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The title compound, tetrabutylammonium chloroheptaisobutyldodeca-μ-oxo-heptasiliconiron, [(C4H9)4N][FeSi7ClO12(C4H9)7], is an ionic species consisting of a tetrabutylammonium cation and an isobutyl silsesquioxane monochloroferrate(III) anion. The FeIII atom in the anion is tetrahedrally coordinated by a single Cl atom and three silanoxides from the tridentate isobutyl silsesquioxane ligand, while the cation exists also in a tetrahedral arrangement.
Supporting information
CCDC reference: 636165
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.008 Å
- R factor = 0.067
- wR factor = 0.170
- Data-to-parameter ratio = 20.6
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.27 Ratio
| Author Response: There is some significant disorder within the isobutyl groups.
|
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 9.20 Ratio
| Author Response: There is some significant disorder within the isobutyl groups.
|
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.02 Ratio
| Author Response: There is some significant disorder within the isobutyl groups.
|
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C22
| Author Response: There is some significant disorder within the isobutyl groups.
|
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.03 Ratio
| Author Response: There is some significant disorder within the isobutyl groups.
|
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C26
| Author Response: There is some significant disorder within the isobutyl groups.
|
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.74
PLAT230_ALERT_2_C Hirshfeld Test Diff for C34 - C35 .. 5.56 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C35 - C36 .. 5.63 su
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si6
| Author Response: There is some significant disorder within the isobutyl groups.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2
| Author Response: There is some significant disorder within the isobutyl groups.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6
| Author Response: There is some significant disorder within the isobutyl groups.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C18
| Author Response: There is some significant disorder within the isobutyl groups.
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30
| Author Response: There is some significant disorder within the isobutyl groups.
|
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C21 - C22 ... 1.38 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C31 - C32 ... 1.39 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C35 - C36 ... 1.41 Ang.
PLAT396_ALERT_2_C Deviating Si-O-Si Angle from 150 Deg for O4 160.90 Deg.
PLAT396_ALERT_2_C Deviating Si-O-Si Angle from 150 Deg for O8 161.80 Deg.
PLAT396_ALERT_2_C Deviating Si-O-Si Angle from 150 Deg for O9 160.50 Deg.
4 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
16 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
18 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
tetrabutylammonium chloroheptaisobutyldodeca-µ-oxo-heptasiliconferrate
top
Crystal data top
(C16H36N)[FeSi7ClO12(C4H9)7] | F(000) = 4856 |
Mr = 1122.17 | Dx = 1.196 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 8154 reflections |
a = 23.6451 (11) Å | θ = 2.2–30.0° |
b = 32.1149 (15) Å | µ = 0.47 mm−1 |
c = 18.3528 (9) Å | T = 150 K |
β = 116.586 (1)° | Block, yellow |
V = 12462.8 (10) Å3 | 0.36 × 0.28 × 0.14 mm |
Z = 8 | |
Data collection top
Bruker SMART APEX CCD diffractometer | 12260 independent reflections |
Radiation source: fine-focus sealed tube | 8887 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.050 |
ω scans | θmax = 26.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −29→29 |
