Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520620015905/um5046sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620015905/um50462sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620015905/um50463sup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620015905/um50464sup4.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520620015905/um5046sup5.pdf |
CCDC references: 2005352; 2005353; 2005354
Data collection: CrystalClear (Rigaku, 2005) for (2), (3); MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991) for (4). Cell refinement: CrystalClear (Rigaku, 2005) for (2), (3); MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1991) for (4). Data reduction: CrystalClear (Rigaku, 2005) for (2), (3); TEXSAN (Molecular Structure Corporation, 1999) for (4). For all structures, program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
(NH4)[Co(C10H8N2)3][Mo8O26]·4H2O | F(000) = 3472 |
Mr = 1801.11 | Dx = 2.476 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71069 Å |
a = 19.270 (3) Å | Cell parameters from 8270 reflections |
b = 10.993 (2) Å | θ = 1.8–25.2° |
c = 23.917 (3) Å | µ = 2.44 mm−1 |
β = 107.517 (11)° | T = 298 K |
V = 4831.5 (13) Å3 | Plate, light yellow |
Z = 4 | 0.33 × 0.31 × 0.09 mm |
Rigaku AFC-7S/Mercury (2x2 bin mode) diffractometer | Rint = 0.070 |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005) | θmax = 25.0°, θmin = 1.8° |
Tmin = 0.484, Tmax = 0.715 | h = 0→20 |
8653 measured reflections | k = 0→13 |
8270 independent reflections | l = −28→27 |
6849 reflections with I > 2σ(I) |
Refinement on F2 | Hydrogen site location: mixed |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.028 | w = 1/[σ2(Fo2) + (0.0312P)2 + 6.2337P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.070 | (Δ/σ)max = 0.002 |
S = 1.05 | Δρmax = 0.79 e Å−3 |
8270 reflections | Δρmin = −0.59 e Å−3 |
724 parameters | Extinction correction: SHELXL2013 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
279 restraints | Extinction coefficient: 0.00080 (3) |
Primary atom site location: structure-invariant direct methods |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Co1 | 0.74851 (3) | 0.01392 (6) | 0.24076 (3) | 0.03090 (15) | |
N11 | 0.7073 (2) | −0.1221 (3) | 0.27064 (16) | 0.0344 (9) | |
N21 | 0.8165 (2) | −0.1073 (3) | 0.22986 (15) | 0.0347 (9) | |
C11 | 0.6531 (3) | −0.1176 (5) | 0.2951 (2) | 0.0449 (12) | |
H11 | 0.6324 | −0.0428 | 0.2988 | 0.054* | |
C21 | 0.6275 (3) | −0.2207 (6) | 0.3148 (3) | 0.0572 (15) | |
H21 | 0.5907 | −0.2158 | 0.3325 | 0.069* | |
C31 | 0.6574 (3) | −0.3315 (6) | 0.3078 (2) | 0.0601 (15) | |
H31 | 0.6397 | −0.4025 | 0.3196 | 0.072* | |
C41 | 0.7135 (3) | −0.3369 (5) | 0.2834 (2) | 0.0486 (13) | |
H41 | 0.7341 | −0.4112 | 0.2785 | 0.058* | |
C51 | 0.7387 (3) | −0.2303 (4) | 0.26629 (18) | 0.0372 (10) | |
C61 | 0.7998 (3) | −0.2228 (4) | 0.24177 (18) | 0.0384 (11) | |
C71 | 0.8396 (3) | −0.3201 (5) | 0.2320 (2) | 0.0502 (13) | |
H71 | 0.8275 | −0.3989 | 0.2397 | 0.060* | |
C81 | 0.8973 (3) | −0.2999 (6) | 0.2107 (2) | 0.0569 (14) | |
H81 | 0.9245 | −0.3651 | 0.2040 | 0.068* | |
C91 | 0.9149 (3) | −0.1819 (5) | 0.1992 (2) | 0.0528 (14) | |
H91 | 0.9541 | −0.1665 | 0.1851 | 0.063* | |
C101 | 0.8727 (3) | −0.0883 (5) | 0.2092 (2) | 0.0446 (12) | |
H101 | 0.8838 | −0.0090 | 0.2013 | 0.053* | |
N31 | 0.8023 (2) | 0.0511 (3) | 0.32113 (15) | 0.0312 (8) | |
N41 | 0.6807 (2) | 0.1327 (3) | 0.25345 (17) | 0.0360 (9) | |
C111 | 0.8627 (3) | −0.0035 (5) | 0.3540 (2) | 0.0434 (12) | |
H111 | 0.8859 | −0.0593 | 0.3364 | 0.052* | |
C121 | 0.8921 (3) | 0.0202 (5) | 0.4132 (2) | 0.0491 (13) | |
H121 | 0.9342 | −0.0192 | 0.4350 | 0.059* | |
C131 | 0.8582 (3) | 0.1026 (5) | 0.4394 (2) | 0.0467 (12) | |
H131 | 0.8769 | 0.1193 | 0.4793 | 0.056* | |
C141 | 0.7964 (3) | 0.1600 (4) | 0.4059 (2) | 0.0407 (11) | |
H141 | 0.7729 | 0.2165 | 0.4229 | 0.049* | |
C151 | 0.7691 (2) | 0.1336 (4) | 0.3468 (2) | 0.0322 (10) | |
C161 | 0.7031 (3) | 0.1864 (4) | 0.3072 (2) | 0.0358 (10) | |
C171 | 0.6650 (3) | 0.2822 (5) | 0.3211 (3) | 0.0496 (13) | |
H171 | 0.6813 | 0.3188 | 0.3578 | 0.059* | |
C181 | 0.6026 (3) | 0.3229 (5) | 0.2802 (3) | 0.0542 (14) | |
H181 | 0.5763 | 0.3874 | 0.2888 | 0.065* | |
C191 | 0.5799 (3) | 0.2674 (5) | 0.2270 (3) | 0.0515 (13) | |
H191 | 0.5376 | 0.2932 | 0.1991 | 0.062* | |
C201 | 0.6198 (3) | 0.1728 (5) | 0.2144 (2) | 0.0465 (12) | |
H201 | 0.6038 | 0.1359 | 0.1778 | 0.056* | |
N51 | 0.7890 (2) | 0.1442 (3) | 0.20660 (15) | 0.0313 (8) | |
N61 | 0.6910 (2) | −0.0150 (3) | 0.16047 (16) | 0.0360 (9) | |
C211 | 0.8391 (3) | 0.2260 (4) | 0.2345 (2) | 0.0399 (11) | |
H211 | 0.8596 | 0.2189 | 0.2749 | 0.048* | |
C221 | 0.8614 (3) | 0.3198 (4) | 0.2060 (2) | 0.0411 (11) | |
H221 | 0.8967 | 0.3743 | 0.2267 | 0.049* | |
C231 | 0.8306 (3) | 0.3318 (5) | 0.1465 (2) | 0.0430 (12) | |
H231 | 0.8442 | 0.3955 | 0.1264 | 0.052* | |
C241 | 0.7793 (3) | 0.2480 (4) | 0.1168 (2) | 0.0374 (11) | |
H241 | 0.7583 | 0.2544 | 0.0764 | 0.045* | |
C251 | 0.7595 (3) | 0.1557 (4) | 0.14722 (19) | 0.0315 (10) | |
C261 | 0.7045 (2) | 0.0633 (4) | 0.12145 (19) | 0.0314 (10) | |
C271 | 0.6661 (3) | 0.0571 (5) | 0.0625 (2) | 0.0429 (12) | |
H271 | 0.6757 | 0.1114 | 0.0359 | 0.051* | |
C281 | 0.6129 (3) | −0.0321 (5) | 0.0438 (2) | 0.0471 (13) | |
H281 | 0.5862 | −0.0378 | 0.0044 | 0.057* | |
C291 | 0.6002 (3) | −0.1108 (5) | 0.0832 (2) | 0.0503 (14) | |
H291 | 0.5647 | −0.1706 | 0.0709 | 0.060* | |
C301 | 0.6396 (3) | −0.1022 (5) | 0.1414 (2) | 0.0477 (13) | |
H301 | 0.6308 | −0.1570 | 0.1682 | 0.057* | |
Mo11 | 1.00264 (2) | −0.31281 (4) | 0.37675 (2) | 0.03569 (11) | |
Mo21 | 1.11043 (2) | −0.47839 (4) | 0.61095 (2) | 0.03785 (11) | |
Mo31 | 1.13414 (2) | −0.44775 (4) | 0.47548 (2) | 0.03163 (10) | |
Mo41 | 1.01947 (2) | −0.65353 (3) | 0.48606 (2) | 0.02919 (10) | |
O11 | 1.0222 (2) | −0.4000 (3) | 0.32503 (15) | 0.0502 (9) | |
O21 | 0.99318 (19) | −0.1690 (3) | 0.34815 (15) | 0.0475 (9) | |
O31 | 1.09829 (17) | −0.3054 (3) | 0.43315 (14) | 0.0376 (8) | |
O41 | 1.09642 (18) | −0.6394 (3) | 0.63519 (13) | 0.0415 (8) | |
O51 | 1.2024 (2) | −0.4688 (4) | 0.63128 (16) | 0.0594 (11) | |
O61 | 1.08534 (16) | −0.3613 (3) | 0.54446 (13) | 0.0324 (7) | |
O71 | 1.0848 (2) | −0.3924 (4) | 0.66014 (15) | 0.0593 (11) | |
O81 | 1.21808 (18) | −0.4023 (3) | 0.51724 (15) | 0.0435 (8) | |
O91 | 1.11385 (16) | −0.5815 (3) | 0.52435 (13) | 0.0332 (7) | |
O101 | 1.15039 (19) | −0.5386 (3) | 0.42296 (15) | 0.0435 (8) | |
O111 | 1.0384 (2) | −0.7337 (3) | 0.43207 (15) | 0.0454 (9) | |
O121 | 1.00795 (16) | −0.4767 (3) | 0.44529 (12) | 0.0286 (7) | |
O131 | 1.02082 (17) | −0.7607 (3) | 0.53994 (14) | 0.0366 (7) | |
Mo12 | 0.34625 (2) | 0.48897 (4) | −0.12965 (2) | 0.03419 (11) | |
Mo22 | 0.50075 (2) | 0.39679 (4) | −0.14515 (2) | 0.03434 (11) | |
Mo32 | 0.63677 (2) | 0.42880 (4) | −0.02408 (2) | 0.03372 (11) | |
Mo42 | 0.50852 (2) | 0.36849 (4) | 0.04103 (2) | 0.03179 (10) | |
O12 | 0.30665 (19) | 0.5812 (3) | −0.18704 (14) | 0.0481 (9) | |
O22 | 0.2767 (2) | 0.4069 (4) | −0.11802 (17) | 0.0615 (11) | |
O32 | 0.39721 (18) | 0.3672 (3) | −0.15271 (16) | 0.0448 (9) | |
O42 | 0.37498 (17) | 0.5763 (3) | −0.05689 (13) | 0.0380 (8) | |
O52 | 0.46137 (17) | 0.5620 (3) | −0.11706 (13) | 0.0338 (7) | |
O62 | 0.4967 (2) | 0.4325 (3) | −0.21466 (15) | 0.0509 (9) | |
O72 | 0.5207 (2) | 0.2453 (3) | −0.13682 (16) | 0.0469 (9) | |
O82 | 0.6569 (2) | 0.2796 (3) | −0.02701 (14) | 0.0476 (9) | |
O92 | 0.59502 (17) | 0.4605 (3) | −0.10528 (13) | 0.0352 (7) | |
O102 | 0.71866 (19) | 0.4991 (4) | −0.00642 (16) | 0.0531 (10) | |
O112 | 0.5264 (2) | 0.2183 (3) | 0.05296 (15) | 0.0478 (9) | |
O122 | 0.51919 (17) | 0.4047 (3) | −0.03279 (13) | 0.0335 (7) | |
O132 | 0.58586 (18) | 0.6229 (3) | −0.02349 (14) | 0.0399 (8) | |
N1A | 0.1998 (3) | 0.2935 (5) | −0.0471 (3) | 0.0827 (18) | |
H1AA | 0.2311 | 0.3325 | −0.0703 | 0.124* | |
H1AB | 0.1611 | 0.3545 | −0.0431 | 0.124* | |
H1AC | 0.1746 | 0.2169 | −0.0686 | 0.124* | |
H1AD | 0.2326 | 0.2697 | −0.0059 | 0.124* | |
O1 | 0.6242 (4) | 0.0357 (6) | −0.0882 (3) | 0.072 (3) | 0.695 (11) |
H1A | 0.5814 | 0.0250 | −0.0860 | 0.108* | 0.695 (11) |
H1B | 0.6434 | 0.0860 | −0.0610 | 0.108* | 0.695 (11) |
O3 | 0.2065 (4) | 0.2988 (7) | 0.0810 (3) | 0.133 (2) | |
H3A | 0.2362 | 0.2492 | 0.0733 | 0.199* | |
H3B | 0.1700 | 0.2992 | 0.0505 | 0.199* | |
O2 | 0.3196 (5) | 0.1983 (8) | 0.0437 (3) | 0.076 (3) | 0.71 (2) |
H2A | 0.3445 | 0.2311 | 0.0239 | 0.114* | 0.71 (2) |
H2B | 0.3494 | 0.1512 | 0.0673 | 0.114* | 0.71 (2) |
O1A | 0.5506 (11) | −0.0212 (16) | −0.1113 (7) | 0.078 (6) | 0.305 (11) |
H1AE | 0.5584 | −0.0746 | −0.0844 | 0.118* | 0.305 (11) |
H1AF | 0.5212 | −0.0493 | −0.1426 | 0.118* | 0.305 (11) |
O2A | 0.3008 (14) | 0.116 (3) | 0.0589 (12) | 0.127 (10) | 0.29 (2) |
H2AA | 0.3071 | 0.1441 | 0.0277 | 0.191* | 0.29 (2) |
H2AB | 0.3366 | 0.0684 | 0.0726 | 0.191* | 0.29 (2) |
O4 | 0.0744 (4) | 0.4662 (8) | −0.0929 (5) | 0.142 (3) | |
H4A | 0.0700 | 0.4922 | −0.0607 | 0.213* | |
H4B | 0.0312 | 0.4510 | −0.1138 | 0.213* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0366 (4) | 0.0278 (3) | 0.0263 (3) | −0.0008 (3) | 0.0065 (3) | 0.0024 (2) |
N11 | 0.038 (2) | 0.034 (2) | 0.0268 (19) | −0.0046 (16) | 0.0034 (16) | 0.0040 (16) |
N21 | 0.046 (2) | 0.031 (2) | 0.0244 (19) | 0.0014 (17) | 0.0068 (17) | 0.0016 (15) |
C11 | 0.039 (3) | 0.048 (3) | 0.045 (3) | −0.005 (2) | 0.010 (2) | 0.010 (2) |
C21 | 0.052 (3) | 0.062 (3) | 0.058 (3) | −0.014 (3) | 0.016 (3) | 0.015 (3) |
C31 | 0.068 (4) | 0.051 (3) | 0.051 (3) | −0.021 (3) | 0.004 (3) | 0.011 (3) |
C41 | 0.068 (3) | 0.037 (3) | 0.031 (3) | −0.009 (2) | 0.001 (2) | 0.006 (2) |
C51 | 0.052 (3) | 0.032 (2) | 0.019 (2) | −0.0025 (19) | −0.0037 (18) | 0.0028 (17) |
C61 | 0.053 (3) | 0.035 (2) | 0.020 (2) | 0.001 (2) | 0.0004 (19) | −0.0020 (18) |
C71 | 0.071 (3) | 0.038 (3) | 0.033 (3) | 0.012 (2) | 0.001 (2) | −0.001 (2) |
C81 | 0.071 (4) | 0.057 (3) | 0.038 (3) | 0.023 (3) | 0.009 (3) | −0.002 (2) |
C91 | 0.057 (3) | 0.063 (3) | 0.039 (3) | 0.014 (3) | 0.015 (2) | −0.001 (2) |
C101 | 0.054 (3) | 0.045 (3) | 0.036 (3) | 0.005 (2) | 0.016 (2) | 0.003 (2) |
N31 | 0.036 (2) | 0.0280 (19) | 0.0275 (18) | −0.0005 (16) | 0.0071 (15) | −0.0002 (15) |
N41 | 0.034 (2) | 0.033 (2) | 0.041 (2) | 0.0025 (17) | 0.0116 (16) | 0.0104 (16) |
C111 | 0.046 (3) | 0.043 (3) | 0.036 (2) | 0.011 (2) | 0.005 (2) | −0.001 (2) |
C121 | 0.059 (3) | 0.042 (3) | 0.035 (2) | 0.002 (2) | −0.003 (2) | −0.001 (2) |
C131 | 0.056 (3) | 0.044 (3) | 0.034 (2) | −0.009 (2) | 0.004 (2) | −0.003 (2) |
C141 | 0.052 (3) | 0.033 (3) | 0.038 (2) | −0.007 (2) | 0.016 (2) | −0.007 (2) |
C151 | 0.034 (2) | 0.029 (2) | 0.036 (2) | −0.0030 (18) | 0.0134 (18) | −0.0004 (18) |
C161 | 0.036 (2) | 0.030 (2) | 0.042 (2) | −0.0035 (19) | 0.0133 (19) | 0.0035 (19) |
C171 | 0.050 (3) | 0.038 (3) | 0.064 (3) | 0.003 (2) | 0.022 (2) | 0.000 (2) |
C181 | 0.049 (3) | 0.040 (3) | 0.080 (4) | 0.011 (2) | 0.030 (3) | 0.019 (3) |
C191 | 0.040 (3) | 0.051 (3) | 0.066 (3) | 0.010 (2) | 0.019 (2) | 0.027 (3) |
C201 | 0.040 (3) | 0.052 (3) | 0.044 (3) | 0.004 (2) | 0.008 (2) | 0.014 (2) |
N51 | 0.038 (2) | 0.0272 (19) | 0.0278 (18) | 0.0005 (16) | 0.0093 (15) | 0.0008 (15) |
N61 | 0.042 (2) | 0.032 (2) | 0.0303 (19) | −0.0009 (17) | 0.0047 (17) | 0.0027 (16) |
C211 | 0.045 (3) | 0.038 (3) | 0.036 (2) | −0.005 (2) | 0.012 (2) | −0.001 (2) |
C221 | 0.041 (3) | 0.031 (2) | 0.054 (3) | −0.006 (2) | 0.018 (2) | −0.003 (2) |
C231 | 0.049 (3) | 0.031 (2) | 0.054 (3) | 0.001 (2) | 0.024 (2) | 0.003 (2) |
C241 | 0.047 (3) | 0.030 (2) | 0.040 (2) | 0.007 (2) | 0.020 (2) | 0.0064 (19) |
C251 | 0.037 (2) | 0.028 (2) | 0.031 (2) | 0.0060 (18) | 0.0122 (18) | 0.0012 (17) |
