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
Key indicators
- Single-crystal X-ray study
- T = 213 K
- Mean (C-C) = 0.010 Å
- H-atom completeness 78%
- Disorder in solvent or counterion
- R factor = 0.057
- wR factor = 0.166
- Data-to-parameter ratio = 14.5
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
PLAT_202 Alert C Isotropic non-H Atoms in Anion/Solvent = 8 PLAT_302 Alert C Anion/Solvent Disorder ....................... 67.00 Perc. General Notes
FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C110 H122 Mo4 N12 O16 Atom count from the _atom_site data: C110 H94 Mo4 N12 O16 CELLZ_01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C110 H122 Mo4 N12 O16 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 220.00 220.00 0.00 H 244.00 188.00 56.00 Mo 8.00 8.00 0.00 N 24.00 24.00 0.00 O 32.00 32.00 0.00 Difference between formula and atom_site contents detected. WARNING: H atoms missing from atom site list. Is this intentional? CHEMW_03 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 2251.96 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 110.00 1321.21 H 1.01 94.00 94.75 N 14.01 12.00 168.08 O 16.00 16.00 255.98 Mo 95.94 4.00 383.76 Calculated formula weight 2223.79 The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check
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. |
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