Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100001293/fr1249sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270100001293/fr1249Isup2.hkl |
Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SHELXTL (Sheldrick, 1997a); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 199b); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Zr(CH3((C5H5)2](C19H3BF15) | F(000) = 1504 |
Mr = 763.46 | Dx = 1.845 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 12.1506 (7) Å | Cell parameters from 5844 reflections |
b = 15.4040 (9) Å | θ = 2–26° |
c = 15.5477 (9) Å | µ = 0.53 mm−1 |
β = 109.199 (1)° | T = 183 K |
V = 2748.2 (3) Å3 | Block, colorless |
Z = 4 | 0.38 × 0.36 × 0.32 mm |
CCD area detector diffractometer | 5534 independent reflections |
Radiation source: fine-focus sealed tube | 4409 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
φ and ω scans | θmax = 26.4°, θmin = 1.9° |
Absorption correction: empirical | h = −15→14 |
Tmin = 0.826, Tmax = 0.850 | k = −18→18 |
13008 measured reflections | l = −19→19 |
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)] = 0.027 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.068 | All H-atom parameters refined |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0357P)2 + 0.0434P] where P = (Fo2 + 2Fc2)/3 |
5534 reflections | (Δ/σ)max = 0.001 |
488 parameters | Δρmax = 0.33 e Å−3 |
0 restraints | Δρmin = −0.35 e Å−3 |
Experimental. '(SADABS; Blessing, 1995)' |
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. |
x | y | z | Uiso*/Ueq | ||
Zr | 0.557993 (16) | 0.779337 (13) | 0.748819 (12) | 0.02282 (7) | |
B | 0.70058 (19) | 0.82119 (15) | 0.53985 (15) | 0.0232 (5) | |
F14 | 0.50788 (10) | 0.70021 (8) | 0.47808 (9) | 0.0371 (3) | |
F15 | 0.50664 (13) | 0.53944 (9) | 0.41948 (10) | 0.0535 (4) | |
F16 | 0.70872 (14) | 0.46308 (9) | 0.41540 (10) | 0.0576 (4) | |
F17 | 0.90838 (12) | 0.55801 (9) | 0.46479 (10) | 0.0527 (4) | |
F18 | 0.91167 (10) | 0.72025 (8) | 0.51875 (9) | 0.0368 (3) | |
F20 | 0.89435 (10) | 0.75109 (8) | 0.68801 (8) | 0.0328 (3) | |
F21 | 1.10209 (11) | 0.82136 (9) | 0.76787 (9) | 0.0438 (3) | |
F22 | 1.15421 (11) | 0.98155 (9) | 0.71575 (10) | 0.0488 (4) | |
F23 | 0.99132 (11) | 1.06745 (8) | 0.57922 (9) | 0.0417 (3) | |
F24 | 0.78437 (10) | 0.99928 (8) | 0.49780 (8) | 0.0349 (3) | |
F26 | 0.76286 (10) | 0.84197 (8) | 0.37848 (8) | 0.0354 (3) | |
F27 | 0.62740 (12) | 0.89438 (9) | 0.21339 (8) | 0.0465 (4) | |
F28 | 0.40755 (12) | 0.95317 (9) | 0.18806 (8) | 0.0452 (3) | |
F29 | 0.32879 (10) | 0.96204 (8) | 0.33274 (9) | 0.0389 (3) | |
F30 | 0.45882 (10) | 0.90670 (8) | 0.49553 (8) | 0.0342 (3) | |
C1 | 0.38120 (18) | 0.86563 (18) | 0.65916 (16) | 0.0381 (6) | |
H1 | 0.3918 (19) | 0.9165 (15) | 0.6231 (17) | 0.043 (7)* | |
C2 | 0.35801 (19) | 0.7791 (2) | 0.63143 (17) | 0.0441 (7) | |
H2 | 0.348 (2) | 0.7599 (18) | 0.577 (2) | 0.055 (8)* | |
C3 | 0.3508 (2) | 0.73065 (19) | 0.70635 (18) | 0.0421 (6) | |
H3 | 0.3391 (19) | 0.6748 (16) | 0.7079 (16) | 0.035 (7)* | |
C4 | 0.37151 (19) | 0.78739 (16) | 0.78004 (16) | 0.0351 (5) | |
