By employing the semi-rigid multidentate carboxylic acid ligand 4,4′,4′′-{[(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene)]tris(oxy)}tribenzoic acid (denoted H3L), a new lanthanum coordination polymer, namely poly[[bis(dimethylformamide)(μ6-4,4′,4′′-{[(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene)]tris(oxy)}tribenzoato)lanthanum(III)] dimethylformamide tetrasolvate 0.25-hydrate], {[La(C33H27O9)(C3H7NO)2]·4C3H7NO·0.25H2O}n or {[La(L)(DMF)2]·4(DMF)·0.25(H2O)}n (DMF is dimethylformamide) (1), was prepared and characterized by single-crystal X-ray diffraction, elemental analysis, thermogravimetric analysis, IR spectroscopy and photoluminescence studies. The asymmetric unit contains one LaIII cation, one anionic L3− ligand, two coordinated DMF molecules, four free DMF molecules and one-quarter of a free water molecule. Compound 1 possesses (3,6)-connected two-dimensional kgd topology sheets consisting of secondary building units of La2 clusters and L3− ligands, which further stack into three-dimensional supramolecular networks through π–π interactions. Compound 1 exhibits a photoluminescence emission at room temperature, with a peak at 410 nm, owing to a ligand-centred excited state.
Supporting information
CCDC reference: 1946722
Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
Poly[[bis(dimethylformamide)(µ
6-4,4',4''-{[(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene)]tris(oxy)}tribenzoato)lanthanum(III)]
dimethylformamide tetrasolvate 0.25-hydrate]
top
Crystal data top
[La(C33H27O9)(C3H7NO)2]·4C3H7NO·0.25H2O | Z = 2 |
Mr = 1149.53 | F(000) = 1193 |
Triclinic, P1 | Dx = 1.390 Mg m−3 |
a = 12.947 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.889 (3) Å | Cell parameters from 1570 reflections |
c = 16.2890 (11) Å | θ = 2.2–20.5° |
α = 77.482 (3)° | µ = 0.85 mm−1 |
β = 73.859 (3)° | T = 291 K |
γ = 85.101 (2)° | Block, colourless |
V = 2745.8 (9) Å3 | 0.28 × 0.24 × 0.22 mm |
Data collection top
Bruker SMART APEXII area detector diffractometer | 11881 independent reflections |
Radiation source: microfocus sealed X-ray tube, Incoatec Iµs | 8526 reflections with I > 2σ(I) |
Mirror optics monochromator | Rint = 0.026 |
Detector resolution: 7.9 pixels mm-1 | θmax = 27.0°, θmin = 1.5° |
ω and φ scans | h = −16→10 |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | k = −17→17 |
Tmin = 0.797, Tmax = 0.835 | l = −20→20 |
23526 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.060 | H-atom parameters constrained |
wR(F2) = 0.147 | w = 1/[σ2(Fo2) + (0.089P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.001 |
11881 reflections | Δρmax = 0.85 e Å−3 |
680 parameters | Δρmin = −0.68 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Data reductions and absorption corrections of compound 1
were performed using the SAINT and SADABS programs, (Bruker, 2009,
2008)
respectively. The structures were solved by direct method using the SHELXS-97
program (Sheldrick, 2008) and refined with full-matrix least squares
on F2
using the SHELXL program (Sheldrick, 2015) under Olex2 (Dolomanov
et al., 2009) software package. All the non-hydrogen atoms
were refined anisotropically. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 1.0715 (4) | 0.4752 (3) | 0.0866 (3) | 0.0391 (11) | |
C2 | 1.1349 (4) | 0.4096 (3) | 0.0359 (3) | 0.0421 (12) | |
C3 | 1.2367 (4) | 0.4331 (4) | −0.0117 (3) | 0.0427 (12) | |
C4 | 1.2833 (4) | 0.5219 (3) | −0.0121 (3) | 0.0403 (12) | |
C5 | 1.2199 (4) | 0.5841 (3) | 0.0414 (3) | 0.0401 (12) | |
C6 | 1.1186 (4) | 0.5609 (3) | 0.0930 (3) | 0.0399 (11) | |
C7 | 1.0835 (4) | 0.3143 (3) | 0.0362 (3) | 0.0430 (12) | |
H7A | 1.033377 | 0.328992 | 0.001182 | 0.065* | |
H7B | 1.046444 | 0.284933 | 0.094966 | 0.065* | |
H7C | 1.138492 | 0.269244 | 0.012704 | 0.065* | |
C8 | 1.3950 (4) | 0.5461 (4) | −0.0668 (3) | 0.0424 (12) | |
H8A | 1.397916 | 0.557328 | −0.127924 | 0.064* | |
H8B | 1.416396 | 0.604538 | −0.054204 | 0.064* | |
