The crystal studied is a 0.545 (1):0.455 twin, space group
C,
Z = 16, and is a commensurate occupational and displacive modulation of a
Z = 4 idealized parent structure with the space group
A2/
a and
ap =
a/2,
bp =
b/2,
cp =
c. A hierarchical approach to solution and refinement led sequentially to structures in the space groups
A2/
a,
P2
1/
n,
and finally
. The major and minor components of the reflection intensities could be identified using irreducible representations of
A2/
a and
P2
1/
n, which in turn suggested suitable constraints and restraints for optimizing the refinement pathway. Comparative refinement was used to show the correctness of the final structure solution and how appropriately chosen constrained refinement allowed an escape from a false minima.
Supporting information
CCDC reference: 280356
Data collection: COLLECT (Nonius, 1999); cell refinement: DIRAX (Duisenberg, 1992); data reduction: EVALCCD (Duisenberg, 1998) and DREAD (Blessing, 1987); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: RAELS2000 (Rae, 2000); molecular graphics: PLATON (Spek, 1990); software used to prepare material for publication: RAELS2000 and manual editing.
trans-dicyanato-(1,4,8,11-tetraazacyclotetradecane)mangan(III)perchlorate
top
Crystal data top
C12H24MnN6O2·ClO4 | Z = 16 |
Mr = 438.76 | F(000) = 3648 |
Triclinic, C1 | Dx = 1.690 Mg m−3 |
a = 30.5936 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 18.8967 (3) Å | Cell parameters from 976 reflections |
c = 12.8288 (5) Å | θ = 4.0–33.3° |
α = 90.180 (2)° | µ = 0.97 mm−1 |
β = 111.561 (2)° | T = 122 K |
γ = 90.083 (2)° | Block, yellow-green |
V = 6897.9 (4) Å3 | 0.39 × 0.27 × 0.18 mm |
Data collection top
Nonius KappaCCD diffractometer | 17584 reflections with > 3σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.065 |
Graphite monochromator | θmax = 34.7°, θmin = 2.5° |
ω scans with κ offsets | h = −48→48 |
152267 measured reflections | k = −30→30 |
27998 independent reflections | l = −20→20 |
Refinement top
Refinement on F | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.061 | H-atom parameters constrained |
S = 1.31 | w = 1/[σ2(Fo) + (0.02Fo)2] |
27998 reflections | (Δ/σ)max = 0.1 |
497 parameters | Δρmax = 1.00 e Å−3 |
56 restraints | Δρmin = −1.01 e Å−3 |
Crystal data top
C12H24MnN6O2·ClO4 | γ = 90.083 (2)° |
Mr = 438.76 | V = 6897.9 (4) Å3 |
Triclinic, C1 | Z = 16 |
a = 30.5936 (10) Å | Mo Kα radiation |
b = 18.8967 (3) Å | µ = 0.97 mm−1 |
c = 12.8288 (5) Å | T = 122 K |
α = 90.180 (2)° | 0.39 × 0.27 × 0.18 mm |
β = 111.561 (2)° | |
Data collection top
Nonius KappaCCD diffractometer | 17584 reflections with > 3σ(I) |
152267 measured reflections | Rint = 0.065 |
27998 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.041 | 56 restraints |
wR(F2) = 0.061 | H-atom parameters constrained |
S = 1.31 | (Δ/σ)max = 0.1 |
27998 reflections | Δρmax = 1.00 e Å−3 |
497 parameters | Δρmin = −1.01 e Å−3 |
Special details top
Refinement. Refinement of F against 17584 reflections with F2 > σ(F2). The weighted R-factor wR and goodness of fit S and conventional R-factors R are based on F, with F set to zero for negative F2. The 10414 reflections excluded from refinement were monitored and shown to have satisfactory agreement. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Mn1 | 0.50000 | 0.00000 | 0.00000 | 0.0068 (2) | |
Mn2 | 0.50000 | 0.50000 | 0.00000 | 0.0068 (2) | |
Mn3 | 0.50239 (1) | 0.25084 (2) | 0.50614 (3) | 0.0060 (2) | |
Mn4 | 0.75000 | 0.25000 | 0.50000 | 0.0079 (2) | |
Mn5 | 0.75000 | 0.75000 | 0.50000 | 0.0072 (2) | |
Mn6 | 0.75110 (2) | 0.50012 (2) | 0.00344 (4) | 0.0082 (2) | |
N11 | 0.4696 (1) | 0.0977 (1) | −0.0230 (2) | 0.0103 (2) | |
N12 | 0.5647 (1) | 0.0357 (1) | 0.1003 (2) | 0.0111 (2) | |
C11 | 0.4181 (1) | 0.0856 (1) | −0.0670 (2) | 0.014 (1) | |
C12 | 0.4843 (1) | 0.1450 (1) | 0.0759 (2) | 0.014 (1) | |
C13 | 0.5372 (1) | 0.1555 (1) | 0.1256 (2) | 0.016 (1) | |
C14 | 0.5657 (1) | 0.0916 (1) | 0.1822 (2) | 0.016 (1) | |
C15 | 0.5925 (1) | −0.0280 (1) | 0.1537 (2) | 0.015 (1) | |
N13 | 0.5194 (1) | 0.0165 (1) | −0.1426 (2) | 0.014 (1) | |
C16 | 0.5329 (1) | 0.0447 (2) | −0.2064 (3) | 0.014 (1) | |
O11 | 0.5464 (1) | 0.0696 (1) | −0.2747 (2) | 0.026 (1) | |
N21 | 0.4495 (1) | 0.5737 (1) | −0.0695 (2) | 0.012 (1) | |
N22 | 0.5501 (1) | 0.5724 (1) | 0.0841 (2) | 0.012 (1) | |
C21 | 0.4042 (1) | 0.5356 (1) | −0.1168 (2) | 0.017 (1) | |
C22 | 0.4478 (1) | 0.6344 (1) | 0.0020 (2) | 0.017 (1) | |
C23 | 0.4941 (1) | 0.6736 (1) | 0.0444 (3) | 0.018 (1) | |
C24 | 0.5349 (1) | 0.6352 (1) | 0.1312 (2) | 0.017 (1) | |
C25 | 0.5880 (1) | 0.5322 (1) | 0.1697 (2) | 0.017 (1) | |
N23 | 0.5218 (1) | 0.5106 (1) | −0.1410 (2) | 0.014 (1) | |
C26 | 0.5332 (1) | 0.5406 (2) | −0.2076 (3) | 0.014 (1) | |
O21 | 0.5444 (1) | 0.5680 (2) | −0.2780 (2) | 0.025 (1) | |
N31 | 0.4482 (1) | 0.3188 (1) | 0.4278 (2) | 0.009 (1) | |
N32 | 0.5458 (1) | 0.3287 (1) | 0.5987 (2) | 0.009 (1) | |
C31 | 0.4061 (1) | 0.2739 (1) | 0.3733 (3) | 0.011 (1) | |
C32 | 0.4396 (1) | 0.3746 (1) | 0.4990 (2) | 0.012 (1) | |
C33 | 0.4832 (1) | 0.4198 (2) | 0.5532 (3) | 0.013 (1) | |
C34 | 0.5236 (1) | 0.3837 (2) | 0.6444 (2) | 0.012 (1) | |
C35 | 0.5845 (1) | 0.2915 (1) | 0.6881 (2) | 0.012 (1) | |
N33 | 0.5284 (1) | 0.2697 (1) | 0.3746 (2) | 0.013 (1) | |
C36 | 0.5382 (1) | 0.3022 (2) | 0.3084 (2) | 0.012 (1) | |
O31 | 0.5493 (1) | 0.3326 (1) | 0.2401 (2) | 0.022 (1) | |
N31' | 0.5564 (1) | 0.1830 (1) | 0.5844 (2) | 0.009 (1) | |
N32' | 0.4594 (1) | 0.1736 (1) | 0.4114 (2) | 0.009 (1) | |
C31' | 0.5987 (1) | 0.2275 (1) | 0.6376 (3) | 0.011 (1) | |
C32' | 0.5652 (1) | 0.1262 (1) | 0.5144 (2) | 0.012 (1) | |
C33' | 0.5215 (1) | 0.0817 (2) | 0.4577 (3) | 0.013 (1) | |
C34' | 0.4823 (1) | 0.1194 (2) | 0.3658 (2) | 0.012 (1) | |
C35' | 0.4210 (1) | 0.2111 (1) | 0.3215 (2) | 0.012 (1) | |
N33' | 0.4765 (1) | 0.2325 (1) | 0.6378 (2) | 0.013 (1) | |
C36' | 0.4651 (1) | 0.2054 (2) | 0.7059 (2) | 0.012 (1) | |
O31' | 0.4526 (1) | 0.1802 (1) | 0.7762 (2) | 0.022 (1) | |
N41 | 0.8035 (1) | 0.3186 (1) | 0.5770 (2) | 0.013 (1) | |
N42 | 0.7034 (1) | 0.3276 (1) | 0.4213 (2) | 0.012 (1) | |
C41 | 0.8467 (1) | 0.2753 (1) | 0.6201 (2) | 0.017 (1) | |
C42 | 0.8074 (1) | 0.3793 (1) | 0.5086 (2) | 0.018 (1) | |
C43 | 0.7632 (1) | 0.4238 (1) | 0.4682 (2) | 0.018 (1) | |
C44 | 0.7211 (1) | 0.3897 (1) | 0.3788 (2) | 0.016 (1) | |
C45 | 0.6640 (1) | 0.2924 (1) | 0.3313 (2) | 0.016 (1) | |
N43 | 0.7281 (1) | 0.2602 (2) | 0.6408 (2) | 0.015 (1) | |
C46 | 0.7168 (1) | 0.2892 (2) | 0.7085 (2) | 0.012 (1) | |
O41 | 0.7043 (1) | 0.3166 (1) | 0.7769 (2) | 0.022 (1) | |
N51 | 0.7826 (1) | 0.8461 (1) | 0.5297 (2) | 0.014 (1) | |
N52 | 0.6872 (1) | 0.7906 (1) | 0.3979 (2) | 0.013 (1) | |
C51 | 0.8335 (1) | 0.8302 (2) | 0.5778 (2) | 0.020 (1) | |
C52 | 0.7705 (1) | 0.8953 (1) | 0.4334 (2) | 0.021 (1) | |
C53 | 0.7182 (1) | 0.9087 (2) | 0.3822 (3) | 0.023 (1) | |
C54 | 0.6882 (1) | 0.8474 (1) | 0.3200 (2) | 0.021 (1) | |
C55 | 0.6582 (1) | 0.7286 (2) | 0.3389 (2) | 0.020 (1) | |
N53 | 0.7284 (1) | 0.7664 (1) | 0.6397 (2) | 0.014 (1) | |
