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The title complex, [Zr(CH3)(C5H5)2][CH3B(C6F5)3], crystallizes as an ion pair linked through an unsymmetrical methyl bridge. The bridging Zr—Me distance [2.556 (2) Å] is significantly longer than the terminal Zr—Me distance [2.251 (3) Å], while the Zr—C—B angle approaches linearity [169.1 (2)°].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100001293/fr1249sup1.cif
Contains datablocks jor21, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100001293/fr1249Isup2.hkl
Contains datablock I

Computing details top

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.

(I) top
Crystal data top
[Zr(CH3((C5H5)2](C19H3BF15)F(000) = 1504
Mr = 763.46Dx = 1.845 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 12.1506 (7) ÅCell parameters from 5844 reflections
b = 15.4040 (9) Åθ = 2–26°
c = 15.5477 (9) ŵ = 0.53 mm1
β = 109.199 (1)°T = 183 K
V = 2748.2 (3) Å3Block, colorless
Z = 40.38 × 0.36 × 0.32 mm
Data collection top
CCD area detector
diffractometer
5534 independent reflections
Radiation source: fine-focus sealed tube4409 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
φ and ω scansθmax = 26.4°, θmin = 1.9°
Absorption correction: empiricalh = 1514
Tmin = 0.826, Tmax = 0.850k = 1818
13008 measured reflectionsl = 1919
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.068All 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 parametersΔρmax = 0.33 e Å3
0 restraintsΔρmin = 0.35 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zr0.557993 (16)0.779337 (13)0.748819 (12)0.02282 (7)
B0.70058 (19)0.82119 (15)0.53985 (15)0.0232 (5)
F140.50788 (10)0.70021 (8)0.47808 (9)0.0371 (3)
F150.50664 (13)0.53944 (9)0.41948 (10)0.0535 (4)
F160.70872 (14)0.46308 (9)0.41540 (10)0.0576 (4)
F170.90838 (12)0.55801 (9)0.46479 (10)0.0527 (4)
F180.91167 (10)0.72025 (8)0.51875 (9)0.0368 (3)
F200.89435 (10)0.75109 (8)0.68801 (8)0.0328 (3)
F211.10209 (11)0.82136 (9)0.76787 (9)0.0438 (3)
F221.15421 (11)0.98155 (9)0.71575 (10)0.0488 (4)
F230.99132 (11)1.06745 (8)0.57922 (9)0.0417 (3)
F240.78437 (10)0.99928 (8)0.49780 (8)0.0349 (3)
F260.76286 (10)0.84197 (8)0.37848 (8)0.0354 (3)
F270.62740 (12)0.89438 (9)0.21339 (8)0.0465 (4)
F280.40755 (12)0.95317 (9)0.18806 (8)0.0452 (3)
F290.32879 (10)0.96204 (8)0.33274 (9)0.0389 (3)
F300.45882 (10)0.90670 (8)0.49553 (8)0.0342 (3)
C10.38120 (18)0.86563 (18)0.65916 (16)0.0381 (6)
H10.3918 (19)0.9165 (15)0.6231 (17)0.043 (7)*