Tmin = 0.849, Tmax = 0.937 | k = −39→39 |
54262 measured reflections | l = −22→22 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.067 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.170 | H-atom parameters constrained |
S = 1.29 | w = 1/[σ2(Fo2) + (0.078P)2] where P = (Fo2 + 2Fc2)/3 |
12260 reflections | (Δ/σ)max = 0.011 |
595 parameters | Δρmax = 1.06 e Å−3 |
0 restraints | Δρmin = −0.39 e Å−3 |
Special details top
Experimental. IR [KBr, \n (cm-1)]: 2953 (vs), 2872 (s), 1477 (m), 1466
(m), 1402 (w), 1383(w), 1365(w), 1331 (w),
1230 (m), 1170 (s), 1101(vs), 1035(s), 939
(s), 835 (m), 738 (m), 470 (s). Analysis
calculated for C44H99FeClNO12Si7: C 47.09, H 8.89, N 1.25%; found: C
46.87, H 9.17, N 1.32%. |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Fe | 0.81780 (2) | 0.067978 (15) | 0.29531 (3) | 0.03476 (15) | |
Cl | 0.89193 (4) | 0.01816 (3) | 0.32439 (6) | 0.0471 (2) | |
Si1 | 0.80387 (4) | 0.14999 (3) | 0.18230 (6) | 0.0323 (2) | |
Si2 | 0.66048 (5) | 0.13932 (4) | 0.09519 (6) | 0.0411 (3) | |
Si3 | 0.64464 (5) | 0.19551 (3) | 0.22278 (6) | 0.0358 (2) | |
Si4 | 0.65241 (4) | 0.11514 (3) | 0.32700 (6) | 0.0351 (2) | |
Si5 | 0.79642 (4) | 0.12701 (3) | 0.42399 (5) | 0.0313 (2) | |
Si6 | 0.66679 (5) | 0.05883 (3) | 0.19917 (6) | 0.0412 (3) | |
Si7 | 0.78663 (4) | 0.20513 (3) | 0.31330 (5) | 0.0303 (2) | |
O1 | 0.82846 (12) | 0.10636 (7) | 0.22764 (15) | 0.0423 (6) | |
O2 | 0.73251 (12) | 0.14612 (9) | 0.10870 (14) | 0.0484 (7) | |
O3 | 0.64127 (12) | 0.17641 (9) | 0.13948 (15) | 0.0471 (7) | |
O4 | 0.63902 (11) | 0.15815 (8) | 0.27761 (15) | 0.0454 (6) | |
O5 | 0.72278 (11) | 0.11668 (7) | 0.40158 (13) | 0.0379 (6) | |
O6 | 0.82626 (11) | 0.09050 (8) | 0.39236 (14) | 0.0421 (6) | |
O7 | 0.73938 (12) | 0.04430 (8) | 0.24068 (17) | 0.0487 (7) | |
O8 | 0.65606 (12) | 0.09535 (9) | 0.13426 (16) | 0.0530 (7) | |
O9 | 0.79843 (11) | 0.17079 (8) | 0.38206 (14) | 0.0424 (6) | |
O10 | 0.71223 (11) | 0.21848 (7) | 0.27195 (14) | 0.0399 (6) | |
O11 | 0.80275 (11) | 0.18543 (7) | 0.24413 (13) | 0.0383 (6) | |
O12 | 0.64778 (12) | 0.07694 (8) | 0.26745 (15) | 0.0486 (7) | |
C1 | 0.85801 (18) | 0.17004 (12) | 0.1427 (2) | 0.0446 (9) | |
H1A | 0.9003 | 0.1733 | 0.1895 | 0.054* | |
H1B | 0.8618 | 0.1485 | 0.1066 | 0.054* | |
C2 | 0.8411 (2) | 0.21106 (14) | 0.0958 (3) | 0.0674 (13) | |
H2A | 0.8181 | 0.2289 | 0.1186 | 0.081* | |
C3 | 0.7978 (3) | 0.20295 (18) | 0.0077 (3) | 0.0915 (18) | |
H3A | 0.7862 | 0.2294 | −0.0219 | 0.137* | |
H3B | 0.7595 | 0.1889 | 0.0029 | 0.137* | |
H3C | 0.8193 | 0.1852 | −0.0156 | 0.137* | |
C4 | 0.9004 (4) | 0.2341 (2) | 0.1058 (4) | 0.124 (3) | |
H4A | 0.8885 | 0.2606 | 0.0762 | 0.186* | |
H4B | 0.9236 | 0.2170 | 0.0837 | 0.186* | |
H4C | 0.9274 | 0.2395 | 0.1637 | 0.186* | |
C5 | 0.60607 (18) | 0.14124 (14) | −0.0145 (2) | 0.0518 (10) | |
H5A | 0.5648 | 0.1298 | −0.0225 | 0.062* | |
H5B | 0.5991 | 0.1708 | −0.0313 | 0.062* | |
C6 | 0.6261 (2) | 0.11837 (16) | −0.0718 (2) | 0.0605 (12) | |
H6A | 0.6682 | 0.1296 | −0.0627 | 0.073* | |
C7 | 0.5793 (3) | 0.1271 (2) | −0.1602 (3) | 0.0959 (19) | |
H7A | 0.5758 | 0.1573 | −0.1696 | 0.144* | |
H7B | 0.5377 | 0.1158 | −0.1711 | 0.144* | |
H7C | 0.5942 | 0.1139 | −0.1965 | 0.144* | |
C8 | 0.6337 (3) | 0.07215 (18) | −0.0543 (3) | 0.0841 (17) | |
H8A | 0.6640 | 0.0676 | 0.0028 | 0.126* | |
H8B | 0.6491 | 0.0587 | −0.0899 | 0.126* | |
H8C | 0.5927 | 0.0601 | −0.0644 | 0.126* | |
C9 | 0.57889 (17) | 0.23212 (12) | 0.2007 (2) | 0.0451 (9) | |
H9A | 0.5431 | 0.2161 | 0.2005 | 0.054* | |
H9B | 0.5925 | 0.2521 | 0.2465 | 0.054* | |
C10 | 0.5538 (2) | 0.25734 (14) | 0.1216 (3) | 0.0572 (11) | |
H10A | 0.5399 | 0.2371 | 0.0754 | 0.069* | |
C11 | 0.6033 (2) | 0.28458 (18) | 0.1172 (3) | 0.0799 (16) | |
