Synthesis and crystallographic characterization of [2,2-bis­(η⁵-penta­methyl­cyclo­penta­dien­yl)-3,4-bis(tri­methyl­sil­yl)-2-zircona­furan-5-one-κO⁵]triisobutyl­aluminium

The crystal structure is reported of a zwitterionic zirconocene complex containing a furan­one unit, namely [2,2-bis­(η⁵-penta­methyl­cyclo­penta­dien­yl)-3,4-bis­(tri­methyl­sil­yl)-2-zircona­furan-5-one-κO⁵]triiso­butyl­aluminium, in which the exocyclic carbonyl oxygen is coordinated to the aluminium atom of an Al(i-Bu)₃ group.

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C) = 0.002 Å
• Disorder in main residue
• R factor = 0.026
• wR factor = 0.068
• Data-to-parameter ratio = 24.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          2 Note
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          2 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Zr1      --C1        .        6.0 s.u.
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )         6% Note
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C30 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Zr1       (IV)      .       3.57 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          1 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         12 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  11 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

---

Computing details

Data collection: APEX2 (Bruker, 2011); cell refinement: SAINT (Bruker, 2011); data reduction: SAINT (Bruker, 2011); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: publCIF (Westrip, 2010).

[2,2-Bis(η⁵-pentamethylcyclopentadienyl)-3,4-bis(trimethylsilyl)-2-zirconafuran-5-one-κO⁵]triisobutylaluminium

Crystal data

[AlZr(C10H15)2(C4H9)3(C9H18O2Si2)]	F(000) = 1672
Mr = 774.39	Dx = 1.181 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 11.5404 (2) Å	Cell parameters from 9039 reflections
b = 16.5073 (3) Å	θ = 2.3–28.6°
c = 22.9519 (4) Å	µ = 0.36 mm^−1
β = 95.0206 (9)°	T = 150 K
V = 4355.58 (13) Å^3	Prism, orange
Z = 4	0.53 × 0.32 × 0.19 mm

Data collection

Bruker APEXII CCD diffractometer	10803 independent reflections
Radiation source: fine-focus sealed tube	9409 reflections with I > 2σ(I)
Curved graphite monochromator	Rint = 0.034
φ and ω scans	θmax = 28.3°, θmin = 1.5°
Absorption correction: multi-scan (SADABS; Bruker, 2011)	h = −15→15
Tmin = 0.671, Tmax = 0.746	k = −22→21
97067 measured reflections	l = −30→30

Refinement

Refinement on F^2	1 restraint
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.026	H-atom parameters constrained
wR(F^2) = 0.068	w = 1/[σ^2(Fo^2) + (0.0308P)^2 + 2.1095P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.003
10803 reflections	Δρmax = 0.37 e Å^−3
