Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805015321/xu6004sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805015321/xu6004Isup2.hkl |
CCDC reference: 274666
Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: SHELXTL (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Nd(NO3)3(C26H38N2O4)]·C3H6O | F(000) = 1700 |
Mr = 830.93 | Dx = 1.482 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 30 reflections |
a = 13.457 (3) Å | θ = 4.7–12.2° |
b = 19.807 (3) Å | µ = 1.46 mm−1 |
c = 14.080 (3) Å | T = 287 K |
β = 97.15 (2)° | Block, pale-purple |
V = 3723.7 (12) Å3 | 0.58 × 0.46 × 0.42 mm |
Z = 4 |
Siemens P4 diffractometer | 5404 reflections with I > 2σ(I) |
Radiation source: normal-focus sealed tube | Rint = 0.016 |
Graphite monochromator | θmax = 25.3°, θmin = 1.8° |
ω scans | h = 0→16 |
Absorption correction: ψ scan (SADABS; Sheldrick, 1996) | k = 0→23 |
Tmin = 0.435, Tmax = 0.540 | l = −16→16 |
7518 measured reflections | 3 standard reflections every 97 reflections |
6734 independent reflections | intensity decay: 2.8% |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.025 | H-atom parameters constrained |
wR(F2) = 0.056 | w = 1/[σ2(Fo2) + (0.0294P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.97 | (Δ/σ)max = 0.002 |
6734 reflections | Δρmax = 0.35 e Å−3 |
453 parameters | Δρmin = −0.32 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00345 (11) |
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 | ||
Nd | 0.395789 (11) | 0.303044 (7) | 0.540449 (10) | 0.03369 (6) | |
O1 | 0.55720 (12) | 0.31197 (9) | 0.66076 (12) | 0.0377 (4) | |
O2 | 0.38313 (13) | 0.29505 (9) | 0.70822 (13) | 0.0410 (5) | |
O3 | 0.55107 (12) | 0.38014 (9) | 0.50346 (12) | 0.0366 (4) | |
O4 | 0.38714 (14) | 0.36292 (10) | 0.39402 (13) | 0.0467 (5) | |
O5 | 0.26059 (17) | 0.21689 (11) | 0.56687 (15) | 0.0623 (6) | |
O6 | 0.27559 (16) | 0.23988 (11) | 0.42131 (14) | 0.0584 (6) | |
O7 | 0.17584 (16) | 0.15937 (11) | 0.45425 (15) | 0.0618 (6) | |
O8 | 0.47141 (19) | 0.18772 (10) | 0.57896 (17) | 0.0656 (6) | |
O9 | 0.51816 (17) | 0.23649 (12) | 0.45636 (17) | 0.0664 (6) | |
O10 | 0.5780 (2) | 0.13853 (14) | 0.4988 (2) | 0.1042 (10) | |
O11 | 0.24026 (15) | 0.37122 (11) | 0.56090 (16) | 0.0577 (6) | |
O12 | 0.37954 (14) | 0.42396 (9) | 0.59524 (15) | 0.0500 (5) | |
