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
Key indicators
- Single-crystal X-ray study
- T = 293 K
- R factor = 0.033
- wR factor = 0.101
- Data-to-parameter ratio = 13.6
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT241_ALERT_2_A Check High U(eq) as Compared to Neighbors .... O9 PLAT241_ALERT_2_A Check High U(eq) as Compared to Neighbors .... O15
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.94 PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors .... O7 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... La PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C72 PLAT413_ALERT_2_B Short Inter XH3 .. XHn H24C .. H74B .. 1.98 Ang.
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.20 From the CIF: _diffrn_reflns_theta_full 0.00 From the CIF: _reflns_number_total 8229 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 8696 Completeness (_total/calc) 94.63% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.95 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.85 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O9 - C71 .. 5.16 su PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O2 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O3 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O4 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O5 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O6 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O11 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Zn2 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C21 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C22 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C32 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C42 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C51 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C52 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C62 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C71 PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ...... C24 PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ...... C64
2 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 22 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 23 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
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 |
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