448 parameters	Δρmin = −0.29 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Al1	0.31511 (3)	0.78416 (2)	−0.06571 (2)	0.01847 (8)
C1	0.07740 (11)	0.70811 (8)	0.11621 (6)	0.0180 (2)
C2	0.07292 (11)	0.72120 (8)	0.05721 (6)	0.0180 (2)
C3	0.18627 (11)	0.74781 (8)	0.03551 (5)	0.0170 (2)
C4	−0.02054 (18)	0.67250 (11)	0.23547 (7)	0.0410 (4)
H4A	−0.0456	0.7228	0.2532	0.061*
H4B	0.0635	0.6657	0.2444	0.061*
H4C	−0.0614	0.6265	0.2513	0.061*
C5	−0.17679 (13)	0.75327 (11)	0.14051 (8)	0.0376 (4)
H5A	−0.2495	0.7248	0.1283	0.056*
H5B	−0.1582	0.7909	0.1097	0.056*
H5C	−0.1858	0.7835	0.1766	0.056*
C6	−0.10857 (15)	0.57277 (10)	0.13180 (8)	0.0365 (4)
H6A	−0.0856	0.5343	0.1632	0.055*
H6B	−0.0743	0.5563	0.0961	0.055*
H6C	−0.1935	0.5734	0.1246	0.055*
C7	−0.19217 (14)	0.67444 (12)	0.00642 (8)	0.0399 (4)
H7A	−0.2274	0.7157	0.0300	0.060*
H7B	−0.1882	0.6228	0.0276	0.060*
H7C	−0.2395	0.6678	−0.0309	0.060*
C8	−0.06282 (15)	0.80310 (12)	−0.05034 (8)	0.0401 (4)
H8A	0.0047	0.8125	−0.0726	0.060*
H8B	−0.0710	0.8484	−0.0234	0.060*
H8C	−0.1331	0.7989	−0.0774	0.060*
C9	0.01225 (16)	0.62376 (12)	−0.05374 (8)	0.0412 (4)
H9A	−0.0447	0.6135	−0.0871	0.062*
H9B	0.0232	0.5744	−0.0302	0.062*
H9C	0.0866	0.6398	−0.0679	0.062*
C10	0.43851 (12)	0.84505 (9)	−0.01800 (6)	0.0227 (3)
H10A	0.4138	0.9024	−0.0165	0.027*	0.731 (3)
H10B	0.4424	0.8238	0.0225	0.027*	0.731 (3)
H10C	0.3991	0.8872	0.0038	0.027*	0.269 (3)
H10D	0.4749	0.8069	0.0114	0.027*	0.269 (3)
C14	0.36565 (14)	0.67117 (9)	−0.08337 (6)	0.0280 (3)
H14A	0.4402	0.6615	−0.0596	0.034*
H14B	0.3079	0.6338	−0.0685	0.034*
C15	0.38273 (13)	0.64510 (9)	−0.14575 (6)	0.0258 (3)
H15	0.4333	0.6862	−0.1630	0.031*
C16	0.44275 (17)	0.56268 (10)	−0.14793 (8)	0.0404 (4)
H16A	0.5201	0.5657	−0.1267	0.061*
H16B	0.4505	0.5478	−0.1888	0.061*
H16C	0.3962	0.5217	−0.1297	0.061*
C17	0.26749 (17)	0.64230 (11)	−0.18318 (8)	0.0434 (4)
H17A	0.2164	0.6022	−0.1671	0.065*
H17B	0.2812	0.6271	−0.2233	0.065*
H17C	0.2305	0.6958	−0.1833	0.065*
C18	0.24126 (12)	0.84926 (8)	−0.13239 (6)	0.0229 (3)
H18A	0.2814	0.8363	−0.1676	0.028*
H18B	0.1595	0.8313	−0.1400	0.028*
C19	0.24145 (13)	0.94209 (9)	−0.12488 (6)	0.0266 (3)
H19	0.3200	0.9581	−0.1066	0.032*
C20	0.22088 (16)	0.98725 (10)	−0.18296 (8)	0.0378 (4)
H20A	0.1437	0.9735	−0.2016	0.057*
H20B	0.2804	0.9714	−0.2087	0.057*
H20C	0.2254	1.0458	−0.1758	0.057*
C21	0.15199 (15)	0.96891 (10)	−0.08371 (7)	0.0347 (3)
H21A	0.1553	1.0279	−0.0791	0.052*
H21B	0.1691	0.9430	−0.0455	0.052*
H21C	0.0740	0.9530	−0.1001	0.052*
C22	0.30471 (14)	0.58593 (9)	0.12621 (7)	0.0289 (3)
C23	0.27096 (13)	0.57747 (9)	0.18382 (8)	0.0302 (3)
C24	0.35679 (13)	0.61435 (9)	0.22298 (6)	0.0247 (3)
C25	0.44621 (12)	0.64332 (8)	0.18925 (6)	0.0216 (3)
C26	0.41274 (13)	0.62635 (9)	0.12985 (6)	0.0244 (3)
C27	0.24605 (18)	0.54962 (11)	0.07126 (9)	0.0462 (5)
