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The mol­ecular and crystal structure of a formal 20 electron zirconium(IV) complex bearing two cyclo­penta­dienyl and one sterically demanding penta­fulvene ligand is reported in which the penta­fulvene is bound in an η51 manner. The complex crystallizes together with toluene and n-hexane in a ratio of 1:0.125:0.125.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989017015560/wm5418sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989017015560/wm5418Isup2.hkl
Contains datablock I

cdx

Chemdraw file https://doi.org/10.1107/S2056989017015560/wm5418Isup3.cdx
Supplementary material

CCDC reference: 1582067

Key indicators

  • Single-crystal X-ray study
  • T = 105 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in solvent or counterion
  • R factor = 0.044
  • wR factor = 0.110
  • Data-to-parameter ratio = 63.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT213_ALERT_2_C Atom C26 has ADP max/min Ratio ..... 3.1 prolat PLAT213_ALERT_2_C Atom C30 has ADP max/min Ratio ..... 3.1 prolat PLAT213_ALERT_2_C Atom C33 has ADP max/min Ratio ..... 3.2 prolat PLAT213_ALERT_2_C Atom C34 has ADP max/min Ratio ..... 3.7 prolat PLAT213_ALERT_2_C Atom C35 has ADP max/min Ratio ..... 3.2 prolat PLAT213_ALERT_2_C Atom C60 has ADP max/min Ratio ..... 3.1 prolat PLAT220_ALERT_2_C Non-Solvent Resd 2 C Ueq(max)/Ueq(min) Range 3.4 Ratio PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C34 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Zr2 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Zr3 Check PLAT332_ALERT_2_C Large Phenyl C-C Range C101 -C106 0.19 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H51 .. H67 . 1.97 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3 Report
Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 13 Report PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.12 Check PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records 2 Report PLAT300_ALERT_4_G Atom Site Occupancy of C101 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C102 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C103 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C104 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C105 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C106 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C107 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H10F is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H10G is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H10H is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H102 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H103 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H104 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H105 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H106 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C108 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C109 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C110 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C111 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C112 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C113 is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H10A is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H10B is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H10C is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H10D is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H10E is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H11A is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H11B is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H11C is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H11D is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H11E is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H11F is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H11G is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H11H is Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H11I is Constrained at 0.5 Check PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 5).. 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 6).. 100% Note PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 7.50) in Resd. # 5 Check PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C16 Check PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C41 Check PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C66 Check PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C91 Check PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C16 - C17 .. 1.52 Ang. PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C16 - C21 .. 1.53 Ang. PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C41 - C42 .. 1.53 Ang. PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C41 - C46 .. 1.53 Ang. PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C66 - C67 .. 1.53 Ang. PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C66 - C71 .. 1.52 Ang. PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C91 - C92 .. 1.53 Ang. PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C91 - C96 .. 1.53 Ang. PLAT794_ALERT_5_G Tentative Bond Valency for Zr1 (IV) ..... 3.70 Info PLAT794_ALERT_5_G Tentative Bond Valency for Zr2 (IV) ..... 3.72 Info PLAT794_ALERT_5_G Tentative Bond Valency for Zr3 (IV) ..... 3.73 Info PLAT794_ALERT_5_G Tentative Bond Valency for Zr4 (IV) ..... 3.71 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 72 Note PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 6 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 2 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 14 ALERT level C = Check. Ensure it is not caused by an omission or oversight 63 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 26 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 41 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXS2013 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg & Putz, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

(η5,η1-Adamantylidenepentafulvene)bis(η5-cyclopentadienyl)zirconium(IV)–toluene–n-hexane (8/1/1) top
Crystal data top
[Zr(C15H18)(C5H5)2]·0.125C7H8·0.125C6H14Z = 8
Mr = 441.98F(000) = 1844
Triclinic, P1Dx = 1.466 Mg m3
a = 13.6751 (6) ÅMo Kα radiation, λ = 0.71073 Å
b = 16.0733 (7) ÅCell parameters from 6013 reflections
c = 19.5889 (9) Åθ = 2.2–31.9°
α = 98.6919 (18)°µ = 0.56 mm1
β = 109.4236 (16)°T = 105 K
γ = 90.5484 (16)°Plate, yellow
V = 4005.8 (3) Å30.28 × 0.24 × 0.04 mm
Data collection top
Bruker APEXII CCD
diffractometer
67120 independent reflections
Radiation source: sealed tube48102 reflections with I > 2σ(I)
φ and ω scansθmax = 32.0°, θmin = 1.3°
Absorption correction: multi-scan
(TWINABS; Bruker, 2013)
h = 2020
Tmin = 0.900, Tmax = 1.000k = 2323
67120 measured reflectionsl = 2929
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)] = 0.044Hydrogen site location: difference Fourier map
wR(F2) = 0.110H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.040P)2 + 4.P]
where P = (Fo2 + 2Fc2)/3
67120 reflections(Δ/σ)max = 0.002
1058 parametersΔρmax = 1.04 e Å3
72 restraintsΔρmin = 0.91 e Å3
Special details top

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.

Refinement. Refined as a 2-component twin

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zr10.34828 (2)0.23916 (2)0.66261 (2)0.01264 (6)
C10.4036 (2)0.11710 (19)0.7380 (2)0.0277 (7)
H10.45760.13130.78400.033*
C20.4159 (2)0.08779 (19)0.6707 (2)0.0295 (8)
H20.47990.07570.66340.035*
C30.3174 (2)0.07918 (17)0.61545 (19)0.0239 (6)
H30.30340.06450.56410.029*
C40.2435 (2)0.09648 (18)0.65087 (19)0.0236 (6)
H40.17020.09160.62760.028*
C50.2957 (2)0.12171 (19)0.72507 (19)0.0260 (7)
H50.26450.13910.76120.031*
C60.2160 (2)0.33703 (19)0.69904 (18)0.0222 (6)
H60.23470.35910.74980.027*
C70.15621 (19)0.26119 (18)0.66255 (18)0.0211 (6)
H70.12480.22440.68410.025*
C80.1513 (2)0.24974 (19)0.58924 (18)0.0232 (6)
H80.11780.20290.55270.028*
C90.2046 (2)0.3198 (2)0.57885 (19)0.0258 (6)
H90.21310.32860.53420.031*
C100.2429 (2)0.37398 (18)0.6462 (2)0.0251 (7)
H100.28050.42670.65500.030*
C110.50795 (18)0.31699 (16)0.70541 (16)0.0149 (5)
C120.45190 (19)0.35608 (17)0.64371 (16)0.0162 (5)
H120.42860.41160.64640.019*
C130.43710 (19)0.29892 (18)0.57876 (16)0.0175 (5)
H130.39930.30810.53050.021*
C140.48798 (19)0.22570 (18)0.59757 (16)0.0175 (5)
H140.49040.17690.56420.021*
C150.53463 (18)0.23734 (17)0.67431 (16)0.0158 (5)
H150.57700.19870.70130.019*
C160.48953 (19)0.32835 (18)0.77477 (16)0.0175 (5)
C170.5652 (2)0.29025 (19)0.83666 (16)0.0202 (6)
H170.58050.23260.81710.024*
C180.5207 (2)0.2850 (2)0.89840 (18)0.0282 (7)
H18A0.45530.24880.87900.034*
H18B0.57070.25950.93770.034*
C190.4996 (2)0.3735 (2)0.92980 (19)0.0327 (8)
H190.47030.36980.96980.039*
C200.4203 (2)0.4103 (2)0.86754 (18)0.0304 (7)
H20A0.35500.37400.84820.036*
H20B0.40440.46720.88680.036*
C210.4643 (2)0.41597 (19)0.80549 (17)0.0225 (6)
H210.41280.44050.76540.027*
C220.6668 (2)0.3476 (2)0.86836 (18)0.0243 (6)
H22A0.71780.32330.90800.029*
H22B0.69710.35100.82940.029*
C230.5999 (3)0.4300 (2)0.96032 (19)0.0333 (8)
H23A0.65120.40621.00030.040*
H23B0.58570.48690.98080.040*
C240.5656 (2)0.4735 (2)0.83771 (19)0.0281 (7)
H24A0.59490.47900.79860.034*
H24B0.55040.53050.85740.034*
C250.6443 (2)0.4363 (2)0.89874 (19)0.0286 (7)
H250.71010.47310.91870.034*
Zr20.33274 (2)0.74120 (2)0.66375 (2)0.01197 (5)
C260.4932 (2)0.8472 (3)0.6977 (2)0.0361 (9)
H260.50290.88910.73950.043*
C270.4365 (2)0.8540 (2)0.6258 (2)0.0276 (7)
H270.40310.90240.60940.033*
C280.4371 (2)0.7770 (2)0.58141 (18)0.0273 (7)
H280.40100.76250.53020.033*
C290.5009 (3)0.7261 (2)0.6268 (2)0.0380 (10)
H290.51880.67130.61110.046*
C300.5334 (2)0.7678 (3)0.6977 (2)0.0423 (10)
H300.57600.74640.73960.051*
C310.3605 (3)0.6196 (2)0.7418 (2)0.0377 (8)
H310.38380.63720.79340.045*
C320.4224 (3)0.6016 (2)0.6991 (3)0.0407 (10)
H320.49610.60200.71670.049*
C330.3600 (4)0.5831 (2)0.6271 (3)0.0476 (12)
H330.38280.56970.58610.057*
C340.2572 (3)0.5873 (2)0.6246 (3)0.0499 (12)
H340.19730.57800.58170.060*
C350.2586 (3)0.6076 (2)0.6958 (3)0.0417 (11)
H350.19920.61240.71060.050*
C360.22181 (19)0.83159 (16)0.70249 (15)0.0148 (5)
C370.15190 (18)0.75914 (17)0.66475 (16)0.0166 (5)
H370.12180.72260.68720.020*
C380.13525 (19)0.75110 (19)0.58924 (16)0.0194 (6)
H380.09460.70700.55240.023*
C390.1891 (2)0.81971 (18)0.57744 (16)0.0195 (5)
H390.19150.82960.53140.023*
C400.2386 (2)0.87093 (17)0.64555 (15)0.0162 (5)
H400.27700.92300.65290.019*
C410.30012 (19)0.83558 (17)0.77373 (16)0.0165 (5)
C420.3601 (2)0.92080 (19)0.80907 (17)0.0222 (6)
H420.37950.94640.77150.027*
C430.4583 (2)0.9108 (2)0.87292 (18)0.0302 (7)
H43A0.49590.96650.89500.036*
H43B0.50480.87370.85470.036*
C440.4288 (2)0.8724 (2)0.93092 (18)0.0316 (7)
H440.49320.86550.97230.038*
C450.3719 (2)0.7856 (2)0.89559 (18)0.0280 (7)
H45A0.41820.74820.87750.034*
H45B0.35320.75960.93260.034*
C460.2733 (2)0.79519 (19)0.83160 (16)0.0195 (6)
H460.23610.73870.80900.023*
C470.2898 (2)0.97955 (19)0.83913 (18)0.0265 (7)
H47A0.32711.03540.86150.032*
H47B0.22630.98770.79850.032*
C480.3582 (3)0.9296 (2)0.96019 (19)0.0323 (8)
H48A0.33930.90440.99760.039*
H48B0.39510.98530.98370.039*
C490.2023 (2)0.85360 (19)0.86180 (17)0.0226 (6)
H49A0.13770.86020.82140.027*
H49B0.18310.82810.89890.027*
C500.2600 (2)0.9406 (2)0.89689 (18)0.0266 (7)
H500.21390.97840.91590.032*
Zr30.17259 (2)0.02164 (2)0.35641 (2)0.01183 (5)
C510.2177 (3)0.15654 (19)0.3091 (2)0.0295 (7)
H510.24070.14750.26800.035*
C520.2799 (2)0.16506 (18)0.3813 (2)0.0263 (7)
H520.35350.16500.39870.032*
C530.2165 (2)0.17380 (18)0.42502 (18)0.0233 (6)
H530.23900.17690.47680.028*
C540.1140 (2)0.17722 (18)0.3784 (2)0.0243 (7)
H540.05520.18710.39340.029*
C550.1135 (2)0.16350 (19)0.3063 (2)0.0286 (7)
H550.05410.15960.26320.034*
C560.0062 (2)0.0617 (2)0.3120 (2)0.0342 (9)
H560.03030.08680.26170.041*
C570.0243 (2)0.02045 (19)0.34153 (19)0.0242 (7)
H570.06460.06020.31480.029*
C580.0274 (2)0.0321 (2)0.41629 (19)0.0266 (7)
H580.02810.08160.44980.032*
C590.0777 (3)0.0391 (2)0.4347 (2)0.0337 (8)
H590.12090.04620.48250.040*
C600.0545 (2)0.09897 (19)0.3716 (2)0.0370 (10)
H600.07580.15510.36910.044*
C610.2692 (2)0.06680 (17)0.30162 (17)0.0183 (6)
C620.2524 (2)0.11713 (18)0.35200 (17)0.0202 (6)
H620.20970.16800.33850.024*
C630.3090 (2)0.0795 (2)0.42394 (19)0.0248 (6)
H630.30860.09890.46730.030*
C640.3669 (2)0.0073 (2)0.42099 (19)0.0249 (6)
H640.41160.03030.46190.030*
C650.3463 (2)0.00141 (19)0.34688 (18)0.0224 (6)
H650.37830.03940.32920.027*
C660.1889 (2)0.05370 (18)0.23524 (17)0.0196 (6)
C670.2210 (3)0.0062 (2)0.18306 (19)0.0269 (7)
H670.26930.04350.21200.032*
C680.1258 (3)0.0237 (2)0.1271 (2)0.0364 (8)
H68A0.08980.06350.15300.044*
H68B0.14820.05380.09380.044*
C690.0517 (3)0.0514 (3)0.0829 (2)0.0415 (9)
H690.01070.03140.04700.050*
C700.0179 (3)0.0972 (2)0.1348 (2)0.0365 (8)
H70A0.03070.14600.10630.044*
H70B0.01880.05870.16100.044*
C710.1129 (2)0.1280 (2)0.19077 (18)0.0257 (6)
H710.09010.15830.22440.031*
C720.2770 (3)0.0669 (2)0.1411 (2)0.0370 (9)
H72A0.30000.03700.10790.044*
H72B0.33910.08660.17640.044*
C730.1075 (4)0.1122 (3)0.0413 (2)0.0483 (11)
H73A0.05930.16100.01190.058*
H73B0.12960.08280.00740.058*
C740.1684 (3)0.1886 (2)0.1486 (2)0.0331 (8)
H74A0.23010.20880.18380.040*
H74B0.12080.23810.12050.040*
C750.2020 (3)0.1429 (2)0.0962 (2)0.0401 (9)
H750.23810.18230.06940.048*
Zr40.16561 (2)0.52009 (2)0.35633 (2)0.01146 (5)
C760.2956 (2)0.41870 (19)0.3221 (2)0.0279 (7)
H760.27490.39250.27220.034*
C770.2735 (2)0.38672 (19)0.3785 (2)0.0290 (7)
H770.23810.33400.37390.035*
C780.3130 (2)0.4463 (2)0.44286 (19)0.0263 (7)
H780.30610.44240.48900.032*
C790.3649 (2)0.51291 (19)0.42664 (18)0.0223 (6)
H790.40110.56100.46060.027*
C800.3538 (2)0.49636 (19)0.35210 (19)0.0241 (6)
H800.38070.53110.32650.029*
C810.2010 (3)0.65239 (19)0.30234 (18)0.0259 (7)
H810.21820.64150.25880.031*
C820.2712 (2)0.66405 (17)0.37391 (18)0.0216 (6)
H820.34470.66550.38770.026*
C830.2138 (2)0.67337 (17)0.42211 (17)0.0201 (6)
H830.24150.67820.47400.024*
C840.1083 (2)0.67435 (18)0.37968 (19)0.0237 (6)
H840.05250.68340.39810.028*
C850.0999 (2)0.65966 (19)0.30595 (19)0.0267 (7)
H850.03730.65530.26530.032*
C860.00649 (18)0.44439 (17)0.29543 (16)0.0164 (5)
C870.02264 (19)0.51655 (18)0.33577 (16)0.0178 (5)
H870.06150.56070.31500.021*
C880.0155 (2)0.5111 (2)0.41062 (17)0.0226 (6)
H880.01030.55230.44930.027*
C890.0627 (2)0.4343 (2)0.41867 (17)0.0223 (6)
H890.09450.41440.46370.027*
C900.0549 (2)0.39190 (17)0.34873 (17)0.0195 (6)
H900.07790.33730.33840.023*
C910.0358 (2)0.44995 (18)0.23175 (16)0.0194 (6)
C920.0661 (2)0.36983 (19)0.19246 (18)0.0241 (6)
H920.11390.33870.22920.029*
C930.1192 (3)0.3925 (2)0.1394 (2)0.0361 (9)
H93A0.18370.42820.16720.043*
H93B0.13830.34040.11420.043*
C940.0470 (3)0.4397 (3)0.0825 (2)0.0421 (10)
H940.08280.45440.04850.051*
C950.0195 (3)0.5201 (2)0.12220 (19)0.0365 (8)
H95A0.02720.55150.08590.044*
H95B0.08340.55650.14990.044*
C960.0342 (2)0.4987 (2)0.17498 (18)0.0259 (6)
H960.05250.55180.20050.031*
C970.0340 (2)0.3136 (2)0.1473 (2)0.0322 (8)
H97A0.01570.26110.12200.039*
H97B0.06950.29790.18060.039*
C980.0529 (3)0.3835 (3)0.0383 (2)0.0464 (10)
H98A0.10020.41380.00140.056*
H98B0.03520.33130.01220.056*
C990.1345 (3)0.4425 (2)0.1305 (2)0.0351 (8)
H99A0.17060.42850.16380.042*
H99B0.18190.47350.09410.042*
C1000.1066 (3)0.3612 (2)0.0908 (2)0.0380 (9)
H1000.17140.32500.06240.046*
C1010.2208 (8)0.2642 (6)0.0633 (9)0.050 (2)0.5
C1020.2427 (5)0.1823 (5)0.0513 (6)0.0411 (18)0.5
H1020.22440.13720.09150.049*0.5
C1030.2883 (7)0.1677 (6)0.0150 (6)0.057 (2)0.5
H1030.29620.11090.02290.068*0.5
C1040.3251 (10)0.2308 (9)0.0735 (9)0.077 (4)0.5
H1040.36080.22030.12180.092*0.5
C1050.3052 (7)0.3174 (6)0.0563 (7)0.062 (3)0.5
H1050.33170.36380.09500.074*0.5
C1060.2523 (10)0.3332 (6)0.0101 (9)0.058 (3)0.5
H1060.23760.38870.01980.070*0.5
C1070.1697 (15)0.2892 (17)0.1291 (12)0.126 (7)0.5
H10F0.16290.35030.12130.189*0.5
H10G0.10050.26000.15060.189*0.5
H10H0.20920.27540.16240.189*0.5
C1080.2677 (9)0.2072 (9)0.1250 (9)0.107 (5)0.5
H10A0.23110.23680.15590.160*0.5
H10B0.31060.16560.15090.160*0.5
H10C0.21690.17840.07900.160*0.5
C1090.3356 (8)0.2694 (8)0.1086 (7)0.065 (3)0.5
H10D0.31550.32730.12080.078*0.5
H10E0.40890.26560.13900.078*0.5
C1100.3242 (14)0.2513 (13)0.0296 (10)0.115 (6)0.5
H11A0.38940.27040.02340.138*0.5
H11B0.31320.18960.01260.138*0.5
C1110.2397 (13)0.2919 (13)0.0149 (9)0.092 (5)0.5
H11C0.25720.35300.00950.111*0.5
H11D0.17630.28400.00220.111*0.5
C1120.2243 (10)0.2438 (11)0.0980 (8)0.083 (4)0.5
H11E0.28810.25250.11000.100*0.5
H11F0.20980.18250.10190.100*0.5
C1130.1355 (10)0.2802 (9)0.1492 (6)0.046 (2)0.5
H11G0.07810.28440.12970.069*0.5
H11H0.11270.24370.19720.069*0.5
H11I0.15720.33650.15440.069*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zr10.01101 (10)0.00916 (11)0.01929 (14)0.00180 (8)0.00651 (10)0.00375 (10)
C10.0270 (14)0.0175 (15)0.037 (2)0.0013 (11)0.0042 (13)0.0142 (14)
C20.0225 (13)0.0138 (14)0.061 (2)0.0082 (10)0.0222 (15)0.0144 (15)
C30.0317 (15)0.0100 (12)0.0349 (18)0.0012 (10)0.0178 (13)0.0030 (11)
C40.0185 (12)0.0142 (13)0.043 (2)0.0006 (10)0.0150 (13)0.0071 (13)
C50.0326 (15)0.0188 (15)0.0362 (19)0.0034 (11)0.0209 (14)0.0128 (13)
C60.0154 (11)0.0207 (14)0.0286 (17)0.0068 (10)0.0069 (11)0.0012 (12)
C70.0126 (11)0.0178 (14)0.0348 (18)0.0027 (9)0.0092 (11)0.0077 (12)
C80.0135 (11)0.0214 (15)0.0298 (17)0.0037 (10)0.0021 (11)0.0016 (13)
C90.0187 (12)0.0278 (16)0.0337 (18)0.0105 (11)0.0080 (12)0.0145 (14)
C100.0153 (11)0.0129 (13)0.048 (2)0.0046 (9)0.0106 (13)0.0084 (13)
C110.0108 (10)0.0124 (12)0.0214 (14)0.0000 (8)0.0056 (10)0.0024 (10)
C120.0142 (11)0.0112 (12)0.0247 (15)0.0008 (8)0.0082 (10)0.0039 (10)
C130.0156 (11)0.0185 (13)0.0178 (14)0.0023 (9)0.0046 (10)0.0033 (11)
C140.0150 (11)0.0169 (13)0.0223 (15)0.0014 (9)0.0097 (10)0.0010 (11)
C150.0107 (10)0.0146 (12)0.0239 (15)0.0010 (8)0.0081 (10)0.0036 (11)
C160.0154 (11)0.0191 (13)0.0181 (14)0.0041 (9)0.0063 (10)0.0016 (11)
C170.0198 (12)0.0227 (15)0.0173 (14)0.0052 (10)0.0050 (11)0.0032 (11)
C180.0286 (15)0.0373 (19)0.0205 (16)0.0072 (13)0.0085 (13)0.0095 (14)
C190.0316 (16)0.048 (2)0.0198 (17)0.0105 (15)0.0118 (13)0.0015 (15)
C200.0266 (15)0.0396 (19)0.0239 (17)0.0113 (13)0.0100 (13)0.0023 (14)
C210.0227 (13)0.0214 (15)0.0216 (16)0.0072 (11)0.0064 (11)0.0001 (12)
C220.0192 (12)0.0288 (17)0.0217 (16)0.0049 (11)0.0045 (11)0.0005 (13)
C230.0331 (16)0.039 (2)0.0194 (17)0.0084 (14)0.0029 (13)0.0061 (15)
C240.0315 (15)0.0203 (15)0.0277 (18)0.0040 (12)0.0071 (13)0.0034 (13)
C250.0254 (14)0.0284 (18)0.0258 (18)0.0015 (12)0.0045 (13)0.0049 (14)
Zr20.01016 (10)0.00995 (11)0.01683 (13)0.00053 (8)0.00541 (9)0.00342 (10)
C260.0283 (15)0.051 (2)0.0274 (19)0.0275 (15)0.0169 (14)0.0126 (16)
C270.0225 (13)0.0207 (15)0.048 (2)0.0009 (11)0.0193 (14)0.0150 (14)
C280.0214 (13)0.0385 (19)0.0226 (16)0.0117 (12)0.0111 (12)0.0015 (14)
C290.0312 (16)0.0276 (17)0.075 (3)0.0058 (13)0.040 (2)0.0155 (18)
C300.0115 (12)0.073 (3)0.050 (2)0.0005 (15)0.0089 (14)0.038 (2)
C310.069 (3)0.0175 (15)0.033 (2)0.0068 (15)0.0220 (19)0.0119 (14)
C320.0271 (16)0.0268 (18)0.079 (3)0.0139 (13)0.0219 (19)0.029 (2)
C330.101 (4)0.0120 (15)0.056 (3)0.0115 (18)0.059 (3)0.0083 (16)
C340.054 (2)0.0108 (16)0.061 (3)0.0111 (15)0.013 (2)0.0071 (17)
C350.0412 (19)0.0165 (15)0.091 (4)0.0084 (13)0.048 (2)0.0222 (19)
C360.0141 (10)0.0109 (12)0.0195 (14)0.0013 (8)0.0066 (10)0.0006 (10)
C370.0109 (10)0.0165 (13)0.0222 (15)0.0016 (9)0.0062 (10)0.0014 (11)
C380.0138 (11)0.0226 (14)0.0176 (14)0.0033 (10)0.0019 (10)0.0017 (11)
C390.0204 (12)0.0201 (14)0.0186 (14)0.0098 (10)0.0060 (11)0.0051 (11)
C400.0190 (11)0.0128 (12)0.0183 (14)0.0054 (9)0.0075 (10)0.0043 (10)
C410.0157 (11)0.0155 (13)0.0179 (14)0.0033 (9)0.0060 (10)0.0012 (10)
C420.0256 (13)0.0209 (14)0.0188 (15)0.0105 (11)0.0085 (11)0.0022 (12)
C430.0242 (14)0.042 (2)0.0197 (16)0.0152 (13)0.0050 (12)0.0020 (14)
C440.0265 (15)0.045 (2)0.0178 (16)0.0069 (14)0.0018 (12)0.0026 (15)
C450.0320 (15)0.0330 (18)0.0203 (16)0.0007 (13)0.0084 (13)0.0097 (14)
C460.0220 (12)0.0194 (14)0.0178 (14)0.0039 (10)0.0078 (11)0.0025 (11)
C470.0362 (16)0.0173 (14)0.0244 (17)0.0071 (12)0.0110 (13)0.0031 (12)
C480.0362 (17)0.039 (2)0.0190 (17)0.0152 (14)0.0099 (14)0.0044 (15)
C490.0242 (13)0.0226 (15)0.0220 (16)0.0065 (11)0.0120 (12)0.0029 (12)
C500.0316 (15)0.0217 (16)0.0257 (17)0.0086 (12)0.0141 (13)0.0077 (13)
Zr30.01074 (10)0.00897 (11)0.01757 (13)0.00172 (8)0.00685 (9)0.00275 (9)
C510.0496 (19)0.0124 (14)0.036 (2)0.0010 (12)0.0284 (17)0.0020 (13)
C520.0173 (12)0.0122 (13)0.050 (2)0.0018 (10)0.0132 (13)0.0039 (14)
C530.0305 (14)0.0122 (13)0.0247 (17)0.0042 (11)0.0081 (13)0.0013 (12)
C540.0213 (13)0.0104 (13)0.047 (2)0.0022 (10)0.0197 (14)0.0032 (13)
C550.0314 (15)0.0122 (14)0.0326 (19)0.0019 (11)0.0032 (13)0.0073 (13)
C560.0212 (14)0.042 (2)0.039 (2)0.0178 (13)0.0184 (14)0.0141 (16)
C570.0123 (11)0.0239 (15)0.042 (2)0.0035 (10)0.0122 (12)0.0133 (14)
C580.0259 (14)0.0272 (16)0.0342 (19)0.0019 (12)0.0219 (14)0.0007 (14)
C590.0302 (16)0.044 (2)0.040 (2)0.0052 (14)0.0217 (15)0.0230 (17)
C600.0292 (15)0.0121 (14)0.085 (3)0.0031 (11)0.0368 (19)0.0135 (17)
C610.0165 (11)0.0135 (12)0.0295 (16)0.0053 (9)0.0148 (11)0.0010 (11)
C620.0189 (12)0.0144 (13)0.0314 (17)0.0070 (10)0.0122 (12)0.0072 (12)
C630.0219 (13)0.0240 (15)0.0307 (18)0.0106 (11)0.0085 (12)0.0112 (13)
C640.0150 (12)0.0263 (16)0.0308 (18)0.0064 (10)0.0038 (12)0.0058 (13)
C650.0132 (11)0.0202 (14)0.0377 (19)0.0033 (10)0.0133 (12)0.0058 (13)
C660.0243 (13)0.0161 (13)0.0221 (15)0.0063 (10)0.0135 (12)0.0014 (11)
C670.0404 (17)0.0208 (15)0.0267 (17)0.0073 (12)0.0206 (14)0.0041 (13)
C680.057 (2)0.035 (2)0.0243 (18)0.0160 (16)0.0213 (17)0.0064 (15)
C690.056 (2)0.045 (2)0.0195 (18)0.0146 (18)0.0081 (17)0.0051 (16)
C700.0372 (18)0.040 (2)0.0255 (19)0.0024 (15)0.0056 (15)0.0041 (16)
C710.0312 (15)0.0217 (15)0.0236 (16)0.0004 (12)0.0111 (13)0.0027 (12)
C720.057 (2)0.0297 (19)0.040 (2)0.0103 (16)0.0371 (19)0.0060 (16)
C730.080 (3)0.041 (2)0.028 (2)0.008 (2)0.026 (2)0.0011 (18)
C740.048 (2)0.0225 (17)0.0300 (19)0.0049 (14)0.0192 (16)0.0050 (14)
C750.065 (2)0.032 (2)0.032 (2)0.0141 (17)0.0308 (19)0.0003 (16)
Zr40.01103 (10)0.00883 (11)0.01512 (13)0.00078 (8)0.00556 (9)0.00119 (9)
C760.0174 (12)0.0202 (15)0.042 (2)0.0051 (10)0.0097 (13)0.0080 (14)
C770.0152 (12)0.0145 (14)0.056 (2)0.0041 (10)0.0095 (14)0.0077 (14)
C780.0182 (12)0.0272 (16)0.0357 (19)0.0060 (11)0.0073 (12)0.0160 (14)
C790.0137 (11)0.0221 (15)0.0281 (17)0.0006 (10)0.0032 (11)0.0033 (12)
C800.0142 (11)0.0229 (15)0.0384 (19)0.0026 (10)0.0136 (12)0.0037 (13)
C810.0452 (18)0.0130 (14)0.0231 (16)0.0045 (12)0.0168 (14)0.0020 (12)
C820.0210 (12)0.0116 (13)0.0348 (18)0.0014 (10)0.0135 (12)0.0022 (12)
C830.0232 (13)0.0134 (13)0.0212 (15)0.0016 (10)0.0068 (11)0.0026 (11)
C840.0202 (12)0.0118 (13)0.0387 (19)0.0015 (10)0.0114 (13)0.0003 (12)
C850.0286 (14)0.0130 (14)0.0289 (18)0.0022 (11)0.0039 (13)0.0067 (13)
C860.0102 (10)0.0137 (12)0.0246 (15)0.0031 (8)0.0051 (10)0.0029 (11)
C870.0123 (10)0.0184 (13)0.0260 (16)0.0025 (9)0.0090 (10)0.0072 (11)
C880.0195 (12)0.0271 (16)0.0270 (16)0.0031 (11)0.0149 (12)0.0054 (13)
C890.0195 (12)0.0282 (16)0.0251 (16)0.0027 (11)0.0106 (11)0.0146 (13)
C900.0167 (11)0.0134 (12)0.0319 (17)0.0002 (9)0.0108 (11)0.0080 (11)
C910.0189 (12)0.0178 (14)0.0201 (15)0.0058 (10)0.0066 (11)0.0009 (11)
C920.0249 (14)0.0213 (15)0.0239 (16)0.0087 (11)0.0102 (12)0.0069 (12)
C930.0405 (18)0.040 (2)0.0284 (19)0.0181 (15)0.0214 (16)0.0151 (16)
C940.059 (2)0.046 (2)0.0190 (18)0.0270 (18)0.0164 (17)0.0082 (16)
C950.047 (2)0.037 (2)0.0199 (17)0.0193 (16)0.0041 (15)0.0050 (15)
C960.0285 (14)0.0235 (16)0.0192 (16)0.0075 (12)0.0004 (12)0.0035 (12)
C970.0335 (16)0.0238 (17)0.033 (2)0.0135 (13)0.0094 (15)0.0082 (15)
C980.060 (2)0.047 (2)0.0222 (19)0.0241 (19)0.0063 (18)0.0071 (17)
C990.0296 (16)0.036 (2)0.0288 (19)0.0106 (14)0.0046 (14)0.0076 (15)
C1000.0388 (18)0.036 (2)0.0271 (19)0.0216 (15)0.0002 (15)0.0054 (16)
C1010.041 (4)0.032 (4)0.093 (7)0.004 (3)0.044 (5)0.013 (5)
C1020.028 (3)0.020 (3)0.074 (5)0.006 (2)0.019 (3)0.000 (3)
C1030.050 (5)0.036 (5)0.071 (6)0.004 (4)0.010 (4)0.008 (4)
C1040.066 (7)0.067 (7)0.067 (7)0.026 (5)0.006 (6)0.015 (5)
C1050.048 (5)0.040 (5)0.095 (7)0.002 (4)0.034 (5)0.017 (5)
C1060.055 (5)0.020 (4)0.107 (8)0.008 (4)0.042 (5)0.001 (4)
C1070.090 (13)0.167 (17)0.145 (12)0.007 (11)0.045 (9)0.083 (11)
C1080.072 (8)0.101 (11)0.146 (13)0.006 (7)0.015 (8)0.067 (10)
C1090.038 (5)0.063 (7)0.088 (8)0.005 (5)0.009 (5)0.023 (6)
C1100.114 (11)0.130 (15)0.104 (9)0.010 (9)0.028 (8)0.049 (9)
C1110.079 (9)0.152 (16)0.058 (7)0.031 (10)0.035 (6)0.025 (9)
C1120.052 (6)0.133 (13)0.083 (8)0.016 (7)0.045 (6)0.021 (8)
C1130.057 (6)0.048 (5)0.034 (5)0.009 (4)0.019 (4)0.003 (4)
Geometric parameters (Å, º) top
Zr1—C112.334 (2)C51—C551.413 (4)
Zr1—C152.482 (2)C51—H510.9500
Zr1—C122.487 (2)C52—C531.401 (4)
Zr1—C32.578 (3)C52—H520.9500
Zr1—C12.601 (3)C53—C541.403 (4)
Zr1—C92.604 (3)C53—H530.9500
Zr1—C162.605 (3)C54—C551.395 (5)
Zr1—C62.613 (3)C54—H540.9500
Zr1—C52.614 (3)C55—H550.9500
Zr1—C102.615 (3)C56—C601.410 (6)
Zr1—C82.619 (3)C56—C571.418 (5)
Zr1—C22.620 (3)C56—H560.9500
Zr1—C142.620 (2)C57—C581.380 (5)
Zr1—C132.623 (3)C57—H570.9500
Zr1—C42.631 (3)C58—C591.373 (5)
Zr1—C72.653 (2)C58—H580.9500
C1—C21.397 (5)C59—C601.389 (5)
C1—C51.415 (4)C59—H590.9500
C1—H10.9500C60—H600.9500
C2—C31.409 (5)C61—C621.439 (4)
C2—H20.9500C61—C651.441 (4)
C3—C41.412 (4)C61—C661.442 (4)
C3—H30.9500C62—C631.400 (5)
C4—C51.383 (5)C62—H620.9500
C4—H40.9500C63—C641.417 (4)
C5—H50.9500C63—H630.9500
C6—C101.411 (4)C64—C651.402 (5)
C6—C71.412 (4)C64—H640.9500
C6—H60.9500C65—H650.9500
C7—C81.399 (4)C66—C711.524 (4)
C7—H70.9500C66—C671.532 (4)
C8—C91.412 (4)C67—C681.533 (5)
C8—H80.9500C67—C721.551 (4)
C9—C101.400 (5)C67—H671.0000
C9—H90.9500C68—C691.520 (5)
C10—H100.9500C68—H68A0.9900
C11—C151.437 (4)C68—H68B0.9900
C11—C121.437 (4)C69—C701.524 (5)
C11—C161.448 (4)C69—C731.546 (5)
C12—C131.406 (4)C69—H691.0000
C12—H120.9500C70—C711.537 (5)
C13—C141.408 (4)C70—H70A0.9900
C13—H130.9500C70—H70B0.9900
C14—C151.406 (4)C71—C741.547 (4)
C14—H140.9500C71—H711.0000
C15—H150.9500C72—C751.538 (5)
C16—C171.523 (4)C72—H72A0.9900
C16—C211.535 (4)C72—H72B0.9900
C17—C181.536 (4)C73—C751.522 (6)
C17—C221.547 (4)C73—H73A0.9900
C17—H171.0000C73—H73B0.9900
C18—C191.531 (5)C74—C751.528 (5)
C18—H18A0.9900C74—H74A0.9900
C18—H18B0.9900C74—H74B0.9900
C19—C231.527 (5)C75—H751.0000
C19—C201.538 (5)Zr4—C862.329 (2)
C19—H191.0000Zr4—C872.468 (2)
C20—C211.538 (4)Zr4—C902.502 (3)
C20—H20A0.9900Zr4—C832.571 (3)
C20—H20B0.9900Zr4—C912.574 (3)
C21—C241.547 (4)Zr4—C782.594 (3)
C21—H211.0000Zr4—C762.605 (3)
C22—C251.534 (4)Zr4—C882.619 (2)
C22—H22A0.9900Zr4—C812.622 (3)
C22—H22B0.9900Zr4—C772.623 (3)
C23—C251.534 (5)Zr4—C792.625 (3)
C23—H23A0.9900Zr4—C842.628 (3)
C23—H23B0.9900Zr4—C822.631 (3)
C24—C251.523 (5)Zr4—C802.632 (2)
C24—H24A0.9900Zr4—C852.633 (3)
C24—H24B0.9900Zr4—C892.643 (3)
C25—H251.0000C76—C771.402 (5)
Zr2—C362.337 (2)C76—C801.409 (4)
Zr2—C402.470 (3)C76—H760.9500
Zr2—C372.499 (2)C77—C781.404 (5)
Zr2—C342.573 (3)C77—H770.9500
Zr2—C332.600 (3)C78—C791.410 (4)
Zr2—C282.602 (3)C78—H780.9500
Zr2—C262.603 (3)C79—C801.400 (4)
Zr2—C392.606 (3)C79—H790.9500
Zr2—C412.609 (3)C80—H800.9500
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C16—C17—C18111.1 (2)C75—C72—C67109.3 (3)
C16—C17—C22108.3 (2)C75—C72—H72A109.8
C18—C17—C22108.6 (3)C67—C72—H72A109.8
C16—C17—H17109.6C75—C72—H72B109.8
C18—C17—H17109.6C67—C72—H72B109.8
C22—C17—H17109.6H72A—C72—H72B108.3
C19—C18—C17109.8 (3)C75—C73—C69109.4 (3)
C19—C18—H18A109.7C75—C73—H73A109.8
C17—C18—H18A109.7C69—C73—H73A109.8
C19—C18—H18B109.7C75—C73—H73B109.8
C17—C18—H18B109.7C69—C73—H73B109.8
H18A—C18—H18B108.2H73A—C73—H73B108.2
C23—C19—C18110.3 (3)C75—C74—C71109.9 (3)
C23—C19—C20109.7 (3)C75—C74—H74A109.7
C18—C19—C20108.1 (3)C71—C74—H74A109.7
C23—C19—H19109.6C75—C74—H74B109.7
C18—C19—H19109.6C71—C74—H74B109.7
C20—C19—H19109.6H74A—C74—H74B108.2
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C21—C20—H20A109.6C73—C75—C72109.5 (3)
C19—C20—H20A109.6C74—C75—C72108.9 (3)
C21—C20—H20B109.6C73—C75—H75109.5
C19—C20—H20B109.6C74—C75—H75109.5
H20A—C20—H20B108.2C72—C75—H75109.5
C16—C21—C20110.5 (3)C86—Zr4—C8734.75 (9)
C16—C21—C24108.8 (2)C86—Zr4—C9034.31 (10)
C20—C21—C24108.1 (3)C87—Zr4—C9054.72 (9)
C16—C21—H21109.8C86—Zr4—C83132.39 (9)
C20—C21—H21109.8C87—Zr4—C8398.55 (9)
C24—C21—H21109.8C90—Zr4—C83142.17 (9)
C25—C22—C17110.0 (2)C86—Zr4—C9133.84 (9)
C25—C22—H22A109.7C87—Zr4—C9160.07 (9)
C17—C22—H22A109.7C90—Zr4—C9159.99 (10)
C25—C22—H22B109.7C83—Zr4—C91134.28 (10)
C17—C22—H22B109.7C86—Zr4—C78118.07 (10)
H22A—C22—H22B108.2C87—Zr4—C78130.64 (9)
C19—C23—C25109.5 (3)C90—Zr4—C7884.54 (10)
C19—C23—H23A109.8C83—Zr4—C7899.37 (10)
C25—C23—H23A109.8C91—Zr4—C78125.61 (10)
C19—C23—H23B109.8C86—Zr4—C76102.33 (9)
C25—C23—H23B109.8C87—Zr4—C76136.89 (10)
H23A—C23—H23B108.2C90—Zr4—C7687.52 (9)
C25—C24—C21109.9 (3)C83—Zr4—C76124.43 (9)
C25—C24—H24A109.7C91—Zr4—C7684.50 (10)
C21—C24—H24A109.7C78—Zr4—C7651.81 (11)
C25—C24—H24B109.7C86—Zr4—C8855.31 (10)
C21—C24—H24B109.7C87—Zr4—C8831.78 (9)
H24A—C24—H24B108.2C90—Zr4—C8852.75 (9)
C24—C25—C23109.6 (3)C83—Zr4—C8890.09 (9)
C24—C25—C22109.6 (3)C91—Zr4—C8887.66 (9)
C23—C25—C22108.9 (3)C78—Zr4—C88102.87 (10)
C24—C25—H25109.6C76—Zr4—C88137.11 (10)
C23—C25—H25109.6C86—Zr4—C81116.39 (10)
C22—C25—H25109.6C87—Zr4—C81104.40 (10)
C36—Zr2—C4034.76 (9)C90—Zr4—C81150.47 (10)
C36—Zr2—C3734.37 (9)C83—Zr4—C8151.73 (10)
C40—Zr2—C3754.85 (9)C91—Zr4—C8192.22 (10)
C36—Zr2—C34112.54 (13)C78—Zr4—C81122.70 (10)
C40—Zr2—C34127.93 (12)C76—Zr4—C81100.41 (10)
C37—Zr2—C3479.37 (12)C88—Zr4—C81122.02 (10)
C36—Zr2—C33143.00 (11)C86—Zr4—C7795.22 (9)
C40—Zr2—C33153.28 (14)C87—Zr4—C77122.33 (9)
C37—Zr2—C33110.60 (12)C90—Zr4—C7767.66 (9)
C34—Zr2—C3331.23 (13)C83—Zr4—C77128.99 (10)
C36—Zr2—C28124.58 (10)C91—Zr4—C7794.62 (10)
C40—Zr2—C2890.57 (10)C78—Zr4—C7731.22 (11)
C37—Zr2—C28135.72 (10)C76—Zr4—C7731.12 (11)
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C33—Zr2—C2887.93 (11)C81—Zr4—C77129.29 (10)
C36—Zr2—C2698.65 (10)C86—Zr4—C79146.40 (10)
C40—Zr2—C2681.99 (12)C87—Zr4—C79158.15 (10)
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C33—Zr2—C26116.88 (14)C91—Zr4—C79135.54 (9)
C28—Zr2—C2651.39 (10)C78—Zr4—C7931.35 (9)
C36—Zr2—C3955.56 (9)C76—Zr4—C7951.33 (10)
C40—Zr2—C3931.98 (9)C88—Zr4—C79126.45 (10)
C37—Zr2—C3953.04 (9)C81—Zr4—C7991.35 (10)
C34—Zr2—C39102.03 (12)C77—Zr4—C7951.26 (9)
C33—Zr2—C39121.60 (13)C86—Zr4—C84101.91 (9)
C28—Zr2—C3982.82 (10)C87—Zr4—C8470.22 (9)
C26—Zr2—C39101.06 (12)C90—Zr4—C84122.99 (9)
C36—Zr2—C4133.30 (9)C83—Zr4—C8431.40 (9)
C40—Zr2—C4159.52 (9)C91—Zr4—C84105.97 (10)
C37—Zr2—C4159.62 (8)C78—Zr4—C84128.28 (11)
C34—Zr2—C41119.76 (13)C76—Zr4—C84149.17 (9)
C33—Zr2—C41137.08 (10)C88—Zr4—C8473.21 (9)
C28—Zr2—C41129.71 (9)C81—Zr4—C8451.25 (10)
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C36—Zr2—C3594.17 (10)C86—Zr4—C82144.70 (10)
C40—Zr2—C35123.59 (9)C87—Zr4—C82120.51 (9)
C37—Zr2—C3568.87 (10)C90—Zr4—C82173.47 (9)
C34—Zr2—C3530.77 (14)C83—Zr4—C8231.36 (9)
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C28—Zr2—C35138.38 (11)C78—Zr4—C8297.21 (10)
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C39—Zr2—C35112.79 (11)C88—Zr4—C82120.75 (9)
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C40—Zr2—C31141.15 (10)C79—Zr4—C8267.60 (9)
C37—Zr2—C3192.85 (11)C84—Zr4—C8251.24 (8)
C34—Zr2—C3151.07 (13)C86—Zr4—C80132.47 (9)
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C33—Zr2—C2969.59 (12)Zr4—C76—H76115.7
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C30—Zr2—C3271.45 (12)C76—C80—Zr473.32 (14)
C38—Zr2—C32125.53 (11)C79—C80—H80126.3
C27—Zr2—C32118.36 (10)C76—C80—H80126.3
C29—Zr2—C3269.27 (11)Zr4—C80—H80118.1
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C30—C26—H26126.1C85—C81—H81126.0
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C28—C27—Zr273.35 (16)C83—C82—Zr471.97 (15)
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C28—C27—H27125.9C83—C82—H82126.0
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C29—C28—C27106.9 (3)C82—C83—C84107.8 (3)
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C27—C28—Zr275.55 (16)C84—C83—Zr476.52 (16)
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C27—C28—H28126.6C84—C83—H83126.1
Zr2—C28—H28114.5Zr4—C83—H83113.2
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C28—C29—H29125.6C83—C84—H84126.0
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C26—C30—H30125.9C81—C85—H85126.0
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C35—C31—H31126.3C90—C86—Zr479.46 (15)
C32—C31—H31126.3C87—C86—Zr477.95 (15)
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C31—C32—Zr273.68 (19)C86—C87—Zr467.31 (13)
C33—C32—H32125.7C88—C87—H87125.5
C31—C32—H32125.7C86—C87—H87125.5
Zr2—C32—H32119.2Zr4—C87—H87118.7
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C34—C33—H33126.1C89—C88—H88125.9
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C35—C34—H34126.3C90—C89—H89125.8
C33—C34—H34126.3C88—C89—H89125.8
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C31—C35—H35125.7C86—C90—H90125.6
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C38—C37—H37125.5C91—C92—H92109.9
C36—C37—H37125.5C93—C92—H92109.9
Zr2—C37—H37120.1C97—C92—H92109.9
C37—C38—C39108.3 (3)C94—C93—C92110.6 (3)
C37—C38—Zr269.08 (14)C94—C93—H93A109.5
C39—C38—Zr273.52 (15)C92—C93—H93A109.5
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C39—C38—H38125.9C92—C93—H93B109.5
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C40—C39—Zr268.67 (15)C95—C94—C98109.7 (3)
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C40—C39—H39125.9C95—C94—H94109.6
C38—C39—H39125.9C93—C94—H94109.6
Zr2—C39—H39121.8C98—C94—H94109.6
C39—C40—C36108.9 (2)C94—C95—C96110.2 (3)
C39—C40—Zr279.35 (16)C94—C95—H95A109.6
C36—C40—Zr267.57 (14)C96—C95—H95A109.6
C39—C40—H40125.5C94—C95—H95B109.6
C36—C40—H40125.5C96—C95—H95B109.6
Zr2—C40—H40119.2H95A—C95—H95B108.1
C36—C41—C46118.4 (2)C95—C96—C91111.0 (3)
C36—C41—C42116.8 (2)C95—C96—C99108.7 (3)
C46—C41—C42109.7 (2)C91—C96—C99108.3 (3)
C36—C41—Zr262.95 (14)C95—C96—H96109.6
C46—C41—Zr2120.21 (18)C91—C96—H96109.6
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C43—C42—C41111.0 (3)C100—C97—C92109.8 (3)
C43—C42—C47108.4 (3)C100—C97—H97A109.7
C41—C42—C47108.7 (2)C92—C97—H97A109.7
C43—C42—H42109.6C100—C97—H97B109.7
C41—C42—H42109.6C92—C97—H97B109.7
C47—C42—H42109.6H97A—C97—H97B108.2
C42—C43—C44109.7 (2)C100—C98—C94109.2 (3)
C42—C43—H43A109.7C100—C98—H98A109.8
C44—C43—H43A109.7C94—C98—H98A109.8
C42—C43—H43B109.7C100—C98—H98B109.8
C44—C43—H43B109.7C94—C98—H98B109.8
H43A—C43—H43B108.2H98A—C98—H98B108.3
C48—C44—C43110.2 (3)C100—C99—C96109.6 (3)
C48—C44—C45109.7 (3)C100—C99—H99A109.7
C43—C44—C45108.7 (3)C96—C99—H99A109.7