C261 | 0.036 (2) | 0.031 (2) | 0.028 (2) | 0.0051 (18) | 0.0102 (18) | 0.0010 (17) |
C271 | 0.050 (3) | 0.043 (3) | 0.033 (2) | 0.001 (2) | 0.010 (2) | 0.004 (2) |
C281 | 0.055 (3) | 0.052 (3) | 0.028 (2) | −0.007 (2) | 0.002 (2) | −0.003 (2) |
C291 | 0.064 (4) | 0.040 (3) | 0.038 (3) | −0.013 (3) | 0.002 (2) | −0.005 (2) |
C301 | 0.066 (3) | 0.036 (3) | 0.035 (2) | −0.017 (2) | 0.005 (2) | 0.002 (2) |
Mo11 | 0.0390 (2) | 0.0348 (2) | 0.0333 (2) | 0.00422 (18) | 0.01103 (18) | 0.00643 (17) |
Mo21 | 0.0406 (3) | 0.0397 (2) | 0.0266 (2) | −0.00563 (19) | 0.00003 (17) | 0.00111 (18) |
Mo31 | 0.0312 (2) | 0.0303 (2) | 0.0340 (2) | 0.00100 (17) | 0.01072 (17) | 0.00174 (17) |
Mo41 | 0.0339 (2) | 0.0226 (2) | 0.0308 (2) | 0.00112 (16) | 0.00932 (16) | −0.00204 (16) |
O11 | 0.058 (2) | 0.054 (2) | 0.042 (2) | 0.0107 (19) | 0.0197 (18) | 0.0022 (17) |
O21 | 0.051 (2) | 0.045 (2) | 0.048 (2) | 0.0083 (17) | 0.0175 (17) | 0.0137 (17) |
O31 | 0.0380 (19) | 0.0343 (18) | 0.0431 (19) | 0.0013 (15) | 0.0161 (15) | 0.0079 (15) |
O41 | 0.042 (2) | 0.046 (2) | 0.0319 (17) | 0.0045 (16) | 0.0040 (15) | 0.0112 (15) |
O51 | 0.049 (2) | 0.065 (3) | 0.051 (2) | −0.014 (2) | −0.0055 (18) | 0.018 (2) |
O61 | 0.0350 (18) | 0.0267 (16) | 0.0323 (17) | −0.0038 (13) | 0.0053 (14) | −0.0030 (13) |
O71 | 0.082 (3) | 0.057 (2) | 0.0328 (19) | −0.009 (2) | 0.0088 (19) | −0.0115 (18) |
O81 | 0.0353 (19) | 0.046 (2) | 0.047 (2) | −0.0066 (16) | 0.0099 (16) | 0.0012 (17) |
O91 | 0.0323 (18) | 0.0295 (17) | 0.0350 (17) | 0.0030 (13) | 0.0059 (14) | 0.0041 (14) |
O101 | 0.047 (2) | 0.044 (2) | 0.043 (2) | 0.0049 (16) | 0.0180 (16) | −0.0002 (16) |
O111 | 0.058 (2) | 0.0341 (19) | 0.049 (2) | −0.0018 (17) | 0.0240 (18) | −0.0105 (16) |
O121 | 0.0335 (17) | 0.0253 (16) | 0.0266 (15) | −0.0006 (13) | 0.0084 (13) | −0.0013 (12) |
O131 | 0.0408 (19) | 0.0278 (17) | 0.0424 (18) | 0.0033 (14) | 0.0145 (15) | 0.0032 (14) |
Mo12 | 0.0346 (2) | 0.0379 (2) | 0.0276 (2) | −0.00091 (18) | 0.00571 (17) | −0.00219 (17) |
Mo22 | 0.0394 (2) | 0.0294 (2) | 0.0339 (2) | 0.00375 (18) | 0.01050 (18) | −0.00261 (17) |
Mo32 | 0.0334 (2) | 0.0371 (2) | 0.0301 (2) | 0.00698 (18) | 0.00872 (17) | −0.00198 (17) |
Mo42 | 0.0344 (2) | 0.0275 (2) | 0.0316 (2) | 0.00267 (17) | 0.00729 (17) | −0.00409 (16) |
O12 | 0.046 (2) | 0.060 (2) | 0.0340 (19) | 0.0102 (18) | 0.0044 (16) | 0.0044 (17) |
O22 | 0.059 (3) | 0.081 (3) | 0.048 (2) | −0.024 (2) | 0.0202 (19) | −0.016 (2) |
O32 | 0.040 (2) | 0.0340 (19) | 0.058 (2) | −0.0033 (15) | 0.0100 (17) | −0.0079 (16) |
O42 | 0.0338 (18) | 0.047 (2) | 0.0319 (17) | −0.0002 (15) | 0.0079 (14) | −0.0056 (15) |
O52 | 0.0374 (18) | 0.0326 (17) | 0.0306 (16) | 0.0060 (14) | 0.0088 (14) | 0.0010 (14) |
O62 | 0.062 (2) | 0.053 (2) | 0.0354 (19) | 0.0068 (19) | 0.0108 (17) | −0.0020 (17) |
O72 | 0.055 (2) | 0.0296 (18) | 0.058 (2) | 0.0052 (16) | 0.0198 (18) | −0.0044 (16) |
O82 | 0.059 (2) | 0.046 (2) | 0.0376 (19) | 0.0190 (18) | 0.0133 (17) | 0.0039 (16) |
O92 | 0.0392 (19) | 0.0346 (18) | 0.0343 (17) | 0.0042 (15) | 0.0148 (14) | 0.0028 (14) |
O102 | 0.040 (2) | 0.069 (3) | 0.051 (2) | 0.0003 (19) | 0.0138 (17) | −0.0066 (19) |
O112 | 0.057 (2) | 0.0333 (19) | 0.053 (2) | 0.0067 (17) | 0.0168 (18) | −0.0005 (16) |
O122 | 0.0342 (18) | 0.0310 (17) | 0.0308 (16) | 0.0021 (14) | 0.0031 (14) | −0.0015 (13) |
O132 | 0.046 (2) | 0.0316 (18) | 0.0423 (19) | −0.0017 (15) | 0.0140 (16) | −0.0077 (15) |
N1A | 0.088 (4) | 0.077 (4) | 0.088 (4) | −0.039 (3) | 0.033 (3) | −0.006 (3) |
O1 | 0.116 (7) | 0.050 (4) | 0.049 (4) | −0.011 (4) | 0.022 (4) | 0.002 (3) |
O3 | 0.121 (6) | 0.127 (6) | 0.131 (6) | −0.010 (5) | 0.009 (4) | 0.004 (5) |
O2 | 0.093 (6) | 0.057 (5) | 0.086 (6) | −0.001 (4) | 0.042 (4) | 0.008 (4) |
O1A | 0.100 (15) | 0.081 (12) | 0.057 (10) | −0.002 (10) | 0.028 (10) | 0.013 (9) |
O2A | 0.128 (18) | 0.14 (2) | 0.115 (17) | −0.067 (16) | 0.044 (14) | −0.038 (17) |
O4 | 0.123 (5) | 0.106 (5) | 0.212 (7) | 0.001 (4) | 0.073 (5) | 0.037 (5) |
Co1—N11 | 1.928 (4) | Mo11—O31 | 1.931 (3) |
Co1—N21 | 1.941 (4) | Mo11—O41i | 1.917 (3) |
Co1—N31 | 1.933 (4) | Mo11—O121 | 2.417 (3) |
Co1—N41 | 1.934 (4) | Mo11—O131i | 2.317 (3) |
Co1—N51 | 1.926 (4) | Mo21—Mo41i | 3.2026 (7) |
Co1—N61 | 1.933 (4) | Mo21—O41 | 1.907 (3) |
N11—C11 | 1.342 (6) | Mo21—O51 | 1.694 (4) |
N11—C51 | 1.353 (6) | Mo21—O61 | 1.989 (3) |
N21—C61 | 1.361 (6) | Mo21—O71 | 1.695 (4) |
N21—C101 | 1.336 (6) | Mo21—O91 | 2.380 (3) |
C11—H11 | 0.9300 | Mo21—O121i | 2.326 (3) |
C11—C21 | 1.375 (7) | Mo31—O31 | 1.879 (3) |
C21—H21 | 0.9300 | Mo31—O61 | 2.333 (3) |
C21—C31 | 1.379 (9) | Mo31—O81 | 1.700 (3) |
C31—H31 | 0.9300 | Mo31—O91 | 1.989 (3) |
C31—C41 | 1.376 (8) | Mo31—O101 | 1.706 (3) |
C41—H41 | 0.9300 | Mo31—O121 | 2.340 (3) |
C41—C51 | 1.377 (7) | Mo41—Mo21i | 3.2025 (7) |
C51—C61 | 1.467 (7) | Mo41—O61i | 1.937 (3) |
C61—C71 | 1.377 (7) | Mo41—O91 | 1.942 (3) |
C71—H71 | 0.9300 | Mo41—O111 | 1.691 (3) |
C71—C81 | 1.373 (8) | Mo41—O121 | 2.157 (3) |
C81—H81 | 0.9300 | Mo41—O121i | 2.355 (3) |
C81—C91 | 1.390 (8) | Mo41—O131 | 1.740 (3) |
C91—H91 | 0.9300 | O41—Mo11i | 1.916 (3) |
C91—C101 | 1.375 (7) | O61—Mo41i | 1.937 (3) |
C101—H101 | 0.9300 | O121—Mo21i | 2.326 (3) |
N31—C111 | 1.336 (6) | O121—Mo41i | 2.355 (3) |
N31—C151 | 1.358 (6) | O131—Mo11i | 2.317 (3) |
N41—C161 | 1.362 (6) | Mo12—O12 | 1.692 (3) |
N41—C201 | 1.336 (6) | Mo12—O22 | 1.707 (4) |
C111—H111 | 0.9300 | Mo12—O32 | 1.840 (3) |
C111—C121 | 1.382 (7) | Mo12—O42 | 1.918 (3) |
C121—H121 | 0.9300 | Mo12—O52 | 2.292 (3) |
C121—C131 | 1.373 (8) | Mo22—O32 | 1.975 (3) |
C131—H131 | 0.9300 | Mo22—O52 | 2.152 (3) |
C131—C141 | 1.374 (7) | Mo22—O62 | 1.687 (3) |
C141—H141 | 0.9300 | Mo22—O72 | 1.707 (3) |
C141—C151 | 1.381 (6) | Mo22—O92 | 1.912 (3) |
C151—C161 | 1.459 (6) | Mo22—O122 | 2.604 (3) |
C161—C171 | 1.380 (7) | Mo32—O42ii | 2.017 (3) |
C171—H171 | 0.9300 | Mo32—O82 | 1.692 (3) |
C171—C181 | 1.377 (8) | Mo32—O92 | 1.897 (3) |
C181—H181 | 0.9300 | Mo32—O102 | 1.693 (4) |
C181—C191 | 1.359 (8) | Mo32—O122 | 2.228 (3) |
C191—H191 | 0.9300 | Mo32—O132 | 2.351 (3) |
C191—C201 | 1.378 (8) | Mo42—O42ii | 2.245 (3) |
C201—H201 | 0.9300 | Mo42—O52ii | 1.896 (3) |
N51—C211 | 1.341 (6) | Mo42—O112 | 1.694 (3) |
N51—C251 | 1.367 (5) | Mo42—O122 | 1.881 (3) |
N61—C261 | 1.351 (6) | Mo42—O132ii | 1.742 (3) |
N61—C301 | 1.355 (6) | O42—Mo32ii | 2.017 (3) |
C211—H211 | 0.9300 | O42—Mo42ii | 2.245 (3) |
C211—C221 | 1.375 (7) | O52—Mo42ii | 1.895 (3) |
C221—H221 | 0.9300 | O132—Mo42ii | 1.742 (3) |
C221—C231 | 1.375 (7) | N1A—H1AA | 1.0298 |
C231—H231 | 0.9300 | N1A—H1AB | 1.0287 |
C231—C241 | 1.381 (7) | N1A—H1AC | 1.0293 |
C241—H241 | 0.9300 | N1A—H1AD | 1.0313 |
C241—C251 | 1.368 (6) | O1—H1A | 0.8497 |
C251—C261 | 1.463 (6) | O1—H1B | 0.8498 |
C261—C271 | 1.383 (6) | O3—H3A | 0.8499 |
C271—H271 | 0.9300 | O3—H3B | 0.8477 |
C271—C281 | 1.392 (7) | O2—H2A | 0.8499 |
C281—H281 | 0.9300 | O2—H2B | 0.8493 |
C281—C291 | 1.355 (7) | O1A—H1AE | 0.8503 |
C291—H291 | 0.9300 | O1A—H1AF | 0.8497 |
C291—C301 | 1.373 (7) | O2A—H2AA | 0.8502 |
C301—H301 | 0.9300 | O2A—H2AB | 0.8501 |
Mo11—O11 | 1.694 (4) | O4—H4A | 0.8499 |
Mo11—O21 | 1.710 (3) | O4—H4B | 0.8500 |
N11—Co1—N21 | 83.54 (17) | O51—Mo21—O61 | 99.82 (15) |
N11—Co1—N31 | 87.27 (16) | O51—Mo21—O71 | 105.3 (2) |
N11—Co1—N41 | 95.29 (17) | O51—Mo21—O91 | 88.78 (16) |
N11—Co1—N61 | 93.67 (16) | O51—Mo21—O121i | 159.79 (16) |
N31—Co1—N21 | 95.58 (16) | O61—Mo21—Mo41i | 34.80 (9) |
N31—Co1—N41 | 83.47 (16) | O61—Mo21—O91 | 71.10 (11) |
N41—Co1—N21 | 178.53 (16) | O61—Mo21—O121i | 73.44 (11) |
N51—Co1—N11 | 176.53 (16) | O71—Mo21—Mo41i | 85.56 (13) |
N51—Co1—N21 | 94.46 (16) | O71—Mo21—O41 | 102.08 (17) |
N51—Co1—N31 | 95.76 (16) | O71—Mo21—O61 | 98.20 (16) |
N51—Co1—N41 | 86.75 (16) | O71—Mo21—O91 | 163.80 (15) |
N51—Co1—N61 | 83.39 (16) | O71—Mo21—O121i | 94.57 (15) |
N61—Co1—N21 | 87.81 (16) | O91—Mo21—Mo41i | 78.79 (7) |
N61—Co1—N31 | 176.56 (16) | O121i—Mo21—Mo41i | 42.32 (7) |
N61—Co1—N41 | 93.15 (17) | O121i—Mo21—O91 | 71.02 (10) |
C11—N11—Co1 | 126.5 (4) | O31—Mo31—O61 | 83.15 (12) |
C11—N11—C51 | 119.3 (4) | O31—Mo31—O91 | 145.79 (13) |
C51—N11—Co1 | 114.2 (3) | O31—Mo31—O121 | 76.56 (12) |
C61—N21—Co1 | 113.6 (3) | O61—Mo31—O121 | 70.79 (10) |
C101—N21—Co1 | 126.8 (3) | O81—Mo31—O31 | 101.66 (15) |
C101—N21—C61 | 119.5 (4) | O81—Mo31—O61 | 88.83 (14) |
N11—C11—H11 | 119.1 | O81—Mo31—O91 | 101.10 (14) |
N11—C11—C21 | 121.8 (5) | O81—Mo31—O101 | 104.56 (17) |
C21—C11—H11 | 119.1 | O81—Mo31—O121 | 159.62 (14) |
C11—C21—H21 | 120.7 | O91—Mo31—O61 | 72.13 (12) |
C11—C21—C31 | 118.6 (6) | O91—Mo31—O121 | 73.22 (11) |
C31—C21—H21 | 120.7 | O101—Mo31—O31 | 102.13 (15) |
C21—C31—H31 | 120.0 | O101—Mo31—O61 | 164.06 (14) |
C41—C31—C21 | 120.1 (5) | O101—Mo31—O91 | 96.43 (15) |
C41—C31—H31 | 120.0 | O101—Mo31—O121 | 95.59 (14) |
C31—C41—H41 | 120.6 | O61i—Mo41—Mo21i | 35.88 (9) |
C31—C41—C51 | 118.8 (6) | O61i—Mo41—O91 | 149.98 (13) |
C51—C41—H41 | 120.6 | O61i—Mo41—O121i | 77.53 (11) |
N11—C51—C41 | 121.3 (5) | O61i—Mo41—O121 | 78.45 (12) |
N11—C51—C61 | 114.4 (4) | O91—Mo41—Mo21i | 125.03 (9) |
C41—C51—C61 | 124.3 (5) | O91—Mo41—O121 | 78.47 (12) |
N21—C61—C51 | 113.9 (4) | O91—Mo41—O121i | 78.37 (12) |
N21—C61—C71 | 120.7 (5) | O111—Mo41—Mo21i | 89.07 (12) |
C71—C61—C51 | 125.4 (5) | O111—Mo41—O61i | 101.31 (15) |
C61—C71—H71 | 120.3 | O111—Mo41—O91 | 100.71 (15) |
C81—C71—C61 | 119.5 (5) | O111—Mo41—O121i | 173.81 (14) |
C81—C71—H71 | 120.3 | O111—Mo41—O121 | 98.10 (14) |
C71—C81—H81 | 120.1 | O111—Mo41—O131 | 104.73 (16) |
C71—C81—C91 | 119.8 (5) | O121i—Mo41—Mo21i | 86.53 (7) |
C91—C81—H81 | 120.1 | O121—Mo41—Mo21i | 46.56 (8) |
C81—C91—H91 | 120.9 | O121—Mo41—O121i | 75.71 (11) |
C101—C91—C81 | 118.1 (6) | O131—Mo41—Mo21i | 132.63 (11) |
C101—C91—H91 | 120.9 | O131—Mo41—O61i | 96.76 (14) |
N21—C101—C91 | 122.4 (5) | O131—Mo41—O91 | 97.09 (14) |
N21—C101—H101 | 118.8 | O131—Mo41—O121i | 81.45 (13) |
C91—C101—H101 | 118.8 | O131—Mo41—O121 | 157.17 (13) |
C111—N31—Co1 | 127.0 (3) | Mo31—O31—Mo11 | 117.40 (17) |
C111—N31—C151 | 118.7 (4) | Mo21—O41—Mo11i | 115.78 (16) |
C151—N31—Co1 | 114.0 (3) | Mo21—O61—Mo31 | 104.44 (13) |
C161—N41—Co1 | 113.8 (3) | Mo41i—O61—Mo21 | 109.32 (15) |
C201—N41—Co1 | 127.3 (4) | Mo41i—O61—Mo31 | 111.37 (13) |
C201—N41—C161 | 118.6 (4) | Mo31—O91—Mo21 | 102.77 (13) |
N31—C111—H111 | 118.9 | Mo41—O91—Mo21 | 109.71 (14) |
N31—C111—C121 | 122.2 (5) | Mo41—O91—Mo31 | 110.25 (14) |
C121—C111—H111 | 118.9 | Mo21i—O121—Mo11 | 86.11 (9) |
C111—C121—H121 | 120.4 | Mo21i—O121—Mo31 | 162.60 (14) |
C131—C121—C111 | 119.2 (5) | Mo21i—O121—Mo41i | 98.36 (11) |
C131—C121—H121 | 120.4 | Mo31—O121—Mo11 | 86.33 (10) |
C121—C131—H131 | 120.5 | Mo31—O121—Mo41i | 97.63 (10) |
C121—C131—C141 | 119.0 (5) | Mo41—O121—Mo11 | 162.99 (14) |
C141—C131—H131 | 120.5 | Mo41i—O121—Mo11 | 92.72 (10) |
C131—C141—H141 | 120.1 | Mo41—O121—Mo21i | 91.12 (11) |
C131—C141—C151 | 119.8 (5) | Mo41—O121—Mo31 | 91.54 (11) |
C151—C141—H141 | 120.1 | Mo41—O121—Mo41i | 104.29 (11) |
N31—C151—C141 | 121.1 (4) | Mo41—O131—Mo11i | 115.95 (15) |
N31—C151—C161 | 114.1 (4) | O12—Mo12—O22 | 105.33 (19) |
C141—C151—C161 | 124.7 (4) | O12—Mo12—O32 | 110.09 (17) |
N41—C161—C151 | 114.1 (4) | O12—Mo12—O42 | 111.89 (16) |
N41—C161—C171 | 121.2 (5) | O12—Mo12—O52 | 94.54 (15) |
C171—C161—C151 | 124.8 (5) | O22—Mo12—O32 | 100.39 (18) |
C161—C171—H171 | 120.3 | O22—Mo12—O42 | 98.24 (16) |
C181—C171—C161 | 119.4 (5) | O22—Mo12—O52 | 160.09 (16) |
C181—C171—H171 | 120.3 | O32—Mo12—O42 | 127.01 (15) |
C171—C181—H181 | 120.5 | O32—Mo12—O52 | 73.22 (13) |
C191—C181—C171 | 119.0 (5) | O42—Mo12—O52 | 72.65 (12) |
C191—C181—H181 | 120.5 | O32—Mo22—O52 | 74.09 (13) |
C181—C191—H191 | 120.0 | O32—Mo22—O122 | 85.43 (13) |
