Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802012060/cf6191sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802012060/cf6191Isup2.hkl |
CCDC reference: 193709
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.017 Å
- R factor = 0.058
- wR factor = 0.163
- Data-to-parameter ratio = 17.2
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
PLAT_360 Alert C Short C(sp3)-C(sp3) Bond C(21) - C(22) = 1.38 Ang. PLAT_360 Alert C Short C(sp3)-C(sp3) Bond C(23) - C(24) = 1.38 Ang. PLAT_360 Alert C Short C(sp3)-C(sp3) Bond C(31) - C(32) = 1.34 Ang.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
3 Alert Level C = Please check
Data collection: SMART (Siemens, 1996); cell refinement: SMART and SAINT (Siemens, 1994); data reduction: XPREP in SHELXTL (Siemens, 1994); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Mo3S4(C13H10NO2)(C4H10O2PS2)3(C3H7NO)] | Z = 2 |
Mr = 1257.01 | F(000) = 1264 |
Triclinic, P1 | Dx = 1.713 Mg m−3 |
a = 12.4661 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 14.1240 (2) Å | Cell parameters from 6265 reflections |
c = 14.8507 (1) Å | θ = 1.5–25.1° |
α = 74.787 (1)° | µ = 1.33 mm−1 |
β = 76.232 (1)° | T = 293 K |
γ = 80.688 (1)° | Rectangular block, black |
V = 2436.84 (5) Å3 | 0.34 × 0.22 × 0.13 mm |
SMART CCD area-detector diffractometer | 8550 independent reflections |
Radiation source: fine-focus sealed tube | 6518 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.051 |
φ and ω scans | θmax = 25.1°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→14 |
Tmin = 0.630, Tmax = 0.841 | k = −16→16 |
12774 measured reflections | l = −10→17 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.058 | H-atom parameters constrained |
wR(F2) = 0.163 | w = 1/[σ2(Fo2) + (0.0567P)2 + 6.1749P] where P = (Fo2 + 2Fc2)/3 |
S = 1.18 | (Δ/σ)max < 0.001 |
8550 reflections | Δρmax = 0.75 e Å−3 |
497 parameters | Δρmin = −0.73 e Å−3 |
3 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0029 (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 | ||
Mo1 | 0.51150 (5) | 0.23261 (5) | 0.44006 (4) | 0.0527 (2) | |
Mo2 | 0.30777 (5) | 0.17815 (5) | 0.44520 (4) | 0.0538 (2) | |
Mo3 | 0.45995 (5) | 0.22608 (5) | 0.27646 (4) | 0.0528 (2) | |