H11A | 0.6393 | 0.2675 | 0.1227 | 0.120* | |
H11B | 0.6174 | 0.3051 | 0.1615 | 0.120* | |
H11C | 0.5857 | 0.2991 | 0.0647 | 0.120* | |
C12 | 0.4957 (2) | 0.28238 (17) | 0.1115 (4) | 0.0902 (18) | |
H12A | 0.4796 | 0.2982 | 0.0605 | 0.135* | |
H12B | 0.5075 | 0.3017 | 0.1574 | 0.135* | |
H12C | 0.4629 | 0.2634 | 0.1102 | 0.135* | |
C13 | 0.59168 (17) | 0.10727 (12) | 0.3626 (2) | 0.0444 (9) | |
H13A | 0.5547 | 0.0940 | 0.3177 | 0.053* | |
H13B | 0.6087 | 0.0870 | 0.4080 | 0.053* | |
C14 | 0.5681 (2) | 0.14421 (15) | 0.3909 (3) | 0.0680 (13) | |
H14A | 0.5457 | 0.1617 | 0.3410 | 0.082* | |
C15 | 0.6155 (3) | 0.17173 (19) | 0.4494 (4) | 0.098 (2) | |
H15A | 0.6467 | 0.1790 | 0.4301 | 0.148* | |
H15B | 0.6367 | 0.1576 | 0.5022 | 0.148* | |
H15C | 0.5950 | 0.1972 | 0.4554 | 0.148* | |
C16 | 0.5172 (2) | 0.13231 (17) | 0.4165 (3) | 0.0738 (14) | |
H16A | 0.5031 | 0.1573 | 0.4345 | 0.111* | |
H16B | 0.5345 | 0.1122 | 0.4614 | 0.111* | |
H16C | 0.4812 | 0.1198 | 0.3702 | 0.111* | |
C17 | 0.84048 (17) | 0.13345 (11) | 0.53571 (19) | 0.0369 (8) | |
H17A | 0.8478 | 0.1054 | 0.5609 | 0.044* | |
H17B | 0.8824 | 0.1454 | 0.5482 | 0.044* | |
C18 | 0.80981 (18) | 0.16067 (12) | 0.5770 (2) | 0.0450 (9) | |
H18A | 0.7658 | 0.1502 | 0.5595 | 0.054* | |
C19 | 0.8054 (2) | 0.20575 (14) | 0.5536 (3) | 0.0696 (13) | |
H19A | 0.7816 | 0.2084 | 0.4943 | 0.104* | |
H19B | 0.8481 | 0.2171 | 0.5715 | 0.104* | |
H19C | 0.7837 | 0.2212 | 0.5798 | 0.104* | |
C20 | 0.8453 (3) | 0.15651 (17) | 0.6694 (3) | 0.0835 (16) | |
H20A | 0.8248 | 0.1739 | 0.6946 | 0.125* | |
H20B | 0.8891 | 0.1656 | 0.6881 | 0.125* | |
H20C | 0.8447 | 0.1274 | 0.6848 | 0.125* | |
C21 | 0.6125 (3) | 0.01651 (16) | 0.1409 (3) | 0.0783 (16) | |
H21A | 0.5706 | 0.0296 | 0.1089 | 0.094* | |
H21B | 0.6270 | 0.0066 | 0.1010 | 0.094* | |
C22 | 0.6022 (4) | −0.0185 (2) | 0.1767 (4) | 0.119 (2) | |
H22A | 0.6432 | −0.0313 | 0.2158 | 0.143* | |
C23 | 0.5601 (4) | −0.0515 (2) | 0.1097 (6) | 0.170 (4) | |
H23A | 0.5780 | −0.0562 | 0.0714 | 0.256* | |
H23B | 0.5169 | −0.0409 | 0.0801 | 0.256* | |
H23C | 0.5595 | −0.0779 | 0.1363 | 0.256* | |
C24 | 0.5615 (6) | −0.0070 (3) | 0.2204 (7) | 0.270 (8) | |
H24A | 0.5832 | 0.0146 | 0.2613 | 0.405* | |
H24B | 0.5552 | −0.0317 | 0.2472 | 0.405* | |
H24C | 0.5204 | 0.0036 | 0.1805 | 0.405* | |
C25 | 0.83946 (18) | 0.24976 (12) | 0.3605 (2) | 0.0434 (9) | |
H25A | 0.8180 | 0.2687 | 0.3828 | 0.052* | |
H25B | 0.8780 | 0.2392 | 0.4072 | 0.052* | |
C26 | 0.8601 (2) | 0.27529 (15) | 0.3070 (3) | 0.0650 (13) | |
H26A | 0.8765 | 0.2551 | 0.2794 | 0.078* | |
C27 | 0.9138 (3) | 0.3048 (2) | 0.3554 (4) | 0.127 (3) | |
H27A | 0.9253 | 0.3205 | 0.3182 | 0.191* | |
H27B | 0.9505 | 0.2888 | 0.3935 | 0.191* | |
H27C | 0.9005 | 0.3242 | 0.3859 | 0.191* | |
C28 | 0.8067 (3) | 0.2975 (2) | 0.2419 (4) | 0.121 (3) | |
H28A | 0.7731 | 0.2776 | 0.2107 | 0.182* | |
H28B | 0.8213 | 0.3111 | 0.2055 | 0.182* | |
H28C | 0.7904 | 0.3185 | 0.2661 | 0.182* | |
N | 0.87882 (14) | 0.02840 (10) | 0.05273 (17) | 0.0416 (7) | |
C29 | 0.83980 (19) | 0.04428 (13) | −0.0331 (2) | 0.0540 (11) | |
H29A | 0.8689 | 0.0505 | −0.0572 | 0.065* | |
H29B | 0.8116 | 0.0215 | −0.0656 | 0.065* | |
C30 | 0.7998 (2) | 0.08234 (14) | −0.0425 (3) | 0.0584 (11) | |
H30A | 0.8274 | 0.1063 | −0.0146 | 0.070* | |
H30B | 0.7715 | 0.0773 | −0.0168 | 0.070* | |
C31 | 0.7605 (3) | 0.0925 (2) | −0.1320 (3) | 0.096 (2) | |
H31A | 0.7309 | 0.0691 | −0.1573 | 0.115* | |
H31B | 0.7346 | 0.1173 | −0.1356 | 0.115* | |
C32 | 0.7920 (4) | 0.1001 (3) | −0.1787 (4) | 0.158 (4) | |
H32A | 0.7611 | 0.1057 | −0.2351 | 0.236* | |
H32B | 0.8172 | 0.0756 | −0.1773 | 0.236* | |
H32C | 0.8199 | 0.1242 | −0.1567 | 0.236* | |
C33 | 0.8373 (2) | 0.01577 (13) | 0.0925 (3) | 0.0538 (11) | |
