Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680202202X/cf6224sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680202202X/cf6224Isup2.hkl |
CCDC reference: 202965
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).
[Hf(C11H19O2)3(NO3)] | Z = 2 |
Mr = 790.29 | F(000) = 812 |
Triclinic, P1 | Dx = 1.333 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.156 (9) Å | Cell parameters from 21660 reflections |
b = 10.590 (9) Å | θ = 1.1–27.6° |
c = 19.277 (17) Å | µ = 2.70 mm−1 |
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 |
Bruker SMART CCD area-detector diffractometer | 8429 independent reflections |
Radiation source: fine-focus sealed tube | 4904 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.092 |
ω scans | θmax = 27.6°, θmin = 1.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→13 |
Tmin = 0.438, Tmax = 0.538 | k = −13→13 |
21660 measured reflections | l = −24→25 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.061 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.137 | H-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 parameters | Δρmax = 0.82 e Å−3 |
0 restraints | Δρmin = −0.51 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Hf1 | 0.96556 (4) | 0.58509 (4) | 0.75306 (2) | 0.04918 (14) | |
O4 | 0.8145 (4) | 0.6887 (5) | 0.8258 (2) | 0.0393 (12) | |
O6 | 1.1614 (5) | 0.5069 (5) | 0.7674 (3) | 0.0422 (13) | |
O1 | 1.0897 (5) | 0.5887 (5) | 0.6454 (3) | 0.0452 (13) | |
O5 | 0.9244 (5) | 0.4641 (5) | 0.8563 (3) | 0.0414 (12) | |
O3 | 1.0636 (5) | 0.7482 (5) | 0.7549 (3) | 0.0435 (13) | |
O2 | 0.8556 (5) | 0.7170 (5) | 0.6844 (3) | 0.0491 (14) | |
O7 | 0.9655 (5) | 0.3804 (5) | 0.7236 (3) | 0.0561 (15) | |
O8 | 0.7760 (5) | 0.4849 (5) | 0.7536 (3) | 0.0548 (15) | |
C23 | 0.9875 (7) | 0.3786 (7) | 0.8909 (4) | 0.0402 (18) | |
C12 | 1.0243 (8) | 0.8603 (8) | 0.7695 (4) | 0.0445 (19) | |
C1 | 1.0885 (8) | 0.6402 (8) | 0.5817 (4) | 0.046 (2) | |
C14 | 0.7957 (7) | 0.8032 (8) | 0.8355 (4) | 0.0432 (19) | |
C25 | 1.2088 (7) | 0.4218 (7) | 0.8099 (4) | 0.0390 (18) | |
C24 | 1.1247 (7) | 0.3531 (7) | 0.8713 (4) | 0.046 (2) | |
H24 | 1.1649 | 0.2873 | 0.8997 | 0.055* | |
C13 | 0.8949 (8) | 0.8917 (8) | 0.8069 (4) | 0.054 (2) | |
H13 | 0.8717 | 0.9768 | 0.8137 | 0.065* | |
C3 | 0.8710 (8) | 0.7608 (7) | 0.6185 (5) | 0.049 (2) | |
C26 | 1.3634 (7) | 0.4019 (8) | 0.7909 (4) | 0.047 (2) | |
C30 | 0.8977 (8) | 0.3043 (8) | 0.9599 (5) | 0.055 (2) | |
C15 | 0.6574 (8) | 0.8389 (8) | 0.8829 (5) | 0.053 (2) | |
