Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680200884X/wn6096sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680200884X/wn6096Isup2.hkl |
CCDC reference: 189304
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Siemens, 1996); software used to prepare material for publication: CIFTAB.
[Mo4(C15H15N2O2)6(C8H4O4)]·2C6H14 | Dx = 1.463 Mg m−3 |
Mr = 2251.96 | Melting point: not measured K |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 14.6579 (15) Å | Cell parameters from 5933 reflections |
b = 18.1630 (19) Å | θ = 2.2–24.8° |
c = 19.268 (2) Å | µ = 0.55 mm−1 |
β = 94.621 (2)° | T = 213 K |
V = 5113.2 (9) Å3 | Needle, red |
Z = 2 | 0.46 × 0.15 × 0.08 mm |
F(000) = 2324 |
Bruker SMART 1000 area-detector diffractometer | 9046 independent reflections |
Radiation source: normal-focus sealed tube | 5610 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.069 |
ω scans | θmax = 25.1°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Blessing, 1995) | h = −10→17 |
Tmin = 0.788, Tmax = 0.958 | k = −21→21 |
29479 measured reflections | l = −22→22 |
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)] = 0.057 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.166 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0798P)2 + 6.2815P] where P = (Fo2 + 2Fc2)/3 |
9046 reflections | (Δ/σ)max = 0.029 |
626 parameters | Δρmax = 1.11 e Å−3 |
0 restraints | Δρmin = −0.63 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mo1 | 0.76429 (4) | 0.94095 (3) | 0.21677 (3) | 0.02826 (17) | |
Mo2 | 0.83888 (4) | 0.84297 (3) | 0.21500 (3) | 0.02743 (16) | |
O1 | 0.8413 (3) | 0.9882 (2) | 0.1379 (2) | 0.0282 (10) | |
O2 | 0.9205 (3) | 0.8834 (2) | 0.1373 (2) | 0.0294 (10) | |
O3 | 0.3551 (3) | 1.0677 (2) | 0.0516 (2) | 0.0441 (12) | |
O4 | 0.8633 (4) | 0.5583 (2) | −0.0245 (2) | 0.0492 (13) | |
O5A | 0.5122 (14) | 1.1146 (12) | 0.4542 (9) | 0.082 (3)* | 0.46 (2) |
C27A | 0.457 (3) | 1.1633 (19) | 0.4220 (16) | 0.120 (7)* | 0.46 (2) |
H27A | 0.4902 | 1.1894 | 0.3878 | 0.180* | 0.46 (2) |
H27B | 0.4368 | 1.1980 | 0.4556 | 0.180* | 0.46 (2) |
H27C | 0.4050 | 1.1382 | 0.3988 | 0.180* | 0.46 (2) |
O5B | 0.4822 (13) | 1.0920 (10) | 0.4405 (8) | 0.082 (3)* | 0.54 (2) |
C27B | 0.411 (2) | 1.1319 (16) | 0.4139 (14) | 0.120 (7)* | 0.54 (2) |
H27D | 0.4287 | 1.1597 | 0.3742 | 0.180* | 0.54 (2) |
H27E | 0.3921 | 1.1656 | 0.4491 | 0.180* | 0.54 (2) |
H27F | 0.3605 | 1.0994 | 0.3993 | 0.180* | 0.54 (2) |