H27A	0.2520	0.5872	0.0386	0.069*
H27B	0.1639	0.5396	0.0765	0.069*
H27C	0.2840	0.4984	0.0628	0.069*
C28	0.17516 (17)	0.52383 (11)	0.20124 (11)	0.0537 (6)
H28A	0.2047	0.4686	0.2074	0.081*
H28B	0.1113	0.5237	0.1702	0.081*
H28C	0.1468	0.5442	0.2375	0.081*
C29	0.36174 (17)	0.60883 (11)	0.28868 (7)	0.0394 (4)
H29A	0.2874	0.6267	0.3019	0.059*
H29B	0.4244	0.6436	0.3060	0.059*
H29C	0.3767	0.5526	0.3009	0.059*
C30	0.56634 (13)	0.67020 (10)	0.21131 (7)	0.0319 (3)
H30A	0.6228	0.6288	0.2022	0.048*
H30B	0.5700	0.6781	0.2537	0.048*
H30C	0.5846	0.7213	0.1924	0.048*
C31	0.48657 (15)	0.64314 (11)	0.08034 (7)	0.0373 (4)
H31A	0.5489	0.6028	0.0806	0.056*
H31B	0.5206	0.6974	0.0850	0.056*
H31C	0.4383	0.6402	0.0431	0.056*
C32	0.24716 (12)	0.88143 (8)	0.15538 (6)	0.0211 (3)
C33	0.17173 (12)	0.85625 (8)	0.19759 (6)	0.0207 (3)
C34	0.24156 (12)	0.82389 (8)	0.24646 (6)	0.0211 (3)
C35	0.35968 (12)	0.83082 (8)	0.23447 (6)	0.0213 (3)
C36	0.36309 (12)	0.86491 (8)	0.17777 (6)	0.0218 (3)
C37	0.20965 (15)	0.92403 (9)	0.09909 (6)	0.0298 (3)
H37A	0.2009	0.9821	0.1066	0.045*
H37B	0.1351	0.9018	0.0826	0.045*
H37C	0.2685	0.9161	0.0713	0.045*
C38	0.04497 (13)	0.87667 (9)	0.19567 (7)	0.0299 (3)
H38A	0.0359	0.9324	0.2094	0.045*
H38B	0.0064	0.8393	0.2210	0.045*
H38C	0.0097	0.8717	0.1554	0.045*
C39	0.20212 (14)	0.80374 (10)	0.30555 (6)	0.0303 (3)
H39A	0.2394	0.7534	0.3200	0.045*
H39B	0.1174	0.7969	0.3022	0.045*
H39C	0.2238	0.8479	0.3329	0.045*
C40	0.46210 (14)	0.82334 (10)	0.27918 (7)	0.0319 (3)
H40A	0.5334	0.8174	0.2593	0.048*
H40B	0.4521	0.7757	0.3037	0.048*
H40C	0.4677	0.8720	0.3037	0.048*
C41	0.47167 (14)	0.88740 (10)	0.14958 (7)	0.0329 (3)
H41A	0.4536	0.8921	0.1072	0.049*
H41B	0.5308	0.8454	0.1579	0.049*
H41C	0.5012	0.9393	0.1653	0.049*
O1	0.27625 (8)	0.75358 (6)	0.07220 (4)	0.01799 (18)
O2	0.19180 (8)	0.76400 (6)	−0.01785 (4)	0.02080 (19)
Si1	−0.05531 (3)	0.67729 (2)	0.15391 (2)	0.02370 (8)
Si2	−0.04190 (3)	0.70704 (3)	−0.00788 (2)	0.02353 (8)
Zr1	0.26628 (2)	0.72870 (2)	0.16087 (2)	0.01563 (4)
C11A	0.56192 (17)	0.84307 (13)	−0.03814 (9)	0.0264 (4)	0.731 (3)
H11A	0.5889	0.7855	−0.0374	0.032*	0.731 (3)
C12A	0.6450 (4)	0.8917 (3)	0.00443 (16)	0.0431 (6)	0.731 (3)
H12A	0.6416	0.8706	0.0442	0.065*	0.731 (3)
H12B	0.7246	0.8867	−0.0070	0.065*	0.731 (3)
H12C	0.6219	0.9488	0.0033	0.065*	0.731 (3)
C13A	0.5658 (2)	0.8747 (2)	−0.10002 (11)	0.0431 (6)	0.731 (3)
H13A	0.5123	0.8432	−0.1267	0.065*	0.731 (3)
H13B	0.5424	0.9318	−0.1015	0.065*	0.731 (3)
H13C	0.6450	0.8697	−0.1118	0.065*	0.731 (3)
C11B	0.5373 (5)	0.8867 (4)	−0.0468 (2)	0.0264 (4)	0.269 (3)
H11B	0.5062	0.9379	−0.0656	0.032*	0.269 (3)
C12B	0.6443 (11)	0.9079 (8)	−0.0060 (5)	0.0431 (6)	0.269 (3)
H12D	0.6213	0.9422	0.0259	0.065*	0.269 (3)
H12E	0.6801	0.8580	0.0103	0.065*	0.269 (3)
