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The title compound, [Zr(C5H5)2Cl(C20H24N)], is the second example of an enamido zirconocene to be crystallographically characterized. The geometry about nitro­gen is planar, but the orientation of the aryl and vinyl substituents indicates that the nitro­gen lone pair is not conjugated with their π-systems. These features are attributed to the steric bulk of the complex.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806011007/ya6282sup1.cif
Contains datablocks AK72Zr, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806011007/ya6282Isup2.hkl
Contains datablock I

CCDC reference: 608540

Key indicators

  • Single-crystal X-ray study
  • T = 161 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.039
  • wR factor = 0.039
  • Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 24.70 Deg.
Author Response: The structure was integrated to 0.850 angstroms, which was standard proceedure in our lab at the time the data was collected.

Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5880 PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6]..... 24.70 Deg. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.54 Ratio
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 24.70 From the CIF: _reflns_number_total 4287 Count of symmetry unique reflns 2524 Completeness (_total/calc) 169.85% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1763 Fraction of Friedel pairs measured 0.698 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1998); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: TEXSAN.

Chloro[N-(2,6-diisopropylphenyl)-N-(1- phenylvinyl)amide]bis(η5-cyclopentadienyl)zirconium top
Crystal data top
[ZrCl(C5H5)2(C20H24N)]F(000) = 1112
Mr = 535.28Dx = 1.366 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.7107 Å
Hall symbol: P 2ac 2abCell parameters from 2777 reflections
a = 9.5134 (8) Åθ = 2.4–22.6°
b = 14.718 (1) ŵ = 0.54 mm1
c = 18.591 (2) ÅT = 161 K
V = 2603.2 (4) Å3Column, yellow
Z = 40.20 × 0.10 × 0.08 mm
Data collection top
Bruker SMART 1000
diffractometer
3249 reflections with I > 3σ(I)
ω scansRint = 0.055
Absorption correction: multi-scan
(Blessing, 1995)
θmax = 24.7°
Tmin = 0.870, Tmax = 0.958h = 011
11464 measured reflectionsk = 017
4287 independent reflectionsl = 2121
