Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805022932/su6217sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805022932/su6217Isup2.hkl |
CCDC reference: 282646
Key indicators
- Single-crystal X-ray study
- T = 110 K
- Mean (C-C) = 0.004 Å
- R factor = 0.032
- wR factor = 0.075
- Data-to-parameter ratio = 17.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 - C1 .. 6.13 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 - O7 .. 6.18 su
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: APEX-II (Bruker, 2003); cell refinement: APEX-II; data reduction: SAINT-Plus (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.
(C8H20N)5[KMo2O8(C3H2O4)5]·2C2H3N·2H2O | F(000) = 3800 |
Mr = 1830.48 | Dx = 1.553 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 7542 reflections |
a = 10.6052 (6) Å | θ = 2.6–26.3° |
b = 24.2012 (16) Å | µ = 0.76 mm−1 |
c = 30.778 (2) Å | T = 110 K |
β = 97.592 (4)° | Block, red |
V = 7830.3 (9) Å3 | 0.20 × 0.15 × 0.09 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 15993 independent reflections |
Radiation source: fine-focus sealed tube | 12107 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.061 |
φ and ω scans | θmax = 26.4°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→13 |
Tmin = 0.856, Tmax = 0.934 | k = −30→30 |
128367 measured reflections | l = −38→38 |
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)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.075 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0231P)2 + 7.2439P] where P = (Fo2 + 2Fc2)/3 |
15993 reflections | (Δ/σ)max = 0.002 |
928 parameters | Δρmax = 0.80 e Å−3 |
0 restraints | Δρmin = −0.66 e Å−3 |
Experimental. 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 > 2sigma(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. |
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 | ||
Mo1 | 0.34838 (2) | 0.391134 (9) | 0.911383 (7) | 0.01560 (6) | |
Mo2 | 0.37558 (2) | 0.384765 (9) | 0.830372 (7) | 0.01458 (6) | |
Mo3 | 0.35211 (2) | 0.086271 (9) | 0.912948 (7) | 0.01353 (6) | |
Mo4 | 0.35432 (2) | 0.083494 (9) | 0.830146 (7) | 0.01343 (6) | |
K1 | 0.48053 (6) | 0.23145 (2) | 0.84046 (2) | 0.01951 (13) | |
O1 | 0.22091 (17) | 0.31250 (7) | 0.89755 (6) | 0.0181 (4) | |
O2 | 0.26016 (17) | 0.30399 (7) | 0.82776 (6) | 0.0170 (4) | |
O3 | 0.22640 (17) | 0.16480 (7) | 0.89846 (6) | 0.0167 (4) | |
O4 | 0.24113 (16) | 0.16498 (7) | 0.82627 (6) | 0.0165 (4) | |
O5 | 0.46294 (16) | 0.34697 (7) | 0.88110 (6) | 0.0178 (4) | |
O6 | 0.23723 (17) | 0.41365 (7) | 0.85858 (6) | 0.0182 (4) | |
O7 | 0.43469 (18) | 0.44848 (7) | 0.92649 (6) | 0.0221 (4) | |
O8 | 0.46709 (17) | 0.44096 (7) | 0.82363 (6) | 0.0195 (4) | |
O9 | 0.41465 (17) | 0.34198 (7) | 0.96586 (6) | 0.0185 (4) | |
O10 | 0.42579 (19) | 0.31956 (8) | 1.03631 (6) | 0.0262 (5) | |
O11 | 0.20013 (17) | 0.41090 (8) | 0.94696 (6) | 0.0219 (4) | |
O12 | 0.13032 (19) | 0.44398 (9) | 1.00716 (7) | 0.0348 (5) | |
O13 | 0.48276 (16) | 0.33199 (7) | 0.79339 (6) | 0.0178 (4) | |
O14 | 0.59340 (18) | 0.31951 (8) | 0.73775 (6) | 0.0246 (4) | |
O15 | 0.25670 (17) | 0.39321 (7) | 0.77047 (6) | 0.0182 (4) | |
O16 | 0.22300 (18) | 0.39089 (8) | 0.69752 (6) | 0.0239 (4) | |
O17 | 0.45622 (16) | 0.12553 (7) | 0.87571 (6) | 0.0156 (4) | |
O18 | 0.22793 (16) | 0.05833 (7) | 0.86564 (6) | 0.0166 (4) | |
O19 | 0.44077 (17) | 0.03022 (7) | 0.93011 (6) | 0.0185 (4) | |
O20 | 0.44340 (17) | 0.02685 (7) | 0.82293 (6) | 0.0181 (4) | |
O21 | 0.43760 (16) | 0.13936 (7) | 0.96288 (6) | 0.0166 (4) | |
O22 | 0.50245 (19) | 0.16025 (8) | 1.03258 (6) | 0.0282 (5) | |
O23 | 0.21167 (16) | 0.07580 (7) | 0.95410 (6) | 0.0178 (4) | |
O24 | 0.14217 (18) | 0.07920 (8) | 1.01911 (6) | 0.0225 (4) | |
O25 | 0.44425 (17) | 0.13244 (7) | 0.78623 (6) | 0.0173 (4) | |
O26 | 0.51274 (17) | 0.14692 (8) | 0.72218 (6) | 0.0212 (4) | |
O27 | 0.21617 (17) | 0.06954 (7) | 0.77586 (6) | 0.0176 (4) | |
O28 | 0.15280 (18) | 0.06077 (8) | 0.70432 (6) | 0.0261 (5) | |
O29 | 0.6709 (2) | 0.21986 (10) | 0.78492 (8) | 0.0309 (5) | |
O30 | 0.5369 (2) | 0.23928 (11) | 0.93104 (8) | 0.0283 (5) | |
N1 | 0.8198 (2) | 0.39291 (10) | 0.91069 (9) | 0.0279 (6) | |
N2 | 0.8249 (2) | 0.08146 (9) | 0.90899 (7) | 0.0192 (5) | |
N3 | 0.7882 (2) | 0.07549 (9) | 0.66626 (7) | 0.0179 (5) | |
N4 | 0.2851 (2) | 0.23739 (9) | 0.64150 (7) | 0.0168 (5) | |
N5 | 0.8485 (2) | 0.39353 (9) | 0.66477 (8) | 0.0190 (5) | |
N6 | 0.8641 (3) | 0.23326 (11) | 0.60820 (9) | 0.0363 (7) | |
N7 | 0.0215 (3) | 0.20908 (13) | 0.50366 (10) | 0.0448 (8) | |
C1 | 0.2084 (2) | 0.28925 (10) | 0.86072 (9) | 0.0173 (6) | |
C2 | 0.1224 (2) | 0.23751 (10) | 0.85492 (9) | 0.0175 (6) | |
H2A | 0.0622 | 0.2381 | 0.8769 | 0.021* | |
H2B | 0.0722 | 0.2380 | 0.8254 | 0.021* | |
C3 | 0.2023 (2) | 0.18469 (10) | 0.86041 (9) | 0.0152 (5) | |
C4 | 0.2132 (3) | 0.42212 (11) | 0.98902 (9) | 0.0228 (6) | |
C5 | 0.3410 (3) | 0.40861 (11) | 1.01562 (9) | 0.0226 (6) | |
H5A | 0.4027 | 0.4376 | 1.0100 | 0.027* | |
H5B | 0.3311 | 0.4103 | 1.0471 | 0.027* | |
C6 | 0.3969 (2) | 0.35259 (11) | 1.00628 (9) | 0.0201 (6) | |
C7 | 0.5114 (2) | 0.34439 (11) | 0.75491 (9) | 0.0176 (6) | |
C8 | 0.4390 (2) | 0.39210 (11) | 0.73030 (9) | 0.0186 (6) | |
H8A | 0.4744 | 0.4274 | 0.7427 | 0.022* | |