H12F	0.7004	0.9371	−0.0279	0.065*	0.269 (3)
C13B	0.5838 (6)	0.8341 (5)	−0.0938 (3)	0.0431 (6)	0.269 (3)
H13D	0.5195	0.8178	−0.1221	0.065*	0.269 (3)
H13E	0.6411	0.8648	−0.1139	0.065*	0.269 (3)
H13F	0.6208	0.7857	−0.0758	0.065*	0.269 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Al1	0.02091 (19)	0.02017 (19)	0.01445 (17)	0.00112 (15)	0.00230 (14)	0.00134 (14)
C1	0.0193 (6)	0.0154 (6)	0.0196 (6)	−0.0007 (5)	0.0029 (5)	−0.0006 (5)
C2	0.0171 (6)	0.0180 (6)	0.0189 (6)	−0.0006 (5)	0.0019 (5)	−0.0008 (5)
C3	0.0194 (6)	0.0146 (6)	0.0169 (6)	0.0018 (4)	0.0012 (4)	−0.0003 (4)
C4	0.0602 (11)	0.0401 (9)	0.0246 (8)	−0.0098 (8)	0.0148 (7)	0.0029 (7)
C5	0.0209 (7)	0.0409 (9)	0.0519 (10)	−0.0016 (6)	0.0084 (7)	−0.0104 (8)
C6	0.0341 (8)	0.0295 (8)	0.0458 (10)	−0.0116 (7)	0.0030 (7)	0.0004 (7)
C7	0.0252 (8)	0.0575 (11)	0.0361 (9)	−0.0119 (7)	−0.0030 (6)	0.0010 (8)
C8	0.0295 (8)	0.0482 (10)	0.0406 (9)	−0.0011 (7)	−0.0088 (7)	0.0158 (8)
C9	0.0397 (9)	0.0488 (11)	0.0341 (9)	−0.0034 (8)	−0.0029 (7)	−0.0188 (8)
C10	0.0219 (6)	0.0266 (7)	0.0199 (6)	−0.0007 (5)	0.0031 (5)	0.0011 (5)
C14	0.0378 (8)	0.0247 (7)	0.0214 (7)	0.0053 (6)	0.0025 (6)	0.0024 (5)
C15	0.0299 (7)	0.0225 (7)	0.0259 (7)	0.0017 (6)	0.0077 (6)	0.0007 (5)
C16	0.0498 (10)	0.0292 (8)	0.0440 (10)	0.0112 (7)	0.0136 (8)	−0.0027 (7)
C17	0.0529 (11)	0.0340 (9)	0.0401 (10)	0.0050 (8)	−0.0143 (8)	−0.0113 (7)
C18	0.0271 (7)	0.0240 (7)	0.0177 (6)	0.0020 (5)	0.0014 (5)	0.0020 (5)
C19	0.0278 (7)	0.0235 (7)	0.0274 (7)	0.0011 (6)	−0.0036 (6)	0.0038 (6)
C20	0.0455 (10)	0.0294 (8)	0.0386 (9)	0.0059 (7)	0.0036 (7)	0.0133 (7)
C21	0.0435 (9)	0.0278 (8)	0.0320 (8)	0.0049 (7)	0.0001 (7)	−0.0039 (6)
C22	0.0360 (8)	0.0162 (6)	0.0326 (8)	0.0070 (6)	−0.0085 (6)	−0.0028 (6)
C23	0.0294 (7)	0.0162 (6)	0.0445 (9)	0.0016 (6)	0.0008 (6)	0.0086 (6)
C24	0.0290 (7)	0.0209 (7)	0.0244 (7)	0.0067 (5)	0.0037 (5)	0.0080 (5)
C25	0.0231 (6)	0.0208 (6)	0.0205 (6)	0.0060 (5)	0.0003 (5)	0.0019 (5)
C26	0.0312 (7)	0.0215 (7)	0.0202 (6)	0.0105 (6)	0.0008 (5)	0.0005 (5)
C27	0.0544 (11)	0.0280 (8)	0.0517 (11)	0.0097 (8)	−0.0207 (9)	−0.0165 (8)
C28	0.0392 (10)	0.0283 (9)	0.0938 (17)	−0.0047 (8)	0.0073 (10)	0.0242 (10)
C29	0.0532 (10)	0.0405 (9)	0.0259 (8)	0.0163 (8)	0.0114 (7)	0.0143 (7)
C30	0.0247 (7)	0.0349 (8)	0.0353 (8)	0.0062 (6)	−0.0017 (6)	−0.0014 (7)
C31	0.0436 (9)	0.0452 (10)	0.0244 (7)	0.0200 (8)	0.0098 (7)	0.0062 (7)
C32	0.0281 (7)	0.0145 (6)	0.0204 (6)	−0.0014 (5)	0.0005 (5)	−0.0013 (5)
C33	0.0233 (6)	0.0160 (6)	0.0225 (6)	0.0010 (5)	0.0006 (5)	−0.0032 (5)
C34	0.0257 (6)	0.0196 (6)	0.0181 (6)	0.0000 (5)	0.0022 (5)	−0.0029 (5)
C35	0.0240 (6)	0.0201 (6)	0.0195 (6)	−0.0005 (5)	−0.0004 (5)	−0.0048 (5)
C36	0.0254 (7)	0.0187 (6)	0.0212 (6)	−0.0044 (5)	0.0022 (5)	−0.0039 (5)
