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A series of 12 inorganic–organic hybrid 4f-substituted arsenotungstates decorated with 3d-based complexes along with acetate bridging, viz. {[Cu2(H2O)(1,10-phen)2(μ-CH3COO)2]4[Ln2(H2O)2(μ-CH3COO)2(α-AsW11O39)2]}2− (LnIII = Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu), have been synthesized. These compounds were isolated using a one-pot synthetic strategy with copper, lanthanoid, trilacunary arsenotungstate and 1,10-phenanthroline as precursors. They were characterized using various analytical techniques, such as single-crystal X-ray diffraction (SC-XRD), powder XRD (PXRD), Fourier transform IR (FT–IR) spectroscopy, UV–Vis spectroscopy and thermogravimetric analysis (TGA). In all these compounds, a dinuclear Ln2(ac)2 moiety is sandwiched between two monolacunary [AsW11O39]7− polyoxometalates (POMs), where the Ln2(ac)2 moiety is comprised of two acetate ligands in a μ-κO,O′:κO fashion. Moreover, the anion is decorated by a copper–phenanthroline–acetate complex through a terminal O atom of the polyanion.
Supporting information
CCDC references: 1840909; 1840908; 1840907; 1840906; 1872077; 1840904
For all structures, data collection: CrysAlis PRO (Agilent, 2013); cell refinement: CrysAlis PRO (Agilent, 2013); data reduction: CrysAlis PRO (Agilent, 2013). Program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a) for fhsp17b; SHELXS (Sheldrick, 2008) for fhsp24d; SIR2004 (Burla et al., 2005) for fhsp25c. Program(s) used to refine structure: SHELXL (Sheldrick, 2015b) for fhsp17b; SHELXL2017 (Sheldrick, 2015) for fhsp21c, fhsp22a, fhsp23d, fhsp24d, fhsp25c. For all structures, molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
Crystal data top
C116H90.67As2Cu8Eu2K2N16O110W22·7.5(O) | F(000) = 15715 |
Mr = 8673.69 | Dx = 2.860 Mg m−3 |
Monoclinic, I2/a | Mo Kα radiation, λ = 0.71073 Å |
a = 30.5449 (13) Å | Cell parameters from 11692 reflections |
b = 14.2507 (5) Å | θ = 3.2–28.2° |
c = 48.6187 (17) Å | µ = 14.43 mm−1 |
β = 107.836 (4)° | T = 293 K |
V = 20145.9 (14) Å3 | Block, blue |
Z = 4 | 0.09 × 0.07 × 0.01 mm |
Data collection top
Agilent Xcalibur Sapphire3 diffractometer | 18907 independent reflections |
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source | 12701 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.109 |
Detector resolution: 15.9853 pixels mm-1 | θmax = 25.7°, θmin = 2.8° |
ω scans | h = −29→37 |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013) | k = −17→17 |
Tmin = 0.079, Tmax = 1.000 | l = −59→59 |
83314 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.064 | H-atom parameters constrained |
wR(F2) = 0.174 | w = 1/[σ2(Fo2) + (0.0554P)2 + 694.6223P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
18907 reflections | Δρmax = 2.78 e Å−3 |
995 parameters | Δρmin = −1.56 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.2125 (7) | −0.1049 (15) | 0.3911 (5) | 0.043 (6) | |
H1 | 0.234323 | −0.095446 | 0.381601 | 0.052* | |
C2 | 0.2264 (10) | −0.119 (2) | 0.4206 (6) | 0.069 (8)* | |
H2 | 0.257613 | −0.120681 | 0.430782 | 0.083* | |
C3 | 0.1951 (9) | −0.129 (2) | 0.4347 (5) | 0.070 (9) | |
H3 | 0.205141 | −0.138746 | 0.454616 | 0.084* | |
C4 | 0.1494 (8) | −0.1257 (16) | 0.4208 (5) | 0.045 (6) | |
C5 | 0.1125 (10) | −0.1405 (18) | 0.4327 (6) | 0.062 (8) | |
H5 | 0.119890 | −0.151202 | 0.452470 | 0.074* | |
C6 | 0.0684 (8) | −0.1399 (18) | 0.4173 (6) | 0.055 (7) | |
H6 | 0.045659 | −0.146081 | 0.426308 | 0.066* | |
C7 | 0.0565 (7) | −0.1298 (14) | 0.3869 (5) | 0.040 (6) | |
C8 | 0.0110 (8) | −0.1338 (19) | 0.3683 (6) | 0.059 (7) | |
H8 | −0.012914 | −0.145483 | 0.375867 | 0.071* | |
C9 | 0.0017 (8) | −0.1211 (16) | 0.3397 (6) | 0.060 (8) | |
H9 | −0.028394 | −0.125271 | 0.327489 | 0.072* | |
C10 | 0.0394 (9) | −0.1008 (16) | 0.3281 (6) | 0.057 (7) | |
H10 | 0.033265 | −0.088820 | 0.308482 | 0.068* | |
C11 | 0.0892 (7) | −0.1145 (17) | 0.3733 (5) | 0.047 (6) | |
C12 | 0.1363 (6) | −0.1135 (13) | 0.3918 (4) | 0.025 (4)* | |
C13 | 0.1658 (8) | −0.3367 (16) | 0.3754 (5) | 0.046 (6) | |
H13 | 0.193983 | −0.324612 | 0.372520 | 0.055* | |
C14 | 0.1667 (10) | −0.362 (2) | 0.4017 (6) | 0.075 (9) | |
H14 | 0.194602 | −0.366780 | 0.416390 | 0.090* | |
C15 | 0.1255 (12) | −0.3813 (17) | 0.4074 (7) | 0.071 (9) | |
H15 | 0.125064 | −0.396228 | 0.425903 | 0.085* | |
C16 | 0.0845 (10) | −0.377 (2) | 0.3840 (6) | 0.063 (8) | |
C17 | 0.0385 (14) | −0.395 (2) | 0.3863 (8) | 0.095 (12) | |
H17 | 0.036031 | −0.412597 | 0.404266 | 0.113* | |
C18 | 0.0010 (12) | −0.389 (3) | 0.3648 (8) | 0.096 (12) | |
H18 | −0.027611 | −0.399758 | 0.367133 | 0.116* | |
C19 | 0.0051 (10) | −0.3646 (19) | 0.3383 (9) | 0.078 (10) | |
C20 | −0.0342 (12) | −0.356 (3) | 0.3148 (9) | 0.117 (16) | |
H20 | −0.063196 | −0.369755 | 0.316396 | 0.141* | |
C21 | −0.0287 (10) | −0.329 (2) | 0.2898 (10) | 0.102 (14) | |
H21 | −0.054254 | −0.325080 | 0.273433 | 0.122* | |
C22 | 0.0159 (8) | −0.304 (2) | 0.2874 (6) | 0.071 (9) | |
H22 | 0.018147 | −0.281483 | 0.269939 | 0.085* | |
C23 | 0.0483 (8) | −0.3394 (16) | 0.3350 (6) | 0.050 (7) | |
C24 | 0.0888 (9) | −0.3474 (15) | 0.3584 (6) | 0.053 (7) | |
C25 | 0.3997 (7) | 0.6976 (14) | 0.3724 (4) | 0.031 (5) | |
H25 | 0.377103 | 0.705022 | 0.381448 | 0.038* | |
C26 | 0.3864 (7) | 0.7052 (16) | 0.3418 (4) | 0.040 (6) | |
H26 | 0.356473 | 0.721443 | 0.331216 | 0.048* | |
C27 | 0.4194 (8) | 0.6878 (17) | 0.3282 (5) | 0.050 (6) | |
H27 | 0.412408 | 0.688466 | 0.308191 | 0.060* | |
C28 | 0.4634 (8) | 0.6691 (19) | 0.3462 (4) | 0.051 (7) | |
C29 | 0.5007 (9) | 0.653 (2) | 0.3333 (5) | 0.074 (9) | |
H29 | 0.495093 | 0.651525 | 0.313379 | 0.089* | |
C30 | 0.5448 (11) | 0.639 (2) | 0.3524 (6) | 0.074 (9) | |
H30 | 0.568764 | 0.630534 | 0.344617 | 0.089* | |
C31 | 0.5556 (8) | 0.6379 (17) | 0.3832 (6) | 0.053 (7) | |
C32 | 0.5992 (8) | 0.6215 (19) | 0.4016 (5) | 0.057 (7) | |
H32 | 0.623593 | 0.609662 | 0.394436 | 0.068* | |
C33 | 0.6056 (8) | 0.6231 (19) | 0.4308 (6) | 0.064 (8) | |
H33 | 0.634932 | 0.617726 | 0.443915 | 0.077* | |
C34 | 0.5667 (7) | 0.6331 (19) | 0.4406 (5) | 0.058 (7) | |
H34 | 0.570965 | 0.629098 | 0.460313 | 0.070* | |
C35 | 0.5187 (7) | 0.6463 (16) | 0.3944 (4) | 0.037 (5) | |
C36 | 0.4729 (7) | 0.6670 (14) | 0.3752 (4) | 0.031 (5) | |
C37 | 0.5840 (7) | 0.8617 (17) | 0.4749 (5) | 0.049 (6) | |
H37 | 0.578454 | 0.860310 | 0.492655 | 0.059* | |
C38 | 0.6305 (8) | 0.8531 (16) | 0.4738 (5) | 0.048 (6) | |
H38 | 0.654529 | 0.842619 | 0.490656 | 0.058* | |
C39 | 0.6387 (8) | 0.860 (2) | 0.4486 (6) | 0.068 (9) | |
H39 | 0.668918 | 0.861931 | 0.448197 | 0.082* | |
C40 | 0.6013 (8) | 0.8654 (16) | 0.4219 (5) | 0.048 (6) | |
C41 | 0.6059 (8) | 0.8694 (19) | 0.3944 (5) | 0.058 (7) | |
H41 | 0.635032 | 0.865988 | 0.392273 | 0.069* | |
C42 | 0.5700 (10) | 0.8779 (18) | 0.3715 (5) | 0.059 (7) | |
H42 | 0.573463 | 0.875317 | 0.353179 | 0.070* | |
C43 | 0.5242 (10) | 0.8916 (14) | 0.3747 (5) | 0.050 (6) | |
C44 | 0.4849 (10) | 0.9050 (18) | 0.3514 (5) | 0.062 (8) | |
H44 | 0.487106 | 0.905185 | 0.332792 | 0.074* | |
C45 | 0.4431 (9) | 0.9178 (18) | 0.3554 (6) | 0.058 (7) | |
H45 | 0.416770 | 0.926455 | 0.339790 | 0.069* | |
C46 | 0.4410 (8) | 0.9176 (18) | 0.3841 (6) | 0.057 (7) | |
H46 | 0.413334 | 0.930705 | 0.387646 | 0.068* | |
C47 | 0.5209 (8) | 0.8869 (16) | 0.4019 (4) | 0.040 (6) | |
C48 | 0.5586 (8) | 0.8764 (15) | 0.4264 (4) | 0.041 (6) | |
C49 | 0.0955 (10) | −0.125 (2) | 0.2740 (6) | 0.070 (8) | |
C50 | 0.0798 (16) | −0.087 (3) | 0.2440 (8) | 0.16 (2) | |
H50A | 0.049302 | −0.062286 | 0.239951 | 0.234* | |
H50B | 0.079675 | −0.136756 | 0.230522 | 0.234* | |
H50C | 0.100339 | −0.038484 | 0.242066 | 0.234* | |
C51 | 0.2098 (7) | −0.1935 (15) | 0.3226 (4) | 0.037 (5) | |
C52 | 0.2579 (6) | −0.2076 (13) | 0.3208 (4) | 0.029 (5) | |
H52A | 0.281797 | −0.207358 | 0.339348 | 0.035* | |
H52B | 0.265797 | −0.166954 | 0.307017 | 0.035* | |
C53 | 0.3935 (7) | 0.7887 (17) | 0.4365 (4) | 0.041 (6) | |
C54 | 0.3427 (7) | 0.8017 (16) | 0.4336 (5) | 0.047 (6) | |
H54A | 0.324285 | 0.774972 | 0.415674 | 0.070* | |
H54B | 0.336024 | 0.867455 | 0.433920 | 0.070* | |
H54C | 0.335904 | 0.770951 | 0.449375 | 0.070* | 0.3336 |
C55 | 0.4977 (6) | 0.7223 (15) | 0.4919 (4) | 0.033 (5) | |
C56 | 0.5078 (9) | 0.6911 (18) | 0.5211 (5) | 0.057 (7) | |
H56A | 0.540306 | 0.680885 | 0.529146 | 0.085* | |
H56B | 0.491728 | 0.633559 | 0.521590 | 0.085* | |
H56C | 0.498186 | 0.737956 | 0.532235 | 0.085* | |
C57 | 0.2568 (7) | 0.0861 (13) | 0.2587 (4) | 0.033 (5) | |
C58 | 0.2480 (8) | 0.0170 (17) | 0.2806 (5) | 0.052 (6)* | |
H58A | 0.215660 | 0.003671 | 0.275499 | 0.078* | |
H58B | 0.258199 | 0.044095 | 0.299562 | 0.078* | |
H58C | 0.264537 | −0.040131 | 0.280389 | 0.078* | |
As1 | 0.29577 (6) | 0.29836 (12) | 0.37464 (3) | 0.0139 (4) | |
Cu1 | 0.13921 (9) | −0.08465 (19) | 0.33397 (6) | 0.0385 (6) | |
Cu2 | 0.11937 (9) | −0.2862 (2) | 0.31282 (6) | 0.0430 (7) | |
Cu3 | 0.46600 (8) | 0.66677 (18) | 0.43171 (5) | 0.0330 (6) | |
Cu4 | 0.48330 (9) | 0.87012 (18) | 0.44770 (6) | 0.0367 (6) | |
Eu1 | 0.23033 (3) | 0.29253 (7) | 0.28554 (2) | 0.0253 (2) | |
K1 | 0.22056 (19) | 0.5687 (4) | 0.29438 (11) | 0.0190 (12) | 0.6664 |
K2 | 0.3488 (4) | 0.5658 (8) | 0.4602 (3) | 0.022 (3) | 0.3336 |
N1 | 0.1690 (6) | −0.1051 (12) | 0.3764 (4) | 0.039 (4) | |
N2 | 0.0813 (5) | −0.0993 (15) | 0.3450 (4) | 0.048 (5) | |
N3 | 0.1281 (6) | −0.3269 (14) | 0.3525 (4) | 0.049 (5) | |
N4 | 0.0530 (6) | −0.3125 (13) | 0.3092 (5) | 0.052 (6) | |
N5 | 0.4411 (5) | 0.6811 (11) | 0.3883 (3) | 0.033 (4) | |
N6 | 0.5254 (5) | 0.6477 (12) | 0.4234 (3) | 0.033 (4) | |
N7 | 0.5496 (5) | 0.8715 (12) | 0.4512 (3) | 0.035 (4) | |
N8 | 0.4785 (6) | 0.8985 (13) | 0.4061 (4) | 0.042 (5) | |
O1 | 0.4448 (4) | 0.5088 (9) | 0.4237 (3) | 0.033 (3)* | |
O2 | 0.4630 (4) | 0.1563 (10) | 0.4232 (3) | 0.036 (3)* | |
O3 | 0.3876 (4) | 0.3093 (10) | 0.4869 (3) | 0.036 (3)* | |
O4 | 0.4157 (4) | 0.3261 (9) | 0.4013 (3) | 0.030 (3)* | |
O5 | 0.3825 (4) | 0.2225 (9) | 0.4342 (3) | 0.027 (3)* | |
O6 | 0.3724 (4) | 0.4012 (9) | 0.4343 (3) | 0.027 (3)* | |
O7 | 0.3935 (4) | 0.4761 (9) | 0.3667 (3) | 0.026 (3)* | |
O8 | 0.3515 (4) | 0.5521 (9) | 0.4016 (3) | 0.030 (3)* | |
O9 | 0.3012 (4) | 0.3842 (9) | 0.4554 (3) | 0.032 (3)* | |
O10 | 0.3140 (4) | 0.1972 (9) | 0.4547 (3) | 0.026 (3)* | |
O11 | 0.3779 (4) | 0.0728 (9) | 0.4000 (3) | 0.030 (3)* | |
O12 | 0.4104 (4) | 0.1820 (8) | 0.3664 (2) | 0.022 (3)* | |
O13 | 0.2124 (4) | 0.4595 (10) | 0.4419 (3) | 0.036 (3)* | |
O14 | 0.2309 (4) | 0.2741 (9) | 0.4342 (3) | 0.027 (3)* | |
O15 | 0.2368 (4) | 0.0778 (9) | 0.4415 (3) | 0.033 (3)* | |
O16 | 0.2978 (4) | 0.0899 (9) | 0.4079 (3) | 0.027 (3)* | |
O17 | 0.3129 (5) | −0.0656 (10) | 0.3751 (3) | 0.041 (4)* | |
O18 | 0.3397 (4) | 0.0716 (9) | 0.3429 (3) | 0.032 (3)* | |
O19 | 0.3822 (4) | 0.1587 (10) | 0.3049 (3) | 0.038 (3)* | |
O20 | 0.3673 (4) | 0.3263 (9) | 0.3332 (3) | 0.027 (3)* | |
O21 | 0.3610 (4) | 0.5022 (9) | 0.3055 (3) | 0.035 (3)* | |
O22 | 0.3101 (4) | 0.5515 (9) | 0.3437 (3) | 0.027 (3)* | |
O23 | 0.2725 (4) | 0.6612 (9) | 0.3785 (3) | 0.035 (3)* | |
O24 | 0.2736 (4) | 0.4931 (9) | 0.4089 (3) | 0.028 (3)* | |
O25 | 0.3318 (4) | 0.2140 (8) | 0.3718 (3) | 0.025 (3)* | |
O26 | 0.2902 (4) | 0.2927 (8) | 0.4080 (2) | 0.021 (3)* | |
O27 | 0.3216 (4) | 0.4001 (8) | 0.3726 (2) | 0.020 (3)* | |
O28 | 0.2456 (4) | 0.2879 (8) | 0.3490 (3) | 0.024 (3)* | |
O29 | 0.2037 (4) | 0.3829 (9) | 0.3880 (3) | 0.027 (3)* | |
O30 | 0.2167 (4) | 0.1644 (9) | 0.3872 (3) | 0.028 (3)* | |
O31 | 0.2551 (4) | 0.0894 (9) | 0.3526 (3) | 0.032 (3)* | |
O32 | 0.2978 (4) | 0.2146 (9) | 0.3089 (3) | 0.030 (3)* | |
O33 | 0.2851 (4) | 0.4033 (9) | 0.3094 (3) | 0.030 (3)* | |
O34 | 0.2331 (4) | 0.4886 (9) | 0.3533 (3) | 0.028 (3)* | |
O35 | 0.1362 (4) | 0.4591 (9) | 0.3397 (3) | 0.027 (3)* | |
O36 | 0.1569 (4) | 0.0693 (9) | 0.3398 (3) | 0.028 (3)* | |
O37 | 0.1617 (4) | 0.2665 (8) | 0.3442 (3) | 0.024 (3)* | |
O38 | 0.1963 (4) | 0.1766 (8) | 0.3070 (2) | 0.024 (3)* | |
O39 | 0.1864 (4) | 0.3862 (9) | 0.3074 (3) | 0.028 (3)* | |
O40 | 0.2366 (4) | 0.1616 (9) | 0.2540 (3) | 0.026 (3)* | |
O41 | 0.2867 (4) | 0.0660 (9) | 0.2465 (3) | 0.031 (3)* | |
O42 | 0.1524 (5) | 0.2743 (11) | 0.2517 (3) | 0.052 (4)* | |
O43 | 0.1958 (5) | −0.1145 (11) | 0.3253 (3) | 0.048 (4)* | |
O44 | 0.1852 (5) | −0.2694 (11) | 0.3184 (3) | 0.048 (4)* | |
O45 | 0.1056 (5) | −0.0686 (12) | 0.2939 (3) | 0.051 (4)* | |
O46 | 0.1022 (6) | −0.2137 (14) | 0.2771 (4) | 0.071 (5)* | |
O47 | 0.1224 (5) | −0.4204 (12) | 0.2904 (4) | 0.060 (5)* | |
O48 | 0.4931 (5) | 0.8045 (11) | 0.4847 (3) | 0.042 (4)* | |
O49 | 0.4948 (5) | 0.6565 (10) | 0.4725 (3) | 0.042 (4)* | |
O50 | 0.4170 (5) | 0.8597 (10) | 0.4387 (3) | 0.038 (3)* | |
O51 | 0.4086 (5) | 0.7060 (10) | 0.4373 (3) | 0.037 (3)* | |
O52 | 0.4837 (6) | 1.0087 (12) | 0.4675 (4) | 0.066 (5)* | |
O53 | 0.3073 (14) | 0.492 (3) | 0.5044 (9) | 0.089 (13)* | 0.5 |
O54 | 0.250000 | 0.236 (5) | 0.500000 | 0.10 (2)* | 0.5 |
O55 | 0.250000 | 0.019 (2) | 0.500000 | 0.094 (9)* | |
O56 | 0.0435 (10) | 0.104 (2) | 0.2907 (7) | 0.166 (12)* | |
O57 | 0.3316 (8) | 0.7903 (18) | 0.2540 (6) | 0.118 (8)* | |
O58 | 0.3745 (10) | 0.951 (2) | 0.2843 (7) | 0.164 (12)* | |
O59 | 0.3776 (6) | 0.0267 (13) | 0.4619 (4) | 0.069 (5)* | |
O60 | 0.2937 (7) | 0.6423 (16) | 0.2754 (5) | 0.099 (7)* | |
O61 | 0.4369 (11) | 0.512 (2) | 0.4934 (7) | 0.062 (9)* | 0.5 |
W1 | 0.39564 (3) | 0.45092 (6) | 0.40415 (2) | 0.02495 (19) | |
W2 | 0.40896 (3) | 0.19175 (6) | 0.40397 (2) | 0.02400 (18) | |
W3 | 0.35069 (3) | 0.30329 (6) | 0.45261 (2) | 0.02581 (19) | |
W4 | 0.24296 (3) | 0.39665 (6) | 0.42407 (2) | 0.02463 (19) | |
W5 | 0.25797 (3) | 0.16039 (6) | 0.42352 (2) | 0.02455 (19) | |
W6 | 0.31528 (3) | 0.05367 (6) | 0.37443 (2) | 0.02456 (18) | |
W7 | 0.35590 (3) | 0.19237 (6) | 0.32997 (2) | 0.02419 (19) | |
W8 | 0.34025 (3) | 0.44673 (6) | 0.33029 (2) | 0.02453 (19) | |
W9 | 0.28828 (3) | 0.54609 (6) | 0.37677 (2) | 0.02444 (18) | |
W10 | 0.18479 (2) | 0.39378 (5) | 0.34380 (2) | 0.02241 (18) | |
W11 | 0.19731 (3) | 0.15703 (5) | 0.34336 (2) | 0.02307 (18) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.030 (13) | 0.043 (14) | 0.058 (15) | −0.008 (10) | 0.016 (11) | −0.012 (12) |
C3 | 0.051 (17) | 0.13 (3) | 0.024 (12) | 0.010 (17) | 0.008 (12) | −0.003 (15) |
C4 | 0.049 (15) | 0.039 (14) | 0.048 (14) | 0.016 (11) | 0.019 (12) | 0.005 (11) |
C5 | 0.08 (2) | 0.063 (18) | 0.067 (18) | 0.009 (15) | 0.061 (17) | 0.018 (14) |
C6 | 0.037 (15) | 0.068 (18) | 0.073 (19) | −0.017 (13) | 0.038 (14) | −0.001 (14) |
C7 | 0.035 (13) | 0.028 (12) | 0.075 (17) | 0.008 (9) | 0.042 (13) | 0.007 (11) |
C8 | 0.022 (13) | 0.08 (2) | 0.08 (2) | −0.005 (12) | 0.013 (13) | −0.013 (16) |
C9 | 0.042 (15) | 0.032 (14) | 0.09 (2) | 0.022 (11) | −0.009 (14) | 0.015 (14) |
C10 | 0.058 (17) | 0.033 (14) | 0.077 (19) | −0.016 (12) | 0.016 (15) | −0.003 (13) |
C11 | 0.033 (13) | 0.059 (17) | 0.050 (15) | 0.009 (11) | 0.017 (11) | 0.020 (12) |
C13 | 0.049 (15) | 0.045 (15) | 0.053 (15) | 0.018 (11) | 0.028 (13) | 0.018 (12) |
C14 | 0.08 (2) | 0.09 (2) | 0.051 (18) | 0.009 (17) | 0.002 (16) | 0.018 (16) |
C15 | 0.12 (3) | 0.030 (15) | 0.08 (2) | −0.009 (15) | 0.05 (2) | 0.016 (14) |
C16 | 0.060 (19) | 0.07 (2) | 0.069 (19) | 0.008 (15) | 0.035 (17) | 0.006 (16) |
C17 | 0.14 (3) | 0.06 (2) | 0.11 (3) | 0.01 (2) | 0.08 (3) | 0.03 (2) |
C18 | 0.07 (2) | 0.14 (4) | 0.09 (3) | 0.01 (2) | 0.05 (2) | 0.02 (3) |
C19 | 0.06 (2) | 0.034 (16) | 0.14 (3) | −0.002 (14) | 0.04 (2) | −0.015 (18) |
C20 | 0.05 (2) | 0.19 (5) | 0.12 (3) | −0.02 (2) | 0.03 (2) | −0.04 (3) |
C21 | 0.04 (2) | 0.05 (2) | 0.17 (4) | 0.005 (15) | −0.02 (2) | −0.04 (2) |
C22 | 0.025 (14) | 0.10 (2) | 0.063 (18) | 0.007 (14) | −0.017 (12) | −0.028 (17) |
C23 | 0.041 (15) | 0.038 (14) | 0.09 (2) | −0.014 (11) | 0.050 (15) | −0.023 (13) |
C24 | 0.057 (17) | 0.018 (12) | 0.09 (2) | −0.017 (11) | 0.028 (16) | −0.010 (12) |
C25 | 0.033 (12) | 0.029 (12) | 0.033 (11) | 0.004 (9) | 0.012 (10) | 0.000 (9) |
C26 | 0.026 (12) | 0.065 (16) | 0.020 (10) | −0.024 (11) | −0.008 (9) | 0.001 (10) |
C27 | 0.044 (15) | 0.066 (18) | 0.044 (14) | 0.001 (12) | 0.020 (12) | −0.006 (12) |
C28 | 0.039 (14) | 0.09 (2) | 0.023 (11) | −0.011 (13) | 0.007 (10) | −0.020 (12) |
C29 | 0.053 (17) | 0.13 (3) | 0.031 (14) | −0.003 (17) | 0.000 (13) | −0.003 (16) |
C30 | 0.09 (2) | 0.09 (2) | 0.060 (19) | 0.001 (18) | 0.049 (18) | −0.021 (17) |
C31 | 0.037 (14) | 0.050 (16) | 0.078 (19) | −0.015 (11) | 0.027 (14) | −0.025 (14) |
C32 | 0.030 (13) | 0.09 (2) | 0.051 (16) | 0.008 (13) | 0.013 (12) | −0.012 (14) |
C33 | 0.037 (15) | 0.08 (2) | 0.066 (18) | 0.021 (13) | −0.001 (13) | −0.010 (15) |
C34 | 0.026 (13) | 0.09 (2) | 0.048 (15) | 0.005 (13) | −0.002 (11) | −0.009 (14) |
C35 | 0.034 (12) | 0.058 (15) | 0.016 (10) | −0.001 (10) | 0.007 (9) | −0.004 (10) |
C36 | 0.028 (11) | 0.038 (13) | 0.024 (10) | 0.001 (9) | 0.005 (9) | 0.001 (9) |
C37 | 0.039 (14) | 0.065 (18) | 0.037 (13) | −0.006 (12) | 0.003 (11) | −0.019 (12) |
C38 | 0.035 (14) | 0.049 (15) | 0.061 (16) | −0.006 (11) | 0.014 (12) | 0.005 (13) |
C39 | 0.022 (13) | 0.12 (3) | 0.076 (19) | 0.011 (14) | 0.032 (13) | 0.041 (18) |
C40 | 0.047 (15) | 0.045 (15) | 0.053 (15) | −0.003 (11) | 0.019 (12) | 0.025 (12) |
C41 | 0.045 (15) | 0.09 (2) | 0.060 (17) | 0.002 (14) | 0.045 (14) | 0.011 (15) |
C42 | 0.08 (2) | 0.068 (19) | 0.026 (13) | −0.008 (15) | 0.019 (13) | 0.010 (12) |
C43 | 0.09 (2) | 0.010 (11) | 0.048 (15) | −0.013 (12) | 0.026 (15) | −0.009 (10) |
C44 | 0.09 (2) | 0.064 (19) | 0.038 (14) | −0.030 (16) | 0.023 (15) | 0.008 (13) |
C45 | 0.054 (17) | 0.055 (17) | 0.053 (17) | −0.004 (13) | 0.000 (13) | 0.019 (13) |
C46 | 0.032 (14) | 0.052 (17) | 0.08 (2) | −0.008 (12) | 0.015 (14) | −0.012 (15) |
C47 | 0.054 (15) | 0.052 (15) | 0.028 (11) | 0.002 (11) | 0.035 (11) | −0.004 (10) |
C48 | 0.060 (16) | 0.040 (14) | 0.022 (11) | 0.006 (11) | 0.009 (11) | 0.002 (10) |
C49 | 0.09 (2) | 0.08 (2) | 0.052 (17) | 0.014 (17) | 0.045 (17) | 0.006 (16) |
C50 | 0.28 (6) | 0.08 (3) | 0.08 (3) | 0.05 (3) | 0.02 (3) | −0.02 (2) |
C51 | 0.048 (14) | 0.033 (12) | 0.037 (12) | 0.007 (10) | 0.022 (11) | 0.022 (10) |
C52 | 0.029 (11) | 0.034 (12) | 0.024 (10) | 0.001 (9) | 0.010 (9) | 0.009 (9) |
C53 | 0.034 (13) | 0.062 (17) | 0.030 (12) | −0.002 (11) | 0.015 (10) | −0.007 (11) |
C54 | 0.025 (12) | 0.047 (15) | 0.061 (16) | 0.006 (10) | 0.003 (11) | 0.001 (12) |
C55 | 0.019 (11) | 0.046 (14) | 0.040 (12) | 0.007 (9) | 0.019 (9) | 0.006 (10) |
C56 | 0.070 (18) | 0.074 (19) | 0.031 (13) | −0.021 (14) | 0.021 (13) | −0.008 (12) |
C57 | 0.050 (13) | 0.017 (10) | 0.036 (11) | −0.016 (9) | 0.018 (10) | −0.013 (9) |
As1 | 0.0167 (9) | 0.0147 (9) | 0.0102 (8) | 0.0009 (7) | 0.0042 (7) | 0.0010 (7) |
Cu1 | 0.0394 (16) | 0.0404 (16) | 0.0384 (15) | −0.0018 (12) | 0.0157 (13) | −0.0024 (12) |
Cu2 | 0.0353 (15) | 0.0445 (18) | 0.0515 (17) | −0.0022 (13) | 0.0168 (13) | −0.0061 (14) |
Cu3 | 0.0329 (14) | 0.0396 (16) | 0.0259 (13) | −0.0019 (11) | 0.0080 (11) | −0.0044 (11) |
Cu4 | 0.0348 (15) | 0.0373 (16) | 0.0385 (15) | −0.0028 (12) | 0.0121 (12) | −0.0031 (12) |
Eu1 | 0.0279 (5) | 0.0287 (6) | 0.0200 (5) | −0.0006 (4) | 0.0081 (4) | −0.0004 (4) |
K1 | 0.020 (3) | 0.024 (3) | 0.018 (3) | −0.008 (2) | 0.014 (2) | −0.011 (2) |
K2 | 0.031 (7) | 0.015 (6) | 0.032 (7) | 0.011 (5) | 0.026 (6) | 0.015 (5) |
N1 | 0.036 (11) | 0.033 (11) | 0.046 (11) | −0.002 (8) | 0.008 (9) | 0.007 (9) |
N2 | 0.015 (9) | 0.083 (16) | 0.040 (11) | −0.010 (9) | −0.004 (8) | −0.010 (10) |
N3 | 0.019 (10) | 0.059 (14) | 0.072 (14) | −0.004 (9) | 0.019 (10) | −0.003 (11) |
N4 | 0.035 (11) | 0.036 (12) | 0.094 (17) | −0.008 (9) | 0.035 (12) | −0.035 (11) |
N5 | 0.027 (10) | 0.033 (10) | 0.035 (10) | 0.009 (8) | 0.004 (8) | 0.015 (8) |
N6 | 0.020 (9) | 0.049 (11) | 0.027 (9) | −0.002 (8) | 0.003 (7) | −0.007 (8) |
N7 | 0.032 (10) | 0.049 (12) | 0.023 (9) | −0.010 (8) | 0.006 (8) | 0.001 (8) |
N8 | 0.027 (10) | 0.043 (12) | 0.053 (12) | 0.009 (8) | 0.008 (9) | 0.015 (9) |
W1 | 0.0241 (4) | 0.0295 (4) | 0.0204 (4) | −0.0042 (3) | 0.0055 (3) | −0.0028 (3) |
W2 | 0.0216 (4) | 0.0297 (4) | 0.0201 (4) | 0.0023 (3) | 0.0055 (3) | −0.0003 (3) |
W3 | 0.0284 (4) | 0.0323 (5) | 0.0167 (4) | 0.0007 (3) | 0.0069 (3) | −0.0008 (3) |
W4 | 0.0271 (4) | 0.0298 (5) | 0.0187 (4) | 0.0026 (3) | 0.0095 (3) | −0.0019 (3) |
W5 | 0.0268 (4) | 0.0295 (5) | 0.0189 (4) | 0.0000 (3) | 0.0092 (3) | 0.0030 (3) |
W6 | 0.0246 (4) | 0.0259 (4) | 0.0230 (4) | 0.0017 (3) | 0.0070 (3) | −0.0008 (3) |
W7 | 0.0232 (4) | 0.0322 (5) | 0.0172 (4) | 0.0019 (3) | 0.0063 (3) | −0.0025 (3) |
W8 | 0.0257 (4) | 0.0289 (4) | 0.0191 (4) | −0.0040 (3) | 0.0071 (3) | 0.0002 (3) |
W9 | 0.0253 (4) | 0.0254 (4) | 0.0221 (4) | −0.0012 (3) | 0.0065 (3) | −0.0018 (3) |
W10 | 0.0224 (4) | 0.0261 (4) | 0.0196 (4) | 0.0011 (3) | 0.0078 (3) | −0.0004 (3) |
W11 | 0.0238 (4) | 0.0259 (4) | 0.0203 (4) | −0.0029 (3) | 0.0079 (3) | −0.0005 (3) |
Geometric parameters (Å, º) top
C1—C2 | 1.38 (3) | Cu4—N8 | 2.022 (18) |
C1—N1 | 1.30 (2) | Cu4—O48 | 1.966 (15) |
C2—C3 | 1.35 (3) | Cu4—O50 | 1.941 (14) |
C3—C4 | 1.35 (3) | Cu4—O52 | 2.195 (18) |
C4—C5 | 1.43 (3) | Eu1—O28 | 2.977 (12) |
C4—C12 | 1.35 (3) | Eu1—O32 | 2.312 (13) |
C5—C6 | 1.33 (3) | Eu1—O33 | 2.334 (13) |
C6—C7 | 1.42 (3) | Eu1—O38 | 2.360 (11) |
C7—C8 | 1.41 (3) | Eu1—O39 | 2.362 (12) |
C7—C11 | 1.37 (3) | Eu1—O40 | 2.458 (12) |
C8—C9 | 1.34 (3) | Eu1—O40ii | 2.518 (12) |
C9—C10 | 1.46 (3) | Eu1—O41ii | 2.503 (13) |
C10—N2 | 1.29 (3) | Eu1—O42 | 2.458 (16) |
C11—C12 | 1.44 (3) | Eu1—W10 | 3.8020 (11) |
C11—N2 | 1.34 (3) | Eu1—W11 | 3.7928 (12) |
C12—N1 | 1.43 (2) | K1—O22 | 3.044 (13) |
C13—C14 | 1.32 (3) | K1—O33 | 3.015 (14) |
C13—N3 | 1.34 (3) | K1—O34 | 2.998 (13) |
C14—C15 | 1.40 (4) | K1—O39 | 2.941 (14) |
C15—C16 | 1.41 (4) | K1—O41ii | 2.723 (14) |
C16—C17 | 1.47 (4) | K1—O44iii | 2.938 (16) |
C16—C24 | 1.36 (3) | K1—O47iii | 2.949 (17) |
C17—C18 | 1.30 (4) | K1—O57iv | 3.13 (3) |
C18—C19 | 1.37 (4) | K1—O60 | 2.87 (2) |
C19—C20 | 1.39 (5) | K1—W9 | 3.918 (6) |
C19—C23 | 1.42 (3) | K1—W10 | 3.845 (5) |
C20—C21 | 1.34 (5) | K2—O6 | 2.857 (16) |
C21—C22 | 1.44 (4) | K2—O8 | 2.885 (16) |
C22—N4 | 1.30 (3) | K2—O9 | 2.942 (17) |
C23—C24 | 1.41 (3) | K2—O24 | 3.011 (18) |
C23—N4 | 1.36 (3) | K2—O51 | 3.135 (17) |
C24—N3 | 1.35 (3) | K2—O53 | 3.00 (4) |
C25—C26 | 1.42 (3) | K2—O61 | 2.79 (4) |
C25—N5 | 1.29 (2) | K2—W1 | 3.814 (11) |
C26—C27 | 1.39 (3) | K2—W3 | 3.761 (11) |
C27—C28 | 1.39 (3) | K2—W4 | 3.983 (12) |
C28—C29 | 1.48 (3) | K2—W9 | 3.919 (12) |
C28—C36 | 1.35 (3) | O1—W1 | 1.723 (13) |
C29—C30 | 1.39 (4) | O2—W2 | 1.706 (13) |
C30—C31 | 1.43 (3) | O3—W3 | 1.706 (13) |
C31—C32 | 1.38 (3) | O4—W1 | 1.900 (13) |
C31—C35 | 1.40 (3) | O4—W2 | 1.934 (13) |
C32—C33 | 1.37 (3) | O5—W2 | 1.932 (12) |
C33—C34 | 1.41 (3) | O5—W3 | 1.898 (12) |
C34—N6 | 1.30 (2) | O6—W1 | 1.947 (12) |
C35—C36 | 1.45 (3) | O6—W3 | 1.882 (12) |
C35—N6 | 1.36 (2) | O7—W1 | 1.838 (12) |
C36—N5 | 1.33 (2) | O7—W8 | 2.046 (12) |
C37—C38 | 1.44 (3) | O8—W1 | 1.951 (12) |
C37—N7 | 1.31 (2) | O8—W9 | 1.941 (12) |
C38—C39 | 1.33 (3) | O9—W3 | 1.938 (12) |
C39—C40 | 1.45 (3) | O9—W4 | 1.963 (13) |
C40—C41 | 1.38 (3) | O10—W3 | 1.902 (12) |
C40—C48 | 1.40 (3) | O10—W5 | 1.979 (12) |
C41—C42 | 1.31 (3) | O11—W2 | 1.924 (13) |
C42—C43 | 1.47 (3) | O11—W6 | 1.954 (12) |
C43—C44 | 1.39 (3) | O12—W2 | 1.846 (11) |
C43—C47 | 1.36 (3) | O12—W7 | 2.031 (11) |
C44—C45 | 1.36 (3) | O13—W4 | 1.710 (13) |
C45—C46 | 1.42 (3) | O14—W4 | 1.880 (12) |
C46—N8 | 1.34 (3) | O14—W5 | 1.960 (12) |
C47—C48 | 1.39 (3) | O15—W5 | 1.707 (13) |
C47—N8 | 1.38 (2) | O16—W5 | 1.907 (12) |
C48—N7 | 1.32 (2) | O16—W6 | 1.931 (12) |
C49—C50 | 1.49 (4) | O17—W6 | 1.702 (15) |
C49—O45 | 1.22 (3) | O18—W6 | 1.916 (12) |
C49—O46 | 1.28 (3) | O18—W7 | 1.947 (13) |
C51—C52 | 1.51 (3) | O19—W7 | 1.720 (13) |
C51—O43 | 1.22 (2) | O20—W7 | 1.938 (12) |
C51—O44 | 1.30 (2) | O20—W8 | 1.890 (12) |
C52—K1i | 3.50 (2) | O21—W8 | 1.716 (13) |
C53—C54 | 1.53 (3) | O22—W8 | 1.966 (12) |
C53—O50 | 1.23 (2) | O22—W9 | 1.923 (11) |
C53—O51 | 1.26 (3) | O23—W9 | 1.719 (13) |
C55—C56 | 1.43 (3) | O24—W4 | 1.933 (12) |
C55—O48 | 1.22 (2) | O24—W9 | 1.906 (12) |
C55—O49 | 1.31 (2) | O25—W2 | 2.418 (12) |
C57—C58 | 1.53 (3) | O25—W6 | 2.351 (12) |
C57—Eu1ii | 2.88 (2) | O25—W7 | 2.386 (11) |
C57—O40 | 1.23 (2) | O26—W3 | 2.384 (11) |
C57—O41 | 1.27 (2) | O26—W4 | 2.362 (11) |
As1—O25 | 1.664 (12) | O26—W5 | 2.356 (11) |
As1—O26 | 1.684 (11) | O27—W1 | 2.421 (11) |
As1—O27 | 1.669 (11) | O27—W8 | 2.389 (11) |
As1—O28 | 1.659 (12) | O27—W9 | 2.352 (11) |
Cu1—Cu2 | 3.049 (4) | O28—W10 | 2.346 (12) |
Cu1—N1 | 2.006 (18) | O28—W11 | 2.341 (12) |
Cu1—N2 | 2.012 (17) | O29—W4 | 1.807 (12) |
Cu1—O36 | 2.257 (13) | O29—W10 | 2.054 (12) |
Cu1—O43 | 1.947 (15) | O30—W5 | 1.828 (12) |
Cu1—O45 | 1.919 (16) | O30—W11 | 2.035 (12) |
Cu2—K1i | 4.041 (6) | O31—W6 | 1.890 (13) |
Cu2—N3 | 1.95 (2) | O31—W11 | 1.938 (12) |
Cu2—N4 | 2.017 (17) | O32—W7 | 1.783 (12) |
Cu2—O44 | 1.960 (15) | O33—W8 | 1.790 (12) |
Cu2—O46 | 1.948 (19) | O34—W9 | 1.906 (12) |
Cu2—O47 | 2.217 (17) | O34—W10 | 1.950 (12) |
Cu3—Cu4 | 3.005 (4) | O35—W10 | 1.710 (12) |
Cu3—N5 | 2.024 (16) | O36—W11 | 1.728 (12) |
Cu3—N6 | 1.996 (15) | O37—W10 | 1.949 (12) |
Cu3—O1 | 2.341 (14) | O37—W11 | 1.909 (12) |
Cu3—O49 | 1.914 (15) | O38—W11 | 1.778 (11) |
Cu3—O51 | 1.936 (14) | O39—W10 | 1.791 (12) |
Cu4—N7 | 1.978 (16) | | |
| | | |
N1—C1—C2 | 121 (2) | O61—K2—O9 | 99.9 (8) |
C3—C2—C1 | 120 (3) | O61—K2—O24 | 137.9 (9) |
C2—C3—C4 | 122 (2) | O61—K2—O51 | 79.4 (8) |
C3—C4—C5 | 128 (2) | O61—K2—O53 | 92.0 (11) |
C3—C4—C12 | 117 (2) | O61—K2—W1 | 77.8 (7) |
C12—C4—C5 | 115 (2) | O61—K2—W3 | 75.1 (8) |
C6—C5—C4 | 124 (2) | O61—K2—W4 | 126.8 (8) |
C5—C6—C7 | 119 (2) | O61—K2—W9 | 130.2 (8) |
C8—C7—C6 | 124 (2) | W1—K2—W4 | 81.8 (2) |
C11—C7—C6 | 122 (2) | W1—K2—W9 | 52.46 (15) |
C11—C7—C8 | 115 (2) | W3—K2—W1 | 58.84 (17) |
C9—C8—C7 | 121 (2) | W3—K2—W4 | 52.39 (16) |
C8—C9—C10 | 119 (2) | W3—K2—W9 | 81.0 (2) |
N2—C10—C9 | 120 (2) | W9—K2—W4 | 55.84 (17) |
C7—C11—C12 | 116 (2) | C1—N1—C12 | 118.4 (18) |
N2—C11—C7 | 126 (2) | C1—N1—Cu1 | 129.0 (15) |
N2—C11—C12 | 118.0 (18) | C12—N1—Cu1 | 112.4 (12) |
C4—C12—C11 | 124.7 (18) | C10—N2—C11 | 119 (2) |
C4—C12—N1 | 121.6 (18) | C10—N2—Cu1 | 127.7 (18) |
N1—C12—C11 | 113.6 (16) | C11—N2—Cu1 | 113.3 (14) |
C14—C13—N3 | 126 (2) | C13—N3—C24 | 113 (2) |
C13—C14—C15 | 119 (3) | C13—N3—Cu2 | 132.4 (15) |
C14—C15—C16 | 118 (3) | C24—N3—Cu2 | 114.2 (17) |
C15—C16—C17 | 124 (3) | C22—N4—C23 | 118 (2) |
C24—C16—C15 | 116 (3) | C22—N4—Cu2 | 131 (2) |
C24—C16—C17 | 119 (3) | C23—N4—Cu2 | 111.1 (17) |
C18—C17—C16 | 124 (3) | C25—N5—C36 | 118.0 (17) |
C17—C18—C19 | 118 (3) | C25—N5—Cu3 | 129.2 (14) |
C18—C19—C20 | 119 (3) | C36—N5—Cu3 | 112.8 (12) |
C18—C19—C23 | 121 (3) | C34—N6—C35 | 118.3 (18) |
C20—C19—C23 | 119 (4) | C34—N6—Cu3 | 130.9 (15) |
C21—C20—C19 | 117 (4) | C35—N6—Cu3 | 110.8 (13) |
C20—C21—C22 | 122 (3) | C37—N7—C48 | 118.3 (19) |
N4—C22—C21 | 121 (3) | C37—N7—Cu4 | 126.9 (15) |
C24—C23—C19 | 120 (3) | C48—N7—Cu4 | 114.6 (15) |
N4—C23—C19 | 123 (3) | C46—N8—C47 | 121 (2) |
N4—C23—C24 | 117 (2) | C46—N8—Cu4 | 128.5 (16) |
C16—C24—C23 | 117 (2) | C47—N8—Cu4 | 109.9 (13) |
N3—C24—C16 | 127 (3) | W1—O1—Cu3 | 134.6 (7) |
N3—C24—C23 | 116 (2) | W1—O4—W2 | 151.4 (7) |
N5—C25—C26 | 123.7 (19) | W3—O5—W2 | 152.9 (7) |
C27—C26—C25 | 118.0 (19) | W1—O6—K2 | 103.5 (5) |
