Download citation
Download citation
link to html
In the structure of the title compound, (C39H36P2)[Mo(C2O4)O(O2)2]·H2O, the Mo atom in the complex anion shows a distorted penta­gonal-bipyramidal geometry and the six phenyl rings in the cation form a double propeller linked by a propane group. The cations, anions and water mol­ecules are connected via hydrogen bonds and electrostatic inter­actions to form a three-dimensional extended network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680605272X/hy2033sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680605272X/hy2033Isup2.hkl
Contains datablock I

CCDC reference: 618419

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.013 Å
  • R factor = 0.057
  • wR factor = 0.151
  • Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O6 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mo1 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C40 - C41 ... 1.54 Ang.
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.10 From the CIF: _reflns_number_total 6593 Count of symmetry unique reflns 3534 Completeness (_total/calc) 186.56% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3059 Fraction of Friedel pairs measured 0.866 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Propane-1,3-diylbis(triphenylphosphonium) (oxalato)oxodiperoxomolybdate(VI) monohydrate top
Crystal data top
(C39H36P2)[Mo(C2O4)O(O2)2]·H2OF(000) = 872.0
Mr = 848.59Dx = 1.475 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 6593 reflections
a = 10.9385 (8) Åθ = 1.8–25.1°
b = 15.6425 (12) ŵ = 0.49 mm1
c = 11.8100 (9) ÅT = 296 K
β = 109.040 (1)°Plate, yellow
V = 1910.2 (2) Å30.34 × 0.28 × 0.15 mm
Z = 2
Data collection top
Bruker SMART APEXII CCD
diffractometer
6593 independent reflections
Radiation source: fine-focus sealed tube5391 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
φ and ω scansθmax = 25.1°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
h = 1213
Tmin = 0.852, Tmax = 0.930k = 1718
9549 measured reflectionsl = 148
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.057 w = 1/[σ2(Fo2) + (0.0606P)2 + 3.2002P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.151(Δ/σ)max = 0.001
S = 1.05Δρmax = 0.53 e Å3
6593 reflectionsΔρmin = 0.76 e Å3
494 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
3 restraintsExtinction coefficient: 0.0132 (12)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 1458 Friedel pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.02 (5)