H4 | 0.3687 (18) | 0.7736 (14) | 0.8353 (16) | 0.031 (6)* | |
C5 | 0.39039 (19) | 0.87060 (17) | 0.75107 (16) | 0.0346 (5) | |
H5 | 0.4073 (18) | 0.9199 (15) | 0.7873 (15) | 0.032 (6)* | |
C6 | 0.6450 (2) | 0.85404 (18) | 0.89804 (16) | 0.0411 (6) | |
H6 | 0.6083 (19) | 0.8994 (16) | 0.9123 (16) | 0.036 (6)* | |
C7 | 0.6273 (2) | 0.76756 (18) | 0.91729 (15) | 0.0380 (6) | |
H7 | 0.581 (2) | 0.7457 (17) | 0.9462 (18) | 0.050 (8)* | |
C8 | 0.7035 (2) | 0.71538 (18) | 0.88845 (14) | 0.0360 (5) | |
H8 | 0.7092 (19) | 0.6557 (16) | 0.8911 (16) | 0.038 (7)* | |
C9 | 0.76638 (19) | 0.77009 (17) | 0.85046 (15) | 0.0381 (6) | |
H9 | 0.823 (2) | 0.7537 (17) | 0.8259 (17) | 0.047 (7)* | |
C10 | 0.7311 (2) | 0.85572 (18) | 0.85665 (16) | 0.0420 (6) | |
H10 | 0.759 (2) | 0.9043 (17) | 0.8365 (18) | 0.052 (8)* | |
C11 | 0.5669 (3) | 0.63865 (17) | 0.71250 (18) | 0.0402 (6) | |
H11A | 0.540 (2) | 0.600 (2) | 0.747 (2) | 0.074 (10)* | |
H11B | 0.645 (2) | 0.6258 (16) | 0.7137 (18) | 0.051 (8)* | |
H11C | 0.523 (2) | 0.6301 (15) | 0.6542 (18) | 0.041 (7)* | |
C12 | 0.64023 (19) | 0.81673 (16) | 0.62176 (14) | 0.0249 (4) | |
H12B | 0.690 (2) | 0.7811 (14) | 0.6661 (17) | 0.036 (6)* | |
H12C | 0.565 (2) | 0.7922 (13) | 0.5969 (15) | 0.032 (6)* | |
H12A | 0.6362 (19) | 0.8722 (16) | 0.6485 (15) | 0.036 (6)* | |
C13 | 0.71153 (17) | 0.71931 (13) | 0.50764 (13) | 0.0246 (4) | |
C14 | 0.61231 (18) | 0.66711 (14) | 0.47957 (14) | 0.0287 (5) | |
C15 | 0.6082 (2) | 0.58305 (15) | 0.44860 (15) | 0.0364 (5) | |
C16 | 0.7084 (2) | 0.54521 (14) | 0.44497 (15) | 0.0379 (6) | |
C17 | 0.8092 (2) | 0.59285 (15) | 0.47017 (15) | 0.0364 (5) | |
C18 | 0.80846 (18) | 0.67758 (14) | 0.49938 (13) | 0.0283 (5) | |
C19 | 0.82772 (16) | 0.86938 (13) | 0.58618 (13) | 0.0234 (4) | |
C20 | 0.91411 (17) | 0.83058 (13) | 0.65756 (13) | 0.0258 (4) | |
C21 | 1.02308 (17) | 0.86519 (15) | 0.70103 (14) | 0.0307 (5) | |
C22 | 1.04950 (17) | 0.94519 (15) | 0.67425 (15) | 0.0328 (5) | |
C23 | 0.96733 (18) | 0.98821 (14) | 0.60599 (15) | 0.0304 (5) | |
C24 | 0.85937 (17) | 0.95054 (14) | 0.56392 (13) | 0.0264 (5) | |
C25 | 0.61761 (16) | 0.86851 (13) | 0.44544 (13) | 0.0231 (4) | |
C26 | 0.65389 (17) | 0.86982 (13) | 0.36913 (14) | 0.0259 (4) | |
C27 | 0.58703 (19) | 0.89683 (14) | 0.28387 (14) | 0.0299 (5) | |
C28 | 0.47588 (19) | 0.92689 (14) | 0.27088 (14) | 0.0306 (5) | |
C29 | 0.43663 (17) | 0.93042 (13) | 0.34409 (14) | 0.0280 (5) | |
C30 | 0.50636 (16) | 0.90132 (13) | 0.42805 (13) | 0.0238 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zr | 0.02166 (10) | 0.02665 (12) | 0.01954 (10) | −0.00163 (8) | 0.00595 (7) | 0.00034 (8) |
B | 0.0226 (11) | 0.0248 (13) | 0.0232 (11) | 0.0014 (10) | 0.0087 (9) | 0.0008 (9) |
F14 | 0.0259 (6) | 0.0411 (8) | 0.0411 (7) | −0.0034 (6) | 0.0067 (6) | −0.0057 (6) |
F15 | 0.0571 (9) | 0.0400 (9) | 0.0562 (9) | −0.0184 (7) | 0.0088 (8) | −0.0135 (7) |
F16 | 0.0883 (12) | 0.0289 (8) | 0.0490 (9) | 0.0117 (8) | 0.0134 (8) | −0.0079 (7) |
F17 | 0.0566 (9) | 0.0520 (9) | 0.0507 (9) | 0.0289 (7) | 0.0192 (7) | −0.0028 (7) |
