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The title compound, [Hf(C11H19O2)3(NO3)], is a mixed-ligand MOCVD precursor. Hf has distorted square antiprismatic coordination. Of the six tert-butyl groups present, four are found to be disordered.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680202202X/cf6224sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680202202X/cf6224Isup2.hkl
Contains datablock I

CCDC reference: 202965

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.061
  • wR factor = 0.137
  • Data-to-parameter ratio = 18.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
PLAT_213 Alert B Atom C17A has ADP max/min Ratio ........... 4.70 prolate
Author response: The atoms C17A is a part of one of the four disordered tertiary butyl groups and has a high ADP max/min ratio. We have tried to resolve this disorder by assigning alternative positions with partial occupancies for all the four t-butyl groups but some of the atoms continue to have high ADP max/min ratio. This is could be indicative of the dynamic nature of the disorder in these groups.
PLAT_213  Alert B Atom C17B    has ADP max/min Ratio ...........       4.70 prolate
Author response: The atoms C17A is a part of one of the four disordered tertiary butyl groups and has a high ADP max/min ratio. We have tried to resolve this disorder by assigning alternative positions with partial occupancies for all the four t-butyl groups but some of the atoms continue to have high ADP max/min ratio. This is could be indicative of the dynamic nature of the disorder in these groups.

Yellow Alert Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.438 0.538 Tmin and Tmax expected: 0.324 0.538 RR = 1.352 Please check that your absorption correction is appropriate. REFLT_03 From the CIF: _diffrn_reflns_theta_max 27.63 From the CIF: _reflns_number_total 8429 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 9170 Completeness (_total/calc) 91.92% Alert C: < 95% complete PLAT_213 Alert C Atom C28A has ADP max/min Ratio ........... 3.10 prolate PLAT_213 Alert C Atom C29A has ADP max/min Ratio ........... 3.40 prolate PLAT_213 Alert C Atom C32A has ADP max/min Ratio ........... 3.10 prolate PLAT_213 Alert C Atom C28B has ADP max/min Ratio ........... 3.10 prolate PLAT_213 Alert C Atom C29B has ADP max/min Ratio ........... 3.40 prolate PLAT_213 Alert C Atom C32B has ADP max/min Ratio ........... 3.10 prolate
0 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