C56 | 0.7150 (1) | 0.7921 (2) | 0.7058 (2) | 0.012 (1) | |
O51 | 0.7002 (1) | 0.8166 (1) | 0.7721 (2) | 0.022 (1) | |
N61 | 0.8059 (1) | 0.5673 (1) | 0.0816 (2) | 0.011 (1) | |
N62 | 0.7080 (1) | 0.5773 (1) | −0.0907 (2) | 0.011 (1) | |
C61 | 0.8477 (1) | 0.5224 (2) | 0.1348 (3) | 0.014 (1) | |
C62 | 0.8139 (1) | 0.6241 (2) | 0.0112 (3) | 0.015 (1) | |
C63 | 0.7708 (1) | 0.6695 (2) | −0.0450 (3) | 0.016 (1) | |
C64 | 0.7304 (1) | 0.6324 (2) | −0.1362 (2) | 0.015 (1) | |
C65 | 0.6688 (1) | 0.5416 (2) | −0.1811 (2) | 0.014 (1) | |
N63 | 0.7251 (1) | 0.5196 (2) | 0.1349 (2) | 0.015 (1) | |
C66 | 0.7150 (1) | 0.5433 (2) | 0.2076 (2) | 0.012 (1) | |
O61 | 0.7042 (1) | 0.5659 (1) | 0.2822 (2) | 0.022 (1) | |
N61' | 0.6962 (1) | 0.4326 (1) | −0.0745 (2) | 0.011 (1) | |
N62' | 0.7942 (1) | 0.4231 (1) | 0.0977 (2) | 0.011 (1) | |
C61' | 0.6546 (1) | 0.4782 (2) | −0.1293 (3) | 0.014 (1) | |
C62' | 0.6880 (1) | 0.3763 (2) | −0.0037 (3) | 0.015 (1) | |
C63' | 0.7311 (1) | 0.3312 (2) | 0.0531 (3) | 0.016 (1) | |
C64' | 0.7716 (1) | 0.3684 (2) | 0.1432 (2) | 0.015 (1) | |
C65' | 0.8339 (1) | 0.4587 (2) | 0.1872 (2) | 0.014 (1) | |
N63' | 0.7773 (1) | 0.4795 (2) | −0.1277 (2) | 0.015 (1) | |
C66' | 0.7907 (1) | 0.4478 (2) | −0.1888 (2) | 0.013 (1) | |
O61' | 0.8050 (1) | 0.4180 (1) | −0.2522 (2) | 0.022 (1) | |
CL1 | 0.6209 (1) | 0.1878 (1) | −0.0222 (1) | 0.013 (1) | |
O12 | 0.6244 (1) | 0.1122 (1) | −0.0031 (2) | 0.017 (1) | |
O13 | 0.6337 (1) | 0.2256 (1) | 0.0815 (2) | 0.026 (1) | |
O14 | 0.6520 (1) | 0.2060 (1) | −0.0792 (2) | 0.025 (1) | |
O15 | 0.5736 (1) | 0.2051 (2) | −0.0929 (2) | 0.025 (1) | |
CL2 | 0.6195 (1) | 0.6920 (1) | −0.0242 (1) | 0.014 (1) | |
O22 | 0.6309 (1) | 0.6209 (1) | 0.0172 (3) | 0.039 (1) | |
O23 | 0.6306 (1) | 0.7417 (1) | 0.0660 (2) | 0.030 (1) | |
O24 | 0.6453 (1) | 0.7078 (1) | −0.0947 (2) | 0.022 (1) | |
O25 | 0.5701 (1) | 0.6948 (2) | −0.0899 (3) | 0.035 (1) | |
CL3 | 0.6281 (1) | 0.9362 (1) | 0.5243 (1) | 0.012 (1) | |
O32 | 0.6215 (1) | 0.8624 (1) | 0.4908 (2) | 0.022 (1) | |
O33 | 0.6161 (1) | 0.9795 (1) | 0.4265 (2) | 0.028 (1) | |
O34 | 0.5975 (1) | 0.9529 (1) | 0.5833 (2) | 0.021 (1) | |
O35 | 0.6762 (1) | 0.9482 (2) | 0.5955 (2) | 0.024 (1) | |
CL4 | 0.6320 (1) | 0.4411 (1) | 0.5276 (1) | 0.012 (1) | |
O42 | 0.6213 (1) | 0.3682 (1) | 0.4947 (2) | 0.028 (1) | |
O43 | 0.6208 (1) | 0.4843 (2) | 0.4302 (2) | 0.039 (1) | |
O44 | 0.6046 (1) | 0.4628 (1) | 0.5917 (2) | 0.025 (1) | |
O45 | 0.6813 (1) | 0.4473 (2) | 0.5935 (2) | 0.028 (1) | |
H1N11 | 0.4775 | 0.1219 | −0.0830 | 0.013 | |
H1N12 | 0.5797 | 0.0561 | 0.0499 | 0.013 | |
H1C11 | 0.4014 | 0.1300 | −0.1017 | 0.020 | |
H2C11 | 0.4078 | 0.0708 | −0.0048 | 0.014 | |
H1C12 | 0.4738 | 0.1240 | 0.1343 | 0.014 | |
H2C12 | 0.4690 | 0.1921 | 0.0529 | 0.019 | |
H1C13 | 0.5441 | 0.1944 | 0.1824 | 0.021 | |
H2C13 | 0.5477 | 0.1700 | 0.0636 | 0.018 | |
H1C14 | 0.5990 | 0.1067 | 0.2230 | 0.022 | |
H2C14 | 0.5526 | 0.0720 | 0.2369 | 0.016 | |
H1C15 | 0.5836 | −0.0439 | 0.2175 | 0.017 | |
H2C15 | 0.6268 | −0.0164 | 0.1821 | 0.021 | |
H1N21 | 0.4557 | 0.5940 | −0.1346 | 0.015 | |
H1N22 | 0.5638 | 0.5905 | 0.0294 | 0.014 | |
H1C21 | 0.3807 | 0.5655 | −0.1747 | 0.025 | |
H2C21 | 0.3923 | 0.5245 | −0.0558 | 0.018 | |
H1C22 | 0.4407 | 0.6165 | 0.0675 | 0.016 | |
H2C22 | 0.4224 | 0.6675 | −0.0427 | 0.024 | |
H1C23 | 0.4893 | 0.7191 | 0.0786 | 0.025 | |
H2C23 | 0.5032 | 0.6839 | −0.0215 | 0.021 | |
H1C24 | 0.5620 | 0.6687 | 0.1612 | 0.024 | |
H2C24 | 0.5250 | 0.6195 | 0.1935 | 0.016 | |
H1C25 | 0.5784 | 0.5211 | 0.2345 | 0.019 | |
H2C25 | 0.6176 | 0.5609 | 0.1965 | 0.025 | |
H1N31 | 0.4556 | 0.3430 | 0.3669 | 0.011 | |
H1N32 | 0.5600 | 0.3528 | 0.5493 | 0.011 | |
H1C31 | 0.3815 | 0.3014 | 0.3139 | 0.015 | |
H2C31 | 0.3932 | 0.2574 | 0.4303 | 0.012 | |
H1C32 | 0.4308 | 0.3519 | 0.5589 | 0.011 | |
H2C32 | 0.4132 | 0.4054 | 0.4517 | 0.016 | |
H1C33 | 0.4740 | 0.4623 | 0.5870 | 0.017 | |
H2C33 | 0.4946 | 0.4351 | 0.4931 | 0.015 | |
H1C34 | 0.5478 | 0.4202 | 0.6840 | 0.017 | |
H2C34 | 0.5114 | 0.3613 | 0.6988 | 0.012 | |
H1C35 | 0.5733 | 0.2762 | 0.7487 | 0.013 | |
H2C35 | 0.6120 | 0.3241 | 0.7203 | 0.016 | |
H1N31' | 0.5493 | 0.1594 | 0.6460 | 0.011 | |
H1N32' | 0.4449 | 0.1488 | 0.4596 | 0.011 | |
H1C31' | 0.6117 | 0.2428 | 0.5800 | 0.012 | |
H2C31' | 0.6232 | 0.2001 | 0.6975 | 0.015 | |
H1C32' | 0.5909 | 0.0951 | 0.5630 | 0.016 | |
H2C32' | 0.5749 | 0.1483 | 0.4556 | 0.011 | |
H1C33' | 0.5091 | 0.0664 | 0.5162 | 0.015 | |
H2C33' | 0.5307 | 0.0392 | 0.4241 | 0.017 | |
H1C34' | 0.4957 | 0.1428 | 0.3145 | 0.012 | |
H2C34' | 0.4582 | 0.0837 | 0.3228 | 0.017 | |
H1C35' | 0.3937 | 0.1784 | 0.2872 | 0.016 | |
H2C35' | 0.4327 | 0.2277 | 0.2624 | 0.013 | |
H1N41 | 0.7980 | 0.3384 | 0.6436 | 0.015 | |
H1N42 | 0.6903 | 0.3459 | 0.4770 | 0.013 | |
H1C41 | 0.8719 | 0.3023 | 0.6797 | 0.024 | |
H2C41 | 0.8576 | 0.2638 | 0.5575 | 0.018 | |
H1C42 | 0.8135 | 0.3610 | 0.4420 | 0.018 | |
H2C42 | 0.8344 | 0.4098 | 0.5549 | 0.026 | |
H1C43 | 0.7705 | 0.4688 | 0.4370 | 0.025 | |
H2C43 | 0.7544 | 0.4348 | 0.5342 | 0.019 | |
H1C44 | 0.6954 | 0.4255 | 0.3513 | 0.021 | |
H2C44 | 0.7304 | 0.3742 | 0.3153 | 0.017 | |
H1C45 | 0.6734 | 0.2814 | 0.2661 | 0.017 | |
H2C45 | 0.6358 | 0.3238 | 0.3063 | 0.021 | |
H1N51 | 0.7742 | 0.8701 | 0.5894 | 0.016 | |
H1N52 | 0.6717 | 0.8107 | 0.4478 | 0.015 | |
H1C51 | 0.8512 | 0.8733 | 0.6161 | 0.029 | |
H2C51 | 0.8444 | 0.8153 | 0.5166 | 0.021 | |
H1C52 | 0.7811 | 0.8743 | 0.3750 | 0.021 | |
H2C52 | 0.7871 | 0.9413 | 0.4598 | 0.030 | |
H1C53 | 0.7129 | 0.9488 | 0.3283 | 0.033 | |
H2C53 | 0.7074 | 0.9226 | 0.4440 | 0.023 | |
H1C54 | 0.6554 | 0.8644 | 0.2790 | 0.030 | |
H2C54 | 0.7014 | 0.8281 | 0.2650 | 0.020 | |
H1C55 | 0.6678 | 0.7132 | 0.2757 | 0.021 | |
H2C55 | 0.6242 | 0.7417 | 0.3089 | 0.029 | |
H1N61 | 0.7990 | 0.5910 | 0.1436 | 0.013 | |
H1N62 | 0.6940 | 0.6019 | −0.0413 | 0.013 | |
H1C61 | 0.8724 | 0.5501 | 0.1941 | 0.019 | |
H2C61 | 0.8602 | 0.5062 | 0.0770 | 0.015 | |
H1C62 | 0.8233 | 0.6018 | −0.0483 | 0.014 | |
H2C62 | 0.8400 | 0.6552 | 0.0596 | 0.020 | |
H1C63 | 0.7805 | 0.7112 | −0.0794 | 0.021 | |
H2C63 | 0.7591 | 0.6863 | 0.0140 | 0.018 | |
H1C64 | 0.7062 | 0.6685 | −0.1761 | 0.020 | |
H2C64 | 0.7427 | 0.6098 | −0.1904 | 0.015 | |
H1C65 | 0.6794 | 0.5259 | −0.2425 | 0.015 | |
H2C65 | 0.6416 | 0.5746 | −0.2121 | 0.019 | |
H1N61' | 0.7033 | 0.4084 | −0.1359 | 0.013 | |
H1N62' | 0.8079 | 0.3981 | 0.0480 | 0.013 | |
H1C61' | 0.6417 | 0.4946 | −0.0722 | 0.015 | |
H2C61' | 0.6300 | 0.4505 | −0.1891 | 0.019 | |
H1C62' | 0.6620 | 0.3450 | −0.0519 | 0.020 | |
H2C62' | 0.6785 | 0.3989 | 0.0554 | 0.014 | |
H1C63' | 0.7427 | 0.3138 | −0.0058 | 0.018 | |
H2C63' | 0.7215 | 0.2899 | 0.0884 | 0.021 | |
H1C64' | 0.7594 | 0.3915 | 0.1972 | 0.015 | |
H2C64' | 0.7957 | 0.3324 | 0.1833 | 0.020 | |
H1C65' | 0.8610 | 0.4255 | 0.2171 | 0.019 | |
H2C65' | 0.8237 | 0.4741 | 0.2495 | 0.015 | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0085 (3) | 0.0061 (3) | 0.0067 (3) | 0.0007 (2) | 0.0037 (3) | 0.0009 (2) |
Mn2 | 0.0076 (3) | 0.0069 (3) | 0.0075 (3) | 0.0010 (2) | 0.0044 (3) | 0.0020 (2) |