S | 0.36889 (15) | 0.33357 (13) | 0.37313 (13) | 0.0555 (4) | |
S1 | 0.43144 (17) | 0.09706 (14) | 0.53776 (14) | 0.0598 (5) | |
S2 | 0.36227 (17) | 0.09094 (14) | 0.32837 (14) | 0.0601 (5) | |
S3 | 0.61448 (16) | 0.14449 (14) | 0.33299 (14) | 0.0586 (5) | |
S11 | 0.67432 (18) | 0.18006 (17) | 0.52365 (16) | 0.0713 (6) | |
S12 | 0.4691 (2) | 0.34310 (17) | 0.55576 (16) | 0.0743 (6) | |
S21 | 0.1854 (2) | 0.26015 (16) | 0.57498 (17) | 0.0776 (6) | |
S22 | 0.18039 (18) | 0.04351 (15) | 0.54110 (15) | 0.0690 (5) | |
S31 | 0.34715 (19) | 0.33141 (16) | 0.15896 (15) | 0.0718 (6) | |
S32 | 0.5537 (2) | 0.16950 (18) | 0.12217 (16) | 0.0754 (6) | |
P1 | 0.6044 (2) | 0.27451 (17) | 0.60466 (16) | 0.0700 (6) | |
P2 | 0.10727 (18) | 0.13972 (17) | 0.62008 (16) | 0.0694 (6) | |
P3 | 0.4264 (2) | 0.24745 (18) | 0.06919 (16) | 0.0745 (6) | |
O11 | 0.6854 (6) | 0.3467 (5) | 0.6091 (4) | 0.0879 (18) | |
O12 | 0.5793 (6) | 0.2247 (5) | 0.7153 (4) | 0.0890 (18) | |
O22 | −0.0190 (5) | 0.1711 (5) | 0.6160 (5) | 0.097 (2) | |
O21 | 0.0966 (5) | 0.0924 (5) | 0.7295 (4) | 0.0800 (16) | |
C21 | 0.1925 (8) | 0.0582 (9) | 0.7694 (7) | 0.098 (3) | |
H21A | 0.2449 | 0.0196 | 0.7297 | 0.117* | |
H21B | 0.2278 | 0.1144 | 0.7699 | 0.117* | |
C22 | 0.1672 (12) | 0.0013 (14) | 0.8610 (10) | 0.200 (9) | |
H22A | 0.2340 | −0.0201 | 0.8856 | 0.299* | |
H22B | 0.1339 | −0.0552 | 0.8606 | 0.299* | |
H22C | 0.1162 | 0.0396 | 0.9007 | 0.299* | |
O31 | 0.3493 (6) | 0.1732 (5) | 0.0593 (5) | 0.104 (2) | |
C31 | 0.2470 (13) | 0.2024 (12) | 0.0359 (14) | 0.187 (8) | |
H31A | 0.2139 | 0.2584 | 0.0632 | 0.224* | |
H31B | 0.2587 | 0.2260 | −0.0328 | 0.224* | |
C32 | 0.1728 (16) | 0.1366 (18) | 0.0624 (17) | 0.295 (16) | |
H32A | 0.1051 | 0.1671 | 0.0423 | 0.443* | |
H32B | 0.1581 | 0.1134 | 0.1306 | 0.443* | |
H32C | 0.2019 | 0.0819 | 0.0335 | 0.443* | |
O32 | 0.4548 (6) | 0.3071 (5) | −0.0371 (4) | 0.098 (2) | |
O41 | 0.6119 (4) | 0.3531 (4) | 0.3495 (4) | 0.0603 (12) | |
O42 | 0.5720 (4) | 0.3452 (4) | 0.2115 (3) | 0.0584 (12) | |
O61 | 0.1602 (4) | 0.2463 (4) | 0.3785 (4) | 0.0666 (14) | |
N41 | 0.7546 (7) | 0.3727 (6) | 0.0711 (5) | 0.089 (2) | |
H41A | 0.7034 | 0.3351 | 0.1014 | 0.107* | |