F18 | 0.0293 (6) | 0.0442 (8) | 0.0406 (7) | 0.0055 (6) | 0.0164 (6) | −0.0040 (6) |
F20 | 0.0316 (6) | 0.0344 (7) | 0.0310 (7) | 0.0040 (5) | 0.0084 (5) | 0.0089 (5) |
F21 | 0.0309 (7) | 0.0550 (9) | 0.0359 (7) | 0.0061 (6) | −0.0019 (6) | 0.0022 (7) |
F22 | 0.0284 (7) | 0.0549 (9) | 0.0561 (9) | −0.0127 (6) | 0.0044 (6) | −0.0108 (7) |
F23 | 0.0432 (7) | 0.0340 (8) | 0.0504 (8) | −0.0123 (6) | 0.0187 (7) | −0.0022 (6) |
F24 | 0.0350 (7) | 0.0289 (7) | 0.0363 (7) | −0.0002 (5) | 0.0055 (6) | 0.0063 (6) |
F26 | 0.0350 (7) | 0.0440 (8) | 0.0330 (7) | 0.0125 (6) | 0.0191 (6) | 0.0051 (6) |
F27 | 0.0650 (9) | 0.0533 (9) | 0.0275 (7) | 0.0136 (7) | 0.0236 (7) | 0.0047 (6) |
F28 | 0.0512 (8) | 0.0465 (9) | 0.0268 (7) | 0.0048 (7) | −0.0023 (6) | 0.0080 (6) |
F29 | 0.0245 (6) | 0.0399 (8) | 0.0481 (8) | 0.0071 (5) | 0.0061 (6) | 0.0102 (6) |
F30 | 0.0290 (6) | 0.0433 (8) | 0.0349 (7) | 0.0090 (6) | 0.0169 (5) | 0.0075 (6) |
C1 | 0.0219 (11) | 0.0583 (18) | 0.0357 (13) | 0.0119 (11) | 0.0117 (10) | 0.0131 (12) |
C2 | 0.0213 (11) | 0.081 (2) | 0.0261 (12) | −0.0021 (12) | 0.0029 (9) | −0.0067 (13) |
C3 | 0.0270 (12) | 0.0498 (18) | 0.0494 (15) | −0.0156 (11) | 0.0124 (11) | −0.0081 (13) |
C4 | 0.0279 (11) | 0.0490 (15) | 0.0340 (12) | −0.0040 (10) | 0.0176 (10) | 0.0059 (11) |
C5 | 0.0250 (11) | 0.0445 (15) | 0.0364 (13) | 0.0048 (10) | 0.0129 (10) | 0.0032 (11) |
C6 | 0.0375 (13) | 0.0456 (17) | 0.0313 (12) | 0.0064 (12) | −0.0006 (10) | −0.0140 (11) |
C7 | 0.0347 (12) | 0.0579 (18) | 0.0197 (11) | 0.0030 (12) | 0.0065 (9) | 0.0001 (11) |
C8 | 0.0367 (12) | 0.0427 (16) | 0.0225 (11) | 0.0068 (11) | 0.0014 (9) | 0.0042 (10) |
C9 | 0.0247 (11) | 0.0575 (18) | 0.0259 (11) | 0.0044 (11) | 0.0001 (9) | −0.0024 (11) |
C10 | 0.0355 (13) | 0.0458 (17) | 0.0327 (13) | −0.0112 (12) | −0.0053 (10) | −0.0006 (11) |
C11 | 0.0516 (16) | 0.0319 (15) | 0.0331 (14) | −0.0055 (12) | 0.0087 (12) | 0.0015 (11) |
C12 | 0.0236 (11) | 0.0288 (13) | 0.0232 (10) | 0.0012 (9) | 0.0088 (9) | 0.0005 (9) |
C13 | 0.0270 (10) | 0.0267 (11) | 0.0197 (9) | 0.0032 (9) | 0.0072 (8) | 0.0025 (8) |
C14 | 0.0320 (11) | 0.0282 (13) | 0.0245 (11) | 0.0020 (9) | 0.0076 (9) | 0.0009 (9) |
C15 | 0.0463 (14) | 0.0317 (14) | 0.0275 (12) | −0.0032 (11) | 0.0070 (10) | −0.0002 (10) |
C16 | 0.0606 (16) | 0.0222 (12) | 0.0271 (12) | 0.0054 (11) | 0.0094 (11) | −0.0020 (9) |
C17 | 0.0470 (14) | 0.0366 (14) | 0.0264 (11) | 0.0209 (11) | 0.0131 (10) | 0.0056 (10) |
C18 | 0.0295 (11) | 0.0325 (12) | 0.0230 (10) | 0.0039 (9) | 0.0089 (9) | 0.0019 (9) |
C19 | 0.0222 (10) | 0.0263 (12) | 0.0238 (10) | 0.0020 (8) | 0.0103 (8) | −0.0026 (8) |
C20 | 0.0270 (10) | 0.0271 (12) | 0.0251 (10) | 0.0000 (9) | 0.0110 (9) | −0.0018 (9) |
C21 | 0.0247 (10) | 0.0395 (14) | 0.0251 (11) | 0.0046 (9) | 0.0043 (9) | −0.0021 (9) |
C22 | 0.0228 (10) | 0.0410 (14) | 0.0339 (12) | −0.0055 (10) | 0.0084 (9) | −0.0114 (10) |
C23 | 0.0334 (11) | 0.0270 (12) | 0.0352 (12) | −0.0054 (9) | 0.0175 (10) | −0.0062 (9) |
C24 | 0.0273 (11) | 0.0284 (12) | 0.0245 (11) | 0.0027 (9) | 0.0101 (9) | −0.0014 (9) |
