Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270113006367/eg3114sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270113006367/eg3114Isup2.hkl |
CCDC reference: 934606
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL/PC (Sheldrick, 2008); software used to prepare material for publication: SHELXTL/PC (Sheldrick, 2008) and DIAMOND (Brandenburg, 2012).
[Cu4Nd2(C11H8BrN2O4)4(H2O)10][Cu(C11H8BrN2O4)]2·14H2O | Z = 2 |
Mr = 1487.36 | F(000) = 1464 |
Triclinic, P1 | Dx = 2.010 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.357 (3) Å | Cell parameters from 1814 reflections |
b = 12.588 (3) Å | θ = 2.5–21.6° |
c = 19.254 (5) Å | µ = 4.85 mm−1 |
α = 84.268 (12)° | T = 298 K |
β = 77.257 (12)° | Plate, violet |
γ = 66.283 (10)° | 0.25 × 0.15 × 0.05 mm |
V = 2457.9 (11) Å3 |
Bruker SMART 1K CCD area-detector diffractometer | 8516 independent reflections |
Radiation source: fine-focus sealed tube | 5626 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.040 |
ω scans | θmax = 25.1°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2000) | h = −13→13 |
Tmin = 0.377, Tmax = 0.794 | k = −14→12 |
12358 measured reflections | l = −21→22 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.061 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.159 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0751P)2] where P = (Fo2 + 2Fc2)/3 |
8516 reflections | (Δ/σ)max = 0.003 |
641 parameters | Δρmax = 1.28 e Å−3 |
12 restraints | Δρmin = −1.09 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. Structure was phased by direct methods. The space group choice was confirmed by successful convergence of the full-matrix least-squares refinement on F^2^. There were disorder and partially occupied sites for the antiparticles, O24 and O25. The occupancies of two sites were freely refined with PART instruction. ISOR instruction was employed to have ellipsoids of sites (O24 and O25) be restrained to more appropriate values. So, 12 restraints were used for anisotropic refinement. Non-H atoms were refined anisotropically. H atoms of OH and water were located from Fourier difference maps and fixed to its position. The remaining H atoms were included in calculated positions and treated as riding atoms using the SHELXL default parameters. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Nd1 | 0.39445 (5) | 0.80763 (4) | 0.39384 (3) | 0.03676 (16) | |
Cu1 | 0.25201 (11) | 1.13654 (9) | 0.26887 (6) | 0.0421 (3) | |
Cu2 | 0.57745 (11) | 0.31620 (9) | 0.28410 (6) | 0.0411 (3) | |
Cu3 | 0.91337 (12) | 0.30959 (10) | 0.27993 (6) | 0.0469 (3) | |
N1 | 0.2067 (7) | 1.2686 (6) | 0.2050 (4) | 0.0441 (19) | |
N2 | 0.2739 (7) | 1.2359 (6) | 0.3271 (4) | 0.0446 (19) | |
O1 | 0.2296 (6) | 1.0360 (5) | 0.2118 (3) | 0.0477 (16) | |
O2 | 0.2955 (7) | 1.4114 (6) | 0.3253 (4) | 0.0598 (19) | |
O3 | 0.3246 (6) | 1.0188 (5) | 0.3397 (3) | 0.0428 (15) | |
O4 | 0.4139 (6) | 0.9876 (5) | 0.4347 (3) | 0.0476 (17) | |
Br1 | 0.12820 (13) | 1.11806 (13) | −0.08694 (7) | 0.0871 (5) | |
C1 | 0.2080 (9) | 1.0587 (8) | 0.1465 (5) | 0.046 (2) | |
C2 | 0.1926 (10) | 0.9742 (10) | 0.1112 (6) | 0.062 (3) | |
H2 | 0.1980 | 0.9045 | 0.1345 | 0.074* | |
C3 | 0.1697 (11) | 0.9919 (11) | 0.0428 (6) | 0.070 (3) | |
H3 | 0.1611 | 0.9341 | 0.0204 | 0.084* | |
C4 | 0.1596 (9) | 1.0946 (11) | 0.0078 (6) | 0.062 (3) | |
C5 | 0.1715 (9) | 1.1800 (9) | 0.0406 (5) | 0.054 (3) | |
H5 | 0.1649 | 1.2488 | 0.0158 | 0.065* | |
C6 | 0.1934 (9) | 1.1673 (8) | 0.1105 (5) | 0.047 (2) | |
C7 | 0.1943 (9) | 1.2645 (9) | 0.1417 (5) | 0.050 (3) | |
H7 | 0.1850 | 1.3305 | 0.1133 | 0.060* | |
C8 | 0.2072 (10) | 1.3730 (8) | 0.2336 (5) | 0.047 (2) | |
H8A | 0.1184 | 1.4313 | 0.2441 | 0.056* | |
