The bis(η⁵-cyclo­penta­dienyl)­methyl­zirconium(IV) methyl­tris­(penta­fluoro­phenyl)­borate ion pair

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)°].

Computing details

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)

Crystal data

[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) Å^3	Block, colorless
Z = 4	0.38 × 0.36 × 0.32 mm

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.068	All H-atom parameters refined
S = 1.00	w = 1/[σ^2(Fo^2) + (0.0357P)^2 + 0.0434P] where P = (Fo^2 + 2Fc^2)/3
5534 reflections	(Δ/σ)max = 0.001
488 parameters	Δρmax = 0.33 e Å^−3
0 restraints	Δρmin = −0.35 e Å^−3

Special details

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 (Ų)

	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)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Geometric parameters (Å, º)

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)