H8B | 0.4536 | 0.3907 | 0.6992 | 0.022* | |
C9 | 0.2956 (3) | 0.39165 (10) | 0.73220 (9) | 0.0177 (6) | |
C10 | 0.2375 (3) | 0.06655 (10) | 0.73534 (9) | 0.0167 (6) | |
C11 | 0.3762 (3) | 0.06918 (11) | 0.72666 (9) | 0.0195 (6) | |
H11A | 0.4205 | 0.0355 | 0.7389 | 0.023* | |
H11B | 0.3779 | 0.0687 | 0.6946 | 0.023* | |
C12 | 0.4498 (2) | 0.11956 (11) | 0.74577 (9) | 0.0171 (6) | |
C13 | 0.2301 (3) | 0.07885 (10) | 0.99689 (9) | 0.0174 (6) | |
C14 | 0.3682 (2) | 0.08106 (10) | 1.01881 (9) | 0.0176 (6) | |
H14A | 0.3690 | 0.0818 | 1.0510 | 0.021* | |
H14B | 0.4123 | 0.0469 | 1.0114 | 0.021* | |
C15 | 0.4418 (3) | 0.13079 (11) | 1.00526 (9) | 0.0180 (6) | |
C16 | 0.7724 (3) | 0.33377 (13) | 0.91627 (12) | 0.0382 (8) | |
H16A | 0.8324 | 0.3151 | 0.9390 | 0.046* | |
H16B | 0.6889 | 0.3357 | 0.9273 | 0.046* | |
C17 | 0.7581 (3) | 0.29870 (14) | 0.87547 (12) | 0.0431 (9) | |
H17A | 0.7273 | 0.2619 | 0.8823 | 0.065* | |
H17B | 0.8406 | 0.2953 | 0.8647 | 0.065* | |
H17C | 0.6969 | 0.3161 | 0.8529 | 0.065* | |
C18 | 0.8597 (3) | 0.41434 (14) | 0.95720 (11) | 0.0409 (9) | |
H18A | 0.9278 | 0.3901 | 0.9717 | 0.049* | |
H18B | 0.8961 | 0.4518 | 0.9553 | 0.049* | |
C19 | 0.7531 (4) | 0.41714 (16) | 0.98581 (12) | 0.0507 (10) | |
H19A | 0.7870 | 0.4309 | 1.0150 | 0.076* | |
H19B | 0.7173 | 0.3801 | 0.9885 | 0.076* | |
H19C | 0.6863 | 0.4421 | 0.9724 | 0.076* | |
C20 | 0.9406 (3) | 0.39302 (14) | 0.88900 (12) | 0.0379 (8) | |
H20A | 0.9890 | 0.3590 | 0.8980 | 0.045* | |
H20B | 0.9933 | 0.4248 | 0.9006 | 0.045* | |
C21 | 0.9237 (3) | 0.39614 (17) | 0.83905 (13) | 0.0511 (10) | |
H21A | 1.0073 | 0.3958 | 0.8288 | 0.077* | |
H21B | 0.8789 | 0.4303 | 0.8295 | 0.077* | |
H21C | 0.8740 | 0.3643 | 0.8268 | 0.077* | |
C22 | 0.7144 (3) | 0.42770 (12) | 0.88709 (10) | 0.0267 (7) | |
H22A | 0.6366 | 0.4220 | 0.9011 | 0.032* | |
H22B | 0.6961 | 0.4146 | 0.8564 | 0.032* | |
C23 | 0.7427 (3) | 0.48886 (13) | 0.88659 (11) | 0.0366 (8) | |
H23A | 0.6699 | 0.5084 | 0.8706 | 0.055* | |
H23B | 0.8182 | 0.4952 | 0.8721 | 0.055* | |
H23C | 0.7582 | 0.5027 | 0.9168 | 0.055* | |
C24 | 0.7826 (3) | 0.14082 (11) | 0.91418 (10) | 0.0257 (7) | |
H24A | 0.7653 | 0.1579 | 0.8848 | 0.031* | |
H24B | 0.7019 | 0.1406 | 0.9271 | 0.031* | |
C25 | 0.8784 (3) | 0.17608 (12) | 0.94255 (11) | 0.0368 (8) | |
H25A | 0.8447 | 0.2136 | 0.9443 | 0.055* | |
H25B | 0.9581 | 0.1774 | 0.9297 | 0.055* | |
H25C | 0.8944 | 0.1601 | 0.9720 | 0.055* | |
C26 | 0.8575 (3) | 0.05386 (12) | 0.95367 (9) | 0.0237 (6) | |
H26A | 0.8763 | 0.0144 | 0.9491 | 0.028* | |
H26B | 0.9357 | 0.0711 | 0.9690 | 0.028* | |
C27 | 0.7534 (3) | 0.05768 (12) | 0.98308 (10) | 0.0288 (7) | |
H27A | 0.7816 | 0.0393 | 1.0110 | 0.043* | |
H27B | 0.6762 | 0.0396 | 0.9687 | 0.043* | |
H27C | 0.7352 | 0.0966 | 0.9884 | 0.043* | |
C28 | 0.9445 (3) | 0.07900 (12) | 0.88651 (9) | 0.0238 (6) | |
H28A | 1.0134 | 0.0990 | 0.9050 | 0.029* | |
H28B | 0.9710 | 0.0399 | 0.8850 | 0.029* | |
C29 | 0.9314 (3) | 0.10303 (13) | 0.84070 (10) | 0.0287 (7) | |
H29A | 1.0127 | 0.0997 | 0.8290 | 0.043* | |
H29B | 0.9078 | 0.1421 | 0.8417 | 0.043* | |
H29C | 0.8654 | 0.0829 | 0.8217 | 0.043* | |
C30 | 0.7136 (2) | 0.05196 (11) | 0.88175 (9) | 0.0209 (6) | |
H30A | 0.6396 | 0.0527 | 0.8983 | 0.025* | |
H30B | 0.6900 | 0.0730 | 0.8543 | 0.025* | |
C31 | 0.7391 (3) | −0.00753 (12) | 0.86993 (10) | 0.0277 (7) | |
H31A | 0.6630 | −0.0230 | 0.8527 | 0.042* | |
H31B | 0.7602 | −0.0292 | 0.8968 | 0.042* | |
H31C | 0.8104 | −0.0088 | 0.8527 | 0.042* | |
C32 | 0.7783 (3) | 0.13290 (11) | 0.68557 (10) | 0.0286 (7) | |
H32A | 0.7592 | 0.1596 | 0.6612 | 0.034* | |
H32B | 0.7058 | 0.1334 | 0.7028 | 0.034* | |
C33 | 0.8963 (3) | 0.15232 (13) | 0.71479 (11) | 0.0390 (8) | |
H33A | 0.8818 | 0.1895 | 0.7257 | 0.059* | |
H33B | 0.9685 | 0.1530 | 0.6980 | 0.059* | |
H33C | 0.9148 | 0.1270 | 0.7396 | 0.059* | |
C34 | 0.6586 (3) | 0.05865 (13) | 0.64267 (10) | 0.0261 (7) | |
H34A | 0.6632 | 0.0195 | 0.6337 | 0.031* | |
H34B | 0.5958 | 0.0610 | 0.6637 | 0.031* | |
C35 | 0.6103 (3) | 0.09240 (15) | 0.60286 (11) | 0.0425 (9) | |
H35A | 0.5267 | 0.0785 | 0.5901 | 0.064* | |
H35B | 0.6699 | 0.0895 | 0.5812 | 0.064* | |
H35C | 0.6027 | 0.1312 | 0.6114 | 0.064* | |
C36 | 0.8875 (3) | 0.07781 (12) | 0.63492 (10) | 0.0237 (6) | |
H36A | 0.8695 | 0.1103 | 0.6155 | 0.028* | |
H36B | 0.9720 | 0.0836 | 0.6522 | 0.028* | |
C37 | 0.8940 (3) | 0.02714 (12) | 0.60673 (11) | 0.0351 (8) | |
H37A | 0.9596 | 0.0324 | 0.5875 | 0.053* | |
H37B | 0.8114 | 0.0213 | 0.5889 | 0.053* | |
H37C | 0.9153 | −0.0051 | 0.6255 | 0.053* | |
C38 | 0.8278 (3) | 0.03316 (11) | 0.70203 (9) | 0.0221 (6) | |
H38A | 0.8297 | −0.0038 | 0.6883 | 0.026* | |
H38B | 0.9153 | 0.0418 | 0.7157 | 0.026* | |
C39 | 0.7421 (3) | 0.03053 (12) | 0.73767 (9) | 0.0249 (7) | |
H39A | 0.7740 | 0.0024 | 0.7592 | 0.037* | |
H39B | 0.6555 | 0.0209 | 0.7247 | 0.037* | |
H39C | 0.7413 | 0.0666 | 0.7521 | 0.037* | |
C40 | 0.2380 (3) | 0.26774 (11) | 0.59912 (9) | 0.0217 (6) | |
H40A | 0.1476 | 0.2580 | 0.5903 | 0.026* | |
H40B | 0.2866 | 0.2543 | 0.5759 | 0.026* | |
C41 | 0.2490 (3) | 0.33042 (11) | 0.60145 (10) | 0.0275 (7) | |
H41A | 0.2169 | 0.3463 | 0.5728 | 0.041* | |
H41B | 0.3383 | 0.3408 | 0.6094 | 0.041* | |