H33A | 0.8648 | 0.0038 | 0.1466 | 0.065* | |
H33B | 0.8178 | 0.0412 | 0.1017 | 0.065* | |
C34 | 0.7854 (2) | −0.01497 (14) | 0.0465 (3) | 0.0698 (13) | |
H34A | 0.8018 | −0.0379 | 0.0252 | 0.084* | |
H34B | 0.7505 | −0.0011 | −0.0001 | 0.084* | |
C35 | 0.7602 (3) | −0.0330 (2) | 0.1079 (4) | 0.106 (2) | |
H35A | 0.7946 | −0.0488 | 0.1518 | 0.127* | |
H35B | 0.7484 | −0.0096 | 0.1334 | 0.127* | |
C36 | 0.7076 (3) | −0.0592 (2) | 0.0680 (5) | 0.133 (3) | |
H36A | 0.6929 | −0.0691 | 0.1071 | 0.199* | |
H36B | 0.7196 | −0.0831 | 0.0447 | 0.199* | |
H36C | 0.6736 | −0.0437 | 0.0243 | 0.199* | |
C37 | 0.91541 (18) | −0.00811 (11) | 0.0440 (2) | 0.0431 (9) | |
H37A | 0.8849 | −0.0270 | 0.0021 | 0.052* | |
H37B | 0.9443 | 0.0025 | 0.0224 | 0.052* | |
C38 | 0.95395 (17) | −0.03370 (11) | 0.1182 (2) | 0.0391 (8) | |
H38A | 0.9258 | −0.0479 | 0.1372 | 0.047* | |
H38B | 0.9832 | −0.0155 | 0.1626 | 0.047* | |
C39 | 0.99108 (18) | −0.06563 (11) | 0.0968 (2) | 0.0441 (9) | |
H39A | 0.9612 | −0.0829 | 0.0510 | 0.053* | |
H39B | 1.0189 | −0.0510 | 0.0779 | 0.053* | |
C40 | 1.0310 (2) | −0.09383 (14) | 0.1666 (3) | 0.0686 (13) | |
H40A | 1.0538 | −0.1136 | 0.1486 | 0.103* | |
H40B | 1.0037 | −0.1091 | 0.1847 | 0.103* | |
H40C | 1.0615 | −0.0771 | 0.2118 | 0.103* | |
C41 | 0.92316 (18) | 0.06185 (11) | 0.1074 (2) | 0.0443 (9) | |
H41A | 0.8974 | 0.0825 | 0.1193 | 0.053* | |
H41B | 0.9519 | 0.0487 | 0.1597 | 0.053* | |
C42 | 0.96273 (18) | 0.08474 (13) | 0.0758 (2) | 0.0510 (10) | |
H42A | 0.9348 | 0.0992 | 0.0246 | 0.061* | |
H42B | 0.9890 | 0.0646 | 0.0636 | 0.061* | |
C43 | 1.00501 (19) | 0.11618 (13) | 0.1371 (3) | 0.0511 (10) | |
H43A | 1.0376 | 0.1012 | 0.1844 | 0.061* | |
H43B | 0.9794 | 0.1328 | 0.1569 | 0.061* | |
C44 | 1.0373 (2) | 0.14524 (16) | 0.1026 (3) | 0.0710 (13) | |
H44A | 1.0655 | 0.1640 | 0.1456 | 0.107* | |
H44B | 1.0054 | 0.1616 | 0.0582 | 0.107* | |
H44C | 1.0620 | 0.1289 | 0.0818 | 0.107* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Fe | 0.0404 (3) | 0.0268 (3) | 0.0408 (3) | 0.0051 (2) | 0.0215 (2) | −0.0007 (2) |
Cl | 0.0503 (6) | 0.0370 (5) | 0.0559 (6) | 0.0144 (4) | 0.0255 (5) | 0.0029 (4) |
Si1 | 0.0329 (5) | 0.0340 (5) | 0.0334 (5) | 0.0024 (4) | 0.0177 (4) | −0.0005 (4) |
Si2 | 0.0329 (5) | 0.0573 (7) | 0.0313 (5) | 0.0032 (5) | 0.0129 (4) | −0.0067 (5) |
Si3 | 0.0329 (5) | 0.0397 (6) | 0.0353 (5) | 0.0074 (4) | 0.0158 (4) | 0.0009 (4) |
Si4 | 0.0346 (5) | 0.0360 (5) | 0.0394 (5) | −0.0036 (4) | 0.0209 (5) | −0.0054 (4) |
Si5 | 0.0336 (5) | 0.0310 (5) | 0.0295 (5) | 0.0025 (4) | 0.0143 (4) | 0.0010 (4) |
Si6 | 0.0388 (6) | 0.0392 (6) | 0.0493 (6) | −0.0096 (4) | 0.0231 (5) | −0.0155 (5) |
Si7 | 0.0330 (5) | 0.0274 (5) | 0.0313 (5) | 0.0004 (4) | 0.0152 (4) | 0.0000 (4) |
O1 | 0.0490 (15) | 0.0338 (13) | 0.0490 (14) | 0.0025 (11) | 0.0264 (13) | 0.0052 (11) |
O2 | 0.0413 (15) | 0.0696 (19) | 0.0359 (13) | 0.0003 (13) | 0.0188 (12) | −0.0074 (13) |
O3 | 0.0405 (15) | 0.0594 (17) | 0.0418 (14) | 0.0062 (12) | 0.0189 (12) | −0.0072 (12) |
O4 | 0.0434 (15) | 0.0493 (16) | 0.0469 (14) | −0.0005 (12) | 0.0231 (13) | 0.0009 (12) |
O5 | 0.0393 (14) | 0.0417 (14) | 0.0366 (13) | −0.0024 (11) | 0.0206 (11) | −0.0009 (11) |
O6 | 0.0450 (15) | 0.0404 (14) | 0.0419 (14) | 0.0051 (11) | 0.0203 (12) | −0.0074 (11) |
O7 | 0.0440 (15) | 0.0357 (14) | 0.0667 (17) | −0.0036 (11) | 0.0249 (14) | −0.0115 (13) |
O8 | 0.0500 (16) | 0.0601 (18) | 0.0475 (15) | −0.0021 (13) | 0.0206 (13) | −0.0078 (14) |
O9 | 0.0452 (15) | 0.0424 (15) | 0.0374 (13) | −0.0030 (12) | 0.0165 (12) | 0.0087 (11) |
O10 | 0.0353 (13) | 0.0368 (14) | 0.0459 (14) | 0.0062 (11) | 0.0164 (12) | 0.0011 (11) |
O11 | 0.0408 (14) | 0.0394 (14) | 0.0366 (13) | 0.0008 (11) | 0.0190 (12) | −0.0039 (11) |
