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The title compound, (C8H20N)5[KMo4O8(C3H2O4)5]·2CH3CN·2H2O, was obtained from a ligand substitution reaction of [Et4N]3[Mo3(CO)9(OMe)3] with malonic acid and subsequent reaction with oxygen and water. The structure contains two Mo5+ dimers bridged by a malonate group. Each Mo atom is ligated by an additional chelating malonate group, a terminal oxide and two bridging oxides. A potassium ion occupies the cavity formed by the bridging malonate group.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805022932/su6217sup1.cif
Contains datablocks global, I, kk01a

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805022932/su6217Isup2.hkl
Contains datablock I

CCDC reference: 282646

Key indicators

  • Single-crystal X-ray study
  • T = 110 K
  • Mean [sigma](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

Computing details top

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.

Pentakis(tetraethylammonium) diaqua-µ4-malonato-tetramalonatodi-µ3-oxo-di-µ-oxo- tetraoxopotassiumdimolybdenum dihydrate acetonitrile disolvate top
Crystal data top
(C8H20N)5[KMo2O8(C3H2O4)5]·2C2H3N·2H2OF(000) = 3800
Mr = 1830.48Dx = 1.553 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 7542 reflections
a = 10.6052 (6) Åθ = 2.6–26.3°
b = 24.2012 (16) ŵ = 0.76 mm1
c = 30.778 (2) ÅT = 110 K
β = 97.592 (4)°Block, red
V = 7830.3 (9) Å30.20 × 0.15 × 0.09 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
15993 independent reflections
Radiation source: fine-focus sealed tube12107 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.061
φ and ω scansθmax = 26.4°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1313
Tmin = 0.856, Tmax = 0.934k = 3030
128367 measured reflectionsl = 3838
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075H 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 parametersΔρmax = 0.80 e Å3
0 restraintsΔρmin = 0.66 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mo10.34838 (2)0.391134 (9)0.911383 (7)0.01560 (6)
Mo20.37558 (2)0.384765 (9)0.830372 (7)0.01458 (6)
Mo30.35211 (2)0.086271 (9)0.912948 (7)0.01353 (6)
Mo40.35432 (2)0.083494 (9)0.830146 (7)0.01343 (6)
K10.48053 (6)0.23145 (2)0.84046 (2)0.01951 (13)
O10.22091 (17)0.31250 (7)0.89755 (6)0.0181 (4)
O20.26016 (17)0.30399 (7)0.82776 (6)0.0170 (4)
O30.22640 (17)0.16480 (7)0.89846 (6)0.0167 (4)
O40.24113 (16)0.16498 (7)0.82627 (6)0.0165 (4)
O50.46294 (16)0.34697 (7)0.88110 (6)0.0178 (4)
O60.23723 (17)0.41365 (7)0.85858 (6)0.0182 (4)
O70.43469 (18)0.44848 (7)0.92649 (6)0.0221 (4)
O80.46709 (17)0.44096 (7)0.82363 (6)0.0195 (4)
O90.41465 (17)0.34198 (7)0.96586 (6)0.0185 (4)
O100.42579 (19)0.31956 (8)1.03631 (6)0.0262 (5)
O110.20013 (17)0.41090 (8)0.94696 (6)0.0219 (4)
O120.13032 (19)0.44398 (9)1.00716 (7)0.0348 (5)
O130.48276 (16)0.33199 (7)0.79339 (6)0.0178 (4)
O140.59340 (18)0.31951 (8)0.73775 (6)0.0246 (4)
O150.25670 (17)0.39321 (7)0.77047 (6)0.0182 (4)
O160.22300 (18)0.39089 (8)0.69752 (6)0.0239 (4)
O170.45622 (16)0.12553 (7)0.87571 (6)0.0156 (4)
O180.22793 (16)0.05833 (7)0.86564 (6)0.0166 (4)
O190.44077 (17)0.03022 (7)0.93011 (6)0.0185 (4)
O200.44340 (17)0.02685 (7)0.82293 (6)0.0181 (4)
O210.43760 (16)0.13936 (7)0.96288 (6)0.0166 (4)
O220.50245 (19)0.16025 (8)1.03258 (6)0.0282 (5)
O230.21167 (16)0.07580 (7)0.95410 (6)0.0178 (4)
O240.14217 (18)0.07920 (8)1.01911 (6)0.0225 (4)
O250.44425 (17)0.13244 (7)0.78623 (6)0.0173 (4)
O260.51274 (17)0.14692 (8)0.72218 (6)0.0212 (4)
O270.21617 (17)0.06954 (7)0.77586 (6)0.0176 (4)
O280.15280 (18)0.06077 (8)0.70432 (6)0.0261 (5)
O290.6709 (2)0.21986 (10)0.78492 (8)0.0309 (5)
O300.5369 (2)0.23928 (11)0.93104 (8)0.0283 (5)
N10.8198 (2)0.39291 (10)0.91069 (9)0.0279 (6)
N20.8249 (2)0.08146 (9)0.90899 (7)0.0192 (5)
N30.7882 (2)0.07549 (9)0.66626 (7)0.0179 (5)
N40.2851 (2)0.23739 (9)0.64150 (7)0.0168 (5)
N50.8485 (2)0.39353 (9)0.66477 (8)0.0190 (5)
N60.8641 (3)0.23326 (11)0.60820 (9)0.0363 (7)
N70.0215 (3)0.20908 (13)0.50366 (10)0.0448 (8)
