

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804020690/cv6363sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536804020690/cv6363Isup2.hkl |
CCDC reference: 252745
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
[Zn2Ce(C4H5O2)6(NO3)(C10H8N2)2] | Z = 2 |
Mr = 1155.76 | F(000) = 1166 |
Triclinic, P1 | Dx = 1.611 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71069 Å |
a = 11.3384 (13) Å | Cell parameters from 8672 reflections |
b = 13.6971 (9) Å | θ = 2.5–27.3° |
c = 16.4806 (11) Å | µ = 2.01 mm−1 |
α = 104.434 (1)° | T = 293 K |
β = 99.374 (1)° | Prism, colorless |
γ = 100.110 (1)° | 0.36 × 0.24 × 0.17 mm |
V = 2382.2 (4) Å3 |
Rigaku R-AXIS RAPID diffractometer | 8588 independent reflections |
Radiation source: fine-focus sealed tube | 7565 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.019 |
Detector resolution: 10.00 pixels mm-1 | θmax = 25.5°, θmin = 1.3° |
ω scans | h = −13→13 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −16→16 |
Tmin = 0.566, Tmax = 0.711 | l = −19→19 |
18383 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)] = 0.024 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.053 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0229P)2 + 1.5477P] where P = (Fo2 + 2Fc2)/3 |
8588 reflections | (Δ/σ)max = 0.001 |
610 parameters | Δρmax = 0.51 e Å−3 |
0 restraints | Δρmin = −0.36 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 | ||
Ce | 0.148232 (12) | 0.263387 (11) | 0.257826 (8) | 0.02909 (4) | |
Zn1 | 0.21474 (3) | 0.07389 (2) | 0.401529 (18) | 0.03424 (7) | |
Zn2 | 0.21165 (2) | 0.40445 (2) | 0.080066 (17) | 0.03095 (7) | |
O1 | 0.06639 (18) | −0.02527 (16) | 0.31329 (12) | 0.0515 (5) | |
O2 | 0.12971 (18) | 0.08088 (15) | 0.24090 (15) | 0.0574 (6) | |
O3 | 0.11969 (18) | 0.16240 (15) | 0.46919 (13) | 0.0493 (5) | |
O4 | 0.13846 (19) | 0.28803 (18) | 0.40658 (12) | 0.0563 (5) | |
O5 | 0.36466 (16) | 0.19353 (14) | 0.44460 (12) | 0.0451 (5) | |
O6 | 0.34962 (17) | 0.26075 (17) | 0.33467 (12) | 0.0521 (5) | |
O7 | −0.07913 (17) | 0.18903 (16) | 0.26113 (13) | 0.0511 (5) | |
O8 | −0.03400 (19) | 0.35389 (16) | 0.27785 (14) | 0.0530 (5) | |
O9 | −0.2207 (2) | 0.2767 (2) | 0.27161 (18) | 0.0834 (9) | |
O10 | 0.2900 (2) | 0.2649 (2) | 0.15883 (14) | 0.0731 (7) | |
O11 | 0.29774 (17) | 0.28695 (14) | 0.03318 (12) | 0.0439 (4) | |
O12 | 0.02706 (17) | 0.24063 (16) | 0.11659 (12) | 0.0520 (5) | |
O13 | 0.04122 (15) | 0.32345 (14) | 0.01838 (11) | 0.0387 (4) | |
O14 | 0.22080 (19) | 0.44618 (15) | 0.27952 (15) | 0.0578 (6) | |
O15 | 0.15613 (17) | 0.50508 (16) | 0.16996 (12) | 0.0512 (5) | |
N1 | 0.33812 (19) | −0.02108 (17) | 0.35501 (14) | 0.0402 (5) | |
N2 | 0.23571 (18) | −0.01240 (16) | 0.48975 (13) | 0.0368 (5) | |
