The title compound, (C31H42N3)2[Mo6O19], contains an [Mo6O19]2- hexamolybdate anion, which is built up from six distorted MoO6 octahedra sharing common edges and one common vertex at the central O atom, and two hexaethylpararosaniline cations to balance the charge. The Mo-O distances lie in the range 1.670 (3)-2.325 (2) Å.
Supporting information
CCDC reference: 618162
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean (C-C) = 0.006 Å
- R factor = 0.036
- wR factor = 0.097
- Data-to-parameter ratio = 17.3
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.20 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.92 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for C17 - C18 .. 8.11 su
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.13 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.65 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C19 - C20 .. 6.28 su
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C58
0 ALERT level A = In general: serious problem
3 ALERT level B = Potentially serious problem
7 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
6 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 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
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
Bis(hexaethylpararosanilinium) hexamolybdate
top
Crystal data top
(C31H42N3)2[Mo6O19] | Z = 2 |
Mr = 1792.99 | F(000) = 1804 |
Triclinic, P1 | Dx = 1.683 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.4002 (13) Å | Cell parameters from 5346 reflections |
b = 17.4038 (18) Å | θ = 2.3–27.8° |
c = 17.7311 (18) Å | µ = 1.10 mm−1 |
α = 93.366 (2)° | T = 292 K |
β = 109.955 (2)° | Block, yellow |
γ = 98.015 (2)° | 0.38 × 0.24 × 0.24 mm |
V = 3538.4 (6) Å3 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 14494 independent reflections |
Radiation source: fine-focus sealed tube | 10125 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.061 |
φ and ω scans | θmax = 26.5°, θmin = 1.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −15→15 |
Tmin = 0.679, Tmax = 0.778 | k = −21→21 |
32369 measured reflections | l = −22→20 |
Refinement top
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)] = 0.036 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.097 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0446P)2 + 0.0065P] where P = (Fo2 + 2Fc2)/3 |
14494 reflections | (Δ/σ)max = 0.002 |
838 parameters | Δρmax = 0.74 e Å−3 |
6 restraints | Δρmin = −0.64 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Mo1 | 0.86147 (3) | 0.639685 (18) | 0.20919 (2) | 0.04420 (10) | |
Mo2 | 0.58540 (3) | 0.646643 (17) | 0.16920 (2) | 0.04047 (9) | |
Mo3 | 0.75248 (3) | 0.630118 (18) | 0.35387 (2) | 0.04197 (9) | |
Mo4 | 0.65511 (3) | 0.793851 (18) | 0.31063 (2) | 0.04323 (10) | |
Mo5 | 0.93149 (3) | 0.786814 (19) | 0.35099 (2) | 0.04588 (10) | |
Mo6 | 0.76411 (3) | 0.803522 (17) | 0.16639 (2) | 0.03697 (9) | |
O1 | 0.75873 (18) | 0.71727 (11) | 0.26043 (13) | 0.0318 (5) | |
O2 | 0.7029 (2) | 0.59711 (13) | 0.14644 (15) | 0.0448 (6) | |
O3 | 0.8418 (2) | 0.58663 (13) | 0.29630 (16) | 0.0491 (7) | |
O4 | 0.6169 (2) | 0.58886 (13) | 0.26345 (15) | 0.0439 (6) | |
O5 | 0.8948 (2) | 0.70457 (14) | 0.40833 (15) | 0.0515 (7) | |
O6 | 0.5360 (2) | 0.72035 (14) | 0.22943 (15) | 0.0450 (6) | |
O7 | 0.6713 (2) | 0.70894 (14) | 0.37739 (15) | 0.0467 (6) | |
O8 | 0.6752 (2) | 0.84780 (13) | 0.22426 (15) | 0.0447 (6) | |
O9 | 0.8126 (2) | 0.83615 (14) | 0.37325 (15) | 0.0519 (7) | |
O10 | 0.9001 (2) | 0.84554 (13) | 0.25758 (15) | 0.0438 (6) | |
O11 | 0.9820 (2) | 0.71492 (14) | 0.29168 (16) | 0.0495 (7) | |
O12 | 0.8445 (2) | 0.72501 (13) | 0.14238 (15) | 0.0421 (6) | |
O13 | 0.6216 (2) | 0.72888 (13) | 0.11083 (14) | 0.0417 (6) | |
O14 | 0.9384 (3) | 0.58521 (16) | 0.1731 (2) | 0.0700 (9) | |
O15 | 0.4594 (2) | 0.59591 (15) | 0.10363 (17) | 0.0599 (8) | |
O16 | 0.7516 (2) | 0.56926 (15) | 0.42353 (16) | 0.0581 (8) | |
O17 | 0.5789 (3) | 0.84948 (16) | 0.34607 (18) | 0.0668 (9) | |
O18 | 1.0558 (2) | 0.83743 (17) | 0.41690 (18) | 0.0703 (9) | |
O19 | 0.7637 (2) | 0.86492 (13) | 0.09669 (15) | 0.0461 (6) | |
C1 | 0.0986 (3) | 0.0196 (2) | 0.1241 (2) | 0.0379 (8) | |
C2 | 0.2164 (3) | 0.0119 (2) | 0.1388 (2) | 0.0441 (9) | |
H2 | 0.2723 | 0.0566 | 0.1497 | 0.053* | |
C3 | 0.2493 (3) | −0.0593 (2) | 0.1374 (2) | 0.0465 (10) | |
H3 | 0.3273 | −0.0620 | 0.1472 | 0.056* | |
C4 | 0.1675 (3) | −0.1300 (2) | 0.1212 (2) | 0.0416 (9) | |
C5 | 0.0489 (3) | −0.1220 (2) | 0.1001 (2) | 0.0442 (9) | |
H5 | −0.0083 | −0.1664 | 0.0846 | 0.053* | |
C6 | 0.0179 (3) | −0.05024 (19) | 0.1022 (2) | 0.0392 (9) | |
H6 | −0.0607 | −0.0473 | 0.0884 | 0.047* | |
C7 | 0.3227 (3) | −0.2090 (2) | 0.1433 (3) | 0.0602 (12) | |
H7A | 0.3350 | −0.2595 | 0.1621 | 0.072* | |
H7B | 0.3724 | −0.1690 | 0.1861 | 0.072* | |
C8 | 0.3572 (4) | −0.2018 (3) | 0.0692 (3) | 0.0873 (17) | |
H8A | 0.3126 | −0.2439 | 0.0282 | 0.131* | |
H8B | 0.4386 | −0.2040 | 0.0836 | 0.131* | |
H8C | 0.3422 | −0.1529 | 0.0490 | 0.131* | |
C9 | 0.1168 (4) | −0.2726 (2) | 0.1188 (3) | 0.0578 (11) | |
H9A | 0.0573 | −0.2595 | 0.1389 | 0.069* | |
H9B | 0.1571 | −0.3089 | 0.1529 | 0.069* | |
C10 | 0.0570 (4) | −0.3140 (3) | 0.0328 (3) | 0.0863 (16) | |
H10A | 0.0153 | −0.2791 | −0.0015 | 0.130* | |
H10B | 0.0036 | −0.3595 | 0.0332 | 0.130* | |
H10C | 0.1146 | −0.3294 | 0.0129 | 0.130* | |
C11 | −0.0423 (3) | 0.09371 (19) | 0.1532 (2) | 0.0360 (8) | |
C12 | −0.0751 (3) | 0.0421 (2) | 0.2019 (2) | 0.0431 (9) | |