C10.2084 (2)0.28925 (10)0.86072 (9)0.0173 (6)
C20.1224 (2)0.23751 (10)0.85492 (9)0.0175 (6)
H2A0.06220.23810.87690.021*
H2B0.07220.23800.82540.021*
C30.2023 (2)0.18469 (10)0.86041 (9)0.0152 (5)
C40.2132 (3)0.42212 (11)0.98902 (9)0.0228 (6)
C50.3410 (3)0.40861 (11)1.01562 (9)0.0226 (6)
H5A0.40270.43761.01000.027*
H5B0.33110.41031.04710.027*
C60.3969 (2)0.35259 (11)1.00628 (9)0.0201 (6)
C70.5114 (2)0.34439 (11)0.75491 (9)0.0176 (6)
C80.4390 (2)0.39210 (11)0.73030 (9)0.0186 (6)
H8A0.47440.42740.74270.022*
H8B0.45360.39070.69920.022*
C90.2956 (3)0.39165 (10)0.73220 (9)0.0177 (6)
C100.2375 (3)0.06655 (10)0.73534 (9)0.0167 (6)
C110.3762 (3)0.06918 (11)0.72666 (9)0.0195 (6)
H11A0.42050.03550.73890.023*
H11B0.37790.06870.69460.023*
C120.4498 (2)0.11956 (11)0.74577 (9)0.0171 (6)
C130.2301 (3)0.07885 (10)0.99689 (9)0.0174 (6)
C140.3682 (2)0.08106 (10)1.01881 (9)0.0176 (6)
H14A0.36900.08181.05100.021*
H14B0.41230.04691.01140.021*
C150.4418 (3)0.13079 (11)1.00526 (9)0.0180 (6)
C160.7724 (3)0.33377 (13)0.91627 (12)0.0382 (8)
H16A0.83240.31510.93900.046*
H16B0.68890.33570.92730.046*
C170.7581 (3)0.29870 (14)0.87547 (12)0.0431 (9)
H17A0.72730.26190.88230.065*
H17B0.84060.29530.86470.065*
H17C0.69690.31610.85290.065*
C180.8597 (3)0.41434 (14)0.95720 (11)0.0409 (9)
H18A0.92780.39010.97170.049*
H18B0.89610.45180.95530.049*
C190.7531 (4)0.41714 (16)0.98581 (12)0.0507 (10)
H19A0.78700.43091.01500.076*
H19B0.71730.38010.98850.076*
H19C0.68630.44210.97240.076*
C200.9406 (3)0.39302 (14)0.88900 (12)0.0379 (8)
H20A0.98900.35900.89800.045*
H20B0.99330.42480.90060.045*
C210.9237 (3)0.39614 (17)0.83905 (13)0.0511 (10)
H21A1.00730.39580.82880.077*
H21B0.87890.43030.82950.077*
H21C0.87400.36430.82680.077*
C220.7144 (3)0.42770 (12)0.88709 (10)0.0267 (7)
H22A0.63660.42200.90110.032*
H22B0.69610.41460.85640.032*
C230.7427 (3)0.48886 (13)0.88659 (11)0.0366 (8)
H23A0.66990.50840.87060.055*
H23B0.81820.49520.87210.055*
H23C0.75820.50270.91680.055*
C240.7826 (3)0.14082 (11)0.91418 (10)0.0257 (7)
H24A0.76530.15790.88480.031*
H24B0.70190.14060.92710.031*
C250.8784 (3)0.17608 (12)0.94255 (11)0.0368 (8)
H25A0.84470.21360.94430.055*
H25B0.95810.17740.92970.055*
H25C0.89440.16010.97200.055*
C260.8575 (3)0.05386 (12)0.95367 (9)0.0237 (6)
H26A0.87630.01440.94910.028*
H26B0.93570.07110.96900.028*
C270.7534 (3)0.05768 (12)0.98308 (10)0.0288 (7)
H27A0.78160.03931.01100.043*
H27B0.67620.03960.96870.043*
H27C0.73520.09660.98840.043*
C280.9445 (3)0.07900 (12)0.88651 (9)0.0238 (6)
H28A1.01340.09900.90500.029*
H28B0.97100.03990.88500.029*
C290.9314 (3)0.10303 (13)0.84070 (10)0.0287 (7)
H29A1.01270.09970.82900.043*
H29B0.90780.14210.84170.043*
H29C0.86540.08290.82170.043*
C300.7136 (2)0.05196 (11)0.88175 (9)0.0209 (6)
H30A0.63960.05270.89830.025*
H30B0.69000.07300.85430.025*
C310.7391 (3)0.00753 (12)0.86993 (10)0.0277 (7)
H31A0.66300.02300.85270.042*
H31B0.76020.02920.89680.042*
H31C0.81040.00880.85270.042*
C320.7783 (3)0.13290 (11)0.68557 (10)0.0286 (7)
H32A0.75920.15960.66120.034*
H32B0.70580.13340.70280.034*
C330.8963 (3)0.15232 (13)0.71479 (11)0.0390 (8)
H33A0.88180.18950.72570.059*
H33B0.96850.15300.69800.059*
H33C0.91480.12700.73960.059*
C340.6586 (3)0.05865 (13)0.64267 (10)0.0261 (7)
H34A0.66320.01950.63370.031*
H34B0.59580.06100.66370.031*
C350.6103 (3)0.09240 (15)0.60286 (11)0.0425 (9)
H35A0.52670.07850.59010.064*
H35B0.66990.08950.58120.064*
H35C0.60270.13120.61140.064*
C360.8875 (3)0.07781 (12)0.63492 (10)0.0237 (6)
H36A0.86950.11030.61550.028*
H36B0.97200.08360.65220.028*
C370.8940 (3)0.02714 (12)0.60673 (11)0.0351 (8)
H37A0.95960.03240.58750.053*
H37B0.81140.02130.58890.053*
H37C0.91530.00510.62550.053*
C380.8278 (3)0.03316 (11)0.70203 (9)0.0221 (6)
H38A0.82970.00380.68830.026*
H38B0.91530.04180.71570.026*
C390.7421 (3)0.03053 (12)0.73767 (9)0.0249 (7)
H39A0.77400.00240.75920.037*
H39B0.65550.02090.72470.037*
H39C0.74130.06660.75210.037*
C400.2380 (3)0.26774 (11)0.59912 (9)0.0217 (6)
H40A0.14760.25800.59030.026*
H40B0.28660.25430.57590.026*