O12 | 0.0494 (16) | 0.0520 (16) | 0.0513 (15) | −0.0094 (12) | 0.0286 (14) | −0.0196 (13) |
C1 | 0.048 (2) | 0.044 (2) | 0.056 (2) | 0.0041 (18) | 0.036 (2) | 0.0018 (18) |
C2 | 0.101 (4) | 0.053 (3) | 0.078 (3) | 0.013 (3) | 0.067 (3) | 0.012 (2) |
C3 | 0.129 (5) | 0.088 (4) | 0.072 (3) | 0.036 (4) | 0.058 (4) | 0.033 (3) |
C4 | 0.182 (7) | 0.085 (5) | 0.147 (6) | −0.051 (5) | 0.110 (6) | −0.001 (4) |
C5 | 0.040 (2) | 0.073 (3) | 0.037 (2) | 0.003 (2) | 0.0114 (18) | −0.003 (2) |
C6 | 0.051 (3) | 0.092 (4) | 0.037 (2) | −0.008 (2) | 0.019 (2) | −0.012 (2) |
C7 | 0.098 (4) | 0.138 (5) | 0.037 (3) | −0.008 (4) | 0.018 (3) | −0.019 (3) |
C8 | 0.078 (4) | 0.112 (5) | 0.060 (3) | 0.013 (3) | 0.029 (3) | −0.023 (3) |
C9 | 0.040 (2) | 0.048 (2) | 0.050 (2) | 0.0128 (17) | 0.0224 (19) | 0.0030 (18) |
C10 | 0.055 (3) | 0.055 (3) | 0.056 (3) | 0.020 (2) | 0.019 (2) | 0.007 (2) |
C11 | 0.086 (4) | 0.093 (4) | 0.072 (3) | 0.018 (3) | 0.046 (3) | 0.034 (3) |
C12 | 0.065 (3) | 0.084 (4) | 0.113 (4) | 0.033 (3) | 0.032 (3) | 0.030 (3) |
C13 | 0.037 (2) | 0.047 (2) | 0.055 (2) | −0.0043 (17) | 0.0257 (19) | 0.0004 (19) |
C14 | 0.065 (3) | 0.070 (3) | 0.090 (3) | −0.008 (2) | 0.054 (3) | −0.016 (3) |
C15 | 0.088 (4) | 0.106 (5) | 0.129 (5) | −0.024 (3) | 0.074 (4) | −0.059 (4) |
C16 | 0.066 (3) | 0.088 (4) | 0.091 (4) | −0.001 (3) | 0.057 (3) | −0.004 (3) |
C17 | 0.042 (2) | 0.0330 (19) | 0.0314 (17) | 0.0044 (15) | 0.0122 (16) | 0.0039 (15) |
C18 | 0.046 (2) | 0.052 (2) | 0.0349 (19) | 0.0018 (18) | 0.0161 (18) | −0.0046 (17) |
C19 | 0.096 (4) | 0.051 (3) | 0.070 (3) | 0.021 (3) | 0.045 (3) | −0.001 (2) |
C20 | 0.112 (4) | 0.091 (4) | 0.041 (2) | 0.010 (3) | 0.029 (3) | −0.011 (3) |
C21 | 0.096 (4) | 0.067 (3) | 0.102 (4) | −0.041 (3) | 0.071 (3) | −0.049 (3) |
C22 | 0.164 (7) | 0.072 (4) | 0.127 (6) | −0.030 (4) | 0.071 (5) | −0.016 (4) |
C23 | 0.190 (8) | 0.119 (6) | 0.261 (11) | −0.109 (6) | 0.154 (8) | −0.116 (7) |
C24 | 0.48 (2) | 0.186 (10) | 0.343 (15) | −0.208 (12) | 0.364 (16) | −0.170 (10) |
C25 | 0.048 (2) | 0.041 (2) | 0.043 (2) | −0.0098 (17) | 0.0221 (19) | −0.0089 (17) |
C26 | 0.079 (3) | 0.055 (3) | 0.061 (3) | −0.022 (2) | 0.031 (3) | 0.001 (2) |
C27 | 0.155 (7) | 0.136 (6) | 0.109 (5) | −0.101 (5) | 0.076 (5) | −0.031 (4) |
C28 | 0.122 (5) | 0.087 (4) | 0.139 (6) | −0.005 (4) | 0.044 (5) | 0.065 (4) |
N | 0.0477 (18) | 0.0421 (18) | 0.0389 (16) | 0.0040 (14) | 0.0229 (15) | −0.0052 (14) |
C29 | 0.050 (2) | 0.060 (3) | 0.044 (2) | 0.009 (2) | 0.015 (2) | −0.007 (2) |
C30 | 0.057 (3) | 0.061 (3) | 0.055 (2) | 0.018 (2) | 0.024 (2) | 0.007 (2) |
C31 | 0.102 (4) | 0.116 (5) | 0.072 (3) | 0.054 (4) | 0.042 (3) | 0.031 (3) |
C32 | 0.197 (8) | 0.190 (9) | 0.124 (6) | 0.123 (7) | 0.106 (6) | 0.092 (6) |
C33 | 0.064 (3) | 0.043 (2) | 0.071 (3) | 0.006 (2) | 0.046 (2) | −0.005 (2) |
C34 | 0.071 (3) | 0.052 (3) | 0.099 (4) | 0.000 (2) | 0.049 (3) | −0.016 (3) |
C35 | 0.099 (4) | 0.098 (4) | 0.164 (6) | −0.045 (4) | 0.097 (5) | −0.079 (4) |
C36 | 0.134 (6) | 0.123 (6) | 0.181 (7) | −0.030 (5) | 0.106 (6) | −0.069 (6) |
C37 | 0.051 (2) | 0.044 (2) | 0.0393 (19) | 0.0045 (18) | 0.0245 (18) | −0.0055 (17) |
C38 | 0.042 (2) | 0.039 (2) | 0.0404 (19) | −0.0030 (16) | 0.0218 (17) | −0.0062 (16) |
C39 | 0.047 (2) | 0.036 (2) | 0.054 (2) | −0.0019 (17) | 0.026 (2) | −0.0046 (17) |
C40 | 0.080 (3) | 0.050 (3) | 0.083 (3) | 0.016 (2) | 0.043 (3) | 0.006 (2) |
C41 | 0.055 (2) | 0.039 (2) | 0.039 (2) | 0.0059 (18) | 0.0210 (19) | −0.0032 (16) |
C42 | 0.042 (2) | 0.062 (3) | 0.046 (2) | 0.0056 (19) | 0.0165 (19) | 0.003 (2) |
C43 | 0.046 (2) | 0.050 (2) | 0.058 (2) | 0.0039 (19) | 0.024 (2) | −0.003 (2) |
C44 | 0.052 (3) | 0.074 (3) | 0.079 (3) | −0.002 (2) | 0.022 (3) | 0.011 (3) |
Geometric parameters (Å, º) top
Fe—O7 | 1.832 (2) | C18—C20 | 1.524 (5) |