C181—C191—C201 | 120.0 (5) | O52—Mo22—O122 | 66.48 (10) |
C201—C191—H191 | 120.0 | O62—Mo22—O32 | 101.66 (17) |
N41—C201—C191 | 121.8 (5) | O62—Mo22—O52 | 101.24 (15) |
N41—C201—H201 | 119.1 | O62—Mo22—O72 | 106.52 (18) |
C191—C201—H201 | 119.1 | O62—Mo22—O92 | 99.29 (16) |
C211—N51—Co1 | 127.6 (3) | O62—Mo22—O122 | 163.87 (15) |
C211—N51—C251 | 117.9 (4) | O72—Mo22—O32 | 92.06 (16) |
C251—N51—Co1 | 114.5 (3) | O72—Mo22—O52 | 151.01 (15) |
C261—N61—Co1 | 114.2 (3) | O72—Mo22—O92 | 98.76 (15) |
C261—N61—C301 | 119.5 (4) | O72—Mo22—O122 | 87.49 (14) |
C301—N61—Co1 | 126.4 (3) | O92—Mo22—O32 | 152.57 (14) |
N51—C211—H211 | 118.6 | O92—Mo22—O52 | 84.65 (12) |
N51—C211—C221 | 122.8 (5) | O92—Mo22—O122 | 70.07 (11) |
C221—C211—H211 | 118.6 | O42ii—Mo32—O122 | 71.43 (12) |
C211—C221—H221 | 120.5 | O42ii—Mo32—O132 | 81.49 (13) |
C211—C221—C231 | 118.9 (5) | O82—Mo32—O42ii | 96.09 (15) |
C231—C221—H221 | 120.5 | O82—Mo32—O92 | 99.65 (15) |
C221—C231—H231 | 120.4 | O82—Mo32—O102 | 104.16 (19) |
C221—C231—C241 | 119.2 (5) | O82—Mo32—O122 | 96.94 (15) |
C241—C231—H231 | 120.4 | O82—Mo32—O132 | 169.07 (15) |
C231—C241—H241 | 120.3 | O92—Mo32—O42ii | 148.47 (13) |
C251—C241—C231 | 119.5 (5) | O92—Mo32—O122 | 79.64 (12) |
C251—C241—H241 | 120.3 | O92—Mo32—O132 | 77.89 (12) |
N51—C251—C241 | 121.7 (4) | O102—Mo32—O42ii | 97.98 (15) |
N51—C251—C261 | 113.3 (4) | O102—Mo32—O92 | 104.34 (16) |
C241—C251—C261 | 124.9 (4) | O102—Mo32—O122 | 157.38 (15) |
N61—C261—C251 | 114.6 (4) | O102—Mo32—O132 | 86.74 (16) |
N61—C261—C271 | 121.2 (4) | O122—Mo32—O132 | 72.17 (11) |
C271—C261—C251 | 124.1 (4) | O52ii—Mo42—O42ii | 74.16 (12) |
C261—C271—H271 | 120.7 | O112—Mo42—O42ii | 95.29 (15) |
C261—C271—C281 | 118.5 (5) | O112—Mo42—O52ii | 104.09 (15) |
C281—C271—H271 | 120.7 | O112—Mo42—O122 | 106.89 (16) |
C271—C281—H281 | 120.1 | O112—Mo42—O132ii | 103.79 (17) |
C291—C281—C271 | 119.9 (5) | O122—Mo42—O42ii | 73.45 (12) |
C291—C281—H281 | 120.1 | O122—Mo42—O52ii | 136.62 (14) |
C281—C291—H291 | 120.0 | O132ii—Mo42—O42ii | 160.88 (14) |
C281—C291—C301 | 120.0 (5) | O132ii—Mo42—O52ii | 101.84 (14) |
C301—C291—H291 | 120.0 | O132ii—Mo42—O122 | 99.43 (14) |
N61—C301—C291 | 121.0 (5) | Mo12—O32—Mo22 | 117.93 (17) |
N61—C301—H301 | 119.5 | Mo12—O42—Mo32ii | 140.54 (18) |
C291—C301—H301 | 119.5 | Mo12—O42—Mo42ii | 106.83 (14) |
O11—Mo11—O21 | 104.56 (17) | Mo32ii—O42—Mo42ii | 103.94 (13) |
O11—Mo11—O31 | 99.14 (16) | Mo22—O52—Mo12 | 94.70 (12) |
O11—Mo11—O41i | 99.59 (17) | Mo42ii—O52—Mo12 | 105.78 (14) |
O11—Mo11—O121 | 95.76 (14) | Mo42ii—O52—Mo22 | 127.22 (15) |
O11—Mo11—O131i | 165.63 (15) | Mo32—O92—Mo22 | 119.32 (16) |
O21—Mo11—O31 | 101.82 (15) | Mo32—O122—Mo22 | 85.38 (10) |
O21—Mo11—O41i | 102.25 (15) | Mo42—O122—Mo22 | 160.43 (16) |
O21—Mo11—O121 | 159.67 (14) | Mo42—O122—Mo32 | 109.44 (13) |
O21—Mo11—O131i | 89.81 (14) | Mo42ii—O132—Mo32 | 117.07 (16) |
O31—Mo11—O121 | 73.79 (11) | H1AA—N1A—H1AB | 109.7 |
O31—Mo11—O131i | 77.10 (12) | H1AA—N1A—H1AC | 109.5 |
O41i—Mo11—O31 | 144.52 (13) | H1AA—N1A—H1AD | 109.3 |
O41i—Mo11—O121 | 74.56 (12) | H1AB—N1A—H1AC | 109.5 |
O41i—Mo11—O131i | 77.30 (13) | H1AB—N1A—H1AD | 109.4 |
O131i—Mo11—O121 | 69.87 (10) | H1AC—N1A—H1AD | 109.4 |
O41—Mo21—Mo41i | 119.29 (10) | H1A—O1—H1B | 104.5 |
O41—Mo21—O61 | 145.19 (13) | H3A—O3—H3B | 104.7 |
O41—Mo21—O91 | 82.29 (12) | H2A—O2—H2B | 104.3 |
O41—Mo21—O121i | 76.97 (12) | H1AE—O1A—H1AF | 109.6 |
O51—Mo21—Mo41i | 134.56 (13) | H2AA—O2A—H2AB | 104.3 |
O51—Mo21—O41 | 101.67 (17) | H4A—O4—H4B | 104.6 |
Co1—N11—C11—C21 | 179.7 (4) | C161—C171—C181—C191 | 0.2 (8) |
Co1—N11—C51—C41 | −177.2 (3) | C171—C181—C191—C201 | −0.8 (8) |
Co1—N11—C51—C61 | 2.2 (5) | C181—C191—C201—N41 | 0.4 (8) |
Co1—N21—C61—C51 | −6.2 (5) | C201—N41—C161—C151 | 178.5 (4) |
Co1—N21—C61—C71 | 175.1 (3) | C201—N41—C161—C171 | −1.5 (7) |
Co1—N21—C101—C91 | −175.3 (4) | N51—C211—C221—C231 | 0.8 (8) |
Co1—N31—C111—C121 | −172.1 (4) | N51—C251—C261—N61 | 1.5 (6) |
Co1—N31—C151—C141 | 172.8 (4) | N51—C251—C261—C271 | 178.8 (4) |
Co1—N31—C151—C161 | −5.5 (5) | N61—C261—C271—C281 | −0.1 (7) |
Co1—N41—C161—C151 | −7.0 (5) | C211—N51—C251—C241 | −0.9 (7) |
Co1—N41—C161—C171 | 173.0 (4) | C211—N51—C251—C261 | −178.9 (4) |
Co1—N41—C201—C191 | −172.9 (4) | C211—C221—C231—C241 | −1.2 (8) |
Co1—N51—C211—C221 | −176.4 (4) | C221—C231—C241—C251 | 0.6 (7) |
Co1—N51—C251—C241 | 176.2 (3) | C231—C241—C251—N51 | 0.5 (7) |
Co1—N51—C251—C261 | −1.8 (5) | C231—C241—C251—C261 | 178.2 (4) |
Co1—N61—C261—C251 | −0.5 (5) | C241—C251—C261—N61 | −176.4 (4) |
Co1—N61—C261—C271 | −177.9 (4) | C241—C251—C261—C271 | 0.9 (7) |
Co1—N61—C301—C291 | 177.4 (4) | C251—N51—C211—C221 | 0.3 (7) |
N11—C11—C21—C31 | −1.6 (8) | C251—C261—C271—C281 | −177.2 (5) |
N11—C51—C61—N21 | 2.7 (5) | C261—N61—C301—C291 | −1.1 (8) |
N11—C51—C61—C71 | −178.7 (4) | C261—C271—C281—C291 | −0.4 (8) |
N21—C61—C71—C81 | 0.9 (7) | C271—C281—C291—C301 | 0.2 (9) |
C11—N11—C51—C41 | 3.7 (7) | C281—C291—C301—N61 | 0.6 (9) |
C11—N11—C51—C61 | −176.9 (4) | C301—N61—C261—C251 | 178.2 (4) |
C11—C21—C31—C41 | 2.2 (8) | C301—N61—C261—C271 | 0.8 (7) |
C21—C31—C41—C51 | 0.0 (8) | Mo21i—Mo41—O131—Mo11i | −77.48 (19) |
C31—C41—C51—N11 | −3.0 (7) | O61—Mo31—O31—Mo11 | −94.10 (18) |
C31—C41—C51—C61 | 177.6 (5) | O61i—Mo41—O131—Mo11i | −76.53 (17) |
C41—C51—C61—N21 | −177.9 (4) | O81—Mo31—O31—Mo11 | 178.52 (18) |
C41—C51—C61—C71 | 0.7 (7) | O91—Mo31—O31—Mo11 | −50.7 (3) |
C51—N11—C11—C21 | −1.4 (7) | O91—Mo41—O131—Mo11i | 76.77 (17) |
C51—C61—C71—C81 | −177.6 (5) | O101—Mo31—O31—Mo11 | 70.6 (2) |
C61—N21—C101—C91 | 0.1 (7) | O111—Mo41—O131—Mo11i | 179.86 (17) |
C61—C71—C81—C91 | −0.1 (8) | O121—Mo31—O31—Mo11 | −22.28 (16) |
C71—C81—C91—C101 | −0.6 (8) | O121i—Mo41—O131—Mo11i | −0.27 (14) |
C81—C91—C101—N21 | 0.6 (8) | O121—Mo41—O131—Mo11i | −0.3 (4) |
C101—N21—C61—C51 | 177.8 (4) | O12—Mo12—O32—Mo22 | 90.8 (2) |
C101—N21—C61—C71 | −0.9 (7) | O22—Mo12—O32—Mo22 | −158.5 (2) |
N31—C111—C121—C131 | 0.0 (9) | O42—Mo12—O32—Mo22 | −49.8 (3) |
N31—C151—C161—N41 | 8.2 (6) | O42ii—Mo32—O92—Mo22 | −46.6 (3) |
N31—C151—C161—C171 | −171.8 (5) | O42ii—Mo42—O122—Mo22 | 147.5 (5) |
N41—C161—C171—C181 | 1.0 (8) | O42ii—Mo42—O122—Mo32 | 9.94 (13) |
C111—N31—C151—C141 | −0.9 (7) | O52—Mo12—O32—Mo22 | 2.05 (16) |
C111—N31—C151—C161 | −179.2 (4) | O52ii—Mo42—O122—Mo22 | −169.3 (4) |
C111—C121—C131—C141 | −0.6 (8) | O52ii—Mo42—O122—Mo32 | 53.1 (2) |
C121—C131—C141—C151 | 0.4 (8) | O82—Mo32—O92—Mo22 | 72.2 (2) |
C131—C141—C151—N31 | 0.3 (7) | O102—Mo32—O92—Mo22 | 179.68 (19) |
C131—C141—C151—C161 | 178.4 (5) | O112—Mo42—O122—Mo22 | 56.9 (5) |
C141—C151—C161—N41 | −170.0 (4) | O112—Mo42—O122—Mo32 | −80.65 (18) |
C141—C151—C161—C171 | 9.9 (8) | O122—Mo32—O92—Mo22 | −23.12 (16) |
C151—N31—C111—C121 | 0.8 (8) | O132—Mo32—O92—Mo22 | −96.91 (18) |
C151—C161—C171—C181 | −179.0 (5) | O132ii—Mo42—O122—Mo22 | −50.7 (5) |
C161—N41—C201—C191 | 0.8 (7) | O132ii—Mo42—O122—Mo32 | 171.72 (15) |
Symmetry codes: (i) −x+2, −y−1, −z+1; (ii) −x+1, −y+1, −z. |
[Co(C10H8N2)3]2[{Mo8O26}0.5{Mo8O26}]·12H2O | F(000) = 5928 |
Mr = 3046.43 | Dx = 2.216 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71069 Å |
a = 11.151 (4) Å | Cell parameters from 17236 reflections |
b = 21.972 (6) Å | θ = 1.9–25.2° |
c = 37.570 (3) Å | µ = 2.04 mm−1 |
β = 97.218 (16)° | T = 298 K |
V = 9132 (4) Å3 | Needle, light orange |
Z = 4 | 0.55 × 0.09 × 0.01 mm |
Rigaku AFC-7S/Mercury (2x2 bin mode) diffractometer | Rint = 0.138 |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005) | θmax = 25.2°, θmin = 1.9° |
Tmin = 0.820, Tmax = 0.950 | h = 0→13 |
17236 measured reflections | k = 0→26 |
16166 independent reflections | l = −44→44 |
7572 reflections with I > 2σ(I) |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.067 | H-atom parameters constrained |
wR(F2) = 0.158 | w = 1/[σ2(Fo2) + (0.0565P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.96 | (Δ/σ)max = 0.001 |
16166 reflections | Δρmax = 0.84 e Å−3 |
1126 parameters | Δρmin = −0.82 e Å−3 |
522 restraints |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Co1 | 1.75256 (15) | 0.76900 (8) | 1.12418 (5) | 0.0374 (4) | |
N11 | 1.6058 (10) | 0.7952 (4) | 1.1425 (3) | 0.042 (3) | |
N21 | 1.6416 (9) | 0.7353 (4) | 1.0869 (3) | 0.034 (2) | |
C11 | 1.5984 (15) | 0.8254 (7) | 1.1723 (4) | 0.067 (4) | |
H11 | 1.6677 | 0.8314 | 1.1885 | 0.081* | |
C21 | 1.4894 (15) | 0.8484 (7) | 1.1801 (5) | 0.066 (4) | |
H21 | 1.4876 | 0.8723 | 1.2004 | 0.079* | |
C31 | 1.3866 (15) | 0.8369 (7) | 1.1590 (5) | 0.073 (5) | |
H31 | 1.3131 | 0.8513 | 1.1648 | 0.087* | |
C41 | 1.3923 (13) | 0.8027 (6) | 1.1282 (4) | 0.057 (4) | |
H41 | 1.3223 | 0.7935 | 1.1130 | 0.069* | |
C51 | 1.5029 (12) | 0.7827 (6) | 1.1204 (4) | 0.039 (3) | |
C61 | 1.5220 (11) | 0.7466 (6) | 1.0884 (4) | 0.043 (3) | |
C71 | 1.4333 (12) | 0.7250 (7) | 1.0638 (4) | 0.054 (4) | |
H71 | 1.3526 | 0.7312 | 1.0667 | 0.065* | |
C81 | 1.4633 (12) | 0.6936 (6) | 1.0343 (4) | 0.053 (4) | |
H81 | 1.4030 | 0.6808 | 1.0165 | 0.064* | |
C91 | 1.5809 (11) | 0.6815 (6) | 1.0313 (4) | 0.046 (3) | |
H91 | 1.6022 | 0.6596 | 1.0119 | 0.055* | |
C101 | 1.6690 (11) | 0.7026 (6) | 1.0580 (3) | 0.043 (3) | |
H101 | 1.7496 | 0.6941 | 1.0561 | 0.051* | |
N31 | 1.7603 (9) | 0.6898 (5) | 1.1465 (3) | 0.039 (2) | |
N41 | 1.8961 (9) | 0.7411 (5) | 1.1048 (3) | 0.039 (2) | |
C111 | 1.6844 (13) | 0.6693 (6) | 1.1692 (4) | 0.052 (4) | |
H111 | 1.6235 | 0.6948 | 1.1752 | 0.062* | |
C121 | 1.6948 (12) | 0.6118 (6) | 1.1836 (4) | 0.051 (4) | |
H121 | 1.6406 | 0.5979 | 1.1987 | 0.061* | |
C131 | 1.7897 (12) | 0.5746 (7) | 1.1750 (4) | 0.052 (3) | |
H131 | 1.8002 | 0.5359 | 1.1849 | 0.062* | |
C141 | 1.8668 (11) | 0.5952 (6) | 1.1518 (3) | 0.040 (3) | |
H141 | 1.9270 | 0.5706 | 1.1445 | 0.049* | |
C151 | 1.8502 (11) | 0.6552 (6) | 1.1399 (3) | 0.037 (3) | |
C161 | 1.9323 (11) | 0.6823 (6) | 1.1159 (4) | 0.042 (3) | |
C171 | 2.0327 (11) | 0.6577 (6) | 1.1052 (4) | 0.045 (3) | |
H171 | 2.0572 | 0.6190 | 1.1130 | 0.055* | |
C181 | 2.0988 (14) | 0.6892 (7) | 1.0829 (4) | 0.065 (4) | |
H181 | 2.1663 | 0.6711 | 1.0751 | 0.078* | |
C191 | 2.0664 (13) | 0.7472 (7) | 1.0719 (4) | 0.067 (4) | |
H191 | 2.1100 | 0.7696 | 1.0569 | 0.081* | |
C201 | 1.9639 (11) | 0.7700 (6) | 1.0848 (4) | 0.047 (3) | |
H201 | 1.9418 | 0.8098 | 1.0785 | 0.056* | |
N51 | 1.8594 (9) | 0.8074 (5) | 1.1623 (3) | 0.040 (3) | |
N61 | 1.7521 (9) | 0.8495 (5) | 1.1026 (3) | 0.041 (3) | |
C211 | 1.6938 (12) | 0.8641 (6) | 1.0704 (4) | 0.054 (4) | |
H211 | 1.6565 | 0.8338 | 1.0557 | 0.064* | |
C221 | 1.6886 (14) | 0.9251 (7) | 1.0588 (4) | 0.067 (5) | |
H221 | 1.6494 | 0.9359 | 1.0364 | 0.080* | |
C231 | 1.7443 (14) | 0.9685 (7) | 1.0821 (5) | 0.073 (5) | |
H231 | 1.7399 | 1.0093 | 1.0756 | 0.088* | |
C241 | 1.8041 (13) | 0.9524 (6) | 1.1138 (4) | 0.062 (4) | |
H241 | 1.8445 | 0.9817 | 1.1286 | 0.074* | |
C251 | 1.8061 (11) | 0.8916 (6) | 1.1247 (4) | 0.041 (3) | |
C261 | 1.8710 (13) | 0.8692 (6) | 1.1568 (4) | 0.049 (3) | |
C271 | 1.9405 (14) | 0.9027 (6) | 1.1829 (4) | 0.061 (4) | |
H271 | 1.9459 | 0.9447 | 1.1801 | 0.074* | |
C281 | 2.0005 (14) | 0.8762 (6) | 1.2121 (4) | 0.063 (4) | |
H281 | 2.0443 | 0.8995 | 1.2299 | 0.076* | |
C291 | 1.9954 (14) | 0.8119 (6) | 1.2151 (4) | 0.058 (4) | |
H291 | 2.0425 | 0.7919 | 1.2337 | 0.070* | |
C301 | 1.9210 (11) | 0.7799 (6) | 1.1905 (3) | 0.043 (3) | |
H301 | 1.9129 | 0.7381 | 1.1934 | 0.051* | |
Co2 | 1.41575 (15) | 0.64239 (8) | 0.85112 (5) | 0.0366 (4) | |
N12 | 1.5565 (9) | 0.6117 (5) | 0.8325 (3) | 0.038 (3) | |
N22 | 1.4203 (8) | 0.5657 (5) | 0.8755 (3) | 0.038 (2) | |
C12 | 1.3448 (12) | 0.5453 (7) | 0.8975 (4) | 0.054 (4) | |
H12 | 1.2804 | 0.5699 | 0.9019 | 0.064* | |
C22 | 1.3575 (13) | 0.4897 (7) | 0.9138 (4) | 0.063 (4) | |
