Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804013613/ya6208sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804013613/ya6208Isup2.hkl |
CCDC reference: 245141
Data collection: PROCESS-AUTO (Rigaku Corporation, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[LaZn2(C4H5O2)6(NO3)(C10H8N2)2] | Z = 2 |
Mr = 1154.51 | F(000) = 1164 |
Triclinic, P1 | Dx = 1.590 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.3171 (3) Å | Cell parameters from 8912 reflections |
b = 13.9042 (4) Å | θ = 1.3–27.5° |
c = 16.4290 (5) Å | µ = 1.93 mm−1 |
α = 104.360 (1)° | T = 293 K |
β = 98.795 (1)° | Chunk, colourless |
γ = 100.214 (2)° | 0.30 × 0.20 × 0.20 mm |
V = 2411.6 (1) Å3 |
Rigaku R-AXIS RAPID diffractometer | 8229 independent reflections |
Radiation source: fine-focus sealed tube | 6983 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
Detector resolution: 10.00 pixels mm-1 | θmax = 25.2°, θmin = 1.3° |
ω scans | h = −12→13 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −16→16 |
Tmin = 0.599, Tmax = 0.677 | l = −19→19 |
13497 measured reflections |
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)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.101 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0642P)2 + 1.7743P] where P = (Fo2 + 2Fc2)/3 |
8229 reflections | (Δ/σ)max = 0.001 |
604 parameters | Δρmax = 1.01 e Å−3 |
0 restraints | Δρmin = −0.95 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
La | 0.85552 (2) | 0.739850 (17) | 0.744060 (14) | 0.03812 (9) | |
Zn1 | 0.78707 (4) | 0.92879 (4) | 0.59763 (3) | 0.04447 (13) | |
Zn2 | 0.78690 (4) | 0.59897 (4) | 0.91906 (3) | 0.04135 (12) | |
O1 | 1.0866 (3) | 0.8111 (3) | 0.7420 (2) | 0.0697 (10) | |
O2 | 1.0386 (3) | 0.6495 (3) | 0.7247 (3) | 0.0721 (10) | |
O3 | 0.8698 (3) | 0.7244 (3) | 0.5951 (2) | 0.0741 (11) | |
O4 | 0.8761 (3) | 0.9217 (2) | 0.7646 (3) | 0.0699 (10) | |
O5 | 0.9752 (3) | 0.7664 (3) | 0.8882 (2) | 0.0711 (10) | |
O6 | 0.6547 (3) | 0.7485 (3) | 0.6675 (2) | 0.0694 (9) | |
O7 | 0.7084 (3) | 0.7343 (3) | 0.8433 (2) | 0.0787 (11) | |
O8 | 1.2261 (4) | 0.7231 (5) | 0.7299 (4) | 0.1160 (19) | |
O9 | 0.7771 (4) | 0.5567 (3) | 0.7117 (4) | 0.115 (2) | |
O10 | 0.8810 (3) | 0.8425 (3) | 0.5271 (2) | 0.0621 (8) | |
O11 | 0.9320 (3) | 1.0223 (3) | 0.6865 (2) | 0.0649 (9) | |
O12 | 0.6376 (3) | 0.8116 (2) | 0.5561 (2) | 0.0592 (8) | |
O13 | 0.6988 (3) | 0.7129 (2) | 0.9690 (2) | 0.0570 (8) | |
O14 | 0.9567 (3) | 0.6766 (2) | 0.98068 (19) | 0.0505 (7) | |
O15 | 0.8433 (4) | 0.5046 (4) | 0.8259 (3) | 0.1102 (18) | |
N1 | 0.6627 (3) | 1.0220 (3) | 0.6453 (2) | 0.0521 (9) | |
