Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804009018/ci6361sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804009018/ci6361Isup2.hkl |
CCDC reference: 239065
Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); 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.
[Mn(C10H10NO)3] | F(000) = 4480 |
Mr = 535.51 | Dx = 1.359 Mg m−3 |
Orthorhombic, Pbcn | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2n 2ab | Cell parameters from 2923 reflections |
a = 19.227 (4) Å | θ = 2.4–17.0° |
b = 14.948 (3) Å | µ = 0.54 mm−1 |
c = 36.427 (7) Å | T = 293 K |
V = 10469 (4) Å3 | Block, brown |
Z = 16 | 0.23 × 0.18 × 0.16 mm |
Bruker SMART CCD area-detector diffractometer | 9247 independent reflections |
Radiation source: fine-focus sealed tube | 3755 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.157 |
φ and ω scans | θmax = 25.0°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −22→22 |
Tmin = 0.886, Tmax = 0.918 | k = −16→17 |
51009 measured reflections | l = −36→43 |
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)] = 0.069 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.184 | H-atom parameters constrained |
S = 0.90 | w = 1/[σ2(Fo2) + (0.0777P)2] where P = (Fo2 + 2Fc2)/3 |
9247 reflections | (Δ/σ)max < 0.001 |
667 parameters | Δρmax = 1.18 e Å−3 |
0 restraints | Δρmin = −0.29 e Å−3 |
Experimental. CHN elemental analyses were performed on a Perkin–Elmer elemental analyser. The IR spectra were recorded in the 4000–600 cm-1 region using a Smart OMNI-Sampler spectrophotometer. |
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 | ||
Mn1 | 0.72508 (4) | 0.84544 (6) | 0.09655 (2) | 0.0386 (3) | |
Mn2 | 0.24526 (4) | 0.71903 (6) | 0.14375 (2) | 0.0403 (3) | |
O1 | 0.6381 (2) | 0.8949 (3) | 0.10757 (12) | 0.0574 (12) | |
O2 | 0.8116 (2) | 0.7884 (3) | 0.09044 (12) | 0.0608 (12) | |
O3 | 0.6822 (2) | 0.7316 (3) | 0.10444 (12) | 0.0568 (12) | |
O4 | 0.2417 (2) | 0.8344 (3) | 0.16546 (12) | 0.0607 (12) | |
O5 | 0.2163 (2) | 0.7714 (3) | 0.09852 (11) | 0.0637 (13) | |
O6 | 0.2806 (2) | 0.6788 (3) | 0.18846 (11) | 0.0548 (12) | |
N1 | 0.7632 (3) | 0.9633 (3) | 0.08700 (13) | 0.0518 (14) | |
N2 | 0.6993 (3) | 0.8337 (4) | 0.04570 (14) | 0.0559 (15) | |
N3 | 0.7500 (3) | 0.8518 (3) | 0.14758 (15) | 0.0527 (14) | |
N4 | 0.3386 (3) | 0.7427 (4) | 0.12709 (16) | 0.0598 (16) | |
N5 | 0.1510 (3) | 0.7026 (3) | 0.16208 (15) | 0.0541 (15) | |
N6 | 0.2458 (3) | 0.5986 (4) | 0.12364 (13) | 0.0516 (14) | |
C1 | 0.6811 (4) | 1.0378 (4) | 0.12705 (19) | 0.0559 (18) | |
C2 | 0.6304 (4) | 0.9693 (5) | 0.12642 (18) | 0.0552 (18) | |
C3 | 0.5711 (4) | 0.9819 (5) | 0.1474 (2) | 0.071 (2) | |
H3A | 0.5372 | 0.9375 | 0.1475 | 0.086* | |
C4 | 0.5603 (4) | 1.0572 (6) | 0.1680 (2) | 0.079 (2) | |
H4A | 0.5191 | 1.0642 | 0.1811 | 0.095* | |
C5 | 0.6121 (5) | 1.1239 (5) | 0.1693 (2) | 0.080 (2) | |
H5A | 0.6068 | 1.1737 | 0.1844 | 0.095* | |
C6 | 0.6696 (4) | 1.1145 (5) | 0.14831 (19) | 0.063 (2) | |
H6A | 0.7024 | 1.1602 | 0.1480 | 0.076* | |
C7 | 0.7411 (3) | 1.0338 (5) | 0.10317 (17) | 0.0568 (18) | |