H22 | 1.3081 | 0.4787 | 0.9310 | 0.076* | |
C32 | 1.4447 (12) | 0.4503 (7) | 0.9046 (4) | 0.058 (4) | |
H32 | 1.4492 | 0.4107 | 0.9135 | 0.069* | |
C42 | 1.5251 (12) | 0.4704 (6) | 0.8822 (4) | 0.050 (4) | |
H42 | 1.5877 | 0.4455 | 0.8767 | 0.060* | |
C52 | 1.5108 (10) | 0.5279 (6) | 0.8680 (3) | 0.036 (3) | |
C62 | 1.5894 (10) | 0.5527 (5) | 0.8442 (3) | 0.031 (3) | |
C72 | 1.6904 (10) | 0.5254 (6) | 0.8344 (3) | 0.037 (3) | |
H72 | 1.7135 | 0.4869 | 0.8430 | 0.044* | |
C82 | 1.7596 (12) | 0.5567 (6) | 0.8111 (4) | 0.045 (3) | |
H82 | 1.8286 | 0.5392 | 0.8039 | 0.054* | |
C92 | 1.7225 (11) | 0.6128 (6) | 0.7996 (3) | 0.039 (3) | |
H92 | 1.7657 | 0.6334 | 0.7837 | 0.047* | |
C102 | 1.6234 (11) | 0.6401 (6) | 0.8106 (4) | 0.046 (3) | |
H102 | 1.6022 | 0.6791 | 0.8026 | 0.055* | |
N32 | 1.2704 (9) | 0.6721 (5) | 0.8697 (3) | 0.043 (3) | |
N42 | 1.3033 (9) | 0.6070 (5) | 0.8129 (3) | 0.044 (3) | |
C112 | 1.3274 (13) | 0.5730 (7) | 0.7860 (4) | 0.055 (4) | |
H112 | 1.4077 | 0.5628 | 0.7847 | 0.066* | |
C122 | 1.2425 (13) | 0.5517 (6) | 0.7600 (4) | 0.054 (3) | |
H122 | 1.2637 | 0.5289 | 0.7409 | 0.064* | |
C132 | 1.1226 (14) | 0.5652 (7) | 0.7630 (5) | 0.062 (4) | |
H132 | 1.0617 | 0.5516 | 0.7456 | 0.075* | |
C142 | 1.0943 (14) | 0.5983 (7) | 0.7914 (4) | 0.062 (4) | |
H142 | 1.0139 | 0.6063 | 0.7939 | 0.075* | |
C152 | 1.1852 (12) | 0.6199 (6) | 0.8164 (4) | 0.049 (3) | |
C162 | 1.1681 (12) | 0.6563 (6) | 0.8468 (4) | 0.050 (3) | |
C172 | 1.0565 (13) | 0.6791 (7) | 0.8543 (5) | 0.062 (4) | |
H172 | 0.9870 | 0.6698 | 0.8389 | 0.074* | |
C182 | 1.0476 (14) | 0.7133 (7) | 0.8825 (5) | 0.068 (4) | |
H182 | 0.9727 | 0.7279 | 0.8870 | 0.081* | |
C192 | 1.1517 (13) | 0.7276 (7) | 0.9058 (5) | 0.065 (4) | |
H192 | 1.1474 | 0.7513 | 0.9260 | 0.077* | |
C202 | 1.2621 (13) | 0.7054 (6) | 0.8977 (4) | 0.056 (4) | |
H202 | 1.3320 | 0.7147 | 0.9129 | 0.067* | |
N52 | 1.5255 (9) | 0.6829 (5) | 0.8880 (3) | 0.039 (2) | |
N62 | 1.4172 (9) | 0.7222 (5) | 0.8274 (3) | 0.040 (2) | |
C212 | 1.3606 (11) | 0.7379 (6) | 0.7946 (4) | 0.043 (3) | |
H212 | 1.3231 | 0.7077 | 0.7798 | 0.052* | |
C222 | 1.3573 (11) | 0.7965 (6) | 0.7829 (4) | 0.050 (3) | |
H222 | 1.3158 | 0.8058 | 0.7606 | 0.060* | |
C232 | 1.4128 (12) | 0.8407 (7) | 0.8030 (4) | 0.058 (4) | |
H232 | 1.4110 | 0.8806 | 0.7947 | 0.070* | |
C242 | 1.4727 (12) | 0.8264 (6) | 0.8363 (4) | 0.049 (3) | |
H242 | 1.5095 | 0.8568 | 0.8510 | 0.058* | |
C252 | 1.4777 (11) | 0.7640 (6) | 0.8480 (4) | 0.042 (3) | |
C262 | 1.5471 (12) | 0.7416 (6) | 0.8810 (4) | 0.045 (3) | |
C272 | 1.6220 (14) | 0.7779 (7) | 0.9037 (4) | 0.064 (4) | |
H272 | 1.6273 | 0.8197 | 0.9003 | 0.077* | |
C282 | 1.6905 (14) | 0.7476 (8) | 0.9326 (4) | 0.069 (4) | |
H282 | 1.7447 | 0.7701 | 0.9482 | 0.083* | |
C292 | 1.6802 (13) | 0.6866 (7) | 0.9385 (4) | 0.061 (4) | |
H292 | 1.7285 | 0.6671 | 0.9570 | 0.073* | |
C302 | 1.5925 (11) | 0.6541 (6) | 0.9150 (4) | 0.043 (3) | |
H302 | 1.5816 | 0.6127 | 0.9185 | 0.052* | |
Mo11 | 2.08449 (10) | 0.61474 (5) | 0.97642 (3) | 0.0359 (3) | |
Mo21 | 2.09333 (9) | 0.45357 (5) | 0.97588 (3) | 0.0322 (3) | |
Mo31 | 1.77837 (10) | 0.47473 (5) | 0.95537 (3) | 0.0371 (3) | |
Mo41 | 1.95681 (10) | 0.54335 (5) | 0.90550 (3) | 0.0378 (3) | |
O11 | 1.9406 (7) | 0.4099 (3) | 0.9742 (2) | 0.031 (2) | |
O21 | 2.1927 (6) | 0.5232 (3) | 0.9908 (2) | 0.032 (2) | |
O31 | 1.9483 (7) | 0.5343 (4) | 0.9709 (2) | 0.038 (2) | |
O41 | 2.0831 (7) | 0.4668 (4) | 0.9295 (2) | 0.035 (2) | |
O51 | 1.8559 (7) | 0.6004 (4) | 0.8992 (2) | 0.042 (2) | |
O61 | 2.1948 (7) | 0.3957 (4) | 0.9837 (2) | 0.049 (3) | |
O71 | 1.8469 (7) | 0.4791 (4) | 0.9116 (2) | 0.042 (2) | |
O81 | 2.0930 (7) | 0.5886 (4) | 0.9294 (2) | 0.040 (2) | |
O91 | 1.6927 (8) | 0.4114 (4) | 0.9481 (2) | 0.052 (3) | |
O101 | 1.9769 (8) | 0.6695 (4) | 0.9706 (3) | 0.051 (3) | |
O111 | 1.6795 (8) | 0.5326 (4) | 0.9504 (2) | 0.052 (3) | |
O121 | 1.9998 (8) | 0.5301 (4) | 0.8642 (2) | 0.050 (3) | |
O131 | 2.2169 (8) | 0.6546 (4) | 0.9845 (3) | 0.055 (3) | |
Mo12 | 1.80744 (11) | 0.83389 (5) | 0.68237 (3) | 0.0425 (3) | |
Mo22 | 1.75942 (10) | 0.82340 (5) | 0.79815 (3) | 0.0363 (3) | |
Mo32 | 1.92628 (10) | 0.92835 (5) | 0.75258 (3) | 0.0393 (3) | |
Mo42 | 1.95616 (10) | 0.76693 (5) | 0.75208 (3) | 0.0388 (3) | |
Mo52 | 2.06600 (10) | 0.86137 (6) | 0.82162 (3) | 0.0420 (3) | |
Mo62 | 1.61683 (10) | 0.89448 (5) | 0.73052 (3) | 0.0414 (3) | |
Mo72 | 1.72860 (12) | 0.98142 (6) | 0.80129 (4) | 0.0482 (3) | |
Mo82 | 1.86658 (11) | 0.91178 (6) | 0.87151 (4) | 0.0516 (4) | |
O12 | 1.6476 (7) | 0.8899 (4) | 0.7840 (2) | 0.039 (2) | |
O22 | 1.9538 (7) | 0.7950 (4) | 0.7048 (2) | 0.037 (2) | |
O32 | 1.9939 (7) | 0.8566 (4) | 0.8652 (2) | 0.047 (2) | |
O42 | 1.8014 (6) | 0.8423 (3) | 0.7461 (2) | 0.031 (2) | |
O52 | 2.0403 (7) | 0.8644 (4) | 0.7681 (2) | 0.038 (2) | |
O62 | 1.7670 (7) | 0.9655 (4) | 0.7515 (2) | 0.038 (2) | |
O72 | 1.9205 (7) | 0.7871 (4) | 0.8014 (2) | 0.039 (2) | |
O82 | 1.8831 (7) | 0.9102 (4) | 0.8058 (2) | 0.037 (2) | |
O92 | 1.9249 (8) | 0.9159 (4) | 0.7071 (2) | 0.044 (2) | |
O102 | 1.6886 (7) | 0.8953 (4) | 0.6878 (2) | 0.045 (2) | |
O112 | 1.7233 (8) | 0.9507 (4) | 0.8482 (2) | 0.050 (3) | |
O122 | 1.6686 (7) | 0.7626 (4) | 0.7874 (2) | 0.045 (2) | |
O132 | 1.7612 (7) | 0.8336 (4) | 0.8444 (2) | 0.046 (2) | |
O142 | 2.0979 (7) | 0.7364 (4) | 0.7599 (3) | 0.053 (3) | |
O152 | 2.1664 (7) | 0.8046 (4) | 0.8290 (3) | 0.055 (3) | |
O162 | 2.0160 (8) | 0.9897 (4) | 0.7619 (2) | 0.051 (3) | |
O172 | 1.8485 (9) | 0.8483 (5) | 0.6416 (2) | 0.061 (3) | |
O182 | 1.5866 (9) | 1.0113 (5) | 0.7938 (3) | 0.074 (3) | |
O192 | 1.8634 (8) | 0.7062 (4) | 0.7469 (2) | 0.047 (2) | |
O202 | 2.1494 (8) | 0.9265 (4) | 0.8276 (2) | 0.055 (3) | |
O212 | 1.8258 (9) | 0.8914 (5) | 0.9122 (3) | 0.066 (3) | |
O222 | 1.8208 (9) | 1.0409 (4) | 0.8106 (3) | 0.067 (3) | |
O232 | 1.5232 (8) | 0.9535 (4) | 0.7240 (3) | 0.062 (3) | |
O242 | 1.5242 (8) | 0.8325 (4) | 0.7246 (3) | 0.056 (3) | |
O252 | 1.7158 (8) | 0.7719 (4) | 0.6763 (3) | 0.058 (3) | |
O262 | 1.9483 (9) | 0.9763 (5) | 0.8792 (3) | 0.071 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0381 (10) | 0.0285 (10) | 0.0450 (12) | −0.0025 (8) | 0.0032 (9) | −0.0017 (9) |
N11 | 0.054 (5) | 0.026 (5) | 0.045 (6) | 0.007 (4) | 0.006 (4) | 0.002 (4) |
N21 | 0.036 (4) | 0.031 (5) | 0.037 (5) | −0.009 (4) | 0.009 (4) | −0.002 (4) |
C11 | 0.072 (7) | 0.071 (10) | 0.060 (7) | 0.009 (7) | 0.012 (6) | −0.022 (7) |
C21 | 0.080 (7) | 0.050 (9) | 0.071 (9) | 0.008 (7) | 0.026 (6) | −0.005 (7) |
C31 | 0.073 (8) | 0.075 (11) | 0.075 (9) | 0.017 (7) | 0.030 (6) | −0.017 (8) |
C41 | 0.057 (6) | 0.055 (8) | 0.064 (8) | 0.016 (5) | 0.023 (5) | 0.001 (6) |
C51 | 0.049 (5) | 0.031 (6) | 0.040 (6) | 0.004 (4) | 0.014 (4) | 0.003 (5) |
C61 | 0.036 (5) | 0.045 (7) | 0.049 (6) | −0.010 (4) | 0.010 (4) | −0.007 (5) |
C71 | 0.039 (6) | 0.066 (9) | 0.058 (7) | −0.014 (5) | 0.009 (5) | −0.015 (6) |
C81 | 0.043 (6) | 0.062 (9) | 0.055 (7) | −0.015 (5) | 0.005 (5) | −0.015 (6) |
C91 | 0.041 (5) | 0.048 (8) | 0.049 (7) | −0.013 (5) | 0.006 (5) | −0.015 (6) |
C101 | 0.036 (6) | 0.047 (8) | 0.046 (6) | −0.006 (5) | 0.004 (5) | −0.015 (6) |
N31 | 0.040 (5) | 0.035 (5) | 0.041 (6) | −0.007 (4) | 0.003 (4) | 0.000 (4) |
N41 | 0.033 (5) | 0.036 (5) | 0.047 (6) | −0.002 (4) | 0.006 (4) | −0.004 (4) |
C111 | 0.061 (7) | 0.041 (6) | 0.057 (8) | 0.000 (5) | 0.021 (6) | 0.006 (6) |
C121 | 0.054 (7) | 0.041 (6) | 0.061 (9) | −0.003 (5) | 0.016 (6) | 0.007 (6) |
C131 | 0.048 (7) | 0.045 (6) | 0.062 (8) | −0.002 (5) | 0.002 (6) | 0.002 (6) |
C141 | 0.032 (6) | 0.041 (5) | 0.046 (7) | −0.006 (4) | −0.003 (5) | −0.013 (5) |
C151 | 0.038 (5) | 0.039 (5) | 0.032 (6) | −0.011 (4) | −0.008 (4) | −0.017 (4) |
C161 | 0.040 (5) | 0.034 (5) | 0.052 (7) | 0.000 (4) | 0.003 (5) | −0.005 (5) |
C171 | 0.037 (6) | 0.043 (6) | 0.053 (8) | −0.007 (4) | −0.004 (5) | −0.026 (5) |
C181 | 0.058 (8) | 0.064 (7) | 0.073 (10) | −0.008 (6) | 0.016 (7) | −0.015 (6) |
C191 | 0.053 (7) | 0.072 (8) | 0.081 (10) | −0.007 (6) | 0.026 (7) | −0.007 (7) |
C201 | 0.043 (6) | 0.045 (6) | 0.052 (8) | −0.016 (5) | 0.009 (6) | −0.003 (6) |
N51 | 0.050 (6) | 0.031 (5) | 0.035 (6) | −0.005 (4) | −0.010 (5) | −0.003 (4) |
N61 | 0.044 (6) | 0.031 (5) | 0.046 (6) | 0.000 (4) | −0.008 (4) | 0.007 (4) |
C211 | 0.061 (9) | 0.039 (6) | 0.056 (7) | −0.009 (6) | −0.013 (6) | 0.016 (5) |
C221 | 0.081 (11) | 0.045 (6) | 0.064 (8) | −0.011 (6) | −0.030 (7) | 0.025 (5) |
C231 | 0.079 (11) | 0.051 (7) | 0.084 (9) | −0.014 (6) | −0.018 (7) | 0.013 (6) |
C241 | 0.065 (9) | 0.041 (6) | 0.075 (8) | −0.008 (5) | −0.011 (7) | 0.006 (5) |
C251 | 0.039 (6) | 0.031 (5) | 0.051 (6) | −0.002 (4) | 0.005 (5) | 0.000 (4) |
C261 | 0.062 (8) | 0.027 (5) | 0.054 (6) | −0.001 (5) | −0.005 (5) | −0.003 (4) |
C271 | 0.095 (10) | 0.028 (6) | 0.054 (7) | −0.021 (6) | −0.014 (7) | 0.008 (5) |
C281 | 0.095 (10) | 0.038 (6) | 0.051 (7) | −0.014 (6) | −0.011 (7) | 0.001 (5) |
C291 | 0.081 (9) | 0.045 (6) | 0.042 (7) | −0.012 (6) | −0.022 (7) | 0.008 (5) |
C301 | 0.057 (8) | 0.029 (6) | 0.037 (6) | −0.002 (5) | −0.014 (5) | −0.002 (4) |
Co2 | 0.0292 (9) | 0.0346 (10) | 0.0466 (12) | 0.0022 (8) | 0.0075 (8) | 0.0078 (9) |
N12 | 0.035 (5) | 0.035 (5) | 0.045 (6) | 0.002 (4) | 0.004 (4) | 0.008 (4) |
N22 | 0.030 (5) | 0.034 (5) | 0.050 (6) | 0.001 (4) | 0.004 (4) | 0.012 (4) |
C12 | 0.033 (6) | 0.062 (7) | 0.067 (9) | 0.004 (5) | 0.009 (6) | 0.028 (6) |
C22 | 0.056 (8) | 0.064 (7) | 0.071 (10) | −0.002 (6) | 0.014 (7) | 0.032 (7) |
C32 | 0.045 (7) | 0.052 (7) | 0.074 (9) | −0.002 (5) | 0.000 (6) | 0.026 (6) |
C42 | 0.046 (7) | 0.037 (6) | 0.066 (9) | −0.005 (5) | 0.000 (6) | 0.011 (5) |
C52 | 0.025 (5) | 0.034 (5) | 0.046 (7) | −0.001 (4) | 0.000 (5) | 0.007 (5) |
C62 | 0.028 (5) | 0.027 (5) | 0.037 (6) | −0.002 (4) | −0.002 (4) | 0.000 (4) |
C72 | 0.035 (5) | 0.034 (6) | 0.040 (7) | −0.002 (4) | −0.001 (5) | 0.001 (5) |
C82 | 0.039 (6) | 0.042 (6) | 0.057 (8) | −0.001 (5) | 0.017 (6) | 0.002 (5) |
C92 | 0.039 (6) | 0.040 (6) | 0.038 (7) | −0.007 (5) | 0.009 (5) | −0.004 (5) |
C102 | 0.047 (6) | 0.041 (6) | 0.053 (8) | 0.000 (5) | 0.017 (6) | 0.006 (5) |
N32 | 0.035 (5) | 0.036 (6) | 0.059 (6) | 0.005 (4) | 0.016 (4) | 0.012 (5) |
N42 | 0.032 (5) | 0.040 (6) | 0.059 (7) | 0.000 (4) | 0.001 (4) | 0.014 (5) |
C112 | 0.047 (6) | 0.055 (8) | 0.062 (8) | 0.001 (6) | −0.001 (5) | 0.001 (6) |
C122 | 0.058 (6) | 0.045 (8) | 0.054 (7) | −0.008 (6) | −0.008 (5) | 0.024 (6) |
C132 | 0.060 (7) | 0.053 (8) | 0.070 (8) | −0.014 (6) | −0.007 (6) | 0.022 (6) |
C142 | 0.049 (6) | 0.056 (8) | 0.079 (8) | −0.012 (6) | −0.005 (5) | 0.020 (6) |
C152 | 0.037 (5) | 0.042 (7) | 0.069 (7) | 0.001 (5) | 0.006 (4) | 0.017 (5) |
C162 | 0.034 (5) | 0.049 (7) | 0.069 (7) | −0.003 (5) | 0.013 (4) | 0.018 (5) |
C172 | 0.042 (6) | 0.059 (9) | 0.086 (9) | 0.007 (5) | 0.018 (5) | 0.021 (7) |
C182 | 0.059 (7) | 0.061 (9) | 0.087 (9) | 0.023 (6) | 0.024 (6) | 0.026 (7) |
C192 | 0.063 (7) | 0.060 (9) | 0.077 (9) | 0.017 (6) | 0.030 (6) | 0.015 (7) |
C202 | 0.062 (7) | 0.045 (8) | 0.064 (8) | 0.007 (6) | 0.023 (5) | 0.008 (6) |
N52 | 0.034 (5) | 0.032 (5) | 0.053 (6) | 0.005 (4) | 0.010 (4) | 0.000 (4) |
N62 | 0.030 (5) | 0.043 (5) | 0.048 (5) | −0.001 (4) | 0.010 (4) | 0.004 (4) |
C212 | 0.030 (6) | 0.052 (6) | 0.050 (6) | 0.007 (5) | 0.015 (5) | 0.009 (5) |
C222 | 0.035 (7) | 0.054 (6) | 0.063 (8) | 0.004 (5) | 0.011 (6) | 0.017 (5) |
C232 | 0.051 (8) | 0.054 (7) | 0.071 (8) | 0.007 (5) | 0.013 (6) | 0.011 (5) |
C242 | 0.046 (7) | 0.034 (5) | 0.068 (7) | 0.001 (5) | 0.015 (6) | 0.001 (5) |
C252 | 0.040 (6) | 0.035 (5) | 0.053 (6) | 0.004 (4) | 0.012 (5) | −0.001 (4) |