C25 | 0.0249 (10) | 0.0200 (11) | 0.0244 (10) | −0.0009 (8) | 0.0081 (8) | −0.0014 (8) |
C26 | 0.0287 (10) | 0.0221 (11) | 0.0280 (11) | 0.0035 (8) | 0.0109 (9) | −0.0005 (8) |
C27 | 0.0418 (12) | 0.0269 (12) | 0.0231 (10) | 0.0007 (10) | 0.0135 (9) | −0.0013 (9) |
C28 | 0.0398 (12) | 0.0223 (12) | 0.0230 (11) | −0.0011 (9) | 0.0011 (9) | 0.0032 (9) |
C29 | 0.0231 (10) | 0.0212 (11) | 0.0354 (12) | 0.0006 (8) | 0.0037 (9) | 0.0012 (9) |
C30 | 0.0254 (10) | 0.0221 (11) | 0.0251 (10) | −0.0009 (8) | 0.0099 (8) | −0.0008 (8) |
Zr—Centroid(1) | 2.195 (2) | F29—C29 | 1.354 (2) |
Zr—Centroid(2) | 2.198 (2) | F30—C30 | 1.356 (2) |
Zr—C11 | 2.251 (3) | C1—C5 | 1.398 (3) |
Zr—C4 | 2.472 (2) | C1—C2 | 1.400 (4) |
Zr—C7 | 2.480 (2) | C2—C3 | 1.410 (4) |
Zr—C5 | 2.484 (2) | C3—C4 | 1.397 (3) |
Zr—C6 | 2.492 (2) | C4—C5 | 1.402 (3) |
Zr—C3 | 2.499 (2) | C6—C10 | 1.397 (4) |
Zr—C8 | 2.507 (2) | C6—C7 | 1.397 (4) |
Zr—C9 | 2.509 (2) | C7—C8 | 1.405 (3) |
Zr—C10 | 2.510 (2) | C8—C9 | 1.393 (3) |
Zr—C2 | 2.514 (2) | C9—C10 | 1.400 (4) |
Zr—C1 | 2.521 (2) | C13—C18 | 1.384 (3) |
Zr—C12 | 2.556 (2) | C13—C14 | 1.394 (3) |
B—C19 | 1.651 (3) | C14—C15 | 1.377 (3) |
B—C25 | 1.652 (3) | C15—C16 | 1.367 (3) |
B—C13 | 1.666 (3) | C16—C17 | 1.370 (3) |
B—C12 | 1.667 (3) | C17—C18 | 1.383 (3) |
F14—C14 | 1.361 (2) | C19—C24 | 1.385 (3) |
F15—C15 | 1.346 (3) | C19—C20 | 1.387 (3) |
F16—C16 | 1.347 (3) | C20—C21 | 1.380 (3) |
F17—C17 | 1.347 (2) | C21—C22 | 1.372 (3) |
F18—C18 | 1.359 (2) | C22—C23 | 1.366 (3) |
F20—C20 | 1.362 (2) | C23—C24 | 1.386 (3) |
F21—C21 | 1.342 (2) | C25—C30 | 1.384 (3) |
F22—C22 | 1.345 (2) | C25—C26 | 1.395 (3) |
F23—C23 | 1.352 (2) | C26—C27 | 1.372 (3) |
F24—C24 | 1.355 (2) | C27—C28 | 1.378 (3) |
F26—C26 | 1.353 (2) | C28—C29 | 1.372 (3) |
F27—C27 | 1.340 (2) | C29—C30 | 1.377 (3) |
F28—C28 | 1.345 (2) | ||
Centroid(1)—Zr—Centroid(2) | 131.1 (9) | C1—C2—Zr | 74.13 (13) |
Centroid(1)—Zr—C11 | 103.8 (8) | C3—C2—Zr | 73.08 (13) |
Centroid(1)—Zr—C12 | 110.5 (9) | C4—C3—C2 | 107.6 (2) |
Centroid(2)—Zr—C11 | 104.0 (8) | C4—C3—Zr | 72.61 (13) |
Centroid(2)—Zr—C12 | 110.0 (9) | C2—C3—Zr | 74.23 (13) |
C11—Zr—C4 | 102.72 (10) | C3—C4—C5 | 108.2 (2) |
C11—Zr—C7 | 99.60 (9) | C3—C4—Zr | 74.76 (13) |
C4—Zr—C7 | 79.12 (8) | C5—C4—Zr | 74.06 (12) |
C11—Zr—C5 | 130.95 (10) | C1—C5—C4 | 108.2 (2) |
C4—Zr—C5 | 32.87 (8) | C1—C5—Zr | 75.22 (13) |
C7—Zr—C5 | 91.25 (8) | C4—C5—Zr | 73.07 (13) |
C11—Zr—C6 | 129.60 (10) | C10—C6—C7 | 107.9 (2) |
C4—Zr—C6 | 85.96 (8) | C10—C6—Zr | 74.47 (14) |
C7—Zr—C6 | 32.64 (8) | C7—C6—Zr | 73.21 (13) |
C5—Zr—C6 | 79.88 (8) | C6—C7—C8 | 108.3 (2) |
C11—Zr—C3 | 76.82 (10) | C6—C7—Zr | 74.15 (13) |
C4—Zr—C3 | 32.63 (8) | C8—C7—Zr | 74.67 (12) |
C7—Zr—C3 | 102.71 (9) | C9—C8—C7 | 107.4 (2) |
C5—Zr—C3 | 54.14 (9) | C9—C8—Zr | 73.98 (13) |
C6—Zr—C3 | 117.81 (8) | C7—C8—Zr | 72.60 (13) |
C11—Zr—C8 | 76.15 (9) | C8—C9—C10 | 108.5 (2) |
C4—Zr—C8 | 106.29 (8) | C8—C9—Zr | 73.77 (13) |
C7—Zr—C8 | 32.73 (8) | C10—C9—Zr | 73.82 (13) |
C5—Zr—C8 | 123.92 (8) | C6—C10—C9 | 107.9 (2) |
C6—Zr—C8 | 54.05 (9) | C6—C10—Zr | 73.09 (13) |
C3—Zr—C8 | 118.23 (9) | C9—C10—Zr | 73.79 (13) |