N61 | 0.0086 (6) | 0.2577 (6) | 0.3171 (6) | 0.081 (2) | |
C11 | 0.7304 (11) | 0.4194 (8) | 0.5259 (8) | 0.112 (4) | |
H11A | 0.6772 | 0.4776 | 0.5171 | 0.135* | |
H11B | 0.7447 | 0.3928 | 0.4697 | 0.135* | |
C12 | 0.8336 (11) | 0.4459 (9) | 0.5385 (10) | 0.133 (5) | |
H12A | 0.8645 | 0.4931 | 0.4827 | 0.199* | |
H12B | 0.8855 | 0.3879 | 0.5480 | 0.199* | |
H12C | 0.8185 | 0.4740 | 0.5930 | 0.199* | |
C13 | 0.5020 (11) | 0.1503 (9) | 0.7573 (8) | 0.119 (4) | |
H13A | 0.4265 | 0.1819 | 0.7616 | 0.143* | |
H13B | 0.5129 | 0.1045 | 0.7166 | 0.143* | |
C14 | 0.5182 (15) | 0.0968 (10) | 0.8515 (8) | 0.169 (7) | |
H14A | 0.4649 | 0.0496 | 0.8784 | 0.253* | |
H14B | 0.5085 | 0.1422 | 0.8915 | 0.253* | |
H14C | 0.5919 | 0.0630 | 0.8469 | 0.253* | |
C23 | −0.0933 (11) | 0.0985 (12) | 0.6348 (13) | 0.145 (6) | |
H23A | −0.1394 | 0.1173 | 0.5874 | 0.174* | |
H23B | −0.0504 | 0.0361 | 0.6280 | 0.174* | |
C24 | −0.1614 (13) | 0.0853 (14) | 0.7246 (13) | 0.178 (8) | |
H24A | −0.2081 | 0.0345 | 0.7329 | 0.267* | |
H24B | −0.2068 | 0.1458 | 0.7310 | 0.267* | |
H24C | −0.1166 | 0.0662 | 0.7721 | 0.267* | |
C33 | 0.5120 (10) | 0.3942 (8) | −0.0661 (8) | 0.108 (4) | |
H33A | 0.5678 | 0.3869 | −0.0283 | 0.129* | |
H33B | 0.4598 | 0.4510 | −0.0555 | 0.129* | |
C34 | 0.5650 (9) | 0.4094 (8) | −0.1671 (7) | 0.096 (3) | |
H34A | 0.6044 | 0.4669 | −0.1859 | 0.144* | |
H34B | 0.5093 | 0.4187 | −0.2044 | 0.144* | |
H34C | 0.6161 | 0.3528 | −0.1773 | 0.144* | |
C41 | 0.6247 (6) | 0.3771 (5) | 0.2598 (6) | 0.0558 (17) | |
C42 | 0.7062 (6) | 0.4485 (5) | 0.2067 (5) | 0.0587 (18) | |
C43 | 0.7705 (6) | 0.4433 (6) | 0.1150 (6) | 0.065 (2) | |
C44 | 0.8510 (6) | 0.5097 (6) | 0.0736 (6) | 0.071 (2) | |
H44A | 0.8949 | 0.5074 | 0.0139 | 0.085* | |
C45 | 0.8666 (7) | 0.5773 (7) | 0.1189 (7) | 0.078 (2) | |
H45A | 0.9214 | 0.6196 | 0.0903 | 0.094* | |
C46 | 0.8016 (8) | 0.5836 (6) | 0.2066 (7) | 0.078 (2) | |
H46A | 0.8104 | 0.6316 | 0.2359 | 0.093* | |
C47 | 0.7244 (7) | 0.5189 (6) | 0.2503 (6) | 0.065 (2) | |
H47A | 0.6829 | 0.5219 | 0.3107 | 0.078* | |
C49 | 0.8133 (7) | 0.3561 (6) | −0.0179 (6) | 0.068 (2) | |
C50 | 0.8569 (10) | 0.2612 (8) | −0.0226 (8) | 0.104 (3) | |
H50A | 0.8519 | 0.2113 | 0.0329 | 0.125* | |