O6 | 0.7797 (4) | 0.4857 (3) | 0.2999 (3) | 0.0652 (16) | |
O7 | 0.8562 (4) | 1.2802 (2) | 0.3953 (3) | 0.0583 (15) | |
O8 | 1.2097 (4) | 0.7043 (3) | 0.4239 (3) | 0.0714 (17) | |
N1 | 0.6666 (3) | 0.9034 (3) | 0.1348 (3) | 0.0317 (12) | |
N2 | 0.7536 (4) | 0.7983 (3) | 0.1301 (2) | 0.0305 (12) | |
N3 | 0.6823 (4) | 0.9010 (3) | 0.2945 (3) | 0.0367 (13) | |
N4 | 0.7617 (4) | 0.7924 (3) | 0.2902 (3) | 0.0336 (13) | |
N5 | 0.8591 (4) | 0.9915 (2) | 0.2936 (2) | 0.0284 (12) | |
N6 | 0.9382 (3) | 0.8818 (3) | 0.2938 (2) | 0.0278 (12) | |
C1 | 0.9018 (4) | 0.9479 (3) | 0.1138 (3) | 0.0266 (14) | |
C2 | 0.9525 (4) | 0.9742 (3) | 0.0557 (3) | 0.0292 (14) | |
C3 | 0.9441 (4) | 1.0471 (3) | 0.0326 (3) | 0.0352 (16) | |
H3 | 0.9057 | 1.0794 | 0.0547 | 0.042* | |
C4 | 1.0096 (4) | 0.9277 (3) | 0.0213 (3) | 0.0354 (16) | |
H4 | 1.0163 | 0.8783 | 0.0354 | 0.043* | |
C5 | 0.6847 (4) | 0.8399 (3) | 0.1049 (3) | 0.0316 (15) | |
H5 | 0.6481 | 0.8243 | 0.0653 | 0.038* | |
C6 | 0.5848 (5) | 0.9408 (3) | 0.1128 (3) | 0.0323 (15) | |
C7 | 0.5046 (5) | 0.9069 (4) | 0.0903 (4) | 0.0400 (17) | |
H7 | 0.5022 | 0.8552 | 0.0891 | 0.048* | |
C8 | 0.4259 (5) | 0.9474 (4) | 0.0691 (4) | 0.0463 (18) | |
H8 | 0.3722 | 0.9229 | 0.0521 | 0.056* | |
C9 | 0.4270 (4) | 1.0227 (4) | 0.0731 (3) | 0.0354 (15) | |
C10 | 0.5061 (5) | 1.0576 (4) | 0.0981 (4) | 0.0436 (18) | |
H10 | 0.5077 | 1.1092 | 0.1015 | 0.052* | |
C11 | 0.5828 (5) | 1.0171 (4) | 0.1182 (4) | 0.0431 (18) | |
H11 | 0.6359 | 1.0418 | 0.1362 | 0.052* | |
C12 | 0.2711 (5) | 1.0336 (4) | 0.0288 (4) | 0.0497 (19) | |
H12A | 0.2783 | 1.0067 | −0.0139 | 0.075* | |
H12B | 0.2242 | 1.0709 | 0.0204 | 0.075* | |
H12C | 0.2534 | 0.9998 | 0.0643 | 0.075* | |
C13 | 0.7802 (4) | 0.7373 (3) | 0.0898 (3) | 0.0313 (15) | |
C14 | 0.7931 (5) | 0.7424 (3) | 0.0204 (3) | 0.0379 (16) | |
H14 | 0.7832 | 0.7877 | −0.0026 | 0.045* | |
C15 | 0.8202 (5) | 0.6828 (4) | −0.0159 (3) | 0.0422 (18) | |
H15 | 0.8274 | 0.6873 | −0.0638 | 0.051* | |
C16 | 0.8373 (5) | 0.6155 (4) | 0.0168 (3) | 0.0376 (16) | |
C17 | 0.8249 (5) | 0.6092 (4) | 0.0863 (3) | 0.0410 (17) | |
H17 | 0.8351 | 0.5638 | 0.1090 | 0.049* | |
C18 | 0.7974 (5) | 0.6696 (3) | 0.1229 (3) | 0.0405 (17) | |
H18 | 0.7901 | 0.6651 | 0.1708 | 0.049* | |
C19 | 0.8692 (7) | 0.4872 (4) | 0.0049 (4) | 0.063 (2) | |
H19A | 0.9116 | 0.4879 | 0.0463 | 0.095* | |
H19B | 0.8907 | 0.4528 | −0.0286 | 0.095* | |
H19C | 0.8092 | 0.4720 | 0.0175 | 0.095* | |