C410.2490 (3)0.33042 (11)0.60145 (10)0.0275 (7)
H41A0.21690.34630.57280.041*
H41B0.33830.34080.60940.041*
H41C0.19870.34450.62360.041*
C420.4186 (3)0.25581 (11)0.65977 (9)0.0204 (6)
H42A0.41430.29440.67020.024*
H42B0.44880.23250.68550.024*
C430.5159 (3)0.25307 (12)0.62794 (10)0.0253 (7)
H43A0.59830.26610.64250.038*
H43B0.48820.27650.60250.038*
H43C0.52400.21480.61820.038*
C440.2878 (3)0.17594 (11)0.63136 (9)0.0202 (6)
H44A0.34670.16990.60940.024*
H44B0.32300.15610.65840.024*
C450.1602 (3)0.15043 (12)0.61419 (10)0.0277 (7)
H45A0.17140.11090.60890.041*
H45B0.12560.16860.58670.041*
H45C0.10130.15530.63590.041*
C460.1957 (3)0.25081 (11)0.67494 (9)0.0204 (6)
H46A0.10780.24140.66210.024*
H46B0.19850.29110.68040.024*
C470.2252 (3)0.22099 (13)0.71881 (9)0.0282 (7)
H47A0.16420.23250.73840.042*
H47B0.31160.23030.73220.042*
H47C0.21860.18100.71410.042*
C480.9336 (3)0.34549 (11)0.68220 (10)0.0224 (6)
H48A0.93330.31770.65860.027*
H48B1.02180.35940.68910.027*
C490.8974 (3)0.31689 (13)0.72248 (11)0.0346 (8)
H49A0.95750.28680.73100.052*
H49B0.81120.30180.71600.052*
H49C0.90020.34350.74660.052*
C500.9117 (3)0.42265 (12)0.62942 (11)0.0316 (7)
H50A0.86550.45750.62160.038*
H50B0.99980.43250.64180.038*
C510.9164 (3)0.38928 (15)0.58799 (11)0.0436 (9)
H51A0.95850.41090.56720.065*
H51B0.82960.38030.57480.065*
H51C0.96400.35510.59520.065*
C520.7181 (2)0.37066 (11)0.64618 (9)0.0187 (6)
H52A0.73050.34090.62510.022*
H52B0.67870.35380.67040.022*
C530.6266 (3)0.41277 (11)0.62338 (9)0.0239 (6)
H53A0.54630.39450.61230.036*
H53B0.66360.42930.59890.036*
H53C0.61070.44170.64420.036*
C540.8305 (3)0.43425 (11)0.70084 (10)0.0264 (7)
H54A0.78410.41560.72250.032*
H54B0.77660.46510.68800.032*
C550.9534 (3)0.45810 (13)0.72465 (12)0.0390 (9)
H55A0.93360.48380.74740.058*
H55B0.99910.47780.70370.058*
H55C1.00680.42810.73820.058*
C560.7984 (3)0.23603 (11)0.57565 (11)0.0260 (7)
C570.7131 (3)0.24019 (13)0.53418 (10)0.0315 (7)
H57A0.64430.21310.53400.047*
H57B0.76110.23270.50970.047*
H57C0.67700.27750.53120.047*
C580.1060 (3)0.23411 (13)0.49497 (10)0.0283 (7)
C590.2131 (3)0.26719 (12)0.48391 (10)0.0276 (7)
H59A0.19120.30650.48450.041*
H59B0.23150.25720.45450.041*
H59C0.28820.26000.50530.041*
H20.651 (3)0.2495 (15)0.7726 (12)0.042 (11)*
H10.626 (3)0.1973 (15)0.7680 (12)0.049 (12)*
H30.509 (4)0.2647 (15)0.9402 (12)0.045 (13)*
H40.513 (4)0.2140 (16)0.9408 (13)0.053 (14)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mo10.01599 (12)0.01688 (12)0.01367 (12)0.00275 (9)0.00102 (10)0.00122 (9)
Mo20.01467 (12)0.01537 (11)0.01358 (12)0.00139 (9)0.00144 (9)0.00140 (9)
Mo30.01375 (12)0.01466 (11)0.01207 (12)0.00213 (9)0.00124 (9)0.00040 (9)
Mo40.01333 (12)0.01456 (11)0.01234 (12)0.00232 (9)0.00151 (9)0.00028 (9)
K10.0166 (3)0.0194 (3)0.0225 (3)0.0005 (2)0.0027 (3)0.0027 (2)
O10.0187 (10)0.0201 (10)0.0159 (10)0.0014 (8)0.0032 (8)0.0000 (8)
O20.0178 (10)0.0181 (9)0.0159 (10)0.0006 (8)0.0051 (8)0.0013 (8)
O30.0184 (10)0.0177 (9)0.0138 (10)0.0018 (8)0.0009 (8)0.0007 (8)
O40.0142 (10)0.0203 (9)0.0151 (10)0.0012 (8)0.0024 (8)0.0015 (8)
O50.0161 (10)0.0190 (9)0.0180 (10)0.0025 (8)0.0015 (8)0.0028 (8)
O60.0189 (10)0.0199 (10)0.0157 (10)0.0032 (8)0.0016 (8)0.0007 (8)
O70.0242 (11)0.0232 (10)0.0184 (10)0.0027 (8)0.0015 (8)0.0001 (8)
O80.0208 (10)0.0202 (10)0.0173 (10)0.0007 (8)0.0018 (8)0.0014 (8)
O90.0221 (10)0.0202 (10)0.0131 (10)0.0055 (8)0.0020 (8)0.0010 (8)
O100.0330 (12)0.0297 (11)0.0155 (10)0.0052 (9)0.0010 (9)0.0048 (9)
O110.0210 (10)0.0269 (11)0.0174 (11)0.0053 (8)0.0005 (8)0.0012 (8)
O120.0260 (12)0.0507 (14)0.0276 (12)0.0136 (11)0.0031 (10)0.0085 (10)
O130.0162 (10)0.0196 (9)0.0177 (10)0.0020 (8)0.0031 (8)0.0007 (8)
O140.0189 (10)0.0330 (11)0.0229 (11)0.0044 (9)0.0074 (9)0.0016 (9)
O150.0168 (10)0.0221 (10)0.0155 (10)0.0014 (8)0.0019 (8)0.0023 (8)
O160.0207 (10)0.0331 (11)0.0165 (11)0.0012 (9)0.0023 (9)0.0004 (8)
O170.0129 (9)0.0176 (9)0.0159 (10)0.0023 (7)0.0004 (8)0.0006 (7)
O180.0169 (10)0.0196 (9)0.0132 (9)0.0043 (8)0.0013 (8)0.0015 (7)
