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The title compound, [Mn2Ni(C20H20N2O2)2(CN)4(H2O)2], is the first chiral trinuclear complex having an MnIII—NC—NiII—CN—MnIII unit. A pair of the trans sites of [Ni(CN)4]2− links two MnIII units. The MnIII ion has a pseudo-octahedral coordination geometry with the four donor atoms of the tetradentate chiral Schiff base forming the equatorial plane, and with a bridging cyanide and an aqua ligand at the axial positions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680500379X/ob6463sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680500379X/ob6463Isup2.hkl
Contains datablock I

CCDC reference: 269831

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.014 Å
  • H-atom completeness 91%
  • R factor = 0.091
  • wR factor = 0.290
  • Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O1 .. O6 .. 2.82 Ang.
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 2.489 Test value = 2.100 DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a non-centrosymmetric structure, where ZMAX > 18 sine(theta)/lambda 0.6508 Proportion of unique data used 0.7396 Ratio reflections to parameters 8.6106 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.290 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT084_ALERT_2_C High R2 Value .................................. 0.29 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.50 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 2.49 e/A   3 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.62 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C61 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C82 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 14 PLAT602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure !
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C44 H44 Mn2 N8 Ni1 O6 Atom count from the _atom_site data: C44 H40 Mn2 N8 Ni1 O6 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C44 H44 Mn2 N8 Ni O6 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 176.00 176.00 0.00 H 176.00 160.00 16.00 Mn 8.00 8.00 0.00 N 32.00 32.00 0.00 Ni 4.00 4.00 0.00 O 24.00 24.00 0.00 REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 27.55 From the CIF: _reflns_number_total 11688 Count of symmetry unique reflns 11751 Completeness (_total/calc) 99.46% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: WinAFC Diffractometer Control Software (Rigaku, 1999); cell refinement: WinAFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 2001); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