8 Alert Level C = Please check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998; data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Nitratotris(2,2,6,6-tetramethyl-3,5-heptadionato)hafnium(IV) top
Crystal data top
[Hf(C11H19O2)3(NO3)]Z = 2
Mr = 790.29F(000) = 812
Triclinic, P1Dx = 1.333 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.156 (9) ÅCell parameters from 21660 reflections
b = 10.590 (9) Åθ = 1.1–27.6°
c = 19.277 (17) ŵ = 2.70 mm1
α = 79.683 (16)°T = 293 K
β = 75.336 (16)°Prism, pale yellow
γ = 83.579 (16)°0.52 × 0.36 × 0.23 mm
V = 1969 (3) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
8429 independent reflections
Radiation source: fine-focus sealed tube4904 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.092
ω scansθmax = 27.6°, θmin = 1.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1313
Tmin = 0.438, Tmax = 0.538k = 1313
21660 measured reflectionsl = 2425
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)] = 0.061Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H-atom parameters constrained
S = 0.92 w = 1/[σ2(Fo2) + (0.0539P)2]
where P = (Fo2 + 2Fc2)/3
8429 reflections(Δ/σ)max = 0.013
463 parametersΔρmax = 0.82 e Å3
0 restraintsΔρmin = 0.51 e Å3
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Hf10.96556 (4)0.58509 (4)0.75306 (2)0.04918 (14)
O40.8145 (4)0.6887 (5)0.8258 (2)0.0393 (12)
O61.1614 (5)0.5069 (5)0.7674 (3)0.0422 (13)
O11.0897 (5)0.5887 (5)0.6454 (3)0.0452 (13)
O50.9244 (5)0.4641 (5)0.8563 (3)0.0414 (12)
O31.0636 (5)0.7482 (5)0.7549 (3)0.0435 (13)
O20.8556 (5)0.7170 (5)0.6844 (3)0.0491 (14)
O70.9655 (5)0.3804 (5)0.7236 (3)0.0561 (15)
O80.7760 (5)0.4849 (5)0.7536 (3)0.0548 (15)
C230.9875 (7)0.3786 (7)0.8909 (4)0.0402 (18)
C121.0243 (8)0.8603 (8)0.7695 (4)0.0445 (19)
C11.0885 (8)0.6402 (8)0.5817 (4)0.046 (2)
C140.7957 (7)0.8032 (8)0.8355 (4)0.0432 (19)
C251.2088 (7)0.4218 (7)0.8099 (4)0.0390 (18)
C241.1247 (7)0.3531 (7)0.8713 (4)0.046 (2)
H241.16490.28730.89970.055*
C130.8949 (8)0.8917 (8)0.8069 (4)0.054 (2)
H130.87170.97680.81370.065*
C30.8710 (8)0.7608 (7)0.6185 (5)0.049 (2)
C261.3634 (7)0.4019 (8)0.7909 (4)0.047 (2)
C300.8977 (8)0.3043 (8)0.9599 (5)0.055 (2)
C150.6574 (8)0.8389 (8)0.8829 (5)0.053 (2)
C191.1355 (8)0.9560 (8)0.7403 (5)0.057 (2)
C81.2125 (9)0.6052 (9)0.5225 (4)0.059 (2)
C40.7556 (8)0.8522 (8)0.6000 (4)0.054 (2)
C20.9852 (8)0.7246 (8)0.5658 (4)0.055 (2)
H20.99060.76010.51750.066*
C101.2434 (11)0.4648 (11)0.5369 (6)0.098 (4)
H10A1.16930.42140.53160.146*
H10B1.25520.44060.58550.146*