Special details top

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
Mo10.74619 (6)1.04409 (4)0.39693 (6)0.0512 (2)
P10.85369 (18)0.27691 (12)0.76147 (16)0.0443 (4)
P20.72354 (17)0.39688 (12)0.29927 (16)0.0446 (4)
O10.6088 (5)0.9357 (4)0.3607 (5)0.0568 (14)
O20.5347 (6)0.8341 (4)0.4553 (6)0.0798 (19)
O30.6385 (6)0.9300 (5)0.6625 (6)0.0842 (19)
O40.7246 (5)1.0160 (3)0.5583 (5)0.0614 (15)
O50.8669 (6)0.9494 (4)0.4208 (7)0.077 (2)
O60.8289 (7)0.9866 (5)0.3013 (7)0.090 (2)
O70.6356 (7)1.0981 (4)0.2580 (6)0.086 (2)
O80.5851 (6)1.1081 (4)0.3567 (6)0.0742 (17)
O90.8485 (6)1.1221 (4)0.4591 (6)0.0691 (17)
O100.3728 (8)0.2304 (5)0.3049 (8)0.092 (2)
C11.0914 (8)0.2784 (6)0.7270 (8)0.056 (2)
H11.05630.32050.67010.067*
C21.2174 (8)0.2521 (6)0.7480 (8)0.064 (2)
H21.26640.27620.70510.077*
C31.2701 (9)0.1904 (6)0.8325 (9)0.071 (2)
H31.35420.17150.84540.085*
C41.1988 (9)0.1565 (6)0.8978 (9)0.072 (2)
H41.23590.11610.95680.087*
C51.0715 (8)0.1819 (5)0.8768 (8)0.059 (2)
H51.02370.15830.92120.071*
C61.0162 (7)0.2426 (5)0.7897 (6)0.0487 (17)
C70.7510 (7)0.1298 (5)0.8188 (7)0.0525 (19)
H70.76510.10620.75190.063*
C80.6984 (8)0.0806 (6)0.8884 (7)0.064 (2)
H80.68020.02310.87040.077*
C90.6731 (9)0.1171 (7)0.9848 (8)0.076 (3)
H90.63490.08421.02970.092*
C100.7028 (10)0.1997 (6)1.0151 (8)0.074 (3)
H100.68640.22281.08120.089*
C110.7570 (8)0.2494 (5)0.9484 (7)0.063 (2)
H110.77680.30630.96910.075*
C120.7827 (7)0.2148 (5)0.8494 (6)0.0473 (17)
C130.9598 (8)0.4349 (5)0.8469 (8)0.063 (2)
H131.04030.40840.87100.076*
C140.9494 (9)0.5226 (5)0.8636 (9)0.075 (3)
H141.02350.55470.89980.090*
C150.8317 (9)0.5613 (5)0.8274 (8)0.066 (2)
H150.82610.61980.83880.079*
C160.7208 (9)0.5150 (5)0.7742 (8)0.061 (2)
H160.64060.54200.74930.073*
C170.7298 (7)0.4288 (5)0.7584 (7)0.0540 (19)
H170.65520.39710.72320.065*
C180.8495 (7)0.3881 (5)0.7945 (6)0.0474 (16)
C190.7579 (7)0.2617 (5)0.6080 (6)0.0479 (17)
H19A0.76570.20260.58650.058*
H19B0.66790.27170.59980.058*
C200.7948 (7)0.3201 (5)0.5188 (6)0.0523 (18)
H20A0.80710.37800.54970.063*
H20B0.87590.30070.51100.063*
C210.6913 (7)0.3197 (5)0.3967 (6)0.0498 (17)
H21A0.60800.33180.40580.060*
H21B0.68680.26330.36130.060*
C220.8465 (7)0.5315 (6)0.4443 (7)0.056 (2)
H220.92370.50230.45630.067*
C230.8467 (9)0.6076 (6)0.5033 (8)0.066 (2)
H230.92390.62980.55450.079*
C240.7323 (10)0.6506 (6)0.4863 (9)0.075 (3)
H240.73270.70220.52550.090*
C250.6174 (9)0.6179 (6)0.4120 (8)0.070 (2)
H250.54030.64680.40230.084*
C260.6165 (6)0.5428 (7)0.3522 (6)0.0576 (18)
