The title compound, Dy(Hoda)3.H2oda·H2O (H2oda: oxydiacetic acid) or [Dy(C4H5O5)3]·C4H6O5·H2O, crystallizes in the monoclinic space group P21/n and is isostructural with the homologous Y, Gd, and Tb compounds. The structure is described in terms of Dy(Hoda)3 layers connected by H2oda molecules and intermolecular hydrogen bonds.
Supporting information
CCDC reference: 226646
Key indicators
- Single-crystal X-ray study
- T = 297 K
- Mean (C-C) = 0.005 Å
- R factor = 0.028
- wR factor = 0.072
- Data-to-parameter ratio = 12.7
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 16
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.75 Ratio
PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C4D
PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact O4BA .. C4C = 2.93 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 22
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
7 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
4 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART-NT (Bruker, 2001); cell refinement: SMART-NT; data reduction: SAINT-NT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT (Sheldrick, 1994); software used to prepare material for publication: SHELXTL-NT.
Tris(hydrogen oxydiacetato)dysprosium(III) oxydiacetic acid monohydrate
top
Crystal data top
[Dy(C4H5O5)3]·C4H6O5·H2O | F(000) = 1412 |
Mr = 713.84 | Dx = 1.968 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 6.5585 (5) Å | Cell parameters from 146 reflections |
b = 25.1747 (19) Å | θ = 2.4–24.6° |
c = 14.6163 (11) Å | µ = 3.20 mm−1 |
β = 93.259 (1)° | T = 297 K |
V = 2409.4 (3) Å3 | Plates, colorless |
Z = 4 | 0.28 × 0.22 × 0.14 mm |
Data collection top
Bruker SMART APEX CCD area-detector diffractometer | 5363 independent reflections |
Radiation source: fine-focus sealed tube | 4651 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
φ and ω scans | θmax = 28.0°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS in SAINT-NT; Bruker, 2002) | h = −8→8 |
Tmin = 0.44, Tmax = 0.64 | k = −31→32 |
19843 measured reflections | l = −18→18 |
Refinement top
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)] = 0.028 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.072 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.89 | w = 1/[σ2(Fo2) + (0.045P)2 + 2.6742P] where P = (Fo2 + 2Fc2)/3 |