(I) top
Crystal data top
[Mn2Ni(C20H20N2O2)2(CN)4(H2O)2]F(000) = 1960.0
Mr = 949.44Dx = 1.290 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.7107 Å
Hall symbol: P 2ybCell parameters from 25 reflections
a = 23.260 (2) Åθ = 10.4–12.6°
b = 13.872 (2) ŵ = 0.94 mm1
c = 15.182 (3) ÅT = 298 K
β = 93.79 (4)°Prismatic, brown
V = 4888 (2) Å30.60 × 0.60 × 0.20 mm
Z = 4
Data collection top
Rigaku AFC-7R
diffractometer
Rint = 0.086
ω–2θ scansθmax = 27.6°
Absorption correction: ψ scan
(North et al., 1968)
h = 030
Tmin = 0.530, Tmax = 0.828k = 018
12714 measured reflectionsl = 1919
11688 independent reflections3 standard reflections every 150 reflections
8645 reflections with I > 2σ(I) intensity decay: 6.2%
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.2P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.091(Δ/σ)max = 0.001
wR(F2) = 0.290Δρmax = 2.49 e Å3
S = 1.07Δρmin = 0.71 e Å3
8645 reflectionsAbsolute structure: Flack (1983), no Friedel pair
1004 parametersAbsolute structure parameter: 0.01 (3)
H-atom parameters constrained
Special details top

Refinement. Refinement using reflections with F2 > 0.0 σ(F2). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni10.00778 (6)0.8466 (1)0.75358 (8)0.0414 (3)
Ni20.50695 (7)0.1882 (1)0.25429 (8)0.0423 (3)
Mn10.03311 (7)0.8001 (1)0.4213 (1)0.0398 (4)
Mn20.02460 (7)0.8911 (1)1.0983 (1)0.0378 (4)
Mn30.47366 (7)0.2391 (1)0.0885 (1)0.0399 (4)
Mn40.52628 (7)0.1388 (1)0.5990 (1)0.0395 (4)
O10.0408 (4)0.8017 (6)0.3637 (5)0.047 (2)
O20.0443 (4)0.9298 (7)0.3954 (6)0.049 (2)
O30.0726 (4)0.7526 (7)0.2853 (5)0.057 (2)
O40.0535 (3)0.8883 (7)1.1393 (6)0.049 (2)
O50.0352 (4)0.7632 (7)1.1296 (5)0.050 (2)
O60.0512 (5)0.9457 (7)1.2324 (5)0.054 (2)
O70.5478 (4)0.2415 (7)0.1274 (5)0.049 (2)
O80.4654 (4)0.1080 (6)0.1178 (6)0.048 (2)
O90.4326 (4)0.2815 (7)0.2311 (5)0.052 (2)
O100.4485 (4)0.1402 (7)0.6277 (6)0.052 (2)
O110.5352 (4)0.2657 (7)0.6353 (5)0.048 (2)
O120.5558 (5)0.0851 (8)0.7381 (6)0.066 (3)
N10.0333 (4)0.6596 (7)0.4378 (6)0.040 (2)
N20.1108 (4)0.7906 (7)0.4855 (6)0.044 (2)
N30.0214 (4)1.0277 (8)1.0619 (6)0.041 (2)
N40.1077 (4)0.9067 (7)1.0604 (6)0.041 (2)
N50.0000 (4)0.8316 (7)0.5567 (5)0.042 (2)
N60.0102 (4)0.8534 (7)0.9540 (5)0.040 (2)
N70.0541 (7)0.6571 (10)0.7542 (9)0.075 (4)
N80.0616 (6)1.0429 (10)0.7443 (8)0.064 (3)
N90.4724 (4)0.3804 (7)0.0671 (6)0.043 (2)
N100.3955 (4)0.2463 (8)0.0435 (6)0.043 (2)
N110.5237 (4)0.0031 (7)0.5593 (5)0.038 (2)
N120.6094 (4)0.1254 (7)0.5777 (6)0.039 (2)
N130.5041 (5)0.2079 (8)0.0560 (6)0.047 (2)