H8C | 1.442336 | 0.492008 | −0.053184 | 0.064* | |
C9 | 1.0582 (5) | 0.6285 (3) | 0.1559 (3) | 0.0449 (12) | |
H9A | 0.988732 | 0.602390 | 0.187244 | 0.067* | |
H9B | 1.098764 | 0.631373 | 0.196485 | 0.067* | |
H9C | 1.049749 | 0.693572 | 0.123121 | 0.067* | |
C10 | 0.9538 (4) | 0.4562 (4) | 0.1352 (3) | 0.0444 (12) | |
H10A | 0.917753 | 0.516415 | 0.150618 | 0.053* | |
H10B | 0.917486 | 0.433202 | 0.098643 | 0.053* | |
C11 | 0.8593 (4) | 0.3311 (3) | 0.2501 (3) | 0.0421 (12) | |
C12 | 0.8623 (4) | 0.2535 (3) | 0.3201 (3) | 0.0416 (12) | |
H12 | 0.924563 | 0.240106 | 0.338930 | 0.050* | |
C13 | 0.7725 (5) | 0.1965 (3) | 0.3616 (4) | 0.0471 (13) | |
H13 | 0.774761 | 0.144618 | 0.408071 | 0.057* | |
C14 | 0.6797 (4) | 0.2163 (3) | 0.3341 (3) | 0.0417 (12) | |
C15 | 0.6774 (4) | 0.2956 (3) | 0.2640 (3) | 0.0404 (12) | |
H15 | 0.614918 | 0.310336 | 0.245662 | 0.048* | |
C16 | 0.7675 (5) | 0.3514 (4) | 0.2225 (4) | 0.0480 (13) | |
H16 | 0.765800 | 0.403007 | 0.175667 | 0.058* | |
C17 | 0.5842 (4) | 0.1541 (3) | 0.3759 (3) | 0.0368 (11) | |
C18 | 0.6982 (5) | −0.3621 (4) | 0.0673 (3) | 0.0426 (12) | |
H18A | 0.706952 | −0.294479 | 0.035211 | 0.051* | |
H18B | 0.622351 | −0.377038 | 0.084915 | 0.051* | |
C19 | 0.7029 (4) | −0.3092 (4) | 0.1979 (3) | 0.0430 (12) | |
C20 | 0.6255 (4) | −0.2408 (3) | 0.1849 (3) | 0.0415 (12) | |
H20 | 0.594043 | −0.237494 | 0.139490 | 0.050* | |
C21 | 0.5931 (4) | −0.1734 (3) | 0.2432 (3) | 0.0398 (11) | |
H21 | 0.541965 | −0.123621 | 0.235035 | 0.048* | |
C22 | 0.6393 (4) | −0.1834 (3) | 0.3121 (3) | 0.0365 (11) | |
C23 | 0.7182 (4) | −0.2571 (3) | 0.3224 (3) | 0.0383 (11) | |
H23 | 0.748673 | −0.263156 | 0.368717 | 0.046* | |
C24 | 0.7528 (4) | −0.3229 (4) | 0.2634 (3) | 0.0414 (11) | |
H24 | 0.805556 | −0.371755 | 0.269098 | 0.050* | |
C25 | 0.6009 (4) | −0.1188 (3) | 0.3770 (3) | 0.0348 (11) | |
C26 | 0.2671 (4) | −0.3217 (3) | 0.0507 (3) | 0.0442 (12) | |
H26A | 0.321265 | −0.295242 | −0.002269 | 0.053* | |
H26B | 0.210957 | −0.271659 | 0.062253 | 0.053* | |
C27 | 0.3182 (4) | −0.2829 (3) | 0.1701 (3) | 0.0426 (12) | |
C28 | 0.3322 (4) | −0.3185 (4) | 0.2515 (3) | 0.0474 (13) | |
H28 | 0.342725 | −0.385866 | 0.270417 | 0.057* | |
C29 | 0.3306 (4) | −0.2520 (3) | 0.3070 (3) | 0.0436 (12) | |
H29 | 0.341147 | −0.275873 | 0.362090 | 0.052* | |
C30 | 0.3136 (4) | −0.1519 (3) | 0.2796 (3) | 0.0438 (12) | |
C31 | 0.3020 (4) | −0.1179 (4) | 0.1986 (3) | 0.0447 (13) | |
H31 | 0.294210 | −0.050238 | 0.179449 | 0.054* | |
C32 | 0.3011 (4) | −0.1810 (3) | 0.1422 (3) | 0.0399 (12) | |
H32 | 0.289552 | −0.156038 | 0.087572 | 0.048* | |
C33 | 0.3140 (4) | −0.0848 (4) | 0.3371 (3) | 0.0415 (12) | |
C34 | 0.3016 (5) | 0.2692 (3) | 0.3356 (3) | 0.0450 (12) | |
H34 | 0.349794 | 0.307305 | 0.346782 | 0.054* | |
C35 | 0.3089 (5) | 0.3961 (4) | 0.2005 (4) | 0.0516 (14) | |
H35A | 0.355134 | 0.426569 | 0.223790 | 0.077* | |
H35B | 0.249000 | 0.439880 | 0.193582 | 0.077* | |
H35C | 0.348311 | 0.382206 | 0.144832 | 0.077* | |
C36 | 0.1922 (5) | 0.2480 (4) | 0.2360 (4) | 0.0552 (15) | |
H36A | 0.229746 | 0.194063 | 0.211005 | 0.083* | |
H36B | 0.161815 | 0.291673 | 0.193948 | 0.083* | |
H36C | 0.135817 | 0.222856 | 0.286748 | 0.083* | |
C37 | 0.1259 (4) | 0.0936 (3) | 0.5647 (3) | 0.0423 (12) | |
H37 | 0.157946 | 0.153881 | 0.555189 | 0.051* | |
C38 | −0.0344 (5) | 0.1619 (4) | 0.6638 (4) | 0.0555 (15) | |
H38A | 0.017366 | 0.195912 | 0.678486 | 0.083* | |
H38B | −0.085966 | 0.132299 | 0.716280 | 0.083* | |
H38C | −0.070726 | 0.207944 | 0.627357 | 0.083* | |
C39 | −0.0381 (5) | −0.0087 (4) | 0.6262 (4) | 0.0543 (15) | |
H39A | −0.090058 | 0.005751 | 0.592787 | 0.081* | |
H39B | −0.074274 | −0.030976 | 0.686653 | 0.081* | |
H39C | 0.011386 | −0.059391 | 0.605831 | 0.081* | |
C40 | 0.8626 (5) | 0.1240 (4) | 0.0782 (4) | 0.0574 (16) | |
H40 | 0.840441 | 0.178366 | 0.104204 | 0.069* | |
C41 | 0.8587 (5) | −0.0633 (4) | 0.0990 (4) | 0.0539 (15) | |
H41A | 0.928190 | −0.094759 | 0.095917 | 0.081* | |