H12 | −0.0261 | 0.0075 | 0.2253 | 0.052* | |
C13 | −0.1775 (3) | 0.0407 (2) | 0.2165 (2) | 0.0450 (9) | |
H13 | −0.1951 | 0.0059 | 0.2501 | 0.054* | |
C14 | −0.2557 (3) | 0.0907 (2) | 0.1816 (2) | 0.0440 (9) | |
C15 | −0.2230 (3) | 0.1430 (2) | 0.1334 (2) | 0.0469 (10) | |
H15 | −0.2722 | 0.1773 | 0.1094 | 0.056* | |
C16 | −0.1188 (3) | 0.1448 (2) | 0.1207 (2) | 0.0434 (9) | |
H16 | −0.0990 | 0.1813 | 0.0893 | 0.052* | |
C17 | −0.3974 (4) | 0.0291 (2) | 0.2383 (3) | 0.0666 (13) | |
H17A | −0.4819 | 0.0190 | 0.2179 | 0.080* | |
H17B | −0.3712 | −0.0188 | 0.2272 | 0.080* | |
C18 | −0.3566 (5) | 0.0498 (3) | 0.3244 (4) | 0.105 (2) | |
H18A | −0.2731 | 0.0570 | 0.3457 | 0.158* | |
H18B | −0.3878 | 0.0088 | 0.3489 | 0.158* | |
H18C | −0.3817 | 0.0975 | 0.3360 | 0.158* | |
C19 | −0.4382 (4) | 0.1404 (3) | 0.1585 (3) | 0.0709 (13) | |
H19A | −0.3944 | 0.1910 | 0.1583 | 0.085* | |
H19B | −0.4857 | 0.1475 | 0.1911 | 0.085* | |
C20 | −0.5140 (4) | 0.1106 (4) | 0.0761 (4) | 0.105 (2) | |
H20A | −0.4678 | 0.1065 | 0.0427 | 0.157* | |
H20B | −0.5676 | 0.1456 | 0.0554 | 0.157* | |
H20C | −0.5566 | 0.0600 | 0.0757 | 0.157* | |
C21 | 0.1283 (3) | 0.1661 (2) | 0.1299 (2) | 0.0379 (8) | |
C22 | 0.1280 (3) | 0.2343 (2) | 0.1760 (2) | 0.0422 (9) | |
H22 | 0.0883 | 0.2304 | 0.2120 | 0.051* | |
C23 | 0.1827 (3) | 0.3052 (2) | 0.1706 (2) | 0.0431 (9) | |
H23 | 0.1796 | 0.3482 | 0.2031 | 0.052* | |
C24 | 0.2444 (3) | 0.3164 (2) | 0.1171 (2) | 0.0398 (9) | |
C25 | 0.2483 (3) | 0.2481 (2) | 0.0723 (2) | 0.0426 (9) | |
H25 | 0.2892 | 0.2519 | 0.0370 | 0.051* | |
C26 | 0.1941 (3) | 0.1770 (2) | 0.0791 (2) | 0.0386 (9) | |
H26 | 0.2006 | 0.1335 | 0.0490 | 0.046* | |
C27 | 0.2966 (4) | 0.4566 (2) | 0.1592 (3) | 0.0634 (12) | |
H27A | 0.3658 | 0.4940 | 0.1659 | 0.076* | |
H27B | 0.3011 | 0.4426 | 0.2122 | 0.076* | |
C28 | 0.1899 (5) | 0.4950 (3) | 0.1242 (4) | 0.112 (2) | |
H28A | 0.1813 | 0.5054 | 0.0701 | 0.168* | |
H28B | 0.1991 | 0.5432 | 0.1569 | 0.168* | |
H28C | 0.1218 | 0.4607 | 0.1237 | 0.168* | |
C29 | 0.3467 (4) | 0.4009 (2) | 0.0473 (2) | 0.0578 (12) | |
H29A | 0.3383 | 0.4527 | 0.0313 | 0.069* | |
H29B | 0.3048 | 0.3634 | 0.0002 | 0.069* | |
C30 | 0.4738 (4) | 0.3939 (3) | 0.0762 (3) | 0.0773 (15) | |
H30A | 0.5161 | 0.4318 | 0.1221 | 0.116* | |
H30B | 0.5038 | 0.4031 | 0.0336 | 0.116* | |
H30C | 0.4826 | 0.3424 | 0.0912 | 0.116* | |
C31 | 0.0636 (3) | 0.0931 (2) | 0.1352 (2) | 0.0370 (8) | |
C32 | 0.5858 (3) | 0.5980 (2) | 0.6207 (2) | 0.0376 (8) | |
C33 | 0.7039 (3) | 0.6001 (2) | 0.6290 (2) | 0.0421 (9) | |
H33 | 0.7527 | 0.6483 | 0.6405 | 0.050* | |
C34 | 0.7490 (3) | 0.5346 (2) | 0.6207 (2) | 0.0442 (9) | |
H34 | 0.8270 | 0.5393 | 0.6261 | 0.053* | |
C35 | 0.6810 (3) | 0.4602 (2) | 0.6042 (2) | 0.0423 (9) | |
C36 | 0.5621 (3) | 0.4566 (2) | 0.5952 (2) | 0.0429 (9) | |
H36 | 0.5140 | 0.4082 | 0.5844 | 0.051* | |
C37 | 0.5172 (3) | 0.5224 (2) | 0.6019 (2) | 0.0406 (9) | |
H37 | 0.4383 | 0.5177 | 0.5939 | 0.049* | |
C38 | 0.8512 (4) | 0.4014 (2) | 0.6078 (3) | 0.0638 (13) | |
H38A | 0.8735 | 0.3509 | 0.6197 | 0.077* | |
H38B | 0.8965 | 0.4388 | 0.6544 | 0.077* | |
C39 | 0.8823 (4) | 0.4246 (3) | 0.5374 (3) | 0.0787 (15) | |
H39A | 0.8371 | 0.3885 | 0.4905 | 0.118* | |
H39B | 0.9637 | 0.4241 | 0.5487 | 0.118* | |
H39C | 0.8663 | 0.4762 | 0.5275 | 0.118* | |
C40 | 0.6623 (4) | 0.3178 (2) | 0.5848 (3) | 0.0593 (11) | |
H40A | 0.6957 | 0.2832 | 0.5574 | 0.071* | |
H40B | 0.5828 | 0.3178 | 0.5496 | 0.071* | |
C41 | 0.6602 (5) | 0.2864 (3) | 0.6598 (3) | 0.0935 (18) | |
H41A | 0.7385 | 0.2859 | 0.6951 | 0.140* | |
H41B | 0.6171 | 0.2342 | 0.6471 | 0.140* | |
H41C | 0.6238 | 0.3187 | 0.6861 | 0.140* | |
C42 | 0.4405 (3) | 0.6669 (2) | 0.6553 (2) | 0.0391 (9) | |
C43 | 0.4094 (3) | 0.6110 (2) | 0.7015 (2) | 0.0438 (9) | |
H43 | 0.4569 | 0.5739 | 0.7192 | 0.053* | |
C44 | 0.3120 (3) | 0.6092 (2) | 0.7214 (2) | 0.0463 (10) | |
H44 | 0.2949 | 0.5713 | 0.7524 | 0.056* | |
C45 | 0.2369 (3) | 0.6640 (2) | 0.6957 (2) | 0.0418 (9) | |
C46 | 0.2688 (3) | 0.7211 (2) | 0.6509 (2) | 0.0456 (10) | |
H46 | 0.2221 | 0.7587 | 0.6336 | 0.055* | |
C47 | 0.3675 (3) | 0.7223 (2) | 0.6324 (2) | 0.0444 (9) | |
H47 | 0.3868 | 0.7615 | 0.6035 | 0.053* | |
C48 | 0.1024 (3) | 0.6008 (2) | 0.7581 (3) | 0.0599 (12) | |
H48A | 0.1243 | 0.5523 | 0.7433 | 0.072* | |
H48B | 0.0183 | 0.5922 | 0.7425 | 0.072* | |
C49 | 0.1561 (5) | 0.6205 (3) | 0.8490 (3) | 0.0848 (16) | |
H49A | 0.2393 | 0.6261 | 0.8655 | 0.127* | |
H49B | 0.1277 | 0.5793 | 0.8746 | 0.127* | |
H49C | 0.1353 | 0.6685 | 0.8644 | 0.127* | |
C50 | 0.0622 (4) | 0.7194 (2) | 0.6883 (3) | 0.0608 (12) | |
H50A | 0.1101 | 0.7704 | 0.6962 | 0.073* | |
H50B | 0.0157 | 0.7213 | 0.7225 | 0.073* | |
C51 | −0.0201 (4) | 0.7016 (3) | 0.5985 (3) | 0.0752 (14) | |
H51A | 0.0255 | 0.7021 | 0.5643 | 0.113* | |
H51B | −0.0692 | 0.7406 | 0.5855 | 0.113* | |
H51C | −0.0675 | 0.6511 | 0.5904 | 0.113* | |
C52 | 0.6007 (3) | 0.7430 (2) | 0.6220 (2) | 0.0395 (9) | |
C53 | 0.6101 (3) | 0.8119 (2) | 0.6717 (2) | 0.0461 (10) | |
H53 | 0.5767 | 0.8089 | 0.7113 | 0.055* | |
C54 | 0.6660 (3) | 0.8823 (2) | 0.6642 (2) | 0.0508 (10) | |
H54 | 0.6706 | 0.9259 | 0.6988 | 0.061* | |
C55 | 0.7176 (3) | 0.8901 (2) | 0.6040 (2) | 0.0472 (10) | |
C56 | 0.7079 (3) | 0.8207 (2) | 0.5530 (2) | 0.0452 (9) | |
H56 | 0.7401 | 0.8238 | 0.5127 | 0.054* | |
C57 | 0.6531 (3) | 0.7506 (2) | 0.5618 (2) | 0.0402 (9) | |
H57 | 0.6496 | 0.7066 | 0.5280 | 0.048* | |
C58 | 0.7938 (5) | 1.0295 (3) | 0.6536 (3) | 0.0891 (18) | |