N3 | −0.1133 (2) | 0.2735 (2) | 0.27062 (16) | 0.0530 (7) | |
N4 | 0.39592 (18) | 0.50330 (16) | 0.13329 (13) | 0.0343 (5) | |
N5 | 0.23320 (18) | 0.49128 (15) | −0.00646 (13) | 0.0329 (4) | |
C1 | 0.3861 (3) | −0.0209 (3) | 0.28635 (19) | 0.0530 (7) | |
H1 | 0.3591 | 0.0172 | 0.2506 | 0.064* | |
C2 | 0.4736 (3) | −0.0749 (3) | 0.2665 (2) | 0.0649 (9) | |
H2 | 0.5047 | −0.0743 | 0.2177 | 0.078* | |
C3 | 0.5142 (3) | −0.1298 (3) | 0.3204 (2) | 0.0648 (9) | |
H3 | 0.5742 | −0.1664 | 0.3088 | 0.078* | |
C4 | 0.4659 (3) | −0.1305 (2) | 0.3915 (2) | 0.0538 (8) | |
H4 | 0.4929 | −0.1672 | 0.4286 | 0.065* | |
C5 | 0.3762 (2) | −0.07579 (19) | 0.40730 (17) | 0.0387 (6) | |
C6 | 0.3158 (2) | −0.07329 (19) | 0.48069 (17) | 0.0377 (6) | |
C7 | 0.3368 (3) | −0.1321 (2) | 0.5367 (2) | 0.0530 (8) | |
H7 | 0.3937 | −0.1733 | 0.5308 | 0.064* | |
C8 | 0.2722 (3) | −0.1290 (3) | 0.6012 (2) | 0.0618 (9) | |
H8 | 0.2856 | −0.1678 | 0.6393 | 0.074* | |
C9 | 0.1888 (3) | −0.0686 (2) | 0.6085 (2) | 0.0549 (8) | |
H9 | 0.1433 | −0.0667 | 0.6508 | 0.066* | |
C10 | 0.1735 (2) | −0.0105 (2) | 0.55211 (18) | 0.0459 (7) | |
H10 | 0.1177 | 0.0318 | 0.5576 | 0.055* | |
C11 | 0.0590 (2) | 0.0012 (2) | 0.24545 (18) | 0.0397 (6) | |
C12 | −0.0333 (2) | −0.0669 (2) | 0.16802 (17) | 0.0398 (6) | |
C13 | −0.1145 (3) | −0.1566 (3) | 0.1788 (2) | 0.0680 (10) | |
H13A | −0.1661 | −0.1967 | 0.1243 | 0.102* | |
H13B | −0.1646 | −0.1332 | 0.2180 | 0.102* | |
H13C | −0.0660 | −0.1986 | 0.2013 | 0.102* | |
C14 | −0.0377 (3) | −0.0451 (3) | 0.0932 (2) | 0.0600 (8) | |
H14A | −0.0944 | −0.0877 | 0.0445 | 0.072* | |
H14B | 0.0159 | 0.0128 | 0.0898 | 0.072* | |
C15 | 0.1236 (2) | 0.2540 (2) | 0.46878 (16) | 0.0389 (6) | |
C16 | 0.1118 (2) | 0.3276 (2) | 0.54936 (17) | 0.0434 (6) | |
C17 | 0.1066 (3) | 0.2859 (3) | 0.6230 (2) | 0.0689 (10) | |
H17A | 0.1048 | 0.3402 | 0.6723 | 0.103* | |
H17B | 0.1776 | 0.2584 | 0.6351 | 0.103* | |
H17C | 0.0339 | 0.2319 | 0.6098 | 0.103* | |
C18 | 0.1075 (4) | 0.4251 (3) | 0.5520 (3) | 0.0807 (12) | |
H18A | 0.1007 | 0.4706 | 0.6024 | 0.097* | |
H18B | 0.1112 | 0.4474 | 0.5034 | 0.097* | |
C19 | 0.3988 (2) | 0.2605 (2) | 0.40811 (17) | 0.0367 (6) | |
C20 | 0.5063 (2) | 0.3479 (2) | 0.45700 (19) | 0.0426 (6) | |
C21 | 0.5229 (3) | 0.3822 (2) | 0.5421 (2) | 0.0626 (9) | |
H21A | 0.5874 | 0.4378 | 0.5733 | 0.075* | |
H21B | 0.4699 | 0.3506 | 0.5704 | 0.075* | |
C22 | 0.5851 (3) | 0.3926 (3) | 0.4062 (3) | 0.0750 (11) | |
H22A | 0.6415 | 0.4547 | 0.4427 | 0.112* | |
H22B | 0.5349 | 0.4086 | 0.3607 | 0.112* | |
H22C | 0.6301 | 0.3436 | 0.3823 | 0.112* | |
C23 | 0.3229 (2) | 0.2428 (2) | 0.08931 (17) | 0.0396 (6) | |
C24 | 0.4015 (3) | 0.1658 (2) | 0.0733 (2) | 0.0490 (7) | |