C19 | 1.1355 (8) | 0.9560 (8) | 0.7403 (5) | 0.057 (2) | |
C8 | 1.2125 (9) | 0.6052 (9) | 0.5225 (4) | 0.059 (2) | |
C4 | 0.7556 (8) | 0.8522 (8) | 0.6000 (4) | 0.054 (2) | |
C2 | 0.9852 (8) | 0.7246 (8) | 0.5658 (4) | 0.055 (2) | |
H2 | 0.9906 | 0.7601 | 0.5175 | 0.066* | |
C10 | 1.2434 (11) | 0.4648 (11) | 0.5369 (6) | 0.098 (4) | |
H10A | 1.1693 | 0.4214 | 0.5316 | 0.146* | |
H10B | 1.2552 | 0.4406 | 0.5855 | 0.146* | |
H10C | 1.3256 | 0.4412 | 0.5031 | 0.146* | |
C9 | 1.3297 (10) | 0.6721 (12) | 0.5284 (6) | 0.108 (4) | |
H9A | 1.4097 | 0.6497 | 0.4927 | 0.162* | |
H9B | 1.346 | 0.6463 | 0.576 | 0.162* | |
H9C | 1.3091 | 0.7635 | 0.5202 | 0.162* | |
C5 | 0.6268 (10) | 0.7804 (11) | 0.6250 (6) | 0.101 (4) | |
H5A | 0.6014 | 0.764 | 0.6771 | 0.151* | |
H5B | 0.6428 | 0.7002 | 0.6066 | 0.151* | |
H5C | 0.5545 | 0.8314 | 0.6072 | 0.151* | |
C6 | 0.7696 (11) | 0.8988 (11) | 0.5194 (5) | 0.104 (4) | |
H6A | 0.6871 | 0.947 | 0.512 | 0.155* | |
H6B | 0.7859 | 0.8262 | 0.4941 | 0.155* | |
H6C | 0.8447 | 0.9528 | 0.5011 | 0.155* | |
C11 | 1.1911 (12) | 0.6345 (13) | 0.4482 (5) | 0.116 (5) | |
H11A | 1.2648 | 0.594 | 0.4158 | 0.174* | |
H11B | 1.1879 | 0.7259 | 0.4328 | 0.174* | |
H11C | 1.1065 | 0.6027 | 0.4477 | 0.174* | |
C7 | 0.7438 (12) | 0.9616 (10) | 0.6393 (6) | 0.106 (4) | |
H7A | 0.7405 | 0.9301 | 0.6896 | 0.159* | |
H7B | 0.6619 | 1.0142 | 0.6352 | 0.159* | |
H7C | 0.8214 | 1.012 | 0.6188 | 0.159* | |
O9 | 0.7787 (6) | 0.2891 (6) | 0.7351 (4) | 0.0746 (19) | |
N1 | 0.8370 (7) | 0.3806 (7) | 0.7373 (4) | 0.0500 (17) | |
C16A | 0.625 (13) | 0.988 (14) | 0.882 (7) | 0.15 (4) | 0.55 (5) |
H16A | 0.5282 | 1.0073 | 0.8892 | 0.231* | 0.55 (5) |
H16B | 0.6703 | 1.0326 | 0.8355 | 0.231* | 0.55 (5) |
H16C | 0.6562 | 1.0138 | 0.9195 | 0.231* | 0.55 (5) |
C17A | 0.648 (8) | 0.781 (10) | 0.957 (4) | 0.18 (4) | 0.55 (5) |
H17A | 0.5686 | 0.8174 | 0.9873 | 0.27* | 0.55 (5) |
H17B | 0.728 | 0.7962 | 0.9711 | 0.27* | 0.55 (5) |
H17C | 0.6415 | 0.6898 | 0.9613 | 0.27* | 0.55 (5) |
C18A | 0.548 (5) | 0.808 (6) | 0.852 (3) | 0.098 (11) | 0.55 (5) |
H18A | 0.5599 | 0.7189 | 0.8462 | 0.147* | 0.55 (5) |
H18B | 0.5514 | 0.8608 | 0.8058 | 0.147* | 0.55 (5) |
H18C | 0.4608 | 0.8239 | 0.8843 | 0.147* | 0.55 (5) |
C16B | 0.602 (17) | 0.970 (17) | 0.851 (9) | 0.15 (4) | 0.45 (5) |
H16D | 0.5491 | 1.0145 | 0.8892 | 0.231* | 0.45 (5) |
H16E | 0.5444 | 0.9589 | 0.8198 | 0.231* | 0.45 (5) |
H16F | 0.676 | 1.0202 | 0.8228 | 0.231* | 0.45 (5) |