H10C1.32560.44120.50310.146*
C91.3297 (10)0.6721 (12)0.5284 (6)0.108 (4)
H9A1.40970.64970.49270.162*
H9B1.3460.64630.5760.162*
H9C1.30910.76350.52020.162*
C50.6268 (10)0.7804 (11)0.6250 (6)0.101 (4)
H5A0.60140.7640.67710.151*
H5B0.64280.70020.60660.151*
H5C0.55450.83140.60720.151*
C60.7696 (11)0.8988 (11)0.5194 (5)0.104 (4)
H6A0.68710.9470.5120.155*
H6B0.78590.82620.49410.155*
H6C0.84470.95280.50110.155*
C111.1911 (12)0.6345 (13)0.4482 (5)0.116 (5)
H11A1.26480.5940.41580.174*
H11B1.18790.72590.43280.174*
H11C1.10650.60270.44770.174*
C70.7438 (12)0.9616 (10)0.6393 (6)0.106 (4)
H7A0.74050.93010.68960.159*
H7B0.66191.01420.63520.159*
H7C0.82141.0120.61880.159*
O90.7787 (6)0.2891 (6)0.7351 (4)0.0746 (19)
N10.8370 (7)0.3806 (7)0.7373 (4)0.0500 (17)
C16A0.625 (13)0.988 (14)0.882 (7)0.15 (4)0.55 (5)
H16A0.52821.00730.88920.231*0.55 (5)
H16B0.67031.03260.83550.231*0.55 (5)
H16C0.65621.01380.91950.231*0.55 (5)
C17A0.648 (8)0.781 (10)0.957 (4)0.18 (4)0.55 (5)
H17A0.56860.81740.98730.27*0.55 (5)
H17B0.7280.79620.97110.27*0.55 (5)
H17C0.64150.68980.96130.27*0.55 (5)
C18A0.548 (5)0.808 (6)0.852 (3)0.098 (11)0.55 (5)
H18A0.55990.71890.84620.147*0.55 (5)
H18B0.55140.86080.80580.147*0.55 (5)
H18C0.46080.82390.88430.147*0.55 (5)
C16B0.602 (17)0.970 (17)0.851 (9)0.15 (4)0.45 (5)
H16D0.54911.01450.88920.231*0.45 (5)
H16E0.54440.95890.81980.231*0.45 (5)
H16F0.6761.02020.82280.231*0.45 (5)
C17B0.679 (10)0.864 (11)0.951 (5)0.18 (4)0.45 (5)
H17D0.64610.79590.98920.27*0.45 (5)
H17E0.63090.94420.96210.27*0.45 (5)
H17F0.77490.86960.94610.27*0.45 (5)
C18B0.559 (6)0.750 (6)0.882 (3)0.098 (11)0.45 (5)
H18D0.57020.67220.91470.147*0.45 (5)
H18E0.57270.73110.83380.147*0.45 (5)
H18F0.46810.78890.89710.147*0.45 (5)
C20A1.219 (3)0.925 (2)0.6636 (10)0.101 (7)0.595 (12)
H20A1.27440.99530.6390.151*0.595 (12)
H20B1.15710.91410.63530.151*0.595 (12)
H20C1.27660.84780.66970.151*0.595 (12)
C21A1.087 (3)1.093 (2)0.7326 (18)0.129 (14)0.595 (12)
H21A1.05591.11850.77980.194*0.595 (12)
H21B1.01391.10680.70850.194*0.595 (12)
H21C1.1611.14410.70450.194*0.595 (12)
C22A1.246 (2)0.916 (2)0.7845 (12)0.101 (7)0.595 (12)
H22A1.27280.82610.78460.151*0.595 (12)
H22B1.20870.93120.83360.151*0.595 (12)
H22C1.32330.96550.76290.151*0.595 (12)
C20B1.119 (4)1.018 (4)0.6668 (15)0.101 (7)0.405 (12)
H20D1.20041.05930.64050.151*0.405 (12)
H20E1.04271.08030.67170.151*0.405 (12)
H20F1.10380.95330.6410.151*0.405 (12)
C21B1.111 (4)1.060 (4)0.788 (3)0.129 (14)0.405 (12)
H21D1.16371.03730.82390.194*0.405 (12)
H21E1.01551.06730.81210.194*0.405 (12)