H58A | 0.8653 | 1.0633 | 0.6581 | 0.107* | |
H58B | 0.8017 | 1.0141 | 0.7067 | 0.107* | |
C59 | 0.6962 (7) | 1.0725 (5) | 0.6264 (5) | 0.157 (3) | |
H59A | 0.6901 | 1.0895 | 0.5748 | 0.236* | |
H59B | 0.7093 | 1.1172 | 0.6649 | 0.236* | |
H59C | 0.6252 | 1.0391 | 0.6218 | 0.236* | |
C60 | 0.8347 (4) | 0.9663 (2) | 0.5377 (3) | 0.0640 (13) | |
H60A | 0.8428 | 1.0197 | 0.5246 | 0.077* | |
H60B | 0.7878 | 0.9327 | 0.4885 | 0.077* | |
C61 | 0.9544 (5) | 0.9429 (3) | 0.5711 (3) | 0.0913 (17) | |
H61A | 1.0052 | 0.9817 | 0.6138 | 0.137* | |
H61B | 0.9859 | 0.9389 | 0.5288 | 0.137* | |
H61C | 0.9477 | 0.8934 | 0.5917 | 0.137* | |
C62 | 0.5421 (3) | 0.6680 (2) | 0.6317 (2) | 0.0375 (8) | |
N1 | 0.2004 (3) | −0.20122 (18) | 0.1268 (2) | 0.0504 (8) | |
N2 | −0.3579 (3) | 0.08890 (19) | 0.1949 (2) | 0.0548 (9) | |
N3 | 0.2951 (3) | 0.38745 (17) | 0.10914 (19) | 0.0479 (8) | |
N4 | 0.7277 (3) | 0.39632 (18) | 0.5968 (2) | 0.0524 (9) | |
N5 | 0.1371 (3) | 0.66119 (18) | 0.7127 (2) | 0.0496 (8) | |
N6 | 0.7760 (3) | 0.95984 (18) | 0.5974 (2) | 0.0597 (10) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mo1 | 0.0491 (2) | 0.03690 (18) | 0.0574 (2) | 0.01383 (15) | 0.02894 (18) | 0.01167 (16) |
Mo2 | 0.03789 (19) | 0.03657 (17) | 0.0418 (2) | −0.00485 (14) | 0.01209 (16) | 0.00359 (14) |
Mo3 | 0.0474 (2) | 0.03727 (18) | 0.0430 (2) | 0.00333 (15) | 0.01813 (17) | 0.01471 (15) |
Mo4 | 0.0515 (2) | 0.03953 (18) | 0.0459 (2) | 0.01106 (15) | 0.02522 (18) | 0.00456 (15) |
Mo5 | 0.0398 (2) | 0.04165 (19) | 0.0458 (2) | −0.00612 (15) | 0.00679 (17) | 0.00653 (15) |
Mo6 | 0.04232 (19) | 0.03040 (16) | 0.0409 (2) | 0.00299 (13) | 0.01840 (16) | 0.01001 (14) |
O1 | 0.0328 (13) | 0.0272 (11) | 0.0368 (14) | 0.0031 (9) | 0.0147 (11) | 0.0061 (10) |
O2 | 0.0541 (16) | 0.0316 (12) | 0.0495 (17) | −0.0003 (11) | 0.0234 (14) | −0.0021 (11) |
O3 | 0.0554 (17) | 0.0380 (14) | 0.0630 (19) | 0.0152 (12) | 0.0274 (15) | 0.0194 (13) |
O4 | 0.0445 (15) | 0.0339 (13) | 0.0508 (17) | −0.0047 (11) | 0.0170 (13) | 0.0112 (12) |
O5 | 0.0516 (17) | 0.0527 (16) | 0.0389 (16) | −0.0045 (13) | 0.0055 (13) | 0.0132 (12) |
O6 | 0.0363 (14) | 0.0511 (15) | 0.0539 (17) | 0.0102 (12) | 0.0222 (13) | 0.0117 (13) |
O7 | 0.0589 (17) | 0.0477 (15) | 0.0389 (16) | 0.0060 (12) | 0.0252 (14) | 0.0062 (12) |
O8 | 0.0542 (17) | 0.0338 (13) | 0.0544 (17) | 0.0125 (12) | 0.0270 (14) | 0.0104 (12) |
O9 | 0.0623 (18) | 0.0410 (14) | 0.0452 (17) | −0.0025 (13) | 0.0161 (14) | −0.0071 (12) |
O10 | 0.0442 (15) | 0.0325 (13) | 0.0482 (17) | −0.0063 (11) | 0.0129 (13) | 0.0070 (11) |
O11 | 0.0345 (15) | 0.0521 (16) | 0.0623 (19) | 0.0089 (12) | 0.0149 (13) | 0.0178 (14) |
O12 | 0.0443 (15) | 0.0404 (14) | 0.0504 (17) | 0.0075 (11) | 0.0266 (13) | 0.0124 (12) |
O13 | 0.0390 (14) | 0.0418 (14) | 0.0419 (16) | −0.0006 (11) | 0.0136 (12) | 0.0094 (12) |
O14 | 0.082 (2) | 0.0554 (17) | 0.103 (3) | 0.0325 (16) | 0.061 (2) | 0.0236 (17) |
O15 | 0.0530 (18) | 0.0572 (17) | 0.0545 (19) | −0.0185 (13) | 0.0111 (15) | 0.0051 (14) |
O16 | 0.0663 (19) | 0.0545 (16) | 0.0516 (19) | 0.0011 (14) | 0.0193 (15) | 0.0228 (14) |
O17 | 0.090 (2) | 0.0582 (18) | 0.075 (2) | 0.0260 (16) | 0.0528 (19) | 0.0075 (16) |
O18 | 0.0565 (19) | 0.0667 (19) | 0.060 (2) | −0.0190 (15) | −0.0028 (15) | 0.0085 (15) |
O19 | 0.0531 (16) | 0.0396 (14) | 0.0495 (17) | 0.0039 (12) | 0.0232 (14) | 0.0148 (12) |
C1 | 0.031 (2) | 0.040 (2) | 0.043 (2) | 0.0028 (15) | 0.0157 (17) | 0.0050 (17) |
C2 | 0.035 (2) | 0.044 (2) | 0.052 (3) | −0.0013 (17) | 0.0182 (19) | 0.0001 (18) |
C3 | 0.028 (2) | 0.055 (2) | 0.056 (3) | 0.0071 (17) | 0.0153 (19) | 0.003 (2) |
C4 | 0.035 (2) | 0.045 (2) | 0.045 (2) | 0.0092 (17) | 0.0150 (18) | 0.0051 (18) |
C5 | 0.033 (2) | 0.039 (2) | 0.062 (3) | 0.0014 (16) | 0.0211 (19) | 0.0041 (18) |
C6 | 0.0275 (19) | 0.042 (2) | 0.049 (2) | 0.0049 (16) | 0.0148 (18) | 0.0046 (17) |
C7 | 0.049 (3) | 0.065 (3) | 0.078 (3) | 0.028 (2) | 0.028 (2) | 0.023 (2) |
C8 | 0.077 (4) | 0.118 (4) | 0.100 (4) | 0.056 (3) | 0.050 (3) | 0.048 (4) |
C9 | 0.059 (3) | 0.049 (2) | 0.075 (3) | 0.018 (2) | 0.030 (3) | 0.018 (2) |
C10 | 0.090 (4) | 0.071 (3) | 0.088 (4) | 0.001 (3) | 0.024 (3) | 0.001 (3) |
C11 | 0.0326 (19) | 0.0356 (18) | 0.039 (2) | 0.0034 (15) | 0.0139 (17) | 0.0005 (16) |
C12 | 0.042 (2) | 0.041 (2) | 0.053 (3) | 0.0105 (17) | 0.023 (2) | 0.0096 (18) |
C13 | 0.045 (2) | 0.037 (2) | 0.060 (3) | 0.0076 (17) | 0.028 (2) | 0.0084 (18) |
C14 | 0.040 (2) | 0.040 (2) | 0.054 (3) | 0.0031 (17) | 0.021 (2) | −0.0003 (18) |
C15 | 0.043 (2) | 0.046 (2) | 0.055 (3) | 0.0135 (18) | 0.019 (2) | 0.0103 (19) |
C16 | 0.044 (2) | 0.039 (2) | 0.051 (3) | 0.0044 (17) | 0.023 (2) | 0.0097 (18) |
C17 | 0.057 (3) | 0.059 (3) | 0.099 (4) | 0.005 (2) | 0.049 (3) | 0.006 (3) |
C18 | 0.145 (6) | 0.075 (4) | 0.146 (6) | 0.036 (4) | 0.103 (5) | 0.042 (4) |
C19 | 0.054 (3) | 0.094 (4) | 0.076 (4) | 0.027 (3) | 0.030 (3) | 0.013 (3) |
C20 | 0.062 (4) | 0.148 (6) | 0.115 (5) | 0.027 (4) | 0.041 (4) | 0.028 (4) |
C21 | 0.034 (2) | 0.040 (2) | 0.040 (2) | 0.0024 (15) | 0.0152 (17) | 0.0017 (16) |
C22 | 0.042 (2) | 0.042 (2) | 0.046 (2) | 0.0001 (17) | 0.0241 (19) | −0.0043 (17) |
C23 | 0.048 (2) | 0.038 (2) | 0.043 (2) | 0.0021 (17) | 0.0194 (19) | −0.0053 (17) |
C24 | 0.038 (2) | 0.041 (2) | 0.036 (2) | −0.0026 (16) | 0.0118 (18) | 0.0005 (17) |
C25 | 0.045 (2) | 0.045 (2) | 0.040 (2) | −0.0024 (17) | 0.0228 (19) | 0.0006 (17) |
C26 | 0.038 (2) | 0.039 (2) | 0.039 (2) | 0.0042 (16) | 0.0166 (18) | −0.0030 (16) |