C262 | 0.045 (6) | 0.037 (5) | 0.053 (6) | −0.002 (4) | 0.011 (5) | −0.001 (4) |
C272 | 0.076 (9) | 0.049 (7) | 0.065 (8) | −0.009 (6) | −0.003 (6) | −0.004 (5) |
C282 | 0.063 (9) | 0.075 (7) | 0.065 (9) | −0.008 (6) | −0.009 (7) | −0.001 (6) |
C292 | 0.056 (8) | 0.073 (7) | 0.051 (8) | 0.002 (6) | 0.000 (6) | 0.004 (6) |
C302 | 0.035 (6) | 0.048 (6) | 0.048 (7) | 0.020 (5) | 0.012 (5) | −0.003 (5) |
Mo11 | 0.0369 (6) | 0.0326 (6) | 0.0372 (7) | −0.0061 (5) | 0.0009 (5) | 0.0035 (6) |
Mo21 | 0.0284 (6) | 0.0340 (6) | 0.0349 (7) | 0.0030 (5) | 0.0069 (5) | −0.0002 (6) |
Mo31 | 0.0296 (6) | 0.0404 (7) | 0.0397 (8) | −0.0035 (5) | −0.0017 (5) | 0.0059 (6) |
Mo41 | 0.0376 (7) | 0.0401 (7) | 0.0357 (7) | 0.0010 (6) | 0.0042 (6) | 0.0035 (6) |
O11 | 0.035 (5) | 0.033 (5) | 0.025 (5) | −0.007 (4) | 0.003 (4) | −0.008 (4) |
O21 | 0.023 (4) | 0.025 (4) | 0.051 (6) | −0.006 (4) | 0.013 (4) | 0.000 (4) |
O31 | 0.030 (5) | 0.051 (6) | 0.033 (5) | 0.002 (4) | 0.001 (4) | 0.002 (4) |
O41 | 0.031 (5) | 0.048 (5) | 0.026 (5) | −0.004 (4) | 0.003 (4) | 0.007 (4) |
O51 | 0.050 (5) | 0.036 (5) | 0.039 (6) | 0.002 (4) | 0.004 (5) | 0.015 (4) |
O61 | 0.032 (5) | 0.055 (6) | 0.058 (7) | 0.016 (5) | −0.004 (5) | 0.003 (5) |
O71 | 0.051 (6) | 0.051 (6) | 0.024 (5) | −0.006 (5) | 0.003 (4) | 0.003 (4) |
O81 | 0.039 (5) | 0.043 (5) | 0.040 (6) | −0.017 (4) | 0.015 (4) | 0.002 (4) |
O91 | 0.060 (6) | 0.043 (6) | 0.051 (6) | −0.017 (5) | −0.006 (5) | 0.013 (5) |
O101 | 0.055 (6) | 0.034 (5) | 0.062 (7) | 0.010 (5) | 0.001 (5) | 0.007 (5) |
O111 | 0.048 (6) | 0.066 (7) | 0.039 (6) | −0.006 (5) | −0.005 (5) | 0.002 (5) |
O121 | 0.049 (6) | 0.057 (6) | 0.046 (6) | −0.006 (5) | 0.011 (5) | −0.003 (5) |
O131 | 0.045 (6) | 0.055 (6) | 0.060 (7) | −0.020 (5) | −0.009 (5) | 0.016 (5) |
Mo12 | 0.0484 (7) | 0.0378 (7) | 0.0411 (8) | −0.0036 (6) | 0.0044 (6) | 0.0017 (6) |
Mo22 | 0.0322 (6) | 0.0331 (7) | 0.0445 (8) | −0.0024 (5) | 0.0077 (6) | 0.0021 (6) |
Mo32 | 0.0424 (7) | 0.0278 (6) | 0.0473 (8) | −0.0051 (5) | 0.0044 (6) | 0.0037 (6) |
Mo42 | 0.0394 (7) | 0.0307 (7) | 0.0473 (8) | 0.0005 (5) | 0.0092 (6) | 0.0046 (6) |
Mo52 | 0.0327 (6) | 0.0450 (8) | 0.0470 (8) | −0.0014 (6) | 0.0002 (6) | 0.0033 (6) |
Mo62 | 0.0379 (7) | 0.0372 (7) | 0.0475 (8) | 0.0008 (6) | −0.0007 (6) | 0.0003 (6) |
Mo72 | 0.0516 (8) | 0.0375 (7) | 0.0541 (9) | 0.0089 (6) | 0.0014 (7) | −0.0047 (6) |
Mo82 | 0.0476 (8) | 0.0579 (9) | 0.0489 (9) | 0.0025 (7) | 0.0038 (7) | −0.0057 (7) |
O12 | 0.030 (5) | 0.055 (6) | 0.032 (5) | 0.012 (4) | 0.002 (4) | −0.006 (5) |
O22 | 0.044 (5) | 0.033 (5) | 0.037 (5) | 0.000 (4) | 0.018 (4) | 0.013 (4) |
O32 | 0.044 (5) | 0.056 (6) | 0.040 (6) | 0.003 (5) | 0.001 (5) | 0.011 (5) |
O42 | 0.031 (5) | 0.024 (4) | 0.038 (5) | −0.002 (4) | 0.010 (4) | 0.009 (4) |
O52 | 0.030 (5) | 0.035 (5) | 0.050 (6) | −0.014 (4) | 0.010 (4) | −0.006 (4) |
O62 | 0.046 (5) | 0.035 (5) | 0.035 (5) | 0.006 (4) | 0.005 (4) | 0.013 (4) |
O72 | 0.049 (5) | 0.035 (5) | 0.034 (5) | −0.003 (4) | 0.007 (4) | 0.007 (4) |
O82 | 0.034 (5) | 0.031 (5) | 0.046 (6) | 0.000 (4) | 0.003 (4) | −0.008 (4) |
O92 | 0.052 (6) | 0.043 (6) | 0.037 (6) | 0.000 (5) | 0.011 (5) | 0.008 (5) |
O102 | 0.039 (5) | 0.049 (6) | 0.044 (6) | 0.005 (4) | −0.006 (4) | 0.012 (5) |
O112 | 0.045 (5) | 0.069 (7) | 0.033 (6) | 0.008 (5) | −0.001 (4) | −0.019 (5) |
O122 | 0.045 (5) | 0.044 (5) | 0.048 (6) | −0.010 (4) | 0.012 (5) | 0.017 (5) |
O132 | 0.041 (5) | 0.046 (6) | 0.052 (6) | −0.003 (4) | 0.016 (5) | −0.002 (5) |
O142 | 0.040 (5) | 0.045 (6) | 0.073 (7) | 0.001 (5) | 0.001 (5) | 0.009 (5) |
O152 | 0.032 (5) | 0.065 (7) | 0.065 (7) | −0.004 (5) | −0.002 (5) | 0.005 (6) |
O162 | 0.071 (7) | 0.030 (5) | 0.050 (7) | −0.016 (5) | −0.005 (5) | 0.007 (5) |
O172 | 0.085 (8) | 0.068 (7) | 0.034 (6) | −0.011 (6) | 0.019 (5) | −0.005 (5) |
O182 | 0.058 (7) | 0.088 (8) | 0.072 (8) | 0.037 (6) | −0.008 (6) | −0.001 (7) |
O192 | 0.050 (6) | 0.035 (5) | 0.059 (7) | −0.009 (4) | 0.013 (5) | 0.005 (5) |
O202 | 0.053 (6) | 0.054 (6) | 0.052 (7) | −0.019 (5) | −0.010 (5) | −0.012 (5) |
O212 | 0.066 (7) | 0.090 (8) | 0.043 (7) | 0.004 (6) | 0.002 (5) | −0.006 (6) |
O222 | 0.084 (8) | 0.045 (6) | 0.067 (8) | 0.001 (6) | −0.006 (6) | −0.014 (6) |
O232 | 0.054 (6) | 0.054 (6) | 0.071 (8) | 0.010 (5) | −0.016 (6) | −0.017 (6) |
O242 | 0.045 (6) | 0.051 (6) | 0.069 (7) | −0.016 (5) | −0.001 (5) | 0.008 (5) |
O252 | 0.063 (6) | 0.046 (6) | 0.067 (7) | −0.003 (5) | 0.014 (6) | 0.000 (5) |
O262 | 0.064 (7) | 0.064 (7) | 0.082 (8) | −0.008 (6) | 0.001 (6) | −0.015 (6) |
Co1—N11 | 1.941 (11) | C172—H172 | 0.9300 |
Co1—N21 | 1.899 (10) | C172—C182 | 1.31 (2) |
Co1—N31 | 1.930 (10) | C182—H182 | 0.9300 |
Co1—N41 | 1.939 (10) | C182—C192 | 1.40 (2) |
Co1—N51 | 1.938 (10) | C192—H192 | 0.9300 |
Co1—N61 | 1.946 (10) | C192—C202 | 1.392 (18) |
N11—C11 | 1.315 (16) | C202—H202 | 0.9300 |
N11—C51 | 1.357 (16) | N52—C262 | 1.346 (16) |
N21—C61 | 1.365 (15) | N52—C302 | 1.341 (15) |
N21—C101 | 1.369 (15) | N62—C212 | 1.355 (15) |
C11—H11 | 0.9300 | N62—C252 | 1.328 (16) |
C11—C21 | 1.380 (19) | C212—H212 | 0.9300 |
C21—H21 | 0.9300 | C212—C222 | 1.360 (17) |
C21—C31 | 1.33 (2) | C222—H222 | 0.9300 |
C31—H31 | 0.9300 | C222—C232 | 1.335 (19) |
C31—C41 | 1.387 (19) | C232—H232 | 0.9300 |
C41—H41 | 0.9300 | C232—C242 | 1.376 (19) |
C41—C51 | 1.374 (17) | C242—H242 | 0.9300 |
C51—C61 | 1.476 (17) | C242—C252 | 1.439 (17) |
C61—C71 | 1.352 (17) | C252—C262 | 1.462 (18) |
C71—H71 | 0.9300 | C262—C272 | 1.371 (18) |
C71—C81 | 1.384 (18) | C272—H272 | 0.9300 |
C81—H81 | 0.9300 | C272—C282 | 1.41 (2) |
C81—C91 | 1.357 (17) | C282—H282 | 0.9300 |
C91—H91 | 0.9300 | C282—C292 | 1.36 (2) |
C91—C101 | 1.392 (16) | C292—H292 | 0.9300 |
C101—H101 | 0.9300 | C292—C302 | 1.424 (19) |
N31—C111 | 1.351 (15) | C302—H302 | 0.9300 |
N31—C151 | 1.307 (15) | Mo11—Mo21i | 3.2078 (17) |
N41—C161 | 1.400 (15) | Mo11—O11i | 1.984 (8) |
N41—C201 | 1.298 (15) | Mo11—O21 | 2.372 (8) |
C111—H111 | 0.9300 | Mo11—O31 | 2.323 (8) |
C111—C121 | 1.374 (18) | Mo11—O81 | 1.873 (8) |
C121—H121 | 0.9300 | Mo11—O101 | 1.694 (8) |
C121—C131 | 1.407 (18) | Mo11—O131 | 1.710 (8) |
C131—H131 | 0.9300 | Mo21—Mo11i | 3.2079 (17) |
C131—C141 | 1.375 (17) | Mo21—Mo31i | 3.2050 (18) |
C141—H141 | 0.9300 | Mo21—O11 | 1.950 (8) |
C141—C151 | 1.396 (17) | Mo21—O21 | 1.931 (7) |
C151—C161 | 1.487 (17) | Mo21—O31 | 2.392 (8) |
C161—C171 | 1.350 (17) | Mo21—O31i | 2.124 (8) |
C171—H171 | 0.9300 | Mo21—O41 | 1.755 (8) |
C171—C181 | 1.371 (19) | Mo21—O61 | 1.703 (8) |
C181—H181 | 0.9300 | Mo31—Mo21i | 3.2049 (18) |
C181—C191 | 1.37 (2) | Mo31—O11 | 2.342 (8) |
C191—H191 | 0.9300 | Mo31—O21i | 2.007 (8) |
C191—C201 | 1.390 (18) | Mo31—O31 | 2.316 (8) |
C201—H201 | 0.9300 | Mo31—O71 | 1.902 (8) |
N51—C261 | 1.384 (15) | Mo31—O91 | 1.690 (8) |
N51—C301 | 1.332 (15) | Mo31—O111 | 1.677 (9) |
N61—C211 | 1.337 (16) | Mo41—O31 | 2.480 (8) |
N61—C251 | 1.335 (15) | Mo41—O41 | 2.304 (8) |
C211—H211 | 0.9300 | Mo41—O51 | 1.681 (8) |
C211—C221 | 1.410 (18) | Mo41—O71 | 1.902 (9) |
C221—H221 | 0.9300 | Mo41—O81 | 1.938 (8) |
C221—C231 | 1.39 (2) | Mo41—O121 | 1.705 (9) |
C231—H231 | 0.9300 | O11—Mo11i | 1.984 (8) |
C231—C241 | 1.338 (19) | O21—Mo31i | 2.007 (8) |
C241—H241 | 0.9300 | O31—Mo21i | 2.124 (8) |
C241—C251 | 1.396 (18) | Mo12—O22 | 1.938 (8) |
C251—C261 | 1.414 (18) | Mo12—O42 | 2.410 (8) |
C261—C271 | 1.382 (18) | Mo12—O92 | 2.350 (9) |
C271—H271 | 0.9300 | Mo12—O102 | 1.920 (8) |
C271—C281 | 1.343 (19) | Mo12—O172 | 1.682 (9) |
C281—H281 | 0.9300 | Mo12—O252 | 1.701 (9) |
C281—C291 | 1.420 (18) | Mo22—Mo42 | 3.2098 (18) |
C291—H291 | 0.9300 | Mo22—O12 | 1.950 (8) |
C291—C301 | 1.357 (17) | Mo22—O42 | 2.109 (8) |
C301—H301 | 0.9300 | Mo22—O72 | 1.954 (8) |
Co2—N12 | 1.919 (10) | Mo22—O82 | 2.349 (8) |
Co2—N22 | 1.916 (10) | Mo22—O122 | 1.694 (9) |
Co2—N32 | 1.956 (10) | Mo22—O132 | 1.749 (9) |
Co2—N42 | 1.946 (11) | Mo32—Mo52 | 3.2102 (18) |
Co2—N52 | 1.946 (11) | Mo32—O42 | 2.342 (7) |
Co2—N62 | 1.969 (11) | Mo32—O52 | 1.936 (8) |
N12—C62 | 1.403 (14) | Mo32—O62 | 1.951 (8) |
N12—C102 | 1.333 (15) | Mo32—O82 | 2.151 (8) |
N22—C12 | 1.328 (15) | Mo32—O92 | 1.730 (8) |
N22—C52 | 1.364 (15) | Mo32—O162 | 1.689 (8) |
C12—H12 | 0.9300 | Mo42—O22 | 1.879 (8) |
C12—C22 | 1.366 (18) | Mo42—O42 | 2.383 (7) |
C22—H22 | 0.9300 | Mo42—O52 | 2.384 (8) |
C22—C32 | 1.378 (19) | Mo42—O72 | 1.995 (8) |
C32—H32 | 0.9300 | Mo42—O142 | 1.709 (8) |
C32—C42 | 1.379 (18) | Mo42—O192 | 1.684 (8) |
C42—H42 | 0.9300 | Mo52—O32 | 1.917 (9) |
C42—C52 | 1.371 (17) | Mo52—O52 | 1.995 (9) |
C52—C62 | 1.437 (16) | Mo52—O72 | 2.358 (8) |
C62—C72 | 1.365 (16) | Mo52—O82 | 2.315 (8) |
C72—H72 | 0.9300 | Mo52—O152 | 1.677 (9) |
C72—C82 | 1.417 (17) | Mo52—O202 | 1.706 (9) |
C82—H82 | 0.9300 | Mo62—O12 | 1.996 (8) |
C82—C92 | 1.355 (17) | Mo62—O42 | 2.363 (7) |
C92—H92 | 0.9300 | Mo62—O62 | 2.352 (9) |
C92—C102 | 1.366 (16) | Mo62—O102 | 1.881 (9) |
C102—H102 | 0.9300 | Mo62—O232 | 1.665 (9) |
N32—C162 | 1.386 (17) | Mo62—O242 | 1.707 (9) |
N32—C202 | 1.293 (17) | Mo72—O12 | 2.267 (9) |
N42—C112 | 1.311 (17) | Mo72—O62 | 2.000 (8) |
N42—C152 | 1.369 (16) | Mo72—O82 | 2.318 (8) |
C112—H112 | 0.9300 | Mo72—O112 | 1.896 (9) |
C112—C122 | 1.357 (18) | Mo72—O182 | 1.704 (9) |
C122—H122 | 0.9300 | Mo72—O222 | 1.672 (10) |
C122—C132 | 1.39 (2) | Mo82—O32 | 1.905 (9) |
C132—H132 | 0.9300 | Mo82—O82 | 2.500 (8) |
C132—C142 | 1.36 (2) | Mo82—O112 | 1.922 (9) |
C142—H142 | 0.9300 | Mo82—O132 | 2.251 (9) |
C142—C152 | 1.377 (19) | Mo82—O212 | 1.709 (10) |
C152—C162 | 1.43 (2) | Mo82—O262 | 1.691 (10) |
C162—C172 | 1.403 (18) | ||
N11—Co1—N61 | 85.4 (4) | O131—Mo11—O81 | 100.4 (4) |
N21—Co1—N11 | 82.9 (5) | Mo31i—Mo21—Mo11i | 91.40 (4) |
N21—Co1—N31 | 87.6 (4) | O11—Mo21—Mo11i | 35.7 (2) |
N21—Co1—N41 | 95.3 (4) | O11—Mo21—Mo31i | 124.6 (2) |
N21—Co1—N51 | 176.6 (4) | O11—Mo21—O31i | 78.4 (3) |
N21—Co1—N61 | 94.6 (4) | O11—Mo21—O31 | 77.5 (3) |
N31—Co1—N11 | 96.2 (4) | O21—Mo21—Mo11i | 125.5 (2) |
N31—Co1—N41 | 83.3 (4) | O21—Mo21—Mo31i | 36.3 (2) |
N31—Co1—N51 | 94.7 (4) | O21—Mo21—O11 | 150.1 (3) |
N31—Co1—N61 | 177.5 (5) | O21—Mo21—O31 | 78.0 (3) |
N41—Co1—N11 | 178.1 (5) | O21—Mo21—O31i | 79.2 (3) |
N41—Co1—N61 | 95.2 (5) | O31i—Mo21—Mo11i | 46.3 (2) |
N51—Co1—N11 | 94.4 (5) | O31—Mo21—Mo11i | 86.0 (2) |
N51—Co1—N41 | 87.4 (4) | O31—Mo21—Mo31i | 85.8 (2) |
N51—Co1—N61 | 83.2 (4) | O31i—Mo21—Mo31i | 46.2 (2) |
C11—N11—Co1 | 126.7 (11) | O31i—Mo21—O31 | 75.8 (3) |
C11—N11—C51 | 119.0 (12) | O41—Mo21—Mo11i | 131.6 (3) |
C51—N11—Co1 | 114.2 (9) | O41—Mo21—Mo31i | 133.3 (3) |
C61—N21—Co1 | 116.6 (9) | O41—Mo21—O11 | 95.9 (3) |
C61—N21—C101 | 116.5 (11) | O41—Mo21—O21 | 97.0 (4) |
C101—N21—Co1 | 126.9 (8) | O41—Mo21—O31i | 156.6 (3) |
N11—C11—H11 | 119.5 | O41—Mo21—O31 | 80.9 (3) |
N11—C11—C21 | 121.0 (16) | O61—Mo21—Mo11i | 89.9 (3) |
C21—C11—H11 | 119.5 | O61—Mo21—Mo31i | 90.5 (3) |
C11—C21—H21 | 119.3 | O61—Mo21—O11 | 101.3 (4) |
C31—C21—C11 | 121.3 (16) | O61—Mo21—O21 | 101.4 (4) |
C31—C21—H21 | 119.3 | O61—Mo21—O31i | 98.7 (4) |
C21—C31—H31 | 120.9 | O61—Mo21—O31 | 174.5 (4) |
C21—C31—C41 | 118.1 (15) | O61—Mo21—O41 | 104.7 (4) |
C41—C31—H31 | 120.9 | O11—Mo31—Mo21i | 78.79 (18) |
C31—C41—H41 | 120.4 | O21i—Mo31—Mo21i | 34.8 (2) |
C51—C41—C31 | 119.2 (16) | O21i—Mo31—O11 | 71.8 (3) |
C51—C41—H41 | 120.4 | O21i—Mo31—O31 | 73.2 (3) |
N11—C51—C41 | 121.1 (13) | O31—Mo31—Mo21i | 41.5 (2) |
N11—C51—C61 | 114.1 (11) | O31—Mo31—O11 | 72.0 (3) |
C41—C51—C61 | 124.8 (14) | O71—Mo31—Mo21i | 119.0 (3) |
N21—C61—C51 | 112.0 (12) | O71—Mo31—O11 | 85.1 (3) |
C71—C61—N21 | 122.8 (13) | O71—Mo31—O21i | 147.1 (3) |
C71—C61—C51 | 125.2 (12) | O71—Mo31—O31 | 77.6 (3) |
C61—C71—H71 | 120.2 | O91—Mo31—Mo21i | 136.1 (3) |
C61—C71—C81 | 119.6 (13) | O91—Mo31—O11 | 87.0 (4) |