C48—C44—H44109.4C100—C99—H99B109.7
C43—C44—H44109.4C96—C99—H99B109.7
C45—C44—H44109.4H99A—C99—H99B108.2
C46—C45—C44109.9 (3)C98—C100—C97109.8 (3)
C46—C45—H45A109.7C98—C100—C99109.4 (3)
C44—C45—H45A109.7C97—C100—C99109.4 (3)
C46—C45—H45B109.7C98—C100—H100109.4
C44—C45—H45B109.7C97—C100—H100109.4
H45A—C45—H45B108.2C99—C100—H100109.4
C41—C46—C45110.7 (2)C106—C101—C107109.2 (14)
C41—C46—C49108.4 (2)C106—C101—C102123.9 (14)
C45—C46—C49108.4 (3)C107—C101—C102126.8 (17)
C41—C46—H46109.8C103—C102—C101119.8 (10)
C45—C46—H46109.8C103—C102—H102120.1
C49—C46—H46109.8C101—C102—H102120.1
C50—C47—C42109.7 (3)C102—C103—C104122.4 (11)
C50—C47—H47A109.7C102—C103—H103118.8
C42—C47—H47A109.7C104—C103—H103118.8
C50—C47—H47B109.7C103—C104—C105115.0 (14)
C42—C47—H47B109.7C103—C104—H104122.5
H47A—C47—H47B108.2C105—C104—H104122.5
C50—C48—C44109.4 (3)C106—C105—C104123.4 (11)
C50—C48—H48A109.8C106—C105—H105118.3
C44—C48—H48A109.8C104—C105—H105118.3
C50—C48—H48B109.8C105—C106—C101115.1 (11)
C44—C48—H48B109.8C105—C106—H106122.4
H48A—C48—H48B108.2C101—C106—H106122.4
C50—C49—C46109.6 (2)C101—C107—H10F109.5
C50—C49—H49A109.7C101—C107—H10G109.5
C46—C49—H49A109.7H10F—C107—H10G109.5
C50—C49—H49B109.7C101—C107—H10H109.5
C46—C49—H49B109.7H10F—C107—H10H109.5
H49A—C49—H49B108.2H10G—C107—H10H109.5
C48—C50—C47109.5 (3)C109—C108—H10A109.5
C48—C50—C49109.2 (3)C109—C108—H10B109.5
C47—C50—C49109.4 (3)H10A—C108—H10B109.5
C48—C50—H50109.6C109—C108—H10C109.5
C47—C50—H50109.6H10A—C108—H10C109.5
C49—C50—H50109.6H10B—C108—H10C109.5
C61—Zr3—C6534.77 (10)C110—C109—C108109.6 (13)
C61—Zr3—C6234.46 (10)C110—C109—H10D109.7
C65—Zr3—C6254.74 (9)C108—C109—H10D109.7
C61—Zr3—C53129.88 (9)C110—C109—H10E109.7
C65—Zr3—C5396.00 (9)C108—C109—H10E109.7
C62—Zr3—C53140.09 (10)H10D—C109—H10E108.2
C61—Zr3—C6633.70 (10)C111—C110—C109112.4 (15)
C65—Zr3—C6660.12 (10)C111—C110—H11A109.1
C62—Zr3—C6659.95 (10)C109—C110—H11A109.1
C53—Zr3—C66133.08 (9)C111—C110—H11B109.1
C61—Zr3—C56102.48 (10)C109—C110—H11B109.1
C65—Zr3—C56137.01 (10)H11A—C110—H11B107.9
C62—Zr3—C5687.42 (11)C110—C111—C112102.9 (14)
C53—Zr3—C56126.91 (10)C110—C111—H11C111.2
C66—Zr3—C5684.74 (10)C112—C111—H11C111.2
C61—Zr3—C59119.11 (11)C110—C111—H11D111.2
C65—Zr3—C59131.17 (11)C112—C111—H11D111.2
C62—Zr3—C5985.40 (10)H11C—C111—H11D109.1
C53—Zr3—C59100.06 (11)C113—C112—C111107.4 (11)
C66—Zr3—C59126.39 (11)C113—C112—H11E110.2
C56—Zr3—C5951.76 (12)C111—C112—H11E110.2
C61—Zr3—C57133.05 (10)C113—C112—H11F110.2
C65—Zr3—C57167.57 (10)C111—C112—H11F110.2
C62—Zr3—C57117.43 (9)H11E—C112—H11F108.5
C53—Zr3—C5795.31 (10)C112—C113—H11G109.5
C66—Zr3—C57108.03 (10)C112—C113—H11H109.5
C56—Zr3—C5731.66 (10)H11G—C113—H11H109.5
C59—Zr3—C5751.17 (11)C112—C113—H11I109.5
C61—Zr3—C52100.23 (9)H11G—C113—H11I109.5
C65—Zr3—C5269.21 (9)H11H—C113—H11I109.5
C5—C1—C2—C33.6 (3)C52—C53—C54—C554.9 (3)
Zr1—C1—C2—C364.8 (2)Zr3—C53—C54—C5566.0 (2)
C5—C1—C2—Zr168.4 (2)C52—C53—C54—Zr370.9 (2)
C1—C2—C3—C45.1 (3)C53—C54—C55—C513.4 (3)
Zr1—C2—C3—C470.7 (2)Zr3—C54—C55—C5167.2 (2)
C1—C2—C3—Zr165.6 (2)C53—C54—C55—Zr363.8 (2)
C2—C3—C4—C54.7 (3)C52—C51—C55—C540.5 (4)
Zr1—C3—C4—C565.6 (2)Zr3—C51—C55—C5467.9 (2)
C2—C3—C4—Zr170.4 (2)C52—C51—C55—Zr367.4 (2)
C3—C4—C5—C12.5 (3)C60—C56—C57—C581.9 (3)
Zr1—C4—C5—C167.0 (2)Zr3—C56—C57—C5867.75 (19)
C3—C4—C5—Zr164.4 (2)C60—C56—C57—Zr369.68 (19)
C2—C1—C5—C40.7 (3)C56—C57—C58—C590.4 (3)
Zr1—C1—C5—C468.1 (2)Zr3—C57—C58—C5966.3 (2)
C2—C1—C5—Zr168.7 (2)C56—C57—C58—Zr366.69 (18)
C10—C6—C7—C83.0 (3)C57—C58—C59—C602.6 (3)
Zr1—C6—C7—C865.35 (19)Zr3—C58—C59—C6069.2 (2)
C10—C6—C7—Zr168.39 (18)C57—C58—C59—Zr366.6 (2)
C6—C7—C8—C92.1 (3)C58—C59—C60—C563.8 (3)
Zr1—C7—C8—C967.22 (19)Zr3—C59—C60—C5665.3 (2)
C6—C7—C8—Zr165.09 (19)C58—C59—C60—Zr369.1 (2)
C7—C8—C9—C100.4 (3)C57—C56—C60—C593.5 (3)
Zr1—C8—C9—C1068.36 (19)Zr3—C56—C60—C5965.6 (2)
C7—C8—C9—Zr168.7 (2)C57—C56—C60—Zr369.17 (18)
C8—C9—C10—C61.5 (3)C65—C61—C62—C635.2 (3)
Zr1—C9—C10—C666.8 (2)C66—C61—C62—C63142.3 (3)
C8—C9—C10—Zr168.37 (19)Zr3—C61—C62—C6368.98 (19)
C7—C6—C10—C92.8 (3)C65—C61—C62—Zr374.18 (16)
Zr1—C6—C10—C966.66 (19)C66—C61—C62—Zr373.3 (2)
C7—C6—C10—Zr169.49 (19)C61—C62—C63—C643.0 (3)
C15—C11—C12—C135.4 (3)Zr3—C62—C63—C6463.5 (2)
C16—C11—C12—C13142.9 (3)C61—C62—C63—Zr360.50 (17)
Zr1—C11—C12—C1369.05 (17)C62—C63—C64—C650.6 (3)
C15—C11—C12—Zr174.44 (16)Zr3—C63—C64—C6560.95 (19)
C16—C11—C12—Zr173.8 (2)C62—C63—C64—Zr360.38 (19)
C11—C12—C13—C143.4 (3)C63—C64—C65—C613.9 (3)
Zr1—C12—C13—C1464.32 (18)Zr3—C64—C65—C6161.37 (17)
C11—C12—C13—Zr160.92 (16)C63—C64—C65—Zr365.3 (2)
C12—C13—C14—C150.1 (3)C62—C61—C65—C645.6 (3)
Zr1—C13—C14—C1560.85 (17)C66—C61—C65—C64142.2 (3)
C12—C13—C14—Zr160.76 (17)Zr3—C61—C65—C6469.4 (2)
C13—C14—C15—C113.5 (3)C62—C61—C65—Zr374.98 (16)
Zr1—C14—C15—C1161.09 (16)C66—C61—C65—Zr372.8 (2)
C13—C14—C15—Zr164.62 (17)C62—C61—C66—C7139.4 (4)
C12—C11—C15—C145.5 (3)C65—C61—C66—C71178.7 (2)
C16—C11—C15—C14144.0 (2)Zr3—C61—C66—C71110.9 (2)
Zr1—C11—C15—C1469.13 (18)C62—C61—C66—C67173.9 (2)
C12—C11—C15—Zr174.59 (16)C65—C61—C66—C6744.2 (4)
C16—C11—C15—Zr174.8 (2)Zr3—C61—C66—C67114.6 (2)
C15—C11—C16—C1743.8 (4)C62—C61—C66—Zr371.5 (2)
C12—C11—C16—C17172.9 (2)C65—C61—C66—Zr370.4 (2)
Zr1—C11—C16—C17115.8 (2)C61—C66—C67—C68164.5 (3)
C15—C11—C16—C21178.4 (2)C71—C66—C67—C6857.4 (3)
C12—C11—C16—C2138.3 (4)Zr3—C66—C67—C6889.6 (3)
Zr1—C11—C16—C21109.6 (2)C61—C66—C67—C7276.2 (3)
C15—C11—C16—Zr172.1 (2)C71—C66—C67—C7262.0 (3)
C12—C11—C16—Zr171.3 (2)Zr3—C66—C67—C72151.0 (2)
C11—C16—C17—C18164.1 (3)C66—C67—C68—C6958.8 (3)
C21—C16—C17—C1857.3 (3)C72—C67—C68—C6960.4 (4)
Zr1—C16—C17—C1890.2 (3)C67—C68—C69—C7059.2 (4)
C11—C16—C17—C2276.6 (3)C67—C68—C69—C7360.5 (4)
C21—C16—C17—C2261.9 (3)C68—C69—C70—C7159.6 (4)
Zr1—C16—C17—C22150.59 (18)C73—C69—C70—C7160.1 (4)
C16—C17—C18—C1960.0 (3)C61—C66—C71—C70165.1 (2)