H7A | 0.7656 | 1.0866 | 0.0993 | 0.068* | |
C8 | 0.8231 (4) | 0.9690 (5) | 0.0617 (2) | 0.065 (2) | |
H8A | 0.8594 | 0.9242 | 0.0660 | 0.078* | |
C9 | 0.8488 (4) | 1.0556 (5) | 0.04519 (19) | 0.078 (2) | |
H9A | 0.8251 | 1.1103 | 0.0521 | 0.094* | |
H9B | 0.8984 | 1.0618 | 0.0410 | 0.094* | |
C10 | 0.8096 (4) | 0.9894 (6) | 0.0219 (2) | 0.092 (3) | |
H10A | 0.7624 | 1.0045 | 0.0148 | 0.111* | |
H10B | 0.8357 | 0.9560 | 0.0037 | 0.111* | |
C11 | 0.7959 (3) | 0.7352 (5) | 0.02826 (19) | 0.0553 (18) | |
C12 | 0.8305 (3) | 0.7383 (4) | 0.06253 (19) | 0.0506 (18) | |
C13 | 0.8916 (4) | 0.6855 (5) | 0.0665 (2) | 0.065 (2) | |
H13A | 0.9157 | 0.6851 | 0.0887 | 0.078* | |
C14 | 0.9148 (4) | 0.6351 (5) | 0.0374 (3) | 0.080 (2) | |
H14A | 0.9545 | 0.6004 | 0.0406 | 0.095* | |
C15 | 0.8825 (4) | 0.6333 (5) | 0.0040 (2) | 0.074 (2) | |
H15A | 0.9002 | 0.5997 | −0.0154 | 0.089* | |
C16 | 0.8233 (4) | 0.6827 (5) | 0.0000 (2) | 0.076 (2) | |
H16A | 0.8002 | 0.6814 | −0.0224 | 0.091* | |
C17 | 0.7336 (3) | 0.7851 (5) | 0.02172 (18) | 0.0580 (19) | |
H17A | 0.7155 | 0.7829 | −0.0019 | 0.070* | |
C18 | 0.6393 (4) | 0.8844 (6) | 0.0320 (2) | 0.078 (2) | |
H18A | 0.6415 | 0.9488 | 0.0369 | 0.094* | |
C19 | 0.5990 (4) | 0.8604 (6) | −0.0015 (2) | 0.096 (3) | |
H19A | 0.6137 | 0.8084 | −0.0154 | 0.115* | |
H19B | 0.5794 | 0.9086 | −0.0160 | 0.115* | |
C20 | 0.5709 (4) | 0.8457 (7) | 0.0365 (3) | 0.113 (3) | |
H20A | 0.5338 | 0.8847 | 0.0448 | 0.136* | |
H20B | 0.5681 | 0.7847 | 0.0454 | 0.136* | |
C21 | 0.6513 (3) | 0.7635 (4) | 0.16695 (19) | 0.0531 (18) | |
C22 | 0.6414 (3) | 0.7221 (4) | 0.13266 (19) | 0.0501 (17) | |
C23 | 0.5849 (4) | 0.6596 (5) | 0.1302 (2) | 0.072 (2) | |
H23A | 0.5781 | 0.6275 | 0.1087 | 0.087* | |
C24 | 0.5413 (4) | 0.6470 (6) | 0.1592 (3) | 0.080 (2) | |
H24A | 0.5038 | 0.6081 | 0.1565 | 0.096* | |
C25 | 0.5509 (4) | 0.6908 (6) | 0.1927 (3) | 0.082 (2) | |
H25A | 0.5205 | 0.6814 | 0.2122 | 0.099* | |
C26 | 0.6065 (4) | 0.7481 (5) | 0.1960 (2) | 0.068 (2) | |
H26A | 0.6142 | 0.7771 | 0.2182 | 0.081* | |
C27 | 0.7121 (4) | 0.8178 (4) | 0.1731 (2) | 0.0612 (19) | |
H27A | 0.7249 | 0.8292 | 0.1973 | 0.073* | |
C28 | 0.8182 (5) | 0.8965 (5) | 0.1576 (2) | 0.082 (3) | |
H28A | 0.8506 | 0.9025 | 0.1370 | 0.099* | |
C29 | 0.8525 (5) | 0.8840 (6) | 0.1936 (3) | 0.104 (3) | |
H29A | 0.8287 | 0.8481 | 0.2119 | 0.124* | |
H29B | 0.9028 | 0.8803 | 0.1942 | 0.124* | |
C30 | 0.8218 (5) | 0.9668 (8) | 0.1832 (3) | 0.133 (4) | |
H30A | 0.7790 | 0.9841 | 0.1954 | 0.159* | |
H30B | 0.8529 | 1.0161 | 0.1777 | 0.159* | |
C31 | 0.3635 (4) | 0.8397 (5) | 0.1789 (2) | 0.0619 (19) | |
C32 | 0.2938 (4) | 0.8605 (4) | 0.1872 (2) | 0.0587 (19) | |
C33 | 0.2798 (4) | 0.9144 (5) | 0.2175 (2) | 0.065 (2) | |
H33A | 0.2341 | 0.9299 | 0.2229 | 0.079* | |
C34 | 0.3329 (5) | 0.9451 (5) | 0.2395 (2) | 0.073 (2) | |
H34A | 0.3223 | 0.9808 | 0.2596 | 0.087* | |
C35 | 0.4011 (4) | 0.9240 (5) | 0.2324 (2) | 0.081 (2) | |
H35A | 0.4364 | 0.9432 | 0.2479 | 0.098* | |
C36 | 0.4160 (4) | 0.8738 (5) | 0.2016 (2) | 0.077 (2) | |
H36A | 0.4622 | 0.8622 | 0.1957 | 0.092* | |
