Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805021276/cf6434sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805021276/cf6434Isup2.hkl |
CCDC reference: 282262
Data collection: XDS (Kabsch, 1988); cell refinement: XDS; data reduction: XDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: PLATON (Spek, 2003).
Na4[Ti(C7H4O3)3]2·11H2O | F(000) = 2384 |
Mr = 1180.37 | Dx = 1.555 Mg m−3 Dm = 1.60 Mg m−3 Dm measured by flotation in benzene/bromoform |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 25 reflections |
a = 17.572 (3) Å | θ = 2.2–25.0° |
b = 9.588 (5) Å | µ = 0.45 mm−1 |
c = 30.126 (3) Å | T = 293 K |
β = 96.60 (2)° | Rhombic, yellow |
V = 5042 (3) Å3 | 0.25 × 0.20 × 0.15 mm |
Z = 4 |
Enraf–Nonius CAD-4 diffractometer | Rint = 0.030 |
Radiation source: fine-focus sealed tube | θmax = 25.0°, θmin = 2.2° |
Graphite monochromator | h = −20→20 |
ω–2θ scans | k = 0→11 |
9046 measured reflections | l = 0→35 |
8865 independent reflections | 3 standard reflections every 120 min |
4399 reflections with I > 2σ(I) | intensity decay: none |
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)] = 0.063 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.170 | H-atom parameters constrained |
S = 0.93 | w = 1/[σ2(Fo2) + (0.083P)2] where P = (Fo2 + 2Fc2)/3 |
8865 reflections | (Δ/σ)max < 0.001 |
706 parameters | Δρmax = 0.85 e Å−3 |
30 restraints | Δρmin = −0.38 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) | |
TiA | 0.18895 (5) | 0.54240 (11) | 0.39115 (3) | 0.0263 (3) | |
TiB | −0.19990 (5) | 0.53002 (11) | 0.10507 (3) | 0.0247 (2) | |
Na1 | −0.16491 (12) | 0.5293 (2) | 0.28684 (7) | 0.0359 (5) | |
Na2 | 0.30317 (13) | 0.1739 (3) | 0.23632 (7) | 0.0386 (6) | |
Na3 | 0.13705 (13) | 0.2949 (3) | 0.28485 (8) | 0.0463 (7) | |
Na4 | −0.16003 (15) | 0.8723 (3) | 0.24697 (8) | 0.0511 (7) | |
O1A | 0.1450 (2) | 0.4162 (4) | 0.42682 (12) | 0.0336 (10) | |
O2A | 0.08239 (19) | 0.5402 (4) | 0.35334 (12) | 0.0335 (9) | |
O4A | 0.2068 (2) | 0.6886 (4) | 0.34463 (11) | 0.0338 (10) | |
O3A | 0.1748 (2) | 0.6957 (4) | 0.42763 (11) | 0.0302 (9) | |
O6A | 0.2173 (2) | 0.4080 (4) | 0.34447 (12) | 0.0354 (10) | |
O5A | 0.29180 (19) | 0.5235 (4) | 0.41497 (12) | 0.0343 (10) | |
O7A | −0.0385 (2) | 0.4880 (4) | 0.33163 (13) | 0.0412 (11) | |
O8A | 0.2173 (2) | 0.8877 (5) | 0.31055 (13) | 0.0467 (12) | |
O9A | 0.2806 (2) | 0.2855 (5) | 0.29957 (13) | 0.0458 (11) | |
C1A | 0.0725 (3) | 0.3979 (6) | 0.43678 (18) | 0.0311 (13) | |
C2A | 0.0606 (4) | 0.3414 (7) | 0.4777 (2) | 0.0428 (16) | |
H2A | 0.1025 | 0.3131 | 0.4974 | 0.051* | |
C3A | −0.0127 (4) | 0.3264 (7) | 0.4899 (2) | 0.0500 (18) | |
H3A | −0.0197 | 0.2902 | 0.5177 | 0.060* | |
C4A | −0.0752 (4) | 0.3652 (7) | 0.4605 (2) | 0.0540 (19) | |
H4A | −0.1245 | 0.3566 | 0.4686 | 0.065* | |
C5A | −0.0642 (4) | 0.4159 (7) | 0.4200 (2) | 0.0459 (17) | |
H5A | −0.1068 | 0.4387 | 0.4000 | 0.055* | |
C6A | 0.0085 (3) | 0.4355 (6) | 0.40674 (19) | 0.0345 (14) | |
C7A | 0.0175 (3) | 0.4893 (6) | 0.36133 (18) | 0.0309 (14) | |
C14A | 0.2146 (3) | 0.8231 (7) | 0.34586 (18) | 0.0323 (14) | |
C13A | 0.2202 (3) | 0.8949 (6) | 0.38907 (18) | 0.0274 (13) | |
C12A | 0.2430 (3) | 1.0348 (7) | 0.3920 (2) | 0.0398 (15) | |
H12A | 0.2552 | 1.0799 | 0.3664 | 0.048* | |
C11A | 0.2477 (4) | 1.1074 (7) | 0.4316 (2) | 0.0449 (17) | |
H11A | 0.2631 | 1.2003 | 0.4328 | 0.054* | |
C10A | 0.2293 (3) | 1.0404 (7) | 0.4694 (2) | 0.0440 (16) | |
H10A | 0.2325 | 1.0889 | 0.4962 | 0.053* | |
C9A | 0.2061 (3) | 0.9031 (6) | 0.46809 (19) | 0.0299 (13) | |
H9A | 0.1941 | 0.8597 | 0.4940 | 0.036* | |
C8A | 0.2008 (3) | 0.8291 (6) | 0.42804 (17) | 0.0256 (13) | |
C21A | 0.2813 (3) | 0.3562 (6) | 0.33387 (19) | 0.0320 (14) | |
C20A | 0.3530 (3) | 0.3799 (6) | 0.36400 (18) | 0.0313 (14) | |
C19A | 0.4208 (3) | 0.3164 (7) | 0.3536 (2) | 0.0468 (17) | |
H19A | 0.4201 | 0.2589 | 0.3287 | 0.056* | |
C18A | 0.4891 (4) | 0.3401 (8) | 0.3808 (3) | 0.059 (2) | |
H18A | 0.5342 | 0.2998 | 0.3737 | 0.071* | |
C17A | 0.4904 (4) | 0.4222 (8) | 0.4181 (2) | 0.058 (2) | |
H17A | 0.5362 | 0.4365 | 0.4362 | 0.069* | |
C16A | 0.4243 (3) | 0.4833 (7) | 0.4286 (2) | 0.0439 (17) | |
H16A | 0.4260 | 0.5398 | 0.4538 | 0.053* | |
C15A | 0.3556 (3) | 0.4630 (6) | 0.40276 (18) | 0.0314 (13) | |
O2B | −0.2350 (2) | 0.3895 (4) | 0.14944 (12) | 0.0304 (9) | |
O1B | −0.29985 (18) | 0.5124 (4) | 0.07624 (12) | 0.0333 (10) | |
O3B | −0.1767 (2) | 0.6814 (4) | 0.07020 (11) | 0.0298 (9) | |
O4B | −0.2268 (2) | 0.6763 (4) | 0.14936 (12) | 0.0328 (9) | |
O5B | −0.1517 (2) | 0.4056 (4) | 0.07074 (12) | 0.0297 (9) | |
O6B | −0.10039 (19) | 0.5237 (4) | 0.14735 (11) | 0.0292 (9) | |
O7B | −0.3075 (2) | 0.2559 (4) | 0.18693 (13) | 0.0366 (10) | |
O8B | −0.2469 (2) | 0.8781 (4) | 0.18091 (13) | 0.0420 (11) | |
O9B | 0.0162 (2) | 0.4631 (6) | 0.17464 (14) | 0.0622 (15) | |
C7B | −0.3007 (3) | 0.3365 (6) | 0.15548 (17) | 0.0256 (12) | |
C6B | −0.3700 (3) | 0.3769 (6) | 0.12475 (18) | 0.0273 (13) | |
C5B | −0.4416 (3) | 0.3287 (6) | 0.1336 (2) | 0.0374 (15) | |
H5B | −0.4446 | 0.2683 | 0.1575 | 0.045* | |
C4B | −0.5072 (3) | 0.3674 (7) | 0.1082 (2) | 0.0481 (18) | |
H4B | −0.5544 | 0.3350 | 0.1150 | 0.058* | |
C3B | −0.5032 (3) | 0.4567 (7) | 0.0716 (2) | 0.0456 (17) | |
H3B | −0.5479 | 0.4860 | 0.0546 | 0.055* | |
C2B | −0.4329 (3) | 0.5008 (6) | 0.0608 (2) | 0.0399 (16) | |
H2B | −0.4300 | 0.5571 | 0.0359 | 0.048* | |
C1B | −0.3666 (3) | 0.4615 (6) | 0.08708 (17) | 0.0274 (12) | |
C14B | −0.2326 (3) | 0.8111 (6) | 0.14769 (17) | 0.0288 (13) | |
C13B | −0.2218 (3) | 0.8850 (6) | 0.10549 (18) | 0.0276 (13) | |
C8B | −0.1977 (3) | 0.8158 (6) | 0.06870 (16) | 0.0242 (12) | |
C9B | −0.1954 (3) | 0.8897 (6) | 0.02876 (18) | 0.0322 (14) | |
H9B | −0.1814 | 0.8435 | 0.0038 | 0.039* | |
C10B | −0.2134 (4) | 1.0294 (7) | 0.0257 (2) | 0.0443 (16) | |
H10B | −0.2118 | 1.0769 | −0.0011 | 0.053* | |
C11B | −0.2338 (4) | 1.0986 (7) | 0.0629 (2) | 0.0475 (17) | |
H11B | −0.2443 | 1.1937 | 0.0614 | 0.057* | |
C12B | −0.2387 (4) | 1.0267 (7) | 0.1022 (2) | 0.0417 (16) | |
H12B | −0.2535 | 1.0736 | 0.1268 | 0.050* | |
C21B | −0.0343 (3) | 0.4717 (7) | 0.14229 (18) | 0.0337 (14) | |
C20B | −0.0182 (3) | 0.4250 (6) | 0.09775 (18) | 0.0337 (14) | |
C15B | −0.0775 (3) | 0.3896 (6) | 0.06392 (18) | 0.0308 (13) | |
C16B | −0.0587 (4) | 0.3392 (7) | 0.0234 (2) | 0.0433 (16) | |
H16B | −0.0975 | 0.3130 | 0.0014 | 0.052* | |
C17B | 0.0163 (4) | 0.3274 (7) | 0.0153 (2) | 0.0526 (19) | |
H17B | 0.0283 | 0.2948 | −0.0122 | 0.063* | |
C18B | 0.0742 (4) | 0.3647 (8) | 0.0485 (2) | 0.057 (2) | |
H18B | 0.1250 | 0.3598 | 0.0427 | 0.069* | |
C19B | 0.0583 (3) | 0.4078 (8) | 0.0889 (2) | 0.0506 (19) | |
H19B | 0.0982 | 0.4264 | 0.1112 | 0.061* | |
O1W | 0.1570 (2) | 0.4647 (4) | 0.22722 (13) | 0.0416 (10) | |
O2W | 0.4414 (2) | 0.2163 (5) | 0.22657 (14) | 0.0485 (12) | |
O3W | 0.0075 (2) | 0.3553 (5) | 0.25771 (14) | 0.0561 (13) | |
O4W | −0.1514 (2) | 0.3234 (4) | 0.23677 (13) | 0.0441 (11) | |
O5W | −0.2773 (2) | 0.5801 (4) | 0.23243 (12) | 0.0359 (10) | |
O6W | −0.0946 (2) | 0.6620 (4) | 0.23287 (13) | 0.0377 (10) | |
O7W | 0.1683 (2) | 0.0975 (5) | 0.23980 (16) | 0.0560 (13) | |
O8W | −0.0321 (4) | 0.9879 (7) | 0.2588 (2) | 0.108 (2) | |
O9W | 0.0853 (4) | 0.1635 (7) | 0.3406 (2) | 0.106 (2) | |
O10A | 0.065 (2) | 0.173 (4) | 0.1648 (12) | 0.064 (11) | 0.26 (5) |
O10B | 0.0317 (13) | 0.1370 (15) | 0.1796 (6) | 0.094 (5) | 0.74 (5) |
O11W | −0.0724 (4) | 0.1780 (8) | 0.3346 (2) | 0.127 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
TiA | 0.0264 (5) | 0.0297 (6) | 0.0226 (5) | 0.0009 (5) | 0.0028 (4) | −0.0015 (5) |
TiB | 0.0228 (5) | 0.0284 (6) | 0.0232 (5) | 0.0008 (5) | 0.0034 (4) | 0.0002 (5) |
Na1 | 0.0406 (12) | 0.0303 (13) | 0.0370 (13) | −0.0004 (11) | 0.0055 (10) | −0.0033 (11) |
Na2 | 0.0472 (14) | 0.0427 (15) | 0.0271 (12) | 0.0082 (12) | 0.0089 (10) | 0.0031 (11) |
Na3 | 0.0372 (13) | 0.0520 (17) | 0.0486 (15) | 0.0012 (12) | 0.0007 (11) | −0.0015 (13) |
Na4 | 0.0628 (16) | 0.0535 (18) | 0.0369 (14) | 0.0184 (14) | 0.0052 (12) | −0.0014 (13) |
O1A | 0.039 (2) | 0.031 (2) | 0.032 (2) | 0.0000 (19) | 0.0064 (18) | 0.0065 (18) |
O2A | 0.027 (2) | 0.042 (3) | 0.031 (2) | −0.003 (2) | 0.0014 (16) | 0.002 (2) |
O4A | 0.045 (2) | 0.036 (3) | 0.021 (2) | −0.006 (2) | 0.0068 (17) | −0.0031 (19) |
O3A | 0.033 (2) | 0.036 (3) | 0.023 (2) | −0.0009 (18) | 0.0069 (16) | 0.0023 (18) |
O6A | 0.032 (2) | 0.040 (3) | 0.034 (2) | 0.0047 (19) | 0.0027 (18) | −0.011 (2) |
O5A | 0.0239 (19) | 0.047 (3) | 0.031 (2) | 0.0038 (19) | −0.0002 (16) | −0.005 (2) |
O7A | 0.031 (2) | 0.055 (3) | 0.036 (2) | 0.000 (2) | −0.0025 (18) | −0.003 (2) |
O8A | 0.068 (3) | 0.047 (3) | 0.026 (2) | −0.010 (2) | 0.007 (2) | 0.010 (2) |
O9A | 0.046 (3) | 0.053 (3) | 0.038 (2) | 0.003 (2) | 0.006 (2) | −0.017 (2) |
C1A | 0.038 (3) | 0.024 (3) | 0.032 (3) | −0.003 (3) | 0.009 (3) | −0.003 (3) |
C2A | 0.054 (4) | 0.039 (4) | 0.036 (4) | −0.003 (3) | 0.009 (3) | 0.003 (3) |
C3A | 0.069 (5) | 0.048 (5) | 0.036 (4) | −0.012 (4) | 0.017 (4) | −0.001 (4) |
C4A | 0.052 (4) | 0.054 (5) | 0.061 (5) | −0.020 (4) | 0.030 (4) | −0.004 (4) |
C5A | 0.042 (4) | 0.051 (4) | 0.047 (4) | −0.002 (3) | 0.013 (3) | −0.002 (3) |
C6A | 0.038 (3) | 0.033 (4) | 0.033 (3) | −0.006 (3) | 0.007 (3) | −0.006 (3) |
C7A | 0.032 (3) | 0.030 (4) | 0.030 (3) | −0.001 (3) | 0.000 (2) | −0.005 (3) |
C14A | 0.032 (3) | 0.037 (4) | 0.029 (3) | −0.007 (3) | 0.010 (3) | −0.004 (3) |
C13A | 0.030 (3) | 0.023 (3) | 0.029 (3) | 0.004 (3) | 0.004 (2) | 0.003 (3) |
C12A | 0.049 (4) | 0.037 (4) | 0.033 (3) | −0.005 (3) | 0.004 (3) | 0.004 (3) |
C11A | 0.057 (4) | 0.024 (4) | 0.051 (4) | −0.003 (3) | −0.001 (3) | −0.001 (3) |
C10A | 0.046 (4) | 0.045 (4) | 0.039 (4) | 0.008 (3) | −0.001 (3) | −0.009 (4) |
C9A | 0.033 (3) | 0.028 (3) | 0.028 (3) | 0.005 (3) | 0.000 (2) | −0.002 (3) |
C8A | 0.020 (3) | 0.027 (3) | 0.030 (3) | 0.002 (2) | 0.005 (2) | −0.003 (3) |
C21A | 0.037 (3) | 0.026 (3) | 0.033 (3) | −0.001 (3) | 0.004 (3) | −0.001 (3) |
C20A | 0.038 (3) | 0.030 (4) | 0.027 (3) | 0.004 (3) | 0.010 (3) | 0.009 (3) |
C19A | 0.040 (4) | 0.051 (4) | 0.049 (4) | 0.008 (3) | 0.007 (3) | −0.014 (4) |
C18A | 0.040 (4) | 0.057 (5) | 0.079 (5) | 0.015 (4) | 0.003 (4) | −0.004 (4) |
C17A | 0.034 (4) | 0.066 (5) | 0.070 (5) | 0.012 (4) | −0.008 (3) | −0.004 (4) |
C16A | 0.035 (3) | 0.056 (5) | 0.038 (3) | 0.004 (3) | −0.004 (3) | −0.016 (3) |
C15A | 0.031 (3) | 0.033 (3) | 0.029 (3) | 0.005 (3) | −0.002 (2) | 0.000 (3) |
O2B | 0.026 (2) | 0.038 (2) | 0.027 (2) | 0.0015 (18) | 0.0016 (16) | 0.0087 (19) |
O1B | 0.0196 (18) | 0.051 (3) | 0.029 (2) | −0.0001 (18) | 0.0014 (15) | 0.0122 (19) |
O3B | 0.036 (2) | 0.028 (2) | 0.027 (2) | 0.0011 (18) | 0.0105 (17) | 0.0032 (18) |
O4B | 0.046 (2) | 0.027 (2) | 0.026 (2) | 0.007 (2) | 0.0110 (18) | 0.0020 (19) |
O5B | 0.027 (2) | 0.031 (2) | 0.032 (2) | −0.0006 (17) | 0.0045 (16) | −0.0058 (18) |
O6B | 0.0242 (19) | 0.037 (2) | 0.0258 (19) | 0.0030 (18) | 0.0020 (15) | −0.0064 (18) |
O7B | 0.040 (2) | 0.035 (2) | 0.035 (2) | −0.0057 (19) | 0.0068 (18) | 0.011 (2) |
O8B | 0.064 (3) | 0.035 (3) | 0.029 (2) | 0.012 (2) | 0.015 (2) | −0.002 (2) |
O9B | 0.038 (2) | 0.110 (4) | 0.035 (2) | 0.021 (3) | −0.010 (2) | −0.006 (3) |
C7B | 0.029 (3) | 0.022 (3) | 0.027 (3) | −0.001 (2) | 0.004 (2) | 0.001 (3) |
C6B | 0.027 (3) | 0.025 (3) | 0.030 (3) | −0.001 (2) | 0.004 (2) | −0.001 (3) |
C5B | 0.035 (3) | 0.034 (4) | 0.042 (4) | −0.003 (3) | 0.002 (3) | 0.005 (3) |
C4B | 0.021 (3) | 0.062 (5) | 0.061 (4) | −0.012 (3) | 0.004 (3) | −0.005 (4) |
C3B | 0.024 (3) | 0.057 (5) | 0.054 (4) | 0.002 (3) | −0.007 (3) | 0.006 (4) |
C2B | 0.033 (3) | 0.051 (5) | 0.034 (3) | −0.001 (3) | −0.007 (3) | 0.009 (3) |
C1B | 0.027 (3) | 0.031 (3) | 0.024 (3) | −0.003 (3) | 0.003 (2) | 0.000 (3) |
C14B | 0.030 (3) | 0.034 (4) | 0.022 (3) | 0.001 (3) | 0.004 (2) | −0.003 (3) |
C13B | 0.033 (3) | 0.024 (3) | 0.026 (3) | −0.002 (3) | 0.005 (2) | −0.004 (3) |
C8B | 0.019 (3) | 0.033 (4) | 0.021 (3) | −0.001 (2) | 0.001 (2) | −0.002 (3) |
C9B | 0.036 (3) | 0.037 (4) | 0.024 (3) | −0.010 (3) | 0.006 (2) | −0.003 (3) |
C10B | 0.063 (4) | 0.035 (4) | 0.034 (3) | −0.011 (4) | 0.003 (3) | 0.006 (3) |
C11B | 0.064 (4) | 0.028 (4) | 0.049 (4) | 0.003 (3) | 0.004 (3) | −0.005 (3) |
C12B | 0.065 (4) | 0.028 (4) | 0.034 (3) | 0.001 (3) | 0.012 (3) | −0.001 (3) |
C21B | 0.034 (3) | 0.038 (4) | 0.028 (3) | −0.002 (3) | 0.003 (3) | 0.002 (3) |
C20B | 0.032 (3) | 0.040 (4) | 0.030 (3) | 0.002 (3) | 0.004 (2) | −0.001 (3) |
C15B | 0.026 (3) | 0.032 (4) | 0.034 (3) | 0.003 (3) | 0.005 (2) | −0.001 (3) |
C16B | 0.049 (4) | 0.049 (4) | 0.032 (3) | 0.001 (3) | 0.006 (3) | −0.006 (3) |
C17B | 0.056 (4) | 0.050 (5) | 0.057 (4) | 0.009 (4) | 0.031 (4) | −0.005 (4) |
C18B | 0.030 (3) | 0.073 (6) | 0.072 (5) | −0.001 (4) | 0.025 (4) | −0.010 (4) |
C19B | 0.027 (3) | 0.073 (5) | 0.052 (4) | 0.008 (3) | 0.003 (3) | −0.020 (4) |
O1W | 0.043 (2) | 0.036 (2) | 0.045 (2) | −0.001 (2) | −0.0009 (19) | −0.003 (2) |
O2W | 0.030 (2) | 0.069 (3) | 0.046 (3) | 0.003 (2) | 0.0001 (19) | 0.001 (2) |
O3W | 0.039 (2) | 0.075 (4) | 0.056 (3) | 0.003 (3) | 0.009 (2) | −0.001 (3) |
O4W | 0.046 (3) | 0.041 (3) | 0.044 (2) | −0.004 (2) | −0.002 (2) | 0.000 (2) |
O5W | 0.047 (2) | 0.027 (2) | 0.034 (2) | −0.0036 (19) | 0.0068 (18) | 0.0018 (18) |
O6W | 0.031 (2) | 0.043 (3) | 0.039 (2) | 0.0030 (19) | 0.0049 (18) | −0.006 (2) |
O7W | 0.048 (3) | 0.052 (3) | 0.069 (3) | 0.004 (2) | 0.010 (2) | −0.006 (3) |
O8W | 0.108 (4) | 0.086 (5) | 0.135 (5) | −0.026 (4) | 0.037 (4) | −0.026 (4) |
O9W | 0.109 (5) | 0.096 (5) | 0.116 (5) | 0.008 (4) | 0.028 (4) | 0.032 (4) |
O10A | 0.062 (14) | 0.058 (13) | 0.068 (13) | 0.019 (8) | −0.005 (8) | −0.009 (8) |
O10B | 0.103 (9) | 0.080 (7) | 0.094 (7) | 0.013 (6) | −0.009 (6) | −0.008 (5) |
O11W | 0.119 (5) | 0.132 (6) | 0.127 (5) | −0.016 (5) | 0.009 (4) | 0.005 (5) |
TiA—O1A | 1.846 (4) | C10A—C9A | 1.377 (8) |
TiA—O3A | 1.869 (4) | C10A—H10A | 0.930 |
TiA—O5A | 1.875 (4) | C9A—C8A | 1.394 (7) |
TiA—O6A | 2.011 (4) | C9A—H9A | 0.930 |
TiA—O4A | 2.032 (4) | C21A—C20A | 1.484 (8) |
TiA—O2A | 2.077 (4) | C20A—C19A | 1.406 (8) |
TiB—O5B | 1.847 (4) | C20A—C15A | 1.410 (8) |
TiB—O3B | 1.864 (4) | C19A—C18A | 1.392 (9) |
TiB—O1B | 1.875 (3) | C19A—H19A | 0.930 |
TiB—O4B | 2.029 (4) | C18A—C17A | 1.368 (10) |
TiB—O6B | 2.042 (3) | C18A—H18A | 0.930 |
TiB—O2B | 2.042 (4) | C17A—C16A | 1.371 (8) |
Na1—O7Bi | 2.381 (5) | C17A—H17A | 0.930 |
Na1—O8Bii | 2.407 (4) | C16A—C15A | 1.373 (7) |
Na1—O5W | 2.466 (4) | C16A—H16A | 0.930 |
Na1—O7A | 2.494 (4) | O2B—C7B | 1.293 (6) |
Na1—O6W | 2.500 (4) | O1B—C1B | 1.345 (6) |
Na1—O4W | 2.512 (5) | O3B—C8B | 1.340 (6) |
Na2—O9A | 2.260 (4) | O4B—C14B | 1.296 (7) |
Na2—O1Wiii | 2.354 (5) | O5B—C15B | 1.352 (6) |
Na2—O4Aiii | 2.429 (4) | O6B—C21B | 1.290 (6) |
Na2—O8Aiii | 2.492 (5) | O7B—C7B | 1.239 (6) |
Na2—O7W | 2.494 (5) | O7B—Na1ii | 2.381 (5) |
Na2—O2W | 2.513 (5) | O7B—Na4ii | 2.408 (5) |
Na3—O9W | 2.364 (6) | O8B—C14B | 1.239 (6) |
Na3—O3W | 2.400 (5) | O8B—Na1i | 2.407 (4) |
Na3—O6A | 2.410 (4) | O9B—C21B | 1.242 (6) |
Na3—O7W | 2.428 (5) | C7B—C6B | 1.494 (7) |
Na3—O1W | 2.435 (5) | C6B—C5B | 1.395 (7) |
Na3—O9A | 2.512 (5) | C6B—C1B | 1.402 (7) |
Na4—O8B | 2.366 (5) | C5B—C4B | 1.360 (8) |
Na4—O6W | 2.383 (5) | C5B—H5B | 0.930 |
Na4—O5Wi | 2.392 (5) | C4B—C3B | 1.404 (9) |
Na4—O7Bi | 2.408 (5) | C4B—H4B | 0.930 |
Na4—O8W | 2.495 (7) | C3B—C2B | 1.379 (8) |
O1A—C1A | 1.353 (6) | C3B—H3B | 0.930 |
O2A—C7A | 1.288 (6) | C2B—C1B | 1.383 (7) |
O4A—C14A | 1.297 (7) | C2B—H2B | 0.930 |
O4A—Na2iv | 2.429 (4) | C14B—C13B | 1.487 (7) |
O3A—C8A | 1.358 (6) | C13B—C12B | 1.392 (8) |
O6A—C21A | 1.302 (6) | C13B—C8B | 1.398 (7) |
O5A—C15A | 1.349 (6) | C8B—C9B | 1.401 (7) |
O7A—C7A | 1.252 (6) | C9B—C10B | 1.377 (8) |
O8A—C14A | 1.237 (6) | C9B—H9B | 0.930 |
O8A—Na2iv | 2.492 (5) | C10B—C11B | 1.384 (8) |
O9A—C21A | 1.235 (6) | C10B—H10B | 0.930 |
C1A—C2A | 1.384 (8) | C11B—C12B | 1.381 (8) |
C1A—C6A | 1.407 (8) | C11B—H11B | 0.930 |
C2A—C3A | 1.387 (9) | C12B—H12B | 0.930 |
C2A—H2A | 0.930 | C21B—C20B | 1.472 (8) |
C3A—C4A | 1.380 (9) | C20B—C15B | 1.413 (7) |
C3A—H3A | 0.930 | C20B—C19B | 1.410 (8) |
C4A—C5A | 1.349 (9) | C15B—C16B | 1.386 (8) |
C4A—H4A | 0.930 | C16B—C17B | 1.373 (8) |
C5A—C6A | 1.394 (8) | C16B—H16B | 0.930 |
C5A—H5A | 0.930 | C17B—C18B | 1.390 (9) |
C6A—C7A | 1.487 (8) | C17B—H17B | 0.930 |
C14A—C13A | 1.466 (7) | C18B—C19B | 1.345 (9) |
C13A—C12A | 1.399 (8) | C18B—H18B | 0.930 |
C13A—C8A | 1.409 (7) | C19B—H19B | 0.930 |
C12A—C11A | 1.375 (8) | O1W—Na2iv | 2.354 (5) |
C12A—H12A | 0.930 | O5W—Na4ii | 2.392 (5) |
C11A—C10A | 1.378 (9) | O10A—O10B | 0.84 (3) |
C11A—H11A | 0.930 | ||
O1A—TiA—O3A | 94.62 (17) | O8A—C14A—O4A | 119.2 (5) |
O1A—TiA—O5A | 99.42 (17) | O8A—C14A—C13A | 121.5 (6) |
O3A—TiA—O5A | 92.20 (17) | O4A—C14A—C13A | 119.2 (5) |
O1A—TiA—O6A | 98.09 (18) | C12A—C13A—C8A | 118.2 (5) |
O3A—TiA—O6A | 167.20 (17) | C12A—C13A—C14A | 119.7 (5) |
O5A—TiA—O6A | 84.29 (16) | C8A—C13A—C14A | 122.1 (5) |
O1A—TiA—O4A | 164.15 (17) | C11A—C12A—C13A | 121.9 (6) |
O3A—TiA—O4A | 84.52 (16) | C11A—C12A—H12A | 119.1 |
O5A—TiA—O4A | 96.44 (17) | C13A—C12A—H12A | 119.1 |
O6A—TiA—O4A | 83.65 (16) | C12A—C11A—C10A | 118.9 (6) |
O1A—TiA—O2A | 84.32 (16) | C12A—C11A—H11A | 120.5 |
O3A—TiA—O2A | 99.10 (16) | C10A—C11A—H11A | 120.5 |
O5A—TiA—O2A | 167.80 (16) | C9A—C10A—C11A | 121.3 (6) |
O6A—TiA—O2A | 83.69 (15) | C9A—C10A—H10A | 119.3 |
O4A—TiA—O2A | 80.20 (16) | C11A—C10A—H10A | 119.3 |
O5B—TiB—O3B | 92.47 (17) | C10A—C9A—C8A | 120.1 (6) |
O5B—TiB—O1B | 98.47 (17) | C10A—C9A—H9A | 120.0 |
O3B—TiB—O1B | 93.62 (17) | C8A—C9A—H9A | 120.0 |
O5B—TiB—O4B | 166.24 (16) | O3A—C8A—C9A | 118.5 (5) |
O3B—TiB—O4B | 85.12 (16) | O3A—C8A—C13A | 121.9 (5) |
O1B—TiB—O4B | 95.20 (17) | C9A—C8A—C13A | 119.6 (5) |
O5B—TiB—O6B | 85.14 (15) | O9A—C21A—O6A | 119.3 (5) |
O3B—TiB—O6B | 98.48 (16) | O9A—C21A—C20A | 121.4 (5) |
O1B—TiB—O6B | 167.23 (16) | O6A—C21A—C20A | 119.2 (5) |
O4B—TiB—O6B | 81.83 (15) | C19A—C20A—C15A | 118.8 (5) |
O5B—TiB—O2B | 97.64 (17) | C19A—C20A—C21A | 118.7 (5) |
O3B—TiB—O2B | 169.89 (16) | C15A—C20A—C21A | 122.5 (5) |
O1B—TiB—O2B | 84.63 (15) | C18A—C19A—C20A | 119.5 (6) |
O4B—TiB—O2B | 85.13 (15) | C18A—C19A—H19A | 120.2 |
O6B—TiB—O2B | 82.74 (15) | C20A—C19A—H19A | 120.2 |
O7Bi—Na1—O8Bii | 104.50 (16) | C17A—C18A—C19A | 120.7 (6) |
O7Bi—Na1—O5W | 82.07 (14) | C17A—C18A—H18A | 119.7 |
O8Bii—Na1—O5W | 83.31 (15) | C19A—C18A—H18A | 119.7 |
O7Bi—Na1—O7A | 99.66 (15) | C18A—C17A—C16A | 120.0 (6) |
O8Bii—Na1—O7A | 105.11 (16) | C18A—C17A—H17A | 120.0 |
O5W—Na1—O7A | 170.51 (16) | C16A—C17A—H17A | 120.0 |
O7Bi—Na1—O6W | 83.46 (15) | C17A—C16A—C15A | 121.5 (6) |
O8Bii—Na1—O6W | 163.38 (16) | C17A—C16A—H16A | 119.3 |
O5W—Na1—O6W | 83.39 (14) | C15A—C16A—H16A | 119.3 |
O7A—Na1—O6W | 87.53 (14) | O5A—C15A—C16A | 119.2 (5) |
O7Bi—Na1—O4W | 162.43 (17) | O5A—C15A—C20A | 121.3 (5) |
O8Bii—Na1—O4W | 83.04 (15) | C16A—C15A—C20A | 119.5 (5) |
O5W—Na1—O4W | 83.11 (14) | C7B—O2B—TiB | 133.9 (3) |
O7A—Na1—O4W | 93.46 (15) | C1B—O1B—TiB | 135.8 (3) |
O6W—Na1—O4W | 85.51 (15) | C8B—O3B—TiB | 133.7 (3) |
O9A—Na2—O1Wiii | 94.67 (17) | C14B—O4B—TiB | 133.4 (3) |
O9A—Na2—O4Aiii | 145.05 (18) | C15B—O5B—TiB | 132.1 (4) |
O1Wiii—Na2—O4Aiii | 120.09 (17) | C21B—O6B—TiB | 131.0 (3) |
O9A—Na2—O8Aiii | 93.45 (17) | C7B—O7B—Na1ii | 149.8 (4) |
O1Wiii—Na2—O8Aiii | 168.87 (17) | C7B—O7B—Na4ii | 113.3 (4) |
O4Aiii—Na2—O8Aiii | 52.72 (14) | Na1ii—O7B—Na4ii | 94.12 (15) |
O9A—Na2—O7W | 81.02 (16) | C14B—O8B—Na4 | 119.7 (4) |
O1Wiii—Na2—O7W | 87.87 (16) | C14B—O8B—Na1i | 146.9 (4) |
O4Aiii—Na2—O7W | 95.74 (17) | Na4—O8B—Na1i | 93.31 (16) |
O8Aiii—Na2—O7W | 100.91 (17) | O7B—C7B—O2B | 121.2 (5) |
O9A—Na2—O2W | 106.71 (17) | O7B—C7B—C6B | 119.5 (5) |
O1Wiii—Na2—O2W | 87.31 (16) | O2B—C7B—C6B | 119.2 (5) |
O4Aiii—Na2—O2W | 80.36 (15) | C5B—C6B—C1B | 118.0 (5) |
O8Aiii—Na2—O2W | 83.07 (16) | C5B—C6B—C7B | 119.0 (5) |
O7W—Na2—O2W | 171.20 (19) | C1B—C6B—C7B | 123.0 (5) |
O9W—Na3—O3W | 86.8 (2) | C4B—C5B—C6B | 121.9 (6) |
O9W—Na3—O6A | 87.1 (2) | C4B—C5B—H5B | 119.1 |
O3W—Na3—O6A | 126.58 (18) | C6B—C5B—H5B | 119.1 |
O9W—Na3—O7W | 96.4 (2) | C5B—C4B—C3B | 119.5 (6) |
O3W—Na3—O7W | 105.35 (18) | C5B—C4B—H4B | 120.3 |
O6A—Na3—O7W | 128.08 (17) | C3B—C4B—H4B | 120.3 |
O9W—Na3—O1W | 164.1 (2) | C2B—C3B—C4B | 119.9 (5) |
O3W—Na3—O1W | 78.73 (16) | C2B—C3B—H3B | 120.0 |
O6A—Na3—O1W | 96.35 (16) | C4B—C3B—H3B | 120.0 |
O7W—Na3—O1W | 93.56 (17) | C3B—C2B—C1B | 120.0 (6) |
O9W—Na3—O9A | 108.4 (2) | C3B—C2B—H2B | 120.0 |
O3W—Na3—O9A | 164.33 (19) | C1B—C2B—H2B | 120.0 |
O6A—Na3—O9A | 52.78 (14) | O1B—C1B—C2B | 117.6 (5) |
O7W—Na3—O9A | 77.49 (16) | O1B—C1B—C6B | 121.7 (5) |
O1W—Na3—O9A | 85.74 (16) | C2B—C1B—C6B | 120.6 (5) |
O8B—Na4—O6W | 98.48 (16) | O8B—C14B—O4B | 120.5 (5) |
O8B—Na4—O5Wi | 85.81 (15) | O8B—C14B—C13B | 120.1 (5) |
O6W—Na4—O5Wi | 175.27 (17) | O4B—C14B—C13B | 119.4 (5) |
O8B—Na4—O7Bi | 121.01 (18) | C12B—C13B—C8B | 119.2 (5) |
O6W—Na4—O7Bi | 85.42 (16) | C12B—C13B—C14B | 118.6 (5) |
O5Wi—Na4—O7Bi | 90.67 (16) | C8B—C13B—C14B | 122.1 (5) |
O8B—Na4—O8W | 126.4 (2) | O3B—C8B—C9B | 118.7 (5) |
O6W—Na4—O8W | 87.5 (2) | O3B—C8B—C13B | 122.5 (5) |
O5Wi—Na4—O8W | 91.6 (2) | C9B—C8B—C13B | 118.8 (5) |
O7Bi—Na4—O8W | 112.6 (2) | C10B—C9B—C8B | 121.3 (6) |
C1A—O1A—TiA | 133.0 (4) | C10B—C9B—H9B | 119.3 |
C7A—O2A—TiA | 131.6 (4) | C8B—C9B—H9B | 119.3 |
C14A—O4A—TiA | 133.7 (4) | C9B—C10B—C11B | 119.5 (6) |
C14A—O4A—Na2iv | 94.7 (3) | C9B—C10B—H10B | 120.3 |
TiA—O4A—Na2iv | 130.8 (2) | C11B—C10B—H10B | 120.3 |
C8A—O3A—TiA | 132.8 (3) | C12B—C11B—C10B | 120.1 (6) |
C21A—O6A—TiA | 134.9 (4) | C12B—C11B—H11B | 120.0 |
C21A—O6A—Na3 | 95.3 (3) | C10B—C11B—H11B | 120.0 |
TiA—O6A—Na3 | 129.70 (19) | C11B—C12B—C13B | 121.0 (6) |
C15A—O5A—TiA | 137.0 (3) | C11B—C12B—H12B | 119.5 |
C7A—O7A—Na1 | 164.4 (4) | C13B—C12B—H12B | 119.5 |
C14A—O8A—Na2iv | 93.3 (4) | O9B—C21B—O6B | 120.3 (5) |
C21A—O9A—Na2 | 168.5 (4) | O9B—C21B—C20B | 120.0 (5) |
C21A—O9A—Na3 | 92.3 (3) | O6B—C21B—C20B | 119.7 (5) |
Na2—O9A—Na3 | 97.94 (17) | C15B—C20B—C19B | 118.5 (5) |
O1A—C1A—C2A | 119.4 (5) | C15B—C20B—C21B | 121.8 (5) |
O1A—C1A—C6A | 121.8 (5) | C19B—C20B—C21B | 119.6 (5) |
C2A—C1A—C6A | 118.8 (5) | O5B—C15B—C16B | 120.4 (5) |
C3A—C2A—C1A | 121.0 (6) | O5B—C15B—C20B | 120.5 (5) |
C3A—C2A—H2A | 119.5 | C16B—C15B—C20B | 119.1 (5) |
C1A—C2A—H2A | 119.5 | C17B—C16B—C15B | 121.2 (6) |
C4A—C3A—C2A | 119.9 (6) | C17B—C16B—H16B | 119.4 |
C4A—C3A—H3A | 120.0 | C15B—C16B—H16B | 119.4 |
C2A—C3A—H3A | 120.0 | C16B—C17B—C18B | 119.2 (6) |
C5A—C4A—C3A | 119.3 (6) | C16B—C17B—H17B | 120.4 |
C5A—C4A—H4A | 120.3 | C18B—C17B—H17B | 120.4 |
C3A—C4A—H4A | 120.3 | C19B—C18B—C17B | 121.4 (6) |
C4A—C5A—C6A | 122.7 (7) | C19B—C18B—H18B | 119.3 |
C4A—C5A—H5A | 118.7 | C17B—C18B—H18B | 119.3 |
C6A—C5A—H5A | 118.7 | C18B—C19B—C20B | 120.5 (6) |
C5A—C6A—C1A | 118.2 (6) | C18B—C19B—H19B | 119.7 |
C5A—C6A—C7A | 120.5 (6) | C20B—C19B—H19B | 119.7 |
C1A—C6A—C7A | 121.3 (5) | Na2iv—O1W—Na3 | 107.24 (17) |
O7A—C7A—O2A | 120.7 (5) | Na4ii—O5W—Na1 | 91.17 (15) |
O7A—C7A—C6A | 119.8 (5) | Na4—O6W—Na1 | 91.74 (15) |
O2A—C7A—C6A | 119.5 (5) | Na3—O7W—Na2 | 94.12 (18) |
O3A—TiA—O1A—C1A | 67.8 (5) | TiA—O5A—C15A—C20A | −5.7 (9) |
O5A—TiA—O1A—C1A | 160.8 (5) | C17A—C16A—C15A—O5A | 178.8 (6) |
O6A—TiA—O1A—C1A | −113.7 (5) | C17A—C16A—C15A—C20A | −1.3 (10) |
O4A—TiA—O1A—C1A | −18.4 (9) | C19A—C20A—C15A—O5A | −178.3 (5) |
O2A—TiA—O1A—C1A | −30.9 (5) | C21A—C20A—C15A—O5A | 1.4 (9) |
O1A—TiA—O2A—C7A | 11.4 (5) | C19A—C20A—C15A—C16A | 1.9 (9) |
O3A—TiA—O2A—C7A | −82.4 (5) | C21A—C20A—C15A—C16A | −178.4 (6) |
O5A—TiA—O2A—C7A | 119.9 (9) | O5B—TiB—O2B—C7B | −106.8 (5) |
O6A—TiA—O2A—C7A | 110.2 (5) | O3B—TiB—O2B—C7B | 71.5 (11) |
O4A—TiA—O2A—C7A | −165.2 (5) | O1B—TiB—O2B—C7B | −9.0 (5) |
O1A—TiA—O4A—C14A | 96.1 (8) | O4B—TiB—O2B—C7B | 86.7 (5) |
O3A—TiA—O4A—C14A | 8.5 (5) | O6B—TiB—O2B—C7B | 169.1 (5) |
O5A—TiA—O4A—C14A | −83.1 (5) | O5B—TiB—O1B—C1B | 112.6 (5) |
O6A—TiA—O4A—C14A | −166.6 (5) | O3B—TiB—O1B—C1B | −154.4 (5) |
O2A—TiA—O4A—C14A | 108.7 (5) | O4B—TiB—O1B—C1B | −69.0 (5) |
O1A—TiA—O4A—Na2iv | −70.5 (7) | O6B—TiB—O1B—C1B | 6.9 (12) |
O3A—TiA—O4A—Na2iv | −158.1 (3) | O2B—TiB—O1B—C1B | 15.6 (5) |
O5A—TiA—O4A—Na2iv | 110.3 (3) | O5B—TiB—O3B—C8B | 171.6 (5) |
O6A—TiA—O4A—Na2iv | 26.8 (2) | O1B—TiB—O3B—C8B | 72.9 (5) |
O2A—TiA—O4A—Na2iv | −57.9 (2) | O4B—TiB—O3B—C8B | −22.0 (4) |
O1A—TiA—O3A—C8A | 170.0 (4) | O6B—TiB—O3B—C8B | −103.0 (5) |
O5A—TiA—O3A—C8A | 70.4 (4) | O2B—TiB—O3B—C8B | −6.8 (12) |
O6A—TiA—O3A—C8A | −3.4 (10) | O5B—TiB—O4B—C14B | 88.0 (9) |
O4A—TiA—O3A—C8A | −25.9 (4) | O3B—TiB—O4B—C14B | 7.6 (5) |
O2A—TiA—O3A—C8A | −105.0 (4) | O1B—TiB—O4B—C14B | −85.6 (5) |
O1A—TiA—O6A—C21A | −108.7 (5) | O6B—TiB—O4B—C14B | 106.9 (5) |
O3A—TiA—O6A—C21A | 64.7 (10) | O2B—TiB—O4B—C14B | −169.7 (5) |
O5A—TiA—O6A—C21A | −9.9 (5) | O3B—TiB—O5B—C15B | 65.8 (5) |
O4A—TiA—O6A—C21A | 87.2 (5) | O1B—TiB—O5B—C15B | 159.8 (5) |
O2A—TiA—O6A—C21A | 168.0 (5) | O4B—TiB—O5B—C15B | −13.7 (10) |
O1A—TiA—O6A—Na3 | 74.8 (3) | O6B—TiB—O5B—C15B | −32.5 (5) |
O3A—TiA—O6A—Na3 | −111.9 (7) | O2B—TiB—O5B—C15B | −114.5 (5) |
O5A—TiA—O6A—Na3 | 173.6 (3) | O5B—TiB—O6B—C21B | 11.1 (5) |
O4A—TiA—O6A—Na3 | −89.3 (3) | O3B—TiB—O6B—C21B | −80.7 (5) |
O2A—TiA—O6A—Na3 | −8.5 (3) | O1B—TiB—O6B—C21B | 118.2 (8) |
O9W—Na3—O6A—C21A | 113.0 (4) | O4B—TiB—O6B—C21B | −164.4 (5) |
O3W—Na3—O6A—C21A | −163.1 (3) | O2B—TiB—O6B—C21B | 109.5 (5) |
O7W—Na3—O6A—C21A | 17.1 (4) | O6W—Na4—O8B—C14B | −20.8 (5) |
O1W—Na3—O6A—C21A | −82.5 (3) | O5Wi—Na4—O8B—C14B | 161.2 (4) |
O9A—Na3—O6A—C21A | −2.8 (3) | O7Bi—Na4—O8B—C14B | −110.5 (4) |
O9W—Na3—O6A—TiA | −69.4 (3) | O8W—Na4—O8B—C14B | 72.4 (5) |
O3W—Na3—O6A—TiA | 14.4 (4) | O6W—Na4—O8B—Na1i | 158.56 (16) |
O7W—Na3—O6A—TiA | −165.4 (2) | O5Wi—Na4—O8B—Na1i | −19.45 (16) |
O1W—Na3—O6A—TiA | 95.0 (3) | O7Bi—Na4—O8B—Na1i | 68.8 (2) |
O9A—Na3—O6A—TiA | 174.8 (3) | O8W—Na4—O8B—Na1i | −108.3 (2) |
O1A—TiA—O5A—C15A | 105.0 (6) | Na1ii—O7B—C7B—O2B | −114.2 (7) |
O3A—TiA—O5A—C15A | −160.0 (6) | Na4ii—O7B—C7B—O2B | 92.1 (5) |
O6A—TiA—O5A—C15A | 7.7 (6) | Na1ii—O7B—C7B—C6B | 67.7 (9) |
O4A—TiA—O5A—C15A | −75.3 (6) | Na4ii—O7B—C7B—C6B | −86.0 (5) |
O2A—TiA—O5A—C15A | −2.0 (12) | TiB—O2B—C7B—O7B | −176.6 (4) |
O7Bi—Na1—O7A—C7A | 27.8 (15) | TiB—O2B—C7B—C6B | 1.5 (8) |
O8Bii—Na1—O7A—C7A | −80.2 (15) | O7B—C7B—C6B—C5B | 3.4 (8) |
O6W—Na1—O7A—C7A | 110.7 (15) | O2B—C7B—C6B—C5B | −174.8 (5) |
O4W—Na1—O7A—C7A | −164.0 (15) | O7B—C7B—C6B—C1B | −176.5 (5) |
O1Wiii—Na2—O9A—C21A | 97 (2) | O2B—C7B—C6B—C1B | 5.4 (8) |
O4Aiii—Na2—O9A—C21A | −89 (2) | C1B—C6B—C5B—C4B | −3.5 (9) |
O8Aiii—Na2—O9A—C21A | −76 (2) | C7B—C6B—C5B—C4B | 176.6 (6) |
O7W—Na2—O9A—C21A | −176 (2) | C6B—C5B—C4B—C3B | 1.0 (10) |
O2W—Na2—O9A—C21A | 8 (2) | C5B—C4B—C3B—C2B | 2.0 (10) |
O1Wiii—Na2—O9A—Na3 | −110.15 (18) | C4B—C3B—C2B—C1B | −2.4 (10) |
O4Aiii—Na2—O9A—Na3 | 64.1 (3) | TiB—O1B—C1B—C2B | 162.9 (4) |
O8Aiii—Na2—O9A—Na3 | 77.46 (18) | TiB—O1B—C1B—C6B | −14.1 (9) |
O7W—Na2—O9A—Na3 | −23.05 (17) | C3B—C2B—C1B—O1B | −177.2 (6) |
O2W—Na2—O9A—Na3 | 161.26 (17) | C3B—C2B—C1B—C6B | −0.1 (9) |
O9W—Na3—O9A—C21A | −68.5 (4) | C5B—C6B—C1B—O1B | 180.0 (5) |
O3W—Na3—O9A—C21A | 96.5 (7) | C7B—C6B—C1B—O1B | −0.2 (9) |
O6A—Na3—O9A—C21A | 2.9 (3) | C5B—C6B—C1B—C2B | 3.0 (9) |
O7W—Na3—O9A—C21A | −161.2 (4) | C7B—C6B—C1B—C2B | −177.1 (5) |
O1W—Na3—O9A—C21A | 104.2 (4) | Na4—O8B—C14B—O4B | 62.2 (6) |
O9W—Na3—O9A—Na2 | 116.7 (2) | Na1i—O8B—C14B—O4B | −116.6 (7) |
O3W—Na3—O9A—Na2 | −78.3 (7) | Na4—O8B—C14B—C13B | −117.6 (5) |
O6A—Na3—O9A—Na2 | −171.9 (2) | Na1i—O8B—C14B—C13B | 63.6 (9) |
O7W—Na3—O9A—Na2 | 24.01 (18) | TiB—O4B—C14B—O8B | −176.7 (4) |
O1W—Na3—O9A—Na2 | −70.60 (18) | TiB—O4B—C14B—C13B | 3.2 (8) |
TiA—O1A—C1A—C2A | −150.8 (5) | O8B—C14B—C13B—C12B | −9.1 (8) |
TiA—O1A—C1A—C6A | 28.9 (8) | O4B—C14B—C13B—C12B | 171.1 (5) |