N140.5099 (5)0.1809 (9)0.4546 (6)0.051 (2)
N150.5654 (6)0.008 (1)0.2573 (9)0.068 (3)
N160.4398 (6)0.374 (1)0.2510 (8)0.066 (3)
C10.0767 (3)0.7270 (5)0.3470 (5)0.046 (3)
C20.1285 (3)0.7479 (5)0.3001 (6)0.055 (3)
C30.1671 (3)0.6743 (7)0.2770 (6)0.067 (4)
C40.1539 (3)0.5797 (6)0.3009 (7)0.070 (4)
C50.1021 (4)0.5588 (5)0.3478 (6)0.062 (3)
C60.0635 (3)0.6324 (6)0.3709 (5)0.047 (3)
C70.0110 (6)0.6037 (9)0.4146 (7)0.048 (3)
C80.0887 (5)0.6196 (9)0.4709 (7)0.044 (2)
C90.0879 (6)0.5211 (10)0.5167 (9)0.061 (3)
C100.1499 (6)0.492 (1)0.543 (1)0.068 (4)
C110.1820 (5)0.568 (1)0.6037 (8)0.059 (3)
C120.1800 (5)0.664 (1)0.5592 (8)0.054 (3)
C130.1186 (5)0.6954 (9)0.5310 (7)0.044 (2)
C140.1493 (5)0.8544 (10)0.4911 (7)0.047 (2)
C150.1418 (3)0.9539 (5)0.4571 (6)0.049 (3)
C160.1867 (3)1.0180 (7)0.4770 (7)0.065 (4)
C170.1803 (4)1.1150 (6)0.4555 (8)0.078 (5)
C180.1289 (4)1.1478 (4)0.4141 (7)0.071 (4)
C190.0840 (3)1.0837 (6)0.3942 (6)0.059 (3)
C200.0905 (3)0.9867 (5)0.4157 (5)0.049 (3)
C210.0892 (3)0.9649 (5)1.1579 (5)0.043 (2)
C220.1424 (3)0.9456 (5)1.2014 (6)0.053 (3)
C230.1804 (3)1.0207 (6)1.2229 (6)0.061 (4)
C240.1651 (3)1.1150 (5)1.2010 (6)0.060 (3)
C250.1119 (3)1.1342 (4)1.1576 (6)0.053 (3)
C260.0739 (2)1.0592 (5)1.1360 (5)0.044 (2)
C270.0203 (5)1.0863 (8)1.0851 (7)0.040 (2)
C280.0736 (5)1.0598 (9)1.0074 (6)0.041 (2)
C290.0835 (6)1.1660 (9)0.9970 (8)0.052 (3)
C300.1376 (6)1.185 (1)0.9413 (9)0.063 (3)
C310.1893 (6)1.136 (1)0.9823 (9)0.064 (4)
C320.1807 (5)1.030 (1)0.9959 (8)0.057 (3)
C330.1238 (5)1.0104 (9)1.0493 (7)0.044 (2)
C340.1439 (5)0.8378 (9)1.0465 (8)0.046 (2)
C350.1303 (3)0.7359 (4)1.0602 (6)0.051 (3)
C360.1721 (3)0.6699 (6)1.0304 (6)0.067 (4)
C370.1621 (3)0.5717 (6)1.0410 (7)0.072 (4)
C380.1102 (4)0.5394 (4)1.0814 (7)0.064 (4)
C390.0684 (3)0.6055 (6)1.1112 (6)0.058 (3)
C400.0784 (3)0.7037 (5)1.1006 (5)0.042 (2)
C410.0047 (5)0.8381 (9)0.6311 (8)0.046 (2)
C420.0091 (5)0.8513 (9)0.8758 (8)0.043 (2)
C430.0287 (7)0.727 (1)0.7571 (7)0.054 (3)
C440.0425 (6)0.971 (1)0.7477 (8)0.054 (3)
C450.5848 (3)0.3176 (5)0.1302 (6)0.054 (3)
C460.6394 (4)0.2989 (6)0.1582 (7)0.065 (4)
C470.6791 (3)0.3733 (8)0.1624 (8)0.082 (5)
C480.6643 (4)0.4664 (7)0.1387 (9)0.088 (6)
C490.6096 (4)0.4850 (5)0.1107 (8)0.074 (4)
C500.5699 (3)0.4106 (6)0.1064 (6)0.050 (3)
C510.5148 (5)0.4367 (8)0.0786 (8)0.046 (3)
C520.4145 (5)0.4149 (9)0.0457 (7)0.044 (2)
C530.4144 (6)0.5113 (10)0.0054 (9)0.059 (3)
C540.3516 (6)0.536 (1)0.025 (1)0.066 (4)
C550.3269 (5)0.455 (1)0.0804 (8)0.058 (3)
C560.3264 (5)0.360 (1)0.0284 (8)0.054 (3)
C570.3869 (4)0.3359 (9)0.0073 (7)0.042 (2)