Refinement top
Refinement on F w = 1/[σ2(Fo) + 0.00022|Fo|2]
R[F2 > 2σ(F2)] = 0.039(Δ/σ)max = 0.001
wR(F2) = 0.039Δρmax = 0.46 e Å3
S = 1.09Δρmin = 0.68 e Å3
3249 reflectionsAbsolute structure: Flack (1983), 1807 Friedel pairs
298 parametersAbsolute structure parameter: 0.06 (5)
H-atom parameters constrained
Special details top

Refinement. Refinement using reflections with F2 > 3.0 σ(F2). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zr10.37674 (5)0.59853 (3)0.06610 (3)0.0138 (1)
Cl10.2811 (1)0.69364 (9)0.03190 (7)0.0237 (4)
N10.1950 (4)0.5168 (3)0.0870 (2)0.015 (1)
C10.4485 (6)0.4799 (4)0.0263 (3)0.034 (2)
C20.4955 (6)0.4489 (4)0.0410 (3)0.031 (2)
C30.6001 (5)0.5085 (4)0.0659 (3)0.029 (2)
C40.6185 (6)0.5760 (3)0.0123 (3)0.028 (2)
C50.5272 (6)0.5577 (4)0.0436 (3)0.029 (2)
C60.3241 (6)0.6577 (4)0.1911 (3)0.023 (2)
C70.4658 (6)0.6313 (4)0.1908 (3)0.027 (2)
C80.5391 (6)0.6921 (4)0.1452 (3)0.026 (2)
C90.4409 (7)0.7531 (4)0.1164 (3)0.030 (2)
C100.3072 (7)0.7309 (4)0.1457 (3)0.030 (2)
C110.0655 (5)0.5562 (4)0.1128 (3)0.017 (1)
C120.0223 (6)0.6369 (4)0.0880 (3)0.028 (2)
C130.0233 (5)0.5120 (4)0.1684 (3)0.019 (2)
C140.0918 (5)0.4291 (4)0.1584 (3)0.023 (2)
C150.1835 (5)0.3953 (4)0.2103 (3)0.027 (2)
C160.2089 (6)0.4425 (4)0.2730 (3)0.031 (2)
C170.1417 (6)0.5242 (4)0.2848 (3)0.031 (2)
C180.0509 (6)0.5591 (4)0.2327 (3)0.026 (2)
C190.1845 (5)0.4183 (3)0.0791 (3)0.018 (2)
C200.2222 (5)0.3605 (3)0.1366 (3)0.018 (2)
C210.2079 (6)0.2677 (4)0.1264 (3)0.027 (2)
C220.1538 (6)0.2328 (3)0.0632 (4)0.034 (2)
C230.1153 (7)0.2895 (4)0.0085 (3)0.031 (2)
C240.1314 (6)0.3834 (3)0.0146 (3)0.020 (1)
C250.2767 (5)0.3956 (4)0.2082 (3)0.025 (2)
C260.4312 (6)0.3697 (4)0.2206 (3)0.033 (2)
C270.1871 (6)0.3608 (4)0.2717 (3)0.032 (2)
C280.0853 (5)0.4441 (4)0.0473 (3)0.027 (2)
C290.1236 (8)0.4068 (4)0.1217 (3)0.044 (2)
C300.0732 (6)0.4621 (4)0.0456 (3)0.041 (2)
H10.37630.45340.05480.0395*
H20.46220.39640.06540.0363*
H30.64890.50430.11030.0336*
H40.68280.62520.01450.0336*
H50.51890.59200.08660.0361*
H60.25160.62970.21830.0279*
H70.50550.58150.21620.0317*
H80.63740.69190.13590.0327*
H90.46040.80080.08330.0350*
H100.22130.76120.13570.0364*
H110.06200.66330.10580.0329*
H120.07570.66790.05240.0329*
H130.07600.39500.11580.0281*
H140.22960.33900.20250.0330*
H150.27220.41920.30800.0369*