O13 | 0.24213 (18) | 0.47101 (11) | 0.62629 (18) | 0.0726 (7) | |
N1 | 0.42969 (16) | 0.24286 (11) | 0.84902 (15) | 0.0389 (5) | |
N2 | 0.42773 (15) | 0.42310 (10) | 0.26867 (14) | 0.0340 (5) | |
N3 | 0.23597 (17) | 0.20361 (11) | 0.48047 (17) | 0.0430 (6) | |
N4 | 0.5253 (2) | 0.18571 (14) | 0.5114 (2) | 0.0608 (8) | |
N5 | 0.28536 (19) | 0.42332 (13) | 0.59503 (18) | 0.0481 (6) | |
C1 | 0.64734 (18) | 0.34098 (12) | 0.64477 (17) | 0.0319 (6) | |
C2 | 0.73429 (19) | 0.33444 (13) | 0.70408 (18) | 0.0364 (6) | |
H2 | 0.7367 | 0.3070 | 0.7579 | 0.044* | |
C3 | 0.82173 (19) | 0.36929 (13) | 0.68446 (18) | 0.0347 (6) | |
C4 | 0.9133 (2) | 0.36311 (15) | 0.7441 (2) | 0.0473 (7) | |
H4 | 0.9182 | 0.3339 | 0.7962 | 0.057* | |
C5 | 0.9947 (2) | 0.39948 (17) | 0.7260 (2) | 0.0564 (8) | |
H5 | 1.0547 | 0.3952 | 0.7661 | 0.068* | |
C6 | 0.9886 (2) | 0.44310 (16) | 0.6481 (2) | 0.0533 (8) | |
H6 | 1.0445 | 0.4679 | 0.6367 | 0.064* | |
C7 | 0.9018 (2) | 0.44977 (14) | 0.5886 (2) | 0.0447 (7) | |
H7 | 0.8987 | 0.4795 | 0.5371 | 0.054* | |
C8 | 0.81632 (18) | 0.41212 (13) | 0.60402 (18) | 0.0343 (6) | |
C9 | 0.72514 (19) | 0.41588 (13) | 0.54139 (18) | 0.0348 (6) | |
H9 | 0.7215 | 0.4428 | 0.4869 | 0.042* | |
C10 | 0.64306 (18) | 0.38050 (12) | 0.56035 (17) | 0.0306 (6) | |
C11 | 0.55763 (19) | 0.27779 (14) | 0.75074 (18) | 0.0374 (6) | |
H11A | 0.5953 | 0.3036 | 0.8016 | 0.045* | |
H11B | 0.5881 | 0.2336 | 0.7481 | 0.045* | |
C12 | 0.44920 (19) | 0.27115 (13) | 0.76865 (18) | 0.0327 (6) | |
C13 | 0.5076 (2) | 0.20745 (14) | 0.91391 (19) | 0.0452 (7) | |
H13 | 0.5725 | 0.2218 | 0.8961 | 0.054* | |
C14 | 0.5006 (3) | 0.13226 (17) | 0.8979 (3) | 0.0775 (11) | |
H14A | 0.4373 | 0.1162 | 0.9134 | 0.093* | |
H14B | 0.5538 | 0.1102 | 0.9380 | 0.093* | |
H14C | 0.5063 | 0.1225 | 0.8320 | 0.093* | |
C15 | 0.5064 (3) | 0.22713 (18) | 1.0181 (2) | 0.0616 (9) | |
H15A | 0.5092 | 0.2754 | 1.0240 | 0.074* | |
H15B | 0.5633 | 0.2076 | 1.0563 | 0.074* | |
H15C | 0.4460 | 0.2108 | 1.0399 | 0.074* | |
C16 | 0.3238 (2) | 0.2420 (2) | 0.8727 (2) | 0.0651 (10) | |
H16 | 0.3259 | 0.2186 | 0.9342 | 0.078* | |
C17 | 0.2542 (3) | 0.2017 (2) | 0.8024 (3) | 0.1116 (18) | |
H17A | 0.2413 | 0.2262 | 0.7433 | 0.134* | |
H17B | 0.1923 | 0.1943 | 0.8281 | 0.134* | |
H17C | 0.2845 | 0.1591 | 0.7911 | 0.134* | |