5363 reflections | (Δ/σ)max = 0.004 |
423 parameters | Δρmax = 0.59 e Å−3 |
43 restraints | Δρmin = −0.85 e Å−3 |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Dy | 0.22758 (2) | 0.189127 (6) | 0.262614 (10) | 0.02809 (6) | |
O1A | −0.0343 (4) | 0.20188 (10) | 0.15396 (16) | 0.0376 (5) | |
O2A | −0.1902 (4) | 0.19780 (12) | 0.01667 (18) | 0.0485 (7) | |
O3A | 0.2165 (3) | 0.12527 (9) | 0.12564 (15) | 0.0324 (5) | |
O4A | 0.7332 (3) | 0.09089 (9) | 0.17401 (17) | 0.0384 (5) | |
H4A | 0.818 (5) | 0.0932 (9) | 0.221 (2) | 0.058* | |
O5A | 0.4939 (3) | 0.12416 (9) | 0.25865 (15) | 0.0342 (5) | |
C1A | −0.0556 (5) | 0.18250 (14) | 0.0763 (2) | 0.0342 (8) | |
C2A | 0.0835 (5) | 0.13844 (16) | 0.0484 (2) | 0.0381 (8) | |
H2AA | 0.009 (5) | 0.1065 (9) | 0.032 (2) | 0.046* | |
H2AB | 0.168 (5) | 0.1484 (12) | −0.0016 (17) | 0.046* | |
C3A | 0.4078 (5) | 0.10368 (14) | 0.1017 (2) | 0.0358 (7) | |
H3AA | 0.473 (5) | 0.1217 (10) | 0.0528 (17) | 0.043* | |
H3AB | 0.387 (5) | 0.0668 (5) | 0.086 (2) | 0.043* | |
C4A | 0.5498 (5) | 0.10708 (12) | 0.1860 (2) | 0.0310 (7) | |
O1B | −0.0005 (3) | 0.11974 (10) | 0.30228 (15) | 0.0363 (5) | |
O2B | −0.1561 (4) | 0.07146 (10) | 0.40383 (17) | 0.0403 (6) | |
O3B | 0.2793 (3) | 0.15342 (10) | 0.41693 (15) | 0.0355 (5) | |
O4BA | 0.6979 (6) | 0.2351 (2) | 0.4819 (3) | 0.0392 (8) | 0.571 (4) |
H4BA | 0.736 (7) | 0.2648 (9) | 0.461 (4) | 0.059* | 0.571 (4) |
O4BB | 0.7683 (9) | 0.2080 (3) | 0.4551 (4) | 0.0392 (8) | 0.429 (4) |
H4BB | 0.842 (11) | 0.2218 (9) | 0.415 (4) | 0.059* | 0.429 (4) |
O5B | 0.5058 (4) | 0.22575 (10) | 0.35140 (16) | 0.0387 (6) | |
C1B | −0.0189 (5) | 0.10177 (12) | 0.3832 (2) | 0.0294 (7) | |
C2B | 0.1402 (5) | 0.11807 (13) | 0.4555 (2) | 0.0313 (7) | |
H2BA | 0.083 (5) | 0.1354 (11) | 0.5070 (14) | 0.038* | |
H2BB | 0.216 (5) | 0.0868 (8) | 0.4766 (19) | 0.038* | |
C3B | 0.4592 (5) | 0.16461 (15) | 0.4722 (2) | 0.0342 (7) | |
H3BA | 0.541 (5) | 0.1328 (9) | 0.475 (2) | 0.041* | |
H3BB | 0.428 (5) | 0.1751 (12) | 0.5332 (11) | 0.041* | |
C4B | 0.5669 (6) | 0.20816 (18) | 0.4262 (3) | 0.0475 (10) | |
O1C | 0.0161 (4) | 0.24068 (12) | 0.34771 (17) | 0.0470 (6) | |
O2C | −0.1275 (5) | 0.31452 (16) | 0.3906 (3) | 0.0887 (14) | |
O3C | 0.2439 (3) | 0.28574 (10) | 0.23491 (16) | 0.0364 (5) | |