C25 | 0.4676 (4) | 0.1472 (4) | 0.1426 (3) | 0.1013 (15) | |
H25A | 0.5205 | 0.1026 | 0.1347 | 0.122* | |
H25B | 0.4598 | 0.1792 | 0.1976 | 0.122* | |
C26 | 0.4077 (3) | 0.1197 (2) | −0.0143 (2) | 0.0607 (8) | |
H26A | 0.4659 | 0.0765 | −0.0151 | 0.091* | |
H26B | 0.4330 | 0.1733 | −0.0400 | 0.091* | |
H26C | 0.3283 | 0.0786 | −0.0459 | 0.091* | |
C27 | −0.0163 (2) | 0.26004 (19) | 0.04953 (15) | 0.0333 (5) | |
C28 | −0.1442 (2) | 0.2052 (2) | 0.00182 (17) | 0.0419 (6) | |
C29 | −0.2114 (3) | 0.1401 (3) | 0.0349 (3) | 0.0698 (10) | |
H29A | −0.2916 | 0.1065 | 0.0066 | 0.084* | |
H29B | −0.1775 | 0.1288 | 0.0862 | 0.084* | |
C30 | −0.1903 (3) | 0.2272 (3) | −0.07821 (19) | 0.0584 (8) | |
H30A | −0.2763 | 0.1958 | −0.0980 | 0.088* | |
H30B | −0.1469 | 0.1996 | −0.1207 | 0.088* | |
H30C | −0.1780 | 0.3007 | −0.0685 | 0.088* | |
C31 | 0.1827 (2) | 0.5127 (2) | 0.24952 (18) | 0.0405 (6) | |
C32 | 0.1692 (2) | 0.6095 (2) | 0.30871 (17) | 0.0400 (6) | |
C33 | 0.1689 (3) | 0.6144 (3) | 0.3902 (2) | 0.0626 (9) | |
H33A | 0.1592 | 0.6744 | 0.4273 | 0.075* | |
H33B | 0.1784 | 0.5579 | 0.4102 | 0.075* | |
C34 | 0.1545 (3) | 0.6966 (2) | 0.2727 (2) | 0.0621 (9) | |
H34A | 0.1492 | 0.7549 | 0.3174 | 0.093* | |
H34B | 0.0809 | 0.6760 | 0.2286 | 0.093* | |
H34C | 0.2238 | 0.7154 | 0.2487 | 0.093* | |
C35 | 0.4709 (2) | 0.5072 (2) | 0.20616 (17) | 0.0429 (6) | |
H35 | 0.4441 | 0.4647 | 0.2387 | 0.051* | |
C36 | 0.5864 (2) | 0.5717 (2) | 0.23497 (18) | 0.0472 (7) | |
H36 | 0.6364 | 0.5738 | 0.2863 | 0.057* | |
C37 | 0.6253 (2) | 0.6328 (2) | 0.18546 (18) | 0.0475 (7) | |
H37 | 0.7031 | 0.6764 | 0.2029 | 0.057* | |
C38 | 0.5496 (2) | 0.6296 (2) | 0.11048 (18) | 0.0411 (6) | |
H38 | 0.5756 | 0.6705 | 0.0766 | 0.049* | |
C39 | 0.4332 (2) | 0.56403 (18) | 0.08578 (15) | 0.0317 (5) | |
C40 | 0.3428 (2) | 0.55647 (18) | 0.00702 (15) | 0.0321 (5) | |
C41 | 0.3671 (2) | 0.6137 (2) | −0.04920 (17) | 0.0409 (6) | |
H41 | 0.4438 | 0.6572 | −0.0400 | 0.049* | |
C42 | 0.2761 (3) | 0.6053 (2) | −0.11905 (19) | 0.0492 (7) | |
H42 | 0.2910 | 0.6433 | −0.1573 | 0.059* | |
C43 | 0.1634 (3) | 0.5405 (2) | −0.13153 (19) | 0.0483 (7) | |
H43 | 0.1007 | 0.5345 | −0.1778 | 0.058* | |
C44 | 0.1455 (2) | 0.4845 (2) | −0.07405 (17) | 0.0415 (6) | |
H44 | 0.0695 | 0.4403 | −0.0825 | 0.050* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ce | 0.03053 (7) | 0.03278 (8) | 0.02891 (7) | 0.00805 (6) | 0.00655 (5) | 0.01700 (5) |
Zn1 | 0.03396 (15) | 0.03771 (16) | 0.03303 (15) | 0.00919 (13) | 0.00182 (11) | 0.01641 (12) |
Zn2 | 0.02892 (14) | 0.03275 (15) | 0.03232 (15) | 0.00350 (12) | 0.00624 (11) | 0.01400 (12) |
O1 | 0.0484 (11) | 0.0556 (12) | 0.0425 (11) | 0.0133 (10) | −0.0076 (9) | 0.0100 (9) |