C580.3565 (5)0.181 (1)0.0540 (9)0.052 (3)
C590.3654 (4)0.0857 (5)0.0919 (7)0.053 (3)
C600.3188 (3)0.0232 (7)0.0906 (9)0.083 (5)
C610.3251 (4)0.0730 (7)0.1138 (10)0.106 (8)
C620.3780 (5)0.1067 (5)0.1383 (8)0.075 (4)
C630.4247 (3)0.0441 (6)0.1396 (6)0.059 (3)
C640.4184 (3)0.0520 (6)0.1164 (6)0.051 (3)
C650.4131 (3)0.0627 (5)0.6295 (6)0.048 (3)
C660.3590 (3)0.0812 (6)0.6592 (7)0.063 (3)
C670.3197 (3)0.0065 (8)0.6660 (8)0.078 (5)
C680.3346 (3)0.0868 (6)0.6431 (8)0.077 (5)
C690.3888 (4)0.1054 (5)0.6133 (7)0.060 (3)
C700.4280 (3)0.0306 (6)0.6065 (5)0.052 (3)
C710.4818 (5)0.0556 (9)0.5696 (8)0.048 (3)
C720.5755 (5)0.0259 (9)0.5132 (7)0.045 (2)
C730.5865 (6)0.132 (1)0.5017 (9)0.061 (3)
C740.6393 (6)0.148 (1)0.4543 (9)0.066 (3)
C750.6922 (6)0.100 (1)0.5021 (10)0.065 (4)
C760.6811 (5)0.010 (1)0.5132 (10)0.065 (4)
C770.6262 (5)0.0238 (9)0.5615 (7)0.045 (2)
C780.6450 (5)0.1946 (10)0.5814 (7)0.047 (2)
C790.6330 (3)0.2958 (5)0.6021 (6)0.049 (3)
C800.6769 (3)0.3626 (7)0.5939 (7)0.068 (4)
C810.6669 (4)0.4598 (6)0.6091 (8)0.071 (4)
C820.6130 (4)0.4902 (5)0.6324 (8)0.091 (6)
C830.5692 (3)0.4234 (6)0.6405 (7)0.059 (3)
C840.5791 (3)0.3262 (5)0.6254 (5)0.045 (3)
C850.5055 (6)0.2000 (10)0.1303 (8)0.049 (3)
C860.5078 (5)0.1810 (9)0.3763 (8)0.046 (3)
C870.5438 (6)0.070 (1)0.2542 (7)0.050 (3)
C880.4670 (6)0.304 (1)0.2550 (7)0.050 (3)
H10.13960.81050.28580.0646*
H20.20050.68980.24190.0811*
H30.18040.53070.28370.0838*
H40.09600.49200.36500.0725*
H50.00690.53710.42850.0557*
H60.11140.61270.42160.0529*
H70.06690.52560.56800.0726*
H80.07070.47490.47750.0726*
H90.14960.43230.57290.0837*
H100.17000.48520.49040.0837*
H110.16410.57220.65770.0721*
H120.22110.54860.61480.0721*
H130.19700.71100.59880.0646*
H140.20170.66120.50810.0646*
H150.09810.69830.58330.0524*
H160.18570.83740.51880.0566*
H170.22370.99540.50080.0772*
H180.20871.16070.47370.0963*
H190.12531.21250.39800.0855*
H200.04901.10800.36580.0694*
H210.15450.88131.21410.0638*
H220.21661.00631.25150.0739*
H230.19161.16751.21680.0726*
H240.10131.19731.14300.0653*
H250.01611.15181.06760.0477*
H260.07141.03340.95020.0491*
H270.08601.19501.05350.0621*
H280.05181.19420.96920.0621*
H290.14471.25250.93800.0744*
H300.13441.15990.88400.0744*
H310.19441.16541.03780.0757*
H320.22271.14590.94410.0757*
H330.21121.00411.02650.0693*
H340.17940.99880.94000.0693*
H350.12681.03771.10630.0538*
H360.18210.85411.02540.0549*
H370.20810.68741.00480.0777*
H380.18960.52761.02160.0877*
H390.10310.47241.08410.0772*
H400.03530.58251.14220.0694*
H410.64710.23570.18250.0779*
H420.71900.36090.17300.0998*