C17B | 0.679 (10) | 0.864 (11) | 0.951 (5) | 0.18 (4) | 0.45 (5) |
H17D | 0.6461 | 0.7959 | 0.9892 | 0.27* | 0.45 (5) |
H17E | 0.6309 | 0.9442 | 0.9621 | 0.27* | 0.45 (5) |
H17F | 0.7749 | 0.8696 | 0.9461 | 0.27* | 0.45 (5) |
C18B | 0.559 (6) | 0.750 (6) | 0.882 (3) | 0.098 (11) | 0.45 (5) |
H18D | 0.5702 | 0.6722 | 0.9147 | 0.147* | 0.45 (5) |
H18E | 0.5727 | 0.7311 | 0.8338 | 0.147* | 0.45 (5) |
H18F | 0.4681 | 0.7889 | 0.8971 | 0.147* | 0.45 (5) |
C20A | 1.219 (3) | 0.925 (2) | 0.6636 (10) | 0.101 (7) | 0.595 (12) |
H20A | 1.2744 | 0.9953 | 0.639 | 0.151* | 0.595 (12) |
H20B | 1.1571 | 0.9141 | 0.6353 | 0.151* | 0.595 (12) |
H20C | 1.2766 | 0.8478 | 0.6697 | 0.151* | 0.595 (12) |
C21A | 1.087 (3) | 1.093 (2) | 0.7326 (18) | 0.129 (14) | 0.595 (12) |
H21A | 1.0559 | 1.1185 | 0.7798 | 0.194* | 0.595 (12) |
H21B | 1.0139 | 1.1068 | 0.7085 | 0.194* | 0.595 (12) |
H21C | 1.161 | 1.1441 | 0.7045 | 0.194* | 0.595 (12) |
C22A | 1.246 (2) | 0.916 (2) | 0.7845 (12) | 0.101 (7) | 0.595 (12) |
H22A | 1.2728 | 0.8261 | 0.7846 | 0.151* | 0.595 (12) |
H22B | 1.2087 | 0.9312 | 0.8336 | 0.151* | 0.595 (12) |
H22C | 1.3233 | 0.9655 | 0.7629 | 0.151* | 0.595 (12) |
C20B | 1.119 (4) | 1.018 (4) | 0.6668 (15) | 0.101 (7) | 0.405 (12) |
H20D | 1.2004 | 1.0593 | 0.6405 | 0.151* | 0.405 (12) |
H20E | 1.0427 | 1.0803 | 0.6717 | 0.151* | 0.405 (12) |
H20F | 1.1038 | 0.9533 | 0.641 | 0.151* | 0.405 (12) |
C21B | 1.111 (4) | 1.060 (4) | 0.788 (3) | 0.129 (14) | 0.405 (12) |
H21D | 1.1637 | 1.0373 | 0.8239 | 0.194* | 0.405 (12) |
H21E | 1.0155 | 1.0673 | 0.8121 | 0.194* | 0.405 (12) |
H21F | 1.1366 | 1.1405 | 0.7588 | 0.194* | 0.405 (12) |
C22B | 1.265 (4) | 0.901 (4) | 0.733 (2) | 0.101 (7) | 0.405 (12) |
H22D | 1.2767 | 0.8321 | 0.7053 | 0.151* | 0.405 (12) |
H22E | 1.2795 | 0.8668 | 0.7806 | 0.151* | 0.405 (12) |
H22F | 1.3287 | 0.9639 | 0.7093 | 0.151* | 0.405 (12) |
C27A | 1.415 (3) | 0.402 (4) | 0.7100 (16) | 0.108 (11) | 0.557 (16) |
H27A | 1.5125 | 0.3902 | 0.6979 | 0.163* | 0.557 (16) |
H27B | 1.3868 | 0.4827 | 0.6842 | 0.163* | 0.557 (16) |
H27C | 1.3774 | 0.3333 | 0.6964 | 0.163* | 0.557 (16) |
C28A | 1.415 (2) | 0.509 (3) | 0.818 (2) | 0.125 (12) | 0.557 (16) |
H28A | 1.5014 | 0.4807 | 0.8298 | 0.187* | 0.557 (16) |
H28B | 1.3505 | 0.5305 | 0.8612 | 0.187* | 0.557 (16) |
H28C | 1.426 | 0.584 | 0.7815 | 0.187* | 0.557 (16) |
C29A | 1.414 (2) | 0.273 (3) | 0.8263 (18) | 0.115 (11) | 0.557 (16) |
H29A | 1.4182 | 0.2094 | 0.7955 | 0.172* | 0.557 (16) |