C26—C27—C28 | 116 (2) | W3—O6—K2 | 103.1 (5) |
C27—C28—C29 | 119 (2) | W3—O6—W1 | 152.7 (7) |
C36—C28—C27 | 121 (2) | W1—O7—W8 | 126.5 (6) |
C36—C28—C29 | 120 (2) | W1—O8—K2 | 102.4 (5) |
C30—C29—C28 | 117 (2) | W9—O8—K2 | 107.0 (5) |
C29—C30—C31 | 124 (2) | W9—O8—W1 | 123.0 (7) |
C32—C31—C30 | 123 (2) | W3—O9—K2 | 98.7 (5) |
C32—C31—C35 | 120 (2) | W3—O9—W4 | 122.8 (6) |
C35—C31—C30 | 117 (2) | W4—O9—K2 | 106.9 (6) |
C33—C32—C31 | 118 (2) | W3—O10—W5 | 123.7 (6) |
C32—C33—C34 | 119 (2) | W2—O11—W6 | 122.9 (7) |
N6—C34—C33 | 123 (2) | W2—O12—W7 | 126.5 (6) |
C31—C35—C36 | 119.9 (19) | W4—O14—W5 | 124.5 (6) |
N6—C35—C31 | 121 (2) | W5—O16—W6 | 148.3 (7) |
N6—C35—C36 | 118.2 (17) | W6—O18—W7 | 125.1 (7) |
C28—C36—C35 | 122.1 (18) | W8—O20—W7 | 145.6 (7) |
N5—C36—C28 | 122.8 (19) | W8—O22—K1 | 101.5 (5) |
N5—C36—C35 | 115.1 (16) | W9—O22—K1 | 101.8 (5) |
N7—C37—C38 | 121 (2) | W9—O22—W8 | 124.3 (6) |
C39—C38—C37 | 120 (2) | W4—O24—K2 | 105.2 (5) |
C38—C39—C40 | 121 (2) | W9—O24—K2 | 103.4 (5) |
C41—C40—C39 | 126 (2) | W9—O24—W4 | 149.1 (7) |
C41—C40—C48 | 121 (2) | As1—O25—W2 | 125.4 (6) |
C48—C40—C39 | 112 (2) | As1—O25—W6 | 122.7 (6) |
C42—C41—C40 | 121 (2) | As1—O25—W7 | 123.3 (6) |
C41—C42—C43 | 120 (2) | W6—O25—W2 | 91.2 (4) |
C44—C43—C42 | 123 (2) | W6—O25—W7 | 92.8 (4) |
C47—C43—C42 | 117 (2) | W7—O25—W2 | 92.3 (4) |
C47—C43—C44 | 120 (2) | As1—O26—W3 | 126.5 (6) |
C45—C44—C43 | 121 (2) | As1—O26—W4 | 122.8 (6) |
C44—C45—C46 | 118 (2) | As1—O26—W5 | 121.4 (6) |
N8—C46—C45 | 120 (2) | W4—O26—W3 | 92.4 (4) |
C43—C47—C48 | 124 (2) | W5—O26—W3 | 92.4 (4) |
C43—C47—N8 | 119 (2) | W5—O26—W4 | 92.2 (4) |
N8—C47—C48 | 117.0 (18) | As1—O27—W1 | 126.1 (6) |
C47—C48—C40 | 116.5 (19) | As1—O27—W8 | 122.3 (6) |
N7—C48—C40 | 127 (2) | As1—O27—W9 | 122.5 (6) |
N7—C48—C47 | 116 (2) | W8—O27—W1 | 92.3 (4) |
O45—C49—C50 | 117 (3) | W9—O27—W1 | 91.5 (4) |
O45—C49—O46 | 124 (3) | W9—O27—W8 | 93.0 (4) |
O46—C49—C50 | 118 (3) | As1—O28—Eu1 | 126.3 (5) |
O43—C51—C52 | 120.4 (19) | As1—O28—W10 | 122.8 (6) |
O43—C51—O44 | 125 (2) | As1—O28—W11 | 124.3 (6) |
O44—C51—C52 | 114.0 (18) | W10—O28—Eu1 | 90.3 (4) |
C51—C52—K1i | 85.9 (12) | W11—O28—Eu1 | 90.2 (4) |
O50—C53—C54 | 117 (2) | W11—O28—W10 | 92.9 (4) |
O50—C53—O51 | 125 (2) | W4—O29—W10 | 153.8 (7) |
O51—C53—C54 | 118 (2) | W5—O30—W11 | 154.5 (7) |
O48—C55—C56 | 124 (2) | W6—O31—W11 | 157.5 (7) |
O48—C55—O49 | 120.2 (19) | W7—O32—Eu1 | 161.4 (7) |
O49—C55—C56 | 116 (2) | Eu1—O33—K1 | 95.3 (4) |
C58—C57—Eu1ii | 176.0 (14) | W8—O33—Eu1 | 157.3 (7) |
O40—C57—C58 | 120.6 (18) | W8—O33—K1 | 107.4 (5) |
O40—C57—Eu1ii | 60.7 (10) | W9—O34—K1 | 103.8 (5) |
O40—C57—O41 | 120.3 (18) | W9—O34—W10 | 155.0 (7) |
O41—C57—C58 | 119.0 (18) | W10—O34—K1 | 99.8 (5) |
O41—C57—Eu1ii | 60.1 (10) | W11—O36—Cu1 | 148.4 (7) |
O25—As1—O26 | 108.0 (6) | W11—O37—W10 | 123.3 (6) |
O25—As1—O27 | 106.6 (6) | W11—O38—Eu1 | 132.3 (6) |
O27—As1—O26 | 106.8 (5) | Eu1—O39—K1 | 96.6 (4) |
O28—As1—O25 | 110.8 (6) | W10—O39—Eu1 | 132.1 (6) |
O28—As1—O26 | 112.1 (6) | W10—O39—K1 | 106.2 (5) |
O28—As1—O27 | 112.2 (6) | C57—O40—Eu1ii | 94.2 (11) |
N1—Cu1—Cu2 | 101.0 (5) | C57—O40—Eu1 | 132.9 (12) |
N1—Cu1—N2 | 82.5 (7) | Eu1—O40—Eu1ii | 113.9 (5) |
N1—Cu1—O36 | 89.8 (6) | C57—O41—Eu1ii | 93.9 (11) |
N2—Cu1—Cu2 | 83.8 (6) | C57—O41—K1ii | 126.4 (11) |
N2—Cu1—O36 | 105.3 (7) | Eu1ii—O41—K1ii | 99.1 (4) |
O36—Cu1—Cu2 | 166.8 (3) | C51—O43—Cu1 | 125.9 (14) |
O43—Cu1—Cu2 | 79.6 (5) | C51—O44—Cu2 | 130.1 (14) |
O43—Cu1—N1 | 92.2 (7) | C51—O44—K1i | 116.9 (13) |
O43—Cu1—N2 | 161.2 (8) | Cu2—O44—K1i | 109.6 (6) |
O43—Cu1—O36 | 92.6 (6) | C49—O45—Cu1 | 130.5 (19) |
O45—Cu1—Cu2 | 77.3 (5) | C49—O46—Cu2 | 128.1 (18) |
O45—Cu1—N1 | 174.8 (7) | Cu2—O47—K1i | 102.0 (6) |
O45—Cu1—N2 | 92.5 (7) | C55—O48—Cu4 | 133.8 (14) |
O45—Cu1—O36 | 92.5 (6) | C55—O49—Cu3 | 126.7 (14) |
O45—Cu1—O43 | 92.3 (6) | C53—O50—Cu4 | 128.6 (15) |
Cu1—Cu2—K1i | 118.07 (12) | C53—O51—Cu3 | 127.2 (14) |
N3—Cu2—Cu1 | 89.6 (6) | C53—O51—K2 | 111.0 (12) |
N3—Cu2—K1i | 100.6 (5) | Cu3—O51—K2 | 121.1 (6) |
N3—Cu2—N4 | 82.0 (8) | O1—W1—K2 | 81.7 (5) |
N3—Cu2—O44 | 94.3 (7) | O1—W1—O4 | 104.1 (6) |
N3—Cu2—O47 | 102.5 (7) | O1—W1—O6 | 102.5 (5) |
N4—Cu2—Cu1 | 107.2 (5) | O1—W1—O7 | 102.4 (6) |
N4—Cu2—K1i | 134.7 (5) | O1—W1—O8 | 98.6 (6) |
N4—Cu2—O47 | 89.4 (6) | O1—W1—O27 | 168.5 (5) |
O44—Cu2—Cu1 | 75.4 (5) | O4—W1—K2 | 130.9 (4) |
O44—Cu2—K1i | 43.2 (5) | O4—W1—O6 | 85.1 (5) |
O44—Cu2—N4 | 175.3 (8) | O4—W1—O8 | 156.7 (5) |
O44—Cu2—O47 | 88.8 (6) | O4—W1—O27 | 86.1 (5) |
O46—Cu2—Cu1 | 76.8 (6) | O6—W1—K2 | 46.8 (4) |
O46—Cu2—K1i | 95.1 (5) | O6—W1—O8 | 85.1 (5) |
O46—Cu2—N3 | 162.8 (8) | O6—W1—O27 | 83.3 (4) |
O46—Cu2—N4 | 91.9 (9) | O7—W1—K2 | 135.8 (4) |
O46—Cu2—O44 | 92.5 (7) | O7—W1—O4 | 91.4 (5) |
O46—Cu2—O47 | 93.4 (7) | O7—W1—O6 | 155.0 (5) |
O47—Cu2—Cu1 | 160.8 (4) | O7—W1—O8 | 88.7 (5) |
O47—Cu2—K1i | 45.5 (4) | O7—W1—O27 | 71.7 (4) |
N5—Cu3—Cu4 | 98.8 (5) | O8—W1—K2 | 47.6 (4) |
N5—Cu3—O1 | 85.8 (6) | O8—W1—O27 | 71.8 (5) |
N6—Cu3—Cu4 | 94.9 (5) | O27—W1—K2 | 95.7 (3) |
N6—Cu3—N5 | 82.9 (6) | O2—W2—O4 | 103.0 (6) |
N6—Cu3—O1 | 93.3 (6) | O2—W2—O5 | 102.2 (6) |
O1—Cu3—Cu4 | 171.1 (3) | O2—W2—O11 | 99.2 (6) |
O49—Cu3—Cu4 | 79.5 (5) | O2—W2—O12 | 101.9 (6) |
O49—Cu3—N5 | 174.9 (6) | O2—W2—O25 | 169.0 (5) |
O49—Cu3—N6 | 92.5 (6) | O4—W2—O25 | 85.9 (5) |
O49—Cu3—O1 | 96.6 (6) | O5—W2—O4 | 84.6 (5) |
O49—Cu3—O51 | 91.5 (6) | O5—W2—O25 | 84.8 (5) |
O51—Cu3—Cu4 | 77.3 (4) | O11—W2—O4 | 157.6 (5) |
O51—Cu3—N5 | 92.8 (6) | O11—W2—O5 | 88.1 (5) |
O51—Cu3—N6 | 170.5 (7) | O11—W2—O25 | 72.3 (5) |
O51—Cu3—O1 | 94.9 (5) | O12—W2—O4 | 88.4 (5) |
N7—Cu4—Cu3 | 97.2 (5) | O12—W2—O5 | 155.8 (5) |
N7—Cu4—N8 | 80.9 (7) | O12—W2—O11 | 89.7 (5) |
N7—Cu4—O52 | 94.8 (7) | O12—W2—O25 | 71.6 (4) |
N8—Cu4—Cu3 | 88.9 (5) | O3—W3—K2 | 83.1 (5) |
N8—Cu4—O52 | 104.3 (7) | O3—W3—O5 | 102.3 (6) |
O48—Cu4—Cu3 | 75.1 (4) | O3—W3—O6 | 101.7 (6) |
O48—Cu4—N7 | 93.5 (6) | O3—W3—O9 | 101.4 (6) |
O48—Cu4—N8 | 162.4 (7) | O3—W3—O10 | 102.1 (6) |
O48—Cu4—O52 | 92.8 (6) | O3—W3—O26 | 171.3 (5) |
O50—Cu4—Cu3 | 77.3 (4) | O5—W3—K2 | 132.5 (4) |
O50—Cu4—N7 | 171.4 (6) | O5—W3—O9 | 156.3 (5) |
O50—Cu4—N8 | 92.2 (6) | O5—W3—O10 | 86.4 (5) |
O50—Cu4—O48 | 91.5 (6) | O5—W3—O26 | 84.2 (5) |
O50—Cu4—O52 | 91.9 (6) | O6—W3—K2 | 47.7 (4) |
O52—Cu4—Cu3 | 163.3 (4) | O6—W3—O5 | 85.5 (5) |
C57ii—Eu1—O28 | 140.7 (4) | O6—W3—O9 | 89.3 (5) |
C57ii—Eu1—W10 | 119.6 (4) | O6—W3—O10 | 155.9 (5) |
C57ii—Eu1—W11 | 171.0 (4) | O6—W3—O26 | 84.5 (5) |
O28—Eu1—W10 | 38.1 (2) | O9—W3—K2 | 50.6 (4) |
O28—Eu1—W11 | 38.1 (2) | O9—W3—O26 | 72.3 (5) |
O32—Eu1—C57ii | 110.5 (5) | O10—W3—K2 | 139.3 (4) |
O32—Eu1—O28 | 69.3 (4) | O10—W3—O9 | 89.1 (5) |
O32—Eu1—O33 | 71.6 (4) | O10—W3—O26 | 72.2 (5) |
O32—Eu1—O38 | 83.9 (4) | O26—W3—K2 | 97.0 (3) |
O32—Eu1—O39 | 126.5 (4) | O9—W4—K2 | 45.0 (4) |
O32—Eu1—O40 | 73.4 (4) | O9—W4—O26 | 72.5 (5) |
O32—Eu1—O40ii | 89.7 (4) | O13—W4—K2 | 87.4 (5) |
O32—Eu1—O41ii | 132.6 (4) | O13—W4—O9 | 99.3 (6) |
O32—Eu1—O42 | 144.4 (5) | O13—W4—O14 | 100.0 (6) |
O32—Eu1—W10 | 106.9 (3) | O13—W4—O24 | 103.0 (6) |
O32—Eu1—W11 | 77.9 (3) | O13—W4—O26 | 168.7 (5) |
O33—Eu1—C57ii | 74.0 (5) | O13—W4—O29 | 104.1 (6) |
O33—Eu1—O28 | 68.8 (4) | O14—W4—K2 | 130.1 (4) |
O33—Eu1—O38 | 126.8 (4) | O14—W4—O9 | 85.3 (5) |
O33—Eu1—O39 | 79.3 (4) | O14—W4—O24 | 156.4 (5) |
O33—Eu1—O40 | 130.0 (4) | O14—W4—O26 | 72.1 (4) |
O33—Eu1—O40ii | 79.0 (4) | O24—W4—K2 | 46.8 (4) |
O33—Eu1—O41ii | 75.2 (4) | O24—W4—O9 | 86.0 (5) |
O33—Eu1—O42 | 143.5 (5) | O24—W4—O26 | 84.4 (5) |
O33—Eu1—W10 | 75.1 (3) | O26—W4—K2 | 91.7 (3) |
O33—Eu1—W11 | 106.8 (3) | O29—W4—K2 | 134.6 (4) |
O38—Eu1—C57ii | 158.6 (5) | O29—W4—O9 | 156.6 (5) |
O38—Eu1—O28 | 58.4 (4) | O29—W4—O14 | 91.6 (5) |
O38—Eu1—O39 | 79.0 (4) | O29—W4—O24 | 87.8 (5) |
O38—Eu1—O40ii | 148.7 (4) | O29—W4—O26 | 84.4 (5) |
O38—Eu1—O40 | 82.7 (4) | O10—W5—O26 | 71.6 (4) |
O38—Eu1—O41ii | 143.5 (4) | O14—W5—O10 | 85.1 (5) |
O38—Eu1—O42 | 75.9 (5) | O14—W5—O26 | 71.0 (4) |
O38—Eu1—W10 | 67.9 (3) | O15—W5—O10 | 99.5 (6) |
O38—Eu1—W11 | 20.3 (3) | O15—W5—O14 | 100.3 (6) |
O39—Eu1—C57ii | 102.9 (5) | O15—W5—O16 | 103.2 (6) |
O39—Eu1—O28 | 58.5 (4) | O15—W5—O26 | 167.6 (5) |
O39—Eu1—O40ii | 127.8 (4) | O15—W5—O30 | 105.0 (6) |
O39—Eu1—O40 | 150.7 (4) | O16—W5—O10 | 86.4 (5) |
O39—Eu1—O41ii | 77.7 (4) | O16—W5—O14 | 156.0 (5) |
O39—Eu1—O42 | 78.1 (5) | O16—W5—O26 | 85.0 (5) |
O39—Eu1—W10 | 20.5 (3) | O30—W5—O10 | 155.5 (5) |
O39—Eu1—W11 | 68.8 (3) | O30—W5—O14 | 90.4 (5) |
O40—Eu1—C57ii | 86.3 (5) | O30—W5—O16 | 88.2 (5) |
O40ii—Eu1—C57ii | 25.1 (5) | O30—W5—O26 | 84.2 (5) |
O40—Eu1—O28 | 127.7 (4) | O11—W6—O25 | 73.4 (5) |
O40ii—Eu1—O28 | 145.6 (4) | O16—W6—O11 | 84.0 (5) |
O40—Eu1—O40ii | 66.1 (5) | O16—W6—O25 | 84.5 (5) |
O40—Eu1—O41ii | 105.3 (4) | O17—W6—O11 | 99.5 (6) |
O40ii—Eu1—W10 | 142.6 (3) | O17—W6—O16 | 103.0 (6) |
O40—Eu1—W10 | 150.3 (3) | O17—W6—O18 | 100.3 (6) |
O40—Eu1—W11 | 99.5 (3) | O17—W6—O25 | 169.3 (5) |
O40ii—Eu1—W11 | 163.4 (3) | O17—W6—O31 | 103.9 (6) |
O41ii—Eu1—C57ii | 26.0 (5) | O18—W6—O11 | 86.9 (5) |
O41ii—Eu1—O28 | 126.9 (4) | O18—W6—O16 | 156.0 (5) |
O41ii—Eu1—O40ii | 51.0 (4) | O18—W6—O25 | 71.6 (5) |
O41ii—Eu1—W10 | 96.0 (3) | O31—W6—O11 | 156.0 (6) |
O41ii—Eu1—W11 | 145.1 (3) | O31—W6—O16 | 85.9 (5) |
O42—Eu1—C57ii | 83.6 (5) | O31—W6—O18 | 93.7 (5) |
O42—Eu1—O28 | 120.3 (4) | O31—W6—O25 | 84.0 (5) |
O42—Eu1—O40ii | 92.8 (4) | O12—W7—O25 | 69.6 (4) |
O42—Eu1—O40 | 75.3 (5) | O18—W7—O12 | 82.9 (5) |
O42—Eu1—O41ii | 72.2 (5) | O18—W7—O25 | 70.3 (5) |
O42—Eu1—W10 | 92.3 (3) | O19—W7—O12 | 99.3 (5) |
O42—Eu1—W11 | 91.2 (4) | O19—W7—O18 | 101.6 (6) |
W11—Eu1—W10 | 53.13 (2) | O19—W7—O20 | 102.8 (6) |
C52iii—K1—W9 | 71.8 (3) | O19—W7—O25 | 166.6 (5) |
C52iii—K1—W10 | 119.0 (3) | O19—W7—O32 | 103.9 (6) |
O22—K1—C52iii | 70.7 (4) | O20—W7—O12 | 85.6 (5) |
O22—K1—O57iv | 140.4 (5) | O20—W7—O18 | 154.4 (5) |
O22—K1—W9 | 28.7 (2) | O20—W7—O25 | 84.2 (5) |
O22—K1—W10 | 79.3 (3) | O32—W7—O12 | 156.8 (5) |
O33—K1—C52iii | 120.5 (4) | O32—W7—O18 | 92.0 (6) |
O33—K1—O22 | 51.9 (3) | O32—W7—O20 | 89.6 (5) |
O33—K1—O57iv | 145.9 (5) | O32—W7—O25 | 87.3 (5) |
O33—K1—W9 | 65.6 (3) | O7—W8—K1 | 132.6 (3) |
O33—K1—W10 | 68.4 (3) | O7—W8—O27 | 69.4 (4) |
O34—K1—C52iii | 93.7 (4) | O20—W8—K1 | 139.3 (4) |
O34—K1—O22 | 52.8 (3) | O20—W8—O7 | 84.7 (5) |
O34—K1—O33 | 65.7 (3) | O20—W8—O22 | 154.5 (5) |
O34—K1—O57iv | 148.0 (5) | O20—W8—O27 | 84.1 (4) |
O34—K1—W9 | 28.2 (2) | O21—W8—K1 | 88.8 (4) |
O34—K1—W10 | 30.0 (2) | O21—W8—O7 | 98.4 (5) |
O39—K1—C52iii | 145.6 (4) | O21—W8—O20 | 102.9 (6) |
O39—K1—O22 | 93.0 (4) | O21—W8—O22 | 101.2 (6) |
O39—K1—O33 | 60.4 (3) | O21—W8—O27 | 165.6 (5) |
O39—K1—O34 | 53.7 (3) | O21—W8—O33 | 104.3 (6) |
O39—K1—O47iii | 68.9 (4) | O22—W8—K1 | 49.2 (4) |
O39—K1—O57iv | 126.6 (5) | O22—W8—O7 | 83.5 (5) |
O39—K1—W9 | 79.6 (3) | O22—W8—O27 | 70.6 (4) |
O39—K1—W10 | 26.6 (2) | O27—W8—K1 | 94.1 (3) |
O41ii—K1—C52iii | 148.8 (4) | O33—W8—K1 | 46.9 (4) |
O41ii—K1—O22 | 111.7 (4) | O33—W8—O7 | 157.2 (5) |
O41ii—K1—O33 | 61.8 (4) | O33—W8—O20 | 92.4 (6) |
O41ii—K1—O34 | 112.8 (4) | O33—W8—O22 | 89.7 (5) |
O41ii—K1—O39 | 65.1 (4) | O33—W8—O27 | 87.8 (5) |
O41ii—K1—O44iii | 152.5 (5) | K1—W9—K2 | 170.51 (18) |
O41ii—K1—O47iii | 97.8 (5) | O8—W9—K1 | 138.1 (4) |
O41ii—K1—O57iv | 89.7 (6) | O8—W9—K2 | 44.8 (4) |
O41ii—K1—O60 | 85.4 (5) | O8—W9—O27 | 73.6 (5) |
O41ii—K1—W9 | 126.0 (3) | O22—W9—K1 | 49.5 (4) |
O41ii—K1—W10 | 91.4 (3) | O22—W9—K2 | 133.6 (4) |
O44iii—K1—C52iii | 41.9 (4) | O22—W9—O8 | 89.1 (5) |
O44iii—K1—O22 | 95.8 (4) | O22—W9—O27 | 72.1 (4) |
O44iii—K1—O33 | 144.1 (4) | O23—W9—K1 | 84.5 (4) |
O44iii—K1—O34 | 82.7 (4) | O23—W9—K2 | 86.0 (5) |
O44iii—K1—O39 | 114.3 (4) | O23—W9—O8 | 99.7 (6) |
O44iii—K1—O47iii | 59.6 (5) | O23—W9—O22 | 100.2 (6) |
O44iii—K1—O57iv | 68.3 (6) | O23—W9—O24 | 101.4 (6) |
O44iii—K1—W9 | 78.5 (3) | O23—W9—O27 | 169.6 (5) |
O44iii—K1—W10 | 92.9 (3) | O23—W9—O34 | 103.3 (6) |
O47iii—K1—C52iii | 100.8 (5) | O24—W9—K1 | 133.4 (4) |
O47iii—K1—O22 | 134.9 (4) | O24—W9—K2 | 48.4 (4) |
O47iii—K1—O33 | 129.3 (4) | O24—W9—O8 | 87.0 (5) |
O47iii—K1—O34 | 85.0 (4) | O24—W9—O22 | 158.4 (5) |
O47iii—K1—O57iv | 69.1 (6) | O24—W9—O27 | 86.4 (5) |
O47iii—K1—W9 | 106.2 (3) | O24—W9—O34 | 86.2 (5) |
O47iii—K1—W10 | 66.3 (3) | O27—W9—K1 | 95.2 (3) |
O57iv—K1—C52iii | 74.0 (6) | O27—W9—K2 | 94.2 (3) |
O57iv—K1—W9 | 143.9 (5) | O34—W9—K1 | 48.0 (4) |
O57iv—K1—W10 | 135.1 (5) | O34—W9—K2 | 134.4 (4) |
O60—K1—C52iii | 65.5 (5) | O34—W9—O8 | 156.9 (5) |
O60—K1—O22 | 71.4 (5) | O34—W9—O22 | 89.2 (5) |
O60—K1—O33 | 81.2 (5) | O34—W9—O27 | 84.0 (5) |
O60—K1—O34 | 124.3 (5) | Eu1—W10—K1 | 62.71 (8) |
O60—K1—O39 | 139.1 (5) | O28—W10—Eu1 | 51.5 (3) |
O60—K1—O44iii | 105.0 (6) | O28—W10—K1 | 96.7 (3) |
O60—K1—O47iii | 146.8 (6) | O29—W10—Eu1 | 134.6 (3) |
O60—K1—O57iv | 77.9 (6) | O29—W10—K1 | 131.3 (3) |
O60—K1—W9 | 98.0 (5) | O29—W10—O28 | 83.1 (4) |
O60—K1—W10 | 146.9 (5) | O34—W10—Eu1 | 91.0 (3) |
W10—K1—W9 | 57.99 (8) | O34—W10—K1 | 50.2 (4) |
O6—K2—O8 | 54.6 (4) | O34—W10—O28 | 84.5 (5) |
O6—K2—O9 | 55.1 (4) | O34—W10—O29 | 81.6 (5) |
O6—K2—O24 | 65.4 (4) | O35—W10—Eu1 | 128.4 (4) |
O6—K2—O51 | 96.5 (5) | O35—W10—K1 | 88.6 (4) |
O6—K2—O53 | 104.3 (9) | O35—W10—O28 | 172.9 (5) |
O6—K2—W1 | 29.8 (3) | O35—W10—O29 | 96.9 (5) |
O6—K2—W3 | 29.2 (3) | O35—W10—O34 | 102.5 (5) |
O6—K2—W4 | 65.8 (3) | O35—W10—O37 | 101.8 (5) |
O6—K2—W9 | 65.6 (3) | O35—W10—O39 | 101.6 (6) |
O8—K2—O9 | 91.4 (5) | O37—W10—Eu1 | 82.6 (3) |
O8—K2—O24 | 53.3 (4) | O37—W10—K1 | 141.5 (3) |
O8—K2—O51 | 59.6 (4) | O37—W10—O28 | 71.2 (4) |
O8—K2—O53 | 146.2 (10) | O37—W10—O29 | 84.6 (5) |
O8—K2—W1 | 30.0 (3) | O37—W10—O34 | 153.3 (5) |
O8—K2—W3 | 80.2 (4) | O39—W10—Eu1 | 27.5 (4) |
O8—K2—W4 | 77.8 (4) | O39—W10—K1 | 47.3 (4) |
O8—K2—W9 | 28.3 (3) | O39—W10—O28 | 78.9 (5) |
O9—K2—O24 | 53.0 (4) | O39—W10—O29 | 161.3 (5) |
O9—K2—O51 | 149.3 (5) | O39—W10—O34 | 91.6 (5) |
O9—K2—O53 | 56.1 (9) | O39—W10—O37 | 94.2 (5) |
O9—K2—W1 | 81.4 (4) | O28—W11—Eu1 | 51.7 (3) |
O9—K2—W3 | 30.6 (3) | O30—W11—Eu1 | 133.9 (3) |
O9—K2—W4 | 28.1 (3) | O30—W11—O28 | 82.3 (5) |
O9—K2—W9 | 77.8 (4) | O31—W11—Eu1 | 89.7 (4) |
O24—K2—O51 | 107.7 (5) | O31—W11—O28 | 82.7 (5) |
O24—K2—W1 | 67.5 (3) | O31—W11—O30 | 80.3 (5) |
O24—K2—W3 | 66.9 (3) | O36—W11—Eu1 | 129.6 (4) |
O24—K2—W4 | 27.9 (3) | O36—W11—O28 | 173.3 (5) |
O24—K2—W9 | 28.2 (2) | O36—W11—O30 | 96.5 (5) |
O51—K2—W1 | 68.4 (3) | O36—W11—O31 | 103.6 (6) |
O51—K2—W3 | 124.8 (4) | O36—W11—O37 | 101.4 (5) |
O51—K2—W4 | 135.4 (4) | O36—W11—O38 | 102.6 (6) |
O51—K2—W9 | 79.6 (3) | O37—W11—Eu1 | 83.3 (3) |
O53—K2—O24 | 95.3 (9) | O37—W11—O28 | 71.9 (4) |
O53—K2—O51 | 154.0 (10) | O37—W11—O30 | 85.4 (5) |
O53—K2—W1 | 134.0 (9) | O37—W11—O31 | 152.3 (5) |
O53—K2—W3 | 75.2 (8) | O38—W11—Eu1 | 27.4 (4) |
O53—K2—W4 | 68.9 (8) | O38—W11—O28 | 79.1 (5) |
O53—K2—W9 | 123.2 (9) | O38—W11—O30 | 160.7 (5) |
O61—K2—O6 | 72.6 (8) | O38—W11—O31 | 92.6 (5) |
O61—K2—O8 | 103.8 (8) | O38—W11—O37 | 93.3 (5) |
Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, −y+1/2, −z+1/2; (iii) x, y+1, z; (iv) −x+1/2, −y+3/2, −z+1/2. |
Crystal data top
K2{[Cu2(H2O)(C12H8N2)2(C2H3O2)2]4[Gd2(H2O)2(C2H3O2)2
(AsW11O39)2]}·22H2O | F(000) = 16000 |
Mr = 8821.61 | Dx = 2.965 Mg m−3 |
Monoclinic, I2/a | Mo Kα radiation, λ = 0.71073 Å |
a = 30.5038 (7) Å | Cell parameters from 19211 reflections |
b = 14.1439 (4) Å | θ = 3.2–28.4° |
c = 48.2029 (12) Å | µ = 14.73 mm−1 |
β = 108.131 (3)° | T = 190 K |
V = 19764.2 (9) Å3 | Block, blue |
Z = 4 | 0.08 × 0.07 × 0.02 mm |
Data collection top
Agulent Xcalibur Sapphire3 diffractometer | 18730 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 15124 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.078 |
Detector resolution: 15.9853 pixels mm-1 | θmax = 25.7°, θmin = 3.1° |
ω scans | h = −37→37 |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013) | k = −17→17 |
Tmin = 0.313, Tmax = 1.000 | l = −58→58 |
123422 measured reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.045 | H-atom parameters constrained |
wR(F2) = 0.100 | w = 1/[σ2(Fo2) + (0.0228P)2 + 986.8466P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.001 |
18730 reflections | Δρmax = 2.98 e Å−3 |
677 parameters | Δρmin = −1.85 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.2858 (4) | 0.3884 (10) | 0.1072 (3) | 0.023 (3)* | |
H1 | 0.264117 | 0.395093 | 0.116998 | 0.028* | |
C2 | 0.2710 (5) | 0.3752 (11) | 0.0773 (3) | 0.029 (3)* | |
H2 | 0.239600 | 0.373320 | 0.067221 | 0.035* | |
C3 | 0.3021 (5) | 0.3648 (11) | 0.0624 (3) | 0.033 (3)* | |
H3 | 0.291659 | 0.355373 | 0.042326 | 0.039* | |
C4 | 0.3496 (5) | 0.3681 (11) | 0.0771 (3) | 0.027 (3)* | |
C5 | 0.3848 (5) | 0.3583 (12) | 0.0640 (3) | 0.040 (4)* | |
H5 | 0.377094 | 0.353217 | 0.043833 | 0.048* | |
C6 | 0.4295 (5) | 0.3561 (12) | 0.0805 (3) | 0.039 (4)* | |
H6 | 0.452146 | 0.346746 | 0.071506 | 0.047* | |
C7 | 0.4427 (4) | 0.3677 (11) | 0.1111 (3) | 0.026 (3)* | |
C8 | 0.4892 (5) | 0.3639 (11) | 0.1299 (3) | 0.031 (3)* | |
H8 | 0.512882 | 0.351858 | 0.122110 | 0.037* | |
C9 | 0.4991 (5) | 0.3773 (12) | 0.1587 (3) | 0.038 (4)* | |
H9 | 0.529422 | 0.375050 | 0.170888 | 0.045* | |
C10 | 0.4621 (5) | 0.3951 (11) | 0.1702 (3) | 0.030 (3)* | |
H10 | 0.468907 | 0.406531 | 0.190047 | 0.036* | |
C11 | 0.4094 (4) | 0.3824 (11) | 0.1248 (3) | 0.027 (3)* | |
C12 | 0.3617 (4) | 0.3820 (9) | 0.1072 (2) | 0.017 (3)* | |
C13 | 0.3330 (5) | 0.1618 (11) | 0.1239 (3) | 0.033 (3)* | |
H13 | 0.304991 | 0.173831 | 0.127098 | 0.040* | |
C14 | 0.3326 (5) | 0.1355 (12) | 0.0967 (3) | 0.039 (4)* | |
H14 | 0.304864 | 0.130808 | 0.081609 | 0.047* | |
C15 | 0.3736 (6) | 0.1160 (13) | 0.0916 (4) | 0.048 (4)* | |
H15 | 0.373801 | 0.099153 | 0.072942 | 0.058* | |
C16 | 0.4145 (5) | 0.1214 (12) | 0.1142 (3) | 0.039 (4)* | |
C17 | 0.4605 (6) | 0.1049 (14) | 0.1119 (4) | 0.056 (5)* | |
H17 | 0.463660 | 0.090424 | 0.093760 | 0.067* | |
C18 | 0.4986 (7) | 0.1102 (15) | 0.1355 (4) | 0.061 (5)* | |
H18 | 0.527042 | 0.095958 | 0.133270 | 0.073* | |
C19 | 0.4972 (5) | 0.1365 (13) | 0.1636 (3) | 0.041 (4)* | |
C20 | 0.5350 (6) | 0.1441 (14) | 0.1885 (4) | 0.053 (5)* | |
H20 | 0.564408 | 0.129555 | 0.187818 | 0.064* | |
C21 | 0.5288 (6) | 0.1729 (14) | 0.2139 (4) | 0.050 (5)* | |
H21 | 0.553978 | 0.178314 | 0.230685 | 0.060* | |
C22 | 0.4848 (5) | 0.1944 (13) | 0.2148 (4) | 0.042 (4)* | |
H22 | 0.481206 | 0.214064 | 0.232425 | 0.051* | |
C23 | 0.4529 (5) | 0.1573 (12) | 0.1659 (3) | 0.035 (4)* | |
C24 | 0.4122 (5) | 0.1491 (11) | 0.1413 (3) | 0.030 (3)* | |
C25 | 0.1019 (4) | 1.1980 (10) | 0.1276 (3) | 0.020 (3)* | |
H25 | 0.124680 | 1.205602 | 0.118693 | 0.025* | |
C26 | 0.1140 (5) | 1.2046 (10) | 0.1580 (3) | 0.026 (3)* | |
H26 | 0.144277 | 1.218279 | 0.169002 | 0.032* | |
C27 | 0.0813 (4) | 1.1908 (11) | 0.1715 (3) | 0.028 (3)* | |
H27 | 0.088939 | 1.194672 | 0.191658 | 0.033* | |
C28 | 0.0357 (4) | 1.1706 (11) | 0.1542 (3) | 0.027 (3)* | |
C29 | −0.0018 (5) | 1.1577 (12) | 0.1665 (3) | 0.038 (4)* | |
H29 | 0.004148 | 1.159768 | 0.186635 | 0.046* | |
C30 | −0.0451 (5) | 1.1426 (12) | 0.1488 (3) | 0.039 (4)* | |
H30 | −0.068627 | 1.134862 | 0.157104 | 0.047* | |
C31 | −0.0561 (5) | 1.1382 (11) | 0.1175 (3) | 0.028 (3)* | |
C32 | −0.1007 (5) | 1.1262 (11) | 0.0977 (3) | 0.035 (4)* | |
H32 | −0.126080 | 1.120717 | 0.104409 | 0.042* | |
C33 | −0.1059 (5) | 1.1229 (12) | 0.0686 (3) | 0.036 (4)* | |
H33 | −0.135097 | 1.113574 | 0.055317 | 0.043* | |
C34 | −0.0686 (4) | 1.1330 (10) | 0.0584 (3) | 0.028 (3)* | |
H34 | −0.073342 | 1.129195 | 0.038467 | 0.033* | |
C35 | −0.0202 (4) | 1.1504 (10) | 0.1059 (3) | 0.024 (3)* | |
C36 | 0.0262 (4) | 1.1690 (10) | 0.1247 (3) | 0.019 (3)* | |
C37 | 0.0602 (5) | 1.4131 (10) | 0.1160 (3) | 0.027 (3)* | |
H37 | 0.088491 | 1.419883 | 0.112734 | 0.033* | |
C38 | 0.0585 (5) | 1.4200 (11) | 0.1451 (3) | 0.031 (3)* | |
H38 | 0.085083 | 1.433372 | 0.160360 | 0.038* | |
C39 | 0.0183 (5) | 1.4073 (11) | 0.1503 (3) | 0.034 (4)* | |
H39 | 0.017253 | 1.408210 | 0.169388 | 0.041* | |
C40 | −0.0231 (4) | 1.3923 (11) | 0.1266 (3) | 0.027 (3)* | |
C41 | −0.0684 (5) | 1.3815 (11) | 0.1294 (3) | 0.034 (3)* | |
H41 | −0.071971 | 1.379822 | 0.147837 | 0.041* | |
C42 | −0.1051 (5) | 1.3739 (11) | 0.1061 (3) | 0.032 (3)* | |
H42 | −0.134074 | 1.369524 | 0.108520 | 0.039* | |
C43 | −0.1013 (5) | 1.3723 (11) | 0.0770 (3) | 0.029 (3)* | |
C44 | −0.1381 (5) | 1.3607 (11) | 0.0513 (3) | 0.030 (3)* | |
H44 | −0.167863 | 1.351838 | 0.052160 | 0.036* | |
C45 | −0.1304 (5) | 1.3622 (11) | 0.0248 (3) | 0.034 (3)* | |
H45 | −0.154876 | 1.361026 | 0.007537 | 0.040* | |
C46 | −0.0853 (4) | 1.3657 (10) | 0.0243 (3) | 0.026 (3)* | |
H46 | −0.080068 | 1.362155 | 0.006326 | 0.031* | |
C47 | −0.0575 (4) | 1.3777 (10) | 0.0737 (3) | 0.022 (3)* | |
C48 | −0.0181 (4) | 1.3892 (10) | 0.0989 (3) | 0.019 (3)* | |
C49 | 0.1060 (4) | 1.2822 (11) | 0.0626 (3) | 0.025 (3)* | |
C50 | 0.1569 (5) | 1.2932 (13) | 0.0661 (3) | 0.042 (4)* | |
H50A | 0.171712 | 1.232562 | 0.069801 | 0.062* | |
H50B | 0.170855 | 1.334916 | 0.082100 | 0.062* | |
H50C | 0.160428 | 1.319214 | 0.048469 | 0.062* | |
C51 | 0.0016 (4) | 1.2173 (9) | 0.0073 (2) | 0.015 (3)* | |
C52 | −0.0068 (5) | 1.1911 (12) | −0.0232 (3) | 0.038 (4)* | |
H52A | −0.003116 | 1.124066 | −0.024584 | 0.058* | |
H52B | 0.014756 | 1.223380 | −0.030707 | 0.058* | |
H52C | −0.037680 | 1.208712 | −0.034347 | 0.058* | |
C53 | 0.2907 (4) | 0.3022 (10) | 0.1780 (3) | 0.024 (3)* | |
C54 | 0.2431 (5) | 0.2936 (11) | 0.1808 (3) | 0.030 (3)* | |
H54A | 0.218212 | 0.294682 | 0.162445 | 0.036* | |
H54B | 0.237002 | 0.335337 | 0.195143 | 0.036* | |
C55 | 0.4032 (5) | 0.3738 (13) | 0.2260 (3) | 0.040 (4)* | |
C56 | 0.4195 (10) | 0.414 (2) | 0.2561 (6) | 0.129 (11)* | |
H56A | 0.425382 | 0.480251 | 0.255113 | 0.194* | |
H56B | 0.447293 | 0.382425 | 0.267182 | 0.194* | |
H56C | 0.396140 | 0.404710 | 0.265390 | 0.194* | |
C57 | 0.2416 (4) | 0.5854 (10) | 0.2410 (3) | 0.020 (3)* | |
C58 | 0.2510 (5) | 0.5131 (12) | 0.2198 (3) | 0.039 (4)* | |
H58A | 0.263820 | 0.456714 | 0.230343 | 0.059* | |
H58B | 0.272454 | 0.539227 | 0.210958 | 0.059* | |
H58C | 0.222663 | 0.497965 | 0.204960 | 0.059* | |
As1 | 0.20447 (3) | 0.79665 (8) | 0.12498 (2) | 0.0069 (2)* | |
Cu1 | 0.36109 (5) | 0.41223 (12) | 0.16475 (3) | 0.0223 (4) | |
Cu2 | 0.38088 (5) | 0.21146 (13) | 0.18734 (4) | 0.0265 (4) | |
Cu3 | 0.03308 (5) | 1.16401 (12) | 0.06775 (3) | 0.0187 (3) | |
Cu4 | 0.01738 (5) | 1.36939 (12) | 0.05206 (3) | 0.0194 (3) | |
Gd1 | 0.27088 (2) | 0.79110 (4) | 0.21485 (2) | 0.01296 (13) | |
K1 | 0.21958 (12) | 0.4292 (3) | 0.29370 (8) | 0.0131 (8)* | 0.6667 |
K2 | 0.1494 (2) | 1.0655 (5) | 0.03776 (14) | 0.0082 (14)* | 0.3333 |
N1 | 0.3307 (3) | 0.3918 (8) | 0.1223 (2) | 0.023 (2)* | |
N2 | 0.4188 (4) | 0.3961 (8) | 0.1537 (2) | 0.024 (3)* | |
N3 | 0.4475 (4) | 0.1877 (10) | 0.1914 (3) | 0.036 (3)* | |
N4 | 0.3720 (4) | 0.1712 (9) | 0.1464 (2) | 0.026 (3)* | |
N5 | 0.0589 (3) | 1.1812 (8) | 0.1111 (2) | 0.019 (2)* | |
N6 | −0.0256 (3) | 1.1482 (8) | 0.0764 (2) | 0.023 (2)* | |
N7 | 0.0233 (3) | 1.3974 (8) | 0.0937 (2) | 0.020 (2)* | |
N8 | −0.0489 (3) | 1.3738 (8) | 0.0483 (2) | 0.020 (2)* | |
O1 | 0.2640 (3) | 0.5750 (6) | 0.05761 (17) | 0.0203 (19)* | |
O2 | 0.1118 (3) | 0.8081 (7) | 0.01183 (18) | 0.023 (2)* | |
O3 | 0.2865 (3) | 0.9605 (6) | 0.05721 (17) | 0.0195 (19)* | |
O4 | 0.1975 (3) | 0.8818 (6) | 0.04340 (17) | 0.0184 (19)* | |
O5 | 0.1860 (2) | 0.6950 (6) | 0.04424 (16) | 0.0128 (17)* | |
O6 | 0.2695 (3) | 0.7712 (6) | 0.06476 (17) | 0.0176 (18)* | |
O7 | 0.2841 (3) | 0.6632 (6) | 0.11240 (16) | 0.0151 (18)* | |
O8 | 0.2033 (3) | 0.5868 (6) | 0.09148 (16) | 0.0151 (18)* | |
O9 | 0.1174 (3) | 0.7202 (6) | 0.06561 (16) | 0.0139 (17)* | |
O10 | 0.1278 (3) | 0.9004 (6) | 0.06551 (17) | 0.0170 (18)* | |
O11 | 0.2260 (3) | 0.9919 (6) | 0.09033 (16) | 0.0148 (17)* | |
O12 | 0.2965 (3) | 0.8819 (6) | 0.11194 (16) | 0.0152 (18)* | |
O13 | 0.2099 (2) | 0.7919 (6) | 0.09140 (15) | 0.0102 (16)* | |
O14 | 0.3440 (3) | 0.5668 (6) | 0.16013 (17) | 0.0190 (19)* | |
O15 | 0.1883 (3) | 0.4298 (6) | 0.12443 (17) | 0.0181 (19)* | |
O16 | 0.0364 (3) | 0.6530 (6) | 0.07587 (17) | 0.0175 (18)* | |
O17 | 0.0544 (3) | 1.0059 (6) | 0.07538 (17) | 0.0183 (19)* | |
O18 | 0.2273 (3) | 1.1619 (6) | 0.12113 (17) | 0.0181 (18)* | |
O19 | 0.3645 (3) | 0.9588 (6) | 0.16001 (17) | 0.0188 (19)* | |
O20 | 0.2458 (3) | 0.5857 (6) | 0.14771 (17) | 0.0166 (18)* | |
O21 | 0.1227 (2) | 0.5702 (6) | 0.09960 (16) | 0.0117 (17)* | |
O22 | 0.0847 (2) | 0.8231 (6) | 0.09796 (16) | 0.0119 (17)* | |
O23 | 0.1485 (3) | 1.0504 (6) | 0.09834 (16) | 0.0151 (17)* | |
O24 | 0.2679 (3) | 0.9893 (6) | 0.14624 (16) | 0.0164 (18)* | |
O25 | 0.3400 (2) | 0.7679 (6) | 0.15592 (16) | 0.0119 (17)* | |
O26 | 0.2553 (2) | 0.7872 (6) | 0.15077 (15) | 0.0111 (16)* | |
O27 | 0.1686 (3) | 0.7104 (6) | 0.12766 (16) | 0.0143 (17)* | |
O28 | 0.1786 (2) | 0.9000 (6) | 0.12721 (16) | 0.0117 (17)* | |
O29 | 0.3053 (3) | 0.6738 (6) | 0.19342 (17) | 0.0163 (18)* | |
O30 | 0.1618 (3) | 0.5680 (6) | 0.15700 (17) | 0.0170 (18)* | |
O31 | 0.0903 (3) | 0.6779 (6) | 0.13383 (16) | 0.0146 (18)* | |
O32 | 0.1068 (3) | 0.9749 (6) | 0.13336 (16) | 0.0139 (17)* | |
O33 | 0.1894 (3) | 1.0527 (6) | 0.15590 (16) | 0.0163 (18)* | |
O34 | 0.3148 (3) | 0.8855 (6) | 0.19282 (16) | 0.0161 (18)* | |
O35 | 0.1327 (2) | 0.8241 (6) | 0.16664 (16) | 0.0126 (17)* | |
O36 | 0.2155 (3) | 0.9029 (6) | 0.19043 (16) | 0.0152 (18)* | |
O37 | 0.2030 (3) | 0.7106 (6) | 0.19110 (16) | 0.0152 (18)* | |
O38 | 0.1398 (3) | 0.9998 (7) | 0.19513 (18) | 0.022 (2)* | |
O39 | 0.1188 (3) | 0.6549 (7) | 0.19540 (17) | 0.0209 (19)* | |
O40 | 0.3486 (3) | 0.7711 (7) | 0.24835 (19) | 0.028 (2)* | |
O41 | 0.3048 (3) | 0.3838 (7) | 0.1743 (2) | 0.030 (2)* | |
O42 | 0.3147 (3) | 0.2275 (7) | 0.18089 (19) | 0.027 (2)* | |
O43 | 0.3962 (3) | 0.4326 (8) | 0.2054 (2) | 0.033 (2)* | |
O44 | 0.3962 (3) | 0.2859 (8) | 0.2237 (2) | 0.036 (2)* | |
O45 | 0.3775 (3) | 0.0761 (8) | 0.2099 (2) | 0.034 (2)* | |
O46 | 0.0034 (3) | 1.1531 (7) | 0.0263 (2) | 0.030 (2)* | |
O47 | 0.0069 (3) | 1.3037 (7) | 0.01430 (18) | 0.024 (2)* | |
O48 | 0.0901 (3) | 1.2007 (7) | 0.06119 (18) | 0.023 (2)* | |
O49 | 0.0838 (3) | 1.3577 (7) | 0.06145 (19) | 0.029 (2)* | |
O50 | 0.0202 (3) | 1.5065 (8) | 0.0309 (2) | 0.043 (3)* | |
O51 | 0.2118 (3) | 0.5673 (6) | 0.25312 (17) | 0.0175 (18)* | |
O60 | 0.2940 (4) | 0.3566 (9) | 0.2755 (2) | 0.051 (3)* | |
O53 | 0.250000 | 0.5089 (12) | 0.000000 | 0.042 (4)* | |
O54 | 0.1774 (4) | 0.4092 (10) | 0.0086 (3) | 0.066 (4)* | |
O55 | 0.4560 (4) | 0.5971 (11) | 0.2101 (3) | 0.066 (4)* | |
O56 | 0.0608 (7) | 1.0106 (17) | 0.0056 (5) | 0.142 (8)* | |
O57 | 0.3334 (4) | 0.2031 (10) | 0.2535 (3) | 0.064 (4)* | |
O58 | 0.1230 (3) | 0.5164 (8) | 0.0371 (2) | 0.041 (3)* | |
O59 | 0.4138 (5) | 0.7653 (12) | 0.2125 (3) | 0.080 (4)* | |
O52 | 0.2647 (3) | 0.6607 (6) | 0.24620 (16) | 0.0147 (17)* | |
W1 | 0.24198 (2) | 0.65823 (4) | 0.07560 (2) | 0.01242 (11) | |
W2 | 0.14882 (2) | 0.80162 (4) | 0.04626 (2) | 0.01327 (11) | |
W3 | 0.25671 (2) | 0.89631 (4) | 0.07489 (2) | 0.01261 (11) | |
W4 | 0.30355 (2) | 0.65509 (4) | 0.15660 (2) | 0.01154 (10) | |
W5 | 0.18532 (2) | 0.54976 (4) | 0.12534 (2) | 0.01255 (11) | |
W6 | 0.09119 (2) | 0.68787 (4) | 0.09543 (2) | 0.01235 (11) | |
W7 | 0.10402 (2) | 0.94962 (4) | 0.09536 (2) | 0.01290 (11) | |
W8 | 0.21144 (2) | 1.04653 (4) | 0.12272 (2) | 0.01250 (10) | |
W9 | 0.31549 (2) | 0.89373 (4) | 0.15608 (2) | 0.01125 (10) | |
W10 | 0.16043 (2) | 0.94565 (4) | 0.16979 (2) | 0.01275 (11) | |