O190.0201 (10)0.0171 (9)0.0182 (10)0.0023 (8)0.0025 (8)0.0005 (8)
O200.0181 (10)0.0181 (9)0.0176 (10)0.0008 (8)0.0012 (8)0.0000 (8)
O210.0168 (10)0.0187 (9)0.0138 (10)0.0036 (8)0.0000 (8)0.0003 (7)
O220.0381 (13)0.0288 (11)0.0160 (11)0.0147 (10)0.0024 (9)0.0018 (9)
O230.0150 (10)0.0247 (10)0.0138 (10)0.0040 (8)0.0021 (8)0.0022 (8)
O240.0207 (11)0.0296 (11)0.0182 (10)0.0038 (9)0.0057 (9)0.0022 (8)
O250.0182 (10)0.0193 (9)0.0146 (10)0.0027 (8)0.0030 (8)0.0011 (8)
O260.0202 (10)0.0250 (10)0.0199 (11)0.0001 (8)0.0083 (8)0.0042 (8)
O270.0164 (10)0.0223 (10)0.0139 (10)0.0027 (8)0.0009 (8)0.0007 (8)
O280.0206 (11)0.0394 (12)0.0167 (11)0.0013 (9)0.0032 (9)0.0013 (9)
O290.0272 (13)0.0272 (12)0.0385 (14)0.0011 (10)0.0054 (11)0.0017 (11)
O300.0367 (14)0.0193 (12)0.0306 (13)0.0007 (11)0.0111 (11)0.0028 (11)
N10.0182 (13)0.0214 (13)0.0439 (17)0.0048 (10)0.0030 (12)0.0010 (11)
N20.0157 (12)0.0203 (12)0.0208 (13)0.0023 (10)0.0007 (10)0.0023 (10)
N30.0121 (11)0.0190 (11)0.0222 (13)0.0000 (9)0.0010 (10)0.0004 (9)
N40.0181 (12)0.0172 (11)0.0150 (12)0.0004 (9)0.0023 (10)0.0005 (9)
N50.0138 (12)0.0169 (11)0.0264 (14)0.0013 (9)0.0035 (10)0.0020 (10)
N60.0380 (17)0.0356 (16)0.0345 (17)0.0028 (13)0.0011 (14)0.0034 (13)
N70.0385 (18)0.0516 (19)0.0418 (19)0.0076 (15)0.0042 (15)0.0065 (15)
C10.0132 (14)0.0152 (13)0.0224 (15)0.0047 (11)0.0012 (12)0.0014 (11)
C20.0133 (14)0.0207 (14)0.0185 (14)0.0007 (11)0.0029 (11)0.0015 (11)
C30.0112 (13)0.0158 (13)0.0182 (15)0.0039 (10)0.0004 (11)0.0031 (11)
C40.0221 (16)0.0242 (15)0.0219 (16)0.0023 (12)0.0018 (13)0.0014 (12)
C50.0225 (16)0.0274 (15)0.0171 (15)0.0031 (12)0.0009 (12)0.0010 (12)
C60.0139 (14)0.0263 (15)0.0196 (15)0.0006 (12)0.0001 (12)0.0015 (12)
C70.0141 (14)0.0219 (14)0.0165 (15)0.0051 (11)0.0009 (12)0.0004 (11)
C80.0190 (15)0.0193 (14)0.0172 (15)0.0028 (11)0.0016 (12)0.0018 (11)
C90.0197 (15)0.0130 (13)0.0198 (15)0.0005 (11)0.0002 (12)0.0018 (11)
C100.0181 (14)0.0145 (13)0.0169 (15)0.0002 (11)0.0004 (12)0.0000 (11)
C110.0202 (15)0.0207 (14)0.0180 (15)0.0014 (11)0.0034 (12)0.0005 (11)
C120.0109 (13)0.0196 (14)0.0208 (15)0.0050 (11)0.0022 (11)0.0049 (11)
C130.0200 (15)0.0133 (13)0.0188 (15)0.0001 (11)0.0023 (12)0.0010 (11)
C140.0190 (14)0.0170 (13)0.0163 (14)0.0017 (11)0.0003 (11)0.0002 (11)
C150.0174 (14)0.0181 (13)0.0183 (15)0.0025 (11)0.0016 (12)0.0035 (11)
C160.036 (2)0.0283 (17)0.048 (2)0.0044 (15)0.0048 (17)0.0034 (15)
C170.045 (2)0.037 (2)0.045 (2)0.0047 (16)0.0037 (18)0.0030 (16)
C180.042 (2)0.042 (2)0.035 (2)0.0055 (16)0.0104 (16)0.0107 (16)
C190.065 (3)0.058 (2)0.030 (2)0.013 (2)0.0073 (19)0.0034 (17)
C200.0158 (16)0.0373 (19)0.060 (2)0.0063 (14)0.0025 (16)0.0100 (17)
C210.0259 (19)0.072 (3)0.059 (3)0.0060 (18)0.0179 (18)0.016 (2)
C220.0163 (15)0.0360 (17)0.0273 (17)0.0022 (13)0.0008 (13)0.0004 (13)
C230.0312 (18)0.0329 (18)0.045 (2)0.0037 (14)0.0024 (16)0.0129 (15)
C240.0329 (18)0.0156 (14)0.0275 (17)0.0023 (12)0.0001 (14)0.0019 (12)
C250.055 (2)0.0248 (16)0.0298 (18)0.0110 (15)0.0004 (16)0.0055 (14)
C260.0238 (16)0.0225 (15)0.0227 (16)0.0023 (12)0.0042 (13)0.0007 (12)
C270.0320 (18)0.0271 (16)0.0271 (17)0.0073 (14)0.0033 (14)0.0012 (13)
C280.0119 (14)0.0295 (16)0.0291 (17)0.0033 (12)0.0002 (12)0.0000 (13)
C290.0185 (15)0.0416 (18)0.0264 (17)0.0077 (14)0.0037 (13)0.0031 (14)
C300.0112 (14)0.0264 (15)0.0241 (16)0.0044 (12)0.0012 (12)0.0056 (12)
C310.0240 (16)0.0269 (16)0.0319 (18)0.0047 (13)0.0024 (14)0.0070 (13)
C320.0306 (17)0.0196 (15)0.0374 (19)0.0025 (13)0.0110 (15)0.0029 (13)
C330.045 (2)0.0316 (18)0.043 (2)0.0156 (16)0.0146 (17)0.0115 (15)
C340.0115 (14)0.0355 (17)0.0299 (17)0.0012 (13)0.0022 (12)0.0042 (14)
C350.0288 (19)0.055 (2)0.041 (2)0.0053 (17)0.0090 (16)0.0124 (17)
C360.0159 (15)0.0267 (15)0.0295 (17)0.0000 (12)0.0062 (13)0.0048 (13)
C370.038 (2)0.0271 (16)0.043 (2)0.0026 (14)0.0165 (16)0.0001 (15)
C380.0217 (15)0.0187 (14)0.0243 (16)0.0003 (12)0.0024 (12)0.0042 (12)
C390.0268 (17)0.0227 (15)0.0244 (16)0.0006 (12)0.0002 (13)0.0005 (12)
C400.0238 (16)0.0277 (15)0.0129 (14)0.0020 (12)0.0002 (12)0.0021 (12)