Fe—O1 | 1.846 (2) | C18—H18A | 1.0000 |
Fe—O6 | 1.848 (2) | C19—H19A | 0.9800 |
Fe—Cl | 2.2537 (10) | C19—H19B | 0.9800 |
Si1—O1 | 1.600 (2) | C19—H19C | 0.9800 |
Si1—O11 | 1.616 (2) | C20—H20A | 0.9800 |
Si1—O2 | 1.627 (3) | C20—H20B | 0.9800 |
Si1—C1 | 1.848 (4) | C20—H20C | 0.9800 |
Si2—O8 | 1.608 (3) | C21—C22 | 1.379 (8) |
Si2—O3 | 1.617 (3) | C21—H21A | 0.9900 |
Si2—O2 | 1.622 (3) | C21—H21B | 0.9900 |
Si2—C5 | 1.842 (4) | C22—C24 | 1.549 (11) |
Si3—O4 | 1.609 (3) | C22—C23 | 1.590 (8) |
Si3—O3 | 1.616 (3) | C22—H22A | 1.0000 |
Si3—O10 | 1.619 (3) | C23—H23A | 0.9800 |
Si3—C9 | 1.844 (4) | C23—H23B | 0.9800 |
Si4—O4 | 1.604 (3) | C23—H23C | 0.9800 |
Si4—O5 | 1.614 (2) | C24—H24A | 0.9800 |
Si4—O12 | 1.614 (3) | C24—H24B | 0.9800 |
Si4—C13 | 1.842 (4) | C24—H24C | 0.9800 |
Si5—O6 | 1.605 (2) | C25—C26 | 1.518 (5) |
Si5—O9 | 1.614 (2) | C25—H25A | 0.9900 |
Si5—O5 | 1.634 (2) | C25—H25B | 0.9900 |
Si5—C17 | 1.849 (3) | C26—C28 | 1.476 (7) |
Si6—O7 | 1.604 (3) | C26—C27 | 1.514 (7) |
Si6—O8 | 1.609 (3) | C26—H26A | 1.0000 |
Si6—O12 | 1.617 (3) | C27—H27A | 0.9800 |
Si6—C21 | 1.847 (4) | C27—H27B | 0.9800 |
Si7—O9 | 1.604 (2) | C27—H27C | 0.9800 |
Si7—O11 | 1.609 (2) | C28—H28A | 0.9800 |
Si7—O10 | 1.631 (2) | C28—H28B | 0.9800 |
Si7—C25 | 1.843 (4) | C28—H28C | 0.9800 |
C1—C2 | 1.526 (6) | N—C37 | 1.508 (4) |
C1—H1A | 0.9900 | N—C29 | 1.515 (5) |
C1—H1B | 0.9900 | N—C33 | 1.516 (5) |
C2—C3 | 1.500 (7) | N—C41 | 1.523 (5) |
C2—C4 | 1.523 (7) | C29—C30 | 1.508 (6) |
C2—H2A | 1.0000 | C29—H29A | 0.9900 |
C3—H3A | 0.9800 | C29—H29B | 0.9900 |
C3—H3B | 0.9800 | C30—C31 | 1.517 (6) |
C3—H3C | 0.9800 | C30—H30A | 0.9900 |
C4—H4A | 0.9800 | C30—H30B | 0.9900 |
C4—H4B | 0.9800 | C31—C32 | 1.385 (8) |
C4—H4C | 0.9800 | C31—H31A | 0.9900 |
C5—C6 | 1.521 (5) | C31—H31B | 0.9900 |
C5—H5A | 0.9900 | C32—H32A | 0.9800 |
C5—H5B | 0.9900 | C32—H32B | 0.9800 |
C6—C8 | 1.513 (7) | C32—H32C | 0.9800 |
C6—C7 | 1.526 (6) | C33—C34 | 1.506 (6) |
C6—H6A | 1.0000 | C33—H33A | 0.9900 |
C7—H7A | 0.9800 | C33—H33B | 0.9900 |
C7—H7B | 0.9800 | C34—C35 | 1.600 (8) |
C7—H7C | 0.9800 | C34—H34A | 0.9900 |
C8—H8A | 0.9800 | C34—H34B | 0.9900 |
C8—H8B | 0.9800 | C35—C36 | 1.405 (8) |
C8—H8C | 0.9800 | C35—H35A | 0.9900 |
C9—C10 | 1.530 (5) | C35—H35B | 0.9900 |
C9—H9A | 0.9900 | C36—H36A | 0.9800 |
C9—H9B | 0.9900 | C36—H36B | 0.9800 |
C10—C11 | 1.493 (7) | C36—H36C | 0.9800 |
C10—C12 | 1.528 (6) | C37—C38 | 1.500 (5) |
C10—H10A | 1.0000 | C37—H37A | 0.9900 |
C11—H11A | 0.9800 | C37—H37B | 0.9900 |
C11—H11B | 0.9800 | C38—C39 | 1.512 (5) |
C11—H11C | 0.9800 | C38—H38A | 0.9900 |
C12—H12A | 0.9800 | C38—H38B | 0.9900 |
C12—H12B | 0.9800 | C39—C40 | 1.507 (6) |
C12—H12C | 0.9800 | C39—H39A | 0.9900 |
C13—C14 | 1.499 (6) | C39—H39B | 0.9900 |
C13—H13A | 0.9900 | C40—H40A | 0.9800 |
C13—H13B | 0.9900 | C40—H40B | 0.9800 |
C14—C15 | 1.453 (7) | C40—H40C | 0.9800 |
C14—C16 | 1.525 (6) | C41—C42 | 1.495 (5) |
C14—H14A | 1.0000 | C41—H41A | 0.9900 |
C15—H15A | 0.9800 | C41—H41B | 0.9900 |
C15—H15B | 0.9800 | C42—C43 | 1.509 (5) |
C15—H15C | 0.9800 | C42—H42A | 0.9900 |
C16—H16A | 0.9800 | C42—H42B | 0.9900 |
C16—H16B | 0.9800 | C43—C44 | 1.512 (6) |
C16—H16C | 0.9800 | C43—H43A | 0.9900 |
C17—C18 | 1.535 (5) | C43—H43B | 0.9900 |
C17—H17A | 0.9900 | C44—H44A | 0.9800 |
C17—H17B | 0.9900 | C44—H44B | 0.9800 |
C18—C19 | 1.500 (6) | C44—H44C | 0.9800 |
| | | |
O7—Fe—O1 | 108.57 (12) | C19—C18—H18A | 107.7 |
O7—Fe—O6 | 109.65 (11) | C20—C18—H18A | 107.7 |
O1—Fe—O6 | 113.50 (11) | C17—C18—H18A | 107.7 |
O7—Fe—Cl | 108.93 (8) | C18—C19—H19A | 109.5 |
O1—Fe—Cl | 107.91 (8) | C18—C19—H19B | 109.5 |
O6—Fe—Cl | 108.19 (8) | H19A—C19—H19B | 109.5 |
O1—Si1—O11 | 111.60 (13) | C18—C19—H19C | 109.5 |
O1—Si1—O2 | 111.43 (14) | H19A—C19—H19C | 109.5 |