Mn3 | 0.0072 (3) | 0.0050 (2) | 0.0064 (3) | −0.0010 (2) | 0.0033 (2) | 0.0009 (2) |
Mn4 | 0.0073 (3) | 0.0086 (3) | 0.0081 (3) | −0.0013 (2) | 0.0030 (2) | −0.0010 (2) |
Mn5 | 0.0073 (3) | 0.0077 (3) | 0.0063 (3) | 0.0006 (2) | 0.0020 (2) | 0.0004 (2) |
Mn6 | 0.0085 (3) | 0.0081 (3) | 0.0081 (3) | 0.0003 (2) | 0.0034 (2) | 0.0002 (2) |
N11 | 0.0126 (4) | 0.0090 (3) | 0.0112 (4) | 0.0014 (3) | 0.0066 (3) | 0.0020 (3) |
N12 | 0.0114 (4) | 0.0113 (4) | 0.0109 (4) | 0.0007 (3) | 0.0045 (3) | −0.0006 (3) |
C11 | 0.011 (1) | 0.012 (1) | 0.018 (1) | 0.004 (1) | 0.005 (1) | 0.001 (1) |
C12 | 0.018 (1) | 0.010 (1) | 0.017 (1) | 0.001 (1) | 0.009 (1) | −0.003 (1) |
C13 | 0.016 (1) | 0.011 (1) | 0.021 (1) | −0.002 (1) | 0.008 (1) | −0.005 (1) |
C14 | 0.016 (1) | 0.016 (1) | 0.013 (1) | −0.001 (1) | 0.004 (1) | −0.006 (1) |
C15 | 0.013 (1) | 0.016 (1) | 0.014 (1) | 0.004 (1) | 0.001 (1) | 0.001 (1) |
N13 | 0.019 (1) | 0.014 (1) | 0.013 (1) | 0.000 (1) | 0.010 (1) | 0.002 (1) |
C16 | 0.021 (1) | 0.010 (1) | 0.014 (1) | 0.003 (1) | 0.010 (1) | 0.002 (1) |
O11 | 0.042 (1) | 0.021 (1) | 0.025 (1) | 0.003 (1) | 0.025 (1) | 0.009 (1) |
N21 | 0.013 (1) | 0.013 (1) | 0.013 (1) | 0.004 (1) | 0.007 (1) | 0.005 (1) |
N22 | 0.012 (1) | 0.014 (1) | 0.012 (1) | −0.001 (1) | 0.007 (1) | −0.001 (1) |
C21 | 0.010 (1) | 0.022 (1) | 0.020 (1) | 0.004 (1) | 0.004 (1) | 0.003 (1) |
C22 | 0.021 (1) | 0.012 (1) | 0.023 (1) | 0.006 (1) | 0.014 (1) | 0.002 (1) |
C23 | 0.025 (1) | 0.009 (1) | 0.026 (1) | 0.001 (1) | 0.017 (1) | 0.000 (1) |
C24 | 0.021 (1) | 0.014 (1) | 0.019 (1) | −0.004 (1) | 0.013 (1) | −0.006 (1) |
C25 | 0.012 (1) | 0.024 (1) | 0.014 (1) | 0.000 (1) | 0.002 (1) | −0.001 (1) |
N23 | 0.019 (1) | 0.015 (1) | 0.013 (1) | −0.000 (1) | 0.011 (1) | 0.002 (1) |
C26 | 0.019 (1) | 0.011 (1) | 0.014 (1) | 0.002 (1) | 0.010 (1) | 0.002 (1) |
O21 | 0.041 (1) | 0.023 (1) | 0.022 (1) | 0.001 (1) | 0.024 (1) | 0.009 (1) |
N31 | 0.010 (1) | 0.008 (1) | 0.009 (1) | −0.001 (1) | 0.005 (1) | 0.002 (1) |
N32 | 0.010 (1) | 0.009 (1) | 0.010 (1) | −0.001 (1) | 0.004 (1) | 0.000 (1) |
C31 | 0.009 (1) | 0.010 (1) | 0.014 (1) | −0.001 (1) | 0.003 (1) | 0.000 (1) |
C32 | 0.012 (1) | 0.010 (1) | 0.015 (1) | 0.001 (1) | 0.006 (1) | −0.002 (1) |
C33 | 0.012 (1) | 0.008 (1) | 0.018 (1) | 0.000 (1) | 0.005 (1) | −0.002 (1) |
C34 | 0.013 (1) | 0.011 (1) | 0.014 (1) | 0.000 (1) | 0.005 (1) | −0.004 (1) |
C35 | 0.011 (1) | 0.012 (1) | 0.011 (1) | 0.000 (1) | 0.001 (1) | −0.001 (1) |
N33 | 0.016 (1) | 0.014 (1) | 0.012 (1) | −0.001 (1) | 0.008 (1) | 0.002 (1) |
C36 | 0.013 (1) | 0.012 (1) | 0.011 (1) | 0.002 (1) | 0.005 (1) | 0.003 (1) |
O31 | 0.028 (1) | 0.025 (1) | 0.019 (1) | 0.002 (1) | 0.016 (1) | 0.012 (1) |
N31' | 0.010 (1) | 0.008 (1) | 0.009 (1) | −0.001 (1) | 0.005 (1) | 0.002 (1) |
N32' | 0.009 (1) | 0.009 (1) | 0.010 (1) | −0.001 (1) | 0.004 (1) | 0.000 (1) |
C31' | 0.009 (1) | 0.010 (1) | 0.014 (1) | −0.001 (1) | 0.003 (1) | 0.000 (1) |
C32' | 0.012 (1) | 0.010 (1) | 0.015 (1) | 0.001 (1) | 0.006 (1) | −0.002 (1) |
C33' | 0.012 (1) | 0.008 (1) | 0.018 (1) | 0.000 (1) | 0.005 (1) | −0.002 (1) |
C34' | 0.013 (1) | 0.011 (1) | 0.013 (1) | 0.000 (1) | 0.005 (1) | −0.004 (1) |
C35' | 0.011 (1) | 0.012 (1) | 0.010 (1) | 0.000 (1) | 0.001 (1) | −0.001 (1) |
N33' | 0.016 (1) | 0.014 (1) | 0.011 (1) | −0.001 (1) | 0.008 (1) | 0.002 (1) |
C36' | 0.012 (1) | 0.012 (1) | 0.011 (1) | 0.002 (1) | 0.005 (1) | 0.003 (1) |
O31' | 0.027 (1) | 0.026 (1) | 0.019 (1) | 0.002 (1) | 0.015 (1) | 0.011 (1) |
N41 | 0.011 (1) | 0.014 (1) | 0.014 (1) | −0.003 (1) | 0.006 (1) | −0.004 (1) |
N42 | 0.012 (1) | 0.014 (1) | 0.009 (1) | 0.001 (1) | 0.005 (1) | 0.000 (1) |
C41 | 0.009 (1) | 0.021 (1) | 0.020 (1) | −0.002 (1) | 0.003 (1) | −0.005 (1) |
C42 | 0.019 (1) | 0.014 (1) | 0.025 (1) | −0.007 (1) | 0.013 (1) | −0.002 (1) |
C43 | 0.025 (1) | 0.011 (1) | 0.024 (1) | −0.002 (1) | 0.014 (1) | 0.000 (1) |
C44 | 0.024 (1) | 0.014 (1) | 0.015 (1) | 0.003 (1) | 0.011 (1) | 0.004 (1) |
C45 | 0.012 (1) | 0.021 (1) | 0.011 (1) | 0.003 (1) | 0.001 (1) | −0.002 (1) |
N43 | 0.017 (1) | 0.016 (1) | 0.013 (1) | 0.001 (1) | 0.008 (1) | 0.000 (1) |
C46 | 0.013 (1) | 0.012 (1) | 0.011 (1) | 0.002 (1) | 0.004 (1) | 0.002 (1) |
O41 | 0.030 (1) | 0.024 (1) | 0.016 (1) | 0.006 (1) | 0.013 (1) | −0.002 (1) |
N51 | 0.017 (1) | 0.012 (1) | 0.015 (1) | −0.003 (1) | 0.009 (1) | −0.003 (1) |
N52 | 0.012 (1) | 0.019 (1) | 0.009 (1) | 0.004 (1) | 0.003 (1) | 0.000 (1) |
C51 | 0.013 (1) | 0.023 (1) | 0.024 (1) | −0.008 (1) | 0.009 (1) | −0.008 (1) |
C52 | 0.034 (1) | 0.012 (1) | 0.025 (1) | −0.001 (1) | 0.020 (1) | 0.003 (1) |
C53 | 0.037 (1) | 0.015 (1) | 0.022 (1) | 0.011 (1) | 0.017 (1) | 0.008 (1) |
C54 | 0.027 (1) | 0.024 (1) | 0.011 (1) | 0.013 (1) | 0.007 (1) | 0.008 (1) |
C55 | 0.011 (1) | 0.030 (1) | 0.014 (1) | −0.001 (1) | 0.000 (1) | −0.007 (1) |
N53 | 0.017 (1) | 0.016 (1) | 0.011 (1) | 0.002 (1) | 0.007 (1) | 0.000 (1) |
C56 | 0.014 (1) | 0.012 (1) | 0.010 (1) | 0.000 (1) | 0.004 (1) | 0.001 (1) |
O51 | 0.030 (1) | 0.022 (1) | 0.018 (1) | 0.003 (1) | 0.015 (1) | −0.005 (1) |
N61 | 0.012 (1) | 0.012 (1) | 0.012 (1) | 0.000 (1) | 0.005 (1) | −0.001 (1) |
N62 | 0.012 (1) | 0.012 (1) | 0.011 (1) | 0.001 (1) | 0.005 (1) | 0.001 (1) |
C61 | 0.010 (1) | 0.016 (1) | 0.016 (1) | 0.000 (1) | 0.003 (1) | 0.000 (1) |
C62 | 0.015 (1) | 0.013 (1) | 0.019 (1) | −0.003 (1) | 0.008 (1) | 0.001 (1) |
C63 | 0.017 (1) | 0.011 (1) | 0.021 (1) | 0.000 (1) | 0.008 (1) | 0.002 (1) |
C64 | 0.017 (1) | 0.014 (1) | 0.015 (1) | 0.001 (1) | 0.007 (1) | 0.005 (1) |
C65 | 0.012 (1) | 0.017 (1) | 0.011 (1) | 0.001 (1) | 0.002 (1) | 0.001 (1) |
N63 | 0.017 (1) | 0.016 (1) | 0.013 (1) | 0.001 (1) | 0.008 (1) | −0.001 (1) |
C66 | 0.012 (1) | 0.014 (1) | 0.011 (1) | −0.001 (1) | 0.004 (1) | −0.000 (1) |
O61 | 0.025 (1) | 0.027 (1) | 0.017 (1) | −0.001 (1) | 0.012 (1) | −0.008 (1) |
N61' | 0.012 (1) | 0.012 (1) | 0.012 (1) | 0.000 (1) | 0.005 (1) | −0.001 (1) |
N62' | 0.012 (1) | 0.012 (1) | 0.011 (1) | 0.001 (1) | 0.005 (1) | 0.001 (1) |
C61' | 0.010 (1) | 0.016 (1) | 0.016 (1) | 0.000 (1) | 0.003 (1) | 0.000 (1) |
C62' | 0.015 (1) | 0.013 (1) | 0.019 (1) | −0.003 (1) | 0.008 (1) | 0.001 (1) |
C63' | 0.017 (1) | 0.011 (1) | 0.021 (1) | 0.000 (1) | 0.008 (1) | 0.002 (1) |
C64' | 0.017 (1) | 0.014 (1) | 0.015 (1) | 0.000 (1) | 0.007 (1) | 0.005 (1) |
C65' | 0.012 (1) | 0.017 (1) | 0.012 (1) | 0.001 (1) | 0.002 (1) | 0.001 (1) |
N63' | 0.017 (1) | 0.016 (1) | 0.013 (1) | 0.001 (1) | 0.008 (1) | −0.001 (1) |
C66' | 0.012 (1) | 0.014 (1) | 0.012 (1) | −0.001 (1) | 0.004 (1) | 0.000 (1) |
O61' | 0.026 (1) | 0.026 (1) | 0.019 (1) | 0.000 (1) | 0.013 (1) | −0.008 (1) |
CL1 | 0.013 (1) | 0.012 (1) | 0.016 (1) | 0.002 (1) | 0.007 (1) | 0.001 (1) |
O12 | 0.022 (1) | 0.013 (1) | 0.022 (1) | 0.004 (1) | 0.013 (1) | 0.004 (1) |
O13 | 0.029 (1) | 0.025 (1) | 0.024 (1) | −0.002 (1) | 0.011 (1) | −0.010 (1) |
O14 | 0.032 (1) | 0.016 (1) | 0.041 (1) | −0.001 (1) | 0.028 (1) | 0.001 (1) |
O15 | 0.019 (1) | 0.029 (1) | 0.025 (1) | 0.012 (1) | 0.005 (1) | 0.004 (1) |
CL2 | 0.015 (1) | 0.012 (1) | 0.018 (1) | 0.001 (1) | 0.009 (1) | 0.003 (1) |