H21F1.13661.14050.75880.194*0.405 (12)
C22B1.265 (4)0.901 (4)0.733 (2)0.101 (7)0.405 (12)
H22D1.27670.83210.70530.151*0.405 (12)
H22E1.27950.86680.78060.151*0.405 (12)
H22F1.32870.96390.70930.151*0.405 (12)
C27A1.415 (3)0.402 (4)0.7100 (16)0.108 (11)0.557 (16)
H27A1.51250.39020.69790.163*0.557 (16)
H27B1.38680.48270.68420.163*0.557 (16)
H27C1.37740.33330.69640.163*0.557 (16)
C28A1.415 (2)0.509 (3)0.818 (2)0.125 (12)0.557 (16)
H28A1.50140.48070.82980.187*0.557 (16)
H28B1.35050.53050.86120.187*0.557 (16)
H28C1.4260.5840.78150.187*0.557 (16)
C29A1.414 (2)0.273 (3)0.8263 (18)0.115 (11)0.557 (16)
H29A1.41820.20940.79550.172*0.557 (16)
H29B1.3520.24770.87230.172*0.557 (16)
H29C1.50280.27840.83350.172*0.557 (16)
C27B1.408 (4)0.323 (5)0.735 (2)0.108 (11)0.443 (16)
H27D1.50350.32950.71420.163*0.443 (16)
H27E1.35830.35140.69790.163*0.443 (16)
H27F1.39050.23510.75540.163*0.443 (16)
C28B1.426 (3)0.523 (4)0.756 (3)0.125 (12)0.443 (16)
H28D1.5180.5040.72950.187*0.443 (16)
H28E1.42730.57360.79220.187*0.443 (16)
H28F1.37450.56950.7230.187*0.443 (16)
C29B1.425 (3)0.356 (4)0.853 (2)0.115 (11)0.443 (16)
H29D1.42850.26340.8630.172*0.443 (16)
H29E1.37020.38960.89520.172*0.443 (16)
H29F1.51530.38390.84230.172*0.443 (16)
C31A0.808 (6)0.226 (3)0.937 (4)0.107 (12)0.569 (18)
H31A0.73950.19160.9780.161*0.569 (18)
H31B0.86190.15590.9150.161*0.569 (18)
H31C0.76450.27860.90170.161*0.569 (18)
C32A0.800 (3)0.402 (3)1.0031 (14)0.106 (11)0.569 (18)
H32A0.74330.3561.04570.159*0.569 (18)
H32B0.7440.4510.97320.159*0.569 (18)
H32C0.85270.45841.01720.159*0.569 (18)
C33A0.983 (3)0.213 (3)1.0053 (17)0.118 (12)0.569 (18)
H33A1.00010.25591.04180.177*0.569 (18)
H33B1.06890.1880.97440.177*0.569 (18)
H33C0.93510.13781.02830.177*0.569 (18)
C31B0.769 (9)0.279 (5)0.938 (5)0.107 (12)0.431 (18)
H31D0.72550.20870.97180.161*0.431 (18)
H31E0.79310.25830.89020.161*0.431 (18)
H31F0.70720.35480.940.161*0.431 (18)
C32B0.892 (4)0.363 (3)1.0186 (15)0.106 (11)0.431 (18)
H32D0.9420.43921.0030.159*0.431 (18)
H32E0.93080.30531.05360.159*0.431 (18)
H32F0.79840.38711.04040.159*0.431 (18)
C33B0.955 (5)0.164 (4)0.9735 (18)0.118 (12)0.431 (18)
H33D0.9610.14221.02320.177*0.431 (18)
H33E1.04450.15490.94220.177*0.431 (18)
H33F0.89620.10870.96370.177*0.431 (18)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hf10.0400 (2)0.0499 (2)0.0505 (2)0.00272 (14)0.00398 (15)0.00246 (16)
O40.033 (3)0.043 (3)0.034 (3)0.001 (2)0.006 (2)0.005 (2)
O60.030 (3)0.044 (3)0.044 (3)0.000 (2)0.003 (2)0.007 (3)