H260.53870.52120.30140.069*
C270.7312 (7)0.4981 (5)0.3667 (7)0.0487 (18)
C280.9389 (8)0.4353 (6)0.2361 (8)0.064 (2)
H280.91130.49180.23170.077*
C291.0470 (9)0.4150 (7)0.2058 (9)0.079 (3)
H291.09180.45730.18040.095*
C301.0877 (9)0.3316 (8)0.2137 (9)0.079 (3)
H301.16160.31760.19520.095*
C311.0214 (10)0.2694 (7)0.2484 (9)0.082 (3)
H311.04860.21300.25030.098*
C320.9140 (9)0.2883 (6)0.2808 (8)0.060 (2)
H320.87110.24540.30750.072*
C330.8711 (7)0.3728 (5)0.2728 (6)0.0482 (17)
C340.4815 (8)0.3557 (5)0.1431 (7)0.058 (2)
H340.46770.32690.20670.070*
C350.3838 (8)0.3580 (6)0.0308 (8)0.068 (2)
H350.30590.32970.01970.082*
C360.4031 (9)0.4011 (6)0.0604 (8)0.069 (2)
H360.33690.40410.13360.083*
C370.5181 (9)0.4403 (6)0.0474 (8)0.068 (2)
H370.53130.46790.11220.081*
C380.6148 (8)0.4389 (5)0.0621 (6)0.0543 (19)
H380.69240.46700.07130.065*
C390.5981 (6)0.3961 (4)0.1588 (6)0.0416 (15)
C400.5950 (7)0.9012 (6)0.4523 (8)0.058 (2)
C410.6554 (8)0.9516 (5)0.5693 (7)0.057 (2)
H10D0.439 (6)0.197 (5)0.322 (8)0.100*
H10E0.375 (9)0.260 (6)0.367 (6)0.100*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mo10.0506 (3)0.0450 (3)0.0630 (4)0.0057 (3)0.0255 (3)0.0096 (3)
P10.0493 (11)0.0413 (10)0.0436 (10)0.0002 (9)0.0170 (9)0.0015 (8)
P20.0447 (10)0.0432 (10)0.0442 (10)0.0009 (8)0.0122 (8)0.0028 (8)
O10.060 (3)0.057 (3)0.052 (3)0.008 (3)0.017 (3)0.002 (3)
O20.074 (4)0.058 (4)0.109 (5)0.017 (3)0.032 (4)0.005 (3)
O30.092 (5)0.105 (5)0.068 (4)0.005 (4)0.042 (4)0.020 (4)
O40.063 (3)0.057 (4)0.058 (3)0.004 (3)0.012 (3)0.011 (2)
O50.058 (4)0.066 (4)0.106 (5)0.001 (3)0.023 (4)0.026 (4)
O60.087 (5)0.092 (5)0.105 (6)0.013 (4)0.052 (4)0.029 (4)
O70.108 (5)0.082 (5)0.066 (4)0.009 (4)0.026 (4)0.012 (3)
O80.073 (4)0.067 (4)0.081 (4)0.004 (3)0.024 (3)0.006 (3)
O90.059 (4)0.055 (4)0.103 (5)0.011 (3)0.039 (3)0.028 (3)
O100.090 (5)0.081 (5)0.116 (6)0.007 (4)0.049 (5)0.003 (4)
C10.054 (5)0.050 (5)0.062 (5)0.005 (4)0.016 (4)0.000 (4)
C20.062 (5)0.066 (6)0.073 (6)0.010 (4)0.031 (4)0.014 (5)
C30.058 (5)0.061 (6)0.095 (7)0.008 (4)0.025 (5)0.010 (5)
C40.063 (5)0.062 (6)0.083 (7)0.009 (4)0.012 (5)0.007 (5)
C50.059 (5)0.048 (5)0.072 (5)0.008 (4)0.025 (4)0.017 (4)
C60.050 (4)0.045 (4)0.051 (4)0.004 (3)0.017 (3)0.001 (3)
C70.059 (5)0.048 (5)0.052 (4)0.006 (4)0.021 (4)0.005 (3)
C80.069 (5)0.054 (5)0.066 (5)0.019 (4)0.018 (4)0.004 (4)
C90.084 (7)0.085 (7)0.068 (6)0.030 (6)0.034 (5)0.001 (5)
C100.110 (8)0.068 (6)0.066 (5)0.020 (6)0.057 (6)0.002 (5)
C110.089 (6)0.045 (5)0.061 (5)0.015 (4)0.034 (5)0.006 (4)