N2 | 0.7650 (3) | 1.0143 (3) | 0.5100 (2) | 0.0462 (8) | |
N3 | 1.1190 (4) | 0.7269 (4) | 0.7315 (3) | 0.0720 (13) | |
N4 | 0.6045 (3) | 0.4993 (3) | 0.8663 (2) | 0.0447 (8) | |
N5 | 0.7680 (3) | 0.5097 (3) | 1.0042 (2) | 0.0449 (8) | |
C1 | 0.6143 (5) | 1.0209 (4) | 0.7144 (3) | 0.0673 (13) | |
H1 | 0.6413 | 0.9833 | 0.7501 | 0.081* | |
C2 | 0.5258 (6) | 1.0737 (5) | 0.7345 (4) | 0.0825 (17) | |
H2 | 0.4945 | 1.0730 | 0.7835 | 0.099* | |
C3 | 0.4850 (5) | 1.1267 (5) | 0.6813 (4) | 0.0816 (17) | |
H3 | 0.4242 | 1.1620 | 0.6932 | 0.098* | |
C4 | 0.5334 (5) | 1.1284 (4) | 0.6100 (4) | 0.0668 (13) | |
H4 | 0.5059 | 1.1648 | 0.5733 | 0.080* | |
C5 | 0.6237 (4) | 1.0753 (3) | 0.5931 (3) | 0.0486 (10) | |
C6 | 0.6839 (4) | 1.0740 (3) | 0.5195 (3) | 0.0464 (9) | |
C7 | 0.6615 (5) | 1.1314 (4) | 0.4633 (4) | 0.0645 (13) | |
H7 | 0.6035 | 1.1711 | 0.4693 | 0.077* | |
C8 | 0.7258 (5) | 1.1291 (4) | 0.3987 (4) | 0.0744 (15) | |
H8 | 0.7119 | 1.1673 | 0.3605 | 0.089* | |
C9 | 0.8104 (5) | 1.0704 (4) | 0.3909 (4) | 0.0710 (15) | |
H9 | 0.8560 | 1.0691 | 0.3483 | 0.085* | |
C10 | 0.8268 (4) | 1.0133 (4) | 0.4469 (3) | 0.0570 (11) | |
H10 | 0.8833 | 0.9722 | 0.4408 | 0.068* | |
C11 | 0.5686 (4) | 0.4379 (3) | 0.9132 (3) | 0.0425 (9) | |
C12 | 0.4533 (4) | 0.3721 (3) | 0.8879 (3) | 0.0549 (11) | |
H12 | 0.4279 | 0.3303 | 0.9212 | 0.066* | |
C13 | 0.3782 (4) | 0.3694 (4) | 0.8143 (3) | 0.0625 (13) | |
H13 | 0.3010 | 0.3256 | 0.7972 | 0.075* | |
C14 | 0.4150 (4) | 0.4309 (4) | 0.7648 (3) | 0.0627 (12) | |
H14 | 0.3648 | 0.4289 | 0.7137 | 0.075* | |
C15 | 0.5293 (4) | 0.4954 (4) | 0.7939 (3) | 0.0560 (11) | |
H15 | 0.5553 | 0.5383 | 0.7617 | 0.067* | |
C16 | 0.6588 (4) | 0.4449 (3) | 0.9909 (3) | 0.0428 (9) | |
C17 | 0.6357 (4) | 0.3881 (3) | 1.0469 (3) | 0.0551 (11) | |
H17 | 0.5594 | 0.3446 | 1.0380 | 0.066* | |
C18 | 0.7259 (5) | 0.3961 (4) | 1.1161 (3) | 0.0645 (13) | |
H18 | 0.7113 | 0.3583 | 1.1544 | 0.077* | |
C19 | 0.8375 (5) | 0.4603 (4) | 1.1277 (3) | 0.0640 (13) | |
H19 | 0.9004 | 0.4659 | 1.1735 | 0.077* | |
C20 | 0.8552 (4) | 0.5163 (4) | 1.0709 (3) | 0.0549 (11) | |
H20 | 0.9309 | 0.5605 | 1.0793 | 0.066* | |
C21 | 0.8807 (4) | 0.7540 (4) | 0.5310 (3) | 0.0495 (10) | |
C22 | 0.8902 (5) | 0.6776 (4) | 0.4511 (3) | 0.0604 (12) | |
C23 | 0.8926 (8) | 0.5814 (5) | 0.4521 (6) | 0.121 (3) | |
H23A | 0.8992 | 0.5341 | 0.4028 | 0.146* | |
H23B | 0.8877 | 0.5623 | 0.5020 | 0.146* | |
C24 | 0.8973 (7) | 0.7148 (6) | 0.3769 (4) | 0.099 (2) | |
H24A | 0.8939 | 0.7854 | 0.3913 | 0.148* | |
H24B | 0.8296 | 0.6763 | 0.3308 | 0.148* | |
H24C | 0.9730 | 0.7075 | 0.3592 | 0.148* | |
C31 | 0.6062 (4) | 0.7457 (3) | 0.5933 (3) | 0.0460 (10) | |