H160.15670.55680.32820.0330*
H170.00620.61610.24090.0316*
H180.23570.22720.16350.0321*
H190.14330.16900.05770.0408*
H200.07640.26470.03450.0361*
H210.27060.45980.20770.0301*
H220.46150.39300.26560.0394*
H230.48720.39450.18320.0394*
H240.44010.30530.22070.0394*
H250.19050.29620.27310.0384*
H260.09250.37990.26570.0384*
H270.22310.38450.31550.0384*
H280.13140.50080.04200.0335*
H290.22240.39830.12440.0532*
H300.09440.44840.15760.0532*
H310.07760.35010.12880.0532*
H320.12270.40670.05270.0485*
H330.09750.50370.08260.0485*
H340.09850.48710.00020.0485*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zr10.0151 (2)0.0141 (2)0.0122 (2)0.0000 (3)0.0006 (2)0.0002 (2)
Cl10.0273 (8)0.0242 (8)0.0196 (7)0.0030 (7)0.0016 (6)0.0074 (6)
N10.016 (2)0.015 (3)0.016 (3)0.002 (2)0.001 (2)0.003 (2)
C10.026 (3)0.040 (4)0.037 (4)0.005 (3)0.005 (3)0.022 (3)
C20.032 (4)0.025 (3)0.036 (4)0.008 (3)0.016 (3)0.001 (3)
C30.022 (3)0.034 (3)0.030 (3)0.013 (3)0.003 (3)0.004 (3)
C40.021 (3)0.025 (4)0.038 (3)0.003 (3)0.010 (3)0.001 (2)
C50.029 (3)0.035 (4)0.024 (4)0.007 (3)0.014 (3)0.002 (3)
C60.026 (3)0.030 (4)0.013 (3)0.009 (3)0.004 (2)0.008 (3)
C70.035 (4)0.037 (4)0.009 (3)0.006 (3)0.002 (3)0.004 (2)
C80.028 (3)0.037 (4)0.014 (3)0.014 (3)0.002 (3)0.007 (3)
C90.057 (4)0.019 (3)0.015 (3)0.011 (3)0.006 (3)0.007 (3)
C100.045 (4)0.018 (3)0.027 (4)0.006 (3)0.003 (3)0.010 (3)
C110.020 (3)0.015 (3)0.017 (3)0.001 (2)0.001 (2)0.003 (3)
C120.020 (3)0.034 (4)0.031 (4)0.006 (3)0.006 (2)0.016 (3)
C130.015 (3)0.019 (3)0.023 (3)0.004 (2)0.001 (2)0.004 (2)
C140.020 (3)0.030 (4)0.021 (3)0.001 (2)0.003 (2)0.004 (2)
C150.019 (3)0.026 (3)0.036 (3)0.003 (3)0.001 (3)0.003 (3)
C160.017 (3)0.037 (4)0.039 (4)0.005 (3)0.008 (3)0.017 (3)
C170.032 (4)0.041 (4)0.022 (3)0.012 (3)0.006 (3)0.004 (3)
C180.026 (3)0.024 (3)0.029 (4)0.002 (3)0.005 (3)0.001 (3)
C190.011 (2)0.017 (3)0.025 (3)0.001 (2)0.001 (2)0.003 (2)
C200.014 (3)0.019 (3)0.023 (3)0.003 (2)0.003 (2)0.001 (2)
C210.018 (3)0.025 (4)0.037 (4)0.000 (3)0.005 (3)0.010 (3)
C220.037 (4)0.016 (3)0.050 (4)0.003 (2)0.007 (4)0.003 (3)
C230.025 (3)0.029 (3)0.038 (4)0.005 (3)0.011 (3)0.013 (3)
C240.016 (3)0.020 (3)0.025 (3)0.002 (3)0.002 (3)0.003 (2)
C250.027 (3)0.023 (3)0.026 (3)0.008 (3)0.006 (2)0.006 (3)
C260.026 (3)0.044 (4)0.029 (4)0.003 (3)0.005 (3)0.017 (3)
C270.023 (3)0.046 (4)0.027 (4)0.008 (3)0.003 (3)0.012 (3)
C280.029 (4)0.031 (3)0.021 (4)0.006 (3)0.005 (2)0.003 (2)
C290.060 (4)0.051 (4)0.021 (3)0.008 (5)0.004 (3)0.011 (3)
C300.038 (4)0.053 (4)0.032 (4)0.004 (3)0.017 (3)0.014 (3)
Geometric parameters (Å, º) top
Zr1—Cl12.471 (1)C24—C281.520 (7)
Zr1—N12.141 (4)C25—C261.536 (7)
Zr1—C12.542 (5)C25—C271.544 (8)
Zr1—C22.518 (5)C28—C291.532 (8)
Zr1—C32.504 (5)C28—C301.531 (8)
Zr1—C42.530 (6)C1—H10.951
Zr1—C52.563 (5)C2—H20.951
Zr1—C62.531 (5)C3—H30.950
Zr1—C72.514 (5)C4—H40.949
Zr1—C82.539 (5)C5—H50.950
Zr1—C92.534 (6)C6—H60.950
Zr1—C102.534 (5)C7—H70.951
N1—C111.443 (6)C8—H80.951
N1—C191.461 (6)C9—H90.951
C1—C21.404 (8)C10—H100.949
C1—C51.405 (8)C12—H110.951
C2—C31.405 (8)C12—H120.951
C3—C41.418 (7)C14—H130.950
C4—C51.382 (8)C15—H140.948
C6—C71.403 (8)C16—H150.950
C6—C101.378 (8)C17—H160.951
C7—C81.415 (8)C18—H170.953
C8—C91.402 (8)C21—H180.949
C9—C101.422 (8)C22—H190.951
C11—C121.340 (7)C23—H200.953
C11—C131.485 (7)C25—H210.948
C13—C141.395 (7)C26—H220.949
C13—C181.407 (7)C26—H230.949
C14—C151.393 (7)C26—H240.951
C15—C161.379 (8)C27—H250.952
C16—C171.380 (8)C27—H260.949
C17—C181.395 (8)C27—H270.950
C19—C201.412 (7)C28—H280.949
C19—C241.400 (7)C29—H290.950
C20—C211.386 (7)C29—H300.948
C20—C251.518 (7)C29—H310.952
C21—C221.382 (8)C30—H320.951
C22—C231.366 (8)C30—H330.950
C23—C241.395 (7)C30—H340.951
Cl1—Zr1—N198.9 (1)C14—C13—C18117.1 (5)
Cl1—Zr1—C189.4 (2)C13—C14—C15120.9 (5)
Cl1—Zr1—C2121.6 (1)C14—C15—C16121.0 (6)
Cl1—Zr1—C3127.6 (1)C15—C16—C17119.5 (5)
Cl1—Zr1—C496.7 (1)C16—C17—C18119.9 (5)
Cl1—Zr1—C575.6 (1)C13—C18—C17121.6 (5)
Cl1—Zr1—C6114.1 (1)N1—C19—C20120.3 (4)
Cl1—Zr1—C7134.0 (1)N1—C19—C24118.3 (4)
Cl1—Zr1—C8110.1 (1)C20—C19—C24121.3 (4)
Cl1—Zr1—C981.5 (1)C19—C20—C21117.7 (5)
Cl1—Zr1—C1084.2 (1)C19—C20—C25123.1 (5)
N1—Zr1—C187.3 (2)C21—C20—C25119.3 (5)
N1—Zr1—C284.5 (2)C20—C21—C22121.3 (5)
N1—Zr1—C3112.8 (2)C21—C22—C23120.4 (5)
N1—Zr1—C4137.1 (2)C22—C23—C24121.0 (5)
N1—Zr1—C5117.6 (2)C19—C24—C23118.2 (5)
N1—Zr1—C682.4 (2)C19—C24—C28122.5 (4)
N1—Zr1—C7102.3 (2)C23—C24—C28119.3 (5)
N1—Zr1—C8133.7 (2)C20—C25—C26112.0 (5)
N1—Zr1—C9129.2 (2)C20—C25—C27111.7 (5)
N1—Zr1—C1096.6 (2)C26—C25—C27109.3 (4)
C1—Zr1—C232.2 (2)C24—C28—C29113.8 (5)
C1—Zr1—C353.7 (2)C24—C28—C30111.7 (5)
C1—Zr1—C453.1 (2)C29—C28—C30108.4 (5)
C1—Zr1—C531.9 (2)Zr1—C1—H1117.729
C1—Zr1—C6155.4 (2)C2—C1—H1126.355
C1—Zr1—C7131.6 (2)C5—C1—H1126.235
C1—Zr1—C8126.9 (2)Zr1—C2—H2118.269
C1—Zr1—C9143.2 (2)C1—C2—H2125.627
C1—Zr1—C10172.9 (2)C3—C2—H2125.955
C2—Zr1—C332.5 (2)Zr1—C3—H3116.567
C2—Zr1—C453.5 (2)C2—C3—H3126.266
C2—Zr1—C552.9 (2)C4—C3—H3126.628
C2—Zr1—C6124.0 (2)Zr1—C4—H4117.971
C2—Zr1—C7100.8 (2)C3—C4—H4125.708
C2—Zr1—C8108.0 (2)C5—C4—H4126.017
C2—Zr1—C9138.2 (2)Zr1—C5—H5119.917
C2—Zr1—C10153.8 (2)C1—C5—H5125.645
C3—Zr1—C432.7 (2)C4—C5—H5125.584
C3—Zr1—C553.2 (2)Zr1—C6—H6118.884
C3—Zr1—C6110.6 (2)C7—C6—H6125.432
C3—Zr1—C779.5 (2)C10—C6—H6125.510
C3—Zr1—C876.8 (2)Zr1—C7—H7116.381
C3—Zr1—C9105.7 (2)C6—C7—H7126.383
C3—Zr1—C10129.0 (2)C8—C7—H7126.129
C4—Zr1—C531.5 (2)Zr1—C8—H8119.384
C4—Zr1—C6126.0 (2)C7—C8—H8126.273
C4—Zr1—C794.8 (2)C9—C8—H8125.958
C4—Zr1—C875.3 (2)Zr1—C9—H9118.070
C4—Zr1—C992.5 (2)C8—C9—H9126.119
C4—Zr1—C10124.7 (2)C10—C9—H9126.243
C5—Zr1—C6157.1 (2)Zr1—C10—H10118.161
C5—Zr1—C7126.2 (2)C6—C10—H10126.023
C5—Zr1—C8104.4 (2)C9—C10—H10125.964
C5—Zr1—C9111.7 (2)C11—C12—H11120.110
C5—Zr1—C10142.2 (2)C11—C12—H12120.074
C6—Zr1—C732.3 (2)H11—C12—H12119.816
C6—Zr1—C853.3 (2)C13—C14—H13119.884
C6—Zr1—C953.1 (2)C15—C14—H13119.217
C6—Zr1—C1031.6 (2)C14—C15—H14119.724
C7—Zr1—C832.5 (2)C16—C15—H14119.268
C7—Zr1—C953.6 (2)C15—C16—H15120.555
C7—Zr1—C1053.3 (2)C17—C16—H15119.971
C8—Zr1—C932.1 (2)C16—C17—H16120.310
C8—Zr1—C1053.4 (2)C18—C17—H16119.836
C9—Zr1—C1032.6 (2)C13—C18—H17119.031
Zr1—N1—C11121.6 (3)C17—C18—H17119.328
Zr1—N1—C19126.5 (3)C20—C21—H18119.505
C11—N1—C19111.9 (4)C22—C21—H18119.168
Zr1—C1—C272.9 (3)C21—C22—H19119.886
Zr1—C1—C574.9 (3)C23—C22—H19119.715
C2)—C1—C5107.4 (5)C22—C23—H20119.589
Zr1—C2—C174.8 (3)C24—C23—H20119.390
Zr1—C2—C373.2 (3)C20—C25—H21108.043
C1—C2—C3108.4 (5)C26—C25—H21107.889
Zr1—C3—C274.3 (3)C27—C25—H21107.743
Zr1—C3—C474.6 (3)C25—C26—H22109.522
C2—C3—C4107.1 (5)C25—C26—H23109.406
Zr1—C4—C372.7 (3)C25—C26—H24109.436
Zr1—C4—C575.6 (3)H22—C26—H23109.628
C3—C4—C5108.3 (5)H22—C26—H24109.394
Zr1—C5—C173.2 (3)H23—C26—H24109.441
Zr1—C5—C472.9 (3)C25—C27—H25109.505
C1—C5—C4108.8 (5)C25—C27—H26109.540
Zr1—C6—C773.2 (3)C25—C27—H27109.555
Zr1—C6—C1074.3 (3)H25—C27—H26109.384
C7—C6—C10109.1 (5)H25—C27—H27109.315
Zr1—C7—C674.5 (3)H26—C27—H27109.528
Zr1—C7—C874.7 (3)C24—C28—H28107.761
C6—C7—C8107.5 (5)C29—C28—H28107.412
Zr1—C8—C772.8 (3)C30—C28—H28107.466
Zr1—C8—C973.8 (3)C28—C29—H29109.374
C7—C8—C9107.8 (5)C28—C29—H30109.583
Zr1—C9—C874.2 (3)C28—C29—H31109.335
Zr1—C9—C1073.7 (3)H29—C29—H30109.676
C8—C9—C10107.6 (5)H29—C29—H31109.366
Zr1—C10—C674.1 (3)H30—C29—H31109.492
Zr1—C10—C973.7 (3)C28—C30—H32109.564
C6—C10—C9108.0 (5)C28—C30—H33109.678
N1—C11—C12120.2 (5)C28—C30—H34109.498
N1—C11—C13122.8 (5)H32—C30—H33109.376
C12—C11—C13117.0 (5)H32—C30—H34109.292
C11—C13—C14123.8 (5)H33—C30—H34109.418
C11—C13—C18118.8 (5)
Zr1—N1—C11—C1238.4 (6)C3—Zr1—C6—C10132.3 (4)
Zr1—N1—C11—C13139.9 (4)C3—Zr1—C7—C6164.5 (4)
Zr1—N1—C19—C2087.5 (5)C3—Zr1—C7—C882.0 (4)
Zr1—N1—C19—C2494.9 (5)C3—Zr1—C8—C791.0 (4)
Zr1—C1—C2—C366.1 (4)C3—Zr1—C8—C9153.9 (4)
Zr1—C1—C5—C464.8 (4)C3—Zr1—C9—C826.4 (4)
Zr1—C2—C1—C567.5 (4)C3—Zr1—C9—C10140.7 (3)
Zr1—C2—C3—C468.0 (4)C3—Zr1—C10—C663.0 (4)
Zr1—C3—C2—C167.1 (4)C3—Zr1—C10—C951.7 (4)
Zr1—C3—C4—C567.8 (4)C3—C2—Zr1—C438.2 (3)
Zr1—C4—C3—C267.8 (4)C3—C2—Zr1—C577.8 (4)
Zr1—C4—C5—C164.9 (4)C3—C2—Zr1—C674.3 (4)
Zr1—C5—C1—C266.2 (4)C3—C2—Zr1—C749.8 (4)
Zr1—C5—C4—C365.9 (4)C3—C2—Zr1—C817.0 (4)
Zr1—C6—C7—C868.0 (4)C3—C2—Zr1—C93.6 (5)
Zr1—C6—C10—C966.5 (4)C3—C2—Zr1—C1057.4 (6)
Zr1—C7—C6—C1066.3 (4)C3—C2—C1—C51.4 (6)
Zr1—C7—C8—C966.0 (4)C3—C4—Zr1—C5114.8 (5)
Zr1—C8—C7—C667.9 (4)C3—C4—Zr1—C670.9 (4)
Zr1—C8—C9—C1066.7 (4)C3—C4—Zr1—C762.0 (3)
Zr1—C9—C8—C765.3 (4)C3—C4—Zr1—C888.3 (3)
Zr1—C9—C10—C666.7 (4)C3—C4—Zr1—C9115.7 (3)
Zr1—C10—C6—C765.5 (4)C3—C4—Zr1—C10109.8 (3)
Zr1—C10—C9—C867.0 (4)C4—Zr1—N1—C11173.4 (3)
Cl1—Zr1—N1—C1163.3 (4)C4—Zr1—N1—C197.9 (5)
Cl1—Zr1—N1—C19117.9 (4)C4—Zr1—C1—C535.8 (3)
Cl1—Zr1—C1—C2177.1 (3)C4—Zr1—C6—C716.8 (4)
Cl1—Zr1—C1—C563.1 (3)C4—Zr1—C6—C1099.2 (4)
Cl1—Zr1—C2—C13.4 (4)C4—Zr1—C7—C6166.4 (3)
Cl1—Zr1—C2—C3111.7 (3)C4—Zr1—C7—C852.9 (4)
Cl1—Zr1—C3—C291.2 (4)C4—Zr1—C8—C7124.7 (4)
Cl1—Zr1—C3—C422.0 (4)C4—Zr1—C8—C9120.2 (3)
Cl1—Zr1—C4—C3162.6 (3)C4—Zr1—C9—C856.8 (3)
Cl1—Zr1—C4—C547.8 (3)C4—Zr1—C9—C10171.1 (4)
Cl1—Zr1—C5—C1113.0 (4)C4—Zr1—C10—C6103.9 (4)
Cl1—Zr1—C5—C4130.6 (3)C4—Zr1—C10—C910.9 (4)
Cl1—Zr1—C6—C7135.8 (3)C4—C3—Zr1—C536.3 (3)
Cl1—Zr1—C6—C1019.7 (4)C4—C3—Zr1—C6125.2 (3)
Cl1—Zr1—C7—C662.3 (4)C4—C3—Zr1—C7116.5 (3)
Cl1—Zr1—C7—C851.2 (4)C4—C3—Zr1—C883.3 (3)
Cl1—Zr1—C8—C7143.3 (3)C4—C3—Zr1—C969.3 (3)
Cl1—Zr1—C8—C928.3 (3)C4—C3—Zr1—C1095.4 (4)
Cl1—Zr1—C9—C8153.2 (3)C4—C5—Zr1—C612.0 (7)
Cl1—Zr1—C9—C1092.5 (3)C4—C5—Zr1—C73.9 (4)
Cl1—Zr1—C10—C6162.0 (4)C4—C5—Zr1—C823.1 (4)
Cl1—Zr1—C10—C983.3 (3)C4—C5—Zr1—C956.0 (4)
N1—Zr1—C1—C284.0 (3)C4—C5—Zr1—C1070.7 (4)
N1—Zr1—C1—C5162.0 (4)C5—Zr1—N1—C11141.7 (3)
N1—Zr1—C2—C193.7 (4)C5—Zr1—N1—C1939.5 (4)
N1—Zr1—C2—C3151.2 (4)C5—Zr1—C6—C724.5 (7)
N1—Zr1—C3—C231.3 (4)C5—Zr1—C6—C1091.6 (6)
N1—Zr1—C3—C4144.5 (3)C5—Zr1—C7—C6168.5 (3)
N1—Zr1—C4—C351.8 (4)C5—Zr1—C7—C855.0 (4)
N1—Zr1—C4—C563.0 (4)C5—Zr1—C8—C7137.0 (3)
N1—Zr1—C5—C120.4 (4)C5—Zr1—C8—C9108.0 (3)
N1—Zr1—C5—C4136.8 (3)C5—Zr1—C9—C882.5 (3)
N1—Zr1—C6—C7127.9 (4)C5—Zr1—C9—C10163.3 (3)
N1—Zr1—C6—C10116.1 (4)C5—Zr1—C10—C6140.7 (3)
N1—Zr1—C7—C653.2 (4)C5—Zr1—C10—C925.9 (5)
N1—Zr1—C7—C8166.7 (3)C5—C1—Zr1—C6132.9 (4)
N1—Zr1—C8—C718.1 (5)C5—C1—Zr1—C793.9 (4)
N1—Zr1—C8—C997.0 (4)C5—C1—Zr1—C851.9 (4)
N1—Zr1—C9—C8112.2 (3)C5—C1—Zr1—C911.8 (6)
N1—Zr1—C9—C102.1 (4)C5—C4—Zr1—C6174.3 (3)
N1—Zr1—C10—C663.6 (4)C5—C4—Zr1—C7176.8 (3)
N1—Zr1—C10—C9178.4 (3)C5—C4—Zr1—C8156.9 (4)
N1—C11—C13—C1464.8 (7)C5—C4—Zr1—C9129.5 (3)
N1—C11—C13—C18120.9 (5)C5—C4—Zr1—C10135.4 (3)
N1—C19—C20—C21179.0 (4)C6—Zr1—N1—C1150.0 (4)
N1—C19—C20—C250.8 (7)C6—Zr1—N1—C19128.7 (4)
N1—C19—C24—C23177.1 (5)C6—Zr1—C7—C8113.5 (5)
N1—C19—C24—C280.3 (7)C6—Zr1—C8—C737.7 (3)
C1—Zr1—N1—C11152.3 (4)C6—Zr1—C8—C977.3 (4)
C1—Zr1—N1—C1928.9 (4)C6—Zr1—C9—C877.8 (3)
C1—Zr1—C2—C3115.1 (5)C6—Zr1—C9—C1036.5 (3)
C1—Zr1—C3—C236.8 (3)C6—Zr1—C10—C9114.7 (5)
C1—Zr1—C3—C476.4 (3)C6—C7—Zr1—C8113.5 (5)
C1—Zr1—C4—C378.4 (3)C6—C7—Zr1—C976.8 (4)
C1—Zr1—C4—C536.4 (3)C6—C7—Zr1—C1035.9 (3)
C1—Zr1—C5—C4116.4 (5)C6—C7—C8—C91.9 (6)
C1—Zr1—C6—C761.8 (6)C6—C10—Zr1—C736.8 (3)
C1—Zr1—C6—C10177.8 (5)C6—C10—Zr1—C877.6 (4)
C1—Zr1—C7—C6150.7 (3)C6—C10—Zr1—C9114.7 (5)
C1—Zr1—C7—C895.8 (4)C6—C10—C9—C80.2 (7)
C1—Zr1—C8—C7111.5 (4)C7—Zr1—N1—C1175.6 (4)
C1—Zr1—C8—C9133.5 (3)C7—Zr1—N1—C19103.2 (4)
C1—Zr1—C9—C875.8 (4)C7—Zr1—C6—C10116.0 (5)
C1—Zr1—C9—C10170.0 (4)C7—Zr1—C8—C9115.0 (5)
C1—C2—Zr1—C3115.1 (5)C7—Zr1—C9—C837.3 (3)
C1—C2—Zr1—C476.9 (4)C7—Zr1—C9—C1077.0 (4)
C1—C2—Zr1—C537.3 (3)C7—Zr1—C10—C978.0 (4)
C1—C2—Zr1—C6170.6 (3)C7—C6—Zr1—C838.0 (3)
C1—C2—Zr1—C7164.8 (4)C7—C6—Zr1—C978.3 (4)
C1—C2—Zr1—C8132.0 (4)C7—C6—Zr1—C10116.0 (5)