H8B | 0.2597 | 1.4052 | 0.1984 | 0.056* | |
C9 | 0.2638 (9) | 1.3411 (8) | 0.3015 (5) | 0.046 (2) | |
C10 | 0.3310 (9) | 1.1836 (7) | 0.3890 (5) | 0.049 (3) | |
H10A | 0.2702 | 1.2188 | 0.4323 | 0.059* | |
H10B | 0.4114 | 1.1949 | 0.3865 | 0.059* | |
C11 | 0.3591 (8) | 1.0559 (8) | 0.3889 (5) | 0.041 (2) | |
N3 | 0.5412 (7) | 0.4370 (6) | 0.2113 (4) | 0.0417 (19) | |
N4 | 0.5862 (8) | 0.4291 (6) | 0.3374 (4) | 0.0435 (19) | |
O5 | 0.5765 (6) | 0.2021 (5) | 0.2283 (3) | 0.0474 (16) | |
O6 | 0.5258 (7) | 0.6230 (5) | 0.3463 (4) | 0.0581 (19) | |
O7 | 0.6174 (6) | 0.2188 (5) | 0.3696 (3) | 0.0446 (16) | |
O8 | 0.6362 (7) | 0.2256 (6) | 0.4811 (4) | 0.063 (2) | |
Br2 | 0.46442 (13) | 0.23936 (12) | −0.06656 (6) | 0.0801 (4) | |
C12 | 0.5505 (9) | 0.2164 (8) | 0.1645 (5) | 0.040 (2) | |
C13 | 0.5470 (9) | 0.1213 (8) | 0.1328 (5) | 0.053 (3) | |
H13 | 0.5622 | 0.0517 | 0.1581 | 0.064* | |
C14 | 0.5217 (9) | 0.1298 (9) | 0.0660 (5) | 0.054 (3) | |
H14 | 0.5216 | 0.0653 | 0.0463 | 0.064* | |
C15 | 0.4965 (9) | 0.2309 (10) | 0.0273 (5) | 0.055 (3) | |
C16 | 0.4975 (10) | 0.3253 (10) | 0.0570 (5) | 0.055 (3) | |
H16 | 0.4806 | 0.3940 | 0.0306 | 0.066* | |
C17 | 0.5222 (8) | 0.3229 (7) | 0.1237 (5) | 0.040 (2) | |
C18 | 0.5208 (9) | 0.4264 (8) | 0.1511 (5) | 0.044 (2) | |
H18 | 0.5031 | 0.4916 | 0.1214 | 0.053* | |
C19 | 0.5342 (10) | 0.5486 (7) | 0.2352 (5) | 0.046 (2) | |
H19A | 0.4508 | 0.6103 | 0.2306 | 0.056* | |
H19B | 0.6038 | 0.5686 | 0.2059 | 0.056* | |
C20 | 0.5487 (8) | 0.5350 (8) | 0.3117 (5) | 0.043 (2) | |
C21 | 0.6000 (10) | 0.3978 (8) | 0.4100 (5) | 0.048 (2) | |
H21A | 0.5223 | 0.4464 | 0.4424 | 0.057* | |
H21B | 0.6751 | 0.4087 | 0.4191 | 0.057* | |
C22 | 0.6188 (8) | 0.2721 (8) | 0.4216 (5) | 0.039 (2) | |
N5 | 0.8962 (7) | 0.1899 (6) | 0.2330 (4) | 0.0413 (18) | |
N6 | 0.9518 (8) | 0.1983 (7) | 0.3548 (4) | 0.052 (2) | |
O9 | 0.8834 (6) | 0.4172 (5) | 0.2036 (4) | 0.0520 (17) | |
O10 | 0.9439 (7) | 0.0259 (6) | 0.3990 (4) | 0.0586 (19) | |
O11 | 0.9311 (7) | 0.4096 (6) | 0.3447 (4) | 0.061 (2) | |
O12 | 0.9834 (9) | 0.4082 (8) | 0.4504 (5) | 0.094 (3) | |
Br3 | 0.78521 (13) | 0.36008 (12) | −0.08322 (6) | 0.0845 (4) | |
C23 | 0.8651 (9) | 0.3978 (8) | 0.1420 (6) | 0.050 (3) | |
C24 | 0.8514 (11) | 0.4864 (9) | 0.0883 (6) | 0.068 (3) | |
H24 | 0.8589 | 0.5544 | 0.0973 | 0.081* | |
C25 | 0.8271 (11) | 0.4730 (10) | 0.0230 (6) | 0.072 (4) | |
H25 | 0.8160 | 0.5328 | −0.0106 | 0.086* | |
C26 | 0.8195 (10) | 0.3738 (10) | 0.0077 (5) | 0.058 (3) | |
C27 | 0.8329 (9) | 0.2851 (8) | 0.0571 (5) | 0.049 (3) | |
H27 | 0.8254 | 0.2181 | 0.0460 | 0.059* | |
C28 | 0.8573 (8) | 0.2941 (8) | 0.1233 (5) | 0.043 (2) | |
C29 | 0.8740 (9) | 0.1941 (8) | 0.1710 (5) | 0.045 (2) | |
H29 | 0.8680 | 0.1296 | 0.1549 | 0.054* | |
C30 | 0.9176 (10) | 0.0819 (9) | 0.2774 (5) | 0.053 (3) | |
H30A | 0.9932 | 0.0180 | 0.2535 | 0.063* | |
H30B | 0.8416 | 0.0621 | 0.2840 | 0.063* | |
C31 | 0.9400 (9) | 0.1009 (9) | 0.3500 (6) | 0.047 (2) | |
C32 | 0.9699 (10) | 0.2377 (10) | 0.4160 (5) | 0.060 (3) | |
H32A | 1.0547 | 0.1874 | 0.4267 | 0.072* | |
H32B | 0.9026 | 0.2352 | 0.4564 | 0.072* | |
C33 | 0.9625 (11) | 0.3609 (11) | 0.4038 (6) | 0.061 (3) | |
O13 | 0.1678 (6) | 0.9346 (6) | 0.4526 (3) | 0.0549 (18) | |
H13C | 0.1034 | 0.9740 | 0.4355 | 0.082* | |
H13D | 0.1441 | 0.9375 | 0.4961 | 0.082* | |
O14 | 0.5569 (7) | 0.8233 (6) | 0.2872 (4) | 0.068 (2) | |
H14C | 0.5886 | 0.8665 | 0.2973 | 0.102* | |
H14D | 0.6179 | 0.7609 | 0.2763 | 0.102* | |
O15 | 0.6120 (7) | 0.7442 (6) | 0.4329 (4) | 0.078 (2) | |
H15C | 0.6502 | 0.7875 | 0.4326 | 0.117* | |
H15D | 0.6513 | 0.6837 | 0.4530 | 0.117* | |
O16 | 0.2575 (7) | 0.6866 (6) | 0.4157 (4) | 0.065 (2) | |
H16C | 0.1813 | 0.7200 | 0.4104 | 0.098* | |