C11—Zr—C9 | 88.95 (10) | B—C12—Zr | 169.10 (16) |
C4—Zr—C9 | 132.80 (8) | C18—C13—C14 | 112.19 (19) |
C7—Zr—C9 | 53.76 (8) | C18—C13—B | 128.30 (18) |
C5—Zr—C9 | 133.26 (8) | C14—C13—B | 119.41 (17) |
C6—Zr—C9 | 53.75 (8) | F14—C14—C15 | 114.86 (19) |
C3—Zr—C9 | 150.42 (9) | F14—C14—C13 | 119.65 (18) |
C8—Zr—C9 | 32.25 (8) | C15—C14—C13 | 125.4 (2) |
C11—Zr—C10 | 121.34 (10) | F15—C15—C16 | 120.2 (2) |
C4—Zr—C10 | 117.79 (8) | F15—C15—C14 | 120.7 (2) |
C7—Zr—C10 | 53.83 (9) | C16—C15—C14 | 119.0 (2) |
C5—Zr—C10 | 103.65 (9) | F16—C16—C15 | 121.2 (2) |
C6—Zr—C10 | 32.44 (8) | F16—C16—C17 | 119.8 (2) |
C3—Zr—C10 | 150.15 (9) | C15—C16—C17 | 119.0 (2) |
C8—Zr—C10 | 53.73 (9) | F17—C17—C16 | 120.2 (2) |
C9—Zr—C10 | 32.39 (8) | F17—C17—C18 | 119.9 (2) |
C11—Zr—C2 | 86.05 (10) | C16—C17—C18 | 119.8 (2) |
C4—Zr—C2 | 54.05 (8) | F18—C18—C17 | 115.08 (18) |
C7—Zr—C2 | 132.71 (8) | F18—C18—C13 | 120.41 (19) |
C5—Zr—C2 | 53.83 (9) | C17—C18—C13 | 124.5 (2) |
C6—Zr—C2 | 133.57 (9) | C24—C19—C20 | 112.92 (18) |
C3—Zr—C2 | 32.68 (8) | C24—C19—B | 126.43 (18) |
C8—Zr—C2 | 150.02 (9) | C20—C19—B | 120.58 (18) |
C9—Zr—C2 | 172.50 (8) | F20—C20—C21 | 115.30 (18) |
C10—Zr—C2 | 152.04 (9) | F20—C20—C19 | 119.45 (17) |
C11—Zr—C1 | 118.12 (10) | C21—C20—C19 | 125.2 (2) |
C4—Zr—C1 | 54.03 (8) | F21—C21—C22 | 120.50 (19) |
C7—Zr—C1 | 123.66 (8) | F21—C21—C20 | 120.8 (2) |
C5—Zr—C1 | 32.44 (7) | C22—C21—C20 | 118.7 (2) |
C6—Zr—C1 | 107.14 (9) | F22—C22—C23 | 120.3 (2) |
C3—Zr—C1 | 53.90 (9) | F22—C22—C21 | 120.5 (2) |
C8—Zr—C1 | 156.35 (8) | C23—C22—C21 | 119.17 (19) |
C9—Zr—C1 | 151.40 (9) | F23—C23—C22 | 120.05 (19) |
C10—Zr—C1 | 119.78 (9) | F23—C23—C24 | 119.9 (2) |
C2—Zr—C1 | 32.30 (9) | C22—C23—C24 | 120.0 (2) |
C11—Zr—C12 | 87.70 (9) | F24—C24—C19 | 121.14 (18) |
C4—Zr—C12 | 139.23 (7) | F24—C24—C23 | 114.97 (18) |
C7—Zr—C12 | 138.54 (8) | C19—C24—C23 | 123.9 (2) |
C5—Zr—C12 | 114.46 (7) | C30—C25—C26 | 112.96 (18) |
C6—Zr—C12 | 117.49 (8) | C30—C25—B | 127.31 (17) |
C3—Zr—C12 | 118.65 (8) | C26—C25—B | 119.40 (17) |
C8—Zr—C12 | 114.48 (7) | F26—C26—C27 | 116.59 (17) |
C9—Zr—C12 | 85.96 (7) | F26—C26—C25 | 118.40 (17) |
C10—Zr—C12 | 87.47 (8) | C27—C26—C25 | 125.02 (19) |
C2—Zr—C12 | 88.25 (7) | F27—C27—C26 | 121.46 (19) |
C1—Zr—C12 | 86.13 (7) | F27—C27—C28 | 119.60 (19) |
C19—B—C25 | 113.54 (16) | C26—C27—C28 | 118.94 (18) |
C19—B—C13 | 113.52 (16) | F28—C28—C29 | 120.59 (19) |
C25—B—C13 | 103.55 (15) | F28—C28—C27 | 120.54 (19) |
C19—B—C12 | 105.60 (16) | C29—C28—C27 | 118.87 (19) |
C25—B—C12 | 113.82 (16) | F29—C29—C28 | 119.45 (18) |
C13—B—C12 | 106.83 (17) | F29—C29—C30 | 120.53 (18) |
C5—C1—C2 | 107.9 (2) | C28—C29—C30 | 120.01 (19) |
C5—C1—Zr | 72.34 (13) | F30—C30—C29 | 115.32 (17) |
C2—C1—Zr | 73.57 (13) | F30—C30—C25 | 120.54 (17) |
C1—C2—C3 | 108.1 (2) | C29—C30—C25 | 124.13 (18) |
C11—Zr—C1—C5 | 123.00 (17) | C10—Zr—C8—C9 | −36.89 (15) |
C4—Zr—C1—C5 | 37.55 (15) | C2—Zr—C8—C9 | 166.12 (17) |
C7—Zr—C1—C5 | −2.7 (2) | C1—Zr—C8—C9 | −118.9 (2) |
C6—Zr—C1—C5 | −34.09 (18) | C12—Zr—C8—C9 | 29.90 (17) |