C51 | 0.9075 (12) | 0.2397 (12) | −0.1084 (12) | 0.134 (5) | |
H51A | 0.9345 | 0.1749 | −0.1109 | 0.161* | |
C52 | 0.9187 (12) | 0.3113 (14) | −0.1893 (10) | 0.135 (6) | |
H52A | 0.9554 | 0.2968 | −0.2471 | 0.162* | |
C53 | 0.8761 (11) | 0.4043 (11) | −0.1851 (8) | 0.116 (4) | |
H53A | 0.8816 | 0.4536 | −0.2410 | 0.139* | |
C54 | 0.8247 (9) | 0.4279 (8) | −0.1002 (7) | 0.090 (3) | |
H54A | 0.7975 | 0.4929 | −0.0987 | 0.108* | |
C61 | 0.0901 (9) | 0.2120 (7) | 0.3581 (7) | 0.088 (3) | |
H61A | 0.0944 | 0.1435 | 0.3735 | 0.106* | |
C62 | −0.0752 (11) | 0.2127 (10) | 0.2958 (10) | 0.141 (5) | |
H62A | −0.0621 | 0.1423 | 0.3163 | 0.212* | |
H62B | −0.0722 | 0.2309 | 0.2284 | 0.212* | |
H62C | −0.1471 | 0.2351 | 0.3286 | 0.212* | |
C63 | 0.0001 (14) | 0.3620 (11) | 0.2880 (16) | 0.216 (10) | |
H63A | 0.0583 | 0.3857 | 0.3055 | 0.324* | |
H63B | −0.0707 | 0.3889 | 0.3187 | 0.324* | |
H63C | 0.0068 | 0.3820 | 0.2201 | 0.324* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mo1 | 0.0526 (4) | 0.0527 (4) | 0.0558 (4) | 0.0030 (3) | −0.0143 (3) | −0.0202 (3) |
Mo2 | 0.0520 (4) | 0.0505 (4) | 0.0585 (4) | 0.0014 (3) | −0.0121 (3) | −0.0158 (3) |
Mo3 | 0.0526 (4) | 0.0533 (4) | 0.0552 (4) | 0.0001 (3) | −0.0135 (3) | −0.0187 (3) |
S | 0.0546 (11) | 0.0502 (10) | 0.0612 (11) | 0.0020 (8) | −0.0122 (8) | −0.0166 (8) |
S1 | 0.0644 (12) | 0.0563 (11) | 0.0591 (11) | 0.0003 (9) | −0.0170 (9) | −0.0143 (9) |
S2 | 0.0627 (12) | 0.0551 (10) | 0.0675 (12) | −0.0045 (9) | −0.0141 (9) | −0.0233 (9) |
S3 | 0.0532 (11) | 0.0605 (11) | 0.0646 (11) | 0.0057 (8) | −0.0132 (9) | −0.0248 (9) |
S11 | 0.0664 (13) | 0.0802 (14) | 0.0757 (13) | 0.0094 (10) | −0.0292 (11) | −0.0298 (11) |
S12 | 0.0805 (15) | 0.0743 (13) | 0.0780 (14) | 0.0099 (11) | −0.0227 (11) | −0.0402 (11) |
S21 | 0.0796 (15) | 0.0650 (13) | 0.0818 (14) | −0.0001 (11) | 0.0038 (11) | −0.0289 (11) |
S22 | 0.0701 (13) | 0.0593 (12) | 0.0737 (13) | −0.0065 (10) | −0.0104 (10) | −0.0133 (10) |
S31 | 0.0773 (14) | 0.0700 (13) | 0.0709 (13) | 0.0029 (11) | −0.0294 (11) | −0.0148 (10) |
S32 | 0.0767 (14) | 0.0863 (15) | 0.0696 (13) | 0.0009 (11) | −0.0129 (11) | −0.0367 (12) |
P1 | 0.0787 (15) | 0.0750 (14) | 0.0648 (13) | −0.0051 (11) | −0.0233 (11) | −0.0254 (11) |