W11 | 0.14485 (2) | 0.68943 (4) | 0.17006 (2) | 0.01261 (11) | |
O0AA | 0.250000 | 0.7198 (18) | 0.000000 | 0.092 (7)* | |
O1AA | 0.1211 (5) | 1.4495 (13) | 0.2163 (4) | 0.095 (5)* | |
O2AA | 0.5456 (6) | 0.5373 (14) | 0.2382 (4) | 0.104 (6)* | |
O3AA | 0.3654 (7) | 0.5843 (18) | 0.2504 (5) | 0.145 (8)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0237 (8) | 0.0190 (9) | 0.0270 (8) | 0.0019 (7) | 0.0118 (7) | 0.0015 (7) |
Cu2 | 0.0203 (8) | 0.0232 (10) | 0.0360 (9) | 0.0014 (7) | 0.0091 (7) | 0.0044 (8) |
Cu3 | 0.0220 (8) | 0.0175 (9) | 0.0156 (7) | 0.0002 (7) | 0.0042 (6) | 0.0024 (6) |
Cu4 | 0.0212 (8) | 0.0164 (9) | 0.0208 (8) | 0.0010 (7) | 0.0067 (6) | 0.0017 (7) |
Gd1 | 0.0156 (3) | 0.0130 (3) | 0.0106 (3) | 0.0005 (2) | 0.0047 (2) | 0.0004 (2) |
W1 | 0.0140 (2) | 0.0131 (3) | 0.0110 (2) | 0.0001 (2) | 0.00519 (18) | −0.00210 (19) |
W2 | 0.0153 (2) | 0.0155 (3) | 0.0088 (2) | −0.0002 (2) | 0.00331 (18) | 0.00040 (19) |
W3 | 0.0148 (2) | 0.0132 (3) | 0.0109 (2) | −0.0019 (2) | 0.00554 (18) | 0.00075 (19) |
W4 | 0.0123 (2) | 0.0105 (3) | 0.0121 (2) | 0.00198 (19) | 0.00421 (18) | 0.00046 (19) |
W5 | 0.0127 (2) | 0.0105 (3) | 0.0140 (2) | −0.00076 (19) | 0.00355 (18) | 0.0004 (2) |
W6 | 0.0112 (2) | 0.0137 (3) | 0.0122 (2) | −0.00127 (19) | 0.00376 (18) | −0.00023 (19) |
W7 | 0.0131 (2) | 0.0124 (3) | 0.0124 (2) | 0.0029 (2) | 0.00274 (18) | 0.0017 (2) |
W8 | 0.0139 (2) | 0.0106 (3) | 0.0126 (2) | 0.00076 (19) | 0.00352 (18) | 0.00059 (19) |
W9 | 0.0118 (2) | 0.0107 (3) | 0.0116 (2) | −0.00072 (19) | 0.00413 (17) | 0.00041 (19) |
W10 | 0.0137 (2) | 0.0137 (3) | 0.0111 (2) | 0.0030 (2) | 0.00416 (18) | −0.00048 (19) |
W11 | 0.0130 (2) | 0.0146 (3) | 0.0102 (2) | −0.00172 (19) | 0.00373 (18) | 0.00095 (19) |
Geometric parameters (Å, º) top
C1—C2 | 1.383 (18) | Cu3—O48 | 1.932 (9) |
C1—N1 | 1.338 (16) | Cu4—N7 | 1.998 (10) |
C2—C3 | 1.361 (19) | Cu4—N8 | 1.973 (10) |
C3—C4 | 1.403 (19) | Cu4—O47 | 1.979 (9) |
C4—C5 | 1.414 (19) | Cu4—O49 | 1.940 (9) |
C4—C12 | 1.392 (17) | Cu4—O50 | 2.207 (12) |
C5—C6 | 1.35 (2) | Gd1—K1ii | 3.997 (4) |
C6—C7 | 1.415 (19) | Gd1—O29 | 2.366 (8) |
C7—C8 | 1.425 (18) | Gd1—O34 | 2.365 (8) |
C7—C11 | 1.390 (18) | Gd1—O36 | 2.345 (8) |
C8—C9 | 1.335 (19) | Gd1—O37 | 2.328 (8) |
C9—C10 | 1.425 (19) | Gd1—O40 | 2.435 (9) |
C10—N2 | 1.313 (16) | Gd1—O51ii | 2.483 (8) |
C11—C12 | 1.438 (17) | Gd1—O52 | 2.429 (8) |
C11—N2 | 1.343 (16) | Gd1—O52ii | 2.537 (8) |
C12—N1 | 1.366 (15) | K1—O24ii | 3.027 (9) |
C13—C14 | 1.36 (2) | K1—O33ii | 3.079 (8) |
C13—N4 | 1.344 (17) | K1—O34ii | 2.969 (9) |
C14—C15 | 1.38 (2) | K1—O36ii | 3.033 (9) |
C15—C16 | 1.38 (2) | K1—O42i | 2.880 (10) |
C16—C17 | 1.46 (2) | K1—O45i | 2.914 (10) |
C16—C24 | 1.38 (2) | K1—O51 | 2.722 (9) |
C17—C18 | 1.35 (2) | K1—O60 | 2.866 (12) |
C18—C19 | 1.42 (2) | K1—O57i | 3.000 (14) |
C19—C20 | 1.38 (2) | K1—W8ii | 3.937 (4) |
C19—C23 | 1.42 (2) | K1—W9ii | 3.858 (4) |
C20—C21 | 1.36 (2) | K2—O4 | 2.954 (11) |
C21—C22 | 1.39 (2) | K2—O10 | 2.868 (11) |
C22—N3 | 1.332 (19) | K2—O11 | 3.045 (10) |
C23—C24 | 1.431 (19) | K2—O23 | 2.937 (10) |
C23—N3 | 1.360 (18) | K2—O48 | 3.079 (11) |
C24—N4 | 1.362 (17) | K2—O56 | 2.78 (2) |
C25—C26 | 1.399 (17) | K2—W2 | 3.755 (7) |
C25—N5 | 1.328 (15) | K2—W3 | 3.999 (7) |
C26—C27 | 1.362 (18) | K2—W7 | 3.834 (7) |
C27—C28 | 1.409 (18) | K2—W8 | 3.950 (6) |
C28—C29 | 1.454 (19) | O1—W1 | 1.719 (9) |
C28—C36 | 1.360 (17) | O2—W2 | 1.695 (8) |
C29—C30 | 1.35 (2) | O3—W3 | 1.690 (8) |
C30—C31 | 1.445 (19) | O4—W2 | 1.906 (8) |
C31—C32 | 1.406 (19) | O4—W3 | 1.976 (8) |
C31—C35 | 1.387 (18) | O5—W1 | 1.965 (7) |
C32—C33 | 1.37 (2) | O5—W2 | 1.909 (8) |
C33—C34 | 1.377 (19) | O6—W1 | 1.951 (9) |
C34—N6 | 1.346 (16) | O6—W3 | 1.908 (9) |
C35—C36 | 1.448 (17) | O7—W1 | 1.839 (7) |
C35—N6 | 1.377 (16) | O7—W4 | 2.029 (7) |
C36—N5 | 1.365 (15) | O8—W1 | 1.888 (8) |
C37—C38 | 1.421 (18) | O8—W5 | 1.948 (8) |
C37—N7 | 1.311 (16) | O9—W2 | 1.916 (8) |
C38—C39 | 1.338 (19) | O9—W6 | 1.906 (7) |
C39—C40 | 1.430 (19) | O10—W2 | 1.895 (8) |
C40—C41 | 1.440 (19) | O10—W7 | 1.932 (8) |
C40—C48 | 1.390 (17) | O11—W3 | 1.922 (8) |
C41—C42 | 1.318 (19) | O11—W8 | 1.914 (8) |
C42—C43 | 1.443 (19) | O12—W3 | 1.831 (7) |
C43—C44 | 1.399 (18) | O12—W9 | 2.031 (7) |
C43—C47 | 1.397 (18) | O13—W1 | 2.360 (8) |
C44—C45 | 1.367 (19) | O13—W2 | 2.388 (7) |
C45—C46 | 1.384 (18) | O13—W3 | 2.358 (7) |
C46—N8 | 1.335 (16) | O14—W4 | 1.726 (8) |
C47—C48 | 1.426 (17) | O15—W5 | 1.700 (9) |
C47—N8 | 1.334 (15) | O16—W6 | 1.717 (8) |
C48—N7 | 1.368 (15) | O17—W7 | 1.716 (8) |
C49—C50 | 1.519 (19) | O18—W8 | 1.711 (9) |
C49—O48 | 1.244 (16) | O19—W9 | 1.714 (8) |
C49—O49 | 1.257 (16) | O20—W4 | 1.944 (8) |
C50—K2 | 3.478 (19) | O20—W5 | 1.894 (8) |
C51—C52 | 1.459 (18) | O21—W5 | 1.949 (7) |
C51—O46 | 1.280 (15) | O21—W6 | 1.901 (8) |
C51—O47 | 1.264 (15) | O22—W6 | 1.931 (8) |
C53—C54 | 1.506 (18) | O22—W7 | 1.900 (8) |
C53—O41 | 1.264 (16) | O23—W7 | 1.942 (8) |
C53—O42 | 1.269 (16) | O23—W8 | 1.915 (7) |
C54—K1i | 3.445 (15) | O24—W8 | 1.921 (8) |
C55—C56 | 1.49 (3) | O24—W9 | 1.932 (8) |
C55—O43 | 1.261 (18) | O25—W4 | 1.952 (8) |
C55—O44 | 1.261 (19) | O25—W9 | 1.932 (8) |
C57—C58 | 1.533 (19) | O26—W4 | 2.340 (8) |
C57—Gd1ii | 2.870 (13) | O26—W9 | 2.327 (8) |
C57—O51 | 1.251 (14) | O27—W5 | 2.339 (8) |
C57—O52 | 1.258 (15) | O27—W6 | 2.409 (7) |
As1—O13 | 1.679 (7) | O27—W11 | 2.390 (7) |
As1—O26 | 1.664 (7) | O28—W7 | 2.420 (7) |
As1—O27 | 1.671 (8) | O28—W8 | 2.341 (8) |
As1—O28 | 1.679 (8) | O28—W10 | 2.377 (7) |
Cu1—Cu2 | 3.034 (2) | O29—W4 | 1.779 (8) |
Cu1—N1 | 1.989 (10) | O30—W5 | 1.895 (8) |
Cu1—N2 | 2.005 (11) | O30—W11 | 1.954 (9) |
Cu1—O14 | 2.243 (9) | O31—W6 | 1.866 (7) |
Cu1—O41 | 1.951 (9) | O31—W11 | 2.010 (7) |
Cu1—O43 | 1.939 (9) | O32—W7 | 1.842 (7) |
Cu2—K1i | 3.991 (4) | O32—W10 | 2.036 (7) |
Cu2—N3 | 2.009 (12) | O33—W8 | 1.921 (8) |
Cu2—N4 | 1.988 (11) | O33—W10 | 1.972 (8) |
Cu2—O42 | 1.959 (9) | O34—W9 | 1.781 (8) |
Cu2—O44 | 1.970 (10) | O35—W10 | 1.901 (8) |
Cu2—O45 | 2.220 (11) | O35—W11 | 1.938 (8) |
Cu3—Cu4 | 3.002 (2) | O36—W10 | 1.772 (8) |
Cu3—N5 | 2.004 (10) | O37—W11 | 1.773 (7) |
Cu3—N6 | 1.975 (10) | O38—W10 | 1.719 (8) |
Cu3—O17 | 2.326 (9) | O39—W11 | 1.722 (8) |
Cu3—O46 | 1.924 (9) | | |
| | | |
N1—C1—C2 | 121.2 (12) | O56—K2—O23 | 103.1 (5) |
C3—C2—C1 | 120.6 (13) | O56—K2—O48 | 78.3 (5) |
C2—C3—C4 | 120.6 (13) | O56—K2—W2 | 75.3 (5) |
C3—C4—C5 | 125.5 (13) | O56—K2—W3 | 127.0 (6) |
C12—C4—C3 | 115.4 (12) | O56—K2—W7 | 77.1 (5) |
C12—C4—C5 | 119.1 (12) | O56—K2—W8 | 129.0 (5) |
C6—C5—C4 | 120.7 (15) | W2—K2—W3 | 52.24 (9) |
C5—C6—C7 | 121.2 (15) | W2—K2—W7 | 58.75 (11) |
C6—C7—C8 | 124.3 (13) | W2—K2—W8 | 80.59 (13) |
C11—C7—C6 | 120.0 (12) | W7—K2—W3 | 81.37 (13) |
C11—C7—C8 | 115.7 (12) | W7—K2—W8 | 52.03 (9) |
C9—C8—C7 | 120.9 (14) | W8—K2—W3 | 55.54 (9) |
C8—C9—C10 | 118.5 (14) | C1—N1—C12 | 118.0 (11) |
N2—C10—C9 | 122.4 (13) | C1—N1—Cu1 | 129.4 (9) |
C7—C11—C12 | 118.3 (12) | C12—N1—Cu1 | 112.7 (8) |
N2—C11—C7 | 124.1 (12) | C10—N2—C11 | 118.4 (12) |
N2—C11—C12 | 117.6 (11) | C10—N2—Cu1 | 129.9 (9) |
C4—C12—C11 | 120.5 (11) | C11—N2—Cu1 | 111.7 (8) |
N1—C12—C4 | 124.3 (11) | C22—N3—C23 | 118.5 (13) |
N1—C12—C11 | 115.1 (11) | C22—N3—Cu2 | 129.9 (11) |
N4—C13—C14 | 123.1 (14) | C23—N3—Cu2 | 111.6 (9) |
C13—C14—C15 | 119.4 (15) | C13—N4—C24 | 116.8 (12) |
C14—C15—C16 | 119.7 (16) | C13—N4—Cu2 | 130.0 (10) |
C15—C16—C17 | 125.6 (16) | C24—N4—Cu2 | 113.2 (9) |
C15—C16—C24 | 117.7 (15) | C25—N5—C36 | 117.8 (10) |
C24—C16—C17 | 116.7 (14) | C25—N5—Cu3 | 129.9 (8) |
C18—C17—C16 | 121.2 (18) | C36—N5—Cu3 | 112.3 (8) |
C17—C18—C19 | 123.2 (18) | C34—N6—C35 | 116.7 (11) |
C18—C19—C23 | 116.2 (15) | C34—N6—Cu3 | 130.4 (9) |
C20—C19—C18 | 125.7 (16) | C35—N6—Cu3 | 112.9 (8) |
C20—C19—C23 | 118.1 (15) | C37—N7—C48 | 118.0 (11) |
C21—C20—C19 | 119.4 (17) | C37—N7—Cu4 | 130.1 (9) |
C20—C21—C22 | 120.2 (17) | C48—N7—Cu4 | 111.5 (8) |
N3—C22—C21 | 122.3 (16) | C46—N8—Cu4 | 129.1 (9) |
C19—C23—C24 | 121.2 (14) | C47—N8—C46 | 116.8 (11) |
N3—C23—C19 | 121.5 (13) | C47—N8—Cu4 | 113.9 (8) |
N3—C23—C24 | 117.2 (13) | W2—O4—K2 | 98.9 (3) |
C16—C24—C23 | 121.4 (13) | W2—O4—W3 | 123.5 (4) |
N4—C24—C16 | 123.2 (13) | W3—O4—K2 | 106.8 (4) |
N4—C24—C23 | 115.4 (12) | W2—O5—W1 | 123.9 (4) |
N5—C25—C26 | 122.0 (12) | W3—O6—W1 | 123.5 (4) |
C27—C26—C25 | 119.6 (13) | W1—O7—W4 | 154.0 (4) |
C26—C27—C28 | 118.9 (13) | W1—O8—W5 | 149.1 (4) |
C27—C28—C29 | 122.9 (13) | W6—O9—W2 | 154.5 (5) |
C36—C28—C27 | 118.0 (12) | W2—O10—K2 | 102.1 (3) |
C36—C28—C29 | 119.0 (12) | W2—O10—W7 | 153.2 (5) |
C30—C29—C28 | 120.2 (14) | W7—O10—K2 | 104.3 (4) |
C29—C30—C31 | 122.1 (14) | W3—O11—K2 | 105.0 (3) |
C32—C31—C30 | 125.1 (13) | W8—O11—K2 | 103.2 (3) |
C35—C31—C30 | 117.4 (12) | W8—O11—W3 | 149.8 (5) |
C35—C31—C32 | 117.5 (13) | W3—O12—W9 | 154.1 (4) |
C33—C32—C31 | 118.6 (14) | As1—O13—W1 | 121.2 (4) |
C32—C33—C34 | 121.1 (14) | As1—O13—W2 | 126.3 (4) |
N6—C34—C33 | 122.3 (13) | As1—O13—W3 | 123.5 (4) |
C31—C35—C36 | 120.7 (12) | W1—O13—W2 | 92.1 (3) |
N6—C35—C31 | 123.7 (12) | W3—O13—W1 | 92.2 (2) |
N6—C35—C36 | 115.6 (11) | W3—O13—W2 | 92.2 (3) |
C28—C36—C35 | 120.5 (11) | W4—O14—Cu1 | 148.4 (5) |
C28—C36—N5 | 123.5 (11) | W7—O17—Cu3 | 133.6 (4) |
N5—C36—C35 | 115.9 (11) | W5—O20—W4 | 156.4 (5) |
N7—C37—C38 | 122.4 (13) | W6—O21—W5 | 124.1 (4) |
C39—C38—C37 | 119.6 (13) | W7—O22—W6 | 152.8 (4) |
C38—C39—C40 | 120.1 (14) | W7—O23—K2 | 101.7 (3) |
C39—C40—C41 | 125.2 (13) | W8—O23—K2 | 107.1 (3) |
C48—C40—C39 | 116.1 (12) | W8—O23—W7 | 124.6 (4) |
C48—C40—C41 | 118.7 (12) | W8—O24—K1ii | 103.1 (3) |
C42—C41—C40 | 121.0 (14) | W8—O24—W9 | 155.1 (5) |
C41—C42—C43 | 121.8 (14) | W9—O24—K1ii | 99.8 (3) |
C44—C43—C42 | 125.4 (13) | W9—O25—W4 | 122.0 (4) |
C47—C43—C42 | 118.5 (12) | As1—O26—W4 | 124.0 (4) |
C47—C43—C44 | 116.0 (12) | As1—O26—W9 | 123.4 (4) |
C45—C44—C43 | 120.1 (13) | W9—O26—W4 | 93.4 (3) |
C44—C45—C46 | 118.5 (13) | As1—O27—W5 | 123.2 (4) |
N8—C46—C45 | 123.5 (13) | As1—O27—W6 | 125.5 (4) |
C43—C47—C48 | 119.5 (12) | As1—O27—W11 | 122.5 (4) |
N8—C47—C43 | 124.8 (11) | W5—O27—W6 | 91.5 (3) |
N8—C47—C48 | 115.6 (11) | W5—O27—W11 | 92.8 (3) |
C40—C48—C47 | 120.4 (11) | W11—O27—W6 | 92.2 (3) |
N7—C48—C40 | 123.7 (11) | As1—O28—W7 | 125.4 (4) |
N7—C48—C47 | 115.8 (11) | As1—O28—W8 | 122.8 (4) |
O48—C49—C50 | 118.0 (13) | As1—O28—W10 | 122.2 (4) |
O48—C49—O49 | 126.1 (12) | W8—O28—W7 | 91.7 (3) |
O49—C49—C50 | 115.8 (13) | W8—O28—W10 | 93.5 (3) |
C49—C50—K2 | 85.5 (9) | W10—O28—W7 | 92.4 (3) |
O46—C51—C52 | 119.8 (13) | W4—O29—Gd1 | 131.3 (4) |
O47—C51—C52 | 118.8 (12) | W5—O30—W11 | 125.7 (4) |
O47—C51—O46 | 121.4 (11) | W6—O31—W11 | 126.3 (4) |
O41—C53—C54 | 118.0 (12) | W7—O32—W10 | 126.4 (4) |
O41—C53—O42 | 124.5 (12) | W8—O33—K1ii | 101.3 (3) |
O42—C53—C54 | 117.4 (13) | W8—O33—W10 | 123.9 (4) |
C53—C54—K1i | 83.4 (8) | W10—O33—K1ii | 100.7 (3) |
O43—C55—C56 | 116.1 (19) | Gd1—O34—K1ii | 96.4 (3) |
O43—C55—O44 | 126.8 (15) | W9—O34—Gd1 | 131.8 (4) |
O44—C55—C56 | 117.1 (18) | W9—O34—K1ii | 105.9 (4) |
C58—C57—Gd1ii | 174.3 (10) | W10—O35—W11 | 144.4 (4) |
O51—C57—C58 | 119.2 (12) | Gd1—O36—K1ii | 95.2 (2) |
O51—C57—Gd1ii | 59.6 (6) | W10—O36—Gd1 | 157.1 (5) |
O51—C57—O52 | 121.5 (12) | W10—O36—K1ii | 107.7 (4) |
O52—C57—C58 | 119.3 (11) | W11—O37—Gd1 | 160.5 (5) |
O52—C57—Gd1ii | 62.1 (6) | C53—O41—Cu1 | 125.8 (9) |
O26—As1—O13 | 111.6 (3) | C53—O42—Cu2 | 130.1 (9) |
O26—As1—O27 | 111.4 (4) | C53—O42—K1i | 114.6 (8) |
O26—As1—O28 | 111.7 (4) | Cu2—O42—K1i | 109.6 (4) |
O27—As1—O13 | 108.0 (4) | C55—O43—Cu1 | 127.0 (11) |
O27—As1—O28 | 107.4 (4) | C55—O44—Cu2 | 126.3 (10) |
O28—As1—O13 | 106.6 (4) | Cu2—O45—K1i | 101.2 (4) |
N1—Cu1—Cu2 | 102.2 (3) | C51—O46—Cu3 | 126.0 (9) |
N1—Cu1—N2 | 82.8 (4) | C51—O47—Cu4 | 132.0 (8) |
N1—Cu1—O14 | 91.2 (4) | C49—O48—Cu3 | 126.5 (9) |
N2—Cu1—Cu2 | 84.0 (3) | C49—O48—K2 | 109.3 (8) |
N2—Cu1—O14 | 106.3 (4) | Cu3—O48—K2 | 123.7 (4) |
O14—Cu1—Cu2 | 164.2 (2) | C49—O49—Cu4 | 126.2 (9) |
O41—Cu1—Cu2 | 79.3 (3) | C57—O51—Gd1ii | 94.7 (8) |
O41—Cu1—N1 | 92.9 (4) | C57—O51—K1 | 124.8 (8) |
O41—Cu1—N2 | 161.5 (5) | Gd1ii—O51—K1 | 100.3 (3) |
O41—Cu1—O14 | 91.7 (4) | C57—O52—Gd1ii | 92.0 (7) |
O43—Cu1—Cu2 | 77.9 (3) | C57—O52—Gd1 | 131.7 (7) |
O43—Cu1—N1 | 174.5 (4) | Gd1—O52—Gd1ii | 113.0 (3) |
O43—Cu1—N2 | 91.7 (4) | O1—W1—O5 | 100.1 (3) |
O43—Cu1—O14 | 89.6 (4) | O1—W1—O6 | 99.1 (4) |
O43—Cu1—O41 | 92.5 (4) | O1—W1—O7 | 104.3 (4) |
Cu1—Cu2—K1i | 117.88 (8) | O1—W1—O8 | 103.3 (4) |
N3—Cu2—Cu1 | 105.9 (4) | O1—W1—O13 | 167.9 (3) |
N3—Cu2—K1i | 136.0 (4) | O5—W1—O13 | 71.9 (3) |
N3—Cu2—O45 | 90.4 (5) | O6—W1—O5 | 85.4 (3) |
N4—Cu2—Cu1 | 87.8 (4) | O6—W1—O13 | 71.7 (3) |
N4—Cu2—K1i | 101.9 (3) | O7—W1—O5 | 155.5 (3) |
N4—Cu2—N3 | 82.6 (5) | O7—W1—O6 | 89.8 (3) |
N4—Cu2—O45 | 103.1 (4) | O7—W1—O8 | 88.1 (3) |
O42—Cu2—Cu1 | 75.8 (3) | O7—W1—O13 | 83.8 (3) |
O42—Cu2—K1i | 42.8 (3) | O8—W1—O5 | 87.2 (3) |
O42—Cu2—N3 | 175.6 (5) | O8—W1—O6 | 157.4 (3) |
O42—Cu2—N4 | 93.5 (4) | O8—W1—O13 | 85.6 (3) |
O42—Cu2—O44 | 91.5 (4) | O2—W2—K2 | 82.2 (3) |
O42—Cu2—O45 | 88.6 (4) | O2—W2—O4 | 101.2 (4) |
O44—Cu2—Cu1 | 77.6 (3) | O2—W2—O5 | 102.6 (4) |
O44—Cu2—K1i | 92.8 (3) | O2—W2—O9 | 103.1 (4) |
O44—Cu2—N3 | 92.8 (5) | O2—W2—O10 | 102.5 (4) |
O44—Cu2—N4 | 162.9 (5) | O2—W2—O13 | 171.4 (3) |
O44—Cu2—O45 | 93.4 (4) | O4—W2—K2 | 51.0 (3) |
O45—Cu2—Cu1 | 161.6 (3) | O4—W2—O5 | 88.7 (3) |
O45—Cu2—K1i | 45.8 (2) | O4—W2—O9 | 155.7 (3) |
N5—Cu3—Cu4 | 97.2 (3) | O4—W2—O13 | 72.3 (3) |
N5—Cu3—O17 | 87.2 (4) | O5—W2—K2 | 139.2 (3) |
N6—Cu3—Cu4 | 94.5 (3) | O5—W2—O9 | 86.8 (3) |
N6—Cu3—N5 | 83.1 (4) | O5—W2—O13 | 72.1 (3) |
N6—Cu3—O17 | 94.9 (4) | O9—W2—K2 | 132.1 (3) |
O17—Cu3—Cu4 | 170.0 (2) | O9—W2—O13 | 83.6 (3) |
O46—Cu3—Cu4 | 80.2 (3) | O10—W2—K2 | 48.3 (3) |
O46—Cu3—N5 | 174.8 (4) | O10—W2—O4 | 89.2 (4) |
O46—Cu3—N6 | 92.6 (4) | O10—W2—O5 | 154.7 (3) |
O46—Cu3—O17 | 96.0 (4) | O10—W2—O9 | 84.8 (3) |
O46—Cu3—O48 | 90.5 (4) | O10—W2—O13 | 83.3 (3) |
O48—Cu3—Cu4 | 77.3 (3) | O13—W2—K2 | 97.4 (2) |
O48—Cu3—N5 | 93.3 (4) | O3—W3—K2 | 86.9 (3) |
O48—Cu3—N6 | 170.6 (4) | O3—W3—O4 | 100.1 (4) |
O48—Cu3—O17 | 93.6 (3) | O3—W3—O6 | 100.6 (4) |
N7—Cu4—Cu3 | 88.9 (3) | O3—W3—O11 | 102.8 (4) |
N7—Cu4—O50 | 106.6 (4) | O3—W3—O12 | 104.8 (4) |
N8—Cu4—Cu3 | 97.6 (3) | O3—W3—O13 | 169.5 (3) |
N8—Cu4—N7 | 81.8 (4) | O4—W3—K2 | 45.0 (3) |
N8—Cu4—O47 | 93.5 (4) | O4—W3—O13 | 71.9 (3) |
N8—Cu4—O50 | 96.6 (4) | O6—W3—K2 | 130.1 (3) |
O47—Cu4—Cu3 | 75.2 (3) | O6—W3—O4 | 85.3 (3) |
O47—Cu4—N7 | 162.8 (4) | O6—W3—O11 | 156.2 (3) |
O47—Cu4—O50 | 90.3 (4) | O6—W3—O13 | 72.5 (3) |
O49—Cu4—Cu3 | 77.6 (3) | O11—W3—K2 | 47.4 (2) |
O49—Cu4—N7 | 91.2 (4) | O11—W3—O4 | 86.0 (3) |
O49—Cu4—N8 | 171.6 (4) | O11—W3—O13 | 83.7 (3) |
O49—Cu4—O47 | 91.9 (4) | O12—W3—K2 | 134.8 (3) |
O49—Cu4—O50 | 89.7 (4) | O12—W3—O4 | 155.1 (3) |
O50—Cu4—Cu3 | 160.2 (3) | O12—W3—O6 | 91.1 (4) |
C57ii—Gd1—K1ii | 60.3 (3) | O12—W3—O11 | 87.5 (3) |
O29—Gd1—C57ii | 158.5 (3) | O12—W3—O13 | 83.5 (3) |
O29—Gd1—K1ii | 126.3 (2) | O13—W3—K2 | 91.7 (2) |
O29—Gd1—O40 | 74.6 (3) | O7—W4—O26 | 82.0 (3) |
O29—Gd1—O51ii | 143.1 (3) | O14—W4—O7 | 96.4 (3) |
O29—Gd1—O52ii | 149.5 (3) | O14—W4—O20 | 103.2 (4) |
O29—Gd1—O52 | 82.5 (3) | O14—W4—O25 | 101.5 (4) |
O34—Gd1—C57ii | 102.4 (3) | O14—W4—O26 | 173.0 (3) |
O34—Gd1—K1ii | 47.6 (2) | O14—W4—O29 | 102.1 (4) |
O34—Gd1—O29 | 79.0 (3) | O20—W4—O7 | 81.2 (3) |
O34—Gd1—O40 | 78.0 (3) | O20—W4—O25 | 153.1 (3) |
O34—Gd1—O51ii | 77.5 (3) | O20—W4—O26 | 83.3 (3) |
O34—Gd1—O52 | 150.8 (3) | O25—W4—O7 | 85.3 (3) |
O34—Gd1—O52ii | 127.8 (3) | O25—W4—O26 | 71.7 (3) |
O36—Gd1—C57ii | 73.8 (3) | O29—W4—O7 | 161.3 (3) |
O36—Gd1—K1ii | 49.1 (2) | O29—W4—O20 | 92.2 (3) |
O36—Gd1—O29 | 127.0 (3) | O29—W4—O25 | 93.2 (3) |
O36—Gd1—O34 | 79.3 (3) | O29—W4—O26 | 79.9 (3) |
O36—Gd1—O40 | 144.3 (3) | O8—W5—O21 | 84.4 (3) |
O36—Gd1—O51ii | 75.5 (3) | O8—W5—O27 | 84.4 (3) |
O36—Gd1—O52 | 129.9 (3) | O15—W5—O8 | 102.5 (4) |
O36—Gd1—O52ii | 77.5 (3) | O15—W5—O20 | 103.4 (4) |
O37—Gd1—C57ii | 111.0 (3) | O15—W5—O21 | 100.4 (4) |
O37—Gd1—K1ii | 121.0 (2) | O15—W5—O27 | 169.9 (3) |
O37—Gd1—O29 | 83.7 (3) | O15—W5—O30 | 101.1 (4) |
O37—Gd1—O34 | 126.7 (3) | O20—W5—O8 | 85.8 (3) |
O37—Gd1—O36 | 72.0 (3) | O20—W5—O21 | 155.7 (4) |
O37—Gd1—O40 | 143.5 (3) | O20—W5—O27 | 84.3 (3) |
O37—Gd1—O51ii | 133.2 (3) | O20—W5—O30 | 92.9 (3) |
O37—Gd1—O52ii | 88.6 (3) | O21—W5—O27 | 72.6 (3) |
O37—Gd1—O52 | 72.9 (3) | O30—W5—O8 | 156.0 (4) |
O40—Gd1—C57ii | 84.6 (3) | O30—W5—O21 | 87.2 (3) |
O40—Gd1—K1ii | 95.5 (2) | O30—W5—O27 | 71.7 (3) |
O40—Gd1—O51ii | 72.9 (3) | O9—W6—O22 | 83.4 (3) |
O40—Gd1—O52ii | 95.4 (3) | O9—W6—O27 | 84.1 (3) |
O51ii—Gd1—C57ii | 25.8 (3) | O16—W6—O9 | 102.8 (3) |
O51ii—Gd1—K1ii | 42.07 (19) | O16—W6—O21 | 100.4 (4) |
O51ii—Gd1—O52ii | 51.7 (3) | O16—W6—O22 | 102.6 (4) |
O52ii—Gd1—C57ii | 26.0 (3) | O16—W6—O27 | 169.6 (4) |
O52—Gd1—C57ii | 86.9 (3) | O16—W6—O31 | 102.1 (3) |
O52—Gd1—K1ii | 146.9 (2) | O21—W6—O9 | 88.4 (3) |
O52ii—Gd1—K1ii | 82.6 (2) | O21—W6—O22 | 156.8 (3) |
O52—Gd1—O40 | 75.4 (3) | O21—W6—O27 | 71.7 (3) |
O52—Gd1—O51ii | 105.6 (3) | O22—W6—O27 | 85.8 (3) |
O52—Gd1—O52ii | 67.0 (3) | O31—W6—O9 | 155.0 (3) |
C54i—K1—W8ii | 72.7 (2) | O31—W6—O21 | 89.6 (3) |
C54i—K1—W9ii | 119.7 (3) | O31—W6—O22 | 88.8 (3) |
O24ii—K1—C54i | 94.5 (3) | O31—W6—O27 | 71.6 (3) |
O24ii—K1—O33ii | 53.1 (2) | O10—W7—K2 | 46.4 (3) |
O24ii—K1—O36ii | 65.3 (2) | O10—W7—O23 | 84.5 (3) |
O24ii—K1—W8ii | 28.38 (15) | O10—W7—O28 | 82.6 (3) |
O24ii—K1—W9ii | 29.56 (16) | O17—W7—K2 | 81.3 (3) |
O33ii—K1—C54i | 71.2 (3) | O17—W7—O10 | 102.7 (4) |
O33ii—K1—W8ii | 28.58 (15) | O17—W7—O22 | 103.7 (4) |
O33ii—K1—W9ii | 79.01 (17) | O17—W7—O23 | 100.1 (4) |
O34ii—K1—C54i | 146.0 (3) | O17—W7—O28 | 169.1 (4) |
O34ii—K1—O24ii | 53.3 (2) | O17—W7—O32 | 103.2 (4) |
O34ii—K1—O33ii | 92.7 (2) | O22—W7—K2 | 129.7 (2) |
O34ii—K1—O36ii | 60.1 (2) | O22—W7—O10 | 84.6 (3) |
O34ii—K1—O57i | 125.0 (3) | O22—W7—O23 | 155.5 (3) |
O34ii—K1—W8ii | 79.16 (17) | O22—W7—O28 | 86.2 (3) |
O34ii—K1—W9ii | 26.35 (15) | O23—W7—K2 | 48.6 (2) |
O36ii—K1—C54i | 120.6 (3) | O23—W7—O28 | 70.6 (3) |
O36ii—K1—O33ii | 51.6 (2) | O28—W7—K2 | 95.9 (2) |
O36ii—K1—W8ii | 64.83 (16) | O32—W7—K2 | 136.2 (3) |
O36ii—K1—W9ii | 67.68 (16) | O32—W7—O10 | 154.0 (3) |
O42i—K1—C54i | 42.9 (3) | O32—W7—O22 | 92.1 (3) |
O42i—K1—O24ii | 80.8 (3) | O32—W7—O23 | 88.2 (3) |
O42i—K1—O33ii | 94.9 (3) | O32—W7—O28 | 71.5 (3) |
O42i—K1—O34ii | 112.7 (3) | K1ii—W8—K2 | 170.45 (12) |
O42i—K1—O36ii | 142.1 (3) | O11—W8—K1ii | 133.2 (2) |
O42i—K1—O45i | 60.6 (3) | O11—W8—K2 | 48.6 (2) |
O42i—K1—O57i | 70.2 (3) | O11—W8—O23 | 87.3 (3) |
O42i—K1—W8ii | 77.35 (19) | O11—W8—O24 | 85.3 (3) |
O42i—K1—W9ii | 91.4 (2) | O11—W8—O28 | 86.1 (3) |
O45i—K1—C54i | 102.4 (3) | O11—W8—O33 | 158.1 (4) |
O45i—K1—O24ii | 83.7 (3) | O18—W8—K1ii | 83.9 (3) |
O45i—K1—O33ii | 134.4 (3) | O18—W8—K2 | 86.5 (3) |
O45i—K1—O34ii | 67.3 (3) | O18—W8—O11 | 102.0 (4) |
O45i—K1—O36ii | 127.4 (3) | O18—W8—O23 | 100.9 (4) |
O45i—K1—O57i | 69.0 (3) | O18—W8—O24 | 102.4 (4) |
O45i—K1—W8ii | 105.9 (2) | O18—W8—O28 | 169.7 (3) |
O45i—K1—W9ii | 65.1 (2) | O18—W8—O33 | 99.9 (4) |
O51—K1—C54i | 149.1 (3) | O23—W8—K1ii | 137.7 (2) |
O51—K1—O24ii | 111.8 (3) | O23—W8—K2 | 45.3 (2) |
O51—K1—O33ii | 111.3 (3) | O23—W8—O24 | 156.6 (4) |
O51—K1—O34ii | 64.3 (2) | O23—W8—O28 | 72.9 (3) |
O51—K1—O36ii | 61.5 (2) | O23—W8—O33 | 88.0 (3) |
O51—K1—O42i | 153.6 (3) | O24—W8—K1ii | 48.5 (2) |
O51—K1—O45i | 96.7 (3) | O24—W8—K2 | 133.8 (3) |
O51—K1—O60 | 86.4 (3) | O24—W8—O28 | 84.4 (3) |
O51—K1—O57i | 89.8 (3) | O28—W8—K1ii | 95.17 (18) |
O51—K1—W8ii | 124.9 (2) | O28—W8—K2 | 94.3 (2) |
O51—K1—W9ii | 90.3 (2) | O33—W8—K1ii | 50.1 (2) |
O60—K1—C54i | 64.9 (3) | O33—W8—K2 | 132.9 (2) |
O60—K1—O24ii | 123.5 (3) | O33—W8—O24 | 90.6 (3) |
O60—K1—O33ii | 70.4 (3) | O33—W8—O28 | 72.1 (3) |
O60—K1—O34ii | 138.7 (3) | O12—W9—K1ii | 131.8 (2) |
O60—K1—O36ii | 80.8 (3) | O12—W9—O26 | 82.7 (3) |
O60—K1—O42i | 106.3 (3) | O19—W9—K1ii | 89.1 (3) |
O60—K1—O45i | 149.3 (3) | O19—W9—O12 | 96.6 (3) |
O60—K1—O57i | 80.5 (4) | O19—W9—O24 | 102.3 (4) |
O60—K1—W8ii | 97.0 (2) | O19—W9—O25 | 99.8 (4) |
O60—K1—W9ii | 145.6 (3) | O19—W9—O26 | 172.1 (4) |
O57i—K1—C54i | 74.9 (4) | O19—W9—O34 | 101.8 (4) |
O57i—K1—O24ii | 147.2 (3) | O24—W9—K1ii | 50.6 (2) |
O57i—K1—O33ii | 142.2 (3) | O24—W9—O12 | 81.5 (3) |
O57i—K1—O36ii | 146.6 (3) | O24—W9—O25 | 155.0 (3) |
O57i—K1—W8ii | 145.1 (3) | O24—W9—O26 | 85.4 (3) |
O57i—K1—W9ii | 133.8 (3) | O25—W9—K1ii | 141.6 (2) |
W9ii—K1—W8ii | 57.70 (5) | O25—W9—O12 | 84.5 (3) |
C50—K2—W2 | 151.6 (3) | O25—W9—O26 | 72.3 (3) |
C50—K2—W3 | 115.7 (3) | O26—W9—K1ii | 97.25 (19) |
C50—K2—W7 | 96.1 (3) | O34—W9—K1ii | 47.7 (3) |
C50—K2—W8 | 72.8 (3) | O34—W9—O12 | 161.5 (3) |
O4—K2—C50 | 143.9 (4) | O34—W9—O24 | 92.8 (3) |
O4—K2—O11 | 52.6 (2) | O34—W9—O25 | 93.9 (3) |
O4—K2—O48 | 147.6 (3) | O34—W9—O26 | 79.3 (3) |
O4—K2—W2 | 30.10 (17) | O28—W10—K1ii | 94.20 (18) |
O4—K2—W3 | 28.24 (17) | O32—W10—K1ii | 132.7 (2) |
O4—K2—W7 | 80.7 (2) | O32—W10—O28 | 69.6 (3) |
O4—K2—W8 | 77.4 (2) | O33—W10—K1ii | 50.0 (2) |
O10—K2—C50 | 124.6 (4) | O33—W10—O28 | 70.5 (3) |
O10—K2—O4 | 54.6 (3) | O33—W10—O32 | 82.9 (3) |
O10—K2—O11 | 64.0 (3) | O35—W10—K1ii | 140.2 (2) |
O10—K2—O23 | 53.3 (3) | O35—W10—O28 | 84.4 (3) |
O10—K2—O48 | 95.1 (3) | O35—W10—O32 | 84.0 (3) |
O10—K2—W2 | 29.57 (18) | O35—W10—O33 | 154.5 (3) |
O10—K2—W3 | 65.1 (2) | O36—W10—K1ii | 47.0 (3) |
O10—K2—W7 | 29.22 (18) | O36—W10—O28 | 87.5 (3) |
O10—K2—W8 | 64.3 (2) | O36—W10—O32 | 157.1 (3) |
O11—K2—C50 | 92.9 (3) | O36—W10—O33 | 90.4 (3) |
O11—K2—O48 | 107.1 (3) | O36—W10—O35 | 93.3 (4) |
O11—K2—W2 | 66.3 (2) | O38—W10—K1ii | 88.7 (3) |
O11—K2—W3 | 27.66 (16) | O38—W10—O28 | 166.1 (3) |
O11—K2—W7 | 66.90 (19) | O38—W10—O32 | 98.5 (3) |
O11—K2—W8 | 28.15 (16) | O38—W10—O33 | 101.6 (4) |
O23—K2—C50 | 72.4 (3) | O38—W10—O35 | 101.9 (4) |
O23—K2—O4 | 90.1 (3) | O38—W10—O36 | 104.3 (4) |
O23—K2—O11 | 52.4 (2) | O30—W11—O27 | 69.7 (3) |
O23—K2—O48 | 59.5 (3) | O30—W11—O31 | 83.1 (3) |
O23—K2—W2 | 79.5 (2) | O31—W11—O27 | 69.9 (3) |
O23—K2—W3 | 76.8 (2) | O35—W11—O27 | 84.6 (3) |
O23—K2—W7 | 29.74 (17) | O35—W11—O30 | 154.1 (3) |
O23—K2—W8 | 27.60 (16) | O35—W11—O31 | 85.4 (3) |
O48—K2—C50 | 41.9 (3) | O37—W11—O27 | 87.3 (3) |
O48—K2—W2 | 123.6 (3) | O37—W11—O30 | 90.9 (4) |
O48—K2—W3 | 134.4 (3) | O37—W11—O31 | 157.1 (3) |
O48—K2—W7 | 67.3 (2) | O37—W11—O35 | 90.8 (4) |
O48—K2—W8 | 79.0 (2) | O39—W11—O27 | 166.2 (3) |
O56—K2—C50 | 114.3 (6) | O39—W11—O30 | 101.9 (4) |
O56—K2—O4 | 100.0 (6) | O39—W11—O31 | 98.8 (3) |
O56—K2—O10 | 73.0 (5) | O39—W11—O35 | 102.8 (4) |
O56—K2—O11 | 136.9 (6) | O39—W11—O37 | 104.0 (4) |
Symmetry codes: (i) −x+1/2, −y+1/2, −z+1/2; (ii) −x+1/2, −y+3/2, −z+1/2. |
Crystal data top
K2{[Cu2(H2O)(C12H8N2)2(C2H3O2)2]4[Tb2(H2O)2(C2H3O2)2
(AsW11O39)2]}·22H2O | F(000) = 16008 |
Mr = 8824.95 | Dx = 2.996 Mg m−3 |
Monoclinic, I2/a | Mo Kα radiation, λ = 0.71073 Å |
a = 30.4415 (7) Å | Cell parameters from 27392 reflections |
b = 14.0792 (3) Å | θ = 3.1–28.5° |
c = 48.0609 (14) Å | µ = 14.92 mm−1 |
β = 108.235 (3)° | T = 133 K |
V = 19564.1 (9) Å3 | Block, blue |
Z = 4 | 0.09 × 0.07 × 0.01 mm |
Data collection top
Agulent Xcalibur Sapphire3 diffractometer | 18532 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 14576 reflections with I > 2σ(I) |
Detector resolution: 15.9853 pixels mm-1 | Rint = 0.097 |
ω scans | θmax = 25.7°, θmin = 2.8° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013) | h = −37→37 |
Tmin = 0.336, Tmax = 1.000 | k = −17→17 |
130000 measured reflections | l = −58→58 |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.046 | w = 1/[σ2(Fo2) + (0.0224P)2 + 707.2657P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.098 | (Δ/σ)max = 0.001 |
S = 1.06 | Δρmax = 3.37 e Å−3 |
18532 reflections | Δρmin = −1.28 e Å−3 |
683 parameters | Extinction correction: SHELXL2017 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0000070 (6) |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.1011 (4) | 1.1969 (9) | 0.1273 (3) | 0.016 (3)* | |
H1 | 0.123951 | 1.205143 | 0.118429 | 0.020* | |
C2 | 0.1133 (5) | 1.2033 (9) | 0.1579 (3) | 0.022 (3)* | |
H2 | 0.143624 | 1.216781 | 0.168936 | 0.027* | |
C3 | 0.0812 (5) | 1.1898 (9) | 0.1710 (3) | 0.026 (3)* | |
H3 | 0.088952 | 1.193487 | 0.191317 | 0.031* | |
C4 | 0.0356 (5) | 1.1702 (10) | 0.1539 (3) | 0.026 (3)* | |
C5 | −0.0027 (5) | 1.1580 (10) | 0.1665 (4) | 0.034 (4)* | |
H5 | 0.003133 | 1.161554 | 0.186687 | 0.041* | |
C6 | −0.0458 (5) | 1.1418 (11) | 0.1487 (3) | 0.035 (4)* | |
H6 | −0.069527 | 1.132540 | 0.156714 | 0.042* | |
C7 | −0.0561 (5) | 1.1384 (10) | 0.1172 (3) | 0.027 (3)* | |
C8 | −0.1010 (5) | 1.1261 (11) | 0.0974 (4) | 0.036 (4)* | |
H8 | −0.126450 | 1.120704 | 0.104086 | 0.043* | |
C9 | −0.1063 (5) | 1.1221 (10) | 0.0682 (3) | 0.032 (4)* | |
H9 | −0.135361 | 1.111325 | 0.054734 | 0.039* | |
C10 | −0.0685 (4) | 1.1342 (9) | 0.0587 (3) | 0.022 (3)* | |
H10 | −0.073087 | 1.132742 | 0.038692 | 0.026* | |
C11 | −0.0199 (4) | 1.1506 (9) | 0.1057 (3) | 0.021 (3)* | |
C12 | 0.0261 (4) | 1.1663 (9) | 0.1240 (3) | 0.019 (3)* | |
C13 | −0.0859 (4) | 1.3656 (9) | 0.0243 (3) | 0.023 (3)* | |
H13 | −0.080573 | 1.362686 | 0.006249 | 0.027* | |
C14 | −0.1315 (5) | 1.3613 (10) | 0.0245 (3) | 0.027 (3)* | |
H14 | −0.155988 | 1.357901 | 0.007116 | 0.033* | |
C15 | −0.1392 (5) | 1.3623 (10) | 0.0506 (3) | 0.030 (3)* | |
H15 | −0.169372 | 1.357651 | 0.051198 | 0.035* | |
C16 | −0.1027 (4) | 1.3702 (9) | 0.0767 (3) | 0.021 (3)* | |
C17 | −0.1063 (5) | 1.3735 (10) | 0.1061 (3) | 0.029 (3)* | |
H17 | −0.135093 | 1.368466 | 0.108808 | 0.035* | |
C18 | −0.0690 (5) | 1.3837 (10) | 0.1288 (3) | 0.032 (4)* | |
H18 | −0.072371 | 1.384015 | 0.147376 | 0.038* | |
C19 | −0.0236 (5) | 1.3943 (9) | 0.1265 (3) | 0.023 (3)* | |
C20 | 0.0170 (5) | 1.4065 (10) | 0.1501 (3) | 0.032 (4)* | |
H20 | 0.016257 | 1.406266 | 0.169256 | 0.038* | |
C21 | 0.0575 (5) | 1.4186 (10) | 0.1442 (3) | 0.029 (3)* | |
H21 | 0.084380 | 1.431051 | 0.159560 | 0.035* | |
C22 | 0.0596 (5) | 1.4129 (9) | 0.1166 (3) | 0.022 (3)* | |
H22 | 0.088072 | 1.419891 | 0.113474 | 0.026* | |
C23 | −0.0189 (4) | 1.3891 (9) | 0.0989 (3) | 0.018 (3)* | |
C24 | −0.0587 (4) | 1.3758 (9) | 0.0736 (3) | 0.019 (3)* | |
C25 | 0.0015 (4) | 1.2183 (9) | 0.0075 (3) | 0.018 (3)* | |
C26 | −0.0068 (5) | 1.1917 (10) | −0.0232 (3) | 0.030 (3)* | |
H26A | −0.038978 | 1.199902 | −0.033858 | 0.045* | |
H26B | 0.001660 | 1.126388 | −0.024214 | 0.045* | |
H26C | 0.011465 | 1.231238 | −0.031530 | 0.045* | |
C27 | 0.1061 (5) | 1.2814 (10) | 0.0623 (3) | 0.024 (3)* | |
C28 | 0.1575 (5) | 1.2936 (11) | 0.0664 (4) | 0.040 (4)* | |
H28A | 0.172193 | 1.232467 | 0.068892 | 0.060* | |
H28B | 0.171387 | 1.331715 | 0.083512 | 0.060* | |
H28C | 0.161395 | 1.324420 | 0.049543 | 0.060* | |
C29 | 0.2868 (4) | 0.3872 (9) | 0.1078 (3) | 0.021 (3)* | |
H29 | 0.265346 | 0.393249 | 0.117875 | 0.026* | |
C30 | 0.2708 (5) | 0.3752 (10) | 0.0780 (3) | 0.029 (3)* | |
H30 | 0.239232 | 0.373300 | 0.068143 | 0.035* | |
C31 | 0.3018 (5) | 0.3662 (10) | 0.0632 (4) | 0.032 (4)* | |
H31 | 0.291292 | 0.358510 | 0.042919 | 0.039* | |
C32 | 0.3492 (5) | 0.3682 (10) | 0.0777 (3) | 0.030 (3)* | |
C33 | 0.3844 (5) | 0.3579 (11) | 0.0644 (4) | 0.040 (4)* | |
H33 | 0.376593 | 0.349668 | 0.044283 | 0.048* | |
C34 | 0.4300 (5) | 0.3599 (11) | 0.0813 (3) | 0.034 (4)* | |
H34 | 0.452636 | 0.355212 | 0.072128 | 0.041* | |