C3—Zr—C1—C5 | 78.20 (17) | C11—Zr—C8—C7 | −134.55 (18) |
C8—Zr—C1—C5 | 0.1 (3) | C4—Zr—C8—C7 | −35.09 (17) |
C9—Zr—C1—C5 | −77.5 (2) | C5—Zr—C8—C7 | −4.2 (2) |
C10—Zr—C1—C5 | −66.84 (18) | C6—Zr—C8—C7 | 37.29 (15) |
C2—Zr—C1—C5 | 115.5 (2) | C3—Zr—C8—C7 | −68.06 (18) |
C12—Zr—C1—C5 | −151.69 (16) | C9—Zr—C8—C7 | 114.6 (2) |
C11—Zr—C1—C2 | 7.54 (18) | C10—Zr—C8—C7 | 77.74 (17) |
C4—Zr—C1—C2 | −77.91 (15) | C2—Zr—C8—C7 | −79.2 (2) |
C7—Zr—C1—C2 | −118.13 (15) | C1—Zr—C8—C7 | −4.2 (3) |
C5—Zr—C1—C2 | −115.5 (2) | C12—Zr—C8—C7 | 144.53 (15) |
C6—Zr—C1—C2 | −149.55 (14) | C7—C8—C9—C10 | 0.8 (2) |
C3—Zr—C1—C2 | −37.25 (14) | Zr—C8—C9—C10 | 66.20 (16) |
C8—Zr—C1—C2 | −115.4 (2) | C7—C8—C9—Zr | −65.40 (15) |
C9—Zr—C1—C2 | 167.08 (16) | C11—Zr—C9—C8 | −65.18 (16) |
C10—Zr—C1—C2 | 177.71 (14) | C4—Zr—C9—C8 | 41.3 (2) |
C12—Zr—C1—C2 | 92.85 (15) | C7—Zr—C9—C8 | 37.55 (15) |
C5—C1—C2—C3 | 1.0 (3) | C5—Zr—C9—C8 | 86.81 (18) |
Zr—C1—C2—C3 | 65.73 (16) | C6—Zr—C9—C8 | 78.33 (17) |
C5—C1—C2—Zr | −64.69 (15) | C3—Zr—C9—C8 | −4.8 (3) |
C11—Zr—C2—C1 | −173.34 (15) | C10—Zr—C9—C8 | 115.4 (2) |
C4—Zr—C2—C1 | 77.83 (15) | C2—Zr—C9—C8 | −113.4 (7) |
C7—Zr—C2—C1 | 87.23 (17) | C1—Zr—C9—C8 | 132.78 (17) |
C5—Zr—C2—C1 | 36.86 (13) | C12—Zr—C9—C8 | −152.95 (16) |
C6—Zr—C2—C1 | 41.95 (19) | C11—Zr—C9—C10 | 179.42 (17) |
C3—Zr—C2—C1 | 115.1 (2) | C4—Zr—C9—C10 | −74.13 (19) |
C8—Zr—C2—C1 | 133.52 (18) | C7—Zr—C9—C10 | −77.85 (17) |
C9—Zr—C2—C1 | −125.0 (7) | C5—Zr—C9—C10 | −28.6 (2) |
C10—Zr—C2—C1 | −4.2 (3) | C6—Zr—C9—C10 | −37.07 (15) |
C12—Zr—C2—C1 | −85.52 (14) | C3—Zr—C9—C10 | −120.2 (2) |
C11—Zr—C2—C3 | 71.60 (18) | C8—Zr—C9—C10 | −115.4 (2) |
C4—Zr—C2—C3 | −37.23 (15) | C2—Zr—C9—C10 | 131.2 (7) |
C7—Zr—C2—C3 | −27.8 (2) | C1—Zr—C9—C10 | 17.4 (2) |
C5—Zr—C2—C3 | −78.20 (17) | C12—Zr—C9—C10 | 91.65 (16) |
C6—Zr—C2—C3 | −73.1 (2) | C7—C6—C10—C9 | 0.0 (3) |
C8—Zr—C2—C3 | 18.5 (3) | Zr—C6—C10—C9 | −66.13 (16) |
C9—Zr—C2—C3 | 120.0 (7) | C7—C6—C10—Zr | 66.13 (16) |
C10—Zr—C2—C3 | −119.3 (2) | C8—C9—C10—C6 | −0.5 (3) |
C1—Zr—C2—C3 | −115.1 (2) | Zr—C9—C10—C6 | 65.67 (16) |
C12—Zr—C2—C3 | 159.41 (17) | C8—C9—C10—Zr | −66.17 (15) |
C1—C2—C3—C4 | −1.0 (3) | C11—Zr—C10—C6 | −115.67 (17) |
Zr—C2—C3—C4 | 65.44 (16) | C4—Zr—C10—C6 | 12.10 (19) |
C1—C2—C3—Zr | −66.43 (16) | C7—Zr—C10—C6 | −37.40 (15) |
C11—Zr—C3—C4 | 141.74 (17) | C5—Zr—C10—C6 | 44.00 (17) |
C7—Zr—C3—C4 | 44.68 (17) | C3—Zr—C10—C6 | 6.0 (3) |
C5—Zr—C3—C4 | −37.54 (14) | C8—Zr—C10—C6 | −78.28 (17) |
C6—Zr—C3—C4 | 13.67 (19) | C9—Zr—C10—C6 | −115.0 (2) |
C8—Zr—C3—C4 | 75.62 (17) | C2—Zr—C10—C6 | 77.1 (2) |
C9—Zr—C3—C4 | 78.5 (2) | C1—Zr—C10—C6 | 74.49 (17) |
C10—Zr—C3—C4 | 10.0 (3) | C12—Zr—C10—C6 | 158.57 (17) |
C2—Zr—C3—C4 | −114.7 (2) | C11—Zr—C10—C9 | −0.68 (19) |
C1—Zr—C3—C4 | −77.92 (17) | C4—Zr—C10—C9 | 127.09 (15) |
C12—Zr—C3—C4 | −138.33 (15) | C7—Zr—C10—C9 | 77.59 (16) |
C11—Zr—C3—C2 | −103.54 (18) | C5—Zr—C10—C9 | 158.99 (15) |
C4—Zr—C3—C2 | 114.7 (2) | C6—Zr—C10—C9 | 115.0 (2) |
C7—Zr—C3—C2 | 159.41 (17) | C3—Zr—C10—C9 | 121.0 (2) |
C5—Zr—C3—C2 | 77.18 (18) | C8—Zr—C10—C9 | 36.71 (14) |