H29B | 1.352 | 0.2477 | 0.8723 | 0.172* | 0.557 (16) |
H29C | 1.5028 | 0.2784 | 0.8335 | 0.172* | 0.557 (16) |
C27B | 1.408 (4) | 0.323 (5) | 0.735 (2) | 0.108 (11) | 0.443 (16) |
H27D | 1.5035 | 0.3295 | 0.7142 | 0.163* | 0.443 (16) |
H27E | 1.3583 | 0.3514 | 0.6979 | 0.163* | 0.443 (16) |
H27F | 1.3905 | 0.2351 | 0.7554 | 0.163* | 0.443 (16) |
C28B | 1.426 (3) | 0.523 (4) | 0.756 (3) | 0.125 (12) | 0.443 (16) |
H28D | 1.518 | 0.504 | 0.7295 | 0.187* | 0.443 (16) |
H28E | 1.4273 | 0.5736 | 0.7922 | 0.187* | 0.443 (16) |
H28F | 1.3745 | 0.5695 | 0.723 | 0.187* | 0.443 (16) |
C29B | 1.425 (3) | 0.356 (4) | 0.853 (2) | 0.115 (11) | 0.443 (16) |
H29D | 1.4285 | 0.2634 | 0.863 | 0.172* | 0.443 (16) |
H29E | 1.3702 | 0.3896 | 0.8952 | 0.172* | 0.443 (16) |
H29F | 1.5153 | 0.3839 | 0.8423 | 0.172* | 0.443 (16) |
C31A | 0.808 (6) | 0.226 (3) | 0.937 (4) | 0.107 (12) | 0.569 (18) |
H31A | 0.7395 | 0.1916 | 0.978 | 0.161* | 0.569 (18) |
H31B | 0.8619 | 0.1559 | 0.915 | 0.161* | 0.569 (18) |
H31C | 0.7645 | 0.2786 | 0.9017 | 0.161* | 0.569 (18) |
C32A | 0.800 (3) | 0.402 (3) | 1.0031 (14) | 0.106 (11) | 0.569 (18) |
H32A | 0.7433 | 0.356 | 1.0457 | 0.159* | 0.569 (18) |
H32B | 0.744 | 0.451 | 0.9732 | 0.159* | 0.569 (18) |
H32C | 0.8527 | 0.4584 | 1.0172 | 0.159* | 0.569 (18) |
C33A | 0.983 (3) | 0.213 (3) | 1.0053 (17) | 0.118 (12) | 0.569 (18) |
H33A | 1.0001 | 0.2559 | 1.0418 | 0.177* | 0.569 (18) |
H33B | 1.0689 | 0.188 | 0.9744 | 0.177* | 0.569 (18) |
H33C | 0.9351 | 0.1378 | 1.0283 | 0.177* | 0.569 (18) |
C31B | 0.769 (9) | 0.279 (5) | 0.938 (5) | 0.107 (12) | 0.431 (18) |
H31D | 0.7255 | 0.2087 | 0.9718 | 0.161* | 0.431 (18) |
H31E | 0.7931 | 0.2583 | 0.8902 | 0.161* | 0.431 (18) |
H31F | 0.7072 | 0.3548 | 0.94 | 0.161* | 0.431 (18) |
C32B | 0.892 (4) | 0.363 (3) | 1.0186 (15) | 0.106 (11) | 0.431 (18) |
H32D | 0.942 | 0.4392 | 1.003 | 0.159* | 0.431 (18) |
H32E | 0.9308 | 0.3053 | 1.0536 | 0.159* | 0.431 (18) |
H32F | 0.7984 | 0.3871 | 1.0404 | 0.159* | 0.431 (18) |
C33B | 0.955 (5) | 0.164 (4) | 0.9735 (18) | 0.118 (12) | 0.431 (18) |
H33D | 0.961 | 0.1422 | 1.0232 | 0.177* | 0.431 (18) |
H33E | 1.0445 | 0.1549 | 0.9422 | 0.177* | 0.431 (18) |
H33F | 0.8962 | 0.1087 | 0.9637 | 0.177* | 0.431 (18) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Hf1 | 0.0400 (2) | 0.0499 (2) | 0.0505 (2) | 0.00272 (14) | −0.00398 (15) | −0.00246 (16) |
O4 | 0.033 (3) | 0.043 (3) | 0.034 (3) | −0.001 (2) | 0.006 (2) | −0.005 (2) |