C35 | 0.4437 (5) | 0.3687 (10) | 0.1122 (3) | 0.024 (3)* | |
C36 | 0.4887 (5) | 0.3640 (10) | 0.1304 (3) | 0.030 (4)* | |
H36 | 0.512401 | 0.351978 | 0.122505 | 0.036* | |
C37 | 0.4988 (5) | 0.3765 (10) | 0.1592 (3) | 0.031 (4)* | |
H37 | 0.529298 | 0.374163 | 0.171341 | 0.037* | |
C38 | 0.4628 (5) | 0.3933 (10) | 0.1712 (3) | 0.026 (3)* | |
H38 | 0.469772 | 0.403588 | 0.191203 | 0.031* | |
C39 | 0.4093 (5) | 0.3805 (9) | 0.1250 (3) | 0.023 (3)* | |
C40 | 0.3618 (5) | 0.3818 (9) | 0.1078 (3) | 0.023 (3)* | |
C41 | 0.3328 (5) | 0.1610 (10) | 0.1239 (3) | 0.028 (3)* | |
H41 | 0.304637 | 0.172689 | 0.127054 | 0.033* | |
C42 | 0.3323 (6) | 0.1362 (11) | 0.0972 (4) | 0.042 (4)* | |
H42 | 0.304376 | 0.131680 | 0.082142 | 0.051* | |
C43 | 0.3736 (5) | 0.1171 (11) | 0.0915 (4) | 0.038 (4)* | |
H43 | 0.373428 | 0.101008 | 0.072695 | 0.045* | |
C44 | 0.4141 (5) | 0.1221 (10) | 0.1138 (3) | 0.032 (4)* | |
C45 | 0.4594 (6) | 0.1060 (12) | 0.1110 (4) | 0.047 (5)* | |
H45 | 0.462600 | 0.093563 | 0.092703 | 0.057* | |
C46 | 0.4981 (6) | 0.1091 (12) | 0.1358 (4) | 0.048 (5)* | |
H46 | 0.526582 | 0.092441 | 0.133955 | 0.058* | |
C47 | 0.4962 (5) | 0.1355 (11) | 0.1626 (4) | 0.037 (4)* | |
C48 | 0.5340 (6) | 0.1428 (12) | 0.1882 (4) | 0.048 (5)* | |
H48 | 0.563406 | 0.128045 | 0.187515 | 0.058* | |
C49 | 0.5288 (6) | 0.1703 (12) | 0.2136 (4) | 0.046 (4)* | |
H49 | 0.554431 | 0.174426 | 0.230327 | 0.055* | |
C50 | 0.4848 (5) | 0.1928 (11) | 0.2151 (4) | 0.040 (4)* | |
H50 | 0.481328 | 0.212933 | 0.232683 | 0.048* | |
C51 | 0.4520 (5) | 0.1552 (11) | 0.1654 (3) | 0.032 (4)* | |
C52 | 0.4122 (5) | 0.1483 (11) | 0.1414 (3) | 0.032 (4)* | |
C53 | 0.4045 (6) | 0.3735 (13) | 0.2273 (4) | 0.046 (4)* | |
C54 | 0.4264 (9) | 0.4090 (19) | 0.2574 (6) | 0.110 (9)* | |
H54A | 0.403441 | 0.415633 | 0.267159 | 0.165* | |
H54B | 0.440480 | 0.469606 | 0.256682 | 0.165* | |
H54C | 0.449689 | 0.364830 | 0.268056 | 0.165* | |
C55 | 0.2918 (5) | 0.3000 (10) | 0.1789 (3) | 0.023 (3)* | |
C56 | 0.2436 (5) | 0.2912 (10) | 0.1819 (3) | 0.031 (4)* | |
H56A | 0.218549 | 0.292442 | 0.163505 | 0.037* | |
H56B | 0.237636 | 0.332906 | 0.196366 | 0.037* | |
C57 | 0.2404 (4) | 0.5859 (9) | 0.2405 (3) | 0.016 (3)* | |
C58 | 0.2491 (5) | 0.5124 (10) | 0.2199 (3) | 0.026 (3)* | |
H58A | 0.246727 | 0.541692 | 0.201427 | 0.039* | |
H58B | 0.226492 | 0.462607 | 0.216886 | 0.039* | |
H58C | 0.279472 | 0.486133 | 0.228191 | 0.039* | |
As1 | 0.20425 (4) | 0.79604 (8) | 0.12521 (3) | 0.0094 (3) | |
Cu1 | 0.03261 (5) | 1.16373 (11) | 0.06744 (3) | 0.0175 (3) | |
Cu2 | 0.01663 (5) | 1.36935 (11) | 0.05201 (4) | 0.0183 (4) | |
Cu3 | 0.36120 (5) | 0.41092 (11) | 0.16541 (4) | 0.0216 (4) | |
Cu4 | 0.38077 (6) | 0.20964 (12) | 0.18759 (4) | 0.0260 (4) | |
K1 | 0.1483 (2) | 1.0669 (5) | 0.03779 (15) | 0.0132 (14)* | 0.4 |
K2 | 0.28090 (14) | 1.0708 (3) | 0.20675 (9) | 0.0104 (9)* | 0.6 |
N1 | 0.0585 (4) | 1.1798 (7) | 0.1108 (2) | 0.019 (2)* | |
N2 | −0.0265 (4) | 1.1475 (7) | 0.0764 (2) | 0.020 (2)* | |
N3 | −0.0502 (3) | 1.3733 (7) | 0.0478 (2) | 0.016 (2)* | |
N4 | 0.0228 (4) | 1.3978 (7) | 0.0939 (2) | 0.019 (2)* | |
N5 | 0.3306 (4) | 0.3905 (8) | 0.1228 (2) | 0.023 (3)* | |
N6 | 0.4183 (4) | 0.3948 (8) | 0.1540 (3) | 0.024 (3)* | |
N7 | 0.3715 (4) | 0.1699 (8) | 0.1465 (3) | 0.023 (3)* | |
N8 | 0.4476 (4) | 0.1856 (8) | 0.1911 (3) | 0.027 (3)* | |
O1 | 0.0541 (3) | 1.0062 (6) | 0.07555 (18) | 0.0144 (19)* | |
O2 | 0.2263 (3) | 1.1622 (6) | 0.1213 (2) | 0.021 (2)* | |
O3 | 0.1405 (3) | 1.0007 (6) | 0.19563 (19) | 0.021 (2)* | |
O4 | 0.1062 (3) | 0.9745 (6) | 0.13333 (18) | 0.0157 (19)* | |
O5 | 0.1892 (3) | 1.0517 (6) | 0.15583 (18) | 0.0148 (19)* | |
O6 | 0.1482 (3) | 1.0499 (6) | 0.09849 (19) | 0.0171 (19)* | |
O7 | 0.1328 (3) | 0.8233 (6) | 0.16639 (18) | 0.0157 (19)* | |
O8 | 0.0850 (3) | 0.8234 (6) | 0.09823 (18) | 0.0144 (19)* | |
O9 | 0.1272 (3) | 0.8993 (6) | 0.06549 (19) | 0.0163 (19)* | |
O10 | 0.2255 (3) | 0.9908 (6) | 0.09053 (19) | 0.0166 (19)* | |
O11 | 0.2672 (3) | 0.9893 (6) | 0.14617 (18) | 0.0138 (18)* | |
O12 | 0.2152 (3) | 0.9022 (6) | 0.19071 (19) | 0.020 (2)* | |
O13 | 0.1785 (3) | 0.8999 (5) | 0.12760 (18) | 0.0125 (18)* | |
O14 | 0.3645 (3) | 0.9585 (6) | 0.16059 (19) | 0.020 (2)* | |
O15 | 0.2862 (3) | 0.9604 (6) | 0.05745 (19) | 0.020 (2)* | |
O16 | 0.1112 (3) | 0.8076 (6) | 0.0120 (2) | 0.022 (2)* | |
O17 | 0.0363 (3) | 0.6518 (6) | 0.07640 (18) | 0.0160 (19)* | |
O18 | 0.1190 (3) | 0.6537 (6) | 0.19604 (19) | 0.018 (2)* | |
O19 | 0.2966 (3) | 0.8820 (6) | 0.11212 (18) | 0.0137 (18)* | |
O20 | 0.1974 (3) | 0.8814 (6) | 0.04414 (19) | 0.0169 (19)* | |
O21 | 0.1173 (3) | 0.7193 (6) | 0.06560 (18) | 0.0130 (18)* | |
O22 | 0.0907 (3) | 0.6777 (6) | 0.13416 (18) | 0.0141 (19)* | |
O23 | 0.2034 (3) | 0.7111 (6) | 0.19116 (19) | 0.0169 (19)* | |
O24 | 0.3140 (3) | 0.8842 (6) | 0.19282 (18) | 0.0143 (18)* | |
O25 | 0.2550 (3) | 0.7866 (5) | 0.15098 (18) | 0.0124 (18)* | |
O26 | 0.1683 (3) | 0.7098 (5) | 0.12809 (18) | 0.0122 (18)* | |
O27 | 0.2099 (3) | 0.7907 (6) | 0.09179 (18) | 0.0161 (19)* | |
O28 | 0.1875 (3) | 0.4286 (6) | 0.12476 (19) | 0.019 (2)* | |
O29 | 0.2630 (3) | 0.5746 (6) | 0.05772 (19) | 0.019 (2)* | |
O30 | 0.3443 (3) | 0.5668 (6) | 0.16076 (19) | 0.0168 (19)* | |
O31 | 0.1617 (3) | 0.5666 (6) | 0.15712 (18) | 0.0154 (19)* | |
O32 | 0.1221 (3) | 0.5704 (6) | 0.09993 (19) | 0.019 (2)* | |
O33 | 0.1857 (3) | 0.6943 (6) | 0.04444 (18) | 0.0144 (18)* | |
O34 | 0.2689 (3) | 0.7701 (6) | 0.06446 (19) | 0.0168 (19)* | |
O35 | 0.3396 (3) | 0.7663 (6) | 0.15614 (19) | 0.0165 (19)* | |
O36 | 0.3047 (3) | 0.6734 (6) | 0.19341 (18) | 0.0136 (18)* | |
O37 | 0.2456 (3) | 0.5840 (6) | 0.14774 (19) | 0.0161 (19)* | |
O38 | 0.2033 (3) | 0.5837 (6) | 0.09203 (19) | 0.0157 (19)* | |
O39 | 0.2837 (3) | 0.6631 (6) | 0.11250 (18) | 0.0133 (18)* | |
O40 | 0.3488 (3) | 0.7699 (6) | 0.2483 (2) | 0.026 (2)* | |
O41 | 0.2646 (3) | 0.6610 (6) | 0.24600 (18) | 0.0148 (19)* | |
O42 | 0.2119 (3) | 0.5697 (6) | 0.25360 (19) | 0.020 (2)* | |
O43 | 0.0029 (3) | 1.1521 (6) | 0.0258 (2) | 0.026 (2)* | |
O44 | 0.0061 (3) | 1.3043 (6) | 0.0144 (2) | 0.023 (2)* | |
O45 | 0.0899 (3) | 1.2006 (6) | 0.0610 (2) | 0.022 (2)* | |
O46 | 0.0835 (3) | 1.3573 (6) | 0.0618 (2) | 0.024 (2)* | |
O47 | 0.0194 (3) | 1.5071 (7) | 0.0307 (2) | 0.039 (3)* | |
O48 | 0.3970 (3) | 0.4315 (7) | 0.2062 (2) | 0.033 (2)* | |
O49 | 0.3969 (3) | 0.2835 (7) | 0.2237 (2) | 0.037 (3)* | |
O50 | 0.3052 (3) | 0.3823 (7) | 0.1747 (2) | 0.028 (2)* | |
O51 | 0.3146 (3) | 0.2259 (7) | 0.1811 (2) | 0.027 (2)* | |
O52 | 0.3778 (3) | 0.0748 (7) | 0.2106 (2) | 0.034 (3)* | |
O53 | 0.2037 (4) | 1.1463 (8) | 0.2248 (3) | 0.054 (3)* | |
O54 | 0.4133 (5) | 0.7668 (10) | 0.2126 (3) | 0.073 (4)* | |
O55 | 0.4564 (4) | 0.5975 (8) | 0.2100 (3) | 0.055 (3)* | |
O56 | 0.1765 (5) | 0.4084 (9) | 0.0084 (3) | 0.069 (4)* | |
O57 | −0.1216 (3) | 1.4834 (7) | −0.0373 (2) | 0.037 (3)* | |
O58 | 0.250000 | 0.5067 (11) | 0.000000 | 0.041 (4)* | |
O59 | −0.250000 | 1.2846 (13) | 0.000000 | 0.068 (5)* | |
Tb1 | 0.27073 (2) | 0.79058 (4) | 0.21489 (2) | 0.01308 (13) | |
W1 | 0.10373 (2) | 0.94926 (4) | 0.09563 (2) | 0.01344 (12) | |
W2 | 0.21120 (2) | 1.04637 (4) | 0.12292 (2) | 0.01265 (11) | |
W3 | 0.16052 (2) | 0.94518 (4) | 0.17008 (2) | 0.01318 (12) | |
W4 | 0.31518 (2) | 0.89325 (3) | 0.15631 (2) | 0.01164 (11) | |
W5 | 0.25636 (2) | 0.89585 (4) | 0.07507 (2) | 0.01283 (12) | |
W6 | 0.14835 (2) | 0.80083 (4) | 0.04650 (2) | 0.01304 (12) | |
W7 | 0.09091 (2) | 0.68701 (4) | 0.09572 (2) | 0.01274 (12) | |
W8 | 0.14503 (2) | 0.68856 (4) | 0.17040 (2) | 0.01271 (12) | |
W9 | 0.18512 (2) | 0.54845 (4) | 0.12555 (2) | 0.01248 (11) | |
W10 | 0.24163 (2) | 0.65719 (4) | 0.07579 (2) | 0.01307 (12) | |
W11 | 0.30329 (2) | 0.65419 (4) | 0.15689 (2) | 0.01199 (11) | |
O1AA | 0.1654 (5) | 1.3000 (9) | 0.2458 (3) | 0.067 (4)* | |
O0AA | 0.3655 (6) | 0.5829 (11) | 0.2506 (4) | 0.096 (5)* | |
O2AA | 0.0602 (8) | 1.0126 (16) | 0.0061 (5) | 0.159 (9)* | |
O3AA | 0.5447 (6) | 0.5367 (12) | 0.2380 (4) | 0.101 (5)* | |
O4AA | 0.1169 (5) | 1.4507 (11) | 0.2154 (4) | 0.088 (5)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
As1 | 0.0084 (6) | 0.0111 (6) | 0.0093 (6) | 0.0008 (5) | 0.0038 (5) | 0.0006 (5) |
Cu1 | 0.0200 (8) | 0.0168 (9) | 0.0136 (9) | 0.0014 (7) | 0.0020 (7) | 0.0030 (7) |
Cu2 | 0.0189 (8) | 0.0182 (9) | 0.0170 (9) | 0.0007 (7) | 0.0046 (7) | 0.0031 (7) |
Cu3 | 0.0207 (9) | 0.0214 (9) | 0.0251 (10) | 0.0030 (7) | 0.0105 (8) | 0.0016 (7) |
Cu4 | 0.0192 (9) | 0.0243 (10) | 0.0333 (11) | 0.0026 (7) | 0.0066 (8) | 0.0029 (8) |
Tb1 | 0.0145 (3) | 0.0145 (3) | 0.0100 (3) | 0.0011 (2) | 0.0035 (2) | −0.0003 (2) |
W1 | 0.0119 (2) | 0.0154 (3) | 0.0122 (3) | 0.0028 (2) | 0.0026 (2) | 0.0026 (2) |
W2 | 0.0132 (2) | 0.0125 (3) | 0.0114 (3) | 0.0006 (2) | 0.0025 (2) | 0.0006 (2) |
W3 | 0.0123 (2) | 0.0171 (3) | 0.0097 (3) | 0.0033 (2) | 0.0028 (2) | −0.0003 (2) |
W4 | 0.0111 (2) | 0.0126 (3) | 0.0111 (3) | −0.0009 (2) | 0.0034 (2) | 0.0000 (2) |
W5 | 0.0138 (3) | 0.0151 (3) | 0.0105 (3) | −0.0023 (2) | 0.0051 (2) | −0.0001 (2) |
W6 | 0.0139 (2) | 0.0169 (3) | 0.0079 (3) | −0.0004 (2) | 0.0029 (2) | 0.0006 (2) |
W7 | 0.0098 (2) | 0.0157 (3) | 0.0125 (3) | −0.0016 (2) | 0.0032 (2) | 0.0002 (2) |
W8 | 0.0119 (2) | 0.0170 (3) | 0.0091 (3) | −0.0007 (2) | 0.0031 (2) | 0.0008 (2) |
W9 | 0.0117 (2) | 0.0128 (3) | 0.0126 (3) | −0.0007 (2) | 0.0032 (2) | 0.0008 (2) |
W10 | 0.0132 (2) | 0.0164 (3) | 0.0105 (3) | −0.0006 (2) | 0.0049 (2) | −0.0026 (2) |
W11 | 0.0114 (2) | 0.0137 (3) | 0.0112 (3) | 0.0024 (2) | 0.0039 (2) | 0.0001 (2) |
Geometric parameters (Å, º) top
C1—C2 | 1.400 (18) | Cu3—O50 | 1.935 (9) |
C1—N1 | 1.313 (15) | Cu4—K2i | 3.958 (4) |
C2—C3 | 1.333 (17) | Cu4—N7 | 1.983 (11) |
C3—C4 | 1.403 (19) | Cu4—N8 | 2.017 (11) |
C4—C5 | 1.482 (19) | Cu4—O49 | 1.951 (11) |
C4—C12 | 1.376 (18) | Cu4—O51 | 1.954 (9) |
C5—C6 | 1.34 (2) | Cu4—O52 | 2.214 (10) |
C6—C7 | 1.44 (2) | K1—O6 | 2.928 (11) |
C7—C8 | 1.41 (2) | K1—O9 | 2.879 (10) |
C7—C11 | 1.390 (18) | K1—O10 | 3.061 (11) |
C8—C9 | 1.36 (2) | K1—O20 | 2.977 (10) |
C9—C10 | 1.372 (18) | K1—O45 | 3.030 (11) |
C10—N2 | 1.309 (16) | K1—W1 | 3.830 (6) |
C11—C12 | 1.417 (18) | K1—W2 | 3.948 (7) |
C11—N2 | 1.362 (17) | K1—W5 | 4.018 (6) |
C12—N1 | 1.342 (15) | K1—W6 | 3.769 (6) |
C13—C14 | 1.394 (18) | K1—O2AA | 2.74 (2) |
C13—N3 | 1.307 (16) | K2—O5 | 3.094 (9) |
C14—C15 | 1.344 (19) | K2—O11 | 3.034 (9) |
C15—C16 | 1.398 (19) | K2—O12 | 3.044 (9) |
C16—C17 | 1.448 (19) | K2—O24 | 2.964 (9) |
C16—C24 | 1.396 (17) | K2—O42ii | 2.708 (10) |
C17—C18 | 1.31 (2) | K2—O51iii | 2.851 (10) |
C18—C19 | 1.428 (18) | K2—O52iii | 2.897 (10) |
C19—C20 | 1.402 (19) | K2—O53 | 2.948 (12) |
C19—C23 | 1.382 (18) | K2—W2 | 3.937 (4) |
C20—C21 | 1.358 (18) | K2—W4 | 3.846 (4) |
C21—C22 | 1.353 (19) | K2—O1AAiv | 2.975 (14) |
C22—N4 | 1.312 (16) | O1—W1 | 1.716 (8) |
C23—C24 | 1.433 (18) | O2—W2 | 1.702 (8) |
C23—N4 | 1.367 (15) | O3—W3 | 1.721 (8) |
C24—N3 | 1.343 (16) | O4—W1 | 1.825 (8) |
C25—C26 | 1.465 (18) | O4—W3 | 2.049 (8) |
C25—O43 | 1.272 (15) | O5—W2 | 1.901 (8) |
C25—O44 | 1.252 (14) | O5—W3 | 1.964 (8) |
C27—C28 | 1.526 (19) | O6—W1 | 1.935 (8) |
C27—O45 | 1.232 (15) | O6—W2 | 1.910 (8) |
C27—O46 | 1.267 (15) | O7—W3 | 1.895 (8) |
C28—K1 | 3.453 (17) | O7—W8 | 1.932 (8) |
C29—C30 | 1.373 (19) | O8—W1 | 1.878 (8) |
C29—N5 | 1.301 (16) | O8—W7 | 1.936 (8) |
C30—C31 | 1.356 (19) | O9—W1 | 1.936 (8) |
C31—C32 | 1.393 (19) | O9—W6 | 1.881 (8) |
C32—C33 | 1.414 (19) | O10—W2 | 1.910 (8) |
C32—C40 | 1.391 (19) | O10—W5 | 1.913 (8) |
C33—C34 | 1.37 (2) | O11—W2 | 1.900 (8) |
C34—C35 | 1.41 (2) | O11—W4 | 1.937 (8) |
C35—C36 | 1.377 (19) | O12—Tb1 | 2.334 (9) |
C35—C39 | 1.383 (17) | O12—W3 | 1.757 (9) |
C36—C37 | 1.33 (2) | O13—W1 | 2.417 (8) |
C37—C38 | 1.407 (18) | O13—W2 | 2.331 (8) |
C38—N6 | 1.346 (17) | O13—W3 | 2.362 (8) |
C39—C40 | 1.425 (18) | O14—W4 | 1.717 (8) |
C39—N6 | 1.349 (17) | O15—W5 | 1.688 (8) |
C40—N5 | 1.364 (16) | O16—W6 | 1.693 (9) |
C41—C42 | 1.33 (2) | O17—W7 | 1.706 (8) |
C41—N7 | 1.337 (17) | O18—W8 | 1.732 (8) |
C42—C43 | 1.39 (2) | O19—W4 | 2.026 (8) |
C43—C44 | 1.36 (2) | O19—W5 | 1.828 (8) |
C44—C45 | 1.44 (2) | O20—W5 | 1.950 (8) |
C44—C52 | 1.40 (2) | O20—W6 | 1.907 (8) |
C45—C46 | 1.39 (2) | O21—W6 | 1.897 (8) |
C46—C47 | 1.36 (2) | O21—W7 | 1.917 (8) |
C47—C48 | 1.40 (2) | O22—W7 | 1.854 (8) |
C47—C51 | 1.42 (2) | O22—W8 | 1.997 (8) |
C48—C49 | 1.34 (2) | O23—Tb1 | 2.299 (8) |
C49—C50 | 1.40 (2) | O23—W8 | 1.774 (8) |
C50—N8 | 1.342 (19) | O24—Tb1 | 2.339 (8) |
C51—C52 | 1.39 (2) | O24—W4 | 1.771 (8) |
C51—N8 | 1.354 (18) | O25—W4 | 2.319 (8) |
C52—N7 | 1.373 (17) | O25—W11 | 2.335 (8) |
C53—C54 | 1.48 (3) | O26—W7 | 2.403 (8) |
C53—O48 | 1.266 (19) | O26—W8 | 2.372 (8) |
C53—O49 | 1.289 (19) | O26—W9 | 2.341 (8) |
C55—C56 | 1.522 (18) | O27—W5 | 2.355 (8) |
C55—O50 | 1.266 (15) | O27—W6 | 2.391 (8) |
C55—O51 | 1.239 (15) | O27—W10 | 2.349 (8) |
C56—K2i | 3.391 (15) | O28—W9 | 1.689 (8) |
C57—C58 | 1.513 (17) | O29—W10 | 1.698 (8) |
C57—O41 | 1.269 (14) | O30—W11 | 1.721 (8) |
C57—O42 | 1.241 (14) | O31—W8 | 1.953 (8) |
C57—Tb1ii | 2.861 (12) | O31—W9 | 1.885 (8) |
As1—O13 | 1.679 (8) | O32—W7 | 1.876 (8) |
As1—O25 | 1.657 (8) | O32—W9 | 1.952 (9) |
As1—O26 | 1.669 (8) | O33—W6 | 1.904 (8) |
As1—O27 | 1.670 (8) | O33—W10 | 1.958 (8) |
Cu1—Cu2 | 2.990 (2) | O34—W5 | 1.914 (8) |
Cu1—N1 | 1.998 (11) | O34—W10 | 1.948 (8) |
Cu1—N2 | 1.989 (10) | O35—W4 | 1.938 (8) |
Cu1—O1 | 2.311 (8) | O35—W11 | 1.934 (8) |
Cu1—O43 | 1.928 (10) | O36—Tb1 | 2.350 (8) |
Cu1—O45 | 1.936 (9) | O36—W11 | 1.763 (8) |
Cu2—N3 | 1.981 (10) | O37—W9 | 1.884 (8) |
Cu2—N4 | 2.004 (11) | O37—W11 | 1.942 (8) |
Cu2—O44 | 1.960 (9) | O38—W9 | 1.925 (8) |
Cu2—O46 | 1.947 (9) | O38—W10 | 1.901 (8) |
Cu2—O47 | 2.207 (10) | O39—W10 | 1.829 (8) |
Cu3—Cu4 | 3.021 (2) | O39—W11 | 2.031 (8) |
Cu3—N5 | 1.989 (12) | O40—Tb1 | 2.433 (9) |
Cu3—N6 | 1.992 (11) | O41—Tb1 | 2.403 (8) |
Cu3—O30 | 2.250 (8) | O41—Tb1ii | 2.534 (8) |
Cu3—O48 | 1.945 (11) | O42—Tb1ii | 2.437 (9) |
| | | |
N1—C1—C2 | 122.1 (12) | W1—O8—W7 | 153.6 (4) |
C3—C2—C1 | 119.7 (13) | W1—O9—K1 | 103.6 (3) |
C2—C3—C4 | 119.1 (14) | W6—O9—K1 | 102.7 (3) |
C3—C4—C5 | 122.8 (13) | W6—O9—W1 | 153.3 (5) |
C12—C4—C3 | 117.9 (12) | W2—O10—K1 | 102.7 (3) |
C12—C4—C5 | 119.2 (13) | W2—O10—W5 | 150.2 (5) |
C6—C5—C4 | 119.5 (15) | W5—O10—K1 | 105.4 (4) |
C5—C6—C7 | 121.6 (14) | W2—O11—K2 | 103.5 (3) |
C8—C7—C6 | 124.0 (13) | W2—O11—W4 | 155.6 (5) |
C11—C7—C6 | 118.2 (13) | W4—O11—K2 | 99.0 (3) |
C11—C7—C8 | 117.9 (14) | Tb1—O12—K2 | 94.7 (3) |
C9—C8—C7 | 118.6 (14) | W3—O12—K2 | 107.8 (4) |
C8—C9—C10 | 119.6 (15) | W3—O12—Tb1 | 157.5 (5) |
N2—C10—C9 | 123.7 (14) | As1—O13—W1 | 125.0 (4) |
C7—C11—C12 | 121.7 (13) | As1—O13—W2 | 122.8 (4) |
N2—C11—C7 | 122.0 (12) | As1—O13—W3 | 122.3 (4) |
N2—C11—C12 | 116.3 (11) | W2—O13—W1 | 91.7 (3) |
C4—C12—C11 | 119.8 (12) | W2—O13—W3 | 93.8 (3) |
N1—C12—C4 | 122.7 (12) | W3—O13—W1 | 92.5 (3) |
N1—C12—C11 | 117.4 (12) | W5—O19—W4 | 153.5 (4) |
N3—C13—C14 | 123.9 (13) | W5—O20—K1 | 107.4 (4) |
C15—C14—C13 | 118.1 (14) | W6—O20—K1 | 98.6 (3) |
C14—C15—C16 | 121.2 (14) | W6—O20—W5 | 124.6 (4) |
C15—C16—C17 | 126.7 (12) | W6—O21—W7 | 154.0 (5) |
C24—C16—C15 | 115.4 (12) | W7—O22—W8 | 127.1 (4) |
C24—C16—C17 | 118.0 (13) | W8—O23—Tb1 | 161.2 (5) |
C18—C17—C16 | 120.3 (14) | Tb1—O24—K2 | 96.7 (3) |
C17—C18—C19 | 123.5 (15) | W4—O24—K2 | 105.9 (3) |
C20—C19—C18 | 125.5 (13) | W4—O24—Tb1 | 132.7 (4) |
C23—C19—C18 | 117.6 (13) | As1—O25—W4 | 123.4 (4) |
C23—C19—C20 | 116.9 (12) | As1—O25—W11 | 124.0 (4) |
C21—C20—C19 | 118.5 (14) | W4—O25—W11 | 93.4 (3) |
C22—C21—C20 | 121.3 (15) | As1—O26—W7 | 125.4 (4) |
N4—C22—C21 | 122.3 (13) | As1—O26—W8 | 122.8 (4) |
C19—C23—C24 | 120.4 (11) | As1—O26—W9 | 122.8 (4) |
N4—C23—C19 | 122.9 (12) | W8—O26—W7 | 92.5 (3) |
N4—C23—C24 | 116.7 (11) | W9—O26—W7 | 91.3 (3) |
C16—C24—C23 | 120.2 (12) | W9—O26—W8 | 92.9 (3) |
N3—C24—C16 | 124.4 (12) | As1—O27—W5 | 123.6 (4) |
N3—C24—C23 | 115.3 (11) | As1—O27—W6 | 125.8 (4) |
O43—C25—C26 | 117.7 (12) | As1—O27—W10 | 121.8 (4) |
O44—C25—C26 | 119.0 (12) | W5—O27—W6 | 92.0 (3) |
O44—C25—O43 | 123.3 (12) | W10—O27—W5 | 92.3 (3) |
O45—C27—C28 | 119.2 (12) | W10—O27—W6 | 92.0 (3) |
O45—C27—O46 | 124.9 (12) | W11—O30—Cu3 | 147.5 (4) |
O46—C27—C28 | 115.8 (12) | W9—O31—W8 | 125.8 (4) |
C27—C28—K1 | 83.7 (8) | W7—O32—W9 | 124.8 (5) |
N5—C29—C30 | 123.2 (13) | W6—O33—W10 | 124.0 (4) |
C31—C30—C29 | 118.9 (14) | W5—O34—W10 | 122.8 (4) |
C30—C31—C32 | 121.1 (15) | W11—O35—W4 | 122.0 (4) |
C31—C32—C33 | 125.7 (15) | W11—O36—Tb1 | 131.9 (4) |
C40—C32—C31 | 115.4 (13) | W9—O37—W11 | 156.6 (5) |
C40—C32—C33 | 118.9 (14) | W10—O38—W9 | 149.1 (5) |
C34—C33—C32 | 120.1 (16) | W10—O39—W11 | 153.8 (4) |
C33—C34—C35 | 122.3 (14) | C57—O41—Tb1 | 131.0 (8) |
C36—C35—C34 | 124.9 (13) | C57—O41—Tb1ii | 91.4 (7) |
C36—C35—C39 | 117.5 (13) | Tb1—O41—Tb1ii | 113.0 (3) |
C39—C35—C34 | 117.5 (13) | C57—O42—K2ii | 125.1 (8) |
C37—C36—C35 | 121.0 (14) | C57—O42—Tb1ii | 96.7 (7) |
C36—C37—C38 | 119.4 (14) | Tb1ii—O42—K2ii | 101.4 (3) |
N6—C38—C37 | 121.0 (14) | C25—O43—Cu1 | 123.9 (9) |
C35—C39—C40 | 121.1 (13) | C25—O44—Cu2 | 132.0 (9) |
N6—C39—C35 | 122.9 (13) | C27—O45—Cu1 | 127.2 (9) |
N6—C39—C40 | 116.0 (12) | C27—O45—K1 | 108.8 (8) |
C32—C40—C39 | 120.0 (12) | Cu1—O45—K1 | 123.6 (4) |
N5—C40—C32 | 123.5 (12) | C27—O46—Cu2 | 126.7 (9) |
N5—C40—C39 | 116.4 (12) | C53—O48—Cu3 | 127.9 (11) |
C42—C41—N7 | 123.5 (14) | C53—O49—Cu4 | 128.9 (11) |
C41—C42—C43 | 120.2 (16) | C55—O50—Cu3 | 125.5 (9) |
C44—C43—C42 | 119.3 (16) | C55—O51—Cu4 | 129.4 (9) |
C43—C44—C45 | 125.2 (15) | C55—O51—K2i | 114.5 (8) |
C43—C44—C52 | 117.7 (14) | Cu4—O51—K2i | 109.5 (4) |
C52—C44—C45 | 117.1 (15) | Cu4—O52—K2i | 100.7 (4) |
C46—C45—C44 | 119.5 (17) | C57ii—Tb1—K2 | 60.2 (3) |
C47—C46—C45 | 123.1 (17) | O12—Tb1—C57ii | 74.1 (3) |
C46—C47—C48 | 125.8 (16) | O12—Tb1—K2 | 49.6 (2) |
C46—C47—C51 | 117.6 (16) | O12—Tb1—O24 | 79.5 (3) |
C48—C47—C51 | 116.5 (15) | O12—Tb1—O36 | 127.1 (3) |
C49—C48—C47 | 121.6 (17) | O12—Tb1—O40 | 144.6 (3) |
C48—C49—C50 | 120.0 (18) | O12—Tb1—O41 | 129.5 (3) |
N8—C50—C49 | 120.3 (16) | O12—Tb1—O41ii | 77.2 (3) |
C52—C51—C47 | 120.9 (14) | O12—Tb1—O42ii | 75.4 (3) |
N8—C51—C47 | 120.9 (14) | O23—Tb1—C57ii | 111.8 (3) |
N8—C51—C52 | 118.2 (13) | O23—Tb1—K2 | 121.2 (2) |
C51—C52—C44 | 121.6 (14) | O23—Tb1—O12 | 71.7 (3) |
N7—C52—C44 | 122.7 (14) | O23—Tb1—O24 | 126.2 (3) |
N7—C52—C51 | 115.7 (14) | O23—Tb1—O36 | 83.5 (3) |
O48—C53—C54 | 118.6 (18) | O23—Tb1—O40 | 143.5 (3) |
O48—C53—O49 | 123.1 (17) | O23—Tb1—O41ii | 88.8 (3) |
O49—C53—C54 | 118.1 (18) | O23—Tb1—O41 | 73.1 (3) |
O50—C55—C56 | 117.3 (12) | O23—Tb1—O42ii | 133.4 (3) |
O51—C55—C56 | 117.0 (12) | O24—Tb1—C57ii | 102.3 (3) |
O51—C55—O50 | 125.7 (12) | O24—Tb1—K2 | 47.6 (2) |
C55—C56—K2i | 83.2 (8) | O24—Tb1—O36 | 79.0 (3) |
C58—C57—Tb1ii | 173.1 (9) | O24—Tb1—O40 | 78.1 (3) |
O41—C57—C58 | 119.8 (11) | O24—Tb1—O41 | 151.0 (3) |
O41—C57—Tb1ii | 62.3 (6) | O24—Tb1—O41ii | 127.9 (3) |
O42—C57—C58 | 120.0 (11) | O24—Tb1—O42ii | 77.5 (3) |
O42—C57—O41 | 120.0 (11) | O36—Tb1—C57ii | 158.0 (3) |
O42—C57—Tb1ii | 57.8 (6) | O36—Tb1—K2 | 126.4 (2) |
O25—As1—O13 | 111.4 (4) | O36—Tb1—O40 | 74.5 (3) |
O25—As1—O26 | 111.3 (4) | O36—Tb1—O41ii | 149.5 (3) |
O25—As1—O27 | 111.2 (4) | O36—Tb1—O41 | 82.6 (3) |
O26—As1—O13 | 107.2 (4) | O36—Tb1—O42ii | 143.1 (3) |
O26—As1—O27 | 108.3 (4) | O40—Tb1—C57ii | 84.2 (3) |
O27—As1—O13 | 107.2 (4) | O40—Tb1—K2 | 95.4 (2) |
N1—Cu1—Cu2 | 97.4 (3) | O40—Tb1—O41ii | 95.6 (3) |
N1—Cu1—O1 | 86.2 (4) | O40—Tb1—O42ii | 73.1 (3) |
N2—Cu1—Cu2 | 94.4 (3) | O41ii—Tb1—C57ii | 26.3 (3) |
N2—Cu1—N1 | 82.9 (4) | O41—Tb1—C57ii | 86.9 (3) |
N2—Cu1—O1 | 94.6 (4) | O41—Tb1—K2 | 146.7 (2) |
O1—Cu1—Cu2 | 170.6 (2) | O41ii—Tb1—K2 | 82.55 (19) |
O43—Cu1—Cu2 | 80.7 (3) | O41—Tb1—O40 | 75.4 (3) |
O43—Cu1—N1 | 175.3 (4) | O41—Tb1—O41ii | 67.0 (3) |
O43—Cu1—N2 | 93.0 (4) | O41—Tb1—O42ii | 105.7 (3) |
O43—Cu1—O1 | 96.3 (3) | O42ii—Tb1—C57ii | 25.5 (3) |
O43—Cu1—O45 | 90.6 (4) | O42ii—Tb1—K2 | 41.7 (2) |
O45—Cu1—Cu2 | 77.6 (3) | O42ii—Tb1—O41ii | 51.8 (3) |
O45—Cu1—N1 | 93.2 (4) | O1—W1—K1 | 80.7 (3) |
O45—Cu1—N2 | 170.6 (4) | O1—W1—O4 | 102.9 (4) |
O45—Cu1—O1 | 93.6 (3) | O1—W1—O6 | 99.9 (4) |
N3—Cu2—Cu1 | 97.7 (3) | O1—W1—O8 | 104.2 (4) |
N3—Cu2—N4 | 82.3 (4) | O1—W1—O9 | 102.4 (4) |
N3—Cu2—O47 | 96.6 (4) | O1—W1—O13 | 168.7 (3) |
N4—Cu2—Cu1 | 89.3 (3) | O4—W1—K1 | 136.3 (3) |
N4—Cu2—O47 | 106.6 (4) | O4—W1—O6 | 88.7 (4) |
O44—Cu2—Cu1 | 75.1 (3) | O4—W1—O8 | 92.1 (4) |
O44—Cu2—N3 | 93.0 (4) | O4—W1—O9 | 154.6 (4) |
O44—Cu2—N4 | 163.0 (4) | O4—W1—O13 | 71.8 (3) |
O44—Cu2—O47 | 90.2 (4) | O6—W1—K1 | 48.4 (3) |
O46—Cu2—Cu1 | 77.2 (3) | O6—W1—O9 | 84.6 (3) |
O46—Cu2—N3 | 171.6 (4) | O6—W1—O13 | 70.5 (3) |
O46—Cu2—N4 | 90.8 (4) | O8—W1—K1 | 129.8 (3) |
O46—Cu2—O44 | 92.2 (4) | O8—W1—O6 | 155.1 (3) |
O46—Cu2—O47 | 90.0 (4) | O8—W1—O9 | 84.1 (3) |
O47—Cu2—Cu1 | 159.9 (3) | O8—W1—O13 | 86.1 (3) |
N5—Cu3—Cu4 | 101.8 (3) | O9—W1—K1 | 46.9 (3) |
N5—Cu3—N6 | 82.5 (5) | O9—W1—O13 | 82.9 (3) |
N5—Cu3—O30 | 91.1 (4) | O13—W1—K1 | 96.2 (2) |
N6—Cu3—Cu4 | 84.1 (3) | K2—W2—K1 | 170.20 (11) |
N6—Cu3—O30 | 106.0 (4) | O2—W2—K1 | 86.1 (3) |
O30—Cu3—Cu4 | 164.6 (2) | O2—W2—K2 | 84.1 (3) |
O48—Cu3—Cu4 | 78.3 (3) | O2—W2—O5 | 99.9 (4) |
O48—Cu3—N5 | 174.2 (4) | O2—W2—O6 | 100.4 (4) |
O48—Cu3—N6 | 91.8 (4) | O2—W2—O10 | 102.7 (4) |
O48—Cu3—O30 | 89.6 (4) | O2—W2—O11 | 103.1 (4) |
O50—Cu3—Cu4 | 79.3 (3) | O2—W2—O13 | 168.9 (3) |
O50—Cu3—N5 | 92.5 (4) | O5—W2—K1 | 132.6 (3) |
O50—Cu3—N6 | 161.3 (4) | O5—W2—K2 | 50.4 (2) |
O50—Cu3—O30 | 92.0 (3) | O5—W2—O6 | 87.9 (3) |
O50—Cu3—O48 | 93.2 (4) | O5—W2—O10 | 157.4 (3) |
Cu3—Cu4—K2i | 117.68 (8) | O5—W2—O13 | 71.5 (3) |
N7—Cu4—Cu3 | 87.9 (3) | O6—W2—K1 | 45.0 (3) |
N7—Cu4—K2i | 102.2 (3) | O6—W2—K2 | 137.9 (3) |
N7—Cu4—N8 | 82.1 (5) | O6—W2—O10 | 87.2 (3) |
N7—Cu4—O52 | 103.9 (4) | O6—W2—O13 | 72.9 (3) |
N8—Cu4—Cu3 | 105.7 (3) | O10—W2—K1 | 49.2 (3) |
N8—Cu4—K2i | 136.5 (3) | O10—W2—K2 | 133.0 (3) |
N8—Cu4—O52 | 90.7 (4) | O10—W2—O13 | 85.9 (3) |
O49—Cu4—Cu3 | 77.3 (3) | O11—W2—K1 | 134.1 (3) |
O49—Cu4—K2i | 93.1 (3) | O11—W2—K2 | 48.6 (2) |
O49—Cu4—N7 | 162.4 (4) | O11—W2—O5 | 90.7 (3) |
O49—Cu4—N8 | 92.7 (5) | O11—W2—O6 | 156.4 (3) |
O49—Cu4—O51 | 92.2 (4) | O11—W2—O10 | 85.1 (3) |
O49—Cu4—O52 | 92.9 (4) | O11—W2—O13 | 84.3 (3) |
O51—Cu4—Cu3 | 75.8 (3) | O13—W2—K1 | 94.7 (2) |
O51—Cu4—K2i | 42.8 (3) | O13—W2—K2 | 95.1 (2) |
O51—Cu4—N7 | 93.3 (4) | O3—W3—K2 | 88.0 (3) |
O51—Cu4—N8 | 175.0 (5) | O3—W3—O4 | 98.8 (4) |
O51—Cu4—O52 | 88.7 (4) | O3—W3—O5 | 101.4 (4) |
O52—Cu4—Cu3 | 161.2 (3) | O3—W3—O7 | 103.4 (4) |
O52—Cu4—K2i | 46.0 (3) | O3—W3—O12 | 103.8 (4) |
C28—K1—W1 | 96.5 (3) | O3—W3—O13 | 165.9 (3) |
C28—K1—W2 | 72.6 (3) | O4—W3—K2 | 132.9 (2) |
C28—K1—W5 | 115.0 (3) | O4—W3—O13 | 69.7 (3) |
C28—K1—W6 | 151.3 (3) | O5—W3—K2 | 50.4 (2) |
O6—K1—C28 | 72.8 (3) | O5—W3—O4 | 82.7 (3) |
O6—K1—O10 | 52.1 (2) | O5—W3—O13 | 69.9 (3) |
O6—K1—O20 | 89.0 (3) | O7—W3—K2 | 140.4 (3) |
O6—K1—O45 | 60.0 (3) | O7—W3—O4 | 83.4 (3) |
O6—K1—W1 | 29.61 (17) | O7—W3—O5 | 153.2 (3) |
O6—K1—W2 | 27.48 (17) | O7—W3—O13 | 83.8 (3) |
O6—K1—W5 | 76.3 (2) | O12—W3—K2 | 47.2 (3) |
O6—K1—W6 | 79.0 (2) | O12—W3—O4 | 157.3 (4) |
O9—K1—C28 | 125.1 (4) | O12—W3—O5 | 90.8 (4) |
O9—K1—O6 | 53.3 (3) | O12—W3—O7 | 93.2 (4) |
O9—K1—O10 | 63.6 (3) | O12—W3—O13 | 87.7 (3) |
O9—K1—O20 | 54.0 (2) | O13—W3—K2 | 94.2 (2) |
O9—K1—O45 | 95.6 (3) | O11—W4—K2 | 51.2 (3) |
O9—K1—W1 | 29.43 (17) | O11—W4—O19 | 81.3 (3) |
O9—K1—W2 | 64.3 (2) | O11—W4—O25 | 85.3 (3) |
O9—K1—W5 | 64.7 (2) | O11—W4—O35 | 154.6 (3) |
O9—K1—W6 | 29.14 (17) | O14—W4—K2 | 88.7 (3) |
O10—K1—C28 | 92.7 (4) | O14—W4—O11 | 102.7 (4) |
O10—K1—W1 | 66.57 (19) | O14—W4—O19 | 96.6 (4) |
O10—K1—W2 | 28.17 (16) | O14—W4—O24 | 102.0 (4) |
O10—K1—W5 | 27.31 (16) | O14—W4—O25 | 172.0 (3) |
O10—K1—W6 | 65.59 (19) | O14—W4—O35 | 99.8 (4) |
O20—K1—C28 | 142.6 (4) | O19—W4—K2 | 132.0 (2) |
O20—K1—O10 | 51.5 (2) | O19—W4—O25 | 83.2 (3) |
O20—K1—O45 | 147.2 (3) | O24—W4—K2 | 47.8 (3) |
O20—K1—W1 | 80.0 (2) | O24—W4—O11 | 93.0 (3) |
O20—K1—W2 | 76.4 (2) | O24—W4—O19 | 161.4 (3) |
O20—K1—W5 | 27.57 (17) | O24—W4—O25 | 78.6 (3) |
O20—K1—W6 | 30.02 (16) | O24—W4—O35 | 93.7 (4) |
O45—K1—C28 | 42.5 (3) | O25—W4—K2 | 97.5 (2) |
O45—K1—O10 | 107.4 (3) | O35—W4—K2 | 141.5 (3) |
O45—K1—W1 | 67.7 (2) | O35—W4—O19 | 84.6 (3) |
O45—K1—W2 | 79.3 (2) | O35—W4—O25 | 72.1 (3) |
O45—K1—W5 | 134.5 (3) | O10—W5—K1 | 47.3 (3) |
O45—K1—W6 | 123.8 (2) | O10—W5—O20 | 85.6 (3) |
W1—K1—W2 | 51.93 (9) | O10—W5—O27 | 83.5 (3) |
W1—K1—W5 | 81.01 (13) | O10—W5—O34 | 156.0 (3) |
W2—K1—W5 | 55.25 (9) | O15—W5—K1 | 87.0 (3) |
W6—K1—W1 | 58.52 (9) | O15—W5—O10 | 103.0 (4) |
W6—K1—W2 | 80.16 (13) | O15—W5—O19 | 104.1 (4) |
W6—K1—W5 | 51.90 (8) | O15—W5—O20 | 100.7 (4) |
O2AA—K1—C28 | 115.0 (6) | O15—W5—O27 | 169.8 (4) |
O2AA—K1—O6 | 103.0 (5) | O15—W5—O34 | 100.4 (4) |
O2AA—K1—O9 | 73.0 (5) | O19—W5—K1 | 134.7 (3) |
O2AA—K1—O10 | 136.5 (6) | O19—W5—O10 | 87.5 (4) |
O2AA—K1—O20 | 100.6 (5) | O19—W5—O20 | 155.2 (3) |
O2AA—K1—O45 | 78.1 (5) | O19—W5—O27 | 83.8 (3) |
O2AA—K1—W1 | 77.1 (5) | O19—W5—O34 | 91.9 (4) |
O2AA—K1—W2 | 128.9 (5) | O20—W5—K1 | 45.0 (3) |
O2AA—K1—W5 | 127.0 (5) | O20—W5—O27 | 71.8 (3) |
O2AA—K1—W6 | 75.6 (5) | O27—W5—K1 | 91.9 (2) |
C56iii—K2—W2 | 72.9 (3) | O34—W5—K1 | 129.8 (3) |
C56iii—K2—W4 | 120.0 (3) | O34—W5—O20 | 85.0 (3) |
O5—K2—C56iii | 71.4 (3) | O34—W5—O27 | 72.6 (3) |
O5—K2—W2 | 28.26 (15) | O9—W6—K1 | 48.2 (3) |
O5—K2—W4 | 78.50 (17) | O9—W6—O20 | 89.1 (3) |
O11—K2—C56iii | 94.5 (3) | O9—W6—O21 | 85.0 (3) |
O11—K2—O5 | 52.4 (2) | O9—W6—O27 | 83.8 (3) |
O11—K2—O12 | 65.2 (2) | O9—W6—O33 | 155.1 (4) |
O11—K2—W2 | 27.99 (15) | O16—W6—K1 | 81.8 (3) |
O11—K2—W4 | 29.83 (15) | O16—W6—O9 | 102.0 (4) |
O12—K2—C56iii | 120.2 (3) | O16—W6—O20 | 101.7 (4) |
O12—K2—O5 | 51.2 (2) | O16—W6—O21 | 103.1 (4) |
O12—K2—W2 | 64.64 (18) | O16—W6—O27 | 171.2 (3) |
O12—K2—W4 | 67.68 (17) | O16—W6—O33 | 102.7 (4) |
O24—K2—C56iii | 146.3 (3) | O20—W6—K1 | 51.4 (3) |
O24—K2—O5 | 91.8 (2) | O20—W6—O27 | 71.6 (3) |
O24—K2—O11 | 53.3 (2) | O21—W6—K1 | 132.2 (3) |
O24—K2—O12 | 59.7 (2) | O21—W6—O20 | 155.1 (4) |
O24—K2—W2 | 78.71 (19) | O21—W6—O27 | 83.7 (3) |
O24—K2—W4 | 26.29 (16) | O21—W6—O33 | 86.8 (3) |
O24—K2—O1AAiv | 124.8 (3) | O27—W6—K1 | 97.7 (2) |
O42ii—K2—C56iii | 149.4 (3) | O33—W6—K1 | 139.2 (3) |
O42ii—K2—O5 | 110.3 (3) | O33—W6—O20 | 88.5 (3) |
O42ii—K2—O11 | 110.8 (3) | O33—W6—O27 | 71.9 (3) |
O42ii—K2—O12 | 60.7 (3) | O8—W7—O26 | 85.3 (3) |
O42ii—K2—O24 | 63.5 (3) | O17—W7—O8 | 103.2 (4) |
O42ii—K2—O51iii | 154.5 (3) | O17—W7—O21 | 103.0 (4) |
O42ii—K2—O52iii | 96.5 (3) | O17—W7—O22 | 102.4 (4) |
O42ii—K2—O53 | 87.3 (3) | O17—W7—O26 | 169.3 (3) |
O42ii—K2—W2 | 123.7 (2) | O17—W7—O32 | 100.3 (4) |
O42ii—K2—W4 | 89.5 (2) | O21—W7—O8 | 83.2 (3) |
O42ii—K2—O1AAiv | 90.2 (3) | O21—W7—O26 | 84.3 (3) |
O51iii—K2—C56iii | 43.3 (3) | O22—W7—O8 | 88.8 (3) |
O51iii—K2—O5 | 94.7 (3) | O22—W7—O21 | 154.4 (3) |
O51iii—K2—O11 | 80.5 (3) | O22—W7—O26 | 70.9 (3) |
O51iii—K2—O12 | 141.7 (3) | O22—W7—O32 | 89.4 (4) |
O51iii—K2—O24 | 112.8 (3) | O32—W7—O8 | 156.3 (3) |
O51iii—K2—O52iii | 61.1 (3) | O32—W7—O21 | 88.4 (3) |
O51iii—K2—O53 | 106.1 (3) | O32—W7—O26 | 71.7 (3) |
O51iii—K2—W2 | 77.1 (2) | O7—W8—O22 | 84.7 (3) |
O51iii—K2—W4 | 91.2 (2) | O7—W8—O26 | 83.7 (3) |
O51iii—K2—O1AAiv | 71.1 (3) | O7—W8—O31 | 153.2 (3) |
O52iii—K2—C56iii | 103.1 (3) | O18—W8—O7 | 103.5 (4) |