C81—C71—H71 | 120.2 | O91—Mo31—O21i | 101.3 (4) |
C71—C81—H81 | 120.1 | O91—Mo31—O31 | 159.0 (4) |
C91—C81—C71 | 119.8 (14) | O91—Mo31—O71 | 100.5 (4) |
C91—C81—H81 | 120.1 | O111—Mo31—Mo21i | 86.4 (3) |
C81—C91—H91 | 120.7 | O111—Mo31—O11 | 165.1 (4) |
C81—C91—C101 | 118.5 (13) | O111—Mo31—O21i | 96.6 (4) |
C101—C91—H91 | 120.7 | O111—Mo31—O31 | 96.0 (4) |
N21—C101—C91 | 122.6 (12) | O111—Mo31—O71 | 101.3 (4) |
N21—C101—H101 | 118.7 | O111—Mo31—O91 | 104.8 (4) |
C91—C101—H101 | 118.7 | O41—Mo41—O31 | 69.6 (3) |
C111—N31—Co1 | 125.2 (9) | O51—Mo41—O31 | 95.2 (3) |
C151—N31—Co1 | 115.8 (9) | O51—Mo41—O41 | 164.7 (3) |
C151—N31—C111 | 118.9 (12) | O51—Mo41—O71 | 98.0 (4) |
C161—N41—Co1 | 113.7 (8) | O51—Mo41—O81 | 98.9 (4) |
C201—N41—Co1 | 129.1 (10) | O51—Mo41—O121 | 105.0 (4) |
C201—N41—C161 | 117.2 (11) | O71—Mo41—O31 | 73.5 (3) |
N31—C111—H111 | 119.1 | O71—Mo41—O41 | 77.4 (3) |
N31—C111—C121 | 121.8 (13) | O71—Mo41—O81 | 143.6 (3) |
C121—C111—H111 | 119.1 | O81—Mo41—O31 | 73.0 (3) |
C111—C121—H121 | 120.9 | O81—Mo41—O41 | 77.8 (3) |
C111—C121—C131 | 118.2 (14) | O121—Mo41—O31 | 159.8 (4) |
C131—C121—H121 | 120.9 | O121—Mo41—O41 | 90.2 (4) |
C121—C131—H131 | 119.9 | O121—Mo41—O71 | 103.9 (4) |
C141—C131—C121 | 120.1 (14) | O121—Mo41—O81 | 102.4 (4) |
C141—C131—H131 | 119.9 | Mo11i—O11—Mo31 | 104.7 (3) |
C131—C141—H141 | 121.7 | Mo21—O11—Mo11i | 109.3 (4) |
C131—C141—C151 | 116.6 (13) | Mo21—O11—Mo31 | 110.4 (3) |
C151—C141—H141 | 121.7 | Mo21—O21—Mo11 | 110.4 (3) |
N31—C151—C141 | 124.1 (13) | Mo21—O21—Mo31i | 108.9 (4) |
N31—C151—C161 | 115.3 (12) | Mo31i—O21—Mo11 | 102.9 (3) |
C141—C151—C161 | 120.5 (12) | Mo11—O31—Mo21 | 97.4 (3) |
N41—C161—C151 | 111.9 (11) | Mo11—O31—Mo41 | 85.5 (3) |
C171—C161—N41 | 120.0 (13) | Mo21i—O31—Mo11 | 92.2 (3) |
C171—C161—C151 | 128.0 (13) | Mo21i—O31—Mo21 | 104.2 (3) |
C161—C171—H171 | 119.7 | Mo21i—O31—Mo31 | 92.3 (3) |
C161—C171—C181 | 120.6 (15) | Mo21—O31—Mo41 | 91.5 (3) |
C181—C171—H171 | 119.7 | Mo21i—O31—Mo41 | 164.3 (4) |
C171—C181—H181 | 119.7 | Mo31—O31—Mo11 | 163.2 (4) |
C171—C181—C191 | 120.7 (15) | Mo31—O31—Mo21 | 97.1 (3) |
C191—C181—H181 | 119.7 | Mo31—O31—Mo41 | 85.8 (3) |
C181—C191—H191 | 122.3 | Mo21—O41—Mo41 | 118.0 (4) |
C181—C191—C201 | 115.4 (15) | Mo31—O71—Mo41 | 118.4 (4) |
C201—C191—H191 | 122.3 | Mo11—O81—Mo41 | 117.7 (4) |
N41—C201—C191 | 126.1 (14) | O22—Mo12—O42 | 74.3 (3) |
N41—C201—H201 | 117.0 | O22—Mo12—O92 | 76.7 (3) |
C191—C201—H201 | 117.0 | O92—Mo12—O42 | 68.4 (3) |
C261—N51—Co1 | 112.2 (9) | O102—Mo12—O22 | 144.9 (4) |
C301—N51—Co1 | 126.8 (9) | O102—Mo12—O42 | 74.6 (3) |
C301—N51—C261 | 121.0 (11) | O102—Mo12—O92 | 77.1 (3) |
C211—N61—Co1 | 124.7 (9) | O172—Mo12—O22 | 99.6 (4) |
C251—N61—Co1 | 113.1 (9) | O172—Mo12—O42 | 159.1 (4) |
C251—N61—C211 | 121.8 (12) | O172—Mo12—O92 | 90.7 (4) |
N61—C211—H211 | 119.9 | O172—Mo12—O102 | 103.6 (4) |
N61—C211—C221 | 120.3 (14) | O172—Mo12—O252 | 104.8 (5) |
C221—C211—H211 | 119.9 | O252—Mo12—O22 | 99.4 (4) |
C211—C221—H221 | 121.3 | O252—Mo12—O42 | 96.0 (4) |
C231—C221—C211 | 117.4 (14) | O252—Mo12—O92 | 164.4 (4) |
C231—C221—H221 | 121.3 | O252—Mo12—O102 | 99.6 (4) |
C221—C231—H231 | 119.5 | O12—Mo22—Mo42 | 126.8 (2) |
C241—C231—C221 | 120.9 (15) | O12—Mo22—O42 | 78.9 (3) |
C241—C231—H231 | 119.5 | O12—Mo22—O72 | 150.8 (3) |
C231—C241—H241 | 119.9 | O12—Mo22—O82 | 76.8 (3) |
C231—C241—C251 | 120.2 (15) | O42—Mo22—Mo42 | 47.9 (2) |
C251—C241—H241 | 119.9 | O42—Mo22—O82 | 76.0 (3) |
N61—C251—C241 | 119.3 (13) | O72—Mo22—Mo42 | 36.1 (2) |
N61—C251—C261 | 115.7 (12) | O72—Mo22—O42 | 80.2 (3) |
C241—C251—C261 | 124.8 (13) | O72—Mo22—O82 | 78.6 (3) |
N51—C261—C251 | 114.9 (12) | O82—Mo22—Mo42 | 87.07 (19) |
C271—C261—N51 | 118.1 (13) | O122—Mo22—Mo42 | 89.7 (3) |
C271—C261—C251 | 126.9 (13) | O122—Mo22—O12 | 100.5 (4) |
C261—C271—H271 | 119.2 | O122—Mo22—O42 | 97.5 (4) |
C281—C271—C261 | 121.7 (14) | O122—Mo22—O72 | 102.2 (4) |
C281—C271—H271 | 119.2 | O122—Mo22—O82 | 173.2 (4) |
C271—C281—H281 | 120.8 | O122—Mo22—O132 | 105.7 (4) |
C271—C281—C291 | 118.4 (14) | O132—Mo22—Mo42 | 131.4 (3) |
C291—C281—H281 | 120.8 | O132—Mo22—O12 | 95.9 (4) |
C281—C291—H291 | 120.4 | O132—Mo22—O42 | 156.9 (4) |
C301—C291—C281 | 119.3 (13) | O132—Mo22—O72 | 95.4 (4) |
C301—C291—H291 | 120.4 | O132—Mo22—O82 | 80.9 (3) |
N51—C301—C291 | 121.1 (13) | O42—Mo32—Mo52 | 86.35 (19) |
N51—C301—H301 | 119.5 | O52—Mo32—Mo52 | 35.9 (2) |
C291—C301—H301 | 119.5 | O52—Mo32—O42 | 78.7 (3) |
N12—Co2—N32 | 178.8 (5) | O52—Mo32—O62 | 150.7 (3) |
N12—Co2—N42 | 94.1 (5) | O52—Mo32—O82 | 78.5 (3) |
N12—Co2—N52 | 87.2 (4) | O62—Mo32—Mo52 | 123.8 (2) |
N12—Co2—N62 | 95.4 (4) | O62—Mo32—O42 | 78.9 (3) |
N22—Co2—N12 | 83.8 (4) | O62—Mo32—O82 | 77.7 (3) |
N22—Co2—N32 | 95.5 (4) | O82—Mo32—Mo52 | 46.1 (2) |
N22—Co2—N42 | 88.7 (4) | O82—Mo32—O42 | 75.4 (3) |
N22—Co2—N52 | 94.9 (4) | O92—Mo32—Mo52 | 132.0 (3) |
N22—Co2—N62 | 177.6 (5) | O92—Mo32—O42 | 80.7 (3) |
N32—Co2—N62 | 85.3 (4) | O92—Mo32—O52 | 96.2 (4) |
N42—Co2—N32 | 84.9 (5) | O92—Mo32—O62 | 98.7 (4) |
N42—Co2—N52 | 176.3 (4) | O92—Mo32—O82 | 156.1 (4) |
N42—Co2—N62 | 93.6 (4) | O162—Mo32—Mo52 | 89.0 (3) |
N52—Co2—N32 | 93.9 (5) | O162—Mo32—O42 | 174.0 (4) |
N52—Co2—N62 | 82.8 (4) | O162—Mo32—O52 | 99.6 (4) |
C62—N12—Co2 | 113.9 (8) | O162—Mo32—O62 | 100.6 (4) |
C102—N12—Co2 | 127.4 (9) | O162—Mo32—O82 | 98.7 (4) |
C102—N12—C62 | 118.7 (11) | O162—Mo32—O92 | 105.2 (4) |
C12—N22—Co2 | 127.9 (9) | O22—Mo42—Mo22 | 117.0 (2) |
C12—N22—C52 | 117.7 (11) | O22—Mo42—O42 | 76.0 (3) |
C52—N22—Co2 | 114.4 (8) | O22—Mo42—O52 | 84.4 (3) |
N22—C12—H12 | 118.5 | O22—Mo42—O72 | 145.6 (3) |
N22—C12—C22 | 122.9 (14) | O42—Mo42—Mo22 | 41.08 (18) |
C22—C12—H12 | 118.5 | O42—Mo42—O52 | 69.9 (3) |
C12—C22—H22 | 120.5 | O52—Mo42—Mo22 | 77.90 (19) |
C12—C22—C32 | 119.0 (14) | O72—Mo42—Mo22 | 35.2 (2) |
C32—C22—H22 | 120.5 | O72—Mo42—O42 | 72.9 (3) |
C22—C32—H32 | 120.5 | O72—Mo42—O52 | 71.5 (3) |
C22—C32—C42 | 119.0 (14) | O142—Mo42—Mo22 | 137.7 (3) |
C42—C32—H32 | 120.5 | O142—Mo42—O22 | 101.2 (4) |
C32—C42—H42 | 120.7 | O142—Mo42—O42 | 158.9 (4) |
C52—C42—C32 | 118.7 (14) | O142—Mo42—O52 | 89.0 (4) |
C52—C42—H42 | 120.7 | O142—Mo42—O72 | 102.5 (4) |
N22—C52—C42 | 122.2 (12) | O192—Mo42—Mo22 | 85.2 (3) |
N22—C52—C62 | 115.0 (11) | O192—Mo42—O22 | 102.4 (4) |
C42—C52—C62 | 122.7 (12) | O192—Mo42—O42 | 96.5 (3) |
N12—C62—C52 | 112.9 (10) | O192—Mo42—O52 | 163.1 (4) |
C72—C62—N12 | 120.9 (11) | O192—Mo42—O72 | 95.3 (4) |
C72—C62—C52 | 126.1 (11) | O192—Mo42—O142 | 104.5 (4) |
C62—C72—H72 | 120.5 | O32—Mo52—Mo32 | 120.2 (3) |
C62—C72—C82 | 119.0 (12) | O32—Mo52—O52 | 147.2 (3) |
C82—C72—H72 | 120.5 | O32—Mo52—O72 | 83.7 (3) |
C72—C82—H82 | 121.0 | O32—Mo52—O82 | 78.1 (3) |
C92—C82—C72 | 118.1 (12) | O52—Mo52—Mo32 | 34.6 (2) |
C92—C82—H82 | 121.0 | O52—Mo52—O72 | 72.1 (3) |
C82—C92—H92 | 119.0 | O52—Mo52—O82 | 73.5 (3) |
C82—C92—C102 | 121.9 (13) | O72—Mo52—Mo32 | 79.2 (2) |
C102—C92—H92 | 119.0 | O82—Mo52—Mo32 | 42.0 (2) |
N12—C102—C92 | 121.3 (13) | O82—Mo52—O72 | 71.9 (3) |
N12—C102—H102 | 119.3 | O152—Mo52—Mo32 | 136.2 (3) |
C92—C102—H102 | 119.3 | O152—Mo52—O32 | 99.3 (4) |
C162—N32—Co2 | 110.4 (9) | O152—Mo52—O52 | 101.5 (4) |
C202—N32—Co2 | 128.8 (11) | O152—Mo52—O72 | 87.5 (4) |
C202—N32—C162 | 120.7 (12) | O152—Mo52—O82 | 159.4 (4) |
C112—N42—Co2 | 128.3 (10) | O152—Mo52—O202 | 105.1 (4) |
C112—N42—C152 | 119.0 (13) | O202—Mo52—Mo32 | 85.6 (3) |
C152—N42—Co2 | 112.7 (10) | O202—Mo52—O32 | 102.3 (4) |
N42—C112—H112 | 118.0 | O202—Mo52—O52 | 96.5 (4) |
N42—C112—C122 | 124.0 (14) | O202—Mo52—O72 | 164.7 (4) |
C122—C112—H112 | 118.0 | O202—Mo52—O82 | 95.4 (4) |
C112—C122—H122 | 121.3 | O12—Mo62—O42 | 72.1 (3) |
C112—C122—C132 | 117.4 (16) | O12—Mo62—O62 | 70.8 (3) |
C132—C122—H122 | 121.3 | O62—Mo62—O42 | 71.2 (3) |
C122—C132—H132 | 120.0 | O102—Mo62—O12 | 145.2 (3) |
C142—C132—C122 | 120.0 (16) | O102—Mo62—O42 | 76.4 (3) |
C142—C132—H132 | 120.0 | O102—Mo62—O62 | 85.4 (3) |
C132—C142—H142 | 120.2 | O232—Mo62—O12 | 102.3 (4) |
C132—C142—C152 | 119.7 (15) | O232—Mo62—O42 | 157.7 (4) |
C152—C142—H142 | 120.2 | O232—Mo62—O62 | 86.5 (4) |
N42—C152—C142 | 119.9 (15) | O232—Mo62—O102 | 101.2 (4) |
N42—C152—C162 | 114.8 (13) | O232—Mo62—O242 | 104.2 (5) |
C142—C152—C162 | 125.3 (14) | O242—Mo62—O12 | 96.6 (4) |
N32—C162—C152 | 117.2 (12) | O242—Mo62—O42 | 98.0 (4) |
N32—C162—C172 | 117.8 (15) | O242—Mo62—O62 | 165.2 (4) |
C172—C162—C152 | 125.0 (15) | O242—Mo62—O102 | 102.2 (4) |
C162—C172—H172 | 119.1 | O12—Mo72—O82 | 71.8 (3) |
C182—C172—C162 | 121.7 (17) | O62—Mo72—O12 | 72.6 (3) |
C182—C172—H172 | 119.1 | O62—Mo72—O82 | 72.9 (3) |
C172—C182—H182 | 120.2 | O112—Mo72—O12 | 83.9 (3) |
C172—C182—C192 | 119.5 (15) | O112—Mo72—O62 | 147.4 (4) |
C192—C182—H182 | 120.2 | O112—Mo72—O82 | 78.6 (3) |
C182—C192—H192 | 120.9 | O182—Mo72—O12 | 88.1 (4) |
C202—C192—C182 | 118.2 (16) | O182—Mo72—O62 | 102.5 (4) |
C202—C192—H192 | 120.9 | O182—Mo72—O82 | 159.8 (4) |
N32—C202—C192 | 122.0 (16) | O182—Mo72—O112 | 98.9 (5) |
N32—C202—H202 | 119.0 | O222—Mo72—O12 | 165.0 (4) |
C192—C202—H202 | 119.0 | O222—Mo72—O62 | 97.7 (4) |
C262—N52—Co2 | 114.2 (9) | O222—Mo72—O82 | 94.6 (4) |
C302—N52—Co2 | 124.4 (9) | O222—Mo72—O112 | 99.9 (5) |
C302—N52—C262 | 120.4 (12) | O222—Mo72—O182 | 105.5 (5) |
C212—N62—Co2 | 127.4 (9) | O32—Mo82—O82 | 73.7 (3) |
C252—N62—Co2 | 112.7 (9) | O32—Mo82—O112 | 144.8 (4) |
C252—N62—C212 | 119.9 (12) | O32—Mo82—O132 | 79.2 (3) |
N62—C212—H212 | 119.2 | O112—Mo82—O82 | 73.6 (3) |
N62—C212—C222 | 121.7 (14) | O112—Mo82—O132 | 77.1 (3) |
C222—C212—H212 | 119.2 | O132—Mo82—O82 | 69.0 (3) |
C212—C222—H222 | 119.5 | O212—Mo82—O32 | 103.3 (4) |
C232—C222—C212 | 120.9 (15) | O212—Mo82—O82 | 160.2 (4) |
C232—C222—H222 | 119.5 | O212—Mo82—O112 | 102.9 (4) |
C222—C232—H232 | 120.5 | O212—Mo82—O132 | 91.3 (4) |
C222—C232—C242 | 119.0 (15) | O262—Mo82—O32 | 99.3 (4) |
C242—C232—H232 | 120.5 | O262—Mo82—O82 | 94.4 (4) |
C232—C242—H242 | 120.3 | O262—Mo82—O112 | 96.0 (5) |
C232—C242—C252 | 119.4 (14) | O262—Mo82—O132 | 163.1 (4) |
C252—C242—H242 | 120.3 | O262—Mo82—O212 | 105.3 (5) |
N62—C252—C242 | 118.9 (13) | Mo22—O12—Mo62 | 109.6 (4) |
N62—C252—C262 | 115.9 (12) | Mo22—O12—Mo72 | 111.6 (3) |
C242—C252—C262 | 125.1 (13) | Mo62—O12—Mo72 | 104.8 (4) |
N52—C262—C252 | 113.6 (12) | Mo42—O22—Mo12 | 117.8 (4) |
N52—C262—C272 | 122.9 (14) | Mo82—O32—Mo52 | 118.0 (4) |
C272—C262—C252 | 123.3 (13) | Mo22—O42—Mo12 | 160.6 (4) |
C262—C272—H272 | 122.2 | Mo22—O42—Mo32 | 105.1 (3) |
C262—C272—C282 | 115.7 (15) | Mo22—O42—Mo42 | 91.0 (3) |
C282—C272—H272 | 122.2 | Mo22—O42—Mo62 | 92.1 (3) |
C272—C282—H282 | 118.7 | Mo32—O42—Mo12 | 94.3 (3) |
C292—C282—C272 | 122.6 (16) | Mo32—O42—Mo42 | 97.9 (3) |
C292—C282—H282 | 118.7 | Mo32—O42—Mo62 | 97.0 (3) |
C282—C292—H292 | 121.4 | Mo42—O42—Mo12 | 86.0 (2) |
C282—C292—C302 | 117.2 (15) | Mo62—O42—Mo12 | 85.6 (3) |
C302—C292—H292 | 121.4 | Mo62—O42—Mo42 | 163.4 (4) |
N52—C302—C292 | 120.4 (13) | Mo32—O52—Mo42 | 110.7 (3) |
N52—C302—H302 | 119.8 | Mo32—O52—Mo52 | 109.5 (4) |
C292—C302—H302 | 119.8 | Mo52—O52—Mo42 | 103.2 (3) |
O11i—Mo11—Mo21i | 35.0 (2) | Mo32—O62—Mo62 | 109.7 (4) |
O11i—Mo11—O21 | 71.5 (3) | Mo32—O62—Mo72 | 110.9 (4) |
O11i—Mo11—O31 | 73.0 (3) | Mo72—O62—Mo62 | 101.7 (3) |
O21—Mo11—Mo21i | 78.95 (18) | Mo22—O72—Mo42 | 108.7 (4) |
O31—Mo11—Mo21i | 41.4 (2) | Mo22—O72—Mo52 | 109.2 (4) |
O31—Mo11—O21 | 71.6 (3) | Mo42—O72—Mo52 | 104.1 (3) |
O81—Mo11—Mo21i | 119.5 (2) | Mo22—O82—Mo82 | 91.0 (3) |
O81—Mo11—O11i | 145.9 (3) | Mo32—O82—Mo22 | 103.5 (3) |
O81—Mo11—O21 | 82.6 (3) | Mo32—O82—Mo52 | 91.8 (3) |
O81—Mo11—O31 | 78.0 (3) | Mo32—O82—Mo72 | 93.3 (3) |
O101—Mo11—Mo21i | 85.8 (3) | Mo32—O82—Mo82 | 165.5 (4) |