C20 | 0.6965 (5) | 0.8319 (3) | 0.3161 (3) | 0.0386 (17) | |
H20 | 0.6605 | 0.8114 | 0.3494 | 0.046* | |
C21 | 0.6273 (5) | 0.9476 (4) | 0.3327 (4) | 0.0414 (17) | |
C22 | 0.6430 (6) | 0.9545 (4) | 0.4037 (4) | 0.058 (2) | |
H22 | 0.6862 | 0.9233 | 0.4274 | 0.069* | |
C23 | 0.5975 (7) | 1.0056 (5) | 0.4415 (5) | 0.074 (3) | |
H23 | 0.6083 | 1.0091 | 0.4902 | 0.088* | |
C24 | 0.5355 (7) | 1.0514 (5) | 0.4047 (6) | 0.080 (3) | |
C25 | 0.5172 (6) | 1.0441 (5) | 0.3342 (5) | 0.076 (3) | |
H25 | 0.4733 | 1.0746 | 0.3103 | 0.091* | |
C26 | 0.5626 (6) | 0.9927 (5) | 0.2984 (4) | 0.060 (2) | |
H26 | 0.5498 | 0.9880 | 0.2500 | 0.073* | |
C28 | 0.7654 (5) | 0.7140 (3) | 0.3008 (3) | 0.0335 (16) | |
C29 | 0.8500 (5) | 0.6803 (4) | 0.3115 (4) | 0.0437 (18) | |
H29 | 0.9029 | 0.7095 | 0.3185 | 0.052* | |
C30 | 0.8581 (5) | 0.6046 (4) | 0.3119 (4) | 0.0463 (18) | |
H30 | 0.9160 | 0.5823 | 0.3192 | 0.056* | |
C31 | 0.7802 (6) | 0.5619 (4) | 0.3016 (4) | 0.0460 (19) | |
C32 | 0.6955 (5) | 0.5946 (4) | 0.2947 (4) | 0.0488 (19) | |
H32 | 0.6423 | 0.5655 | 0.2910 | 0.059* | |
C33 | 0.6890 (5) | 0.6706 (4) | 0.2933 (4) | 0.0434 (18) | |
H33 | 0.6310 | 0.6928 | 0.2870 | 0.052* | |
C34 | 0.8618 (7) | 0.4514 (4) | 0.2907 (6) | 0.084 (3) | |
H34A | 0.8833 | 0.4665 | 0.2465 | 0.125* | |
H34B | 0.8533 | 0.3984 | 0.2908 | 0.125* | |
H34C | 0.9067 | 0.4651 | 0.3282 | 0.125* | |
C35 | 0.9278 (5) | 0.9495 (3) | 0.3177 (3) | 0.0309 (15) | |
H35 | 0.9704 | 0.9680 | 0.3525 | 0.037* | |
C36 | 0.8579 (5) | 1.0660 (3) | 0.3178 (3) | 0.0303 (14) | |
C37 | 0.9381 (5) | 1.1063 (3) | 0.3344 (3) | 0.0363 (16) | |
H37 | 0.9951 | 1.0852 | 0.3271 | 0.044* | |
C38 | 0.9348 (5) | 1.1762 (3) | 0.3609 (4) | 0.0409 (17) | |
H38 | 0.9894 | 1.2017 | 0.3737 | 0.049* | |
C39 | 0.8518 (5) | 1.2090 (3) | 0.3689 (3) | 0.0408 (17) | |
C40 | 0.7731 (5) | 1.1715 (4) | 0.3505 (4) | 0.0477 (19) | |
H40 | 0.7164 | 1.1941 | 0.3558 | 0.057* | |
C41 | 0.7756 (5) | 1.1002 (3) | 0.3239 (4) | 0.0407 (17) | |
H41 | 0.7207 | 1.0756 | 0.3101 | 0.049* | |
C42 | 0.7717 (6) | 1.3163 (4) | 0.4040 (5) | 0.075 (3) | |
H42A | 0.7349 | 1.3173 | 0.3598 | 0.113* | |
H42B | 0.7835 | 1.3663 | 0.4199 | 0.113* | |
H42C | 0.7390 | 1.2899 | 0.4381 | 0.113* | |
C43 | 1.0078 (4) | 0.8380 (3) | 0.3271 (3) | 0.0311 (15) | |
C44 | 1.0572 (5) | 0.7902 (3) | 0.2876 (3) | 0.0410 (17) | |
H44 | 1.0446 | 0.7895 | 0.2390 | 0.049* | |
C45 | 1.1244 (5) | 0.7436 (4) | 0.3177 (4) | 0.0434 (18) | |