O52iii—K2—O5 | 134.5 (3) | O18—W8—O22 | 99.2 (4) |
O52iii—K2—O11 | 84.3 (3) | O18—W8—O23 | 104.6 (4) |
O52iii—K2—O12 | 127.4 (3) | O18—W8—O26 | 166.3 (3) |
O52iii—K2—O24 | 67.7 (3) | O18—W8—O31 | 101.9 (4) |
O52iii—K2—O53 | 149.7 (4) | O22—W8—O26 | 69.5 (3) |
O52iii—K2—W2 | 106.2 (2) | O23—W8—O7 | 90.5 (4) |
O52iii—K2—W4 | 65.3 (2) | O23—W8—O22 | 156.2 (3) |
O52iii—K2—O1AAiv | 68.6 (3) | O23—W8—O26 | 86.8 (3) |
O53—K2—C56iii | 64.1 (3) | O23—W8—O31 | 91.4 (4) |
O53—K2—O5 | 70.1 (3) | O31—W8—O22 | 82.9 (3) |
O53—K2—O11 | 122.4 (3) | O31—W8—O26 | 69.7 (3) |
O53—K2—O12 | 80.5 (3) | O28—W9—O26 | 169.1 (3) |
O53—K2—O24 | 138.2 (3) | O28—W9—O31 | 100.6 (4) |
O53—K2—W2 | 96.2 (3) | O28—W9—O32 | 100.6 (4) |
O53—K2—W4 | 145.0 (3) | O28—W9—O37 | 103.7 (4) |
O53—K2—O1AAiv | 81.4 (4) | O28—W9—O38 | 102.3 (4) |
W4—K2—W2 | 57.59 (6) | O31—W9—O26 | 71.5 (3) |
O1AAiv—K2—C56iii | 75.7 (4) | O31—W9—O32 | 86.6 (4) |
O1AAiv—K2—O5 | 143.4 (3) | O31—W9—O38 | 156.8 (3) |
O1AAiv—K2—O11 | 147.6 (3) | O32—W9—O26 | 72.0 (3) |
O1AAiv—K2—O12 | 146.2 (3) | O37—W9—O26 | 84.5 (3) |
O1AAiv—K2—W2 | 146.0 (3) | O37—W9—O31 | 93.3 (4) |
O1AAiv—K2—W4 | 133.5 (3) | O37—W9—O32 | 155.3 (3) |
C1—N1—C12 | 118.4 (11) | O37—W9—O38 | 85.4 (3) |
C1—N1—Cu1 | 130.1 (9) | O38—W9—O26 | 85.3 (3) |
C12—N1—Cu1 | 111.5 (9) | O38—W9—O32 | 85.1 (3) |
C10—N2—C11 | 118.2 (11) | O29—W10—O27 | 167.9 (4) |
C10—N2—Cu1 | 130.1 (9) | O29—W10—O33 | 99.7 (4) |
C11—N2—Cu1 | 111.7 (8) | O29—W10—O34 | 98.7 (4) |
C13—N3—C24 | 117.0 (11) | O29—W10—O38 | 102.7 (4) |
C13—N3—Cu2 | 129.4 (9) | O29—W10—O39 | 105.1 (4) |
C24—N3—Cu2 | 113.3 (9) | O33—W10—O27 | 72.0 (3) |
C22—N4—C23 | 117.9 (11) | O34—W10—O27 | 72.2 (3) |
C22—N4—Cu2 | 130.7 (9) | O34—W10—O33 | 84.9 (3) |
C23—N4—Cu2 | 110.9 (8) | O38—W10—O27 | 86.2 (3) |
C29—N5—C40 | 117.9 (12) | O38—W10—O33 | 87.9 (3) |
C29—N5—Cu3 | 130.0 (9) | O38—W10—O34 | 158.3 (3) |
C40—N5—Cu3 | 112.1 (9) | O39—W10—O27 | 83.3 (3) |
C38—N6—C39 | 118.0 (12) | O39—W10—O33 | 155.2 (3) |
C38—N6—Cu3 | 129.1 (10) | O39—W10—O34 | 90.1 (3) |
C39—N6—Cu3 | 112.9 (9) | O39—W10—O38 | 87.9 (4) |
C41—N7—C52 | 116.6 (12) | O30—W11—O25 | 172.4 (3) |
C41—N7—Cu4 | 130.6 (9) | O30—W11—O35 | 100.7 (4) |
C52—N7—Cu4 | 112.8 (9) | O30—W11—O36 | 102.2 (4) |
C50—N8—C51 | 120.7 (13) | O30—W11—O37 | 103.6 (4) |
C50—N8—Cu4 | 128.2 (10) | O30—W11—O39 | 97.0 (4) |
C51—N8—Cu4 | 111.1 (10) | O35—W11—O25 | 71.8 (3) |
W1—O1—Cu1 | 134.1 (4) | O35—W11—O37 | 153.3 (3) |
W1—O4—W3 | 126.0 (4) | O35—W11—O39 | 84.9 (3) |
W2—O5—K2 | 101.3 (3) | O36—W11—O25 | 79.4 (3) |
W2—O5—W3 | 124.8 (4) | O36—W11—O35 | 93.3 (4) |
W3—O5—K2 | 100.4 (3) | O36—W11—O37 | 92.4 (4) |
W1—O6—K1 | 102.0 (4) | O36—W11—O39 | 160.7 (3) |
W2—O6—K1 | 107.5 (3) | O37—W11—O25 | 83.6 (3) |
W2—O6—W1 | 124.8 (4) | O37—W11—O39 | 81.2 (3) |
W3—O7—W8 | 144.4 (4) | O39—W11—O25 | 81.7 (3) |
Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, −y+3/2, −z+1/2; (iii) x, y+1, z; (iv) −x+1/2, −y+5/2, −z+1/2. |
Crystal data top
K2{[Cu2(H2O)(C12H8N2)2(C2H3O2)2]4[Dy2(H2O)2(C2H3O2)2
(AsW11O39)2]}·24H2O | F(000) = 16064 |
Mr = 8860.08 | Dx = 2.992 Mg m−3 |
Monoclinic, I2/a | Mo Kα radiation, λ = 0.71073 Å |
a = 30.4810 (6) Å | Cell parameters from 28283 reflections |
b = 14.1040 (3) Å | θ = 2.9–28.9° |
c = 48.1783 (8) Å | µ = 14.88 mm−1 |
β = 108.247 (2)° | T = 134 K |
V = 19670.5 (7) Å3 | Block, blue |
Z = 4 | 0.09 × 0.07 × 0.01 mm |
Data collection top
Agulent Xcalibur Sapphire3 diffractometer | 19347 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 15998 reflections with I > 2σ(I) |
Detector resolution: 15.9853 pixels mm-1 | Rint = 0.078 |
ω scans | θmax = 26.0°, θmin = 2.9° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013) | h = −37→37 |
Tmin = 0.510, Tmax = 1.000 | k = −17→17 |
130351 measured reflections | l = −59→59 |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.046 | w = 1/[σ2(Fo2) + (0.0216P)2 + 930.7491P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.096 | (Δ/σ)max = 0.001 |
S = 1.07 | Δρmax = 2.59 e Å−3 |
19347 reflections | Δρmin = −1.52 e Å−3 |
687 parameters | Extinction correction: SHELXL2017 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0000065 (6) |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.2861 (4) | 0.6133 (9) | 0.1081 (3) | 0.021 (3)* | |
H1 | 0.264444 | 0.608536 | 0.117970 | 0.026* | |
C2 | 0.2707 (5) | 0.6252 (10) | 0.0781 (3) | 0.024 (3)* | |
H2 | 0.239180 | 0.626838 | 0.068305 | 0.029* | |
C3 | 0.3006 (5) | 0.6345 (10) | 0.0630 (3) | 0.030 (3)* | |
H3 | 0.290155 | 0.643652 | 0.042866 | 0.036* | |
C4 | 0.3488 (5) | 0.6299 (10) | 0.0784 (3) | 0.027 (3)* | |
C5 | 0.3843 (5) | 0.6405 (11) | 0.0653 (3) | 0.032 (3)* | |
H5 | 0.376130 | 0.646590 | 0.045085 | 0.039* | |
C6 | 0.4294 (5) | 0.6420 (11) | 0.0811 (3) | 0.035 (4)* | |
H6 | 0.451688 | 0.651014 | 0.071873 | 0.042* | |
C7 | 0.4430 (4) | 0.6297 (10) | 0.1121 (3) | 0.025 (3)* | |
C8 | 0.4891 (5) | 0.6346 (10) | 0.1307 (3) | 0.027 (3)* | |
H8 | 0.512890 | 0.645728 | 0.122801 | 0.032* | |
C9 | 0.4987 (5) | 0.6231 (11) | 0.1598 (3) | 0.032 (3)* | |
H9 | 0.529045 | 0.627052 | 0.172092 | 0.039* | |
C10 | 0.4624 (4) | 0.6052 (10) | 0.1713 (3) | 0.024 (3)* | |
H10 | 0.469263 | 0.593888 | 0.191240 | 0.029* | |
C11 | 0.4089 (4) | 0.6182 (9) | 0.1251 (3) | 0.019 (3)* | |
C12 | 0.3615 (4) | 0.6168 (9) | 0.1086 (3) | 0.020 (3)* | |
C13 | 0.3323 (5) | 0.8397 (10) | 0.1248 (3) | 0.030 (3)* | |
H13 | 0.304631 | 0.828925 | 0.128579 | 0.036* | |
C14 | 0.3312 (5) | 0.8653 (11) | 0.0973 (3) | 0.038 (4)* | |
H14 | 0.303228 | 0.870862 | 0.082452 | 0.046* | |
C15 | 0.3734 (5) | 0.8831 (12) | 0.0919 (4) | 0.042 (4)* | |
H15 | 0.373261 | 0.899269 | 0.073163 | 0.051* | |
C16 | 0.4145 (5) | 0.8768 (11) | 0.1141 (3) | 0.037 (4)* | |
C17 | 0.4598 (6) | 0.8955 (13) | 0.1113 (4) | 0.052 (5)* | |
H17 | 0.462941 | 0.910191 | 0.093145 | 0.062* | |
C18 | 0.4971 (7) | 0.8914 (14) | 0.1352 (4) | 0.058 (5)* | |
H18 | 0.525806 | 0.905853 | 0.133289 | 0.069* | |
C19 | 0.4952 (5) | 0.8668 (12) | 0.1625 (3) | 0.041 (4)* | |
C20 | 0.5336 (6) | 0.8569 (13) | 0.1880 (4) | 0.048 (4)* | |
H20 | 0.563094 | 0.869691 | 0.187075 | 0.058* | |
C21 | 0.5285 (6) | 0.8297 (13) | 0.2132 (4) | 0.048 (4)* | |
H21 | 0.554154 | 0.824936 | 0.229846 | 0.058* | |
C22 | 0.4846 (5) | 0.8084 (12) | 0.2149 (4) | 0.041 (4)* | |
H22 | 0.481289 | 0.789590 | 0.232620 | 0.050* | |
C23 | 0.4527 (5) | 0.8439 (10) | 0.1653 (3) | 0.029 (3)* | |
C24 | 0.4119 (5) | 0.8510 (11) | 0.1414 (3) | 0.030 (3)* | |
C25 | 0.1014 (4) | −0.1986 (8) | 0.1276 (2) | 0.013 (2)* | |
H25 | 0.124303 | −0.207546 | 0.118877 | 0.016* | |
C26 | 0.1133 (4) | −0.2041 (9) | 0.1579 (3) | 0.019 (3)* | |
H26 | 0.143657 | −0.217538 | 0.168964 | 0.023* | |
C27 | 0.0813 (4) | −0.1903 (9) | 0.1713 (3) | 0.022 (3)* | |
H27 | 0.089053 | −0.194198 | 0.191570 | 0.026* | |
C28 | 0.0355 (4) | −0.1696 (9) | 0.1541 (3) | 0.021 (3)* | |
C29 | −0.0023 (5) | −0.1559 (11) | 0.1664 (3) | 0.033 (3)* | |
H29 | 0.003702 | −0.157832 | 0.186536 | 0.039* | |
C30 | −0.0458 (5) | −0.1406 (11) | 0.1487 (3) | 0.036 (4)* | |
H30 | −0.069382 | −0.131632 | 0.156870 | 0.044* | |
C31 | −0.0561 (5) | −0.1378 (10) | 0.1173 (3) | 0.027 (3)* | |
C32 | −0.1009 (5) | −0.1241 (12) | 0.0973 (3) | 0.040 (4)* | |
H32 | −0.126209 | −0.116444 | 0.103972 | 0.048* | |
C33 | −0.1067 (5) | −0.1221 (10) | 0.0680 (3) | 0.030 (3)* | |
H33 | −0.135918 | −0.113403 | 0.054602 | 0.037* | |
C34 | −0.0692 (4) | −0.1330 (9) | 0.0584 (3) | 0.022 (3)* | |
H34 | −0.073919 | −0.131352 | 0.038324 | 0.026* | |
C35 | −0.0207 (4) | −0.1498 (9) | 0.1057 (3) | 0.019 (3)* | |
C36 | 0.0251 (4) | −0.1674 (9) | 0.1241 (3) | 0.019 (3)* | |
C37 | 0.0591 (5) | −0.4130 (10) | 0.1163 (3) | 0.024 (3)* | |
H37 | 0.087412 | −0.420951 | 0.113106 | 0.029* | |
C38 | 0.0578 (5) | −0.4181 (10) | 0.1451 (3) | 0.025 (3)* | |
H38 | 0.084624 | −0.430131 | 0.160451 | 0.030* | |
C39 | 0.0176 (5) | −0.4056 (10) | 0.1504 (3) | 0.031 (3)* | |
H39 | 0.016736 | −0.405687 | 0.169562 | 0.038* | |
C40 | −0.0239 (4) | −0.3922 (9) | 0.1266 (3) | 0.021 (3)* | |
C41 | −0.0694 (5) | −0.3826 (10) | 0.1291 (3) | 0.027 (3)* | |
H41 | −0.072766 | −0.383052 | 0.147648 | 0.033* | |
C42 | −0.1071 (5) | −0.3729 (10) | 0.1058 (3) | 0.025 (3)* | |
H42 | −0.136009 | −0.367377 | 0.108336 | 0.030* | |
C43 | −0.1033 (4) | −0.3709 (9) | 0.0766 (3) | 0.019 (3)* | |
C44 | −0.1402 (5) | −0.3621 (10) | 0.0503 (3) | 0.029 (3)* | |
H44 | −0.170416 | −0.356892 | 0.050657 | 0.035* | |
C45 | −0.1308 (5) | −0.3612 (10) | 0.0245 (3) | 0.029 (3)* | |
H45 | −0.154921 | −0.358619 | 0.007024 | 0.035* | |
C46 | −0.0862 (4) | −0.3640 (9) | 0.0243 (3) | 0.019 (3)* | |
H46 | −0.080695 | −0.359367 | 0.006375 | 0.023* | |
C47 | −0.0590 (4) | −0.3760 (9) | 0.0739 (3) | 0.020 (3)* | |
C48 | −0.0190 (4) | −0.3889 (9) | 0.0990 (3) | 0.018 (3)* | |
C49 | 0.2913 (4) | 0.6975 (10) | 0.1791 (3) | 0.022 (3)* | |
C50 | 0.2441 (4) | 0.7087 (10) | 0.1817 (3) | 0.025 (3)* | |
H50A | 0.246420 | 0.716965 | 0.201904 | 0.038* | |
H50B | 0.226146 | 0.653161 | 0.174192 | 0.038* | |
H50C | 0.229473 | 0.763222 | 0.170767 | 0.038* | |
C51 | 0.4053 (5) | 0.6283 (11) | 0.2279 (3) | 0.034 (3)* | |
C52 | 0.4276 (8) | 0.5929 (19) | 0.2578 (5) | 0.095 (8)* | |
H52A | 0.410649 | 0.539462 | 0.261434 | 0.143* | |
H52B | 0.428002 | 0.642181 | 0.271641 | 0.143* | |
H52C | 0.458726 | 0.573901 | 0.259883 | 0.143* | |
C53 | 0.1056 (4) | −0.2823 (9) | 0.0624 (3) | 0.019 (3)* | |
C54 | 0.1562 (5) | −0.2940 (12) | 0.0658 (3) | 0.038 (4)* | |
H54A | 0.159760 | −0.310650 | 0.047318 | 0.058* | |
H54B | 0.169048 | −0.343325 | 0.079755 | 0.058* | |
H54C | 0.172141 | −0.235586 | 0.072587 | 0.058* | |
C55 | 0.0011 (4) | −0.2179 (9) | 0.0078 (2) | 0.014 (2)* | |
C56 | −0.0073 (5) | −0.1908 (11) | −0.0234 (3) | 0.031 (3)* | |
H56A | −0.036857 | −0.214606 | −0.035019 | 0.046* | |
H56B | 0.016432 | −0.217422 | −0.030196 | 0.046* | |
H56C | −0.006962 | −0.123001 | −0.024974 | 0.046* | |
C100 | 0.2489 (5) | 0.4865 (11) | 0.2196 (3) | 0.031 (3)* | |
C101 | 0.2412 (4) | 0.4144 (8) | 0.2408 (2) | 0.013 (2)* | |
As1 | 0.20409 (4) | 0.20373 (8) | 0.12530 (2) | 0.0075 (2) | |
Cu1 | 0.36140 (5) | 0.58863 (11) | 0.16585 (3) | 0.0206 (3) | |
Cu2 | 0.38088 (5) | 0.79021 (12) | 0.18770 (4) | 0.0247 (4) | |
Cu3 | 0.03251 (5) | −0.16388 (11) | 0.06751 (3) | 0.0169 (3) | |
Cu4 | 0.01625 (5) | −0.36940 (11) | 0.05198 (3) | 0.0169 (3) | |
Dy1 | 0.27051 (2) | 0.20937 (4) | 0.21491 (2) | 0.01169 (12) | |
N1 | 0.3308 (3) | 0.6085 (7) | 0.1233 (2) | 0.018 (2)* | |
N2 | 0.4191 (4) | 0.6040 (8) | 0.1546 (2) | 0.023 (2)* | |
N3 | 0.3718 (4) | 0.8295 (8) | 0.1464 (2) | 0.024 (2)* | |
N4 | 0.4477 (4) | 0.8146 (9) | 0.1915 (2) | 0.031 (3)* | |
N5 | 0.0583 (3) | −0.1809 (7) | 0.1107 (2) | 0.015 (2)* | |
N6 | −0.0261 (3) | −0.1459 (7) | 0.0761 (2) | 0.018 (2)* | |
N7 | 0.0224 (3) | −0.3974 (8) | 0.0937 (2) | 0.019 (2)* | |
N8 | −0.0506 (3) | −0.3729 (7) | 0.0480 (2) | 0.014 (2)* | |
O1 | 0.0538 (3) | −0.0064 (6) | 0.07571 (16) | 0.0143 (17)* | |
O2 | 0.1114 (3) | 0.1915 (6) | 0.01235 (18) | 0.0206 (19)* | |
O3 | 0.0364 (3) | 0.3473 (6) | 0.07654 (16) | 0.0139 (17)* | |
O4 | 0.1171 (3) | 0.2807 (6) | 0.06578 (17) | 0.0157 (18)* | |
O5 | 0.1273 (3) | 0.0992 (6) | 0.06587 (17) | 0.0181 (18)* | |
O6 | 0.0847 (3) | 0.1770 (6) | 0.09836 (16) | 0.0144 (17)* | |
O7 | 0.0900 (3) | 0.3221 (6) | 0.13440 (16) | 0.0153 (18)* | |
O8 | 0.1223 (3) | 0.4297 (6) | 0.10022 (16) | 0.0127 (17)* | |
O9 | 0.1859 (3) | 0.3052 (6) | 0.04467 (16) | 0.0136 (17)* | |
O10 | 0.1969 (3) | 0.1176 (6) | 0.04388 (17) | 0.0156 (18)* | |
O11 | 0.1480 (3) | −0.0499 (6) | 0.09868 (16) | 0.0149 (17)* | |
O12 | 0.1066 (3) | 0.0241 (6) | 0.13418 (17) | 0.0153 (18)* | |
O13 | 0.1193 (3) | 0.3449 (6) | 0.19623 (18) | 0.0202 (19)* | |
O14 | 0.1620 (3) | 0.4345 (6) | 0.15760 (16) | 0.0141 (17)* | |
O15 | 0.1878 (3) | 0.5710 (6) | 0.12469 (17) | 0.0177 (18)* | |
O16 | 0.2027 (3) | 0.4149 (6) | 0.09209 (17) | 0.0159 (18)* | |
O17 | 0.2628 (3) | 0.4254 (6) | 0.05791 (17) | 0.0178 (18)* | |
O18 | 0.2689 (3) | 0.2294 (6) | 0.06484 (17) | 0.0167 (18)* | |
O19 | 0.2861 (3) | 0.0394 (6) | 0.05724 (17) | 0.0198 (19)* | |
O20 | 0.2258 (3) | 0.0082 (6) | 0.09065 (17) | 0.0161 (18)* | |
O21 | 0.2263 (3) | −0.1621 (6) | 0.12146 (17) | 0.0186 (18)* | |
O23 | 0.1895 (3) | −0.0528 (6) | 0.15637 (16) | 0.0151 (17)* | |
O24 | 0.1407 (3) | 0.0002 (6) | 0.19573 (17) | 0.0198 (19)* | |
O25 | 0.1329 (3) | 0.1775 (6) | 0.16695 (16) | 0.0144 (17)* | |
O26 | 0.1784 (2) | 0.1009 (5) | 0.12771 (16) | 0.0109 (16)* | |
O27 | 0.1682 (2) | 0.2900 (5) | 0.12849 (15) | 0.0084 (16)* | |
O28 | 0.2093 (2) | 0.2093 (6) | 0.09166 (16) | 0.0116 (16)* | |
O29 | 0.2551 (2) | 0.2123 (5) | 0.15115 (15) | 0.0106 (16)* | |
O30 | 0.2455 (3) | 0.4154 (6) | 0.14769 (16) | 0.0141 (17)* | |
O31 | 0.2831 (3) | 0.3375 (6) | 0.11286 (16) | 0.0139 (17)* | |
O32 | 0.2960 (3) | 0.1177 (6) | 0.11251 (16) | 0.0141 (17)* | |
O33 | 0.2672 (3) | 0.0099 (6) | 0.14677 (16) | 0.0141 (17)* | |
O34 | 0.2155 (3) | 0.0993 (6) | 0.19070 (17) | 0.0162 (18)* | |
O35 | 0.2032 (3) | 0.2883 (6) | 0.19130 (16) | 0.0149 (17)* | |
O36 | 0.3643 (3) | 0.0417 (6) | 0.16085 (17) | 0.0169 (18)* | |
O37 | 0.3142 (3) | 0.1154 (6) | 0.19315 (16) | 0.0142 (17)* | |
O38 | 0.3043 (3) | 0.3260 (6) | 0.19358 (16) | 0.0125 (17)* | |
O39 | 0.3438 (3) | 0.4338 (6) | 0.16085 (16) | 0.0144 (17)* | |
O40 | 0.3399 (3) | 0.2334 (6) | 0.15648 (16) | 0.0137 (17)* | |
O41 | 0.3474 (3) | 0.2298 (6) | 0.24808 (18) | 0.024 (2)* | |
O42 | 0.2647 (3) | 0.3386 (6) | 0.24641 (16) | 0.0139 (17)* | |
O43 | 0.3970 (3) | 0.5680 (7) | 0.2063 (2) | 0.030 (2)* | |
O44 | 0.3968 (3) | 0.7162 (7) | 0.2240 (2) | 0.033 (2)* | |
O45 | 0.3147 (3) | 0.7743 (7) | 0.18144 (19) | 0.027 (2)* | |
O46 | 0.3060 (3) | 0.6162 (7) | 0.17543 (19) | 0.027 (2)* | |
O47 | 0.3779 (3) | 0.9240 (7) | 0.2106 (2) | 0.035 (2)* | |
O48 | 0.0896 (3) | −0.2004 (7) | 0.06091 (19) | 0.025 (2)* | |
O49 | 0.0833 (3) | −0.3576 (7) | 0.06140 (19) | 0.026 (2)* | |
O50 | 0.0030 (3) | −0.1518 (7) | 0.02596 (19) | 0.027 (2)* | |
O51 | 0.0056 (3) | −0.3040 (6) | 0.01412 (17) | 0.0186 (18)* | |
O52 | 0.0181 (4) | −0.5074 (8) | 0.0309 (2) | 0.045 (3)* | |
O53 | 0.4130 (5) | 0.2325 (11) | 0.2125 (3) | 0.074 (4)* | |
O54 | 0.4540 (5) | 0.9633 (12) | 0.2615 (3) | 0.094 (5)* | |
O55 | 0.250000 | 0.2835 (14) | 0.000000 | 0.066 (5)* | |
O57 | 0.1768 (5) | 0.5881 (11) | 0.0094 (3) | 0.074 (4)* | |
O58 | 0.1652 (5) | 0.6986 (10) | 0.2457 (3) | 0.068 (4)* | |
O59 | 0.2119 (3) | 0.4299 (6) | 0.25372 (17) | 0.0159 (18)* | |
O60 | 0.0596 (7) | −0.0091 (15) | 0.0053 (4) | 0.123 (7)* | |
O61 | 0.250000 | 0.4928 (11) | 0.000000 | 0.043 (4)* | |
O62 | 0.2042 (4) | 0.8556 (9) | 0.2249 (3) | 0.053 (3)* | |
O63 | 0.4564 (4) | 0.4024 (9) | 0.2098 (3) | 0.054 (3)* | |
O65 | 0.3664 (5) | 0.4159 (11) | 0.2510 (3) | 0.080 (4)* | |
O66 | 0.1161 (5) | −0.4511 (12) | 0.2147 (3) | 0.088 (5)* | |
O67 | −0.1208 (3) | −0.4830 (8) | −0.0375 (2) | 0.041 (3)* | |
W1 | 0.10368 (2) | 0.05051 (4) | 0.09590 (2) | 0.01226 (10) | |
W2 | 0.14823 (2) | 0.19886 (4) | 0.04672 (2) | 0.01217 (10) | |
W3 | 0.09080 (2) | 0.31268 (3) | 0.09597 (2) | 0.01154 (10) | |
W4 | 0.14515 (2) | 0.31124 (4) | 0.17055 (2) | 0.01164 (10) | |
W5 | 0.18496 (2) | 0.45132 (3) | 0.12565 (2) | 0.01133 (10) | |
W6 | 0.24148 (2) | 0.34254 (3) | 0.07595 (2) | 0.01194 (10) | |
W7 | 0.25625 (2) | 0.10397 (3) | 0.07528 (2) | 0.01220 (11) | |
W8 | 0.21113 (2) | −0.04658 (3) | 0.12312 (2) | 0.01134 (10) | |
W9 | 0.16062 (2) | 0.05476 (4) | 0.17027 (2) | 0.01167 (10) | |
W10 | 0.31503 (2) | 0.10672 (3) | 0.15657 (2) | 0.01048 (10) | |
W11 | 0.30314 (2) | 0.34551 (3) | 0.15710 (2) | 0.01080 (10) | |
K1 | 0.21877 (13) | 0.5703 (3) | 0.29304 (8) | 0.0111 (8)* | 0.6 |
K2 | 0.1482 (2) | −0.0676 (5) | 0.03808 (13) | 0.0142 (13)* | 0.4 |
O0AA | −0.1857 (9) | −0.009 (2) | 0.0061 (6) | 0.181 (10)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
As1 | 0.0067 (5) | 0.0082 (6) | 0.0079 (5) | 0.0002 (4) | 0.0027 (4) | 0.0004 (4) |
Cu1 | 0.0197 (8) | 0.0186 (8) | 0.0263 (9) | −0.0025 (7) | 0.0114 (7) | −0.0013 (7) |
Cu2 | 0.0168 (8) | 0.0222 (9) | 0.0339 (9) | −0.0015 (7) | 0.0062 (7) | −0.0023 (7) |
Cu3 | 0.0188 (8) | 0.0172 (8) | 0.0123 (7) | −0.0010 (6) | 0.0013 (6) | −0.0029 (6) |
Cu4 | 0.0168 (7) | 0.0169 (8) | 0.0167 (8) | 0.0003 (6) | 0.0051 (6) | −0.0023 (6) |
Dy1 | 0.0122 (3) | 0.0134 (3) | 0.0090 (3) | −0.0008 (2) | 0.0026 (2) | 0.0000 (2) |
W1 | 0.0101 (2) | 0.0145 (2) | 0.0107 (2) | −0.0023 (2) | 0.00120 (18) | −0.00254 (19) |
W2 | 0.0122 (2) | 0.0160 (3) | 0.0076 (2) | 0.0007 (2) | 0.00215 (18) | −0.00047 (19) |
W3 | 0.0084 (2) | 0.0142 (2) | 0.0112 (2) | 0.00146 (19) | 0.00199 (18) | −0.00069 (19) |
W4 | 0.0101 (2) | 0.0159 (3) | 0.0086 (2) | 0.00106 (19) | 0.00249 (18) | −0.00106 (19) |
W5 | 0.0098 (2) | 0.0119 (2) | 0.0116 (2) | 0.00132 (19) | 0.00229 (18) | −0.00048 (19) |
W6 | 0.0117 (2) | 0.0147 (3) | 0.0099 (2) | 0.0007 (2) | 0.00424 (18) | 0.00230 (19) |
W7 | 0.0129 (2) | 0.0145 (3) | 0.0100 (2) | 0.0024 (2) | 0.00471 (18) | −0.00008 (19) |
W8 | 0.0108 (2) | 0.0115 (2) | 0.0106 (2) | −0.00044 (19) | 0.00181 (18) | −0.00087 (19) |
W9 | 0.0102 (2) | 0.0155 (3) | 0.0088 (2) | −0.0030 (2) | 0.00222 (18) | −0.00008 (19) |
W10 | 0.0091 (2) | 0.0115 (2) | 0.0105 (2) | 0.00075 (19) | 0.00260 (18) | −0.00007 (18) |
W11 | 0.0092 (2) | 0.0125 (2) | 0.0106 (2) | −0.00177 (19) | 0.00302 (18) | 0.00028 (18) |
Geometric parameters (Å, º) top
C1—C2 | 1.381 (17) | Cu4—N7 | 1.998 (10) |
C1—N1 | 1.331 (15) | Cu4—N8 | 1.985 (9) |
C2—C3 | 1.339 (18) | Cu4—O49 | 1.956 (9) |
C3—C4 | 1.423 (18) | Cu4—O51 | 1.978 (8) |
C4—C5 | 1.423 (18) | Cu4—O52 | 2.205 (11) |
C4—C12 | 1.394 (17) | Dy1—O34 | 2.314 (8) |
C5—C6 | 1.347 (19) | Dy1—O35 | 2.297 (8) |
C6—C7 | 1.431 (19) | Dy1—O37 | 2.346 (8) |
C7—C8 | 1.412 (18) | Dy1—O38 | 2.341 (8) |
C7—C11 | 1.379 (17) | Dy1—O41 | 2.406 (9) |
C8—C9 | 1.350 (18) | Dy1—O42 | 2.413 (8) |
C9—C10 | 1.408 (18) | Dy1—O42ii | 2.517 (7) |
C10—N2 | 1.316 (16) | Dy1—O59ii | 2.434 (8) |
C11—C12 | 1.416 (17) | Dy1—K1ii | 3.986 (4) |
C11—N2 | 1.368 (15) | O1—W1 | 1.725 (8) |
C12—N1 | 1.348 (15) | O2—W2 | 1.688 (8) |
C13—C14 | 1.362 (19) | O3—W3 | 1.701 (8) |
C13—N3 | 1.330 (17) | O4—W2 | 1.904 (8) |
C14—C15 | 1.41 (2) | O4—W3 | 1.921 (7) |
C15—C16 | 1.37 (2) | O5—W1 | 1.933 (8) |
C16—C17 | 1.45 (2) | O5—W2 | 1.898 (8) |
C16—C24 | 1.390 (19) | O5—K2 | 2.876 (10) |
C17—C18 | 1.34 (2) | O6—W1 | 1.892 (8) |
C18—C19 | 1.38 (2) | O6—W3 | 1.929 (8) |
C19—C20 | 1.41 (2) | O7—W3 | 1.864 (7) |
C19—C23 | 1.38 (2) | O7—W4 | 2.012 (8) |
C20—C21 | 1.33 (2) | O8—W3 | 1.887 (8) |
C21—C22 | 1.40 (2) | O8—W5 | 1.943 (7) |
C22—N4 | 1.320 (18) | O9—W2 | 1.910 (8) |
C23—C24 | 1.409 (19) | O9—W6 | 1.955 (8) |
C23—N4 | 1.380 (17) | O10—W2 | 1.912 (8) |
C24—N3 | 1.351 (16) | O10—W7 | 1.972 (8) |
C25—C26 | 1.391 (16) | O10—K2 | 2.974 (10) |
C25—N5 | 1.337 (14) | O11—W1 | 1.932 (8) |
C26—C27 | 1.343 (16) | O11—W8 | 1.917 (8) |
C27—C28 | 1.413 (17) | O11—K2 | 2.932 (10) |
C28—C29 | 1.466 (18) | O12—W1 | 1.856 (8) |
C28—C36 | 1.376 (16) | O12—W9 | 2.032 (8) |
C29—C30 | 1.35 (2) | O13—W4 | 1.729 (8) |
C30—C31 | 1.448 (19) | O14—W4 | 1.969 (8) |
C31—C32 | 1.42 (2) | O14—W5 | 1.895 (7) |
C31—C35 | 1.374 (17) | O15—W5 | 1.692 (8) |
C32—C33 | 1.367 (19) | O16—W5 | 1.929 (8) |
C33—C34 | 1.370 (17) | O16—W6 | 1.901 (8) |
C34—N6 | 1.336 (15) | O17—W6 | 1.702 (8) |
C35—C36 | 1.424 (17) | O18—W6 | 1.952 (8) |
C35—N6 | 1.380 (15) | O18—W7 | 1.912 (8) |
C36—N5 | 1.373 (14) | O19—W7 | 1.706 (8) |
C37—C38 | 1.403 (17) | O20—W7 | 1.916 (8) |
C37—N7 | 1.313 (16) | O20—W8 | 1.918 (8) |
C38—C39 | 1.337 (18) | O20—K2 | 3.066 (10) |
C39—C40 | 1.431 (18) | O21—W8 | 1.703 (8) |
C40—C41 | 1.434 (17) | O23—W8 | 1.916 (7) |
C40—C48 | 1.384 (16) | O23—W9 | 1.973 (8) |
C41—C42 | 1.342 (18) | O23—K1ii | 3.091 (9) |
C42—C43 | 1.447 (17) | O24—W9 | 1.713 (8) |
C43—C44 | 1.409 (18) | O25—W4 | 1.921 (8) |
C43—C47 | 1.399 (16) | O25—W9 | 1.911 (8) |
C44—C45 | 1.359 (18) | O26—W1 | 2.419 (7) |
C45—C46 | 1.367 (17) | O26—W8 | 2.347 (8) |
C46—N8 | 1.312 (15) | O26—W9 | 2.370 (7) |
C47—C48 | 1.436 (17) | O27—W3 | 2.410 (7) |
C47—N8 | 1.349 (14) | O27—W4 | 2.362 (7) |
C48—N7 | 1.371 (15) | O27—W5 | 2.346 (7) |
C49—C50 | 1.490 (17) | O28—W2 | 2.377 (7) |
C49—O45 | 1.282 (15) | O28—W6 | 2.352 (8) |
C49—O46 | 1.264 (15) | O28—W7 | 2.363 (7) |
C50—K1i | 3.408 (14) | O29—W10 | 2.307 (7) |
C51—C52 | 1.47 (3) | O29—W11 | 2.343 (7) |
C51—O43 | 1.308 (17) | O30—W5 | 1.886 (8) |
C51—O44 | 1.268 (17) | O30—W11 | 1.942 (8) |
C53—C54 | 1.509 (18) | O31—W6 | 1.834 (8) |
C53—O48 | 1.247 (15) | O31—W11 | 2.028 (7) |
C53—O49 | 1.254 (15) | O32—W7 | 1.833 (8) |
C54—K2 | 3.441 (17) | O32—W10 | 2.024 (7) |
C55—C56 | 1.492 (17) | O33—W8 | 1.905 (8) |
C55—O50 | 1.268 (14) | O33—W10 | 1.946 (8) |
C55—O51 | 1.249 (14) | O33—K1ii | 3.016 (8) |
C100—C101 | 1.510 (18) | O34—W9 | 1.770 (8) |
C101—Dy1ii | 2.864 (11) | O34—K1ii | 3.060 (9) |
C101—O42 | 1.268 (14) | O35—W4 | 1.769 (8) |
C101—O59 | 1.258 (13) | O36—W10 | 1.717 (8) |
As1—O26 | 1.670 (8) | O37—W10 | 1.775 (7) |
As1—O27 | 1.675 (7) | O37—K1ii | 2.955 (9) |
As1—O28 | 1.679 (7) | O38—W11 | 1.769 (7) |
As1—O29 | 1.665 (7) | O39—W11 | 1.725 (8) |
Cu1—Cu2 | 3.025 (2) | O40—W10 | 1.942 (8) |
Cu1—N1 | 1.986 (10) | O40—W11 | 1.944 (8) |
Cu1—N2 | 2.008 (10) | O45—K1i | 2.853 (10) |
Cu1—O39 | 2.244 (8) | O47—K1i | 2.900 (10) |
Cu1—O43 | 1.932 (9) | O48—K2 | 3.021 (11) |
Cu1—O46 | 1.924 (9) | O58—K1 | 2.968 (14) |
Cu2—N3 | 1.999 (11) | O59—K1 | 2.702 (9) |
Cu2—N4 | 2.018 (11) | O60—K2 | 2.79 (2) |
Cu2—O44 | 1.961 (10) | O62—K1i | 2.936 (12) |
Cu2—O45 | 1.958 (9) | W1—K2 | 3.839 (6) |
Cu2—O47 | 2.200 (10) | W2—K2 | 3.781 (6) |
Cu2—K1i | 3.966 (4) | W7—K2 | 4.028 (6) |
Cu3—Cu4 | 2.996 (2) | W8—K1ii | 3.948 (4) |
Cu3—N5 | 1.996 (10) | W8—K2 | 3.954 (6) |
Cu3—N6 | 1.974 (10) | W9—K1ii | 3.960 (4) |
Cu3—O1 | 2.313 (8) | W10—K1ii | 3.841 (4) |
Cu3—O48 | 1.935 (9) | K2—O0AAiii | 2.92 (3) |
Cu3—O50 | 1.928 (9) | | |
| | | |
N1—C1—C2 | 122.5 (11) | O6—W1—O11 | 155.3 (3) |
C3—C2—C1 | 121.0 (13) | O6—W1—O26 | 86.0 (3) |
C2—C3—C4 | 118.5 (13) | O6—W1—K2 | 129.8 (2) |
C5—C4—C3 | 124.6 (13) | O11—W1—O5 | 84.1 (3) |
C12—C4—C3 | 117.1 (12) | O11—W1—O26 | 70.9 (3) |
C12—C4—C5 | 118.3 (12) | O11—W1—K2 | 48.3 (2) |
C6—C5—C4 | 122.3 (14) | O12—W1—O5 | 154.4 (3) |
C5—C6—C7 | 119.9 (13) | O12—W1—O6 | 92.7 (3) |
C8—C7—C6 | 124.0 (12) | O12—W1—O11 | 88.2 (3) |
C11—C7—C6 | 118.4 (12) | O12—W1—O26 | 71.8 (3) |
C11—C7—C8 | 117.4 (12) | O12—W1—K2 | 135.7 (3) |
C9—C8—C7 | 120.0 (13) | O26—W1—K2 | 96.37 (19) |
C8—C9—C10 | 119.3 (13) | O2—W2—O4 | 103.4 (4) |
N2—C10—C9 | 121.5 (12) | O2—W2—O5 | 102.1 (4) |
C7—C11—C12 | 121.7 (11) | O2—W2—O9 | 102.9 (4) |
N2—C11—C7 | 122.0 (11) | O2—W2—O10 | 100.6 (4) |
N2—C11—C12 | 116.2 (10) | O2—W2—O28 | 171.1 (3) |
C4—C12—C11 | 119.2 (11) | O2—W2—K2 | 81.6 (3) |
N1—C12—C4 | 123.3 (11) | O4—W2—O9 | 87.0 (3) |
N1—C12—C11 | 117.3 (11) | O4—W2—O10 | 155.9 (3) |
N3—C13—C14 | 122.0 (13) | O4—W2—O28 | 83.7 (3) |
C13—C14—C15 | 118.7 (15) | O4—W2—K2 | 132.3 (3) |
C16—C15—C14 | 120.4 (15) | O5—W2—O4 | 85.4 (3) |
C15—C16—C17 | 125.2 (15) | O5—W2—O9 | 154.9 (3) |
C15—C16—C24 | 116.4 (14) | O5—W2—O10 | 88.7 (3) |
C24—C16—C17 | 118.4 (14) | O5—W2—O28 | 83.7 (3) |
C18—C17—C16 | 118.9 (17) | O5—W2—K2 | 47.9 (3) |
C17—C18—C19 | 123.6 (18) | O9—W2—O10 | 88.5 (3) |
C18—C19—C20 | 125.6 (16) | O9—W2—O28 | 71.7 (3) |
C18—C19—C23 | 118.2 (15) | O9—W2—K2 | 139.0 (2) |
C23—C19—C20 | 116.1 (14) | O10—W2—O28 | 72.5 (3) |
C21—C20—C19 | 121.3 (17) | O10—W2—K2 | 51.0 (3) |
C20—C21—C22 | 120.2 (17) | O28—W2—K2 | 97.8 (2) |
N4—C22—C21 | 120.8 (15) | O3—W3—O4 | 102.5 (3) |
C19—C23—C24 | 121.1 (13) | O3—W3—O6 | 102.8 (4) |
N4—C23—C19 | 122.2 (13) | O3—W3—O7 | 102.3 (3) |
N4—C23—C24 | 116.7 (12) | O3—W3—O8 | 100.6 (4) |
C16—C24—C23 | 119.7 (13) | O3—W3—O27 | 169.5 (3) |
N3—C24—C16 | 123.4 (13) | O4—W3—O6 | 83.3 (3) |
N3—C24—C23 | 116.9 (12) | O4—W3—O27 | 84.6 (3) |
N5—C25—C26 | 122.3 (10) | O6—W3—O27 | 85.6 (3) |
C27—C26—C25 | 120.4 (12) | O7—W3—O4 | 155.1 (3) |
C26—C27—C28 | 118.6 (12) | O7—W3—O6 | 88.8 (3) |
C27—C28—C29 | 123.0 (12) | O7—W3—O8 | 89.7 (3) |
C36—C28—C27 | 118.9 (11) | O7—W3—O27 | 71.2 (3) |
C36—C28—C29 | 118.0 (12) | O8—W3—O4 | 88.2 (3) |
C30—C29—C28 | 120.5 (13) | O8—W3—O6 | 156.3 (3) |
C29—C30—C31 | 120.9 (14) | O8—W3—O27 | 71.6 (3) |
C32—C31—C30 | 124.4 (13) | O7—W4—O27 | 70.1 (3) |
C35—C31—C30 | 118.8 (12) | O13—W4—O7 | 98.9 (3) |
C35—C31—C32 | 116.8 (13) | O13—W4—O14 | 101.9 (4) |
C33—C32—C31 | 119.3 (14) | O13—W4—O25 | 102.4 (4) |
C32—C33—C34 | 119.8 (14) | O13—W4—O27 | 166.8 (3) |
N6—C34—C33 | 123.6 (12) | O13—W4—O35 | 104.2 (4) |
C31—C35—C36 | 120.6 (11) | O14—W4—O7 | 83.6 (3) |
C31—C35—N6 | 124.0 (11) | O14—W4—O27 | 70.3 (3) |
N6—C35—C36 | 115.4 (10) | O25—W4—O7 | 84.8 (3) |
C28—C36—C35 | 121.2 (11) | O25—W4—O14 | 154.4 (3) |
N5—C36—C28 | 121.9 (11) | O25—W4—O27 | 84.3 (3) |
N5—C36—C35 | 116.9 (11) | O35—W4—O7 | 156.9 (3) |
N7—C37—C38 | 123.3 (12) | O35—W4—O14 | 91.6 (3) |
C39—C38—C37 | 119.6 (13) | O35—W4—O25 | 90.2 (3) |
C38—C39—C40 | 119.8 (13) | O35—W4—O27 | 87.0 (3) |
C39—C40—C41 | 125.5 (12) | O8—W5—O27 | 72.2 (3) |
C48—C40—C39 | 116.1 (11) | O14—W5—O8 | 87.3 (3) |
C48—C40—C41 | 118.4 (11) | O14—W5—O16 | 156.9 (3) |
C42—C41—C40 | 122.4 (13) | O14—W5—O27 | 71.9 (3) |
C41—C42—C43 | 120.6 (12) | O15—W5—O8 | 100.9 (4) |
C44—C43—C42 | 126.1 (12) | O15—W5—O14 | 100.5 (4) |
C47—C43—C42 | 117.6 (11) | O15—W5—O16 | 102.3 (4) |
C47—C43—C44 | 116.3 (11) | O15—W5—O27 | 169.6 (3) |
C45—C44—C43 | 119.0 (13) | O15—W5—O30 | 103.5 (4) |
C44—C45—C46 | 120.2 (13) | O16—W5—O8 | 84.7 (3) |
N8—C46—C45 | 123.3 (12) | O16—W5—O27 | 85.1 (3) |
C43—C47—C48 | 121.1 (11) | O30—W5—O8 | 155.1 (3) |
N8—C47—C43 | 123.6 (11) | O30—W5—O14 | 93.1 (3) |
N8—C47—C48 | 115.3 (10) | O30—W5—O16 | 85.3 (3) |
C40—C48—C47 | 119.8 (11) | O30—W5—O27 | 84.2 (3) |
N7—C48—C40 | 124.0 (11) | O9—W6—O28 | 71.6 (3) |
N7—C48—C47 | 116.2 (10) | O16—W6—O9 | 87.7 (3) |
O45—C49—C50 | 115.3 (12) | O16—W6—O18 | 157.6 (3) |
O46—C49—C50 | 120.2 (12) | O16—W6—O28 | 85.5 (3) |
O46—C49—O45 | 124.5 (11) | O17—W6—O9 | 99.7 (4) |
C49—C50—K1i | 84.6 (8) | O17—W6—O16 | 103.0 (4) |
O43—C51—C52 | 118.3 (16) | O17—W6—O18 | 99.0 (4) |
O44—C51—C52 | 119.3 (16) | O17—W6—O28 | 167.8 (3) |
O44—C51—O43 | 122.4 (13) | O17—W6—O31 | 105.2 (4) |
O48—C53—C54 | 118.4 (12) | O18—W6—O9 | 84.9 (3) |
O48—C53—O49 | 125.8 (11) | O18—W6—O28 | 72.1 (3) |
O49—C53—C54 | 115.9 (12) | O31—W6—O9 | 155.0 (3) |
C53—C54—K2 | 84.8 (8) | O31—W6—O16 | 87.3 (3) |
O50—C55—C56 | 117.5 (11) | O31—W6—O18 | 90.5 (3) |
O51—C55—C56 | 117.8 (11) | O31—W6—O28 | 83.6 (3) |
O51—C55—O50 | 124.7 (11) | O10—W7—O28 | 71.8 (3) |
C100—C101—Dy1ii | 174.8 (9) | O10—W7—K2 | 44.8 (3) |
O42—C101—C100 | 121.0 (10) | O18—W7—O10 | 85.4 (3) |
O42—C101—Dy1ii | 61.4 (6) | O18—W7—O20 | 156.5 (3) |
O59—C101—C100 | 120.1 (11) | O18—W7—O28 | 72.5 (3) |
O59—C101—Dy1ii | 57.6 (6) | O18—W7—K2 | 130.1 (3) |
O59—C101—O42 | 118.9 (10) | O19—W7—O10 | 99.8 (4) |
O26—As1—O27 | 106.9 (4) | O19—W7—O18 | 100.2 (4) |
O26—As1—O28 | 107.2 (4) | O19—W7—O20 | 102.8 (4) |
O27—As1—O28 | 108.5 (4) | O19—W7—O28 | 169.0 (3) |
O29—As1—O26 | 111.1 (4) | O19—W7—O32 | 105.1 (4) |
O29—As1—O27 | 111.3 (4) | O19—W7—K2 | 86.9 (3) |
O29—As1—O28 | 111.7 (4) | O20—W7—O10 | 85.7 (3) |
N1—Cu1—Cu2 | 101.8 (3) | O20—W7—O28 | 84.0 (3) |
N1—Cu1—N2 | 82.8 (4) | O20—W7—K2 | 47.2 (2) |
N1—Cu1—O39 | 90.4 (4) | O28—W7—K2 | 91.7 (2) |
N2—Cu1—Cu2 | 84.2 (3) | O32—W7—O10 | 155.1 (3) |
N2—Cu1—O39 | 106.1 (4) | O32—W7—O18 | 91.9 (3) |
O39—Cu1—Cu2 | 165.1 (2) | O32—W7—O20 | 87.0 (3) |