C32 | 0.5012 (4) | 0.6583 (3) | 0.5462 (3) | 0.0550 (11) | |
C33 | 0.4867 (6) | 0.6230 (4) | 0.4601 (4) | 0.0831 (17) | |
H33A | 0.4240 | 0.5671 | 0.4293 | 0.100* | |
H33B | 0.5395 | 0.6547 | 0.4316 | 0.100* | |
C34 | 0.4228 (6) | 0.6134 (5) | 0.5965 (5) | 0.098 (2) | |
H34A | 0.4497 | 0.6508 | 0.6560 | 0.148* | |
H34B | 0.4279 | 0.5437 | 0.5893 | 0.148* | |
H34C | 0.3394 | 0.6163 | 0.5770 | 0.148* | |
C41 | 0.9434 (4) | 0.9997 (3) | 0.7561 (3) | 0.0495 (10) | |
C42 | 1.0355 (4) | 1.0687 (3) | 0.8306 (3) | 0.0498 (10) | |
C43 | 1.0453 (6) | 1.0495 (4) | 0.9069 (3) | 0.0741 (15) | |
H43A | 0.9942 | 0.9926 | 0.9129 | 0.089* | |
H43B | 1.1033 | 1.0930 | 0.9538 | 0.089* | |
C44 | 1.1119 (6) | 1.1588 (5) | 0.8175 (4) | 0.0885 (19) | |
H44A | 1.0913 | 1.1582 | 0.7585 | 0.133* | |
H44B | 1.1970 | 1.1574 | 0.8319 | 0.133* | |
H44C | 1.0974 | 1.2195 | 0.8536 | 0.133* | |
C51 | 0.6753 (4) | 0.7563 (3) | 0.9128 (3) | 0.0480 (10) | |
C52 | 0.5982 (4) | 0.8339 (4) | 0.9289 (3) | 0.0595 (12) | |
C53 | 0.5349 (8) | 0.8545 (6) | 0.8601 (5) | 0.119 (3) | |
H53A | 0.4833 | 0.8996 | 0.8684 | 0.143* | |
H53B | 0.5433 | 0.8235 | 0.8049 | 0.143* | |
C54 | 0.5901 (5) | 0.8785 (4) | 1.0156 (4) | 0.0751 (15) | |
H54A | 0.6422 | 0.8539 | 1.0536 | 0.113* | |
H54B | 0.5068 | 0.8604 | 1.0219 | 0.113* | |
H54C | 0.6158 | 0.9513 | 1.0294 | 0.113* | |
C61 | 1.0164 (4) | 0.7417 (3) | 0.9529 (3) | 0.0443 (9) | |
C62 | 1.1432 (4) | 0.7944 (4) | 1.0019 (3) | 0.0550 (11) | |
C63 | 1.2125 (5) | 0.8608 (5) | 0.9705 (5) | 0.097 (2) | |
H63A | 1.2925 | 0.8929 | 0.9994 | 0.116* | |
H63B | 1.1800 | 0.8742 | 0.9201 | 0.116* | |
C64 | 1.1869 (5) | 0.7698 (5) | 1.0793 (4) | 0.0788 (16) | |
H64A | 1.1234 | 0.7214 | 1.0896 | 0.118* | |
H64B | 1.2093 | 0.8306 | 1.1267 | 0.118* | |
H64C | 1.2573 | 0.7411 | 1.0733 | 0.118* | |
C71 | 0.8137 (5) | 0.4957 (4) | 0.7439 (4) | 0.0714 (16) | |
C72 | 0.8250 (5) | 0.3975 (4) | 0.6912 (3) | 0.0601 (12) | |
C73 | 0.8243 (6) | 0.3842 (6) | 0.6080 (4) | 0.099 (2) | |
H73A | 0.8166 | 0.4371 | 0.5838 | 0.118* | |
H73B | 0.8315 | 0.3220 | 0.5741 | 0.118* | |
C74 | 0.8383 (7) | 0.3134 (6) | 0.7288 (5) | 0.114 (3) | |
H74A | 0.8364 | 0.3344 | 0.7888 | 0.172* | |
H74B | 0.9150 | 0.2953 | 0.7223 | 0.172* | |
H74C | 0.7721 | 0.2555 | 0.7001 | 0.172* |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.03886 (13) | 0.04270 (14) | 0.03916 (14) | 0.00929 (9) | 0.00836 (9) | 0.02279 (10) |
Zn1 | 0.0445 (3) | 0.0491 (3) | 0.0431 (3) | 0.0116 (2) | 0.0026 (2) | 0.0221 (2) |
Zn2 | 0.0382 (2) | 0.0447 (3) | 0.0416 (3) | 0.00247 (19) | 0.00765 (19) | 0.0181 (2) |