C20.35801 (19)0.7791 (2)0.63143 (17)0.0441 (7)
H20.348 (2)0.7599 (18)0.577 (2)0.055 (8)*
C30.3508 (2)0.73065 (19)0.70635 (18)0.0421 (6)
H30.3391 (19)0.6748 (16)0.7079 (16)0.035 (7)*
C40.37151 (19)0.78739 (16)0.78004 (16)0.0351 (5)
H40.3687 (18)0.7736 (14)0.8353 (16)0.031 (6)*
C50.39039 (19)0.87060 (17)0.75107 (16)0.0346 (5)
H50.4073 (18)0.9199 (15)0.7873 (15)0.032 (6)*
C60.6450 (2)0.85404 (18)0.89804 (16)0.0411 (6)
H60.6083 (19)0.8994 (16)0.9123 (16)0.036 (6)*
C70.6273 (2)0.76756 (18)0.91729 (15)0.0380 (6)
H70.581 (2)0.7457 (17)0.9462 (18)0.050 (8)*
C80.7035 (2)0.71538 (18)0.88845 (14)0.0360 (5)
H80.7092 (19)0.6557 (16)0.8911 (16)0.038 (7)*
C90.76638 (19)0.77009 (17)0.85046 (15)0.0381 (6)
H90.823 (2)0.7537 (17)0.8259 (17)0.047 (7)*
C100.7311 (2)0.85572 (18)0.85665 (16)0.0420 (6)
H100.759 (2)0.9043 (17)0.8365 (18)0.052 (8)*
C110.5669 (3)0.63865 (17)0.71250 (18)0.0402 (6)
H11A0.540 (2)0.600 (2)0.747 (2)0.074 (10)*
H11B0.645 (2)0.6258 (16)0.7137 (18)0.051 (8)*
H11C0.523 (2)0.6301 (15)0.6542 (18)0.041 (7)*
C120.64023 (19)0.81673 (16)0.62176 (14)0.0249 (4)
H12B0.690 (2)0.7811 (14)0.6661 (17)0.036 (6)*
H12C0.565 (2)0.7922 (13)0.5969 (15)0.032 (6)*
H12A0.6362 (19)0.8722 (16)0.6485 (15)0.036 (6)*
C130.71153 (17)0.71931 (13)0.50764 (13)0.0246 (4)
C140.61231 (18)0.66711 (14)0.47957 (14)0.0287 (5)
C150.6082 (2)0.58305 (15)0.44860 (15)0.0364 (5)
C160.7084 (2)0.54521 (14)0.44497 (15)0.0379 (6)
C170.8092 (2)0.59285 (15)0.47017 (15)0.0364 (5)
C180.80846 (18)0.67758 (14)0.49938 (13)0.0283 (5)
C190.82772 (16)0.86938 (13)0.58618 (13)0.0234 (4)
C200.91411 (17)0.83058 (13)0.65756 (13)0.0258 (4)
C211.02308 (17)0.86519 (15)0.70103 (14)0.0307 (5)
C221.04950 (17)0.94519 (15)0.67425 (15)0.0328 (5)
C230.96733 (18)0.98821 (14)0.60599 (15)0.0304 (5)
C240.85937 (17)0.95054 (14)0.56392 (13)0.0264 (5)
C250.61761 (16)0.86851 (13)0.44544 (13)0.0231 (4)
C260.65389 (17)0.86982 (13)0.36913 (14)0.0259 (4)
C270.58703 (19)0.89683 (14)0.28387 (14)0.0299 (5)
C280.47588 (19)0.92689 (14)0.27088 (14)0.0306 (5)
C290.43663 (17)0.93042 (13)0.34409 (14)0.0280 (5)
C300.50636 (16)0.90132 (13)0.42805 (13)0.0238 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zr0.02166 (10)0.02665 (12)0.01954 (10)0.00163 (8)0.00595 (7)0.00034 (8)
B0.0226 (11)0.0248 (13)0.0232 (11)0.0014 (10)0.0087 (9)0.0008 (9)
F140.0259 (6)0.0411 (8)0.0411 (7)0.0034 (6)0.0067 (6)0.0057 (6)
F150.0571 (9)0.0400 (9)0.0562 (9)0.0184 (7)0.0088 (8)0.0135 (7)