O22 | 0.047 (1) | 0.018 (1) | 0.065 (1) | 0.011 (1) | 0.037 (1) | 0.021 (1) |
O23 | 0.037 (1) | 0.035 (1) | 0.025 (1) | −0.006 (1) | 0.018 (1) | −0.011 (1) |
O24 | 0.029 (1) | 0.019 (1) | 0.028 (1) | −0.001 (1) | 0.022 (1) | 0.001 (1) |
O25 | 0.013 (1) | 0.036 (1) | 0.050 (1) | −0.002 (1) | 0.007 (1) | −0.007 (1) |
CL3 | 0.012 (1) | 0.011 (1) | 0.013 (1) | −0.002 (1) | 0.007 (1) | 0.000 (1) |
O32 | 0.029 (1) | 0.014 (1) | 0.026 (1) | −0.005 (1) | 0.014 (1) | −0.007 (1) |
O33 | 0.036 (1) | 0.028 (1) | 0.021 (1) | −0.002 (1) | 0.011 (1) | 0.012 (1) |
O34 | 0.020 (1) | 0.023 (1) | 0.025 (1) | 0.001 (1) | 0.015 (1) | −0.003 (1) |
O35 | 0.013 (1) | 0.032 (1) | 0.025 (1) | −0.008 (1) | 0.006 (1) | −0.002 (1) |
CL4 | 0.014 (1) | 0.012 (1) | 0.013 (1) | 0.000 (1) | 0.008 (1) | 0.002 (1) |
O42 | 0.037 (1) | 0.018 (1) | 0.032 (1) | −0.006 (1) | 0.017 (1) | −0.011 (1) |
O43 | 0.046 (1) | 0.044 (1) | 0.028 (1) | 0.003 (1) | 0.015 (1) | 0.023 (1) |
O44 | 0.027 (1) | 0.024 (1) | 0.033 (1) | 0.006 (1) | 0.021 (1) | −0.002 (1) |
O45 | 0.014 (1) | 0.035 (1) | 0.034 (1) | −0.005 (1) | 0.008 (1) | 0.003 (1) |
H1N11 | 0.019 | 0.010 | 0.014 | 0.002 | 0.009 | 0.004 |
H1N12 | 0.013 | 0.013 | 0.016 | −0.002 | 0.008 | −0.002 |
H1C11 | 0.018 | 0.017 | 0.023 | 0.010 | 0.007 | 0.003 |
H2C11 | 0.010 | 0.014 | 0.021 | 0.001 | 0.007 | −0.001 |
H1C12 | 0.016 | 0.013 | 0.015 | 0.001 | 0.009 | −0.004 |
H2C12 | 0.026 | 0.011 | 0.024 | 0.004 | 0.014 | −0.002 |
H1C13 | 0.023 | 0.015 | 0.027 | −0.005 | 0.012 | −0.010 |
H2C13 | 0.020 | 0.011 | 0.026 | −0.004 | 0.013 | −0.004 |
H1C14 | 0.018 | 0.026 | 0.019 | −0.004 | 0.004 | −0.011 |
H2C14 | 0.018 | 0.018 | 0.009 | 0.002 | 0.003 | −0.004 |
H1C15 | 0.018 | 0.017 | 0.012 | 0.007 | 0.001 | 0.004 |
H2C15 | 0.012 | 0.027 | 0.020 | 0.004 | 0.000 | −0.002 |
H1N21 | 0.020 | 0.015 | 0.014 | 0.007 | 0.009 | 0.008 |
H1N22 | 0.016 | 0.014 | 0.017 | −0.004 | 0.012 | −0.002 |
H1C21 | 0.014 | 0.036 | 0.023 | 0.012 | 0.003 | 0.006 |
H2C21 | 0.009 | 0.022 | 0.024 | 0.001 | 0.007 | 0.000 |
H1C22 | 0.017 | 0.013 | 0.022 | 0.003 | 0.013 | −0.001 |
H2C22 | 0.029 | 0.019 | 0.031 | 0.014 | 0.018 | 0.007 |
H1C23 | 0.038 | 0.010 | 0.037 | 0.000 | 0.027 | −0.002 |
H2C23 | 0.032 | 0.009 | 0.029 | 0.001 | 0.021 | 0.003 |
H1C24 | 0.029 | 0.021 | 0.028 | −0.011 | 0.019 | −0.013 |
H2C24 | 0.020 | 0.017 | 0.015 | −0.003 | 0.010 | −0.006 |
H1C25 | 0.015 | 0.027 | 0.011 | 0.002 | 0.000 | 0.001 |
H2C25 | 0.013 | 0.037 | 0.021 | −0.006 | 0.003 | −0.008 |
H1N31 | 0.014 | 0.010 | 0.011 | 0.001 | 0.006 | 0.004 |
H1N32 | 0.012 | 0.009 | 0.014 | −0.003 | 0.007 | 0.000 |
H1C31 | 0.011 | 0.018 | 0.015 | 0.003 | 0.002 | 0.000 |
H2C31 | 0.008 | 0.011 | 0.017 | −0.003 | 0.004 | −0.002 |
H1C32 | 0.010 | 0.012 | 0.014 | 0.000 | 0.005 | −0.004 |
H2C32 | 0.016 | 0.013 | 0.018 | 0.005 | 0.007 | 0.000 |
H1C33 | 0.017 | 0.009 | 0.024 | 0.001 | 0.007 | −0.004 |
H2C33 | 0.017 | 0.007 | 0.021 | −0.001 | 0.008 | 0.001 |
H1C34 | 0.016 | 0.014 | 0.020 | −0.003 | 0.007 | −0.009 |
H2C34 | 0.012 | 0.014 | 0.010 | 0.002 | 0.003 | −0.004 |
H1C35 | 0.012 | 0.015 | 0.008 | 0.003 | 0.001 | 0.000 |
H2C35 | 0.012 | 0.018 | 0.016 | −0.002 | 0.002 | −0.006 |
H1N31' | 0.014 | 0.010 | 0.010 | 0.001 | 0.006 | 0.004 |
H1N32' | 0.012 | 0.009 | 0.014 | −0.003 | 0.007 | 0.000 |
H1C31' | 0.008 | 0.011 | 0.017 | −0.003 | 0.004 | −0.002 |
H2C31' | 0.011 | 0.018 | 0.015 | 0.003 | 0.002 | 0.000 |
H1C32' | 0.016 | 0.013 | 0.018 | 0.005 | 0.007 | 0.000 |
H2C32' | 0.010 | 0.012 | 0.014 | 0.000 | 0.006 | −0.004 |
H1C33' | 0.017 | 0.007 | 0.021 | −0.001 | 0.008 | 0.001 |
H2C33' | 0.017 | 0.009 | 0.024 | 0.001 | 0.007 | −0.004 |
H1C34' | 0.012 | 0.014 | 0.010 | 0.002 | 0.003 | −0.004 |
H2C34' | 0.016 | 0.014 | 0.020 | −0.002 | 0.007 | −0.009 |
H1C35' | 0.012 | 0.018 | 0.015 | −0.002 | 0.002 | −0.006 |
H2C35' | 0.013 | 0.015 | 0.008 | 0.003 | 0.001 | 0.001 |
H1N41 | 0.015 | 0.015 | 0.014 | −0.004 | 0.005 | −0.006 |
H1N42 | 0.015 | 0.015 | 0.011 | 0.003 | 0.007 | 0.000 |
H1C41 | 0.011 | 0.033 | 0.026 | −0.006 | 0.002 | −0.009 |
H2C41 | 0.008 | 0.022 | 0.023 | −0.001 | 0.006 | −0.003 |
H1C42 | 0.018 | 0.015 | 0.026 | −0.004 | 0.014 | 0.001 |
H2C42 | 0.026 | 0.021 | 0.035 | −0.014 | 0.016 | −0.006 |
H1C43 | 0.039 | 0.012 | 0.034 | −0.003 | 0.023 | 0.001 |
H2C43 | 0.027 | 0.011 | 0.023 | −0.002 | 0.013 | −0.002 |
H1C44 | 0.032 | 0.019 | 0.019 | 0.009 | 0.016 | 0.008 |
H2C44 | 0.024 | 0.016 | 0.015 | 0.003 | 0.011 | 0.005 |
H1C45 | 0.015 | 0.023 | 0.010 | 0.003 | 0.000 | −0.003 |
H2C45 | 0.015 | 0.032 | 0.014 | 0.009 | 0.002 | 0.001 |
H1N51 | 0.021 | 0.012 | 0.017 | −0.003 | 0.011 | −0.005 |
H1N52 | 0.013 | 0.022 | 0.011 | 0.007 | 0.005 | 0.001 |
H1C51 | 0.023 | 0.033 | 0.034 | −0.018 | 0.015 | −0.016 |
H2C51 | 0.013 | 0.025 | 0.027 | −0.007 | 0.011 | −0.007 |
H1C52 | 0.032 | 0.014 | 0.024 | −0.001 | 0.020 | 0.004 |
H2C52 | 0.052 | 0.014 | 0.038 | −0.008 | 0.032 | −0.001 |
H1C53 | 0.059 | 0.019 | 0.031 | 0.018 | 0.028 | 0.014 |
H2C53 | 0.038 | 0.014 | 0.024 | 0.012 | 0.018 | 0.007 |
H1C54 | 0.033 | 0.041 | 0.014 | 0.023 | 0.007 | 0.012 |
H2C54 | 0.027 | 0.024 | 0.009 | 0.011 | 0.006 | 0.007 |
H1C55 | 0.014 | 0.031 | 0.013 | −0.001 | −0.001 | −0.009 |
H2C55 | 0.011 | 0.051 | 0.019 | 0.002 | −0.001 | −0.009 |
H1N61 | 0.015 | 0.014 | 0.013 | −0.002 | 0.007 | −0.004 |
H1N62 | 0.014 | 0.012 | 0.014 | 0.003 | 0.008 | 0.001 |
H1C61 | 0.012 | 0.025 | 0.018 | −0.004 | 0.003 | −0.002 |
H2C61 | 0.009 | 0.016 | 0.018 | 0.002 | 0.004 | 0.002 |
H1C62 | 0.013 | 0.015 | 0.017 | −0.001 | 0.008 | 0.004 |
H2C62 | 0.020 | 0.018 | 0.024 | −0.008 | 0.010 | −0.001 |
H1C63 | 0.024 | 0.012 | 0.029 | −0.001 | 0.013 | 0.004 |
H2C63 | 0.021 | 0.010 | 0.024 | 0.000 | 0.011 | 0.000 |
H1C64 | 0.022 | 0.018 | 0.022 | 0.005 | 0.011 | 0.010 |
H2C64 | 0.015 | 0.017 | 0.013 | 0.000 | 0.006 | 0.005 |
H1C65 | 0.014 | 0.020 | 0.010 | −0.001 | 0.001 | 0.000 |
H2C65 | 0.014 | 0.025 | 0.016 | 0.005 | 0.003 | 0.006 |
H1N61' | 0.015 | 0.013 | 0.013 | −0.002 | 0.007 | −0.004 |
H1N62' | 0.014 | 0.012 | 0.014 | 0.003 | 0.008 | 0.001 |
H1C61' | 0.009 | 0.016 | 0.018 | 0.002 | 0.004 | 0.002 |
H2C61' | 0.012 | 0.025 | 0.018 | −0.004 | 0.003 | −0.002 |
H1C62' | 0.020 | 0.018 | 0.024 | −0.008 | 0.010 | −0.001 |
H2C62' | 0.013 | 0.015 | 0.017 | −0.001 | 0.008 | 0.004 |
H1C63' | 0.021 | 0.010 | 0.024 | 0.000 | 0.011 | 0.000 |
H2C63' | 0.024 | 0.012 | 0.028 | −0.001 | 0.013 | 0.004 |
H1C64' | 0.015 | 0.017 | 0.012 | −0.001 | 0.006 | 0.005 |
H2C64' | 0.022 | 0.018 | 0.021 | 0.005 | 0.011 | 0.010 |
H1C65' | 0.014 | 0.025 | 0.016 | 0.005 | 0.003 | 0.006 |
H2C65' | 0.014 | 0.020 | 0.010 | −0.001 | 0.001 | 0.000 |
Geometric parameters (Å, º) top
Mn1—N11 | 2.041 (2) | CL4—O42 | 1.442 (1) |
Mn2—N21 | 2.032 (2) | CL4—O43 | 1.427 (1) |
Mn4—N41 | 2.033 (2) | CL4—O44 | 1.434 (1) |
Mn5—N51 | 2.037 (2) | CL4—O45 | 1.437 (1) |
Mn3—N31 | 2.049 (2) | N11—O31'v | 2.895 (3) |
Mn3—N31' | 2.044 (2) | N21—O31ii | 2.830 (3) |
Mn6—N61 | 2.044 (2) | N31—O21ii | 2.942 (3) |
Mn6—N61' | 2.050 (2) | N31'—O11vi | 2.896 (3) |
Mn1—N12 | 2.036 (2) | N41—O61'vi | 2.868 (3) |