C410.0329 (18)0.0258 (16)0.0236 (16)0.0064 (13)0.0025 (14)0.0083 (13)
C420.0184 (15)0.0223 (14)0.0192 (15)0.0029 (11)0.0016 (12)0.0001 (11)
C430.0209 (16)0.0246 (15)0.0308 (17)0.0040 (12)0.0050 (13)0.0038 (13)
C440.0213 (15)0.0190 (14)0.0208 (15)0.0007 (11)0.0038 (12)0.0018 (11)
C450.0253 (17)0.0263 (16)0.0318 (18)0.0069 (13)0.0057 (14)0.0036 (13)
C460.0203 (15)0.0222 (14)0.0194 (15)0.0060 (12)0.0058 (12)0.0005 (11)
C470.0303 (18)0.0349 (17)0.0209 (16)0.0078 (14)0.0088 (14)0.0065 (13)
C480.0164 (15)0.0169 (14)0.0341 (18)0.0040 (11)0.0038 (13)0.0011 (12)
C490.0296 (18)0.0318 (17)0.043 (2)0.0105 (14)0.0064 (15)0.0111 (15)
C500.0234 (17)0.0289 (16)0.043 (2)0.0065 (13)0.0076 (15)0.0123 (14)
C510.040 (2)0.062 (2)0.032 (2)0.0040 (18)0.0176 (17)0.0150 (17)
C520.0149 (14)0.0190 (14)0.0221 (15)0.0031 (11)0.0025 (12)0.0055 (11)
C530.0211 (16)0.0217 (15)0.0277 (17)0.0002 (12)0.0007 (13)0.0013 (12)
C540.0215 (16)0.0205 (14)0.0352 (18)0.0043 (12)0.0037 (13)0.0115 (13)
C550.0303 (18)0.0303 (17)0.052 (2)0.0030 (14)0.0107 (16)0.0150 (16)
C560.0239 (17)0.0206 (15)0.0355 (19)0.0024 (12)0.0109 (15)0.0004 (13)
C570.0285 (18)0.0345 (17)0.0308 (18)0.0027 (14)0.0014 (14)0.0013 (14)
C580.0340 (19)0.0296 (16)0.0189 (16)0.0039 (15)0.0046 (14)0.0011 (13)
C590.0318 (18)0.0290 (16)0.0221 (16)0.0001 (13)0.0042 (14)0.0031 (13)
Geometric parameters (Å, º) top
Mo1—O71.6935 (19)C19—H19C0.9800
Mo1—O51.9459 (18)C20—C211.526 (5)
Mo1—O61.9549 (18)C20—H20A0.9900
Mo1—O112.0867 (18)C20—H20B0.9900
Mo1—O92.0997 (17)C21—H21A0.9800
Mo1—O12.3405 (18)C21—H21B0.9800
Mo1—Mo22.5522 (4)C21—H21C0.9800
Mo2—O81.6993 (18)C22—C231.511 (4)
Mo2—O61.9317 (18)C22—H22A0.9900
Mo2—O51.9366 (17)C22—H22B0.9900
Mo2—O152.1015 (18)C23—H23A0.9800
Mo2—O132.1356 (17)C23—H23B0.9800
Mo2—O22.3023 (17)C23—H23C0.9800
Mo2—K13.8744 (6)C24—C251.513 (4)
Mo3—O191.6947 (18)C24—H24A0.9900
Mo3—O171.9416 (17)C24—H24B0.9900
Mo3—O181.9506 (17)C25—H25A0.9800
Mo3—O232.0941 (18)C25—H25B0.9800
Mo3—O212.1134 (17)C25—H25C0.9800
Mo3—O32.3304 (17)C26—C271.520 (4)
Mo3—Mo42.5526 (4)C26—H26A0.9900
Mo4—O201.6960 (17)C26—H26B0.9900
Mo4—O181.9360 (17)C27—H27A0.9800
Mo4—O171.9415 (17)C27—H27B0.9800
Mo4—O272.0990 (18)C27—H27C0.9800
Mo4—O252.1167 (18)C28—C291.515 (4)
Mo4—O42.3036 (17)C28—H28A0.9900
Mo4—K13.8212 (6)C28—H28B0.9900
K1—O302.779 (2)C29—H29A0.9800
K1—O172.8087 (18)C29—H29B0.9800
K1—O292.826 (2)C29—H29C0.9800
K1—O132.8334 (18)C30—C311.518 (4)
K1—O22.9077 (18)C30—H30A0.9900
K1—O252.9165 (18)C30—H30B0.9900
K1—O42.9885 (18)C31—H31A0.9800
K1—O53.0786 (18)C31—H31B0.9800
K1—C33.293 (3)C31—H31C0.9800
K1—C13.339 (3)C32—C331.516 (4)
K1—H22.97 (4)C32—H32A0.9900
K1—H12.99 (4)C32—H32B0.9900
K1—H43.09 (4)C33—H33A0.9800
O1—C11.257 (3)C33—H33B0.9800
O2—C11.267 (3)C33—H33C0.9800
O3—C31.261 (3)C34—C351.505 (4)
O4—C31.271 (3)C34—H34A0.9900
O9—C61.308 (3)C34—H34B0.9900
O10—C61.230 (3)C35—H35A0.9800
O11—C41.312 (3)C35—H35B0.9800
O12—C41.222 (3)C35—H35C0.9800
O13—C71.296 (3)C36—C371.509 (4)
O14—C71.233 (3)C36—H36A0.9900
O15—C91.299 (3)C36—H36B0.9900
O16—C91.231 (3)C37—H37A0.9800
O21—C151.316 (3)C37—H37B0.9800
O22—C151.219 (3)C37—H37C0.9800
O23—C131.308 (3)C38—C391.516 (4)
O24—C131.227 (3)C38—H38A0.9900
O25—C121.293 (3)C38—H38B0.9900
O26—C121.241 (3)C39—H39A0.9800
O27—C101.299 (3)C39—H39B0.9800
O28—C101.230 (3)C39—H39C0.9800
O29—H20.83 (4)C40—C411.522 (4)
O29—H10.85 (4)C40—H40A0.9900
O30—H30.75 (4)C40—H40B0.9900
O30—H40.74 (4)C41—H41A0.9800
N1—C221.508 (4)C41—H41B0.9800
N1—C201.521 (4)C41—H41C0.9800
N1—C181.529 (4)C42—C431.515 (4)
N1—C161.534 (4)C42—H42A0.9900
N2—C241.520 (3)C42—H42B0.9900
N2—C281.523 (3)C43—H43A0.9800
N2—C261.527 (3)C43—H43B0.9800
N2—C301.531 (3)C43—H43C0.9800
N3—C321.520 (3)C44—C451.517 (4)
N3—C361.520 (3)C44—H44A0.9900
N3—C381.522 (3)C44—H44B0.9900
N3—C341.522 (3)C45—H45A0.9800
N4—C421.520 (3)C45—H45B0.9800
N4—C441.521 (3)C45—H45C0.9800
N4—C401.522 (3)C46—C471.527 (4)
N4—C461.524 (3)C46—H46A0.9900
N5—C541.515 (3)C46—H46B0.9900
N5—C501.524 (4)C47—H47A0.9800
N5—C481.525 (3)C47—H47B0.9800