O2 | 0.0419 (11) | 0.0330 (10) | 0.0921 (17) | 0.0060 (9) | 0.0131 (10) | 0.0116 (10) |
O3 | 0.0511 (11) | 0.0474 (12) | 0.0560 (12) | 0.0166 (10) | 0.0203 (9) | 0.0173 (9) |
O4 | 0.0658 (13) | 0.0858 (16) | 0.0384 (11) | 0.0391 (12) | 0.0211 (9) | 0.0339 (11) |
O5 | 0.0372 (10) | 0.0406 (10) | 0.0573 (12) | 0.0066 (8) | 0.0002 (8) | 0.0219 (9) |
O6 | 0.0380 (10) | 0.0781 (15) | 0.0402 (11) | 0.0127 (10) | 0.0008 (8) | 0.0223 (10) |
O7 | 0.0443 (11) | 0.0584 (13) | 0.0662 (14) | 0.0137 (10) | 0.0192 (9) | 0.0399 (11) |
O8 | 0.0526 (12) | 0.0585 (13) | 0.0676 (14) | 0.0252 (11) | 0.0228 (10) | 0.0382 (11) |
O9 | 0.0470 (13) | 0.144 (3) | 0.110 (2) | 0.0489 (15) | 0.0411 (13) | 0.092 (2) |
O10 | 0.0501 (12) | 0.121 (2) | 0.0457 (13) | 0.0170 (13) | 0.0219 (10) | 0.0145 (13) |
O11 | 0.0454 (10) | 0.0389 (10) | 0.0485 (11) | 0.0114 (9) | 0.0069 (8) | 0.0150 (9) |
O12 | 0.0459 (11) | 0.0691 (14) | 0.0395 (11) | 0.0003 (10) | −0.0010 (8) | 0.0283 (10) |
O13 | 0.0339 (9) | 0.0421 (10) | 0.0379 (10) | −0.0010 (8) | 0.0040 (7) | 0.0165 (8) |
O14 | 0.0495 (12) | 0.0392 (11) | 0.0884 (16) | 0.0069 (10) | 0.0157 (11) | 0.0263 (11) |
O15 | 0.0426 (11) | 0.0596 (13) | 0.0439 (12) | 0.0113 (10) | 0.0080 (9) | 0.0024 (9) |
N1 | 0.0383 (12) | 0.0421 (12) | 0.0385 (12) | 0.0076 (10) | 0.0049 (9) | 0.0115 (10) |
N2 | 0.0331 (11) | 0.0412 (12) | 0.0374 (12) | 0.0063 (10) | 0.0009 (9) | 0.0193 (10) |
N3 | 0.0429 (14) | 0.087 (2) | 0.0542 (15) | 0.0285 (14) | 0.0208 (11) | 0.0494 (14) |
N4 | 0.0309 (10) | 0.0382 (11) | 0.0342 (11) | 0.0041 (9) | 0.0065 (8) | 0.0139 (9) |
N5 | 0.0324 (10) | 0.0342 (11) | 0.0347 (11) | 0.0070 (9) | 0.0060 (8) | 0.0155 (9) |
C1 | 0.0531 (17) | 0.063 (2) | 0.0436 (17) | 0.0132 (15) | 0.0116 (13) | 0.0163 (14) |
C2 | 0.058 (2) | 0.081 (2) | 0.0510 (19) | 0.0167 (18) | 0.0175 (15) | 0.0057 (17) |
C3 | 0.0512 (18) | 0.066 (2) | 0.070 (2) | 0.0257 (17) | 0.0106 (16) | −0.0001 (18) |
C4 | 0.0492 (17) | 0.0481 (17) | 0.0586 (19) | 0.0170 (14) | 0.0005 (14) | 0.0084 (14) |
C5 | 0.0350 (13) | 0.0325 (13) | 0.0422 (15) | 0.0051 (11) | −0.0024 (11) | 0.0077 (11) |
C6 | 0.0349 (13) | 0.0320 (13) | 0.0417 (15) | 0.0029 (11) | −0.0032 (11) | 0.0131 (11) |
C7 | 0.0554 (18) | 0.0434 (16) | 0.064 (2) | 0.0155 (14) | 0.0008 (15) | 0.0279 (15) |
C8 | 0.070 (2) | 0.059 (2) | 0.064 (2) | 0.0078 (17) | 0.0075 (17) | 0.0425 (17) |
C9 | 0.0544 (18) | 0.063 (2) | 0.0558 (19) | 0.0054 (16) | 0.0150 (14) | 0.0347 (16) |
C10 | 0.0397 (14) | 0.0566 (18) | 0.0487 (16) | 0.0113 (13) | 0.0100 (12) | 0.0278 (14) |
C11 | 0.0321 (13) | 0.0355 (14) | 0.0491 (16) | 0.0136 (12) | 0.0039 (11) | 0.0072 (12) |
C12 | 0.0397 (14) | 0.0392 (14) | 0.0397 (15) | 0.0097 (12) | 0.0037 (11) | 0.0125 (11) |