F160.0883 (12)0.0289 (8)0.0490 (9)0.0117 (8)0.0134 (8)0.0079 (7)
F170.0566 (9)0.0520 (9)0.0507 (9)0.0289 (7)0.0192 (7)0.0028 (7)
F180.0293 (6)0.0442 (8)0.0406 (7)0.0055 (6)0.0164 (6)0.0040 (6)
F200.0316 (6)0.0344 (7)0.0310 (7)0.0040 (5)0.0084 (5)0.0089 (5)
F210.0309 (7)0.0550 (9)0.0359 (7)0.0061 (6)0.0019 (6)0.0022 (7)
F220.0284 (7)0.0549 (9)0.0561 (9)0.0127 (6)0.0044 (6)0.0108 (7)
F230.0432 (7)0.0340 (8)0.0504 (8)0.0123 (6)0.0187 (7)0.0022 (6)
F240.0350 (7)0.0289 (7)0.0363 (7)0.0002 (5)0.0055 (6)0.0063 (6)
F260.0350 (7)0.0440 (8)0.0330 (7)0.0125 (6)0.0191 (6)0.0051 (6)
F270.0650 (9)0.0533 (9)0.0275 (7)0.0136 (7)0.0236 (7)0.0047 (6)
F280.0512 (8)0.0465 (9)0.0268 (7)0.0048 (7)0.0023 (6)0.0080 (6)
F290.0245 (6)0.0399 (8)0.0481 (8)0.0071 (5)0.0061 (6)0.0102 (6)
F300.0290 (6)0.0433 (8)0.0349 (7)0.0090 (6)0.0169 (5)0.0075 (6)
C10.0219 (11)0.0583 (18)0.0357 (13)0.0119 (11)0.0117 (10)0.0131 (12)
C20.0213 (11)0.081 (2)0.0261 (12)0.0021 (12)0.0029 (9)0.0067 (13)
C30.0270 (12)0.0498 (18)0.0494 (15)0.0156 (11)0.0124 (11)0.0081 (13)
C40.0279 (11)0.0490 (15)0.0340 (12)0.0040 (10)0.0176 (10)0.0059 (11)
C50.0250 (11)0.0445 (15)0.0364 (13)0.0048 (10)0.0129 (10)0.0032 (11)
C60.0375 (13)0.0456 (17)0.0313 (12)0.0064 (12)0.0006 (10)0.0140 (11)
C70.0347 (12)0.0579 (18)0.0197 (11)0.0030 (12)0.0065 (9)0.0001 (11)
C80.0367 (12)0.0427 (16)0.0225 (11)0.0068 (11)0.0014 (9)0.0042 (10)
C90.0247 (11)0.0575 (18)0.0259 (11)0.0044 (11)0.0001 (9)0.0024 (11)
C100.0355 (13)0.0458 (17)0.0327 (13)0.0112 (12)0.0053 (10)0.0006 (11)
C110.0516 (16)0.0319 (15)0.0331 (14)0.0055 (12)0.0087 (12)0.0015 (11)
C120.0236 (11)0.0288 (13)0.0232 (10)0.0012 (9)0.0088 (9)0.0005 (9)
C130.0270 (10)0.0267 (11)0.0197 (9)0.0032 (9)0.0072 (8)0.0025 (8)
C140.0320 (11)0.0282 (13)0.0245 (11)0.0020 (9)0.0076 (9)0.0009 (9)
C150.0463 (14)0.0317 (14)0.0275 (12)0.0032 (11)0.0070 (10)0.0002 (10)
C160.0606 (16)0.0222 (12)0.0271 (12)0.0054 (11)0.0094 (11)0.0020 (9)
C170.0470 (14)0.0366 (14)0.0264 (11)0.0209 (11)0.0131 (10)0.0056 (10)
C180.0295 (11)0.0325 (12)0.0230 (10)0.0039 (9)0.0089 (9)0.0019 (9)
C190.0222 (10)0.0263 (12)0.0238 (10)0.0020 (8)0.0103 (8)0.0026 (8)
C200.0270 (10)0.0271 (12)0.0251 (10)0.0000 (9)0.0110 (9)0.0018 (9)
C210.0247 (10)0.0395 (14)0.0251 (11)0.0046 (9)0.0043 (9)0.0021 (9)
C220.0228 (10)0.0410 (14)0.0339 (12)0.0055 (10)0.0084 (9)0.0114 (10)
C230.0334 (11)0.0270 (12)0.0352 (12)0.0054 (9)0.0175 (10)0.0062 (9)