H45 | 1.1555 | 0.7107 | 0.2902 | 0.052* | |
C46 | 1.1443 (5) | 0.7466 (4) | 0.3888 (4) | 0.0470 (19) | |
C47 | 1.0954 (6) | 0.7922 (4) | 0.4287 (4) | 0.051 (2) | |
H47 | 1.1080 | 0.7925 | 0.4774 | 0.061* | |
C48 | 1.0285 (5) | 0.8372 (3) | 0.3987 (3) | 0.0391 (17) | |
H48 | 0.9961 | 0.8682 | 0.4270 | 0.047* | |
C49 | 1.2628 (6) | 0.6613 (4) | 0.3859 (5) | 0.068 (3) | |
H49A | 1.2247 | 0.6256 | 0.3597 | 0.102* | |
H49B | 1.3076 | 0.6357 | 0.4169 | 0.102* | |
H49C | 1.2940 | 0.6918 | 0.3540 | 0.102* | |
C1S | 0.4483 (16) | 0.7549 (14) | 0.2309 (12) | 0.147 (8)* | 0.70 |
C2S | 0.4278 (19) | 0.8017 (15) | 0.3108 (17) | 0.151 (9)* | 0.70 |
C3S | 0.4559 (15) | 0.7792 (12) | 0.3668 (13) | 0.119 (7)* | 0.65 |
C4S | 0.4897 (15) | 0.7643 (11) | 0.4378 (11) | 0.125 (7)* | 0.65 |
C5S | 0.4223 (19) | 0.8080 (16) | 0.2635 (16) | 0.179 (10)* | 0.80 |
C6S | 0.364 (2) | 0.8623 (18) | 0.3067 (17) | 0.167 (11)* | 0.60 |
C7S | 0.406 (2) | 0.8499 (16) | 0.3892 (15) | 0.163 (10)* | 0.60 |
C8S | 0.3140 (15) | 0.8970 (12) | 0.3515 (13) | 0.147 (7)* | 0.80 |
C9S | 0.318 (2) | 0.8695 (19) | 0.3933 (18) | 0.139 (11)* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mo1 | 0.0294 (3) | 0.0263 (3) | 0.0289 (3) | 0.0025 (2) | 0.0009 (2) | 0.0018 (2) |
Mo2 | 0.0311 (3) | 0.0238 (3) | 0.0268 (3) | 0.0017 (2) | −0.0010 (2) | 0.0018 (2) |
O1 | 0.030 (3) | 0.023 (2) | 0.031 (2) | 0.0026 (19) | 0.0023 (19) | 0.0040 (18) |
O2 | 0.031 (3) | 0.026 (2) | 0.031 (2) | 0.0007 (19) | 0.0024 (19) | 0.0039 (18) |
O3 | 0.031 (3) | 0.043 (3) | 0.058 (3) | 0.002 (2) | −0.004 (2) | 0.005 (2) |
O4 | 0.072 (4) | 0.039 (3) | 0.038 (3) | 0.010 (3) | 0.008 (2) | −0.006 (2) |
O6 | 0.075 (4) | 0.034 (3) | 0.090 (4) | 0.006 (3) | 0.022 (3) | 0.007 (3) |
O7 | 0.071 (4) | 0.032 (3) | 0.072 (4) | 0.003 (3) | 0.003 (3) | −0.017 (3) |
O8 | 0.077 (4) | 0.065 (4) | 0.068 (4) | 0.034 (3) | −0.013 (3) | 0.006 (3) |
N1 | 0.030 (3) | 0.031 (3) | 0.032 (3) | 0.001 (2) | −0.008 (2) | 0.003 (2) |
N2 | 0.035 (3) | 0.025 (3) | 0.031 (3) | 0.003 (2) | −0.004 (2) | 0.000 (2) |
N3 | 0.038 (4) | 0.035 (3) | 0.039 (3) | 0.002 (3) | 0.010 (3) | 0.003 (3) |
N4 | 0.045 (4) | 0.028 (3) | 0.028 (3) | 0.000 (3) | 0.002 (3) | 0.002 (2) |
N5 | 0.035 (3) | 0.021 (2) | 0.030 (3) | 0.003 (2) | 0.002 (2) | −0.001 (2) |
N6 | 0.034 (3) | 0.024 (3) | 0.025 (3) | 0.002 (2) | −0.004 (2) | 0.001 (2) |
C1 | 0.028 (4) | 0.024 (3) | 0.027 (3) | 0.001 (3) | −0.005 (3) | 0.004 (3) |
C2 | 0.024 (4) | 0.029 (3) | 0.033 (3) | 0.003 (3) | −0.001 (3) | 0.005 (3) |
C3 | 0.035 (4) | 0.035 (4) | 0.036 (4) | 0.014 (3) | 0.010 (3) | 0.004 (3) |
C4 | 0.036 (4) | 0.026 (3) | 0.045 (4) | 0.005 (3) | 0.005 (3) | 0.009 (3) |
C5 | 0.035 (4) | 0.029 (3) | 0.030 (3) | −0.004 (3) | −0.004 (3) | 0.000 (3) |
C6 | 0.036 (4) | 0.032 (3) | 0.028 (3) | −0.003 (3) | −0.001 (3) | −0.001 (3) |
C7 | 0.035 (4) | 0.030 (3) | 0.055 (4) | −0.001 (3) | 0.000 (3) | 0.002 (3) |
C8 | 0.031 (4) | 0.045 (4) | 0.061 (5) | −0.007 (3) | −0.003 (4) | −0.004 (4) |
C9 | 0.027 (4) | 0.040 (4) | 0.038 (4) | 0.002 (3) | −0.001 (3) | 0.003 (3) |
C10 | 0.042 (5) | 0.032 (4) | 0.056 (5) | −0.002 (3) | −0.001 (4) | −0.001 (3) |
C11 | 0.037 (5) | 0.041 (4) | 0.050 (4) | −0.005 (3) | −0.001 (3) | 0.001 (3) |
C12 | 0.038 (5) | 0.057 (5) | 0.053 (5) | 0.005 (4) | −0.002 (4) | 0.012 (4) |
C13 | 0.027 (4) | 0.031 (3) | 0.035 (4) | −0.001 (3) | −0.002 (3) | −0.002 (3) |
C14 | 0.054 (5) | 0.029 (3) | 0.030 (3) | 0.004 (3) | −0.003 (3) | 0.008 (3) |
C15 | 0.061 (5) | 0.042 (4) | 0.024 (3) | −0.001 (4) | 0.004 (3) | 0.002 (3) |
C16 | 0.038 (4) | 0.039 (4) | 0.036 (4) | 0.001 (3) | 0.001 (3) | −0.004 (3) |
C17 | 0.055 (5) | 0.032 (4) | 0.035 (4) | 0.007 (3) | 0.003 (3) | 0.001 (3) |
C18 | 0.053 (5) | 0.038 (4) | 0.030 (4) | 0.002 (3) | 0.002 (3) | 0.005 (3) |
C19 | 0.100 (7) | 0.038 (4) | 0.051 (5) | 0.019 (4) | 0.002 (5) | −0.006 (4) |
C20 | 0.051 (5) | 0.035 (4) | 0.031 (4) | −0.001 (3) | 0.011 (3) | 0.007 (3) |
C21 | 0.037 (4) | 0.039 (4) | 0.050 (4) | 0.001 (3) | 0.012 (3) | 0.008 (3) |
C22 | 0.060 (6) | 0.061 (5) | 0.052 (5) | 0.018 (4) | 0.010 (4) | 0.004 (4) |
C23 | 0.077 (7) | 0.085 (7) | 0.060 (6) | 0.037 (6) | 0.018 (5) | 0.001 (5) |
C24 | 0.072 (7) | 0.088 (7) | 0.088 (7) | 0.035 (6) | 0.052 (6) | −0.003 (6) |
C25 | 0.054 (6) | 0.094 (7) | 0.082 (7) | 0.035 (5) | 0.021 (5) | 0.025 (6) |
C26 | 0.049 (5) | 0.075 (6) | 0.058 (5) | 0.019 (5) | 0.006 (4) | 0.006 (4) |
C28 | 0.048 (5) | 0.027 (3) | 0.027 (3) | −0.001 (3) | 0.009 (3) | 0.007 (3) |
C29 | 0.040 (5) | 0.039 (4) | 0.052 (4) | −0.009 (3) | 0.002 (4) | 0.003 (3) |
C30 | 0.045 (5) | 0.042 (4) | 0.050 (5) | 0.007 (4) | −0.003 (4) | 0.009 (3) |
C31 | 0.063 (6) | 0.034 (4) | 0.041 (4) | 0.002 (4) | 0.008 (4) | 0.010 (3) |
C32 | 0.047 (5) | 0.040 (4) | 0.061 (5) | −0.004 (4) | 0.011 (4) | 0.010 (4) |
C33 | 0.044 (5) | 0.037 (4) | 0.050 (4) | 0.003 (3) | 0.007 (4) | 0.009 (3) |
C34 | 0.084 (8) | 0.042 (5) | 0.126 (9) | 0.016 (5) | 0.019 (6) | 0.000 (5) |