H16D | 0.2678 | 0.6195 | 0.4277 | 0.098* | |
O17 | 0.2747 (7) | 0.8342 (6) | 0.2964 (3) | 0.0599 (19) | |
H17C | 0.2712 | 0.8845 | 0.2655 | 0.090* | |
H17D | 0.2735 | 0.7785 | 0.2783 | 0.090* | |
O18 | 0.7914 (9) | 0.3448 (8) | −0.2578 (5) | 0.096 (3) | |
H18C | 0.8687 | 0.2994 | −0.2650 | 0.143* | |
H18D | 0.7745 | 0.3727 | −0.2183 | 0.143* | |
O19 | 0.7208 (7) | 0.5454 (7) | 0.5365 (4) | 0.078 (2) | |
H19C | 0.7281 | 0.5695 | 0.5727 | 0.116* | |
H19D | 0.7937 | 0.5200 | 0.5106 | 0.116* | |
O20 | 0.6630 (8) | −0.0177 (6) | 0.2875 (4) | 0.071 (2) | |
H20C | 0.6223 | 0.0519 | 0.2816 | 0.106* | |
H20D | 0.6555 | −0.0296 | 0.3306 | 0.106* | |
O21 | 0.7143 (9) | −0.0690 (8) | 0.4243 (4) | 0.092 (3) | |
H21C | 0.6780 | −0.0267 | 0.4589 | 0.138* | |
H21D | 0.7634 | −0.0425 | 0.3978 | 0.138* | |
O22 | 0.8077 (9) | 0.6369 (8) | 0.2636 (6) | 0.135 (5) | |
H22C | 0.8436 | 0.5740 | 0.2436 | 0.203* | |
H22D | 0.8594 | 0.6695 | 0.2533 | 0.203* | |
O23 | 0.9336 (10) | −0.2063 (10) | 0.2498 (6) | 0.136 (4) | |
H23C | 0.9059 | −0.2118 | 0.2149 | 0.204* | |
H23D | 0.8793 | −0.1480 | 0.2716 | 0.204* | |
O24 | 0.9991 (18) | −0.2312 (19) | 0.4045 (11) | 0.126 (9) | 0.503 (17) |
H24C | 0.9222 | −0.2152 | 0.4239 | 0.126* | 0.503 (17) |
H24D | 1.0031 | −0.1732 | 0.3824 | 0.126* | 0.503 (17) |
O25 | 0.931 (3) | 0.638 (2) | 0.4086 (15) | 0.192 (15) | 0.497 (17) |
H25C | 0.9342 | 0.5850 | 0.4380 | 0.192* | 0.497 (17) |
H25D | 0.8606 | 0.6591 | 0.3961 | 0.192* | 0.497 (17) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Nd1 | 0.0427 (3) | 0.0282 (3) | 0.0362 (3) | −0.0106 (2) | −0.0079 (2) | −0.0003 (2) |
Cu1 | 0.0499 (7) | 0.0325 (6) | 0.0429 (7) | −0.0148 (5) | −0.0108 (6) | 0.0023 (5) |
Cu2 | 0.0549 (7) | 0.0293 (6) | 0.0372 (7) | −0.0141 (5) | −0.0109 (6) | 0.0022 (5) |
Cu3 | 0.0498 (7) | 0.0454 (7) | 0.0432 (7) | −0.0180 (6) | −0.0044 (6) | −0.0041 (5) |
N1 | 0.041 (5) | 0.034 (4) | 0.049 (5) | −0.011 (4) | −0.001 (4) | 0.003 (4) |
N2 | 0.052 (5) | 0.040 (5) | 0.043 (5) | −0.019 (4) | −0.013 (4) | 0.007 (4) |
O1 | 0.066 (4) | 0.039 (4) | 0.040 (4) | −0.021 (3) | −0.013 (3) | −0.001 (3) |
O2 | 0.076 (5) | 0.050 (4) | 0.069 (5) | −0.040 (4) | −0.017 (4) | 0.005 (4) |
O3 | 0.057 (4) | 0.035 (3) | 0.041 (4) | −0.020 (3) | −0.014 (3) | −0.002 (3) |
O4 | 0.059 (4) | 0.033 (3) | 0.051 (4) | −0.011 (3) | −0.025 (4) | 0.001 (3) |
Br1 | 0.0837 (9) | 0.1016 (10) | 0.0514 (8) | −0.0024 (8) | −0.0242 (7) | −0.0145 (7) |
C1 | 0.036 (5) | 0.054 (6) | 0.036 (6) | −0.003 (4) | 0.002 (4) | −0.021 (5) |
C2 | 0.068 (7) | 0.060 (7) | 0.048 (7) | −0.014 (6) | −0.010 (6) | −0.013 (5) |
C3 | 0.069 (8) | 0.074 (8) | 0.060 (8) | −0.016 (7) | −0.017 (6) | −0.014 (6) |
C4 | 0.035 (6) | 0.083 (8) | 0.047 (7) | 0.001 (6) | −0.009 (5) | −0.014 (6) |
C5 | 0.047 (6) | 0.060 (7) | 0.049 (7) | −0.018 (5) | −0.007 (5) | 0.006 (5) |
C6 | 0.043 (6) | 0.046 (6) | 0.046 (6) | −0.010 (5) | −0.015 (5) | 0.008 (5) |
C7 | 0.044 (6) | 0.057 (6) | 0.047 (7) | −0.022 (5) | −0.007 (5) | 0.017 (5) |
C8 | 0.056 (6) | 0.043 (5) | 0.038 (6) | −0.023 (5) | −0.006 (5) | 0.018 (4) |
C9 | 0.040 (6) | 0.042 (6) | 0.048 (6) | −0.014 (5) | 0.007 (5) | −0.005 (5) |
C10 | 0.047 (6) | 0.035 (5) | 0.067 (7) | −0.015 (5) | −0.006 (5) | −0.014 (5) |
C11 | 0.027 (5) | 0.042 (5) | 0.045 (6) | −0.008 (4) | 0.005 (4) | −0.009 (4) |
N3 | 0.051 (5) | 0.032 (4) | 0.039 (5) | −0.015 (4) | −0.004 (4) | −0.004 (3) |
N4 | 0.063 (5) | 0.031 (4) | 0.038 (5) | −0.021 (4) | −0.011 (4) | 0.004 (3) |
O5 | 0.060 (4) | 0.037 (4) | 0.043 (4) | −0.015 (3) | −0.011 (3) | −0.008 (3) |
O6 | 0.065 (5) | 0.035 (4) | 0.068 (5) | −0.011 (3) | −0.012 (4) | −0.014 (3) |
O7 | 0.053 (4) | 0.041 (4) | 0.044 (4) | −0.021 (3) | −0.017 (3) | 0.007 (3) |