C240.0273 (11)0.0284 (12)0.0245 (11)0.0027 (9)0.0101 (9)0.0014 (9)
C250.0249 (10)0.0200 (11)0.0244 (10)0.0009 (8)0.0081 (8)0.0014 (8)
C260.0287 (10)0.0221 (11)0.0280 (11)0.0035 (8)0.0109 (9)0.0005 (8)
C270.0418 (12)0.0269 (12)0.0231 (10)0.0007 (10)0.0135 (9)0.0013 (9)
C280.0398 (12)0.0223 (12)0.0230 (11)0.0011 (9)0.0011 (9)0.0032 (9)
C290.0231 (10)0.0212 (11)0.0354 (12)0.0006 (8)0.0037 (9)0.0012 (9)
C300.0254 (10)0.0221 (11)0.0251 (10)0.0009 (8)0.0099 (8)0.0008 (8)
Geometric parameters (Å, º) top
Zr—Centroid(1)2.195 (2)F29—C291.354 (2)
Zr—Centroid(2)2.198 (2)F30—C301.356 (2)
Zr—C112.251 (3)C1—C51.398 (3)
Zr—C42.472 (2)C1—C21.400 (4)
Zr—C72.480 (2)C2—C31.410 (4)
Zr—C52.484 (2)C3—C41.397 (3)
Zr—C62.492 (2)C4—C51.402 (3)
Zr—C32.499 (2)C6—C101.397 (4)
Zr—C82.507 (2)C6—C71.397 (4)
Zr—C92.509 (2)C7—C81.405 (3)
Zr—C102.510 (2)C8—C91.393 (3)
Zr—C22.514 (2)C9—C101.400 (4)
Zr—C12.521 (2)C13—C181.384 (3)
Zr—C122.556 (2)C13—C141.394 (3)
B—C191.651 (3)C14—C151.377 (3)
B—C251.652 (3)C15—C161.367 (3)
B—C131.666 (3)C16—C171.370 (3)
B—C121.667 (3)C17—C181.383 (3)
F14—C141.361 (2)C19—C241.385 (3)
F15—C151.346 (3)C19—C201.387 (3)
F16—C161.347 (3)C20—C211.380 (3)
F17—C171.347 (2)C21—C221.372 (3)
F18—C181.359 (2)C22—C231.366 (3)
F20—C201.362 (2)C23—C241.386 (3)
F21—C211.342 (2)C25—C301.384 (3)
F22—C221.345 (2)C25—C261.395 (3)
F23—C231.352 (2)C26—C271.372 (3)
F24—C241.355 (2)C27—C281.378 (3)
F26—C261.353 (2)C28—C291.372 (3)
F27—C271.340 (2)C29—C301.377 (3)
F28—C281.345 (2)
Centroid(1)—Zr—Centroid(2)131.1 (9)C1—C2—Zr74.13 (13)
Centroid(1)—Zr—C11103.8 (8)C3—C2—Zr73.08 (13)
Centroid(1)—Zr—C12110.5 (9)C4—C3—C2107.6 (2)
Centroid(2)—Zr—C11104.0 (8)C4—C3—Zr72.61 (13)
Centroid(2)—Zr—C12110.0 (9)C2—C3—Zr74.23 (13)
C11—Zr—C4102.72 (10)C3—C4—C5108.2 (2)
C11—Zr—C799.60 (9)C3—C4—Zr74.76 (13)
C4—Zr—C779.12 (8)C5—C4—Zr74.06 (12)
C11—Zr—C5130.95 (10)C1—C5—C4108.2 (2)
C4—Zr—C532.87 (8)C1—C5—Zr75.22 (13)
C7—Zr—C591.25 (8)C4—C5—Zr73.07 (13)
C11—Zr—C6129.60 (10)C10—C6—C7107.9 (2)
C4—Zr—C685.96 (8)C10—C6—Zr74.47 (14)
C7—Zr—C632.64 (8)C7—C6—Zr73.21 (13)
C5—Zr—C679.88 (8)C6—C7—C8108.3 (2)
C11—Zr—C376.82 (10)C6—C7—Zr74.15 (13)
C4—Zr—C332.63 (8)C8—C7—Zr74.67 (12)
C7—Zr—C3102.71 (9)C9—C8—C7107.4 (2)
C5—Zr—C354.14 (9)C9—C8—Zr73.98 (13)
C6—Zr—C3117.81 (8)C7—C8—Zr72.60 (13)
C11—Zr—C876.15 (9)C8—C9—C10108.5 (2)
C4—Zr—C8106.29 (8)C8—C9—Zr73.77 (13)
C7—Zr—C832.73 (8)C10—C9—Zr73.82 (13)
C5—Zr—C8123.92 (8)C6—C10—C9107.9 (2)
C6—Zr—C854.05 (9)C6—C10—Zr73.09 (13)