C27 | 0.085 (3) | 0.043 (2) | 0.062 (3) | −0.013 (2) | 0.037 (3) | 0.003 (2) |
C28 | 0.135 (6) | 0.079 (4) | 0.137 (6) | 0.048 (4) | 0.055 (5) | 0.021 (4) |
C29 | 0.077 (3) | 0.053 (2) | 0.041 (3) | −0.014 (2) | 0.027 (2) | 0.0022 (19) |
C30 | 0.069 (3) | 0.109 (4) | 0.049 (3) | −0.018 (3) | 0.029 (3) | −0.008 (3) |
C31 | 0.035 (2) | 0.0400 (19) | 0.035 (2) | 0.0008 (15) | 0.0146 (17) | 0.0000 (16) |
C32 | 0.037 (2) | 0.042 (2) | 0.037 (2) | 0.0033 (16) | 0.0187 (18) | 0.0032 (16) |
C33 | 0.037 (2) | 0.044 (2) | 0.045 (2) | 0.0003 (17) | 0.0174 (19) | 0.0023 (18) |
C34 | 0.035 (2) | 0.054 (2) | 0.047 (2) | 0.0101 (18) | 0.0160 (19) | 0.0082 (19) |
C35 | 0.046 (2) | 0.043 (2) | 0.038 (2) | 0.0081 (18) | 0.0141 (19) | 0.0071 (17) |
C36 | 0.043 (2) | 0.039 (2) | 0.045 (2) | 0.0012 (17) | 0.0164 (19) | 0.0026 (17) |
C37 | 0.036 (2) | 0.046 (2) | 0.043 (2) | 0.0009 (17) | 0.0202 (18) | 0.0057 (17) |
C38 | 0.053 (3) | 0.053 (3) | 0.076 (3) | 0.024 (2) | 0.006 (2) | 0.007 (2) |
C39 | 0.066 (3) | 0.098 (4) | 0.082 (4) | 0.020 (3) | 0.039 (3) | −0.003 (3) |
C40 | 0.065 (3) | 0.046 (2) | 0.062 (3) | 0.011 (2) | 0.017 (2) | 0.002 (2) |
C41 | 0.125 (5) | 0.076 (4) | 0.102 (5) | 0.020 (3) | 0.066 (4) | 0.028 (3) |
C42 | 0.037 (2) | 0.039 (2) | 0.045 (2) | 0.0052 (16) | 0.0207 (18) | 0.0046 (17) |
C43 | 0.042 (2) | 0.043 (2) | 0.056 (3) | 0.0127 (17) | 0.026 (2) | 0.0128 (18) |
C44 | 0.046 (2) | 0.048 (2) | 0.056 (3) | 0.0088 (18) | 0.031 (2) | 0.0174 (19) |
C45 | 0.037 (2) | 0.045 (2) | 0.046 (2) | 0.0032 (17) | 0.0206 (19) | −0.0019 (18) |
C46 | 0.043 (2) | 0.038 (2) | 0.062 (3) | 0.0136 (17) | 0.023 (2) | 0.0069 (19) |
C47 | 0.044 (2) | 0.041 (2) | 0.053 (3) | 0.0040 (17) | 0.024 (2) | 0.0093 (18) |
C48 | 0.048 (3) | 0.053 (2) | 0.092 (4) | 0.002 (2) | 0.045 (3) | 0.003 (2) |
C49 | 0.122 (5) | 0.084 (4) | 0.066 (4) | 0.012 (3) | 0.057 (3) | 0.014 (3) |
C50 | 0.056 (3) | 0.071 (3) | 0.075 (3) | 0.027 (2) | 0.042 (3) | 0.008 (2) |
C51 | 0.054 (3) | 0.093 (4) | 0.088 (4) | 0.020 (3) | 0.032 (3) | 0.024 (3) |
C52 | 0.037 (2) | 0.039 (2) | 0.045 (2) | 0.0041 (16) | 0.0197 (18) | 0.0036 (17) |
C53 | 0.044 (2) | 0.048 (2) | 0.052 (3) | −0.0001 (18) | 0.029 (2) | −0.0016 (19) |
C54 | 0.059 (3) | 0.038 (2) | 0.061 (3) | −0.0033 (18) | 0.034 (2) | −0.0084 (19) |
C55 | 0.051 (2) | 0.039 (2) | 0.052 (3) | −0.0015 (18) | 0.024 (2) | 0.0029 (18) |
C56 | 0.049 (2) | 0.050 (2) | 0.042 (2) | 0.0003 (18) | 0.026 (2) | 0.0069 (18) |
C57 | 0.041 (2) | 0.041 (2) | 0.042 (2) | 0.0035 (16) | 0.0208 (18) | 0.0009 (17) |
C58 | 0.122 (5) | 0.046 (3) | 0.114 (5) | −0.013 (3) | 0.074 (4) | −0.009 (3) |
C59 | 0.158 (3) | 0.156 (3) | 0.158 (3) | 0.0276 (11) | 0.0561 (14) | 0.0180 (11) |
C60 | 0.086 (4) | 0.047 (2) | 0.066 (3) | −0.007 (2) | 0.042 (3) | 0.008 (2) |
C61 | 0.095 (4) | 0.095 (4) | 0.103 (5) | 0.001 (3) | 0.062 (4) | 0.022 (3) |
C62 | 0.034 (2) | 0.043 (2) | 0.036 (2) | 0.0009 (16) | 0.0160 (17) | 0.0020 (16) |
N1 | 0.0372 (19) | 0.051 (2) | 0.066 (2) | 0.0153 (15) | 0.0181 (17) | 0.0149 (17) |
N2 | 0.041 (2) | 0.056 (2) | 0.079 (3) | 0.0127 (16) | 0.0326 (19) | 0.0101 (19) |
N3 | 0.061 (2) | 0.0381 (17) | 0.042 (2) | −0.0073 (15) | 0.0218 (17) | 0.0001 (15) |
N4 | 0.050 (2) | 0.0477 (19) | 0.058 (2) | 0.0167 (16) | 0.0137 (18) | 0.0088 (17) |
N5 | 0.046 (2) | 0.056 (2) | 0.057 (2) | 0.0140 (16) | 0.0300 (18) | 0.0076 (17) |
N6 | 0.082 (3) | 0.0396 (18) | 0.068 (3) | −0.0068 (17) | 0.047 (2) | 0.0014 (17) |
Geometric parameters (Å, º) top
Mo1—O14 | 1.678 (3) | C24—C25 | 1.405 (5) |
Mo1—O2 | 1.912 (2) | C25—C26 | 1.357 (4) |
Mo1—O3 | 1.913 (2) | C25—H25 | 0.93 |
Mo1—O12 | 1.943 (2) | C26—H26 | 0.93 |
Mo1—O11 | 1.956 (3) | C27—N3 | 1.447 (5) |
Mo1—O1 | 2.323 (2) | C27—C28 | 1.523 (7) |
Mo2—O15 | 1.681 (3) | C27—H27A | 0.97 |
Mo2—O13 | 1.906 (2) | C27—H27B | 0.97 |
Mo2—O6 | 1.914 (2) | C28—H28A | 0.96 |
Mo2—O2 | 1.934 (2) | C28—H28B | 0.96 |
Mo2—O4 | 1.954 (2) | C28—H28C | 0.96 |
Mo2—O1 | 2.325 (2) | C29—N3 | 1.461 (4) |
Mo3—O16 | 1.675 (2) | C29—C30 | 1.507 (6) |
Mo3—O4 | 1.898 (2) | C29—H29A | 0.97 |
Mo3—O7 | 1.917 (2) | C29—H29B | 0.97 |
Mo3—O3 | 1.938 (2) | C30—H30A | 0.96 |
Mo3—O5 | 1.944 (2) | C30—H30B | 0.96 |
Mo3—O1 | 2.324 (2) | C30—H30C | 0.96 |
Mo4—O17 | 1.678 (3) | C32—C33 | 1.416 (4) |
Mo4—O9 | 1.900 (3) | C32—C37 | 1.418 (5) |
Mo4—O8 | 1.911 (2) | C32—C62 | 1.429 (5) |
Mo4—O6 | 1.922 (3) | C33—C34 | 1.360 (5) |
Mo4—O7 | 1.937 (2) | C33—H33 | 0.93 |
Mo4—O1 | 2.311 (2) | C34—C35 | 1.398 (5) |
Mo5—O18 | 1.670 (3) | C34—H34 | 0.93 |
Mo5—O11 | 1.891 (3) | C35—N4 | 1.344 (4) |
Mo5—O5 | 1.896 (2) | C35—C36 | 1.420 (5) |
Mo5—O9 | 1.943 (3) | C36—C37 | 1.357 (5) |
Mo5—O10 | 1.952 (2) | C36—H36 | 0.93 |
Mo5—O1 | 2.309 (2) | C37—H37 | 0.93 |
Mo6—O19 | 1.680 (2) | C38—N4 | 1.465 (5) |
Mo6—O12 | 1.908 (2) | C38—C39 | 1.489 (6) |
Mo6—O10 | 1.910 (2) | C38—H38A | 0.97 |
Mo6—O8 | 1.944 (2) | C38—H38B | 0.97 |
Mo6—O13 | 1.950 (2) | C39—H39A | 0.96 |
Mo6—O1 | 2.319 (2) | C39—H39B | 0.96 |
C1—C6 | 1.404 (4) | C39—H39C | 0.96 |
C1—C2 | 1.420 (5) | C40—N4 | 1.452 (5) |
C1—C31 | 1.430 (5) | C40—C41 | 1.474 (6) |
C2—C3 | 1.359 (5) | C40—H40A | 0.97 |
C2—H2 | 0.93 | C40—H40B | 0.97 |
C3—C4 | 1.427 (5) | C41—H41A | 0.96 |
C3—H3 | 0.93 | C41—H41B | 0.96 |
C4—N1 | 1.356 (4) | C41—H41C | 0.96 |
C4—C5 | 1.418 (5) | C42—C47 | 1.397 (5) |
C5—C6 | 1.359 (4) | C42—C43 | 1.403 (5) |
C5—H5 | 0.93 | C42—C62 | 1.455 (4) |
C6—H6 | 0.93 | C43—C44 | 1.367 (4) |
C7—N1 | 1.471 (4) | C43—H43 | 0.93 |
C7—C8 | 1.522 (6) | C44—C45 | 1.412 (5) |