O8 | 0.078 (5) | 0.072 (5) | 0.041 (4) | −0.028 (4) | −0.020 (4) | 0.011 (4) |
Br2 | 0.0808 (9) | 0.1000 (10) | 0.0525 (7) | −0.0192 (8) | −0.0255 (7) | −0.0126 (7) |
C12 | 0.037 (5) | 0.047 (5) | 0.037 (5) | −0.016 (4) | −0.008 (4) | −0.007 (4) |
C13 | 0.051 (6) | 0.043 (6) | 0.058 (7) | −0.005 (5) | −0.021 (5) | −0.008 (5) |
C14 | 0.045 (6) | 0.062 (7) | 0.043 (6) | −0.011 (5) | −0.001 (5) | −0.017 (5) |
C15 | 0.040 (6) | 0.077 (8) | 0.043 (6) | −0.015 (5) | −0.011 (5) | −0.002 (6) |
C16 | 0.051 (6) | 0.066 (7) | 0.045 (6) | −0.019 (5) | −0.014 (5) | 0.001 (5) |
C17 | 0.035 (5) | 0.038 (5) | 0.037 (5) | −0.004 (4) | −0.006 (4) | 0.000 (4) |
C18 | 0.041 (6) | 0.036 (5) | 0.045 (6) | −0.007 (4) | −0.005 (5) | 0.007 (4) |
C19 | 0.062 (6) | 0.031 (5) | 0.052 (6) | −0.024 (5) | −0.012 (5) | −0.000 (4) |
C20 | 0.030 (5) | 0.041 (6) | 0.058 (7) | −0.014 (4) | −0.001 (5) | −0.010 (5) |
C21 | 0.052 (6) | 0.048 (6) | 0.042 (6) | −0.019 (5) | −0.003 (5) | −0.011 (5) |
C22 | 0.035 (5) | 0.044 (5) | 0.035 (5) | −0.016 (4) | −0.005 (4) | 0.008 (4) |
N5 | 0.042 (5) | 0.038 (4) | 0.036 (5) | −0.011 (4) | 0.001 (4) | −0.000 (3) |
N6 | 0.049 (5) | 0.058 (6) | 0.040 (5) | −0.017 (4) | −0.004 (4) | 0.001 (4) |
O9 | 0.063 (5) | 0.043 (4) | 0.051 (4) | −0.020 (3) | −0.015 (4) | −0.001 (3) |
O10 | 0.063 (5) | 0.051 (4) | 0.048 (4) | −0.011 (4) | −0.009 (4) | 0.009 (4) |
O11 | 0.071 (5) | 0.069 (5) | 0.049 (5) | −0.035 (4) | −0.003 (4) | −0.012 (4) |
O12 | 0.108 (7) | 0.118 (8) | 0.065 (6) | −0.052 (6) | −0.012 (5) | −0.021 (5) |
Br3 | 0.0856 (9) | 0.0895 (9) | 0.0505 (7) | −0.0006 (7) | −0.0245 (7) | 0.0013 (6) |
C23 | 0.040 (6) | 0.037 (5) | 0.057 (7) | −0.007 (4) | −0.000 (5) | 0.006 (5) |
C24 | 0.080 (8) | 0.048 (7) | 0.066 (8) | −0.014 (6) | −0.023 (7) | 0.009 (6) |
C25 | 0.084 (9) | 0.050 (7) | 0.054 (8) | −0.008 (6) | −0.003 (6) | 0.020 (6) |
C26 | 0.049 (6) | 0.060 (7) | 0.045 (6) | −0.003 (5) | −0.008 (5) | 0.000 (5) |
C27 | 0.046 (6) | 0.042 (6) | 0.045 (6) | −0.004 (5) | −0.007 (5) | 0.002 (5) |
C28 | 0.034 (5) | 0.037 (5) | 0.048 (6) | −0.007 (4) | −0.003 (5) | −0.001 (4) |
C29 | 0.044 (6) | 0.042 (5) | 0.042 (6) | −0.013 (5) | −0.001 (5) | −0.006 (4) |
C30 | 0.046 (6) | 0.057 (6) | 0.055 (7) | −0.023 (5) | −0.009 (5) | 0.007 (5) |
C31 | 0.035 (6) | 0.042 (6) | 0.052 (7) | −0.006 (4) | −0.002 (5) | −0.002 (5) |
C32 | 0.049 (7) | 0.087 (9) | 0.040 (6) | −0.027 (6) | −0.003 (5) | 0.010 (6) |
C33 | 0.067 (8) | 0.081 (8) | 0.036 (6) | −0.036 (7) | 0.007 (6) | −0.019 (6) |
O13 | 0.045 (4) | 0.064 (5) | 0.035 (4) | −0.004 (3) | −0.003 (3) | 0.007 (3) |
O14 | 0.073 (5) | 0.050 (4) | 0.071 (5) | −0.025 (4) | 0.009 (4) | −0.011 (4) |
O15 | 0.067 (5) | 0.065 (5) | 0.110 (7) | −0.021 (4) | −0.039 (5) | −0.006 (5) |
O16 | 0.064 (5) | 0.056 (5) | 0.080 (6) | −0.032 (4) | −0.011 (4) | 0.012 (4) |
O17 | 0.087 (5) | 0.047 (4) | 0.053 (4) | −0.029 (4) | −0.031 (4) | 0.015 (3) |
O18 | 0.107 (7) | 0.099 (7) | 0.096 (7) | −0.052 (6) | −0.024 (6) | −0.008 (5) |
O19 | 0.071 (5) | 0.089 (6) | 0.070 (6) | −0.030 (5) | −0.005 (4) | −0.019 (5) |
O20 | 0.106 (6) | 0.050 (4) | 0.062 (5) | −0.037 (4) | −0.017 (5) | 0.010 (4) |
O21 | 0.114 (7) | 0.099 (7) | 0.065 (6) | −0.044 (6) | −0.017 (5) | −0.001 (5) |
O22 | 0.100 (8) | 0.058 (6) | 0.227 (14) | −0.028 (6) | 0.018 (8) | −0.032 (7) |
O23 | 0.120 (9) | 0.137 (10) | 0.153 (11) | −0.049 (8) | −0.015 (8) | −0.043 (8) |
O24 | 0.097 (11) | 0.155 (13) | 0.130 (12) | −0.035 (8) | −0.037 (8) | −0.047 (8) |
O25 | 0.201 (17) | 0.168 (17) | 0.185 (17) | −0.060 (10) | −0.023 (10) | 0.006 (9) |
Nd1—O6 | 2.345 (6) | C15—C16 | 1.373 (14) |
Nd1—O8i | 2.374 (7) | C16—C17 | 1.369 (12) |
Nd1—O17 | 2.472 (6) | C16—H16 | 0.9300 |