P2 | 0.0591 (13) | 0.0713 (14) | 0.0697 (13) | 0.0013 (10) | −0.0062 (10) | −0.0137 (11) |
P3 | 0.0897 (17) | 0.0771 (15) | 0.0647 (13) | −0.0142 (12) | −0.0230 (12) | −0.0206 (11) |
O11 | 0.110 (5) | 0.092 (4) | 0.078 (4) | −0.025 (4) | −0.037 (4) | −0.022 (3) |
O12 | 0.115 (5) | 0.097 (5) | 0.064 (4) | −0.023 (4) | −0.026 (3) | −0.021 (3) |
O22 | 0.066 (4) | 0.101 (5) | 0.119 (5) | 0.012 (4) | −0.027 (4) | −0.022 (4) |
O21 | 0.063 (4) | 0.096 (4) | 0.070 (4) | −0.001 (3) | −0.009 (3) | −0.010 (3) |
C21 | 0.082 (7) | 0.125 (9) | 0.080 (7) | 0.015 (6) | −0.023 (5) | −0.024 (6) |
C22 | 0.124 (12) | 0.26 (2) | 0.144 (13) | 0.031 (13) | −0.039 (10) | 0.058 (13) |
O31 | 0.108 (6) | 0.110 (5) | 0.119 (6) | −0.011 (4) | −0.049 (5) | −0.048 (4) |
C31 | 0.161 (16) | 0.199 (18) | 0.26 (2) | −0.043 (14) | −0.102 (16) | −0.083 (16) |
C32 | 0.21 (2) | 0.35 (3) | 0.34 (3) | −0.16 (2) | −0.16 (2) | 0.09 (3) |
O32 | 0.137 (6) | 0.098 (5) | 0.069 (4) | −0.032 (4) | −0.028 (4) | −0.021 (3) |
O41 | 0.064 (3) | 0.063 (3) | 0.057 (3) | −0.007 (2) | −0.015 (2) | −0.018 (2) |
O42 | 0.054 (3) | 0.065 (3) | 0.060 (3) | −0.010 (2) | −0.014 (2) | −0.018 (2) |
O61 | 0.051 (3) | 0.068 (3) | 0.079 (4) | −0.004 (3) | −0.021 (3) | −0.009 (3) |
N41 | 0.094 (6) | 0.102 (6) | 0.083 (5) | −0.043 (5) | 0.012 (4) | −0.046 (4) |
N61 | 0.060 (4) | 0.086 (5) | 0.094 (5) | −0.009 (4) | −0.026 (4) | −0.004 (4) |
C11 | 0.151 (11) | 0.094 (8) | 0.104 (8) | −0.037 (8) | −0.054 (8) | −0.004 (6) |
C12 | 0.141 (12) | 0.115 (10) | 0.152 (12) | −0.051 (9) | −0.047 (9) | −0.012 (9) |
C13 | 0.144 (11) | 0.122 (10) | 0.099 (8) | −0.046 (9) | −0.024 (8) | −0.018 (7) |
C14 | 0.28 (2) | 0.133 (12) | 0.079 (8) | −0.062 (13) | 0.010 (10) | −0.018 (8) |
C23 | 0.081 (9) | 0.174 (15) | 0.205 (17) | 0.017 (9) | −0.067 (10) | −0.072 (13) |
C24 | 0.114 (12) | 0.209 (18) | 0.201 (18) | −0.071 (12) | −0.045 (12) | 0.014 (15) |
C33 | 0.130 (10) | 0.102 (8) | 0.104 (8) | −0.044 (7) | −0.018 (7) | −0.031 (7) |
C34 | 0.119 (9) | 0.094 (7) | 0.077 (6) | −0.022 (6) | −0.024 (6) | −0.011 (5) |
C41 | 0.051 (4) | 0.049 (4) | 0.069 (5) | 0.004 (3) | −0.014 (4) | −0.020 (4) |
C42 | 0.048 (4) | 0.060 (4) | 0.070 (5) | 0.000 (3) | −0.011 (4) | −0.023 (4) |