O43—Cu1—Cu2 | 78.7 (3) | O32—W7—O28 | 83.7 (3) |
O43—Cu1—N1 | 174.2 (4) | O32—W7—K2 | 134.2 (3) |
O43—Cu1—N2 | 91.5 (4) | O11—W8—O20 | 87.4 (3) |
O43—Cu1—O39 | 90.1 (4) | O11—W8—O26 | 72.8 (3) |
O46—Cu1—Cu2 | 79.5 (3) | O11—W8—K1ii | 138.1 (2) |
O46—Cu1—N1 | 93.1 (4) | O11—W8—K2 | 45.0 (2) |
O46—Cu1—N2 | 162.0 (4) | O20—W8—O26 | 86.2 (3) |
O46—Cu1—O39 | 91.4 (3) | O20—W8—K1ii | 132.8 (2) |
O46—Cu1—O43 | 92.7 (4) | O20—W8—K2 | 49.2 (3) |
Cu1—Cu2—K1i | 117.80 (8) | O21—W8—O11 | 100.6 (4) |
N3—Cu2—Cu1 | 87.9 (3) | O21—W8—O20 | 102.2 (4) |
N3—Cu2—N4 | 82.2 (4) | O21—W8—O23 | 99.5 (4) |
N3—Cu2—O47 | 104.2 (4) | O21—W8—O26 | 169.3 (3) |
N3—Cu2—K1i | 102.6 (3) | O21—W8—O33 | 102.8 (4) |
N4—Cu2—Cu1 | 105.9 (4) | O21—W8—K1ii | 84.2 (3) |
N4—Cu2—O47 | 90.4 (4) | O21—W8—K2 | 86.0 (3) |
N4—Cu2—K1i | 136.1 (4) | O23—W8—O11 | 88.3 (3) |
O44—Cu2—Cu1 | 77.1 (3) | O23—W8—O20 | 158.3 (3) |
O44—Cu2—N3 | 162.3 (4) | O23—W8—O26 | 72.2 (3) |
O44—Cu2—N4 | 92.7 (4) | O23—W8—K1ii | 50.1 (2) |
O44—Cu2—O47 | 92.8 (4) | O23—W8—K2 | 132.9 (2) |
O44—Cu2—K1i | 92.9 (3) | O26—W8—K1ii | 95.08 (19) |
O45—Cu2—Cu1 | 76.0 (3) | O26—W8—K2 | 94.7 (2) |
O45—Cu2—N3 | 93.7 (4) | O33—W8—O11 | 156.5 (3) |
O45—Cu2—N4 | 175.3 (4) | O33—W8—O20 | 85.7 (3) |
O45—Cu2—O44 | 91.9 (4) | O33—W8—O23 | 89.9 (3) |
O45—Cu2—O47 | 88.5 (4) | O33—W8—O26 | 84.3 (3) |
O45—Cu2—K1i | 42.7 (3) | O33—W8—K1ii | 47.7 (2) |
O47—Cu2—Cu1 | 161.0 (3) | O33—W8—K2 | 134.8 (2) |
O47—Cu2—K1i | 45.8 (3) | K1ii—W8—K2 | 170.19 (11) |
N5—Cu3—Cu4 | 97.1 (3) | O12—W9—O26 | 70.2 (3) |
N5—Cu3—O1 | 86.5 (3) | O12—W9—K1ii | 132.7 (2) |
N6—Cu3—Cu4 | 95.0 (3) | O23—W9—O12 | 82.8 (3) |
N6—Cu3—N5 | 83.2 (4) | O23—W9—O26 | 70.8 (3) |
N6—Cu3—O1 | 93.7 (4) | O23—W9—K1ii | 50.1 (2) |
O1—Cu3—Cu4 | 170.89 (19) | O24—W9—O12 | 98.2 (3) |
O48—Cu3—Cu4 | 77.8 (3) | O24—W9—O23 | 101.1 (4) |
O48—Cu3—N5 | 93.4 (4) | O24—W9—O25 | 102.7 (4) |
O48—Cu3—N6 | 171.6 (4) | O24—W9—O26 | 166.3 (3) |
O48—Cu3—O1 | 93.7 (3) | O24—W9—O34 | 104.3 (4) |
O50—Cu3—Cu4 | 80.8 (3) | O24—W9—K1ii | 88.2 (3) |
O50—Cu3—N5 | 175.4 (4) | O25—W9—O12 | 84.4 (3) |
O50—Cu3—N6 | 92.8 (4) | O25—W9—O23 | 154.3 (3) |
O50—Cu3—O1 | 96.1 (3) | O25—W9—O26 | 83.9 (3) |
O50—Cu3—O48 | 90.2 (4) | O25—W9—K1ii | 140.0 (2) |
N7—Cu4—Cu3 | 89.1 (3) | O26—W9—K1ii | 94.40 (18) |
N7—Cu4—O52 | 106.3 (4) | O34—W9—O12 | 157.4 (3) |
N8—Cu4—Cu3 | 97.6 (3) | O34—W9—O23 | 91.0 (3) |
N8—Cu4—N7 | 82.2 (4) | O34—W9—O25 | 92.4 (4) |
N8—Cu4—O52 | 96.1 (4) | O34—W9—O26 | 87.2 (3) |
O49—Cu4—Cu3 | 77.3 (3) | O34—W9—K1ii | 47.6 (3) |
O49—Cu4—N7 | 91.2 (4) | O29—W10—K1ii | 97.58 (19) |
O49—Cu4—N8 | 171.8 (4) | O32—W10—O29 | 82.8 (3) |
O49—Cu4—O51 | 91.9 (3) | O32—W10—K1ii | 131.9 (2) |
O49—Cu4—O52 | 90.4 (4) | O33—W10—O29 | 85.4 (3) |
O51—Cu4—Cu3 | 75.3 (3) | O33—W10—O32 | 81.5 (3) |
O51—Cu4—N7 | 163.0 (4) | O33—W10—K1ii | 50.8 (2) |
O51—Cu4—N8 | 93.1 (4) | O36—W10—O29 | 172.1 (3) |
O51—Cu4—O52 | 90.4 (4) | O36—W10—O32 | 96.9 (3) |
O52—Cu4—Cu3 | 160.6 (3) | O36—W10—O33 | 102.5 (4) |
C101ii—Dy1—K1ii | 60.1 (2) | O36—W10—O37 | 101.6 (4) |
O34—Dy1—C101ii | 74.2 (3) | O36—W10—O40 | 99.4 (4) |
O34—Dy1—O37 | 79.6 (3) | O36—W10—K1ii | 88.6 (3) |
O34—Dy1—O38 | 126.8 (3) | O37—W10—O29 | 79.1 (3) |
O34—Dy1—O41 | 144.7 (3) | O37—W10—O32 | 161.4 (3) |
O34—Dy1—O42ii | 77.5 (3) | O37—W10—O33 | 92.7 (3) |
O34—Dy1—O42 | 129.8 (3) | O37—W10—O40 | 93.8 (3) |
O34—Dy1—O59ii | 75.8 (3) | O37—W10—K1ii | 47.7 (3) |
O34—Dy1—K1ii | 49.9 (2) | O40—W10—O29 | 72.7 (3) |
O35—Dy1—C101ii | 111.3 (3) | O40—W10—O32 | 84.9 (3) |
O35—Dy1—O34 | 71.4 (3) | O40—W10—O33 | 155.4 (3) |
O35—Dy1—O37 | 126.6 (3) | O40—W10—K1ii | 141.4 (2) |
O35—Dy1—O38 | 83.6 (3) | O30—W11—O29 | 83.9 (3) |
O35—Dy1—O41 | 143.5 (3) | O30—W11—O31 | 80.2 (3) |
O35—Dy1—O42ii | 88.6 (3) | O30—W11—O40 | 153.4 (3) |
O35—Dy1—O42 | 73.5 (3) | O31—W11—O29 | 81.7 (3) |
O35—Dy1—O59ii | 133.4 (3) | O38—W11—O29 | 79.3 (3) |
O35—Dy1—K1ii | 121.3 (2) | O38—W11—O30 | 92.6 (3) |
O37—Dy1—C101ii | 102.1 (3) | O38—W11—O31 | 160.3 (3) |
O37—Dy1—O41 | 78.0 (3) | O38—W11—O40 | 93.3 (3) |
O37—Dy1—O42ii | 127.8 (3) | O39—W11—O29 | 172.7 (3) |
O37—Dy1—O42 | 150.6 (3) | O39—W11—O30 | 103.0 (3) |
O37—Dy1—O59ii | 77.1 (3) | O39—W11—O31 | 96.9 (3) |
O37—Dy1—K1ii | 47.4 (2) | O39—W11—O38 | 102.6 (4) |
O38—Dy1—C101ii | 158.4 (3) | O39—W11—O40 | 101.0 (3) |
O38—Dy1—O37 | 79.2 (3) | O40—W11—O29 | 71.8 (3) |
O38—Dy1—O41 | 74.7 (3) | O40—W11—O31 | 85.7 (3) |
O38—Dy1—O42 | 82.8 (3) | C50i—K1—W8ii | 72.5 (2) |
O38—Dy1—O42ii | 149.5 (3) | C50i—K1—W10ii | 119.6 (2) |
O38—Dy1—O59ii | 143.0 (3) | O23ii—K1—C50i | 71.0 (3) |
O38—Dy1—K1ii | 126.34 (19) | O23ii—K1—W8ii | 28.39 (14) |
O41—Dy1—C101ii | 84.3 (3) | O23ii—K1—W10ii | 78.77 (17) |
O41—Dy1—O42ii | 95.4 (3) | O33ii—K1—C50i | 93.9 (3) |
O41—Dy1—O42 | 74.9 (3) | O33ii—K1—O23ii | 52.4 (2) |
O41—Dy1—O59ii | 72.8 (3) | O33ii—K1—O34ii | 64.9 (2) |
O41—Dy1—K1ii | 95.2 (2) | O33ii—K1—W8ii | 27.86 (15) |
O42—Dy1—C101ii | 86.6 (3) | O33ii—K1—W10ii | 30.01 (15) |
O42ii—Dy1—C101ii | 26.2 (3) | O34ii—K1—C50i | 120.4 (3) |
O42—Dy1—O42ii | 66.8 (3) | O34ii—K1—O23ii | 51.5 (2) |
O42—Dy1—O59ii | 105.3 (3) | O34ii—K1—W8ii | 64.57 (16) |
O42—Dy1—K1ii | 146.32 (19) | O34ii—K1—W10ii | 67.27 (16) |
O42ii—Dy1—K1ii | 82.64 (19) | O37ii—K1—C50i | 146.0 (3) |
O59ii—Dy1—C101ii | 25.9 (3) | O37ii—K1—O23ii | 92.3 (2) |
O59ii—Dy1—O42ii | 52.1 (3) | O37ii—K1—O33ii | 53.6 (2) |
O59ii—Dy1—K1ii | 41.59 (19) | O37ii—K1—O34ii | 59.4 (2) |
C1—N1—C12 | 117.6 (11) | O37ii—K1—O58 | 124.7 (3) |
C1—N1—Cu1 | 130.2 (8) | O37ii—K1—W8ii | 78.92 (17) |
C12—N1—Cu1 | 112.1 (8) | O37ii—K1—W10ii | 26.38 (15) |
C10—N2—C11 | 119.4 (11) | O45i—K1—C50i | 42.8 (3) |
C10—N2—Cu1 | 129.2 (9) | O45i—K1—O23ii | 94.5 (3) |
C11—N2—Cu1 | 111.4 (8) | O45i—K1—O33ii | 80.6 (3) |
C13—N3—C24 | 118.9 (12) | O45i—K1—O34ii | 141.6 (3) |
C13—N3—Cu2 | 128.1 (9) | O45i—K1—O37ii | 113.0 (3) |
C24—N3—Cu2 | 112.9 (9) | O45i—K1—O47i | 60.7 (3) |
C22—N4—C23 | 119.5 (13) | O45i—K1—O58 | 71.2 (3) |
C22—N4—Cu2 | 129.2 (10) | O45i—K1—O62i | 106.2 (3) |
C23—N4—Cu2 | 111.3 (9) | O45i—K1—W8ii | 77.1 (2) |
C25—N5—C36 | 117.8 (10) | O45i—K1—W10ii | 91.4 (2) |
C25—N5—Cu3 | 130.5 (8) | O47i—K1—C50i | 102.3 (3) |
C36—N5—Cu3 | 111.6 (8) | O47i—K1—O23ii | 134.5 (3) |
C34—N6—C35 | 116.3 (10) | O47i—K1—O33ii | 84.5 (3) |
C34—N6—Cu3 | 130.8 (8) | O47i—K1—O34ii | 127.5 (3) |
C35—N6—Cu3 | 112.8 (8) | O47i—K1—O37ii | 68.1 (3) |
C37—N7—C48 | 117.0 (10) | O47i—K1—O58 | 68.4 (3) |
C37—N7—Cu4 | 131.0 (9) | O47i—K1—O62i | 149.8 (3) |
C48—N7—Cu4 | 111.6 (8) | O47i—K1—W8ii | 106.1 (2) |
C46—N8—C47 | 117.6 (10) | O47i—K1—W10ii | 65.6 (2) |
C46—N8—Cu4 | 128.7 (8) | O58—K1—C50i | 76.0 (4) |
C47—N8—Cu4 | 113.4 (8) | O58—K1—O23ii | 143.0 (3) |
W1—O1—Cu3 | 133.9 (4) | O58—K1—O33ii | 147.8 (3) |
W2—O4—W3 | 153.8 (5) | O58—K1—O34ii | 146.3 (3) |
W1—O5—K2 | 104.2 (4) | O58—K1—W8ii | 146.0 (3) |
W2—O5—W1 | 152.6 (5) | O58—K1—W10ii | 133.6 (3) |
W2—O5—K2 | 102.8 (3) | O59—K1—C50i | 149.8 (3) |
W1—O6—W3 | 153.4 (4) | O59—K1—O23ii | 110.3 (3) |
W3—O7—W4 | 126.0 (4) | O59—K1—O33ii | 110.9 (3) |
W3—O8—W5 | 124.9 (4) | O59—K1—O34ii | 60.5 (2) |
W2—O9—W6 | 124.2 (4) | O59—K1—O37ii | 63.3 (2) |
W2—O10—W7 | 123.3 (4) | O59—K1—O45i | 154.9 (3) |
W2—O10—K2 | 99.1 (3) | O59—K1—O47i | 97.2 (3) |
W7—O10—K2 | 107.3 (3) | O59—K1—O58 | 90.3 (3) |
W1—O11—K2 | 102.3 (3) | O59—K1—O62i | 87.0 (3) |
W8—O11—W1 | 124.8 (4) | O59—K1—W8ii | 123.6 (2) |
W8—O11—K2 | 107.4 (3) | O59—K1—W10ii | 89.4 (2) |
W1—O12—W9 | 125.5 (4) | O62i—K1—C50i | 64.7 (3) |
W5—O14—W4 | 124.5 (4) | O62i—K1—O23ii | 69.6 (3) |
W6—O16—W5 | 149.2 (5) | O62i—K1—O33ii | 122.0 (3) |
W7—O18—W6 | 123.0 (4) | O62i—K1—O34ii | 80.5 (3) |
W7—O20—W8 | 149.8 (5) | O62i—K1—O37ii | 137.9 (3) |
W7—O20—K2 | 105.6 (3) | O62i—K1—O58 | 81.7 (4) |
W8—O20—K2 | 102.5 (3) | O62i—K1—W8ii | 96.0 (2) |
W8—O23—W9 | 123.7 (4) | O62i—K1—W10ii | 144.6 (3) |
W8—O23—K1ii | 101.5 (3) | W10ii—K1—W8ii | 57.64 (6) |
W9—O23—K1ii | 100.5 (3) | C54—K2—W1 | 96.9 (3) |
W9—O25—W4 | 144.4 (4) | C54—K2—W2 | 151.9 (3) |
As1—O26—W1 | 125.5 (4) | C54—K2—W7 | 115.8 (3) |
As1—O26—W8 | 122.7 (4) | C54—K2—W8 | 73.4 (3) |
As1—O26—W9 | 122.5 (4) | O5—K2—C54 | 125.3 (4) |
W8—O26—W1 | 91.4 (3) | O5—K2—O10 | 54.1 (2) |
W8—O26—W9 | 93.3 (3) | O5—K2—O11 | 52.9 (2) |
W9—O26—W1 | 92.4 (2) | O5—K2—O20 | 63.6 (3) |
As1—O27—W3 | 124.9 (4) | O5—K2—O48 | 95.5 (3) |
As1—O27—W4 | 123.3 (4) | O5—K2—W1 | 29.20 (17) |
As1—O27—W5 | 122.6 (4) | O5—K2—W2 | 29.30 (17) |
W4—O27—W3 | 92.7 (2) | O5—K2—W7 | 64.6 (2) |
W5—O27—W3 | 91.2 (3) | O5—K2—W8 | 64.1 (2) |
W5—O27—W4 | 93.2 (3) | O5—K2—O0AAiii | 103.3 (6) |
As1—O28—W2 | 126.3 (4) | O10—K2—C54 | 143.7 (4) |
As1—O28—W6 | 121.5 (4) | O10—K2—O20 | 51.9 (2) |
As1—O28—W7 | 122.9 (4) | O10—K2—O48 | 147.6 (3) |
W6—O28—W2 | 92.5 (3) | O10—K2—W1 | 80.2 (2) |
W6—O28—W7 | 92.1 (2) | O10—K2—W2 | 29.96 (16) |
W7—O28—W2 | 92.3 (3) | O10—K2—W7 | 27.86 (16) |
As1—O29—W10 | 124.0 (4) | O10—K2—W8 | 76.7 (2) |
As1—O29—W11 | 123.5 (4) | O11—K2—C54 | 73.4 (3) |
W10—O29—W11 | 93.6 (3) | O11—K2—O10 | 89.3 (3) |
W5—O30—W11 | 157.2 (5) | O11—K2—O20 | 52.4 (2) |
W6—O31—W11 | 155.0 (4) | O11—K2—O48 | 60.3 (3) |
W7—O32—W10 | 154.5 (4) | O11—K2—W1 | 29.45 (17) |
W8—O33—W10 | 154.4 (5) | O11—K2—W2 | 78.8 (2) |
W8—O33—K1ii | 104.4 (3) | O11—K2—W7 | 76.2 (2) |
W10—O33—K1ii | 99.2 (3) | O11—K2—W8 | 27.56 (16) |
Dy1—O34—K1ii | 94.7 (3) | O20—K2—C54 | 93.4 (3) |
W9—O34—Dy1 | 158.1 (5) | O20—K2—W1 | 66.77 (18) |
W9—O34—K1ii | 107.1 (4) | O20—K2—W2 | 65.72 (19) |
W4—O35—Dy1 | 161.6 (5) | O20—K2—W7 | 27.26 (16) |
Dy1—O37—K1ii | 96.9 (3) | O20—K2—W8 | 28.26 (15) |
W10—O37—Dy1 | 132.0 (4) | O48—K2—C54 | 42.4 (3) |
W10—O37—K1ii | 105.9 (3) | O48—K2—O20 | 107.8 (3) |
W11—O38—Dy1 | 132.1 (4) | O48—K2—W1 | 67.8 (2) |
W11—O39—Cu1 | 148.6 (4) | O48—K2—W2 | 123.8 (2) |
W10—O40—W11 | 121.3 (4) | O48—K2—W7 | 134.8 (2) |
C101—O42—Dy1ii | 92.3 (6) | O48—K2—W8 | 79.6 (2) |
C101—O42—Dy1 | 130.6 (7) | O60—K2—C54 | 115.7 (5) |
Dy1—O42—Dy1ii | 113.2 (3) | O60—K2—O5 | 72.9 (5) |
C51—O43—Cu1 | 127.9 (10) | O60—K2—O10 | 99.2 (5) |
C51—O44—Cu2 | 129.6 (9) | O60—K2—O11 | 103.6 (5) |
C49—O45—Cu2 | 128.9 (9) | O60—K2—O20 | 136.3 (5) |
C49—O45—K1i | 115.1 (7) | O60—K2—O48 | 79.2 (5) |
Cu2—O45—K1i | 109.6 (4) | O60—K2—W1 | 77.5 (4) |
C49—O46—Cu1 | 126.4 (8) | O60—K2—W2 | 74.6 (5) |
Cu2—O47—K1i | 101.2 (4) | O60—K2—W7 | 125.8 (5) |
C53—O48—Cu3 | 126.3 (8) | O60—K2—W8 | 129.3 (4) |
C53—O48—K2 | 109.4 (7) | O60—K2—O0AAiii | 90.5 (7) |
Cu3—O48—K2 | 124.0 (4) | W1—K2—W7 | 80.91 (12) |
C53—O49—Cu4 | 126.6 (9) | W1—K2—W8 | 51.88 (8) |
C55—O50—Cu3 | 123.8 (8) | W2—K2—W1 | 58.46 (9) |
C55—O51—Cu4 | 130.7 (8) | W2—K2—W7 | 51.80 (8) |
C101—O59—Dy1ii | 96.6 (7) | W2—K2—W8 | 80.09 (12) |
C101—O59—K1 | 124.3 (7) | W8—K2—W7 | 55.24 (8) |
Dy1ii—O59—K1 | 101.7 (3) | O0AAiii—K2—C54 | 129.1 (6) |
O1—W1—O5 | 102.3 (3) | O0AAiii—K2—O10 | 56.3 (6) |
O1—W1—O6 | 103.9 (3) | O0AAiii—K2—O11 | 144.8 (6) |
O1—W1—O11 | 99.9 (4) | O0AAiii—K2—O20 | 95.5 (6) |
O1—W1—O12 | 103.1 (3) | O0AAiii—K2—O48 | 154.9 (6) |
O1—W1—O26 | 169.2 (3) | O0AAiii—K2—W1 | 132.5 (6) |
O1—W1—K2 | 80.7 (3) | O0AAiii—K2—W2 | 74.0 (6) |
O5—W1—O26 | 82.7 (3) | O0AAiii—K2—W7 | 69.5 (5) |
O5—W1—K2 | 46.6 (3) | O0AAiii—K2—W8 | 123.6 (5) |
O6—W1—O5 | 84.5 (3) | | |
Symmetry codes: (i) −x+1/2, −y+3/2, −z+1/2; (ii) −x+1/2, −y+1/2, −z+1/2; (iii) −x, −y, −z. |
Crystal data top
K2{[Cu2(H2O)(C12H8N2)2(C2H3O2)2]4[Ho2(H2O)2(C2H3O2)2
(AsW11O39)2]}·24H2O | F(000) = 16096 |
Mr = 8870.99 | Dx = 2.996 Mg m−3 |
Monoclinic, I2/a | Mo Kα radiation, λ = 0.71073 Å |
a = 30.4802 (7) Å | Cell parameters from 19107 reflections |
b = 14.1130 (3) Å | θ = 2.8–28.3° |
c = 48.1160 (13) Å | µ = 14.93 mm−1 |
β = 108.169 (3)° | T = 172 K |
V = 19665.9 (9) Å3 | Block, blue |
Z = 4 | 0.08 × 0.08 × 0.01 mm |
Data collection top
Agulent Xcalibur Sapphire3 diffractometer | 18640 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 13506 reflections with I > 2σ(I) |
Detector resolution: 15.9853 pixels mm-1 | Rint = 0.106 |
ω scans | θmax = 25.7°, θmin = 2.8° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013) | h = −37→37 |
Tmin = 0.458, Tmax = 1.000 | k = −17→17 |
123225 measured reflections | l = −58→58 |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.047 | w = 1/[σ2(Fo2) + (0.0273P)2 + 248.0512P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.106 | (Δ/σ)max = 0.001 |
S = 1.02 | Δρmax = 3.66 e Å−3 |
18640 reflections | Δρmin = −1.61 e Å−3 |
688 parameters | Extinction correction: SHELXL2017 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0000015 (6) |
Primary atom site location: structure-invariant direct methods | |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.2858 (5) | 0.6094 (11) | 0.1087 (3) | 0.030 (4)* | |
H1 | 0.264142 | 0.600821 | 0.118392 | 0.036* | |
C2 | 0.2707 (5) | 0.6236 (11) | 0.0784 (3) | 0.031 (4)* | |
H2 | 0.239201 | 0.627033 | 0.068532 | 0.037* | |
C3 | 0.3013 (5) | 0.6324 (12) | 0.0634 (4) | 0.040 (5)* | |
H3 | 0.290803 | 0.641312 | 0.043272 | 0.048* | |
C4 | 0.3487 (5) | 0.6283 (11) | 0.0782 (4) | 0.033 (4)* | |
C5 | 0.3845 (5) | 0.6398 (12) | 0.0652 (4) | 0.038 (4)* | |
H5 | 0.376717 | 0.647280 | 0.045010 | 0.045* | |
C6 | 0.4292 (5) | 0.6399 (11) | 0.0815 (4) | 0.034 (4)* | |
H6 | 0.451763 | 0.646683 | 0.072363 | 0.041* | |
C7 | 0.4427 (5) | 0.6299 (11) | 0.1125 (4) | 0.030 (4)* | |
C8 | 0.4887 (5) | 0.6345 (10) | 0.1306 (3) | 0.024 (4)* | |
H8 | 0.512330 | 0.645815 | 0.122596 | 0.029* | |
C9 | 0.4983 (5) | 0.6226 (11) | 0.1593 (4) | 0.035 (4)* | |
H9 | 0.528626 | 0.626042 | 0.171535 | 0.042* | |
C10 | 0.4621 (5) | 0.6048 (11) | 0.1709 (4) | 0.035 (4)* | |
H10 | 0.469084 | 0.593556 | 0.190817 | 0.042* | |
C11 | 0.4091 (5) | 0.6183 (10) | 0.1257 (3) | 0.023 (3)* | |
C12 | 0.3615 (5) | 0.6170 (10) | 0.1085 (3) | 0.020 (3)* | |
C13 | 0.3329 (5) | 0.8358 (11) | 0.1248 (4) | 0.033 (4)* | |
H13 | 0.305307 | 0.822050 | 0.128318 | 0.040* | |
C14 | 0.3310 (6) | 0.8623 (13) | 0.0977 (4) | 0.048 (5)* | |
H14 | 0.302792 | 0.868658 | 0.083079 | 0.058* | |
C15 | 0.3739 (6) | 0.8808 (12) | 0.0919 (4) | 0.044 (5)* | |
H15 | 0.373939 | 0.896094 | 0.073161 | 0.052* | |
C16 | 0.4136 (6) | 0.8757 (12) | 0.1140 (4) | 0.036 (4)* | |
C17 | 0.4594 (6) | 0.8939 (13) | 0.1112 (4) | 0.049 (5)* | |
H17 | 0.462497 | 0.908044 | 0.093013 | 0.059* | |
C18 | 0.4972 (6) | 0.8898 (13) | 0.1352 (4) | 0.052 (5)* | |
H18 | 0.525452 | 0.905696 | 0.132920 | 0.062* | |
C19 | 0.4971 (6) | 0.8637 (12) | 0.1632 (4) | 0.041 (5)* | |
C20 | 0.5349 (6) | 0.8548 (13) | 0.1882 (4) | 0.048 (5)* | |
H20 | 0.564428 | 0.867430 | 0.187356 | 0.058* | |
C21 | 0.5288 (6) | 0.8276 (13) | 0.2137 (4) | 0.048 (5)* | |
H21 | 0.554228 | 0.823709 | 0.230451 | 0.058* | |
C22 | 0.4845 (6) | 0.8050 (13) | 0.2151 (4) | 0.048 (5)* | |
H22 | 0.481241 | 0.783803 | 0.232673 | 0.058* | |
C23 | 0.4526 (5) | 0.8424 (12) | 0.1658 (4) | 0.033 (4)* | |
C24 | 0.4124 (5) | 0.8481 (12) | 0.1411 (4) | 0.036 (4)* | |
C25 | 0.1012 (5) | −0.2017 (10) | 0.1281 (3) | 0.019 (3)* | |
H25 | 0.123816 | −0.213326 | 0.119279 | 0.023* | |
C26 | 0.1131 (5) | −0.2063 (10) | 0.1582 (3) | 0.022 (3)* | |
H26 | 0.143374 | −0.220183 | 0.169233 | 0.027* | |
C27 | 0.0809 (5) | −0.1907 (10) | 0.1719 (3) | 0.027 (4)* | |
H27 | 0.088632 | −0.193545 | 0.192154 | 0.032* | |
C28 | 0.0358 (5) | −0.1703 (10) | 0.1545 (3) | 0.024 (4)* | |
C29 | −0.0021 (5) | −0.1543 (12) | 0.1669 (4) | 0.037 (4)* | |
H29 | 0.003930 | −0.152541 | 0.187064 | 0.044* | |
C30 | −0.0459 (5) | −0.1420 (11) | 0.1487 (4) | 0.036 (4)* | |
H30 | −0.069892 | −0.136117 | 0.156700 | 0.043* | |
C31 | −0.0562 (5) | −0.1377 (11) | 0.1174 (3) | 0.028 (4)* | |
C32 | −0.0997 (6) | −0.1231 (12) | 0.0980 (4) | 0.041 (5)* | |
H32 | −0.124530 | −0.114427 | 0.105140 | 0.050* | |
C33 | −0.1068 (5) | −0.1213 (11) | 0.0690 (4) | 0.033 (4)* | |
H33 | −0.136243 | −0.111519 | 0.055989 | 0.040* | |
C34 | −0.0683 (5) | −0.1345 (11) | 0.0587 (4) | 0.029 (4)* | |
H34 | −0.073110 | −0.134452 | 0.038666 | 0.034* | |
C35 | −0.0197 (5) | −0.1489 (10) | 0.1062 (3) | 0.022 (3)* | |
C36 | 0.0264 (4) | −0.1674 (9) | 0.1251 (3) | 0.016 (3)* | |
C37 | 0.0584 (5) | −0.4137 (10) | 0.1168 (3) | 0.024 (4)* | |
H37 | 0.086648 | −0.422139 | 0.113613 | 0.029* | |
C38 | 0.0571 (5) | −0.4181 (11) | 0.1455 (4) | 0.035 (4)* | |
H38 | 0.083951 | −0.428963 | 0.160927 | 0.041* | |
C39 | 0.0164 (5) | −0.4065 (11) | 0.1505 (4) | 0.031 (4)* | |
H39 | 0.015244 | −0.407151 | 0.169623 | 0.037* | |
C40 | −0.0251 (5) | −0.3931 (10) | 0.1267 (3) | 0.019 (3)* | |
C41 | −0.0703 (5) | −0.3821 (11) | 0.1295 (4) | 0.030 (4)* | |
H41 | −0.073929 | −0.381976 | 0.148005 | 0.036* | |
C42 | −0.1067 (5) | −0.3721 (10) | 0.1062 (3) | 0.027 (4)* | |
H42 | −0.135681 | −0.366065 | 0.108544 | 0.032* | |
C43 | −0.1030 (5) | −0.3703 (11) | 0.0772 (3) | 0.028 (4)* | |
C44 | −0.1395 (5) | −0.3595 (11) | 0.0511 (3) | 0.032 (4)* | |
H44 | −0.169561 | −0.354119 | 0.051695 | 0.038* | |
C45 | −0.1316 (5) | −0.3568 (10) | 0.0248 (3) | 0.026 (4)* | |
H45 | −0.155911 | −0.350998 | 0.007550 | 0.031* | |
C46 | −0.0864 (5) | −0.3630 (10) | 0.0244 (3) | 0.024 (4)* | |
H46 | −0.080940 | −0.360686 | 0.006435 | 0.029* | |
C47 | −0.0590 (5) | −0.3765 (10) | 0.0744 (3) | 0.021 (3)* | |
C48 | −0.0197 (5) | −0.3899 (10) | 0.0989 (3) | 0.021 (3)* | |
C49 | 0.2920 (5) | 0.6983 (12) | 0.1792 (3) | 0.030 (4)* | |
C50 | 0.2438 (5) | 0.7079 (11) | 0.1812 (3) | 0.030 (4)* | |
H50A | 0.245388 | 0.718857 | 0.201211 | 0.045* | |
H50B | 0.226805 | 0.650706 | 0.174371 | 0.045* | |
H50C | 0.228466 | 0.760255 | 0.169402 | 0.045* | |
C51 | 0.4038 (6) | 0.6245 (14) | 0.2273 (4) | 0.046 (5)* | |
C52 | 0.4227 (9) | 0.587 (2) | 0.2574 (6) | 0.123 (11)* | |
H52A | 0.418820 | 0.519908 | 0.257250 | 0.184* | |
H52B | 0.406486 | 0.615691 | 0.269549 | 0.184* | |
H52C | 0.454906 | 0.602672 | 0.265056 | 0.184* | |
C53 | 0.1058 (5) | −0.2843 (11) | 0.0621 (3) | 0.024 (3)* | |
C1AA | 0.1561 (5) | −0.2967 (11) | 0.0659 (4) | 0.034 (4)* | |
H1AA | 0.171053 | −0.235964 | 0.068918 | 0.052* | |
H1AB | 0.159843 | −0.325854 | 0.048792 | 0.052* | |
H1AC | 0.169800 | −0.336288 | 0.082637 | 0.052* | |
C55 | 0.0012 (4) | −0.2188 (10) | 0.0079 (3) | 0.014 (3)* | |
C56 | −0.0071 (5) | −0.1924 (11) | −0.0231 (3) | 0.031 (4)* | |
H56A | −0.038547 | −0.206083 | −0.034141 | 0.046* | |
H56B | 0.013238 | −0.227962 | −0.030903 | 0.046* | |
H56C | −0.001308 | −0.125883 | −0.024373 | 0.046* | |
N1 | 0.3307 (4) | 0.6079 (8) | 0.1240 (3) | 0.024 (3)* | |
N2 | 0.4184 (4) | 0.6035 (8) | 0.1544 (3) | 0.024 (3)* | |
N3 | 0.3718 (4) | 0.8279 (9) | 0.1470 (3) | 0.029 (3)* | |
N4 | 0.4473 (4) | 0.8137 (9) | 0.1916 (3) | 0.031 (3)* | |
N5 | 0.0585 (4) | −0.1814 (8) | 0.1111 (2) | 0.016 (3)* | |
N6 | −0.0256 (4) | −0.1471 (8) | 0.0769 (3) | 0.023 (3)* | |
N7 | 0.0216 (4) | −0.3981 (8) | 0.0940 (3) | 0.019 (3)* | |
N8 | −0.0513 (4) | −0.3717 (8) | 0.0479 (2) | 0.017 (3)* | |
O0AA | 0.0539 (3) | −0.0063 (6) | 0.07614 (19) | 0.015 (2)* | |
O2 | 0.1110 (3) | 0.1903 (7) | 0.0123 (2) | 0.022 (2)* | |
O3 | 0.0359 (3) | 0.3467 (6) | 0.0769 (2) | 0.018 (2)* | |
O4 | 0.1165 (3) | 0.2800 (6) | 0.06557 (19) | 0.017 (2)* | |
O5 | 0.1271 (3) | 0.0974 (6) | 0.0659 (2) | 0.018 (2)* | |
O6 | 0.0847 (3) | 0.1754 (6) | 0.09891 (19) | 0.017 (2)* | |
O7 | 0.0905 (3) | 0.3201 (6) | 0.13459 (19) | 0.017 (2)* | |
O8 | 0.1220 (3) | 0.4293 (6) | 0.1003 (2) | 0.018 (2)* | |
O9 | 0.1852 (3) | 0.3035 (6) | 0.04431 (19) | 0.016 (2)* | |
O10 | 0.1965 (3) | 0.1163 (6) | 0.04399 (19) | 0.017 (2)* | |
O11 | 0.1480 (3) | −0.0516 (6) | 0.09894 (19) | 0.017 (2)* | |
O12 | 0.1066 (3) | 0.0230 (6) | 0.1342 (2) | 0.018 (2)* | |
O13 | 0.1191 (3) | 0.3435 (6) | 0.1964 (2) | 0.019 (2)* | |
O14 | 0.1616 (3) | 0.4323 (6) | 0.1576 (2) | 0.018 (2)* | |
O15 | 0.1871 (3) | 0.5703 (7) | 0.1247 (2) | 0.022 (2)* | |
O16 | 0.2023 (3) | 0.4143 (6) | 0.09177 (19) | 0.015 (2)* | |
O17 | 0.2624 (3) | 0.4234 (6) | 0.0575 (2) | 0.020 (2)* | |
O18 | 0.2681 (3) | 0.2278 (6) | 0.0645 (2) | 0.019 (2)* | |
O19 | 0.2859 (3) | 0.0387 (6) | 0.0573 (2) | 0.020 (2)* | |
O20 | 0.2260 (3) | 0.0071 (6) | 0.09081 (19) | 0.015 (2)* | |
O21 | 0.2260 (3) | −0.1624 (7) | 0.1211 (2) | 0.020 (2)* | |
O23 | 0.1889 (3) | −0.0521 (6) | 0.15623 (19) | 0.015 (2)* | |
O24 | 0.1404 (3) | −0.0004 (7) | 0.1961 (2) | 0.025 (2)* | |
O25 | 0.1328 (3) | 0.1759 (6) | 0.1672 (2) | 0.019 (2)* | |
O26 | 0.1782 (3) | 0.0994 (6) | 0.12783 (19) | 0.015 (2)* | |
O27 | 0.1681 (3) | 0.2891 (6) | 0.12811 (19) | 0.014 (2)* | |
O28 | 0.2093 (3) | 0.2081 (6) | 0.09182 (19) | 0.013 (2)* | |
O29 | 0.2543 (3) | 0.2124 (6) | 0.15091 (19) | 0.013 (2)* | |
O30 | 0.2451 (3) | 0.4140 (6) | 0.1478 (2) | 0.019 (2)* | |
O31 | 0.2831 (3) | 0.3362 (6) | 0.11242 (19) | 0.015 (2)* | |
O32 | 0.2957 (3) | 0.1168 (6) | 0.1123 (2) | 0.018 (2)* | |
O33 | 0.2668 (3) | 0.0094 (6) | 0.14651 (19) | 0.015 (2)* | |
O34 | 0.2153 (3) | 0.0984 (6) | 0.19081 (19) | 0.016 (2)* | |
O35 | 0.2030 (3) | 0.2881 (6) | 0.19120 (19) | 0.015 (2)* | |
O36 | 0.3636 (3) | 0.0402 (6) | 0.1610 (2) | 0.018 (2)* | |
O37 | 0.3133 (3) | 0.1153 (6) | 0.19317 (19) | 0.013 (2)* | |
O38 | 0.3038 (3) | 0.3237 (6) | 0.1937 (2) | 0.018 (2)* | |
O39 | 0.3432 (3) | 0.4322 (6) | 0.16098 (19) | 0.016 (2)* | |
O40 | 0.3393 (3) | 0.2319 (6) | 0.15642 (19) | 0.016 (2)* | |
O41 | 0.3470 (3) | 0.2291 (7) | 0.2479 (2) | 0.026 (2)* | |
O42 | 0.2647 (3) | 0.3374 (6) | 0.2463 (2) | 0.018 (2)* | |
O43 | 0.3962 (3) | 0.5676 (8) | 0.2061 (2) | 0.033 (3)* | |
O44 | 0.3975 (4) | 0.7157 (9) | 0.2238 (3) | 0.049 (3)* | |
O45 | 0.3148 (3) | 0.7725 (7) | 0.1819 (2) | 0.031 (3)* | |
O46 | 0.3052 (3) | 0.6149 (8) | 0.1751 (2) | 0.034 (3)* | |
O47 | 0.3779 (3) | 0.9233 (8) | 0.2104 (2) | 0.036 (3)* | |
O48 | 0.0897 (3) | −0.2036 (7) | 0.0614 (2) | 0.024 (2)* | |
O49 | 0.0833 (3) | −0.3582 (7) | 0.0619 (2) | 0.026 (2)* | |
O50 | 0.0034 (3) | −0.1530 (7) | 0.0264 (2) | 0.027 (2)* | |
O51 | 0.0056 (3) | −0.3047 (7) | 0.0142 (2) | 0.025 (2)* | |
O52 | 0.0174 (4) | −0.5080 (8) | 0.0310 (3) | 0.050 (3)* | |
O53 | 0.4148 (5) | 0.2324 (11) | 0.2123 (3) | 0.086 (5)* | |
C54 | 0.2493 (5) | 0.4856 (11) | 0.2194 (3) | 0.032 (4)* | |
H54A | 0.274350 | 0.526677 | 0.229444 | 0.048* | |
H54B | 0.221776 | 0.522432 | 0.211402 | 0.048* | |
H54C | 0.256769 | 0.453437 | 0.203879 | 0.048* | |
O55 | 0.1664 (4) | −0.2987 (10) | 0.2463 (3) | 0.067 (4)* | |
K1 | 0.28064 (14) | −0.0715 (3) | 0.20715 (9) | 0.0040 (9)* | 0.6 |
Cu1 | 0.36108 (6) | 0.58713 (13) | 0.16577 (4) | 0.0262 (5) | |
Cu2 | 0.38064 (6) | 0.78841 (14) | 0.18780 (4) | 0.0306 (5) | |
Cu3 | 0.03254 (6) | −0.16538 (12) | 0.06790 (4) | 0.0192 (4) | |
Cu4 | 0.01592 (6) | −0.37035 (12) | 0.05217 (4) | 0.0197 (4) | |
As1 | 0.20376 (4) | 0.20274 (9) | 0.12525 (3) | 0.0090 (3) | |
Ho1 | 0.27016 (2) | 0.20870 (5) | 0.21511 (2) | 0.01432 (15) | |
W1 | 0.10353 (2) | 0.04933 (4) | 0.09603 (2) | 0.01494 (13) | |
W2 | 0.14799 (2) | 0.19733 (4) | 0.04670 (2) | 0.01438 (13) | |
W3 | 0.09059 (2) | 0.31116 (4) | 0.09601 (2) | 0.01428 (13) | |
W4 | 0.14504 (2) | 0.30988 (4) | 0.17070 (2) | 0.01387 (13) | |
W5 | 0.18465 (2) | 0.45007 (4) | 0.12564 (2) | 0.01383 (13) | |
W6 | 0.24109 (2) | 0.34132 (4) | 0.07586 (2) | 0.01407 (13) | |
W7 | 0.25611 (2) | 0.10283 (4) | 0.07533 (2) | 0.01412 (13) | |
W8 | 0.21095 (2) | −0.04768 (4) | 0.12315 (2) | 0.01397 (13) | |
W9 | 0.16066 (2) | 0.05389 (4) | 0.17053 (2) | 0.01439 (13) | |
W10 | 0.31469 (2) | 0.10570 (4) | 0.15672 (2) | 0.01274 (13) | |
W11 | 0.30267 (2) | 0.34411 (4) | 0.15706 (2) | 0.01301 (13) | |
C0AA | 0.2415 (5) | 0.4134 (10) | 0.2407 (3) | 0.023 (4)* | |
O1AA | 0.2122 (3) | 0.4311 (6) | 0.2535 (2) | 0.021 (2)* | |
O1 | 0.250000 | 0.4913 (12) | 0.000000 | 0.050 (5)* | |
O2AA | −0.1209 (4) | −0.4809 (8) | −0.0377 (3) | 0.046 (3)* | |
O6AA | 0.2057 (4) | 0.8539 (9) | 0.2255 (3) | 0.054 (3)* | |
O3AA | 0.4567 (4) | 0.4027 (10) | 0.2100 (3) | 0.063 (4)* | |
O5AA | 0.250000 | 0.2797 (15) | 0.000000 | 0.084 (7)* | |
O4AA | 0.1198 (5) | −0.4486 (12) | 0.2151 (4) | 0.095 (5)* | |
K0AA | 0.1469 (2) | −0.0690 (5) | 0.03799 (16) | 0.0136 (16)* | 0.4 |
O7AA | 0.1773 (5) | −0.4125 (11) | 0.0095 (4) | 0.091 (5)* | |
O8AA | 0.3670 (5) | 0.4153 (12) | 0.2503 (4) | 0.099 (6)* | |
O9AA | 0.5460 (5) | 0.4632 (11) | 0.2383 (4) | 0.091 (5)* | |
O0BA | 0.0596 (7) | −0.0083 (16) | 0.0063 (5) | 0.155 (8)* | |
O1BA | 0.1862 (9) | 0.0073 (19) | −0.0063 (6) | 0.201 (11)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0250 (10) | 0.0253 (11) | 0.0309 (12) | −0.0010 (8) | 0.0123 (9) | −0.0018 (9) |
Cu2 | 0.0227 (10) | 0.0302 (12) | 0.0387 (13) | −0.0017 (9) | 0.0093 (9) | −0.0051 (10) |
Cu3 | 0.0209 (9) | 0.0190 (10) | 0.0160 (10) | −0.0016 (8) | 0.0032 (8) | −0.0026 (8) |
Cu4 | 0.0191 (9) | 0.0184 (10) | 0.0209 (10) | −0.0002 (8) | 0.0052 (8) | −0.0025 (8) |
As1 | 0.0100 (6) | 0.0078 (7) | 0.0091 (7) | −0.0001 (5) | 0.0030 (6) | 0.0005 (5) |
Ho1 | 0.0153 (3) | 0.0163 (4) | 0.0114 (3) | −0.0022 (3) | 0.0042 (3) | −0.0003 (3) |
W1 | 0.0127 (3) | 0.0173 (3) | 0.0138 (3) | −0.0036 (2) | 0.0026 (2) | −0.0032 (2) |
W2 | 0.0149 (3) | 0.0181 (3) | 0.0095 (3) | 0.0008 (2) | 0.0029 (2) | −0.0010 (2) |
W3 | 0.0107 (3) | 0.0175 (3) | 0.0144 (3) | 0.0011 (2) | 0.0036 (2) | −0.0014 (2) |
W4 | 0.0126 (3) | 0.0177 (3) | 0.0115 (3) | 0.0005 (2) | 0.0040 (2) | −0.0017 (2) |
W5 | 0.0122 (3) | 0.0143 (3) | 0.0143 (3) | 0.0012 (2) | 0.0031 (2) | −0.0009 (2) |
W6 | 0.0136 (3) | 0.0167 (3) | 0.0127 (3) | 0.0009 (2) | 0.0052 (2) | 0.0026 (2) |
W7 | 0.0150 (3) | 0.0161 (3) | 0.0120 (3) | 0.0023 (2) | 0.0053 (2) | −0.0003 (2) |
W8 | 0.0143 (3) | 0.0137 (3) | 0.0128 (3) | −0.0010 (2) | 0.0026 (2) | −0.0010 (2) |
W9 | 0.0132 (3) | 0.0180 (3) | 0.0114 (3) | −0.0042 (2) | 0.0031 (2) | 0.0000 (2) |
W10 | 0.0118 (3) | 0.0131 (3) | 0.0130 (3) | 0.0007 (2) | 0.0035 (2) | −0.0001 (2) |
W11 | 0.0122 (3) | 0.0144 (3) | 0.0126 (3) | −0.0021 (2) | 0.0042 (2) | 0.0001 (2) |
Geometric parameters (Å, º) top
C1—C2 | 1.40 (2) | O9—W6 | 1.970 (9) |
C1—N1 | 1.335 (17) | O10—W2 | 1.906 (8) |
C2—C3 | 1.35 (2) | O10—W7 | 1.975 (9) |
C3—C4 | 1.40 (2) | O10—K0AA | 2.990 (11) |
C4—C5 | 1.42 (2) | O11—W1 | 1.941 (9) |
C4—C12 | 1.40 (2) | O11—W8 | 1.911 (8) |
C5—C6 | 1.34 (2) | O11—K0AA | 2.933 (11) |
C6—C7 | 1.43 (2) | O12—W1 | 1.846 (9) |
C7—C8 | 1.402 (19) | O12—W9 | 2.041 (9) |
C7—C11 | 1.371 (19) | O13—W4 | 1.726 (9) |
C8—C9 | 1.33 (2) | O14—W4 | 1.959 (9) |
C9—C10 | 1.407 (19) | O14—W5 | 1.895 (9) |
C10—N2 | 1.319 (18) | O15—W5 | 1.699 (9) |
C11—C12 | 1.429 (18) | O16—W5 | 1.936 (8) |
C11—N2 | 1.336 (17) | O16—W6 | 1.899 (8) |
C12—N1 | 1.377 (16) | O17—W6 | 1.703 (9) |
C13—C14 | 1.34 (2) | O18—W6 | 1.956 (9) |
C13—N3 | 1.330 (18) | O18—W7 | 1.908 (9) |
C14—C15 | 1.44 (2) | O19—W7 | 1.699 (9) |
C15—C16 | 1.34 (2) | O20—W7 | 1.911 (8) |
C16—C17 | 1.47 (2) | O20—W8 | 1.916 (8) |
C16—C24 | 1.37 (2) | O20—K0AA | 3.098 (11) |
C17—C18 | 1.36 (2) | O21—W8 | 1.695 (9) |
C18—C19 | 1.40 (2) | O23—K1 | 3.103 (10) |
C19—C20 | 1.39 (2) | O23—W8 | 1.912 (8) |
C19—C23 | 1.43 (2) | O23—W9 | 1.955 (9) |
C20—C21 | 1.35 (2) | O24—W9 | 1.719 (9) |
C21—C22 | 1.41 (2) | O25—W4 | 1.925 (9) |
C22—N4 | 1.34 (2) | O25—W9 | 1.904 (9) |
C23—C24 | 1.42 (2) | O26—As1 | 1.675 (9) |
C23—N4 | 1.366 (19) | O26—W1 | 2.420 (8) |
C24—N3 | 1.386 (18) | O26—W8 | 2.344 (9) |
C25—C26 | 1.382 (18) | O26—W9 | 2.368 (8) |
C25—N5 | 1.334 (16) | O27—As1 | 1.667 (8) |
C26—C27 | 1.359 (18) | O27—W3 | 2.406 (8) |
C27—C28 | 1.399 (19) | O27—W4 | 2.383 (8) |
C28—C29 | 1.471 (19) | O27—W5 | 2.338 (9) |
C28—C36 | 1.354 (18) | O28—As1 | 1.670 (8) |
C29—C30 | 1.36 (2) | O28—W2 | 2.387 (8) |
C30—C31 | 1.44 (2) | O28—W6 | 2.352 (8) |
C31—C32 | 1.38 (2) | O28—W7 | 2.362 (8) |