H430.69340.51640.14280.1041*
H440.59860.55270.09620.0872*
H450.50840.50330.06690.0558*
H460.39150.42260.09950.0539*
H470.43630.50570.05950.0707*
H480.42880.56120.02920.0707*
H490.35200.59510.05540.0792*
H500.32990.54170.03000.0792*
H510.34970.44760.13460.0696*
H520.28850.47130.09340.0696*
H530.31160.30980.06260.0649*
H540.30310.36740.02490.0649*
H550.40900.33010.06190.0503*
H560.31920.19570.03660.0633*
H570.28210.04440.07770.0999*
H580.29120.11480.11260.1265*
H590.38190.17220.15000.0896*
H600.46040.06870.15870.0718*
H610.34600.14360.67510.0751*
H620.28330.02140.68420.0947*
H630.30910.14100.65060.0955*
H640.39620.16970.59660.0722*
H650.48610.12000.55090.0578*
H660.57120.00170.45570.0528*
H670.59000.16120.55830.0728*
H680.55400.15920.46860.0728*
H690.64700.21570.45090.0790*
H700.63490.12270.39620.0790*
H710.69860.12860.55890.0770*
H720.72470.10900.46920.0770*
H730.71270.03790.54690.0767*
H740.67680.03950.45700.0767*
H750.63190.00650.61750.0550*
H760.68370.18040.56900.0561*
H770.71300.34490.57720.0824*
H780.69680.50460.60460.0850*
H790.60980.55440.64230.1084*
H800.53380.44600.65570.0696*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0573 (8)0.0405 (7)0.0265 (6)0.0019 (7)0.0037 (5)0.0000 (5)
Ni20.0592 (8)0.0419 (7)0.0254 (6)0.0017 (7)0.0006 (5)0.0015 (5)
Mn10.0491 (9)0.0391 (9)0.0307 (7)0.0002 (7)0.0024 (6)0.0006 (6)
Mn20.0441 (8)0.0381 (8)0.0306 (7)0.0014 (7)0.0019 (6)0.0003 (6)
Mn30.0467 (9)0.0422 (9)0.0309 (7)0.0011 (7)0.0037 (6)0.0000 (7)
Mn40.0453 (8)0.0430 (9)0.0304 (7)0.0013 (7)0.0033 (6)0.0002 (7)
O10.063 (5)0.042 (4)0.035 (4)0.001 (4)0.009 (3)0.004 (3)
O20.057 (5)0.046 (5)0.044 (4)0.003 (4)0.002 (4)0.004 (4)
O30.079 (6)0.055 (5)0.036 (4)0.012 (5)0.004 (4)0.004 (4)
O40.051 (4)0.043 (4)0.050 (4)0.002 (4)0.011 (3)0.003 (4)
O50.058 (5)0.050 (5)0.042 (4)0.007 (4)0.004 (4)0.005 (4)
O60.089 (6)0.040 (4)0.033 (4)0.003 (4)0.007 (4)0.001 (3)
O70.050 (4)0.051 (5)0.048 (4)0.004 (4)0.014 (3)0.001 (4)
O80.055 (5)0.043 (4)0.046 (4)0.004 (4)0.002 (4)0.005 (4)
O90.067 (5)0.052 (5)0.036 (4)0.001 (4)0.001 (4)0.001 (4)
O100.052 (4)0.050 (5)0.053 (5)0.002 (4)0.008 (4)0.002 (4)
O110.051 (4)0.054 (5)0.041 (4)0.004 (4)0.006 (3)0.005 (4)
O120.103 (8)0.062 (6)0.031 (4)0.003 (6)0.005 (4)0.001 (4)
N10.046 (5)0.043 (5)0.030 (4)0.000 (4)0.002 (3)0.008 (4)
N20.060 (5)0.042 (5)0.030 (4)0.001 (4)0.002 (4)0.003 (4)
N30.042 (4)0.049 (5)0.031 (4)0.003 (4)0.005 (3)0.001 (4)
N40.047 (5)0.041 (5)0.035 (4)0.005 (4)0.001 (4)0.001 (4)
N50.059 (5)0.048 (6)0.020 (4)0.001 (4)0.004 (3)0.009 (3)