C7—H7A | 0.97 | C44—H44 | 0.93 |
C7—H7B | 0.97 | C45—N5 | 1.365 (4) |
C8—H8A | 0.96 | C45—C46 | 1.405 (5) |
C8—H8B | 0.96 | C46—C47 | 1.370 (4) |
C8—H8C | 0.96 | C46—H46 | 0.93 |
C9—N1 | 1.470 (5) | C47—H47 | 0.93 |
C9—C10 | 1.530 (6) | C48—N5 | 1.466 (5) |
C9—H9A | 0.97 | C48—C49 | 1.515 (6) |
C9—H9B | 0.97 | C48—H48A | 0.97 |
C10—H10A | 0.96 | C48—H48B | 0.97 |
C10—H10B | 0.96 | C49—H49A | 0.96 |
C10—H10C | 0.96 | C49—H49B | 0.96 |
C11—C16 | 1.394 (5) | C49—H49C | 0.96 |
C11—C12 | 1.395 (5) | C50—N5 | 1.455 (5) |
C11—C31 | 1.454 (4) | C50—C51 | 1.555 (6) |
C12—C13 | 1.376 (4) | C50—H50A | 0.97 |
C12—H12 | 0.93 | C50—H50B | 0.97 |
C13—C14 | 1.404 (5) | C51—H51A | 0.96 |
C13—H13 | 0.93 | C51—H51B | 0.96 |
C14—N2 | 1.363 (4) | C51—H51C | 0.96 |
C14—C15 | 1.396 (5) | C52—C53 | 1.413 (5) |
C15—C16 | 1.382 (5) | C52—C57 | 1.430 (4) |
C15—H15 | 0.93 | C52—C62 | 1.453 (4) |
C16—H16 | 0.93 | C53—C54 | 1.358 (5) |
C17—C18 | 1.440 (7) | C53—H53 | 0.93 |
C17—N2 | 1.457 (5) | C54—C55 | 1.425 (5) |
C17—H17A | 0.97 | C54—H54 | 0.93 |
C17—H17B | 0.97 | C55—N6 | 1.356 (4) |
C18—H18A | 0.96 | C55—C56 | 1.431 (5) |
C18—H18B | 0.96 | C56—C57 | 1.356 (5) |
C18—H18C | 0.96 | C56—H56 | 0.93 |
C19—N2 | 1.445 (5) | C57—H57 | 0.93 |
C19—C20 | 1.459 (6) | C58—N6 | 1.465 (5) |
C19—H19A | 0.97 | C58—C59 | 1.468 (8) |
C19—H19B | 0.97 | C58—H58A | 0.97 |
C20—H20A | 0.96 | C58—H58B | 0.97 |
C20—H20B | 0.96 | C59—H59A | 0.96 |
C20—H20C | 0.96 | C59—H59B | 0.96 |
C21—C22 | 1.402 (4) | C59—H59C | 0.96 |
C21—C26 | 1.411 (4) | C60—N6 | 1.476 (5) |
C21—C31 | 1.431 (4) | C60—C61 | 1.522 (6) |
C22—C23 | 1.348 (5) | C60—H60A | 0.97 |
C22—H22 | 0.93 | C60—H60B | 0.97 |
C23—C24 | 1.414 (5) | C61—H61A | 0.96 |
C23—H23 | 0.93 | C61—H61B | 0.96 |
C24—N3 | 1.345 (4) | C61—H61C | 0.96 |
| | | |
O14—Mo1—O2 | 104.07 (13) | H20A—C20—H20B | 109.5 |
O14—Mo1—O3 | 103.70 (12) | C19—C20—H20C | 109.5 |
O2—Mo1—O3 | 88.14 (11) | H20A—C20—H20C | 109.5 |
O14—Mo1—O12 | 103.24 (12) | H20B—C20—H20C | 109.5 |
O2—Mo1—O12 | 87.10 (10) | C22—C21—C26 | 114.5 (3) |
O3—Mo1—O12 | 152.99 (10) | C22—C21—C31 | 120.5 (3) |
O14—Mo1—O11 | 103.17 (13) | C26—C21—C31 | 124.9 (3) |
O2—Mo1—O11 | 152.74 (10) | C23—C22—C21 | 123.1 (3) |
O3—Mo1—O11 | 86.68 (11) | C23—C22—H22 | 118.4 |
O12—Mo1—O11 | 85.49 (10) | C21—C22—H22 | 118.4 |
O14—Mo1—O1 | 178.69 (12) | C22—C23—C24 | 122.1 (3) |
O2—Mo1—O1 | 77.18 (9) | C22—C23—H23 | 119.0 |
O3—Mo1—O1 | 76.68 (9) | C24—C23—H23 | 119.0 |
O12—Mo1—O1 | 76.34 (8) | N3—C24—C25 | 122.3 (3) |
O11—Mo1—O1 | 75.58 (9) | N3—C24—C23 | 122.3 (3) |
O15—Mo2—O13 | 103.05 (12) | C25—C24—C23 | 115.4 (3) |
O15—Mo2—O6 | 103.36 (12) | C26—C25—C24 | 121.8 (3) |
O13—Mo2—O6 | 88.33 (10) | C26—C25—H25 | 119.1 |
O15—Mo2—O2 | 103.73 (12) | C24—C25—H25 | 119.1 |
O13—Mo2—O2 | 87.54 (10) | C25—C26—C21 | 123.0 (3) |
O6—Mo2—O2 | 152.84 (10) | C25—C26—H26 | 118.5 |
O15—Mo2—O4 | 103.60 (11) | C21—C26—H26 | 118.5 |
O13—Mo2—O4 | 153.34 (10) | N3—C27—C28 | 113.1 (4) |
O6—Mo2—O4 | 86.27 (10) | N3—C27—H27A | 109.0 |
O2—Mo2—O4 | 85.49 (10) | C28—C27—H27A | 109.0 |
O15—Mo2—O1 | 179.52 (12) | N3—C27—H27B | 109.0 |
O13—Mo2—O1 | 77.04 (9) | C28—C27—H27B | 109.0 |
O6—Mo2—O1 | 76.16 (9) | H27A—C27—H27B | 107.8 |
O2—Mo2—O1 | 76.75 (9) | C27—C28—H28A | 109.5 |
O4—Mo2—O1 | 76.31 (8) | C27—C28—H28B | 109.5 |
O16—Mo3—O4 | 104.51 (12) | H28A—C28—H28B | 109.5 |
O16—Mo3—O7 | 102.99 (12) | C27—C28—H28C | 109.5 |
O4—Mo3—O7 | 88.51 (11) | H28A—C28—H28C | 109.5 |
O16—Mo3—O3 | 104.03 (12) | H28B—C28—H28C | 109.5 |
O4—Mo3—O3 | 87.53 (11) | N3—C29—C30 | 112.5 (3) |
O7—Mo3—O3 | 152.82 (10) | N3—C29—H29A | 109.1 |
O16—Mo3—O5 | 102.60 (12) | C30—C29—H29A | 109.1 |
O4—Mo3—O5 | 152.87 (10) | N3—C29—H29B | 109.1 |
O7—Mo3—O5 | 86.64 (11) | C30—C29—H29B | 109.1 |
O3—Mo3—O5 | 84.74 (11) | H29A—C29—H29B | 107.8 |
O16—Mo3—O1 | 178.12 (11) | C29—C30—H30A | 109.5 |
O4—Mo3—O1 | 77.36 (8) | C29—C30—H30B | 109.5 |
O7—Mo3—O1 | 76.69 (9) | H30A—C30—H30B | 109.5 |
O3—Mo3—O1 | 76.21 (8) | C29—C30—H30C | 109.5 |
O5—Mo3—O1 | 75.55 (9) | H30A—C30—H30C | 109.5 |
O17—Mo4—O9 | 103.66 (14) | H30B—C30—H30C | 109.5 |
O17—Mo4—O8 | 102.49 (12) | C1—C31—C21 | 123.0 (3) |
O9—Mo4—O8 | 87.99 (11) | C1—C31—C11 | 118.6 (3) |
O17—Mo4—O6 | 103.18 (13) | C21—C31—C11 | 118.4 (3) |
O9—Mo4—O6 | 153.15 (10) | C33—C32—C37 | 115.0 (3) |
O8—Mo4—O6 | 87.06 (10) | C33—C32—C62 | 121.2 (3) |
O17—Mo4—O7 | 103.75 (12) | C37—C32—C62 | 123.8 (3) |
O9—Mo4—O7 | 87.20 (11) | C34—C33—C32 | 122.7 (3) |
O8—Mo4—O7 | 153.72 (10) | C34—C33—H33 | 118.7 |
O6—Mo4—O7 | 85.68 (11) | C32—C33—H33 | 118.7 |
O17—Mo4—O1 | 179.38 (12) | C33—C34—C35 | 121.7 (3) |
O9—Mo4—O1 | 76.81 (9) | C33—C34—H34 | 119.2 |
O8—Mo4—O1 | 77.09 (8) | C35—C34—H34 | 119.2 |
O6—Mo4—O1 | 76.36 (9) | N4—C35—C34 | 120.5 (3) |
O7—Mo4—O1 | 76.66 (9) | N4—C35—C36 | 122.8 (3) |
O18—Mo5—O11 | 103.36 (14) | C34—C35—C36 | 116.7 (3) |
O18—Mo5—O5 | 103.11 (12) | C37—C36—C35 | 121.3 (3) |
O11—Mo5—O5 | 88.58 (11) | C37—C36—H36 | 119.3 |
O18—Mo5—O9 | 103.51 (14) | C35—C36—H36 | 119.3 |
O11—Mo5—O9 | 153.03 (11) | C36—C37—C32 | 122.6 (3) |
O5—Mo5—O9 | 87.56 (11) | C36—C37—H37 | 118.7 |
O18—Mo5—O10 | 103.57 (12) | C32—C37—H37 | 118.7 |
O11—Mo5—O10 | 86.62 (11) | N4—C38—C39 | 114.9 (3) |
O5—Mo5—O10 | 153.29 (10) | N4—C38—H38A | 108.5 |
O9—Mo5—O10 | 84.96 (11) | C39—C38—H38A | 108.5 |
O18—Mo5—O1 | 179.54 (13) | N4—C38—H38B | 108.5 |
O11—Mo5—O1 | 77.09 (9) | C39—C38—H38B | 108.5 |
O5—Mo5—O1 | 76.79 (9) | H38A—C38—H38B | 107.5 |
O9—Mo5—O1 | 76.04 (9) | C38—C39—H39A | 109.5 |
O10—Mo5—O1 | 76.52 (8) | C38—C39—H39B | 109.5 |