H41B | 0.845981 | −0.049727 | 0.042169 | 0.081* | |
H41C | 0.804359 | −0.106022 | 0.139080 | 0.081* | |
C42 | 0.8305 (5) | 0.0269 (4) | 0.2244 (4) | 0.0579 (16) | |
H42A | 0.754608 | 0.019431 | 0.250299 | 0.087* | |
H42B | 0.852263 | 0.086973 | 0.234061 | 0.087* | |
H42C | 0.868861 | −0.028040 | 0.250450 | 0.087* | |
C43 | 0.4718 (5) | 0.1860 (4) | 0.0251 (4) | 0.0561 (15) | |
H43 | 0.423260 | 0.168739 | −0.001618 | 0.067* | |
C44 | 0.5734 (6) | 0.0137 (4) | 0.0741 (4) | 0.0633 (16) | |
H44A | 0.609622 | −0.004536 | 0.119453 | 0.095* | |
H44B | 0.624080 | 0.012819 | 0.018587 | 0.095* | |
H44C | 0.517832 | −0.032223 | 0.083752 | 0.095* | |
C45 | 0.5315 (5) | 0.1601 (4) | 0.1496 (4) | 0.0561 (15) | |
H45A | 0.493808 | 0.222819 | 0.146471 | 0.084* | |
H45B | 0.605532 | 0.169154 | 0.145665 | 0.084* | |
H45C | 0.499384 | 0.117213 | 0.203961 | 0.084* | |
C46 | 0.1367 (5) | 0.4051 (4) | 0.5044 (4) | 0.0530 (14) | |
H46 | 0.201151 | 0.438383 | 0.485630 | 0.064* | |
C47 | 0.0808 (6) | 0.4868 (4) | 0.3612 (4) | 0.0585 (15) | |
H47A | 0.136321 | 0.533666 | 0.348479 | 0.088* | |
H47B | 0.012407 | 0.520933 | 0.366149 | 0.088* | |
H47C | 0.094570 | 0.450687 | 0.315098 | 0.088* | |
C48 | −0.0081 (5) | 0.3434 (4) | 0.4668 (4) | 0.0604 (16) | |
H48A | −0.044132 | 0.355106 | 0.421188 | 0.091* | |
H48B | −0.058968 | 0.350202 | 0.520845 | 0.091* | |
H48C | 0.023022 | 0.277825 | 0.472327 | 0.091* | |
C49 | 0.5183 (5) | 0.4737 (4) | 0.3611 (4) | 0.0491 (14) | |
H49 | 0.561414 | 0.522246 | 0.320952 | 0.059* | |
C50 | 0.4953 (4) | 0.3376 (3) | 0.4928 (3) | 0.0427 (12) | |
H50A | 0.446913 | 0.363231 | 0.539867 | 0.064* | |
H50B | 0.544376 | 0.290259 | 0.515145 | 0.064* | |
H50C | 0.454977 | 0.306182 | 0.465051 | 0.064* | |
C51 | 0.6629 (5) | 0.4404 (4) | 0.4334 (3) | 0.0491 (13) | |
H51A | 0.692281 | 0.493431 | 0.385917 | 0.074* | |
H51B | 0.709287 | 0.382976 | 0.429115 | 0.074* | |
H51C | 0.657144 | 0.459549 | 0.487730 | 0.074* | |
La1 | 0.37578 (2) | 0.03871 (2) | 0.44013 (2) | 0.02861 (10) | |
N1 | 0.2689 (4) | 0.3027 (3) | 0.2612 (3) | 0.0505 (12) | |
N2 | 0.0222 (4) | 0.0826 (3) | 0.6156 (3) | 0.0492 (11) | |
N3 | 0.8547 (5) | 0.0306 (3) | 0.1294 (3) | 0.0622 (14) | |
N4 | 0.5249 (4) | 0.1146 (3) | 0.0748 (3) | 0.0559 (13) | |
N5 | 0.0796 (4) | 0.4174 (3) | 0.4445 (3) | 0.0589 (13) | |
N6 | 0.5556 (4) | 0.4180 (3) | 0.4293 (3) | 0.0506 (12) | |
O1 | 0.9516 (3) | 0.3821 (2) | 0.2128 (2) | 0.0431 (8) | |
O2 | 0.5047 (3) | 0.1692 (2) | 0.3440 (2) | 0.0421 (8) | |
O3 | 0.5798 (2) | 0.0907 (2) | 0.44560 (19) | 0.0302 (7) | |
O4 | 0.7405 (3) | −0.3769 (2) | 0.1419 (2) | 0.0442 (8) | |
O5 | 0.5289 (3) | −0.0539 (2) | 0.3638 (2) | 0.0400 (8) | |
O6 | 0.6423 (2) | −0.12618 (19) | 0.44032 (18) | 0.0283 (7) | |
O7 | 0.3138 (3) | −0.3512 (2) | 0.1225 (2) | 0.0454 (9) | |
O8 | 0.3036 (3) | −0.1179 (2) | 0.4167 (2) | 0.0415 (8) | |
O9 | 0.3237 (3) | 0.0070 (2) | 0.3077 (2) | 0.0412 (8) | |
O10 | 0.2722 (3) | 0.1922 (2) | 0.3891 (2) | 0.0391 (8) | |
O11 | 0.1790 (3) | 0.0271 (2) | 0.5305 (2) | 0.0381 (8) | |
O12 | 0.8993 (4) | 0.1368 (3) | −0.0033 (3) | 0.0646 (12) | |
O13 | 0.4926 (4) | 0.2747 (3) | 0.0184 (3) | 0.0650 (12) | |
O14 | 0.1168 (4) | 0.3564 (3) | 0.5807 (3) | 0.0637 (11) | |
O15 | 0.4264 (3) | 0.4597 (3) | 0.3522 (3) | 0.0551 (10) | |
O1W | 0.1471 (15) | 0.0759 (11) | 0.1221 (13) | 0.072 (5) | 0.25 |
H1WA | 0.128456 | 0.032768 | 0.168917 | 0.108* | 0.25 |
H1WB | 0.098136 | 0.120638 | 0.121067 | 0.108* | 0.25 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.035 (3) | 0.033 (2) | 0.043 (3) | −0.003 (2) | −0.011 (2) | 0.005 (2) |
C2 | 0.043 (3) | 0.042 (2) | 0.046 (3) | −0.012 (2) | −0.015 (3) | −0.010 (2) |
C3 | 0.033 (3) | 0.045 (3) | 0.040 (3) | −0.001 (2) | 0.003 (2) | −0.007 (2) |
C4 | 0.037 (3) | 0.041 (2) | 0.036 (3) | −0.009 (2) | −0.009 (2) | 0.008 (2) |
C5 | 0.049 (3) | 0.043 (2) | 0.030 (3) | −0.013 (2) | −0.009 (2) | −0.009 (2) |
C6 | 0.038 (3) | 0.041 (2) | 0.040 (3) | −0.011 (2) | −0.006 (2) | −0.006 (2) |