C120.054 (4)0.048 (4)0.041 (4)0.002 (3)0.016 (3)0.008 (3)
C130.055 (5)0.049 (5)0.083 (6)0.001 (4)0.019 (4)0.007 (4)
C140.070 (6)0.053 (7)0.102 (7)0.013 (4)0.028 (5)0.022 (5)
C150.085 (6)0.036 (5)0.090 (6)0.007 (4)0.046 (5)0.005 (4)
C160.065 (5)0.049 (5)0.071 (5)0.007 (4)0.025 (4)0.004 (4)
C170.048 (4)0.043 (4)0.071 (5)0.005 (3)0.020 (4)0.000 (4)
C180.053 (4)0.039 (4)0.051 (4)0.004 (3)0.017 (3)0.001 (3)
C190.056 (4)0.041 (4)0.051 (4)0.001 (3)0.023 (3)0.003 (3)
C200.049 (4)0.058 (5)0.049 (4)0.006 (4)0.015 (3)0.005 (3)
C210.060 (4)0.046 (4)0.045 (4)0.002 (4)0.019 (4)0.001 (3)
C220.042 (4)0.054 (5)0.063 (4)0.005 (4)0.006 (3)0.006 (4)
C230.061 (5)0.061 (5)0.070 (6)0.007 (4)0.014 (4)0.016 (4)
C240.088 (7)0.067 (6)0.079 (6)0.003 (5)0.038 (6)0.021 (5)
C250.054 (5)0.076 (6)0.081 (6)0.003 (4)0.022 (5)0.023 (5)
C260.045 (3)0.059 (4)0.067 (4)0.006 (5)0.016 (3)0.020 (5)
C270.050 (4)0.048 (4)0.048 (4)0.004 (3)0.016 (3)0.005 (3)
C280.052 (5)0.061 (5)0.085 (6)0.007 (4)0.029 (4)0.007 (4)
C290.060 (5)0.091 (8)0.097 (8)0.000 (5)0.041 (5)0.004 (6)
C300.058 (6)0.113 (9)0.067 (6)0.021 (6)0.022 (5)0.004 (6)
C310.089 (7)0.078 (7)0.089 (7)0.042 (6)0.045 (6)0.016 (6)
C320.071 (6)0.057 (5)0.058 (5)0.015 (4)0.029 (4)0.009 (4)
C330.047 (4)0.051 (4)0.047 (4)0.002 (3)0.016 (3)0.006 (3)
C340.065 (5)0.066 (5)0.043 (4)0.011 (4)0.017 (4)0.001 (4)
C350.054 (5)0.079 (6)0.059 (5)0.018 (4)0.001 (4)0.004 (5)
C360.071 (5)0.075 (6)0.050 (5)0.002 (5)0.003 (4)0.003 (4)
C370.072 (6)0.078 (6)0.051 (5)0.010 (5)0.016 (4)0.011 (4)
C380.056 (4)0.058 (5)0.047 (4)0.005 (4)0.013 (4)0.011 (4)
C390.046 (4)0.041 (4)0.037 (3)0.003 (3)0.013 (3)0.000 (3)
C400.041 (4)0.056 (5)0.075 (5)0.003 (4)0.017 (4)0.002 (4)
C410.054 (5)0.061 (5)0.058 (5)0.018 (4)0.020 (4)0.005 (4)
Geometric parameters (Å, º) top
Mo1—O91.657 (6)C14—H140.9300
Mo1—O61.890 (7)C15—C161.376 (11)
Mo1—O71.890 (7)C15—H150.9300
Mo1—O51.943 (6)C16—C171.370 (10)
Mo1—O81.945 (7)C16—H160.9300
Mo1—O42.043 (6)C17—C181.392 (10)
Mo1—O12.213 (5)C17—H170.9300
P1—C121.775 (7)C19—C201.544 (9)
P1—C61.781 (8)C19—H19A0.9700
P1—C181.787 (8)C19—H19B0.9700
P1—C191.789 (7)C20—C211.515 (10)
P2—C271.762 (8)C20—H20A0.9700
P2—C391.775 (6)C20—H20B0.9700
P2—C331.781 (7)C21—H21A0.9700
P2—C211.781 (7)C21—H21B0.9700
O1—C401.262 (9)C22—C231.379 (12)
O2—C401.246 (10)C22—C271.396 (10)
O3—C411.221 (9)C22—H220.9300
O4—C411.293 (10)C23—C241.377 (12)
O5—O61.456 (10)C23—H230.9300
O7—O81.451 (9)C24—C251.376 (12)
O10—H10D0.86 (8)C24—H240.9300
O10—H10E0.86 (8)C25—C261.369 (12)