Nd1—O14 | 2.490 (7) | C17—C18 | 1.447 (12) |
Nd1—O13 | 2.495 (6) | C18—H18 | 0.9300 |
Nd1—O16 | 2.532 (7) | C19—C20 | 1.503 (13) |
Nd1—O15 | 2.534 (7) | C19—H19A | 0.9700 |
Nd1—O4 | 2.576 (6) | C19—H19B | 0.9700 |
Nd1—O3 | 2.626 (6) | C21—C22 | 1.510 (12) |
Cu1—O1 | 1.879 (6) | C21—H21A | 0.9700 |
Cu1—N2 | 1.880 (7) | C21—H21B | 0.9700 |
Cu1—N1 | 1.929 (8) | N5—C29 | 1.264 (11) |
Cu1—O3 | 1.961 (6) | N5—C30 | 1.495 (12) |
Cu2—N4 | 1.878 (7) | N6—C31 | 1.300 (12) |
Cu2—O5 | 1.882 (6) | N6—C32 | 1.408 (12) |
Cu2—N3 | 1.942 (7) | O9—C23 | 1.310 (12) |
Cu2—O7 | 1.974 (6) | O10—C31 | 1.261 (11) |
Cu3—O9 | 1.888 (7) | O11—C33 | 1.289 (13) |
Cu3—N6 | 1.901 (8) | O12—C33 | 1.236 (12) |
Cu3—N5 | 1.927 (7) | Br3—C26 | 1.913 (10) |
Cu3—O11 | 1.952 (7) | C23—C24 | 1.428 (14) |
N1—C7 | 1.265 (12) | C23—C28 | 1.429 (13) |
N1—C8 | 1.478 (11) | C24—C25 | 1.384 (15) |
N2—C9 | 1.335 (11) | C24—H24 | 0.9300 |
N2—C10 | 1.455 (12) | C25—C26 | 1.351 (15) |
O1—C1 | 1.316 (11) | C25—H25 | 0.9300 |
O2—C9 | 1.238 (11) | C26—C27 | 1.375 (14) |
O3—C11 | 1.292 (10) | C27—C28 | 1.387 (13) |
O4—C11 | 1.251 (10) | C27—H27 | 0.9300 |
Br1—C4 | 1.906 (10) | C28—C29 | 1.455 (13) |
C1—C2 | 1.404 (13) | C29—H29 | 0.9300 |
C1—C6 | 1.434 (13) | C30—C31 | 1.533 (13) |
C2—C3 | 1.377 (14) | C30—H30A | 0.9700 |
C2—H2 | 0.9300 | C30—H30B | 0.9700 |
C3—C4 | 1.371 (16) | C32—C33 | 1.516 (15) |
C3—H3 | 0.9300 | C32—H32A | 0.9700 |
C4—C5 | 1.365 (14) | C32—H32B | 0.9700 |
C5—C6 | 1.405 (13) | O13—H13C | 0.8200 |
C5—H5 | 0.9300 | O13—H13D | 0.8201 |
C6—C7 | 1.420 (13) | O14—H14C | 0.8200 |
C7—H7 | 0.9300 | O14—H14D | 0.8200 |
C8—C9 | 1.531 (13) | O15—H15C | 0.8215 |
C8—H8A | 0.9700 | O15—H15D | 0.8199 |
C8—H8B | 0.9700 | O16—H16C | 0.8209 |
C10—C11 | 1.508 (12) | O16—H16D | 0.8210 |
C10—H10A | 0.9700 | O17—H17C | 0.8200 |
C10—H10B | 0.9700 | O17—H17D | 0.8197 |
N3—C18 | 1.260 (11) | O18—H18C | 0.8218 |
N3—C19 | 1.489 (10) | O18—H18D | 0.8201 |
N4—C20 | 1.307 (11) | O19—H19C | 0.8200 |
N4—C21 | 1.441 (11) | O19—H19D | 0.8201 |
O5—C12 | 1.305 (10) | O20—H20C | 0.8200 |
O6—C20 | 1.256 (10) | O20—H20D | 0.8200 |
O7—C22 | 1.266 (10) | O21—H21C | 0.8200 |
O8—C22 | 1.252 (10) | O21—H21D | 0.8201 |
O8—Nd1i | 2.374 (7) | O22—H22C | 0.8207 |
Br2—C15 | 1.906 (10) | O22—H22D | 0.8232 |
C12—C13 | 1.414 (12) | O23—H23C | 0.8209 |
C12—C17 | 1.440 (12) | O23—H23D | 0.8236 |
C13—C14 | 1.364 (13) | O24—H24C | 0.8205 |
C13—H13 | 0.9300 | O24—H24D | 0.8203 |
C14—C15 | 1.367 (14) | O25—H25C | 0.8214 |
C14—H14 | 0.9300 | O25—H25D | 0.8206 |
O6—Nd1—O8i | 103.9 (3) | C22—O7—Cu2 | 114.7 (6) |
O6—Nd1—O17 | 85.6 (2) | C22—O8—Nd1i | 161.1 (7) |
O8i—Nd1—O17 | 138.8 (2) | O5—C12—C13 | 118.2 (9) |
O6—Nd1—O14 | 70.2 (2) | O5—C12—C17 | 125.0 (8) |
O8i—Nd1—O14 | 143.2 (3) | C13—C12—C17 | 116.8 (8) |
O17—Nd1—O14 | 77.9 (2) | C14—C13—C12 | 121.3 (10) |
O6—Nd1—O13 | 144.1 (2) | C14—C13—H13 | 119.3 |
O8i—Nd1—O13 | 69.8 (2) | C12—C13—H13 | 119.3 |
O17—Nd1—O13 | 79.2 (2) | C13—C14—C15 | 121.5 (10) |
O14—Nd1—O13 | 135.8 (2) | C13—C14—H14 | 119.3 |
O6—Nd1—O16 | 71.6 (2) | C15—C14—H14 | 119.3 |
O8i—Nd1—O16 | 76.3 (2) | C14—C15—C16 | 118.6 (10) |
O17—Nd1—O16 | 68.9 (2) | C14—C15—Br2 | 120.5 (8) |
O14—Nd1—O16 | 130.5 (2) | C16—C15—Br2 | 120.9 (9) |
O13—Nd1—O16 | 72.6 (2) | C17—C16—C15 | 123.0 (10) |
O6—Nd1—O15 | 73.3 (2) | C17—C16—H16 | 118.5 |
O8i—Nd1—O15 | 70.5 (3) | C15—C16—H16 | 118.5 |
O17—Nd1—O15 | 148.5 (2) | C16—C17—C12 | 118.8 (9) |
O14—Nd1—O15 | 73.2 (3) | C16—C17—C18 | 119.5 (9) |
O13—Nd1—O15 | 131.0 (2) | C12—C17—C18 | 121.7 (8) |
O16—Nd1—O15 | 123.1 (2) | N3—C18—C17 | 126.4 (9) |
O6—Nd1—O4 | 140.8 (2) | N3—C18—H18 | 116.8 |
O8i—Nd1—O4 | 79.8 (2) | C17—C18—H18 | 116.8 |
O17—Nd1—O4 | 117.6 (2) | N3—C19—C20 | 108.5 (7) |
O14—Nd1—O4 | 83.7 (2) | N3—C19—H19A | 110.0 |