C7 | 0.047 (3) | 0.037 (2) | 0.049 (3) | −0.006 (2) | −0.016 (3) | −0.010 (2) |
C8 | 0.040 (3) | 0.049 (3) | 0.039 (3) | −0.008 (2) | −0.009 (3) | −0.011 (2) |
C9 | 0.050 (3) | 0.039 (2) | 0.040 (3) | 0.004 (2) | −0.007 (3) | −0.006 (2) |
C10 | 0.043 (3) | 0.043 (2) | 0.043 (3) | −0.010 (2) | −0.014 (3) | 0.006 (2) |
C11 | 0.043 (3) | 0.037 (2) | 0.040 (3) | −0.012 (2) | −0.011 (3) | 0.010 (2) |
C12 | 0.039 (3) | 0.041 (2) | 0.042 (3) | −0.001 (2) | −0.009 (2) | −0.006 (2) |
C13 | 0.054 (4) | 0.035 (2) | 0.042 (3) | 0.003 (2) | −0.014 (3) | 0.014 (2) |
C14 | 0.037 (3) | 0.040 (2) | 0.043 (3) | −0.006 (2) | −0.009 (3) | 0.002 (2) |
C15 | 0.045 (3) | 0.038 (2) | 0.039 (3) | −0.016 (2) | −0.010 (2) | −0.006 (2) |
C16 | 0.042 (3) | 0.048 (3) | 0.044 (3) | −0.003 (2) | −0.014 (3) | 0.013 (2) |
C17 | 0.029 (3) | 0.039 (2) | 0.035 (3) | −0.004 (2) | 0.005 (2) | −0.007 (2) |
C18 | 0.048 (3) | 0.045 (2) | 0.038 (3) | 0.007 (2) | −0.015 (3) | −0.014 (2) |
C19 | 0.044 (3) | 0.043 (2) | 0.037 (3) | 0.005 (2) | −0.003 (3) | −0.010 (2) |
C20 | 0.042 (3) | 0.038 (2) | 0.045 (3) | 0.014 (2) | −0.014 (3) | −0.013 (2) |
C21 | 0.040 (3) | 0.046 (2) | 0.035 (3) | −0.005 (2) | −0.006 (2) | −0.015 (2) |
C22 | 0.033 (3) | 0.040 (2) | 0.033 (3) | −0.010 (2) | −0.006 (2) | −0.0013 (19) |
C23 | 0.041 (3) | 0.035 (2) | 0.035 (3) | −0.006 (2) | −0.009 (2) | 0.0020 (19) |
C24 | 0.036 (3) | 0.044 (2) | 0.036 (3) | −0.005 (2) | 0.002 (2) | −0.004 (2) |
C25 | 0.038 (3) | 0.027 (2) | 0.040 (3) | −0.006 (2) | −0.007 (2) | −0.0082 (18) |
C26 | 0.047 (3) | 0.045 (2) | 0.045 (3) | −0.014 (2) | −0.011 (3) | −0.014 (2) |
C27 | 0.043 (3) | 0.044 (2) | 0.047 (3) | −0.014 (2) | −0.011 (3) | −0.017 (2) |
C28 | 0.054 (3) | 0.046 (3) | 0.052 (3) | −0.010 (2) | −0.021 (3) | −0.017 (2) |
C29 | 0.043 (3) | 0.046 (2) | 0.047 (3) | −0.014 (2) | −0.013 (3) | −0.013 (2) |
C30 | 0.041 (3) | 0.047 (3) | 0.048 (3) | −0.016 (2) | −0.013 (3) | −0.012 (2) |
C31 | 0.050 (3) | 0.041 (2) | 0.045 (3) | −0.012 (2) | −0.013 (3) | −0.010 (2) |
C32 | 0.042 (3) | 0.042 (2) | 0.036 (3) | −0.013 (2) | −0.008 (2) | −0.008 (2) |
C33 | 0.035 (3) | 0.050 (3) | 0.045 (3) | −0.015 (2) | −0.011 (2) | −0.016 (2) |
C34 | 0.045 (3) | 0.043 (2) | 0.038 (3) | −0.010 (2) | 0.005 (3) | −0.006 (2) |
C35 | 0.047 (3) | 0.052 (3) | 0.050 (3) | −0.013 (3) | −0.015 (3) | 0.007 (2) |
C36 | 0.050 (4) | 0.050 (3) | 0.053 (4) | −0.013 (3) | −0.012 (3) | 0.020 (3) |
C37 | 0.040 (3) | 0.041 (2) | 0.050 (3) | −0.009 (2) | −0.016 (3) | −0.010 (2) |
C38 | 0.045 (3) | 0.046 (3) | 0.065 (4) | −0.009 (3) | 0.005 (3) | −0.011 (3) |
C39 | 0.045 (3) | 0.048 (3) | 0.045 (3) | −0.013 (3) | 0.014 (3) | 0.015 (2) |
C40 | 0.064 (4) | 0.060 (3) | 0.051 (4) | −0.020 (3) | −0.013 (3) | −0.014 (3) |
C41 | 0.058 (4) | 0.054 (3) | 0.046 (3) | −0.016 (3) | 0.001 (3) | −0.016 (2) |
C42 | 0.056 (4) | 0.059 (3) | 0.063 (4) | −0.016 (3) | −0.013 (3) | −0.020 (3) |
C43 | 0.056 (4) | 0.050 (3) | 0.062 (4) | 0.000 (3) | −0.017 (3) | −0.009 (3) |
C44 | 0.059 (4) | 0.059 (3) | 0.064 (4) | 0.013 (3) | −0.008 (3) | −0.012 (3) |
C45 | 0.049 (4) | 0.063 (3) | 0.048 (3) | −0.018 (3) | 0.008 (3) | −0.014 (3) |
C46 | 0.055 (4) | 0.053 (3) | 0.055 (4) | 0.014 (3) | −0.027 (3) | −0.009 (3) |
C47 | 0.062 (4) | 0.070 (4) | 0.042 (3) | 0.008 (3) | −0.015 (3) | −0.011 (3) |
C48 | 0.060 (4) | 0.063 (3) | 0.068 (4) | −0.011 (3) | −0.021 (3) | −0.025 (3) |
C49 | 0.058 (4) | 0.042 (2) | 0.050 (3) | −0.014 (3) | −0.015 (3) | −0.010 (2) |
C50 | 0.051 (3) | 0.041 (2) | 0.038 (3) | −0.013 (2) | −0.011 (3) | −0.008 (2) |
C51 | 0.058 (4) | 0.045 (3) | 0.042 (3) | −0.014 (3) | −0.006 (3) | −0.009 (2) |
La1 | 0.02964 (16) | 0.03034 (14) | 0.02944 (15) | −0.00946 (10) | −0.00916 (11) | −0.00858 (10) |
N1 | 0.043 (3) | 0.043 (2) | 0.056 (3) | −0.010 (2) | −0.011 (2) | 0.011 (2) |
N2 | 0.041 (3) | 0.047 (2) | 0.046 (3) | −0.010 (2) | 0.014 (2) | −0.013 (2) |
N3 | 0.071 (4) | 0.056 (3) | 0.054 (3) | −0.019 (3) | −0.019 (3) | 0.010 (2) |