C43 | 0.054 (5) | 0.069 (5) | 0.070 (5) | −0.005 (4) | −0.007 (4) | −0.018 (4) |
C44 | 0.052 (5) | 0.084 (6) | 0.075 (5) | −0.015 (4) | −0.004 (4) | −0.021 (5) |
C45 | 0.065 (5) | 0.079 (6) | 0.093 (7) | −0.021 (4) | −0.019 (5) | −0.015 (5) |
C46 | 0.084 (6) | 0.070 (5) | 0.090 (6) | −0.020 (5) | −0.022 (5) | −0.026 (5) |
C47 | 0.068 (5) | 0.062 (5) | 0.067 (5) | −0.005 (4) | −0.014 (4) | −0.018 (4) |
C49 | 0.055 (5) | 0.077 (5) | 0.077 (5) | −0.006 (4) | −0.008 (4) | −0.032 (5) |
C50 | 0.119 (9) | 0.094 (8) | 0.100 (8) | −0.009 (7) | −0.014 (7) | −0.035 (6) |
C51 | 0.125 (11) | 0.130 (11) | 0.157 (13) | 0.006 (9) | −0.004 (10) | −0.084 (11) |
C52 | 0.117 (10) | 0.193 (16) | 0.106 (10) | −0.041 (11) | 0.031 (8) | −0.087 (11) |
C53 | 0.140 (11) | 0.147 (12) | 0.069 (7) | −0.043 (9) | −0.018 (7) | −0.027 (7) |
C54 | 0.094 (7) | 0.092 (7) | 0.090 (7) | −0.002 (6) | −0.031 (6) | −0.024 (6) |
C61 | 0.091 (7) | 0.076 (6) | 0.100 (7) | 0.000 (5) | −0.043 (6) | −0.007 (5) |
C62 | 0.130 (11) | 0.127 (10) | 0.176 (13) | −0.040 (9) | −0.083 (10) | 0.011 (9) |
C63 | 0.169 (16) | 0.120 (12) | 0.41 (3) | 0.021 (11) | −0.190 (19) | −0.053 (16) |
Mo1—O41 | 2.227 (5) | O11—C11 | 1.444 (12) |
Mo1—S1 | 2.289 (2) | O12—C13 | 1.456 (12) |
Mo1—S3 | 2.2969 (19) | O22—C23 | 1.422 (16) |
Mo1—S | 2.3364 (19) | O21—C21 | 1.419 (10) |
Mo1—S12 | 2.525 (2) | C21—C22 | 1.379 (13) |
Mo1—S11 | 2.538 (2) | O31—C31 | 1.372 (13) |
Mo1—Mo3 | 2.6841 (9) | C31—C32 | 1.338 (16) |
Mo1—Mo2 | 2.7490 (9) | O32—C33 | 1.437 (11) |
Mo2—O61 | 2.255 (5) | O41—C41 | 1.263 (8) |
Mo2—S1 | 2.278 (2) | O42—C41 | 1.279 (8) |
Mo2—S2 | 2.2976 (19) | O61—C61 | 1.197 (10) |
Mo2—S | 2.3377 (19) | N41—C43 | 1.388 (10) |
Mo2—S21 | 2.566 (2) | N41—C49 | 1.408 (10) |
Mo2—S22 | 2.578 (2) | N61—C61 | 1.301 (11) |
Mo2—Mo3 | 2.7567 (9) | N61—C63 | 1.416 (15) |
Mo3—O42 | 2.232 (5) | N61—C62 | 1.439 (13) |
Mo3—S2 | 2.292 (2) | C11—C12 | 1.461 (15) |
Mo3—S3 | 2.299 (2) | C13—C14 | 1.449 (16) |
Mo3—S | 2.3377 (18) | C23—C24 | 1.384 (19) |
Mo3—S31 | 2.523 (2) | C33—C34 | 1.462 (13) |
Mo3—S32 | 2.577 (2) | C41—C42 | 1.484 (10) |
S11—P1 | 1.988 (3) | C42—C47 | 1.394 (10) |
S12—P1 | 1.998 (3) | C42—C43 | 1.420 (10) |