C18 | 0.2876 (3) | 0.3132 (2) | 0.8892 (3) | 0.1083 (17) | |
H18A | 0.2796 | 0.3374 | 0.8297 | 0.130* | |
H18B | 0.3358 | 0.3359 | 0.9341 | 0.130* | |
H18C | 0.2245 | 0.3112 | 0.9142 | 0.130* | |
C19 | 0.54856 (19) | 0.41374 (13) | 0.41356 (17) | 0.0363 (6) | |
H19A | 0.6026 | 0.3977 | 0.3798 | 0.044* | |
H19B | 0.5562 | 0.4620 | 0.4232 | 0.044* | |
C20 | 0.4481 (2) | 0.39827 (13) | 0.35617 (18) | 0.0349 (6) | |
C21 | 0.3288 (2) | 0.40843 (15) | 0.21223 (19) | 0.0446 (7) | |
H21 | 0.3285 | 0.4314 | 0.1506 | 0.053* | |
C22 | 0.2426 (2) | 0.4377 (2) | 0.2589 (2) | 0.0782 (12) | |
H22A | 0.2364 | 0.4138 | 0.3171 | 0.094* | |
H22B | 0.1816 | 0.4333 | 0.2161 | 0.094* | |
H22C | 0.2553 | 0.4846 | 0.2730 | 0.094* | |
C23 | 0.3158 (3) | 0.33380 (17) | 0.1904 (2) | 0.0716 (11) | |
H23A | 0.3762 | 0.3163 | 0.1700 | 0.086* | |
H23B | 0.2612 | 0.3275 | 0.1405 | 0.086* | |
H23C | 0.3019 | 0.3104 | 0.2469 | 0.086* | |
C24 | 0.5005 (2) | 0.46278 (14) | 0.22131 (19) | 0.0454 (7) | |
H24 | 0.5609 | 0.4681 | 0.2674 | 0.054* | |
C25 | 0.4610 (3) | 0.53284 (16) | 0.1952 (3) | 0.0731 (11) | |
H25A | 0.4045 | 0.5295 | 0.1466 | 0.088* | |
H25B | 0.5126 | 0.5591 | 0.1716 | 0.088* | |
H25C | 0.4408 | 0.5543 | 0.2509 | 0.088* | |
C26 | 0.5304 (3) | 0.42503 (19) | 0.1357 (2) | 0.0744 (11) | |
H26A | 0.5553 | 0.3812 | 0.1555 | 0.089* | |
H26B | 0.5818 | 0.4498 | 0.1092 | 0.089* | |
H26C | 0.4731 | 0.4202 | 0.0883 | 0.089* | |
O14 | 0.2142 (2) | −0.01998 (15) | 0.5180 (2) | 0.0991 (9) | |
C27 | 0.3526 (3) | 0.0341 (2) | 0.4677 (3) | 0.1003 (15) | |
H27A | 0.3115 | 0.0406 | 0.4076 | 0.120* | |
H27B | 0.4029 | 0.0008 | 0.4603 | 0.120* | |
H27C | 0.3843 | 0.0760 | 0.4880 | 0.120* | |
C28 | 0.2899 (3) | 0.01101 (18) | 0.5399 (3) | 0.0738 (11) | |
C29 | 0.3227 (4) | 0.0296 (3) | 0.6388 (3) | 0.135 (2) | |
H29A | 0.3078 | 0.0764 | 0.6482 | 0.162* | |
H29B | 0.3935 | 0.0224 | 0.6527 | 0.162* | |
H29C | 0.2883 | 0.0023 | 0.6806 | 0.162* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Nd | 0.03428 (9) | 0.03812 (9) | 0.02785 (8) | −0.00763 (7) | 0.00069 (5) | 0.00408 (7) |
O1 | 0.0308 (10) | 0.0523 (12) | 0.0295 (9) | −0.0099 (9) | 0.0018 (7) | 0.0136 (8) |
O2 | 0.0332 (10) | 0.0561 (12) | 0.0338 (10) | −0.0014 (9) | 0.0041 (8) | 0.0068 (9) |
O3 | 0.0338 (10) | 0.0474 (11) | 0.0278 (9) | −0.0088 (8) | 0.0005 (8) | 0.0121 (8) |