O1 | 0.0557 (19) | 0.086 (3) | 0.087 (3) | 0.0146 (18) | 0.0246 (18) | 0.055 (2) |
O2 | 0.069 (2) | 0.080 (3) | 0.097 (3) | 0.036 (2) | 0.034 (2) | 0.056 (2) |
O3 | 0.085 (3) | 0.114 (3) | 0.053 (2) | 0.049 (2) | 0.0294 (19) | 0.049 (2) |
O4 | 0.0551 (19) | 0.0416 (18) | 0.107 (3) | 0.0039 (15) | 0.0150 (19) | 0.0158 (18) |
O5 | 0.0582 (19) | 0.099 (3) | 0.057 (2) | −0.0015 (18) | −0.0017 (16) | 0.044 (2) |
O6 | 0.0500 (18) | 0.103 (3) | 0.055 (2) | 0.0189 (18) | 0.0010 (16) | 0.0268 (19) |
O7 | 0.060 (2) | 0.115 (3) | 0.058 (2) | 0.014 (2) | 0.0246 (17) | 0.017 (2) |
O8 | 0.063 (2) | 0.197 (5) | 0.160 (5) | 0.066 (3) | 0.060 (3) | 0.130 (4) |
O9 | 0.072 (3) | 0.044 (2) | 0.236 (6) | 0.012 (2) | 0.052 (3) | 0.041 (3) |
O10 | 0.064 (2) | 0.062 (2) | 0.070 (2) | 0.0225 (16) | 0.0242 (17) | 0.0258 (17) |
O11 | 0.061 (2) | 0.071 (2) | 0.056 (2) | 0.0131 (17) | −0.0073 (16) | 0.0178 (17) |
O12 | 0.0499 (17) | 0.0532 (19) | 0.075 (2) | 0.0085 (14) | 0.0004 (16) | 0.0290 (17) |
O13 | 0.0585 (19) | 0.0495 (18) | 0.064 (2) | 0.0120 (15) | 0.0077 (15) | 0.0208 (16) |
O14 | 0.0425 (15) | 0.0570 (18) | 0.0494 (17) | −0.0035 (13) | 0.0039 (13) | 0.0239 (14) |
O15 | 0.055 (2) | 0.158 (5) | 0.076 (3) | 0.009 (2) | 0.012 (2) | −0.031 (3) |
N1 | 0.051 (2) | 0.055 (2) | 0.049 (2) | 0.0112 (17) | 0.0062 (17) | 0.0160 (17) |
N2 | 0.0420 (18) | 0.048 (2) | 0.051 (2) | 0.0085 (15) | 0.0027 (15) | 0.0244 (16) |
N3 | 0.060 (3) | 0.119 (4) | 0.076 (3) | 0.043 (3) | 0.032 (2) | 0.070 (3) |
N4 | 0.0406 (18) | 0.047 (2) | 0.046 (2) | 0.0031 (15) | 0.0088 (15) | 0.0171 (16) |
N5 | 0.0435 (18) | 0.0437 (19) | 0.050 (2) | 0.0081 (15) | 0.0070 (16) | 0.0211 (16) |
C1 | 0.071 (3) | 0.082 (4) | 0.054 (3) | 0.021 (3) | 0.016 (3) | 0.023 (3) |
C2 | 0.080 (4) | 0.100 (5) | 0.063 (4) | 0.023 (3) | 0.023 (3) | 0.009 (3) |
C3 | 0.071 (4) | 0.084 (4) | 0.084 (4) | 0.033 (3) | 0.015 (3) | 0.004 (3) |
C4 | 0.066 (3) | 0.059 (3) | 0.072 (3) | 0.022 (2) | 0.006 (3) | 0.013 (3) |
C5 | 0.044 (2) | 0.044 (2) | 0.053 (3) | 0.0079 (18) | −0.0028 (19) | 0.0119 (19) |
C6 | 0.042 (2) | 0.041 (2) | 0.052 (2) | 0.0040 (18) | −0.0030 (19) | 0.0175 (19) |
C7 | 0.064 (3) | 0.058 (3) | 0.080 (4) | 0.020 (2) | 0.003 (3) | 0.036 (3) |
C8 | 0.083 (4) | 0.075 (4) | 0.077 (4) | 0.013 (3) | 0.009 (3) | 0.051 (3) |
C9 | 0.066 (3) | 0.085 (4) | 0.074 (4) | 0.011 (3) | 0.017 (3) | 0.048 (3) |
C10 | 0.048 (2) | 0.071 (3) | 0.062 (3) | 0.013 (2) | 0.014 (2) | 0.037 (2) |
C11 | 0.046 (2) | 0.034 (2) | 0.048 (2) | 0.0062 (17) | 0.0133 (18) | 0.0121 (17) |
C12 | 0.047 (2) | 0.046 (3) | 0.072 (3) | −0.0004 (19) | 0.016 (2) | 0.021 (2) |