C1—C2—Zr1—C9118.7 (4)C7—C6—C10—C90.9 (7)
C1—C2—Zr1—C10172.4 (5)C7—C8—Zr1—C9115.0 (5)
C1—C2—C3—C40.9 (6)C7—C8—Zr1—C1077.3 (4)
C1—C5—Zr1—C237.6 (3)C7—C8—C9—C101.3 (6)
C1—C5—Zr1—C378.6 (4)C8—Zr1—N1—C1165.8 (4)
C1—C5—Zr1—C4116.4 (5)C8—Zr1—N1—C19113.0 (4)
C1—C5—Zr1—C6128.4 (5)C8—Zr1—C6—C1078.1 (4)
C1—C5—Zr1—C7112.4 (4)C8—Zr1—C9—C10114.3 (5)
C1—C5—Zr1—C8139.5 (4)C8—Zr1—C10—C937.1 (3)
C1—C5—Zr1—C9172.4 (4)C8—C7—Zr1—C936.7 (3)
C1—C5—Zr1—C10172.9 (4)C8—C7—Zr1—C1077.6 (4)
C1—C5—C4—C30.9 (6)C8—C7—C6—C101.8 (7)
C2—Zr1—N1—C11175.5 (4)C8—C9—Zr1—C10114.3 (5)
C2—Zr1—N1—C193.3 (4)C9—Zr1—N1—C1122.9 (4)
C2—Zr1—C1—C5114.0 (5)C9—Zr1—N1—C19155.8 (4)
C2—Zr1—C3—C4113.2 (5)C9—Zr1—C6—C1037.7 (4)
C2—Zr1—C4—C337.9 (3)C9—C8—Zr1—C1037.7 (3)
C2—Zr1—C4—C576.9 (4)C10—Zr1—N1—C1121.8 (4)
C2—Zr1—C5—C478.8 (4)C10—Zr1—N1—C19157.0 (4)
C2—Zr1—C6—C749.8 (4)C11—N1—C19—C2091.3 (5)
C2—Zr1—C6—C10165.8 (4)C11—N1—C19—C2486.3 (5)
C2—Zr1—C7—C6139.9 (3)C11—C13—C14—C15174.3 (5)
C2—Zr1—C7—C8106.6 (4)C11—C13—C18—C17175.3 (5)
C2—Zr1—C8—C781.8 (4)C12—C11—N1—C19142.7 (5)
C2—Zr1—C8—C9163.2 (3)C12—C11—C13—C14116.8 (6)
C2—Zr1—C9—C824.4 (5)C12—C11—C13—C1857.4 (7)
C2—Zr1—C9—C10138.6 (4)C13—C11—N1—C1939.0 (6)
C2—Zr1—C10—C627.4 (7)C13—C14—C15—C160.1 (8)
C2—Zr1—C10—C987.3 (5)C13—C18—C17—C161.3 (8)
C2—C1—Zr1—C337.1 (3)C14—C13—C18—C170.7 (8)
C2—C1—Zr1—C478.2 (4)C14—C15—C16—C170.5 (9)
C2—C1—Zr1—C5114.0 (5)C15—C14—C13—C180.1 (7)
C2—C1—Zr1—C618.9 (6)C15—C16—C17—C181.2 (8)
C2—C1—Zr1—C720.1 (5)C19—C20—C21—C222.3 (8)
C2—C1—Zr1—C862.1 (4)C19—C20—C25—C26112.9 (6)
C2—C1—Zr1—C9102.2 (4)C19—C20—C25—C27124.1 (5)
C2—C1—C5—C41.5 (6)C19—C24—C23—C221.7 (9)
C2—C3—Zr1—C4113.2 (5)C19—C24—C28—C29141.3 (6)
C2—C3—Zr1—C576.9 (4)C19—C24—C28—C3095.5 (6)
C2—C3—Zr1—C6121.5 (3)C20—C19—C24—C230.5 (8)
C2—C3—Zr1—C7130.3 (4)C20—C19—C24—C28177.9 (5)
C2—C3—Zr1—C8163.4 (4)C20—C21—C22—C231.2 (9)
C2—C3—Zr1—C9177.5 (3)C21—C20—C19—C241.4 (8)
C2—C3—Zr1—C10151.4 (3)C21—C20—C25—C2667.3 (7)
C2—C3—C4—C50.0 (6)C21—C20—C25—C2755.7 (6)
C3—Zr1—N1—C11159.2 (4)C21—C22—C23—C240.9 (10)
C3—Zr1—N1—C1919.6 (4)C22—C21—C20—C25177.5 (5)
C3—Zr1—C1—C576.9 (4)C22—C23—C24—C28179.2 (5)
C3—Zr1—C4—C5114.8 (5)C23—C24—C28—C2941.3 (7)
C3—Zr1—C5—C437.8 (3)C23—C24—C28—C3081.8 (7)
C3—Zr1—C6—C716.3 (4)C24—C19—C20—C25178.4 (5)
 

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