N5—C521.528 (3)C47—H47C0.9800
N6—C561.144 (4)C48—C491.513 (4)
N7—C581.142 (4)C48—H48A0.9900
C1—C21.546 (4)C48—H48B0.9900
C2—C31.531 (3)C49—H49A0.9800
C2—H2A0.9900C49—H49B0.9800
C2—H2B0.9900C49—H49C0.9800
C4—C51.523 (4)C50—C511.516 (5)
C5—C61.522 (4)C50—H50A0.9900
C5—H5A0.9900C50—H50B0.9900
C5—H5B0.9900C51—H51A0.9800
C7—C81.531 (4)C51—H51B0.9800
C8—C91.529 (4)C51—H51C0.9800
C8—H8A0.9900C52—C531.514 (4)
C8—H8B0.9900C52—H52A0.9900
C10—C111.530 (4)C52—H52B0.9900
C11—C121.523 (4)C53—H53A0.9800
C11—H11A0.9900C53—H53B0.9800
C11—H11B0.9900C53—H53C0.9800
C13—C141.531 (4)C54—C551.522 (4)
C14—C151.522 (4)C54—H54A0.9900
C14—H14A0.9900C54—H54B0.9900
C14—H14B0.9900C55—H55A0.9800
C16—C171.507 (5)C55—H55B0.9800
C16—H16A0.9900C55—H55C0.9800
C16—H16B0.9900C56—C571.467 (4)
C17—H17A0.9800C57—H57A0.9800
C17—H17B0.9800C57—H57B0.9800
C17—H17C0.9800C57—H57C0.9800
C18—C191.524 (5)C58—C591.466 (4)
C18—H18A0.9900C59—H59A0.9800
C18—H18B0.9900C59—H59B0.9800
C19—H19A0.9800C59—H59C0.9800
C19—H19B0.9800
O7—Mo1—O5103.45 (8)O10—C6—O9122.3 (3)
O7—Mo1—O6104.15 (8)O10—C6—C5120.1 (2)
O5—Mo1—O695.79 (7)O9—C6—C5117.6 (2)
O7—Mo1—O1194.90 (8)O14—C7—O13122.8 (2)
O5—Mo1—O11159.82 (7)O14—C7—C8119.5 (2)
O6—Mo1—O1187.65 (7)O13—C7—C8117.7 (2)
O7—Mo1—O997.66 (8)C9—C8—C7114.3 (2)
O5—Mo1—O984.67 (7)C9—C8—H8A108.7
O6—Mo1—O9157.40 (7)C7—C8—H8A108.7
O11—Mo1—O984.65 (7)C9—C8—H8B108.7
O7—Mo1—O1174.01 (8)C7—C8—H8B108.7
O5—Mo1—O181.29 (7)H8A—C8—H8B107.6
O6—Mo1—O178.76 (7)O16—C9—O15123.3 (3)
O11—Mo1—O179.90 (7)O16—C9—C8118.6 (2)
O9—Mo1—O178.99 (7)O15—C9—C8118.1 (2)
O7—Mo1—Mo2101.01 (6)O28—C10—O27123.4 (2)
O5—Mo1—Mo248.74 (5)O28—C10—C11119.3 (2)
O6—Mo1—Mo248.56 (5)O27—C10—C11117.3 (2)
O11—Mo1—Mo2135.78 (5)C12—C11—C10114.9 (2)
O9—Mo1—Mo2132.59 (5)C12—C11—H11A108.5
O1—Mo1—Mo284.86 (4)C10—C11—H11A108.5
O8—Mo2—O6104.19 (8)C12—C11—H11B108.5
O8—Mo2—O5104.85 (8)C10—C11—H11B108.5
O6—Mo2—O596.86 (7)H11A—C11—H11B107.5
O8—Mo2—O1595.81 (8)O26—C12—O25122.1 (2)
O6—Mo2—O1587.47 (7)O26—C12—C11119.3 (2)
O5—Mo2—O15157.06 (7)O25—C12—C11118.6 (2)
O8—Mo2—O1393.49 (8)O24—C13—O23122.6 (2)
O6—Mo2—O13160.96 (7)O24—C13—C14120.5 (2)
O5—Mo2—O1385.16 (7)O23—C13—C14116.9 (2)
O15—Mo2—O1383.71 (7)C15—C14—C13113.7 (2)
O8—Mo2—O2170.03 (8)C15—C14—H14A108.8
O6—Mo2—O283.75 (7)C13—C14—H14A108.8
O5—Mo2—O279.78 (7)C15—C14—H14B108.8
O15—Mo2—O278.31 (7)C13—C14—H14B108.8
O13—Mo2—O277.97 (6)H14A—C14—H14B107.7
O8—Mo2—Mo1102.18 (6)O22—C15—O21122.5 (2)
O6—Mo2—Mo149.35 (5)O22—C15—C14121.1 (2)
O5—Mo2—Mo149.06 (5)O21—C15—C14116.4 (2)
O15—Mo2—Mo1135.98 (5)C17—C16—N1115.5 (3)
O13—Mo2—Mo1133.91 (5)C17—C16—H16A108.4
O2—Mo2—Mo187.55 (4)N1—C16—H16A108.4
O8—Mo2—K1127.85 (6)C17—C16—H16B108.4
O6—Mo2—K1122.53 (5)N1—C16—H16B108.4
O5—Mo2—K151.78 (5)H16A—C16—H16B107.5
O15—Mo2—K1107.23 (5)C16—C17—H17A109.5
O13—Mo2—K145.77 (5)C16—C17—H17B109.5
O2—Mo2—K148.35 (4)H17A—C17—H17B109.5
Mo1—Mo2—K192.746 (12)C16—C17—H17C109.5
O19—Mo3—O17103.90 (8)H17A—C17—H17C109.5
O19—Mo3—O18104.32 (8)H17B—C17—H17C109.5
O17—Mo3—O1896.29 (7)C19—C18—N1114.9 (3)
O19—Mo3—O2397.14 (8)C19—C18—H18A108.5
O17—Mo3—O23157.16 (7)N1—C18—H18A108.5
O18—Mo3—O2386.88 (7)C19—C18—H18B108.5
O19—Mo3—O2195.33 (8)N1—C18—H18B108.5
O17—Mo3—O2184.77 (7)H18A—C18—H18B107.5
O18—Mo3—O21159.39 (7)C18—C19—H19A109.5
O23—Mo3—O2184.54 (7)C18—C19—H19B109.5
O19—Mo3—O3172.85 (8)H19A—C19—H19B109.5
O17—Mo3—O381.00 (7)C18—C19—H19C109.5
O18—Mo3—O380.05 (7)H19A—C19—H19C109.5
O23—Mo3—O377.28 (6)H19B—C19—H19C109.5
O21—Mo3—O379.80 (6)N1—C20—C21116.7 (3)
O19—Mo3—Mo4102.25 (6)N1—C20—H20A108.1
O17—Mo3—Mo448.90 (5)C21—C20—H20A108.1
O18—Mo3—Mo448.70 (5)N1—C20—H20B108.1
O23—Mo3—Mo4134.57 (5)C21—C20—H20B108.1
O21—Mo3—Mo4133.03 (5)H20A—C20—H20B107.3
O3—Mo3—Mo484.89 (4)C20—C21—H21A109.5
O20—Mo4—O18105.00 (8)C20—C21—H21B109.5
O20—Mo4—O17104.58 (8)H21A—C21—H21B109.5
O18—Mo4—O1796.78 (7)C20—C21—H21C109.5
O20—Mo4—O2796.20 (8)H21A—C21—H21C109.5
O18—Mo4—O2786.34 (7)H21B—C21—H21C109.5
O17—Mo4—O27157.33 (7)N1—C22—C23114.6 (2)
O20—Mo4—O2593.61 (8)N1—C22—H22A108.6
O18—Mo4—O25160.11 (7)C23—C22—H22A108.6