S21—P2 | 1.980 (3) | C43—C44 | 1.405 (11) |
S22—P2 | 1.995 (3) | C44—C45 | 1.365 (11) |
S31—P3 | 1.996 (3) | C45—C46 | 1.376 (12) |
S32—P3 | 1.981 (3) | C46—C47 | 1.363 (11) |
P1—O11 | 1.571 (6) | C49—C54 | 1.362 (12) |
P1—O12 | 1.585 (6) | C49—C50 | 1.376 (13) |
P2—O21 | 1.569 (6) | C50—C51 | 1.368 (16) |
P2—O22 | 1.575 (7) | C51—C52 | 1.346 (19) |
P3—O32 | 1.568 (7) | C52—C53 | 1.345 (18) |
P3—O31 | 1.587 (7) | C53—C54 | 1.371 (15) |
O41—Mo1—S1 | 171.94 (14) | S2—Mo3—Mo2 | 53.18 (5) |
O41—Mo1—S3 | 83.57 (14) | S3—Mo3—Mo2 | 96.93 (5) |
S1—Mo1—S3 | 92.79 (7) | S—Mo3—Mo2 | 53.87 (5) |
O41—Mo1—S | 82.68 (14) | S31—Mo3—Mo2 | 104.81 (6) |
S1—Mo1—S | 105.32 (7) | S32—Mo3—Mo2 | 143.21 (6) |
S3—Mo1—S | 108.73 (7) | Mo1—Mo3—Mo2 | 60.68 (2) |
O41—Mo1—S12 | 82.30 (14) | Mo1—S—Mo3 | 70.09 (5) |
S1—Mo1—S12 | 99.12 (8) | Mo1—S—Mo2 | 72.05 (6) |
S3—Mo1—S12 | 158.87 (8) | Mo3—S—Mo2 | 72.26 (6) |
S—Mo1—S12 | 84.95 (7) | Mo2—S1—Mo1 | 74.02 (6) |
O41—Mo1—S11 | 84.37 (14) | Mo3—S2—Mo2 | 73.83 (6) |
S1—Mo1—S11 | 88.15 (8) | Mo1—S3—Mo3 | 71.46 (6) |
S3—Mo1—S11 | 85.00 (7) | P1—S11—Mo1 | 87.73 (10) |
S—Mo1—S11 | 159.85 (7) | P1—S12—Mo1 | 87.87 (10) |
S12—Mo1—S11 | 78.05 (7) | P2—S21—Mo2 | 86.58 (10) |
O41—Mo1—Mo3 | 84.83 (13) | P2—S22—Mo2 | 85.93 (10) |
S1—Mo1—Mo3 | 98.92 (5) | P3—S31—Mo3 | 87.03 (10) |
S3—Mo1—Mo3 | 54.31 (5) | P3—S32—Mo3 | 85.85 (10) |
S—Mo1—Mo3 | 54.98 (5) | O11—P1—O12 | 96.3 (3) |
S12—Mo1—Mo3 | 139.16 (6) | O11—P1—S11 | 113.7 (3) |
S11—Mo1—Mo3 | 138.80 (6) | O12—P1—S11 | 113.7 (3) |
O41—Mo1—Mo2 | 134.70 (13) | O11—P1—S12 | 113.7 (3) |
S1—Mo1—Mo2 | 52.81 (5) | O12—P1—S12 | 113.4 (3) |
S3—Mo1—Mo2 | 97.21 (5) | S11—P1—S12 | 106.19 (12) |
S—Mo1—Mo2 | 54.00 (5) | O21—P2—O22 | 100.0 (4) |
S12—Mo1—Mo2 | 103.90 (6) | O21—P2—S21 | 113.9 (3) |
S11—Mo1—Mo2 | 140.93 (6) | O22—P2—S21 | 108.1 (3) |
Mo3—Mo1—Mo2 | 60.97 (2) | O21—P2—S22 | 112.0 (3) |
O61—Mo2—S1 | 168.80 (15) | O22—P2—S22 | 113.3 (3) |
O61—Mo2—S2 | 87.40 (15) | S21—P2—S22 | 109.26 (13) |
S1—Mo2—S2 | 97.65 (7) | O32—P3—O31 | 100.0 (4) |
O61—Mo2—S | 82.53 (15) | O32—P3—S32 | 115.8 (3) |
S1—Mo2—S | 105.62 (7) | O31—P3—S32 | 108.4 (3) |
S2—Mo2—S | 104.90 (7) | O32—P3—S31 | 113.2 (3) |
O61—Mo2—S21 | 78.72 (15) | O31—P3—S31 | 112.0 (3) |