C3—Zr—C8118.23 (9)C9—C10—Zr73.79 (13)
C11—Zr—C988.95 (10)B—C12—Zr169.10 (16)
C4—Zr—C9132.80 (8)C18—C13—C14112.19 (19)
C7—Zr—C953.76 (8)C18—C13—B128.30 (18)
C5—Zr—C9133.26 (8)C14—C13—B119.41 (17)
C6—Zr—C953.75 (8)F14—C14—C15114.86 (19)
C3—Zr—C9150.42 (9)F14—C14—C13119.65 (18)
C8—Zr—C932.25 (8)C15—C14—C13125.4 (2)
C11—Zr—C10121.34 (10)F15—C15—C16120.2 (2)
C4—Zr—C10117.79 (8)F15—C15—C14120.7 (2)
C7—Zr—C1053.83 (9)C16—C15—C14119.0 (2)
C5—Zr—C10103.65 (9)F16—C16—C15121.2 (2)
C6—Zr—C1032.44 (8)F16—C16—C17119.8 (2)
C3—Zr—C10150.15 (9)C15—C16—C17119.0 (2)
C8—Zr—C1053.73 (9)F17—C17—C16120.2 (2)
C9—Zr—C1032.39 (8)F17—C17—C18119.9 (2)
C11—Zr—C286.05 (10)C16—C17—C18119.8 (2)
C4—Zr—C254.05 (8)F18—C18—C17115.08 (18)
C7—Zr—C2132.71 (8)F18—C18—C13120.41 (19)
C5—Zr—C253.83 (9)C17—C18—C13124.5 (2)
C6—Zr—C2133.57 (9)C24—C19—C20112.92 (18)
C3—Zr—C232.68 (8)C24—C19—B126.43 (18)
C8—Zr—C2150.02 (9)C20—C19—B120.58 (18)
C9—Zr—C2172.50 (8)F20—C20—C21115.30 (18)
C10—Zr—C2152.04 (9)F20—C20—C19119.45 (17)
C11—Zr—C1118.12 (10)C21—C20—C19125.2 (2)
C4—Zr—C154.03 (8)F21—C21—C22120.50 (19)
C7—Zr—C1123.66 (8)F21—C21—C20120.8 (2)
C5—Zr—C132.44 (7)C22—C21—C20118.7 (2)
C6—Zr—C1107.14 (9)F22—C22—C23120.3 (2)
C3—Zr—C153.90 (9)F22—C22—C21120.5 (2)
C8—Zr—C1156.35 (8)C23—C22—C21119.17 (19)
C9—Zr—C1151.40 (9)F23—C23—C22120.05 (19)
C10—Zr—C1119.78 (9)F23—C23—C24119.9 (2)
C2—Zr—C132.30 (9)C22—C23—C24120.0 (2)
C11—Zr—C1287.70 (9)F24—C24—C19121.14 (18)
C4—Zr—C12139.23 (7)F24—C24—C23114.97 (18)
C7—Zr—C12138.54 (8)C19—C24—C23123.9 (2)
C5—Zr—C12114.46 (7)C30—C25—C26112.96 (18)
C6—Zr—C12117.49 (8)C30—C25—B127.31 (17)
C3—Zr—C12118.65 (8)C26—C25—B119.40 (17)
C8—Zr—C12114.48 (7)F26—C26—C27116.59 (17)
C9—Zr—C1285.96 (7)F26—C26—C25118.40 (17)
C10—Zr—C1287.47 (8)C27—C26—C25125.02 (19)
C2—Zr—C1288.25 (7)F27—C27—C26121.46 (19)
C1—Zr—C1286.13 (7)F27—C27—C28119.60 (19)
C19—B—C25113.54 (16)C26—C27—C28118.94 (18)
C19—B—C13113.52 (16)F28—C28—C29120.59 (19)
C25—B—C13103.55 (15)F28—C28—C27120.54 (19)
C19—B—C12105.60 (16)C29—C28—C27118.87 (19)
C25—B—C12113.82 (16)F29—C29—C28119.45 (18)
C13—B—C12106.83 (17)F29—C29—C30120.53 (18)
C5—C1—C2107.9 (2)C28—C29—C30120.01 (19)
C5—C1—Zr72.34 (13)F30—C30—C29115.32 (17)
C2—C1—Zr73.57 (13)F30—C30—C25120.54 (17)
C1—C2—C3108.1 (2)C29—C30—C25124.13 (18)
C11—Zr—C1—C5123.00 (17)C10—Zr—C8—C936.89 (15)
C4—Zr—C1—C537.55 (15)C2—Zr—C8—C9166.12 (17)
C7—Zr—C1—C52.7 (2)C1—Zr—C8—C9118.9 (2)
C6—Zr—C1—C534.09 (18)C12—Zr—C8—C929.90 (17)