C13 | 0.070 (2) | 0.060 (2) | 0.055 (2) | −0.0161 (18) | −0.0068 (16) | 0.0158 (16) |
C14 | 0.076 (2) | 0.0577 (19) | 0.0459 (18) | 0.0156 (17) | 0.0092 (15) | 0.0159 (15) |
C15 | 0.0300 (12) | 0.0583 (18) | 0.0327 (14) | 0.0147 (12) | 0.0057 (10) | 0.0181 (12) |
C16 | 0.0395 (14) | 0.0520 (17) | 0.0393 (15) | 0.0099 (13) | 0.0119 (11) | 0.0122 (12) |
C17 | 0.072 (2) | 0.098 (3) | 0.0375 (17) | 0.024 (2) | 0.0133 (15) | 0.0176 (17) |
C18 | 0.097 (3) | 0.054 (2) | 0.095 (3) | 0.015 (2) | 0.052 (2) | 0.011 (2) |
C19 | 0.0277 (12) | 0.0419 (15) | 0.0423 (15) | 0.0146 (11) | 0.0039 (10) | 0.0128 (12) |
C20 | 0.0363 (14) | 0.0355 (14) | 0.0573 (18) | 0.0117 (12) | 0.0015 (12) | 0.0187 (13) |
C21 | 0.064 (2) | 0.0459 (17) | 0.062 (2) | 0.0099 (16) | −0.0120 (16) | 0.0056 (15) |
C22 | 0.060 (2) | 0.068 (2) | 0.102 (3) | 0.0064 (18) | 0.021 (2) | 0.037 (2) |
C23 | 0.0302 (13) | 0.0451 (15) | 0.0390 (15) | 0.0011 (12) | 0.0094 (11) | 0.0079 (12) |
C24 | 0.0502 (16) | 0.0416 (16) | 0.068 (2) | 0.0142 (14) | 0.0210 (14) | 0.0300 (14) |
C25 | 0.118 (4) | 0.128 (4) | 0.092 (3) | 0.072 (3) | 0.024 (3) | 0.061 (3) |
C26 | 0.071 (2) | 0.0428 (17) | 0.077 (2) | 0.0203 (16) | 0.0320 (18) | 0.0167 (16) |
C27 | 0.0307 (12) | 0.0368 (13) | 0.0304 (13) | 0.0055 (11) | 0.0043 (10) | 0.0089 (10) |
C28 | 0.0320 (13) | 0.0422 (15) | 0.0454 (15) | 0.0037 (12) | 0.0015 (11) | 0.0092 (12) |
C29 | 0.0416 (17) | 0.071 (2) | 0.094 (3) | −0.0091 (16) | 0.0026 (17) | 0.041 (2) |
C30 | 0.0431 (16) | 0.075 (2) | 0.0486 (18) | 0.0070 (16) | −0.0096 (13) | 0.0198 (16) |
C31 | 0.0276 (12) | 0.0383 (15) | 0.0522 (17) | −0.0007 (11) | 0.0111 (11) | 0.0107 (12) |
C32 | 0.0352 (13) | 0.0370 (14) | 0.0433 (15) | 0.0033 (11) | 0.0035 (11) | 0.0103 (11) |
C33 | 0.062 (2) | 0.080 (2) | 0.0443 (18) | 0.0220 (18) | 0.0099 (15) | 0.0121 (16) |
C34 | 0.071 (2) | 0.0459 (17) | 0.064 (2) | 0.0102 (16) | 0.0049 (16) | 0.0145 (15) |
C35 | 0.0373 (14) | 0.0547 (17) | 0.0369 (14) | 0.0042 (13) | 0.0040 (11) | 0.0205 (12) |
C36 | 0.0368 (14) | 0.0597 (18) | 0.0379 (15) | 0.0021 (13) | 0.0007 (11) | 0.0120 (13) |
C37 | 0.0329 (14) | 0.0482 (16) | 0.0511 (17) | −0.0057 (13) | 0.0040 (12) | 0.0090 (13) |
C38 | 0.0376 (14) | 0.0354 (14) | 0.0498 (16) | 0.0008 (12) | 0.0124 (12) | 0.0148 (12) |
C39 | 0.0313 (12) | 0.0281 (12) | 0.0375 (13) | 0.0073 (10) | 0.0111 (10) | 0.0100 (10) |
C40 | 0.0351 (13) | 0.0283 (12) | 0.0367 (13) | 0.0101 (11) | 0.0118 (10) | 0.0116 (10) |
C41 | 0.0433 (15) | 0.0363 (14) | 0.0490 (16) | 0.0077 (12) | 0.0134 (12) | 0.0212 (12) |
C42 | 0.0612 (18) | 0.0498 (17) | 0.0512 (17) | 0.0195 (15) | 0.0177 (14) | 0.0322 (14) |
C43 | 0.0476 (16) | 0.0586 (18) | 0.0486 (17) | 0.0201 (14) | 0.0071 (13) | 0.0294 (14) |