C1—C21.380 (12)C25—H250.9300
C1—C61.392 (11)C26—C271.396 (10)
C1—H10.9300C26—H260.9300
C2—C31.373 (13)C28—C331.380 (11)
C2—H20.9300C28—C291.380 (11)
C3—C41.369 (13)C28—H280.9300
C3—H30.9300C29—C301.371 (14)
C4—C51.390 (12)C29—H290.9300
C4—H40.9300C30—C311.354 (15)
C5—C61.385 (10)C30—H300.9300
C5—H50.9300C31—C321.381 (12)
C7—C81.380 (10)C31—H310.9300
C7—C121.392 (10)C32—C331.396 (11)
C7—H70.9300C32—H320.9300
C8—C91.380 (12)C34—C391.380 (10)
C8—H80.9300C34—C351.406 (11)
C9—C101.352 (12)C34—H340.9300
C9—H90.9300C35—C361.345 (12)
C10—C111.372 (11)C35—H350.9300
C10—H100.9300C36—C371.363 (12)
C11—C121.398 (10)C36—H360.9300
C11—H110.9300C37—C381.378 (11)
C13—C181.373 (10)C37—H370.9300
C13—C141.396 (11)C38—C391.386 (9)
C13—H130.9300C38—H380.9300
C14—C151.360 (12)C40—C411.540 (12)
O9—Mo1—O6103.3 (3)C17—C16—H16120.4
O9—Mo1—O7101.8 (3)C15—C16—H16120.4
O6—Mo1—O789.4 (4)C16—C17—C18120.7 (8)
O9—Mo1—O599.7 (3)C16—C17—H17119.6
O6—Mo1—O544.6 (3)C18—C17—H17119.6
O7—Mo1—O5132.7 (3)C13—C18—C17119.7 (7)
O9—Mo1—O899.0 (3)C13—C18—P1122.4 (6)
O6—Mo1—O8132.1 (3)C17—C18—P1117.8 (6)
O7—Mo1—O844.4 (3)C20—C19—P1114.5 (5)
O5—Mo1—O8161.1 (3)C20—C19—H19A108.6
O9—Mo1—O490.7 (3)P1—C19—H19A108.6
O6—Mo1—O4132.7 (3)C20—C19—H19B108.6
O7—Mo1—O4132.0 (3)P1—C19—H19B108.6
O5—Mo1—O488.9 (3)H19A—C19—H19B107.6
O8—Mo1—O488.1 (3)C21—C20—C19111.5 (6)
O9—Mo1—O1165.5 (3)C21—C20—H20A109.3
O6—Mo1—O186.9 (3)C19—C20—H20A109.3
O7—Mo1—O188.4 (3)C21—C20—H20B109.3
O5—Mo1—O180.2 (3)C19—C20—H20B109.3
O8—Mo1—O181.0 (3)H20A—C20—H20B108.0
O4—Mo1—O174.8 (2)C20—C21—P2111.6 (5)
C12—P1—C6109.0 (3)C20—C21—H21A109.3
C12—P1—C18111.0 (3)P2—C21—H21A109.3
C6—P1—C18110.4 (3)C20—C21—H21B109.3
C12—P1—C19107.2 (3)P2—C21—H21B109.3
C6—P1—C19111.6 (3)H21A—C21—H21B108.0
C18—P1—C19107.6 (3)C23—C22—C27120.5 (8)
C27—P2—C39109.7 (3)C23—C22—H22119.8
C27—P2—C33111.0 (4)C27—C22—H22119.8
C39—P2—C33107.7 (3)C24—C23—C22119.7 (8)
C27—P2—C21107.9 (3)C24—C23—H23120.1
C39—P2—C21110.1 (3)C22—C23—H23120.1
C33—P2—C21110.6 (4)C25—C24—C23120.6 (9)
C40—O1—Mo1115.2 (5)C25—C24—H24119.7
C41—O4—Mo1120.8 (5)C23—C24—H24119.7
O6—O5—Mo165.7 (4)C26—C25—C24119.9 (8)
O5—O6—Mo169.6 (4)C26—C25—H25120.0
O8—O7—Mo169.8 (4)C24—C25—H25120.0
O7—O8—Mo165.8 (4)C25—C26—C27120.8 (7)
H10D—O10—H10E109 (10)C25—C26—H26119.6
C2—C1—C6120.9 (8)C27—C26—H26119.6
C2—C1—H1119.6C26—C27—C22118.4 (8)
C6—C1—H1119.6C26—C27—P2119.1 (6)
C3—C2—C1119.9 (8)C22—C27—P2122.2 (6)
C3—C2—H2120.1C33—C28—C29120.8 (9)
C1—C2—H2120.1C33—C28—H28119.6
C4—C3—C2119.9 (8)C29—C28—H28119.6