C3—Zr—C1—C578.20 (17)C11—Zr—C8—C7134.55 (18)
C8—Zr—C1—C50.1 (3)C4—Zr—C8—C735.09 (17)
C9—Zr—C1—C577.5 (2)C5—Zr—C8—C74.2 (2)
C10—Zr—C1—C566.84 (18)C6—Zr—C8—C737.29 (15)
C2—Zr—C1—C5115.5 (2)C3—Zr—C8—C768.06 (18)
C12—Zr—C1—C5151.69 (16)C9—Zr—C8—C7114.6 (2)
C11—Zr—C1—C27.54 (18)C10—Zr—C8—C777.74 (17)
C4—Zr—C1—C277.91 (15)C2—Zr—C8—C779.2 (2)
C7—Zr—C1—C2118.13 (15)C1—Zr—C8—C74.2 (3)
C5—Zr—C1—C2115.5 (2)C12—Zr—C8—C7144.53 (15)
C6—Zr—C1—C2149.55 (14)C7—C8—C9—C100.8 (2)
C3—Zr—C1—C237.25 (14)Zr—C8—C9—C1066.20 (16)
C8—Zr—C1—C2115.4 (2)C7—C8—C9—Zr65.40 (15)
C9—Zr—C1—C2167.08 (16)C11—Zr—C9—C865.18 (16)
C10—Zr—C1—C2177.71 (14)C4—Zr—C9—C841.3 (2)
C12—Zr—C1—C292.85 (15)C7—Zr—C9—C837.55 (15)
C5—C1—C2—C31.0 (3)C5—Zr—C9—C886.81 (18)
Zr—C1—C2—C365.73 (16)C6—Zr—C9—C878.33 (17)
C5—C1—C2—Zr64.69 (15)C3—Zr—C9—C84.8 (3)
C11—Zr—C2—C1173.34 (15)C10—Zr—C9—C8115.4 (2)
C4—Zr—C2—C177.83 (15)C2—Zr—C9—C8113.4 (7)
C7—Zr—C2—C187.23 (17)C1—Zr—C9—C8132.78 (17)
C5—Zr—C2—C136.86 (13)C12—Zr—C9—C8152.95 (16)
C6—Zr—C2—C141.95 (19)C11—Zr—C9—C10179.42 (17)
C3—Zr—C2—C1115.1 (2)C4—Zr—C9—C1074.13 (19)
C8—Zr—C2—C1133.52 (18)C7—Zr—C9—C1077.85 (17)
C9—Zr—C2—C1125.0 (7)C5—Zr—C9—C1028.6 (2)
C10—Zr—C2—C14.2 (3)C6—Zr—C9—C1037.07 (15)
C12—Zr—C2—C185.52 (14)C3—Zr—C9—C10120.2 (2)
C11—Zr—C2—C371.60 (18)C8—Zr—C9—C10115.4 (2)
C4—Zr—C2—C337.23 (15)C2—Zr—C9—C10131.2 (7)
C7—Zr—C2—C327.8 (2)C1—Zr—C9—C1017.4 (2)
C5—Zr—C2—C378.20 (17)C12—Zr—C9—C1091.65 (16)
C6—Zr—C2—C373.1 (2)C7—C6—C10—C90.0 (3)
C8—Zr—C2—C318.5 (3)Zr—C6—C10—C966.13 (16)
C9—Zr—C2—C3120.0 (7)C7—C6—C10—Zr66.13 (16)
C10—Zr—C2—C3119.3 (2)C8—C9—C10—C60.5 (3)
C1—Zr—C2—C3115.1 (2)Zr—C9—C10—C665.67 (16)
C12—Zr—C2—C3159.41 (17)C8—C9—C10—Zr66.17 (15)
C1—C2—C3—C41.0 (3)C11—Zr—C10—C6115.67 (17)
Zr—C2—C3—C465.44 (16)C4—Zr—C10—C612.10 (19)
C1—C2—C3—Zr66.43 (16)C7—Zr—C10—C637.40 (15)
C11—Zr—C3—C4141.74 (17)C5—Zr—C10—C644.00 (17)
C7—Zr—C3—C444.68 (17)C3—Zr—C10—C66.0 (3)
C5—Zr—C3—C437.54 (14)C8—Zr—C10—C678.28 (17)
C6—Zr—C3—C413.67 (19)C9—Zr—C10—C6115.0 (2)
C8—Zr—C3—C475.62 (17)C2—Zr—C10—C677.1 (2)
C9—Zr—C3—C478.5 (2)C1—Zr—C10—C674.49 (17)
C10—Zr—C3—C410.0 (3)C12—Zr—C10—C6158.57 (17)
C2—Zr—C3—C4114.7 (2)C11—Zr—C10—C90.68 (19)
C1—Zr—C3—C477.92 (17)C4—Zr—C10—C9127.09 (15)
C12—Zr—C3—C4138.33 (15)C7—Zr—C10—C977.59 (16)
C11—Zr—C3—C2103.54 (18)C5—Zr—C10—C9158.99 (15)
C4—Zr—C3—C2114.7 (2)C6—Zr—C10—C9115.0 (2)
C7—Zr—C3—C2159.41 (17)C3—Zr—C10—C9121.0 (2)
C5—Zr—C3—C277.18 (18)C8—Zr—C10—C936.71 (14)
C6—Zr—C3—C2128.39 (17)C2—Zr—C10—C9167.91 (16)