C13 | 0.047 (3) | 0.056 (3) | 0.069 (3) | −0.011 (2) | 0.005 (2) | 0.011 (2) |
C14 | 0.050 (3) | 0.075 (3) | 0.053 (3) | 0.001 (2) | 0.002 (2) | 0.013 (2) |
C15 | 0.046 (2) | 0.068 (3) | 0.054 (3) | 0.001 (2) | 0.005 (2) | 0.028 (2) |
C16 | 0.044 (2) | 0.037 (2) | 0.055 (2) | 0.0127 (17) | 0.0169 (19) | 0.0192 (18) |
C17 | 0.060 (3) | 0.047 (3) | 0.066 (3) | 0.008 (2) | 0.017 (2) | 0.031 (2) |
C18 | 0.080 (3) | 0.062 (3) | 0.070 (3) | 0.021 (3) | 0.024 (3) | 0.043 (3) |
C19 | 0.065 (3) | 0.074 (3) | 0.064 (3) | 0.027 (3) | 0.005 (2) | 0.037 (3) |
C20 | 0.047 (2) | 0.062 (3) | 0.060 (3) | 0.012 (2) | 0.003 (2) | 0.030 (2) |
C21 | 0.041 (2) | 0.072 (3) | 0.043 (2) | 0.019 (2) | 0.0109 (18) | 0.025 (2) |
C22 | 0.061 (3) | 0.066 (3) | 0.056 (3) | 0.017 (2) | 0.017 (2) | 0.016 (2) |
C23 | 0.154 (7) | 0.070 (4) | 0.152 (7) | 0.027 (4) | 0.087 (6) | 0.020 (4) |
C24 | 0.111 (5) | 0.141 (6) | 0.048 (3) | 0.041 (5) | 0.020 (3) | 0.022 (4) |
C31 | 0.036 (2) | 0.050 (2) | 0.053 (3) | 0.0179 (18) | 0.0035 (19) | 0.015 (2) |
C32 | 0.047 (2) | 0.048 (3) | 0.072 (3) | 0.015 (2) | 0.004 (2) | 0.023 (2) |
C33 | 0.085 (4) | 0.062 (3) | 0.078 (4) | 0.009 (3) | −0.016 (3) | 0.001 (3) |
C34 | 0.078 (4) | 0.093 (5) | 0.133 (6) | 0.007 (3) | 0.027 (4) | 0.053 (4) |
C41 | 0.045 (2) | 0.043 (2) | 0.059 (3) | 0.0152 (19) | 0.004 (2) | 0.012 (2) |
C42 | 0.048 (2) | 0.048 (2) | 0.049 (2) | 0.0067 (19) | 0.0030 (19) | 0.0137 (19) |
C43 | 0.092 (4) | 0.069 (3) | 0.053 (3) | 0.009 (3) | 0.004 (3) | 0.018 (3) |
C44 | 0.099 (4) | 0.073 (4) | 0.071 (4) | −0.022 (3) | −0.004 (3) | 0.022 (3) |
C51 | 0.040 (2) | 0.053 (3) | 0.049 (3) | 0.0051 (18) | 0.0106 (19) | 0.013 (2) |
C52 | 0.060 (3) | 0.051 (3) | 0.081 (3) | 0.016 (2) | 0.027 (3) | 0.033 (2) |
C53 | 0.149 (7) | 0.147 (7) | 0.102 (6) | 0.091 (6) | 0.031 (5) | 0.065 (5) |
C54 | 0.086 (4) | 0.057 (3) | 0.088 (4) | 0.020 (3) | 0.035 (3) | 0.016 (3) |
C61 | 0.038 (2) | 0.053 (2) | 0.040 (2) | 0.0058 (18) | 0.0041 (17) | 0.0153 (19) |
C62 | 0.042 (2) | 0.055 (3) | 0.061 (3) | 0.002 (2) | 0.001 (2) | 0.015 (2) |
C63 | 0.057 (3) | 0.096 (5) | 0.137 (6) | −0.013 (3) | 0.005 (3) | 0.062 (4) |
C64 | 0.056 (3) | 0.105 (5) | 0.063 (3) | 0.009 (3) | −0.015 (3) | 0.025 (3) |
C71 | 0.046 (3) | 0.060 (3) | 0.083 (4) | −0.014 (2) | 0.027 (3) | −0.016 (3) |
C72 | 0.062 (3) | 0.051 (3) | 0.059 (3) | 0.001 (2) | −0.002 (2) | 0.018 (2) |
C73 | 0.107 (5) | 0.123 (6) | 0.063 (4) | 0.057 (5) | 0.008 (3) | 0.007 (4) |
C74 | 0.117 (6) | 0.091 (5) | 0.131 (7) | 0.002 (4) | −0.004 (5) | 0.057 (5) |
La—O1 | 2.636 (3) | C13—C14 | 1.374 (7) |
La—O2 | 2.627 (3) | C13—H13 | 0.9300 |
La—O3 | 2.437 (3) | C14—C15 | 1.375 (6) |