N4 | 0.059 (3) | 0.049 (2) | 0.061 (3) | −0.020 (2) | −0.016 (3) | −0.008 (2) |
N5 | 0.065 (4) | 0.051 (2) | 0.063 (3) | 0.008 (2) | −0.021 (3) | −0.015 (2) |
N6 | 0.054 (3) | 0.047 (2) | 0.043 (3) | −0.009 (2) | 0.006 (2) | −0.014 (2) |
O1 | 0.037 (2) | 0.0437 (17) | 0.038 (2) | −0.0131 (16) | −0.0044 (17) | 0.0104 (15) |
O2 | 0.044 (2) | 0.0383 (16) | 0.0381 (19) | −0.0103 (15) | −0.0122 (18) | 0.0103 (14) |
O3 | 0.0322 (17) | 0.0315 (13) | 0.0310 (17) | −0.0115 (13) | −0.0101 (14) | −0.0082 (13) |
O4 | 0.047 (2) | 0.0419 (17) | 0.042 (2) | 0.0055 (16) | −0.0100 (18) | −0.0118 (15) |
O5 | 0.037 (2) | 0.0481 (18) | 0.0363 (19) | −0.0067 (17) | −0.0058 (16) | −0.0144 (15) |
O6 | 0.0280 (17) | 0.0312 (13) | 0.0291 (16) | −0.0083 (13) | −0.0083 (14) | −0.0096 (12) |
O7 | 0.054 (2) | 0.0397 (16) | 0.050 (2) | −0.0109 (16) | −0.0196 (19) | −0.0137 (15) |
O8 | 0.042 (2) | 0.0388 (16) | 0.045 (2) | −0.0157 (15) | −0.0065 (17) | −0.0108 (15) |
O9 | 0.047 (2) | 0.0431 (17) | 0.0398 (19) | −0.0122 (16) | −0.0156 (17) | −0.0113 (15) |
O10 | 0.039 (2) | 0.0375 (15) | 0.041 (2) | −0.0084 (15) | −0.0088 (16) | −0.0082 (14) |
O11 | 0.0324 (19) | 0.0410 (16) | 0.0393 (19) | −0.0098 (15) | −0.0075 (16) | −0.0043 (14) |
O12 | 0.065 (3) | 0.067 (2) | 0.069 (3) | −0.019 (2) | −0.019 (2) | −0.021 (2) |
O13 | 0.076 (3) | 0.054 (2) | 0.068 (3) | 0.007 (2) | −0.023 (3) | −0.018 (2) |
O14 | 0.061 (3) | 0.056 (2) | 0.065 (3) | −0.014 (2) | −0.016 (2) | 0.010 (2) |
O15 | 0.060 (3) | 0.0470 (19) | 0.058 (3) | 0.0099 (19) | −0.020 (2) | −0.0083 (18) |
O1W | 0.062 (12) | 0.047 (8) | 0.114 (15) | 0.006 (8) | −0.014 (11) | −0.044 (9) |
Geometric parameters (Å, º) top
C1—C2 | 1.417 (7) | C34—O10 | 1.236 (6) |
C1—C6 | 1.418 (6) | C35—H35A | 0.9600 |
C1—C10 | 1.524 (7) | C35—H35B | 0.9600 |
C2—C3 | 1.356 (7) | C35—H35C | 0.9600 |
C2—C7 | 1.530 (5) | C35—N1 | 1.484 (6) |
C3—C4 | 1.417 (6) | C36—H36A | 0.9600 |
C3—C18i | 1.523 (7) | C36—H36B | 0.9600 |
C4—C5 | 1.409 (7) | C36—H36C | 0.9600 |
C4—C8 | 1.495 (7) | C36—N1 | 1.491 (6) |
C5—C6 | 1.369 (7) | C37—H37 | 0.9300 |
C5—C26ii | 1.544 (5) | C37—N2 | 1.369 (7) |
C6—C9 | 1.545 (7) | C37—O11 | 1.241 (6) |
C7—H7A | 0.9600 | C38—H38A | 0.9600 |
C7—H7B | 0.9600 | C38—H38B | 0.9600 |
C7—H7C | 0.9600 | C38—H38C | 0.9600 |
C8—H8A | 0.9648 | C38—N2 | 1.512 (7) |
C8—H8B | 0.9587 | C39—H39A | 0.9600 |
C8—H8C | 0.9565 | C39—H39B | 0.9600 |
C9—H9A | 0.9600 | C39—H39C | 0.9600 |
C9—H9B | 0.9600 | C39—N2 | 1.499 (6) |
C9—H9C | 0.9600 | C40—H40 | 0.9300 |
C10—H10A | 0.9700 | C40—N3 | 1.377 (7) |
C10—H10B | 0.9700 | C40—O12 | 1.258 (7) |
C10—O1 | 1.442 (6) | C41—H41A | 0.9600 |
C11—C12 | 1.396 (7) | C41—H41B | 0.9600 |
C11—C16 | 1.371 (7) | C41—H41C | 0.9600 |
C11—O1 | 1.361 (5) | C41—N3 | 1.485 (7) |
C12—H12 | 0.9300 | C42—H42A | 0.9600 |
C12—C13 | 1.388 (7) | C42—H42B | 0.9600 |
C13—H13 | 0.9300 | C42—H42C | 0.9600 |
C13—C14 | 1.382 (7) | C42—N3 | 1.481 (8) |
C14—C15 | 1.408 (7) | C43—H43 | 0.9300 |
C14—C17 | 1.482 (6) | C43—N4 | 1.399 (7) |
C15—H15 | 0.9300 | C43—O13 | 1.259 (6) |
C15—C16 | 1.382 (7) | C44—H44A | 0.9600 |
C16—H16 | 0.9300 | C44—H44B | 0.9600 |
C17—La1 | 3.064 (5) | C44—H44C | 0.9600 |
C17—O2 | 1.260 (6) | C44—N4 | 1.486 (7) |
C17—O3 | 1.267 (5) | C45—H45A | 0.9600 |
C18—H18A | 0.9700 | C45—H45B | 0.9600 |
C18—H18B | 0.9700 | C45—H45C | 0.9600 |
C18—O4 | 1.437 (6) | C45—N4 | 1.514 (7) |
C19—C20 | 1.349 (7) | C46—H46 | 0.9300 |
C19—C24 | 1.367 (7) | C46—N5 | 1.355 (7) |
C19—O4 | 1.414 (6) | C46—O14 | 1.248 (7) |
C20—H20 | 0.9300 | C47—H47A | 0.9600 |
C20—C21 | 1.432 (6) | C47—H47B | 0.9600 |
C21—H21 | 0.9300 | C47—H47C | 0.9600 |
C21—C22 | 1.389 (6) | C47—N5 | 1.481 (7) |
C22—C23 | 1.399 (7) | C48—H48A | 0.9600 |
C22—C25 | 1.488 (6) | C48—H48B | 0.9600 |
C23—H23 | 0.9300 | C48—H48C | 0.9600 |
C23—C24 | 1.426 (7) | C48—N5 | 1.513 (7) |
C24—H24 | 0.9300 | C49—H49 | 0.9300 |
C25—O5 | 1.270 (6) | C49—N6 | 1.388 (7) |
C25—O6 | 1.270 (5) | C49—O15 | 1.273 (6) |