O6 | 0.030 (3) | 0.044 (3) | 0.044 (3) | 0.000 (2) | −0.003 (2) | 0.007 (3) |
O1 | 0.040 (3) | 0.050 (3) | 0.036 (3) | 0.011 (2) | −0.001 (2) | −0.004 (3) |
O5 | 0.032 (3) | 0.046 (3) | 0.038 (3) | −0.001 (2) | −0.003 (2) | 0.006 (2) |
O3 | 0.032 (3) | 0.042 (3) | 0.053 (3) | −0.002 (2) | −0.002 (2) | −0.009 (3) |
O2 | 0.045 (3) | 0.059 (3) | 0.036 (3) | 0.012 (3) | −0.010 (3) | 0.000 (3) |
O7 | 0.044 (3) | 0.047 (3) | 0.073 (4) | −0.003 (3) | 0.001 (3) | −0.020 (3) |
O8 | 0.037 (3) | 0.054 (4) | 0.076 (4) | 0.003 (3) | −0.021 (3) | −0.011 (3) |
C23 | 0.037 (4) | 0.041 (5) | 0.043 (5) | −0.015 (4) | −0.007 (4) | −0.003 (4) |
C12 | 0.050 (5) | 0.042 (5) | 0.044 (5) | −0.008 (4) | −0.016 (4) | −0.004 (4) |
C1 | 0.042 (5) | 0.051 (5) | 0.040 (5) | −0.006 (4) | −0.002 (4) | −0.005 (4) |
C14 | 0.039 (4) | 0.058 (5) | 0.034 (5) | 0.004 (4) | −0.009 (3) | −0.016 (4) |
C25 | 0.037 (4) | 0.039 (4) | 0.044 (5) | 0.003 (3) | −0.010 (4) | −0.016 (4) |
C24 | 0.043 (5) | 0.045 (5) | 0.046 (5) | −0.002 (4) | −0.019 (4) | 0.011 (4) |
C13 | 0.055 (5) | 0.047 (5) | 0.061 (6) | 0.005 (4) | −0.001 (4) | −0.031 (4) |
C3 | 0.047 (5) | 0.046 (5) | 0.055 (6) | 0.002 (4) | −0.018 (4) | −0.005 (4) |
C26 | 0.030 (4) | 0.048 (5) | 0.054 (5) | 0.003 (4) | −0.006 (4) | 0.003 (4) |
C30 | 0.052 (5) | 0.057 (5) | 0.049 (6) | −0.012 (4) | −0.007 (4) | 0.012 (4) |
C15 | 0.041 (5) | 0.065 (6) | 0.053 (6) | 0.005 (4) | −0.002 (4) | −0.028 (5) |
C19 | 0.041 (5) | 0.046 (5) | 0.082 (7) | −0.005 (4) | −0.008 (5) | −0.011 (5) |
C8 | 0.052 (5) | 0.080 (7) | 0.039 (5) | 0.010 (5) | −0.003 (4) | −0.013 (5) |
C4 | 0.053 (5) | 0.062 (6) | 0.041 (5) | 0.013 (4) | −0.014 (4) | −0.003 (4) |
C2 | 0.054 (5) | 0.073 (6) | 0.029 (4) | 0.005 (4) | −0.004 (4) | 0.007 (4) |
C10 | 0.077 (7) | 0.124 (10) | 0.087 (8) | 0.017 (7) | 0.004 (6) | −0.053 (8) |
C9 | 0.058 (7) | 0.146 (11) | 0.108 (10) | −0.011 (7) | 0.012 (6) | −0.032 (8) |
C5 | 0.076 (8) | 0.103 (9) | 0.116 (10) | 0.025 (7) | −0.040 (7) | 0.005 (7) |
C6 | 0.094 (8) | 0.132 (10) | 0.066 (7) | 0.048 (7) | −0.027 (6) | 0.011 (7) |
C11 | 0.096 (9) | 0.178 (13) | 0.053 (7) | 0.030 (8) | 0.008 (6) | −0.021 (8) |
C7 | 0.133 (10) | 0.087 (8) | 0.111 (10) | 0.052 (7) | −0.070 (8) | −0.031 (7) |
O9 | 0.062 (4) | 0.068 (4) | 0.105 (6) | −0.016 (3) | −0.025 (4) | −0.029 (4) |
N1 | 0.046 (4) | 0.057 (5) | 0.049 (4) | −0.006 (4) | −0.016 (3) | −0.007 (4) |
C16A | 0.10 (5) | 0.11 (4) | 0.21 (12) | 0.03 (3) | 0.05 (6) | −0.05 (5) |