O13—Nd1—O4 | 74.4 (2) | C20—C19—H19A | 110.0 |
O16—Nd1—O4 | 144.2 (2) | N3—C19—H19B | 110.0 |
O15—Nd1—O4 | 71.4 (2) | C20—C19—H19B | 110.0 |
O6—Nd1—O3 | 133.7 (2) | H19A—C19—H19B | 108.4 |
O8i—Nd1—O3 | 121.3 (2) | O6—C20—N4 | 124.4 (9) |
O17—Nd1—O3 | 67.63 (19) | O6—C20—C19 | 119.6 (9) |
O14—Nd1—O3 | 67.7 (2) | N4—C20—C19 | 116.0 (8) |
O13—Nd1—O3 | 68.7 (2) | N4—C21—C22 | 108.2 (7) |
O16—Nd1—O3 | 125.7 (2) | N4—C21—H21A | 110.1 |
O15—Nd1—O3 | 111.0 (2) | C22—C21—H21A | 110.1 |
O4—Nd1—O3 | 50.28 (18) | N4—C21—H21B | 110.1 |
O1—Cu1—N2 | 179.2 (3) | C22—C21—H21B | 110.1 |
O1—Cu1—N1 | 95.7 (3) | H21A—C21—H21B | 108.4 |
N2—Cu1—N1 | 85.0 (3) | O8—C22—O7 | 123.5 (9) |
O1—Cu1—O3 | 96.0 (3) | O8—C22—C21 | 119.0 (9) |
N2—Cu1—O3 | 83.3 (3) | O7—C22—C21 | 117.5 (8) |
N1—Cu1—O3 | 166.4 (3) | C29—N5—C30 | 120.5 (8) |
N4—Cu2—O5 | 177.4 (3) | C29—N5—Cu3 | 127.2 (7) |
N4—Cu2—N3 | 84.7 (3) | C30—N5—Cu3 | 112.3 (6) |
O5—Cu2—N3 | 94.8 (3) | C31—N6—C32 | 125.4 (9) |
N4—Cu2—O7 | 83.1 (3) | C31—N6—Cu3 | 118.3 (7) |
O5—Cu2—O7 | 97.5 (3) | C32—N6—Cu3 | 115.5 (7) |
N3—Cu2—O7 | 167.7 (3) | C23—O9—Cu3 | 125.5 (6) |
O9—Cu3—N6 | 177.4 (3) | C33—O11—Cu3 | 115.1 (7) |
O9—Cu3—N5 | 95.0 (3) | O9—C23—C24 | 118.4 (9) |
N6—Cu3—N5 | 84.9 (3) | O9—C23—C28 | 125.4 (9) |
O9—Cu3—O11 | 96.8 (3) | C24—C23—C28 | 116.2 (10) |
N6—Cu3—O11 | 83.5 (3) | C25—C24—C23 | 121.2 (11) |
N5—Cu3—O11 | 168.1 (3) | C25—C24—H24 | 119.4 |
C7—N1—C8 | 122.1 (8) | C23—C24—H24 | 119.4 |
C7—N1—Cu1 | 124.5 (7) | C26—C25—C24 | 120.7 (10) |
C8—N1—Cu1 | 112.8 (6) | C26—C25—H25 | 119.7 |
C9—N2—C10 | 123.4 (8) | C24—C25—H25 | 119.7 |
C9—N2—Cu1 | 118.1 (6) | C25—C26—C27 | 120.7 (10) |
C10—N2—Cu1 | 116.8 (6) | C25—C26—Br3 | 118.9 (9) |
C1—O1—Cu1 | 125.5 (6) | C27—C26—Br3 | 120.4 (9) |
C11—O3—Cu1 | 114.7 (6) | C26—C27—C28 | 120.9 (10) |
C11—O3—Nd1 | 92.7 (5) | C26—C27—H27 | 119.5 |
Cu1—O3—Nd1 | 152.6 (3) | C28—C27—H27 | 119.5 |
C11—O4—Nd1 | 96.1 (5) | C27—C28—C23 | 120.2 (9) |
O1—C1—C2 | 118.4 (10) | C27—C28—C29 | 116.7 (9) |
O1—C1—C6 | 123.5 (8) | C23—C28—C29 | 123.1 (9) |
C2—C1—C6 | 118.0 (9) | N5—C29—C28 | 123.9 (9) |
C3—C2—C1 | 121.6 (11) | N5—C29—H29 | 118.1 |
C3—C2—H2 | 119.2 | C28—C29—H29 | 118.1 |
C1—C2—H2 | 119.2 | N5—C30—C31 | 109.7 (8) |
C4—C3—C2 | 120.1 (11) | N5—C30—H30A | 109.7 |
C4—C3—H3 | 119.9 | C31—C30—H30A | 109.7 |
C2—C3—H3 | 119.9 | N5—C30—H30B | 109.7 |
C5—C4—C3 | 120.2 (10) | C31—C30—H30B | 109.7 |
C5—C4—Br1 | 120.0 (9) | H30A—C30—H30B | 108.2 |
C3—C4—Br1 | 119.8 (9) | O10—C31—N6 | 125.8 (10) |
C4—C5—C6 | 122.2 (10) | O10—C31—C30 | 120.1 (9) |
C4—C5—H5 | 118.9 | N6—C31—C30 | 114.2 (9) |
C6—C5—H5 | 118.9 | N6—C32—C33 | 109.8 (9) |
C5—C6—C7 | 117.7 (9) | N6—C32—H32A | 109.7 |
C5—C6—C1 | 117.7 (9) | C33—C32—H32A | 109.7 |
C7—C6—C1 | 124.5 (9) | N6—C32—H32B | 109.7 |
N1—C7—C6 | 125.3 (9) | C33—C32—H32B | 109.7 |
N1—C7—H7 | 117.4 | H32A—C32—H32B | 108.2 |
C6—C7—H7 | 117.4 | O12—C33—O11 | 124.8 (12) |
N1—C8—C9 | 109.7 (7) | O12—C33—C32 | 119.3 (11) |
N1—C8—H8A | 109.7 | O11—C33—C32 | 115.9 (9) |
C9—C8—H8A | 109.7 | Nd1—O13—H13C | 130.4 |
N1—C8—H8B | 109.7 | Nd1—O13—H13D | 122.0 |
C9—C8—H8B | 109.7 | H13C—O13—H13D | 107.3 |
H8A—C8—H8B | 108.2 | Nd1—O14—H14C | 107.5 |
O2—C9—N2 | 128.2 (10) | Nd1—O14—H14D | 112.5 |
O2—C9—C8 | 118.8 (9) | H14C—O14—H14D | 106.9 |
N2—C9—C8 | 113.0 (8) | Nd1—O15—H15C | 123.3 |
N2—C10—C11 | 107.3 (7) | Nd1—O15—H15D | 128.7 |
N2—C10—H10A | 110.3 | H15C—O15—H15D | 107.4 |
C11—C10—H10A | 110.3 | Nd1—O16—H16C | 116.2 |
N2—C10—H10B | 110.3 | Nd1—O16—H16D | 137.0 |
C11—C10—H10B | 110.3 | H16C—O16—H16D | 106.7 |
H10A—C10—H10B | 108.5 | Nd1—O17—H17C | 122.4 |
O4—C11—O3 | 120.7 (8) | Nd1—O17—H17D | 121.2 |
O4—C11—C10 | 121.6 (8) | H17C—O17—H17D | 107.6 |