C35 | 0.042 (4) | 0.026 (3) | 0.024 (3) | −0.002 (3) | −0.004 (3) | −0.001 (3) |
C36 | 0.039 (4) | 0.024 (3) | 0.028 (3) | 0.006 (3) | 0.000 (3) | 0.000 (3) |
C37 | 0.039 (4) | 0.032 (4) | 0.037 (4) | 0.007 (3) | 0.000 (3) | 0.005 (3) |
C38 | 0.042 (5) | 0.032 (4) | 0.047 (4) | −0.002 (3) | −0.006 (3) | 0.002 (3) |
C39 | 0.059 (5) | 0.028 (3) | 0.036 (4) | −0.002 (3) | 0.004 (3) | −0.004 (3) |
C40 | 0.046 (5) | 0.033 (4) | 0.065 (5) | 0.008 (3) | 0.005 (4) | −0.008 (4) |
C41 | 0.034 (4) | 0.032 (4) | 0.056 (5) | 0.000 (3) | −0.002 (3) | −0.002 (3) |
C42 | 0.075 (7) | 0.039 (4) | 0.110 (8) | 0.011 (5) | 0.000 (6) | −0.022 (5) |
C43 | 0.033 (4) | 0.026 (3) | 0.033 (4) | −0.004 (3) | 0.000 (3) | −0.002 (3) |
C44 | 0.059 (5) | 0.030 (3) | 0.033 (4) | 0.008 (3) | −0.002 (3) | −0.003 (3) |
C45 | 0.049 (5) | 0.035 (4) | 0.046 (4) | 0.014 (3) | 0.000 (4) | −0.006 (3) |
C46 | 0.055 (5) | 0.034 (4) | 0.049 (4) | 0.010 (4) | −0.011 (4) | 0.009 (3) |
C47 | 0.075 (6) | 0.044 (4) | 0.032 (4) | 0.018 (4) | −0.006 (4) | 0.003 (3) |
C48 | 0.051 (5) | 0.033 (3) | 0.032 (4) | 0.010 (3) | −0.003 (3) | −0.003 (3) |
C49 | 0.056 (6) | 0.055 (5) | 0.089 (7) | 0.021 (4) | −0.013 (5) | 0.001 (5) |
Mo1—Mo2 | 2.0904 (7) | C10—C11 | 1.372 (9) |
Mo1—N3 | 2.123 (5) | C13—C14 | 1.370 (8) |
Mo1—O1 | 2.144 (4) | C13—C18 | 1.399 (8) |
Mo1—N5 | 2.152 (5) | C14—C15 | 1.366 (9) |
Mo1—N1 | 2.155 (5) | C15—C16 | 1.389 (9) |
Mo2—N4 | 2.119 (5) | C16—C17 | 1.369 (9) |
Mo2—O2 | 2.122 (4) | C17—C18 | 1.383 (9) |
Mo2—N6 | 2.137 (5) | C21—C22 | 1.375 (10) |
Mo2—N2 | 2.137 (5) | C21—C26 | 1.381 (10) |
O1—C1 | 1.266 (7) | C22—C23 | 1.384 (11) |
O2—C1 | 1.279 (6) | C23—C24 | 1.385 (12) |
O3—C9 | 1.371 (7) | C24—C25 | 1.370 (13) |
O3—C12 | 1.416 (8) | C25—C26 | 1.365 (11) |
O4—C16 | 1.383 (7) | C28—C33 | 1.367 (9) |
O4—C19 | 1.410 (8) | C28—C29 | 1.383 (9) |
O5A—C27A | 1.32 (3) | C29—C30 | 1.381 (9) |
O5A—C24 | 1.55 (2) | C30—C31 | 1.383 (10) |
O5B—C24 | 1.310 (16) | C31—C32 | 1.372 (10) |
O5B—C27B | 1.34 (3) | C32—C33 | 1.384 (9) |
O6—C34 | 1.380 (10) | C36—C41 | 1.371 (9) |
O6—C31 | 1.384 (8) | C36—C37 | 1.401 (9) |
O7—C39 | 1.389 (7) | C37—C38 | 1.370 (9) |
O7—C42 | 1.423 (10) | C38—C39 | 1.375 (10) |
O8—C49 | 1.357 (9) | C39—C40 | 1.361 (10) |
O8—C46 | 1.364 (8) | C40—C41 | 1.394 (9) |
N1—C5 | 1.327 (7) | C43—C48 | 1.388 (8) |
N1—C6 | 1.413 (8) | C43—C44 | 1.395 (9) |
N2—C5 | 1.322 (8) | C44—C45 | 1.390 (9) |