O4C | 0.6336 (4) | 0.27551 (10) | 0.08156 (18) | 0.0447 (6) | |
H4C | 0.695 (4) | 0.2492 (13) | 0.0542 (17) | 0.067* | |
O5C | 0.4438 (3) | 0.21659 (9) | 0.14990 (15) | 0.0331 (5) | |
C1C | −0.0013 (6) | 0.2898 (2) | 0.3472 (3) | 0.0549 (11) | |
C2C | 0.1467 (8) | 0.32174 (17) | 0.2937 (3) | 0.0533 (11) | |
H2CA | 0.074 (5) | 0.3475 (11) | 0.256 (2) | 0.064* | |
H2CB | 0.244 (5) | 0.3392 (13) | 0.336 (2) | 0.064* | |
C3C | 0.4112 (6) | 0.30716 (13) | 0.1901 (3) | 0.0409 (9) | |
H3CA | 0.506 (5) | 0.3209 (12) | 0.237 (2) | 0.049* | |
H3CB | 0.360 (5) | 0.3358 (9) | 0.151 (2) | 0.049* | |
C4C | 0.5014 (5) | 0.26259 (13) | 0.1371 (2) | 0.0346 (7) | |
O1D | 0.3021 (4) | 0.02885 (12) | 0.90477 (18) | 0.0545 (7) | |
O2D | 0.0258 (5) | 0.04327 (19) | 0.8125 (2) | 0.0818 (11) | |
H2D | −0.039 (6) | 0.039 (2) | 0.859 (2) | 0.067 (15)* | |
O3D | 0.5335 (4) | 0.01908 (12) | 0.76154 (17) | 0.0502 (7) | |
O4D | 0.7732 (5) | 0.01430 (11) | 0.5482 (2) | 0.0607 (8) | |
H4D | 0.799 (7) | 0.0359 (15) | 0.506 (2) | 0.062 (14)* | |
O5D | 0.6489 (5) | 0.08345 (11) | 0.6200 (2) | 0.0603 (8) | |
C1D | 0.2220 (6) | 0.03470 (17) | 0.8304 (3) | 0.0490 (9) | |
C2D | 0.3298 (6) | 0.03364 (19) | 0.7423 (3) | 0.0488 (9) | |
H2DA | 0.254 (5) | 0.0097 (10) | 0.701 (2) | 0.059* | |
H2DB | 0.310 (6) | 0.0697 (6) | 0.722 (3) | 0.059* | |
C3D | 0.6288 (6) | −0.00310 (15) | 0.6861 (3) | 0.0449 (9) | |
H3DA | 0.544 (4) | −0.0293 (10) | 0.654 (2) | 0.054* | |
H3DB | 0.757 (3) | −0.0191 (12) | 0.708 (3) | 0.054* | |
C4D | 0.6828 (6) | 0.03734 (14) | 0.6160 (3) | 0.0395 (8) | |
O1W | 0.7653 (5) | 0.03982 (16) | 0.9407 (2) | 0.0662 (9) | |
H1WA | 0.654 (5) | 0.037 (2) | 0.907 (3) | 0.079* | |
H1WB | 0.756 (7) | 0.0239 (19) | 0.991 (2) | 0.079* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Dy | 0.02352 (9) | 0.03842 (10) | 0.02244 (9) | −0.00396 (6) | 0.00213 (6) | 0.00505 (6) |
O1A | 0.0306 (12) | 0.0529 (14) | 0.0290 (13) | 0.0080 (11) | −0.0015 (10) | 0.0011 (10) |
O2A | 0.0335 (13) | 0.085 (2) | 0.0267 (13) | 0.0169 (13) | −0.0031 (11) | 0.0035 (12) |
O3A | 0.0259 (11) | 0.0427 (13) | 0.0284 (12) | 0.0026 (10) | −0.0005 (9) | 0.0008 (9) |
O4A | 0.0274 (12) | 0.0489 (14) | 0.0385 (14) | 0.0032 (10) | −0.0030 (10) | −0.0057 (11) |
O5A | 0.0350 (12) | 0.0390 (13) | 0.0283 (12) | 0.0034 (10) | −0.0015 (10) | 0.0048 (10) |