O101—Mo11—O11i | 97.6 (4) | Mo52—O82—Mo22 | 98.1 (3) |
O101—Mo11—O21 | 164.4 (4) | Mo52—O82—Mo72 | 162.6 (4) |
O101—Mo11—O31 | 94.8 (4) | Mo52—O82—Mo82 | 85.7 (3) |
O101—Mo11—O81 | 102.5 (4) | Mo72—O82—Mo22 | 96.9 (3) |
O101—Mo11—O131 | 104.0 (5) | Mo72—O82—Mo82 | 85.2 (3) |
O131—Mo11—Mo21i | 136.1 (3) | Mo32—O92—Mo12 | 116.5 (4) |
O131—Mo11—O11i | 101.1 (4) | Mo62—O102—Mo12 | 117.2 (4) |
O131—Mo11—O21 | 89.4 (4) | Mo72—O112—Mo82 | 117.4 (4) |
O131—Mo11—O31 | 161.0 (4) | Mo22—O132—Mo82 | 119.2 (4) |
Co1—N11—C11—C21 | 171.4 (11) | Co2—N62—C252—C262 | 9.6 (14) |
Co1—N11—C51—C41 | −174.8 (10) | N12—C62—C72—C82 | −2.6 (18) |
Co1—N11—C51—C61 | 5.5 (14) | N22—C12—C22—C32 | −7 (2) |
Co1—N21—C61—C51 | −1.4 (14) | N22—C52—C62—N12 | −0.8 (16) |
Co1—N21—C61—C71 | −179.4 (11) | N22—C52—C62—C72 | 175.6 (12) |
Co1—N21—C101—C91 | −177.7 (10) | C12—N22—C52—C42 | 0 (2) |
Co1—N31—C111—C121 | 179.0 (11) | C12—N22—C52—C62 | 180.0 (12) |
Co1—N31—C151—C141 | −176.1 (9) | C12—C22—C32—C42 | 7 (2) |
Co1—N31—C151—C161 | −0.3 (14) | C22—C32—C42—C52 | −4 (2) |
Co1—N41—C161—C151 | 0.3 (13) | C32—C42—C52—N22 | 0 (2) |
Co1—N41—C161—C171 | −178.3 (10) | C32—C42—C52—C62 | −179.4 (13) |
Co1—N41—C201—C191 | 179.7 (11) | C42—C52—C62—N12 | 178.9 (12) |
Co1—N51—C261—C251 | −1.3 (16) | C42—C52—C62—C72 | −5 (2) |
Co1—N51—C261—C271 | 177.1 (12) | C52—N22—C12—C22 | 3 (2) |
Co1—N51—C301—C291 | 178.5 (11) | C52—C62—C72—C82 | −178.7 (12) |
Co1—N61—C211—C221 | 173.3 (11) | C62—N12—C102—C92 | −0.3 (19) |
Co1—N61—C251—C241 | −175.0 (11) | C62—C72—C82—C92 | 0.4 (19) |
Co1—N61—C251—C261 | 10.4 (15) | C72—C82—C92—C102 | 2 (2) |
N11—Co1—N21—C61 | 3.4 (9) | C82—C92—C102—N12 | −2 (2) |
N11—Co1—N21—C101 | −178.8 (11) | C102—N12—C62—C52 | 179.1 (11) |
N11—C11—C21—C31 | 5 (3) | C102—N12—C62—C72 | 2.5 (18) |
N11—C51—C61—N21 | −2.7 (16) | N32—C162—C172—C182 | −2 (2) |
N11—C51—C61—C71 | 175.3 (13) | N42—C112—C122—C132 | −2 (2) |
N21—C61—C71—C81 | −5 (2) | N42—C152—C162—N32 | −2.5 (18) |
C11—N11—C51—C41 | 2 (2) | N42—C152—C162—C172 | 174.7 (13) |
C11—N11—C51—C61 | −177.7 (12) | C112—N42—C152—C142 | −1 (2) |
C11—C21—C31—C41 | −2 (3) | C112—N42—C152—C162 | 178.9 (13) |
C21—C31—C41—C51 | −1 (2) | C112—C122—C132—C142 | 0 (2) |
C31—C41—C51—N11 | 1 (2) | C122—C132—C142—C152 | 2 (2) |
C31—C41—C51—C61 | −179.4 (14) | C132—C142—C152—N42 | −1 (2) |
C41—C51—C61—N21 | 177.5 (12) | C132—C142—C152—C162 | 178.4 (14) |
C41—C51—C61—C71 | −4 (2) | C142—C152—C162—N32 | 177.8 (13) |
C51—N11—C11—C21 | −5 (2) | C142—C152—C162—C172 | −5 (2) |
C51—C61—C71—C81 | 177.6 (13) | C152—N42—C112—C122 | 3 (2) |
C61—N21—C101—C91 | 0.0 (19) | C152—C162—C172—C182 | −178.7 (14) |
C61—C71—C81—C91 | 4 (2) | C162—N32—C202—C192 | −1 (2) |
C71—C81—C91—C101 | −2 (2) | C162—C172—C182—C192 | 0 (2) |
C81—C91—C101—N21 | 0 (2) | C172—C182—C192—C202 | 1 (2) |
C101—N21—C61—C51 | −179.3 (11) | C182—C192—C202—N32 | 0 (2) |
C101—N21—C61—C71 | 3 (2) | C202—N32—C162—C152 | 179.5 (12) |
N31—Co1—N21—C61 | 100.0 (10) | C202—N32—C162—C172 | 2.0 (19) |
N31—Co1—N21—C101 | −82.3 (11) | N52—C262—C272—C282 | 10 (2) |
N31—C111—C121—C131 | 2 (2) | N62—C212—C222—C232 | 2 (2) |
N31—C151—C161—N41 | 0.0 (16) | N62—C252—C262—N52 | −8.9 (17) |
N31—C151—C161—C171 | 178.5 (13) | N62—C252—C262—C272 | 174.7 (13) |
N41—Co1—N21—C61 | −177.0 (9) | C212—N62—C252—C242 | 5.6 (18) |
N41—Co1—N21—C101 | 0.7 (11) | C212—N62—C252—C262 | −173.3 (11) |
N41—C161—C171—C181 | −1 (2) | C212—C222—C232—C242 | −1 (2) |
C111—N31—C151—C141 | 6.8 (19) | C222—C232—C242—C252 | 2 (2) |
C111—N31—C151—C161 | −177.5 (11) | C232—C242—C252—N62 | −4.7 (19) |
C111—C121—C131—C141 | −2 (2) | C232—C242—C252—C262 | 174.1 (13) |
C121—C131—C141—C151 | 4.1 (19) | C242—C252—C262—N52 | 172.3 (12) |
C131—C141—C151—N31 | −6.8 (19) | C242—C252—C262—C272 | −4 (2) |
C131—C141—C151—C161 | 177.7 (12) | C252—N62—C212—C222 | −4.3 (18) |
C141—C151—C161—N41 | 175.9 (11) | C252—C262—C272—C282 | −174.4 (13) |
C141—C151—C161—C171 | −6 (2) | C262—N52—C302—C292 | 5.5 (18) |
C151—N31—C111—C121 | −4 (2) | C262—C272—C282—C292 | −2 (2) |
C151—C161—C171—C181 | −179.8 (13) | C272—C282—C292—C302 | −3 (2) |
C161—N41—C201—C191 | 3 (2) | C282—C292—C302—N52 | 1 (2) |
C161—C171—C181—C191 | 2 (2) | C302—N52—C262—C252 | 172.2 (11) |
C171—C181—C191—C201 | 0 (2) | C302—N52—C262—C272 | −11 (2) |
C181—C191—C201—N41 | −2 (2) | Mo11i—Mo21—O41—Mo41 | 77.6 (5) |
C201—N41—C161—C151 | 177.6 (11) | Mo21i—Mo11—O81—Mo41 | 22.3 (6) |
C201—N41—C161—C171 | −1.1 (18) | Mo31i—Mo21—O41—Mo41 | −74.1 (5) |
N51—C261—C271—C281 | 3 (2) | O11i—Mo11—O81—Mo41 | 54.7 (8) |
N61—Co1—N21—C61 | −81.3 (10) | O11—Mo21—O41—Mo41 | 77.6 (4) |
N61—Co1—N21—C101 | 96.4 (11) | O21—Mo11—O81—Mo41 | 95.1 (5) |
N61—C211—C221—C231 | −1 (2) | O21—Mo21—O41—Mo41 | −75.3 (4) |
N61—C251—C261—N51 | −6.1 (19) | O31—Mo11—O81—Mo41 | 22.4 (4) |
N61—C251—C261—C271 | 175.6 (15) | O31i—Mo21—O41—Mo41 | 3.4 (11) |
C211—N61—C251—C241 | −1 (2) | O31—Mo21—O41—Mo41 | 1.3 (4) |
C211—N61—C251—C261 | −176.0 (13) | O61—Mo21—O41—Mo41 | −179.1 (4) |
C211—C221—C231—C241 | 2 (3) | O101—Mo11—O81—Mo41 | −69.9 (5) |
C221—C231—C241—C251 | −3 (3) | O131—Mo11—O81—Mo41 | −176.9 (5) |
C231—C241—C251—N61 | 3 (2) | Mo22—Mo42—O22—Mo12 | −19.4 (5) |
C231—C241—C251—C261 | 176.9 (15) | Mo42—Mo22—O132—Mo82 | 77.9 (5) |
C241—C251—C261—N51 | 179.7 (13) | Mo52—Mo32—O92—Mo12 | 77.7 (5) |
C241—C251—C261—C271 | 1 (3) | O12—Mo22—O132—Mo82 | −75.5 (5) |
C251—N61—C211—C221 | 1 (2) | O12—Mo62—O102—Mo12 | 48.3 (9) |
C251—C261—C271—C281 | −178.5 (16) | O12—Mo72—O112—Mo82 | 94.1 (5) |
C261—N51—C301—C291 | 1 (2) | O42—Mo22—O132—Mo82 | 0.0 (12) |
C261—C271—C281—C291 | 3 (3) | O42—Mo32—O92—Mo12 | 1.3 (4) |
C271—C281—C291—C301 | −7 (3) | O42—Mo42—O22—Mo12 | −22.1 (4) |
C281—C291—C301—N51 | 5 (2) | O42—Mo62—O102—Mo12 | 22.6 (4) |
C301—N51—C261—C251 | 176.3 (12) | O52—Mo32—O92—Mo12 | 78.7 (4) |
C301—N51—C261—C271 | −5 (2) | O52—Mo42—O22—Mo12 | −92.8 (5) |
Co2—N12—C62—C52 | −0.7 (13) | O62—Mo32—O92—Mo12 | −75.9 (5) |
Co2—N12—C62—C72 | −177.3 (9) | O62—Mo62—O102—Mo12 | 94.3 (5) |
Co2—N12—C102—C92 | 179.5 (9) | O62—Mo72—O112—Mo82 | 50.6 (9) |
Co2—N22—C12—C22 | −179.2 (12) | O72—Mo22—O132—Mo82 | 77.6 (5) |
Co2—N22—C52—C42 | −177.7 (11) | O72—Mo42—O22—Mo12 | −47.8 (8) |
Co2—N22—C52—C62 | 1.9 (14) | O82—Mo22—O132—Mo82 | 0.1 (4) |
Co2—N32—C162—C152 | 3.5 (15) | O82—Mo32—O92—Mo12 | 3.4 (11) |
Co2—N32—C162—C172 | −173.9 (10) | O82—Mo72—O112—Mo82 | 21.5 (4) |
Co2—N32—C202—C192 | 174.0 (10) | O122—Mo22—O132—Mo82 | −178.1 (4) |
Co2—N42—C112—C122 | −178.1 (10) | O142—Mo42—O22—Mo12 | 179.3 (5) |
Co2—N42—C152—C142 | 179.9 (10) | O162—Mo32—O92—Mo12 | −179.5 (4) |
Co2—N42—C152—C162 | 0.1 (15) | O182—Mo72—O112—Mo82 | −178.8 (6) |
Co2—N52—C262—C252 | 3.6 (14) | O192—Mo42—O22—Mo12 | 71.6 (5) |
Co2—N52—C262—C272 | −180.0 (11) | O222—Mo72—O112—Mo82 | −71.2 (6) |
Co2—N52—C302—C292 | 172.9 (9) | O232—Mo62—O102—Mo12 | 179.8 (5) |
Co2—N62—C212—C222 | 172.4 (9) | O242—Mo62—O102—Mo12 | −72.8 (5) |
Co2—N62—C252—C242 | −171.5 (9) |
Symmetry code: (i) −x+4, −y+1, −z+2. |
[Co(C10H8N2)2{Mo8O26}0.5] | F(000) = 1852 |
Mr = 963.06 | Dx = 2.501 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71069 Å |
a = 10.053 (3) Å | Cell parameters from 4768 reflections |
b = 16.408 (5) Å | θ = 1.8–25.0° |
c = 15.749 (4) Å | µ = 2.62 mm−1 |
β = 100.06 (2)° | T = 298 K |
V = 2557.9 (14) Å3 | Irregular, light violet |
Z = 4 | 0.36 × 0.15 × 0.13 mm |
Rigaku AFC-7S Mercury (2x2 bin mode) diffractometer | 3587 reflections with I > 2σ(I) |
Detector resolution: 14.6306 pixels mm-1 | Rint = 0.028 |
ω scans | θmax = 25.0°, θmin = 1.8° |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005) | h = 0→11 |
Tmin = 0.646, Tmax = 0.695 | k = 0→19 |
4768 measured reflections | l = −18→18 |
4494 independent reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.049 | H-atom parameters constrained |
wR(F2) = 0.147 | w = 1/[σ2(Fo2) + (0.1038P)2 + 4.7663P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.001 |
4494 reflections | Δρmax = 1.16 e Å−3 |
379 parameters | Δρmin = −2.18 e Å−3 |
174 restraints |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Mo10 | 0.73775 (7) | 0.06623 (4) | 0.36096 (4) | 0.0281 (2) | |
Mo2 | 0.54509 (6) | 0.04402 (4) | 0.60599 (4) | 0.0255 (2) | |
Mo3 | 0.77315 (6) | −0.05377 (4) | 0.52938 (4) | 0.0268 (2) | |
Mo4 | 0.50479 (7) | 0.16561 (4) | 0.44358 (4) | 0.0287 (2) | |
Co5 | 0.98889 (10) | 0.22713 (6) | 0.41224 (7) | 0.0276 (3) | |
O13 | 0.8594 (6) | 0.1303 (3) | 0.4183 (4) | 0.0350 (13) | |
O3 | 0.8000 (5) | −0.0327 (3) | 0.4154 (3) | 0.0312 (12) | |
O2 | 0.4226 (5) | 0.1205 (3) | 0.5402 (3) | 0.0269 (11) | |
N1 | 1.1033 (7) | 0.3362 (4) | 0.4263 (4) | 0.0306 (14) | |
O1 | 0.6132 (5) | 0.0419 (3) | 0.4852 (3) | 0.0279 (11) | |
N2 | 0.9763 (6) | 0.2644 (4) | 0.5388 (4) | 0.0295 (13) | |
N4 | 0.9886 (7) | 0.2051 (4) | 0.2808 (4) | 0.0347 (15) | |
O4 | 1.1530 (5) | 0.1490 (3) | 0.4541 (4) | 0.0336 (13) | |
N5 | 0.8192 (7) | 0.2959 (4) | 0.3500 (4) | 0.0338 (14) | |
C6 | 1.0242 (8) | 0.3387 (5) | 0.5617 (5) | 0.0319 (16) | |
C20 | 1.0756 (9) | 0.1553 (5) | 0.2500 (6) | 0.0404 (19) | |
H20 | 1.1477 | 0.1330 | 0.2880 | 0.048* | |
C8 | 0.9175 (9) | 0.3389 (6) | 0.6848 (6) | 0.0424 (19) | |
H8 | 0.8942 | 0.3648 | 0.7326 | 0.051* | |
C7 | 0.9982 (9) | 0.3790 (6) | 0.6343 (5) | 0.0395 (19) | |
H7 | 1.0330 | 0.4306 | 0.6488 | 0.047* | |
C16 | 0.8866 (8) | 0.2387 (5) | 0.2252 (5) | 0.0330 (16) | |
C11 | 0.7955 (8) | 0.2932 (5) | 0.2644 (6) | 0.0345 (16) | |
C9 | 0.8731 (9) | 0.2618 (6) | 0.6638 (6) | 0.044 (2) | |
H9 | 0.8235 | 0.2337 | 0.6990 | 0.053* | |
C17 | 0.8687 (10) | 0.2223 (6) | 0.1370 (6) | 0.046 (2) | |
H17 | 0.7971 | 0.2456 | 0.0995 | 0.055* | |
C10 | 0.9022 (8) | 0.2256 (6) | 0.5899 (5) | 0.0370 (18) | |
H10 | 0.8700 | 0.1735 | 0.5751 | 0.044* | |
C5 | 1.1708 (9) | 0.3662 (6) | 0.3675 (6) | 0.0399 (19) | |
H5 | 1.1700 | 0.3375 | 0.3165 | 0.048* | |
C14 | 0.6321 (9) | 0.3864 (6) | 0.3444 (7) | 0.049 (2) | |
H14 | 0.5787 | 0.4184 | 0.3738 | 0.059* | |
C12 | 0.6921 (10) | 0.3358 (6) | 0.2145 (7) | 0.049 (2) | |
H12 | 0.6788 | 0.3328 | 0.1547 | 0.058* | |
C15 | 0.7380 (9) | 0.3405 (5) | 0.3890 (6) | 0.0400 (19) | |
H15 | 0.7525 | 0.3412 | 0.4490 | 0.048* | |
C1 | 1.1049 (8) | 0.3760 (5) | 0.5017 (5) | 0.0339 (16) | |
C2 | 1.1773 (11) | 0.4474 (6) | 0.5191 (6) | 0.048 (2) | |
H2 | 1.1799 | 0.4743 | 0.5713 | 0.057* | |
C13 | 0.6080 (10) | 0.3834 (6) | 0.2556 (7) | 0.052 (2) | |
H13 | 0.5369 | 0.4125 | 0.2238 | 0.062* | |
C4 | 1.2412 (11) | 0.4379 (6) | 0.3801 (7) | 0.050 (2) | |
H4 | 1.2848 | 0.4589 | 0.3374 | 0.060* | |
C19 | 1.0599 (12) | 0.1367 (7) | 0.1635 (6) | 0.054 (2) | |
H19 | 1.1189 | 0.1005 | 0.1438 | 0.065* | |
C18 | 0.9567 (11) | 0.1719 (6) | 0.1063 (6) | 0.051 (2) | |
H18 | 0.9473 | 0.1614 | 0.0475 | 0.061* | |
C3 | 1.2463 (11) | 0.4783 (6) | 0.4569 (7) | 0.052 (2) | |
H3 | 1.2957 | 0.5263 | 0.4674 | 0.063* | |
O7 | 0.6211 (6) | 0.2248 (3) | 0.5046 (4) | 0.0387 (14) | |
O9 | 0.8828 (6) | 0.0104 (4) | 0.5883 (4) | 0.0367 (13) | |
O5 | 0.7762 (6) | 0.0607 (4) | 0.2605 (4) | 0.0381 (14) | |
O8 | 0.3862 (6) | 0.2322 (4) | 0.3966 (4) | 0.0418 (15) | |
O6 | 0.5917 (5) | 0.1415 (3) | 0.3492 (3) | 0.0306 (12) | |
O11 | 0.4416 (5) | 0.0174 (3) | 0.6802 (3) | 0.0318 (12) | |
O10 | 0.6626 (6) | 0.1055 (3) | 0.6624 (4) | 0.0358 (13) | |
O12 | 0.6430 (5) | −0.0592 (3) | 0.6108 (3) | 0.0288 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mo10 | 0.0224 (4) | 0.0345 (4) | 0.0266 (4) | −0.0006 (3) | 0.0023 (3) | 0.0014 (3) |
Mo2 | 0.0208 (3) | 0.0315 (4) | 0.0228 (3) | −0.0002 (3) | −0.0003 (3) | −0.0024 (3) |
Mo3 | 0.0181 (3) | 0.0333 (4) | 0.0274 (4) | 0.0022 (3) | −0.0001 (3) | 0.0016 (3) |
Mo4 | 0.0234 (4) | 0.0314 (4) | 0.0306 (4) | 0.0005 (3) | 0.0028 (3) | 0.0011 (3) |
Co5 | 0.0253 (6) | 0.0307 (6) | 0.0250 (5) | 0.0013 (4) | −0.0005 (4) | 0.0007 (4) |