C26—H26A | 0.9700 | C50—H50A | 0.9600 |
C26—H26B | 0.9700 | C50—H50B | 0.9600 |
C26—O7 | 1.430 (6) | C50—H50C | 0.9600 |
C27—C28 | 1.368 (7) | C50—N6 | 1.458 (6) |
C27—C32 | 1.408 (7) | C51—H51A | 0.9600 |
C27—O7 | 1.363 (5) | C51—H51B | 0.9600 |
C28—H28 | 0.9300 | C51—H51C | 0.9600 |
C28—C29 | 1.422 (6) | C51—N6 | 1.472 (7) |
C29—H29 | 0.9300 | La1—La1iii | 4.1587 (8) |
C29—C30 | 1.382 (7) | La1—O2 | 2.522 (3) |
C30—C31 | 1.347 (7) | La1—O3iii | 2.448 (3) |
C30—C33 | 1.460 (6) | La1—O3 | 2.827 (3) |
C31—H31 | 0.9300 | La1—O5 | 2.453 (4) |
C31—C32 | 1.404 (6) | La1—O6iii | 2.459 (2) |
C32—H32 | 0.9300 | La1—O8 | 2.580 (3) |
C33—La1 | 2.936 (4) | La1—O9 | 2.564 (3) |
C33—O8 | 1.251 (6) | La1—O10 | 2.529 (3) |
C33—O9 | 1.264 (6) | La1—O11 | 2.562 (3) |
C34—H34 | 0.9300 | O1W—H1WA | 0.8500 |
C34—N1 | 1.368 (7) | O1W—H1WB | 0.8500 |
| | | |
C2—C1—C6 | 119.3 (5) | H41A—C41—H41B | 109.5 |
C2—C1—C10 | 121.9 (4) | H41A—C41—H41C | 109.5 |
C6—C1—C10 | 118.8 (5) | H41B—C41—H41C | 109.5 |
C1—C2—C7 | 117.6 (4) | N3—C41—H41A | 109.5 |
C3—C2—C1 | 120.0 (4) | N3—C41—H41B | 109.5 |
C3—C2—C7 | 122.4 (5) | N3—C41—H41C | 109.5 |
C2—C3—C4 | 121.9 (5) | H42A—C42—H42B | 109.5 |
C2—C3—C18i | 118.8 (4) | H42A—C42—H42C | 109.5 |
C4—C3—C18i | 119.3 (5) | H42B—C42—H42C | 109.5 |
C3—C4—C8 | 120.4 (5) | N3—C42—H42A | 109.5 |
C5—C4—C3 | 116.9 (5) | N3—C42—H42B | 109.5 |
C5—C4—C8 | 122.7 (4) | N3—C42—H42C | 109.5 |
C4—C5—C26ii | 120.5 (4) | N4—C43—H43 | 121.5 |
C6—C5—C4 | 122.8 (4) | O13—C43—H43 | 121.5 |
C6—C5—C26ii | 116.5 (4) | O13—C43—N4 | 116.9 (5) |
C1—C6—C9 | 121.7 (5) | H44A—C44—H44B | 109.5 |
C5—C6—C1 | 118.7 (5) | H44A—C44—H44C | 109.5 |
C5—C6—C9 | 119.6 (4) | H44B—C44—H44C | 109.5 |
C2—C7—H7A | 109.5 | N4—C44—H44A | 109.5 |
C2—C7—H7B | 109.5 | N4—C44—H44B | 109.5 |
C2—C7—H7C | 109.5 | N4—C44—H44C | 109.5 |
H7A—C7—H7B | 109.5 | H45A—C45—H45B | 109.5 |
H7A—C7—H7C | 109.5 | H45A—C45—H45C | 109.5 |
H7B—C7—H7C | 109.5 | H45B—C45—H45C | 109.5 |
C4—C8—H8A | 110.4 | N4—C45—H45A | 109.5 |
C4—C8—H8B | 109.2 | N4—C45—H45B | 109.5 |
C4—C8—H8C | 108.8 | N4—C45—H45C | 109.5 |
H8A—C8—H8B | 109.2 | N5—C46—H46 | 114.8 |
H8A—C8—H8C | 109.4 | O14—C46—H46 | 114.8 |
H8B—C8—H8C | 109.9 | O14—C46—N5 | 130.4 (6) |
C6—C9—H9A | 109.5 | H47A—C47—H47B | 109.5 |
C6—C9—H9B | 109.5 | H47A—C47—H47C | 109.5 |
C6—C9—H9C | 109.5 | H47B—C47—H47C | 109.5 |
H9A—C9—H9B | 109.5 | N5—C47—H47A | 109.5 |
H9A—C9—H9C | 109.5 | N5—C47—H47B | 109.5 |
H9B—C9—H9C | 109.5 | N5—C47—H47C | 109.5 |
C1—C10—H10A | 110.2 | H48A—C48—H48B | 109.5 |
C1—C10—H10B | 110.2 | H48A—C48—H48C | 109.5 |
H10A—C10—H10B | 108.5 | H48B—C48—H48C | 109.5 |
O1—C10—C1 | 107.4 (4) | N5—C48—H48A | 109.5 |
O1—C10—H10A | 110.2 | N5—C48—H48B | 109.5 |
O1—C10—H10B | 110.2 | N5—C48—H48C | 109.5 |
C16—C11—C12 | 120.1 (5) | N6—C49—H49 | 119.2 |
O1—C11—C12 | 115.8 (4) | O15—C49—H49 | 119.2 |
O1—C11—C16 | 124.1 (4) | O15—C49—N6 | 121.5 (5) |
C11—C12—H12 | 120.0 | H50A—C50—H50B | 109.5 |
C13—C12—C11 | 120.0 (5) | H50A—C50—H50C | 109.5 |
C13—C12—H12 | 120.0 | H50B—C50—H50C | 109.5 |
C12—C13—H13 | 119.9 | N6—C50—H50A | 109.5 |
C14—C13—C12 | 120.3 (4) | N6—C50—H50B | 109.5 |
C14—C13—H13 | 119.9 | N6—C50—H50C | 109.5 |
C13—C14—C15 | 119.1 (4) | H51A—C51—H51B | 109.5 |
C13—C14—C17 | 120.9 (4) | H51A—C51—H51C | 109.5 |
C15—C14—C17 | 120.0 (4) | H51B—C51—H51C | 109.5 |
C14—C15—H15 | 119.9 | N6—C51—H51A | 109.5 |
C16—C15—C14 | 120.3 (5) | N6—C51—H51B | 109.5 |
C16—C15—H15 | 119.9 | N6—C51—H51C | 109.5 |
C11—C16—C15 | 120.2 (5) | C17—La1—La1iii | 59.02 (10) |
C11—C16—H16 | 119.9 | C33—La1—C17 | 122.80 (13) |
C15—C16—H16 | 119.9 | C33—La1—La1iii | 123.07 (11) |
C14—C17—La1 | 172.0 (4) | O2—La1—C17 | 23.60 (12) |
O2—C17—C14 | 118.9 (4) | O2—La1—C33 | 111.32 (13) |
O2—C17—La1 | 53.3 (2) | O2—La1—La1iii | 82.62 (8) |
O2—C17—O3 | 120.3 (4) | O2—La1—O3 | 47.96 (9) |
O3—C17—C14 | 120.6 (4) | O2—La1—O8 | 134.30 (11) |
O3—C17—La1 | 67.3 (2) | O2—La1—O9 | 91.06 (10) |
C3i—C18—H18A | 110.7 | O2—La1—O10 | 70.09 (11) |