C4—C3—H3120.0C30—C29—C28119.2 (10)
C2—C3—H3120.0C30—C29—H29120.4
C3—C4—C5120.7 (8)C28—C29—H29120.4
C3—C4—H4119.6C31—C30—C29120.7 (9)
C5—C4—H4119.6C31—C30—H30119.7
C6—C5—C4119.8 (8)C29—C30—H30119.7
C6—C5—H5120.1C30—C31—C32121.2 (10)
C4—C5—H5120.1C30—C31—H31119.4
C5—C6—C1118.7 (7)C32—C31—H31119.4
C5—C6—P1120.9 (6)C31—C32—C33118.8 (9)
C1—C6—P1120.4 (6)C31—C32—H32120.6
C8—C7—C12119.7 (7)C33—C32—H32120.6
C8—C7—H7120.1C28—C33—C32119.3 (7)
C12—C7—H7120.1C28—C33—P2121.0 (6)
C7—C8—C9119.7 (8)C32—C33—P2119.5 (6)
C7—C8—H8120.2C39—C34—C35120.0 (7)
C9—C8—H8120.2C39—C34—H34120.0
C10—C9—C8121.2 (8)C35—C34—H34120.0
C10—C9—H9119.4C36—C35—C34119.9 (8)
C8—C9—H9119.4C36—C35—H35120.1
C9—C10—C11120.1 (8)C34—C35—H35120.1
C9—C10—H10119.9C35—C36—C37121.1 (8)
C11—C10—H10119.9C35—C36—H36119.5
C10—C11—C12120.2 (8)C37—C36—H36119.5
C10—C11—H11119.9C36—C37—C38119.7 (8)
C12—C11—H11119.9C36—C37—H37120.1
C7—C12—C11119.1 (7)C38—C37—H37120.1
C7—C12—P1119.4 (5)C37—C38—C39120.9 (8)
C11—C12—P1121.5 (6)C37—C38—H38119.5
C18—C13—C14119.1 (8)C39—C38—H38119.5
C18—C13—H13120.4C34—C39—C38118.3 (6)
C14—C13—H13120.4C34—C39—P2121.8 (5)
C15—C14—C13120.4 (8)C38—C39—P2119.8 (5)
C15—C14—H14119.8O2—C40—O1126.7 (8)
C13—C14—H14119.8O2—C40—C41118.8 (8)
C14—C15—C16120.8 (8)O1—C40—C41114.5 (7)
C14—C15—H15119.6O3—C41—O4124.9 (8)
C16—C15—H15119.6O3—C41—C40121.3 (8)
C17—C16—C15119.2 (8)O4—C41—C40113.7 (7)
O9—Mo1—O1—C408.2 (14)C16—C17—C18—C130.3 (12)
O6—Mo1—O1—C40127.2 (6)C16—C17—C18—P1175.9 (6)
O7—Mo1—O1—C40143.3 (6)C12—P1—C18—C13114.2 (7)
O5—Mo1—O1—C4082.8 (6)C6—P1—C18—C136.8 (8)
O8—Mo1—O1—C4099.2 (6)C19—P1—C18—C13128.8 (7)
O4—Mo1—O1—C408.7 (5)C12—P1—C18—C1769.8 (7)
O9—Mo1—O4—C41175.8 (6)C6—P1—C18—C17169.3 (6)
O6—Mo1—O4—C4166.9 (7)C19—P1—C18—C1747.3 (7)
O7—Mo1—O4—C4177.6 (6)C12—P1—C19—C20172.5 (5)
O5—Mo1—O4—C4176.1 (6)C6—P1—C19—C2068.2 (6)
O8—Mo1—O4—C4185.3 (6)C18—P1—C19—C2053.0 (6)
O1—Mo1—O4—C414.1 (5)P1—C19—C20—C21166.0 (5)
O9—Mo1—O5—O699.1 (4)C19—C20—C21—P2172.6 (5)
O7—Mo1—O5—O617.0 (6)C27—P2—C21—C2058.9 (6)
O8—Mo1—O5—O689.4 (10)C39—P2—C21—C20178.5 (5)
O4—Mo1—O5—O6170.4 (4)C33—P2—C21—C2062.6 (6)
O1—Mo1—O5—O695.6 (4)C27—C22—C23—C240.5 (13)
O9—Mo1—O6—O590.4 (4)C22—C23—C24—C250.7 (15)
O7—Mo1—O6—O5167.6 (4)C23—C24—C25—C261.3 (15)
O8—Mo1—O6—O5154.1 (4)C24—C25—C26—C270.7 (15)
O4—Mo1—O6—O513.2 (5)C25—C26—C27—C220.5 (13)
O1—Mo1—O6—O579.2 (4)C25—C26—C27—P2174.1 (7)
O9—Mo1—O7—O890.9 (4)C23—C22—C27—C261.1 (12)
O6—Mo1—O7—O8165.7 (4)C23—C22—C27—P2174.4 (7)
O5—Mo1—O7—O8153.8 (4)C39—P2—C27—C2636.1 (7)