C8—Zr—C3—C2169.66 (16)C1—Zr—C10—C9170.52 (14)
C9—Zr—C3—C2166.75 (18)C12—Zr—C10—C986.44 (15)
C10—Zr—C3—C2124.8 (2)C19—B—C12—Zr105.2 (8)
C1—Zr—C3—C236.80 (15)C25—B—C12—Zr129.6 (7)
C12—Zr—C3—C223.6 (2)C13—B—C12—Zr15.9 (8)
C2—C3—C4—C50.6 (3)C11—Zr—C12—B15.6 (8)
Zr—C3—C4—C567.08 (16)C4—Zr—C12—B122.5 (7)
C2—C3—C4—Zr66.53 (16)C7—Zr—C12—B86.3 (8)
C11—Zr—C4—C338.18 (18)C5—Zr—C12—B150.2 (8)
C7—Zr—C4—C3135.69 (17)C6—Zr—C12—B118.7 (8)
C5—Zr—C4—C3114.5 (2)C3—Zr—C12—B89.2 (8)
C6—Zr—C4—C3167.91 (17)C8—Zr—C12—B58.0 (8)
C8—Zr—C4—C3117.24 (16)C9—Zr—C12—B73.5 (8)
C9—Zr—C4—C3138.75 (16)C10—Zr—C12—B105.9 (8)
C10—Zr—C4—C3174.38 (16)C2—Zr—C12—B101.7 (8)
C2—Zr—C4—C337.29 (16)C1—Zr—C12—B134.0 (8)
C1—Zr—C4—C377.49 (17)C19—B—C13—C1813.1 (3)
C12—Zr—C4—C363.3 (2)C25—B—C13—C18110.4 (2)
C11—Zr—C4—C5152.70 (15)C12—B—C13—C18129.1 (2)
C7—Zr—C4—C5109.79 (15)C19—B—C13—C14170.91 (17)
C6—Zr—C4—C577.57 (15)C25—B—C13—C1465.5 (2)
C3—Zr—C4—C5114.5 (2)C12—B—C13—C1454.9 (2)
C8—Zr—C4—C5128.24 (15)C18—C13—C14—F14176.00 (17)
C9—Zr—C4—C5106.73 (16)B—C13—C14—F140.6 (3)
C10—Zr—C4—C571.10 (16)C18—C13—C14—C151.2 (3)
C2—Zr—C4—C577.23 (16)B—C13—C14—C15177.82 (19)
C1—Zr—C4—C537.03 (14)F14—C14—C15—F150.1 (3)
C12—Zr—C4—C551.23 (19)C13—C14—C15—F15177.21 (19)
C2—C1—C5—C40.7 (2)F14—C14—C15—C16178.03 (19)
Zr—C1—C5—C466.20 (15)C13—C14—C15—C160.7 (3)
C2—C1—C5—Zr65.50 (16)F15—C15—C16—F162.3 (3)
C3—C4—C5—C10.1 (3)C14—C15—C16—F16179.83 (19)
Zr—C4—C5—C167.64 (15)F15—C15—C16—C17176.3 (2)
C3—C4—C5—Zr67.55 (16)C14—C15—C16—C171.6 (3)
C11—Zr—C5—C178.34 (19)F16—C16—C17—F170.5 (3)
C4—Zr—C5—C1114.7 (2)C15—C16—C17—F17178.11 (19)
C7—Zr—C5—C1177.77 (16)F16—C16—C17—C18179.14 (19)
C6—Zr—C5—C1147.03 (17)C15—C16—C17—C180.5 (3)
C3—Zr—C5—C177.41 (17)F17—C17—C18—F181.5 (3)
C8—Zr—C5—C1179.97 (15)C16—C17—C18—F18177.12 (19)
C9—Zr—C5—C1140.09 (16)F17—C17—C18—C13179.75 (18)
C10—Zr—C5—C1124.80 (16)C16—C17—C18—C131.6 (3)
C2—Zr—C5—C136.70 (15)C14—C13—C18—F18176.29 (17)
C12—Zr—C5—C131.32 (18)B—C13—C18—F180.1 (3)
C11—Zr—C5—C436.32 (19)C14—C13—C18—C172.4 (3)
C7—Zr—C5—C467.56 (15)B—C13—C18—C17178.57 (19)
C6—Zr—C5—C498.30 (15)C25—B—C19—C2412.9 (3)
C3—Zr—C5—C437.25 (14)C13—B—C19—C24130.8 (2)
C8—Zr—C5—C465.30 (17)C12—B—C19—C24112.5 (2)
C9—Zr—C5—C4105.24 (16)C25—B—C19—C20170.24 (17)
C10—Zr—C5—C4120.54 (15)C13—B—C19—C2052.3 (2)
C2—Zr—C5—C477.96 (16)C12—B—C19—C2064.4 (2)
C1—Zr—C5—C4114.7 (2)C24—C19—C20—F20178.81 (16)
C12—Zr—C5—C4145.99 (14)B—C19—C20—F201.5 (3)