C1A | 0.0218 (15) | 0.054 (2) | 0.0264 (17) | −0.0018 (14) | 0.0021 (13) | 0.0039 (14) |
C2A | 0.0294 (16) | 0.057 (2) | 0.0276 (17) | 0.0037 (16) | −0.0035 (14) | −0.0055 (15) |
C3A | 0.0306 (17) | 0.0417 (19) | 0.0349 (18) | 0.0034 (15) | −0.0012 (14) | −0.0065 (14) |
C4A | 0.0286 (15) | 0.0279 (16) | 0.0361 (18) | −0.0031 (13) | −0.0013 (14) | 0.0053 (13) |
O1B | 0.0294 (12) | 0.0521 (15) | 0.0275 (12) | −0.0109 (10) | 0.0016 (10) | 0.0094 (10) |
O2B | 0.0376 (13) | 0.0444 (14) | 0.0391 (14) | −0.0134 (11) | 0.0038 (11) | 0.0096 (11) |
O3B | 0.0287 (11) | 0.0520 (15) | 0.0254 (11) | −0.0151 (10) | −0.0029 (9) | 0.0108 (10) |
O4BA | 0.031 (2) | 0.058 (3) | 0.028 (2) | −0.0095 (17) | 0.0015 (15) | −0.0046 (16) |
O4BB | 0.031 (2) | 0.058 (3) | 0.028 (2) | −0.0095 (17) | 0.0015 (15) | −0.0046 (16) |
O5B | 0.0367 (13) | 0.0484 (14) | 0.0304 (13) | −0.0144 (11) | −0.0040 (10) | 0.0071 (10) |
C1B | 0.0259 (15) | 0.0312 (16) | 0.0314 (17) | 0.0006 (13) | 0.0054 (13) | 0.0023 (12) |
C2B | 0.0363 (17) | 0.0315 (16) | 0.0269 (16) | −0.0063 (14) | 0.0081 (14) | 0.0017 (12) |
C3B | 0.0274 (16) | 0.046 (2) | 0.0287 (17) | −0.0007 (15) | −0.0029 (14) | 0.0072 (14) |
C4B | 0.038 (2) | 0.067 (3) | 0.037 (2) | −0.0207 (19) | −0.0072 (17) | 0.0093 (18) |
O1C | 0.0360 (14) | 0.071 (2) | 0.0351 (14) | −0.0032 (13) | 0.0124 (11) | 0.0015 (13) |
O2C | 0.0448 (19) | 0.135 (4) | 0.090 (3) | −0.0003 (18) | 0.0293 (19) | −0.063 (2) |
O3C | 0.0364 (13) | 0.0357 (13) | 0.0386 (13) | 0.0049 (10) | 0.0154 (11) | 0.0006 (10) |
O4C | 0.0371 (13) | 0.0480 (15) | 0.0509 (16) | 0.0052 (11) | 0.0183 (12) | 0.0165 (12) |
O5C | 0.0344 (12) | 0.0334 (12) | 0.0326 (12) | −0.0008 (10) | 0.0114 (10) | 0.0033 (9) |
C1C | 0.0303 (19) | 0.102 (4) | 0.032 (2) | 0.000 (2) | 0.0036 (16) | −0.018 (2) |
C2C | 0.062 (3) | 0.054 (2) | 0.046 (2) | 0.016 (2) | 0.022 (2) | −0.0058 (18) |
C3C | 0.043 (2) | 0.0316 (18) | 0.049 (2) | −0.0007 (15) | 0.0163 (18) | 0.0091 (15) |
C4C | 0.0297 (16) | 0.0360 (18) | 0.0386 (19) | 0.0015 (14) | 0.0070 (15) | 0.0085 (14) |
O1D | 0.0582 (17) | 0.0694 (19) | 0.0357 (15) | −0.0017 (14) | 0.0019 (13) | −0.0045 (13) |
O2D | 0.0468 (18) | 0.152 (4) | 0.047 (2) | 0.006 (2) | 0.0087 (16) | 0.000 (2) |