C44 | 0.0378 (14) | 0.0474 (16) | 0.0432 (15) | 0.0115 (12) | 0.0042 (11) | 0.0215 (12) |
Ce—O2 | 2.4125 (19) | C13—H13B | 0.9600 |
Ce—O4 | 2.4136 (18) | C13—H13C | 0.9600 |
Ce—O6 | 2.4350 (18) | C14—H14A | 0.9300 |
Ce—O7 | 2.6149 (19) | C14—H14B | 0.9300 |
Ce—O8 | 2.614 (2) | C15—C16 | 1.495 (4) |
Ce—O10 | 2.471 (2) | C16—C18 | 1.335 (5) |
Ce—O12 | 2.4185 (18) | C16—C17 | 1.470 (4) |
Ce—O14 | 2.4100 (19) | C17—H17A | 0.9600 |
Zn1—O1 | 2.0507 (18) | C17—H17B | 0.9600 |
Zn1—O3 | 2.013 (2) | C17—H17C | 0.9600 |
Zn1—O5 | 2.0317 (18) | C18—H18A | 0.9300 |
Zn1—N1 | 2.174 (2) | C18—H18B | 0.9300 |
Zn1—N2 | 2.100 (2) | C19—C20 | 1.502 (4) |
Zn2—O11 | 2.0779 (19) | C20—C21 | 1.334 (4) |
Zn2—O13 | 2.0109 (16) | C20—C22 | 1.477 (4) |
Zn2—O15 | 2.020 (2) | C21—H21A | 0.9300 |
Zn2—N4 | 2.1877 (19) | C21—H21B | 0.9300 |
Zn2—N5 | 2.0892 (19) | C22—H22A | 0.9600 |
O1—C11 | 1.253 (3) | C22—H22B | 0.9600 |
O2—C11 | 1.262 (3) | C22—H22C | 0.9600 |
O3—C15 | 1.249 (3) | C23—C24 | 1.498 (4) |
O4—C15 | 1.251 (3) | C24—C25 | 1.364 (5) |
O5—C19 | 1.256 (3) | C24—C26 | 1.443 (4) |
O6—C19 | 1.248 (3) | C25—H25A | 0.9300 |
O7—N3 | 1.265 (3) | C25—H25B | 0.9300 |
O8—N3 | 1.260 (3) | C26—H26A | 0.9600 |
O9—N3 | 1.229 (3) | C26—H26B | 0.9600 |
O10—C23 | 1.245 (3) | C26—H26C | 0.9600 |
O11—C23 | 1.247 (3) | C27—C28 | 1.495 (3) |
O12—C27 | 1.245 (3) | C28—C29 | 1.346 (4) |
O13—C27 | 1.255 (3) | C28—C30 | 1.460 (4) |
O14—C31 | 1.247 (3) | C29—H29A | 0.9300 |
O15—C31 | 1.270 (3) | C29—H29B | 0.9300 |
N1—C1 | 1.333 (4) | C30—H30A | 0.9600 |
N1—C5 | 1.344 (3) | C30—H30B | 0.9600 |
N2—C10 | 1.336 (3) | C30—H30C | 0.9600 |
N2—C6 | 1.338 (3) | C31—C32 | 1.486 (4) |
N4—C35 | 1.337 (3) | C32—C33 | 1.329 (4) |
N4—C39 | 1.339 (3) | C32—C34 | 1.482 (4) |
N5—C44 | 1.339 (3) | C33—H33A | 0.9300 |
N5—C40 | 1.346 (3) | C33—H33B | 0.9300 |
C1—C2 | 1.371 (5) | C34—H34A | 0.9600 |
C1—H1 | 0.9300 | C34—H34B | 0.9600 |
C2—C3 | 1.375 (5) | C34—H34C | 0.9600 |
C2—H2 | 0.9300 | C35—C36 | 1.380 (4) |
C3—C4 | 1.374 (5) | C35—H35 | 0.9300 |
C3—H3 | 0.9300 | C36—C37 | 1.374 (4) |
C4—C5 | 1.385 (4) | C36—H36 | 0.9300 |
C4—H4 | 0.9300 | C37—C38 | 1.371 (4) |
C5—C6 | 1.480 (4) | C37—H37 | 0.9300 |
C6—C7 | 1.387 (4) | C38—C39 | 1.394 (3) |
C7—C8 | 1.382 (5) | C38—H38 | 0.9300 |
C7—H7 | 0.9300 | C39—C40 | 1.486 (3) |
C8—C9 | 1.361 (5) | C40—C41 | 1.384 (3) |
C8—H8 | 0.9300 | C41—C42 | 1.381 (4) |
C9—C10 | 1.377 (4) | C41—H41 | 0.9300 |
C9—H9 | 0.9300 | C42—C43 | 1.375 (4) |
C10—H10 | 0.9300 | C42—H42 | 0.9300 |
C11—C12 | 1.491 (4) | C43—C44 | 1.377 (4) |
C12—C14 | 1.335 (4) | C43—H43 | 0.9300 |
C12—C13 | 1.468 (4) | C44—H44 | 0.9300 |
C13—H13A | 0.9600 | ||
O2—Ce—O4 | 89.12 (8) | C12—C13—H13B | 109.5 |