O11—Si1—O2 | 107.46 (13) | H19B—C19—H19C | 109.5 |
O1—Si1—C1 | 110.79 (16) | C18—C20—H20A | 109.5 |
O11—Si1—C1 | 105.22 (16) | C18—C20—H20B | 109.5 |
O2—Si1—C1 | 110.11 (16) | H20A—C20—H20B | 109.5 |
O8—Si2—O3 | 109.49 (14) | C18—C20—H20C | 109.5 |
O8—Si2—O2 | 108.86 (15) | H20A—C20—H20C | 109.5 |
O3—Si2—O2 | 109.62 (14) | H20B—C20—H20C | 109.5 |
O8—Si2—C5 | 111.33 (18) | C22—C21—Si6 | 123.4 (5) |
O3—Si2—C5 | 107.99 (17) | C22—C21—H21A | 106.5 |
O2—Si2—C5 | 109.53 (16) | Si6—C21—H21A | 106.5 |
O4—Si3—O3 | 109.02 (14) | C22—C21—H21B | 106.5 |
O4—Si3—O10 | 109.17 (13) | Si6—C21—H21B | 106.5 |
O3—Si3—O10 | 108.59 (14) | H21A—C21—H21B | 106.5 |
O4—Si3—C9 | 108.39 (16) | C21—C22—C24 | 109.5 (7) |
O3—Si3—C9 | 110.75 (16) | C21—C22—C23 | 111.0 (6) |
O10—Si3—C9 | 110.89 (16) | C24—C22—C23 | 104.0 (7) |
O4—Si4—O5 | 108.70 (13) | C21—C22—H22A | 110.7 |
O4—Si4—O12 | 109.60 (14) | C24—C22—H22A | 110.7 |
O5—Si4—O12 | 109.22 (14) | C23—C22—H22A | 110.7 |
O4—Si4—C13 | 109.31 (16) | C22—C23—H23A | 109.5 |
O5—Si4—C13 | 112.01 (15) | C22—C23—H23B | 109.5 |
O12—Si4—C13 | 107.97 (16) | H23A—C23—H23B | 109.5 |
O6—Si5—O9 | 110.64 (13) | C22—C23—H23C | 109.5 |
O6—Si5—O5 | 110.61 (13) | H23A—C23—H23C | 109.5 |
O9—Si5—O5 | 108.20 (13) | H23B—C23—H23C | 109.5 |
O6—Si5—C17 | 111.21 (14) | C22—C24—H24A | 109.5 |
O9—Si5—C17 | 108.01 (15) | C22—C24—H24B | 109.5 |
O5—Si5—C17 | 108.06 (14) | H24A—C24—H24B | 109.5 |
O7—Si6—O8 | 110.14 (15) | C22—C24—H24C | 109.5 |
O7—Si6—O12 | 110.24 (14) | H24A—C24—H24C | 109.5 |
O8—Si6—O12 | 107.78 (15) | H24B—C24—H24C | 109.5 |
O7—Si6—C21 | 112.3 (2) | C26—C25—Si7 | 117.5 (3) |
O8—Si6—C21 | 105.6 (2) | C26—C25—H25A | 107.9 |
O12—Si6—C21 | 110.56 (18) | Si7—C25—H25A | 107.9 |
O9—Si7—O11 | 109.35 (13) | C26—C25—H25B | 107.9 |
O9—Si7—O10 | 108.57 (13) | Si7—C25—H25B | 107.9 |
O11—Si7—O10 | 108.86 (13) | H25A—C25—H25B | 107.2 |
O9—Si7—C25 | 108.80 (15) | C28—C26—C27 | 111.2 (5) |
O11—Si7—C25 | 109.06 (15) | C28—C26—C25 | 112.3 (4) |
O10—Si7—C25 | 112.16 (16) | C27—C26—C25 | 112.7 (4) |
Si1—O1—Fe | 143.84 (16) | C28—C26—H26A | 106.7 |
Si2—O2—Si1 | 139.90 (16) | C27—C26—H26A | 106.7 |
Si3—O3—Si2 | 148.10 (18) | C25—C26—H26A | 106.7 |
Si4—O4—Si3 | 160.86 (18) | C26—C27—H27A | 109.5 |
Si4—O5—Si5 | 142.90 (15) | C26—C27—H27B | 109.5 |
Si5—O6—Fe | 139.36 (15) | H27A—C27—H27B | 109.5 |
Si6—O7—Fe | 138.14 (16) | C26—C27—H27C | 109.5 |
Si2—O8—Si6 | 161.81 (19) | H27A—C27—H27C | 109.5 |
Si7—O9—Si5 | 160.49 (17) | H27B—C27—H27C | 109.5 |
Si3—O10—Si7 | 136.84 (16) | C26—C28—H28A | 109.5 |
Si7—O11—Si1 | 156.20 (17) | C26—C28—H28B | 109.5 |
Si4—O12—Si6 | 147.15 (18) | H28A—C28—H28B | 109.5 |
C2—C1—Si1 | 118.0 (3) | C26—C28—H28C | 109.5 |
C2—C1—H1A | 107.8 | H28A—C28—H28C | 109.5 |
Si1—C1—H1A | 107.8 | H28B—C28—H28C | 109.5 |
C2—C1—H1B | 107.8 | C37—N—C29 | 105.2 (3) |
Si1—C1—H1B | 107.8 | C37—N—C33 | 111.7 (3) |
H1A—C1—H1B | 107.1 | C29—N—C33 | 111.5 (3) |
C3—C2—C4 | 111.2 (5) | C37—N—C41 | 111.1 (3) |
C3—C2—C1 | 109.8 (4) | C29—N—C41 | 111.5 (3) |
C4—C2—C1 | 110.9 (4) | C33—N—C41 | 105.9 (3) |
C3—C2—H2A | 108.3 | C30—C29—N | 116.8 (3) |
C4—C2—H2A | 108.3 | C30—C29—H29A | 108.1 |
C1—C2—H2A | 108.3 | N—C29—H29A | 108.1 |
C2—C3—H3A | 109.5 | C30—C29—H29B | 108.1 |
C2—C3—H3B | 109.5 | N—C29—H29B | 108.1 |
H3A—C3—H3B | 109.5 | H29A—C29—H29B | 107.3 |
C2—C3—H3C | 109.5 | C29—C30—C31 | 110.3 (4) |
H3A—C3—H3C | 109.5 | C29—C30—H30A | 109.6 |
H3B—C3—H3C | 109.5 | C31—C30—H30A | 109.6 |
C2—C4—H4A | 109.5 | C29—C30—H30B | 109.6 |
C2—C4—H4B | 109.5 | C31—C30—H30B | 109.6 |
H4A—C4—H4B | 109.5 | H30A—C30—H30B | 108.1 |
C2—C4—H4C | 109.5 | C32—C31—C30 | 118.0 (6) |
H4A—C4—H4C | 109.5 | C32—C31—H31A | 107.8 |
H4B—C4—H4C | 109.5 | C30—C31—H31A | 107.8 |
C6—C5—Si2 | 117.3 (3) | C32—C31—H31B | 107.8 |