C37	0.0444 (9)	0.0202 (7)	0.0243 (7)	0.0020 (6)	−0.0001 (6)	0.0034 (5)
C38	0.0247 (7)	0.0269 (7)	0.0379 (8)	0.0045 (6)	0.0019 (6)	−0.0025 (6)
C39	0.0353 (8)	0.0356 (8)	0.0208 (7)	0.0014 (7)	0.0071 (6)	0.0002 (6)
C40	0.0289 (7)	0.0373 (9)	0.0278 (7)	0.0042 (6)	−0.0066 (6)	−0.0103 (6)
C41	0.0315 (8)	0.0343 (8)	0.0339 (8)	−0.0104 (6)	0.0085 (6)	−0.0019 (7)
O1	0.0171 (4)	0.0203 (4)	0.0165 (4)	−0.0010 (3)	0.0008 (3)	0.0016 (3)
O2	0.0204 (4)	0.0268 (5)	0.0152 (4)	−0.0009 (4)	0.0015 (3)	0.0021 (4)
Si1	0.02271 (18)	0.0256 (2)	0.02383 (19)	−0.00627 (15)	0.00793 (14)	−0.00108 (15)
Si2	0.01993 (17)	0.0307 (2)	0.01937 (18)	−0.00313 (15)	−0.00191 (14)	−0.00152 (15)
Zr1	0.01765 (6)	0.01484 (6)	0.01414 (6)	−0.00022 (4)	0.00003 (4)	0.00078 (4)
C11A	0.0217 (9)	0.0249 (11)	0.0329 (10)	0.0013 (8)	0.0037 (7)	−0.0032 (9)
C12A	0.0308 (7)	0.0647 (17)	0.0350 (10)	−0.0145 (10)	0.0093 (7)	−0.0062 (10)
C13A	0.0308 (7)	0.0647 (17)	0.0350 (10)	−0.0145 (10)	0.0093 (7)	−0.0062 (10)
C11B	0.0217 (9)	0.0249 (11)	0.0329 (10)	0.0013 (8)	0.0037 (7)	−0.0032 (9)
C12B	0.0308 (7)	0.0647 (17)	0.0350 (10)	−0.0145 (10)	0.0093 (7)	−0.0062 (10)
C13B	0.0308 (7)	0.0647 (17)	0.0350 (10)	−0.0145 (10)	0.0093 (7)	−0.0062 (10)

Geometric parameters (Å, º)

Al1—O2	1.9016 (10)	C24—C25	1.4257 (19)
Al1—C10	1.9912 (14)	C24—C29	1.507 (2)
Al1—C18	1.9988 (14)	C24—Zr1	2.5348 (13)
Al1—C14	2.0062 (15)	C25—C26	1.4121 (19)
C1—C2	1.3679 (18)	C25—C30	1.501 (2)
C1—Si1	1.8934 (13)	C25—Zr1	2.5466 (13)
C1—Zr1	2.3508 (13)	C26—C31	1.505 (2)
C2—C3	1.5055 (18)	C26—Zr1	2.5354 (14)
C2—Si2	1.9224 (13)	C27—H27A	0.9800
C3—O2	1.2605 (15)	C27—H27B	0.9800
C3—O1	1.2819 (15)	C27—H27C	0.9800
C4—Si1	1.8814 (17)	C28—H28A	0.9800
C4—H4A	0.9800	C28—H28B	0.9800
C4—H4B	0.9800	C28—H28C	0.9800
C4—H4C	0.9800	C29—H29A	0.9800
C5—Si1	1.8863 (18)	C29—H29B	0.9800
C5—H5A	0.9800	C29—H29C	0.9800
C5—H5B	0.9800	C30—H30A	0.9800
C5—H5C	0.9800	C30—H30B	0.9800
C6—Si1	1.8862 (17)	C30—H30C	0.9800
C6—H6A	0.9800	C31—H31A	0.9800
C6—H6B	0.9800	C31—H31B	0.9800
C6—H6C	0.9800	C31—H31C	0.9800
C7—Si2	1.8719 (16)	C32—C36	1.4170 (19)
C7—H7A	0.9800	C32—C33	1.4202 (19)
C7—H7B	0.9800	C32—C37	1.5010 (19)
C7—H7C	0.9800	C32—Zr1	2.5331 (13)
C8—Si2	1.8658 (18)	C33—C34	1.4264 (19)
C8—H8A	0.9800	C33—C38	1.4980 (19)
C8—H8B	0.9800	C33—Zr1	2.5485 (13)
C8—H8C	0.9800	C34—C35	1.4188 (19)
C9—Si2	1.8716 (18)	C34—C39	1.5051 (19)
C9—H9A	0.9800	C34—Zr1	2.5511 (13)
C9—H9B	0.9800	C35—C36	1.4216 (19)
C9—H9C	0.9800	C35—C40	1.5010 (19)
C10—C11B	1.531 (6)	C35—Zr1	2.5571 (13)
C10—C11A	1.536 (2)	C36—C41	1.506 (2)
C10—H10A	0.9900	C36—Zr1	2.5256 (13)
C10—H10B	0.9900	C37—H37A	0.9800
C10—H10C	0.9900	C37—H37B	0.9800
C10—H10D	0.9900	C37—H37C	0.9800
C14—C15	1.524 (2)	C38—H38A	0.9800
C14—H14A	0.9900	C38—H38B	0.9800
C14—H14B	0.9900	C38—H38C	0.9800