O2—Ce—O6 | 78.29 (7) | H13A—C13—H13B | 109.5 |
O2—Ce—O7 | 73.88 (7) | C12—C13—H13C | 109.5 |
O2—Ce—O8 | 122.72 (7) | H13A—C13—H13C | 109.5 |
O2—Ce—O10 | 92.17 (9) | H13B—C13—H13C | 109.5 |
O2—Ce—O12 | 95.03 (7) | C12—C14—H14A | 120.0 |
O2—Ce—O14 | 165.61 (7) | C12—C14—H14B | 120.0 |
O4—Ce—O6 | 72.88 (7) | H14A—C14—H14B | 120.0 |
O4—Ce—O7 | 72.89 (7) | O3—C15—O4 | 124.7 (3) |
O4—Ce—O8 | 74.85 (7) | O3—C15—C16 | 117.0 (2) |
O4—Ce—O10 | 143.80 (7) | O4—C15—C16 | 118.3 (3) |
O4—Ce—O12 | 143.48 (7) | C18—C16—C17 | 123.6 (3) |
O4—Ce—O14 | 92.48 (8) | C18—C16—C15 | 120.4 (3) |
O6—Ce—O7 | 135.68 (6) | C17—C16—C15 | 116.1 (3) |
O6—Ce—O8 | 140.91 (7) | C16—C17—H17A | 109.5 |
O6—Ce—O10 | 72.00 (7) | C16—C17—H17B | 109.5 |
O6—Ce—O12 | 143.46 (7) | H17A—C17—H17B | 109.5 |
O6—Ce—O14 | 88.51 (7) | C16—C17—H17C | 109.5 |
O7—Ce—O8 | 48.85 (7) | H17A—C17—H17C | 109.5 |
O7—Ce—O10 | 141.70 (7) | H17B—C17—H17C | 109.5 |
O7—Ce—O12 | 73.52 (6) | C16—C18—H18A | 120.0 |
O7—Ce—O14 | 120.22 (7) | C16—C18—H18B | 120.0 |
O8—Ce—O10 | 131.85 (8) | H18A—C18—H18B | 120.0 |
O8—Ce—O12 | 72.46 (7) | O6—C19—O5 | 125.2 (2) |
O8—Ce—O14 | 71.39 (7) | O6—C19—C20 | 117.3 (2) |
O10—Ce—O12 | 72.41 (7) | O5—C19—C20 | 117.5 (2) |
O10—Ce—O14 | 78.15 (9) | C21—C20—C22 | 124.2 (3) |
O12—Ce—O14 | 92.18 (7) | C21—C20—C19 | 118.8 (3) |
O1—Zn1—O3 | 96.78 (8) | C22—C20—C19 | 116.9 (3) |
O1—Zn1—O5 | 155.68 (8) | C20—C21—H21A | 120.0 |
O1—Zn1—N1 | 91.69 (8) | C20—C21—H21B | 120.0 |
O1—Zn1—N2 | 99.12 (8) | H21A—C21—H21B | 120.0 |
O3—Zn1—O5 | 89.44 (8) | C20—C22—H22A | 109.5 |
O3—Zn1—N1 | 167.88 (8) | C20—C22—H22B | 109.5 |
O3—Zn1—N2 | 93.27 (8) | H22A—C22—H22B | 109.5 |
O5—Zn1—N1 | 86.34 (8) | C20—C22—H22C | 109.5 |
O5—Zn1—N2 | 103.99 (8) | H22A—C22—H22C | 109.5 |
N1—Zn1—N2 | 76.78 (8) | H22B—C22—H22C | 109.5 |
O11—Zn2—O13 | 95.14 (7) | O10—C23—O11 | 122.0 (3) |
O11—Zn2—O15 | 156.40 (8) | O10—C23—C24 | 119.9 (3) |
O11—Zn2—N4 | 86.50 (8) | O11—C23—C24 | 118.0 (2) |
O11—Zn2—N5 | 100.54 (8) | C25—C24—C26 | 123.8 (3) |
O13—Zn2—O15 | 94.98 (8) | C25—C24—C23 | 118.2 (3) |
O13—Zn2—N4 | 172.11 (7) | C26—C24—C23 | 117.9 (3) |
O13—Zn2—N5 | 95.36 (7) | C24—C25—H25A | 120.0 |
O15—Zn2—N4 | 86.38 (8) | C24—C25—H25B | 120.0 |
O15—Zn2—N5 | 99.67 (9) | H25A—C25—H25B | 120.0 |
N4—Zn2—N5 | 76.75 (7) | C24—C26—H26A | 109.5 |
C11—O1—Zn1 | 107.88 (17) | C24—C26—H26B | 109.5 |
C11—O2—Ce | 142.68 (18) | H26A—C26—H26B | 109.5 |
C15—O3—Zn1 | 122.13 (17) | C24—C26—H26C | 109.5 |
C15—O4—Ce | 151.8 (2) | H26A—C26—H26C | 109.5 |
C19—O5—Zn1 | 127.49 (17) | H26B—C26—H26C | 109.5 |
C19—O6—Ce | 137.96 (17) | O12—C27—O13 | 123.9 (2) |
N3—O7—Ce | 96.52 (15) | O12—C27—C28 | 119.1 (2) |
N3—O8—Ce | 96.72 (16) | O13—C27—C28 | 117.0 (2) |