La—O4 | 2.429 (3) | C14—H14 | 0.9300 |
La—O5 | 2.447 (3) | C15—H15 | 0.9300 |
La—O6 | 2.461 (3) | C16—C17 | 1.379 (6) |
La—O7 | 2.507 (3) | C17—C18 | 1.374 (7) |
La—O9 | 2.436 (4) | C17—H17 | 0.9300 |
Zn1—O10 | 2.012 (3) | C18—C19 | 1.368 (7) |
Zn1—O11 | 2.020 (3) | C18—H18 | 0.9300 |
Zn1—O12 | 2.025 (3) | C19—C20 | 1.371 (6) |
Zn1—N1 | 2.180 (4) | C19—H19 | 0.9300 |
Zn1—N2 | 2.095 (3) | C20—H20 | 0.9300 |
Zn2—O13 | 2.083 (3) | C21—C22 | 1.502 (6) |
Zn2—O14 | 2.003 (3) | C22—C23 | 1.346 (8) |
Zn2—O15 | 2.018 (4) | C22—C24 | 1.445 (8) |
Zn2—N4 | 2.185 (3) | C23—H23A | 0.9300 |
Zn2—N5 | 2.098 (3) | C23—H23B | 0.9300 |
O1—N3 | 1.267 (6) | C24—H24A | 0.9600 |
O2—N3 | 1.249 (6) | C24—H24B | 0.9600 |
O3—C21 | 1.237 (5) | C24—H24C | 0.9600 |
O4—C41 | 1.262 (5) | C31—C32 | 1.493 (6) |
O5—C61 | 1.245 (5) | C32—C33 | 1.350 (8) |
O6—C31 | 1.246 (5) | C32—C34 | 1.464 (8) |
O7—C51 | 1.239 (5) | C33—H33A | 0.9300 |
O8—N3 | 1.227 (5) | C33—H33B | 0.9300 |
O9—C71 | 1.205 (8) | C34—H34A | 0.9600 |
O10—C21 | 1.247 (5) | C34—H34B | 0.9600 |
O11—C41 | 1.252 (5) | C34—H34C | 0.9600 |
O12—C31 | 1.253 (5) | C41—C42 | 1.477 (6) |
O13—C51 | 1.243 (5) | C42—C43 | 1.336 (7) |
O14—C61 | 1.251 (5) | C42—C44 | 1.473 (7) |
O15—C71 | 1.306 (8) | C43—H43A | 0.9300 |
N1—C1 | 1.336 (6) | C43—H43B | 0.9300 |
N1—C5 | 1.340 (6) | C44—H44A | 0.9600 |
N2—C10 | 1.336 (5) | C44—H44B | 0.9600 |
N2—C6 | 1.343 (5) | C44—H44C | 0.9600 |
N4—C15 | 1.336 (6) | C51—C52 | 1.501 (6) |
N4—C11 | 1.337 (5) | C52—C53 | 1.364 (8) |
N5—C20 | 1.331 (6) | C52—C54 | 1.430 (7) |
N5—C16 | 1.346 (5) | C53—H53A | 0.9300 |
C1—C2 | 1.376 (8) | C53—H53B | 0.9300 |
C1—H1 | 0.9300 | C54—H54A | 0.9600 |
C2—C3 | 1.355 (9) | C54—H54B | 0.9600 |
C2—H2 | 0.9300 | C54—H54C | 0.9600 |
C3—C4 | 1.369 (8) | C61—C62 | 1.492 (6) |
C3—H3 | 0.9300 | C62—C63 | 1.356 (7) |
C4—C5 | 1.385 (6) | C62—C64 | 1.435 (7) |
C4—H4 | 0.9300 | C63—H63A | 0.9300 |
C5—C6 | 1.474 (6) | C63—H63B | 0.9300 |
C6—C7 | 1.386 (6) | C64—H64A | 0.9600 |
C7—C8 | 1.375 (8) | C64—H64B | 0.9600 |
C7—H7 | 0.9300 | C64—H64C | 0.9600 |
C8—C9 | 1.364 (8) | C72—C73 | 1.331 (8) |
C8—H8 | 0.9300 | C72—C71 | 1.463 (7) |
C9—C10 | 1.369 (7) | C72—C74 | 1.472 (8) |
C9—H9 | 0.9300 | C73—H73A | 0.9300 |
C10—H10 | 0.9300 | C73—H73B | 0.9300 |
C11—C12 | 1.391 (6) | C74—H74A | 0.9600 |
C11—C16 | 1.477 (6) | C74—H74B | 0.9600 |
C12—C13 | 1.355 (7) | C74—H74C | 0.9600 |
C12—H12 | 0.9300 | ||
O1—La—O2 | 48.24 (12) | C13—C14—C15 | 117.2 (5) |
O1—La—O3 | 72.37 (13) | C13—C14—H14 | 121.4 |
O1—La—O4 | 74.66 (11) | C15—C14—H14 | 121.4 |
O1—La—O5 | 72.89 (11) | N4—C15—C14 | 123.1 (4) |