O19—Mo6—O12 | 103.39 (11) | H39A—C39—H39B | 109.5 |
O19—Mo6—O10 | 104.64 (11) | C38—C39—H39C | 109.5 |
O12—Mo6—O10 | 89.13 (11) | H39A—C39—H39C | 109.5 |
O19—Mo6—O8 | 103.19 (11) | H39B—C39—H39C | 109.5 |
O12—Mo6—O8 | 153.26 (9) | N4—C40—C41 | 114.4 (4) |
O10—Mo6—O8 | 86.98 (11) | N4—C40—H40A | 108.7 |
O19—Mo6—O13 | 101.95 (11) | C41—C40—H40A | 108.7 |
O12—Mo6—O13 | 86.24 (10) | N4—C40—H40B | 108.7 |
O10—Mo6—O13 | 153.37 (10) | C41—C40—H40B | 108.7 |
O8—Mo6—O13 | 85.49 (10) | H40A—C40—H40B | 107.6 |
O19—Mo6—O1 | 178.24 (10) | C40—C41—H41A | 109.5 |
O12—Mo6—O1 | 77.07 (8) | C40—C41—H41B | 109.5 |
O10—Mo6—O1 | 77.04 (8) | H41A—C41—H41B | 109.5 |
O8—Mo6—O1 | 76.27 (8) | C40—C41—H41C | 109.5 |
O13—Mo6—O1 | 76.36 (9) | H41A—C41—H41C | 109.5 |
Mo5—O1—Mo4 | 90.29 (7) | H41B—C41—H41C | 109.5 |
Mo5—O1—Mo6 | 90.19 (7) | C47—C42—C43 | 116.1 (3) |
Mo4—O1—Mo6 | 90.13 (7) | C47—C42—C62 | 121.1 (3) |
Mo5—O1—Mo1 | 90.19 (7) | C43—C42—C62 | 122.8 (3) |
Mo4—O1—Mo1 | 179.52 (12) | C44—C43—C42 | 122.4 (3) |
Mo6—O1—Mo1 | 89.87 (7) | C44—C43—H43 | 118.8 |
Mo5—O1—Mo3 | 90.20 (8) | C42—C43—H43 | 118.8 |
Mo4—O1—Mo3 | 90.05 (7) | C43—C44—C45 | 121.0 (3) |
Mo6—O1—Mo3 | 179.57 (11) | C43—C44—H44 | 119.5 |
Mo1—O1—Mo3 | 89.95 (7) | C45—C44—H44 | 119.5 |
Mo5—O1—Mo2 | 179.66 (11) | N5—C45—C46 | 121.4 (3) |
Mo4—O1—Mo2 | 90.03 (7) | N5—C45—C44 | 121.7 (3) |
Mo6—O1—Mo2 | 89.94 (8) | C46—C45—C44 | 117.0 (3) |
Mo1—O1—Mo2 | 89.49 (7) | C47—C46—C45 | 121.0 (3) |
Mo3—O1—Mo2 | 89.67 (7) | C47—C46—H46 | 119.5 |
Mo1—O2—Mo2 | 116.57 (12) | C45—C46—H46 | 119.5 |
Mo1—O3—Mo3 | 117.07 (11) | C46—C47—C42 | 122.6 (3) |
Mo3—O4—Mo2 | 116.64 (11) | C46—C47—H47 | 118.7 |
Mo5—O5—Mo3 | 117.47 (13) | C42—C47—H47 | 118.7 |
Mo2—O6—Mo4 | 117.40 (11) | N5—C48—C49 | 114.1 (3) |
Mo3—O7—Mo4 | 116.60 (12) | N5—C48—H48A | 108.7 |
Mo4—O8—Mo6 | 116.47 (11) | C49—C48—H48A | 108.7 |
Mo4—O9—Mo5 | 116.86 (12) | N5—C48—H48B | 108.7 |
Mo6—O10—Mo5 | 116.19 (11) | C49—C48—H48B | 108.7 |
Mo5—O11—Mo1 | 117.07 (12) | H48A—C48—H48B | 107.6 |
Mo6—O12—Mo1 | 116.71 (11) | C48—C49—H49A | 109.5 |
Mo2—O13—Mo6 | 116.66 (12) | C48—C49—H49B | 109.5 |
C6—C1—C2 | 115.9 (3) | H49A—C49—H49B | 109.5 |
C6—C1—C31 | 121.1 (3) | C48—C49—H49C | 109.5 |
C2—C1—C31 | 122.9 (3) | H49A—C49—H49C | 109.5 |
C3—C2—C1 | 121.6 (3) | H49B—C49—H49C | 109.5 |
C3—C2—H2 | 119.2 | N5—C50—C51 | 112.3 (3) |
C1—C2—H2 | 119.2 | N5—C50—H50A | 109.1 |
C2—C3—C4 | 121.8 (3) | C51—C50—H50A | 109.1 |
C2—C3—H3 | 119.1 | N5—C50—H50B | 109.1 |
C4—C3—H3 | 119.1 | C51—C50—H50B | 109.1 |
N1—C4—C5 | 121.3 (3) | H50A—C50—H50B | 107.9 |
N1—C4—C3 | 122.5 (3) | C50—C51—H51A | 109.5 |
C5—C4—C3 | 116.3 (3) | C50—C51—H51B | 109.5 |
C6—C5—C4 | 120.8 (3) | H51A—C51—H51B | 109.5 |
C6—C5—H5 | 119.6 | C50—C51—H51C | 109.5 |
C4—C5—H5 | 119.6 | H51A—C51—H51C | 109.5 |
C5—C6—C1 | 123.2 (3) | H51B—C51—H51C | 109.5 |
C5—C6—H6 | 118.4 | C53—C52—C57 | 116.6 (3) |
C1—C6—H6 | 118.4 | C53—C52—C62 | 122.0 (3) |
N1—C7—C8 | 112.5 (3) | C57—C52—C62 | 121.4 (3) |
N1—C7—H7A | 109.1 | C54—C53—C52 | 122.8 (3) |
C8—C7—H7A | 109.1 | C54—C53—H53 | 118.6 |
N1—C7—H7B | 109.1 | C52—C53—H53 | 118.6 |
C8—C7—H7B | 109.1 | C53—C54—C55 | 120.7 (3) |
H7A—C7—H7B | 107.8 | C53—C54—H54 | 119.6 |
C7—C8—H8A | 109.5 | C55—C54—H54 | 119.6 |
C7—C8—H8B | 109.5 | N6—C55—C54 | 121.1 (3) |
H8A—C8—H8B | 109.5 | N6—C55—C56 | 122.1 (3) |
C7—C8—H8C | 109.5 | C54—C55—C56 | 116.8 (3) |
H8A—C8—H8C | 109.5 | C57—C56—C55 | 121.8 (3) |
H8B—C8—H8C | 109.5 | C57—C56—H56 | 119.1 |
N1—C9—C10 | 115.1 (4) | C55—C56—H56 | 119.1 |
N1—C9—H9A | 108.5 | C56—C57—C52 | 121.2 (3) |
C10—C9—H9A | 108.5 | C56—C57—H57 | 119.4 |
N1—C9—H9B | 108.5 | C52—C57—H57 | 119.4 |
C10—C9—H9B | 108.5 | N6—C58—C59 | 111.3 (5) |
H9A—C9—H9B | 107.5 | N6—C58—H58A | 109.4 |
C9—C10—H10A | 109.5 | C59—C58—H58A | 109.4 |
C9—C10—H10B | 109.5 | N6—C58—H58B | 109.4 |
H10A—C10—H10B | 109.5 | C59—C58—H58B | 109.4 |
C9—C10—H10C | 109.5 | H58A—C58—H58B | 108.0 |
H10A—C10—H10C | 109.5 | C58—C59—H59A | 109.5 |
H10B—C10—H10C | 109.5 | C58—C59—H59B | 109.5 |
C16—C11—C12 | 116.0 (3) | H59A—C59—H59B | 109.5 |
C16—C11—C31 | 121.6 (3) | C58—C59—H59C | 109.5 |
C12—C11—C31 | 122.3 (3) | H59A—C59—H59C | 109.5 |
C13—C12—C11 | 122.3 (3) | H59B—C59—H59C | 109.5 |
C13—C12—H12 | 118.8 | N6—C60—C61 | 110.5 (4) |
C11—C12—H12 | 118.8 | N6—C60—H60A | 109.6 |
C12—C13—C14 | 121.3 (3) | C61—C60—H60A | 109.6 |
C12—C13—H13 | 119.4 | N6—C60—H60B | 109.6 |
C14—C13—H13 | 119.4 | C61—C60—H60B | 109.6 |
N2—C14—C15 | 121.7 (3) | H60A—C60—H60B | 108.1 |
N2—C14—C13 | 121.6 (3) | C60—C61—H61A | 109.5 |
C15—C14—C13 | 116.7 (3) | C60—C61—H61B | 109.5 |
C16—C15—C14 | 121.3 (3) | H61A—C61—H61B | 109.5 |
C16—C15—H15 | 119.4 | C60—C61—H61C | 109.5 |
C14—C15—H15 | 119.4 | H61A—C61—H61C | 109.5 |
C15—C16—C11 | 122.3 (3) | H61B—C61—H61C | 109.5 |
C15—C16—H16 | 118.8 | C32—C62—C52 | 120.5 (3) |
C11—C16—H16 | 118.8 | C32—C62—C42 | 121.5 (3) |
C18—C17—N2 | 113.9 (4) | C52—C62—C42 | 118.0 (3) |
C18—C17—H17A | 108.8 | C4—N1—C9 | 121.7 (3) |
N2—C17—H17A | 108.8 | C4—N1—C7 | 120.6 (3) |
C18—C17—H17B | 108.8 | C9—N1—C7 | 117.7 (3) |
N2—C17—H17B | 108.8 | C14—N2—C19 | 121.3 (3) |
H17A—C17—H17B | 107.7 | C14—N2—C17 | 121.5 (3) |
C17—C18—H18A | 109.5 | C19—N2—C17 | 116.8 (3) |
C17—C18—H18B | 109.5 | C24—N3—C27 | 121.7 (3) |
H18A—C18—H18B | 109.5 | C24—N3—C29 | 122.8 (3) |
C17—C18—H18C | 109.5 | C27—N3—C29 | 115.5 (3) |
H18A—C18—H18C | 109.5 | C35—N4—C40 | 122.3 (3) |
H18B—C18—H18C | 109.5 | C35—N4—C38 | 121.8 (3) |
N2—C19—C20 | 112.7 (4) | C40—N4—C38 | 115.6 (3) |