C37 | 0.3810 (4) | 0.7921 (5) | 0.1455 (2) | 0.067 (2) | |
H37A | 0.4261 | 0.7977 | 0.1366 | 0.080* | |
C38 | 0.3585 (4) | 0.7085 (6) | 0.0903 (2) | 0.077 (2) | |
H38A | 0.3215 | 0.7130 | 0.0719 | 0.093* | |
C39 | 0.4304 (4) | 0.7166 (6) | 0.0747 (2) | 0.091 (3) | |
H39A | 0.4347 | 0.7283 | 0.0486 | 0.109* | |
H39B | 0.4660 | 0.7437 | 0.0899 | 0.109* | |
C40 | 0.4028 (4) | 0.6293 (6) | 0.0860 (2) | 0.097 (3) | |
H40A | 0.3906 | 0.5871 | 0.0668 | 0.117* | |
H40B | 0.4218 | 0.6025 | 0.1080 | 0.117* | |
C41 | 0.3333 (3) | 0.5445 (4) | 0.16603 (19) | 0.0529 (18) | |
C42 | 0.3245 (3) | 0.6114 (4) | 0.19221 (19) | 0.0495 (17) | |
C43 | 0.3620 (3) | 0.6056 (5) | 0.22523 (19) | 0.062 (2) | |
H43A | 0.3557 | 0.6484 | 0.2435 | 0.075* | |
C44 | 0.4088 (4) | 0.5356 (6) | 0.2306 (2) | 0.070 (2) | |
H44A | 0.4331 | 0.5326 | 0.2526 | 0.084* | |
C45 | 0.4203 (4) | 0.4700 (5) | 0.2042 (2) | 0.072 (2) | |
H45A | 0.4532 | 0.4252 | 0.2078 | 0.086* | |
C46 | 0.3810 (3) | 0.4741 (5) | 0.1724 (2) | 0.0620 (19) | |
H46A | 0.3861 | 0.4296 | 0.1548 | 0.074* | |
C47 | 0.2883 (4) | 0.5374 (5) | 0.13494 (19) | 0.0586 (19) | |
H47A | 0.2897 | 0.4843 | 0.1217 | 0.070* | |
C48 | 0.1983 (4) | 0.5773 (5) | 0.0933 (2) | 0.074 (2) | |
H48A | 0.1973 | 0.6220 | 0.0736 | 0.089* | |
C49 | 0.1828 (4) | 0.4847 (5) | 0.0811 (2) | 0.097 (3) | |
H49A | 0.1749 | 0.4747 | 0.0552 | 0.116* | |
H49B | 0.2059 | 0.4360 | 0.0938 | 0.116* | |
C50 | 0.1298 (4) | 0.5364 (6) | 0.1017 (2) | 0.097 (3) | |
H50A | 0.1205 | 0.5192 | 0.1269 | 0.116* | |
H50B | 0.0896 | 0.5579 | 0.0882 | 0.116* | |
C51 | 0.0950 (4) | 0.7828 (5) | 0.1114 (2) | 0.0604 (19) | |
C52 | 0.1546 (4) | 0.8030 (4) | 0.09086 (19) | 0.0511 (17) | |
C53 | 0.1451 (4) | 0.8554 (5) | 0.0595 (2) | 0.069 (2) | |
H53A | 0.1835 | 0.8690 | 0.0451 | 0.083* | |
C54 | 0.0822 (5) | 0.8871 (5) | 0.0496 (2) | 0.087 (3) | |
H54A | 0.0780 | 0.9210 | 0.0282 | 0.104* | |
C55 | 0.0236 (5) | 0.8700 (6) | 0.0707 (3) | 0.100 (3) | |
H55A | −0.0194 | 0.8931 | 0.0638 | 0.119* | |
C56 | 0.0296 (4) | 0.8191 (5) | 0.1014 (2) | 0.085 (3) | |
H56A | −0.0093 | 0.8080 | 0.1159 | 0.102* | |
C57 | 0.0962 (4) | 0.7321 (4) | 0.1457 (2) | 0.0584 (19) | |
H57A | 0.0536 | 0.7202 | 0.1568 | 0.070* | |
C58 | 0.1422 (3) | 0.6569 (5) | 0.19667 (18) | 0.0609 (19) | |
H58A | 0.1562 | 0.5938 | 0.1964 | 0.073* | |
C59 | 0.0839 (4) | 0.6780 (5) | 0.2228 (2) | 0.081 (2) | |
H59A | 0.0517 | 0.7251 | 0.2160 | 0.097* | |
H59B | 0.0637 | 0.6290 | 0.2366 | 0.097* | |
C60 | 0.1572 (4) | 0.7038 (6) | 0.2311 (2) | 0.085 (2) | |
H60A | 0.1692 | 0.7667 | 0.2297 | 0.102* | |
H60B | 0.1812 | 0.6707 | 0.2502 | 0.102* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0503 (6) | 0.0271 (5) | 0.0383 (5) | −0.0004 (5) | 0.0008 (4) | 0.0009 (5) |
Mn2 | 0.0472 (6) | 0.0307 (5) | 0.0431 (5) | 0.0002 (5) | 0.0029 (5) | 0.0030 (5) |
O1 | 0.062 (3) | 0.043 (3) | 0.068 (3) | 0.000 (2) | 0.008 (2) | 0.000 (2) |
O2 | 0.070 (3) | 0.056 (3) | 0.056 (3) | 0.004 (3) | −0.006 (2) | −0.006 (3) |
O3 | 0.067 (3) | 0.040 (3) | 0.063 (3) | −0.005 (2) | 0.004 (2) | −0.004 (2) |