O1—La—O6 | 135.61 (11) | N4—C15—H15 | 118.5 |
O1—La—O7 | 142.20 (13) | C14—C15—H15 | 118.5 |
O1—La—O9 | 119.58 (13) | N5—C16—C17 | 120.6 (4) |
O2—La—O3 | 76.40 (11) | N5—C16—C11 | 116.2 (3) |
O2—La—O4 | 122.90 (12) | C17—C16—C11 | 123.1 (4) |
O2—La—O5 | 73.39 (13) | C18—C17—C16 | 119.7 (4) |
O2—La—O6 | 142.15 (13) | C18—C17—H17 | 120.1 |
O2—La—O7 | 130.90 (12) | C16—C17—H17 | 120.1 |
O2—La—O9 | 71.56 (13) | C17—C18—C19 | 119.1 (4) |
O3—La—O4 | 87.73 (13) | C17—C18—H18 | 120.5 |
O3—La—O5 | 143.91 (12) | C19—C18—H18 | 120.5 |
O3—La—O6 | 72.73 (11) | C18—C19—C20 | 119.0 (5) |
O3—La—O7 | 143.80 (13) | C18—C19—H19 | 120.5 |
O3—La—O9 | 91.42 (18) | C20—C19—H19 | 120.5 |
O4—La—O5 | 92.34 (13) | N5—C20—C19 | 122.3 (4) |
O4—La—O6 | 77.41 (12) | N5—C20—H20 | 118.8 |
O4—La—O7 | 92.55 (13) | C19—C20—H20 | 118.8 |
O4—La—O9 | 164.68 (14) | O3—C21—O10 | 124.6 (4) |
O5—La—O6 | 142.27 (12) | O3—C21—C22 | 118.0 (4) |
O5—La—O7 | 72.28 (12) | O10—C21—C22 | 117.4 (4) |
O5—La—O9 | 97.29 (18) | C23—C22—C24 | 124.3 (6) |
O6—La—O7 | 72.04 (12) | C23—C22—C21 | 119.9 (5) |
O6—La—O9 | 87.73 (16) | C24—C22—C21 | 115.9 (5) |
O7—La—O9 | 79.17 (16) | C22—C24—H24A | 109.5 |
O10—Zn1—O11 | 97.66 (15) | C22—C24—H24B | 109.5 |
O10—Zn1—O12 | 89.52 (14) | H24A—C24—H24B | 109.5 |
O10—Zn1—N1 | 166.85 (14) | C22—C24—H24C | 109.5 |
O10—Zn1—N2 | 92.71 (14) | H24A—C24—H24C | 109.5 |
O11—Zn1—O12 | 153.68 (14) | H24B—C24—H24C | 109.5 |
O11—Zn1—N1 | 91.78 (14) | O6—C31—O12 | 124.9 (4) |
O11—Zn1—N2 | 100.94 (14) | O6—C31—C32 | 117.4 (4) |
O12—Zn1—N1 | 85.99 (14) | O12—C31—C32 | 117.7 (4) |
O12—Zn1—N2 | 103.99 (13) | C33—C32—C34 | 123.9 (5) |
N1—Zn1—N2 | 76.45 (14) | C33—C32—C31 | 118.1 (5) |
O13—Zn2—O14 | 95.89 (13) | C34—C32—C31 | 118.0 (5) |
O13—Zn2—O15 | 155.50 (19) | C32—C33—H33A | 120.0 |
O13—Zn2—N4 | 87.04 (13) | C32—C33—H33B | 120.0 |
O13—Zn2—N5 | 100.84 (13) | H33A—C33—H33B | 120.0 |
O14—Zn2—O15 | 94.60 (15) | C32—C34—H34A | 109.5 |
O14—Zn2—N4 | 170.72 (12) | C32—C34—H34B | 109.5 |
O14—Zn2—N5 | 94.27 (12) | H34A—C34—H34B | 109.5 |
O15—Zn2—N4 | 86.13 (15) | C32—C34—H34C | 109.5 |
O15—Zn2—N5 | 100.4 (2) | H34A—C34—H34C | 109.5 |
N4—Zn2—N5 | 76.52 (13) | H34B—C34—H34C | 109.5 |
N3—O1—La | 96.6 (3) | O11—C41—O4 | 121.9 (4) |
N3—O2—La | 97.6 (3) | O11—C41—C42 | 118.6 (4) |
C21—O3—La | 156.7 (4) | O4—C41—C42 | 119.4 (4) |
C41—O4—La | 143.0 (3) | C43—C42—C41 | 120.0 (4) |
C61—O5—La | 156.2 (3) | C43—C42—C44 | 122.5 (5) |
C31—O6—La | 137.7 (3) | C41—C42—C44 | 117.5 (4) |
C51—O7—La | 155.6 (3) | C42—C43—H43A | 120.0 |
C21—O10—Zn1 | 120.8 (3) | C42—C43—H43B | 120.0 |
C41—O11—Zn1 | 112.4 (3) | H43A—C43—H43B | 120.0 |