C22—C17—C18—C1959.0 (3)C67—C66—C71—C7057.2 (3)
C17—C18—C19—C2359.6 (4)Zr3—C66—C71—C7090.9 (3)
C17—C18—C19—C2060.3 (3)C61—C66—C71—C7476.0 (3)
C23—C19—C20—C2159.9 (3)C67—C66—C71—C7461.7 (3)
C18—C19—C20—C2160.4 (4)Zr3—C66—C71—C74150.2 (2)
C11—C16—C21—C20165.5 (2)C69—C70—C71—C6659.2 (3)
C17—C16—C21—C2056.9 (3)C69—C70—C71—C7459.7 (4)
Zr1—C16—C21—C2092.4 (3)C66—C67—C72—C7560.9 (4)
C11—C16—C21—C2476.0 (3)C68—C67—C72—C7559.9 (4)
C17—C16—C21—C2461.7 (3)C68—C69—C73—C7560.1 (4)
Zr1—C16—C21—C24149.0 (2)C70—C69—C73—C7559.5 (4)
C19—C20—C21—C1659.3 (3)C66—C71—C74—C7560.9 (4)
C19—C20—C21—C2459.7 (3)C70—C71—C74—C7559.1 (4)
C16—C17—C22—C2560.6 (3)C69—C73—C75—C7459.6 (4)
C18—C17—C22—C2560.2 (3)C69—C73—C75—C7260.1 (4)
C18—C19—C23—C2559.9 (4)C71—C74—C75—C7359.9 (4)
C20—C19—C23—C2559.1 (3)C71—C74—C75—C7260.1 (4)
C16—C21—C24—C2559.8 (3)C67—C72—C75—C7360.3 (4)
C20—C21—C24—C2560.3 (3)C67—C72—C75—C7460.1 (4)
C21—C24—C25—C2360.8 (3)C80—C76—C77—C783.1 (3)
C21—C24—C25—C2258.6 (3)Zr4—C76—C77—C7865.7 (2)
C19—C23—C25—C2459.9 (4)C80—C76—C77—Zr468.8 (2)
C19—C23—C25—C2260.0 (4)C76—C77—C78—C793.3 (3)
C17—C22—C25—C2459.2 (3)Zr4—C77—C78—C7969.4 (2)
C17—C22—C25—C2360.7 (3)C76—C77—C78—Zr466.1 (2)
C30—C26—C27—C283.0 (3)C77—C78—C79—C802.4 (3)
Zr2—C26—C27—C2865.75 (19)Zr4—C78—C79—C8067.0 (2)
C30—C26—C27—Zr268.7 (2)C77—C78—C79—Zr469.4 (2)
C26—C27—C28—C294.1 (3)C78—C79—C80—C760.5 (3)
Zr2—C27—C28—C2970.00 (19)Zr4—C79—C80—C7666.35 (19)
C26—C27—C28—Zr265.91 (19)C78—C79—C80—Zr465.88 (19)
C27—C28—C29—C303.7 (3)C77—C76—C80—C791.6 (3)
Zr2—C28—C29—C3066.1 (2)Zr4—C76—C80—C7967.0 (2)
C27—C28—C29—Zr269.80 (19)C77—C76—C80—Zr468.6 (2)
C28—C29—C30—C261.9 (3)C85—C81—C82—C833.6 (3)
Zr2—C29—C30—C2667.5 (2)Zr4—C81—C82—C8364.6 (2)
C28—C29—C30—Zr265.6 (2)C85—C81—C82—Zr468.1 (2)
C27—C26—C30—C290.7 (3)C81—C82—C83—C844.8 (3)
Zr2—C26—C30—C2968.6 (2)Zr4—C82—C83—C8470.89 (19)
C27—C26—C30—Zr269.24 (19)C81—C82—C83—Zr466.1 (2)
C35—C31—C32—C333.2 (4)C82—C83—C84—C854.2 (3)
Zr2—C31—C32—C3365.4 (3)Zr4—C83—C84—C8566.8 (2)
C35—C31—C32—Zr268.6 (2)C82—C83—C84—Zr470.98 (19)
C31—C32—C33—C341.6 (4)C83—C84—C85—C812.0 (3)
Zr2—C32—C33—C3467.2 (3)Zr4—C84—C85—C8167.0 (2)
C31—C32—C33—Zr265.7 (2)C83—C84—C85—Zr464.9 (2)
C32—C33—C34—C350.7 (4)C82—C81—C85—C841.0 (4)
Zr2—C33—C34—C3570.1 (2)Zr4—C81—C85—C8467.3 (2)
C32—C33—C34—Zr269.4 (3)C82—C81—C85—Zr468.2 (2)
C33—C34—C35—C312.7 (4)C90—C86—C87—C885.4 (3)
Zr2—C34—C35—C3166.9 (2)C91—C86—C87—C88142.9 (3)
C33—C34—C35—Zr269.6 (3)Zr4—C86—C87—C8870.01 (19)
C32—C31—C35—C343.7 (4)C90—C86—C87—Zr475.38 (16)
Zr2—C31—C35—C3465.8 (2)C91—C86—C87—Zr472.9 (2)
C32—C31—C35—Zr269.4 (2)C86—C87—C88—C893.7 (3)
C41—C36—C37—C38143.3 (2)Zr4—C87—C88—C8965.40 (19)
C40—C36—C37—C385.1 (3)C86—C87—C88—Zr461.68 (16)
Zr2—C36—C37—C3868.67 (19)C87—C88—C89—C900.5 (3)
C41—C36—C37—Zr274.6 (2)Zr4—C88—C89—C9060.19 (18)
C40—C36—C37—Zr273.81 (16)C87—C88—C89—Zr460.69 (18)
C36—C37—C38—C393.0 (3)C88—C89—C90—C862.9 (3)
Zr2—C37—C38—C3963.50 (19)Zr4—C89—C90—C8660.38 (16)
C36—C37—C38—Zr260.52 (17)C88—C89—C90—Zr463.30 (19)
C37—C38—C39—C400.5 (3)C87—C86—C90—C895.0 (3)
Zr2—C38—C39—C4061.15 (18)C91—C86—C90—C89142.7 (3)
C37—C38—C39—Zr260.66 (18)Zr4—C86—C90—C8969.21 (19)
C38—C39—C40—C363.8 (3)C87—C86—C90—Zr474.26 (16)
Zr2—C39—C40—C3661.64 (17)C91—C86—C90—Zr473.5 (2)
C38—C39—C40—Zr265.41 (19)C90—C86—C91—C96171.3 (2)
C37—C36—C40—C395.4 (3)C87—C86—C91—C9646.2 (4)
C41—C36—C40—C39143.7 (2)Zr4—C86—C91—C96116.8 (2)
Zr2—C36—C40—C3969.33 (18)C90—C86—C91—C9237.3 (4)
C37—C36—C40—Zr274.77 (17)C87—C86—C91—C92179.8 (2)
C41—C36—C40—Zr274.4 (2)Zr4—C86—C91—C92109.2 (2)
C37—C36—C41—C4639.3 (4)C90—C86—C91—Zr471.9 (2)
C40—C36—C41—C46177.4 (2)C87—C86—C91—Zr470.6 (2)
Zr2—C36—C41—C46111.5 (2)C86—C91—C92—C93166.3 (3)
C37—C36—C41—C42173.9 (2)C96—C91—C92—C9356.8 (3)
C40—C36—C41—C4242.8 (3)Zr4—C91—C92—C9392.6 (3)
Zr2—C36—C41—C42113.9 (2)C86—C91—C92—C9775.3 (3)
C37—C36—C41—Zr272.2 (2)C96—C91—C92—C9761.6 (3)
C40—C36—C41—Zr271.2 (2)Zr4—C91—C92—C97149.0 (2)
C36—C41—C42—C43164.6 (2)C91—C92—C93—C9459.1 (3)
C46—C41—C42—C4357.1 (3)C97—C92—C93—C9459.6 (4)
Zr2—C41—C42—C4391.2 (3)C92—C93—C94—C9559.8 (3)
C36—C41—C42—C4776.3 (3)C92—C93—C94—C9860.0 (4)
C46—C41—C42—C4762.0 (3)C93—C94—C95—C9659.5 (4)
Zr2—C41—C42—C47149.7 (2)C98—C94—C95—C9660.2 (4)
C41—C42—C43—C4459.4 (3)C94—C95—C96—C9159.2 (4)
C47—C42—C43—C4459.9 (3)C94—C95—C96—C9959.8 (4)
C42—C43—C44—C4860.1 (3)C86—C91—C96—C95164.8 (3)
C42—C43—C44—C4560.1 (4)C92—C91—C96—C9557.3 (3)
C48—C44—C45—C4660.4 (3)Zr4—C91—C96—C9589.9 (3)
C43—C44—C45—C4660.2 (3)C86—C91—C96—C9975.9 (3)
C36—C41—C46—C45165.6 (2)C92—C91—C96—C9962.0 (3)
C42—C41—C46—C4556.9 (3)Zr4—C91—C96—C99150.8 (2)
Zr2—C41—C46—C4592.1 (3)C91—C92—C97—C10060.0 (4)
C36—C41—C46—C4975.6 (3)C93—C92—C97—C10059.6 (4)
C42—C41—C46—C4961.9 (3)C95—C94—C98—C10059.8 (5)
Zr2—C41—C46—C49149.14 (18)C93—C94—C98—C10059.4 (4)
C44—C45—C46—C4159.1 (3)C95—C96—C99—C10059.9 (4)
C44—C45—C46—C4959.7 (3)C91—C96—C99—C10060.8 (4)
C43—C42—C47—C5060.4 (3)C94—C98—C100—C9760.1 (4)
C41—C42—C47—C5060.3 (3)C94—C98—C100—C9960.0 (4)
C43—C44—C48—C5059.3 (3)C92—C97—C100—C9860.8 (4)
C45—C44—C48—C5060.3 (4)C92—C97—C100—C9959.3 (3)
C41—C46—C49—C5060.3 (3)C96—C99—C100—C9860.5 (4)
C45—C46—C49—C5059.9 (3)C96—C99—C100—C9759.8 (4)
C44—C48—C50—C4759.3 (3)C106—C101—C102—C1036.1 (14)
C44—C48—C50—C4960.5 (3)C107—C101—C102—C103177.2 (13)
C42—C47—C50—C4860.4 (3)C101—C102—C103—C1046.5 (15)
C42—C47—C50—C4959.2 (3)C102—C103—C104—C1052.5 (17)
C46—C49—C50—C4860.6 (3)C103—C104—C105—C1062.4 (18)
C46—C49—C50—C4759.2 (4)C104—C105—C106—C1012.8 (17)
C55—C51—C52—C532.5 (4)C107—C101—C106—C105178.5 (13)
Zr3—C51—C52—C5365.5 (2)C102—C101—C106—C1051.4 (16)
C55—C51—C52—Zr368.0 (2)C108—C109—C110—C11186.9 (18)
C51—C52—C53—C544.6 (3)C109—C110—C111—C112165.7 (13)
Zr3—C52—C53—C5472.0 (2)C110—C111—C112—C113178.6 (14)
C51—C52—C53—Zr367.4 (2)
 

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