C31—C35 | 1.388 (18) | O29—As1 | 1.652 (8) |
C32—C33 | 1.35 (2) | O29—W10 | 2.328 (8) |
C33—C34 | 1.421 (19) | O29—W11 | 2.334 (8) |
C34—N6 | 1.336 (17) | O30—W5 | 1.888 (9) |
C35—C36 | 1.440 (18) | O30—W11 | 1.940 (9) |
C35—N6 | 1.368 (17) | O31—W6 | 1.826 (9) |
C36—N5 | 1.364 (15) | O31—W11 | 2.045 (9) |
C37—C38 | 1.39 (2) | O32—W7 | 1.821 (9) |
C37—N7 | 1.319 (17) | O32—W10 | 2.041 (9) |
C38—C39 | 1.346 (19) | O33—K1 | 3.038 (10) |
C39—C40 | 1.431 (19) | O33—W8 | 1.902 (8) |
C40—C41 | 1.433 (18) | O33—W10 | 1.942 (8) |
C40—C48 | 1.399 (18) | O34—K1 | 3.060 (9) |
C41—C42 | 1.318 (19) | O34—Ho1 | 2.317 (9) |
C42—C43 | 1.43 (2) | O34—W9 | 1.762 (8) |
C43—C44 | 1.40 (2) | O35—Ho1 | 2.303 (8) |
C43—C47 | 1.394 (18) | O35—W4 | 1.760 (8) |
C44—C45 | 1.356 (19) | O36—W10 | 1.710 (8) |
C45—C46 | 1.387 (18) | O37—K1 | 2.968 (9) |
C46—N8 | 1.297 (17) | O37—Ho1 | 2.334 (8) |
C47—C48 | 1.407 (19) | O37—W10 | 1.773 (8) |
C47—N8 | 1.367 (16) | O38—Ho1 | 2.324 (9) |
C48—N7 | 1.357 (16) | O38—W11 | 1.778 (9) |
C49—C50 | 1.510 (19) | O39—Cu1 | 2.248 (9) |
C49—O45 | 1.239 (17) | O39—W11 | 1.721 (8) |
C49—O46 | 1.279 (17) | O40—W10 | 1.935 (9) |
C50—K1i | 3.411 (16) | O40—W11 | 1.943 (9) |
C51—C52 | 1.48 (3) | O41—Ho1 | 2.397 (9) |
C51—O43 | 1.260 (19) | O42—Ho1 | 2.395 (9) |
C51—O44 | 1.30 (2) | O42—Ho1ii | 2.495 (9) |
C53—C1AA | 1.496 (18) | O42—C0AA | 1.266 (16) |
C53—O48 | 1.237 (16) | O43—Cu1 | 1.923 (11) |
C53—O49 | 1.248 (16) | O44—Cu2 | 1.938 (12) |
C1AA—K0AA | 3.461 (18) | O45—K1i | 2.863 (11) |
C55—C56 | 1.480 (18) | O45—Cu2 | 1.951 (10) |
C55—O50 | 1.274 (15) | O46—Cu1 | 1.931 (10) |
C55—O51 | 1.248 (15) | O47—K1i | 2.920 (11) |
N1—Cu1 | 1.957 (12) | O47—Cu2 | 2.207 (11) |
N2—Cu1 | 2.002 (11) | O48—Cu3 | 1.940 (9) |
N3—Cu2 | 1.975 (13) | O48—K0AA | 3.024 (12) |
N4—Cu2 | 2.013 (12) | O49—Cu4 | 1.967 (9) |
N5—Cu3 | 1.994 (11) | O50—Cu3 | 1.925 (10) |
N6—Cu3 | 1.966 (11) | O51—Cu4 | 1.982 (10) |
N7—Cu4 | 2.005 (11) | O52—Cu4 | 2.201 (12) |
N8—Cu4 | 1.995 (10) | C54—C0AA | 1.516 (19) |
O0AA—Cu3 | 2.337 (9) | O55—K1iii | 2.952 (14) |
O0AA—W1 | 1.709 (8) | K1—W9 | 3.948 (4) |
O2—W2 | 1.692 (9) | K1—W10 | 3.846 (4) |
O3—W3 | 1.708 (9) | K1—O1AAii | 2.702 (10) |
O4—W2 | 1.911 (8) | K1—O6AAiv | 2.893 (12) |
O4—W3 | 1.919 (8) | Cu1—Cu2 | 3.026 (3) |
O5—W1 | 1.929 (9) | Cu3—Cu4 | 2.993 (2) |
O5—W2 | 1.902 (9) | Ho1—C0AAii | 2.844 (15) |
O5—K0AA | 2.864 (11) | Ho1—O1AAii | 2.441 (9) |
O6—W1 | 1.889 (9) | W1—K0AA | 3.826 (7) |
O6—W3 | 1.933 (9) | W2—K0AA | 3.781 (7) |
O7—W3 | 1.861 (9) | W7—K0AA | 4.056 (7) |
O7—W4 | 2.000 (9) | W8—K0AA | 3.962 (7) |
O8—W3 | 1.901 (9) | C0AA—O1AA | 1.257 (15) |
O8—W5 | 1.942 (9) | K0AA—O0BA | 2.76 (2) |
O9—W2 | 1.904 (9) | K0AA—O1BA | 2.95 (3) |
| | | |
N1—C1—C2 | 121.8 (14) | O29—As1—O26 | 111.3 (4) |
C3—C2—C1 | 120.7 (15) | O29—As1—O27 | 111.0 (4) |
C2—C3—C4 | 120.1 (17) | O29—As1—O28 | 111.5 (4) |
C3—C4—C5 | 125.7 (16) | O34—Ho1—O37 | 79.2 (3) |
C12—C4—C3 | 116.2 (14) | O34—Ho1—O38 | 126.5 (3) |
C12—C4—C5 | 118.0 (14) | O34—Ho1—O41 | 144.7 (3) |
C6—C5—C4 | 121.2 (17) | O34—Ho1—O42 | 130.2 (3) |
C5—C6—C7 | 121.4 (15) | O34—Ho1—O42ii | 78.0 (3) |
C8—C7—C6 | 123.5 (14) | O34—Ho1—K1 | 49.7 (2) |
C11—C7—C6 | 118.8 (14) | O34—Ho1—C0AAii | 74.4 (4) |
C11—C7—C8 | 117.7 (15) | O34—Ho1—O1AAii | 75.8 (3) |
C9—C8—C7 | 119.5 (14) | O35—Ho1—O34 | 71.6 (3) |
C8—C9—C10 | 119.3 (15) | O35—Ho1—O37 | 126.0 (3) |
N2—C10—C9 | 122.2 (16) | O35—Ho1—O38 | 83.5 (3) |
C7—C11—C12 | 120.2 (14) | O35—Ho1—O41 | 143.5 (3) |
N2—C11—C7 | 123.2 (14) | O35—Ho1—O42 | 73.7 (3) |
N2—C11—C12 | 116.6 (13) | O35—Ho1—O42ii | 88.9 (3) |
C4—C12—C11 | 120.5 (13) | O35—Ho1—K1 | 121.2 (2) |
N1—C12—C4 | 124.1 (13) | O35—Ho1—C0AAii | 111.7 (4) |
N1—C12—C11 | 115.4 (13) | O35—Ho1—O1AAii | 133.8 (3) |
N3—C13—C14 | 124.4 (16) | O37—Ho1—O41 | 78.0 (3) |
C13—C14—C15 | 118.0 (17) | O37—Ho1—O42 | 150.6 (3) |
C16—C15—C14 | 119.2 (17) | O37—Ho1—O42ii | 128.3 (3) |
C15—C16—C17 | 124.7 (17) | O37—Ho1—K1 | 47.5 (2) |
C15—C16—C24 | 118.8 (16) | O37—Ho1—C0AAii | 102.4 (4) |
C24—C16—C17 | 116.4 (16) | O37—Ho1—O1AAii | 77.1 (3) |
C18—C17—C16 | 119.6 (18) | O38—Ho1—O37 | 78.8 (3) |
C17—C18—C19 | 125.3 (18) | O38—Ho1—O41 | 74.4 (3) |
C18—C19—C23 | 115.1 (17) | O38—Ho1—O42ii | 149.3 (3) |
C20—C19—C18 | 127.4 (17) | O38—Ho1—O42 | 82.8 (3) |
C20—C19—C23 | 117.5 (16) | O38—Ho1—K1 | 126.1 (2) |
C21—C20—C19 | 120.0 (18) | O38—Ho1—C0AAii | 158.3 (4) |
C20—C21—C22 | 120.9 (18) | O38—Ho1—O1AAii | 142.7 (3) |
N4—C22—C21 | 120.8 (17) | O41—Ho1—O42ii | 95.6 (3) |
C24—C23—C19 | 120.7 (15) | O41—Ho1—K1 | 95.2 (2) |
N4—C23—C19 | 121.7 (15) | O41—Ho1—C0AAii | 84.6 (4) |
N4—C23—C24 | 117.6 (14) | O41—Ho1—O1AAii | 73.1 (3) |
C16—C24—C23 | 122.7 (15) | O42—Ho1—O41 | 75.0 (3) |
C16—C24—N3 | 123.1 (15) | O42—Ho1—O42ii | 66.6 (4) |
N3—C24—C23 | 114.1 (15) | O42—Ho1—K1 | 146.5 (2) |
N5—C25—C26 | 122.6 (13) | O42ii—Ho1—K1 | 83.0 (2) |
C27—C26—C25 | 120.4 (14) | O42—Ho1—C0AAii | 86.7 (4) |
C26—C27—C28 | 118.0 (15) | O42ii—Ho1—C0AAii | 26.4 (3) |
C27—C28—C29 | 122.7 (14) | O42—Ho1—O1AAii | 105.7 (3) |
C36—C28—C27 | 118.6 (13) | C0AAii—Ho1—K1 | 60.3 (3) |
C36—C28—C29 | 118.8 (13) | O1AAii—Ho1—O42ii | 52.5 (3) |
C30—C29—C28 | 119.7 (16) | O1AAii—Ho1—K1 | 41.5 (2) |
C29—C30—C31 | 121.9 (15) | O1AAii—Ho1—C0AAii | 26.1 (3) |
C32—C31—C30 | 124.4 (15) | O0AA—W1—O5 | 102.3 (4) |
C32—C31—C35 | 118.2 (15) | O0AA—W1—O6 | 103.7 (4) |
C35—C31—C30 | 117.4 (14) | O0AA—W1—O11 | 100.4 (4) |
C33—C32—C31 | 121.0 (16) | O0AA—W1—O12 | 103.1 (4) |
C32—C33—C34 | 118.4 (16) | O0AA—W1—O26 | 169.5 (4) |
N6—C34—C33 | 122.3 (15) | O0AA—W1—K0AA | 80.7 (3) |
C31—C35—C36 | 121.2 (14) | O5—W1—O11 | 84.1 (4) |
N6—C35—C31 | 122.5 (13) | O5—W1—O26 | 82.8 (3) |
N6—C35—C36 | 116.3 (12) | O5—W1—K0AA | 46.5 (3) |
C28—C36—C35 | 120.8 (12) | O6—W1—O5 | 85.2 (4) |
C28—C36—N5 | 124.1 (12) | O6—W1—O11 | 155.3 (4) |
N5—C36—C35 | 115.0 (12) | O6—W1—O26 | 85.8 (3) |
N7—C37—C38 | 123.6 (14) | O6—W1—K0AA | 130.4 (3) |
C39—C38—C37 | 118.9 (16) | O11—W1—O26 | 70.8 (3) |
C38—C39—C40 | 120.4 (15) | O11—W1—K0AA | 48.7 (3) |
C39—C40—C41 | 125.0 (13) | O12—W1—O5 | 154.3 (4) |
C48—C40—C39 | 115.6 (12) | O12—W1—O6 | 92.2 (4) |
C48—C40—C41 | 119.4 (13) | O12—W1—O11 | 87.8 (4) |
C42—C41—C40 | 120.6 (15) | O12—W1—O26 | 71.5 (3) |
C41—C42—C43 | 122.1 (14) | O12—W1—K0AA | 135.7 (3) |
C44—C43—C42 | 126.5 (14) | O26—W1—K0AA | 96.8 (2) |
C47—C43—C42 | 117.6 (14) | O2—W2—O4 | 102.7 (4) |
C47—C43—C44 | 115.8 (14) | O2—W2—O5 | 102.2 (4) |
C45—C44—C43 | 121.1 (14) | O2—W2—O9 | 102.4 (4) |
C44—C45—C46 | 118.6 (15) | O2—W2—O10 | 101.1 (4) |
N8—C46—C45 | 123.0 (14) | O2—W2—O28 | 171.3 (3) |
C43—C47—C48 | 121.3 (13) | O2—W2—K0AA | 81.6 (3) |
N8—C47—C43 | 122.6 (13) | O4—W2—O28 | 84.0 (3) |
N8—C47—C48 | 116.1 (12) | O4—W2—K0AA | 132.2 (3) |
C40—C48—C47 | 118.9 (12) | O5—W2—O4 | 85.8 (4) |
N7—C48—C40 | 123.7 (13) | O5—W2—O9 | 155.3 (4) |
N7—C48—C47 | 117.4 (13) | O5—W2—O10 | 88.5 (4) |
O45—C49—C50 | 116.2 (14) | O5—W2—O28 | 83.7 (3) |
O45—C49—O46 | 126.9 (14) | O5—W2—K0AA | 47.5 (3) |
O46—C49—C50 | 116.9 (14) | O9—W2—O4 | 86.8 (4) |
C49—C50—K1i | 83.7 (9) | O9—W2—O10 | 88.8 (4) |
O43—C51—C52 | 119 (2) | O9—W2—O28 | 72.1 (3) |
O43—C51—O44 | 122.8 (18) | O9—W2—K0AA | 139.5 (3) |
O44—C51—C52 | 118.2 (19) | O10—W2—O4 | 156.1 (4) |
O48—C53—C1AA | 119.7 (13) | O10—W2—O28 | 72.3 (3) |
O48—C53—O49 | 123.8 (13) | O10—W2—K0AA | 51.4 (3) |
O49—C53—C1AA | 116.3 (13) | O28—W2—K0AA | 98.1 (2) |
C53—C1AA—K0AA | 83.5 (9) | O3—W3—O4 | 102.8 (4) |
O50—C55—C56 | 118.4 (13) | O3—W3—O6 | 103.4 (4) |
O51—C55—C56 | 117.6 (12) | O3—W3—O7 | 102.3 (4) |
O51—C55—O50 | 124.0 (13) | O3—W3—O8 | 100.0 (4) |
C1—N1—C12 | 117.0 (13) | O3—W3—O27 | 168.9 (4) |
C1—N1—Cu1 | 130.1 (10) | O4—W3—O6 | 84.2 (4) |
C12—N1—Cu1 | 112.8 (9) | O4—W3—O27 | 84.6 (3) |
C10—N2—C11 | 118.0 (13) | O6—W3—O27 | 85.5 (3) |
C10—N2—Cu1 | 129.7 (11) | O7—W3—O4 | 154.9 (4) |
C11—N2—Cu1 | 112.3 (9) | O7—W3—O6 | 88.0 (4) |
C13—N3—C24 | 116.5 (14) | O7—W3—O8 | 89.4 (4) |
C13—N3—Cu2 | 129.3 (11) | O7—W3—O27 | 71.0 (3) |
C24—N3—Cu2 | 114.2 (10) | O8—W3—O4 | 88.3 (4) |
C22—N4—C23 | 119.1 (14) | O8—W3—O6 | 156.4 (4) |
C22—N4—Cu2 | 129.0 (12) | O8—W3—O27 | 71.6 (3) |
C23—N4—Cu2 | 111.9 (10) | O7—W4—O27 | 69.5 (3) |
C25—N5—C36 | 116.2 (12) | O13—W4—O7 | 99.2 (4) |
C25—N5—Cu3 | 131.0 (9) | O13—W4—O14 | 102.1 (4) |
C36—N5—Cu3 | 112.7 (9) | O13—W4—O25 | 102.3 (4) |
C34—N6—C35 | 117.6 (12) | O13—W4—O27 | 166.4 (4) |
C34—N6—Cu3 | 129.6 (10) | O13—W4—O35 | 104.5 (4) |
C35—N6—Cu3 | 112.8 (9) | O14—W4—O7 | 83.3 (4) |
C37—N7—C48 | 117.6 (12) | O14—W4—O27 | 69.9 (3) |
C37—N7—Cu4 | 130.8 (10) | O25—W4—O7 | 84.8 (4) |
C48—N7—Cu4 | 111.2 (9) | O25—W4—O14 | 154.2 (4) |
C46—N8—C47 | 118.9 (12) | O25—W4—O27 | 84.5 (3) |
C46—N8—Cu4 | 129.0 (10) | O35—W4—O7 | 156.3 (4) |
C47—N8—Cu4 | 111.9 (9) | O35—W4—O14 | 91.2 (4) |
W1—O0AA—Cu3 | 133.4 (5) | O35—W4—O25 | 90.6 (4) |
W2—O4—W3 | 152.8 (5) | O35—W4—O27 | 87.0 (3) |
W1—O5—K0AA | 104.3 (4) | O8—W5—O27 | 72.5 (3) |
W2—O5—W1 | 152.3 (5) | O14—W5—O8 | 87.0 (4) |
W2—O5—K0AA | 103.2 (4) | O14—W5—O16 | 156.8 (4) |
W1—O6—W3 | 153.0 (5) | O14—W5—O27 | 71.9 (3) |
W3—O7—W4 | 127.1 (4) | O15—W5—O8 | 100.2 (4) |
W3—O8—W5 | 124.3 (5) | O15—W5—O14 | 100.6 (4) |
W2—O9—W6 | 123.7 (5) | O15—W5—O16 | 102.2 (4) |
W2—O10—W7 | 123.7 (5) | O15—W5—O27 | 169.5 (4) |
W2—O10—K0AA | 98.7 (3) | O15—W5—O30 | 104.0 (4) |
W7—O10—K0AA | 107.8 (4) | O16—W5—O8 | 84.8 (4) |
W1—O11—K0AA | 101.5 (4) | O16—W5—O27 | 84.9 (3) |
W8—O11—W1 | 124.6 (5) | O30—W5—O8 | 155.5 (4) |
W8—O11—K0AA | 107.9 (4) | O30—W5—O14 | 92.9 (4) |
W1—O12—W9 | 125.9 (4) | O30—W5—O16 | 85.7 (4) |
W5—O14—W4 | 125.2 (5) | O30—W5—O27 | 84.1 (3) |
W6—O16—W5 | 148.4 (5) | O9—W6—O28 | 71.9 (3) |
W7—O18—W6 | 123.1 (4) | O16—W6—O9 | 87.7 (4) |
W7—O20—W8 | 150.2 (5) | O16—W6—O18 | 157.9 (4) |
W7—O20—K0AA | 105.7 (4) | O16—W6—O28 | 86.0 (3) |
W8—O20—K0AA | 101.8 (3) | O17—W6—O9 | 99.4 (4) |
W8—O23—K1 | 101.3 (3) | O17—W6—O16 | 103.1 (4) |
W8—O23—W9 | 125.1 (5) | O17—W6—O18 | 98.6 (4) |
W9—O23—K1 | 100.2 (3) | O17—W6—O28 | 167.4 (4) |
W9—O25—W4 | 144.3 (5) | O17—W6—O31 | 105.0 (4) |
As1—O26—W1 | 125.1 (5) | O18—W6—O9 | 84.3 (4) |
As1—O26—W8 | 122.9 (4) | O18—W6—O28 | 71.9 (3) |
As1—O26—W9 | 122.4 (4) | O31—W6—O9 | 155.5 (4) |
W8—O26—W1 | 91.4 (3) | O31—W6—O16 | 88.3 (4) |
W8—O26—W9 | 93.5 (3) | O31—W6—O18 | 90.4 (4) |
W9—O26—W1 | 92.7 (3) | O31—W6—O28 | 83.7 (3) |
As1—O27—W3 | 125.2 (4) | O10—W7—O28 | 71.8 (3) |
As1—O27—W4 | 122.4 (4) | O10—W7—K0AA | 44.6 (3) |
As1—O27—W5 | 123.3 (4) | O18—W7—O10 | 84.9 (4) |
W4—O27—W3 | 92.4 (3) | O18—W7—O20 | 156.5 (4) |
W5—O27—W3 | 91.5 (3) | O18—W7—O28 | 72.4 (3) |
W5—O27—W4 | 92.9 (3) | O18—W7—K0AA | 129.2 (3) |
As1—O28—W2 | 126.0 (4) | O19—W7—O10 | 100.0 (4) |
As1—O28—W6 | 121.7 (4) | O19—W7—O18 | 100.0 (4) |
As1—O28—W7 | 123.2 (4) | O19—W7—O20 | 102.8 (4) |
W6—O28—W2 | 92.2 (3) | O19—W7—O28 | 169.0 (4) |
W6—O28—W7 | 92.2 (3) | O19—W7—O32 | 104.9 (4) |
W7—O28—W2 | 92.2 (3) | O19—W7—K0AA | 87.2 (3) |
As1—O29—W10 | 123.7 (4) | O20—W7—O10 | 85.8 (4) |
As1—O29—W11 | 124.5 (4) | O20—W7—O28 | 84.2 (3) |
W10—O29—W11 | 93.1 (3) | O20—W7—K0AA | 47.3 (3) |
W5—O30—W11 | 157.0 (5) | O28—W7—K0AA | 91.5 (2) |
W6—O31—W11 | 153.7 (5) | O32—W7—O10 | 155.0 (4) |
W7—O32—W10 | 154.1 (5) | O32—W7—O18 | 92.4 (4) |
W8—O33—K1 | 103.8 (3) | O32—W7—O20 | 87.1 (4) |
W8—O33—W10 | 155.5 (5) | O32—W7—O28 | 83.7 (3) |
W10—O33—K1 | 98.7 (3) | O32—W7—K0AA | 134.4 (3) |
Ho1—O34—K1 | 95.0 (3) | O11—W8—O20 | 88.0 (4) |
W9—O34—K1 | 106.8 (4) | O11—W8—O23 | 87.7 (4) |
W9—O34—Ho1 | 158.1 (5) | O11—W8—O26 | 73.0 (3) |
W4—O35—Ho1 | 161.0 (5) | O11—W8—K1 | 137.6 (3) |
Ho1—O37—K1 | 97.1 (3) | O11—W8—K0AA | 44.8 (3) |
W10—O37—K1 | 105.6 (4) | O20—W8—O26 | 86.4 (3) |
W10—O37—Ho1 | 133.0 (4) | O20—W8—K1 | 132.6 (3) |
W11—O38—Ho1 | 132.6 (5) | O20—W8—K0AA | 49.9 (3) |
W11—O39—Cu1 | 149.0 (5) | O21—W8—O11 | 100.1 (4) |
W10—O40—W11 | 121.6 (4) | O21—W8—O20 | 101.5 (4) |
Ho1—O42—Ho1ii | 113.4 (4) | O21—W8—O23 | 101.0 (4) |
C0AA—O42—Ho1 | 130.7 (9) | O21—W8—O26 | 169.5 (4) |
C0AA—O42—Ho1ii | 92.3 (8) | O21—W8—O33 | 103.3 (4) |
C51—O43—Cu1 | 128.9 (12) | O21—W8—K1 | 84.8 (3) |
C51—O44—Cu2 | 128.7 (12) | O21—W8—K0AA | 85.5 (3) |
C49—O45—K1i | 115.4 (9) | O23—W8—O20 | 157.5 (4) |
C49—O45—Cu2 | 129.0 (10) | O23—W8—O26 | 71.3 (3) |
Cu2—O45—K1i | 110.0 (4) | O23—W8—K1 | 50.4 (3) |
C49—O46—Cu1 | 124.4 (10) | O23—W8—K0AA | 132.1 (3) |
Cu2—O47—K1i | 100.9 (4) | O26—W8—K1 | 94.9 (2) |
C53—O48—Cu3 | 128.4 (9) | O26—W8—K0AA | 94.6 (2) |
C53—O48—K0AA | 108.5 (8) | O33—W8—O11 | 156.4 (4) |
Cu3—O48—K0AA | 122.5 (4) | O33—W8—O20 | 85.0 (4) |
C53—O49—Cu4 | 127.3 (10) | O33—W8—O23 | 90.2 (4) |
C55—O50—Cu3 | 124.4 (9) | O33—W8—O26 | 84.1 (3) |
C55—O51—Cu4 | 130.9 (9) | O33—W8—K1 | 48.3 (3) |
C50iv—K1—W9 | 95.3 (3) | O33—W8—K0AA | 134.8 (3) |
C50iv—K1—W10 | 119.1 (3) | K1—W8—K0AA | 170.33 (12) |
O23—K1—C50iv | 71.3 (3) | O12—W9—O26 | 69.8 (3) |
O23—K1—W9 | 29.16 (16) | O12—W9—K1 | 132.4 (3) |
O23—K1—W10 | 78.38 (18) | O23—W9—O12 | 82.0 (4) |
O33—K1—C50iv | 93.5 (3) | O23—W9—O26 | 70.0 (3) |
O33—K1—O23 | 52.2 (2) | O23—W9—K1 | 50.7 (3) |
O33—K1—O34 | 64.8 (2) | O24—W9—O12 | 98.3 (4) |
O33—K1—W9 | 64.59 (17) | O24—W9—O23 | 101.9 (4) |
O33—K1—W10 | 29.95 (17) | O24—W9—O25 | 102.3 (4) |
O34—K1—C50iv | 120.5 (3) | O24—W9—O26 | 166.1 (4) |
O34—K1—O23 | 51.2 (2) | O24—W9—O34 | 104.5 (4) |
O34—K1—W9 | 25.29 (16) | O24—W9—K1 | 88.3 (3) |
O34—K1—W10 | 67.07 (17) | O25—W9—O12 | 84.3 (4) |
O37—K1—C50iv | 145.4 (3) | O25—W9—O23 | 153.6 (4) |
O37—K1—O23 | 91.5 (3) | O25—W9—O26 | 84.1 (3) |
O37—K1—O33 | 53.4 (2) | O25—W9—K1 | 140.3 (3) |
O37—K1—O34 | 58.9 (2) | O26—W9—K1 | 94.6 (2) |
O37—K1—W9 | 80.22 (18) | O34—W9—O12 | 157.1 (4) |
O37—K1—W10 | 26.35 (17) | O34—W9—O23 | 91.4 (4) |
O45iv—K1—C50iv | 42.7 (3) | O34—W9—O25 | 92.5 (4) |
O45iv—K1—O23 | 95.1 (3) | O34—W9—O26 | 87.3 (3) |
O45iv—K1—O33 | 80.9 (3) | O34—W9—K1 | 47.9 (3) |
O45iv—K1—O34 | 141.9 (3) | O29—W10—K1 | 97.9 (2) |
O45iv—K1—O37 | 113.3 (3) | O32—W10—O29 | 82.5 (3) |
O45iv—K1—O47iv | 60.4 (3) | O32—W10—K1 | 131.9 (3) |
O45iv—K1—O55iii | 70.1 (3) | O33—W10—O29 | 85.3 (3) |
O45iv—K1—W9 | 124.3 (2) | O33—W10—O32 | 81.0 (4) |
O45iv—K1—W10 | 91.6 (2) | O33—W10—K1 | 51.3 (3) |
O45iv—K1—O6AAiv | 106.0 (3) | O36—W10—O29 | 172.4 (4) |
O47iv—K1—C50iv | 102.1 (3) | O36—W10—O32 | 96.9 (4) |
O47iv—K1—O23 | 134.0 (3) | O36—W10—O33 | 102.2 (4) |
O47iv—K1—O33 | 84.0 (3) | O36—W10—O37 | 102.1 (4) |
O47iv—K1—O34 | 127.1 (3) | O36—W10—O40 | 100.0 (4) |
O47iv—K1—O37 | 68.2 (3) | O36—W10—K1 | 88.2 (3) |
O47iv—K1—O55iii | 68.8 (3) | O37—W10—O29 | 78.9 (3) |
O47iv—K1—W9 | 145.0 (2) | O37—W10—O32 | 160.9 (3) |
O47iv—K1—W10 | 65.3 (2) | O37—W10—O33 | 93.2 (4) |
O55iii—K1—C50iv | 75.6 (4) | O37—W10—O40 | 93.8 (4) |
O55iii—K1—O23 | 142.9 (3) | O37—W10—K1 | 48.0 (3) |
O55iii—K1—O33 | 147.2 (3) | O40—W10—O29 | 72.4 (3) |
O55iii—K1—O34 | 147.1 (3) | O40—W10—O32 | 84.6 (4) |
O55iii—K1—O37 | 125.5 (3) | O40—W10—O33 | 154.8 (4) |
O55iii—K1—W9 | 145.8 (3) | O40—W10—K1 | 141.7 (3) |
O55iii—K1—W10 | 133.7 (3) | O30—W11—O29 | 83.4 (3) |
W10—K1—W9 | 79.73 (8) | O30—W11—O31 | 80.8 (4) |
O1AAii—K1—C50iv | 150.5 (3) | O30—W11—O40 | 153.4 (4) |
O1AAii—K1—O23 | 110.2 (3) | O31—W11—O29 | 81.8 (3) |
O1AAii—K1—O33 | 110.8 (3) | O38—W11—O29 | 79.2 (4) |
O1AAii—K1—O34 | 60.6 (3) | O38—W11—O30 | 92.8 (4) |
O1AAii—K1—O37 | 63.2 (3) | O38—W11—O31 | 160.6 (4) |
O1AAii—K1—O45iv | 154.3 (3) | O38—W11—O40 | 92.9 (4) |
O1AAii—K1—O47iv | 97.0 (3) | O39—W11—O29 | 173.2 (3) |
O1AAii—K1—O55iii | 91.0 (4) | O39—W11—O30 | 103.0 (4) |
O1AAii—K1—W9 | 81.1 (2) | O39—W11—O31 | 96.8 (4) |
O1AAii—K1—W10 | 89.3 (2) | O39—W11—O38 | 102.5 (4) |
O1AAii—K1—O6AAiv | 87.2 (3) | O39—W11—O40 | 101.2 (4) |
O6AAiv—K1—C50iv | 65.0 (3) | O40—W11—O29 | 72.1 (3) |
O6AAiv—K1—O23 | 70.7 (3) | O40—W11—O31 | 85.4 (4) |
O6AAiv—K1—O33 | 122.9 (3) | O42—C0AA—C54 | 121.2 (13) |
O6AAiv—K1—O34 | 81.4 (3) | O42—C0AA—Ho1ii | 61.3 (7) |
O6AAiv—K1—O37 | 138.2 (3) | C54—C0AA—Ho1ii | 174.5 (11) |
O6AAiv—K1—O47iv | 149.2 (4) | O1AA—C0AA—O42 | 119.9 (13) |
O6AAiv—K1—O55iii | 80.7 (4) | O1AA—C0AA—C54 | 118.8 (13) |
O6AAiv—K1—W9 | 65.8 (3) | O1AA—C0AA—Ho1ii | 58.8 (7) |
O6AAiv—K1—W10 | 145.5 (3) | Ho1ii—O1AA—K1ii | 101.8 (3) |
N1—Cu1—N2 | 82.8 (5) | C0AA—O1AA—K1ii | 125.1 (9) |
N1—Cu1—O39 | 91.0 (4) | C0AA—O1AA—Ho1ii | 95.1 (8) |
N1—Cu1—Cu2 | 101.4 (4) | C1AA—K0AA—W1 | 97.2 (3) |
N2—Cu1—O39 | 106.8 (4) | C1AA—K0AA—W2 | 152.0 (3) |
N2—Cu1—Cu2 | 83.9 (3) | C1AA—K0AA—W7 | 115.3 (3) |
O39—Cu1—Cu2 | 164.6 (2) | C1AA—K0AA—W8 | 73.4 (3) |
O43—Cu1—N1 | 174.8 (4) | O5—K0AA—C1AA | 125.6 (4) |
O43—Cu1—N2 | 92.0 (5) | O5—K0AA—O10 | 53.9 (3) |
O43—Cu1—O39 | 90.3 (4) | O5—K0AA—O11 | 53.1 (3) |
O43—Cu1—O46 | 92.8 (4) | O5—K0AA—O20 | 63.5 (3) |
O43—Cu1—Cu2 | 78.1 (3) | O5—K0AA—O48 | 96.3 (3) |
O46—Cu1—N1 | 92.3 (5) | O5—K0AA—W1 | 29.25 (19) |
O46—Cu1—N2 | 161.5 (5) | O5—K0AA—W2 | 29.33 (19) |
O46—Cu1—O39 | 91.0 (4) | O5—K0AA—W7 | 64.3 (2) |
O46—Cu1—Cu2 | 79.6 (3) | O5—K0AA—W8 | 63.9 (2) |
N3—Cu2—N4 | 82.1 (5) | O5—K0AA—O1BA | 103.4 (6) |
N3—Cu2—O47 | 103.4 (5) | O10—K0AA—C1AA | 142.9 (4) |
N3—Cu2—K1i | 102.4 (4) | O10—K0AA—O20 | 51.5 (3) |
N3—Cu2—Cu1 | 88.1 (4) | O10—K0AA—O48 | 147.8 (4) |
N4—Cu2—O47 | 89.7 (4) | O10—K0AA—W1 | 80.0 (2) |
N4—Cu2—K1i | 135.6 (4) | O10—K0AA—W2 | 29.89 (17) |
N4—Cu2—Cu1 | 106.3 (4) | O10—K0AA—W7 | 27.61 (18) |
O44—Cu2—N3 | 162.2 (5) | O10—K0AA—W8 | 76.3 (2) |
O44—Cu2—N4 | 91.8 (5) | O11—K0AA—C1AA | 73.4 (4) |
O44—Cu2—O45 | 92.5 (5) | O11—K0AA—O10 | 89.0 (3) |
O44—Cu2—O47 | 93.2 (5) | O11—K0AA—O20 | 52.2 (3) |
O44—Cu2—K1i | 93.7 (3) | O11—K0AA—O48 | 60.5 (3) |
O44—Cu2—Cu1 | 77.5 (4) | O11—K0AA—W1 | 29.80 (18) |
O45—Cu2—N3 | 94.1 (5) | O11—K0AA—W2 | 79.0 (2) |
O45—Cu2—N4 | 175.4 (5) | O11—K0AA—W7 | 75.9 (2) |
O45—Cu2—O47 | 88.6 (4) | O11—K0AA—W8 | 27.31 (17) |
O45—Cu2—K1i | 42.5 (3) | O11—K0AA—O1BA | 144.1 (6) |
O45—Cu2—Cu1 | 76.1 (3) | O20—K0AA—C1AA | 93.2 (4) |
O47—Cu2—K1i | 46.1 (3) | O20—K0AA—W1 | 66.9 (2) |
O47—Cu2—Cu1 | 161.6 (3) | O20—K0AA—W2 | 65.6 (2) |
Cu1—Cu2—K1i | 117.83 (8) | O20—K0AA—W7 | 26.96 (17) |
N5—Cu3—O0AA | 86.2 (4) | O20—K0AA—W8 | 28.26 (17) |
N5—Cu3—Cu4 | 97.8 (3) | O48—K0AA—C1AA | 42.1 (3) |
N6—Cu3—N5 | 83.0 (5) | O48—K0AA—O20 | 107.7 (3) |
N6—Cu3—O0AA | 93.3 (4) | O48—K0AA—W1 | 68.4 (2) |
N6—Cu3—Cu4 | 95.1 (3) | O48—K0AA—W2 | 124.7 (3) |
O0AA—Cu3—Cu4 | 171.0 (2) | O48—K0AA—W7 | 134.4 (3) |
O48—Cu3—N5 | 93.0 (4) | O48—K0AA—W8 | 79.5 (2) |
O48—Cu3—N6 | 171.0 (5) | W1—K0AA—W7 | 80.70 (14) |
O48—Cu3—O0AA | 94.5 (3) | W1—K0AA—W8 | 51.90 (9) |
O48—Cu3—Cu4 | 77.3 (3) | W2—K0AA—W1 | 58.54 (10) |
O50—Cu3—N5 | 175.9 (4) | W2—K0AA—W7 | 51.62 (9) |
O50—Cu3—N6 | 93.4 (4) | W2—K0AA—W8 | 79.95 (14) |
O50—Cu3—O0AA | 95.9 (4) | W8—K0AA—W7 | 54.91 (9) |
O50—Cu3—O48 | 90.3 (4) | O0BA—K0AA—C1AA | 116.7 (6) |
O50—Cu3—Cu4 | 80.7 (3) | O0BA—K0AA—O5 | 72.3 (5) |
N7—Cu4—O52 | 106.5 (5) | O0BA—K0AA—O10 | 98.8 (5) |
N7—Cu4—Cu3 | 88.9 (3) | O0BA—K0AA—O11 | 103.6 (5) |
N8—Cu4—N7 | 82.3 (4) | O0BA—K0AA—O20 | 135.6 (6) |
N8—Cu4—O52 | 96.5 (4) | O0BA—K0AA—O48 | 80.3 (5) |
N8—Cu4—Cu3 | 97.0 (3) | O0BA—K0AA—W1 | 77.0 (5) |
O49—Cu4—N7 | 91.2 (4) | O0BA—K0AA—W2 | 74.1 (5) |
O49—Cu4—N8 | 171.3 (4) | O0BA—K0AA—W7 | 125.2 (5) |
O49—Cu4—O51 | 91.9 (4) | O0BA—K0AA—W8 | 128.8 (5) |
O49—Cu4—O52 | 91.0 (4) | O0BA—K0AA—O1BA | 91.5 (7) |
O49—Cu4—Cu3 | 76.9 (3) | O1BA—K0AA—C1AA | 128.1 (6) |
O51—Cu4—N7 | 162.8 (4) | O1BA—K0AA—O10 | 56.2 (6) |
O51—Cu4—N8 | 92.7 (4) | O1BA—K0AA—O20 | 94.5 (6) |
O51—Cu4—O52 | 90.4 (4) | O1BA—K0AA—O48 | 155.3 (6) |
O51—Cu4—Cu3 | 75.4 (3) | O1BA—K0AA—W1 | 132.7 (6) |
O52—Cu4—Cu3 | 160.7 (3) | O1BA—K0AA—W2 | 74.1 (5) |
O27—As1—O26 | 107.5 (4) | O1BA—K0AA—W7 | 68.9 (5) |
O27—As1—O28 | 108.1 (4) | O1BA—K0AA—W8 | 122.6 (5) |
O28—As1—O26 | 107.4 (4) | | |
Symmetry codes: (i) x, y+1, z; (ii) −x+1/2, −y+1/2, −z+1/2; (iii) −x+1/2, −y−1/2, −z+1/2; (iv) x, y−1, z. |
Crystal data top
K2{[Cu2(H2O)(C12H8N2)2(C2H3O2)2]4[Eu2(H2O)2(C2H3O2)2
(AsW11O39)2]}·24H2O | F(000) = 16076 |
Mr = 8868.59 | Dx = 2.965 Mg m−3 |
Monoclinic, I2/a | Mo Kα radiation, λ = 0.71073 Å |
a = 30.581 (2) Å | Cell parameters from 5360 reflections |
b = 14.1638 (6) Å | θ = 2.9–24.5° |
c = 48.299 (3) Å | µ = 14.83 mm−1 |
β = 108.273 (7)° | T = 140 K |
V = 19865 (2) Å3 | Block, blue |
Z = 4 | 0.09 × 0.07 × 0.01 mm |
Data collection top
Agulent Xcalibur Sapphire3 diffractometer | 18853 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 9768 reflections with I > 2σ(I) |
Detector resolution: 15.9853 pixels mm-1 | Rint = 0.247 |
ω scans | θmax = 25.7°, θmin = 2.9° |
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2013) | h = −37→37 |
Tmin = 0.664, Tmax = 1.000 | k = −17→17 |
126680 measured reflections | l = −58→58 |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.087 | H-atom parameters constrained |
wR(F2) = 0.183 | w = 1/[σ2(Fo2) + (0.0242P)2 + 52.5653P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
18853 reflections | Δρmax = 3.76 e Å−3 |
690 parameters | Δρmin = −2.33 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.2859 (10) | 0.609 (2) | 0.1094 (6) | 0.034 (8)* | |
H1 | 0.263962 | 0.604289 | 0.118957 | 0.041* | |
C2 | 0.2723 (11) | 0.620 (2) | 0.0798 (6) | 0.037 (8)* | |
H2 | 0.240900 | 0.622187 | 0.069832 | 0.045* | |
C3 | 0.3022 (11) | 0.629 (2) | 0.0641 (7) | 0.049 (10)* | |
H3 | 0.291601 | 0.636779 | 0.043966 | 0.059* | |
C4 | 0.3486 (11) | 0.626 (2) | 0.0790 (7) | 0.044 (9)* | |
C5 | 0.3837 (11) | 0.641 (2) | 0.0672 (7) | 0.041 (9)* | |
H5 | 0.375621 | 0.656057 | 0.047527 | 0.049* | |
C6 | 0.4256 (11) | 0.636 (2) | 0.0812 (7) | 0.041 (9)* | |
H6 | 0.446704 | 0.638027 | 0.070969 | 0.050* | |
C7 | 0.4428 (10) | 0.627 (2) | 0.1127 (6) | 0.035 (8)* | |
C8 | 0.4897 (11) | 0.634 (2) | 0.1304 (7) | 0.047 (9)* | |
H8 | 0.513712 | 0.645295 | 0.122885 | 0.056* | |
C9 | 0.4960 (11) | 0.621 (2) | 0.1589 (7) | 0.047 (9)* | |
H9 | 0.526332 | 0.621977 | 0.171135 | 0.057* | |
C10 | 0.4617 (10) | 0.606 (2) | 0.1723 (7) | 0.041 (9)* | |
H10 | 0.469094 | 0.600804 | 0.192389 | 0.049* | |
C11 | 0.4088 (11) | 0.616 (2) | 0.1257 (7) | 0.044 (9)* | |
C12 | 0.3616 (11) | 0.613 (2) | 0.1091 (7) | 0.046 (9)* | |
C13 | 0.3328 (9) | 0.8365 (18) | 0.1252 (6) | 0.023 (7)* | |
H13 | 0.305091 | 0.825404 | 0.128853 | 0.028* | |
C14 | 0.3298 (12) | 0.860 (2) | 0.0959 (7) | 0.051 (10)* | |
H14 | 0.302030 | 0.861618 | 0.080764 | 0.061* | |
C15 | 0.3717 (12) | 0.880 (2) | 0.0919 (8) | 0.056 (10)* | |
H15 | 0.371614 | 0.895768 | 0.073171 | 0.067* | |
C16 | 0.4141 (12) | 0.877 (2) | 0.1139 (7) | 0.053 (10)* | |
C17 | 0.4584 (11) | 0.896 (2) | 0.1103 (7) | 0.044 (9)* | |
H17 | 0.461815 | 0.911150 | 0.092400 | 0.052* | |
C18 | 0.4958 (12) | 0.889 (2) | 0.1358 (7) | 0.056 (10)* | |
H18 | 0.523816 | 0.905644 | 0.133320 | 0.067* | |
C19 | 0.4992 (13) | 0.864 (3) | 0.1632 (8) | 0.060 (11)* | |
C20 | 0.5352 (14) | 0.857 (3) | 0.1888 (8) | 0.070 (12)* | |
H20 | 0.564793 | 0.873617 | 0.189183 | 0.084* | |
C21 | 0.5281 (13) | 0.828 (3) | 0.2123 (8) | 0.068 (12)* | |
H21 | 0.553605 | 0.825453 | 0.228981 | 0.082* | |
C22 | 0.4858 (11) | 0.800 (2) | 0.2153 (7) | 0.047 (9)* | |
H22 | 0.483754 | 0.773413 | 0.232373 | 0.056* | |
C23 | 0.4541 (12) | 0.841 (2) | 0.1658 (7) | 0.051 (10)* | |
C24 | 0.4110 (10) | 0.849 (2) | 0.1402 (7) | 0.036 (8)* | |
C25 | 0.1016 (9) | −0.2041 (18) | 0.1285 (6) | 0.024 (7)* | |
H25 | 0.124728 | −0.215844 | 0.120218 | 0.029* | |
C26 | 0.1118 (9) | −0.2082 (19) | 0.1580 (6) | 0.026 (7)* | |
H26 | 0.141770 | −0.223011 | 0.169223 | 0.031* | |
C27 | 0.0807 (9) | −0.192 (2) | 0.1713 (6) | 0.031 (8)* | |
H27 | 0.089472 | −0.192394 | 0.191568 | 0.038* | |
C28 | 0.0372 (8) | −0.1755 (17) | 0.1560 (5) | 0.013 (6)* | |
C29 | −0.0023 (11) | −0.154 (2) | 0.1663 (8) | 0.054 (10)* | |
H29 | 0.003366 | −0.149799 | 0.186374 | 0.065* | |
C30 | −0.0461 (10) | −0.141 (2) | 0.1488 (6) | 0.031 (8)* | |
H30 | −0.069269 | −0.132887 | 0.157336 | 0.038* | |
C31 | −0.0577 (9) | −0.1392 (18) | 0.1185 (5) | 0.017 (6)* | |
C32 | −0.1014 (12) | −0.119 (2) | 0.0968 (7) | 0.051 (10)* | |
H32 | −0.126646 | −0.104009 | 0.102750 | 0.061* | |
C33 | −0.1060 (10) | −0.1228 (19) | 0.0684 (6) | 0.032 (8)* | |
H33 | −0.135382 | −0.117477 | 0.055006 | 0.038* | |
C34 | −0.0692 (9) | −0.1340 (18) | 0.0580 (6) | 0.020 (7)* | |
H34 | −0.073867 | −0.131344 | 0.038005 | 0.024* | |
C35 | −0.0185 (8) | −0.1487 (16) | 0.1065 (5) | 0.009 (5)* | |
C36 | 0.0254 (8) | −0.1678 (17) | 0.1245 (5) | 0.011 (6)* | |
C37 | 0.0555 (9) | −0.4141 (18) | 0.1173 (5) | 0.020 (7)* | |
H37 | 0.084080 | −0.422691 | 0.114663 | 0.024* | |
C38 | 0.0555 (10) | −0.4204 (19) | 0.1461 (6) | 0.028 (7)* | |
H38 | 0.082059 | −0.433849 | 0.161393 | 0.034* | |
C39 | 0.0142 (10) | −0.406 (2) | 0.1503 (7) | 0.037 (8)* | |
H39 | 0.012806 | −0.404617 | 0.169261 | 0.045* | |
C40 | −0.0247 (10) | −0.393 (2) | 0.1280 (6) | 0.034 (8)* | |
C41 | −0.0708 (10) | −0.382 (2) | 0.1290 (7) | 0.041 (9)* | |
H41 | −0.074901 | −0.383132 | 0.147304 | 0.049* | |
C42 | −0.1063 (9) | −0.3698 (18) | 0.1073 (6) | 0.023 (7)* | |
H42 | −0.134665 | −0.363068 | 0.110295 | 0.028* | |
C43 | −0.1040 (10) | −0.366 (2) | 0.0766 (6) | 0.032 (8)* | |
C44 | −0.1419 (10) | −0.359 (2) | 0.0502 (6) | 0.033 (8)* | |
H44 | −0.172131 | −0.356804 | 0.050540 | 0.039* | |
C45 | −0.1322 (10) | −0.3562 (19) | 0.0249 (6) | 0.029 (7)* | |
H45 | −0.156051 | −0.351540 | 0.007411 | 0.035* | |
C46 | −0.0878 (9) | −0.3600 (19) | 0.0245 (6) | 0.029 (7)* | |
H46 | −0.082288 | −0.356845 | 0.006678 | 0.035* | |
C47 | −0.0596 (10) | −0.378 (2) | 0.0748 (6) | 0.027 (7)* | |
C48 | −0.0186 (10) | −0.386 (2) | 0.0989 (6) | 0.028 (7)* | |
C49 | 0.2912 (9) | 0.698 (2) | 0.1792 (6) | 0.023 (7)* | |
C50 | 0.2430 (9) | 0.709 (2) | 0.1811 (6) | 0.034 (8)* | |
H50A | 0.244745 | 0.732420 | 0.200126 | 0.051* | |
H50B | 0.227435 | 0.649671 | 0.177813 | 0.051* | |
H50C | 0.226278 | 0.753812 | 0.166613 | 0.051* | |
C51 | 0.4033 (12) | 0.626 (3) | 0.2268 (7) | 0.051 (10)* | |
C52 | 0.4199 (12) | 0.587 (3) | 0.2571 (7) | 0.072 (12)* | |
H52A | 0.412405 | 0.521265 | 0.256680 | 0.108* | |
H52B | 0.405296 | 0.620168 | 0.269198 | 0.108* | |
H52C | 0.452693 | 0.594933 | 0.264945 | 0.108* | |
C53 | 0.1046 (10) | −0.290 (2) | 0.0632 (6) | 0.030 (7)* | |
C1AA | 0.1549 (10) | −0.305 (2) | 0.0666 (7) | 0.049 (9)* | |
H1AA | 0.159086 | −0.306269 | 0.047709 | 0.074* | 0.5 |
H1AB | 0.165059 | −0.363828 | 0.076385 | 0.074* | |
H1AC | 0.172602 | −0.254232 | 0.077863 | 0.074* | |
C55 | 0.0010 (9) | −0.217 (2) | 0.0082 (6) | 0.022 (7)* | |
C56 | −0.0057 (11) | −0.191 (2) | −0.0229 (6) | 0.047 (9)* | |
H56A | −0.026402 | −0.138257 | −0.028256 | 0.071* | |
H56B | −0.018433 | −0.243728 | −0.035271 | 0.071* | |
H56C | 0.023426 | −0.174118 | −0.025105 | 0.071* | |
N1 | 0.3304 (7) | 0.6057 (15) | 0.1246 (5) | 0.025 (6)* | |
N2 | 0.4169 (7) | 0.6010 (15) | 0.1545 (5) | 0.025 (6)* | |
N3 | 0.3710 (8) | 0.8290 (17) | 0.1480 (5) | 0.035 (7)* | |
N4 | 0.4471 (9) | 0.8155 (18) | 0.1912 (5) | 0.041 (7)* | |
N5 | 0.0595 (7) | −0.1835 (14) | 0.1113 (4) | 0.014 (5)* | |
N6 | −0.0255 (8) | −0.1491 (17) | 0.0768 (5) | 0.036 (7)* | |
N7 | 0.0209 (7) | −0.3975 (15) | 0.0930 (5) | 0.023 (6)* | |
N8 | −0.0523 (7) | −0.3678 (15) | 0.0486 (5) | 0.024 (6)* | |
O1 | 0.0536 (6) | −0.0092 (14) | 0.0766 (4) | 0.036 (5)* | |
O1AA | 0.1101 (6) | 0.1903 (13) | 0.0122 (4) | 0.030 (5)* | |
O3 | 0.0345 (6) | 0.3453 (12) | 0.0772 (4) | 0.023 (4)* | |
O4 | 0.1164 (6) | 0.2788 (12) | 0.0662 (3) | 0.020 (4)* | |
O5 | 0.1266 (6) | 0.1010 (13) | 0.0658 (4) | 0.032 (5)* | |
O6 | 0.0830 (6) | 0.1740 (12) | 0.0995 (4) | 0.024 (5)* | |
O7 | 0.0898 (6) | 0.3189 (13) | 0.1349 (4) | 0.032 (5)* | |