O10.040 (3)0.050 (3)0.036 (3)0.011 (2)0.001 (2)0.004 (3)
O50.032 (3)0.046 (3)0.038 (3)0.001 (2)0.003 (2)0.006 (2)
O30.032 (3)0.042 (3)0.053 (3)0.002 (2)0.002 (2)0.009 (3)
O20.045 (3)0.059 (3)0.036 (3)0.012 (3)0.010 (3)0.000 (3)
O70.044 (3)0.047 (3)0.073 (4)0.003 (3)0.001 (3)0.020 (3)
O80.037 (3)0.054 (4)0.076 (4)0.003 (3)0.021 (3)0.011 (3)
C230.037 (4)0.041 (5)0.043 (5)0.015 (4)0.007 (4)0.003 (4)
C120.050 (5)0.042 (5)0.044 (5)0.008 (4)0.016 (4)0.004 (4)
C10.042 (5)0.051 (5)0.040 (5)0.006 (4)0.002 (4)0.005 (4)
C140.039 (4)0.058 (5)0.034 (5)0.004 (4)0.009 (3)0.016 (4)
C250.037 (4)0.039 (4)0.044 (5)0.003 (3)0.010 (4)0.016 (4)
C240.043 (5)0.045 (5)0.046 (5)0.002 (4)0.019 (4)0.011 (4)
C130.055 (5)0.047 (5)0.061 (6)0.005 (4)0.001 (4)0.031 (4)
C30.047 (5)0.046 (5)0.055 (6)0.002 (4)0.018 (4)0.005 (4)
C260.030 (4)0.048 (5)0.054 (5)0.003 (4)0.006 (4)0.003 (4)
C300.052 (5)0.057 (5)0.049 (6)0.012 (4)0.007 (4)0.012 (4)
C150.041 (5)0.065 (6)0.053 (6)0.005 (4)0.002 (4)0.028 (5)
C190.041 (5)0.046 (5)0.082 (7)0.005 (4)0.008 (5)0.011 (5)
C80.052 (5)0.080 (7)0.039 (5)0.010 (5)0.003 (4)0.013 (5)
C40.053 (5)0.062 (6)0.041 (5)0.013 (4)0.014 (4)0.003 (4)
C20.054 (5)0.073 (6)0.029 (4)0.005 (4)0.004 (4)0.007 (4)
C100.077 (7)0.124 (10)0.087 (8)0.017 (7)0.004 (6)0.053 (8)
C90.058 (7)0.146 (11)0.108 (10)0.011 (7)0.012 (6)0.032 (8)
C50.076 (8)0.103 (9)0.116 (10)0.025 (7)0.040 (7)0.005 (7)
C60.094 (8)0.132 (10)0.066 (7)0.048 (7)0.027 (6)0.011 (7)
C110.096 (9)0.178 (13)0.053 (7)0.030 (8)0.008 (6)0.021 (8)
C70.133 (10)0.087 (8)0.111 (10)0.052 (7)0.070 (8)0.031 (7)
O90.062 (4)0.068 (4)0.105 (6)0.016 (3)0.025 (4)0.029 (4)
N10.046 (4)0.057 (5)0.049 (4)0.006 (4)0.016 (3)0.007 (4)
C16A0.10 (5)0.11 (4)0.21 (12)0.03 (3)0.05 (6)0.05 (5)
C17A0.07 (3)0.36 (12)0.048 (14)0.07 (5)0.031 (18)0.02 (5)
C18A0.052 (10)0.14 (4)0.10 (3)0.00 (2)0.00 (2)0.04 (2)
C16B0.10 (5)0.11 (4)0.21 (12)0.03 (3)0.05 (6)0.05 (5)
C17B0.07 (3)0.36 (12)0.048 (14)0.07 (5)0.031 (18)0.02 (5)
C18B0.052 (10)0.14 (4)0.10 (3)0.00 (2)0.00 (2)0.04 (2)
C20A0.127 (19)0.100 (16)0.063 (9)0.065 (12)0.002 (13)0.019 (12)
C21A0.076 (13)0.052 (14)0.23 (4)0.020 (10)0.01 (2)0.004 (18)
C22A0.111 (13)0.102 (13)0.103 (19)0.049 (11)0.041 (18)0.004 (16)
C20B0.127 (19)0.100 (16)0.063 (9)0.065 (12)0.002 (13)0.019 (12)
C21B0.076 (13)0.052 (14)0.23 (4)0.020 (10)0.01 (2)0.004 (18)
C22B0.111 (13)0.102 (13)0.103 (19)0.049 (11)0.041 (18)0.004 (16)
C27A0.046 (8)0.19 (4)0.07 (2)0.04 (2)0.010 (12)0.003 (17)
C28A0.026 (7)0.128 (15)0.23 (4)0.004 (8)0.01 (2)0.08 (3)