O4 | 0.0429 (11) | 0.0611 (13) | 0.0344 (11) | −0.0178 (10) | −0.0016 (9) | 0.0155 (9) |
O5 | 0.0693 (15) | 0.0771 (16) | 0.0382 (12) | −0.0339 (12) | −0.0023 (11) | 0.0030 (11) |
O6 | 0.0713 (15) | 0.0667 (15) | 0.0360 (11) | −0.0273 (12) | 0.0025 (10) | 0.0017 (11) |
O7 | 0.0607 (14) | 0.0519 (13) | 0.0684 (15) | −0.0230 (12) | −0.0085 (12) | −0.0043 (11) |
O8 | 0.0825 (18) | 0.0479 (14) | 0.0689 (16) | 0.0001 (12) | 0.0195 (14) | 0.0036 (11) |
O9 | 0.0672 (16) | 0.0678 (16) | 0.0689 (16) | 0.0023 (13) | 0.0275 (13) | 0.0024 (13) |
O10 | 0.081 (2) | 0.0707 (19) | 0.170 (3) | 0.0205 (16) | 0.050 (2) | −0.0085 (19) |
O11 | 0.0382 (12) | 0.0576 (14) | 0.0754 (16) | −0.0092 (10) | −0.0009 (11) | −0.0004 (12) |
O12 | 0.0397 (12) | 0.0424 (12) | 0.0680 (14) | −0.0065 (9) | 0.0065 (10) | 0.0013 (10) |
O13 | 0.0734 (16) | 0.0538 (14) | 0.0978 (19) | 0.0140 (13) | 0.0386 (15) | 0.0073 (13) |
N1 | 0.0383 (13) | 0.0494 (14) | 0.0301 (12) | −0.0037 (11) | 0.0082 (10) | 0.0049 (11) |
N2 | 0.0384 (13) | 0.0378 (12) | 0.0256 (11) | −0.0035 (10) | 0.0037 (9) | 0.0047 (9) |
N3 | 0.0424 (14) | 0.0400 (14) | 0.0446 (15) | −0.0035 (12) | −0.0026 (11) | −0.0016 (12) |
N4 | 0.0454 (17) | 0.0512 (19) | 0.086 (2) | −0.0074 (14) | 0.0097 (16) | −0.0130 (16) |
N5 | 0.0502 (17) | 0.0459 (16) | 0.0488 (15) | 0.0003 (13) | 0.0086 (13) | 0.0133 (12) |
C1 | 0.0305 (14) | 0.0330 (14) | 0.0326 (14) | −0.0056 (11) | 0.0055 (11) | 0.0030 (11) |
C2 | 0.0383 (16) | 0.0384 (15) | 0.0324 (14) | −0.0001 (13) | 0.0045 (12) | 0.0085 (12) |
C3 | 0.0302 (14) | 0.0373 (15) | 0.0365 (15) | 0.0007 (12) | 0.0043 (12) | −0.0031 (12) |
C4 | 0.0373 (17) | 0.0584 (19) | 0.0444 (17) | 0.0009 (14) | −0.0013 (14) | 0.0061 (15) |
C5 | 0.0316 (16) | 0.076 (2) | 0.058 (2) | −0.0064 (16) | −0.0063 (14) | −0.0025 (18) |
C6 | 0.0338 (17) | 0.065 (2) | 0.062 (2) | −0.0140 (15) | 0.0081 (15) | −0.0062 (17) |
C7 | 0.0444 (18) | 0.0468 (17) | 0.0446 (17) | −0.0097 (14) | 0.0116 (14) | 0.0006 (14) |
C8 | 0.0321 (14) | 0.0362 (15) | 0.0355 (15) | −0.0049 (12) | 0.0084 (12) | −0.0050 (12) |
C9 | 0.0379 (15) | 0.0365 (15) | 0.0304 (14) | −0.0054 (12) | 0.0063 (12) | 0.0058 (11) |
C10 | 0.0291 (14) | 0.0338 (14) | 0.0283 (13) | −0.0036 (11) | 0.0017 (11) | 0.0014 (11) |
C11 | 0.0364 (15) | 0.0470 (16) | 0.0284 (14) | −0.0045 (12) | 0.0021 (12) | 0.0133 (12) |