Mn2—N22 | 2.039 (2) | N51—O61iv | 2.830 (3) |
Mn4—N42 | 2.039 (2) | N61—O51iv | 2.933 (3) |
Mn5—N52 | 2.040 (2) | N61'—O41v | 2.970 (3) |
Mn3—N32 | 2.041 (2) | N11—H1N11 | 1.000 |
Mn3—N32' | 2.037 (2) | N12—H1N12 | 1.000 |
Mn6—N62 | 2.042 (2) | C11—H1C11 | 1.000 |
Mn6—N62' | 2.041 (2) | C11—H2C11 | 1.000 |
Mn1—N13 | 2.144 (2) | C12—H1C12 | 1.000 |
Mn2—N23 | 2.155 (2) | C12—H2C12 | 1.000 |
Mn4—N43 | 2.153 (2) | C13—H1C13 | 1.000 |
Mn5—N53 | 2.147 (2) | C13—H2C13 | 1.000 |
Mn3—N33 | 2.144 (2) | C14—H1C14 | 1.000 |
Mn3—N33' | 2.142 (2) | C14—H2C14 | 1.000 |
Mn6—N63 | 2.144 (2) | C15—H1C15 | 1.000 |
Mn6—N63' | 2.148 (2) | C15—H2C15 | 1.000 |
N11—C11 | 1.482 (3) | N21—H1N21 | 1.000 |
N21—C21 | 1.477 (3) | N22—H1N22 | 1.000 |
N41—C41 | 1.481 (3) | C21—H1C21 | 1.000 |
N51—C51 | 1.481 (3) | C21—H2C21 | 1.000 |
N31—C31 | 1.484 (3) | C22—H1C22 | 1.000 |
N31'—C31' | 1.481 (3) | C22—H2C22 | 1.000 |
N61—C61 | 1.478 (3) | C23—H1C23 | 1.000 |
N61'—C61' | 1.485 (3) | C23—H2C23 | 1.000 |
N11—C12 | 1.479 (3) | C24—H1C24 | 1.000 |
N21—C22 | 1.478 (3) | C24—H2C24 | 1.000 |
N41—C42 | 1.478 (3) | C25—H1C25 | 1.000 |
N51—C52 | 1.483 (3) | C25—H2C25 | 1.000 |
N31—C32 | 1.479 (3) | N31—H1N31 | 1.000 |
N31'—C32' | 1.483 (3) | N32—H1N32 | 1.000 |
N61—C62 | 1.483 (3) | C31—H1C31 | 1.000 |
N61'—C62' | 1.482 (3) | C31—H2C31 | 1.000 |
N12—C14 | 1.480 (3) | C32—H1C32 | 1.000 |
N22—C24 | 1.481 (3) | C32—H2C32 | 1.000 |
N42—C44 | 1.480 (3) | C33—H1C33 | 1.000 |
N52—C54 | 1.477 (3) | C33—H2C33 | 1.000 |
N32—C34 | 1.475 (3) | C34—H1C34 | 1.000 |
N32'—C34' | 1.477 (3) | C34—H2C34 | 1.000 |
N62—C64 | 1.480 (3) | C35—H1C35 | 1.000 |
N62'—C64' | 1.477 (3) | C35—H2C35 | 1.000 |
N12—C15 | 1.491 (3) | N31'—H1N31' | 1.000 |
N22—C25 | 1.482 (3) | N32'—H1N32' | 1.000 |
N42—C45 | 1.482 (3) | C31'—H1C31' | 1.000 |
N52—C55 | 1.492 (3) | C31'—H2C31' | 1.000 |
N32—C35 | 1.489 (3) | C32'—H1C32' | 1.000 |
N32'—C35' | 1.492 (3) | C32'—H2C32' | 1.000 |
N62—C65 | 1.487 (3) | C33'—H1C33' | 1.000 |
N62'—C65' | 1.487 (3) | C33'—H2C33' | 1.000 |
C11—C15i | 1.502 (3) | C34'—H1C34' | 1.000 |
C21—C25ii | 1.508 (3) | C34'—H2C34' | 1.000 |
C41—C45iii | 1.513 (3) | C35'—H1C35' | 1.000 |
C51—C55iv | 1.499 (3) | C35'—H2C35' | 1.000 |
C31—C35' | 1.508 (3) | N41—H1N41 | 1.000 |
C31'—C35 | 1.510 (3) | N42—H1N42 | 1.000 |
C61—C65' | 1.513 (3) | C41—H1C41 | 1.000 |
C61'—C65 | 1.509 (3) | C41—H2C41 | 1.000 |
C12—C13 | 1.517 (3) | C42—H1C42 | 1.000 |
C22—C23 | 1.512 (3) | C42—H2C42 | 1.000 |
C42—C43 | 1.515 (3) | C43—H1C43 | 1.000 |
C52—C53 | 1.513 (3) | C43—H2C43 | 1.000 |
C32—C33 | 1.516 (3) | C44—H1C44 | 1.000 |
C32'—C33' | 1.516 (3) | C44—H2C44 | 1.000 |
C62—C63 | 1.519 (3) | C45—H1C45 | 1.000 |
C62'—C63' | 1.516 (3) | C45—H2C45 | 1.000 |
C13—C14 | 1.513 (3) | N51—H1N51 | 1.000 |
C23—C24 | 1.520 (3) | N52—H1N52 | 1.000 |
C43—C44 | 1.516 (3) | C51—H1C51 | 1.000 |
C53—C54 | 1.508 (3) | C51—H2C51 | 1.000 |
C33—C34 | 1.520 (3) | C52—H1C52 | 1.000 |
C33'—C34' | 1.518 (3) | C52—H2C52 | 1.000 |
C63—C64 | 1.522 (3) | C53—H1C53 | 1.000 |
C63'—C64' | 1.519 (3) | C53—H2C53 | 1.000 |
N13—C16 | 1.173 (3) | C54—H1C54 | 1.000 |
N23—C26 | 1.181 (3) | C54—H2C54 | 1.000 |
N43—C46 | 1.180 (3) | C55—H1C55 | 1.000 |
N53—C56 | 1.174 (3) | C55—H2C55 | 1.000 |
N33—C36 | 1.174 (3) | N61—H1N61 | 1.000 |
N33'—C36' | 1.171 (3) | N62—H1N62 | 1.000 |
N63—C66 | 1.172 (3) | C61—H1C61 | 1.000 |
N63'—C66' | 1.172 (3) | C61—H2C61 | 1.000 |
C16—O11 | 1.193 (3) | C62—H1C62 | 1.000 |
C26—O21 | 1.197 (3) | C62—H2C62 | 1.000 |
C46—O41 | 1.195 (3) | C63—H1C63 | 1.000 |
C56—O51 | 1.194 (3) | C63—H2C63 | 1.000 |
C36—O31 | 1.197 (2) | C64—H1C64 | 1.000 |
C36'—O31' | 1.202 (2) | C64—H2C64 | 1.000 |
C66—O61 | 1.199 (3) | C65—H1C65 | 1.000 |
C66'—O61' | 1.196 (3) | C65—H2C65 | 1.000 |
CL1—O12 | 1.448 (1) | N61'—H1N61' | 1.000 |
CL1—O13 | 1.429 (1) | N62'—H1N62' | 1.000 |
CL1—O14 | 1.439 (1) | C61'—H1C61' | 1.000 |
CL1—O15 | 1.435 (1) | C61'—H2C61' | 1.000 |
CL2—O22 | 1.441 (1) | C62'—H1C62' | 1.000 |
CL2—O23 | 1.427 (1) | C62'—H2C62' | 1.000 |
CL2—O24 | 1.433 (1) | C63'—H1C63' | 1.000 |
CL2—O25 | 1.436 (1) | C63'—H2C63' | 1.000 |
CL3—O32 | 1.449 (1) | C64'—H1C64' | 1.000 |
CL3—O33 | 1.431 (1) | C64'—H2C64' | 1.000 |
CL3—O34 | 1.439 (1) | C65'—H1C65' | 1.000 |
CL3—O35 | 1.435 (1) | C65'—H2C65' | 1.000 |
| | | |
N11—Mn1—N12 | 94.6 (1) | N12—C15—H2C15 | 109.8 (2) |
N11—Mn1—N12i | 85.4 (1) | C11i—C15—H1C15 | 109.8 (2) |
N11—Mn1—N13 | 89.8 (1) | C11i—C15—H2C15 | 109.8 (2) |
N11—Mn1—N13i | 90.2 (1) | H1C15—C15—H2C15 | 109.5 (2) |
N12—Mn1—N13 | 88.9 (1) | Mn2—N21—H1N21 | 106.4 (1) |
N12—Mn1—N13i | 91.1 (1) | C21—N21—H1N21 | 106.4 (2) |
N11—Mn1—N11i | 180.0 (2) | C22—N21—H1N21 | 106.4 (2) |
N12—Mn1—N12i | 180.0 (1) | Mn2—N22—H1N22 | 106.6 (1) |
N13—Mn1—N13i | 180.0 (2) | C24—N22—H1N22 | 106.6 (2) |
N21—Mn2—N22 | 94.3 (1) | C25—N22—H1N22 | 106.6 (2) |
N21—Mn2—N22ii | 85.7 (1) | N21—C21—H1C21 | 109.7 (2) |
N21—Mn2—N23 | 89.2 (1) | N21—C21—H2C21 | 109.7 (2) |
N21—Mn2—N23ii | 90.8 (1) | C25ii—C21—H1C21 | 109.7 (2) |
N22—Mn2—N23 | 88.6 (1) | C25ii—C21—H2C21 | 109.7 (2) |
N22—Mn2—N23ii | 91.4 (1) | H1C21—C21—H2C21 | 109.5 (2) |
N23—Mn2—N23ii | 180.0 (2) | N21—C22—H1C22 | 109.1 (2) |
N21—Mn2—N21ii | 180.0 (2) | N21—C22—H2C22 | 109.1 (2) |
N22—Mn2—N22ii | 180.0 (1) | C23—C22—H1C22 | 109.1 (2) |
N31—Mn3—N32 | 94.0 (1) | C23—C22—H2C22 | 109.1 (2) |
N31—Mn3—N33 | 88.6 (1) | H1C22—C22—H2C22 | 109.5 (3) |
N31—Mn3—N32' | 85.9 (1) | C22—C23—H1C23 | 107.8 (2) |
N31—Mn3—N33' | 91.4 (1) | C22—C23—H2C23 | 107.8 (2) |
N32—Mn3—N33 | 89.2 (1) | C24—C23—H1C23 | 107.8 (2) |
N32—Mn3—N31' | 86.0 (1) | C24—C23—H2C23 | 107.8 (2) |
N32—Mn3—N33' | 90.5 (1) | H1C23—C23—H2C23 | 109.5 (2) |
N33—Mn3—N31' | 91.4 (1) | N22—C24—H1C24 | 108.7 (2) |
N33—Mn3—N32' | 89.8 (1) | N22—C24—H2C24 | 108.7 (2) |
N31'—Mn3—N32' | 94.1 (1) | C23—C24—H1C24 | 108.7 (2) |
N31'—Mn3—N33' | 88.6 (1) | C23—C24—H2C24 | 108.7 (2) |
N32'—Mn3—N33' | 90.5 (1) | H1C24—C24—H2C24 | 109.5 (2) |
N31—Mn3—N31' | 180.0 (1) | N22—C25—H1C25 | 109.8 (2) |
N32—Mn3—N32' | 179.0 (1) | N22—C25—H2C25 | 109.8 (2) |
N33—Mn3—N33' | 179.7 (1) | C21ii—C25—H1C25 | 109.8 (2) |
N41—Mn4—N42 | 94.2 (1) | C21ii—C25—H2C25 | 109.8 (2) |
N41—Mn4—N42iii | 85.8 (1) | H1C25—C25—H2C25 | 109.5 (2) |
N41—Mn4—N43 | 88.9 (1) | Mn3—N31—H1N31 | 107.4 (1) |
N41—Mn4—N43iii | 91.1 (1) | C31—N31—H1N31 | 107.4 (2) |
N42—Mn4—N43 | 88.6 (1) | C32—N31—H1N31 | 107.4 (2) |
N42—Mn4—N43iii | 91.4 (1) | Mn3—N32—H1N32 | 107.5 (1) |
N41—Mn4—N41iii | 180.0 (1) | C34—N32—H1N32 | 107.5 (2) |
N42—Mn4—N42iii | 180.0 (2) | C35—N32—H1N32 | 107.5 (2) |
N43—Mn4—N43iii | 180.0 (2) | N31—C31—H1C31 | 109.9 (2) |
N51—Mn5—N52 | 93.6 (1) | N31—C31—H2C31 | 109.9 (2) |
N51—Mn5—N52iv | 86.4 (1) | C35'—C31—H1C31 | 109.9 (2) |
N51—Mn5—N53 | 89.8 (1) | C35'—C31—H2C31 | 109.9 (3) |
N51—Mn5—N53iv | 90.2 (1) | H1C31—C31—H2C31 | 109.5 (3) |
N52—Mn5—N53 | 88.6 (1) | N31—C32—H1C32 | 109.1 (2) |
N52—Mn5—N53iv | 91.4 (1) | N31—C32—H2C32 | 109.1 (2) |
N51—Mn5—N51iv | 180.0 (2) | C33—C32—H1C32 | 109.1 (2) |
N52—Mn5—N52iv | 180.0 (2) | C33—C32—H2C32 | 109.1 (2) |
N53—Mn5—N53iv | 180.0 (2) | H1C32—C32—H2C32 | 109.5 (3) |