O8 | 0.1205 (6) | 0.4271 (12) | 0.1004 (4) | 0.022 (4)* | |
O9 | 0.1838 (6) | 0.3035 (12) | 0.0439 (4) | 0.025 (5)* | |
O10 | 0.1978 (6) | 0.1172 (12) | 0.0447 (4) | 0.025 (5)* | |
O11 | 0.1468 (6) | −0.0524 (13) | 0.0988 (4) | 0.030 (5)* | |
O12 | 0.1063 (6) | 0.0226 (12) | 0.1350 (4) | 0.022 (4)* | |
O13 | 0.1192 (6) | 0.3457 (13) | 0.1966 (4) | 0.029 (5)* | |
O14 | 0.1609 (6) | 0.4316 (12) | 0.1578 (4) | 0.026 (5)* | |
O15 | 0.1851 (6) | 0.5708 (12) | 0.1241 (4) | 0.026 (5)* | |
O16 | 0.2026 (5) | 0.4158 (11) | 0.0928 (3) | 0.016 (4)* | |
O17 | 0.2616 (6) | 0.4220 (12) | 0.0571 (4) | 0.024 (5)* | |
O18 | 0.2682 (6) | 0.2285 (12) | 0.0652 (4) | 0.022 (4)* | |
O19 | 0.2855 (6) | 0.0414 (14) | 0.0583 (4) | 0.037 (5)* | |
O20 | 0.2251 (6) | 0.0054 (12) | 0.0923 (4) | 0.023 (5)* | |
O21 | 0.2259 (6) | −0.1656 (12) | 0.1221 (3) | 0.020 (4)* | |
O23 | 0.1891 (6) | −0.0518 (12) | 0.1564 (4) | 0.024 (5)* | |
O24 | 0.1408 (6) | −0.0038 (12) | 0.1957 (4) | 0.025 (5)* | |
O25 | 0.1324 (5) | 0.1737 (11) | 0.1673 (3) | 0.014 (4)* | |
O26 | 0.1779 (6) | 0.0980 (12) | 0.1281 (3) | 0.020 (4)* | |
O27 | 0.1678 (5) | 0.2858 (12) | 0.1287 (3) | 0.018 (4)* | |
O28 | 0.2086 (5) | 0.2082 (11) | 0.0926 (3) | 0.017 (4)* | |
O29 | 0.2538 (6) | 0.2117 (12) | 0.1510 (4) | 0.024 (5)* | |
O30 | 0.2444 (6) | 0.4118 (13) | 0.1484 (4) | 0.027 (5)* | |
O31 | 0.2827 (6) | 0.3370 (12) | 0.1128 (4) | 0.026 (5)* | |
O32 | 0.2959 (6) | 0.1171 (13) | 0.1133 (4) | 0.028 (5)* | |
O33 | 0.2662 (5) | 0.0099 (11) | 0.1470 (3) | 0.015 (4)* | |
O34 | 0.2151 (6) | 0.0968 (12) | 0.1914 (4) | 0.023 (4)* | |
O35 | 0.2041 (6) | 0.2848 (12) | 0.1915 (3) | 0.019 (4)* | |
O36 | 0.3632 (6) | 0.0406 (12) | 0.1613 (4) | 0.022 (4)* | |
O37 | 0.3119 (5) | 0.1155 (11) | 0.1929 (3) | 0.015 (4)* | |
O38 | 0.3017 (5) | 0.3241 (11) | 0.1934 (3) | 0.014 (4)* | |
O39 | 0.3436 (6) | 0.4303 (12) | 0.1614 (4) | 0.025 (5)* | |
O40 | 0.3386 (6) | 0.2336 (12) | 0.1569 (4) | 0.022 (4)* | |
O41 | 0.3467 (6) | 0.2288 (12) | 0.2467 (4) | 0.025 (5)* | |
O42 | 0.2644 (6) | 0.3343 (12) | 0.2467 (4) | 0.022 (4)* | |
O43 | 0.3957 (7) | 0.5624 (14) | 0.2063 (4) | 0.037 (5)* | |
O44 | 0.3989 (7) | 0.7116 (15) | 0.2241 (4) | 0.045 (6)* | |
O45 | 0.3155 (6) | 0.7707 (13) | 0.1826 (4) | 0.030 (5)* | |
O46 | 0.3056 (7) | 0.6165 (15) | 0.1762 (4) | 0.044 (6)* | |
O47 | 0.3776 (8) | 0.9231 (16) | 0.2105 (5) | 0.058 (7)* | |
O48 | 0.0893 (6) | −0.2055 (12) | 0.0620 (3) | 0.019 (4)* | |
O49 | 0.0812 (6) | −0.3629 (12) | 0.0617 (4) | 0.023 (4)* | |
O50 | 0.0028 (6) | −0.1561 (13) | 0.0264 (4) | 0.029 (5)* | |
O51 | 0.0046 (6) | −0.3032 (13) | 0.0145 (4) | 0.029 (5)* | |
O52 | 0.0150 (8) | −0.5117 (16) | 0.0306 (5) | 0.064 (7)* | |
O53 | 0.4157 (11) | 0.229 (2) | 0.2119 (7) | 0.119 (11)* | |
C54 | 0.2504 (10) | 0.484 (2) | 0.2184 (6) | 0.032 (8)* | |
O55 | 0.1671 (8) | −0.2990 (17) | 0.2458 (5) | 0.069 (8)* | |
O57 | 0.1770 (11) | 0.582 (2) | 0.0083 (7) | 0.126 (12)* | |
O58 | 0.250000 | 0.274 (3) | 0.000000 | 0.103 (14)* | |
Cu1 | 0.36064 (13) | 0.5861 (3) | 0.16601 (8) | 0.0353 (10) | |
Cu2 | 0.38036 (12) | 0.7876 (3) | 0.18802 (9) | 0.0377 (10) | |
Cu3 | 0.03243 (12) | −0.1672 (2) | 0.06828 (7) | 0.0267 (9) | |
Cu4 | 0.01488 (12) | −0.3706 (2) | 0.05221 (8) | 0.0275 (9) | |
As1 | 0.20334 (9) | 0.20159 (18) | 0.12542 (5) | 0.0128 (6) | |
Er | 0.26968 (4) | 0.20833 (9) | 0.21523 (3) | 0.0218 (3) | |
W1 | 0.10328 (4) | 0.04847 (8) | 0.09643 (2) | 0.0213 (3) | |
W2 | 0.14750 (4) | 0.19623 (8) | 0.04700 (2) | 0.0213 (3) | |
W3 | 0.09006 (4) | 0.30972 (8) | 0.09633 (2) | 0.0206 (3) | |
W4 | 0.14479 (4) | 0.30882 (8) | 0.17095 (2) | 0.0200 (3) | |
W5 | 0.18393 (4) | 0.44908 (8) | 0.12575 (2) | 0.0204 (3) | |
W6 | 0.24042 (4) | 0.34045 (8) | 0.07607 (2) | 0.0206 (3) | |
W7 | 0.25578 (4) | 0.10210 (8) | 0.07566 (2) | 0.0212 (3) | |
W8 | 0.21080 (4) | −0.04854 (8) | 0.12342 (2) | 0.0209 (3) | |
W9 | 0.16058 (4) | 0.05321 (8) | 0.17084 (2) | 0.0206 (3) | |
W10 | 0.31432 (4) | 0.10542 (8) | 0.15694 (2) | 0.0188 (3) | |
W11 | 0.30201 (4) | 0.34313 (8) | 0.15717 (2) | 0.0196 (3) | |
O0AA | 0.2126 (6) | 0.4287 (13) | 0.2533 (4) | 0.034 (5)* | |
C2AA | 0.2424 (9) | 0.415 (2) | 0.2414 (6) | 0.026 (7)* | |
K1 | 0.2196 (3) | 0.5710 (6) | 0.29295 (17) | 0.0126 (19)* | 0.6667 |
K2 | 0.1473 (5) | −0.0705 (10) | 0.0397 (3) | 0.003 (3)* | 0.3333 |
O2AA | 0.250000 | 0.488 (2) | 0.000000 | 0.051 (9)* | |
O3AA | 0.2065 (8) | 0.8573 (16) | 0.2258 (5) | 0.059 (7)* | |
O4AA | 0.4583 (8) | 0.4031 (16) | 0.2105 (5) | 0.058 (7)* | |
O5AA | −0.1182 (8) | −0.4761 (16) | −0.0383 (5) | 0.061 (7)* | |
O6AA | 0.3668 (10) | 0.415 (2) | 0.2511 (6) | 0.108 (11)* | |
O7AA | 0.1843 (14) | 0.012 (3) | −0.0066 (9) | 0.048 (12)* | 0.5 |
O8AA | 0.1128 (19) | −0.230 (4) | −0.0036 (12) | 0.097 (19)* | 0.5 |
O9AA | 0.1224 (10) | −0.448 (2) | 0.2148 (6) | 0.098 (10)* | |
O2 | 0.4535 (10) | 0.963 (2) | 0.2611 (6) | 0.106 (10)* | |
O0BA | −0.0583 (11) | 0.009 (2) | −0.0075 (7) | 0.128 (12)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.035 (2) | 0.030 (2) | 0.046 (3) | 0.002 (2) | 0.020 (2) | 0.004 (2) |
Cu2 | 0.026 (2) | 0.036 (2) | 0.053 (3) | −0.002 (2) | 0.016 (2) | −0.010 (2) |
Cu3 | 0.029 (2) | 0.025 (2) | 0.027 (2) | −0.0035 (18) | 0.0088 (17) | −0.0064 (17) |
Cu4 | 0.028 (2) | 0.022 (2) | 0.035 (2) | 0.0008 (18) | 0.0137 (18) | −0.0041 (18) |
As1 | 0.0135 (14) | 0.0105 (15) | 0.0146 (14) | −0.0009 (12) | 0.0049 (12) | −0.0002 (12) |
Er | 0.0222 (7) | 0.0213 (8) | 0.0234 (7) | −0.0028 (6) | 0.0093 (6) | −0.0012 (6) |
W1 | 0.0199 (6) | 0.0204 (7) | 0.0230 (7) | −0.0023 (6) | 0.0060 (5) | −0.0030 (6) |
W2 | 0.0233 (6) | 0.0216 (7) | 0.0197 (6) | 0.0003 (6) | 0.0078 (5) | −0.0007 (5) |
W3 | 0.0184 (6) | 0.0214 (7) | 0.0224 (7) | 0.0019 (6) | 0.0069 (5) | −0.0006 (5) |
W4 | 0.0200 (6) | 0.0219 (7) | 0.0181 (6) | 0.0006 (6) | 0.0058 (5) | −0.0017 (5) |
W5 | 0.0198 (6) | 0.0176 (7) | 0.0239 (7) | −0.0001 (6) | 0.0071 (5) | 0.0002 (5) |
W6 | 0.0234 (6) | 0.0185 (7) | 0.0221 (7) | 0.0018 (6) | 0.0103 (5) | 0.0014 (5) |
W7 | 0.0219 (6) | 0.0210 (7) | 0.0220 (7) | 0.0033 (6) | 0.0089 (5) | −0.0002 (5) |
W8 | 0.0203 (6) | 0.0187 (7) | 0.0236 (7) | −0.0001 (6) | 0.0069 (5) | 0.0006 (6) |
W9 | 0.0208 (6) | 0.0202 (7) | 0.0216 (7) | −0.0046 (6) | 0.0076 (5) | −0.0014 (6) |
W10 | 0.0200 (6) | 0.0149 (7) | 0.0222 (7) | 0.0009 (5) | 0.0079 (5) | 0.0008 (5) |
W11 | 0.0206 (6) | 0.0172 (7) | 0.0221 (7) | −0.0020 (5) | 0.0083 (5) | 0.0008 (5) |
Geometric parameters (Å, º) top
C1—C2 | 1.37 (4) | O10—K2 | 3.05 (2) |
C1—N1 | 1.33 (3) | O11—W1 | 1.932 (18) |
C2—C3 | 1.37 (4) | O11—W8 | 1.944 (18) |
C3—C4 | 1.37 (4) | O11—K2 | 2.87 (2) |
C4—C5 | 1.38 (4) | O12—W1 | 1.874 (16) |
C4—C12 | 1.40 (4) | O12—W9 | 2.033 (17) |
C5—C6 | 1.25 (4) | O13—W4 | 1.743 (17) |
C6—C7 | 1.45 (4) | O14—W4 | 1.967 (17) |
C7—C8 | 1.42 (4) | O14—W5 | 1.908 (16) |
C7—C11 | 1.38 (4) | O15—W5 | 1.726 (18) |
C8—C9 | 1.34 (4) | O16—W5 | 1.911 (15) |
C9—C10 | 1.41 (4) | O16—W6 | 1.928 (15) |
C10—N2 | 1.37 (3) | O17—W6 | 1.720 (17) |
C11—C12 | 1.42 (4) | O18—W6 | 1.947 (17) |
C11—N2 | 1.35 (3) | O18—W7 | 1.929 (17) |
C12—N1 | 1.39 (3) | O19—W7 | 1.658 (18) |
C13—C14 | 1.43 (4) | O20—W7 | 1.968 (17) |
C13—N3 | 1.33 (3) | O20—W8 | 1.857 (16) |
C14—C15 | 1.38 (4) | O20—K2 | 3.08 (2) |
C15—C16 | 1.40 (4) | O21—W8 | 1.728 (17) |
C16—C17 | 1.45 (4) | O23—W8 | 1.908 (16) |
C16—C24 | 1.36 (4) | O23—W9 | 1.960 (17) |
C17—C18 | 1.39 (4) | O23—K1ii | 3.094 (19) |
C18—C19 | 1.34 (4) | O24—W9 | 1.708 (16) |
C19—C20 | 1.38 (5) | O25—W4 | 1.948 (16) |
C19—C23 | 1.46 (4) | O25—W9 | 1.896 (16) |
C20—C21 | 1.29 (4) | O26—As1 | 1.684 (17) |
C21—C22 | 1.40 (4) | O26—W1 | 2.419 (17) |
C22—N4 | 1.39 (4) | O26—W8 | 2.348 (17) |
C23—C24 | 1.50 (4) | O26—W9 | 2.374 (16) |
C23—N4 | 1.36 (4) | O27—As1 | 1.654 (16) |
C24—N3 | 1.42 (3) | O27—W3 | 2.425 (16) |
C25—C26 | 1.36 (3) | O27—W4 | 2.381 (15) |
C25—N5 | 1.33 (3) | O27—W5 | 2.378 (16) |
C26—C27 | 1.33 (3) | O28—As1 | 1.647 (15) |
C27—C28 | 1.33 (3) | O28—W2 | 2.406 (16) |
C28—C29 | 1.47 (4) | O28—W6 | 2.361 (16) |
C28—C36 | 1.45 (3) | O28—W7 | 2.397 (16) |
C29—C30 | 1.36 (4) | O29—As1 | 1.653 (17) |
C30—C31 | 1.40 (3) | O29—W10 | 2.334 (17) |
C31—C32 | 1.44 (4) | O29—W11 | 2.335 (17) |
C31—C35 | 1.49 (3) | O30—W5 | 1.906 (18) |
C32—C33 | 1.34 (4) | O30—W11 | 1.938 (18) |
C33—C34 | 1.38 (3) | O31—W6 | 1.840 (17) |
C34—N6 | 1.38 (3) | O31—W11 | 2.036 (17) |
C35—C36 | 1.38 (3) | O32—W7 | 1.860 (18) |
C35—N6 | 1.38 (3) | O32—W10 | 2.010 (17) |
C36—N5 | 1.40 (3) | O33—W8 | 1.909 (16) |
C37—C38 | 1.39 (3) | O33—W10 | 1.946 (16) |
C37—N7 | 1.33 (3) | O33—K1ii | 3.020 (17) |
C38—C39 | 1.36 (3) | O34—Er | 2.323 (17) |
C39—C40 | 1.34 (4) | O34—W9 | 1.764 (17) |
C40—C41 | 1.44 (4) | O34—K1ii | 3.043 (19) |
C40—C48 | 1.48 (4) | O35—Er | 2.251 (17) |
C41—C42 | 1.26 (4) | O35—W4 | 1.806 (16) |
C42—C43 | 1.51 (3) | O36—W10 | 1.710 (17) |
C43—C44 | 1.43 (4) | O37—Er | 2.330 (15) |
C43—C47 | 1.40 (3) | O37—W10 | 1.769 (15) |
C44—C45 | 1.35 (3) | O37—K1ii | 2.965 (18) |
C45—C46 | 1.36 (3) | O38—Er | 2.327 (15) |
C46—N8 | 1.32 (3) | O38—W11 | 1.772 (15) |
C47—C48 | 1.42 (4) | O39—Cu1 | 2.262 (18) |
C47—N8 | 1.36 (3) | O39—W11 | 1.738 (17) |
C48—N7 | 1.34 (3) | O40—W10 | 1.961 (17) |
C49—C50 | 1.52 (3) | O40—W11 | 1.915 (17) |
C49—O45 | 1.25 (3) | O41—Er | 2.389 (17) |
C49—O46 | 1.25 (3) | O42—Erii | 2.454 (16) |
C50—K1i | 3.41 (3) | O42—Er | 2.384 (17) |
C51—C52 | 1.50 (4) | O42—C2AA | 1.31 (3) |
C51—O43 | 1.31 (4) | O43—Cu1 | 1.935 (19) |
C51—O44 | 1.22 (4) | O44—Cu2 | 1.97 (2) |
C53—C1AA | 1.51 (4) | O45—Cu2 | 1.932 (18) |
C53—O48 | 1.29 (3) | O45—K1i | 2.893 (19) |
C53—O49 | 1.24 (3) | O46—Cu1 | 1.94 (2) |
C55—C56 | 1.50 (3) | O47—Cu2 | 2.22 (2) |
C55—O50 | 1.22 (3) | O47—K1i | 2.93 (2) |
C55—O51 | 1.25 (3) | O48—Cu3 | 1.935 (16) |
N1—Cu1 | 1.94 (2) | O48—K2 | 3.03 (2) |
N2—Cu1 | 1.98 (2) | O49—Cu4 | 1.938 (17) |
N3—Cu2 | 1.95 (2) | O50—Cu3 | 1.947 (18) |
N4—Cu2 | 2.04 (2) | O51—Cu4 | 1.992 (18) |
N5—Cu3 | 1.994 (19) | O52—Cu4 | 2.26 (2) |
N6—Cu3 | 1.96 (2) | C54—C2AA | 1.55 (4) |
N7—Cu4 | 1.96 (2) | O55—K1iii | 2.98 (3) |
N8—Cu4 | 2.01 (2) | Cu1—Cu2 | 3.039 (5) |
O1—Cu3 | 2.33 (2) | Cu2—K1i | 3.995 (8) |
O1—W1 | 1.727 (19) | Cu3—Cu4 | 2.988 (5) |
O1AA—W2 | 1.714 (18) | Er—O0AAii | 2.420 (19) |
O3—W3 | 1.734 (17) | Er—C2AAii | 2.84 (3) |
O4—W2 | 1.920 (16) | Er—K1ii | 4.000 (8) |
O4—W3 | 1.922 (15) | W1—K2 | 3.803 (14) |
O5—W1 | 1.979 (17) | W2—K2 | 3.794 (14) |
O5—W2 | 1.848 (18) | W7—K2 | 4.047 (14) |
O5—K2 | 2.89 (2) | W8—K1ii | 3.944 (8) |
O6—W1 | 1.904 (17) | W8—K2 | 3.909 (14) |
O6—W3 | 1.946 (17) | W9—K1ii | 3.945 (8) |
O7—W3 | 1.872 (17) | W10—K1ii | 3.841 (8) |
O7—W4 | 2.009 (18) | O0AA—C2AA | 1.24 (3) |
O8—W3 | 1.886 (17) | O0AA—K1 | 2.74 (2) |
O8—W5 | 1.966 (17) | K1—O3AAi | 2.87 (2) |
O9—W2 | 1.916 (17) | K2—O7AA | 3.04 (4) |
O9—W6 | 2.000 (17) | K2—O8AA | 3.04 (6) |
O10—W2 | 1.934 (17) | K2—O0BAiv | 2.82 (4) |
O10—W7 | 1.939 (17) | | |
| | | |
N1—C1—C2 | 120 (3) | O12—W1—O26 | 71.7 (6) |
C1—C2—C3 | 124 (3) | O12—W1—K2 | 135.4 (6) |
C2—C3—C4 | 118 (3) | O26—W1—K2 | 96.1 (4) |
C3—C4—C5 | 126 (3) | O1AA—W2—O4 | 103.1 (8) |
C3—C4—C12 | 117 (3) | O1AA—W2—O5 | 102.6 (8) |
C5—C4—C12 | 116 (3) | O1AA—W2—O9 | 100.7 (8) |
C6—C5—C4 | 125 (3) | O1AA—W2—O10 | 102.3 (8) |
C5—C6—C7 | 123 (3) | O1AA—W2—O28 | 171.5 (7) |
C8—C7—C6 | 126 (3) | O1AA—W2—K2 | 83.1 (6) |
C11—C7—C6 | 114 (3) | O4—W2—O10 | 154.6 (7) |
C11—C7—C8 | 120 (3) | O4—W2—O28 | 82.8 (6) |
C9—C8—C7 | 114 (3) | O4—W2—K2 | 131.7 (5) |
C8—C9—C10 | 127 (3) | O5—W2—O4 | 84.7 (7) |
N2—C10—C9 | 118 (3) | O5—W2—O9 | 156.4 (8) |
C7—C11—C12 | 122 (3) | O5—W2—O10 | 90.6 (8) |
N2—C11—C7 | 124 (3) | O5—W2—O28 | 83.8 (7) |
N2—C11—C12 | 114 (3) | O5—W2—K2 | 47.8 (6) |
C4—C12—C11 | 119 (3) | O9—W2—O4 | 86.7 (7) |
N1—C12—C4 | 123 (3) | O9—W2—O10 | 87.9 (7) |
N1—C12—C11 | 117 (3) | O9—W2—O28 | 73.3 (6) |
N3—C13—C14 | 127 (3) | O9—W2—K2 | 140.0 (5) |
C15—C14—C13 | 114 (3) | O10—W2—O28 | 71.9 (6) |
C14—C15—C16 | 125 (3) | O10—W2—K2 | 52.9 (6) |
C15—C16—C17 | 126 (3) | O28—W2—K2 | 97.6 (4) |
C24—C16—C15 | 114 (3) | O3—W3—O4 | 103.6 (7) |
C24—C16—C17 | 120 (3) | O3—W3—O6 | 102.4 (8) |
C18—C17—C16 | 115 (3) | O3—W3—O7 | 101.7 (8) |
C19—C18—C17 | 132 (4) | O3—W3—O8 | 99.7 (8) |
C18—C19—C20 | 134 (4) | O3—W3—O27 | 169.2 (7) |
C18—C19—C23 | 111 (3) | O4—W3—O6 | 85.3 (7) |
C20—C19—C23 | 114 (3) | O4—W3—O27 | 84.1 (6) |
C21—C20—C19 | 121 (4) | O6—W3—O27 | 85.5 (6) |
C20—C21—C22 | 127 (4) | O7—W3—O4 | 154.6 (8) |
N4—C22—C21 | 116 (3) | O7—W3—O6 | 87.4 (7) |
C19—C23—C24 | 121 (3) | O7—W3—O8 | 89.5 (7) |
N4—C23—C19 | 124 (3) | O7—W3—O27 | 71.1 (7) |
N4—C23—C24 | 115 (3) | O8—W3—O4 | 88.2 (7) |
C16—C24—C23 | 119 (3) | O8—W3—O6 | 157.8 (7) |
C16—C24—N3 | 128 (3) | O8—W3—O27 | 72.7 (6) |
N3—C24—C23 | 112 (3) | O7—W4—O27 | 70.1 (6) |
N5—C25—C26 | 122 (2) | O13—W4—O7 | 98.9 (8) |
C27—C26—C25 | 122 (3) | O13—W4—O14 | 100.3 (8) |
C26—C27—C28 | 121 (3) | O13—W4—O25 | 103.9 (7) |
C27—C28—C29 | 129 (3) | O13—W4—O27 | 166.2 (7) |
C27—C28—C36 | 118 (2) | O13—W4—O35 | 105.3 (8) |
C36—C28—C29 | 112 (2) | O14—W4—O7 | 83.4 (7) |
C30—C29—C28 | 125 (3) | O14—W4—O27 | 70.9 (6) |
C29—C30—C31 | 122 (3) | O25—W4—O7 | 84.6 (7) |
C30—C31—C32 | 129 (3) | O25—W4—O14 | 154.3 (6) |
C30—C31—C35 | 116 (2) | O25—W4—O27 | 83.6 (6) |
C32—C31—C35 | 114 (2) | O35—W4—O7 | 155.8 (7) |
C33—C32—C31 | 121 (3) | O35—W4—O14 | 91.9 (7) |
C32—C33—C34 | 123 (3) | O35—W4—O25 | 89.9 (7) |
N6—C34—C33 | 121 (2) | O35—W4—O27 | 85.9 (6) |
C36—C35—C31 | 121 (2) | O8—W5—O27 | 72.6 (6) |
C36—C35—N6 | 117 (2) | O14—W5—O8 | 86.7 (7) |
N6—C35—C31 | 121 (2) | O14—W5—O16 | 158.0 (7) |
C35—C36—C28 | 123 (2) | O14—W5—O27 | 71.9 (6) |
C35—C36—N5 | 117 (2) | O15—W5—O8 | 99.2 (8) |
N5—C36—C28 | 119 (2) | O15—W5—O14 | 100.7 (8) |
N7—C37—C38 | 130 (3) | O15—W5—O16 | 101.0 (7) |
C39—C38—C37 | 116 (3) | O15—W5—O27 | 169.0 (7) |
C40—C39—C38 | 122 (3) | O15—W5—O30 | 105.8 (8) |
C39—C40—C41 | 128 (3) | O16—W5—O8 | 86.3 (7) |
C39—C40—C48 | 115 (3) | O16—W5—O27 | 86.1 (6) |
C41—C40—C48 | 116 (3) | O30—W5—O8 | 154.7 (7) |
C42—C41—C40 | 126 (3) | O30—W5—O14 | 92.1 (7) |
C41—C42—C43 | 122 (3) | O30—W5—O16 | 85.4 (7) |
C44—C43—C42 | 127 (3) | O30—W5—O27 | 83.0 (7) |
C47—C43—C42 | 114 (3) | O9—W6—O28 | 73.0 (6) |
C47—C43—C44 | 119 (3) | O16—W6—O9 | 89.1 (7) |
C45—C44—C43 | 117 (3) | O16—W6—O18 | 159.0 (7) |
C44—C45—C46 | 121 (3) | O16—W6—O28 | 86.2 (6) |
N8—C46—C45 | 123 (3) | O17—W6—O9 | 98.1 (7) |
C43—C47—C48 | 126 (3) | O17—W6—O16 | 103.1 (7) |
N8—C47—C43 | 119 (3) | O17—W6—O18 | 97.8 (7) |
N8—C47—C48 | 114 (2) | O17—W6—O28 | 167.2 (7) |
C47—C48—C40 | 116 (3) | O17—W6—O31 | 105.3 (8) |
N7—C48—C40 | 126 (3) | O18—W6—O9 | 85.5 (7) |
N7—C48—C47 | 117 (2) | O18—W6—O28 | 72.9 (6) |
O45—C49—C50 | 117 (2) | O31—W6—O9 | 156.6 (7) |
O45—C49—O46 | 124 (3) | O31—W6—O16 | 86.7 (7) |
O46—C49—C50 | 119 (3) | O31—W6—O18 | 90.3 (7) |
C49—C50—K1i | 84.4 (16) | O31—W6—O28 | 83.8 (7) |
O43—C51—C52 | 114 (3) | O10—W7—O20 | 87.3 (7) |
O44—C51—C52 | 118 (3) | O10—W7—O28 | 72.0 (6) |
O44—C51—O43 | 128 (3) | O10—W7—K2 | 46.2 (6) |
O48—C53—C1AA | 118 (3) | O18—W7—O10 | 84.5 (7) |
O49—C53—C1AA | 116 (3) | O18—W7—O20 | 155.6 (7) |
O49—C53—O48 | 125 (3) | O18—W7—O28 | 72.3 (6) |
O50—C55—C56 | 120 (3) | O18—W7—K2 | 130.6 (5) |
O50—C55—O51 | 122 (2) | O19—W7—O10 | 100.4 (8) |
O51—C55—C56 | 117 (2) | O19—W7—O18 | 99.5 (8) |
C1—N1—C12 | 117 (2) | O19—W7—O20 | 104.7 (8) |
C1—N1—Cu1 | 130 (2) | O19—W7—O28 | 169.0 (7) |
C12—N1—Cu1 | 112.3 (19) | O19—W7—O32 | 104.8 (8) |
C10—N2—Cu1 | 128.1 (19) | O19—W7—K2 | 88.6 (7) |
C11—N2—C10 | 117 (2) | O20—W7—O28 | 83.3 (6) |
C11—N2—Cu1 | 114.3 (19) | O20—W7—K2 | 47.4 (5) |
C13—N3—C24 | 112 (2) | O28—W7—K2 | 91.4 (4) |
C13—N3—Cu2 | 131 (2) | O32—W7—O10 | 154.8 (7) |
C24—N3—Cu2 | 116.9 (19) | O32—W7—O18 | 91.5 (7) |
C22—N4—Cu2 | 127 (2) | O32—W7—O20 | 86.2 (7) |
C23—N4—C22 | 118 (3) | O32—W7—O28 | 83.0 (7) |
C23—N4—Cu2 | 115 (2) | O32—W7—K2 | 133.6 (6) |
C25—N5—C36 | 118 (2) | O11—W8—O26 | 72.8 (7) |
C25—N5—Cu3 | 132.9 (17) | O11—W8—K1ii | 137.7 (5) |
C36—N5—Cu3 | 109.4 (15) | O11—W8—K2 | 44.6 (5) |
C34—N6—C35 | 119 (2) | O20—W8—O11 | 87.9 (7) |
C34—N6—Cu3 | 129.5 (19) | O20—W8—O23 | 156.6 (7) |
C35—N6—Cu3 | 111.3 (17) | O20—W8—O26 | 86.0 (6) |
C37—N7—C48 | 111 (2) | O20—W8—O33 | 85.1 (7) |
C37—N7—Cu4 | 136.1 (18) | O20—W8—K1ii | 132.4 (5) |
C48—N7—Cu4 | 112.7 (18) | O20—W8—K2 | 50.3 (6) |
C46—N8—C47 | 120 (2) | O21—W8—O11 | 100.3 (8) |
C46—N8—Cu4 | 128.0 (19) | O21—W8—O20 | 103.4 (7) |
C47—N8—Cu4 | 112.2 (18) | O21—W8—O23 | 100.0 (7) |
W1—O1—Cu3 | 134.3 (10) | O21—W8—O26 | 168.3 (7) |
W2—O4—W3 | 153.3 (10) | O21—W8—O33 | 104.0 (7) |
W1—O5—K2 | 100.9 (8) | O21—W8—K1ii | 84.0 (6) |
W2—O5—W1 | 154.5 (11) | O21—W8—K2 | 86.4 (6) |
W2—O5—K2 | 104.1 (7) | O23—W8—O11 | 87.8 (7) |
W1—O6—W3 | 150.4 (9) | O23—W8—O26 | 70.7 (6) |
W3—O7—W4 | 126.5 (9) | O23—W8—O33 | 89.3 (7) |
W3—O8—W5 | 124.3 (9) | O23—W8—K1ii | 50.2 (5) |
W2—O9—W6 | 121.9 (9) | O23—W8—K2 | 132.2 (6) |
W2—O10—W7 | 124.8 (9) | O26—W8—K1ii | 94.8 (4) |
W2—O10—K2 | 96.7 (7) | O26—W8—K2 | 94.6 (4) |
W7—O10—K2 | 106.4 (7) | O33—W8—O11 | 155.7 (7) |
W1—O11—W8 | 124.0 (10) | O33—W8—O26 | 83.5 (6) |
W1—O11—K2 | 103.0 (8) | O33—W8—K1ii | 48.0 (5) |
W8—O11—K2 | 107.0 (7) | O33—W8—K2 | 135.4 (5) |
W1—O12—W9 | 125.2 (8) | K2—W8—K1ii | 170.4 (2) |
W5—O14—W4 | 124.7 (9) | O12—W9—O26 | 70.3 (6) |
W5—O16—W6 | 149.4 (9) | O12—W9—K1ii | 132.8 (5) |
W7—O18—W6 | 123.2 (8) | O23—W9—O12 | 82.6 (7) |
W7—O20—K2 | 104.6 (7) | O23—W9—O26 | 69.3 (6) |
W8—O20—W7 | 151.6 (10) | O23—W9—K1ii | 50.5 (5) |
W8—O20—K2 | 102.0 (7) | O24—W9—O12 | 97.1 (7) |
W8—O23—W9 | 126.1 (9) | O24—W9—O23 | 100.8 (7) |
W8—O23—K1ii | 101.5 (7) | O24—W9—O25 | 103.7 (7) |
W9—O23—K1ii | 100.2 (6) | O24—W9—O26 | 164.5 (7) |
W9—O25—W4 | 143.7 (9) | O24—W9—O34 | 104.5 (8) |
As1—O26—W1 | 124.8 (9) | O24—W9—K1ii | 87.8 (6) |
As1—O26—W8 | 122.8 (8) | O25—W9—O12 | 83.6 (7) |
As1—O26—W9 | 122.3 (8) | O25—W9—O23 | 153.1 (7) |
W8—O26—W1 | 91.7 (6) | O25—W9—O26 | 84.3 (6) |
W8—O26—W9 | 93.8 (6) | O25—W9—K1ii | 140.8 (5) |
W9—O26—W1 | 92.8 (6) | O26—W9—K1ii | 94.3 (4) |
As1—O27—W3 | 125.4 (8) | O34—W9—O12 | 158.3 (7) |
As1—O27—W4 | 124.1 (8) | O34—W9—O23 | 91.0 (7) |
As1—O27—W5 | 122.8 (8) | O34—W9—O25 | 93.4 (7) |
W4—O27—W3 | 92.3 (5) | O34—W9—O26 | 88.1 (7) |
W5—O27—W3 | 90.3 (6) | O34—W9—K1ii | 47.5 (6) |
W5—O27—W4 | 92.3 (6) | O29—W10—K1ii | 97.8 (4) |
As1—O28—W2 | 126.5 (8) | O32—W10—O29 | 82.4 (6) |
As1—O28—W6 | 123.1 (8) | O32—W10—K1ii | 132.2 (5) |
As1—O28—W7 | 123.0 (8) | O33—W10—O29 | 84.8 (6) |
W6—O28—W2 | 91.8 (5) | O33—W10—O32 | 81.8 (7) |
W6—O28—W7 | 91.5 (5) | O33—W10—O40 | 154.3 (7) |
W7—O28—W2 | 91.3 (5) | O33—W10—K1ii | 50.9 (5) |
As1—O29—W10 | 123.7 (9) | O36—W10—O29 | 172.3 (7) |
As1—O29—W11 | 124.7 (9) | O36—W10—O32 | 96.9 (7) |
W10—O29—W11 | 93.0 (6) | O36—W10—O33 | 102.8 (7) |
W5—O30—W11 | 156.4 (10) | O36—W10—O37 | 103.0 (7) |
W6—O31—W11 | 153.9 (10) | O36—W10—O40 | 100.4 (7) |
W7—O32—W10 | 153.9 (10) | O36—W10—K1ii | 88.3 (6) |
W8—O33—W10 | 155.5 (9) | O37—W10—O29 | 78.0 (6) |
W8—O33—K1ii | 104.0 (6) | O37—W10—O32 | 160.0 (7) |
W10—O33—K1ii | 99.1 (6) | O37—W10—O33 | 92.1 (7) |
Er—O34—K1ii | 95.4 (6) | O37—W10—O40 | 93.3 (7) |
W9—O34—Er | 157.3 (10) | O37—W10—K1ii | 48.0 (5) |
W9—O34—K1ii | 107.3 (7) | O40—W10—O29 | 71.9 (6) |
W4—O35—Er | 162.0 (9) | O40—W10—O32 | 84.6 (7) |
Er—O37—K1ii | 97.4 (5) | O40—W10—K1ii | 141.2 (5) |
W10—O37—Er | 134.4 (8) | O30—W11—O29 | 83.0 (7) |
W10—O37—K1ii | 105.7 (7) | O30—W11—O31 | 81.2 (7) |
W11—O38—Er | 133.5 (8) | O31—W11—O29 | 82.5 (6) |
W11—O39—Cu1 | 147.3 (9) | O38—W11—O29 | 78.8 (6) |
W11—O40—W10 | 121.9 (8) | O38—W11—O30 | 90.4 (7) |
Er—O42—Erii | 115.0 (7) | O38—W11—O31 | 160.3 (7) |
C2AA—O42—Erii | 92.9 (15) | O38—W11—O40 | 93.8 (7) |
C2AA—O42—Er | 131.3 (16) | O39—W11—O29 | 172.3 (7) |
C51—O43—Cu1 | 123 (2) | O39—W11—O30 | 104.5 (8) |
C51—O44—Cu2 | 129 (2) | O39—W11—O31 | 96.5 (7) |
C49—O45—Cu2 | 131.3 (18) | O39—W11—O38 | 102.9 (7) |
C49—O45—K1i | 114.4 (16) | O39—W11—O40 | 99.7 (8) |
Cu2—O45—K1i | 110.2 (8) | O40—W11—O29 | 72.6 (6) |
C49—O46—Cu1 | 126.5 (19) | O40—W11—O30 | 153.8 (7) |
Cu2—O47—K1i | 101.0 (8) | O40—W11—O31 | 86.4 (7) |
C53—O48—Cu3 | 126.0 (17) | Erii—O0AA—K1 | 101.3 (7) |
C53—O48—K2 | 111.2 (16) | C2AA—O0AA—Erii | 96.5 (17) |
Cu3—O48—K2 | 122.3 (8) | C2AA—O0AA—K1 | 122.3 (18) |
C53—O49—Cu4 | 127.0 (19) | O42—C2AA—C54 | 120 (2) |
C55—O50—Cu3 | 126.3 (19) | O42—C2AA—Erii | 59.7 (13) |
C55—O51—Cu4 | 131.5 (18) | C54—C2AA—Erii | 178 (2) |
N1—Cu1—N2 | 82.6 (9) | O0AA—C2AA—O42 | 117 (2) |
N1—Cu1—O39 | 91.0 (8) | O0AA—C2AA—C54 | 122 (3) |
N1—Cu1—Cu2 | 101.8 (7) | O0AA—C2AA—Erii | 57.9 (14) |
N2—Cu1—O39 | 105.7 (8) | C50i—K1—W8ii | 71.7 (5) |
N2—Cu1—Cu2 | 84.4 (6) | C50i—K1—W10ii | 119.1 (5) |
O39—Cu1—Cu2 | 164.8 (4) | O23ii—K1—C50i | 71.0 (6) |
O43—Cu1—N1 | 174.6 (9) | O23ii—K1—W8ii | 28.3 (3) |
O43—Cu1—N2 | 92.6 (9) | O23ii—K1—W10ii | 78.4 (4) |
O43—Cu1—O39 | 88.2 (8) | O33ii—K1—C50i | 93.6 (6) |
O43—Cu1—O46 | 92.0 (8) | O33ii—K1—O23ii | 52.0 (4) |
O43—Cu1—Cu2 | 79.9 (6) | O33ii—K1—O34ii | 65.1 (4) |
O46—Cu1—N1 | 93.3 (9) | O33ii—K1—W8ii | 28.0 (3) |
O46—Cu1—N2 | 161.0 (9) | O33ii—K1—W10ii | 30.0 (3) |
O46—Cu1—O39 | 92.9 (8) | O34ii—K1—C50i | 120.2 (6) |
O46—Cu1—Cu2 | 78.2 (6) | O34ii—K1—O23ii | 51.4 (5) |
N3—Cu2—N4 | 81.3 (10) | O34ii—K1—W8ii | 65.2 (3) |
N3—Cu2—O44 | 161.7 (9) | O34ii—K1—W10ii | 67.7 (3) |
N3—Cu2—O47 | 102.0 (9) | O37ii—K1—C50i | 145.4 (6) |
N3—Cu2—Cu1 | 89.1 (7) | O37ii—K1—O23ii | 91.0 (5) |
N3—Cu2—K1i | 101.1 (7) | O37ii—K1—O33ii | 53.1 (4) |
N4—Cu2—O47 | 89.2 (9) | O37ii—K1—O34ii | 58.8 (5) |
N4—Cu2—Cu1 | 107.0 (7) | O37ii—K1—O55v | 126.2 (6) |
N4—Cu2—K1i | 134.9 (7) | O37ii—K1—W8ii | 78.6 (3) |
O44—Cu2—N4 | 92.0 (9) | O37ii—K1—W10ii | 26.3 (3) |
O44—Cu2—O47 | 94.8 (8) | O45i—K1—C50i | 43.0 (6) |
O44—Cu2—Cu1 | 76.6 (6) | O45i—K1—O23ii | 95.9 (5) |
O44—Cu2—K1i | 95.7 (6) | O45i—K1—O33ii | 82.0 (5) |
O45—Cu2—N3 | 94.4 (9) | O45i—K1—O34ii | 143.3 (5) |
O45—Cu2—N4 | 174.8 (9) | O45i—K1—O37ii | 114.0 (5) |
O45—Cu2—O44 | 93.0 (8) | O45i—K1—O47i | 60.0 (6) |
O45—Cu2—O47 | 88.8 (8) | O45i—K1—O55v | 69.7 (6) |
O45—Cu2—Cu1 | 75.7 (6) | O45i—K1—W8ii | 78.1 (4) |
O45—Cu2—K1i | 42.8 (6) | O45i—K1—W10ii | 92.2 (4) |
O47—Cu2—Cu1 | 161.7 (6) | O47i—K1—C50i | 102.3 (7) |
O47—Cu2—K1i | 46.0 (6) | O47i—K1—O23ii | 134.1 (6) |
Cu1—Cu2—K1i | 117.96 (17) | O47i—K1—O33ii | 84.4 (5) |
N5—Cu3—O1 | 86.0 (7) | O47i—K1—O34ii | 127.7 (6) |
N5—Cu3—Cu4 | 98.1 (6) | O47i—K1—O37ii | 68.9 (6) |
N6—Cu3—N5 | 84.4 (9) | O47i—K1—O55v | 69.2 (6) |
N6—Cu3—O1 | 93.3 (8) | O47i—K1—W8ii | 105.8 (5) |
N6—Cu3—Cu4 | 94.6 (7) | O47i—K1—W10ii | 65.4 (5) |
O1—Cu3—Cu4 | 171.4 (5) | O55v—K1—C50i | 75.9 (7) |
O48—Cu3—N5 | 91.8 (7) | O55v—K1—O23ii | 142.8 (6) |
O48—Cu3—N6 | 170.9 (9) | O55v—K1—O33ii | 148.2 (6) |
O48—Cu3—O1 | 94.7 (7) | O55v—K1—O34ii | 145.9 (6) |
O48—Cu3—O50 | 90.5 (7) | O55v—K1—W8ii | 145.3 (5) |
O48—Cu3—Cu4 | 77.7 (5) | O55v—K1—W10ii | 134.2 (5) |
O50—Cu3—N5 | 176.4 (8) | W10ii—K1—W8ii | 57.84 (11) |
O50—Cu3—N6 | 92.9 (9) | O0AA—K1—C50i | 150.4 (6) |
O50—Cu3—O1 | 96.7 (7) | O0AA—K1—O23ii | 110.0 (6) |
O50—Cu3—Cu4 | 79.6 (6) | O0AA—K1—O33ii | 110.4 (6) |
N7—Cu4—N8 | 82.1 (9) | O0AA—K1—O34ii | 60.1 (5) |
N7—Cu4—O51 | 162.1 (8) | O0AA—K1—O37ii | 63.0 (5) |
N7—Cu4—O52 | 106.2 (9) | O0AA—K1—O45i | 153.8 (6) |
N7—Cu4—Cu3 | 88.5 (6) | O0AA—K1—O47i | 97.2 (6) |
N8—Cu4—O52 | 97.3 (9) | O0AA—K1—O55v | 90.8 (6) |
N8—Cu4—Cu3 | 95.7 (6) | O0AA—K1—W8ii | 123.7 (5) |
O49—Cu4—N7 | 90.7 (8) | O0AA—K1—W10ii | 89.1 (4) |
O49—Cu4—N8 | 170.7 (8) | O0AA—K1—O3AAi | 86.4 (6) |
O49—Cu4—O51 | 92.4 (7) | O3AAi—K1—C50i | 65.6 (6) |
O49—Cu4—O52 | 90.3 (8) | O3AAi—K1—O23ii | 71.1 (6) |
O49—Cu4—Cu3 | 78.2 (5) | O3AAi—K1—O33ii | 123.1 (6) |
O51—Cu4—N8 | 92.7 (8) | O3AAi—K1—O34ii | 80.5 (6) |
O51—Cu4—O52 | 91.4 (8) | O3AAi—K1—O37ii | 137.1 (6) |
O51—Cu4—Cu3 | 74.9 (5) | O3AAi—K1—O45i | 106.5 (6) |
O52—Cu4—Cu3 | 161.5 (6) | O3AAi—K1—O47i | 149.1 (7) |
O27—As1—O26 | 106.8 (8) | O3AAi—K1—O55v | 80.2 (7) |
O28—As1—O26 | 108.1 (8) | O3AAi—K1—W8ii | 97.2 (5) |
O28—As1—O27 | 108.5 (8) | O3AAi—K1—W10ii | 145.5 (5) |
O28—As1—O29 | 111.4 (8) | O5—K2—O10 | 53.7 (5) |
O29—As1—O26 | 111.3 (8) | O5—K2—O20 | 64.3 (6) |
O29—As1—O27 | 110.7 (8) | O5—K2—O48 | 98.2 (6) |
O34—Er—O37 | 78.7 (6) | O5—K2—W1 | 30.7 (4) |
O34—Er—O38 | 126.4 (5) | O5—K2—W2 | 28.2 (4) |
O34—Er—O41 | 144.1 (6) | O5—K2—W7 | 64.5 (4) |
O34—Er—O42ii | 78.3 (6) | O5—K2—W8 | 65.8 (4) |
O34—Er—O42 | 130.0 (6) | O5—K2—O7AA | 100.3 (9) |
O34—Er—O0AAii | 75.6 (6) | O5—K2—O8AA | 147.9 (12) |
O34—Er—C2AAii | 73.1 (7) | O10—K2—O20 | 52.3 (5) |
O34—Er—K1ii | 49.2 (4) | O10—K2—W1 | 80.9 (4) |
O35—Er—O34 | 71.8 (6) | O10—K2—W2 | 30.4 (3) |
O35—Er—O37 | 124.8 (6) | O10—K2—W7 | 27.4 (3) |
O35—Er—O38 | 82.2 (6) | O10—K2—W8 | 76.9 (4) |
O35—Er—O41 | 144.0 (6) | O11—K2—O5 | 54.8 (6) |
O35—Er—O42ii | 88.9 (6) | O11—K2—O10 | 90.2 (6) |
O35—Er—O42 | 74.7 (6) | O11—K2—O20 | 52.6 (5) |
O35—Er—O0AAii | 133.9 (6) | O11—K2—O48 | 61.1 (5) |
O35—Er—C2AAii | 111.7 (7) | O11—K2—W1 | 29.7 (4) |
O35—Er—K1ii | 120.9 (4) | O11—K2—W2 | 79.6 (5) |
O37—Er—O41 | 77.5 (6) | O11—K2—W7 | 77.2 (5) |
O37—Er—O42 | 151.2 (6) | O11—K2—W8 | 28.4 (4) |
O37—Er—O42ii | 129.3 (6) | O11—K2—O7AA | 144.7 (10) |
O37—Er—O0AAii | 77.9 (6) | O11—K2—O8AA | 130.0 (12) |
O37—Er—C2AAii | 102.4 (7) | O20—K2—W1 | 66.9 (4) |
O37—Er—K1ii | 47.3 (4) | O20—K2—W2 | 66.3 (4) |
O38—Er—O37 | 79.3 (5) | O20—K2—W7 | 28.1 (3) |
O38—Er—O41 | 74.4 (6) | O20—K2—W8 | 27.7 (3) |
O38—Er—O42ii | 148.3 (5) | O48—K2—O10 | 149.6 (7) |
O38—Er—O42 | 83.4 (5) | O48—K2—O20 | 108.4 (6) |
O38—Er—O0AAii | 143.8 (6) | O48—K2—W1 | 69.2 (4) |
O38—Er—C2AAii | 159.9 (7) | O48—K2—W2 | 125.5 (5) |
O38—Er—K1ii | 126.4 (4) | O48—K2—W7 | 136.3 (5) |
O41—Er—O42ii | 96.8 (6) | O48—K2—W8 | 80.7 (4) |
O41—Er—O0AAii | 73.4 (6) | O48—K2—O7AA | 154.1 (10) |
O41—Er—C2AAii | 86.3 (7) | O48—K2—O8AA | 70.1 (11) |
O41—Er—K1ii | 95.1 (4) | W1—K2—W7 | 81.5 (3) |
O42—Er—O41 | 75.7 (6) | W1—K2—W8 | 52.67 (18) |
O42—Er—O42ii | 65.0 (7) | W2—K2—W1 | 58.9 (2) |
O42—Er—O0AAii | 104.2 (6) | W2—K2—W7 | 51.81 (18) |
O42—Er—C2AAii | 86.4 (7) | W2—K2—W8 | 80.8 (3) |
O42ii—Er—C2AAii | 27.4 (6) | W8—K2—W7 | 55.54 (19) |
O42ii—Er—K1ii | 84.1 (4) | O7AA—K2—O10 | 54.9 (9) |
O42—Er—K1ii | 145.9 (4) | O7AA—K2—O20 | 95.9 (9) |
O0AAii—Er—O42ii | 52.8 (6) | O7AA—K2—W1 | 131.0 (9) |
O0AAii—Er—C2AAii | 25.6 (6) | O7AA—K2—W2 | 72.2 (8) |
O0AAii—Er—K1ii | 42.3 (5) | O7AA—K2—W7 | 68.8 (8) |
C2AAii—Er—K1ii | 59.9 (6) | O7AA—K2—W8 | 123.5 (9) |
O1—W1—O5 | 102.9 (8) | O8AA—K2—O10 | 139.6 (11) |
O1—W1—O6 | 103.5 (8) | O8AA—K2—O20 | 147.2 (12) |
O1—W1—O11 | 98.9 (8) | O8AA—K2—W1 | 134.5 (11) |
O1—W1—O12 | 102.6 (8) | O8AA—K2—W2 | 142.6 (11) |
O1—W1—O26 | 168.5 (8) | O8AA—K2—W7 | 143.7 (11) |
O1—W1—K2 | 80.8 (6) | O8AA—K2—W8 | 136.5 (11) |
O5—W1—O26 | 82.8 (6) | O8AA—K2—O7AA | 84.8 (13) |
O5—W1—K2 | 48.4 (6) | O0BAiv—K2—O5 | 71.0 (8) |
O6—W1—O5 | 84.8 (7) | O0BAiv—K2—O10 | 98.8 (9) |
O6—W1—O11 | 157.1 (8) | O0BAiv—K2—O11 | 102.5 (8) |
O6—W1—O26 | 86.9 (6) | O0BAiv—K2—O20 | 135.3 (9) |
O6—W1—K2 | 131.9 (5) | O0BAiv—K2—O48 | 79.6 (8) |
O11—W1—O5 | 85.4 (7) | O0BAiv—K2—W1 | 76.2 (7) |
O11—W1—O26 | 71.3 (7) | O0BAiv—K2—W2 | 73.5 (7) |
O11—W1—K2 | 47.4 (6) | O0BAiv—K2—W7 | 124.8 (8) |
O12—W1—O5 | 154.3 (7) | O0BAiv—K2—W8 | 128.8 (8) |
O12—W1—O6 | 91.2 (7) | O0BAiv—K2—O7AA | 89.6 (11) |
O12—W1—O11 | 88.7 (7) | O0BAiv—K2—O8AA | 77.4 (13) |
Symmetry codes: (i) −x+1/2, −y+3/2, −z+1/2; (ii) −x+1/2, −y+1/2, −z+1/2; (iii) x, y−1, z; (iv) −x, −y, −z; (v) x, y+1, z. |
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