C12 | 0.0356 (15) | 0.0341 (14) | 0.0291 (14) | −0.0049 (12) | 0.0067 (12) | −0.0011 (12) |
C13 | 0.0480 (17) | 0.054 (2) | 0.0341 (15) | −0.0023 (14) | 0.0068 (13) | 0.0131 (13) |
C14 | 0.104 (3) | 0.060 (2) | 0.071 (3) | 0.012 (2) | 0.021 (2) | 0.0156 (19) |
C15 | 0.067 (2) | 0.082 (2) | 0.0349 (18) | −0.0044 (19) | 0.0036 (16) | 0.0120 (17) |
C16 | 0.050 (2) | 0.107 (3) | 0.0410 (18) | −0.012 (2) | 0.0135 (15) | 0.0174 (19) |
C17 | 0.069 (3) | 0.196 (5) | 0.070 (3) | −0.064 (3) | 0.006 (2) | 0.026 (3) |
C18 | 0.084 (3) | 0.150 (5) | 0.100 (4) | 0.049 (3) | 0.049 (3) | 0.011 (3) |
C19 | 0.0412 (16) | 0.0393 (15) | 0.0286 (14) | −0.0038 (13) | 0.0053 (12) | 0.0090 (12) |
C20 | 0.0409 (16) | 0.0339 (14) | 0.0297 (14) | 0.0012 (12) | 0.0041 (12) | 0.0006 (12) |
C21 | 0.0433 (17) | 0.0582 (19) | 0.0302 (15) | −0.0028 (15) | −0.0031 (13) | 0.0101 (14) |
C22 | 0.048 (2) | 0.123 (3) | 0.062 (2) | 0.016 (2) | 0.0030 (18) | 0.015 (2) |
C23 | 0.087 (3) | 0.068 (2) | 0.054 (2) | −0.030 (2) | −0.0155 (19) | −0.0002 (18) |
C24 | 0.0471 (17) | 0.0557 (19) | 0.0326 (15) | −0.0119 (15) | 0.0025 (13) | 0.0101 (14) |
C25 | 0.094 (3) | 0.050 (2) | 0.073 (2) | −0.014 (2) | 0.000 (2) | 0.0188 (18) |
C26 | 0.070 (2) | 0.102 (3) | 0.057 (2) | −0.006 (2) | 0.0292 (19) | 0.004 (2) |
O14 | 0.086 (2) | 0.099 (2) | 0.113 (2) | −0.0182 (18) | 0.0121 (18) | −0.0184 (19) |
C27 | 0.089 (3) | 0.089 (3) | 0.126 (4) | −0.008 (3) | 0.024 (3) | −0.025 (3) |
C28 | 0.074 (3) | 0.052 (2) | 0.089 (3) | 0.013 (2) | −0.012 (2) | −0.009 (2) |
C29 | 0.151 (5) | 0.150 (5) | 0.093 (4) | −0.007 (4) | −0.033 (3) | 0.014 (3) |
Nd—O1 | 2.5890 (18) | C11—H11A | 0.9700 |
Nd—O2 | 2.3946 (18) | C11—H11B | 0.9700 |
Nd—O3 | 2.6908 (17) | C13—C14 | 1.507 (4) |
Nd—O4 | 2.3687 (18) | C13—C15 | 1.520 (4) |
Nd—O5 | 2.555 (2) | C13—H13 | 0.9800 |
Nd—O6 | 2.514 (2) | C14—H14A | 0.9600 |
Nd—O8 | 2.532 (2) | C14—H14B | 0.9600 |
Nd—O9 | 2.517 (2) | C14—H14C | 0.9600 |
Nd—O11 | 2.537 (2) | C15—H15A | 0.9600 |
Nd—O12 | 2.5340 (19) | C15—H15B | 0.9600 |
Nd—N5 | 2.960 (3) | C15—H15C | 0.9600 |
Nd—N3 | 2.961 (2) | C16—C17 | 1.504 (5) |
O1—C1 | 1.386 (3) | C16—C18 | 1.519 (5) |
O1—C11 | 1.436 (3) | C16—H16 | 0.9800 |
O2—C12 | 1.245 (3) | C17—H17A | 0.9600 |
O3—C10 | 1.388 (3) | C17—H17B | 0.9600 |
O3—C19 | 1.427 (3) | C17—H17C | 0.9600 |