C31—O12—Zn1 | 126.6 (3) | C42—C44—H44A | 109.5 |
C51—O13—Zn2 | 107.5 (3) | C42—C44—H44B | 109.5 |
C61—O14—Zn2 | 121.3 (3) | H44A—C44—H44B | 109.5 |
C1—N1—C5 | 119.4 (4) | C42—C44—H44C | 109.5 |
C1—N1—Zn1 | 126.0 (3) | H44A—C44—H44C | 109.5 |
C5—N1—Zn1 | 114.2 (3) | H44B—C44—H44C | 109.5 |
C10—N2—C6 | 119.0 (4) | O7—C51—O13 | 122.2 (4) |
C10—N2—Zn1 | 124.1 (3) | O7—C51—C52 | 119.6 (4) |
C6—N2—Zn1 | 116.9 (3) | O13—C51—C52 | 118.1 (4) |
O8—N3—O2 | 121.9 (5) | C53—C52—C54 | 123.2 (5) |
O8—N3—O1 | 120.6 (5) | C53—C52—C51 | 118.5 (5) |
O2—N3—O1 | 117.5 (4) | C54—C52—C51 | 118.2 (4) |
C15—N4—C11 | 119.2 (4) | C52—C53—H53A | 120.0 |
C15—N4—Zn2 | 126.3 (3) | C52—C53—H53B | 120.0 |
C11—N4—Zn2 | 114.5 (3) | H53A—C53—H53B | 120.0 |
C20—N5—C16 | 119.3 (4) | C52—C54—H54A | 109.5 |
C20—N5—Zn2 | 123.9 (3) | C52—C54—H54B | 109.5 |
C16—N5—Zn2 | 116.8 (3) | H54A—C54—H54B | 109.5 |
N1—C1—C2 | 122.1 (5) | C52—C54—H54C | 109.5 |
N1—C1—H1 | 118.9 | H54A—C54—H54C | 109.5 |
C2—C1—H1 | 118.9 | H54B—C54—H54C | 109.5 |
C1—C2—C3 | 118.7 (5) | O5—C61—O14 | 123.9 (4) |
C1—C2—H2 | 120.7 | O5—C61—C62 | 118.4 (4) |
C3—C2—H2 | 120.7 | O14—C61—C62 | 117.7 (4) |
C4—C3—C2 | 120.0 (5) | C63—C62—C64 | 123.2 (5) |
C4—C3—H3 | 120.0 | C63—C62—C61 | 118.8 (5) |
C2—C3—H3 | 120.0 | C64—C62—C61 | 117.9 (4) |
C3—C4—C5 | 119.3 (5) | C62—C63—H63A | 120.0 |
C3—C4—H4 | 120.4 | C62—C63—H63B | 120.0 |
C5—C4—H4 | 120.4 | H63A—C63—H63B | 120.0 |
N1—C5—C4 | 120.6 (4) | C62—C64—H64A | 109.5 |
N1—C5—C6 | 115.7 (4) | C62—C64—H64B | 109.5 |
C4—C5—C6 | 123.7 (4) | H64A—C64—H64B | 109.5 |
N2—C6—C7 | 120.8 (4) | C62—C64—H64C | 109.5 |
N2—C6—C5 | 116.0 (4) | H64A—C64—H64C | 109.5 |
C7—C6—C5 | 123.1 (4) | H64B—C64—H64C | 109.5 |
C6—C7—C8 | 119.2 (5) | C71—O15—Zn2 | 125.1 (4) |
C6—C7—H7 | 120.4 | C71—O9—La | 130.1 (4) |
C8—C7—H7 | 120.4 | C73—C72—C71 | 119.5 (6) |
C9—C8—C7 | 119.5 (5) | C73—C72—C74 | 119.4 (6) |
C9—C8—H8 | 120.3 | C71—C72—C74 | 121.0 (6) |
C7—C8—H8 | 120.3 | O9—C71—O15 | 126.8 (6) |
C8—C9—C10 | 118.9 (5) | O9—C71—C72 | 121.2 (6) |
C8—C9—H9 | 120.6 | O15—C71—C72 | 111.9 (6) |
C10—C9—H9 | 120.6 | C72—C73—H73A | 120.0 |
N2—C10—C9 | 122.5 (5) | C72—C73—H73B | 120.0 |
N2—C10—H10 | 118.7 | H73A—C73—H73B | 120.0 |
C9—C10—H10 | 118.7 | C72—C74—H74A | 109.5 |
N4—C11—C12 | 120.4 (4) | C72—C74—H74B | 109.5 |
N4—C11—C16 | 115.7 (3) | H74A—C74—H74B | 109.5 |
C12—C11—C16 | 123.8 (4) | C72—C74—H74C | 109.5 |
C13—C12—C11 | 119.4 (4) | H74A—C74—H74C | 109.5 |
C13—C12—H12 | 120.3 | H74B—C74—H74C | 109.5 |
C11—C12—H12 | 120.3 | C22—C23—H23A | 120.0 |
C12—C13—C14 | 120.6 (4) | C22—C23—H23B | 120.0 |
C12—C13—H13 | 119.7 | H23A—C23—H23B | 120.0 |
C14—C13—H13 | 119.7 |