N61—Mn6—N62 | 94.7 (1) | C32—C33—H1C33 | 107.9 (3) |
N61—Mn6—N63 | 89.1 (1) | C32—C33—H2C33 | 107.9 (3) |
N61—Mn6—N62' | 85.2 (1) | C34—C33—H1C33 | 107.9 (2) |
N61—Mn6—N63' | 91.2 (1) | C34—C33—H2C33 | 107.9 (3) |
N62—Mn6—N63 | 89.9 (1) | H1C33—C33—H2C33 | 109.5 (3) |
N62—Mn6—N61' | 85.4 (1) | N32—C34—H1C34 | 108.8 (2) |
N62—Mn6—N63' | 90.6 (1) | N32—C34—H2C34 | 108.8 (2) |
N63—Mn6—N61' | 90.8 (1) | C33—C34—H1C34 | 108.8 (2) |
N63—Mn6—N62' | 90.1 (1) | C33—C34—H2C34 | 108.8 (3) |
N61'—Mn6—N62' | 94.6 (1) | H1C34—C34—H2C34 | 109.5 (3) |
N61'—Mn6—N63' | 88.9 (1) | N32—C35—H1C35 | 109.6 (3) |
N62'—Mn6—N63' | 89.4 (1) | N32—C35—H2C35 | 109.6 (2) |
N61—Mn6—N61' | 179.8 (1) | C31'—C35—H1C35 | 109.6 (3) |
N62—Mn6—N62' | 179.9 (1) | C31'—C35—H2C35 | 109.6 (3) |
N63—Mn6—N63' | 179.4 (1) | H1C35—C35—H2C35 | 109.5 (2) |
Mn1—N11—C11 | 106.4 (1) | Mn3—N31'—H1N31' | 107.3 (1) |
Mn1—N11—C12 | 116.3 (1) | C31'—N31'—H1N31' | 107.3 (2) |
C11—N11—C12 | 111.3 (2) | C32'—N31'—H1N31' | 107.3 (2) |
Mn1—N12—C14 | 116.4 (2) | Mn3—N32'—H1N32' | 107.6 (1) |
Mn1—N12—C15 | 106.5 (1) | C34'—N32'—H1N32' | 107.6 (2) |
C14—N12—C15 | 113.0 (2) | C35'—N32'—H1N32' | 107.6 (2) |
N11—C11—C15i | 107.5 (2) | C35—C31'—H1C31' | 109.8 (3) |
N11—C12—C13 | 112.2 (2) | C35—C31'—H2C31' | 109.8 (2) |
C12—C13—C14 | 116.0 (2) | N31'—C31'—H1C31' | 109.8 (2) |
N12—C14—C13 | 111.8 (2) | N31'—C31'—H2C31' | 109.8 (2) |
N12—C15—C11i | 108.2 (2) | H1C31'—C31'—H2C31' | 109.5 (3) |
Mn1—N13—C16 | 160.4 (3) | N31'—C32'—H1C32' | 109.0 (2) |
N13—C16—O11 | 176.0 (4) | N31'—C32'—H2C32' | 109.0 (2) |
Mn2—N21—C21 | 107.0 (1) | C33'—C32'—H1C32' | 109.0 (2) |
Mn2—N21—C22 | 117.0 (2) | C33'—C32'—H2C32' | 109.0 (2) |
C21—N21—C22 | 112.9 (2) | H1C32'—C32'—H2C32' | 109.5 (3) |
Mn2—N22—C24 | 117.5 (2) | C32'—C33'—H1C33' | 108.2 (3) |
Mn2—N22—C25 | 106.1 (1) | C32'—C33'—H2C33' | 108.2 (3) |
C24—N22—C25 | 112.8 (2) | C34'—C33'—H1C33' | 108.2 (3) |
N21—C21—C25ii | 108.5 (2) | C34'—C33'—H2C33' | 108.2 (2) |
N21—C22—C23 | 111.0 (2) | H1C33'—C33'—H2C33' | 109.5 (3) |
C22—C23—C24 | 115.9 (2) | N32'—C34'—H1C34' | 108.8 (2) |
N22—C24—C23 | 112.5 (2) | N32'—C34'—H2C34' | 108.8 (2) |
N22—C25—C21ii | 108.3 (2) | C33'—C34'—H1C34' | 108.8 (3) |
Mn2—N23—C26 | 156.7 (3) | C33'—C34'—H2C34' | 108.8 (2) |
N23—C26—O21 | 176.9 (4) | H1C34'—C34'—H2C34' | 109.5 (3) |
Mn3—N31—C31 | 106.2 (2) | C31—C35'—H1C35' | 109.7 (3) |
Mn3—N31—C32 | 116.1 (2) | C31—C35'—H2C35' | 109.7 (3) |
C31—N31—C32 | 112.0 (2) | N32'—C35'—H1C35' | 109.7 (2) |
Mn3—N32—C34 | 116.1 (2) | N32'—C35'—H2C35' | 109.7 (3) |
Mn3—N32—C35 | 105.6 (2) | H1C35'—C35'—H2C35' | 109.5 (2) |
C34—N32—C35 | 112.4 (2) | Mn4—N41—H1N41 | 107.1 (1) |
N31—C31—C35' | 107.7 (2) | C41—N41—H1N41 | 107.1 (2) |
N31—C32—C33 | 110.8 (2) | C42—N41—H1N41 | 107.1 (2) |
C32—C33—C34 | 115.5 (2) | Mn4—N42—H1N42 | 106.6 (1) |
N32—C34—C33 | 112.1 (2) | C44—N42—H1N42 | 106.6 (2) |
N32—C35—C31' | 108.9 (2) | C45—N42—H1N42 | 106.6 (2) |
Mn3—N33—C36 | 157.7 (3) | N41—C41—H1C41 | 109.6 (2) |
N33—C36—O31 | 177.0 (3) | N41—C41—H2C41 | 109.6 (2) |
Mn3—N31'—C31' | 106.4 (2) | C45iii—C41—H1C41 | 109.6 (2) |
Mn3—N31'—C32' | 116.8 (2) | C45iii—C41—H2C41 | 109.6 (2) |
C31'—N31'—C32' | 111.4 (2) | H1C41—C41—H2C41 | 109.5 (3) |
Mn3—N32'—C34' | 115.7 (2) | N41—C42—H1C42 | 108.8 (2) |
Mn3—N32'—C35' | 105.8 (2) | N41—C42—H2C42 | 108.8 (2) |
C34'—N32'—C35' | 112.3 (2) | C43—C42—H1C42 | 108.8 (2) |
C35—C31'—N31' | 108.0 (2) | C43—C42—H2C42 | 108.8 (2) |
N31'—C32'—C33' | 111.4 (2) | H1C42—C42—H2C42 | 109.5 (3) |
C32'—C33'—C34' | 114.6 (2) | C42—C43—H1C43 | 108.0 (2) |
N32'—C34'—C33' | 112.0 (2) | C42—C43—H2C43 | 108.0 (2) |
C31—C35'—N32' | 108.4 (2) | C44—C43—H1C43 | 108.0 (2) |
Mn3—N33'—C36' | 163.3 (3) | C44—C43—H2C43 | 108.0 (3) |
N33'—C36'—O31' | 177.3 (3) | H1C43—C43—H2C43 | 109.5 (2) |
Mn4—N41—C41 | 106.1 (1) | N42—C44—H1C44 | 108.7 (2) |
Mn4—N41—C42 | 115.6 (2) | N42—C44—H2C44 | 108.7 (2) |
C41—N41—C42 | 113.4 (2) | C43—C44—H1C44 | 108.7 (2) |
Mn4—N42—C44 | 118.1 (2) | C43—C44—H2C44 | 108.7 (3) |
Mn4—N42—C45 | 106.5 (1) | H1C44—C44—H2C44 | 109.5 (2) |
C44—N42—C45 | 111.6 (2) | N42—C45—H1C45 | 110.1 (2) |
N41—C41—C45iii | 108.9 (2) | N42—C45—H2C45 | 110.1 (2) |
N41—C42—C43 | 112.3 (2) | C41iii—C45—H1C45 | 110.1 (2) |
C42—C43—C44 | 115.3 (2) | C41iii—C45—H2C45 | 110.1 (2) |
N42—C44—C43 | 112.4 (2) | H1C45—C45—H2C45 | 109.5 (2) |
N42—C45—C41iii | 107.0 (2) | Mn5—N51—H1N51 | 107.4 (1) |
Mn4—N43—C46 | 157.4 (3) | C51—N51—H1N51 | 107.4 (2) |
N43—C46—O41 | 177.6 (4) | C52—N51—H1N51 | 107.4 (2) |
Mn5—N51—C51 | 105.2 (1) | Mn5—N52—H1N52 | 106.8 (1) |
Mn5—N51—C52 | 116.8 (2) | C54—N52—H1N52 | 106.8 (2) |
C51—N51—C52 | 112.2 (2) | C55—N52—H1N52 | 106.8 (2) |
Mn5—N52—C54 | 117.5 (2) | N51—C51—H1C51 | 109.6 (2) |
Mn5—N52—C55 | 105.8 (1) | N51—C51—H2C51 | 109.6 (2) |
C54—N52—C55 | 112.5 (2) | C55iv—C51—H1C51 | 109.6 (2) |
N51—C51—C55iv | 109.1 (2) | C55iv—C51—H2C51 | 109.6 (3) |
N51—C52—C53 | 111.6 (2) | H1C51—C51—H2C51 | 109.5 (3) |
C52—C53—C54 | 116.1 (2) | N51—C52—H1C52 | 108.9 (2) |
N52—C54—C53 | 111.1 (2) | N51—C52—H2C52 | 108.9 (2) |
N52—C55—C51iv | 107.8 (2) | C53—C52—H1C52 | 108.9 (3) |
Mn5—N53—C56 | 163.4 (3) | C53—C52—H2C52 | 108.9 (2) |
N53—C56—O51 | 178.0 (4) | H1C52—C52—H2C52 | 109.5 (3) |
Mn6—N61—C61 | 106.5 (2) | C52—C53—H1C53 | 107.8 (3) |
Mn6—N61—C62 | 116.1 (2) | C52—C53—H2C53 | 107.8 (3) |
C61—N61—C62 | 113.0 (2) | C54—C53—H1C53 | 107.8 (2) |
Mn6—N62—C64 | 116.6 (2) | C54—C53—H2C53 | 107.8 (3) |
Mn6—N62—C65 | 107.4 (2) | H1C53—C53—H2C53 | 109.5 (3) |
C64—N62—C65 | 111.6 (2) | N52—C54—H1C54 | 109.1 (2) |
N61—C61—C65' | 109.2 (2) | N52—C54—H2C54 | 109.1 (2) |
N61—C62—C63 | 113.0 (3) | C53—C54—H1C54 | 109.1 (2) |
C62—C63—C64 | 115.1 (3) | C53—C54—H2C54 | 109.1 (3) |
N62—C64—C63 | 112.4 (2) | H1C54—C54—H2C54 | 109.5 (2) |
N62—C65—C61' | 107.2 (2) | N52—C55—H1C55 | 109.9 (2) |
Mn6—N63—C66 | 166.5 (3) | N52—C55—H2C55 | 109.9 (2) |
N63—C66—O61 | 178.3 (4) | C51iv—C55—H1C55 | 109.9 (3) |
Mn6—N61'—C61' | 106.0 (2) | C51iv—C55—H2C55 | 109.9 (3) |
Mn6—N61'—C62' | 116.1 (2) | H1C55—C55—H2C55 | 109.5 (2) |
C61'—N61'—C62' | 113.7 (2) | Mn6—N61—H1N61 | 106.9 (2) |
Mn6—N62'—C64' | 116.2 (2) | C61—N61—H1N61 | 106.9 (2) |
Mn6—N62'—C65' | 107.6 (2) | C62—N61—H1N61 | 106.9 (2) |
C64'—N62'—C65' | 112.1 (2) | Mn6—N62—H1N62 | 106.9 (1) |
C65—C61'—N61' | 109.7 (2) | C64—N62—H1N62 | 106.9 (2) |
N61'—C62'—C63' | 112.8 (3) | C65—N62—H1N62 | 106.9 (2) |
C62'—C63'—C64' | 115.4 (3) | N61—C61—H1C61 | 109.5 (2) |
N62'—C64'—C63' | 113.0 (2) | N61—C61—H2C61 | 109.5 (3) |
C61—C65'—N62' | 107.3 (2) | C65'—C61—H1C61 | 109.5 (3) |
Mn6—N63'—C66' | 159.7 (3) | C65'—C61—H2C61 | 109.5 (3) |
N63'—C66'—O61' | 177.4 (3) | H1C61—C61—H2C61 | 109.5 (3) |
O12—CL1—O13 | 110.8 (1) | N61—C62—H1C62 | 108.6 (3) |
O12—CL1—O14 | 107.6 (1) | N61—C62—H2C62 | 108.6 (2) |
O12—CL1—O15 | 109.2 (1) | C63—C62—H1C62 | 108.6 (3) |
O13—CL1—O14 | 110.4 (1) | C63—C62—H2C62 | 108.6 (3) |
O13—CL1—O15 | 110.0 (1) | H1C62—C62—H2C62 | 109.5 (3) |
O14—CL1—O15 | 108.9 (2) | C62—C63—H1C63 | 108.0 (3) |
O22—CL2—O23 | 111.0 (2) | C62—C63—H2C63 | 108.0 (3) |
O22—CL2—O24 | 108.3 (1) | C64—C63—H1C63 | 108.0 (3) |