C17A | 0.07 (3) | 0.36 (12) | 0.048 (14) | 0.07 (5) | 0.031 (18) | 0.02 (5) |
C18A | 0.052 (10) | 0.14 (4) | 0.10 (3) | 0.00 (2) | 0.00 (2) | −0.04 (2) |
C16B | 0.10 (5) | 0.11 (4) | 0.21 (12) | 0.03 (3) | 0.05 (6) | −0.05 (5) |
C17B | 0.07 (3) | 0.36 (12) | 0.048 (14) | 0.07 (5) | 0.031 (18) | 0.02 (5) |
C18B | 0.052 (10) | 0.14 (4) | 0.10 (3) | 0.00 (2) | 0.00 (2) | −0.04 (2) |
C20A | 0.127 (19) | 0.100 (16) | 0.063 (9) | −0.065 (12) | 0.002 (13) | 0.019 (12) |
C21A | 0.076 (13) | 0.052 (14) | 0.23 (4) | −0.020 (10) | 0.01 (2) | 0.004 (18) |
C22A | 0.111 (13) | 0.102 (13) | 0.103 (19) | −0.049 (11) | −0.041 (18) | −0.004 (16) |
C20B | 0.127 (19) | 0.100 (16) | 0.063 (9) | −0.065 (12) | 0.002 (13) | 0.019 (12) |
C21B | 0.076 (13) | 0.052 (14) | 0.23 (4) | −0.020 (10) | 0.01 (2) | 0.004 (18) |
C22B | 0.111 (13) | 0.102 (13) | 0.103 (19) | −0.049 (11) | −0.041 (18) | −0.004 (16) |
C27A | 0.046 (8) | 0.19 (4) | 0.07 (2) | 0.04 (2) | −0.010 (12) | −0.003 (17) |
C28A | 0.026 (7) | 0.128 (15) | 0.23 (4) | −0.004 (8) | −0.01 (2) | −0.08 (3) |
C29A | 0.024 (7) | 0.11 (2) | 0.16 (3) | 0.014 (14) | 0.009 (11) | 0.040 (19) |
C27B | 0.046 (8) | 0.19 (4) | 0.07 (2) | 0.04 (2) | −0.010 (12) | −0.003 (17) |
C28B | 0.026 (7) | 0.128 (15) | 0.23 (4) | −0.004 (8) | −0.01 (2) | −0.08 (3) |
C29B | 0.024 (7) | 0.11 (2) | 0.16 (3) | 0.014 (14) | 0.009 (11) | 0.040 (19) |
C31A | 0.11 (4) | 0.08 (3) | 0.100 (11) | −0.04 (3) | 0.04 (2) | 0.01 (3) |
C32A | 0.13 (2) | 0.096 (17) | 0.058 (13) | −0.049 (18) | 0.053 (17) | −0.012 (12) |
C33A | 0.082 (17) | 0.14 (3) | 0.09 (2) | −0.027 (15) | −0.001 (14) | 0.072 (18) |
C31B | 0.11 (4) | 0.08 (3) | 0.100 (11) | −0.04 (3) | 0.04 (2) | 0.01 (3) |
C32B | 0.13 (2) | 0.096 (17) | 0.058 (13) | −0.049 (18) | 0.053 (17) | −0.012 (12) |
C33B | 0.082 (17) | 0.14 (3) | 0.09 (2) | −0.027 (15) | −0.001 (14) | 0.072 (18) |
Hf1—O3 | 2.098 (5) | C26—C28B | 1.47 (4) |
Hf1—O6 | 2.132 (5) | C26—C29B | 1.47 (4) |
Hf1—O1 | 2.134 (5) | C26—C29A | 1.51 (3) |
Hf1—O5 | 2.136 (5) | C26—C27A | 1.51 (3) |
Hf1—O4 | 2.147 (5) | C26—C28A | 1.53 (3) |
Hf1—O2 | 2.165 (5) | C30—C32B | 1.37 (3) |
Hf1—O8 | 2.297 (5) | C30—C31A | 1.50 (7) |
Hf1—O7 | 2.337 (5) | C30—C31B | 1.53 (11) |
Hf1—N1 | 2.748 (8) | C30—C33B | 1.53 (4) |
O4—C14 | 1.246 (8) | C30—C33A | 1.54 (3) |
O6—C25 | 1.247 (8) | C30—C32A | 1.55 (2) |
O1—C1 | 1.253 (9) | C15—C17A | 1.43 (8) |
O5—C23 | 1.244 (8) | C15—C18B | 1.45 (7) |
O3—C12 | 1.267 (8) | C15—C17B | 1.46 (13) |
O2—C3 | 1.248 (9) | C15—C18A | 1.48 (5) |