C11—Zr—C6—C1087.5 (2)C24—C19—C20—C212.7 (3)
C4—Zr—C6—C10169.29 (17)B—C19—C20—C21179.98 (18)
C7—Zr—C6—C10114.6 (2)F20—C20—C21—F210.5 (3)
C5—Zr—C6—C10136.71 (17)C19—C20—C21—F21178.05 (18)
C3—Zr—C6—C10176.63 (16)F20—C20—C21—C22179.90 (17)
C8—Zr—C6—C1077.22 (17)C19—C20—C21—C221.6 (3)
C9—Zr—C6—C1037.02 (15)F21—C21—C22—F221.3 (3)
C2—Zr—C6—C10140.88 (16)C20—C21—C22—F22179.14 (18)
C1—Zr—C6—C10118.93 (16)F21—C21—C22—C23179.95 (18)
C12—Zr—C6—C1024.30 (19)C20—C21—C22—C230.3 (3)
C11—Zr—C6—C727.1 (2)F22—C22—C23—F230.6 (3)
C4—Zr—C6—C776.08 (15)C21—C22—C23—F23179.38 (18)
C5—Zr—C6—C7108.66 (15)F22—C22—C23—C24179.61 (18)
C3—Zr—C6—C768.74 (17)C21—C22—C23—C240.8 (3)
C8—Zr—C6—C737.40 (14)C20—C19—C24—F24177.79 (16)
C9—Zr—C6—C777.61 (16)B—C19—C24—F240.7 (3)
C10—Zr—C6—C7114.6 (2)C20—C19—C24—C232.2 (3)
C2—Zr—C6—C7104.49 (17)B—C19—C24—C23179.25 (19)
C1—Zr—C6—C7126.44 (15)F23—C23—C24—F240.8 (3)
C12—Zr—C6—C7138.93 (14)C22—C23—C24—F24179.41 (17)
C10—C6—C7—C80.5 (3)F23—C23—C24—C19179.26 (18)
Zr—C6—C7—C867.46 (15)C22—C23—C24—C190.5 (3)
C10—C6—C7—Zr66.97 (16)C19—B—C25—C30122.6 (2)
C11—Zr—C7—C6159.14 (16)C13—B—C25—C30113.9 (2)
C4—Zr—C7—C699.61 (15)C12—B—C25—C301.7 (3)
C5—Zr—C7—C668.89 (15)C19—B—C25—C2664.5 (2)
C3—Zr—C7—C6122.33 (15)C13—B—C25—C2659.0 (2)
C8—Zr—C7—C6114.6 (2)C12—B—C25—C26174.62 (18)
C9—Zr—C7—C677.60 (16)C30—C25—C26—F26177.86 (17)
C10—Zr—C7—C637.15 (15)B—C25—C26—F268.3 (3)
C2—Zr—C7—C6107.35 (17)C30—C25—C26—C272.6 (3)
C1—Zr—C7—C667.46 (17)B—C25—C26—C27171.2 (2)
C12—Zr—C7—C661.67 (19)F26—C26—C27—F271.0 (3)
C11—Zr—C7—C844.57 (18)C25—C26—C27—F27178.54 (19)
C4—Zr—C7—C8145.81 (17)F26—C26—C27—C28179.18 (19)
C5—Zr—C7—C8176.53 (16)C25—C26—C27—C281.3 (3)
C6—Zr—C7—C8114.6 (2)F27—C27—C28—F280.4 (3)
C3—Zr—C7—C8123.10 (16)C26—C27—C28—F28179.42 (19)
C9—Zr—C7—C836.97 (15)F27—C27—C28—C29178.85 (19)
C10—Zr—C7—C877.42 (17)C26—C27—C28—C291.3 (3)
C2—Zr—C7—C8138.08 (16)F28—C28—C29—F291.1 (3)
C1—Zr—C7—C8177.97 (15)C27—C28—C29—F29178.21 (18)
C12—Zr—C7—C852.9 (2)F28—C28—C29—C30178.40 (18)
C6—C7—C8—C90.8 (2)C27—C28—C29—C302.3 (3)
Zr—C7—C8—C966.32 (15)F29—C29—C30—F300.2 (3)
C6—C7—C8—Zr67.12 (16)C28—C29—C30—F30179.23 (18)
C11—Zr—C8—C9110.82 (17)F29—C29—C30—C25179.69 (18)
C4—Zr—C8—C9149.72 (15)C28—C29—C30—C250.8 (3)
C7—Zr—C8—C9114.6 (2)C26—C25—C30—F30178.38 (17)
C5—Zr—C8—C9118.81 (15)B—C25—C30—F308.3 (3)
C6—Zr—C8—C977.33 (17)C26—C25—C30—C291.5 (3)
C3—Zr—C8—C9177.31 (15)B—C25—C30—C29171.7 (2)
 

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