H41C | 0.1987 | 0.3445 | 0.6236 | 0.041* | |
C42 | 0.4186 (3) | 0.25581 (11) | 0.65977 (9) | 0.0204 (6) | |
H42A | 0.4143 | 0.2944 | 0.6702 | 0.024* | |
H42B | 0.4488 | 0.2325 | 0.6855 | 0.024* | |
C43 | 0.5159 (3) | 0.25307 (12) | 0.62794 (10) | 0.0253 (7) | |
H43A | 0.5983 | 0.2661 | 0.6425 | 0.038* | |
H43B | 0.4882 | 0.2765 | 0.6025 | 0.038* | |
H43C | 0.5240 | 0.2148 | 0.6182 | 0.038* | |
C44 | 0.2878 (3) | 0.17594 (11) | 0.63136 (9) | 0.0202 (6) | |
H44A | 0.3467 | 0.1699 | 0.6094 | 0.024* | |
H44B | 0.3230 | 0.1561 | 0.6584 | 0.024* | |
C45 | 0.1602 (3) | 0.15043 (12) | 0.61419 (10) | 0.0277 (7) | |
H45A | 0.1714 | 0.1109 | 0.6089 | 0.041* | |
H45B | 0.1256 | 0.1686 | 0.5867 | 0.041* | |
H45C | 0.1013 | 0.1553 | 0.6359 | 0.041* | |
C46 | 0.1957 (3) | 0.25081 (11) | 0.67494 (9) | 0.0204 (6) | |
H46A | 0.1078 | 0.2414 | 0.6621 | 0.024* | |
H46B | 0.1985 | 0.2911 | 0.6804 | 0.024* | |
C47 | 0.2252 (3) | 0.22099 (13) | 0.71881 (9) | 0.0282 (7) | |
H47A | 0.1642 | 0.2325 | 0.7384 | 0.042* | |
H47B | 0.3116 | 0.2303 | 0.7322 | 0.042* | |
H47C | 0.2186 | 0.1810 | 0.7141 | 0.042* | |
C48 | 0.9336 (3) | 0.34549 (11) | 0.68220 (10) | 0.0224 (6) | |
H48A | 0.9333 | 0.3177 | 0.6586 | 0.027* | |
H48B | 1.0218 | 0.3594 | 0.6891 | 0.027* | |
C49 | 0.8974 (3) | 0.31689 (13) | 0.72248 (11) | 0.0346 (8) | |
H49A | 0.9575 | 0.2868 | 0.7310 | 0.052* | |
H49B | 0.8112 | 0.3018 | 0.7160 | 0.052* | |
H49C | 0.9002 | 0.3435 | 0.7466 | 0.052* | |
C50 | 0.9117 (3) | 0.42265 (12) | 0.62942 (11) | 0.0316 (7) | |
H50A | 0.8655 | 0.4575 | 0.6216 | 0.038* | |
H50B | 0.9998 | 0.4325 | 0.6418 | 0.038* | |
C51 | 0.9164 (3) | 0.38928 (15) | 0.58799 (11) | 0.0436 (9) | |
H51A | 0.9585 | 0.4109 | 0.5672 | 0.065* | |
H51B | 0.8296 | 0.3803 | 0.5748 | 0.065* | |
H51C | 0.9640 | 0.3551 | 0.5952 | 0.065* | |
C52 | 0.7181 (2) | 0.37066 (11) | 0.64618 (9) | 0.0187 (6) | |
H52A | 0.7305 | 0.3409 | 0.6251 | 0.022* | |
H52B | 0.6787 | 0.3538 | 0.6704 | 0.022* | |
C53 | 0.6266 (3) | 0.41277 (11) | 0.62338 (9) | 0.0239 (6) | |
H53A | 0.5463 | 0.3945 | 0.6123 | 0.036* | |
H53B | 0.6636 | 0.4293 | 0.5989 | 0.036* | |
H53C | 0.6107 | 0.4417 | 0.6442 | 0.036* | |
C54 | 0.8305 (3) | 0.43425 (11) | 0.70084 (10) | 0.0264 (7) | |
H54A | 0.7841 | 0.4156 | 0.7225 | 0.032* | |
H54B | 0.7766 | 0.4651 | 0.6880 | 0.032* | |
C55 | 0.9534 (3) | 0.45810 (13) | 0.72465 (12) | 0.0390 (9) | |
H55A | 0.9336 | 0.4838 | 0.7474 | 0.058* | |
H55B | 0.9991 | 0.4778 | 0.7037 | 0.058* | |
H55C | 1.0068 | 0.4281 | 0.7382 | 0.058* | |
C56 | 0.7984 (3) | 0.23603 (11) | 0.57565 (11) | 0.0260 (7) | |
C57 | 0.7131 (3) | 0.24019 (13) | 0.53418 (10) | 0.0315 (7) | |
H57A | 0.6443 | 0.2131 | 0.5340 | 0.047* | |
H57B | 0.7611 | 0.2327 | 0.5097 | 0.047* | |
H57C | 0.6770 | 0.2775 | 0.5312 | 0.047* | |
C58 | 0.1060 (3) | 0.23411 (13) | 0.49497 (10) | 0.0283 (7) | |
C59 | 0.2131 (3) | 0.26719 (12) | 0.48391 (10) | 0.0276 (7) | |
H59A | 0.1912 | 0.3065 | 0.4845 | 0.041* | |
H59B | 0.2315 | 0.2572 | 0.4545 | 0.041* | |
H59C | 0.2882 | 0.2600 | 0.5053 | 0.041* | |
H2 | 0.651 (3) | 0.2495 (15) | 0.7726 (12) | 0.042 (11)* | |
H1 | 0.626 (3) | 0.1973 (15) | 0.7680 (12) | 0.049 (12)* | |
H3 | 0.509 (4) | 0.2647 (15) | 0.9402 (12) | 0.045 (13)* | |
H4 | 0.513 (4) | 0.2140 (16) | 0.9408 (13) | 0.053 (14)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mo1 | 0.01599 (12) | 0.01688 (12) | 0.01367 (12) | 0.00275 (9) | 0.00102 (10) | 0.00122 (9) |
Mo2 | 0.01467 (12) | 0.01537 (11) | 0.01358 (12) | 0.00139 (9) | 0.00144 (9) | 0.00140 (9) |
Mo3 | 0.01375 (12) | 0.01466 (11) | 0.01207 (12) | −0.00213 (9) | 0.00124 (9) | 0.00040 (9) |
Mo4 | 0.01333 (12) | 0.01456 (11) | 0.01234 (12) | −0.00232 (9) | 0.00151 (9) | 0.00028 (9) |
K1 | 0.0166 (3) | 0.0194 (3) | 0.0225 (3) | −0.0005 (2) | 0.0027 (3) | 0.0027 (2) |
O1 | 0.0187 (10) | 0.0201 (10) | 0.0159 (10) | 0.0014 (8) | 0.0032 (8) | 0.0000 (8) |
O2 | 0.0178 (10) | 0.0181 (9) | 0.0159 (10) | 0.0006 (8) | 0.0051 (8) | 0.0013 (8) |
O3 | 0.0184 (10) | 0.0177 (9) | 0.0138 (10) | −0.0018 (8) | 0.0009 (8) | 0.0007 (8) |
O4 | 0.0142 (10) | 0.0203 (9) | 0.0151 (10) | −0.0012 (8) | 0.0024 (8) | 0.0015 (8) |
O5 | 0.0161 (10) | 0.0190 (9) | 0.0180 (10) | 0.0025 (8) | 0.0015 (8) | 0.0028 (8) |
O6 | 0.0189 (10) | 0.0199 (10) | 0.0157 (10) | 0.0032 (8) | 0.0016 (8) | −0.0007 (8) |
O7 | 0.0242 (11) | 0.0232 (10) | 0.0184 (10) | 0.0027 (8) | 0.0015 (8) | −0.0001 (8) |
O8 | 0.0208 (10) | 0.0202 (10) | 0.0173 (10) | −0.0007 (8) | 0.0018 (8) | 0.0014 (8) |
O9 | 0.0221 (10) | 0.0202 (10) | 0.0131 (10) | 0.0055 (8) | 0.0020 (8) | 0.0010 (8) |
O10 | 0.0330 (12) | 0.0297 (11) | 0.0155 (10) | 0.0052 (9) | 0.0010 (9) | 0.0048 (9) |
O11 | 0.0210 (10) | 0.0269 (11) | 0.0174 (11) | 0.0053 (8) | 0.0005 (8) | −0.0012 (8) |
O12 | 0.0260 (12) | 0.0507 (14) | 0.0276 (12) | 0.0136 (11) | 0.0031 (10) | −0.0085 (10) |
O13 | 0.0162 (10) | 0.0196 (9) | 0.0177 (10) | 0.0020 (8) | 0.0031 (8) | 0.0007 (8) |
O14 | 0.0189 (10) | 0.0330 (11) | 0.0229 (11) | 0.0044 (9) | 0.0074 (9) | −0.0016 (9) |
O15 | 0.0168 (10) | 0.0221 (10) | 0.0155 (10) | 0.0014 (8) | 0.0019 (8) | 0.0023 (8) |
O16 | 0.0207 (10) | 0.0331 (11) | 0.0165 (11) | −0.0012 (9) | −0.0023 (9) | −0.0004 (8) |
O17 | 0.0129 (9) | 0.0176 (9) | 0.0159 (10) | −0.0023 (7) | 0.0004 (8) | −0.0006 (7) |