O7—N1 | 1.263 (8) | C15—C16B | 1.5 (2) |
O8—N1 | 1.254 (8) | C15—C16A | 1.57 (13) |
C23—C24 | 1.358 (10) | C19—C22B | 1.36 (4) |
C23—C30 | 1.546 (10) | C19—C21A | 1.48 (3) |
C12—C13 | 1.365 (10) | C19—C20B | 1.49 (3) |
C12—C19 | 1.532 (11) | C19—C21B | 1.52 (5) |
C1—C2 | 1.360 (10) | C19—C22A | 1.55 (2) |
C1—C8 | 1.532 (10) | C19—C20A | 1.58 (2) |
C14—C13 | 1.394 (11) | C8—C11 | 1.475 (12) |
C14—C15 | 1.519 (10) | C8—C10 | 1.475 (13) |
C25—C24 | 1.407 (10) | C8—C9 | 1.490 (13) |
C25—C26 | 1.519 (10) | C4—C7 | 1.473 (12) |
C3—C2 | 1.403 (10) | C4—C5 | 1.515 (13) |
C3—C4 | 1.506 (10) | C4—C6 | 1.519 (12) |
C26—C27B | 1.43 (5) | O9—N1 | 1.204 (8) |
O3—Hf1—O6 | 76.81 (19) | C25—C26—C28A | 106.1 (11) |
O3—Hf1—O1 | 85.63 (19) | C32B—C30—C31A | 137 (3) |
O6—Hf1—O1 | 75.40 (19) | C32B—C30—C31B | 122 (3) |
O3—Hf1—O5 | 111.9 (2) | C31A—C30—C31B | 25 (2) |
O6—Hf1—O5 | 75.42 (18) | C32B—C30—C33B | 110.0 (19) |
O1—Hf1—O5 | 141.04 (18) | C31A—C30—C33B | 74 (2) |
O3—Hf1—O4 | 76.85 (19) | C31B—C30—C33B | 98 (2) |
O6—Hf1—O4 | 126.77 (19) | C32B—C30—C33A | 75 (2) |
O1—Hf1—O4 | 146.00 (18) | C31A—C30—C33A | 108 (2) |
O5—Hf1—O4 | 72.95 (19) | C31B—C30—C33A | 129 (3) |
O3—Hf1—O2 | 84.3 (2) | C33B—C30—C33A | 37.2 (15) |
O6—Hf1—O2 | 145.59 (19) | C32B—C30—C23 | 109.7 (15) |
O1—Hf1—O2 | 74.68 (19) | C31A—C30—C23 | 108 (2) |
O5—Hf1—O2 | 138.87 (19) | C31B—C30—C23 | 106 (3) |
O4—Hf1—O2 | 74.78 (19) | C33B—C30—C23 | 110.5 (17) |
O3—Hf1—O8 | 152.09 (19) | C33A—C30—C23 | 112.0 (13) |
O6—Hf1—O8 | 130.6 (2) | C32B—C30—C32A | 42.2 (14) |
O1—Hf1—O8 | 104.6 (2) | C31A—C30—C32A | 105.8 (19) |
O5—Hf1—O8 | 76.35 (19) | C31B—C30—C32A | 84 (2) |
O4—Hf1—O8 | 80.7 (2) | C33B—C30—C32A | 138.2 (18) |
O2—Hf1—O8 | 73.9 (2) | C33A—C30—C32A | 113.3 (17) |
O3—Hf1—O7 | 152.26 (19) | C23—C30—C32A | 109.1 (11) |
O6—Hf1—O7 | 80.2 (2) | C17A—C15—C18B | 86 (4) |
O1—Hf1—O7 | 73.61 (19) | C17A—C15—C17B | 38 (7) |
O5—Hf1—O7 | 76.5 (2) | C18B—C15—C17B | 121 (4) |
O4—Hf1—O7 | 130.17 (18) | C17A—C15—C18A | 114 (4) |
O2—Hf1—O7 | 106.9 (2) | C18B—C15—C18A | 31 (2) |
O8—Hf1—O7 | 54.15 (19) | C17B—C15—C18A | 140 (4) |
O3—Hf1—N1 | 174.65 (19) | C17A—C15—C14 | 111 (3) |
O6—Hf1—N1 | 105.4 (2) | C18B—C15—C14 | 110 (3) |
O1—Hf1—N1 | 90.2 (2) | C17B—C15—C14 | 108 (4) |
O5—Hf1—N1 | 73.4 (2) | C18A—C15—C14 | 110 (2) |
O4—Hf1—N1 | 105.1 (2) | C17A—C15—C16B | 131 (6) |
O2—Hf1—N1 | 91.3 (2) | C18B—C15—C16B | 105 (6) |
O8—Hf1—N1 | 26.95 (17) | C17B—C15—C16B | 102 (6) |
O7—Hf1—N1 | 27.27 (18) | C18A—C15—C16B | 76 (6) |