N2—C13 | 1.425 (7) | C45—C46 | 1.379 (9) |
N3—C20 | 1.333 (8) | C46—C47 | 1.371 (10) |
N3—C21 | 1.415 (8) | C47—C48 | 1.369 (9) |
N4—C20 | 1.324 (8) | C1S—C5S | 1.23 (3) |
N4—C28 | 1.439 (7) | C1S—C2S | 1.80 (4) |
N5—C35 | 1.317 (8) | C2S—C5S | 0.92 (3) |
N5—C36 | 1.433 (7) | C2S—C3S | 1.19 (3) |
N6—C35 | 1.326 (7) | C2S—C6S | 1.44 (4) |
N6—C43 | 1.408 (8) | C2S—C7S | 1.80 (4) |
C1—C2 | 1.473 (8) | C3S—C4S | 1.44 (3) |
C2—C4 | 1.395 (8) | C3S—C7S | 1.55 (3) |
C2—C3 | 1.398 (8) | C5S—C6S | 1.59 (4) |
C3—C4i | 1.364 (9) | C6S—C8S | 1.34 (3) |
C4—C3i | 1.364 (9) | C6S—C7S | 1.67 (4) |
C6—C7 | 1.367 (9) | C6S—C9S | 1.86 (5) |
C6—C11 | 1.389 (9) | C7S—C9S | 1.35 (4) |
C7—C8 | 1.402 (9) | C7S—C8S | 1.71 (4) |
C8—C9 | 1.370 (9) | C8S—C9S | 0.94 (3) |
C9—C10 | 1.375 (9) | ||
Mo2—Mo1—N3 | 92.69 (14) | O5B—C24—C25 | 119.9 (12) |
Mo2—Mo1—O1 | 91.33 (11) | O5B—C24—C23 | 117.6 (11) |
N3—Mo1—O1 | 175.97 (18) | C25—C24—C23 | 121.2 (8) |
Mo2—Mo1—N5 | 93.70 (13) | O5B—C24—O5A | 24.2 (9) |
N3—Mo1—N5 | 91.8 (2) | C25—C24—O5A | 130.3 (11) |
O1—Mo1—N5 | 88.23 (17) | C23—C24—O5A | 107.3 (11) |
Mo2—Mo1—N1 | 92.10 (14) | C26—C25—C24 | 120.1 (8) |
N3—Mo1—N1 | 91.6 (2) | C25—C26—C21 | 120.6 (8) |
O1—Mo1—N1 | 87.95 (17) | C33—C28—C29 | 118.6 (6) |
N5—Mo1—N1 | 173.13 (18) | C33—C28—N4 | 122.3 (6) |
Mo1—Mo2—N4 | 92.81 (14) | C29—C28—N4 | 118.8 (6) |
Mo1—Mo2—O2 | 92.45 (11) | C30—C29—C28 | 121.1 (7) |
N4—Mo2—O2 | 174.51 (17) | C29—C30—C31 | 119.3 (7) |
Mo1—Mo2—N6 | 91.96 (13) | C32—C31—C30 | 120.1 (7) |
N4—Mo2—N6 | 91.58 (19) | C32—C31—O6 | 115.3 (7) |
O2—Mo2—N6 | 89.82 (17) | C30—C31—O6 | 124.5 (7) |
Mo1—Mo2—N2 | 93.49 (13) | C31—C32—C33 | 119.6 (7) |
N4—Mo2—N2 | 92.7 (2) | C28—C33—C32 | 121.2 (7) |
O2—Mo2—N2 | 85.39 (17) | N5—C35—N6 | 121.3 (6) |
N6—Mo2—N2 | 172.9 (2) | C41—C36—C37 | 118.2 (6) |
C1—O1—Mo1 | 116.9 (4) | C41—C36—N5 | 119.4 (6) |
C1—O2—Mo2 | 116.7 (4) | C37—C36—N5 | 122.4 (6) |
C9—O3—C12 | 117.4 (5) | C38—C37—C36 | 121.0 (6) |
C16—O4—C19 | 117.8 (5) | C37—C38—C39 | 120.1 (7) |
C27A—O5A—C24 | 111.3 (18) | C40—C39—C38 | 119.5 (6) |
C24—O5B—C27B | 125.7 (18) | C40—C39—O7 | 125.0 (7) |
C34—O6—C31 | 116.9 (7) | C38—C39—O7 | 115.4 (6) |
C39—O7—C42 | 117.2 (6) | C39—C40—C41 | 120.9 (7) |
C49—O8—C46 | 117.9 (6) | C36—C41—C40 | 120.1 (6) |
C5—N1—C6 | 118.8 (5) | C48—C43—C44 | 117.0 (6) |
C5—N1—Mo1 | 116.7 (4) | C48—C43—N6 | 123.4 (6) |
C6—N1—Mo1 | 124.5 (4) | C44—C43—N6 | 119.5 (5) |
C5—N2—C13 | 118.6 (5) | C45—C44—C43 | 122.2 (6) |