C29A0.024 (7)0.11 (2)0.16 (3)0.014 (14)0.009 (11)0.040 (19)
C27B0.046 (8)0.19 (4)0.07 (2)0.04 (2)0.010 (12)0.003 (17)
C28B0.026 (7)0.128 (15)0.23 (4)0.004 (8)0.01 (2)0.08 (3)
C29B0.024 (7)0.11 (2)0.16 (3)0.014 (14)0.009 (11)0.040 (19)
C31A0.11 (4)0.08 (3)0.100 (11)0.04 (3)0.04 (2)0.01 (3)
C32A0.13 (2)0.096 (17)0.058 (13)0.049 (18)0.053 (17)0.012 (12)
C33A0.082 (17)0.14 (3)0.09 (2)0.027 (15)0.001 (14)0.072 (18)
C31B0.11 (4)0.08 (3)0.100 (11)0.04 (3)0.04 (2)0.01 (3)
C32B0.13 (2)0.096 (17)0.058 (13)0.049 (18)0.053 (17)0.012 (12)
C33B0.082 (17)0.14 (3)0.09 (2)0.027 (15)0.001 (14)0.072 (18)
Geometric parameters (Å, º) top
Hf1—O32.098 (5)C26—C28B1.47 (4)
Hf1—O62.132 (5)C26—C29B1.47 (4)
Hf1—O12.134 (5)C26—C29A1.51 (3)
Hf1—O52.136 (5)C26—C27A1.51 (3)
Hf1—O42.147 (5)C26—C28A1.53 (3)
Hf1—O22.165 (5)C30—C32B1.37 (3)
Hf1—O82.297 (5)C30—C31A1.50 (7)
Hf1—O72.337 (5)C30—C31B1.53 (11)
Hf1—N12.748 (8)C30—C33B1.53 (4)
O4—C141.246 (8)C30—C33A1.54 (3)
O6—C251.247 (8)C30—C32A1.55 (2)
O1—C11.253 (9)C15—C17A1.43 (8)
O5—C231.244 (8)C15—C18B1.45 (7)
O3—C121.267 (8)C15—C17B1.46 (13)
O2—C31.248 (9)C15—C18A1.48 (5)
O7—N11.263 (8)C15—C16B1.5 (2)
O8—N11.254 (8)C15—C16A1.57 (13)
C23—C241.358 (10)C19—C22B1.36 (4)
C23—C301.546 (10)C19—C21A1.48 (3)
C12—C131.365 (10)C19—C20B1.49 (3)
C12—C191.532 (11)C19—C21B1.52 (5)
C1—C21.360 (10)C19—C22A1.55 (2)
C1—C81.532 (10)C19—C20A1.58 (2)
C14—C131.394 (11)C8—C111.475 (12)
C14—C151.519 (10)C8—C101.475 (13)
C25—C241.407 (10)C8—C91.490 (13)
C25—C261.519 (10)C4—C71.473 (12)
C3—C21.403 (10)C4—C51.515 (13)
C3—C41.506 (10)C4—C61.519 (12)
C26—C27B1.43 (5)O9—N11.204 (8)
O3—Hf1—O676.81 (19)C25—C26—C28A106.1 (11)
O3—Hf1—O185.63 (19)C32B—C30—C31A137 (3)
O6—Hf1—O175.40 (19)C32B—C30—C31B122 (3)
O3—Hf1—O5111.9 (2)C31A—C30—C31B25 (2)
O6—Hf1—O575.42 (18)C32B—C30—C33B110.0 (19)
O1—Hf1—O5141.04 (18)C31A—C30—C33B74 (2)
O3—Hf1—O476.85 (19)C31B—C30—C33B98 (2)
O6—Hf1—O4126.77 (19)C32B—C30—C33A75 (2)
O1—Hf1—O4146.00 (18)C31A—C30—C33A108 (2)
O5—Hf1—O472.95 (19)C31B—C30—C33A129 (3)
O3—Hf1—O284.3 (2)C33B—C30—C33A37.2 (15)
O6—Hf1—O2145.59 (19)C32B—C30—C23109.7 (15)
O1—Hf1—O274.68 (19)C31A—C30—C23108 (2)
O5—Hf1—O2138.87 (19)C31B—C30—C23106 (3)
O4—Hf1—O274.78 (19)C33B—C30—C23110.5 (17)
O3—Hf1—O8152.09 (19)C33A—C30—C23112.0 (13)
O6—Hf1—O8130.6 (2)C32B—C30—C32A42.2 (14)
O1—Hf1—O8104.6 (2)C31A—C30—C32A105.8 (19)
O5—Hf1—O876.35 (19)C31B—C30—C32A84 (2)
O4—Hf1—O880.7 (2)C33B—C30—C32A138.2 (18)
O2—Hf1—O873.9 (2)C33A—C30—C32A113.3 (17)
O3—Hf1—O7152.26 (19)C23—C30—C32A109.1 (11)
O6—Hf1—O780.2 (2)C17A—C15—C18B86 (4)