O13 | 0.028 (3) | 0.035 (3) | 0.042 (3) | −0.003 (2) | 0.006 (3) | 0.006 (3) |
O3 | 0.025 (3) | 0.038 (3) | 0.032 (3) | 0.008 (2) | 0.006 (2) | −0.006 (2) |
O2 | 0.018 (3) | 0.034 (3) | 0.028 (3) | −0.003 (2) | 0.002 (2) | 0.002 (2) |
N1 | 0.030 (3) | 0.030 (3) | 0.031 (3) | 0.001 (3) | 0.005 (3) | 0.002 (2) |
O1 | 0.023 (3) | 0.034 (3) | 0.024 (3) | 0.001 (2) | −0.002 (2) | 0.002 (2) |
N2 | 0.024 (3) | 0.037 (3) | 0.026 (3) | 0.003 (2) | −0.001 (2) | −0.002 (2) |
N4 | 0.037 (3) | 0.039 (3) | 0.027 (3) | 0.000 (3) | 0.004 (3) | 0.000 (3) |
O4 | 0.028 (3) | 0.036 (3) | 0.036 (3) | 0.001 (2) | 0.003 (2) | 0.009 (2) |
N5 | 0.029 (3) | 0.035 (3) | 0.034 (3) | 0.000 (3) | −0.004 (3) | 0.005 (3) |
C6 | 0.025 (4) | 0.039 (4) | 0.028 (3) | 0.002 (3) | −0.005 (3) | 0.000 (3) |
C20 | 0.042 (4) | 0.047 (5) | 0.035 (4) | 0.001 (4) | 0.012 (3) | 0.001 (3) |
C8 | 0.034 (4) | 0.064 (5) | 0.026 (4) | 0.003 (3) | −0.005 (3) | −0.006 (3) |
C7 | 0.035 (4) | 0.052 (5) | 0.028 (4) | −0.001 (3) | −0.004 (3) | −0.010 (3) |
C16 | 0.034 (4) | 0.033 (4) | 0.031 (3) | −0.011 (3) | 0.001 (3) | 0.009 (3) |
C11 | 0.033 (4) | 0.032 (4) | 0.035 (3) | −0.006 (3) | −0.005 (3) | 0.005 (3) |
C9 | 0.035 (5) | 0.066 (5) | 0.030 (4) | −0.004 (4) | 0.002 (3) | −0.001 (3) |
C17 | 0.051 (5) | 0.053 (5) | 0.031 (4) | −0.016 (4) | 0.001 (3) | 0.004 (3) |
C10 | 0.028 (4) | 0.050 (4) | 0.031 (4) | −0.002 (3) | −0.002 (3) | 0.002 (3) |
C5 | 0.040 (5) | 0.046 (4) | 0.036 (4) | −0.006 (4) | 0.010 (3) | 0.003 (3) |
C14 | 0.038 (4) | 0.043 (5) | 0.061 (5) | 0.007 (4) | −0.007 (4) | 0.004 (4) |
C12 | 0.043 (4) | 0.042 (5) | 0.054 (5) | 0.000 (4) | −0.011 (4) | 0.010 (4) |
C15 | 0.035 (4) | 0.036 (4) | 0.046 (4) | −0.001 (3) | −0.001 (3) | 0.003 (3) |
C1 | 0.035 (4) | 0.034 (4) | 0.032 (3) | 0.006 (3) | 0.003 (3) | −0.002 (3) |
C2 | 0.055 (5) | 0.048 (4) | 0.037 (4) | −0.010 (4) | 0.004 (4) | −0.005 (3) |
C13 | 0.038 (5) | 0.046 (5) | 0.063 (5) | 0.007 (4) | −0.015 (4) | 0.012 (4) |
C4 | 0.058 (6) | 0.046 (5) | 0.048 (5) | −0.012 (4) | 0.012 (4) | 0.005 (4) |
C19 | 0.069 (6) | 0.058 (6) | 0.038 (4) | 0.001 (5) | 0.013 (4) | −0.007 (4) |
C18 | 0.065 (5) | 0.058 (5) | 0.031 (4) | −0.016 (4) | 0.009 (4) | 0.000 (4) |
C3 | 0.062 (6) | 0.045 (5) | 0.051 (5) | −0.012 (4) | 0.012 (4) | −0.002 (4) |
O7 | 0.038 (3) | 0.040 (3) | 0.039 (3) | −0.011 (3) | 0.010 (3) | −0.004 (3) |
O9 | 0.028 (3) | 0.044 (3) | 0.039 (3) | −0.006 (3) | 0.007 (2) | −0.006 (3) |
O5 | 0.037 (3) | 0.047 (4) | 0.033 (3) | 0.004 (3) | 0.013 (3) | 0.001 (3) |
O8 | 0.034 (3) | 0.044 (4) | 0.047 (4) | 0.003 (3) | 0.005 (3) | 0.011 (3) |
O6 | 0.025 (3) | 0.039 (3) | 0.028 (3) | 0.001 (2) | 0.004 (2) | 0.005 (2) |
O11 | 0.027 (3) | 0.041 (3) | 0.026 (3) | −0.001 (2) | 0.001 (2) | 0.004 (2) |
O10 | 0.033 (3) | 0.039 (3) | 0.034 (3) | −0.003 (3) | 0.001 (2) | −0.007 (3) |
O12 | 0.024 (3) | 0.032 (3) | 0.028 (3) | 0.003 (2) | 0.000 (2) | −0.003 (2) |
Mo10—O13 | 1.740 (6) | O4—Mo3ii | 1.730 (5) |
Mo10—O3 | 1.891 (6) | N5—C11 | 1.329 (11) |
Mo10—O1 | 2.532 (5) | N5—C15 | 1.325 (11) |
Mo10—O5 | 1.695 (6) | C6—C7 | 1.385 (12) |
Mo10—O6 | 1.903 (5) | C6—C1 | 1.482 (11) |
Mo10—O11i | 2.269 (5) | C20—H20 | 0.9300 |
Mo2—Mo3 | 3.2021 (12) | C20—C19 | 1.379 (13) |
Mo2—Mo4 | 3.2132 (12) | C8—H8 | 0.9300 |
Mo2—O2 | 1.929 (5) | C8—C7 | 1.395 (13) |
Mo2—O1i | 2.405 (5) | C8—C9 | 1.364 (13) |
Mo2—O1 | 2.132 (5) | C7—H7 | 0.9300 |
Mo2—O11 | 1.750 (5) | C16—C11 | 1.488 (12) |
Mo2—O10 | 1.684 (5) | C16—C17 | 1.395 (12) |
Mo2—O12 | 1.953 (5) | C11—C12 | 1.379 (12) |
Mo3—O3 | 1.892 (5) | C9—H9 | 0.9300 |
Mo3—O2i | 2.349 (5) | C9—C10 | 1.384 (12) |
Mo3—O1 | 2.267 (5) | C17—H17 | 0.9300 |
Mo3—O4ii | 1.730 (5) | C17—C18 | 1.360 (14) |
Mo3—O9 | 1.682 (6) | C10—H10 | 0.9300 |
Mo3—O12 | 1.988 (5) | C5—H5 | 0.9300 |
Mo4—O2 | 1.996 (5) | C5—C4 | 1.371 (13) |
Mo4—O1 | 2.343 (5) | C14—H14 | 0.9300 |
Mo4—O7 | 1.685 (6) | C14—C15 | 1.391 (12) |
Mo4—O8 | 1.690 (6) | C14—C13 | 1.377 (15) |
Mo4—O6 | 1.893 (5) | C12—H12 | 0.9300 |
Mo4—O12i | 2.355 (5) | C12—C13 | 1.391 (14) |
Co5—O13 | 2.067 (5) | C15—H15 | 0.9300 |
Co5—N1 | 2.118 (7) | C1—C2 | 1.381 (12) |
Co5—N2 | 2.110 (6) | C2—H2 | 0.9300 |
Co5—N4 | 2.100 (7) | C2—C3 | 1.390 (13) |
Co5—O4 | 2.102 (6) | C13—H13 | 0.9300 |
Co5—N5 | 2.136 (7) | C4—H4 | 0.9300 |
O2—Mo3i | 2.349 (5) | C4—C3 | 1.372 (14) |
N1—C5 | 1.334 (10) | C19—H19 | 0.9300 |
N1—C1 | 1.352 (10) | C19—C18 | 1.376 (15) |
O1—Mo2i | 2.405 (5) | C18—H18 | 0.9300 |
N2—C6 | 1.337 (10) | C3—H3 | 0.9300 |
N2—C10 | 1.347 (10) | O11—Mo10i | 2.269 (5) |
N4—C20 | 1.348 (11) | O12—Mo4i | 2.355 (5) |
N4—C16 | 1.346 (10) | ||
O13—Mo10—O3 | 97.8 (3) | O4—Co5—N1 | 95.7 (2) |
O13—Mo10—O1 | 95.3 (2) | O4—Co5—N2 | 93.1 (2) |
O13—Mo10—O6 | 96.8 (3) | O4—Co5—N5 | 170.6 (3) |
O13—Mo10—O11i | 164.8 (2) | Mo10—O13—Co5 | 146.2 (3) |
O3—Mo10—O1 | 71.5 (2) | Mo10—O3—Mo3 | 119.8 (3) |
O3—Mo10—O6 | 142.2 (2) | Mo2—O2—Mo3i | 110.6 (2) |
O3—Mo10—O11i | 78.1 (2) | Mo2—O2—Mo4 | 109.9 (2) |
O5—Mo10—O13 | 105.2 (3) | Mo4—O2—Mo3i | 104.0 (2) |
O5—Mo10—O3 | 105.4 (3) | C5—N1—Co5 | 124.9 (6) |
O5—Mo10—O1 | 159.5 (2) | C5—N1—C1 | 120.1 (7) |
O5—Mo10—O6 | 104.0 (3) | C1—N1—Co5 | 115.0 (5) |
O5—Mo10—O11i | 90.0 (2) | Mo2—O1—Mo10 | 165.1 (3) |
O6—Mo10—O1 | 72.6 (2) | Mo2i—O1—Mo10 | 89.77 (17) |
O6—Mo10—O11i | 78.7 (2) | Mo2—O1—Mo2i | 105.1 (2) |
O11i—Mo10—O1 | 69.50 (18) | Mo2—O1—Mo3 | 93.4 (2) |
Mo3—Mo2—Mo4 | 90.59 (3) | Mo2—O1—Mo4 | 91.65 (19) |
O2—Mo2—Mo3 | 123.75 (15) | Mo3—O1—Mo10 | 85.80 (17) |
O2—Mo2—Mo4 | 35.74 (15) | Mo3—O1—Mo2i | 97.9 (2) |
O2—Mo2—O1 | 78.8 (2) | Mo3—O1—Mo4 | 162.9 (3) |
O2—Mo2—O1i | 76.5 (2) | Mo4—O1—Mo10 | 85.16 (17) |
O2—Mo2—O12 | 148.8 (2) | Mo4—O1—Mo2i | 96.53 (18) |
O1i—Mo2—Mo3 | 85.65 (13) | C6—N2—Co5 | 116.1 (5) |
O1—Mo2—Mo3 | 44.98 (14) | C6—N2—C10 | 118.7 (7) |
O1—Mo2—Mo4 | 46.80 (14) | C10—N2—Co5 | 123.9 (6) |
O1i—Mo2—Mo4 | 84.85 (13) | C20—N4—Co5 | 124.7 (6) |
O1—Mo2—O1i | 74.9 (2) | C16—N4—Co5 | 116.2 (6) |
O11—Mo2—Mo3 | 132.45 (18) | C16—N4—C20 | 118.9 (7) |
O11—Mo2—Mo4 | 132.78 (18) | Mo3ii—O4—Co5 | 152.9 (3) |
O11—Mo2—O2 | 97.0 (2) | C11—N5—Co5 | 115.8 (6) |
O11—Mo2—O1 | 155.9 (2) | C15—N5—Co5 | 125.9 (6) |
O11—Mo2—O1i | 81.0 (2) | C15—N5—C11 | 118.3 (7) |
O11—Mo2—O12 | 96.4 (2) | N2—C6—C7 | 123.1 (8) |
O10—Mo2—Mo3 | 90.94 (19) | N2—C6—C1 | 114.7 (7) |
O10—Mo2—Mo4 | 91.6 (2) | C7—C6—C1 | 122.2 (8) |
O10—Mo2—O2 | 102.5 (3) | N4—C20—H20 | 119.3 |
O10—Mo2—O1i | 175.0 (2) | N4—C20—C19 | 121.4 (9) |
O10—Mo2—O1 | 100.1 (2) | C19—C20—H20 | 119.3 |
O10—Mo2—O11 | 104.0 (3) | C7—C8—H8 | 120.1 |
O10—Mo2—O12 | 101.3 (3) | C9—C8—H8 | 120.1 |
O12—Mo2—Mo3 | 36.03 (16) | C9—C8—C7 | 119.8 (8) |
O12—Mo2—Mo4 | 124.19 (16) | C6—C7—C8 | 117.3 (8) |
O12—Mo2—O1i | 78.0 (2) | C6—C7—H7 | 121.4 |
O12—Mo2—O1 | 77.4 (2) | C8—C7—H7 | 121.4 |
O3—Mo3—Mo2 | 119.72 (16) | N4—C16—C11 | 115.4 (7) |
O3—Mo3—O2i | 83.7 (2) | N4—C16—C17 | 121.3 (8) |
O3—Mo3—O1 | 78.1 (2) | C17—C16—C11 | 123.2 (8) |
O3—Mo3—O12 | 147.0 (2) | N5—C11—C16 | 115.3 (7) |
O2i—Mo3—Mo2 | 79.21 (13) | N5—C11—C12 | 123.0 (9) |
O1—Mo3—Mo2 | 41.65 (13) | C12—C11—C16 | 121.7 (8) |
O1—Mo3—O2i | 71.84 (19) | C8—C9—H9 | 120.2 |
O4ii—Mo3—Mo2 | 135.46 (18) | C8—C9—C10 | 119.5 (9) |
O4ii—Mo3—O3 | 100.3 (2) | C10—C9—H9 | 120.2 |
O4ii—Mo3—O2i | 87.2 (2) | C16—C17—H17 | 120.2 |
O4ii—Mo3—O1 | 159.1 (2) | C18—C17—C16 | 119.5 (9) |
O4ii—Mo3—O12 | 100.2 (2) | C18—C17—H17 | 120.2 |
O9—Mo3—Mo2 | 85.49 (19) | N2—C10—C9 | 121.4 (8) |
O9—Mo3—O3 | 102.8 (3) | N2—C10—H10 | 119.3 |
O9—Mo3—O2i | 164.6 (2) | C9—C10—H10 | 119.3 |
O9—Mo3—O1 | 95.6 (2) | N1—C5—H5 | 119.0 |
O9—Mo3—O4ii | 105.1 (3) | N1—C5—C4 | 121.9 (9) |
O9—Mo3—O12 | 96.5 (2) | C4—C5—H5 | 119.0 |
O12—Mo3—Mo2 | 35.31 (15) | C15—C14—H14 | 120.8 |
O12—Mo3—O2i | 71.8 (2) | C13—C14—H14 | 120.8 |
O12—Mo3—O1 | 73.6 (2) | C13—C14—C15 | 118.5 (9) |
O2—Mo4—Mo2 | 34.37 (15) | C11—C12—H12 | 120.7 |
O2—Mo4—O1 | 72.5 (2) | C11—C12—C13 | 118.6 (10) |
O2—Mo4—O12i | 71.5 (2) | C13—C12—H12 | 120.7 |
O1—Mo4—Mo2 | 41.54 (13) | N5—C15—C14 | 123.0 (9) |
O1—Mo4—O12i | 72.08 (18) | N5—C15—H15 | 118.5 |
O7—Mo4—Mo2 | 85.7 (2) | C14—C15—H15 | 118.5 |
O7—Mo4—O2 | 96.8 (2) | N1—C1—C6 | 115.8 (7) |
O7—Mo4—O1 | 95.6 (2) | N1—C1—C2 | 120.6 (8) |
O7—Mo4—O8 | 104.0 (3) | C2—C1—C6 | 123.6 (8) |
O7—Mo4—O6 | 101.5 (3) | C1—C2—H2 | 120.7 |
O7—Mo4—O12i | 164.9 (2) | C1—C2—C3 | 118.7 (9) |
O8—Mo4—Mo2 | 137.0 (2) | C3—C2—H2 | 120.7 |
O8—Mo4—O2 | 102.6 (3) | C14—C13—C12 | 118.7 (9) |
O8—Mo4—O1 | 160.3 (3) | C14—C13—H13 | 120.7 |
O8—Mo4—O6 | 100.3 (3) | C12—C13—H13 | 120.7 |
O8—Mo4—O12i | 88.2 (2) | C5—C4—H4 | 120.6 |
O6—Mo4—Mo2 | 118.94 (17) | C5—C4—C3 | 118.8 (9) |
O6—Mo4—O2 | 146.1 (2) | C3—C4—H4 | 120.6 |
O6—Mo4—O1 | 77.4 (2) | C20—C19—H19 | 120.1 |
O6—Mo4—O12i | 84.7 (2) | C18—C19—C20 | 119.8 (10) |
O12i—Mo4—Mo2 | 79.23 (13) | C18—C19—H19 | 120.1 |
O13—Co5—N1 | 168.4 (2) | C17—C18—C19 | 119.0 (9) |
O13—Co5—N2 | 92.1 (2) | C17—C18—H18 | 120.5 |
O13—Co5—N4 | 91.2 (3) | C19—C18—H18 | 120.5 |
O13—Co5—O4 | 89.0 (2) | C2—C3—H3 | 120.1 |
O13—Co5—N5 | 88.2 (2) | C4—C3—C2 | 119.9 (9) |
N1—Co5—N5 | 88.7 (3) | C4—C3—H3 | 120.1 |
N2—Co5—N1 | 77.1 (3) | Mo4—O6—Mo10 | 120.9 (3) |
N2—Co5—N5 | 96.1 (3) | Mo2—O11—Mo10i | 119.7 (3) |
N4—Co5—N1 | 99.0 (3) | Mo2—O12—Mo3 | 108.7 (3) |
N4—Co5—N2 | 172.2 (3) | Mo2—O12—Mo4i | 110.3 (2) |
N4—Co5—O4 | 94.0 (3) | Mo3—O12—Mo4i | 104.1 (2) |
N4—Co5—N5 | 77.0 (3) | ||
Mo2—Mo3—O3—Mo10 | 20.3 (4) | C20—N4—C16—C17 | 0.8 (12) |
Mo2—Mo4—O6—Mo10 | −17.3 (4) | C20—C19—C18—C17 | −2.4 (15) |
Mo3—Mo2—O11—Mo10i | −75.6 (3) | C8—C9—C10—N2 | 1.5 (13) |
Mo4—Mo2—O11—Mo10i | 74.4 (4) | C7—C6—C1—N1 | −169.2 (8) |
Co5—N1—C5—C4 | 178.9 (7) | C7—C6—C1—C2 | 10.1 (13) |
Co5—N1—C1—C6 | −1.4 (9) | C7—C8—C9—C10 | −3.6 (13) |
Co5—N1—C1—C2 | 179.2 (7) | C16—N4—C20—C19 | −1.7 (13) |
Co5—N2—C6—C7 | 165.8 (6) | C16—C11—C12—C13 | 177.8 (8) |
Co5—N2—C6—C1 | −12.6 (8) | C16—C17—C18—C19 | 1.5 (14) |
Co5—N2—C10—C9 | −165.4 (6) | C11—N5—C15—C14 | −2.1 (13) |
Co5—N4—C20—C19 | 172.7 (7) | C11—C16—C17—C18 | 179.8 (8) |
Co5—N4—C16—C11 | 5.4 (9) | C11—C12—C13—C14 | 0.5 (14) |
Co5—N4—C16—C17 | −174.1 (6) | C9—C8—C7—C6 | 3.0 (13) |
Co5—N5—C11—C16 | 3.3 (9) | C17—C16—C11—N5 | 173.8 (8) |
Co5—N5—C11—C12 | −178.3 (7) | C17—C16—C11—C12 | −4.7 (12) |
Co5—N5—C15—C14 | 177.5 (7) | C10—N2—C6—C7 | −1.9 (12) |
O13—Mo10—O3—Mo3 | 73.4 (3) | C10—N2—C6—C1 | 179.7 (7) |
O3—Mo10—O13—Co5 | 137.6 (6) | C5—N1—C1—C6 | 178.6 (7) |
O2—Mo2—O11—Mo10i | 75.1 (3) | C5—N1—C1—C2 | −0.8 (12) |
O2i—Mo3—O3—Mo10 | 94.0 (3) | C5—C4—C3—C2 | −1.9 (16) |
O2—Mo4—O6—Mo10 | −47.0 (6) | C15—N5—C11—C16 | −177.1 (7) |
N1—C5—C4—C3 | 2.5 (15) | C15—N5—C11—C12 | 1.3 (12) |
N1—C1—C2—C3 | 1.3 (14) | C15—C14—C13—C12 | −1.1 (14) |
O1—Mo10—O13—Co5 | −150.4 (5) | C1—N1—C5—C4 | −1.1 (13) |
O1—Mo10—O3—Mo3 | −19.6 (3) | C1—C6—C7—C8 | 178.1 (7) |
O1—Mo2—O11—Mo10i | −3.2 (7) | C1—C2—C3—C4 | 0.1 (16) |
O1i—Mo2—O11—Mo10i | 0.0 (3) | C13—C14—C15—N5 | 2.0 (14) |
O1—Mo3—O3—Mo10 | 21.3 (3) | O7—Mo4—O6—Mo10 | 74.1 (4) |
O1—Mo4—O6—Mo10 | −19.1 (3) | O9—Mo3—O3—Mo10 | −71.8 (4) |
N2—C6—C7—C8 | −0.2 (13) | O5—Mo10—O13—Co5 | 29.2 (6) |
N2—C6—C1—N1 | 9.2 (10) | O5—Mo10—O3—Mo3 | −178.4 (3) |
N2—C6—C1—C2 | −171.4 (8) | O8—Mo4—O6—Mo10 | −179.1 (3) |
N4—C20—C19—C18 | 2.6 (15) | O6—Mo10—O13—Co5 | −77.4 (6) |
N4—C16—C11—N5 | −5.8 (10) | O6—Mo10—O3—Mo3 | −38.5 (5) |
N4—C16—C11—C12 | 175.8 (8) | O11i—Mo10—O13—Co5 | −149.2 (6) |
N4—C16—C17—C18 | −0.7 (13) | O11i—Mo10—O3—Mo3 | −91.7 (3) |
O4ii—Mo3—O3—Mo10 | 180.0 (3) | O10—Mo2—O11—Mo10i | 179.9 (3) |
N5—C11—C12—C13 | −0.5 (14) | O12—Mo2—O11—Mo10i | −76.7 (3) |
C6—N2—C10—C9 | 1.3 (12) | O12—Mo3—O3—Mo10 | 52.4 (6) |
C6—C1—C2—C3 | −178.1 (9) | O12i—Mo4—O6—Mo10 | −91.9 (3) |
C20—N4—C16—C11 | −179.7 (7) |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+2, −y, −z+1. |