O4 | 0.062 (3) | 0.035 (3) | 0.086 (3) | 0.003 (2) | −0.007 (3) | 0.007 (2) |
O5 | 0.055 (3) | 0.068 (3) | 0.069 (3) | 0.004 (3) | 0.008 (2) | 0.018 (3) |
O6 | 0.072 (3) | 0.037 (3) | 0.055 (3) | −0.009 (2) | 0.003 (2) | −0.001 (2) |
N1 | 0.070 (4) | 0.039 (3) | 0.046 (3) | −0.002 (3) | 0.008 (3) | −0.001 (3) |
N2 | 0.061 (4) | 0.050 (4) | 0.057 (4) | −0.002 (3) | 0.005 (3) | 0.004 (3) |
N3 | 0.061 (3) | 0.038 (3) | 0.060 (4) | −0.005 (3) | 0.011 (3) | −0.002 (3) |
N4 | 0.064 (4) | 0.051 (4) | 0.064 (4) | 0.004 (3) | −0.006 (3) | 0.003 (3) |
N5 | 0.066 (4) | 0.044 (4) | 0.052 (4) | −0.005 (3) | 0.002 (3) | 0.002 (3) |
N6 | 0.071 (4) | 0.046 (3) | 0.038 (3) | 0.002 (3) | 0.008 (3) | 0.005 (3) |
C1 | 0.067 (5) | 0.034 (4) | 0.067 (5) | 0.000 (4) | 0.019 (4) | 0.005 (4) |
C2 | 0.063 (5) | 0.047 (5) | 0.055 (5) | 0.011 (4) | 0.007 (4) | 0.003 (4) |
C3 | 0.075 (5) | 0.055 (5) | 0.085 (6) | −0.003 (4) | 0.028 (4) | −0.013 (5) |
C4 | 0.072 (6) | 0.074 (6) | 0.092 (7) | 0.020 (5) | 0.036 (5) | 0.006 (5) |
C5 | 0.109 (7) | 0.052 (5) | 0.077 (6) | 0.014 (5) | 0.022 (5) | −0.007 (4) |
C6 | 0.072 (5) | 0.040 (5) | 0.078 (6) | 0.002 (4) | 0.019 (4) | −0.003 (4) |
C7 | 0.078 (5) | 0.038 (4) | 0.055 (4) | −0.007 (4) | 0.005 (4) | 0.001 (4) |
C8 | 0.077 (5) | 0.048 (5) | 0.070 (6) | 0.000 (4) | 0.022 (4) | −0.001 (4) |
C9 | 0.097 (6) | 0.062 (6) | 0.075 (6) | −0.016 (5) | 0.025 (5) | 0.003 (5) |
C10 | 0.110 (7) | 0.103 (7) | 0.064 (6) | −0.029 (6) | 0.024 (5) | 0.000 (5) |
C11 | 0.054 (5) | 0.054 (5) | 0.058 (5) | −0.006 (4) | 0.002 (4) | −0.008 (4) |
C12 | 0.058 (5) | 0.045 (4) | 0.049 (5) | −0.006 (4) | 0.005 (4) | −0.002 (4) |
C13 | 0.057 (5) | 0.060 (5) | 0.079 (6) | −0.002 (4) | 0.002 (4) | 0.001 (4) |
C14 | 0.065 (5) | 0.067 (6) | 0.107 (7) | 0.007 (4) | 0.023 (5) | −0.018 (5) |
C15 | 0.075 (6) | 0.072 (6) | 0.075 (6) | −0.003 (5) | 0.016 (5) | −0.021 (5) |
C16 | 0.090 (6) | 0.072 (6) | 0.065 (6) | −0.008 (5) | 0.009 (5) | −0.012 (5) |
C17 | 0.065 (5) | 0.064 (5) | 0.045 (4) | −0.014 (4) | 0.000 (4) | −0.001 (4) |
C18 | 0.068 (6) | 0.087 (6) | 0.079 (6) | 0.015 (5) | −0.009 (5) | 0.014 (5) |
C19 | 0.089 (6) | 0.130 (9) | 0.069 (6) | 0.016 (6) | −0.033 (5) | 0.001 (6) |
C20 | 0.065 (6) | 0.138 (9) | 0.137 (9) | −0.016 (6) | −0.007 (6) | 0.026 (7) |
C21 | 0.064 (5) | 0.049 (5) | 0.046 (5) | −0.004 (4) | 0.005 (4) | 0.004 (4) |
C22 | 0.052 (4) | 0.041 (4) | 0.057 (5) | 0.001 (4) | −0.001 (4) | 0.011 (4) |
C23 | 0.069 (5) | 0.060 (5) | 0.088 (6) | −0.014 (5) | −0.003 (4) | 0.017 (5) |
C24 | 0.064 (5) | 0.079 (6) | 0.098 (7) | −0.013 (5) | −0.006 (5) | 0.018 (6) |
C25 | 0.077 (6) | 0.075 (6) | 0.095 (7) | −0.004 (5) | 0.004 (5) | 0.033 (5) |
C26 | 0.086 (6) | 0.048 (5) | 0.069 (6) | −0.003 (4) | 0.002 (5) | 0.005 (4) |
C27 | 0.085 (6) | 0.043 (4) | 0.056 (5) | −0.001 (4) | −0.007 (4) | −0.005 (4) |
C28 | 0.139 (8) | 0.065 (6) | 0.043 (5) | −0.037 (5) | −0.018 (5) | −0.003 (4) |
C29 | 0.103 (7) | 0.076 (7) | 0.132 (9) | −0.017 (6) | −0.056 (6) | 0.025 (6) |
C30 | 0.129 (9) | 0.133 (10) | 0.136 (10) | −0.045 (8) | 0.016 (7) | −0.023 (9) |
C31 | 0.067 (5) | 0.049 (5) | 0.070 (5) | 0.004 (4) | 0.001 (4) | 0.000 (4) |
C32 | 0.059 (5) | 0.029 (4) | 0.088 (6) | −0.005 (4) | 0.001 (4) | 0.009 (4) |
C33 | 0.071 (5) | 0.037 (4) | 0.089 (6) | 0.008 (4) | −0.004 (5) | −0.006 (4) |
C34 | 0.091 (6) | 0.052 (5) | 0.076 (6) | 0.009 (5) | −0.010 (5) | 0.003 (4) |
C35 | 0.079 (6) | 0.062 (6) | 0.103 (8) | 0.003 (5) | −0.015 (5) | −0.003 (5) |
C36 | 0.062 (5) | 0.071 (6) | 0.097 (7) | −0.006 (4) | −0.011 (5) | 0.007 (5) |
C37 | 0.055 (5) | 0.060 (5) | 0.087 (6) | −0.001 (4) | −0.001 (4) | 0.023 (5) |
C38 | 0.069 (5) | 0.085 (6) | 0.079 (6) | 0.016 (5) | 0.014 (4) | 0.010 (5) |
C39 | 0.089 (6) | 0.106 (8) | 0.077 (6) | −0.006 (6) | 0.022 (5) | 0.008 (6) |
C40 | 0.104 (7) | 0.097 (8) | 0.091 (7) | −0.005 (6) | 0.013 (5) | 0.004 (6) |
C41 | 0.062 (5) | 0.040 (5) | 0.057 (5) | 0.007 (4) | −0.005 (4) | −0.003 (4) |
C42 | 0.057 (5) | 0.036 (4) | 0.056 (5) | −0.002 (4) | 0.001 (4) | 0.007 (4) |
C43 | 0.064 (5) | 0.064 (5) | 0.059 (5) | 0.000 (4) | −0.013 (4) | 0.001 (4) |
C44 | 0.062 (5) | 0.071 (6) | 0.076 (6) | −0.008 (5) | −0.013 (4) | 0.022 (5) |
C45 | 0.066 (5) | 0.056 (5) | 0.092 (7) | −0.005 (4) | −0.008 (5) | −0.008 (5) |
C46 | 0.061 (5) | 0.043 (5) | 0.082 (6) | −0.002 (4) | 0.000 (4) | −0.010 (4) |
C47 | 0.073 (5) | 0.036 (4) | 0.067 (5) | 0.001 (4) | 0.007 (4) | −0.007 (4) |
C48 | 0.091 (6) | 0.068 (6) | 0.063 (5) | 0.001 (5) | −0.035 (5) | −0.007 (4) |
C49 | 0.106 (7) | 0.075 (6) | 0.110 (7) | 0.019 (5) | −0.046 (6) | −0.045 (6) |
C50 | 0.087 (6) | 0.089 (7) | 0.115 (8) | 0.009 (6) | −0.032 (6) | −0.026 (6) |
C51 | 0.061 (5) | 0.053 (5) | 0.068 (5) | −0.008 (4) | −0.009 (4) | −0.002 (4) |
C52 | 0.051 (5) | 0.044 (4) | 0.058 (5) | −0.004 (3) | 0.001 (4) | 0.005 (4) |
C53 | 0.077 (6) | 0.058 (5) | 0.073 (6) | 0.006 (4) | −0.011 (4) | 0.012 (4) |
C54 | 0.090 (7) | 0.083 (6) | 0.086 (7) | 0.002 (5) | −0.010 (6) | 0.027 (5) |
C55 | 0.077 (7) | 0.110 (8) | 0.111 (8) | 0.009 (6) | −0.018 (6) | 0.032 (6) |
C56 | 0.062 (5) | 0.096 (7) | 0.096 (7) | −0.007 (5) | −0.013 (5) | 0.017 (6) |
C57 | 0.061 (5) | 0.044 (5) | 0.070 (5) | −0.023 (4) | −0.001 (4) | 0.000 (4) |
C58 | 0.077 (5) | 0.060 (5) | 0.046 (5) | −0.013 (4) | 0.005 (4) | 0.003 (4) |
C59 | 0.084 (6) | 0.082 (6) | 0.078 (6) | −0.009 (5) | 0.023 (5) | 0.005 (5) |
C60 | 0.095 (6) | 0.099 (7) | 0.061 (6) | −0.018 (5) | 0.004 (4) | 0.001 (5) |
Mn1—O1 | 1.871 (4) | C23—H23A | 0.93 |
Mn1—O2 | 1.883 (4) | C24—C25 | 1.397 (10) |
Mn1—O3 | 1.912 (4) | C24—H24A | 0.93 |
Mn1—N3 | 1.922 (5) | C25—C26 | 1.377 (9) |
Mn1—N2 | 1.926 (5) | C25—H25A | 0.93 |
Mn1—N1 | 1.940 (5) | C26—H26A | 0.93 |
Mn2—O6 | 1.864 (4) | C27—H27A | 0.93 |
Mn2—O4 | 1.899 (4) | C28—C30 | 1.407 (11) |
Mn2—O5 | 1.907 (4) | C28—C29 | 1.482 (10) |
Mn2—N4 | 1.927 (6) | C28—H28A | 0.98 |
Mn2—N6 | 1.943 (5) | C29—C30 | 1.423 (12) |
Mn2—N5 | 1.947 (5) | C29—H29A | 0.97 |
O1—C2 | 1.316 (7) | C29—H29B | 0.97 |
O2—C12 | 1.314 (7) | C30—H30A | 0.97 |
O3—C22 | 1.300 (7) | C30—H30B | 0.97 |
O4—C32 | 1.335 (8) | C31—C36 | 1.400 (9) |
O5—C52 | 1.307 (7) | C31—C32 | 1.408 (9) |
O6—C42 | 1.321 (7) | C31—C37 | 1.451 (9) |
N1—C7 | 1.279 (7) | C32—C33 | 1.393 (9) |
N1—C8 | 1.477 (8) | C33—C34 | 1.376 (9) |
N2—C17 | 1.314 (7) | C33—H33A | 0.93 |
N2—C18 | 1.468 (8) | C34—C35 | 1.373 (9) |
N3—C27 | 1.286 (7) | C34—H34A | 0.93 |
N3—C28 | 1.516 (9) | C35—C36 | 1.380 (10) |
N4—C37 | 1.287 (8) | C35—H35A | 0.93 |
N4—C38 | 1.484 (8) | C36—H36A | 0.93 |
N5—C57 | 1.288 (7) | C37—H37A | 0.93 |
N5—C58 | 1.444 (7) | C38—C40 | 1.465 (10) |
N6—C47 | 1.294 (7) | C38—C39 | 1.499 (9) |
N6—C48 | 1.470 (8) | C38—H38A | 0.98 |
C1—C6 | 1.401 (9) | C39—C40 | 1.467 (10) |
C1—C2 | 1.414 (9) | C39—H39A | 0.97 |
C1—C7 | 1.446 (8) | C39—H39B | 0.97 |
C2—C3 | 1.386 (8) | C40—H40A | 0.97 |
C3—C4 | 1.368 (9) | C40—H40B | 0.97 |
C3—H3A | 0.93 | C41—C42 | 1.393 (8) |
C4—C5 | 1.410 (10) | C41—C46 | 1.414 (8) |
C4—H4A | 0.93 | C41—C47 | 1.429 (9) |
C5—C6 | 1.352 (9) | C42—C43 | 1.405 (8) |
C5—H5A | 0.93 | C43—C44 | 1.394 (9) |
C6—H6A | 0.93 | C43—H43A | 0.93 |
C7—H7A | 0.93 | C44—C45 | 1.390 (9) |
C8—C10 | 1.505 (9) | C44—H44A | 0.93 |
C8—C9 | 1.511 (9) | C45—C46 | 1.386 (9) |
C8—H8A | 0.98 | C45—H45A | 0.93 |
C9—C10 | 1.505 (10) | C46—H46A | 0.93 |
C9—H9A | 0.97 | C47—H47A | 0.93 |
C9—H9B | 0.97 | C48—C49 | 1.483 (10) |
C10—H10A | 0.97 | C48—C50 | 1.484 (10) |
C10—H10B | 0.97 | C48—H48A | 0.98 |
C11—C16 | 1.396 (9) | C49—C50 | 1.481 (10) |
C11—C12 | 1.415 (8) | C49—H49A | 0.97 |
C11—C17 | 1.433 (9) | C49—H49B | 0.97 |
C12—C13 | 1.423 (9) | C50—H50A | 0.97 |
C13—C14 | 1.376 (9) | C50—H50B | 0.97 |
C13—H13A | 0.93 | C51—C52 | 1.401 (9) |
C14—C15 | 1.368 (10) | C51—C56 | 1.417 (9) |
C14—H14A | 0.93 | C51—C57 | 1.463 (9) |
C15—C16 | 1.364 (10) | C52—C53 | 1.396 (9) |
C15—H15A | 0.93 | C53—C54 | 1.350 (9) |
C16—H16A | 0.93 | C53—H53A | 0.93 |
C17—H17A | 0.93 | C54—C55 | 1.387 (10) |
C18—C20 | 1.446 (10) | C54—H54A | 0.93 |
C18—C19 | 1.489 (10) | C55—C56 | 1.360 (10) |
C18—H18A | 0.98 | C55—H55A | 0.93 |
C19—C20 | 1.503 (10) | C56—H56A | 0.93 |
C19—H19A | 0.97 | C57—H57A | 0.93 |
C19—H19B | 0.97 | C58—C60 | 1.467 (9) |
C20—H20A | 0.97 | C58—C59 | 1.503 (9) |
C20—H20B | 0.97 | C58—H58A | 0.98 |
C21—C26 | 1.384 (8) | C59—C60 | 1.492 (9) |
C21—C22 | 1.407 (9) | C59—H59A | 0.97 |
C21—C27 | 1.442 (9) | C59—H59B | 0.97 |
C22—C23 | 1.435 (9) | C60—H60A | 0.97 |
C23—C24 | 1.361 (9) | C60—H60B | 0.97 |
O1—Mn1—O2 | 173.53 (19) | C26—C25—C24 | 118.1 (8) |
O1—Mn1—O3 | 86.22 (19) | C26—C25—H25A | 121.0 |
O2—Mn1—O3 | 89.75 (19) | C24—C25—H25A | 121.0 |
O1—Mn1—N3 | 89.7 (2) | C25—C26—C21 | 121.3 (7) |
O2—Mn1—N3 | 85.2 (2) | C25—C26—H26A | 119.3 |
O3—Mn1—N3 | 90.3 (2) | C21—C26—H26A | 119.3 |
O1—Mn1—N2 | 90.7 (2) | N3—C27—C21 | 124.6 (7) |
O2—Mn1—N2 | 94.2 (2) | N3—C27—H27A | 117.7 |
O3—Mn1—N2 | 87.3 (2) | C21—C27—H27A | 117.7 |
N3—Mn1—N2 | 177.5 (2) | C30—C28—C29 | 59.0 (6) |
O1—Mn1—N1 | 91.0 (2) | C30—C28—N3 | 122.1 (8) |
O2—Mn1—N1 | 93.3 (2) | C29—C28—N3 | 122.8 (7) |
O3—Mn1—N1 | 176.3 (2) | C30—C28—H28A | 114.0 |
N3—Mn1—N1 | 92.0 (2) | C29—C28—H28A | 114.0 |
N2—Mn1—N1 | 90.4 (2) | N3—C28—H28A | 114.0 |
O6—Mn2—O4 | 86.71 (18) | C30—C29—C28 | 57.9 (6) |
O6—Mn2—O5 | 173.46 (18) | C30—C29—H29A | 118.0 |
O4—Mn2—O5 | 88.6 (2) | C28—C29—H29A | 118.0 |
O6—Mn2—N4 | 89.7 (2) | C30—C29—H29B | 118.0 |
O4—Mn2—N4 | 89.9 (2) | C28—C29—H29B | 118.0 |
O5—Mn2—N4 | 85.7 (2) | H29A—C29—H29B | 115.2 |
O6—Mn2—N6 | 91.6 (2) | C28—C30—C29 | 63.2 (7) |
O4—Mn2—N6 | 176.9 (2) | C28—C30—H30A | 117.4 |
O5—Mn2—N6 | 93.2 (2) | C29—C30—H30A | 117.4 |
N4—Mn2—N6 | 92.7 (2) | C28—C30—H30B | 117.4 |
O6—Mn2—N5 | 89.9 (2) | C29—C30—H30B | 117.4 |
O4—Mn2—N5 | 86.5 (2) | H30A—C30—H30B | 114.5 |
O5—Mn2—N5 | 94.4 (2) | C36—C31—C32 | 118.7 (7) |
N4—Mn2—N5 | 176.3 (2) | C36—C31—C37 | 120.4 (7) |
N6—Mn2—N5 | 91.0 (2) | C32—C31—C37 | 120.5 (7) |
C2—O1—Mn1 | 123.2 (4) | O4—C32—C33 | 119.6 (7) |
C12—O2—Mn1 | 126.4 (4) | O4—C32—C31 | 121.5 (7) |
C22—O3—Mn1 | 118.4 (4) | C33—C32—C31 | 118.7 (7) |
C32—O4—Mn2 | 119.0 (4) | C34—C33—C32 | 120.7 (7) |
C52—O5—Mn2 | 126.7 (4) | C34—C33—H33A | 119.6 |
C42—O6—Mn2 | 124.7 (4) | C32—C33—H33A | 119.6 |
C7—N1—C8 | 119.9 (6) | C35—C34—C33 | 121.5 (8) |
C7—N1—Mn1 | 122.7 (5) | C35—C34—H34A | 119.3 |
C8—N1—Mn1 | 117.3 (4) | C33—C34—H34A | 119.3 |
C17—N2—C18 | 116.9 (6) | C34—C35—C36 | 118.5 (8) |
C17—N2—Mn1 | 124.1 (5) | C34—C35—H35A | 120.8 |
C18—N2—Mn1 | 118.9 (5) | C36—C35—H35A | 120.8 |
C27—N3—C28 | 119.3 (6) | C35—C36—C31 | 121.8 (8) |
C27—N3—Mn1 | 122.7 (5) | C35—C36—H36A | 119.1 |
C28—N3—Mn1 | 118.0 (4) | C31—C36—H36A | 119.1 |
C37—N4—C38 | 120.2 (6) | N4—C37—C31 | 124.8 (7) |
C37—N4—Mn2 | 122.1 (5) | N4—C37—H37A | 117.6 |
C38—N4—Mn2 | 117.5 (5) | C31—C37—H37A | 117.6 |
C57—N5—C58 | 118.0 (6) | C40—C38—N4 | 121.7 (7) |
C57—N5—Mn2 | 124.0 (5) | C40—C38—C39 | 59.3 (5) |
C58—N5—Mn2 | 117.9 (4) | N4—C38—C39 | 123.6 (7) |
C47—N6—C48 | 118.6 (6) | C40—C38—H38A | 113.8 |
C47—N6—Mn2 | 122.6 (5) | N4—C38—H38A | 113.8 |
C48—N6—Mn2 | 118.8 (4) | C39—C38—H38A | 113.8 |
C6—C1—C2 | 119.5 (6) | C40—C39—C38 | 59.2 (5) |
C6—C1—C7 | 119.5 (6) | C40—C39—H39A | 117.9 |
C2—C1—C7 | 120.7 (6) | C38—C39—H39A | 117.9 |
O1—C2—C3 | 119.7 (7) | C40—C39—H39B | 117.9 |
O1—C2—C1 | 122.9 (6) | C38—C39—H39B | 117.9 |
C3—C2—C1 | 117.4 (7) | H39A—C39—H39B | 115.0 |
C4—C3—C2 | 122.6 (7) | C38—C40—C39 | 61.5 (5) |
C4—C3—H3A | 118.7 | C38—C40—H40A | 117.6 |
C2—C3—H3A | 118.7 | C39—C40—H40A | 117.6 |
C3—C4—C5 | 119.5 (7) | C38—C40—H40B | 117.6 |
C3—C4—H4A | 120.2 | C39—C40—H40B | 117.6 |
C5—C4—H4A | 120.2 | H40A—C40—H40B | 114.7 |
C6—C5—C4 | 119.0 (7) | C42—C41—C46 | 120.0 (6) |
C6—C5—H5A | 120.5 | C42—C41—C47 | 121.5 (6) |
C4—C5—H5A | 120.5 | C46—C41—C47 | 117.9 (6) |
C5—C6—C1 | 121.8 (7) | O6—C42—C41 | 123.6 (6) |
C5—C6—H6A | 119.1 | O6—C42—C43 | 117.6 (6) |
C1—C6—H6A | 119.1 | C41—C42—C43 | 118.7 (7) |
N1—C7—C1 | 125.1 (6) | C44—C43—C42 | 119.9 (7) |
N1—C7—H7A | 117.4 | C44—C43—H43A | 120.1 |
C1—C7—H7A | 117.4 | C42—C43—H43A | 120.1 |
N1—C8—C10 | 118.6 (6) | C45—C44—C43 | 122.3 (7) |
N1—C8—C9 | 123.5 (6) | C45—C44—H44A | 118.8 |
C10—C8—C9 | 59.9 (5) | C43—C44—H44A | 118.8 |
N1—C8—H8A | 114.6 | C46—C45—C44 | 117.4 (7) |
C10—C8—H8A | 114.6 | C46—C45—H45A | 121.3 |
C9—C8—H8A | 114.6 | C44—C45—H45A | 121.3 |
C10—C9—C8 | 59.9 (5) | C45—C46—C41 | 121.6 (7) |
C10—C9—H9A | 117.8 | C45—C46—H46A | 119.2 |
C8—C9—H9A | 117.8 | C41—C46—H46A | 119.2 |
C10—C9—H9B | 117.8 | N6—C47—C41 | 125.6 (6) |
C8—C9—H9B | 117.8 | N6—C47—H47A | 117.2 |
H9A—C9—H9B | 114.9 | C41—C47—H47A | 117.2 |
C8—C10—C9 | 60.2 (5) | N6—C48—C49 | 123.5 (6) |
C8—C10—H10A | 117.7 | N6—C48—C50 | 119.1 (7) |
C9—C10—H10A | 117.7 | C49—C48—C50 | 59.9 (5) |
C8—C10—H10B | 117.7 | N6—C48—H48A | 114.5 |
C9—C10—H10B | 117.7 | C49—C48—H48A | 114.5 |
H10A—C10—H10B | 114.9 | C50—C48—H48A | 114.5 |
C16—C11—C12 | 119.5 (7) | C50—C49—C48 | 60.1 (5) |
C16—C11—C17 | 119.0 (7) | C50—C49—H49A | 117.8 |
C12—C11—C17 | 121.5 (6) | C48—C49—H49A | 117.8 |
O2—C12—C11 | 124.9 (6) | C50—C49—H49B | 117.8 |
O2—C12—C13 | 117.7 (6) | C48—C49—H49B | 117.8 |
C11—C12—C13 | 117.4 (6) | H49A—C49—H49B | 114.9 |
C14—C13—C12 | 119.5 (7) | C49—C50—C48 | 60.0 (5) |
C14—C13—H13A | 120.3 | C49—C50—H50A | 117.8 |
C12—C13—H13A | 120.3 | C48—C50—H50A | 117.8 |
C15—C14—C13 | 123.4 (8) | C49—C50—H50B | 117.8 |
C15—C14—H14A | 118.3 | C48—C50—H50B | 117.8 |
C13—C14—H14A | 118.3 | H50A—C50—H50B | 114.9 |
C16—C15—C14 | 117.5 (7) | C52—C51—C56 | 120.5 (7) |
C16—C15—H15A | 121.2 | C52—C51—C57 | 123.7 (7) |
C14—C15—H15A | 121.2 | C56—C51—C57 | 115.6 (7) |
C15—C16—C11 | 122.7 (8) | O5—C52—C53 | 119.7 (6) |
C15—C16—H16A | 118.6 | O5—C52—C51 | 123.4 (6) |
C11—C16—H16A | 118.6 | C53—C52—C51 | 116.7 (7) |
N2—C17—C11 | 126.7 (6) | C54—C53—C52 | 122.3 (8) |
N2—C17—H17A | 116.6 | C54—C53—H53A | 118.8 |
C11—C17—H17A | 116.6 | C52—C53—H53A | 118.8 |
C20—C18—N2 | 117.9 (7) | C53—C54—C55 | 120.9 (8) |
C20—C18—C19 | 61.6 (5) | C53—C54—H54A | 119.5 |
N2—C18—C19 | 124.3 (7) | C55—C54—H54A | 119.5 |
C20—C18—H18A | 114.2 | C56—C55—C54 | 119.4 (8) |
N2—C18—H18A | 114.2 | C56—C55—H55A | 120.3 |
C19—C18—H18A | 114.2 | C54—C55—H55A | 120.3 |
C18—C19—C20 | 57.8 (5) | C55—C56—C51 | 120.0 (8) |
C18—C19—H19A | 118.0 | C55—C56—H56A | 120.0 |
C20—C19—H19A | 118.0 | C51—C56—H56A | 120.0 |
C18—C19—H19B | 118.0 | N5—C57—C51 | 125.8 (6) |
C20—C19—H19B | 118.0 | N5—C57—H57A | 117.1 |
H19A—C19—H19B | 115.2 | C51—C57—H57A | 117.1 |
C18—C20—C19 | 60.6 (5) | N5—C58—C60 | 119.9 (6) |
C18—C20—H20A | 117.7 | N5—C58—C59 | 122.7 (6) |
C19—C20—H20A | 117.7 | C60—C58—C59 | 60.3 (4) |
C18—C20—H20B | 117.7 | N5—C58—H58A | 114.4 |
C19—C20—H20B | 117.7 | C60—C58—H58A | 114.4 |
H20A—C20—H20B | 114.8 | C59—C58—H58A | 114.4 |
C26—C21—C22 | 121.5 (7) | C60—C59—C58 | 58.7 (4) |
C26—C21—C27 | 118.6 (7) | C60—C59—H59A | 117.9 |
C22—C21—C27 | 119.7 (6) | C58—C59—H59A | 117.9 |
O3—C22—C21 | 124.9 (6) | C60—C59—H59B | 117.9 |
O3—C22—C23 | 118.6 (7) | C58—C59—H59B | 117.9 |
C21—C22—C23 | 116.3 (7) | H59A—C59—H59B | 115.1 |
C24—C23—C22 | 120.6 (8) | C58—C60—C59 | 61.0 (5) |
C24—C23—H23A | 119.7 | C58—C60—H60A | 117.7 |
C22—C23—H23A | 119.7 | C59—C60—H60A | 117.7 |
C23—C24—C25 | 122.1 (8) | C58—C60—H60B | 117.7 |
C23—C24—H24A | 119.0 | C59—C60—H60B | 117.7 |
C25—C24—H24A | 119.0 | H60A—C60—H60B | 114.8 |