O1A—C1A—C2A—C3A | 177.4 (6) | O8B—C14B—C13B—C8B | 173.1 (5) |
C6A—C1A—C2A—C3A | −2.3 (9) | O4B—C14B—C13B—C8B | −6.7 (8) |
C1A—C2A—C3A—C4A | 1.4 (10) | TiB—O3B—C8B—C9B | −155.2 (4) |
C2A—C3A—C4A—C5A | 0.8 (11) | TiB—O3B—C8B—C13B | 24.9 (7) |
C3A—C4A—C5A—C6A | −2.2 (11) | C12B—C13B—C8B—O3B | 176.5 (5) |
C4A—C5A—C6A—C1A | 1.3 (10) | C14B—C13B—C8B—O3B | −5.7 (8) |
C4A—C5A—C6A—C7A | 178.9 (6) | C12B—C13B—C8B—C9B | −3.5 (8) |
O1A—C1A—C6A—C5A | −178.7 (5) | C14B—C13B—C8B—C9B | 174.3 (5) |
C2A—C1A—C6A—C5A | 1.0 (9) | O3B—C8B—C9B—C10B | −177.4 (5) |
O1A—C1A—C6A—C7A | 3.7 (9) | C13B—C8B—C9B—C10B | 2.6 (8) |
C2A—C1A—C6A—C7A | −176.6 (5) | C8B—C9B—C10B—C11B | 0.3 (9) |
Na1—O7A—C7A—O2A | −115.6 (14) | C9B—C10B—C11B—C12B | −2.3 (10) |
Na1—O7A—C7A—C6A | 62.6 (17) | C10B—C11B—C12B—C13B | 1.3 (10) |
TiA—O2A—C7A—O7A | −173.0 (4) | C8B—C13B—C12B—C11B | 1.6 (9) |
TiA—O2A—C7A—C6A | 8.8 (8) | C14B—C13B—C12B—C11B | −176.3 (6) |
C5A—C6A—C7A—O7A | −15.9 (9) | TiB—O6B—C21B—O9B | −170.5 (5) |
C1A—C6A—C7A—O7A | 161.6 (5) | TiB—O6B—C21B—C20B | 10.7 (8) |
C5A—C6A—C7A—O2A | 162.4 (6) | O9B—C21B—C20B—C15B | 159.0 (6) |
C1A—C6A—C7A—O2A | −20.1 (8) | O6B—C21B—C20B—C15B | −22.2 (9) |
Na2iv—O8A—C14A—O4A | 2.7 (6) | O9B—C21B—C20B—C19B | −17.6 (10) |
Na2iv—O8A—C14A—C13A | −177.5 (5) | O6B—C21B—C20B—C19B | 161.1 (6) |
TiA—O4A—C14A—O8A | −172.7 (4) | TiB—O5B—C15B—C16B | −149.2 (5) |
Na2iv—O4A—C14A—O8A | −2.8 (6) | TiB—O5B—C15B—C20B | 30.3 (8) |
TiA—O4A—C14A—C13A | 7.5 (8) | C19B—C20B—C15B—O5B | −179.4 (6) |
Na2iv—O4A—C14A—C13A | 177.4 (4) | C21B—C20B—C15B—O5B | 3.9 (9) |
O8A—C14A—C13A—C12A | −11.8 (8) | C19B—C20B—C15B—C16B | 0.1 (9) |
O4A—C14A—C13A—C12A | 168.0 (5) | C21B—C20B—C15B—C16B | −176.6 (6) |
O8A—C14A—C13A—C8A | 165.8 (5) | O5B—C15B—C16B—C17B | 177.4 (6) |
O4A—C14A—C13A—C8A | −14.4 (8) | C20B—C15B—C16B—C17B | −2.1 (10) |
C8A—C13A—C12A—C11A | 1.0 (8) | C15B—C16B—C17B—C18B | 1.0 (11) |
C14A—C13A—C12A—C11A | 178.8 (6) | C16B—C17B—C18B—C19B | 2.2 (12) |
C13A—C12A—C11A—C10A | −0.2 (9) | C17B—C18B—C19B—C20B | −4.2 (12) |
C12A—C11A—C10A—C9A | −0.2 (9) | C15B—C20B—C19B—C18B | 3.0 (10) |
C11A—C10A—C9A—C8A | −0.2 (9) | C21B—C20B—C19B—C18B | 179.8 (7) |
TiA—O3A—C8A—C9A | −155.1 (4) | O9W—Na3—O1W—Na2iv | 80.1 (8) |
TiA—O3A—C8A—C13A | 26.6 (7) | O3W—Na3—O1W—Na2iv | 104.23 (19) |
C10A—C9A—C8A—O3A | −177.4 (5) | O6A—Na3—O1W—Na2iv | −21.87 (19) |
C10A—C9A—C8A—C13A | 1.0 (8) | O7W—Na3—O1W—Na2iv | −150.82 (18) |
C12A—C13A—C8A—O3A | 176.9 (5) | O9A—Na3—O1W—Na2iv | −73.66 (18) |
C14A—C13A—C8A—O3A | −0.8 (8) | O7Bi—Na1—O5W—Na4ii | −124.39 (16) |
C12A—C13A—C8A—C9A | −1.3 (8) | O8Bii—Na1—O5W—Na4ii | −18.67 (15) |
C14A—C13A—C8A—C9A | −179.0 (5) | O6W—Na1—O5W—Na4ii | 151.33 (16) |
Na2—O9A—C21A—O6A | 148.3 (18) | O4W—Na1—O5W—Na4ii | 65.08 (15) |
Na3—O9A—C21A—O6A | −4.9 (6) | O8B—Na4—O6W—Na1 | −103.78 (16) |
Na2—O9A—C21A—C20A | −34 (2) | O7Bi—Na4—O6W—Na1 | 16.93 (14) |
Na3—O9A—C21A—C20A | 173.2 (5) | O8W—Na4—O6W—Na1 | 129.8 (2) |
TiA—O6A—C21A—O9A | −172.2 (4) | O7Bi—Na1—O6W—Na4 | −17.18 (15) |
Na3—O6A—C21A—O9A | 5.1 (6) | O8Bii—Na1—O6W—Na4 | 102.6 (6) |
TiA—O6A—C21A—C20A | 9.6 (8) | O5W—Na1—O6W—Na4 | 65.55 (15) |
Na3—O6A—C21A—C20A | −173.0 (5) | O7A—Na1—O6W—Na4 | −117.21 (16) |
O9A—C21A—C20A—C19A | −1.9 (9) | O4W—Na1—O6W—Na4 | 149.12 (15) |
O6A—C21A—C20A—C19A | 176.2 (5) | O9W—Na3—O7W—Na2 | −129.0 (2) |
O9A—C21A—C20A—C15A | 178.4 (6) | O3W—Na3—O7W—Na2 | 142.64 (18) |
O6A—C21A—C20A—C15A | −3.5 (9) | O6A—Na3—O7W—Na2 | −37.6 (3) |
C15A—C20A—C19A—C18A | −1.9 (9) | O1W—Na3—O7W—Na2 | 63.36 (18) |
C21A—C20A—C19A—C18A | 178.4 (6) | O9A—Na3—O7W—Na2 | −21.48 (16) |
C20A—C19A—C18A—C17A | 1.3 (11) | O9A—Na2—O7W—Na3 | 23.72 (18) |
C19A—C18A—C17A—C16A | −0.7 (12) | O1Wiii—Na2—O7W—Na3 | 118.79 (18) |
C18A—C17A—C16A—C15A | 0.7 (12) | O4Aiii—Na2—O7W—Na3 | −121.18 (17) |
TiA—O5A—C15A—C16A | 174.2 (5) | O8Aiii—Na2—O7W—Na3 | −68.09 (18) |
Symmetry codes: (i) −x−1/2, y+1/2, −z+1/2; (ii) −x−1/2, y−1/2, −z+1/2; (iii) −x+1/2, y−1/2, −z+1/2; (iv) −x+1/2, y+1/2, −z+1/2. |