C15—C17	1.520 (2)	C39—H39A	0.9800
C15—C16	1.530 (2)	C39—H39B	0.9800
C15—H15	1.0000	C39—H39C	0.9800
C16—H16A	0.9800	C40—H40A	0.9800
C16—H16B	0.9800	C40—H40B	0.9800
C16—H16C	0.9800	C40—H40C	0.9800
C17—H17A	0.9800	C41—H41A	0.9800
C17—H17B	0.9800	C41—H41B	0.9800
C17—H17C	0.9800	C41—H41C	0.9800
C18—C19	1.542 (2)	O1—Zr1	2.0891 (9)
C18—H18A	0.9900	C11A—C13A	1.518 (3)
C18—H18B	0.9900	C11A—C12A	1.534 (5)
C19—C21	1.525 (2)	C11A—H11A	1.0000
C19—C20	1.528 (2)	C12A—H12A	0.9800
C19—H19	1.0000	C12A—H12B	0.9800
C20—H20A	0.9800	C12A—H12C	0.9800
C20—H20B	0.9800	C13A—H13A	0.9800
C20—H20C	0.9800	C13A—H13B	0.9800
C21—H21A	0.9800	C13A—H13C	0.9800
C21—H21B	0.9800	C11B—C13B	1.520 (2)
C21—H21C	0.9800	C11B—C12B	1.525 (14)
C22—C26	1.410 (2)	C11B—H11B	1.0000
C22—C23	1.418 (2)	C12B—H12D	0.9800
C22—C27	1.503 (2)	C12B—H12E	0.9800
C22—Zr1	2.5388 (14)	C12B—H12F	0.9800
C23—C24	1.415 (2)	C13B—H13D	0.9800
C23—C28	1.498 (2)	C13B—H13E	0.9800
C23—Zr1	2.5509 (14)	C13B—H13F	0.9800
O2—Al1—C10	107.81 (5)	C36—C32—Zr1	73.44 (8)
O2—Al1—C18	104.24 (5)	C33—C32—Zr1	74.37 (7)
C10—Al1—C18	112.72 (6)	C37—C32—Zr1	121.76 (9)
O2—Al1—C14	101.51 (6)	C32—C33—C34	107.95 (12)
C10—Al1—C14	111.95 (6)	C32—C33—C38	124.70 (13)
C18—Al1—C14	117.21 (6)	C34—C33—C38	126.19 (13)
C2—C1—Si1	122.20 (10)	C32—C33—Zr1	73.17 (7)
C2—C1—Zr1	111.23 (9)	C34—C33—Zr1	73.86 (8)
Si1—C1—Zr1	126.57 (6)	C38—C33—Zr1	128.42 (9)
C1—C2—C3	114.52 (11)	C35—C34—C33	107.67 (12)
C1—C2—Si2	135.55 (10)	C35—C34—C39	124.34 (13)
C3—C2—Si2	109.77 (9)	C33—C34—C39	126.63 (13)
O2—C3—O1	121.03 (12)	C35—C34—Zr1	74.11 (7)
O2—C3—C2	120.17 (11)	C33—C34—Zr1	73.66 (7)
O1—C3—C2	118.79 (11)	C39—C34—Zr1	128.38 (10)
Si1—C4—H4A	109.5	C34—C35—C36	108.27 (12)
Si1—C4—H4B	109.5	C34—C35—C40	124.98 (13)
H4A—C4—H4B	109.5	C36—C35—C40	125.12 (13)
Si1—C4—H4C	109.5	C34—C35—Zr1	73.64 (8)
H4A—C4—H4C	109.5	C36—C35—Zr1	72.54 (7)
H4B—C4—H4C	109.5	C40—C35—Zr1	131.20 (10)
Si1—C5—H5A	109.5	C32—C36—C35	107.90 (12)
Si1—C5—H5B	109.5	C32—C36—C41	126.26 (13)
H5A—C5—H5B	109.5	C35—C36—C41	125.56 (13)
Si1—C5—H5C	109.5	C32—C36—Zr1	74.02 (8)
H5A—C5—H5C	109.5	C35—C36—Zr1	74.98 (8)
H5B—C5—H5C	109.5	C41—C36—Zr1	121.80 (10)
Si1—C6—H6A	109.5	C32—C37—H37A	109.5
Si1—C6—H6B	109.5	C32—C37—H37B	109.5
H6A—C6—H6B	109.5	H37A—C37—H37B	109.5
Si1—C6—H6C	109.5	C32—C37—H37C	109.5
H6A—C6—H6C	109.5	H37A—C37—H37C	109.5
H6B—C6—H6C	109.5	H37B—C37—H37C	109.5
Si2—C7—H7A	109.5	C33—C38—H38A	109.5
Si2—C7—H7B	109.5	C33—C38—H38B	109.5
H7A—C7—H7B	109.5	H38A—C38—H38B	109.5
Si2—C7—H7C	109.5	C33—C38—H38C	109.5
H7A—C7—H7C	109.5	H38A—C38—H38C	109.5
H7B—C7—H7C	109.5	H38B—C38—H38C	109.5
Si2—C8—H8A	109.5	C34—C39—H39A	109.5
Si2—C8—H8B	109.5	C34—C39—H39B	109.5
H8A—C8—H8B	109.5	H39A—C39—H39B	109.5
Si2—C8—H8C	109.5	C34—C39—H39C	109.5
H8A—C8—H8C	109.5	H39A—C39—H39C	109.5