O3D | 0.0451 (15) | 0.0730 (19) | 0.0326 (14) | 0.0001 (13) | 0.0027 (12) | 0.0021 (12) |
O4D | 0.090 (2) | 0.0407 (16) | 0.0557 (19) | 0.0085 (15) | 0.0396 (17) | 0.0116 (13) |
O5D | 0.093 (2) | 0.0355 (15) | 0.0543 (18) | 0.0008 (15) | 0.0159 (17) | 0.0055 (12) |
C1D | 0.050 (2) | 0.053 (2) | 0.044 (2) | −0.0049 (19) | 0.0032 (19) | −0.0044 (18) |
C2D | 0.043 (2) | 0.068 (3) | 0.036 (2) | −0.001 (2) | 0.0002 (17) | 0.0042 (18) |
C3D | 0.049 (2) | 0.044 (2) | 0.042 (2) | −0.0010 (17) | 0.0107 (18) | 0.0069 (16) |
C4D | 0.044 (2) | 0.036 (2) | 0.038 (2) | −0.0028 (16) | 0.0037 (16) | 0.0049 (15) |
O1W | 0.0473 (17) | 0.104 (3) | 0.0471 (18) | −0.0104 (18) | 0.0030 (14) | 0.0009 (18) |
Geometric parameters (Å, º) top
Dy—O1A | 2.294 (2) | C2B—H2BB | 0.97 (2) |
Dy—O1C | 2.313 (3) | C3B—C4B | 1.486 (5) |
Dy—O5C | 2.339 (2) | C3B—H3BA | 0.97 (2) |
Dy—O5B | 2.365 (2) | C3B—H3BB | 0.97 (2) |
Dy—O1B | 2.392 (2) | O1C—C1C | 1.243 (6) |
Dy—O5A | 2.396 (2) | O2C—C1C | 1.238 (5) |
Dy—O3B | 2.434 (2) | O3C—C3C | 1.416 (4) |
Dy—O3C | 2.469 (3) | O3C—C2C | 1.424 (5) |
Dy—O3A | 2.565 (2) | O4C—C4C | 1.264 (4) |
O1A—C1A | 1.237 (4) | O4C—H4C | 0.88 (2) |
O2A—C1A | 1.264 (4) | O5C—C4C | 1.235 (4) |
O3A—C2A | 1.426 (4) | C1C—C2C | 1.512 (7) |
O3A—C3A | 1.429 (4) | C2C—H2CA | 0.97 (2) |
O4A—C4A | 1.291 (4) | C2C—H2CB | 0.97 (2) |
O4A—H4A | 0.86 (2) | C3C—C4C | 1.504 (5) |
O5A—C4A | 1.221 (4) | C3C—H3CA | 0.97 (2) |
C1A—C2A | 1.507 (5) | C3C—H3CB | 0.97 (2) |
C2A—H2AA | 0.97 (2) | O1D—C1D | 1.189 (5) |
C2A—H2AB | 0.97 (2) | O2D—C1D | 1.316 (5) |
C3A—C4A | 1.504 (5) | O2D—H2D | 0.83 (2) |
C3A—H3AA | 0.97 (2) | O3D—C2D | 1.398 (5) |
C3A—H3AB | 0.97 (2) | O3D—C3D | 1.413 (5) |
O1B—C1B | 1.278 (4) | O4D—C4D | 1.318 (5) |
O2B—C1B | 1.231 (4) | O4D—H4D | 0.84 (2) |
O3B—C2B | 1.415 (4) | O5D—C4D | 1.184 (5) |
O3B—C3B | 1.419 (4) | C1D—C2D | 1.504 (6) |
O4BA—C4B | 1.335 (6) | C2D—H2DA | 0.97 (2) |
O4BA—H4BA | 0.85 (2) | C2D—H2DB | 0.97 (2) |
O4BB—C4B | 1.364 (7) | C3D—C4D | 1.501 (5) |
O4BB—H4BB | 0.86 (2) | C3D—H3DA | 0.97 (2) |
O5B—C4B | 1.225 (4) | C3D—H3DB | 0.97 (2) |
C1B—C2B | 1.500 (5) | O1W—H1WA | 0.85 (2) |
C2B—H2BA | 0.97 (2) | O1W—H1WB | 0.85 (2) |
| | | |
O1A—Dy—O1C | 81.12 (9) | H4BA—O4BB—H4BB | 75 (2) |
O1A—Dy—O5C | 86.05 (9) | C4B—O5B—Dy | 123.5 (2) |
O1C—Dy—O5C | 128.24 (9) | O2B—C1B—O1B | 123.7 (3) |
O1A—Dy—O5B | 148.10 (9) | O2B—C1B—C2B | 119.0 (3) |
O1C—Dy—O5B | 87.34 (9) | O1B—C1B—C2B | 117.2 (3) |
O5C—Dy—O5B | 77.96 (8) | O3B—C2B—C1B | 109.2 (3) |
O1A—Dy—O1B | 79.40 (8) | O3B—C2B—H2BA | 108 (2) |
O1C—Dy—O1B | 82.94 (9) | C1B—C2B—H2BA | 113 (2) |
O5C—Dy—O1B | 143.05 (8) | O3B—C2B—H2BB | 108 (2) |
O5B—Dy—O1B | 128.69 (8) | C1B—C2B—H2BB | 109 (2) |
O1A—Dy—O5A | 126.64 (8) | H2BA—C2B—H2BB | 109.6 (14) |
O1C—Dy—O5A | 148.89 (9) | O3B—C3B—C4B | 106.8 (3) |
O5C—Dy—O5A | 73.30 (8) | O3B—C3B—H3BA | 107 (2) |
O5B—Dy—O5A | 74.85 (8) | C4B—C3B—H3BA | 111 (2) |
O1B—Dy—O5A | 88.52 (8) | O3B—C3B—H3BB | 112 (2) |
O1A—Dy—O3B | 138.82 (8) | C4B—C3B—H3BB | 110 (2) |
O1C—Dy—O3B | 76.42 (9) | H3BA—C3B—H3BB | 110.0 (14) |
O5C—Dy—O3B | 134.73 (8) | O5B—C4B—O4BA | 121.8 (4) |
O5B—Dy—O3B | 64.71 (7) | O5B—C4B—O4BB | 122.6 (4) |
O1B—Dy—O3B | 64.02 (7) | O5B—C4B—C3B | 122.0 (3) |
O5A—Dy—O3B | 72.95 (8) | O4BA—C4B—C3B | 113.8 (4) |
O1A—Dy—O3C | 77.67 (8) | O4BB—C4B—C3B | 109.6 (4) |
O1C—Dy—O3C | 64.43 (9) | C1C—O1C—Dy | 127.8 (2) |
O5C—Dy—O3C | 63.87 (7) | C3C—O3C—C2C | 114.9 (3) |
O5B—Dy—O3C | 70.53 (8) | C3C—O3C—Dy | 119.53 (19) |
O1B—Dy—O3C | 142.42 (8) | C2C—O3C—Dy | 120.2 (2) |
O5A—Dy—O3C | 129.05 (8) | C4C—O4C—H4C | 116 (3) |
O3B—Dy—O3C | 120.71 (8) | C4C—O5C—Dy | 125.9 (2) |
O1A—Dy—O3A | 63.94 (8) | O2C—C1C—O1C | 124.1 (5) |
O1C—Dy—O3A | 141.26 (8) | O2C—C1C—C2C | 117.8 (5) |
O5C—Dy—O3A | 68.09 (8) | O1C—C1C—C2C | 118.1 (4) |
O5B—Dy—O3A | 131.23 (8) | O3C—C2C—C1C | 107.3 (4) |
O1B—Dy—O3A | 75.01 (8) | O3C—C2C—H2CA | 108 (3) |
O5A—Dy—O3A | 62.72 (7) | C1C—C2C—H2CA | 110 (3) |
O3B—Dy—O3A | 119.22 (8) | O3C—C2C—H2CB | 112 (3) |
O3C—Dy—O3A | 119.26 (7) | C1C—C2C—H2CB | 110 (3) |
C1A—O1A—Dy | 128.4 (2) | H2CA—C2C—H2CB | 110.5 (15) |
C2A—O3A—C3A | 113.6 (2) | O3C—C3C—C4C | 107.0 (3) |
C2A—O3A—Dy | 117.47 (19) | O3C—C3C—H3CA | 107 (3) |
C3A—O3A—Dy | 116.31 (18) | C4C—C3C—H3CA | 112 (2) |
C4A—O4A—H4A | 116 (3) | O3C—C3C—H3CB | 108 (2) |
C4A—O5A—Dy | 121.1 (2) | C4C—C3C—H3CB | 113 (2) |
O1A—C1A—O2A | 123.4 (3) | H3CA—C3C—H3CB | 109.9 (15) |
O1A—C1A—C2A | 120.0 (3) | O5C—C4C—O4C | 124.4 (3) |
O2A—C1A—C2A | 116.6 (3) | O5C—C4C—C3C | 119.3 (3) |
O3A—C2A—C1A | 108.0 (3) | O4C—C4C—C3C | 116.3 (3) |
O3A—C2A—H2AA | 107 (2) | C1D—O2D—H2D | 111 (3) |
C1A—C2A—H2AA | 112 (2) | C2D—O3D—C3D | 114.0 (3) |