C3i—C18—H18B | 110.7 | O2—La1—O11 | 138.56 (11) |
H18A—C18—H18B | 108.8 | O3iii—La1—C17 | 100.21 (12) |
O4—C18—C3i | 105.0 (4) | O3—La1—C17 | 24.42 (11) |
O4—C18—H18A | 110.7 | O3iii—La1—C33 | 99.45 (12) |
O4—C18—H18B | 110.7 | O3—La1—C33 | 131.34 (12) |
C20—C19—C24 | 126.3 (5) | O3iii—La1—La1iii | 41.32 (6) |
C20—C19—O4 | 121.3 (4) | O3—La1—La1iii | 34.87 (6) |
C24—C19—O4 | 112.5 (5) | O3iii—La1—O2 | 123.71 (10) |
C19—C20—H20 | 121.0 | O3iii—La1—O3 | 76.18 (9) |
C19—C20—C21 | 118.1 (5) | O3iii—La1—O5 | 74.94 (11) |
C21—C20—H20 | 121.0 | O3iii—La1—O6iii | 77.31 (9) |
C20—C21—H21 | 120.5 | O3iii—La1—O8 | 76.93 (9) |
C22—C21—C20 | 119.0 (5) | O3iii—La1—O9 | 124.55 (9) |
C22—C21—H21 | 120.5 | O3iii—La1—O10 | 152.29 (11) |
C21—C22—C23 | 119.9 (4) | O3iii—La1—O11 | 87.92 (10) |
C21—C22—C25 | 119.7 (5) | O5—La1—C17 | 67.17 (11) |
C23—C22—C25 | 120.3 (4) | O5—La1—C33 | 67.23 (12) |
C22—C23—H23 | 119.3 | O5—La1—La1iii | 63.79 (7) |
C22—C23—C24 | 121.4 (4) | O5—La1—O2 | 75.42 (11) |
C24—C23—H23 | 119.3 | O5—La1—O3 | 64.87 (9) |
C19—C24—C23 | 115.3 (5) | O5—La1—O6iii | 130.71 (10) |
C19—C24—H24 | 122.4 | O5—La1—O8 | 71.96 (10) |
C23—C24—H24 | 122.4 | O5—La1—O9 | 74.53 (11) |
O5—C25—C22 | 116.9 (4) | O5—La1—O10 | 132.54 (11) |
O6—C25—C22 | 120.8 (4) | O5—La1—O11 | 144.16 (10) |
O6—C25—O5 | 122.2 (4) | O6iii—La1—C17 | 78.87 (11) |
C5iv—C26—H26A | 110.6 | O6iii—La1—C33 | 158.14 (12) |
C5iv—C26—H26B | 110.6 | O6iii—La1—La1iii | 68.39 (7) |
H26A—C26—H26B | 108.7 | O6iii—La1—O2 | 87.62 (10) |
O7—C26—C5iv | 105.7 (4) | O6iii—La1—O3 | 69.42 (9) |
O7—C26—H26A | 110.6 | O6iii—La1—O8 | 138.06 (10) |
O7—C26—H26B | 110.6 | O6iii—La1—O9 | 153.00 (11) |
C28—C27—C32 | 119.9 (4) | O6iii—La1—O10 | 79.68 (10) |
O7—C27—C28 | 116.5 (4) | O6iii—La1—O11 | 72.92 (9) |
O7—C27—C32 | 123.4 (4) | O8—La1—C17 | 138.18 (12) |
C27—C28—H28 | 120.2 | O8—La1—C33 | 25.17 (12) |
C27—C28—C29 | 119.6 (5) | O8—La1—La1iii | 109.60 (8) |
C29—C28—H28 | 120.2 | O8—La1—O3 | 133.56 (10) |
C28—C29—H29 | 119.8 | O9—La1—C17 | 108.82 (12) |
C30—C29—C28 | 120.4 (5) | O9—La1—C33 | 25.44 (13) |
C30—C29—H29 | 119.8 | O9—La1—La1iii | 138.13 (8) |
C29—C30—C33 | 119.5 (5) | O9—La1—O3 | 127.17 (10) |
C31—C30—C29 | 119.2 (4) | O9—La1—O8 | 49.95 (10) |
C31—C30—C33 | 121.2 (4) | O10—La1—C17 | 90.23 (12) |
C30—C31—H31 | 118.9 | O10—La1—C33 | 96.15 (12) |
C30—C31—C32 | 122.3 (5) | O10—La1—La1iii | 138.62 (6) |
C32—C31—H31 | 118.9 | O10—La1—O3 | 109.70 (9) |
C27—C32—H32 | 120.8 | O10—La1—O8 | 111.73 (10) |
C31—C32—C27 | 118.5 (5) | O10—La1—O9 | 74.55 (10) |
C31—C32—H32 | 120.8 | O10—La1—O11 | 70.61 (10) |
C30—C33—La1 | 164.9 (4) | O11—La1—C17 | 148.14 (11) |
O8—C33—C30 | 119.8 (4) | O11—La1—C33 | 85.41 (12) |
O8—C33—La1 | 61.3 (2) | O11—La1—La1iii | 120.68 (7) |
O8—C33—O9 | 119.4 (4) | O11—La1—O3 | 141.44 (9) |
O9—C33—C30 | 120.8 (5) | O11—La1—O8 | 73.61 (10) |
O9—C33—La1 | 60.6 (2) | O11—La1—O9 | 90.81 (11) |
N1—C34—H34 | 117.4 | C34—N1—C35 | 121.4 (4) |
O10—C34—H34 | 117.4 | C34—N1—C36 | 122.4 (4) |
O10—C34—N1 | 125.2 (4) | C35—N1—C36 | 116.2 (4) |
H35A—C35—H35B | 109.5 | C37—N2—C38 | 120.8 (4) |
H35A—C35—H35C | 109.5 | C37—N2—C39 | 121.2 (4) |
H35B—C35—H35C | 109.5 | C39—N2—C38 | 118.0 (4) |
N1—C35—H35A | 109.5 | C40—N3—C41 | 126.2 (5) |
N1—C35—H35B | 109.5 | C40—N3—C42 | 115.1 (5) |
N1—C35—H35C | 109.5 | C42—N3—C41 | 118.5 (4) |
H36A—C36—H36B | 109.5 | C43—N4—C44 | 139.2 (5) |
H36A—C36—H36C | 109.5 | C43—N4—C45 | 105.0 (4) |
H36B—C36—H36C | 109.5 | C44—N4—C45 | 115.9 (5) |
N1—C36—H36A | 109.5 | C46—N5—C47 | 135.7 (5) |
N1—C36—H36B | 109.5 | C46—N5—C48 | 113.7 (5) |
N1—C36—H36C | 109.5 | C47—N5—C48 | 110.5 (5) |
N2—C37—H37 | 118.4 | C49—N6—C50 | 122.8 (5) |
O11—C37—H37 | 118.4 | C49—N6—C51 | 117.0 (4) |
O11—C37—N2 | 123.1 (4) | C50—N6—C51 | 120.2 (4) |
H38A—C38—H38B | 109.5 | C11—O1—C10 | 116.7 (4) |
H38A—C38—H38C | 109.5 | C17—O2—La1 | 103.1 (3) |
H38B—C38—H38C | 109.5 | C17—O3—La1iii | 164.0 (3) |
N2—C38—H38A | 109.5 | C17—O3—La1 | 88.3 (3) |