O22—CL2—O25 | 108.2 (1) | C64—C63—H2C63 | 108.0 (3) |
O23—CL2—O24 | 110.7 (1) | H1C63—C63—H2C63 | 109.5 (3) |
O23—CL2—O25 | 109.5 (1) | N62—C64—H1C64 | 108.7 (2) |
O24—CL2—O25 | 109.0 (2) | N62—C64—H2C64 | 108.7 (3) |
O32—CL3—O33 | 109.2 (1) | C63—C64—H1C64 | 108.7 (3) |
O32—CL3—O34 | 108.7 (1) | C63—C64—H2C64 | 108.7 (3) |
O32—CL3—O35 | 109.6 (1) | H1C64—C64—H2C64 | 109.5 (3) |
O33—CL3—O34 | 109.1 (1) | N62—C65—H1C65 | 110.0 (3) |
O33—CL3—O35 | 110.0 (1) | N62—C65—H2C65 | 110.0 (2) |
O34—CL3—O35 | 110.1 (1) | C61'—C65—H1C65 | 110.0 (3) |
O42—CL4—O43 | 109.7 (2) | C61'—C65—H2C65 | 110.0 (3) |
O42—CL4—O44 | 108.8 (1) | H1C65—C65—H2C65 | 109.5 (3) |
O42—CL4—O45 | 108.9 (1) | Mn6—N61'—H1N61' | 106.8 (2) |
O43—CL4—O44 | 109.6 (1) | C61'—N61'—H1N61' | 106.8 (2) |
O43—CL4—O45 | 109.5 (1) | C62'—N61'—H1N61' | 106.8 (2) |
O44—CL4—O45 | 110.4 (2) | Mn6—N62'—H1N62' | 106.8 (1) |
Mn1—N11—H1N11 | 107.5 (1) | C64'—N62'—H1N62' | 106.8 (2) |
C11—N11—H1N11 | 107.5 (2) | C65'—N62'—H1N62' | 106.8 (2) |
C12—N11—H1N11 | 107.5 (2) | C65—C61'—H1C61' | 109.4 (3) |
Mn1—N12—H1N12 | 106.8 (1) | C65—C61'—H2C61' | 109.4 (3) |
C14—N12—H1N12 | 106.8 (2) | N61'—C61'—H1C61' | 109.4 (3) |
C15—N12—H1N12 | 106.8 (2) | N61'—C61'—H2C61' | 109.4 (2) |
N11—C11—H1C11 | 110.0 (2) | H1C61'—C61'—H2C61' | 109.5 (3) |
N11—C11—H2C11 | 110.0 (2) | N61'—C62'—H1C62' | 108.6 (2) |
C15i—C11—H1C11 | 110.0 (2) | N61'—C62'—H2C62' | 108.6 (3) |
C15i—C11—H2C11 | 110.0 (2) | C63'—C62'—H1C62' | 108.6 (3) |
H1C11—C11—H2C11 | 109.5 (2) | C63'—C62'—H2C62' | 108.6 (3) |
N11—C12—H1C12 | 108.8 (2) | H1C62'—C62'—H2C62' | 109.5 (3) |
N11—C12—H2C12 | 108.8 (2) | C62'—C63'—H1C63' | 108.0 (3) |
C13—C12—H1C12 | 108.8 (2) | C62'—C63'—H2C63' | 108.0 (3) |
C13—C12—H2C12 | 108.8 (2) | C64'—C63'—H1C63' | 108.0 (3) |
H1C12—C12—H2C12 | 109.5 (2) | C64'—C63'—H2C63' | 108.0 (3) |
C12—C13—H1C13 | 107.8 (2) | H1C63'—C63'—H2C63' | 109.5 (3) |
C12—C13—H2C13 | 107.8 (2) | N62'—C64'—H1C64' | 108.6 (3) |
C14—C13—H1C13 | 107.8 (2) | N62'—C64'—H2C64' | 108.6 (2) |
C14—C13—H2C13 | 107.8 (2) | C63'—C64'—H1C64' | 108.6 (3) |
H1C13—C13—H2C13 | 109.5 (2) | C63'—C64'—H2C64' | 108.6 (3) |
N12—C14—H1C14 | 108.9 (2) | H1C64'—C64'—H2C64' | 109.5 (3) |
N12—C14—H2C14 | 108.9 (2) | C61—C65'—H1C65' | 110.0 (3) |
C13—C14—H1C14 | 108.9 (2) | C61—C65'—H2C65' | 110.0 (3) |
C13—C14—H2C14 | 108.9 (2) | N62'—C65'—H1C65' | 110.0 (2) |
H1C14—C14—H2C14 | 109.5 (2) | N62'—C65'—H2C65' | 110.0 (3) |
N12—C15—H1C15 | 109.8 (2) | H1C65'—C65'—H2C65' | 109.5 (3) |
| | | |
C15i—C11—N11—Mn1 | −43.0 (2) | C45iii—C41—N41—Mn4 | −41.0 (2) |
C15i—C11—N11—C12 | −170.6 (2) | C45iii—C41—N41—C42 | −169.0 (2) |
C13—C12—N11—Mn1 | 55.3 (3) | C43—C42—N41—Mn4 | 58.6 (3) |
C13—C12—N11—C11 | 177.4 (2) | C43—C42—N41—C41 | −178.5 (2) |
C13—C14—N12—Mn1 | −56.3 (3) | C43—C44—N42—Mn4 | −52.6 (3) |
C13—C14—N12—C15 | −180.0 (2) | C43—C44—N42—C45 | −176.6 (2) |
C11i—C15—N12—Mn1 | 40.8 (2) | C41iii—C45—N42—Mn4 | 42.1 (2) |
C11i—C15—N12—C14 | 169.8 (2) | C41iii—C45—N42—C44 | 172.4 (2) |
C14—C13—C12—N11 | −69.2 (3) | C44—C43—C42—N41 | −70.9 (3) |
N12—C14—C13—C12 | 69.5 (3) | N42—C44—C43—C42 | 66.8 (3) |
C25ii—C21—N21—Mn2 | −39.5 (2) | C55iv—C51—N51—Mn5 | −42.6 (2) |
C25ii—C21—N21—C22 | −169.6 (2) | C55iv—C51—N51—C52 | −170.6 (2) |
C23—C22—N21—Mn2 | 57.5 (3) | C53—C52—N51—Mn5 | 56.1 (3) |
C23—C22—N21—C21 | −177.6 (2) | C53—C52—N51—C51 | 177.6 (2) |
C23—C24—N22—Mn2 | −52.5 (3) | C53—C54—N52—Mn5 | −56.0 (3) |
C23—C24—N22—C25 | −176.5 (2) | C53—C54—N52—C55 | −179.3 (2) |
C21ii—C25—N22—Mn2 | 41.9 (2) | C51iv—C55—N52—Mn5 | 40.5 (2) |
C21ii—C25—N22—C24 | 171.9 (2) | C51iv—C55—N52—C54 | 170.1 (2) |
C24—C23—C22—N21 | −70.5 (3) | C54—C53—C52—N51 | −69.9 (3) |
N22—C24—C23—C22 | 68.1 (3) | N52—C54—C53—C52 | 69.4 (3) |
C35'—C31—N31—Mn3 | −41.6 (3) | C65'—C61—N61—Mn6 | −41.3 (3) |
C35'—C31—N31—C32 | −169.4 (2) | C65'—C61—N61—C62 | −169.9 (3) |
C33—C32—N31—Mn3 | 58.0 (3) | C63—C62—N61—Mn6 | 55.6 (3) |
C33—C32—N31—C31 | −179.8 (2) | C63—C62—N61—C61 | 179.1 (3) |
C33—C34—N32—Mn3 | −56.3 (3) | C63—C64—N62—Mn6 | −55.9 (3) |
C33—C34—N32—C35 | −178.0 (2) | C63—C64—N62—C65 | −179.8 (3) |
C31'—C35—N32—Mn3 | 41.5 (3) | C61'—C65—N62—Mn6 | 40.7 (3) |
C31'—C35—N32—C34 | 169.0 (2) | C61'—C65—N62—C64 | 169.7 (3) |
N32'—C35'—C31—N31 | 57.4 (3) | N62'—C65'—C61—N61 | 55.0 (3) |
C34—C33—C32—N31 | −70.7 (3) | C64—C63—C62—N61 | −69.0 (4) |
N32—C34—C33—C32 | 70.3 (4) | N62—C64—C63—C62 | 68.8 (4) |
N31'—C31'—C35—N32 | −56.4 (3) | N61'—C61'—C65—N62 | −55.3 (3) |
C35—C31'—N31'—Mn3 | 40.9 (3) | C65—C61'—N61'—Mn6 | 40.6 (3) |
C35—C31'—N31'—C32' | 169.2 (2) | C65—C61'—N61'—C62' | 169.4 (3) |
C33'—C32'—N31'—Mn3 | −56.2 (3) | C63'—C62'—N61'—Mn6 | −55.6 (3) |
C33'—C32'—N31'—C31' | −178.7 (2) | C63'—C62'—N61'—C61' | −179.0 (2) |
C33'—C34'—N32'—Mn3 | 58.1 (3) | C63'—C64'—N62'—Mn6 | 55.9 (3) |
C33'—C34'—N32'—C35' | 179.6 (2) | C63'—C64'—N62'—C65' | −179.7 (3) |
C31—C35'—N32'—Mn3 | −42.3 (3) | C61—C65'—N62'—Mn6 | −39.9 (3) |
C31—C35'—N32'—C34' | −169.4 (2) | C61—C65'—N62'—C64' | −168.9 (3) |
C34'—C33'—C32'—N31' | 70.0 (3) | C64'—C63'—C62'—N61' | 68.5 (4) |
N32'—C34'—C33'—C32' | −71.7 (4) | N62'—C64'—C63'—C62' | −68.7 (4) |
Symmetry codes: (i) −x+1, −y, −z; (ii) −x+1, −y+1, −z; (iii) −x+3/2, −y+1/2, −z+1; (iv) −x+3/2, −y+3/2, −z+1; (v) x, y, z−1; (vi) x, y, z+1. |
Experimental details
Crystal data |
Chemical formula | C12H24MnN6O2·ClO4 |
Mr | 438.76 |
Crystal system, space group | Triclinic, C1 |
Temperature (K) | 122 |
a, b, c (Å) | 30.5936 (10), 18.8967 (3), 12.8288 (5) |
α, β, γ (°) | 90.180 (2), 111.561 (2), 90.083 (2) |
V (Å3) | 6897.9 (4) |
Z | 16 |
Radiation type | Mo Kα |
µ (mm−1) | 0.97 |
Crystal size (mm) | 0.39 × 0.27 × 0.18 |
|
Data collection |
Diffractometer | Nonius KappaCCD diffractometer |
Absorption correction | – |
No. of measured, independent and observed [ > 3σ(I)] reflections | 152267, 27998, 17584 |
Rint | 0.065 |
(sin θ/λ)max (Å−1) | 0.800 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.041, 0.061, 1.31 |
No. of reflections | 27998 |
No. of parameters | 497 |
No. of restraints | 56 |
H-atom treatment | H-atom parameters constrained |
(Δ/σ)max | 0.1 |
Δρmax, Δρmin (e Å−3) | 1.00, −1.01 |
Selected geometric parameters (Å, º) topMn1—N11 | 2.041 (2) | C31—C35' | 1.508 (3) |
Mn2—N21 | 2.032 (2) | C31'—C35 | 1.510 (3) |
Mn4—N41 | 2.033 (2) | C61—C65' | 1.513 (3) |
Mn5—N51 | 2.037 (2) | C61'—C65 | 1.509 (3) |
Mn3—N31 | 2.049 (2) | C12—C13 | 1.517 (3) |
Mn3—N31' | 2.044 (2) | C22—C23 | 1.512 (3) |
Mn6—N61 | 2.044 (2) | C42—C43 | 1.515 (3) |
Mn6—N61' | 2.050 (2) | C52—C53 | 1.513 (3) |
Mn1—N12 | 2.036 (2) | C32—C33 | 1.516 (3) |
Mn2—N22 | 2.039 (2) | C32'—C33' | 1.516 (3) |
Mn4—N42 | 2.039 (2) | C62—C63 | 1.519 (3) |
Mn5—N52 | 2.040 (2) | C62'—C63' | 1.516 (3) |
Mn3—N32 | 2.041 (2) | C13—C14 | 1.513 (3) |
Mn3—N32' | 2.037 (2) | C23—C24 | 1.520 (3) |
Mn6—N62 | 2.042 (2) | C43—C44 | 1.516 (3) |
Mn6—N62' | 2.041 (2) | C53—C54 | 1.508 (3) |
Mn1—N13 | 2.144 (2) | C33—C34 | 1.520 (3) |
Mn2—N23 | 2.155 (2) | C33'—C34' | 1.518 (3) |
Mn4—N43 | 2.153 (2) | C63—C64 | 1.522 (3) |
Mn5—N53 | 2.147 (2) | C63'—C64' | 1.519 (3) |
Mn3—N33 | 2.144 (2) | N13—C16 | 1.173 (3) |