S1—Mo2—S21 | 94.02 (8) | S32—P3—S31 | 107.15 (13) |
S2—Mo2—S21 | 161.33 (8) | C11—O11—P1 | 121.6 (6) |
S—Mo2—S21 | 85.77 (7) | C13—O12—P1 | 122.4 (6) |
O61—Mo2—S22 | 84.04 (15) | C23—O22—P2 | 120.6 (7) |
S1—Mo2—S22 | 86.13 (7) | C21—O21—P2 | 120.8 (6) |
S2—Mo2—S22 | 88.15 (7) | C22—C21—O21 | 111.9 (10) |
S—Mo2—S22 | 160.76 (7) | C31—O31—P3 | 123.4 (8) |
S21—Mo2—S22 | 78.12 (7) | C32—C31—O31 | 118.4 (16) |
O61—Mo2—Mo1 | 136.19 (14) | C33—O32—P3 | 123.0 (6) |
S1—Mo2—Mo1 | 53.16 (5) | C41—O41—Mo1 | 122.6 (5) |
S2—Mo2—Mo1 | 98.17 (6) | C41—O42—Mo3 | 123.0 (5) |
S—Mo2—Mo1 | 53.95 (5) | C61—O61—Mo2 | 132.9 (6) |
S21—Mo2—Mo1 | 100.49 (6) | C43—N41—C49 | 126.9 (7) |
S22—Mo2—Mo1 | 139.25 (6) | C61—N61—C63 | 118.5 (9) |
O61—Mo2—Mo3 | 93.89 (14) | C61—N61—C62 | 126.5 (9) |
S1—Mo2—Mo3 | 97.13 (6) | C63—N61—C62 | 115.0 (9) |
S2—Mo2—Mo3 | 52.99 (5) | O11—C11—C12 | 109.3 (9) |
S—Mo2—Mo3 | 53.87 (5) | C14—C13—O12 | 111.0 (11) |
S21—Mo2—Mo3 | 139.64 (6) | C24—C23—O22 | 113.9 (14) |
S22—Mo2—Mo3 | 141.13 (5) | O32—C33—C34 | 109.7 (8) |
Mo1—Mo2—Mo3 | 58.35 (2) | O41—C41—O42 | 125.0 (7) |
O42—Mo3—S2 | 171.57 (13) | O41—C41—C42 | 117.3 (7) |
O42—Mo3—S3 | 82.10 (14) | O42—C41—C42 | 117.7 (7) |
S2—Mo3—S3 | 94.46 (7) | C47—C42—C43 | 119.2 (7) |
O42—Mo3—S | 83.34 (13) | C47—C42—C41 | 119.0 (7) |
S2—Mo3—S | 105.07 (7) | C43—C42—C41 | 121.7 (7) |
S3—Mo3—S | 108.60 (7) | N41—C43—C44 | 122.7 (7) |
O42—Mo3—S31 | 82.13 (14) | N41—C43—C42 | 119.9 (7) |
S2—Mo3—S31 | 99.04 (8) | C44—C43—C42 | 117.4 (7) |
S3—Mo3—S31 | 158.25 (8) | C45—C44—C43 | 121.6 (8) |
S—Mo3—S31 | 84.28 (7) | C44—C45—C46 | 120.5 (8) |
O42—Mo3—S32 | 82.03 (13) | C47—C46—C45 | 119.7 (8) |
S2—Mo3—S32 | 90.04 (8) | C46—C47—C42 | 121.6 (8) |
S3—Mo3—S32 | 85.33 (7) | C54—C49—C50 | 118.3 (9) |
S—Mo3—S32 | 158.16 (8) | C54—C49—N41 | 123.6 (9) |
S31—Mo3—S32 | 77.73 (8) | C50—C49—N41 | 118.1 (9) |
O42—Mo3—Mo1 | 84.12 (12) | C51—C50—C49 | 120.4 (12) |
S2—Mo3—Mo1 | 100.17 (6) | C52—C51—C50 | 120.8 (13) |
S3—Mo3—Mo1 | 54.23 (5) | C53—C52—C51 | 119.0 (12) |
S—Mo3—Mo1 | 54.93 (5) | C52—C53—C54 | 121.5 (12) |
S31—Mo3—Mo1 | 138.18 (6) | C49—C54—C53 | 120.0 (11) |
S32—Mo3—Mo1 | 138.68 (6) | O61—C61—N61 | 128.7 (9) |
O42—Mo3—Mo2 | 134.74 (12) |