N2—C38—H38B | 109.5 | La1iii—O3—La1 | 103.82 (9) |
N2—C38—H38C | 109.5 | C19—O4—C18 | 115.7 (4) |
H39A—C39—H39B | 109.5 | C25—O5—La1 | 142.2 (3) |
H39A—C39—H39C | 109.5 | C25—O6—La1iii | 136.5 (3) |
H39B—C39—H39C | 109.5 | C27—O7—C26 | 118.1 (4) |
N2—C39—H39A | 109.5 | C33—O8—La1 | 93.6 (2) |
N2—C39—H39B | 109.5 | C33—O9—La1 | 94.0 (3) |
N2—C39—H39C | 109.5 | C34—O10—La1 | 131.8 (4) |
N3—C40—H40 | 119.6 | C37—O11—La1 | 125.2 (3) |
O12—C40—H40 | 119.6 | H1WA—O1W—H1WB | 109.5 |
O12—C40—N3 | 120.8 (6) | | |
| | | |
C1—C2—C3—C4 | 0.6 (8) | C22—C25—O6—La1iii | 175.5 (3) |
C1—C2—C3—C18i | −178.6 (4) | C23—C22—C25—O5 | −179.7 (4) |
C1—C10—O1—C11 | −159.0 (4) | C23—C22—C25—O6 | 3.3 (6) |
C2—C1—C6—C5 | 7.9 (7) | C24—C19—C20—C21 | 1.8 (8) |
C2—C1—C6—C9 | −172.4 (5) | C24—C19—O4—C18 | −175.1 (4) |
C2—C1—C10—O1 | 77.7 (6) | C25—C22—C23—C24 | 177.0 (4) |
C2—C3—C4—C5 | 1.6 (8) | C26ii—C5—C6—C1 | 179.8 (4) |
C2—C3—C4—C8 | −178.8 (5) | C26ii—C5—C6—C9 | 0.1 (7) |
C3—C4—C5—C6 | 1.0 (7) | C27—C28—C29—C30 | 0.9 (8) |
C3—C4—C5—C26ii | 175.3 (4) | C28—C27—C32—C31 | 1.7 (8) |
C3i—C18—O4—C19 | 171.6 (4) | C28—C27—O7—C26 | 161.0 (5) |
C4—C5—C6—C1 | −5.8 (8) | C28—C29—C30—C31 | −2.1 (8) |
C4—C5—C6—C9 | 174.5 (4) | C28—C29—C30—C33 | −179.0 (5) |
C5iv—C26—O7—C27 | −151.3 (4) | C29—C30—C31—C32 | 3.3 (8) |
C6—C1—C2—C3 | −5.4 (7) | C29—C30—C33—La1 | 72.7 (15) |
C6—C1—C2—C7 | 175.6 (4) | C29—C30—C33—O8 | −17.2 (7) |
C6—C1—C10—O1 | −102.0 (5) | C29—C30—C33—O9 | 163.5 (5) |
C7—C2—C3—C4 | 179.6 (5) | C30—C31—C32—C27 | −3.1 (8) |
C7—C2—C3—C18i | 0.3 (8) | C30—C33—O8—La1 | 162.8 (4) |
C8—C4—C5—C6 | −178.5 (5) | C30—C33—O9—La1 | −162.6 (4) |
C8—C4—C5—C26ii | −4.3 (7) | C31—C30—C33—La1 | −104.1 (14) |
C10—C1—C2—C3 | 174.8 (5) | C31—C30—C33—O8 | 165.9 (5) |
C10—C1—C2—C7 | −4.2 (7) | C31—C30—C33—O9 | −13.3 (8) |
C10—C1—C6—C5 | −172.3 (5) | C32—C27—C28—C29 | −0.7 (8) |
C10—C1—C6—C9 | 7.3 (7) | C32—C27—O7—C26 | −14.1 (7) |
C11—C12—C13—C14 | −0.3 (8) | C33—C30—C31—C32 | −179.9 (5) |
C12—C11—C16—C15 | 0.3 (8) | La1—C17—O3—La1iii | 139.7 (9) |
C12—C11—O1—C10 | 174.1 (4) | N1—C34—O10—La1 | 118.8 (5) |
C12—C13—C14—C15 | −0.5 (8) | N2—C37—O11—La1 | −177.0 (4) |
C12—C13—C14—C17 | 178.0 (5) | O1—C11—C12—C13 | −179.2 (5) |
C13—C14—C15—C16 | 1.1 (8) | O1—C11—C16—C15 | 179.8 (5) |
C13—C14—C17—O2 | −173.8 (5) | O2—C17—O3—La1 | 5.1 (4) |
C13—C14—C17—O3 | 10.5 (7) | O2—C17—O3—La1iii | 144.8 (7) |
C14—C15—C16—C11 | −1.0 (8) | O3—C17—O2—La1 | −5.9 (5) |
C14—C17—O2—La1 | 178.4 (4) | O4—C19—C20—C21 | −178.7 (4) |
C14—C17—O3—La1 | −179.2 (4) | O4—C19—C24—C23 | −179.8 (4) |
C14—C17—O3—La1iii | −39.5 (11) | O5—C25—O6—La1iii | −1.4 (7) |
C15—C14—C17—O2 | 4.7 (7) | O6—C25—O5—La1 | −33.1 (7) |
C15—C14—C17—O3 | −171.0 (4) | O7—C27—C28—C29 | −176.0 (5) |
C16—C11—C12—C13 | 0.4 (8) | O7—C27—C32—C31 | 176.7 (5) |
C16—C11—O1—C10 | −5.4 (8) | O8—C33—O9—La1 | 18.1 (5) |
C17—C14—C15—C16 | −177.4 (5) | O9—C33—O8—La1 | −18.0 (5) |
C18i—C3—C4—C5 | −179.2 (4) | O10—C34—N1—C35 | −179.8 (5) |
C18i—C3—C4—C8 | 0.4 (7) | O10—C34—N1—C36 | −0.3 (9) |
C19—C20—C21—C22 | −2.4 (7) | O11—C37—N2—C38 | 173.1 (5) |
C20—C19—C24—C23 | −0.3 (8) | O11—C37—N2—C39 | −6.3 (8) |
C20—C19—O4—C18 | 5.3 (7) | O12—C40—N3—C41 | −17.0 (10) |
C20—C21—C22—C23 | 1.6 (7) | O12—C40—N3—C42 | 168.6 (6) |
C20—C21—C22—C25 | −175.5 (4) | O13—C43—N4—C44 | −142.9 (7) |
C21—C22—C23—C24 | −0.1 (7) | O13—C43—N4—C45 | 36.8 (7) |
C21—C22—C25—O5 | −2.6 (6) | O14—C46—N5—C47 | 164.4 (6) |
C21—C22—C25—O6 | −179.6 (4) | O14—C46—N5—C48 | −15.2 (9) |
C22—C23—C24—C19 | −0.6 (7) | O15—C49—N6—C50 | 2.9 (8) |
C22—C25—O5—La1 | 150.0 (3) | O15—C49—N6—C51 | −180.0 (5) |
Symmetry codes: (i) −x+2, −y, −z; (ii) x+1, y+1, z; (iii) −x+1, −y, −z+1; (iv) x−1, y−1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C23—H23···O14iii | 0.93 | 2.31 | 3.063 (7) | 138 |
C41—H41A···O12i | 0.96 | 2.43 | 3.274 (8) | 147 |
C47—H47B···O14v | 0.96 | 2.41 | 3.284 (8) | 152 |
Symmetry codes: (i) −x+2, −y, −z; (iii) −x+1, −y, −z+1; (v) −x, −y+1, −z+1. |