C6—Zr—C3—C2 | 128.39 (17) | C2—Zr—C10—C9 | −167.91 (16) |
C8—Zr—C3—C2 | −169.66 (16) | C1—Zr—C10—C9 | −170.52 (14) |
C9—Zr—C3—C2 | −166.75 (18) | C12—Zr—C10—C9 | −86.44 (15) |
C10—Zr—C3—C2 | 124.8 (2) | C19—B—C12—Zr | −105.2 (8) |
C1—Zr—C3—C2 | 36.80 (15) | C25—B—C12—Zr | 129.6 (7) |
C12—Zr—C3—C2 | −23.6 (2) | C13—B—C12—Zr | 15.9 (8) |
C2—C3—C4—C5 | 0.6 (3) | C11—Zr—C12—B | −15.6 (8) |
Zr—C3—C4—C5 | 67.08 (16) | C4—Zr—C12—B | −122.5 (7) |
C2—C3—C4—Zr | −66.53 (16) | C7—Zr—C12—B | 86.3 (8) |
C11—Zr—C4—C3 | −38.18 (18) | C5—Zr—C12—B | −150.2 (8) |
C7—Zr—C4—C3 | −135.69 (17) | C6—Zr—C12—B | 118.7 (8) |
C5—Zr—C4—C3 | 114.5 (2) | C3—Zr—C12—B | −89.2 (8) |
C6—Zr—C4—C3 | −167.91 (17) | C8—Zr—C12—B | 58.0 (8) |
C8—Zr—C4—C3 | −117.24 (16) | C9—Zr—C12—B | 73.5 (8) |
C9—Zr—C4—C3 | −138.75 (16) | C10—Zr—C12—B | 105.9 (8) |
C10—Zr—C4—C3 | −174.38 (16) | C2—Zr—C12—B | −101.7 (8) |
C2—Zr—C4—C3 | 37.29 (16) | C1—Zr—C12—B | −134.0 (8) |
C1—Zr—C4—C3 | 77.49 (17) | C19—B—C13—C18 | −13.1 (3) |
C12—Zr—C4—C3 | 63.3 (2) | C25—B—C13—C18 | 110.4 (2) |
C11—Zr—C4—C5 | −152.70 (15) | C12—B—C13—C18 | −129.1 (2) |
C7—Zr—C4—C5 | 109.79 (15) | C19—B—C13—C14 | 170.91 (17) |
C6—Zr—C4—C5 | 77.57 (15) | C25—B—C13—C14 | −65.5 (2) |
C3—Zr—C4—C5 | −114.5 (2) | C12—B—C13—C14 | 54.9 (2) |
C8—Zr—C4—C5 | 128.24 (15) | C18—C13—C14—F14 | −176.00 (17) |
C9—Zr—C4—C5 | 106.73 (16) | B—C13—C14—F14 | 0.6 (3) |
C10—Zr—C4—C5 | 71.10 (16) | C18—C13—C14—C15 | 1.2 (3) |
C2—Zr—C4—C5 | −77.23 (16) | B—C13—C14—C15 | 177.82 (19) |
C1—Zr—C4—C5 | −37.03 (14) | F14—C14—C15—F15 | 0.1 (3) |
C12—Zr—C4—C5 | −51.23 (19) | C13—C14—C15—F15 | −177.21 (19) |
C2—C1—C5—C4 | −0.7 (2) | F14—C14—C15—C16 | 178.03 (19) |
Zr—C1—C5—C4 | −66.20 (15) | C13—C14—C15—C16 | 0.7 (3) |
C2—C1—C5—Zr | 65.50 (16) | F15—C15—C16—F16 | −2.3 (3) |
C3—C4—C5—C1 | 0.1 (3) | C14—C15—C16—F16 | 179.83 (19) |
Zr—C4—C5—C1 | 67.64 (15) | F15—C15—C16—C17 | 176.3 (2) |
C3—C4—C5—Zr | −67.55 (16) | C14—C15—C16—C17 | −1.6 (3) |
C11—Zr—C5—C1 | −78.34 (19) | F16—C16—C17—F17 | 0.5 (3) |
C4—Zr—C5—C1 | −114.7 (2) | C15—C16—C17—F17 | −178.11 (19) |
C7—Zr—C5—C1 | 177.77 (16) | F16—C16—C17—C18 | 179.14 (19) |
C6—Zr—C5—C1 | 147.03 (17) | C15—C16—C17—C18 | 0.5 (3) |
C3—Zr—C5—C1 | −77.41 (17) | F17—C17—C18—F18 | 1.5 (3) |
C8—Zr—C5—C1 | −179.97 (15) | C16—C17—C18—F18 | −177.12 (19) |
C9—Zr—C5—C1 | 140.09 (16) | F17—C17—C18—C13 | −179.75 (18) |
C10—Zr—C5—C1 | 124.80 (16) | C16—C17—C18—C13 | 1.6 (3) |
C2—Zr—C5—C1 | −36.70 (15) | C14—C13—C18—F18 | 176.29 (17) |
C12—Zr—C5—C1 | 31.32 (18) | B—C13—C18—F18 | 0.1 (3) |
C11—Zr—C5—C4 | 36.32 (19) | C14—C13—C18—C17 | −2.4 (3) |
C7—Zr—C5—C4 | −67.56 (15) | B—C13—C18—C17 | −178.57 (19) |
C6—Zr—C5—C4 | −98.30 (15) | C25—B—C19—C24 | 12.9 (3) |
C3—Zr—C5—C4 | 37.25 (14) | C13—B—C19—C24 | 130.8 (2) |
C8—Zr—C5—C4 | −65.30 (17) | C12—B—C19—C24 | −112.5 (2) |
C9—Zr—C5—C4 | −105.24 (16) | C25—B—C19—C20 | −170.24 (17) |
C10—Zr—C5—C4 | −120.54 (15) | C13—B—C19—C20 | −52.3 (2) |
C2—Zr—C5—C4 | 77.96 (16) | C12—B—C19—C20 | 64.4 (2) |
C1—Zr—C5—C4 | 114.7 (2) | C24—C19—C20—F20 | 178.81 (16) |
C12—Zr—C5—C4 | 145.99 (14) | B—C19—C20—F20 | 1.5 (3) |