O4—Mo1—O7—O810.9 (5)C33—P2—C27—C26154.9 (6)
O1—Mo1—O7—O878.7 (4)C21—P2—C27—C2683.8 (7)
O9—Mo1—O8—O797.7 (4)C39—P2—C27—C22150.6 (6)
O6—Mo1—O8—O719.5 (6)C33—P2—C27—C2231.7 (7)
O5—Mo1—O8—O790.8 (10)C21—P2—C27—C2289.5 (7)
O4—Mo1—O8—O7171.9 (4)C33—C28—C29—C300.7 (15)
O1—Mo1—O8—O797.0 (4)C28—C29—C30—C311.4 (16)
C6—C1—C2—C30.5 (13)C29—C30—C31—C322.4 (16)
C1—C2—C3—C41.7 (13)C30—C31—C32—C332.6 (15)
C2—C3—C4—C52.2 (14)C29—C28—C33—C320.9 (13)
C3—C4—C5—C60.5 (14)C29—C28—C33—P2174.4 (7)
C4—C5—C6—C11.6 (13)C31—C32—C33—C281.8 (13)
C4—C5—C6—P1179.6 (7)C31—C32—C33—P2173.5 (7)
C2—C1—C6—C52.1 (13)C27—P2—C33—C2838.1 (8)
C2—C1—C6—P1179.9 (6)C39—P2—C33—C2881.9 (7)
C12—P1—C6—C55.4 (8)C21—P2—C33—C28157.8 (7)
C18—P1—C6—C5116.8 (7)C27—P2—C33—C32146.7 (6)
C19—P1—C6—C5123.6 (7)C39—P2—C33—C3293.3 (7)
C12—P1—C6—C1176.7 (6)C21—P2—C33—C3227.0 (8)
C18—P1—C6—C161.1 (7)C39—C34—C35—C361.3 (14)
C19—P1—C6—C158.4 (8)C34—C35—C36—C372.4 (15)
C12—C7—C8—C92.6 (13)C35—C36—C37—C382.6 (15)
C7—C8—C9—C102.3 (15)C36—C37—C38—C391.7 (13)
C8—C9—C10—C111.2 (17)C35—C34—C39—C380.5 (12)
C9—C10—C11—C120.5 (15)C35—C34—C39—P2178.8 (7)
C8—C7—C12—C111.9 (12)C37—C38—C39—C340.6 (12)
C8—C7—C12—P1178.6 (6)C37—C38—C39—P2179.0 (6)
C10—C11—C12—C70.8 (12)C27—P2—C39—C34104.5 (7)
C10—C11—C12—P1179.6 (7)C33—P2—C39—C34134.6 (6)
C6—P1—C12—C772.3 (7)C21—P2—C39—C3414.0 (7)
C18—P1—C12—C7165.9 (6)C27—P2—C39—C3873.8 (7)
C19—P1—C12—C748.7 (7)C33—P2—C39—C3847.0 (7)
C6—P1—C12—C11108.1 (7)C21—P2—C39—C38167.6 (6)
C18—P1—C12—C1113.6 (8)Mo1—O1—C40—O2171.5 (7)
C19—P1—C12—C11130.9 (7)Mo1—O1—C40—C4111.2 (8)
C18—C13—C14—C150.6 (14)Mo1—O4—C41—O3179.3 (6)
C13—C14—C15—C160.3 (14)Mo1—O4—C41—C400.2 (8)
C14—C15—C16—C170.3 (13)O2—C40—C41—O34.6 (12)
C15—C16—C17—C180.6 (13)O1—C40—C41—O3172.8 (7)
C14—C13—C18—C170.3 (13)O2—C40—C41—O4174.6 (7)
C14—C13—C18—P1176.3 (7)O1—C40—C41—O48.0 (10)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O10—H10D···O8i0.86 (8)2.06 (8)2.916 (10)174 (9)
O10—H10E···O2ii0.86 (8)2.32 (4)3.131 (11)158 (9)
C7—H7···O4i0.932.603.484 (9)159
C19—H19A···O9i0.972.363.159 (9)140
C16—H16···O8ii0.932.593.511 (11)170
C19—H19B···O2ii0.972.313.243 (9)161
C26—H26···O3ii0.932.553.257 (11)133
C34—H34···O100.932.343.224 (11)158
C36—H36···O6iii0.932.563.408 (11)152
C1—H1···O5iv0.932.553.306 (11)139
C22—H22···O5iv0.932.423.280 (10)153
C23—H23···O9iv0.932.553.225 (10)130
Symmetry codes: (i) x, y1, z; (ii) x+1, y1/2, z+1; (iii) x+1, y1/2, z; (iv) x+2, y1/2, z+1.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds