In the title compound, [Ce(C
18H
22N
2O
4)
2], the Ce atoms are eight-coordinate and there are three independent molecules in the asymmetric unit. Two tetradentate
N,
N′-(2-hydroxy-3-methoxybenzyl)ethane-1,2-diamine ligands are coordinated to each Ce
IV atom. The molecules are linked into a chain by three C—H
O hydrogen bonds. Neighbouring chains are connected by van der Waals forces, resulting in a three-dimensional network.
Supporting information
CCDC reference: 635372
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.009 Å
- Disorder in main residue
- R factor = 0.041
- wR factor = 0.090
- Data-to-parameter ratio = 14.2
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.97
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.17 Ratio
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.16 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.30 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C86
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C107
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O22
PLAT301_ALERT_3_C Main Residue Disorder ......................... 1.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
PLAT480_ALERT_4_C Long H...A H-Bond Reported H55A .. O6 .. 2.69 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 34.60 Deg.
C06B -O24 -C06A 1.555 1.555 1.555
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
12 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
6 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
3 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
Bis[6,6'-dimethoxy-2,2'-(ethane-1,2-diyldiiminodimethylene)diphenol-
κ2N,
N',
O,
O']cerium(IV)
top
Crystal data top
[Ce(C18H22N2O4)2] | F(000) = 4920 |
Mr = 800.87 | Dx = 1.478 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 9983 reflections |
a = 23.166 (3) Å | θ = 2.3–25.4° |
b = 17.803 (2) Å | µ = 1.32 mm−1 |
c = 27.883 (4) Å | T = 298 K |
β = 110.116 (3)° | Block, dark red |
V = 10798 (2) Å3 | 0.39 × 0.35 × 0.32 mm |
Z = 12 | |
Data collection top
Bruker SMART 1000 CCD area-detector diffractometer | 18893 independent reflections |
Radiation source: fine-focus sealed tube | 9384 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.087 |
φ and ω scans | θmax = 25.0°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −27→25 |
Tmin = 0.627, Tmax = 0.677 | k = −21→15 |
53789 measured reflections | l = −32→33 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full with fixed elements per cycle | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.090 | H-atom parameters constrained |
S = 0.94 | w = 1/[σ2(Fo2) + (0.0235P)2] where P = (Fo2 + 2Fc2)/3 |
18893 reflections | (Δ/σ)max = 0.002 |
1328 parameters | Δρmax = 1.40 e Å−3 |
48 restraints | Δρmin = −1.02 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ce1 | 0.166408 (15) | 0.612497 (18) | 0.244681 (12) | 0.03286 (10) | |
Ce2 | 0.500039 (17) | 0.363505 (16) | 0.252550 (13) | 0.03030 (9) | |
Ce3 | 0.813354 (14) | 0.614154 (18) | 0.260322 (12) | 0.03200 (9) | |
N1 | 0.1374 (2) | 0.7527 (2) | 0.25877 (18) | 0.0417 (13) | |
H1 | 0.1733 | 0.7738 | 0.2790 | 0.050* | |
N2 | 0.1685 (2) | 0.7056 (2) | 0.17293 (18) | 0.0434 (14) | |
H2 | 0.1322 | 0.6976 | 0.1471 | 0.052* | |
N3 | 0.2334 (2) | 0.5210 (2) | 0.31513 (17) | 0.0408 (13) | |
H3 | 0.2188 | 0.5262 | 0.3413 | 0.049* | |
N4 | 0.1277 (2) | 0.4710 (2) | 0.23386 (18) | 0.0403 (13) | |
H4 | 0.1427 | 0.4516 | 0.2103 | 0.048* | |
N5 | 0.38637 (19) | 0.4071 (2) | 0.20709 (16) | 0.0354 (12) | |
H5 | 0.3878 | 0.4371 | 0.1811 | 0.042* | |
N6 | 0.4706 (2) | 0.4812 (2) | 0.29591 (17) | 0.0374 (13) | |
H6 | 0.4615 | 0.4628 | 0.3229 | 0.045* | |
N7 | 0.5790 (2) | 0.3205 (2) | 0.21020 (16) | 0.0345 (12) | |
H7 | 0.5575 | 0.2898 | 0.1840 | 0.041* | |
N8 | 0.56370 (19) | 0.2456 (2) | 0.29685 (16) | 0.0332 (12) | |
H8 | 0.5935 | 0.2633 | 0.3253 | 0.040* | |
N9 | 0.8906 (2) | 0.5885 (2) | 0.21137 (17) | 0.0448 (14) | |
H9 | 0.8875 | 0.6298 | 0.1914 | 0.054* | |
N10 | 0.9278 (2) | 0.6442 (2) | 0.31416 (17) | 0.0450 (14) | |
H10 | 0.9418 | 0.6017 | 0.3326 | 0.054* | |
N11 | 0.70239 (19) | 0.6700 (2) | 0.22247 (17) | 0.0387 (13) | |
H11 | 0.6852 | 0.6448 | 0.1925 | 0.046* | |
N12 | 0.7327 (2) | 0.5519 (2) | 0.29500 (18) | 0.0429 (14) | |
H12 | 0.7380 | 0.5761 | 0.3250 | 0.051* | |
O1 | 0.12561 (16) | 0.61323 (19) | 0.30492 (14) | 0.0421 (10) | |
O2 | 0.1684 (2) | 0.5513 (2) | 0.39590 (16) | 0.0646 (14) | |
O3 | 0.21289 (18) | 0.55599 (18) | 0.19766 (14) | 0.0443 (11) | |
O4 | 0.1845 (2) | 0.4253 (2) | 0.15020 (18) | 0.0673 (15) | |
O5 | 0.25199 (16) | 0.67230 (18) | 0.28778 (15) | 0.0418 (10) | |
O6 | 0.26090 (19) | 0.8047 (2) | 0.33263 (17) | 0.0605 (13) | |
O7 | 0.07474 (16) | 0.60789 (19) | 0.18667 (13) | 0.0413 (10) | |
O8 | 0.0359 (2) | 0.6610 (3) | 0.09363 (16) | 0.0732 (14) | |
O9 | 0.45368 (16) | 0.27458 (18) | 0.19827 (14) | 0.0363 (10) | |
O10 | 0.49122 (19) | 0.2211 (2) | 0.12549 (15) | 0.0519 (12) | |
O11 | 0.58519 (16) | 0.40551 (18) | 0.30995 (13) | 0.0373 (10) | |
O12 | 0.66051 (18) | 0.3313 (2) | 0.38875 (15) | 0.0499 (11) | |
O13 | 0.50270 (16) | 0.45324 (17) | 0.19886 (14) | 0.0376 (10) | |
O14 | 0.40714 (18) | 0.50746 (19) | 0.12406 (15) | 0.0466 (11) | |
O15 | 0.46334 (16) | 0.32283 (18) | 0.31131 (13) | 0.0379 (10) | |
O16 | 0.45303 (18) | 0.3921 (2) | 0.39183 (14) | 0.0526 (12) | |
O17 | 0.76534 (17) | 0.54835 (18) | 0.19248 (14) | 0.0408 (10) | |
O18 | 0.6606 (2) | 0.5816 (2) | 0.12169 (16) | 0.0616 (13) | |
O19 | 0.81450 (17) | 0.67846 (19) | 0.32756 (15) | 0.0446 (11) | |
O20 | 0.7619 (2) | 0.6416 (2) | 0.39468 (18) | 0.0743 (16) | |
O21 | 0.81996 (16) | 0.71838 (18) | 0.21968 (14) | 0.0408 (10) | |
O22 | 0.8699 (2) | 0.7370 (2) | 0.14839 (18) | 0.0743 (15) | |
O23 | 0.85483 (16) | 0.50883 (19) | 0.29937 (14) | 0.0429 (11) | |
O24 | 0.9627 (2) | 0.4923 (3) | 0.37101 (19) | 0.0821 (16) | |
C1 | 0.0944 (3) | 0.7647 (3) | 0.2862 (2) | 0.058 (2) | |
H1A | 0.0553 | 0.7414 | 0.2674 | 0.069* | |
H1B | 0.0873 | 0.8182 | 0.2882 | 0.069* | |
C2 | 0.1183 (3) | 0.7325 (3) | 0.3397 (2) | 0.0450 (17) | |
C3 | 0.1327 (2) | 0.6574 (3) | 0.3452 (2) | 0.0401 (16) | |
C4 | 0.1546 (3) | 0.6256 (4) | 0.3940 (2) | 0.0528 (19) | |
C5 | 0.1614 (3) | 0.6712 (4) | 0.4359 (3) | 0.086 (3) | |
H5A | 0.1766 | 0.6510 | 0.4687 | 0.104* | |
C6 | 0.1458 (4) | 0.7455 (5) | 0.4294 (3) | 0.096 (3) | |
H6A | 0.1497 | 0.7751 | 0.4578 | 0.115* | |
C7 | 0.1247 (3) | 0.7769 (4) | 0.3818 (3) | 0.081 (3) | |
H7A | 0.1148 | 0.8277 | 0.3778 | 0.097* | |
C8 | 0.1956 (4) | 0.5174 (4) | 0.4437 (3) | 0.097 (3) | |
H8A | 0.2344 | 0.5410 | 0.4613 | 0.116* | |
H8B | 0.2020 | 0.4650 | 0.4392 | 0.116* | |
H8C | 0.1691 | 0.5230 | 0.4635 | 0.116* | |
C9 | 0.2160 (3) | 0.6916 (3) | 0.1497 (2) | 0.0539 (19) | |
H9A | 0.2561 | 0.6898 | 0.1763 | 0.065* | |
H9B | 0.2161 | 0.7325 | 0.1267 | 0.065* | |
C10 | 0.2039 (3) | 0.6191 (3) | 0.1209 (2) | 0.0461 (16) | |
C11 | 0.2020 (3) | 0.5538 (3) | 0.1484 (2) | 0.0394 (16) | |
C12 | 0.1862 (3) | 0.4864 (3) | 0.1210 (3) | 0.0521 (19) | |
C13 | 0.1748 (3) | 0.4839 (4) | 0.0698 (3) | 0.074 (2) | |
H13 | 0.1656 | 0.4386 | 0.0522 | 0.089* | |
C14 | 0.1772 (3) | 0.5503 (4) | 0.0441 (3) | 0.078 (2) | |
H14 | 0.1683 | 0.5491 | 0.0090 | 0.093* | |
C15 | 0.1922 (3) | 0.6167 (4) | 0.0694 (2) | 0.063 (2) | |
H15 | 0.1945 | 0.6603 | 0.0517 | 0.076* | |
C16 | 0.1599 (3) | 0.3572 (3) | 0.1258 (3) | 0.096 (3) | |
H16A | 0.1178 | 0.3646 | 0.1047 | 0.115* | |
H16B | 0.1621 | 0.3196 | 0.1510 | 0.115* | |
H16C | 0.1831 | 0.3409 | 0.1050 | 0.115* | |
C17 | 0.1187 (3) | 0.7978 (3) | 0.2109 (2) | 0.061 (2) | |
H17A | 0.1163 | 0.8506 | 0.2187 | 0.073* | |
H17B | 0.0786 | 0.7817 | 0.1881 | 0.073* | |
C18 | 0.1667 (3) | 0.7857 (3) | 0.1861 (2) | 0.061 (2) | |
H18A | 0.1568 | 0.8161 | 0.1554 | 0.073* | |
H18B | 0.2067 | 0.8011 | 0.2093 | 0.073* | |
C19 | 0.2984 (3) | 0.5398 (3) | 0.3373 (2) | 0.0490 (18) | |
H19A | 0.3158 | 0.5425 | 0.3103 | 0.059* | |
H19B | 0.3195 | 0.5002 | 0.3606 | 0.059* | |
C20 | 0.3091 (2) | 0.6136 (3) | 0.3658 (2) | 0.0413 (15) | |
C21 | 0.2829 (2) | 0.6769 (3) | 0.3376 (2) | 0.0380 (16) | |
C22 | 0.2886 (3) | 0.7463 (3) | 0.3641 (3) | 0.0466 (18) | |
C23 | 0.3201 (3) | 0.7497 (4) | 0.4148 (3) | 0.060 (2) | |
H23 | 0.3245 | 0.7956 | 0.4316 | 0.072* | |
C24 | 0.3457 (3) | 0.6865 (4) | 0.4416 (2) | 0.065 (2) | |
H24 | 0.3672 | 0.6899 | 0.4765 | 0.078* | |
C25 | 0.3399 (3) | 0.6176 (4) | 0.4174 (2) | 0.0568 (18) | |
H25 | 0.3567 | 0.5746 | 0.4358 | 0.068* | |
C26 | 0.2557 (3) | 0.8738 (3) | 0.3561 (3) | 0.077 (2) | |
H26A | 0.2320 | 0.8664 | 0.3779 | 0.093* | |
H26B | 0.2356 | 0.9100 | 0.3302 | 0.093* | |
H26C | 0.2959 | 0.8916 | 0.3759 | 0.093* | |
C27 | 0.0610 (3) | 0.4577 (3) | 0.2118 (2) | 0.0526 (19) | |
H27A | 0.0409 | 0.4821 | 0.2329 | 0.063* | |
H27B | 0.0531 | 0.4042 | 0.2119 | 0.063* | |
C28 | 0.0347 (3) | 0.4866 (3) | 0.1587 (2) | 0.0488 (18) | |
C29 | 0.0441 (3) | 0.5622 (3) | 0.1489 (2) | 0.0440 (17) | |
C30 | 0.0215 (3) | 0.5873 (4) | 0.0990 (3) | 0.0560 (19) | |
C31 | −0.0122 (3) | 0.5411 (4) | 0.0600 (3) | 0.079 (2) | |
H31 | −0.0285 | 0.5596 | 0.0269 | 0.095* | |
C32 | −0.0218 (3) | 0.4682 (4) | 0.0699 (3) | 0.085 (3) | |
H32 | −0.0442 | 0.4368 | 0.0434 | 0.101* | |
C33 | 0.0012 (3) | 0.4411 (4) | 0.1184 (3) | 0.070 (2) | |
H33 | −0.0056 | 0.3911 | 0.1246 | 0.084* | |
C34 | 0.0238 (4) | 0.6878 (4) | 0.0433 (3) | 0.120 (3) | |
H34A | 0.0489 | 0.6612 | 0.0279 | 0.144* | |
H34B | 0.0330 | 0.7405 | 0.0443 | 0.144* | |
H34C | −0.0188 | 0.6799 | 0.0236 | 0.144* | |
C35 | 0.2231 (3) | 0.4417 (3) | 0.3004 (3) | 0.058 (2) | |
H35A | 0.2426 | 0.4102 | 0.3300 | 0.070* | |
H35B | 0.2415 | 0.4304 | 0.2748 | 0.070* | |
C36 | 0.1564 (3) | 0.4249 (3) | 0.2796 (2) | 0.059 (2) | |
H36A | 0.1501 | 0.3720 | 0.2710 | 0.071* | |
H36B | 0.1377 | 0.4360 | 0.3051 | 0.071* | |
C37 | 0.3420 (3) | 0.3478 (3) | 0.1820 (2) | 0.0463 (17) | |
H37A | 0.3009 | 0.3689 | 0.1686 | 0.056* | |
H37B | 0.3422 | 0.3093 | 0.2066 | 0.056* | |
C38 | 0.3586 (3) | 0.3139 (3) | 0.1394 (2) | 0.0407 (16) | |
C39 | 0.4157 (3) | 0.2797 (3) | 0.1505 (2) | 0.0389 (16) | |
C40 | 0.4333 (3) | 0.2520 (3) | 0.1105 (2) | 0.0413 (16) | |
C41 | 0.3943 (3) | 0.2575 (3) | 0.0615 (2) | 0.059 (2) | |
H41 | 0.4062 | 0.2390 | 0.0351 | 0.071* | |
C42 | 0.3377 (3) | 0.2898 (3) | 0.0505 (2) | 0.063 (2) | |
H42 | 0.3113 | 0.2926 | 0.0168 | 0.076* | |
C43 | 0.3196 (3) | 0.3180 (3) | 0.0887 (3) | 0.061 (2) | |
H43 | 0.2811 | 0.3401 | 0.0807 | 0.073* | |
C44 | 0.5176 (3) | 0.2072 (3) | 0.0873 (3) | 0.079 (3) | |
H44A | 0.4954 | 0.1677 | 0.0653 | 0.094* | |
H44B | 0.5598 | 0.1925 | 0.1033 | 0.094* | |
H44C | 0.5156 | 0.2521 | 0.0677 | 0.094* | |
C45 | 0.5211 (3) | 0.5360 (3) | 0.3182 (2) | 0.0449 (17) | |
H45A | 0.5388 | 0.5503 | 0.2926 | 0.054* | |
H45B | 0.5050 | 0.5808 | 0.3288 | 0.054* | |
C46 | 0.5692 (3) | 0.5020 (3) | 0.3627 (2) | 0.0408 (16) | |
C47 | 0.5971 (3) | 0.4353 (3) | 0.3557 (2) | 0.0355 (15) | |
C48 | 0.6372 (3) | 0.3987 (3) | 0.3986 (2) | 0.0422 (16) | |
C49 | 0.6514 (3) | 0.4294 (3) | 0.4468 (2) | 0.0508 (18) | |
H49 | 0.6792 | 0.4054 | 0.4750 | 0.061* | |
C50 | 0.6241 (3) | 0.4955 (3) | 0.4527 (2) | 0.061 (2) | |
H50 | 0.6328 | 0.5159 | 0.4851 | 0.074* | |
C51 | 0.5844 (3) | 0.5318 (3) | 0.4112 (3) | 0.060 (2) | |
H51 | 0.5673 | 0.5774 | 0.4158 | 0.072* | |
C52 | 0.6897 (3) | 0.2828 (3) | 0.4301 (2) | 0.067 (2) | |
H52A | 0.7265 | 0.3062 | 0.4524 | 0.080* | |
H52B | 0.7000 | 0.2365 | 0.4173 | 0.080* | |
H52C | 0.6624 | 0.2729 | 0.4486 | 0.080* | |
C53 | 0.3661 (2) | 0.4565 (3) | 0.2399 (2) | 0.0394 (16) | |
H53A | 0.3593 | 0.4274 | 0.2669 | 0.047* | |
H53B | 0.3276 | 0.4803 | 0.2201 | 0.047* | |
C54 | 0.4139 (3) | 0.5153 (3) | 0.2627 (2) | 0.0451 (17) | |
H54A | 0.4219 | 0.5428 | 0.2356 | 0.054* | |
H54B | 0.3988 | 0.5506 | 0.2821 | 0.054* | |
C55 | 0.6030 (3) | 0.3813 (3) | 0.1861 (2) | 0.0442 (16) | |
H55A | 0.6349 | 0.3615 | 0.1745 | 0.053* | |
H55B | 0.6210 | 0.4203 | 0.2111 | 0.053* | |
C56 | 0.5527 (3) | 0.4139 (3) | 0.1420 (2) | 0.0392 (16) | |
C57 | 0.5036 (3) | 0.4483 (3) | 0.1514 (2) | 0.0358 (15) | |
C58 | 0.4536 (3) | 0.4757 (3) | 0.1106 (2) | 0.0399 (16) | |
C59 | 0.4539 (3) | 0.4685 (3) | 0.0620 (2) | 0.0492 (18) | |
H59 | 0.4208 | 0.4866 | 0.0349 | 0.059* | |
C60 | 0.5028 (3) | 0.4346 (3) | 0.0524 (2) | 0.0539 (19) | |
H60 | 0.5029 | 0.4307 | 0.0192 | 0.065* | |
C61 | 0.5509 (3) | 0.4070 (3) | 0.0923 (2) | 0.0480 (18) | |
H61 | 0.5831 | 0.3830 | 0.0857 | 0.058* | |
C62 | 0.3505 (3) | 0.5210 (3) | 0.0847 (2) | 0.065 (2) | |
H62A | 0.3561 | 0.5585 | 0.0619 | 0.078* | |
H62B | 0.3209 | 0.5383 | 0.0992 | 0.078* | |
H62C | 0.3361 | 0.4753 | 0.0661 | 0.078* | |
C63 | 0.5295 (3) | 0.1895 (3) | 0.3152 (2) | 0.0421 (17) | |
H63A | 0.5534 | 0.1436 | 0.3245 | 0.050* | |
H63B | 0.4910 | 0.1778 | 0.2884 | 0.050* | |
C64 | 0.5171 (3) | 0.2207 (3) | 0.3612 (2) | 0.0356 (15) | |
C65 | 0.4866 (3) | 0.2892 (3) | 0.3557 (2) | 0.0335 (15) | |
C66 | 0.4808 (3) | 0.3226 (3) | 0.3996 (2) | 0.0405 (16) | |
C67 | 0.5025 (3) | 0.2867 (3) | 0.4458 (2) | 0.0538 (19) | |
H67 | 0.4982 | 0.3088 | 0.4746 | 0.065* | |
C68 | 0.5306 (3) | 0.2181 (3) | 0.4496 (2) | 0.0571 (19) | |
H68 | 0.5445 | 0.1936 | 0.4809 | 0.069* | |
C69 | 0.5385 (3) | 0.1852 (3) | 0.4081 (2) | 0.0505 (18) | |
H69 | 0.5582 | 0.1390 | 0.4113 | 0.061* | |
C70 | 0.4556 (3) | 0.4337 (3) | 0.4358 (2) | 0.080 (2) | |
H70A | 0.4320 | 0.4085 | 0.4533 | 0.095* | |
H70B | 0.4389 | 0.4830 | 0.4258 | 0.095* | |
H70C | 0.4976 | 0.4379 | 0.4581 | 0.095* | |
C71 | 0.6273 (2) | 0.2727 (3) | 0.2448 (2) | 0.0390 (16) | |
H71A | 0.6541 | 0.3025 | 0.2727 | 0.047* | |
H71B | 0.6520 | 0.2507 | 0.2264 | 0.047* | |
C72 | 0.5968 (3) | 0.2112 (3) | 0.2653 (2) | 0.0414 (16) | |
H72A | 0.5682 | 0.1835 | 0.2372 | 0.050* | |
H72B | 0.6277 | 0.1765 | 0.2859 | 0.050* | |
C73 | 0.8753 (3) | 0.5257 (3) | 0.1758 (2) | 0.0549 (19) | |
H73A | 0.8709 | 0.4805 | 0.1937 | 0.066* | |
H73B | 0.9085 | 0.5177 | 0.1627 | 0.066* | |
C74 | 0.8174 (3) | 0.5400 (3) | 0.1327 (2) | 0.0486 (18) | |
C75 | 0.7641 (3) | 0.5525 (3) | 0.1445 (2) | 0.0417 (16) | |
C76 | 0.7095 (3) | 0.5691 (3) | 0.1056 (3) | 0.0528 (18) | |
C77 | 0.7074 (3) | 0.5724 (3) | 0.0558 (3) | 0.068 (2) | |
H77 | 0.6707 | 0.5831 | 0.0297 | 0.082* | |
C78 | 0.7598 (4) | 0.5597 (4) | 0.0450 (3) | 0.085 (3) | |
H78 | 0.7583 | 0.5624 | 0.0113 | 0.102* | |
C79 | 0.8143 (4) | 0.5433 (4) | 0.0823 (3) | 0.074 (2) | |
H79 | 0.8492 | 0.5343 | 0.0739 | 0.088* | |
C80 | 0.6039 (3) | 0.6046 (4) | 0.0857 (3) | 0.086 (2) | |
H80A | 0.6090 | 0.6521 | 0.0714 | 0.104* | |
H80B | 0.5740 | 0.6095 | 0.1023 | 0.104* | |
H80C | 0.5901 | 0.5678 | 0.0590 | 0.104* | |
C81 | 0.9398 (3) | 0.7041 (3) | 0.3527 (2) | 0.0535 (18) | |
H81A | 0.9230 | 0.7510 | 0.3360 | 0.064* | |
H81B | 0.9838 | 0.7104 | 0.3690 | 0.064* | |
C82 | 0.9121 (3) | 0.6871 (3) | 0.3924 (2) | 0.0524 (18) | |
C83 | 0.8496 (3) | 0.6736 (3) | 0.3765 (2) | 0.0447 (17) | |
C84 | 0.8232 (3) | 0.6539 (3) | 0.4134 (3) | 0.056 (2) | |
C85 | 0.8592 (4) | 0.6498 (3) | 0.4642 (3) | 0.079 (3) | |
H85 | 0.8419 | 0.6381 | 0.4888 | 0.095* | |
C86 | 0.9214 (4) | 0.6631 (4) | 0.4781 (3) | 0.096 (3) | |
H86 | 0.9458 | 0.6593 | 0.5123 | 0.115* | |
C87 | 0.9482 (4) | 0.6815 (4) | 0.4438 (3) | 0.076 (2) | |
H87 | 0.9903 | 0.6904 | 0.4543 | 0.091* | |
C88 | 0.7324 (4) | 0.6150 (4) | 0.4279 (3) | 0.104 (3) | |
H88A | 0.7516 | 0.5692 | 0.4437 | 0.124* | |
H88B | 0.6898 | 0.6057 | 0.4089 | 0.124* | |
H88C | 0.7357 | 0.6520 | 0.4538 | 0.124* | |
C89 | 0.9555 (3) | 0.5878 (3) | 0.2461 (2) | 0.0551 (19) | |
H89A | 0.9643 | 0.5411 | 0.2651 | 0.066* | |
H89B | 0.9827 | 0.5916 | 0.2264 | 0.066* | |
C90 | 0.9661 (3) | 0.6518 (3) | 0.2818 (2) | 0.0546 (19) | |
H90A | 1.0091 | 0.6534 | 0.3032 | 0.065* | |
H90B | 0.9562 | 0.6983 | 0.2627 | 0.065* | |
C91 | 0.6980 (3) | 0.7497 (3) | 0.2072 (2) | 0.0501 (18) | |
H91A | 0.7204 | 0.7801 | 0.2365 | 0.060* | |
H91B | 0.6553 | 0.7652 | 0.1957 | 0.060* | |
C92 | 0.7235 (3) | 0.7630 (3) | 0.1652 (2) | 0.0412 (16) | |
C93 | 0.7848 (3) | 0.7444 (3) | 0.1746 (2) | 0.0394 (16) | |
C94 | 0.8092 (3) | 0.7563 (3) | 0.1351 (3) | 0.0522 (19) | |
C95 | 0.7734 (4) | 0.7853 (3) | 0.0897 (3) | 0.068 (2) | |
H95 | 0.7898 | 0.7936 | 0.0641 | 0.082* | |
C96 | 0.7120 (3) | 0.8026 (3) | 0.0812 (3) | 0.072 (2) | |
H96 | 0.6878 | 0.8226 | 0.0500 | 0.087* | |
C97 | 0.6873 (3) | 0.7906 (3) | 0.1183 (2) | 0.0575 (19) | |
H97 | 0.6461 | 0.8010 | 0.1121 | 0.069* | |
C98 | 0.8971 (4) | 0.7423 (4) | 0.1105 (3) | 0.127 (3) | |
H98A | 0.8733 | 0.7139 | 0.0810 | 0.152* | |
H98B | 0.9381 | 0.7225 | 0.1235 | 0.152* | |
H98C | 0.8984 | 0.7939 | 0.1011 | 0.152* | |
C99 | 0.7429 (3) | 0.4710 (3) | 0.3095 (2) | 0.0507 (18) | |
H99A | 0.7094 | 0.4529 | 0.3198 | 0.061* | |
H99B | 0.7431 | 0.4419 | 0.2801 | 0.061* | |
C100 | 0.8023 (3) | 0.4602 (3) | 0.3521 (2) | 0.0474 (18) | |
C101 | 0.8562 (3) | 0.4807 (3) | 0.3435 (2) | 0.0420 (17) | |
C102 | 0.9124 (3) | 0.4701 (3) | 0.3827 (3) | 0.0561 (19) | |
C103 | 0.9148 (4) | 0.4384 (3) | 0.4285 (3) | 0.075 (2) | |
H103 | 0.9524 | 0.4309 | 0.4543 | 0.090* | |
C104 | 0.8609 (4) | 0.4181 (4) | 0.4355 (3) | 0.083 (3) | |
H104 | 0.8622 | 0.3965 | 0.4662 | 0.100* | |
C105 | 0.8059 (3) | 0.4295 (3) | 0.3980 (3) | 0.070 (2) | |
H105 | 0.7700 | 0.4161 | 0.4036 | 0.084* | |
C06A | 1.0194 (6) | 0.5001 (6) | 0.4130 (5) | 0.097 (4) | 0.62 |
H06A | 1.0513 | 0.5156 | 0.4004 | 0.116* | 0.62 |
H06B | 1.0303 | 0.4528 | 0.4303 | 0.116* | 0.62 |
H06C | 1.0147 | 0.5372 | 0.4364 | 0.116* | 0.62 |
C06B | 1.0211 (10) | 0.4605 (10) | 0.3966 (9) | 0.097 (3) | 0.38 |
H06D | 1.0508 | 0.4821 | 0.3837 | 0.116* | 0.38 |
H06E | 1.0193 | 0.4072 | 0.3911 | 0.116* | 0.38 |
H06F | 1.0329 | 0.4705 | 0.4326 | 0.116* | 0.38 |
C107 | 0.6634 (3) | 0.6506 (3) | 0.2522 (3) | 0.0639 (18) | |
H10D | 0.6209 | 0.6633 | 0.2331 | 0.077* | |
H10E | 0.6761 | 0.6788 | 0.2839 | 0.077* | |
C108 | 0.6690 (3) | 0.5680 (3) | 0.2634 (3) | 0.055 (2) | |
H10F | 0.6414 | 0.5535 | 0.2813 | 0.067* | |
H10G | 0.6579 | 0.5398 | 0.2317 | 0.067* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ce1 | 0.0379 (2) | 0.02762 (19) | 0.0340 (2) | 0.00016 (17) | 0.01362 (18) | 0.00090 (17) |
Ce2 | 0.0342 (2) | 0.02958 (18) | 0.0274 (2) | 0.00415 (13) | 0.01084 (17) | 0.00051 (15) |
Ce3 | 0.02715 (19) | 0.0325 (2) | 0.0375 (2) | −0.00208 (16) | 0.01259 (18) | −0.00122 (17) |
N1 | 0.045 (3) | 0.033 (3) | 0.054 (4) | 0.000 (2) | 0.027 (3) | −0.004 (3) |
N2 | 0.053 (4) | 0.033 (3) | 0.048 (4) | −0.003 (2) | 0.023 (3) | 0.007 (2) |
N3 | 0.044 (3) | 0.035 (3) | 0.051 (4) | 0.003 (2) | 0.026 (3) | 0.006 (2) |
N4 | 0.043 (3) | 0.031 (3) | 0.049 (4) | 0.003 (2) | 0.019 (3) | 0.004 (2) |
N5 | 0.037 (3) | 0.036 (3) | 0.033 (3) | 0.005 (2) | 0.013 (3) | 0.007 (2) |
N6 | 0.042 (3) | 0.035 (3) | 0.039 (3) | 0.003 (2) | 0.020 (3) | 0.002 (2) |
N7 | 0.044 (3) | 0.039 (3) | 0.026 (3) | −0.001 (2) | 0.019 (3) | −0.008 (2) |
N8 | 0.034 (3) | 0.037 (3) | 0.028 (3) | −0.003 (2) | 0.009 (3) | 0.000 (2) |
N9 | 0.044 (4) | 0.053 (3) | 0.043 (4) | 0.007 (2) | 0.022 (3) | 0.001 (3) |
N10 | 0.039 (3) | 0.051 (3) | 0.045 (4) | −0.003 (2) | 0.014 (3) | 0.000 (3) |
N11 | 0.035 (3) | 0.035 (3) | 0.048 (3) | −0.004 (2) | 0.017 (3) | −0.007 (2) |
N12 | 0.041 (3) | 0.033 (3) | 0.062 (4) | −0.001 (2) | 0.027 (3) | −0.003 (3) |
O1 | 0.046 (3) | 0.045 (2) | 0.039 (3) | 0.000 (2) | 0.020 (2) | −0.005 (2) |
O2 | 0.070 (4) | 0.080 (4) | 0.042 (3) | 0.002 (3) | 0.017 (3) | 0.017 (3) |
O3 | 0.058 (3) | 0.041 (3) | 0.036 (3) | 0.001 (2) | 0.020 (3) | −0.004 (2) |
O4 | 0.077 (4) | 0.045 (3) | 0.093 (4) | −0.007 (2) | 0.045 (3) | −0.025 (3) |
O5 | 0.034 (3) | 0.040 (2) | 0.048 (3) | −0.0061 (18) | 0.011 (2) | −0.001 (2) |
O6 | 0.060 (3) | 0.038 (3) | 0.082 (4) | −0.004 (2) | 0.022 (3) | −0.010 (2) |
O7 | 0.040 (3) | 0.043 (2) | 0.037 (3) | −0.003 (2) | 0.008 (2) | −0.005 (2) |
O8 | 0.085 (4) | 0.086 (4) | 0.042 (3) | 0.017 (3) | 0.013 (3) | 0.020 (3) |
O9 | 0.034 (3) | 0.046 (3) | 0.029 (3) | −0.0011 (18) | 0.011 (2) | −0.0056 (19) |
O10 | 0.057 (3) | 0.062 (3) | 0.046 (3) | −0.007 (2) | 0.029 (3) | −0.013 (2) |
O11 | 0.038 (3) | 0.042 (3) | 0.029 (2) | 0.0040 (18) | 0.008 (2) | −0.0083 (19) |
O12 | 0.049 (3) | 0.053 (3) | 0.043 (3) | 0.005 (2) | 0.009 (3) | −0.003 (2) |
O13 | 0.040 (3) | 0.042 (2) | 0.037 (3) | 0.0015 (18) | 0.020 (2) | 0.0045 (19) |
O14 | 0.039 (3) | 0.052 (3) | 0.047 (3) | 0.006 (2) | 0.011 (3) | 0.009 (2) |
O15 | 0.040 (3) | 0.047 (3) | 0.031 (3) | 0.0070 (19) | 0.017 (2) | 0.010 (2) |
O16 | 0.068 (3) | 0.055 (3) | 0.046 (3) | 0.008 (2) | 0.034 (3) | −0.006 (2) |
O17 | 0.037 (3) | 0.053 (3) | 0.032 (3) | 0.0001 (19) | 0.013 (2) | −0.004 (2) |
O18 | 0.041 (3) | 0.075 (3) | 0.056 (3) | 0.004 (2) | 0.000 (3) | −0.010 (2) |
O19 | 0.041 (3) | 0.052 (3) | 0.043 (3) | −0.005 (2) | 0.018 (2) | 0.000 (2) |
O20 | 0.095 (4) | 0.075 (3) | 0.078 (4) | −0.016 (3) | 0.062 (4) | −0.011 (3) |
O21 | 0.034 (3) | 0.045 (3) | 0.042 (3) | 0.0060 (18) | 0.012 (2) | 0.014 (2) |
O22 | 0.079 (4) | 0.088 (4) | 0.080 (4) | 0.014 (3) | 0.059 (4) | 0.028 (3) |
O23 | 0.037 (3) | 0.046 (3) | 0.051 (3) | −0.0023 (19) | 0.022 (2) | 0.009 (2) |
O24 | 0.044 (3) | 0.090 (4) | 0.097 (4) | 0.000 (3) | 0.005 (3) | 0.040 (3) |
C1 | 0.054 (5) | 0.037 (4) | 0.095 (6) | −0.003 (3) | 0.042 (5) | −0.005 (4) |
C2 | 0.045 (4) | 0.053 (4) | 0.049 (5) | 0.001 (3) | 0.031 (4) | −0.008 (3) |
C3 | 0.022 (4) | 0.058 (4) | 0.043 (4) | −0.004 (3) | 0.015 (4) | −0.001 (3) |
C4 | 0.048 (5) | 0.077 (5) | 0.037 (4) | −0.014 (4) | 0.019 (4) | −0.007 (4) |
C5 | 0.097 (7) | 0.113 (7) | 0.056 (6) | −0.026 (6) | 0.035 (6) | −0.012 (5) |
C6 | 0.121 (9) | 0.115 (7) | 0.072 (7) | −0.033 (6) | 0.059 (7) | −0.047 (6) |
C7 | 0.082 (7) | 0.080 (6) | 0.099 (7) | −0.018 (4) | 0.057 (6) | −0.029 (5) |
C8 | 0.104 (8) | 0.116 (7) | 0.059 (6) | 0.010 (5) | 0.012 (6) | 0.028 (5) |
C9 | 0.061 (5) | 0.053 (4) | 0.062 (5) | −0.005 (3) | 0.040 (4) | 0.009 (4) |
C10 | 0.044 (4) | 0.058 (4) | 0.040 (4) | 0.006 (3) | 0.019 (4) | −0.003 (4) |
C11 | 0.038 (4) | 0.041 (4) | 0.041 (4) | −0.001 (3) | 0.016 (4) | −0.011 (3) |
C12 | 0.042 (4) | 0.058 (5) | 0.059 (5) | 0.005 (3) | 0.021 (4) | −0.014 (4) |
C13 | 0.066 (6) | 0.082 (6) | 0.075 (6) | −0.005 (4) | 0.025 (5) | −0.039 (5) |
C14 | 0.076 (6) | 0.105 (7) | 0.047 (6) | 0.012 (5) | 0.015 (5) | −0.018 (5) |
C15 | 0.075 (5) | 0.073 (5) | 0.047 (5) | 0.007 (4) | 0.027 (5) | −0.002 (4) |
C16 | 0.101 (7) | 0.056 (5) | 0.152 (9) | −0.025 (4) | 0.071 (7) | −0.047 (5) |
C17 | 0.084 (6) | 0.032 (4) | 0.077 (6) | 0.013 (3) | 0.041 (5) | 0.011 (4) |
C18 | 0.095 (6) | 0.034 (4) | 0.069 (5) | 0.006 (4) | 0.047 (5) | 0.017 (4) |
C19 | 0.040 (4) | 0.052 (4) | 0.057 (5) | 0.002 (3) | 0.020 (4) | 0.001 (3) |
C20 | 0.034 (4) | 0.053 (4) | 0.039 (4) | −0.009 (3) | 0.014 (3) | −0.007 (3) |
C21 | 0.027 (4) | 0.047 (4) | 0.043 (4) | −0.007 (3) | 0.015 (4) | −0.003 (3) |
C22 | 0.041 (4) | 0.045 (4) | 0.061 (5) | −0.015 (3) | 0.025 (4) | −0.010 (4) |
C23 | 0.056 (5) | 0.070 (5) | 0.058 (5) | −0.025 (4) | 0.026 (5) | −0.025 (4) |
C24 | 0.059 (5) | 0.101 (6) | 0.036 (5) | −0.027 (4) | 0.017 (4) | −0.012 (4) |
C25 | 0.046 (4) | 0.073 (5) | 0.053 (5) | −0.007 (4) | 0.019 (4) | 0.003 (4) |
C26 | 0.068 (6) | 0.046 (5) | 0.118 (7) | −0.002 (4) | 0.033 (5) | −0.030 (4) |
C27 | 0.036 (4) | 0.036 (4) | 0.092 (6) | −0.004 (3) | 0.031 (4) | −0.006 (4) |
C28 | 0.029 (4) | 0.061 (5) | 0.057 (5) | 0.001 (3) | 0.016 (4) | −0.006 (4) |
C29 | 0.034 (4) | 0.053 (4) | 0.048 (5) | 0.005 (3) | 0.017 (4) | −0.005 (4) |
C30 | 0.044 (5) | 0.074 (5) | 0.045 (5) | 0.004 (4) | 0.008 (4) | −0.003 (4) |
C31 | 0.068 (6) | 0.102 (7) | 0.049 (5) | 0.016 (5) | −0.002 (5) | −0.020 (5) |
C32 | 0.059 (6) | 0.099 (7) | 0.078 (7) | −0.001 (5) | 0.001 (5) | −0.051 (5) |
C33 | 0.050 (5) | 0.069 (5) | 0.084 (6) | −0.005 (4) | 0.013 (5) | −0.034 (5) |
C34 | 0.150 (9) | 0.134 (7) | 0.056 (6) | 0.026 (6) | 0.010 (6) | 0.035 (5) |
C35 | 0.057 (5) | 0.028 (4) | 0.073 (6) | 0.003 (3) | 0.002 (4) | 0.010 (3) |
C36 | 0.074 (6) | 0.038 (4) | 0.057 (5) | −0.014 (3) | 0.011 (5) | 0.005 (3) |
C37 | 0.036 (4) | 0.053 (4) | 0.051 (5) | −0.008 (3) | 0.017 (4) | 0.000 (3) |
C38 | 0.038 (4) | 0.043 (4) | 0.036 (4) | −0.013 (3) | 0.007 (4) | −0.003 (3) |
C39 | 0.043 (4) | 0.037 (4) | 0.039 (4) | −0.013 (3) | 0.017 (4) | −0.006 (3) |
C40 | 0.050 (5) | 0.042 (4) | 0.031 (4) | −0.012 (3) | 0.013 (4) | −0.008 (3) |
C41 | 0.074 (6) | 0.067 (5) | 0.037 (5) | −0.015 (4) | 0.021 (5) | −0.011 (4) |
C42 | 0.074 (6) | 0.061 (5) | 0.037 (5) | −0.007 (4) | −0.001 (5) | −0.005 (4) |
C43 | 0.055 (5) | 0.052 (5) | 0.065 (6) | −0.001 (3) | 0.006 (5) | 0.008 (4) |
C44 | 0.093 (7) | 0.079 (5) | 0.096 (7) | −0.027 (4) | 0.073 (6) | −0.037 (5) |
C45 | 0.038 (4) | 0.044 (4) | 0.048 (5) | −0.001 (3) | 0.009 (4) | −0.007 (3) |
C46 | 0.046 (4) | 0.037 (4) | 0.043 (4) | −0.001 (3) | 0.021 (4) | −0.008 (3) |
C47 | 0.034 (4) | 0.043 (4) | 0.031 (4) | −0.012 (3) | 0.012 (3) | −0.001 (3) |
C48 | 0.044 (4) | 0.043 (4) | 0.041 (4) | −0.004 (3) | 0.017 (4) | −0.004 (3) |
C49 | 0.050 (5) | 0.065 (5) | 0.033 (4) | −0.001 (3) | 0.008 (4) | 0.000 (3) |
C50 | 0.068 (6) | 0.074 (5) | 0.047 (5) | −0.009 (4) | 0.027 (5) | −0.023 (4) |
C51 | 0.066 (6) | 0.049 (5) | 0.068 (6) | −0.005 (4) | 0.029 (5) | −0.020 (4) |
C52 | 0.070 (6) | 0.070 (5) | 0.054 (5) | 0.013 (4) | 0.013 (5) | 0.008 (4) |
C53 | 0.032 (4) | 0.041 (4) | 0.051 (4) | 0.004 (3) | 0.021 (4) | 0.000 (3) |
C54 | 0.054 (5) | 0.031 (4) | 0.056 (5) | 0.007 (3) | 0.027 (4) | 0.008 (3) |
C55 | 0.045 (4) | 0.047 (4) | 0.051 (4) | −0.008 (3) | 0.030 (4) | −0.003 (3) |
C56 | 0.038 (4) | 0.042 (4) | 0.040 (4) | −0.002 (3) | 0.017 (4) | 0.006 (3) |
C57 | 0.046 (4) | 0.036 (4) | 0.027 (4) | −0.011 (3) | 0.013 (4) | 0.003 (3) |
C58 | 0.042 (4) | 0.041 (4) | 0.037 (4) | −0.005 (3) | 0.014 (4) | 0.001 (3) |
C59 | 0.057 (5) | 0.047 (4) | 0.037 (4) | −0.001 (3) | 0.008 (4) | 0.007 (3) |
C60 | 0.081 (6) | 0.058 (5) | 0.031 (4) | −0.004 (4) | 0.031 (4) | 0.005 (3) |
C61 | 0.060 (5) | 0.052 (4) | 0.039 (4) | −0.002 (3) | 0.026 (4) | 0.000 (3) |
C62 | 0.040 (5) | 0.072 (5) | 0.070 (6) | 0.000 (3) | 0.005 (4) | 0.006 (4) |
C63 | 0.051 (4) | 0.030 (4) | 0.049 (5) | −0.002 (3) | 0.023 (4) | 0.003 (3) |
C64 | 0.039 (4) | 0.033 (4) | 0.036 (4) | −0.003 (3) | 0.014 (4) | 0.004 (3) |
C65 | 0.034 (4) | 0.038 (4) | 0.028 (4) | −0.004 (3) | 0.010 (3) | 0.007 (3) |
C66 | 0.046 (4) | 0.039 (4) | 0.040 (4) | 0.000 (3) | 0.019 (4) | −0.002 (3) |
C67 | 0.058 (5) | 0.070 (5) | 0.038 (5) | −0.005 (4) | 0.023 (4) | 0.000 (4) |
C68 | 0.062 (5) | 0.067 (5) | 0.039 (5) | −0.004 (4) | 0.013 (4) | 0.019 (4) |
C69 | 0.056 (5) | 0.050 (4) | 0.049 (5) | 0.002 (3) | 0.022 (4) | 0.011 (3) |
C70 | 0.094 (7) | 0.081 (6) | 0.074 (6) | 0.009 (4) | 0.042 (6) | −0.019 (4) |
C71 | 0.033 (4) | 0.045 (4) | 0.042 (4) | 0.016 (3) | 0.017 (4) | 0.007 (3) |
C72 | 0.046 (4) | 0.038 (4) | 0.049 (4) | 0.013 (3) | 0.029 (4) | 0.002 (3) |
C73 | 0.055 (5) | 0.065 (5) | 0.055 (5) | 0.007 (4) | 0.031 (4) | −0.003 (4) |
C74 | 0.064 (5) | 0.045 (4) | 0.044 (5) | 0.010 (3) | 0.028 (4) | −0.007 (3) |
C75 | 0.046 (4) | 0.033 (4) | 0.038 (4) | −0.001 (3) | 0.006 (4) | −0.011 (3) |
C76 | 0.049 (5) | 0.049 (4) | 0.054 (5) | −0.004 (3) | 0.011 (4) | −0.015 (4) |
C77 | 0.075 (6) | 0.078 (5) | 0.042 (5) | −0.005 (4) | 0.006 (5) | −0.006 (4) |
C78 | 0.090 (7) | 0.122 (7) | 0.041 (5) | −0.007 (5) | 0.020 (6) | −0.009 (5) |
C79 | 0.076 (6) | 0.099 (6) | 0.053 (6) | −0.003 (5) | 0.031 (5) | −0.020 (5) |
C80 | 0.053 (5) | 0.096 (6) | 0.086 (7) | 0.006 (4) | −0.008 (5) | −0.003 (5) |
C81 | 0.039 (4) | 0.059 (5) | 0.056 (5) | −0.008 (3) | 0.009 (4) | −0.012 (4) |
C82 | 0.058 (5) | 0.051 (4) | 0.044 (5) | −0.011 (3) | 0.012 (4) | −0.012 (3) |
C83 | 0.058 (5) | 0.029 (4) | 0.050 (5) | −0.003 (3) | 0.022 (4) | −0.008 (3) |
C84 | 0.082 (6) | 0.044 (4) | 0.057 (5) | −0.006 (4) | 0.042 (5) | −0.010 (4) |
C85 | 0.122 (8) | 0.071 (5) | 0.052 (6) | −0.010 (5) | 0.041 (6) | −0.010 (4) |
C86 | 0.136 (9) | 0.089 (6) | 0.047 (6) | −0.002 (6) | 0.013 (6) | −0.002 (5) |
C87 | 0.075 (6) | 0.085 (6) | 0.057 (6) | −0.005 (4) | 0.008 (5) | −0.007 (5) |
C88 | 0.131 (7) | 0.101 (6) | 0.125 (7) | −0.015 (5) | 0.103 (6) | −0.001 (5) |
C89 | 0.036 (4) | 0.075 (5) | 0.057 (5) | 0.012 (3) | 0.019 (4) | 0.008 (4) |
C90 | 0.038 (4) | 0.066 (5) | 0.063 (5) | −0.008 (3) | 0.023 (4) | 0.002 (4) |
C91 | 0.040 (4) | 0.044 (4) | 0.066 (5) | 0.000 (3) | 0.019 (4) | −0.007 (3) |
C92 | 0.038 (4) | 0.033 (4) | 0.045 (5) | −0.004 (3) | 0.005 (4) | 0.000 (3) |
C93 | 0.042 (4) | 0.031 (4) | 0.042 (4) | −0.003 (3) | 0.010 (4) | −0.001 (3) |
C94 | 0.062 (5) | 0.042 (4) | 0.060 (5) | 0.006 (3) | 0.029 (5) | 0.010 (4) |
C95 | 0.097 (7) | 0.059 (5) | 0.056 (6) | −0.001 (4) | 0.036 (5) | 0.001 (4) |
C96 | 0.091 (7) | 0.068 (5) | 0.041 (5) | −0.006 (4) | 0.001 (5) | 0.003 (4) |
C97 | 0.055 (5) | 0.047 (4) | 0.055 (5) | 0.000 (3) | −0.001 (4) | −0.004 (4) |
C98 | 0.125 (8) | 0.162 (8) | 0.135 (8) | 0.031 (6) | 0.097 (7) | 0.043 (6) |
C99 | 0.046 (4) | 0.036 (4) | 0.080 (6) | −0.004 (3) | 0.035 (4) | −0.005 (3) |
C100 | 0.062 (5) | 0.035 (4) | 0.059 (5) | 0.003 (3) | 0.038 (4) | 0.002 (3) |
C101 | 0.052 (5) | 0.028 (4) | 0.050 (5) | 0.004 (3) | 0.023 (4) | 0.001 (3) |
C102 | 0.063 (5) | 0.046 (4) | 0.061 (5) | 0.004 (3) | 0.023 (5) | 0.006 (4) |
C103 | 0.096 (7) | 0.079 (6) | 0.043 (5) | 0.017 (5) | 0.017 (5) | 0.011 (4) |
C104 | 0.123 (9) | 0.079 (6) | 0.066 (6) | 0.019 (5) | 0.057 (6) | 0.020 (4) |
C105 | 0.094 (7) | 0.057 (5) | 0.087 (7) | 0.009 (4) | 0.069 (6) | 0.010 (4) |
C06A | 0.076 (7) | 0.092 (7) | 0.106 (7) | −0.012 (5) | 0.011 (5) | 0.017 (5) |
C06B | 0.076 (5) | 0.092 (5) | 0.106 (5) | −0.012 (5) | 0.011 (4) | 0.017 (4) |
C107 | 0.036 (4) | 0.060 (4) | 0.101 (5) | 0.012 (3) | 0.032 (4) | 0.011 (4) |
C108 | 0.039 (4) | 0.046 (4) | 0.092 (6) | −0.010 (3) | 0.036 (5) | 0.003 (4) |
Geometric parameters (Å, º) top
Ce1—O7 | 2.184 (4) | C31—H31 | 0.9300 |
Ce1—O1 | 2.192 (3) | C32—C33 | 1.360 (9) |
Ce1—O3 | 2.205 (3) | C32—H32 | 0.9300 |
Ce1—O5 | 2.207 (4) | C33—H33 | 0.9300 |
Ce1—N2 | 2.611 (4) | C34—H34A | 0.9600 |
Ce1—N3 | 2.612 (4) | C34—H34B | 0.9600 |
Ce1—N1 | 2.649 (4) | C34—H34C | 0.9600 |
Ce1—N4 | 2.656 (4) | C35—C36 | 1.482 (8) |
Ce2—O9 | 2.198 (3) | C35—H35A | 0.9700 |
Ce2—O11 | 2.200 (4) | C35—H35B | 0.9700 |
Ce2—O13 | 2.205 (3) | C36—H36A | 0.9700 |
Ce2—O15 | 2.211 (3) | C36—H36B | 0.9700 |
Ce2—N7 | 2.610 (4) | C37—C38 | 1.496 (7) |
Ce2—N5 | 2.617 (4) | C37—H37A | 0.9700 |
Ce2—N8 | 2.619 (4) | C37—H37B | 0.9700 |
Ce2—N6 | 2.624 (4) | C38—C39 | 1.391 (7) |
Ce3—O17 | 2.177 (4) | C38—C43 | 1.394 (8) |
Ce3—O19 | 2.189 (4) | C39—C40 | 1.402 (7) |
Ce3—O21 | 2.207 (3) | C40—C41 | 1.358 (8) |
Ce3—O23 | 2.215 (3) | C41—C42 | 1.366 (8) |
Ce3—N10 | 2.613 (5) | C41—H41 | 0.9300 |
Ce3—N11 | 2.616 (4) | C42—C43 | 1.366 (7) |
Ce3—N12 | 2.626 (4) | C42—H42 | 0.9300 |
Ce3—N9 | 2.636 (4) | C43—H43 | 0.9300 |
N1—C1 | 1.467 (6) | C44—H44A | 0.9600 |
N1—C17 | 1.488 (6) | C44—H44B | 0.9600 |
N1—H1 | 0.9100 | C44—H44C | 0.9600 |
N2—C9 | 1.477 (6) | C45—C46 | 1.482 (7) |
N2—C18 | 1.477 (6) | C45—H45A | 0.9700 |
N2—H2 | 0.9100 | C45—H45B | 0.9700 |
N3—C19 | 1.456 (6) | C46—C51 | 1.381 (7) |
N3—C35 | 1.468 (6) | C46—C47 | 1.398 (7) |
N3—H3 | 0.9100 | C47—C48 | 1.397 (7) |
N4—C36 | 1.470 (7) | C48—C49 | 1.383 (7) |
N4—C27 | 1.472 (7) | C49—C50 | 1.373 (7) |
N4—H4 | 0.9100 | C49—H49 | 0.9300 |
N5—C53 | 1.457 (6) | C50—C51 | 1.368 (8) |
N5—C37 | 1.472 (6) | C50—H50 | 0.9300 |
N5—H5 | 0.9100 | C51—H51 | 0.9300 |
N6—C54 | 1.454 (6) | C52—H52A | 0.9600 |
N6—C45 | 1.486 (6) | C52—H52B | 0.9600 |
N6—H6 | 0.9100 | C52—H52C | 0.9600 |
N7—C71 | 1.471 (6) | C53—C54 | 1.497 (7) |
N7—C55 | 1.480 (6) | C53—H53A | 0.9700 |
N7—H7 | 0.9100 | C53—H53B | 0.9700 |
N8—C63 | 1.471 (5) | C54—H54A | 0.9700 |
N8—C72 | 1.483 (5) | C54—H54B | 0.9700 |
N8—H8 | 0.9100 | C55—C56 | 1.490 (7) |
N9—C73 | 1.455 (6) | C55—H55A | 0.9700 |
N9—C89 | 1.483 (7) | C55—H55B | 0.9700 |
N9—H9 | 0.9100 | C56—C61 | 1.379 (7) |
N10—C81 | 1.471 (6) | C56—C57 | 1.395 (7) |
N10—C90 | 1.473 (6) | C57—C58 | 1.402 (7) |
N10—H10 | 0.9100 | C58—C59 | 1.363 (7) |
N11—C107 | 1.463 (6) | C59—C60 | 1.389 (7) |
N11—C91 | 1.475 (6) | C59—H59 | 0.9300 |
N11—H11 | 0.9100 | C60—C61 | 1.366 (8) |
N12—C108 | 1.464 (7) | C60—H60 | 0.9300 |
N12—C99 | 1.493 (6) | C61—H61 | 0.9300 |
N12—H12 | 0.9100 | C62—H62A | 0.9600 |
O1—C3 | 1.334 (6) | C62—H62B | 0.9600 |
O2—C4 | 1.358 (6) | C62—H62C | 0.9600 |
O2—C8 | 1.401 (7) | C63—C64 | 1.513 (6) |
O3—C11 | 1.310 (6) | C63—H63A | 0.9700 |
O4—C12 | 1.368 (6) | C63—H63B | 0.9700 |
O4—C16 | 1.411 (6) | C64—C69 | 1.380 (7) |
O5—C21 | 1.329 (6) | C64—C65 | 1.392 (7) |
O6—C22 | 1.369 (7) | C65—C66 | 1.409 (7) |
O6—C26 | 1.416 (6) | C66—C67 | 1.369 (7) |
O7—C29 | 1.327 (6) | C67—C68 | 1.370 (7) |
O8—C30 | 1.373 (6) | C67—H67 | 0.9300 |
O8—C34 | 1.416 (7) | C68—C69 | 1.364 (7) |
O9—C39 | 1.323 (6) | C68—H68 | 0.9300 |
O10—C40 | 1.376 (6) | C69—H69 | 0.9300 |
O10—C44 | 1.420 (6) | C70—H70A | 0.9600 |
O11—C47 | 1.321 (6) | C70—H70B | 0.9600 |
O12—C48 | 1.381 (6) | C70—H70C | 0.9600 |
O12—C52 | 1.412 (6) | C71—C72 | 1.518 (6) |
O13—C57 | 1.334 (5) | C71—H71A | 0.9700 |
O14—C58 | 1.377 (6) | C71—H71B | 0.9700 |
O14—C62 | 1.412 (6) | C72—H72A | 0.9700 |
O15—C65 | 1.312 (6) | C72—H72B | 0.9700 |
O16—C66 | 1.377 (6) | C73—C74 | 1.484 (8) |
O16—C70 | 1.416 (6) | C73—H73A | 0.9700 |
O17—C75 | 1.330 (6) | C73—H73B | 0.9700 |
O18—C76 | 1.372 (6) | C74—C79 | 1.384 (8) |
O18—C80 | 1.413 (7) | C74—C75 | 1.400 (7) |
O19—C83 | 1.330 (6) | C75—C76 | 1.386 (8) |
O20—C84 | 1.351 (7) | C76—C77 | 1.374 (8) |
O20—C88 | 1.409 (6) | C77—C78 | 1.365 (8) |
O21—C93 | 1.325 (6) | C77—H77 | 0.9300 |
O22—C94 | 1.369 (7) | C78—C79 | 1.362 (9) |
O22—C98 | 1.408 (6) | C78—H78 | 0.9300 |
O23—C101 | 1.318 (6) | C79—H79 | 0.9300 |
O24—C102 | 1.371 (7) | C80—H80A | 0.9600 |
O24—C06B | 1.41 (2) | C80—H80B | 0.9600 |
O24—C06A | 1.434 (13) | C80—H80C | 0.9600 |
C1—C2 | 1.514 (8) | C81—C82 | 1.489 (7) |
C1—H1A | 0.9700 | C81—H81A | 0.9700 |
C1—H1B | 0.9700 | C81—H81B | 0.9700 |
C2—C3 | 1.372 (7) | C82—C83 | 1.381 (8) |
C2—C7 | 1.380 (8) | C82—C87 | 1.392 (8) |
C3—C4 | 1.400 (7) | C83—C84 | 1.411 (7) |
C4—C5 | 1.386 (8) | C84—C85 | 1.378 (9) |
C5—C6 | 1.366 (9) | C85—C86 | 1.377 (10) |
C5—H5A | 0.9300 | C85—H85 | 0.9300 |
C6—C7 | 1.367 (10) | C86—C87 | 1.348 (8) |
C6—H6A | 0.9300 | C86—H86 | 0.9300 |
C7—H7A | 0.9300 | C87—H87 | 0.9300 |
C8—H8A | 0.9600 | C88—H88A | 0.9600 |
C8—H8B | 0.9600 | C88—H88B | 0.9600 |
C8—H8C | 0.9600 | C88—H88C | 0.9600 |
C9—C10 | 1.495 (7) | C89—C90 | 1.475 (7) |
C9—H9A | 0.9700 | C89—H89A | 0.9700 |
C9—H9B | 0.9700 | C89—H89B | 0.9700 |
C10—C15 | 1.369 (7) | C90—H90A | 0.9700 |
C10—C11 | 1.401 (7) | C90—H90B | 0.9700 |
C11—C12 | 1.402 (7) | C91—C92 | 1.501 (7) |
C12—C13 | 1.359 (8) | C91—H91A | 0.9700 |
C13—C14 | 1.392 (8) | C91—H91B | 0.9700 |
C13—H13 | 0.9300 | C92—C97 | 1.377 (8) |
C14—C15 | 1.360 (8) | C92—C93 | 1.392 (7) |
C14—H14 | 0.9300 | C93—C94 | 1.414 (7) |
C15—H15 | 0.9300 | C94—C95 | 1.355 (8) |
C16—H16A | 0.9600 | C95—C96 | 1.392 (9) |
C16—H16B | 0.9600 | C95—H95 | 0.9300 |
C16—H16C | 0.9600 | C96—C97 | 1.361 (7) |
C17—C18 | 1.514 (7) | C96—H96 | 0.9300 |
C17—H17A | 0.9700 | C97—H97 | 0.9300 |
C17—H17B | 0.9700 | C98—H98A | 0.9600 |
C18—H18A | 0.9700 | C98—H98B | 0.9600 |
C18—H18B | 0.9700 | C98—H98C | 0.9600 |
C19—C20 | 1.511 (7) | C99—C100 | 1.489 (8) |
C19—H19A | 0.9700 | C99—H99A | 0.9700 |
C19—H19B | 0.9700 | C99—H99B | 0.9700 |
C20—C25 | 1.371 (7) | C100—C105 | 1.369 (7) |
C20—C21 | 1.388 (7) | C100—C101 | 1.400 (7) |
C21—C22 | 1.422 (7) | C101—C102 | 1.395 (8) |
C22—C23 | 1.350 (8) | C102—C103 | 1.380 (8) |
C23—C24 | 1.368 (8) | C103—C104 | 1.377 (9) |
C23—H23 | 0.9300 | C103—H103 | 0.9300 |
C24—C25 | 1.386 (7) | C104—C105 | 1.356 (9) |
C24—H24 | 0.9300 | C104—H104 | 0.9300 |
C25—H25 | 0.9300 | C105—H105 | 0.9300 |
C26—H26A | 0.9600 | C06A—H06A | 0.9600 |
C26—H26B | 0.9600 | C06A—H06B | 0.9600 |
C26—H26C | 0.9600 | C06A—H06C | 0.9600 |
C27—C28 | 1.486 (8) | C06B—H06D | 0.9600 |
C27—H27A | 0.9700 | C06B—H06E | 0.9600 |
C27—H27B | 0.9700 | C06B—H06F | 0.9600 |
C28—C33 | 1.388 (8) | C107—C108 | 1.500 (6) |
C28—C29 | 1.404 (7) | C107—H10D | 0.9700 |
C29—C30 | 1.384 (8) | C107—H10E | 0.9700 |
C30—C31 | 1.372 (8) | C108—H10F | 0.9700 |
C31—C32 | 1.361 (8) | C108—H10G | 0.9700 |
| | | |
O7—Ce1—O1 | 90.12 (13) | H34A—C34—H34B | 109.5 |
O7—Ce1—O3 | 95.26 (13) | O8—C34—H34C | 109.5 |
O1—Ce1—O3 | 152.33 (13) | H34A—C34—H34C | 109.5 |
O7—Ce1—O5 | 152.14 (13) | H34B—C34—H34C | 109.5 |
O1—Ce1—O5 | 97.07 (13) | N3—C35—C36 | 110.5 (5) |
O3—Ce1—O5 | 90.74 (14) | N3—C35—H35A | 109.5 |
O7—Ce1—N2 | 74.09 (14) | C36—C35—H35A | 109.5 |
O1—Ce1—N2 | 135.21 (13) | N3—C35—H35B | 109.5 |
O3—Ce1—N2 | 72.09 (13) | C36—C35—H35B | 109.5 |
O5—Ce1—N2 | 82.02 (14) | H35A—C35—H35B | 108.1 |
O7—Ce1—N3 | 135.11 (13) | N4—C36—C35 | 109.0 (5) |
O1—Ce1—N3 | 74.26 (13) | N4—C36—H36A | 109.9 |
O3—Ce1—N3 | 82.95 (13) | C35—C36—H36A | 109.9 |
O5—Ce1—N3 | 72.61 (13) | N4—C36—H36B | 109.9 |
N2—Ce1—N3 | 144.02 (14) | C35—C36—H36B | 109.9 |
O7—Ce1—N1 | 85.03 (14) | H36A—C36—H36B | 108.3 |
O1—Ce1—N1 | 71.49 (13) | N5—C37—C38 | 109.8 (4) |
O3—Ce1—N1 | 135.96 (13) | N5—C37—H37A | 109.7 |
O5—Ce1—N1 | 72.00 (14) | C38—C37—H37A | 109.7 |
N2—Ce1—N1 | 65.68 (13) | N5—C37—H37B | 109.7 |
N3—Ce1—N1 | 126.26 (14) | C38—C37—H37B | 109.7 |
O7—Ce1—N4 | 71.10 (14) | H37A—C37—H37B | 108.2 |
O1—Ce1—N4 | 82.83 (13) | C39—C38—C43 | 119.0 (6) |
O3—Ce1—N4 | 73.41 (13) | C39—C38—C37 | 118.9 (6) |
O5—Ce1—N4 | 136.41 (14) | C43—C38—C37 | 122.0 (6) |
N2—Ce1—N4 | 127.55 (14) | O9—C39—C38 | 120.5 (5) |
N3—Ce1—N4 | 65.42 (14) | O9—C39—C40 | 120.2 (5) |
N1—Ce1—N4 | 144.83 (13) | C38—C39—C40 | 119.4 (6) |
O9—Ce2—O11 | 148.12 (12) | C41—C40—O10 | 125.2 (5) |
O9—Ce2—O13 | 100.10 (13) | C41—C40—C39 | 120.1 (6) |
O11—Ce2—O13 | 91.16 (13) | O10—C40—C39 | 114.8 (5) |
O9—Ce2—O15 | 93.04 (13) | C40—C41—C42 | 120.7 (6) |
O11—Ce2—O15 | 92.82 (13) | C40—C41—H41 | 119.6 |
O13—Ce2—O15 | 148.00 (12) | C42—C41—H41 | 119.6 |
O9—Ce2—N7 | 74.30 (13) | C41—C42—C43 | 120.5 (7) |
O11—Ce2—N7 | 80.58 (13) | C41—C42—H42 | 119.8 |
O13—Ce2—N7 | 73.62 (12) | C43—C42—H42 | 119.8 |
O15—Ce2—N7 | 138.32 (12) | C42—C43—C38 | 120.4 (6) |
O9—Ce2—N5 | 73.04 (13) | C42—C43—H43 | 119.8 |
O11—Ce2—N5 | 138.82 (12) | C38—C43—H43 | 119.8 |
O13—Ce2—N5 | 73.42 (13) | O10—C44—H44A | 109.5 |
O15—Ce2—N5 | 82.92 (13) | O10—C44—H44B | 109.5 |
N7—Ce2—N5 | 127.81 (13) | H44A—C44—H44B | 109.5 |
O9—Ce2—N8 | 79.04 (13) | O10—C44—H44C | 109.5 |
O11—Ce2—N8 | 73.19 (13) | H44A—C44—H44C | 109.5 |
O13—Ce2—N8 | 139.35 (12) | H44B—C44—H44C | 109.5 |
O15—Ce2—N8 | 71.67 (12) | C46—C45—N6 | 109.8 (4) |
N7—Ce2—N8 | 67.01 (12) | C46—C45—H45A | 109.7 |
N5—Ce2—N8 | 140.90 (12) | N6—C45—H45A | 109.7 |
O9—Ce2—N6 | 138.54 (13) | C46—C45—H45B | 109.7 |
O11—Ce2—N6 | 72.76 (13) | N6—C45—H45B | 109.7 |
O13—Ce2—N6 | 78.85 (13) | H45A—C45—H45B | 108.2 |
O15—Ce2—N6 | 72.12 (12) | C51—C46—C47 | 119.2 (6) |
N7—Ce2—N6 | 140.96 (13) | C51—C46—C45 | 122.0 (5) |
N5—Ce2—N6 | 66.94 (13) | C47—C46—C45 | 118.7 (5) |
N8—Ce2—N6 | 128.06 (13) | O11—C47—C48 | 119.7 (5) |
O17—Ce3—O19 | 151.35 (13) | O11—C47—C46 | 121.5 (5) |
O17—Ce3—O21 | 96.39 (14) | C48—C47—C46 | 118.7 (5) |
O19—Ce3—O21 | 91.00 (13) | O12—C48—C49 | 123.9 (6) |
O17—Ce3—O23 | 88.69 (13) | O12—C48—C47 | 115.2 (5) |
O19—Ce3—O23 | 98.41 (13) | C49—C48—C47 | 120.9 (5) |
O21—Ce3—O23 | 150.38 (12) | C50—C49—C48 | 119.3 (6) |
O17—Ce3—N10 | 136.33 (13) | C50—C49—H49 | 120.3 |
O19—Ce3—N10 | 71.93 (13) | C48—C49—H49 | 120.3 |
O21—Ce3—N10 | 83.52 (14) | C51—C50—C49 | 120.5 (6) |
O23—Ce3—N10 | 73.02 (13) | C51—C50—H50 | 119.7 |
O17—Ce3—N11 | 73.53 (13) | C49—C50—H50 | 119.7 |
O19—Ce3—N11 | 82.39 (14) | C50—C51—C46 | 121.2 (6) |
O21—Ce3—N11 | 72.87 (13) | C50—C51—H51 | 119.4 |
O23—Ce3—N11 | 136.06 (12) | C46—C51—H51 | 119.4 |
N10—Ce3—N11 | 144.67 (13) | O12—C52—H52A | 109.5 |
O17—Ce3—N12 | 82.96 (14) | O12—C52—H52B | 109.5 |
O19—Ce3—N12 | 72.89 (13) | H52A—C52—H52B | 109.5 |
O21—Ce3—N12 | 136.68 (13) | O12—C52—H52C | 109.5 |
O23—Ce3—N12 | 72.86 (13) | H52A—C52—H52C | 109.5 |
N10—Ce3—N12 | 125.76 (14) | H52B—C52—H52C | 109.5 |
N11—Ce3—N12 | 65.42 (13) | N5—C53—C54 | 109.7 (4) |
O17—Ce3—N9 | 72.05 (14) | N5—C53—H53A | 109.7 |
O19—Ce3—N9 | 136.34 (14) | C54—C53—H53A | 109.7 |
O21—Ce3—N9 | 72.57 (13) | N5—C53—H53B | 109.7 |
O23—Ce3—N9 | 81.44 (13) | C54—C53—H53B | 109.7 |
N10—Ce3—N9 | 66.30 (14) | H53A—C53—H53B | 108.2 |
N11—Ce3—N9 | 127.18 (14) | N6—C54—C53 | 110.6 (4) |
N12—Ce3—N9 | 144.39 (13) | N6—C54—H54A | 109.5 |
C1—N1—C17 | 110.4 (4) | C53—C54—H54A | 109.5 |
C1—N1—Ce1 | 117.9 (3) | N6—C54—H54B | 109.5 |
C17—N1—Ce1 | 112.7 (3) | C53—C54—H54B | 109.5 |
C1—N1—H1 | 104.8 | H54A—C54—H54B | 108.1 |
C17—N1—H1 | 104.8 | N7—C55—C56 | 110.5 (4) |
Ce1—N1—H1 | 104.8 | N7—C55—H55A | 109.5 |
C9—N2—C18 | 111.1 (4) | C56—C55—H55A | 109.5 |
C9—N2—Ce1 | 116.2 (3) | N7—C55—H55B | 109.5 |
C18—N2—Ce1 | 114.4 (3) | C56—C55—H55B | 109.5 |
C9—N2—H2 | 104.5 | H55A—C55—H55B | 108.1 |
C18—N2—H2 | 104.5 | C61—C56—C57 | 118.9 (6) |
Ce1—N2—H2 | 104.5 | C61—C56—C55 | 122.7 (5) |
C19—N3—C35 | 112.6 (4) | C57—C56—C55 | 118.3 (5) |
C19—N3—Ce1 | 115.9 (3) | O13—C57—C56 | 120.4 (5) |
C35—N3—Ce1 | 113.1 (3) | O13—C57—C58 | 119.5 (5) |
C19—N3—H3 | 104.6 | C56—C57—C58 | 120.0 (5) |
C35—N3—H3 | 104.6 | C59—C58—O14 | 125.5 (6) |
Ce1—N3—H3 | 104.6 | C59—C58—C57 | 119.3 (6) |
C36—N4—C27 | 111.6 (4) | O14—C58—C57 | 115.2 (5) |
C36—N4—Ce1 | 113.4 (3) | C58—C59—C60 | 121.1 (6) |
C27—N4—Ce1 | 117.7 (3) | C58—C59—H59 | 119.5 |
C36—N4—H4 | 104.1 | C60—C59—H59 | 119.5 |
C27—N4—H4 | 104.1 | C61—C60—C59 | 119.4 (6) |
Ce1—N4—H4 | 104.1 | C61—C60—H60 | 120.3 |
C53—N5—C37 | 114.1 (4) | C59—C60—H60 | 120.3 |
C53—N5—Ce2 | 111.3 (3) | C60—C61—C56 | 121.4 (6) |
C37—N5—Ce2 | 116.1 (3) | C60—C61—H61 | 119.3 |
C53—N5—H5 | 104.7 | C56—C61—H61 | 119.3 |
C37—N5—H5 | 104.7 | O14—C62—H62A | 109.5 |
Ce2—N5—H5 | 104.7 | O14—C62—H62B | 109.5 |
C54—N6—C45 | 113.7 (4) | H62A—C62—H62B | 109.5 |
C54—N6—Ce2 | 111.2 (3) | O14—C62—H62C | 109.5 |
C45—N6—Ce2 | 115.1 (3) | H62A—C62—H62C | 109.5 |
C54—N6—H6 | 105.3 | H62B—C62—H62C | 109.5 |
C45—N6—H6 | 105.3 | N8—C63—C64 | 109.1 (4) |
Ce2—N6—H6 | 105.3 | N8—C63—H63A | 109.9 |
C71—N7—C55 | 113.6 (4) | C64—C63—H63A | 109.9 |
C71—N7—Ce2 | 111.6 (3) | N8—C63—H63B | 109.9 |
C55—N7—Ce2 | 114.9 (3) | C64—C63—H63B | 109.9 |
C71—N7—H7 | 105.2 | H63A—C63—H63B | 108.3 |
C55—N7—H7 | 105.2 | C69—C64—C65 | 120.6 (5) |
Ce2—N7—H7 | 105.2 | C69—C64—C63 | 121.6 (5) |
C63—N8—C72 | 112.2 (4) | C65—C64—C63 | 117.7 (5) |
C63—N8—Ce2 | 115.2 (3) | O15—C65—C64 | 122.2 (5) |
C72—N8—Ce2 | 111.9 (3) | O15—C65—C66 | 119.8 (5) |
C63—N8—H8 | 105.6 | C64—C65—C66 | 118.0 (5) |
C72—N8—H8 | 105.6 | C67—C66—O16 | 124.7 (5) |
Ce2—N8—H8 | 105.6 | C67—C66—C65 | 120.4 (5) |
C73—N9—C89 | 113.1 (4) | O16—C66—C65 | 114.9 (5) |
C73—N9—Ce3 | 115.9 (3) | C66—C67—C68 | 120.0 (6) |
C89—N9—Ce3 | 112.3 (3) | C66—C67—H67 | 120.0 |
C73—N9—H9 | 104.7 | C68—C67—H67 | 120.0 |
C89—N9—H9 | 104.7 | C69—C68—C67 | 121.1 (6) |
Ce3—N9—H9 | 104.7 | C69—C68—H68 | 119.5 |
C81—N10—C90 | 112.3 (4) | C67—C68—H68 | 119.5 |
C81—N10—Ce3 | 117.9 (3) | C68—C69—C64 | 119.8 (6) |
C90—N10—Ce3 | 111.9 (3) | C68—C69—H69 | 120.1 |
C81—N10—H10 | 104.4 | C64—C69—H69 | 120.1 |
C90—N10—H10 | 104.4 | O16—C70—H70A | 109.5 |
Ce3—N10—H10 | 104.4 | O16—C70—H70B | 109.5 |
C107—N11—C91 | 113.4 (4) | H70A—C70—H70B | 109.5 |
C107—N11—Ce3 | 113.3 (3) | O16—C70—H70C | 109.5 |
C91—N11—Ce3 | 116.3 (3) | H70A—C70—H70C | 109.5 |
C107—N11—H11 | 104.1 | H70B—C70—H70C | 109.5 |
C91—N11—H11 | 104.1 | N7—C71—C72 | 108.4 (4) |
Ce3—N11—H11 | 104.1 | N7—C71—H71A | 110.0 |
C108—N12—C99 | 112.6 (4) | C72—C71—H71A | 110.0 |
C108—N12—Ce3 | 113.2 (3) | N7—C71—H71B | 110.0 |
C99—N12—Ce3 | 116.1 (3) | C72—C71—H71B | 110.0 |
C108—N12—H12 | 104.5 | H71A—C71—H71B | 108.4 |
C99—N12—H12 | 104.5 | N8—C72—C71 | 109.3 (4) |
Ce3—N12—H12 | 104.5 | N8—C72—H72A | 109.8 |
C3—O1—Ce1 | 133.4 (3) | C71—C72—H72A | 109.8 |
C4—O2—C8 | 118.6 (5) | N8—C72—H72B | 109.8 |
C11—O3—Ce1 | 132.9 (4) | C71—C72—H72B | 109.8 |
C12—O4—C16 | 119.0 (6) | H72A—C72—H72B | 108.3 |
C21—O5—Ce1 | 131.2 (3) | N9—C73—C74 | 111.1 (5) |
C22—O6—C26 | 117.3 (5) | N9—C73—H73A | 109.4 |
C29—O7—Ce1 | 136.9 (3) | C74—C73—H73A | 109.4 |
C30—O8—C34 | 117.1 (6) | N9—C73—H73B | 109.4 |
C39—O9—Ce2 | 130.0 (3) | C74—C73—H73B | 109.4 |
C40—O10—C44 | 118.0 (5) | H73A—C73—H73B | 108.0 |
C47—O11—Ce2 | 132.6 (3) | C79—C74—C75 | 119.3 (7) |
C48—O12—C52 | 118.6 (4) | C79—C74—C73 | 123.2 (6) |
C57—O13—Ce2 | 129.8 (3) | C75—C74—C73 | 117.5 (5) |
C58—O14—C62 | 117.5 (5) | O17—C75—C76 | 119.8 (6) |
C65—O15—Ce2 | 135.3 (3) | O17—C75—C74 | 120.8 (6) |
C66—O16—C70 | 117.0 (5) | C76—C75—C74 | 119.4 (6) |
C75—O17—Ce3 | 132.2 (3) | O18—C76—C77 | 125.3 (7) |
C76—O18—C80 | 119.0 (5) | O18—C76—C75 | 114.3 (6) |
C83—O19—Ce3 | 131.9 (3) | C77—C76—C75 | 120.4 (6) |
C84—O20—C88 | 118.9 (6) | C78—C77—C76 | 119.3 (7) |
C93—O21—Ce3 | 130.8 (3) | C78—C77—H77 | 120.3 |
C94—O22—C98 | 117.6 (6) | C76—C77—H77 | 120.3 |
C101—O23—Ce3 | 130.3 (3) | C79—C78—C77 | 121.9 (7) |
C102—O24—C06B | 120.5 (10) | C79—C78—H78 | 119.1 |
C102—O24—C06A | 116.7 (7) | C77—C78—H78 | 119.1 |
C06B—O24—C06A | 34.6 (9) | C78—C79—C74 | 119.7 (7) |
N1—C1—C2 | 111.9 (5) | C78—C79—H79 | 120.2 |
N1—C1—H1A | 109.2 | C74—C79—H79 | 120.2 |
C2—C1—H1A | 109.2 | O18—C80—H80A | 109.5 |
N1—C1—H1B | 109.2 | O18—C80—H80B | 109.5 |
C2—C1—H1B | 109.2 | H80A—C80—H80B | 109.5 |
H1A—C1—H1B | 107.9 | O18—C80—H80C | 109.5 |
C3—C2—C7 | 120.9 (6) | H80A—C80—H80C | 109.5 |
C3—C2—C1 | 118.1 (5) | H80B—C80—H80C | 109.5 |
C7—C2—C1 | 121.0 (6) | N10—C81—C82 | 112.0 (5) |
O1—C3—C2 | 121.8 (5) | N10—C81—H81A | 109.2 |
O1—C3—C4 | 118.6 (5) | C82—C81—H81A | 109.2 |
C2—C3—C4 | 119.6 (6) | N10—C81—H81B | 109.2 |
O2—C4—C5 | 125.5 (6) | C82—C81—H81B | 109.2 |
O2—C4—C3 | 115.7 (5) | H81A—C81—H81B | 107.9 |
C5—C4—C3 | 118.8 (7) | C83—C82—C87 | 120.8 (6) |
C6—C5—C4 | 120.4 (7) | C83—C82—C81 | 117.9 (6) |
C6—C5—H5A | 119.8 | C87—C82—C81 | 121.3 (6) |
C4—C5—H5A | 119.8 | O19—C83—C82 | 121.5 (6) |
C5—C6—C7 | 121.0 (7) | O19—C83—C84 | 119.9 (6) |
C5—C6—H6A | 119.5 | C82—C83—C84 | 118.6 (7) |
C7—C6—H6A | 119.5 | O20—C84—C85 | 125.0 (6) |
C6—C7—C2 | 119.3 (7) | O20—C84—C83 | 114.9 (6) |
C6—C7—H7A | 120.4 | C85—C84—C83 | 120.1 (7) |
C2—C7—H7A | 120.4 | C86—C85—C84 | 119.0 (7) |
O2—C8—H8A | 109.5 | C86—C85—H85 | 120.5 |
O2—C8—H8B | 109.5 | C84—C85—H85 | 120.5 |
H8A—C8—H8B | 109.5 | C87—C86—C85 | 122.4 (8) |
O2—C8—H8C | 109.5 | C87—C86—H86 | 118.8 |
H8A—C8—H8C | 109.5 | C85—C86—H86 | 118.8 |
H8B—C8—H8C | 109.5 | C86—C87—C82 | 119.1 (8) |
N2—C9—C10 | 110.5 (4) | C86—C87—H87 | 120.4 |
N2—C9—H9A | 109.5 | C82—C87—H87 | 120.4 |
C10—C9—H9A | 109.5 | O20—C88—H88A | 109.5 |
N2—C9—H9B | 109.5 | O20—C88—H88B | 109.5 |
C10—C9—H9B | 109.5 | H88A—C88—H88B | 109.5 |
H9A—C9—H9B | 108.1 | O20—C88—H88C | 109.5 |
C15—C10—C11 | 121.0 (6) | H88A—C88—H88C | 109.5 |
C15—C10—C9 | 121.6 (6) | H88B—C88—H88C | 109.5 |
C11—C10—C9 | 117.3 (5) | C90—C89—N9 | 109.3 (5) |
O3—C11—C10 | 121.1 (5) | C90—C89—H89A | 109.8 |
O3—C11—C12 | 121.1 (5) | N9—C89—H89A | 109.8 |
C10—C11—C12 | 117.7 (6) | C90—C89—H89B | 109.8 |
C13—C12—O4 | 124.4 (6) | N9—C89—H89B | 109.8 |
C13—C12—C11 | 121.3 (6) | H89A—C89—H89B | 108.3 |
O4—C12—C11 | 114.3 (6) | N10—C90—C89 | 110.3 (4) |
C12—C13—C14 | 119.0 (6) | N10—C90—H90A | 109.6 |
C12—C13—H13 | 120.5 | C89—C90—H90A | 109.6 |
C14—C13—H13 | 120.5 | N10—C90—H90B | 109.6 |
C15—C14—C13 | 121.3 (7) | C89—C90—H90B | 109.6 |
C15—C14—H14 | 119.3 | H90A—C90—H90B | 108.1 |
C13—C14—H14 | 119.3 | N11—C91—C92 | 111.9 (4) |
C14—C15—C10 | 119.6 (7) | N11—C91—H91A | 109.2 |
C14—C15—H15 | 120.2 | C92—C91—H91A | 109.2 |
C10—C15—H15 | 120.2 | N11—C91—H91B | 109.2 |
O4—C16—H16A | 109.5 | C92—C91—H91B | 109.2 |
O4—C16—H16B | 109.5 | H91A—C91—H91B | 107.9 |
H16A—C16—H16B | 109.5 | C97—C92—C93 | 120.9 (6) |
O4—C16—H16C | 109.5 | C97—C92—C91 | 121.4 (6) |
H16A—C16—H16C | 109.5 | C93—C92—C91 | 117.7 (6) |
H16B—C16—H16C | 109.5 | O21—C93—C92 | 121.1 (5) |
N1—C17—C18 | 107.5 (5) | O21—C93—C94 | 120.8 (5) |
N1—C17—H17A | 110.2 | C92—C93—C94 | 118.1 (6) |
C18—C17—H17A | 110.2 | C95—C94—O22 | 126.2 (6) |
N1—C17—H17B | 110.2 | C95—C94—C93 | 120.3 (6) |
C18—C17—H17B | 110.2 | O22—C94—C93 | 113.5 (6) |
H17A—C17—H17B | 108.5 | C94—C95—C96 | 120.3 (6) |
N2—C18—C17 | 109.8 (4) | C94—C95—H95 | 119.9 |
N2—C18—H18A | 109.7 | C96—C95—H95 | 119.9 |
C17—C18—H18A | 109.7 | C97—C96—C95 | 120.5 (7) |
N2—C18—H18B | 109.7 | C97—C96—H96 | 119.8 |
C17—C18—H18B | 109.7 | C95—C96—H96 | 119.8 |
H18A—C18—H18B | 108.2 | C96—C97—C92 | 119.9 (7) |
N3—C19—C20 | 112.4 (4) | C96—C97—H97 | 120.0 |
N3—C19—H19A | 109.1 | C92—C97—H97 | 120.0 |
C20—C19—H19A | 109.1 | O22—C98—H98A | 109.5 |
N3—C19—H19B | 109.1 | O22—C98—H98B | 109.5 |
C20—C19—H19B | 109.1 | H98A—C98—H98B | 109.5 |
H19A—C19—H19B | 107.9 | O22—C98—H98C | 109.5 |
C25—C20—C21 | 121.4 (6) | H98A—C98—H98C | 109.5 |
C25—C20—C19 | 121.9 (6) | H98B—C98—H98C | 109.5 |
C21—C20—C19 | 116.7 (5) | C100—C99—N12 | 110.9 (4) |
O5—C21—C20 | 121.0 (5) | C100—C99—H99A | 109.5 |
O5—C21—C22 | 121.1 (5) | N12—C99—H99A | 109.5 |
C20—C21—C22 | 117.9 (6) | C100—C99—H99B | 109.5 |
C23—C22—O6 | 127.0 (6) | N12—C99—H99B | 109.5 |
C23—C22—C21 | 120.1 (6) | H99A—C99—H99B | 108.1 |
O6—C22—C21 | 112.8 (6) | C105—C100—C101 | 119.5 (7) |
C22—C23—C24 | 120.9 (6) | C105—C100—C99 | 122.7 (6) |
C22—C23—H23 | 119.6 | C101—C100—C99 | 117.7 (5) |
C24—C23—H23 | 119.6 | O23—C101—C102 | 119.9 (6) |
C23—C24—C25 | 120.6 (7) | O23—C101—C100 | 121.4 (6) |
C23—C24—H24 | 119.7 | C102—C101—C100 | 118.6 (6) |
C25—C24—H24 | 119.7 | O24—C102—C103 | 124.8 (7) |
C20—C25—C24 | 119.1 (6) | O24—C102—C101 | 114.6 (6) |
C20—C25—H25 | 120.5 | C103—C102—C101 | 120.6 (7) |
C24—C25—H25 | 120.5 | C104—C103—C102 | 119.3 (7) |
O6—C26—H26A | 109.5 | C104—C103—H103 | 120.3 |
O6—C26—H26B | 109.5 | C102—C103—H103 | 120.3 |
H26A—C26—H26B | 109.5 | C105—C104—C103 | 120.6 (7) |
O6—C26—H26C | 109.5 | C105—C104—H104 | 119.7 |
H26A—C26—H26C | 109.5 | C103—C104—H104 | 119.7 |
H26B—C26—H26C | 109.5 | C104—C105—C100 | 121.3 (7) |
N4—C27—C28 | 111.8 (5) | C104—C105—H105 | 119.3 |
N4—C27—H27A | 109.3 | C100—C105—H105 | 119.3 |
C28—C27—H27A | 109.3 | O24—C06A—H06A | 109.5 |
N4—C27—H27B | 109.3 | O24—C06A—H06B | 109.5 |
C28—C27—H27B | 109.3 | H06A—C06A—H06B | 109.5 |
H27A—C27—H27B | 107.9 | O24—C06A—H06C | 109.5 |
C33—C28—C29 | 118.9 (6) | H06A—C06A—H06C | 109.5 |
C33—C28—C27 | 121.9 (6) | H06B—C06A—H06C | 109.5 |
C29—C28—C27 | 119.2 (6) | O24—C06B—H06D | 109.5 |
O7—C29—C30 | 120.9 (6) | O24—C06B—H06E | 109.5 |
O7—C29—C28 | 120.6 (6) | H06D—C06B—H06E | 109.5 |
C30—C29—C28 | 118.4 (6) | O24—C06B—H06F | 109.5 |
C31—C30—O8 | 125.5 (7) | H06D—C06B—H06F | 109.5 |
C31—C30—C29 | 121.1 (7) | H06E—C06B—H06F | 109.5 |
O8—C30—C29 | 113.4 (6) | N11—C107—C108 | 108.8 (4) |
C32—C31—C30 | 120.0 (7) | N11—C107—H10D | 109.9 |
C32—C31—H31 | 120.0 | C108—C107—H10D | 109.9 |
C30—C31—H31 | 120.0 | N11—C107—H10E | 109.9 |
C33—C32—C31 | 120.3 (7) | C108—C107—H10E | 109.9 |
C33—C32—H32 | 119.8 | H10D—C107—H10E | 108.3 |
C31—C32—H32 | 119.8 | N12—C108—C107 | 108.3 (5) |
C32—C33—C28 | 121.1 (7) | N12—C108—H10F | 110.0 |
C32—C33—H33 | 119.5 | C107—C108—H10F | 110.0 |
C28—C33—H33 | 119.5 | N12—C108—H10G | 110.0 |
O8—C34—H34A | 109.5 | C107—C108—H10G | 110.0 |
O8—C34—H34B | 109.5 | H10F—C108—H10G | 108.4 |
| | | |
O7—Ce1—N1—C1 | 74.9 (4) | C18—N2—C9—C10 | −160.8 (5) |
O1—Ce1—N1—C1 | −16.9 (4) | Ce1—N2—C9—C10 | 66.1 (6) |
O3—Ce1—N1—C1 | 167.3 (4) | N2—C9—C10—C15 | 117.9 (6) |
O5—Ce1—N1—C1 | −121.1 (4) | N2—C9—C10—C11 | −59.0 (7) |
N2—Ce1—N1—C1 | 149.7 (5) | Ce1—O3—C11—C10 | 62.2 (7) |
N3—Ce1—N1—C1 | −70.0 (5) | Ce1—O3—C11—C12 | −115.8 (5) |
N4—Ce1—N1—C1 | 28.4 (5) | C15—C10—C11—O3 | −179.7 (6) |
O7—Ce1—N1—C17 | −55.6 (4) | C9—C10—C11—O3 | −2.8 (8) |
O1—Ce1—N1—C17 | −147.4 (4) | C15—C10—C11—C12 | −1.6 (8) |
O3—Ce1—N1—C17 | 36.8 (5) | C9—C10—C11—C12 | 175.3 (5) |
O5—Ce1—N1—C17 | 108.4 (4) | C16—O4—C12—C13 | −11.0 (9) |
N2—Ce1—N1—C17 | 19.2 (4) | C16—O4—C12—C11 | 170.2 (5) |
N3—Ce1—N1—C17 | 159.5 (4) | O3—C11—C12—C13 | −180.0 (6) |
N4—Ce1—N1—C17 | −102.1 (4) | C10—C11—C12—C13 | 1.9 (9) |
O7—Ce1—N2—C9 | −123.1 (4) | O3—C11—C12—O4 | −1.1 (8) |
O1—Ce1—N2—C9 | 163.4 (3) | C10—C11—C12—O4 | −179.2 (5) |
O3—Ce1—N2—C9 | −22.0 (4) | O4—C12—C13—C14 | 179.2 (6) |
O5—Ce1—N2—C9 | 71.4 (4) | C11—C12—C13—C14 | −2.0 (10) |
N3—Ce1—N2—C9 | 26.3 (5) | C12—C13—C14—C15 | 1.8 (11) |
N1—Ce1—N2—C9 | 145.2 (4) | C13—C14—C15—C10 | −1.5 (10) |
N4—Ce1—N2—C9 | −73.2 (4) | C11—C10—C15—C14 | 1.4 (9) |
O7—Ce1—N2—C18 | 105.2 (4) | C9—C10—C15—C14 | −175.4 (6) |
O1—Ce1—N2—C18 | 31.7 (5) | C1—N1—C17—C18 | 177.2 (5) |
O3—Ce1—N2—C18 | −153.7 (4) | Ce1—N1—C17—C18 | −48.6 (6) |
O5—Ce1—N2—C18 | −60.3 (4) | C9—N2—C18—C17 | −178.6 (5) |
N3—Ce1—N2—C18 | −105.3 (4) | Ce1—N2—C18—C17 | −44.6 (6) |
N1—Ce1—N2—C18 | 13.5 (4) | N1—C17—C18—N2 | 61.7 (7) |
N4—Ce1—N2—C18 | 155.1 (4) | C35—N3—C19—C20 | −163.7 (5) |
O7—Ce1—N3—C19 | 165.2 (3) | Ce1—N3—C19—C20 | 63.9 (5) |
O1—Ce1—N3—C19 | −121.1 (4) | N3—C19—C20—C25 | 116.1 (6) |
O3—Ce1—N3—C19 | 74.8 (4) | N3—C19—C20—C21 | −60.1 (6) |
O5—Ce1—N3—C19 | −18.2 (3) | Ce1—O5—C21—C20 | 63.6 (7) |
N2—Ce1—N3—C19 | 29.0 (5) | Ce1—O5—C21—C22 | −114.5 (5) |
N1—Ce1—N3—C19 | −69.1 (4) | C25—C20—C21—O5 | −178.6 (5) |
N4—Ce1—N3—C19 | 149.7 (4) | C19—C20—C21—O5 | −2.3 (7) |
O7—Ce1—N3—C35 | 33.0 (4) | C25—C20—C21—C22 | −0.5 (8) |
O1—Ce1—N3—C35 | 106.7 (4) | C19—C20—C21—C22 | 175.8 (4) |
O3—Ce1—N3—C35 | −57.4 (3) | C26—O6—C22—C23 | −11.0 (8) |
O5—Ce1—N3—C35 | −150.4 (4) | C26—O6—C22—C21 | 170.6 (4) |
N2—Ce1—N3—C35 | −103.2 (4) | O5—C21—C22—C23 | 179.9 (5) |
N1—Ce1—N3—C35 | 158.7 (3) | C20—C21—C22—C23 | 1.8 (8) |
N4—Ce1—N3—C35 | 17.5 (3) | O5—C21—C22—O6 | −1.6 (7) |
O7—Ce1—N4—C36 | −154.6 (4) | C20—C21—C22—O6 | −179.8 (4) |
O1—Ce1—N4—C36 | −62.0 (4) | O6—C22—C23—C24 | −179.8 (5) |
O3—Ce1—N4—C36 | 103.7 (4) | C21—C22—C23—C24 | −1.6 (9) |
O5—Ce1—N4—C36 | 30.7 (4) | C22—C23—C24—C25 | 0.1 (9) |
N2—Ce1—N4—C36 | 154.4 (3) | C21—C20—C25—C24 | −1.0 (8) |
N3—Ce1—N4—C36 | 13.9 (3) | C19—C20—C25—C24 | −177.0 (5) |
N1—Ce1—N4—C36 | −104.7 (4) | C23—C24—C25—C20 | 1.2 (9) |
O7—Ce1—N4—C27 | −21.8 (4) | C36—N4—C27—C28 | −164.1 (5) |
O1—Ce1—N4—C27 | 70.8 (4) | Ce1—N4—C27—C28 | 62.3 (5) |
O3—Ce1—N4—C27 | −123.5 (4) | N4—C27—C28—C33 | 124.8 (6) |
O5—Ce1—N4—C27 | 163.6 (4) | N4—C27—C28—C29 | −55.0 (7) |
N2—Ce1—N4—C27 | −72.8 (4) | Ce1—O7—C29—C30 | −119.9 (6) |
N3—Ce1—N4—C27 | 146.8 (4) | Ce1—O7—C29—C28 | 58.9 (7) |
N1—Ce1—N4—C27 | 28.1 (5) | C33—C28—C29—O7 | 178.6 (5) |
O9—Ce2—N5—C53 | 151.8 (3) | C27—C28—C29—O7 | −1.6 (8) |
O11—Ce2—N5—C53 | −29.7 (4) | C33—C28—C29—C30 | −2.6 (8) |
O13—Ce2—N5—C53 | −101.8 (3) | C27—C28—C29—C30 | 177.2 (5) |
O15—Ce2—N5—C53 | 56.4 (3) | C34—O8—C30—C31 | −11.1 (9) |
N7—Ce2—N5—C53 | −154.7 (3) | C34—O8—C30—C29 | 169.7 (6) |
N8—Ce2—N5—C53 | 105.5 (3) | O7—C29—C30—C31 | −177.5 (5) |
N6—Ce2—N5—C53 | −17.1 (3) | C28—C29—C30—C31 | 3.7 (9) |
O9—Ce2—N5—C37 | 19.1 (3) | O7—C29—C30—O8 | 1.7 (8) |
O11—Ce2—N5—C37 | −162.5 (3) | C28—C29—C30—O8 | −177.1 (5) |
O13—Ce2—N5—C37 | 125.5 (3) | O8—C30—C31—C32 | 178.0 (6) |
O15—Ce2—N5—C37 | −76.3 (3) | C29—C30—C31—C32 | −2.8 (10) |
N7—Ce2—N5—C37 | 72.6 (4) | C30—C31—C32—C33 | 0.9 (11) |
N8—Ce2—N5—C37 | −27.2 (4) | C31—C32—C33—C28 | 0.1 (11) |
N6—Ce2—N5—C37 | −149.8 (4) | C29—C28—C33—C32 | 0.8 (9) |
O9—Ce2—N6—C54 | −31.1 (4) | C27—C28—C33—C32 | −179.1 (6) |
O11—Ce2—N6—C54 | 156.3 (3) | C19—N3—C35—C36 | 178.2 (5) |
O13—Ce2—N6—C54 | 61.6 (3) | Ce1—N3—C35—C36 | −48.1 (6) |
O15—Ce2—N6—C54 | −104.8 (3) | C27—N4—C36—C35 | −179.1 (5) |
N7—Ce2—N6—C54 | 107.2 (4) | Ce1—N4—C36—C35 | −43.4 (6) |
N5—Ce2—N6—C54 | −15.0 (3) | N3—C35—C36—N4 | 61.2 (7) |
N8—Ce2—N6—C54 | −152.5 (3) | C53—N5—C37—C38 | 164.9 (5) |
O9—Ce2—N6—C45 | −162.1 (3) | Ce2—N5—C37—C38 | −63.7 (5) |
O11—Ce2—N6—C45 | 25.3 (3) | N5—C37—C38—C39 | 60.1 (7) |
O13—Ce2—N6—C45 | −69.4 (4) | N5—C37—C38—C43 | −117.5 (6) |
O15—Ce2—N6—C45 | 124.2 (4) | Ce2—O9—C39—C38 | −64.4 (6) |
N7—Ce2—N6—C45 | −23.8 (5) | Ce2—O9—C39—C40 | 114.2 (5) |
N5—Ce2—N6—C45 | −146.0 (4) | C43—C38—C39—O9 | −179.8 (5) |
N8—Ce2—N6—C45 | 76.4 (4) | C37—C38—C39—O9 | 2.7 (8) |
O9—Ce2—N7—C71 | −103.9 (3) | C43—C38—C39—C40 | 1.7 (8) |
O11—Ce2—N7—C71 | 56.2 (3) | C37—C38—C39—C40 | −175.9 (5) |
O13—Ce2—N7—C71 | 150.2 (4) | C44—O10—C40—C41 | 13.2 (8) |
O15—Ce2—N7—C71 | −27.4 (4) | C44—O10—C40—C39 | −166.3 (4) |
N5—Ce2—N7—C71 | −157.0 (3) | O9—C39—C40—C41 | −179.8 (5) |
N8—Ce2—N7—C71 | −19.4 (3) | C38—C39—C40—C41 | −1.2 (8) |
N6—Ce2—N7—C71 | 103.3 (4) | O9—C39—C40—O10 | −0.3 (7) |
O9—Ce2—N7—C55 | 124.9 (4) | C38—C39—C40—O10 | 178.3 (5) |
O11—Ce2—N7—C55 | −74.9 (4) | O10—C40—C41—C42 | −179.4 (5) |
O13—Ce2—N7—C55 | 19.1 (3) | C39—C40—C41—C42 | 0.0 (9) |
O15—Ce2—N7—C55 | −158.6 (3) | C40—C41—C42—C43 | 0.8 (10) |
N5—Ce2—N7—C55 | 71.9 (4) | C41—C42—C43—C38 | −0.3 (9) |
N8—Ce2—N7—C55 | −150.6 (4) | C39—C38—C43—C42 | −0.9 (9) |
N6—Ce2—N7—C55 | −27.9 (5) | C37—C38—C43—C42 | 176.6 (5) |
O9—Ce2—N8—C63 | −66.0 (3) | C54—N6—C45—C46 | 162.5 (4) |
O11—Ce2—N8—C63 | 129.9 (4) | Ce2—N6—C45—C46 | −67.7 (5) |
O13—Ce2—N8—C63 | −158.8 (3) | N6—C45—C46—C51 | −118.5 (6) |
O15—Ce2—N8—C63 | 31.0 (3) | N6—C45—C46—C47 | 57.5 (7) |
N7—Ce2—N8—C63 | −143.4 (4) | Ce2—O11—C47—C48 | 117.4 (5) |
N5—Ce2—N8—C63 | −21.2 (4) | Ce2—O11—C47—C46 | −60.9 (7) |
N6—Ce2—N8—C63 | 78.9 (4) | C51—C46—C47—O11 | −178.4 (5) |
O9—Ce2—N8—C72 | 63.7 (3) | C45—C46—C47—O11 | 5.5 (8) |
O11—Ce2—N8—C72 | −100.5 (3) | C51—C46—C47—C48 | 3.3 (8) |
O13—Ce2—N8—C72 | −29.1 (4) | C45—C46—C47—C48 | −172.8 (5) |
O15—Ce2—N8—C72 | 160.6 (4) | C52—O12—C48—C49 | 14.1 (8) |
N7—Ce2—N8—C72 | −13.8 (3) | C52—O12—C48—C47 | −165.8 (5) |
N5—Ce2—N8—C72 | 108.5 (3) | O11—C47—C48—O12 | −1.4 (7) |
N6—Ce2—N8—C72 | −151.4 (3) | C46—C47—C48—O12 | 176.9 (5) |
O17—Ce3—N9—C73 | −20.3 (4) | O11—C47—C48—C49 | 178.7 (5) |
O19—Ce3—N9—C73 | 164.3 (4) | C46—C47—C48—C49 | −3.0 (8) |
O21—Ce3—N9—C73 | −123.3 (4) | O12—C48—C49—C50 | −177.8 (5) |
O23—Ce3—N9—C73 | 71.1 (4) | C47—C48—C49—C50 | 2.1 (9) |
N10—Ce3—N9—C73 | 146.2 (4) | C48—C49—C50—C51 | −1.5 (9) |
N11—Ce3—N9—C73 | −72.0 (4) | C49—C50—C51—C46 | 2.0 (10) |
N12—Ce3—N9—C73 | 27.3 (5) | C47—C46—C51—C50 | −2.9 (9) |
O17—Ce3—N9—C89 | −152.5 (4) | C45—C46—C51—C50 | 173.1 (6) |
O19—Ce3—N9—C89 | 32.2 (4) | C37—N5—C53—C54 | −179.0 (5) |
O21—Ce3—N9—C89 | 104.6 (4) | Ce2—N5—C53—C54 | 47.3 (5) |
O23—Ce3—N9—C89 | −61.1 (3) | C45—N6—C54—C53 | 177.4 (4) |
N10—Ce3—N9—C89 | 14.1 (3) | Ce2—N6—C54—C53 | 45.7 (5) |
N11—Ce3—N9—C89 | 155.8 (3) | N5—C53—C54—N6 | −64.0 (6) |
N12—Ce3—N9—C89 | −104.8 (4) | C71—N7—C55—C56 | 164.9 (4) |
O17—Ce3—N10—C81 | 168.6 (3) | Ce2—N7—C55—C56 | −65.0 (5) |
O19—Ce3—N10—C81 | −17.1 (4) | N7—C55—C56—C61 | −113.6 (6) |
O21—Ce3—N10—C81 | 76.1 (4) | N7—C55—C56—C57 | 62.0 (6) |
O23—Ce3—N10—C81 | −122.2 (4) | Ce2—O13—C57—C56 | −63.1 (6) |
N11—Ce3—N10—C81 | 28.4 (5) | Ce2—O13—C57—C58 | 114.7 (5) |
N12—Ce3—N10—C81 | −69.0 (4) | C61—C56—C57—O13 | 177.3 (5) |
N9—Ce3—N10—C81 | 149.9 (4) | C55—C56—C57—O13 | 1.5 (8) |
O17—Ce3—N10—C90 | 36.2 (4) | C61—C56—C57—C58 | −0.4 (8) |
O19—Ce3—N10—C90 | −149.4 (4) | C55—C56—C57—C58 | −176.2 (5) |
O21—Ce3—N10—C90 | −56.3 (3) | C62—O14—C58—C59 | 12.6 (8) |
O23—Ce3—N10—C90 | 105.4 (3) | C62—O14—C58—C57 | −166.6 (5) |
N11—Ce3—N10—C90 | −104.0 (4) | O13—C57—C58—C59 | −178.1 (5) |
N12—Ce3—N10—C90 | 158.6 (3) | C56—C57—C58—C59 | −0.3 (8) |
N9—Ce3—N10—C90 | 17.5 (3) | O13—C57—C58—O14 | 1.2 (7) |
O17—Ce3—N11—C107 | 106.3 (4) | C56—C57—C58—O14 | 178.9 (5) |
O19—Ce3—N11—C107 | −58.0 (4) | O14—C58—C59—C60 | −179.1 (5) |
O21—Ce3—N11—C107 | −151.4 (4) | C57—C58—C59—C60 | 0.0 (8) |
O23—Ce3—N11—C107 | 36.2 (4) | C58—C59—C60—C61 | 1.0 (9) |
N10—Ce3—N11—C107 | −101.2 (4) | C59—C60—C61—C56 | −1.8 (9) |
N12—Ce3—N11—C107 | 16.6 (3) | C57—C56—C61—C60 | 1.5 (8) |
N9—Ce3—N11—C107 | 157.4 (3) | C55—C56—C61—C60 | 177.1 (5) |
O17—Ce3—N11—C91 | −119.8 (4) | C72—N8—C63—C64 | 159.2 (5) |
O19—Ce3—N11—C91 | 75.9 (3) | Ce2—N8—C63—C64 | −71.3 (5) |
O21—Ce3—N11—C91 | −17.6 (3) | N8—C63—C64—C69 | −120.5 (6) |
O23—Ce3—N11—C91 | 170.1 (3) | N8—C63—C64—C65 | 55.6 (7) |
N10—Ce3—N11—C91 | 32.7 (5) | Ce2—O15—C65—C64 | −57.6 (7) |
N12—Ce3—N11—C91 | 150.5 (4) | Ce2—O15—C65—C66 | 122.6 (5) |
N9—Ce3—N11—C91 | −68.7 (4) | C69—C64—C65—O15 | −176.9 (5) |
O17—Ce3—N12—C108 | −58.4 (4) | C63—C64—C65—O15 | 7.0 (8) |
O19—Ce3—N12—C108 | 106.0 (4) | C69—C64—C65—C66 | 2.9 (8) |
O21—Ce3—N12—C108 | 33.5 (4) | C63—C64—C65—C66 | −173.3 (5) |
O23—Ce3—N12—C108 | −149.2 (4) | C70—O16—C66—C67 | 9.9 (8) |
N10—Ce3—N12—C108 | 157.6 (3) | C70—O16—C66—C65 | −169.3 (5) |
N11—Ce3—N12—C108 | 16.7 (3) | O15—C65—C66—C67 | 177.2 (5) |
N9—Ce3—N12—C108 | −103.5 (4) | C64—C65—C66—C67 | −2.6 (9) |
O17—Ce3—N12—C99 | 74.1 (4) | O15—C65—C66—O16 | −3.6 (8) |
O19—Ce3—N12—C99 | −121.5 (4) | C64—C65—C66—O16 | 176.7 (5) |
O21—Ce3—N12—C99 | 165.9 (3) | O16—C66—C67—C68 | −178.6 (5) |
O23—Ce3—N12—C99 | −16.7 (4) | C65—C66—C67—C68 | 0.6 (9) |
N10—Ce3—N12—C99 | −70.0 (4) | C66—C67—C68—C69 | 1.2 (10) |
N11—Ce3—N12—C99 | 149.1 (4) | C67—C68—C69—C64 | −1.0 (10) |
N9—Ce3—N12—C99 | 28.9 (5) | C65—C64—C69—C68 | −1.2 (9) |
O7—Ce1—O1—C3 | −128.4 (5) | C63—C64—C69—C68 | 174.8 (5) |
O3—Ce1—O1—C3 | 130.0 (5) | C55—N7—C71—C72 | −178.0 (4) |
O5—Ce1—O1—C3 | 24.7 (5) | Ce2—N7—C71—C72 | 50.2 (5) |
N2—Ce1—O1—C3 | −61.1 (5) | C63—N8—C72—C71 | 176.2 (5) |
N3—Ce1—O1—C3 | 94.3 (5) | Ce2—N8—C72—C71 | 44.9 (5) |
N1—Ce1—O1—C3 | −43.6 (5) | N7—C71—C72—N8 | −64.4 (6) |
N4—Ce1—O1—C3 | 160.7 (5) | C89—N9—C73—C74 | −163.1 (5) |
O7—Ce1—O3—C11 | 30.6 (5) | Ce3—N9—C73—C74 | 65.2 (6) |
O1—Ce1—O3—C11 | 131.0 (5) | N9—C73—C74—C79 | 119.0 (6) |
O5—Ce1—O3—C11 | −122.1 (5) | N9—C73—C74—C75 | −59.5 (7) |
N2—Ce1—O3—C11 | −40.8 (5) | Ce3—O17—C75—C76 | −116.5 (5) |
N3—Ce1—O3—C11 | 165.5 (5) | Ce3—O17—C75—C74 | 63.6 (6) |
N1—Ce1—O3—C11 | −57.7 (5) | C79—C74—C75—O17 | 178.7 (5) |
N4—Ce1—O3—C11 | 99.1 (5) | C73—C74—C75—O17 | −2.7 (8) |
O7—Ce1—O5—C21 | 131.0 (4) | C79—C74—C75—C76 | −1.1 (8) |
O1—Ce1—O5—C21 | 27.2 (5) | C73—C74—C75—C76 | 177.4 (5) |
O3—Ce1—O5—C21 | −126.2 (4) | C80—O18—C76—C77 | −4.5 (8) |
N2—Ce1—O5—C21 | 162.0 (5) | C80—O18—C76—C75 | 175.2 (5) |
N3—Ce1—O5—C21 | −43.8 (4) | O17—C75—C76—O18 | 1.3 (8) |
N1—Ce1—O5—C21 | 95.1 (5) | C74—C75—C76—O18 | −178.8 (5) |
N4—Ce1—O5—C21 | −59.8 (5) | O17—C75—C76—C77 | −179.0 (5) |
O1—Ce1—O7—C29 | −121.3 (5) | C74—C75—C76—C77 | 0.9 (9) |
O3—Ce1—O7—C29 | 31.5 (5) | O18—C76—C77—C78 | 179.1 (6) |
O5—Ce1—O7—C29 | 133.2 (5) | C75—C76—C77—C78 | −0.6 (9) |
N2—Ce1—O7—C29 | 101.2 (5) | C76—C77—C78—C79 | 0.5 (11) |
N3—Ce1—O7—C29 | −53.8 (6) | C77—C78—C79—C74 | −0.8 (11) |
N1—Ce1—O7—C29 | 167.3 (5) | C75—C74—C79—C78 | 1.1 (10) |
N4—Ce1—O7—C29 | −38.9 (5) | C73—C74—C79—C78 | −177.4 (6) |
O11—Ce2—O9—C39 | −134.4 (4) | C90—N10—C81—C82 | −167.0 (5) |
O13—Ce2—O9—C39 | −25.4 (4) | Ce3—N10—C81—C82 | 60.7 (6) |
O15—Ce2—O9—C39 | 125.3 (4) | N10—C81—C82—C83 | −56.7 (7) |
N7—Ce2—O9—C39 | −95.1 (4) | N10—C81—C82—C87 | 120.4 (6) |
N5—Ce2—O9—C39 | 43.6 (4) | Ce3—O19—C83—C82 | 63.9 (7) |
N8—Ce2—O9—C39 | −164.1 (4) | Ce3—O19—C83—C84 | −115.9 (5) |
N6—Ce2—O9—C39 | 59.1 (5) | C87—C82—C83—O19 | −179.8 (5) |
O9—Ce2—O11—C47 | −134.0 (4) | C81—C82—C83—O19 | −2.7 (8) |
O13—Ce2—O11—C47 | 114.6 (4) | C87—C82—C83—C84 | 0.0 (9) |
O15—Ce2—O11—C47 | −33.6 (4) | C81—C82—C83—C84 | 177.1 (5) |
N7—Ce2—O11—C47 | −172.2 (5) | C88—O20—C84—C85 | −6.8 (9) |
N5—Ce2—O11—C47 | 48.8 (5) | C88—O20—C84—C83 | 174.3 (5) |
N8—Ce2—O11—C47 | −103.5 (4) | O19—C83—C84—O20 | −0.1 (8) |
N6—Ce2—O11—C47 | 36.6 (4) | C82—C83—C84—O20 | −179.9 (5) |
O9—Ce2—O13—C57 | −27.3 (5) | O19—C83—C84—C85 | −179.1 (5) |
O11—Ce2—O13—C57 | 122.8 (5) | C82—C83—C84—C85 | 1.1 (9) |
O15—Ce2—O13—C57 | −140.0 (4) | O20—C84—C85—C86 | 179.4 (6) |
N7—Ce2—O13—C57 | 42.9 (4) | C83—C84—C85—C86 | −1.7 (10) |
N5—Ce2—O13—C57 | −96.0 (5) | C84—C85—C86—C87 | 1.3 (11) |
N8—Ce2—O13—C57 | 57.6 (5) | C85—C86—C87—C82 | −0.2 (11) |
N6—Ce2—O13—C57 | −165.1 (5) | C83—C82—C87—C86 | −0.4 (10) |
O9—Ce2—O15—C65 | 109.0 (5) | C81—C82—C87—C86 | −177.4 (6) |
O11—Ce2—O15—C65 | −39.7 (5) | C73—N9—C89—C90 | −178.0 (5) |
O13—Ce2—O15—C65 | −136.4 (4) | Ce3—N9—C89—C90 | −44.5 (5) |
N7—Ce2—O15—C65 | 39.3 (6) | C81—N10—C90—C89 | 176.2 (5) |
N5—Ce2—O15—C65 | −178.5 (5) | Ce3—N10—C90—C89 | −48.6 (5) |
N8—Ce2—O15—C65 | 31.6 (5) | N9—C89—C90—N10 | 62.9 (6) |
N6—Ce2—O15—C65 | −110.5 (5) | C107—N11—C91—C92 | −163.7 (5) |
O19—Ce3—O17—C75 | 130.9 (5) | Ce3—N11—C91—C92 | 62.4 (6) |
O21—Ce3—O17—C75 | 26.9 (5) | N11—C91—C92—C97 | 118.9 (6) |
O23—Ce3—O17—C75 | −123.8 (5) | N11—C91—C92—C93 | −59.2 (7) |
N10—Ce3—O17—C75 | −60.4 (5) | Ce3—O21—C93—C92 | 63.9 (7) |
N11—Ce3—O17—C75 | 96.9 (5) | Ce3—O21—C93—C94 | −118.3 (5) |
N12—Ce3—O17—C75 | 163.3 (5) | C97—C92—C93—O21 | 179.5 (5) |
N9—Ce3—O17—C75 | −42.4 (5) | C91—C92—C93—O21 | −2.5 (8) |
O17—Ce3—O19—C83 | 128.0 (5) | C97—C92—C93—C94 | 1.6 (8) |
O21—Ce3—O19—C83 | −126.6 (5) | C91—C92—C93—C94 | 179.6 (5) |
O23—Ce3—O19—C83 | 25.2 (5) | C98—O22—C94—C95 | −5.0 (10) |
N10—Ce3—O19—C83 | −43.8 (5) | C98—O22—C94—C93 | 175.9 (5) |
N11—Ce3—O19—C83 | 160.8 (5) | O21—C93—C94—C95 | −177.8 (5) |
N12—Ce3—O19—C83 | 94.2 (5) | C92—C93—C94—C95 | 0.1 (9) |
N9—Ce3—O19—C83 | −61.2 (5) | O21—C93—C94—O22 | 1.4 (8) |
O17—Ce3—O21—C93 | 26.6 (4) | C92—C93—C94—O22 | 179.3 (5) |
O19—Ce3—O21—C93 | −125.7 (4) | O22—C94—C95—C96 | −179.9 (6) |
O23—Ce3—O21—C93 | 125.2 (4) | C93—C94—C95—C96 | −0.8 (10) |
N10—Ce3—O21—C93 | 162.6 (4) | C94—C95—C96—C97 | −0.1 (10) |
N11—Ce3—O21—C93 | −44.0 (4) | C95—C96—C97—C92 | 1.8 (9) |
N12—Ce3—O21—C93 | −59.9 (5) | C93—C92—C97—C96 | −2.5 (9) |
N9—Ce3—O21—C93 | 95.5 (4) | C91—C92—C97—C96 | 179.5 (5) |
O17—Ce3—O23—C101 | −127.4 (5) | C108—N12—C99—C100 | −164.8 (5) |
O19—Ce3—O23—C101 | 24.7 (5) | Ce3—N12—C99—C100 | 62.4 (5) |
O21—Ce3—O23—C101 | 131.9 (5) | N12—C99—C100—C105 | 120.5 (6) |
N10—Ce3—O23—C101 | 92.8 (5) | N12—C99—C100—C101 | −61.4 (6) |
N11—Ce3—O23—C101 | −63.0 (5) | Ce3—O23—C101—C102 | −117.7 (5) |
N12—Ce3—O23—C101 | −44.4 (5) | Ce3—O23—C101—C100 | 63.0 (7) |
N9—Ce3—O23—C101 | 160.6 (5) | C105—C100—C101—O23 | 178.3 (5) |
C17—N1—C1—C2 | −168.7 (5) | C99—C100—C101—O23 | 0.2 (8) |
Ce1—N1—C1—C2 | 59.8 (6) | C105—C100—C101—C102 | −0.9 (8) |
N1—C1—C2—C3 | −57.2 (7) | C99—C100—C101—C102 | −179.1 (5) |
N1—C1—C2—C7 | 123.8 (6) | C06B—O24—C102—C103 | 23.6 (14) |
Ce1—O1—C3—C2 | 62.1 (7) | C06A—O24—C102—C103 | −15.8 (10) |
Ce1—O1—C3—C4 | −118.7 (5) | C06B—O24—C102—C101 | −155.4 (11) |
C7—C2—C3—O1 | 178.6 (5) | C06A—O24—C102—C101 | 165.2 (7) |
C1—C2—C3—O1 | −0.4 (8) | O23—C101—C102—O24 | 1.2 (8) |
C7—C2—C3—C4 | −0.6 (8) | C100—C101—C102—O24 | −179.5 (5) |
C1—C2—C3—C4 | −179.6 (5) | O23—C101—C102—C103 | −177.8 (5) |
C8—O2—C4—C5 | −4.6 (9) | C100—C101—C102—C103 | 1.5 (9) |
C8—O2—C4—C3 | 174.5 (5) | O24—C102—C103—C104 | −179.8 (6) |
O1—C3—C4—O2 | 1.6 (8) | C101—C102—C103—C104 | −0.8 (10) |
C2—C3—C4—O2 | −179.2 (5) | C102—C103—C104—C105 | −0.4 (10) |
O1—C3—C4—C5 | −179.3 (5) | C103—C104—C105—C100 | 1.0 (10) |
C2—C3—C4—C5 | 0.0 (9) | C101—C100—C105—C104 | −0.3 (9) |
O2—C4—C5—C6 | −179.9 (6) | C99—C100—C105—C104 | 177.8 (6) |
C3—C4—C5—C6 | 1.1 (10) | C91—N11—C107—C108 | 177.2 (5) |
C4—C5—C6—C7 | −1.5 (11) | Ce3—N11—C107—C108 | −47.6 (6) |
C5—C6—C7—C2 | 0.9 (12) | C99—N12—C108—C107 | 178.5 (5) |
C3—C2—C7—C6 | 0.2 (10) | Ce3—N12—C108—C107 | −47.3 (5) |
C1—C2—C7—C6 | 179.2 (6) | N11—C107—C108—N12 | 63.2 (7) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C26—H26B···O17i | 0.96 | 2.54 | 3.358 (7) | 143 |
C16—H16B···O19ii | 0.96 | 2.60 | 3.411 (7) | 143 |
C55—H55A···O6ii | 0.97 | 2.69 | 3.634 (6) | 166 |
Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) −x+1, y−1/2, −z+1/2. |