C11—Zr—C6—C10 | 87.5 (2) | C24—C19—C20—C21 | −2.7 (3) |
C4—Zr—C6—C10 | −169.29 (17) | B—C19—C20—C21 | −179.98 (18) |
C7—Zr—C6—C10 | 114.6 (2) | F20—C20—C21—F21 | 0.5 (3) |
C5—Zr—C6—C10 | −136.71 (17) | C19—C20—C21—F21 | −178.05 (18) |
C3—Zr—C6—C10 | −176.63 (16) | F20—C20—C21—C22 | −179.90 (17) |
C8—Zr—C6—C10 | 77.22 (17) | C19—C20—C21—C22 | 1.6 (3) |
C9—Zr—C6—C10 | 37.02 (15) | F21—C21—C22—F22 | −1.3 (3) |
C2—Zr—C6—C10 | −140.88 (16) | C20—C21—C22—F22 | 179.14 (18) |
C1—Zr—C6—C10 | −118.93 (16) | F21—C21—C22—C23 | 179.95 (18) |
C12—Zr—C6—C10 | −24.30 (19) | C20—C21—C22—C23 | 0.3 (3) |
C11—Zr—C6—C7 | −27.1 (2) | F22—C22—C23—F23 | 0.6 (3) |
C4—Zr—C6—C7 | 76.08 (15) | C21—C22—C23—F23 | 179.38 (18) |
C5—Zr—C6—C7 | 108.66 (15) | F22—C22—C23—C24 | −179.61 (18) |
C3—Zr—C6—C7 | 68.74 (17) | C21—C22—C23—C24 | −0.8 (3) |
C8—Zr—C6—C7 | −37.40 (14) | C20—C19—C24—F24 | −177.79 (16) |
C9—Zr—C6—C7 | −77.61 (16) | B—C19—C24—F24 | −0.7 (3) |
C10—Zr—C6—C7 | −114.6 (2) | C20—C19—C24—C23 | 2.2 (3) |
C2—Zr—C6—C7 | 104.49 (17) | B—C19—C24—C23 | 179.25 (19) |
C1—Zr—C6—C7 | 126.44 (15) | F23—C23—C24—F24 | −0.8 (3) |
C12—Zr—C6—C7 | −138.93 (14) | C22—C23—C24—F24 | 179.41 (17) |
C10—C6—C7—C8 | 0.5 (3) | F23—C23—C24—C19 | 179.26 (18) |
Zr—C6—C7—C8 | 67.46 (15) | C22—C23—C24—C19 | −0.5 (3) |
C10—C6—C7—Zr | −66.97 (16) | C19—B—C25—C30 | −122.6 (2) |
C11—Zr—C7—C6 | 159.14 (16) | C13—B—C25—C30 | 113.9 (2) |
C4—Zr—C7—C6 | −99.61 (15) | C12—B—C25—C30 | −1.7 (3) |
C5—Zr—C7—C6 | −68.89 (15) | C19—B—C25—C26 | 64.5 (2) |
C3—Zr—C7—C6 | −122.33 (15) | C13—B—C25—C26 | −59.0 (2) |
C8—Zr—C7—C6 | 114.6 (2) | C12—B—C25—C26 | −174.62 (18) |
C9—Zr—C7—C6 | 77.60 (16) | C30—C25—C26—F26 | 177.86 (17) |
C10—Zr—C7—C6 | 37.15 (15) | B—C25—C26—F26 | −8.3 (3) |
C2—Zr—C7—C6 | −107.35 (17) | C30—C25—C26—C27 | −2.6 (3) |
C1—Zr—C7—C6 | −67.46 (17) | B—C25—C26—C27 | 171.2 (2) |
C12—Zr—C7—C6 | 61.67 (19) | F26—C26—C27—F27 | 1.0 (3) |
C11—Zr—C7—C8 | 44.57 (18) | C25—C26—C27—F27 | −178.54 (19) |
C4—Zr—C7—C8 | 145.81 (17) | F26—C26—C27—C28 | −179.18 (19) |
C5—Zr—C7—C8 | 176.53 (16) | C25—C26—C27—C28 | 1.3 (3) |
C6—Zr—C7—C8 | −114.6 (2) | F27—C27—C28—F28 | 0.4 (3) |
C3—Zr—C7—C8 | 123.10 (16) | C26—C27—C28—F28 | −179.42 (19) |
C9—Zr—C7—C8 | −36.97 (15) | F27—C27—C28—C29 | −178.85 (19) |
C10—Zr—C7—C8 | −77.42 (17) | C26—C27—C28—C29 | 1.3 (3) |
C2—Zr—C7—C8 | 138.08 (16) | F28—C28—C29—F29 | −1.1 (3) |
C1—Zr—C7—C8 | 177.97 (15) | C27—C28—C29—F29 | 178.21 (18) |
C12—Zr—C7—C8 | −52.9 (2) | F28—C28—C29—C30 | 178.40 (18) |
C6—C7—C8—C9 | −0.8 (2) | C27—C28—C29—C30 | −2.3 (3) |
Zr—C7—C8—C9 | 66.32 (15) | F29—C29—C30—F30 | 0.2 (3) |
C6—C7—C8—Zr | −67.12 (16) | C28—C29—C30—F30 | −179.23 (18) |
C11—Zr—C8—C9 | 110.82 (17) | F29—C29—C30—C25 | −179.69 (18) |
C4—Zr—C8—C9 | −149.72 (15) | C28—C29—C30—C25 | 0.8 (3) |
C7—Zr—C8—C9 | −114.6 (2) | C26—C25—C30—F30 | −178.38 (17) |
C5—Zr—C8—C9 | −118.81 (15) | B—C25—C30—F30 | 8.3 (3) |
C6—Zr—C8—C9 | −77.33 (17) | C26—C25—C30—C29 | 1.5 (3) |
C3—Zr—C8—C9 | 177.31 (15) | B—C25—C30—C29 | −171.7 (2) |
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