Mn3—N33' | 2.142 (2) | N23—C26 | 1.181 (3) |
Mn6—N63 | 2.144 (2) | N43—C46 | 1.180 (3) |
Mn6—N63' | 2.148 (2) | N53—C56 | 1.174 (3) |
N11—C11 | 1.482 (3) | N33—C36 | 1.174 (3) |
N21—C21 | 1.477 (3) | N33'—C36' | 1.171 (3) |
N41—C41 | 1.481 (3) | N63—C66 | 1.172 (3) |
N51—C51 | 1.481 (3) | N63'—C66' | 1.172 (3) |
N31—C31 | 1.484 (3) | C16—O11 | 1.193 (3) |
N31'—C31' | 1.481 (3) | C26—O21 | 1.197 (3) |
N61—C61 | 1.478 (3) | C46—O41 | 1.195 (3) |
N61'—C61' | 1.485 (3) | C56—O51 | 1.194 (3) |
N11—C12 | 1.479 (3) | C36—O31 | 1.197 (2) |
N21—C22 | 1.478 (3) | C36'—O31' | 1.202 (2) |
N41—C42 | 1.478 (3) | C66—O61 | 1.199 (3) |
N51—C52 | 1.483 (3) | C66'—O61' | 1.196 (3) |
N31—C32 | 1.479 (3) | CL1—O12 | 1.448 (1) |
N31'—C32' | 1.483 (3) | CL1—O13 | 1.429 (1) |
N61—C62 | 1.483 (3) | CL1—O14 | 1.439 (1) |
N61'—C62' | 1.482 (3) | CL1—O15 | 1.435 (1) |
N12—C14 | 1.480 (3) | CL2—O22 | 1.441 (1) |
N22—C24 | 1.481 (3) | CL2—O23 | 1.427 (1) |
N42—C44 | 1.480 (3) | CL2—O24 | 1.433 (1) |
N52—C54 | 1.477 (3) | CL2—O25 | 1.436 (1) |
N32—C34 | 1.475 (3) | CL3—O32 | 1.449 (1) |
N32'—C34' | 1.477 (3) | CL3—O33 | 1.431 (1) |
N62—C64 | 1.480 (3) | CL3—O34 | 1.439 (1) |
N62'—C64' | 1.477 (3) | CL3—O35 | 1.435 (1) |
N12—C15 | 1.491 (3) | CL4—O42 | 1.442 (1) |
N22—C25 | 1.482 (3) | CL4—O43 | 1.427 (1) |
N42—C45 | 1.482 (3) | CL4—O44 | 1.434 (1) |
N52—C55 | 1.492 (3) | CL4—O45 | 1.437 (1) |
N32—C35 | 1.489 (3) | N11—O31'v | 2.895 (3) |
N32'—C35' | 1.492 (3) | N21—O31ii | 2.830 (3) |
N62—C65 | 1.487 (3) | N31—O21ii | 2.942 (3) |
N62'—C65' | 1.487 (3) | N31'—O11vi | 2.896 (3) |
C11—C15i | 1.502 (3) | N41—O61'vi | 2.868 (3) |
C21—C25ii | 1.508 (3) | N51—O61iv | 2.830 (3) |
C41—C45iii | 1.513 (3) | N61—O51iv | 2.933 (3) |
C51—C55iv | 1.499 (3) | N61'—O41v | 2.970 (3) |
| | | |
N11—Mn1—N12 | 94.6 (1) | C34—N32—C35 | 112.4 (2) |
N11—Mn1—N12i | 85.4 (1) | N31—C31—C35' | 107.7 (2) |
N11—Mn1—N13 | 89.8 (1) | N31—C32—C33 | 110.8 (2) |
N11—Mn1—N13i | 90.2 (1) | C32—C33—C34 | 115.5 (2) |
N12—Mn1—N13 | 88.9 (1) | N32—C34—C33 | 112.1 (2) |
N12—Mn1—N13i | 91.1 (1) | N32—C35—C31' | 108.9 (2) |
N11—Mn1—N11i | 180.0 (2) | Mn3—N33—C36 | 157.7 (3) |
N12—Mn1—N12i | 180.0 (1) | N33—C36—O31 | 177.0 (3) |
N13—Mn1—N13i | 180.0 (2) | Mn3—N31'—C31' | 106.4 (2) |
N21—Mn2—N22 | 94.3 (1) | Mn3—N31'—C32' | 116.8 (2) |
N21—Mn2—N22ii | 85.7 (1) | C31'—N31'—C32' | 111.4 (2) |
N21—Mn2—N23 | 89.2 (1) | Mn3—N32'—C34' | 115.7 (2) |
N21—Mn2—N23ii | 90.8 (1) | Mn3—N32'—C35' | 105.8 (2) |
N22—Mn2—N23 | 88.6 (1) | C34'—N32'—C35' | 112.3 (2) |
N22—Mn2—N23ii | 91.4 (1) | C35—C31'—N31' | 108.0 (2) |
N23—Mn2—N23ii | 180.0 (2) | N31'—C32'—C33' | 111.4 (2) |
N21—Mn2—N21ii | 180.0 (2) | C32'—C33'—C34' | 114.6 (2) |
N22—Mn2—N22ii | 180.0 (1) | N32'—C34'—C33' | 112.0 (2) |
N31—Mn3—N32 | 94.0 (1) | C31—C35'—N32' | 108.4 (2) |
N31—Mn3—N33 | 88.6 (1) | Mn3—N33'—C36' | 163.3 (3) |
N31—Mn3—N32' | 85.9 (1) | N33'—C36'—O31' | 177.3 (3) |
N31—Mn3—N33' | 91.4 (1) | Mn4—N41—C41 | 106.1 (1) |
N32—Mn3—N33 | 89.2 (1) | Mn4—N41—C42 | 115.6 (2) |
N32—Mn3—N31' | 86.0 (1) | C41—N41—C42 | 113.4 (2) |
N32—Mn3—N33' | 90.5 (1) | Mn4—N42—C44 | 118.1 (2) |
N33—Mn3—N31' | 91.4 (1) | Mn4—N42—C45 | 106.5 (1) |
N33—Mn3—N32' | 89.8 (1) | C44—N42—C45 | 111.6 (2) |
N31'—Mn3—N32' | 94.1 (1) | N41—C41—C45iii | 108.9 (2) |
N31'—Mn3—N33' | 88.6 (1) | N41—C42—C43 | 112.3 (2) |
N32'—Mn3—N33' | 90.5 (1) | C42—C43—C44 | 115.3 (2) |
N31—Mn3—N31' | 180.0 (1) | N42—C44—C43 | 112.4 (2) |
N32—Mn3—N32' | 179.0 (1) | N42—C45—C41iii | 107.0 (2) |
N33—Mn3—N33' | 179.7 (1) | Mn4—N43—C46 | 157.4 (3) |
N41—Mn4—N42 | 94.2 (1) | N43—C46—O41 | 177.6 (4) |
N41—Mn4—N42iii | 85.8 (1) | Mn5—N51—C51 | 105.2 (1) |
N41—Mn4—N43 | 88.9 (1) | Mn5—N51—C52 | 116.8 (2) |
N41—Mn4—N43iii | 91.1 (1) | C51—N51—C52 | 112.2 (2) |
N42—Mn4—N43 | 88.6 (1) | Mn5—N52—C54 | 117.5 (2) |
N42—Mn4—N43iii | 91.4 (1) | Mn5—N52—C55 | 105.8 (1) |
N41—Mn4—N41iii | 180.0 (1) | C54—N52—C55 | 112.5 (2) |
N42—Mn4—N42iii | 180.0 (2) | N51—C51—C55iv | 109.1 (2) |
N43—Mn4—N43iii | 180.0 (2) | N51—C52—C53 | 111.6 (2) |
N51—Mn5—N52 | 93.6 (1) | C52—C53—C54 | 116.1 (2) |
N51—Mn5—N52iv | 86.4 (1) | N52—C54—C53 | 111.1 (2) |
N51—Mn5—N53 | 89.8 (1) | N52—C55—C51iv | 107.8 (2) |
N51—Mn5—N53iv | 90.2 (1) | Mn5—N53—C56 | 163.4 (3) |
N52—Mn5—N53 | 88.6 (1) | N53—C56—O51 | 178.0 (4) |
N52—Mn5—N53iv | 91.4 (1) | Mn6—N61—C61 | 106.5 (2) |
N51—Mn5—N51iv | 180.0 (2) | Mn6—N61—C62 | 116.1 (2) |
N52—Mn5—N52iv | 180.0 (2) | C61—N61—C62 | 113.0 (2) |
N53—Mn5—N53iv | 180.0 (2) | Mn6—N62—C64 | 116.6 (2) |
N61—Mn6—N62 | 94.7 (1) | Mn6—N62—C65 | 107.4 (2) |
N61—Mn6—N63 | 89.1 (1) | C64—N62—C65 | 111.6 (2) |
N61—Mn6—N62' | 85.2 (1) | N61—C61—C65' | 109.2 (2) |
N61—Mn6—N63' | 91.2 (1) | N61—C62—C63 | 113.0 (3) |
N62—Mn6—N63 | 89.9 (1) | C62—C63—C64 | 115.1 (3) |
N62—Mn6—N61' | 85.4 (1) | N62—C64—C63 | 112.4 (2) |
N62—Mn6—N63' | 90.6 (1) | N62—C65—C61' | 107.2 (2) |
N63—Mn6—N61' | 90.8 (1) | Mn6—N63—C66 | 166.5 (3) |
N63—Mn6—N62' | 90.1 (1) | N63—C66—O61 | 178.3 (4) |
N61'—Mn6—N62' | 94.6 (1) | Mn6—N61'—C61' | 106.0 (2) |
N61'—Mn6—N63' | 88.9 (1) | Mn6—N61'—C62' | 116.1 (2) |
N62'—Mn6—N63' | 89.4 (1) | C61'—N61'—C62' | 113.7 (2) |
N61—Mn6—N61' | 179.8 (1) | Mn6—N62'—C64' | 116.2 (2) |
N62—Mn6—N62' | 179.9 (1) | Mn6—N62'—C65' | 107.6 (2) |
N63—Mn6—N63' | 179.4 (1) | C64'—N62'—C65' | 112.1 (2) |
Mn1—N11—C11 | 106.4 (1) | C65—C61'—N61' | 109.7 (2) |
Mn1—N11—C12 | 116.3 (1) | N61'—C62'—C63' | 112.8 (3) |
C11—N11—C12 | 111.3 (2) | C62'—C63'—C64' | 115.4 (3) |
Mn1—N12—C14 | 116.4 (2) | N62'—C64'—C63' | 113.0 (2) |
Mn1—N12—C15 | 106.5 (1) | C61—C65'—N62' | 107.3 (2) |
C14—N12—C15 | 113.0 (2) | Mn6—N63'—C66' | 159.7 (3) |
N11—C11—C15i | 107.5 (2) | N63'—C66'—O61' | 177.4 (3) |
N11—C12—C13 | 112.2 (2) | O12—CL1—O13 | 110.8 (1) |
C12—C13—C14 | 116.0 (2) | O12—CL1—O14 | 107.6 (1) |
N12—C14—C13 | 111.8 (2) | O12—CL1—O15 | 109.2 (1) |
N12—C15—C11i | 108.2 (2) | O13—CL1—O14 | 110.4 (1) |
Mn1—N13—C16 | 160.4 (3) | O13—CL1—O15 | 110.0 (1) |
N13—C16—O11 | 176.0 (4) | O14—CL1—O15 | 108.9 (2) |
Mn2—N21—C21 | 107.0 (1) | O22—CL2—O23 | 111.0 (2) |
Mn2—N21—C22 | 117.0 (2) | O22—CL2—O24 | 108.3 (1) |
C21—N21—C22 | 112.9 (2) | O22—CL2—O25 | 108.2 (1) |
Mn2—N22—C24 | 117.5 (2) | O23—CL2—O24 | 110.7 (1) |
Mn2—N22—C25 | 106.1 (1) | O23—CL2—O25 | 109.5 (1) |
C24—N22—C25 | 112.8 (2) | O24—CL2—O25 | 109.0 (2) |
N21—C21—C25ii | 108.5 (2) | O32—CL3—O33 | 109.2 (1) |
N21—C22—C23 | 111.0 (2) | O32—CL3—O34 | 108.7 (1) |
C22—C23—C24 | 115.9 (2) | O32—CL3—O35 | 109.6 (1) |
N22—C24—C23 | 112.5 (2) | O33—CL3—O34 | 109.1 (1) |
N22—C25—C21ii | 108.3 (2) | O33—CL3—O35 | 110.0 (1) |
Mn2—N23—C26 | 156.7 (3) | O34—CL3—O35 | 110.1 (1) |
N23—C26—O21 | 176.9 (4) | O42—CL4—O43 | 109.7 (2) |
Mn3—N31—C31 | 106.2 (2) | O42—CL4—O44 | 108.8 (1) |
Mn3—N31—C32 | 116.1 (2) | O42—CL4—O45 | 108.9 (1) |
C31—N31—C32 | 112.0 (2) | O43—CL4—O44 | 109.6 (1) |
Mn3—N32—C34 | 116.1 (2) | O43—CL4—O45 | 109.5 (1) |
Mn3—N32—C35 | 105.6 (2) | O44—CL4—O45 | 110.4 (2) |
Symmetry codes: (i) −x+1, −y, −z; (ii) −x+1, −y+1, −z; (iii) −x+3/2, −y+1/2, −z+1; (iv) −x+3/2, −y+3/2, −z+1; (v) x, y, z−1; (vi) x, y, z+1. |