H8B—C8—H8C	109.5	H39B—C39—H39C	109.5
Si2—C9—H9A	109.5	C35—C40—H40A	109.5
Si2—C9—H9B	109.5	C35—C40—H40B	109.5
H9A—C9—H9B	109.5	H40A—C40—H40B	109.5
Si2—C9—H9C	109.5	C35—C40—H40C	109.5
H9A—C9—H9C	109.5	H40A—C40—H40C	109.5
H9B—C9—H9C	109.5	H40B—C40—H40C	109.5
C11B—C10—Al1	120.9 (2)	C36—C41—H41A	109.5
C11A—C10—Al1	117.46 (11)	C36—C41—H41B	109.5
C11A—C10—H10A	107.9	H41A—C41—H41B	109.5
Al1—C10—H10A	107.9	C36—C41—H41C	109.5
C11A—C10—H10B	107.9	H41A—C41—H41C	109.5
Al1—C10—H10B	107.9	H41B—C41—H41C	109.5
H10A—C10—H10B	107.2	C3—O1—Zr1	120.99 (8)
C11B—C10—H10C	107.1	C3—O2—Al1	134.62 (9)
Al1—C10—H10C	107.1	C4—Si1—C6	105.39 (8)
C11B—C10—H10D	107.1	C4—Si1—C5	106.32 (9)
Al1—C10—H10D	107.1	C6—Si1—C5	110.14 (8)
H10C—C10—H10D	106.8	C4—Si1—C1	110.82 (7)
C15—C14—Al1	121.07 (10)	C6—Si1—C1	112.36 (7)
C15—C14—H14A	107.1	C5—Si1—C1	111.48 (7)
Al1—C14—H14A	107.1	C8—Si2—C9	111.40 (9)
C15—C14—H14B	107.1	C8—Si2—C7	104.85 (8)
Al1—C14—H14B	107.1	C9—Si2—C7	104.33 (9)
H14A—C14—H14B	106.8	C8—Si2—C2	110.57 (7)
C17—C15—C14	111.16 (13)	C9—Si2—C2	106.56 (7)
C17—C15—C16	109.32 (14)	C7—Si2—C2	119.00 (7)
C14—C15—C16	112.22 (13)	O1—Zr1—C1	74.44 (4)
C17—C15—H15	108.0	O1—Zr1—C36	85.03 (4)
C14—C15—H15	108.0	C1—Zr1—C36	125.20 (4)
C16—C15—H15	108.0	O1—Zr1—C32	76.58 (4)
C15—C16—H16A	109.5	C1—Zr1—C32	92.80 (4)
C15—C16—H16B	109.5	C36—Zr1—C32	32.53 (4)
H16A—C16—H16B	109.5	O1—Zr1—C24	129.72 (4)
C15—C16—H16C	109.5	C1—Zr1—C24	117.27 (5)
H16A—C16—H16C	109.5	C36—Zr1—C24	114.94 (5)
H16B—C16—H16C	109.5	C32—Zr1—C24	143.03 (5)
C15—C17—H17A	109.5	O1—Zr1—C26	76.27 (4)
C15—C17—H17B	109.5	C1—Zr1—C26	113.37 (5)
H17A—C17—H17B	109.5	C36—Zr1—C26	109.85 (5)
C15—C17—H17C	109.5	C32—Zr1—C26	134.96 (5)
H17A—C17—H17C	109.5	C24—Zr1—C26	53.82 (4)
H17B—C17—H17C	109.5	O1—Zr1—C22	81.45 (4)
C19—C18—Al1	116.89 (9)	C1—Zr1—C22	84.83 (5)
C19—C18—H18A	108.1	C36—Zr1—C22	141.96 (5)
Al1—C18—H18A	108.1	C32—Zr1—C22	157.71 (5)
C19—C18—H18B	108.1	C24—Zr1—C22	53.86 (5)
Al1—C18—H18B	108.1	C26—Zr1—C22	32.27 (5)
H18A—C18—H18B	107.3	O1—Zr1—C25	104.17 (4)
C21—C19—C20	109.70 (13)	C1—Zr1—C25	137.36 (4)
C21—C19—C18	111.31 (12)	C36—Zr1—C25	96.52 (5)
C20—C19—C18	112.88 (13)	C32—Zr1—C25	128.98 (5)
C21—C19—H19	107.6	C24—Zr1—C25	32.59 (4)
C20—C19—H19	107.6	C26—Zr1—C25	32.26 (4)
C18—C19—H19	107.6	C22—Zr1—C25	53.53 (5)
C19—C20—H20A	109.5	O1—Zr1—C33	102.80 (4)
C19—C20—H20B	109.5	C1—Zr1—C33	81.73 (4)
H20A—C20—H20B	109.5	C36—Zr1—C33	53.85 (4)
C19—C20—H20C	109.5	C32—Zr1—C33	32.46 (4)
H20A—C20—H20C	109.5	C24—Zr1—C33	126.62 (5)
H20B—C20—H20C	109.5	C26—Zr1—C33	163.45 (5)
C19—C21—H21A	109.5	C22—Zr1—C33	164.18 (5)
C19—C21—H21B	109.5	C25—Zr1—C33	137.37 (4)
H21A—C21—H21B	109.5	O1—Zr1—C23	113.05 (5)
C19—C21—H21C	109.5	C1—Zr1—C23	87.17 (5)
H21A—C21—H21C	109.5	C36—Zr1—C23	146.98 (5)