O3A—C2A—H2AB | 108 (2) | C4D—O4D—H4D | 112 (3) |
C1A—C2A—H2AB | 113 (2) | O1D—C1D—O2D | 125.3 (4) |
H2AA—C2A—H2AB | 109.1 (14) | O1D—C1D—C2D | 125.2 (4) |
O3A—C3A—C4A | 106.8 (3) | O2D—C1D—C2D | 109.6 (3) |
O3A—C3A—H3AA | 116 (2) | O3D—C2D—C1D | 108.8 (3) |
C4A—C3A—H3AA | 107 (2) | O3D—C2D—H2DA | 114 (2) |
O3A—C3A—H3AB | 108 (2) | C1D—C2D—H2DA | 107 (3) |
C4A—C3A—H3AB | 109 (2) | O3D—C2D—H2DB | 115 (3) |
H3AA—C3A—H3AB | 110.2 (14) | C1D—C2D—H2DB | 101 (3) |
O5A—C4A—O4A | 123.9 (3) | H2DA—C2D—H2DB | 109.8 (15) |
O5A—C4A—C3A | 122.0 (3) | O3D—C3D—C4D | 113.4 (3) |
O4A—C4A—C3A | 114.1 (3) | O3D—C3D—H3DA | 112 (2) |
C1B—O1B—Dy | 125.2 (2) | C4D—C3D—H3DA | 107 (2) |
C2B—O3B—C3B | 115.6 (2) | O3D—C3D—H3DB | 109 (2) |
C2B—O3B—Dy | 122.87 (18) | C4D—C3D—H3DB | 106 (3) |
C3B—O3B—Dy | 121.45 (18) | H3DA—C3D—H3DB | 109.9 (15) |
C4B—O4BA—H4BA | 115 (5) | O5D—C4D—O4D | 124.3 (3) |
C4B—O4BA—H4BB | 84 (3) | O5D—C4D—C3D | 125.3 (4) |
H4BA—O4BA—H4BB | 75.4 (18) | O4D—C4D—C3D | 110.4 (3) |
C4B—O4BB—H4BA | 83 (2) | H1WA—O1W—H1WB | 111 (3) |
C4B—O4BB—H4BB | 111 (6) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O4A—H4A···O1Bi | 0.86 (2) | 1.77 (2) | 2.592 (3) | 161 (2) |
O4BA—H4BA···O2Ci | 0.85 (2) | 1.89 (2) | 2.696 (6) | 160 (2) |
O4BB—H4BB···O1Ci | 0.86 (2) | 1.62 (3) | 2.464 (7) | 169 (8) |
O4C—H4C···O2Ai | 0.88 (2) | 1.61 (2) | 2.488 (4) | 173 (3) |
O1W—H1WA···O3D | 0.85 (2) | 2.28 (3) | 2.998 (4) | 142 (4) |
O1W—H1WA···O1D | 0.85 (2) | 2.32 (3) | 3.066 (4) | 146 (4) |
O1W—H1WB···O1Dii | 0.85 (2) | 2.07 (2) | 2.898 (4) | 166 (5) |
O2D—H2D···O1Wiii | 0.83 (2) | 1.80 (2) | 2.608 (5) | 164 (5) |
O4D—H4D···O2Bi | 0.84 (2) | 1.78 (2) | 2.617 (4) | 169 (5) |
C2A—H2AB···O2Civ | 0.97 (2) | 2.32 (2) | 3.288 (5) | 171 (3) |
C2B—H2BA···O4Cv | 0.97 (2) | 2.51 (2) | 3.253 (4) | 134 (3) |
C3B—H3BB···O4Cv | 0.97 (2) | 2.43 (2) | 3.127 (4) | 129 (2) |
C3C—H3CB···O5Dvi | 0.97 (2) | 2.49 (2) | 3.375 (5) | 153 (3) |
C2B—H2BB···O4Dvii | 0.97 (2) | 2.57 (2) | 3.381 (4) | 141 (3) |
C3B—H3BA···O5D | 0.97 (2) | 2.53 (3) | 3.176 (4) | 124 (2) |
C2D—H2DA···O2Bviii | 0.97 (2) | 2.61 (2) | 3.547 (5) | 162 (3) |
Symmetry codes: (i) x+1, y, z; (ii) −x+1, −y, −z+2; (iii) x−1, y, z; (iv) x+1/2, −y+1/2, z−1/2; (v) x−1/2, −y+1/2, z+1/2; (vi) x−1/2, −y+1/2, z−1/2; (vii) −x+1, −y, −z+1; (viii) −x, −y, −z+1. |