O18 | 0.0169 (10) | 0.0196 (9) | 0.0132 (9) | −0.0043 (8) | 0.0013 (8) | −0.0015 (7) |
O19 | 0.0201 (10) | 0.0171 (9) | 0.0182 (10) | −0.0023 (8) | 0.0025 (8) | 0.0005 (8) |
O20 | 0.0181 (10) | 0.0181 (9) | 0.0176 (10) | −0.0008 (8) | 0.0012 (8) | 0.0000 (8) |
O21 | 0.0168 (10) | 0.0187 (9) | 0.0138 (10) | −0.0036 (8) | 0.0000 (8) | 0.0003 (7) |
O22 | 0.0381 (13) | 0.0288 (11) | 0.0160 (11) | −0.0147 (10) | −0.0024 (9) | −0.0018 (9) |
O23 | 0.0150 (10) | 0.0247 (10) | 0.0138 (10) | −0.0040 (8) | 0.0021 (8) | 0.0022 (8) |
O24 | 0.0207 (11) | 0.0296 (11) | 0.0182 (10) | −0.0038 (9) | 0.0057 (9) | −0.0022 (8) |
O25 | 0.0182 (10) | 0.0193 (9) | 0.0146 (10) | −0.0027 (8) | 0.0030 (8) | 0.0011 (8) |
O26 | 0.0202 (10) | 0.0250 (10) | 0.0199 (11) | 0.0001 (8) | 0.0083 (8) | 0.0042 (8) |
O27 | 0.0164 (10) | 0.0223 (10) | 0.0139 (10) | −0.0027 (8) | 0.0009 (8) | −0.0007 (8) |
O28 | 0.0206 (11) | 0.0394 (12) | 0.0167 (11) | −0.0013 (9) | −0.0032 (9) | −0.0013 (9) |
O29 | 0.0272 (13) | 0.0272 (12) | 0.0385 (14) | −0.0011 (10) | 0.0054 (11) | −0.0017 (11) |
O30 | 0.0367 (14) | 0.0193 (12) | 0.0306 (13) | 0.0007 (11) | 0.0111 (11) | 0.0028 (11) |
N1 | 0.0182 (13) | 0.0214 (13) | 0.0439 (17) | −0.0048 (10) | 0.0030 (12) | −0.0010 (11) |
N2 | 0.0157 (12) | 0.0203 (12) | 0.0208 (13) | −0.0023 (10) | −0.0007 (10) | −0.0023 (10) |
N3 | 0.0121 (11) | 0.0190 (11) | 0.0222 (13) | 0.0000 (9) | 0.0010 (10) | 0.0004 (9) |
N4 | 0.0181 (12) | 0.0172 (11) | 0.0150 (12) | 0.0004 (9) | 0.0023 (10) | −0.0005 (9) |
N5 | 0.0138 (12) | 0.0169 (11) | 0.0264 (14) | −0.0013 (9) | 0.0035 (10) | −0.0020 (10) |
N6 | 0.0380 (17) | 0.0356 (16) | 0.0345 (17) | 0.0028 (13) | 0.0011 (14) | −0.0034 (13) |
N7 | 0.0385 (18) | 0.0516 (19) | 0.0418 (19) | −0.0076 (15) | −0.0042 (15) | 0.0065 (15) |
C1 | 0.0132 (14) | 0.0152 (13) | 0.0224 (15) | 0.0047 (11) | −0.0012 (12) | 0.0014 (11) |
C2 | 0.0133 (14) | 0.0207 (14) | 0.0185 (14) | 0.0007 (11) | 0.0029 (11) | 0.0015 (11) |
C3 | 0.0112 (13) | 0.0158 (13) | 0.0182 (15) | −0.0039 (10) | 0.0004 (11) | −0.0031 (11) |
C4 | 0.0221 (16) | 0.0242 (15) | 0.0219 (16) | 0.0023 (12) | 0.0018 (13) | −0.0014 (12) |
C5 | 0.0225 (16) | 0.0274 (15) | 0.0171 (15) | 0.0031 (12) | −0.0009 (12) | −0.0010 (12) |
C6 | 0.0139 (14) | 0.0263 (15) | 0.0196 (15) | −0.0006 (12) | 0.0001 (12) | 0.0015 (12) |
C7 | 0.0141 (14) | 0.0219 (14) | 0.0165 (15) | −0.0051 (11) | 0.0009 (12) | −0.0004 (11) |
C8 | 0.0190 (15) | 0.0193 (14) | 0.0172 (15) | −0.0028 (11) | 0.0016 (12) | 0.0018 (11) |
C9 | 0.0197 (15) | 0.0130 (13) | 0.0198 (15) | −0.0005 (11) | 0.0002 (12) | 0.0018 (11) |
C10 | 0.0181 (14) | 0.0145 (13) | 0.0169 (15) | 0.0002 (11) | 0.0004 (12) | 0.0000 (11) |
C11 | 0.0202 (15) | 0.0207 (14) | 0.0180 (15) | 0.0014 (11) | 0.0034 (12) | −0.0005 (11) |
C12 | 0.0109 (13) | 0.0196 (14) | 0.0208 (15) | 0.0050 (11) | 0.0022 (11) | 0.0049 (11) |
C13 | 0.0200 (15) | 0.0133 (13) | 0.0188 (15) | 0.0001 (11) | 0.0023 (12) | 0.0010 (11) |
C14 | 0.0190 (14) | 0.0170 (13) | 0.0163 (14) | −0.0017 (11) | 0.0003 (11) | −0.0002 (11) |
C15 | 0.0174 (14) | 0.0181 (13) | 0.0183 (15) | 0.0025 (11) | 0.0016 (12) | 0.0035 (11) |
C16 | 0.036 (2) | 0.0283 (17) | 0.048 (2) | −0.0044 (15) | −0.0048 (17) | 0.0034 (15) |
C17 | 0.045 (2) | 0.037 (2) | 0.045 (2) | −0.0047 (16) | −0.0037 (18) | −0.0030 (16) |
C18 | 0.042 (2) | 0.042 (2) | 0.035 (2) | −0.0055 (16) | −0.0104 (16) | 0.0107 (16) |
C19 | 0.065 (3) | 0.058 (2) | 0.030 (2) | −0.013 (2) | 0.0073 (19) | 0.0034 (17) |
C20 | 0.0158 (16) | 0.0373 (19) | 0.060 (2) | −0.0063 (14) | 0.0025 (16) | −0.0100 (17) |
C21 | 0.0259 (19) | 0.072 (3) | 0.059 (3) | −0.0060 (18) | 0.0179 (18) | −0.016 (2) |
C22 | 0.0163 (15) | 0.0360 (17) | 0.0273 (17) | −0.0022 (13) | 0.0008 (13) | 0.0004 (13) |
C23 | 0.0312 (18) | 0.0329 (18) | 0.045 (2) | 0.0037 (14) | 0.0024 (16) | 0.0129 (15) |
C24 | 0.0329 (18) | 0.0156 (14) | 0.0275 (17) | 0.0023 (12) | 0.0001 (14) | −0.0019 (12) |
C25 | 0.055 (2) | 0.0248 (16) | 0.0298 (18) | −0.0110 (15) | 0.0004 (16) | −0.0055 (14) |
C26 | 0.0238 (16) | 0.0225 (15) | 0.0227 (16) | −0.0023 (12) | −0.0042 (13) | 0.0007 (12) |
C27 | 0.0320 (18) | 0.0271 (16) | 0.0271 (17) | −0.0073 (14) | 0.0033 (14) | 0.0012 (13) |
C28 | 0.0119 (14) | 0.0295 (16) | 0.0291 (17) | −0.0033 (12) | −0.0002 (12) | 0.0000 (13) |
C29 | 0.0185 (15) | 0.0416 (18) | 0.0264 (17) | −0.0077 (14) | 0.0037 (13) | −0.0031 (14) |
C30 | 0.0112 (14) | 0.0264 (15) | 0.0241 (16) | −0.0044 (12) | −0.0012 (12) | −0.0056 (12) |
C31 | 0.0240 (16) | 0.0269 (16) | 0.0319 (18) | −0.0047 (13) | 0.0024 (14) | −0.0070 (13) |
C32 | 0.0306 (17) | 0.0196 (15) | 0.0374 (19) | 0.0025 (13) | 0.0110 (15) | 0.0029 (13) |
C33 | 0.045 (2) | 0.0316 (18) | 0.043 (2) | −0.0156 (16) | 0.0146 (17) | −0.0115 (15) |
C34 | 0.0115 (14) | 0.0355 (17) | 0.0299 (17) | −0.0012 (13) | −0.0022 (12) | 0.0042 (14) |
C35 | 0.0288 (19) | 0.055 (2) | 0.041 (2) | 0.0053 (17) | −0.0090 (16) | 0.0124 (17) |
C36 | 0.0159 (15) | 0.0267 (15) | 0.0295 (17) | 0.0000 (12) | 0.0062 (13) | 0.0048 (13) |
C37 | 0.038 (2) | 0.0271 (16) | 0.043 (2) | 0.0026 (14) | 0.0165 (16) | 0.0001 (15) |
C38 | 0.0217 (15) | 0.0187 (14) | 0.0243 (16) | 0.0003 (12) | −0.0024 (12) | 0.0042 (12) |