O1—Hf1—O773.61 (19)C17A—C15—C17B38 (7)
O5—Hf1—O776.5 (2)C18B—C15—C17B121 (4)
O4—Hf1—O7130.17 (18)C17A—C15—C18A114 (4)
O2—Hf1—O7106.9 (2)C18B—C15—C18A31 (2)
O8—Hf1—O754.15 (19)C17B—C15—C18A140 (4)
O3—Hf1—N1174.65 (19)C17A—C15—C14111 (3)
O6—Hf1—N1105.4 (2)C18B—C15—C14110 (3)
O1—Hf1—N190.2 (2)C17B—C15—C14108 (4)
O5—Hf1—N173.4 (2)C18A—C15—C14110 (2)
O4—Hf1—N1105.1 (2)C17A—C15—C16B131 (6)
O2—Hf1—N191.3 (2)C18B—C15—C16B105 (6)
O8—Hf1—N126.95 (17)C17B—C15—C16B102 (6)
O7—Hf1—N127.27 (18)C18A—C15—C16B76 (6)
C14—O4—Hf1133.9 (5)C14—C15—C16B110 (6)
C25—O6—Hf1137.7 (5)C17A—C15—C16A108 (6)
C1—O1—Hf1139.5 (5)C18B—C15—C16A124 (5)
C23—O5—Hf1137.1 (5)C17B—C15—C16A75 (6)
C12—O3—Hf1135.0 (5)C18A—C15—C16A101 (5)
C3—O2—Hf1137.8 (5)C14—C15—C16A114 (5)
N1—O7—Hf194.8 (4)C16B—C15—C16A28 (8)
N1—O8—Hf197.0 (4)C22B—C19—C21A129.7 (19)
O5—C23—C24123.4 (7)C22B—C19—C20B108 (2)
O5—C23—C30114.6 (6)C21A—C19—C20B63.7 (17)
C24—C23—C30122.0 (7)C22B—C19—C21B111 (2)
O3—C12—C13122.7 (7)C21A—C19—C21B44.7 (17)
O3—C12—C19113.3 (7)C20B—C19—C21B108 (2)
C13—C12—C19124.0 (7)C22B—C19—C12114.0 (16)
O1—C1—C2122.4 (7)C21A—C19—C12115.9 (11)
O1—C1—C8116.1 (7)C20B—C19—C12106.0 (13)
C2—C1—C8121.5 (7)C21B—C19—C12109.4 (16)
O4—C14—C13122.9 (7)C22B—C19—C22A39.3 (15)
O4—C14—C15115.0 (7)C21A—C19—C22A115.9 (16)
C13—C14—C15122.0 (7)C20B—C19—C22A141.6 (16)
O6—C25—C24122.1 (7)C21B—C19—C22A78.0 (19)
O6—C25—C26114.5 (7)C12—C19—C22A107.3 (10)
C24—C25—C26123.4 (7)C22B—C19—C20A61.0 (15)
C23—C24—C25122.9 (7)C21A—C19—C20A108.5 (15)
C12—C13—C14123.7 (7)C20B—C19—C20A51.1 (14)
O2—C3—C2122.3 (7)C21B—C19—C20A141.5 (17)
O2—C3—C4114.7 (7)C12—C19—C20A107.8 (9)
C2—C3—C4122.9 (8)C22A—C19—C20A100.1 (14)
C27B—C26—C28B102 (2)C11—C8—C10106.4 (9)
C27B—C26—C29B112.5 (19)C11—C8—C9111.1 (9)
C28B—C26—C29B105.1 (19)C10—C8—C9109.2 (9)
C27B—C26—C29A73.3 (16)C11—C8—C1114.5 (8)
C28B—C26—C29A134.9 (17)C10—C8—C1107.8 (7)
C29B—C26—C29A44.4 (15)C9—C8—C1107.8 (7)
C27B—C26—C27A35.0 (19)C7—C4—C3107.6 (7)
C28B—C26—C27A69.9 (19)C7—C4—C5110.7 (9)
C29B—C26—C27A133.3 (17)C3—C4—C5107.6 (7)
C29A—C26—C27A105.4 (16)C7—C4—C6110.7 (9)
C27B—C26—C25110.0 (19)C3—C4—C6114.9 (7)
C28B—C26—C25111.1 (14)C5—C4—C6105.3 (8)
C29B—C26—C25115.0 (14)C1—C2—C3123.3 (7)
C29A—C26—C25112.4 (11)O9—N1—O8123.1 (7)
C27A—C26—C25109.6 (13)O9—N1—O7123.0 (7)
C27B—C26—C28A139 (2)O8—N1—O7113.8 (7)
C28B—C26—C28A45.7 (16)O9—N1—Hf1176.0 (6)
C29B—C26—C28A66.4 (17)O8—N1—Hf156.1 (4)
C29A—C26—C28A109.5 (17)O7—N1—Hf157.9 (4)
C27A—C26—C28A114.0 (19)
 

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