O3—C11—C10 | 117.7 (8) | H18C—O18—H18D | 107.4 |
C18—N3—C19 | 122.2 (8) | H19C—O19—H19D | 107.7 |
C18—N3—Cu2 | 125.4 (6) | H20C—O20—H20D | 106.9 |
C19—N3—Cu2 | 112.3 (6) | H21C—O21—H21D | 107.7 |
C20—N4—C21 | 124.8 (8) | H22C—O22—H22D | 107.0 |
C20—N4—Cu2 | 117.0 (6) | H23C—O23—H23D | 107.7 |
C21—N4—Cu2 | 116.1 (6) | H24C—O24—H24D | 107.3 |
C12—O5—Cu2 | 126.6 (6) | H25C—O25—H25D | 106.8 |
C20—O6—Nd1 | 154.0 (6) | ||
O1—Cu1—N1—C7 | −11.2 (8) | O13—Nd1—O6—C20 | 40.0 (18) |
N2—Cu1—N1—C7 | 169.2 (8) | O16—Nd1—O6—C20 | 44.4 (16) |
O3—Cu1—N1—C7 | 138.2 (12) | O15—Nd1—O6—C20 | 178.9 (16) |
O1—Cu1—N1—C8 | 177.5 (6) | O4—Nd1—O6—C20 | −154.6 (15) |
N2—Cu1—N1—C8 | −2.2 (6) | O3—Nd1—O6—C20 | −77.8 (16) |
O3—Cu1—N1—C8 | −33.1 (16) | N4—Cu2—O7—C22 | 6.1 (6) |
N1—Cu1—N2—C9 | −5.9 (7) | O5—Cu2—O7—C22 | −176.5 (6) |
O3—Cu1—N2—C9 | 167.1 (7) | N3—Cu2—O7—C22 | 7.9 (17) |
N1—Cu1—N2—C10 | −171.6 (7) | Cu2—O5—C12—C13 | −176.2 (6) |
O3—Cu1—N2—C10 | 1.4 (7) | Cu2—O5—C12—C17 | 2.5 (13) |
N1—Cu1—O1—C1 | 7.8 (7) | O5—C12—C13—C14 | −179.4 (9) |
O3—Cu1—O1—C1 | −165.2 (7) | C17—C12—C13—C14 | 1.9 (14) |
O1—Cu1—O3—C11 | 177.3 (6) | C12—C13—C14—C15 | −1.1 (15) |
N2—Cu1—O3—C11 | −3.2 (6) | C13—C14—C15—C16 | 0.2 (15) |
N1—Cu1—O3—C11 | 27.9 (15) | C13—C14—C15—Br2 | 178.9 (7) |
O1—Cu1—O3—Nd1 | −3.5 (7) | C14—C15—C16—C17 | −0.2 (16) |
N2—Cu1—O3—Nd1 | 176.1 (7) | Br2—C15—C16—C17 | −178.9 (7) |
N1—Cu1—O3—Nd1 | −152.9 (10) | C15—C16—C17—C12 | 1.0 (15) |
O6—Nd1—O3—C11 | −129.3 (5) | C15—C16—C17—C18 | −179.7 (9) |
O8i—Nd1—O3—C11 | 36.6 (6) | O5—C12—C17—C16 | 179.6 (9) |
O17—Nd1—O3—C11 | 171.2 (5) | C13—C12—C17—C16 | −1.7 (13) |
O14—Nd1—O3—C11 | −103.2 (5) | O5—C12—C17—C18 | 0.3 (14) |
O13—Nd1—O3—C11 | 84.5 (5) | C13—C12—C17—C18 | 179.0 (8) |
O16—Nd1—O3—C11 | 132.1 (5) | C19—N3—C18—C17 | −178.5 (8) |
O15—Nd1—O3—C11 | −42.7 (5) | Cu2—N3—C18—C17 | −1.0 (14) |
O4—Nd1—O3—C11 | −2.5 (5) | C16—C17—C18—N3 | 179.7 (9) |
O6—Nd1—O3—Cu1 | 51.4 (8) | C12—C17—C18—N3 | −1.0 (15) |
O8i—Nd1—O3—Cu1 | −142.7 (6) | C18—N3—C19—C20 | 173.8 (8) |
O17—Nd1—O3—Cu1 | −8.1 (6) | Cu2—N3—C19—C20 | −3.9 (9) |
O14—Nd1—O3—Cu1 | 77.5 (7) | Nd1—O6—C20—N4 | −123.4 (14) |
O13—Nd1—O3—Cu1 | −94.8 (7) | Nd1—O6—C20—C19 | 57.2 (19) |
O16—Nd1—O3—Cu1 | −47.2 (8) | C21—N4—C20—O6 | 3.6 (15) |
O15—Nd1—O3—Cu1 | 138.0 (7) | Cu2—N4—C20—O6 | 166.3 (7) |
O4—Nd1—O3—Cu1 | 178.2 (8) | C21—N4—C20—C19 | −177.0 (8) |
O6—Nd1—O4—C11 | 116.4 (6) | Cu2—N4—C20—C19 | −14.2 (11) |
O8i—Nd1—O4—C11 | −144.2 (6) | N3—C19—C20—O6 | −169.1 (8) |
O17—Nd1—O4—C11 | −3.9 (6) | N3—C19—C20—N4 | 11.4 (12) |
O14—Nd1—O4—C11 | 68.8 (6) | C20—N4—C21—C22 | 169.0 (8) |
O13—Nd1—O4—C11 | −72.4 (5) | Cu2—N4—C21—C22 | 6.1 (10) |
O16—Nd1—O4—C11 | −95.6 (6) | Nd1i—O8—C22—O7 | −128.8 (18) |
O15—Nd1—O4—C11 | 143.2 (6) | Nd1i—O8—C22—C21 | 52 (3) |
O3—Nd1—O4—C11 | 2.6 (5) | Cu2—O7—C22—O8 | 176.5 (7) |
Cu1—O1—C1—C2 | −179.6 (7) | Cu2—O7—C22—C21 | −4.2 (10) |
Cu1—O1—C1—C6 | −2.5 (13) | N4—C21—C22—O8 | 178.3 (8) |
O1—C1—C2—C3 | 180.0 (9) | N4—C21—C22—O7 | −1.0 (12) |
C6—C1—C2—C3 | 2.7 (15) | O9—Cu3—N5—C29 | 0.9 (8) |
C1—C2—C3—C4 | −0.9 (17) | N6—Cu3—N5—C29 | −176.5 (8) |
C2—C3—C4—C5 | −0.4 (17) | O11—Cu3—N5—C29 | 172.1 (12) |
C2—C3—C4—Br1 | 179.9 (8) | O9—Cu3—N5—C30 | 178.6 (6) |
C3—C4—C5—C6 | −0.4 (16) | N6—Cu3—N5—C30 | 1.2 (6) |
Br1—C4—C5—C6 | 179.3 (7) | O11—Cu3—N5—C30 | −10.2 (18) |
C4—C5—C6—C7 | −175.3 (9) | N5—Cu3—N6—C31 | −6.3 (7) |
C4—C5—C6—C1 | 2.3 (15) | O11—Cu3—N6—C31 | 171.3 (8) |
O1—C1—C6—C5 | 179.5 (9) | N5—Cu3—N6—C32 | −176.3 (7) |
C2—C1—C6—C5 | −3.3 (14) | O11—Cu3—N6—C32 | 1.4 (7) |
O1—C1—C6—C7 | −3.1 (15) | N5—Cu3—O9—C23 | −2.7 (8) |
C2—C1—C6—C7 | 174.1 (9) | O11—Cu3—O9—C23 | 179.1 (7) |
C8—N1—C7—C6 | 179.8 (9) | O9—Cu3—O11—C33 | −175.4 (7) |
Cu1—N1—C7—C6 | 9.2 (14) | N6—Cu3—O11—C33 | 2.0 (7) |