C39 | 0.0268 (17) | 0.0227 (15) | 0.0244 (16) | −0.0006 (12) | 0.0002 (13) | −0.0005 (12) |
C40 | 0.0238 (16) | 0.0277 (15) | 0.0129 (14) | 0.0020 (12) | −0.0002 (12) | 0.0021 (12) |
C41 | 0.0329 (18) | 0.0258 (16) | 0.0236 (16) | 0.0064 (13) | 0.0025 (14) | 0.0083 (13) |
C42 | 0.0184 (15) | 0.0223 (14) | 0.0192 (15) | −0.0029 (11) | −0.0016 (12) | −0.0001 (11) |
C43 | 0.0209 (16) | 0.0246 (15) | 0.0308 (17) | −0.0040 (12) | 0.0050 (13) | −0.0038 (13) |
C44 | 0.0213 (15) | 0.0190 (14) | 0.0208 (15) | −0.0007 (11) | 0.0038 (12) | −0.0018 (11) |
C45 | 0.0253 (17) | 0.0263 (16) | 0.0318 (18) | −0.0069 (13) | 0.0057 (14) | −0.0036 (13) |
C46 | 0.0203 (15) | 0.0222 (14) | 0.0194 (15) | 0.0060 (12) | 0.0058 (12) | 0.0005 (11) |
C47 | 0.0303 (18) | 0.0349 (17) | 0.0209 (16) | 0.0078 (14) | 0.0088 (14) | 0.0065 (13) |
C48 | 0.0164 (15) | 0.0169 (14) | 0.0341 (18) | 0.0040 (11) | 0.0038 (13) | −0.0011 (12) |
C49 | 0.0296 (18) | 0.0318 (17) | 0.043 (2) | 0.0105 (14) | 0.0064 (15) | 0.0111 (15) |
C50 | 0.0234 (17) | 0.0289 (16) | 0.043 (2) | −0.0065 (13) | 0.0076 (15) | 0.0123 (14) |
C51 | 0.040 (2) | 0.062 (2) | 0.032 (2) | 0.0040 (18) | 0.0176 (17) | 0.0150 (17) |
C52 | 0.0149 (14) | 0.0190 (14) | 0.0221 (15) | −0.0031 (11) | 0.0025 (12) | −0.0055 (11) |
C53 | 0.0211 (16) | 0.0217 (15) | 0.0277 (17) | −0.0002 (12) | −0.0007 (13) | −0.0013 (12) |
C54 | 0.0215 (16) | 0.0205 (14) | 0.0352 (18) | 0.0043 (12) | −0.0037 (13) | −0.0115 (13) |
C55 | 0.0303 (18) | 0.0303 (17) | 0.052 (2) | 0.0030 (14) | −0.0107 (16) | −0.0150 (16) |
C56 | 0.0239 (17) | 0.0206 (15) | 0.0355 (19) | 0.0024 (12) | 0.0109 (15) | 0.0004 (13) |
C57 | 0.0285 (18) | 0.0345 (17) | 0.0308 (18) | 0.0027 (14) | 0.0014 (14) | −0.0013 (14) |
C58 | 0.0340 (19) | 0.0296 (16) | 0.0189 (16) | 0.0039 (15) | −0.0046 (14) | 0.0011 (13) |
C59 | 0.0318 (18) | 0.0290 (16) | 0.0221 (16) | −0.0001 (13) | 0.0042 (14) | 0.0031 (13) |
Mo1—O7 | 1.6935 (19) | C19—H19C | 0.9800 |
Mo1—O5 | 1.9459 (18) | C20—C21 | 1.526 (5) |
Mo1—O6 | 1.9549 (18) | C20—H20A | 0.9900 |
Mo1—O11 | 2.0867 (18) | C20—H20B | 0.9900 |
Mo1—O9 | 2.0997 (17) | C21—H21A | 0.9800 |
Mo1—O1 | 2.3405 (18) | C21—H21B | 0.9800 |
Mo1—Mo2 | 2.5522 (4) | C21—H21C | 0.9800 |
Mo2—O8 | 1.6993 (18) | C22—C23 | 1.511 (4) |
Mo2—O6 | 1.9317 (18) | C22—H22A | 0.9900 |
Mo2—O5 | 1.9366 (17) | C22—H22B | 0.9900 |
Mo2—O15 | 2.1015 (18) | C23—H23A | 0.9800 |
Mo2—O13 | 2.1356 (17) | C23—H23B | 0.9800 |
Mo2—O2 | 2.3023 (17) | C23—H23C | 0.9800 |
Mo2—K1 | 3.8744 (6) | C24—C25 | 1.513 (4) |
Mo3—O19 | 1.6947 (18) | C24—H24A | 0.9900 |
Mo3—O17 | 1.9416 (17) | C24—H24B | 0.9900 |
Mo3—O18 | 1.9506 (17) | C25—H25A | 0.9800 |
Mo3—O23 | 2.0941 (18) | C25—H25B | 0.9800 |
Mo3—O21 | 2.1134 (17) | C25—H25C | 0.9800 |
Mo3—O3 | 2.3304 (17) | C26—C27 | 1.520 (4) |
Mo3—Mo4 | 2.5526 (4) | C26—H26A | 0.9900 |
Mo4—O20 | 1.6960 (17) | C26—H26B | 0.9900 |
Mo4—O18 | 1.9360 (17) | C27—H27A | 0.9800 |
Mo4—O17 | 1.9415 (17) | C27—H27B | 0.9800 |
Mo4—O27 | 2.0990 (18) | C27—H27C | 0.9800 |
Mo4—O25 | 2.1167 (18) | C28—C29 | 1.515 (4) |
Mo4—O4 | 2.3036 (17) | C28—H28A | 0.9900 |
Mo4—K1 | 3.8212 (6) | C28—H28B | 0.9900 |
K1—O30 | 2.779 (2) | C29—H29A | 0.9800 |
K1—O17 | 2.8087 (18) | C29—H29B | 0.9800 |
K1—O29 | 2.826 (2) | C29—H29C | 0.9800 |
K1—O13 | 2.8334 (18) | C30—C31 | 1.518 (4) |
K1—O2 | 2.9077 (18) | C30—H30A | 0.9900 |
K1—O25 | 2.9165 (18) | C30—H30B | 0.9900 |
K1—O4 | 2.9885 (18) | C31—H31A | 0.9800 |
K1—O5 | 3.0786 (18) | C31—H31B | 0.9800 |
K1—C3 | 3.293 (3) | C31—H31C | 0.9800 |
K1—C1 | 3.339 (3) | C32—C33 | 1.516 (4) |
K1—H2 | 2.97 (4) | C32—H32A | 0.9900 |
K1—H1 | 2.99 (4) | C32—H32B | 0.9900 |
K1—H4 | 3.09 (4) | C33—H33A | 0.9800 |
O1—C1 | 1.257 (3) | C33—H33B | 0.9800 |
O2—C1 | 1.267 (3) | C33—H33C | 0.9800 |
O3—C3 | 1.261 (3) | C34—C35 | 1.505 (4) |
O4—C3 | 1.271 (3) | C34—H34A | 0.9900 |
O9—C6 | 1.308 (3) | C34—H34B | 0.9900 |
O10—C6 | 1.230 (3) | C35—H35A | 0.9800 |
O11—C4 | 1.312 (3) | C35—H35B | 0.9800 |
O12—C4 | 1.222 (3) | C35—H35C | 0.9800 |
O13—C7 | 1.296 (3) | C36—C37 | 1.509 (4) |
O14—C7 | 1.233 (3) | C36—H36A | 0.9900 |
O15—C9 | 1.299 (3) | C36—H36B | 0.9900 |
O16—C9 | 1.231 (3) | C37—H37A | 0.9800 |
O21—C15 | 1.316 (3) | C37—H37B | 0.9800 |
O22—C15 | 1.219 (3) | C37—H37C | 0.9800 |
O23—C13 | 1.308 (3) | C38—C39 | 1.516 (4) |
O24—C13 | 1.227 (3) | C38—H38A | 0.9900 |
O25—C12 | 1.293 (3) | C38—H38B | 0.9900 |
O26—C12 | 1.241 (3) | C39—H39A | 0.9800 |
O27—C10 | 1.299 (3) | C39—H39B | 0.9800 |
O28—C10 | 1.230 (3) | C39—H39C | 0.9800 |
O29—H2 | 0.83 (4) | C40—C41 | 1.522 (4) |
O29—H1 | 0.85 (4) | C40—H40A | 0.9900 |
O30—H3 | 0.75 (4) | C40—H40B | 0.9900 |
O30—H4 | 0.74 (4) | C41—H41A | 0.9800 |
N1—C22 | 1.508 (4) | C41—H41B | 0.9800 |
N1—C20 | 1.521 (4) | C41—H41C | 0.9800 |
N1—C18 | 1.529 (4) | C42—C43 | 1.515 (4) |
N1—C16 | 1.534 (4) | C42—H42A | 0.9900 |
N2—C24 | 1.520 (3) | C42—H42B | 0.9900 |
N2—C28 | 1.523 (3) | C43—H43A | 0.9800 |
N2—C26 | 1.527 (3) | C43—H43B | 0.9800 |
N2—C30 | 1.531 (3) | C43—H43C | 0.9800 |
N3—C32 | 1.520 (3) | C44—C45 | 1.517 (4) |
N3—C36 | 1.520 (3) | C44—H44A | 0.9900 |
N3—C38 | 1.522 (3) | C44—H44B | 0.9900 |
N3—C34 | 1.522 (3) | C45—H45A | 0.9800 |
N4—C42 | 1.520 (3) | C45—H45B | 0.9800 |
N4—C44 | 1.521 (3) | C45—H45C | 0.9800 |
N4—C40 | 1.522 (3) | C46—C47 | 1.527 (4) |
N4—C46 | 1.524 (3) | C46—H46A | 0.9900 |
N5—C54 | 1.515 (3) | C46—H46B | 0.9900 |
N5—C50 | 1.524 (4) | C47—H47A | 0.9800 |
N5—C48 | 1.525 (3) | C47—H47B | 0.9800 |
N5—C52 | 1.528 (3) | C47—H47C | 0.9800 |
N6—C56 | 1.144 (4) | C48—C49 | 1.513 (4) |
N7—C58 | 1.142 (4) | C48—H48A | 0.9900 |
C1—C2 | 1.546 (4) | C48—H48B | 0.9900 |
C2—C3 | 1.531 (3) | C49—H49A | 0.9800 |
C2—H2A | 0.9900 | C49—H49B | 0.9800 |
C2—H2B | 0.9900 | C49—H49C | 0.9800 |
C4—C5 | 1.523 (4) | C50—C51 | 1.516 (5) |
C5—C6 | 1.522 (4) | C50—H50A | 0.9900 |
C5—H5A | 0.9900 | C50—H50B | 0.9900 |
C5—H5B | 0.9900 | C51—H51A | 0.9800 |
C7—C8 | 1.531 (4) | C51—H51B | 0.9800 |
C8—C9 | 1.529 (4) | C51—H51C | 0.9800 |
C8—H8A | 0.9900 | C52—C53 | 1.514 (4) |
C8—H8B | 0.9900 | C52—H52A | 0.9900 |
C10—C11 | 1.530 (4) | C52—H52B | 0.9900 |
C11—C12 | 1.523 (4) | C53—H53A | 0.9800 |
C11—H11A | 0.9900 | C53—H53B | 0.9800 |
C11—H11B | 0.9900 | C53—H53C | 0.9800 |
C13—C14 | 1.531 (4) | C54—C55 | 1.522 (4) |
C14—C15 | 1.522 (4) | C54—H54A | 0.9900 |
C14—H14A | 0.9900 | C54—H54B | 0.9900 |
C14—H14B | 0.9900 | C55—H55A | 0.9800 |
C16—C17 | 1.507 (5) | C55—H55B | 0.9800 |
C16—H16A | 0.9900 | C55—H55C | 0.9800 |
C16—H16B | 0.9900 | C56—C57 | 1.467 (4) |
C17—H17A | 0.9800 | C57—H57A | 0.9800 |
C17—H17B | 0.9800 | C57—H57B | 0.9800 |
C17—H17C | 0.9800 | C57—H57C | 0.9800 |
C18—C19 | 1.524 (5) | C58—C59 | 1.466 (4) |
C18—H18A | 0.9900 | C59—H59A | 0.9800 |
C18—H18B | 0.9900 | C59—H59B | 0.9800 |
C19—H19A | 0.9800 | C59—H59C | 0.9800 |
C19—H19B | 0.9800 | ||
O7—Mo1—O5 | 103.45 (8) | O10—C6—O9 | 122.3 (3) |
O7—Mo1—O6 | 104.15 (8) | O10—C6—C5 | 120.1 (2) |
O5—Mo1—O6 | 95.79 (7) | O9—C6—C5 | 117.6 (2) |
O7—Mo1—O11 | 94.90 (8) | O14—C7—O13 | 122.8 (2) |
O5—Mo1—O11 | 159.82 (7) | O14—C7—C8 | 119.5 (2) |
O6—Mo1—O11 | 87.65 (7) | O13—C7—C8 | 117.7 (2) |
O7—Mo1—O9 | 97.66 (8) | C9—C8—C7 | 114.3 (2) |
O5—Mo1—O9 | 84.67 (7) | C9—C8—H8A | 108.7 |
O6—Mo1—O9 | 157.40 (7) | C7—C8—H8A | 108.7 |
O11—Mo1—O9 | 84.65 (7) | C9—C8—H8B | 108.7 |
O7—Mo1—O1 | 174.01 (8) | C7—C8—H8B | 108.7 |
O5—Mo1—O1 | 81.29 (7) | H8A—C8—H8B | 107.6 |
O6—Mo1—O1 | 78.76 (7) | O16—C9—O15 | 123.3 (3) |
O11—Mo1—O1 | 79.90 (7) | O16—C9—C8 | 118.6 (2) |
O9—Mo1—O1 | 78.99 (7) | O15—C9—C8 | 118.1 (2) |
O7—Mo1—Mo2 | 101.01 (6) | O28—C10—O27 | 123.4 (2) |
O5—Mo1—Mo2 | 48.74 (5) | O28—C10—C11 | 119.3 (2) |
O6—Mo1—Mo2 | 48.56 (5) | O27—C10—C11 | 117.3 (2) |
O11—Mo1—Mo2 | 135.78 (5) | C12—C11—C10 | 114.9 (2) |
O9—Mo1—Mo2 | 132.59 (5) | C12—C11—H11A | 108.5 |
O1—Mo1—Mo2 | 84.86 (4) | C10—C11—H11A | 108.5 |
O8—Mo2—O6 | 104.19 (8) | C12—C11—H11B | 108.5 |
O8—Mo2—O5 | 104.85 (8) | C10—C11—H11B | 108.5 |
O6—Mo2—O5 | 96.86 (7) | H11A—C11—H11B | 107.5 |
O8—Mo2—O15 | 95.81 (8) | O26—C12—O25 | 122.1 (2) |
O6—Mo2—O15 | 87.47 (7) | O26—C12—C11 | 119.3 (2) |
O5—Mo2—O15 | 157.06 (7) | O25—C12—C11 | 118.6 (2) |
O8—Mo2—O13 | 93.49 (8) | O24—C13—O23 | 122.6 (2) |
O6—Mo2—O13 | 160.96 (7) | O24—C13—C14 | 120.5 (2) |
O5—Mo2—O13 | 85.16 (7) | O23—C13—C14 | 116.9 (2) |
O15—Mo2—O13 | 83.71 (7) | C15—C14—C13 | 113.7 (2) |
O8—Mo2—O2 | 170.03 (8) | C15—C14—H14A | 108.8 |
O6—Mo2—O2 | 83.75 (7) | C13—C14—H14A | 108.8 |
O5—Mo2—O2 | 79.78 (7) | C15—C14—H14B | 108.8 |
O15—Mo2—O2 | 78.31 (7) | C13—C14—H14B | 108.8 |
O13—Mo2—O2 | 77.97 (6) | H14A—C14—H14B | 107.7 |
O8—Mo2—Mo1 | 102.18 (6) | O22—C15—O21 | 122.5 (2) |
O6—Mo2—Mo1 | 49.35 (5) | O22—C15—C14 | 121.1 (2) |
O5—Mo2—Mo1 | 49.06 (5) | O21—C15—C14 | 116.4 (2) |
O15—Mo2—Mo1 | 135.98 (5) | C17—C16—N1 | 115.5 (3) |
O13—Mo2—Mo1 | 133.91 (5) | C17—C16—H16A | 108.4 |
O2—Mo2—Mo1 | 87.55 (4) | N1—C16—H16A | 108.4 |
O8—Mo2—K1 | 127.85 (6) | C17—C16—H16B | 108.4 |
O6—Mo2—K1 | 122.53 (5) | N1—C16—H16B | 108.4 |
O5—Mo2—K1 | 51.78 (5) | H16A—C16—H16B | 107.5 |
O15—Mo2—K1 | 107.23 (5) | C16—C17—H17A | 109.5 |
O13—Mo2—K1 | 45.77 (5) | C16—C17—H17B | 109.5 |
O2—Mo2—K1 | 48.35 (4) | H17A—C17—H17B | 109.5 |
Mo1—Mo2—K1 | 92.746 (12) | C16—C17—H17C | 109.5 |
O19—Mo3—O17 | 103.90 (8) | H17A—C17—H17C | 109.5 |
O19—Mo3—O18 | 104.32 (8) | H17B—C17—H17C | 109.5 |
O17—Mo3—O18 | 96.29 (7) | C19—C18—N1 | 114.9 (3) |
O19—Mo3—O23 | 97.14 (8) | C19—C18—H18A | 108.5 |
O17—Mo3—O23 | 157.16 (7) | N1—C18—H18A | 108.5 |
O18—Mo3—O23 | 86.88 (7) | C19—C18—H18B | 108.5 |
O19—Mo3—O21 | 95.33 (8) | N1—C18—H18B | 108.5 |
O17—Mo3—O21 | 84.77 (7) | H18A—C18—H18B | 107.5 |
O18—Mo3—O21 | 159.39 (7) | C18—C19—H19A | 109.5 |
O23—Mo3—O21 | 84.54 (7) | C18—C19—H19B | 109.5 |
O19—Mo3—O3 | 172.85 (8) | H19A—C19—H19B | 109.5 |
O17—Mo3—O3 | 81.00 (7) | C18—C19—H19C | 109.5 |
O18—Mo3—O3 | 80.05 (7) | H19A—C19—H19C | 109.5 |
O23—Mo3—O3 | 77.28 (6) | H19B—C19—H19C | 109.5 |
O21—Mo3—O3 | 79.80 (6) | N1—C20—C21 | 116.7 (3) |
O19—Mo3—Mo4 | 102.25 (6) | N1—C20—H20A | 108.1 |
O17—Mo3—Mo4 | 48.90 (5) | C21—C20—H20A | 108.1 |
O18—Mo3—Mo4 | 48.70 (5) | N1—C20—H20B | 108.1 |
O23—Mo3—Mo4 | 134.57 (5) | C21—C20—H20B | 108.1 |
O21—Mo3—Mo4 | 133.03 (5) | H20A—C20—H20B | 107.3 |
O3—Mo3—Mo4 | 84.89 (4) | C20—C21—H21A | 109.5 |
O20—Mo4—O18 | 105.00 (8) | C20—C21—H21B | 109.5 |
O20—Mo4—O17 | 104.58 (8) | H21A—C21—H21B | 109.5 |
O18—Mo4—O17 | 96.78 (7) | C20—C21—H21C | 109.5 |
O20—Mo4—O27 | 96.20 (8) | H21A—C21—H21C | 109.5 |
O18—Mo4—O27 | 86.34 (7) | H21B—C21—H21C | 109.5 |
O17—Mo4—O27 | 157.33 (7) | N1—C22—C23 | 114.6 (2) |
O20—Mo4—O25 | 93.61 (8) | N1—C22—H22A | 108.6 |
O18—Mo4—O25 | 160.11 (7) | C23—C22—H22A | 108.6 |
O17—Mo4—O25 | 85.03 (7) | N1—C22—H22B | 108.6 |
O27—Mo4—O25 | 84.71 (7) | C23—C22—H22B | 108.6 |
O20—Mo4—O4 | 168.71 (7) | H22A—C22—H22B | 107.6 |
O18—Mo4—O4 | 84.47 (7) | C22—C23—H23A | 109.5 |
O17—Mo4—O4 | 79.94 (7) | C22—C23—H23B | 109.5 |
O27—Mo4—O4 | 78.02 (7) | H23A—C23—H23B | 109.5 |
O25—Mo4—O4 | 76.32 (6) | C22—C23—H23C | 109.5 |
O20—Mo4—Mo3 | 103.34 (6) | H23A—C23—H23C | 109.5 |
O18—Mo4—Mo3 | 49.19 (5) | H23B—C23—H23C | 109.5 |
O17—Mo4—Mo3 | 48.90 (5) | C25—C24—N2 | 114.1 (2) |
O27—Mo4—Mo3 | 134.55 (5) | C25—C24—H24A | 108.7 |
O25—Mo4—Mo3 | 133.41 (5) | N2—C24—H24A | 108.7 |
O4—Mo4—Mo3 | 87.46 (4) | C25—C24—H24B | 108.7 |
O20—Mo4—K1 | 124.98 (6) | N2—C24—H24B | 108.7 |
O18—Mo4—K1 | 120.59 (5) | H24A—C24—H24B | 107.6 |
O17—Mo4—K1 | 45.05 (5) | C24—C25—H25A | 109.5 |
O27—Mo4—K1 | 114.64 (5) | C24—C25—H25B | 109.5 |
O25—Mo4—K1 | 49.17 (5) | H25A—C25—H25B | 109.5 |
O4—Mo4—K1 | 51.43 (4) | C24—C25—H25C | 109.5 |
Mo3—Mo4—K1 | 86.659 (12) | H25A—C25—H25C | 109.5 |
O30—K1—O17 | 72.14 (7) | H25B—C25—H25C | 109.5 |
O30—K1—O29 | 122.49 (7) | C27—C26—N2 | 114.5 (2) |
O17—K1—O29 | 104.62 (6) | C27—C26—H26A | 108.6 |
O30—K1—O13 | 116.04 (7) | N2—C26—H26A | 108.6 |
O17—K1—O13 | 171.36 (6) | C27—C26—H26B | 108.6 |
O29—K1—O13 | 73.81 (6) | N2—C26—H26B | 108.6 |
O30—K1—O2 | 98.99 (6) | H26A—C26—H26B | 107.6 |
O17—K1—O2 | 119.32 (5) | C26—C27—H27A | 109.5 |
O29—K1—O2 | 127.18 (6) | C26—C27—H27B | 109.5 |
O13—K1—O2 | 58.24 (5) | H27A—C27—H27B | 109.5 |
O30—K1—O25 | 128.66 (7) | C26—C27—H27C | 109.5 |
O17—K1—O25 | 57.27 (5) | H27A—C27—H27C | 109.5 |
O29—K1—O25 | 67.86 (6) | H27B—C27—H27C | 109.5 |
O13—K1—O25 | 114.98 (5) | C29—C28—N2 | 115.4 (2) |
O2—K1—O25 | 112.10 (5) | C29—C28—H28A | 108.4 |
O30—K1—O4 | 104.43 (6) | N2—C28—H28A | 108.4 |
O17—K1—O4 | 56.33 (5) | C29—C28—H28B | 108.4 |
O29—K1—O4 | 121.28 (6) | N2—C28—H28B | 108.4 |
O13—K1—O4 | 116.86 (5) | H28A—C28—H28B | 107.5 |
O2—K1—O4 | 69.70 (5) | C28—C29—H29A | 109.5 |
O25—K1—O4 | 55.17 (5) | C28—C29—H29B | 109.5 |
O30—K1—O5 | 63.07 (6) | H29A—C29—H29B | 109.5 |
O17—K1—O5 | 131.17 (5) | C28—C29—H29C | 109.5 |
O29—K1—O5 | 114.98 (6) | H29A—C29—H29C | 109.5 |
O13—K1—O5 | 55.45 (5) | H29B—C29—H29C | 109.5 |
O2—K1—O5 | 54.24 (5) | C31—C30—N2 | 115.2 (2) |
O25—K1—O5 | 165.51 (5) | C31—C30—H30A | 108.5 |
O4—K1—O5 | 116.89 (5) | N2—C30—H30A | 108.5 |
O30—K1—C3 | 85.16 (7) | C31—C30—H30B | 108.5 |
O17—K1—C3 | 58.94 (6) | N2—C30—H30B | 108.5 |
O29—K1—C3 | 143.90 (7) | H30A—C30—H30B | 107.5 |
O13—K1—C3 | 117.30 (6) | C30—C31—H31A | 109.5 |
O2—K1—C3 | 60.56 (6) | C30—C31—H31B | 109.5 |
O25—K1—C3 | 76.74 (6) | H31A—C31—H31B | 109.5 |
O4—K1—C3 | 22.69 (5) | C30—C31—H31C | 109.5 |
O5—K1—C3 | 97.61 (6) | H31A—C31—H31C | 109.5 |
O30—K1—C1 | 82.00 (7) | H31B—C31—H31C | 109.5 |
O17—K1—C1 | 100.63 (6) | C33—C32—N3 | 114.9 (2) |
O29—K1—C1 | 149.16 (7) | C33—C32—H32A | 108.5 |
O13—K1—C1 | 78.55 (6) | N3—C32—H32A | 108.5 |
O2—K1—C1 | 22.04 (6) | C33—C32—H32B | 108.5 |
O25—K1—C1 | 113.52 (6) | N3—C32—H32B | 108.5 |
O4—K1—C1 | 60.94 (6) | H32A—C32—H32B | 107.5 |
O5—K1—C1 | 56.18 (6) | C32—C33—H33A | 109.5 |
C3—K1—C1 | 44.87 (6) | C32—C33—H33B | 109.5 |
O30—K1—Mo4 | 100.01 (6) | H33A—C33—H33B | 109.5 |
O17—K1—Mo4 | 29.29 (4) | C32—C33—H33C | 109.5 |
O29—K1—Mo4 | 97.30 (5) | H33A—C33—H33C | 109.5 |
O13—K1—Mo4 | 142.07 (4) | H33B—C33—H33C | 109.5 |
O2—K1—Mo4 | 106.74 (4) | C35—C34—N3 | 115.6 (2) |
O25—K1—Mo4 | 33.31 (3) | C35—C34—H34A | 108.4 |
O4—K1—Mo4 | 37.06 (3) | N3—C34—H34A | 108.4 |
O5—K1—Mo4 | 147.71 (4) | C35—C34—H34B | 108.4 |
C3—K1—Mo4 | 51.74 (4) | N3—C34—H34B | 108.4 |
C1—K1—Mo4 | 96.09 (5) | H34A—C34—H34B | 107.4 |
O30—K1—Mo2 | 92.10 (6) | C34—C35—H35A | 109.5 |
O17—K1—Mo2 | 149.87 (4) | C34—C35—H35B | 109.5 |
O29—K1—Mo2 | 105.50 (5) | H35A—C35—H35B | 109.5 |
O13—K1—Mo2 | 32.69 (4) | C34—C35—H35C | 109.5 |
O2—K1—Mo2 | 36.27 (4) | H35A—C35—H35C | 109.5 |
O25—K1—Mo2 | 136.57 (4) | H35B—C35—H35C | 109.5 |
O4—K1—Mo2 | 105.92 (4) | C37—C36—N3 | 115.0 (2) |
O5—K1—Mo2 | 29.62 (3) | C37—C36—H36A | 108.5 |
C3—K1—Mo2 | 95.11 (5) | N3—C36—H36A | 108.5 |
C1—K1—Mo2 | 50.77 (5) | C37—C36—H36B | 108.5 |
Mo4—K1—Mo2 | 142.843 (18) | N3—C36—H36B | 108.5 |
O30—K1—H2 | 128.6 (7) | H36A—C36—H36B | 107.5 |
O17—K1—H2 | 120.1 (7) | C36—C37—H37A | 109.5 |
O29—K1—H2 | 16.1 (7) | C36—C37—H37B | 109.5 |
O13—K1—H2 | 57.8 (7) | H37A—C37—H37B | 109.5 |
O2—K1—H2 | 111.7 (7) | C36—C37—H37C | 109.5 |
O25—K1—H2 | 76.4 (7) | H37A—C37—H37C | 109.5 |
O4—K1—H2 | 124.1 (7) | H37B—C37—H37C | 109.5 |
O5—K1—H2 | 103.1 (7) | C39—C38—N3 | 114.7 (2) |
C3—K1—H2 | 145.7 (7) | C39—C38—H38A | 108.6 |
C1—K1—H2 | 133.8 (7) | N3—C38—H38A | 108.6 |
Mo4—K1—H2 | 108.6 (7) | C39—C38—H38B | 108.6 |
Mo2—K1—H2 | 89.9 (7) | N3—C38—H38B | 108.6 |
O30—K1—H1 | 134.6 (7) | H38A—C38—H38B | 107.6 |
O17—K1—H1 | 96.8 (7) | C38—C39—H39A | 109.5 |
O29—K1—H1 | 16.5 (7) | C38—C39—H39B | 109.5 |
O13—K1—H1 | 79.4 (7) | H39A—C39—H39B | 109.5 |
O2—K1—H1 | 123.5 (7) | C38—C39—H39C | 109.5 |
O25—K1—H1 | 52.3 (7) | H39A—C39—H39C | 109.5 |
O4—K1—H1 | 104.8 (8) | H39B—C39—H39C | 109.5 |
O5—K1—H1 | 128.2 (7) | N4—C40—C41 | 115.2 (2) |
C3—K1—H1 | 127.4 (8) | N4—C40—H40A | 108.5 |
C1—K1—H1 | 143.1 (7) | C41—C40—H40A | 108.5 |
Mo4—K1—H1 | 83.6 (7) | N4—C40—H40B | 108.5 |
Mo2—K1—H1 | 112.1 (7) | C41—C40—H40B | 108.5 |
H2—K1—H1 | 25.1 (9) | H40A—C40—H40B | 107.5 |
O30—K1—H4 | 13.2 (7) | C40—C41—H41A | 109.5 |
O17—K1—H4 | 59.5 (7) | C40—C41—H41B | 109.5 |
O29—K1—H4 | 126.7 (7) | H41A—C41—H41B | 109.5 |
O13—K1—H4 | 128.4 (7) | C40—C41—H41C | 109.5 |
O2—K1—H4 | 101.4 (7) | H41A—C41—H41C | 109.5 |
O25—K1—H4 | 116.6 (7) | H41B—C41—H41C | 109.5 |
O4—K1—H4 | 93.0 (7) | C43—C42—N4 | 115.4 (2) |
O5—K1—H4 | 73.9 (7) | C43—C42—H42A | 108.4 |
C3—K1—H4 | 75.5 (7) | N4—C42—H42A | 108.4 |
C1—K1—H4 | 81.7 (7) | C43—C42—H42B | 108.4 |
Mo4—K1—H4 | 86.9 (7) | N4—C42—H42B | 108.4 |
Mo2—K1—H4 | 101.8 (7) | H42A—C42—H42B | 107.5 |
H2—K1—H4 | 136.5 (10) | C42—C43—H43A | 109.5 |
H1—K1—H4 | 135.0 (10) | C42—C43—H43B | 109.5 |
C1—O1—Mo1 | 121.18 (17) | H43A—C43—H43B | 109.5 |
C1—O2—Mo2 | 119.72 (16) | C42—C43—H43C | 109.5 |
C1—O2—K1 | 98.52 (15) | H43A—C43—H43C | 109.5 |
Mo2—O2—K1 | 95.38 (6) | H43B—C43—H43C | 109.5 |
C3—O3—Mo3 | 121.97 (16) | C45—C44—N4 | 115.4 (2) |
C3—O4—Mo4 | 120.13 (16) | C45—C44—H44A | 108.4 |
C3—O4—K1 | 92.22 (14) | N4—C44—H44A | 108.4 |
Mo4—O4—K1 | 91.51 (6) | C45—C44—H44B | 108.4 |
Mo2—O5—Mo1 | 82.20 (7) | N4—C44—H44B | 108.4 |
Mo2—O5—K1 | 98.60 (7) | H44A—C44—H44B | 107.5 |
Mo1—O5—K1 | 140.23 (8) | C44—C45—H45A | 109.5 |
Mo2—O6—Mo1 | 82.09 (7) | C44—C45—H45B | 109.5 |
C6—O9—Mo1 | 124.98 (16) | H45A—C45—H45B | 109.5 |
C4—O11—Mo1 | 125.19 (17) | C44—C45—H45C | 109.5 |
C7—O13—Mo2 | 123.63 (16) | H45A—C45—H45C | 109.5 |
C7—O13—K1 | 133.22 (16) | H45B—C45—H45C | 109.5 |
Mo2—O13—K1 | 101.55 (7) | N4—C46—C47 | 115.1 (2) |
C9—O15—Mo2 | 124.54 (17) | N4—C46—H46A | 108.5 |
Mo4—O17—Mo3 | 82.20 (7) | C47—C46—H46A | 108.5 |
Mo4—O17—K1 | 105.66 (7) | N4—C46—H46B | 108.5 |
Mo3—O17—K1 | 139.73 (8) | C47—C46—H46B | 108.5 |
Mo4—O18—Mo3 | 82.11 (7) | H46A—C46—H46B | 107.5 |
C15—O21—Mo3 | 125.45 (16) | C46—C47—H47A | 109.5 |
C13—O23—Mo3 | 125.38 (16) | C46—C47—H47B | 109.5 |
C12—O25—Mo4 | 124.19 (16) | H47A—C47—H47B | 109.5 |
C12—O25—K1 | 136.90 (16) | C46—C47—H47C | 109.5 |
Mo4—O25—K1 | 97.52 (6) | H47A—C47—H47C | 109.5 |
C10—O27—Mo4 | 125.55 (17) | H47B—C47—H47C | 109.5 |
K1—O29—H2 | 92 (3) | C49—C48—N5 | 115.8 (2) |
K1—O29—H1 | 93 (2) | C49—C48—H48A | 108.3 |
H2—O29—H1 | 101 (3) | N5—C48—H48A | 108.3 |
K1—O30—H3 | 113 (3) | C49—C48—H48B | 108.3 |
K1—O30—H4 | 108 (3) | N5—C48—H48B | 108.3 |
H3—O30—H4 | 110 (4) | H48A—C48—H48B | 107.4 |
C22—N1—C20 | 113.7 (2) | C48—C49—H49A | 109.5 |
C22—N1—C18 | 110.9 (2) | C48—C49—H49B | 109.5 |
C20—N1—C18 | 105.4 (2) | H49A—C49—H49B | 109.5 |
C22—N1—C16 | 110.0 (2) | C48—C49—H49C | 109.5 |
C20—N1—C16 | 111.0 (2) | H49A—C49—H49C | 109.5 |
C18—N1—C16 | 105.4 (2) | H49B—C49—H49C | 109.5 |
C24—N2—C28 | 111.1 (2) | C51—C50—N5 | 114.9 (2) |
C24—N2—C26 | 110.7 (2) | C51—C50—H50A | 108.6 |
C28—N2—C26 | 106.8 (2) | N5—C50—H50A | 108.6 |
C24—N2—C30 | 106.3 (2) | C51—C50—H50B | 108.6 |
C28—N2—C30 | 111.2 (2) | N5—C50—H50B | 108.6 |
C26—N2—C30 | 110.8 (2) | H50A—C50—H50B | 107.5 |
C32—N3—C36 | 107.7 (2) | C50—C51—H51A | 109.5 |
C32—N3—C38 | 111.0 (2) | C50—C51—H51B | 109.5 |
C36—N3—C38 | 109.6 (2) | H51A—C51—H51B | 109.5 |
C32—N3—C34 | 109.1 (2) | C50—C51—H51C | 109.5 |
C36—N3—C34 | 111.4 (2) | H51A—C51—H51C | 109.5 |
C38—N3—C34 | 108.1 (2) | H51B—C51—H51C | 109.5 |
C42—N4—C44 | 108.7 (2) | C53—C52—N5 | 115.0 (2) |
C42—N4—C40 | 111.1 (2) | C53—C52—H52A | 108.5 |
C44—N4—C40 | 108.0 (2) | N5—C52—H52A | 108.5 |
C42—N4—C46 | 108.7 (2) | C53—C52—H52B | 108.5 |
C44—N4—C46 | 112.2 (2) | N5—C52—H52B | 108.5 |
C40—N4—C46 | 108.2 (2) | H52A—C52—H52B | 107.5 |
C54—N5—C50 | 109.4 (2) | C52—C53—H53A | 109.5 |
C54—N5—C48 | 111.3 (2) | C52—C53—H53B | 109.5 |
C50—N5—C48 | 107.9 (2) | H53A—C53—H53B | 109.5 |
C54—N5—C52 | 108.3 (2) | C52—C53—H53C | 109.5 |
C50—N5—C52 | 111.2 (2) | H53A—C53—H53C | 109.5 |
C48—N5—C52 | 108.64 (19) | H53B—C53—H53C | 109.5 |
O1—C1—O2 | 126.2 (2) | N5—C54—C55 | 114.6 (2) |
O1—C1—C2 | 117.2 (2) | N5—C54—H54A | 108.6 |
O2—C1—C2 | 116.6 (2) | C55—C54—H54A | 108.6 |
O1—C1—K1 | 111.41 (16) | N5—C54—H54B | 108.6 |
O2—C1—K1 | 59.45 (13) | C55—C54—H54B | 108.6 |
C2—C1—K1 | 98.67 (15) | H54A—C54—H54B | 107.6 |
C3—C2—C1 | 110.7 (2) | C54—C55—H55A | 109.5 |
C3—C2—H2A | 109.5 | C54—C55—H55B | 109.5 |
C1—C2—H2A | 109.5 | H55A—C55—H55B | 109.5 |
C3—C2—H2B | 109.5 | C54—C55—H55C | 109.5 |
C1—C2—H2B | 109.5 | H55A—C55—H55C | 109.5 |
H2A—C2—H2B | 108.1 | H55B—C55—H55C | 109.5 |
O3—C3—O4 | 125.2 (2) | N6—C56—C57 | 179.2 (3) |
O3—C3—C2 | 117.5 (2) | C56—C57—H57A | 109.5 |
O4—C3—C2 | 117.2 (2) | C56—C57—H57B | 109.5 |
O3—C3—K1 | 103.18 (15) | H57A—C57—H57B | 109.5 |
O4—C3—K1 | 65.09 (13) | C56—C57—H57C | 109.5 |
C2—C3—K1 | 100.92 (15) | H57A—C57—H57C | 109.5 |
O12—C4—O11 | 123.5 (3) | H57B—C57—H57C | 109.5 |
O12—C4—C5 | 119.3 (3) | N7—C58—C59 | 178.9 (4) |
O11—C4—C5 | 117.2 (2) | C58—C59—H59A | 109.5 |
C6—C5—C4 | 115.5 (2) | C58—C59—H59B | 109.5 |
C6—C5—H5A | 108.4 | H59A—C59—H59B | 109.5 |
C4—C5—H5A | 108.4 | C58—C59—H59C | 109.5 |
C6—C5—H5B | 108.4 | H59A—C59—H59C | 109.5 |
C4—C5—H5B | 108.4 | H59B—C59—H59C | 109.5 |
H5A—C5—H5B | 107.5 |
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