C6—C5—H5A | 108.0 | C30—C31—H31B | 107.8 |
Si2—C5—H5A | 108.0 | H31A—C31—H31B | 107.1 |
C6—C5—H5B | 108.0 | C31—C32—H32A | 109.5 |
Si2—C5—H5B | 108.0 | C31—C32—H32B | 109.5 |
H5A—C5—H5B | 107.2 | H32A—C32—H32B | 109.5 |
C8—C6—C5 | 111.8 (4) | C31—C32—H32C | 109.5 |
C8—C6—C7 | 111.5 (4) | H32A—C32—H32C | 109.5 |
C5—C6—C7 | 110.1 (4) | H32B—C32—H32C | 109.5 |
C8—C6—H6A | 107.8 | C34—C33—N | 116.5 (3) |
C5—C6—H6A | 107.8 | C34—C33—H33A | 108.2 |
C7—C6—H6A | 107.8 | N—C33—H33A | 108.2 |
C6—C7—H7A | 109.5 | C34—C33—H33B | 108.2 |
C6—C7—H7B | 109.5 | N—C33—H33B | 108.2 |
H7A—C7—H7B | 109.5 | H33A—C33—H33B | 107.3 |
C6—C7—H7C | 109.5 | C33—C34—C35 | 108.1 (4) |
H7A—C7—H7C | 109.5 | C33—C34—H34A | 110.1 |
H7B—C7—H7C | 109.5 | C35—C34—H34A | 110.1 |
C6—C8—H8A | 109.5 | C33—C34—H34B | 110.1 |
C6—C8—H8B | 109.5 | C35—C34—H34B | 110.1 |
H8A—C8—H8B | 109.5 | H34A—C34—H34B | 108.4 |
C6—C8—H8C | 109.5 | C36—C35—C34 | 111.8 (6) |
H8A—C8—H8C | 109.5 | C36—C35—H35A | 109.3 |
H8B—C8—H8C | 109.5 | C34—C35—H35A | 109.3 |
C10—C9—Si3 | 118.5 (3) | C36—C35—H35B | 109.3 |
C10—C9—H9A | 107.7 | C34—C35—H35B | 109.3 |
Si3—C9—H9A | 107.7 | H35A—C35—H35B | 107.9 |
C10—C9—H9B | 107.7 | C35—C36—H36A | 109.5 |
Si3—C9—H9B | 107.7 | C35—C36—H36B | 109.5 |
H9A—C9—H9B | 107.1 | H36A—C36—H36B | 109.5 |
C11—C10—C12 | 111.6 (4) | C35—C36—H36C | 109.5 |
C11—C10—C9 | 112.3 (4) | H36A—C36—H36C | 109.5 |
C12—C10—C9 | 109.9 (4) | H36B—C36—H36C | 109.5 |
C11—C10—H10A | 107.6 | C38—C37—N | 118.2 (3) |
C12—C10—H10A | 107.6 | C38—C37—H37A | 107.7 |
C9—C10—H10A | 107.6 | N—C37—H37A | 107.7 |
C10—C11—H11A | 109.5 | C38—C37—H37B | 107.7 |
C10—C11—H11B | 109.5 | N—C37—H37B | 107.7 |
H11A—C11—H11B | 109.5 | H37A—C37—H37B | 107.1 |
C10—C11—H11C | 109.5 | C37—C38—C39 | 108.8 (3) |
H11A—C11—H11C | 109.5 | C37—C38—H38A | 109.9 |
H11B—C11—H11C | 109.5 | C39—C38—H38A | 109.9 |
C10—C12—H12A | 109.5 | C37—C38—H38B | 109.9 |
C10—C12—H12B | 109.5 | C39—C38—H38B | 109.9 |
H12A—C12—H12B | 109.5 | H38A—C38—H38B | 108.3 |
C10—C12—H12C | 109.5 | C40—C39—C38 | 113.7 (3) |
H12A—C12—H12C | 109.5 | C40—C39—H39A | 108.8 |
H12B—C12—H12C | 109.5 | C38—C39—H39A | 108.8 |
C14—C13—Si4 | 118.9 (3) | C40—C39—H39B | 108.8 |
C14—C13—H13A | 107.6 | C38—C39—H39B | 108.8 |
Si4—C13—H13A | 107.6 | H39A—C39—H39B | 107.7 |
C14—C13—H13B | 107.6 | C39—C40—H40A | 109.5 |
Si4—C13—H13B | 107.6 | C39—C40—H40B | 109.5 |
H13A—C13—H13B | 107.0 | H40A—C40—H40B | 109.5 |
C15—C14—C13 | 117.0 (4) | C39—C40—H40C | 109.5 |
C15—C14—C16 | 112.3 (4) | H40A—C40—H40C | 109.5 |
C13—C14—C16 | 112.1 (4) | H40B—C40—H40C | 109.5 |
C15—C14—H14A | 104.7 | C42—C41—N | 117.2 (3) |
C13—C14—H14A | 104.7 | C42—C41—H41A | 108.0 |
C16—C14—H14A | 104.7 | N—C41—H41A | 108.0 |
C14—C15—H15A | 109.5 | C42—C41—H41B | 108.0 |
C14—C15—H15B | 109.5 | N—C41—H41B | 108.0 |
H15A—C15—H15B | 109.5 | H41A—C41—H41B | 107.2 |
C14—C15—H15C | 109.5 | C41—C42—C43 | 111.2 (3) |
H15A—C15—H15C | 109.5 | C41—C42—H42A | 109.4 |
H15B—C15—H15C | 109.5 | C43—C42—H42A | 109.4 |
C14—C16—H16A | 109.5 | C41—C42—H42B | 109.4 |
C14—C16—H16B | 109.5 | C43—C42—H42B | 109.4 |
H16A—C16—H16B | 109.5 | H42A—C42—H42B | 108.0 |
C14—C16—H16C | 109.5 | C42—C43—C44 | 113.0 (4) |
H16A—C16—H16C | 109.5 | C42—C43—H43A | 109.0 |
H16B—C16—H16C | 109.5 | C44—C43—H43A | 109.0 |
C18—C17—Si5 | 117.1 (2) | C42—C43—H43B | 109.0 |
C18—C17—H17A | 108.0 | C44—C43—H43B | 109.0 |
Si5—C17—H17A | 108.0 | H43A—C43—H43B | 107.8 |
C18—C17—H17B | 108.0 | C43—C44—H44A | 109.5 |
Si5—C17—H17B | 108.0 | C43—C44—H44B | 109.5 |
H17A—C17—H17B | 107.3 | H44A—C44—H44B | 109.5 |
C19—C18—C20 | 109.6 (4) | C43—C44—H44C | 109.5 |
C19—C18—C17 | 113.3 (3) | H44A—C44—H44C | 109.5 |
C20—C18—C17 | 110.7 (3) | H44B—C44—H44C | 109.5 |
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