O17—Mo4—O2585.03 (7)N1—C22—H22B108.6
O27—Mo4—O2584.71 (7)C23—C22—H22B108.6
O20—Mo4—O4168.71 (7)H22A—C22—H22B107.6
O18—Mo4—O484.47 (7)C22—C23—H23A109.5
O17—Mo4—O479.94 (7)C22—C23—H23B109.5
O27—Mo4—O478.02 (7)H23A—C23—H23B109.5
O25—Mo4—O476.32 (6)C22—C23—H23C109.5
O20—Mo4—Mo3103.34 (6)H23A—C23—H23C109.5
O18—Mo4—Mo349.19 (5)H23B—C23—H23C109.5
O17—Mo4—Mo348.90 (5)C25—C24—N2114.1 (2)
O27—Mo4—Mo3134.55 (5)C25—C24—H24A108.7
O25—Mo4—Mo3133.41 (5)N2—C24—H24A108.7
O4—Mo4—Mo387.46 (4)C25—C24—H24B108.7
O20—Mo4—K1124.98 (6)N2—C24—H24B108.7
O18—Mo4—K1120.59 (5)H24A—C24—H24B107.6
O17—Mo4—K145.05 (5)C24—C25—H25A109.5
O27—Mo4—K1114.64 (5)C24—C25—H25B109.5
O25—Mo4—K149.17 (5)H25A—C25—H25B109.5
O4—Mo4—K151.43 (4)C24—C25—H25C109.5
Mo3—Mo4—K186.659 (12)H25A—C25—H25C109.5
O30—K1—O1772.14 (7)H25B—C25—H25C109.5
O30—K1—O29122.49 (7)C27—C26—N2114.5 (2)
O17—K1—O29104.62 (6)C27—C26—H26A108.6
O30—K1—O13116.04 (7)N2—C26—H26A108.6
O17—K1—O13171.36 (6)C27—C26—H26B108.6
O29—K1—O1373.81 (6)N2—C26—H26B108.6
O30—K1—O298.99 (6)H26A—C26—H26B107.6
O17—K1—O2119.32 (5)C26—C27—H27A109.5
O29—K1—O2127.18 (6)C26—C27—H27B109.5
O13—K1—O258.24 (5)H27A—C27—H27B109.5
O30—K1—O25128.66 (7)C26—C27—H27C109.5
O17—K1—O2557.27 (5)H27A—C27—H27C109.5
O29—K1—O2567.86 (6)H27B—C27—H27C109.5
O13—K1—O25114.98 (5)C29—C28—N2115.4 (2)
O2—K1—O25112.10 (5)C29—C28—H28A108.4
O30—K1—O4104.43 (6)N2—C28—H28A108.4
O17—K1—O456.33 (5)C29—C28—H28B108.4
O29—K1—O4121.28 (6)N2—C28—H28B108.4
O13—K1—O4116.86 (5)H28A—C28—H28B107.5
O2—K1—O469.70 (5)C28—C29—H29A109.5
O25—K1—O455.17 (5)C28—C29—H29B109.5
O30—K1—O563.07 (6)H29A—C29—H29B109.5
O17—K1—O5131.17 (5)C28—C29—H29C109.5
O29—K1—O5114.98 (6)H29A—C29—H29C109.5
O13—K1—O555.45 (5)H29B—C29—H29C109.5
O2—K1—O554.24 (5)C31—C30—N2115.2 (2)
O25—K1—O5165.51 (5)C31—C30—H30A108.5
O4—K1—O5116.89 (5)N2—C30—H30A108.5
O30—K1—C385.16 (7)C31—C30—H30B108.5
O17—K1—C358.94 (6)N2—C30—H30B108.5
O29—K1—C3143.90 (7)H30A—C30—H30B107.5
O13—K1—C3117.30 (6)C30—C31—H31A109.5
O2—K1—C360.56 (6)C30—C31—H31B109.5
O25—K1—C376.74 (6)H31A—C31—H31B109.5
O4—K1—C322.69 (5)C30—C31—H31C109.5
O5—K1—C397.61 (6)H31A—C31—H31C109.5
O30—K1—C182.00 (7)H31B—C31—H31C109.5
O17—K1—C1100.63 (6)C33—C32—N3114.9 (2)
O29—K1—C1149.16 (7)C33—C32—H32A108.5
O13—K1—C178.55 (6)N3—C32—H32A108.5
O2—K1—C122.04 (6)C33—C32—H32B108.5
O25—K1—C1113.52 (6)N3—C32—H32B108.5
O4—K1—C160.94 (6)H32A—C32—H32B107.5
O5—K1—C156.18 (6)C32—C33—H33A109.5
C3—K1—C144.87 (6)C32—C33—H33B109.5
O30—K1—Mo4100.01 (6)H33A—C33—H33B109.5
O17—K1—Mo429.29 (4)C32—C33—H33C109.5
O29—K1—Mo497.30 (5)H33A—C33—H33C109.5
O13—K1—Mo4142.07 (4)H33B—C33—H33C109.5
O2—K1—Mo4106.74 (4)C35—C34—N3115.6 (2)
O25—K1—Mo433.31 (3)C35—C34—H34A108.4
O4—K1—Mo437.06 (3)N3—C34—H34A108.4
O5—K1—Mo4147.71 (4)C35—C34—H34B108.4
C3—K1—Mo451.74 (4)N3—C34—H34B108.4
C1—K1—Mo496.09 (5)H34A—C34—H34B107.4
O30—K1—Mo292.10 (6)C34—C35—H35A109.5
O17—K1—Mo2149.87 (4)C34—C35—H35B109.5
O29—K1—Mo2105.50 (5)H35A—C35—H35B109.5
O13—K1—Mo232.69 (4)C34—C35—H35C109.5
O2—K1—Mo236.27 (4)H35A—C35—H35C109.5
O25—K1—Mo2136.57 (4)H35B—C35—H35C109.5
O4—K1—Mo2105.92 (4)C37—C36—N3115.0 (2)
O5—K1—Mo229.62 (3)C37—C36—H36A108.5
C3—K1—Mo295.11 (5)N3—C36—H36A108.5
C1—K1—Mo250.77 (5)C37—C36—H36B108.5
Mo4—K1—Mo2142.843 (18)N3—C36—H36B108.5
O30—K1—H2128.6 (7)H36A—C36—H36B107.5
O17—K1—H2120.1 (7)C36—C37—H37A109.5
O29—K1—H216.1 (7)C36—C37—H37B109.5
O13—K1—H257.8 (7)H37A—C37—H37B109.5
O2—K1—H2111.7 (7)C36—C37—H37C109.5
O25—K1—H276.4 (7)H37A—C37—H37C109.5
O4—K1—H2124.1 (7)H37B—C37—H37C109.5
O5—K1—H2103.1 (7)C39—C38—N3114.7 (2)
C3—K1—H2145.7 (7)C39—C38—H38A108.6
C1—K1—H2133.8 (7)N3—C38—H38A108.6
Mo4—K1—H2108.6 (7)C39—C38—H38B108.6
Mo2—K1—H289.9 (7)N3—C38—H38B108.6
O30—K1—H1134.6 (7)H38A—C38—H38B107.6
O17—K1—H196.8 (7)C38—C39—H39A109.5
O29—K1—H116.5 (7)C38—C39—H39B109.5
O13—K1—H179.4 (7)H39A—C39—H39B109.5
O2—K1—H1123.5 (7)C38—C39—H39C109.5
O25—K1—H152.3 (7)H39A—C39—H39C109.5
O4—K1—H1104.8 (8)H39B—C39—H39C109.5
O5—K1—H1128.2 (7)N4—C40—C41115.2 (2)
C3—K1—H1127.4 (8)N4—C40—H40A108.5
C1—K1—H1143.1 (7)C41—C40—H40A108.5