N2—C19—H19A | 109.1 | C45—N5—C50 | 121.3 (3) |
C20—C19—H19A | 109.1 | C45—N5—C48 | 121.6 (3) |
N2—C19—H19B | 109.1 | C50—N5—C48 | 117.1 (3) |
C20—C19—H19B | 109.1 | C55—N6—C58 | 122.0 (3) |
H19A—C19—H19B | 107.8 | C55—N6—C60 | 120.6 (3) |
C19—C20—H20A | 109.5 | C58—N6—C60 | 117.1 (3) |
C19—C20—H20B | 109.5 | | |
| | | |
O11—Mo5—O1—Mo4 | −178.19 (10) | O10—Mo5—O9—Mo4 | 78.07 (14) |
O5—Mo5—O1—Mo4 | 90.22 (10) | O1—Mo5—O9—Mo4 | 0.73 (12) |
O9—Mo5—O1—Mo4 | −0.53 (9) | O19—Mo6—O10—Mo5 | −178.50 (12) |
O10—Mo5—O1—Mo4 | −88.61 (9) | O12—Mo6—O10—Mo5 | −74.89 (13) |
O11—Mo5—O1—Mo6 | −88.06 (9) | O8—Mo6—O10—Mo5 | 78.64 (13) |
O5—Mo5—O1—Mo6 | −179.65 (10) | O13—Mo6—O10—Mo5 | 4.9 (3) |
O9—Mo5—O1—Mo6 | 89.60 (9) | O1—Mo6—O10—Mo5 | 2.04 (11) |
O10—Mo5—O1—Mo6 | 1.52 (8) | O18—Mo5—O10—Mo6 | 178.41 (15) |
O11—Mo5—O1—Mo1 | 1.81 (8) | O11—Mo5—O10—Mo6 | 75.47 (14) |
O5—Mo5—O1—Mo1 | −89.78 (10) | O5—Mo5—O10—Mo6 | −4.6 (3) |
O9—Mo5—O1—Mo1 | 179.47 (10) | O9—Mo5—O10—Mo6 | −78.88 (14) |
O10—Mo5—O1—Mo1 | 91.39 (9) | O1—Mo5—O10—Mo6 | −2.05 (11) |
O11—Mo5—O1—Mo3 | 91.76 (9) | O18—Mo5—O11—Mo1 | 177.49 (14) |
O5—Mo5—O1—Mo3 | 0.17 (9) | O5—Mo5—O11—Mo1 | 74.36 (14) |
O9—Mo5—O1—Mo3 | −90.58 (9) | O9—Mo5—O11—Mo1 | −7.4 (3) |
O10—Mo5—O1—Mo3 | −178.66 (9) | O10—Mo5—O11—Mo1 | −79.35 (13) |
O9—Mo4—O1—Mo5 | 0.54 (9) | O1—Mo5—O11—Mo1 | −2.41 (11) |
O8—Mo4—O1—Mo5 | 91.50 (9) | O14—Mo1—O11—Mo5 | −177.98 (14) |
O6—Mo4—O1—Mo5 | −178.42 (10) | O2—Mo1—O11—Mo5 | 4.7 (3) |
O7—Mo4—O1—Mo5 | −89.68 (9) | O3—Mo1—O11—Mo5 | −74.68 (14) |
O9—Mo4—O1—Mo6 | −89.65 (9) | O12—Mo1—O11—Mo5 | 79.45 (13) |
O8—Mo4—O1—Mo6 | 1.31 (9) | O1—Mo1—O11—Mo5 | 2.41 (11) |
O6—Mo4—O1—Mo6 | 91.39 (9) | O19—Mo6—O12—Mo1 | −178.75 (13) |
O7—Mo4—O1—Mo6 | −179.88 (10) | O10—Mo6—O12—Mo1 | 76.40 (14) |
O9—Mo4—O1—Mo3 | 90.74 (10) | O8—Mo6—O12—Mo1 | −5.1 (3) |
O8—Mo4—O1—Mo3 | −178.30 (10) | O13—Mo6—O12—Mo1 | −77.35 (14) |
O6—Mo4—O1—Mo3 | −88.22 (9) | O1—Mo6—O12—Mo1 | −0.50 (12) |
O7—Mo4—O1—Mo3 | 0.52 (9) | O14—Mo1—O12—Mo6 | −178.22 (15) |
O9—Mo4—O1—Mo2 | −179.58 (10) | O2—Mo1—O12—Mo6 | 78.01 (14) |
O8—Mo4—O1—Mo2 | −88.62 (9) | O3—Mo1—O12—Mo6 | −2.2 (3) |
O6—Mo4—O1—Mo2 | 1.46 (8) | O11—Mo1—O12—Mo6 | −75.73 (14) |
O7—Mo4—O1—Mo2 | 90.19 (9) | O1—Mo1—O12—Mo6 | 0.50 (12) |
O12—Mo6—O1—Mo5 | 90.56 (9) | O15—Mo2—O13—Mo6 | 179.66 (14) |
O10—Mo6—O1—Mo5 | −1.55 (9) | O6—Mo2—O13—Mo6 | 76.33 (14) |
O8—Mo6—O1—Mo5 | −91.58 (9) | O2—Mo2—O13—Mo6 | −76.82 (14) |
O13—Mo6—O1—Mo5 | 179.79 (9) | O4—Mo2—O13—Mo6 | −1.9 (3) |
O12—Mo6—O1—Mo4 | −179.15 (10) | O1—Mo2—O13—Mo6 | 0.15 (11) |
O10—Mo6—O1—Mo4 | 88.74 (9) | O19—Mo6—O13—Mo2 | −179.65 (13) |
O8—Mo6—O1—Mo4 | −1.30 (9) | O12—Mo6—O13—Mo2 | 77.45 (13) |
O13—Mo6—O1—Mo4 | −89.92 (9) | O10—Mo6—O13—Mo2 | −3.1 (3) |
O12—Mo6—O1—Mo1 | 0.37 (9) | O8—Mo6—O13—Mo2 | −77.10 (13) |
O10—Mo6—O1—Mo1 | −91.74 (9) | O1—Mo6—O13—Mo2 | −0.15 (11) |
O8—Mo6—O1—Mo1 | 178.23 (10) | C6—C1—C2—C3 | −4.6 (6) |
O13—Mo6—O1—Mo1 | 89.60 (9) | C31—C1—C2—C3 | 171.8 (4) |
O12—Mo6—O1—Mo2 | −89.12 (9) | C1—C2—C3—C4 | −0.1 (6) |
O10—Mo6—O1—Mo2 | 178.77 (9) | C2—C3—C4—N1 | −173.9 (4) |
O8—Mo6—O1—Mo2 | 88.74 (9) | C2—C3—C4—C5 | 5.1 (6) |
O13—Mo6—O1—Mo2 | 0.11 (8) | N1—C4—C5—C6 | 173.6 (4) |
O2—Mo1—O1—Mo5 | 179.34 (9) | C3—C4—C5—C6 | −5.3 (6) |
O3—Mo1—O1—Mo5 | 88.20 (9) | C4—C5—C6—C1 | 0.6 (6) |
O12—Mo1—O1—Mo5 | −90.56 (9) | C2—C1—C6—C5 | 4.4 (6) |
O11—Mo1—O1—Mo5 | −1.76 (8) | C31—C1—C6—C5 | −172.0 (4) |
O2—Mo1—O1—Mo6 | −90.47 (9) | C16—C11—C12—C13 | 0.8 (5) |
O3—Mo1—O1—Mo6 | 178.39 (10) | C31—C11—C12—C13 | −177.5 (3) |
O12—Mo1—O1—Mo6 | −0.37 (9) | C11—C12—C13—C14 | 1.1 (6) |
O11—Mo1—O1—Mo6 | 88.43 (9) | C12—C13—C14—N2 | 179.1 (4) |
O2—Mo1—O1—Mo3 | 89.14 (9) | C12—C13—C14—C15 | −1.6 (6) |
O3—Mo1—O1—Mo3 | −2.00 (9) | N2—C14—C15—C16 | 179.6 (4) |
O12—Mo1—O1—Mo3 | 179.24 (10) | C13—C14—C15—C16 | 0.3 (6) |
O11—Mo1—O1—Mo3 | −91.96 (9) | C14—C15—C16—C11 | 1.6 (6) |
O2—Mo1—O1—Mo2 | −0.53 (8) | C12—C11—C16—C15 | −2.1 (5) |
O3—Mo1—O1—Mo2 | −91.67 (10) | C31—C11—C16—C15 | 176.2 (3) |
O12—Mo1—O1—Mo2 | 89.57 (9) | C26—C21—C22—C23 | 2.2 (6) |
O11—Mo1—O1—Mo2 | 178.37 (9) | C31—C21—C22—C23 | −176.7 (4) |
O4—Mo3—O1—Mo5 | −178.76 (10) | C21—C22—C23—C24 | 0.4 (6) |
O7—Mo3—O1—Mo5 | 89.77 (9) | C22—C23—C24—N3 | 177.3 (4) |
O3—Mo3—O1—Mo5 | −88.21 (10) | C22—C23—C24—C25 | −2.2 (6) |
O5—Mo3—O1—Mo5 | −0.17 (9) | N3—C24—C25—C26 | −178.1 (4) |
O4—Mo3—O1—Mo4 | 90.95 (9) | C23—C24—C25—C26 | 1.4 (6) |
O7—Mo3—O1—Mo4 | −0.52 (9) | C24—C25—C26—C21 | 1.3 (6) |
O3—Mo3—O1—Mo4 | −178.50 (10) | C22—C21—C26—C25 | −3.0 (5) |
O5—Mo3—O1—Mo4 | −90.46 (10) | C31—C21—C26—C25 | 175.8 (4) |
O4—Mo3—O1—Mo1 | −88.57 (9) | C6—C1—C31—C21 | −157.9 (4) |
O7—Mo3—O1—Mo1 | 179.95 (10) | C2—C1—C31—C21 | 26.0 (6) |
O3—Mo3—O1—Mo1 | 1.97 (9) | C6—C1—C31—C11 | 22.5 (5) |
O5—Mo3—O1—Mo1 | 90.02 (10) | C2—C1—C31—C11 | −153.7 (3) |
O4—Mo3—O1—Mo2 | 0.92 (9) | C22—C21—C31—C1 | −149.2 (4) |
O7—Mo3—O1—Mo2 | −90.55 (9) | C26—C21—C31—C1 | 32.0 (6) |
O3—Mo3—O1—Mo2 | 91.47 (9) | C22—C21—C31—C11 | 30.5 (5) |
O5—Mo3—O1—Mo2 | 179.51 (10) | C26—C21—C31—C11 | −148.3 (4) |
O13—Mo2—O1—Mo4 | 90.02 (9) | C16—C11—C31—C1 | −141.6 (4) |
O6—Mo2—O1—Mo4 | −1.46 (8) | C12—C11—C31—C1 | 36.6 (5) |
O2—Mo2—O1—Mo4 | −179.47 (9) | C16—C11—C31—C21 | 38.7 (5) |
O4—Mo2—O1—Mo4 | −90.95 (9) | C12—C11—C31—C21 | −143.1 (4) |
O13—Mo2—O1—Mo6 | −0.11 (8) | C37—C32—C33—C34 | −0.9 (5) |
O6—Mo2—O1—Mo6 | −91.59 (9) | C62—C32—C33—C34 | 178.5 (3) |
O2—Mo2—O1—Mo6 | 90.40 (9) | C32—C33—C34—C35 | −0.8 (6) |
O4—Mo2—O1—Mo6 | 178.93 (9) | C33—C34—C35—N4 | −179.6 (4) |