O4—C20 | 1.247 (3) | C18—H18A | 0.9600 |
O5—N3 | 1.249 (3) | C18—H18B | 0.9600 |
O6—N3 | 1.267 (3) | C18—H18C | 0.9600 |
O7—N3 | 1.218 (3) | C19—C20 | 1.517 (3) |
O8—N4 | 1.266 (4) | C19—H19A | 0.9700 |
O9—N4 | 1.266 (3) | C19—H19B | 0.9700 |
O10—N4 | 1.200 (3) | C21—C23 | 1.515 (4) |
O11—N5 | 1.262 (3) | C21—C22 | 1.517 (4) |
O12—N5 | 1.267 (3) | C21—H21 | 0.9800 |
O13—N5 | 1.220 (3) | C22—H22A | 0.9600 |
N1—C12 | 1.318 (3) | C22—H22B | 0.9600 |
N1—C13 | 1.479 (3) | C22—H22C | 0.9600 |
N1—C16 | 1.503 (4) | C23—H23A | 0.9600 |
N2—C20 | 1.323 (3) | C23—H23B | 0.9600 |
N2—C24 | 1.478 (3) | C23—H23C | 0.9600 |
N2—C21 | 1.492 (3) | C24—C26 | 1.514 (4) |
C1—C2 | 1.356 (3) | C24—C25 | 1.515 (4) |
C1—C10 | 1.418 (3) | C24—H24 | 0.9800 |
C2—C3 | 1.421 (4) | C25—H25A | 0.9600 |
C2—H2 | 0.9300 | C25—H25B | 0.9600 |
C3—C4 | 1.407 (4) | C25—H25C | 0.9600 |
C3—C8 | 1.410 (4) | C26—H26A | 0.9600 |
C4—C5 | 1.361 (4) | C26—H26B | 0.9600 |
C4—H4 | 0.9300 | C26—H26C | 0.9600 |
C5—C6 | 1.391 (4) | O14—C28 | 1.197 (4) |
C5—H5 | 0.9300 | C27—C28 | 1.473 (5) |
C6—C7 | 1.356 (4) | C27—H27A | 0.9600 |
C6—H6 | 0.9300 | C27—H27B | 0.9600 |
C7—C8 | 1.411 (3) | C27—H27C | 0.9600 |
C7—H7 | 0.9300 | C28—C29 | 1.454 (5) |
C8—C9 | 1.421 (3) | C29—H29A | 0.9600 |
C9—C10 | 1.362 (3) | C29—H29B | 0.9600 |
C9—H9 | 0.9300 | C29—H29C | 0.9600 |
C11—C12 | 1.517 (3) | ||
O4—Nd—O2 | 152.86 (7) | C7—C6—H6 | 119.7 |
O4—Nd—O6 | 73.18 (7) | C5—C6—H6 | 119.7 |
O2—Nd—O6 | 120.43 (6) | C6—C7—C8 | 120.6 (3) |
O4—Nd—O9 | 79.45 (8) | C6—C7—H7 | 119.7 |
O2—Nd—O9 | 124.08 (7) | C8—C7—H7 | 119.7 |
O6—Nd—O9 | 80.20 (8) | C3—C8—C7 | 118.7 (2) |
O4—Nd—O8 | 127.81 (8) | C3—C8—C9 | 119.0 (2) |
O2—Nd—O8 | 78.76 (7) | C7—C8—C9 | 122.3 (2) |
O6—Nd—O8 | 84.37 (8) | C10—C9—C8 | 120.7 (2) |
O9—Nd—O8 | 50.15 (8) | C10—C9—H9 | 119.7 |
O4—Nd—O12 | 78.17 (7) | C8—C9—H9 | 119.7 |
O2—Nd—O12 | 75.09 (6) | C9—C10—O3 | 125.2 (2) |
O6—Nd—O12 | 126.93 (7) | C9—C10—C1 | 119.9 (2) |
O9—Nd—O12 | 136.42 (7) | O3—C10—C1 | 114.9 (2) |
O8—Nd—O12 | 146.63 (7) | O1—C11—C12 | 106.8 (2) |
O4—Nd—O11 | 83.13 (7) | O1—C11—H11A | 110.4 |
O2—Nd—O11 | 76.25 (7) | C12—C11—H11A | 110.4 |
O6—Nd—O11 | 82.49 (7) | O1—C11—H11B | 110.4 |
O9—Nd—O11 | 158.32 (8) | C12—C11—H11B | 110.4 |
O8—Nd—O11 | 140.46 (7) | H11A—C11—H11B | 108.6 |
O12—Nd—O11 | 50.11 (6) | O2—C12—N1 | 123.1 (2) |
O4—Nd—O5 | 120.16 (7) | O2—C12—C11 | 118.2 (2) |
O2—Nd—O5 | 70.90 (6) | N1—C12—C11 | 118.6 (2) |
O6—Nd—O5 | 49.77 (7) | N1—C13—C14 | 110.5 (2) |
O9—Nd—O5 | 103.77 (8) | N1—C13—C15 | 112.5 (2) |
O8—Nd—O5 | 68.95 (8) | C14—C13—C15 | 113.0 (3) |
O12—Nd—O5 | 119.79 (7) | N1—C13—H13 | 106.8 |
O11—Nd—O5 | 74.13 (8) | C14—C13—H13 | 106.8 |
O4—Nd—O1 | 118.79 (6) | C15—C13—H13 | 106.8 |
O2—Nd—O1 | 61.05 (6) | C13—C14—H14A | 109.5 |
O6—Nd—O1 | 152.66 (7) | C13—C14—H14B | 109.5 |
O9—Nd—O1 | 78.39 (7) | H14A—C14—H14B | 109.5 |
O8—Nd—O1 | 68.86 (7) | C13—C14—H14C | 109.5 |
O12—Nd—O1 | 80.41 (6) | H14A—C14—H14C | 109.5 |
O11—Nd—O1 | 121.75 (6) | H14B—C14—H14C | 109.5 |
O5—Nd—O1 | 120.33 (6) | C13—C15—H15A | 109.5 |
O4—Nd—O3 | 60.17 (6) | C13—C15—H15B | 109.5 |
O2—Nd—O3 | 112.38 (6) | H15A—C15—H15B | 109.5 |
O6—Nd—O3 | 127.15 (6) | C13—C15—H15C | 109.5 |
O9—Nd—O3 | 68.71 (7) | H15A—C15—H15C | 109.5 |
O8—Nd—O3 | 104.62 (7) | H15B—C15—H15C | 109.5 |
O12—Nd—O3 | 67.73 (6) | N1—C16—C17 | 113.0 (3) |
O11—Nd—O3 | 113.04 (6) | N1—C16—C18 | 110.8 (3) |
O5—Nd—O3 | 172.46 (7) | C17—C16—C18 | 114.0 (4) |
O1—Nd—O3 | 58.63 (5) | N1—C16—H16 | 106.1 |
O4—Nd—N5 | 81.44 (7) | C17—C16—H16 | 106.1 |
O2—Nd—N5 | 72.39 (6) | C18—C16—H16 | 106.1 |
O6—Nd—N5 | 105.77 (7) | C16—C17—H17A | 109.5 |
O9—Nd—N5 | 157.32 (7) | C16—C17—H17B | 109.5 |
O8—Nd—N5 | 150.70 (7) | H17A—C17—H17B | 109.5 |
O12—Nd—N5 | 25.17 (6) | C16—C17—H17C | 109.5 |
O11—Nd—N5 | 25.06 (6) | H17A—C17—H17C | 109.5 |
O5—Nd—N5 | 96.32 (8) | H17B—C17—H17C | 109.5 |
O1—Nd—N5 | 100.52 (7) | C16—C18—H18A | 109.5 |
O3—Nd—N5 | 91.18 (6) | C16—C18—H18B | 109.5 |
O4—Nd—N3 | 97.44 (7) | H18A—C18—H18B | 109.5 |
O2—Nd—N3 | 95.68 (7) | C16—C18—H18C | 109.5 |
O6—Nd—N3 | 25.09 (6) | H18A—C18—H18C | 109.5 |
O9—Nd—N3 | 90.69 (7) | H18B—C18—H18C | 109.5 |
O8—Nd—N3 | 73.69 (7) | O3—C19—C20 | 107.4 (2) |
O12—Nd—N3 | 128.94 (6) | O3—C19—H19A | 110.2 |
O11—Nd—N3 | 78.83 (7) | C20—C19—H19A | 110.2 |
O5—Nd—N3 | 24.79 (6) | O3—C19—H19B | 110.2 |
O1—Nd—N3 | 138.81 (6) | C20—C19—H19B | 110.2 |
O3—Nd—N3 | 151.21 (6) | H19A—C19—H19B | 108.5 |
N5—Nd—N3 | 103.84 (7) | O4—C20—N2 | 122.4 (2) |
C1—O1—C11 | 115.55 (18) | O4—C20—C19 | 118.4 (2) |
C1—O1—Nd | 127.03 (14) | N2—C20—C19 | 119.2 (2) |
C11—O1—Nd | 117.13 (14) | N2—C21—C23 | 111.8 (2) |
C12—O2—Nd | 124.54 (16) | N2—C21—C22 | 112.0 (2) |
C10—O3—C19 | 115.49 (18) | C23—C21—C22 | 112.7 (3) |
C10—O3—Nd | 123.33 (14) | N2—C21—H21 | 106.6 |
C19—O3—Nd | 120.22 (14) | C23—C21—H21 | 106.6 |
C20—O4—Nd | 133.57 (16) | C22—C21—H21 | 106.6 |
N3—O5—Nd | 96.10 (16) | C21—C22—H22A | 109.5 |
N3—O6—Nd | 97.59 (15) | C21—C22—H22B | 109.5 |
N4—O8—Nd | 96.88 (18) | H22A—C22—H22B | 109.5 |
N4—O9—Nd | 97.58 (19) | C21—C22—H22C | 109.5 |
N5—O11—Nd | 96.55 (16) | H22A—C22—H22C | 109.5 |
N5—O12—Nd | 96.55 (16) | H22B—C22—H22C | 109.5 |
C12—N1—C13 | 122.0 (2) | C21—C23—H23A | 109.5 |
C12—N1—C16 | 119.4 (2) | C21—C23—H23B | 109.5 |
C13—N1—C16 | 118.5 (2) | H23A—C23—H23B | 109.5 |
C20—N2—C24 | 123.1 (2) | C21—C23—H23C | 109.5 |
C20—N2—C21 | 119.4 (2) | H23A—C23—H23C | 109.5 |
C24—N2—C21 | 117.4 (2) | H23B—C23—H23C | 109.5 |
O7—N3—O5 | 122.2 (3) | N2—C24—C26 | 110.7 (2) |
O7—N3—O6 | 121.8 (2) | N2—C24—C25 | 111.3 (3) |
O5—N3—O6 | 116.0 (2) | C26—C24—C25 | 112.3 (3) |
O7—N3—Nd | 175.08 (19) | N2—C24—H24 | 107.4 |
O5—N3—Nd | 59.11 (13) | C26—C24—H24 | 107.4 |
O6—N3—Nd | 57.32 (13) | C25—C24—H24 | 107.4 |
O10—N4—O8 | 122.7 (3) | C24—C25—H25A | 109.5 |
O10—N4—O9 | 121.9 (3) | C24—C25—H25B | 109.5 |
O8—N4—O9 | 115.4 (3) | H25A—C25—H25B | 109.5 |
O10—N4—Nd | 179.3 (3) | C24—C25—H25C | 109.5 |
O8—N4—Nd | 58.02 (15) | H25A—C25—H25C | 109.5 |
O9—N4—Nd | 57.36 (15) | H25B—C25—H25C | 109.5 |
O13—N5—O11 | 122.8 (3) | C24—C26—H26A | 109.5 |
O13—N5—O12 | 120.9 (3) | C24—C26—H26B | 109.5 |
O11—N5—O12 | 116.3 (2) | H26A—C26—H26B | 109.5 |
O13—N5—Nd | 173.9 (2) | C24—C26—H26C | 109.5 |
O11—N5—Nd | 58.40 (14) | H26A—C26—H26C | 109.5 |
O12—N5—Nd | 58.28 (14) | H26B—C26—H26C | 109.5 |
C2—C1—O1 | 124.5 (2) | C28—C27—H27A | 109.5 |
C2—C1—C10 | 120.7 (2) | C28—C27—H27B | 109.5 |
O1—C1—C10 | 114.8 (2) | H27A—C27—H27B | 109.5 |
C1—C2—C3 | 120.4 (2) | C28—C27—H27C | 109.5 |
C1—C2—H2 | 119.8 | H27A—C27—H27C | 109.5 |
C3—C2—H2 | 119.8 | H27B—C27—H27C | 109.5 |
C4—C3—C8 | 119.0 (2) | O14—C28—C29 | 121.5 (5) |
C4—C3—C2 | 121.8 (2) | O14—C28—C27 | 121.6 (4) |
C8—C3—C2 | 119.2 (2) | C29—C28—C27 | 116.8 (4) |
C5—C4—C3 | 120.5 (3) | C28—C29—H29A | 109.5 |
C5—C4—H4 | 119.7 | C28—C29—H29B | 109.5 |
C3—C4—H4 | 119.7 | H29A—C29—H29B | 109.5 |
C4—C5—C6 | 120.4 (3) | C28—C29—H29C | 109.5 |
C4—C5—H5 | 119.8 | H29A—C29—H29C | 109.5 |
C6—C5—H5 | 119.8 | H29B—C29—H29C | 109.5 |
C7—C6—C5 | 120.6 (3) |