Mo4—K1—H183.6 (7)N4—C40—H40B108.5
Mo2—K1—H1112.1 (7)C41—C40—H40B108.5
H2—K1—H125.1 (9)H40A—C40—H40B107.5
O30—K1—H413.2 (7)C40—C41—H41A109.5
O17—K1—H459.5 (7)C40—C41—H41B109.5
O29—K1—H4126.7 (7)H41A—C41—H41B109.5
O13—K1—H4128.4 (7)C40—C41—H41C109.5
O2—K1—H4101.4 (7)H41A—C41—H41C109.5
O25—K1—H4116.6 (7)H41B—C41—H41C109.5
O4—K1—H493.0 (7)C43—C42—N4115.4 (2)
O5—K1—H473.9 (7)C43—C42—H42A108.4
C3—K1—H475.5 (7)N4—C42—H42A108.4
C1—K1—H481.7 (7)C43—C42—H42B108.4
Mo4—K1—H486.9 (7)N4—C42—H42B108.4
Mo2—K1—H4101.8 (7)H42A—C42—H42B107.5
H2—K1—H4136.5 (10)C42—C43—H43A109.5
H1—K1—H4135.0 (10)C42—C43—H43B109.5
C1—O1—Mo1121.18 (17)H43A—C43—H43B109.5
C1—O2—Mo2119.72 (16)C42—C43—H43C109.5
C1—O2—K198.52 (15)H43A—C43—H43C109.5
Mo2—O2—K195.38 (6)H43B—C43—H43C109.5
C3—O3—Mo3121.97 (16)C45—C44—N4115.4 (2)
C3—O4—Mo4120.13 (16)C45—C44—H44A108.4
C3—O4—K192.22 (14)N4—C44—H44A108.4
Mo4—O4—K191.51 (6)C45—C44—H44B108.4
Mo2—O5—Mo182.20 (7)N4—C44—H44B108.4
Mo2—O5—K198.60 (7)H44A—C44—H44B107.5
Mo1—O5—K1140.23 (8)C44—C45—H45A109.5
Mo2—O6—Mo182.09 (7)C44—C45—H45B109.5
C6—O9—Mo1124.98 (16)H45A—C45—H45B109.5
C4—O11—Mo1125.19 (17)C44—C45—H45C109.5
C7—O13—Mo2123.63 (16)H45A—C45—H45C109.5
C7—O13—K1133.22 (16)H45B—C45—H45C109.5
Mo2—O13—K1101.55 (7)N4—C46—C47115.1 (2)
C9—O15—Mo2124.54 (17)N4—C46—H46A108.5
Mo4—O17—Mo382.20 (7)C47—C46—H46A108.5
Mo4—O17—K1105.66 (7)N4—C46—H46B108.5
Mo3—O17—K1139.73 (8)C47—C46—H46B108.5
Mo4—O18—Mo382.11 (7)H46A—C46—H46B107.5
C15—O21—Mo3125.45 (16)C46—C47—H47A109.5
C13—O23—Mo3125.38 (16)C46—C47—H47B109.5
C12—O25—Mo4124.19 (16)H47A—C47—H47B109.5
C12—O25—K1136.90 (16)C46—C47—H47C109.5
Mo4—O25—K197.52 (6)H47A—C47—H47C109.5
C10—O27—Mo4125.55 (17)H47B—C47—H47C109.5
K1—O29—H292 (3)C49—C48—N5115.8 (2)
K1—O29—H193 (2)C49—C48—H48A108.3
H2—O29—H1101 (3)N5—C48—H48A108.3
K1—O30—H3113 (3)C49—C48—H48B108.3
K1—O30—H4108 (3)N5—C48—H48B108.3
H3—O30—H4110 (4)H48A—C48—H48B107.4
C22—N1—C20113.7 (2)C48—C49—H49A109.5
C22—N1—C18110.9 (2)C48—C49—H49B109.5
C20—N1—C18105.4 (2)H49A—C49—H49B109.5
C22—N1—C16110.0 (2)C48—C49—H49C109.5
C20—N1—C16111.0 (2)H49A—C49—H49C109.5
C18—N1—C16105.4 (2)H49B—C49—H49C109.5
C24—N2—C28111.1 (2)C51—C50—N5114.9 (2)
C24—N2—C26110.7 (2)C51—C50—H50A108.6
C28—N2—C26106.8 (2)N5—C50—H50A108.6
C24—N2—C30106.3 (2)C51—C50—H50B108.6
C28—N2—C30111.2 (2)N5—C50—H50B108.6
C26—N2—C30110.8 (2)H50A—C50—H50B107.5
C32—N3—C36107.7 (2)C50—C51—H51A109.5
C32—N3—C38111.0 (2)C50—C51—H51B109.5
C36—N3—C38109.6 (2)H51A—C51—H51B109.5
C32—N3—C34109.1 (2)C50—C51—H51C109.5
C36—N3—C34111.4 (2)H51A—C51—H51C109.5
C38—N3—C34108.1 (2)H51B—C51—H51C109.5
C42—N4—C44108.7 (2)C53—C52—N5115.0 (2)
C42—N4—C40111.1 (2)C53—C52—H52A108.5
C44—N4—C40108.0 (2)N5—C52—H52A108.5
C42—N4—C46108.7 (2)C53—C52—H52B108.5
C44—N4—C46112.2 (2)N5—C52—H52B108.5
C40—N4—C46108.2 (2)H52A—C52—H52B107.5
C54—N5—C50109.4 (2)C52—C53—H53A109.5
C54—N5—C48111.3 (2)C52—C53—H53B109.5
C50—N5—C48107.9 (2)H53A—C53—H53B109.5
C54—N5—C52108.3 (2)C52—C53—H53C109.5
C50—N5—C52111.2 (2)H53A—C53—H53C109.5
C48—N5—C52108.64 (19)H53B—C53—H53C109.5
O1—C1—O2126.2 (2)N5—C54—C55114.6 (2)
O1—C1—C2117.2 (2)N5—C54—H54A108.6
O2—C1—C2116.6 (2)C55—C54—H54A108.6
O1—C1—K1111.41 (16)N5—C54—H54B108.6
O2—C1—K159.45 (13)C55—C54—H54B108.6
C2—C1—K198.67 (15)H54A—C54—H54B107.6
C3—C2—C1110.7 (2)C54—C55—H55A109.5
C3—C2—H2A109.5C54—C55—H55B109.5
C1—C2—H2A109.5H55A—C55—H55B109.5
C3—C2—H2B109.5C54—C55—H55C109.5
C1—C2—H2B109.5H55A—C55—H55C109.5
H2A—C2—H2B108.1H55B—C55—H55C109.5
O3—C3—O4125.2 (2)N6—C56—C57179.2 (3)
O3—C3—C2117.5 (2)C56—C57—H57A109.5
O4—C3—C2117.2 (2)C56—C57—H57B109.5
O3—C3—K1103.18 (15)H57A—C57—H57B109.5
O4—C3—K165.09 (13)C56—C57—H57C109.5
C2—C3—K1100.92 (15)H57A—C57—H57C109.5
O12—C4—O11123.5 (3)H57B—C57—H57C109.5
O12—C4—C5119.3 (3)N7—C58—C59178.9 (4)
O11—C4—C5117.2 (2)C58—C59—H59A109.5
C6—C5—C4115.5 (2)C58—C59—H59B109.5
C6—C5—H5A108.4H59A—C59—H59B109.5
C4—C5—H5A108.4C58—C59—H59C109.5
C6—C5—H5B108.4H59A—C59—H59C109.5
C4—C5—H5B108.4H59B—C59—H59C109.5
H5A—C5—H5B107.5
 

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