C14—O4—Hf1 | 133.9 (5) | C14—C15—C16B | 110 (6) |
C25—O6—Hf1 | 137.7 (5) | C17A—C15—C16A | 108 (6) |
C1—O1—Hf1 | 139.5 (5) | C18B—C15—C16A | 124 (5) |
C23—O5—Hf1 | 137.1 (5) | C17B—C15—C16A | 75 (6) |
C12—O3—Hf1 | 135.0 (5) | C18A—C15—C16A | 101 (5) |
C3—O2—Hf1 | 137.8 (5) | C14—C15—C16A | 114 (5) |
N1—O7—Hf1 | 94.8 (4) | C16B—C15—C16A | 28 (8) |
N1—O8—Hf1 | 97.0 (4) | C22B—C19—C21A | 129.7 (19) |
O5—C23—C24 | 123.4 (7) | C22B—C19—C20B | 108 (2) |
O5—C23—C30 | 114.6 (6) | C21A—C19—C20B | 63.7 (17) |
C24—C23—C30 | 122.0 (7) | C22B—C19—C21B | 111 (2) |
O3—C12—C13 | 122.7 (7) | C21A—C19—C21B | 44.7 (17) |
O3—C12—C19 | 113.3 (7) | C20B—C19—C21B | 108 (2) |
C13—C12—C19 | 124.0 (7) | C22B—C19—C12 | 114.0 (16) |
O1—C1—C2 | 122.4 (7) | C21A—C19—C12 | 115.9 (11) |
O1—C1—C8 | 116.1 (7) | C20B—C19—C12 | 106.0 (13) |
C2—C1—C8 | 121.5 (7) | C21B—C19—C12 | 109.4 (16) |
O4—C14—C13 | 122.9 (7) | C22B—C19—C22A | 39.3 (15) |
O4—C14—C15 | 115.0 (7) | C21A—C19—C22A | 115.9 (16) |
C13—C14—C15 | 122.0 (7) | C20B—C19—C22A | 141.6 (16) |
O6—C25—C24 | 122.1 (7) | C21B—C19—C22A | 78.0 (19) |
O6—C25—C26 | 114.5 (7) | C12—C19—C22A | 107.3 (10) |
C24—C25—C26 | 123.4 (7) | C22B—C19—C20A | 61.0 (15) |
C23—C24—C25 | 122.9 (7) | C21A—C19—C20A | 108.5 (15) |
C12—C13—C14 | 123.7 (7) | C20B—C19—C20A | 51.1 (14) |
O2—C3—C2 | 122.3 (7) | C21B—C19—C20A | 141.5 (17) |
O2—C3—C4 | 114.7 (7) | C12—C19—C20A | 107.8 (9) |
C2—C3—C4 | 122.9 (8) | C22A—C19—C20A | 100.1 (14) |
C27B—C26—C28B | 102 (2) | C11—C8—C10 | 106.4 (9) |
C27B—C26—C29B | 112.5 (19) | C11—C8—C9 | 111.1 (9) |
C28B—C26—C29B | 105.1 (19) | C10—C8—C9 | 109.2 (9) |
C27B—C26—C29A | 73.3 (16) | C11—C8—C1 | 114.5 (8) |
C28B—C26—C29A | 134.9 (17) | C10—C8—C1 | 107.8 (7) |
C29B—C26—C29A | 44.4 (15) | C9—C8—C1 | 107.8 (7) |
C27B—C26—C27A | 35.0 (19) | C7—C4—C3 | 107.6 (7) |
C28B—C26—C27A | 69.9 (19) | C7—C4—C5 | 110.7 (9) |
C29B—C26—C27A | 133.3 (17) | C3—C4—C5 | 107.6 (7) |
C29A—C26—C27A | 105.4 (16) | C7—C4—C6 | 110.7 (9) |
C27B—C26—C25 | 110.0 (19) | C3—C4—C6 | 114.9 (7) |
C28B—C26—C25 | 111.1 (14) | C5—C4—C6 | 105.3 (8) |
C29B—C26—C25 | 115.0 (14) | C1—C2—C3 | 123.3 (7) |
C29A—C26—C25 | 112.4 (11) | O9—N1—O8 | 123.1 (7) |
C27A—C26—C25 | 109.6 (13) | O9—N1—O7 | 123.0 (7) |
C27B—C26—C28A | 139 (2) | O8—N1—O7 | 113.8 (7) |
C28B—C26—C28A | 45.7 (16) | O9—N1—Hf1 | 176.0 (6) |
C29B—C26—C28A | 66.4 (17) | O8—N1—Hf1 | 56.1 (4) |
C29A—C26—C28A | 109.5 (17) | O7—N1—Hf1 | 57.9 (4) |
C27A—C26—C28A | 114.0 (19) |