C23—O10—Ce | 156.92 (19) | C29—C28—C30 | 123.4 (3) |
C23—O11—Zn2 | 109.48 (17) | C29—C28—C27 | 119.0 (3) |
C27—O12—Ce | 160.47 (18) | C30—C28—C27 | 117.6 (2) |
C27—O13—Zn2 | 119.84 (15) | C28—C29—H29A | 120.0 |
C31—O14—Ce | 135.05 (18) | C28—C29—H29B | 120.0 |
C31—O15—Zn2 | 123.31 (19) | H29A—C29—H29B | 120.0 |
C1—N1—C5 | 119.4 (3) | C28—C30—H30A | 109.5 |
C1—N1—Zn1 | 126.1 (2) | C28—C30—H30B | 109.5 |
C5—N1—Zn1 | 114.15 (18) | H30A—C30—H30B | 109.5 |
C10—N2—C6 | 119.4 (2) | C28—C30—H30C | 109.5 |
C10—N2—Zn1 | 123.99 (19) | H30A—C30—H30C | 109.5 |
C6—N2—Zn1 | 116.56 (17) | H30B—C30—H30C | 109.5 |
O9—N3—O8 | 121.1 (3) | O14—C31—O15 | 124.2 (3) |
O9—N3—O7 | 121.0 (3) | O14—C31—C32 | 119.6 (3) |
O8—N3—O7 | 117.8 (2) | O15—C31—C32 | 116.1 (3) |
C35—N4—C39 | 119.4 (2) | C33—C32—C34 | 122.8 (3) |
C35—N4—Zn2 | 126.32 (16) | C33—C32—C31 | 119.7 (3) |
C39—N4—Zn2 | 114.29 (16) | C34—C32—C31 | 117.5 (2) |
C44—N5—C40 | 119.0 (2) | C32—C33—H33A | 120.0 |
C44—N5—Zn2 | 123.82 (16) | C32—C33—H33B | 120.0 |
C40—N5—Zn2 | 117.13 (16) | H33A—C33—H33B | 120.0 |
N1—C1—C2 | 122.5 (3) | C32—C34—H34A | 109.5 |
N1—C1—H1 | 118.7 | C32—C34—H34B | 109.5 |
C2—C1—H1 | 118.7 | H34A—C34—H34B | 109.5 |
C1—C2—C3 | 118.4 (3) | C32—C34—H34C | 109.5 |
C1—C2—H2 | 120.8 | H34A—C34—H34C | 109.5 |
C3—C2—H2 | 120.8 | H34B—C34—H34C | 109.5 |
C4—C3—C2 | 119.8 (3) | N4—C35—C36 | 122.6 (2) |
C4—C3—H3 | 120.1 | N4—C35—H35 | 118.7 |
C2—C3—H3 | 120.1 | C36—C35—H35 | 118.7 |
C3—C4—C5 | 119.0 (3) | C37—C36—C35 | 118.0 (3) |
C3—C4—H4 | 120.5 | C37—C36—H36 | 121.0 |
C5—C4—H4 | 120.5 | C35—C36—H36 | 121.0 |
N1—C5—C4 | 120.9 (3) | C38—C37—C36 | 120.2 (2) |
N1—C5—C6 | 115.5 (2) | C38—C37—H37 | 119.9 |
C4—C5—C6 | 123.5 (3) | C36—C37—H37 | 119.9 |
N2—C6—C7 | 120.6 (3) | C37—C38—C39 | 119.0 (2) |
N2—C6—C5 | 116.4 (2) | C37—C38—H38 | 120.5 |
C7—C6—C5 | 123.0 (3) | C39—C38—H38 | 120.5 |
C8—C7—C6 | 119.4 (3) | N4—C39—C38 | 120.9 (2) |
C8—C7—H7 | 120.3 | N4—C39—C40 | 115.7 (2) |
C6—C7—H7 | 120.3 | C38—C39—C40 | 123.4 (2) |
C9—C8—C7 | 119.5 (3) | N5—C40—C41 | 121.1 (2) |
C9—C8—H8 | 120.2 | N5—C40—C39 | 116.0 (2) |
C7—C8—H8 | 120.2 | C41—C40—C39 | 122.9 (2) |
C8—C9—C10 | 118.5 (3) | C42—C41—C40 | 119.3 (2) |
C8—C9—H9 | 120.7 | C42—C41—H41 | 120.4 |
C10—C9—H9 | 120.7 | C40—C41—H41 | 120.4 |
N2—C10—C9 | 122.5 (3) | C43—C42—C41 | 119.5 (2) |
N2—C10—H10 | 118.8 | C43—C42—H42 | 120.3 |
C9—C10—H10 | 118.8 | C41—C42—H42 | 120.3 |
O1—C11—O2 | 121.8 (2) | C42—C43—C44 | 118.5 (3) |
O1—C11—C12 | 118.0 (2) | C42—C43—H43 | 120.7 |
O2—C11—C12 | 120.2 (3) | C44—C43—H43 | 120.7 |
C14—C12—C13 | 123.4 (3) | N5—C44—C43 | 122.6 (2) |
C14—C12—C11 | 119.6 (3) | N5—C44—H44 | 118.7 |
C13—C12—C11 | 117.1 (2) | C43—C44—H44 | 118.7 |
C12—C13—H13A | 109.5 |