O13—Mo2—O1—Mo1 | −89.98 (9) | C33—C34—C35—C36 | 1.1 (6) |
O6—Mo2—O1—Mo1 | 178.54 (10) | N4—C35—C36—C37 | −179.0 (4) |
O2—Mo2—O1—Mo1 | 0.53 (8) | C34—C35—C36—C37 | 0.3 (5) |
O4—Mo2—O1—Mo1 | 89.06 (9) | C35—C36—C37—C32 | −2.0 (6) |
O13—Mo2—O1—Mo3 | −179.93 (9) | C33—C32—C37—C36 | 2.2 (5) |
O6—Mo2—O1—Mo3 | 88.59 (9) | C62—C32—C37—C36 | −177.1 (4) |
O2—Mo2—O1—Mo3 | −89.42 (9) | C47—C42—C43—C44 | 1.7 (6) |
O4—Mo2—O1—Mo3 | −0.90 (8) | C62—C42—C43—C44 | −178.1 (4) |
O14—Mo1—O2—Mo2 | −178.86 (14) | C42—C43—C44—C45 | 0.3 (6) |
O3—Mo1—O2—Mo2 | 77.48 (13) | C43—C44—C45—N5 | 177.6 (4) |
O12—Mo1—O2—Mo2 | −75.93 (13) | C43—C44—C45—C46 | −1.6 (6) |
O11—Mo1—O2—Mo2 | −1.6 (3) | N5—C45—C46—C47 | −178.3 (4) |
O1—Mo1—O2—Mo2 | 0.72 (11) | C44—C45—C46—C47 | 0.9 (6) |
O15—Mo2—O2—Mo1 | 179.38 (13) | C45—C46—C47—C42 | 1.2 (6) |
O13—Mo2—O2—Mo1 | 76.54 (14) | C43—C42—C47—C46 | −2.4 (6) |
O6—Mo2—O2—Mo1 | −5.0 (3) | C62—C42—C47—C46 | 177.4 (4) |
O4—Mo2—O2—Mo1 | −77.70 (13) | C57—C52—C53—C54 | −0.2 (6) |
O1—Mo2—O2—Mo1 | −0.72 (11) | C62—C52—C53—C54 | 179.0 (4) |
O14—Mo1—O3—Mo3 | −178.60 (15) | C52—C53—C54—C55 | 0.7 (6) |
O2—Mo1—O3—Mo3 | −74.58 (14) | C53—C54—C55—N6 | −178.4 (4) |
O12—Mo1—O3—Mo3 | 5.3 (3) | C53—C54—C55—C56 | −0.3 (6) |
O11—Mo1—O3—Mo3 | 78.64 (14) | N6—C55—C56—C57 | 177.5 (4) |
O1—Mo1—O3—Mo3 | 2.69 (12) | C54—C55—C56—C57 | −0.5 (6) |
O16—Mo3—O3—Mo1 | 179.23 (14) | C55—C56—C57—C52 | 1.0 (6) |
O4—Mo3—O3—Mo1 | 74.89 (14) | C53—C52—C57—C56 | −0.6 (5) |
O7—Mo3—O3—Mo1 | −7.0 (3) | C62—C52—C57—C56 | −179.9 (4) |
O5—Mo3—O3—Mo1 | −79.07 (15) | C33—C32—C62—C52 | 22.9 (5) |
O1—Mo3—O3—Mo1 | −2.69 (12) | C37—C32—C62—C52 | −157.8 (4) |
O16—Mo3—O4—Mo2 | 178.50 (14) | C33—C32—C62—C42 | −155.1 (3) |
O7—Mo3—O4—Mo2 | 75.46 (14) | C37—C32—C62—C42 | 24.2 (6) |
O3—Mo3—O4—Mo2 | −77.64 (13) | C53—C52—C62—C32 | −142.8 (4) |
O5—Mo3—O4—Mo2 | −4.2 (3) | C57—C52—C62—C32 | 36.5 (5) |
O1—Mo3—O4—Mo2 | −1.22 (11) | C53—C52—C62—C42 | 35.4 (5) |
O15—Mo2—O4—Mo3 | −178.28 (14) | C57—C52—C62—C42 | −145.4 (3) |
O13—Mo2—O4—Mo3 | 3.3 (3) | C47—C42—C62—C32 | −151.1 (4) |
O6—Mo2—O4—Mo3 | −75.43 (14) | C43—C42—C62—C32 | 28.7 (5) |
O2—Mo2—O4—Mo3 | 78.67 (14) | C47—C42—C62—C52 | 30.8 (5) |
O1—Mo2—O4—Mo3 | 1.23 (11) | C43—C42—C62—C52 | −149.4 (4) |
O18—Mo5—O5—Mo3 | 179.31 (16) | C5—C4—N1—C9 | −5.8 (6) |
O11—Mo5—O5—Mo3 | −77.30 (15) | C3—C4—N1—C9 | 173.1 (4) |
O9—Mo5—O5—Mo3 | 76.00 (15) | C5—C4—N1—C7 | 175.8 (4) |
O10—Mo5—O5—Mo3 | 2.3 (3) | C3—C4—N1—C7 | −5.3 (6) |
O1—Mo5—O5—Mo3 | −0.23 (13) | C10—C9—N1—C4 | 90.7 (5) |
O16—Mo3—O5—Mo5 | −179.45 (15) | C10—C9—N1—C7 | −90.8 (5) |
O4—Mo3—O5—Mo5 | 3.2 (3) | C8—C7—N1—C4 | −76.8 (5) |
O7—Mo3—O5—Mo5 | −76.87 (15) | C8—C7—N1—C9 | 104.7 (4) |
O3—Mo3—O5—Mo5 | 77.32 (15) | C15—C14—N2—C19 | 1.0 (6) |
O1—Mo3—O5—Mo5 | 0.23 (13) | C13—C14—N2—C19 | −179.7 (4) |
O15—Mo2—O6—Mo4 | −178.11 (13) | C15—C14—N2—C17 | 173.6 (4) |
O13—Mo2—O6—Mo4 | −75.08 (14) | C13—C14—N2—C17 | −7.1 (6) |
O2—Mo2—O6—Mo4 | 6.2 (3) | C20—C19—N2—C14 | 83.3 (5) |
O4—Mo2—O6—Mo4 | 78.79 (13) | C20—C19—N2—C17 | −89.7 (5) |
O1—Mo2—O6—Mo4 | 1.98 (11) | C18—C17—N2—C14 | 89.1 (5) |
O17—Mo4—O6—Mo2 | 177.58 (14) | C18—C17—N2—C19 | −97.9 (5) |
O9—Mo4—O6—Mo2 | −4.2 (3) | C25—C24—N3—C27 | −176.1 (4) |
O8—Mo4—O6—Mo2 | 75.44 (13) | C23—C24—N3—C27 | 4.4 (6) |
O7—Mo4—O6—Mo2 | −79.29 (14) | C25—C24—N3—C29 | 7.1 (6) |
O1—Mo4—O6—Mo2 | −1.99 (11) | C23—C24—N3—C29 | −172.4 (4) |
O16—Mo3—O7—Mo4 | 178.79 (14) | C28—C27—N3—C24 | −88.2 (5) |
O4—Mo3—O7—Mo4 | −76.66 (14) | C28—C27—N3—C29 | 88.8 (5) |
O3—Mo3—O7—Mo4 | 5.0 (3) | C30—C29—N3—C24 | −90.5 (5) |
O5—Mo3—O7—Mo4 | 76.63 (14) | C30—C29—N3—C27 | 92.5 (5) |
O1—Mo3—O7—Mo4 | 0.70 (12) | C34—C35—N4—C40 | 176.0 (4) |
O17—Mo4—O7—Mo3 | 178.82 (15) | C36—C35—N4—C40 | −4.7 (6) |
O9—Mo4—O7—Mo3 | −77.80 (15) | C34—C35—N4—C38 | 1.9 (6) |
O8—Mo4—O7—Mo3 | 1.9 (3) | C36—C35—N4—C38 | −178.9 (4) |
O6—Mo4—O7—Mo3 | 76.29 (14) | C41—C40—N4—C35 | −83.9 (5) |
O1—Mo4—O7—Mo3 | −0.70 (12) | C41—C40—N4—C38 | 90.6 (5) |
O17—Mo4—O8—Mo6 | 178.72 (15) | C39—C38—N4—C35 | −79.1 (5) |
O9—Mo4—O8—Mo6 | 75.17 (14) | C39—C38—N4—C40 | 106.4 (4) |
O6—Mo4—O8—Mo6 | −78.43 (14) | C46—C45—N5—C50 | −2.9 (6) |
O7—Mo4—O8—Mo6 | −4.4 (3) | C44—C45—N5—C50 | 177.9 (4) |
O1—Mo4—O8—Mo6 | −1.75 (11) | C46—C45—N5—C48 | 178.8 (4) |
O19—Mo6—O8—Mo4 | −179.98 (13) | C44—C45—N5—C48 | −0.4 (6) |
O12—Mo6—O8—Mo4 | 6.4 (3) | C51—C50—N5—C45 | 81.6 (5) |
O10—Mo6—O8—Mo4 | −75.64 (14) | C51—C50—N5—C48 | −100.1 (4) |
O13—Mo6—O8—Mo4 | 78.79 (14) | C49—C48—N5—C45 | 85.6 (5) |
O1—Mo6—O8—Mo4 | 1.75 (11) | C49—C48—N5—C50 | −92.7 (5) |
O17—Mo4—O9—Mo5 | 179.70 (14) | C54—C55—N6—C58 | 2.9 (7) |
O8—Mo4—O9—Mo5 | −77.93 (14) | C56—C55—N6—C58 | −175.1 (4) |
O6—Mo4—O9—Mo5 | 1.5 (3) | C54—C55—N6—C60 | 176.6 (4) |
O7—Mo4—O9—Mo5 | 76.22 (14) | C56—C55—N6—C60 | −1.4 (6) |
O1—Mo4—O9—Mo5 | −0.72 (12) | C59—C58—N6—C55 | −88.0 (6) |
O18—Mo5—O9—Mo4 | −179.16 (14) | C59—C58—N6—C60 | 98.1 (6) |
O11—Mo5—O9—Mo4 | 5.8 (3) | C61—C60—N6—C55 | −83.2 (5) |
O5—Mo5—O9—Mo4 | −76.26 (15) | C61—C60—N6—C58 | 90.9 (5) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C6—H6···O19i | 0.93 | 2.53 | 3.256 (5) | 135 |
C7—H7A···O6ii | 0.97 | 2.45 | 3.035 (5) | 118 |
C17—H17B···O8i | 0.97 | 2.47 | 3.418 (5) | 166 |
C27—H27A···O15 | 0.97 | 2.50 | 3.346 (5) | 146 |
C37—H37···O16iii | 0.93 | 2.53 | 3.356 (5) | 149 |
C38—H38A···O11iv | 0.97 | 2.42 | 3.260 (5) | 145 |
C58—H58A···O18v | 0.97 | 2.53 | 3.336 (6) | 141 |
Symmetry codes: (i) x−1, y−1, z; (ii) x, y−1, z; (iii) −x+1, −y+1, −z+1; (iv) −x+2, −y+1, −z+1; (v) −x+2, −y+2, −z+1. |