C5—N2—Mo2 | 116.6 (4) | C46—C45—C44 | 118.5 (6) |
C13—N2—Mo2 | 122.9 (4) | O8—C46—C47 | 116.1 (6) |
C20—N3—C21 | 118.8 (5) | O8—C46—C45 | 123.6 (7) |
C20—N3—Mo1 | 117.3 (4) | C47—C46—C45 | 120.2 (7) |
C21—N3—Mo1 | 122.7 (4) | C48—C47—C46 | 120.8 (6) |
C20—N4—C28 | 120.2 (5) | C47—C48—C43 | 121.2 (6) |
C20—N4—Mo2 | 117.7 (4) | C5S—C1S—C2S | 27.7 (17) |
C28—N4—Mo2 | 120.6 (4) | C5S—C2S—C3S | 160 (4) |
C35—N5—C36 | 117.4 (5) | C5S—C2S—C6S | 81 (3) |
C35—N5—Mo1 | 115.4 (4) | C3S—C2S—C6S | 119 (3) |
C36—N5—Mo1 | 127.1 (4) | C5S—C2S—C7S | 140 (4) |
C35—N6—C43 | 117.8 (5) | C3S—C2S—C7S | 58.6 (19) |
C35—N6—Mo2 | 117.5 (4) | C6S—C2S—C7S | 61.1 (19) |
C43—N6—Mo2 | 124.3 (4) | C5S—C2S—C1S | 39 (3) |
O1—C1—O2 | 122.5 (5) | C3S—C2S—C1S | 123 (3) |
O1—C1—C2 | 120.1 (5) | C6S—C2S—C1S | 118 (3) |
O2—C1—C2 | 117.3 (5) | C7S—C2S—C1S | 179 (3) |
C4—C2—C3 | 117.6 (6) | C2S—C3S—C4S | 171 (3) |
C4—C2—C1 | 121.6 (5) | C2S—C3S—C7S | 80 (2) |
C3—C2—C1 | 120.9 (5) | C4S—C3S—C7S | 91.4 (19) |
C4i—C3—C2 | 121.7 (6) | C2S—C5S—C1S | 114 (4) |
C3i—C4—C2 | 120.8 (6) | C2S—C5S—C6S | 64 (3) |
N2—C5—N1 | 120.7 (6) | C1S—C5S—C6S | 164 (3) |
C7—C6—C11 | 116.8 (6) | C8S—C6S—C2S | 135 (3) |
C7—C6—N1 | 124.4 (6) | C8S—C6S—C5S | 169 (3) |
C11—C6—N1 | 118.6 (6) | C2S—C6S—C5S | 34.8 (16) |
C6—C7—C8 | 121.5 (6) | C8S—C6S—C7S | 68 (2) |
C9—C8—C7 | 120.1 (6) | C2S—C6S—C7S | 70 (2) |
C8—C9—O3 | 124.9 (6) | C5S—C6S—C7S | 104 (3) |
C8—C9—C10 | 119.1 (6) | C8S—C6S—C9S | 29.0 (16) |
O3—C9—C10 | 115.9 (6) | C2S—C6S—C9S | 107 (3) |
C11—C10—C9 | 120.0 (6) | C5S—C6S—C9S | 140 (3) |
C10—C11—C6 | 122.4 (7) | C7S—C6S—C9S | 44.7 (15) |
C14—C13—C18 | 118.1 (6) | C9S—C7S—C3S | 135 (3) |
C14—C13—N2 | 123.0 (6) | C9S—C7S—C6S | 75 (2) |
C18—C13—N2 | 118.9 (6) | C3S—C7S—C6S | 90 (2) |
C15—C14—C13 | 121.0 (6) | C9S—C7S—C8S | 33.4 (17) |
C14—C15—C16 | 120.9 (6) | C3S—C7S—C8S | 132 (2) |
C17—C16—O4 | 124.4 (6) | C6S—C7S—C8S | 46.5 (15) |
C17—C16—C15 | 119.0 (6) | C9S—C7S—C2S | 114 (3) |
O4—C16—C15 | 116.6 (6) | C3S—C7S—C2S | 41.0 (13) |
C16—C17—C18 | 120.0 (6) | C6S—C7S—C2S | 49.0 (16) |
C17—C18—C13 | 120.9 (6) | C8S—C7S—C2S | 94.3 (19) |
N4—C20—N3 | 119.5 (6) | C9S—C8S—C6S | 108 (4) |
C22—C21—C26 | 118.3 (7) | C9S—C8S—C7S | 52 (3) |
C22—C21—N3 | 121.0 (6) | C6S—C8S—C7S | 65.3 (19) |
C26—C21—N3 | 120.3 (7) | C8S—C9S—C7S | 95 (4) |
C21—C22—C23 | 122.5 (8) | C8S—C9S—C6S | 43 (2) |
C22—C23—C24 | 117.2 (8) | C7S—C9S—C6S | 60 (2) |
Symmetry code: (i) −x+2, −y+2, −z. |