H21B—C21—H21C	109.5	C32—Zr1—C23	169.89 (5)
C26—C22—C23	107.76 (13)	C24—Zr1—C23	32.32 (5)
C26—C22—C27	124.71 (16)	C26—Zr1—C23	53.37 (5)
C23—C22—C27	127.10 (16)	C22—Zr1—C23	32.34 (5)
C26—C22—Zr1	73.73 (8)	C25—Zr1—C23	53.38 (5)
C23—C22—Zr1	74.30 (8)	C33—Zr1—C23	137.91 (5)
C27—C22—Zr1	123.70 (10)	O1—Zr1—C34	130.43 (4)
C24—C23—C22	108.41 (13)	C1—Zr1—C34	105.24 (4)
C24—C23—C28	125.21 (16)	C36—Zr1—C34	53.92 (4)
C22—C23—C28	125.21 (17)	C32—Zr1—C34	53.85 (4)
C24—C23—Zr1	73.21 (8)	C24—Zr1—C34	95.39 (5)
C22—C23—Zr1	73.36 (8)	C26—Zr1—C34	138.49 (5)
C28—C23—Zr1	129.12 (11)	C22—Zr1—C34	147.93 (5)
C23—C24—C25	107.40 (13)	C25—Zr1—C34	106.71 (4)
C23—C24—C29	124.92 (14)	C33—Zr1—C34	32.49 (4)
C25—C24—C29	126.72 (14)	C23—Zr1—C34	116.45 (5)
C23—C24—Zr1	74.47 (8)	O1—Zr1—C35	117.26 (4)
C25—C24—Zr1	74.16 (8)	C1—Zr1—C35	134.79 (4)
C29—C24—Zr1	125.84 (10)	C36—Zr1—C35	32.48 (4)
C26—C25—C24	107.93 (13)	C32—Zr1—C35	53.60 (4)
C26—C25—C30	123.43 (13)	C24—Zr1—C35	89.44 (5)
C24—C25—C30	127.38 (13)	C26—Zr1—C35	111.84 (5)
C26—C25—Zr1	73.43 (8)	C22—Zr1—C35	138.06 (5)
C24—C25—Zr1	73.25 (8)	C25—Zr1—C35	84.76 (4)
C30—C25—Zr1	129.13 (10)	C33—Zr1—C35	53.47 (4)
C22—C26—C25	108.47 (13)	C23—Zr1—C35	120.57 (5)
C22—C26—C31	126.77 (14)	C34—Zr1—C35	32.25 (4)
C25—C26—C31	124.58 (14)	C13A—C11A—C12A	110.4 (2)
C22—C26—Zr1	74.00 (8)	C13A—C11A—C10	112.23 (18)
C25—C26—Zr1	74.31 (8)	C12A—C11A—C10	110.0 (2)
C31—C26—Zr1	121.66 (10)	C13A—C11A—H11A	108.0
C22—C27—H27A	109.5	C12A—C11A—H11A	108.1
C22—C27—H27B	109.5	C10—C11A—H11A	108.0
H27A—C27—H27B	109.5	C11A—C12A—H12A	109.5
C22—C27—H27C	109.5	C11A—C12A—H12B	109.5
H27A—C27—H27C	109.5	H12A—C12A—H12B	109.5
H27B—C27—H27C	109.5	C11A—C12A—H12C	109.5
C23—C28—H28A	109.5	H12A—C12A—H12C	109.5
C23—C28—H28B	109.5	H12B—C12A—H12C	109.5
H28A—C28—H28B	109.5	C11A—C13A—H13A	109.5
C23—C28—H28C	109.5	C11A—C13A—H13B	109.5
H28A—C28—H28C	109.5	H13A—C13A—H13B	109.5
H28B—C28—H28C	109.5	C11A—C13A—H13C	109.5
C24—C29—H29A	109.5	H13A—C13A—H13C	109.5
C24—C29—H29B	109.5	H13B—C13A—H13C	109.5
H29A—C29—H29B	109.5	C13B—C11B—C12B	104.5 (7)
C24—C29—H29C	109.5	C13B—C11B—C10	111.9 (5)
H29A—C29—H29C	109.5	C12B—C11B—C10	115.5 (5)
H29B—C29—H29C	109.5	C13B—C11B—H11B	108.2
C25—C30—H30A	109.5	C12B—C11B—H11B	108.2
C25—C30—H30B	109.5	C10—C11B—H11B	108.2
H30A—C30—H30B	109.5	C11B—C12B—H12D	109.5
C25—C30—H30C	109.5	C11B—C12B—H12E	109.5
H30A—C30—H30C	109.5	H12D—C12B—H12E	109.5
H30B—C30—H30C	109.5	C11B—C12B—H12F	109.5
C26—C31—H31A	109.5	H12D—C12B—H12F	109.5
C26—C31—H31B	109.5	H12E—C12B—H12F	109.5
H31A—C31—H31B	109.5	C11B—C13B—H13D	109.5
C26—C31—H31C	109.5	C11B—C13B—H13E	109.5
H31A—C31—H31C	109.5	H13D—C13B—H13E	109.5
H31B—C31—H31C	109.5	C11B—C13B—H13F	109.5
C36—C32—C33	108.17 (12)	H13D—C13B—H13F	109.5
C36—C32—C37	126.46 (13)	H13E—C13B—H13F	109.5
C33—C32—C37	125.20 (13)