C5—C6—C7—N1 | 176.7 (9) | N5—Cu3—O11—C33 | 13.4 (19) |
C1—C6—C7—N1 | −0.7 (16) | Cu3—O9—C23—C24 | −176.3 (7) |
C7—N1—C8—C9 | −163.1 (8) | Cu3—O9—C23—C28 | 3.8 (13) |
Cu1—N1—C8—C9 | 8.4 (9) | O9—C23—C24—C25 | −177.6 (10) |
C10—N2—C9—O2 | −2.2 (16) | C28—C23—C24—C25 | 2.3 (15) |
Cu1—N2—C9—O2 | −167.0 (8) | C23—C24—C25—C26 | −1.9 (18) |
C10—N2—C9—C8 | 176.8 (8) | C24—C25—C26—C27 | 1.4 (18) |
Cu1—N2—C9—C8 | 12.0 (11) | C24—C25—C26—Br3 | 179.8 (9) |
N1—C8—C9—O2 | 166.2 (8) | C25—C26—C27—C28 | −1.4 (16) |
N1—C8—C9—N2 | −12.9 (11) | Br3—C26—C27—C28 | −179.8 (7) |
C9—N2—C10—C11 | −164.6 (8) | C26—C27—C28—C23 | 1.9 (14) |
Cu1—N2—C10—C11 | 0.3 (10) | C26—C27—C28—C29 | −178.1 (9) |
Nd1—O4—C11—O3 | −4.8 (9) | O9—C23—C28—C27 | 177.6 (9) |
Nd1—O4—C11—C10 | 175.3 (7) | C24—C23—C28—C27 | −2.3 (14) |
Cu1—O3—C11—O4 | −175.7 (7) | O9—C23—C28—C29 | −2.4 (15) |
Nd1—O3—C11—O4 | 4.7 (9) | C24—C23—C28—C29 | 177.8 (9) |
Cu1—O3—C11—C10 | 4.3 (10) | C30—N5—C29—C28 | −177.5 (8) |
Nd1—O3—C11—C10 | −175.4 (7) | Cu3—N5—C29—C28 | 0.0 (13) |
N2—C10—C11—O4 | 176.9 (8) | C27—C28—C29—N5 | −179.7 (9) |
N2—C10—C11—O3 | −3.0 (11) | C23—C28—C29—N5 | 0.3 (15) |
N4—Cu2—N3—C18 | −179.9 (8) | C29—N5—C30—C31 | −179.1 (8) |
O5—Cu2—N3—C18 | 2.7 (8) | Cu3—N5—C30—C31 | 3.0 (9) |
O7—Cu2—N3—C18 | 178.3 (11) | C32—N6—C31—O10 | −0.6 (16) |
N4—Cu2—N3—C19 | −2.3 (6) | Cu3—N6—C31—O10 | −169.5 (7) |
O5—Cu2—N3—C19 | −179.7 (6) | C32—N6—C31—C30 | 178.4 (9) |
O7—Cu2—N3—C19 | −4.0 (17) | Cu3—N6—C31—C30 | 9.5 (11) |
N3—Cu2—N4—C20 | 9.4 (7) | N5—C30—C31—O10 | 171.2 (8) |
O7—Cu2—N4—C20 | −171.0 (7) | N5—C30—C31—N6 | −7.9 (11) |
N3—Cu2—N4—C21 | 173.7 (7) | C31—N6—C32—C33 | −173.0 (9) |
O7—Cu2—N4—C21 | −6.7 (7) | Cu3—N6—C32—C33 | −3.9 (11) |
N3—Cu2—O5—C12 | −3.4 (8) | Cu3—O11—C33—O12 | 177.0 (9) |
O7—Cu2—O5—C12 | 177.5 (7) | Cu3—O11—C33—C32 | −4.7 (12) |
O8i—Nd1—O6—C20 | 114.6 (16) | N6—C32—C33—O12 | −176.0 (9) |
O17—Nd1—O6—C20 | −24.7 (16) | N6—C32—C33—O11 | 5.6 (14) |
O14—Nd1—O6—C20 | −103.4 (16) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O13—H13C···O10ii | 0.82 | 1.93 | 2.724 (9) | 164 |
O13—H13D···O10i | 0.82 | 2.05 | 2.863 (9) | 169 |
O14—H14C···O20iii | 0.82 | 1.93 | 2.720 (10) | 161 |
O14—H14D···O22 | 0.82 | 2.07 | 2.844 (12) | 158 |
O15—H15C···O21iii | 0.82 | 2.18 | 2.990 (11) | 168 |
O15—H15D···O19 | 0.82 | 2.27 | 3.060 (11) | 164 |
O16—H16C···O24ii | 0.82 | 1.93 | 2.74 (2) | 168 |
O16—H16D···O19i | 0.82 | 2.08 | 2.902 (10) | 175 |
O17—H17C···O1 | 0.82 | 2.01 | 2.804 (9) | 164 |
O17—H17D···O18iv | 0.82 | 2.07 | 2.853 (10) | 160 |
O18—H18C···O23v | 0.82 | 2.15 | 2.932 (14) | 160 |
O18—H18D···Br3 | 0.82 | 2.62 | 3.370 (9) | 153 |
O19—H19C···O2vi | 0.82 | 1.95 | 2.721 (10) | 157 |
O19—H19D···O12 | 0.82 | 2.18 | 2.978 (12) | 165 |
O20—H20C···O5 | 0.82 | 1.99 | 2.757 (9) | 156 |
O20—H20D···O21 | 0.82 | 2.01 | 2.780 (11) | 157 |
O21—H21C···O4i | 0.82 | 2.09 | 2.855 (10) | 155 |
O21—H21D···O10 | 0.82 | 2.53 | 3.208 (12) | 141 |
O22—H22C···O9 | 0.82 | 2.03 | 2.830 (11) | 164 |
O22—H22D···O23iii | 0.82 | 2.04 | 2.830 (14) | 160 |
O23—H23C···Br1iv | 0.82 | 2.66 | 3.347 (12) | 142 |
O23—H23D···O20 | 0.82 | 2.31 | 3.016 (13) | 144 |
O24—H24C···O21 | 0.82 | 2.34 | 3.01 (2) | 140 |
O24—H24D···O10 | 0.82 | 2.35 | 3.04 (2) | 141 |
O25—H25C···O12 | 0.82 | 2.07 | 2.78 (3) | 144 |
O25—H25C···O12vii | 0.82 | 2.55 | 3.01 (3) | 117 |
O25—H25D···O15 | 0.82 | 2.54 | 3.26 (3) | 147 |
C10—H10B···O7iii | 0.97 | 2.43 | 3.392 (13) | 175 |
C19—H19A···O18iv | 0.97 | 2.52 | 3.329 (16) | 141 |
C30—H30B···O20 | 0.97 | 2.59 | 3.548 (15) | 171 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x−1, y+1, z; (iii) x, y+1, z; (iv) −x+1, −y+1, −z; (v) −x+2, −y, −z; (vi) −x+1, −y+2, −z+1; (vii) −x+2, −y+1, −z+1. |