N60.054 (5)0.041 (5)0.026 (4)0.010 (4)0.009 (3)0.002 (4)
N70.13 (1)0.040 (6)0.057 (7)0.017 (7)0.002 (7)0.001 (5)
N80.089 (8)0.051 (7)0.053 (6)0.015 (7)0.001 (6)0.002 (5)
N90.053 (5)0.041 (5)0.036 (4)0.003 (4)0.006 (4)0.005 (4)
N100.045 (4)0.044 (5)0.041 (4)0.000 (4)0.005 (4)0.004 (4)
N110.041 (4)0.046 (5)0.027 (4)0.001 (4)0.002 (3)0.001 (4)
N120.045 (4)0.040 (5)0.031 (4)0.003 (4)0.001 (3)0.007 (4)
N130.062 (6)0.056 (6)0.022 (4)0.008 (5)0.008 (4)0.004 (4)
N140.069 (6)0.058 (6)0.024 (4)0.005 (5)0.006 (4)0.014 (4)
N150.083 (8)0.055 (7)0.066 (8)0.008 (6)0.006 (6)0.004 (6)
N160.088 (8)0.061 (8)0.046 (6)0.023 (7)0.004 (5)0.002 (5)
C10.050 (6)0.053 (7)0.035 (5)0.005 (5)0.015 (4)0.001 (5)
C20.050 (6)0.071 (9)0.044 (6)0.005 (6)0.006 (5)0.004 (6)
C30.046 (6)0.08 (1)0.074 (9)0.001 (7)0.002 (6)0.006 (8)
C40.047 (7)0.09 (1)0.075 (9)0.011 (7)0.013 (6)0.015 (8)
C50.064 (8)0.065 (9)0.058 (7)0.014 (7)0.010 (6)0.004 (7)
C60.049 (6)0.056 (7)0.035 (5)0.003 (5)0.008 (4)0.000 (5)
C70.071 (7)0.047 (6)0.027 (5)0.004 (6)0.007 (5)0.004 (4)
C80.054 (6)0.042 (6)0.036 (5)0.003 (5)0.002 (4)0.005 (4)
C90.077 (8)0.042 (7)0.063 (8)0.002 (6)0.007 (7)0.013 (6)
C100.062 (8)0.057 (8)0.08 (1)0.009 (7)0.000 (7)0.014 (8)
C110.058 (7)0.067 (9)0.050 (7)0.017 (7)0.002 (5)0.009 (6)
C120.052 (6)0.060 (8)0.048 (6)0.010 (6)0.002 (5)0.007 (6)
C130.053 (6)0.046 (6)0.032 (5)0.001 (5)0.009 (4)0.007 (4)
C140.048 (6)0.051 (6)0.041 (5)0.002 (5)0.001 (4)0.001 (5)
C150.049 (6)0.043 (6)0.054 (7)0.006 (5)0.003 (5)0.000 (5)
C160.062 (8)0.066 (9)0.068 (9)0.016 (7)0.004 (6)0.000 (7)
C170.09 (1)0.067 (10)0.08 (1)0.029 (9)0.007 (9)0.010 (8)
C180.077 (9)0.046 (8)0.09 (1)0.012 (7)0.012 (8)0.003 (8)
C190.085 (9)0.040 (6)0.052 (7)0.003 (6)0.012 (6)0.008 (5)
C200.066 (7)0.048 (7)0.033 (5)0.002 (6)0.005 (5)0.002 (5)
C210.042 (5)0.054 (7)0.034 (5)0.002 (5)0.003 (4)0.004 (5)
C220.045 (6)0.054 (7)0.059 (7)0.002 (5)0.005 (5)0.003 (6)
C230.035 (5)0.09 (1)0.062 (8)0.008 (6)0.006 (5)0.010 (7)
C240.052 (7)0.070 (9)0.058 (7)0.017 (6)0.001 (6)0.011 (7)
C250.050 (6)0.050 (7)0.060 (7)0.005 (5)0.003 (5)0.006 (6)
C260.040 (5)0.049 (6)0.042 (5)0.003 (5)0.005 (4)0.005 (5)
C270.049 (6)0.042 (6)0.029 (5)0.000 (5)0.001 (4)0.000 (4)
C280.042 (5)0.054 (7)0.027 (4)0.007 (5)0.001 (4)0.009 (4)
C290.067 (7)0.047 (7)0.042 (6)0.005 (6)0.002 (5)0.004 (5)
C300.068 (8)0.065 (9)0.055 (7)0.003 (7)0.011 (6)0.013 (7)
C310.063 (7)0.066 (9)0.061 (8)0.009 (7)0.016 (6)0.015 (7)
C320.058 (7)0.056 (7)0.056 (7)0.013 (6)0.013 (6)0.008 (6)
C330.050 (6)0.048 (6)0.036 (5)0.001 (5)0.010 (4)0.000 (5)
C340.045 (5)0.047 (6)0.046 (6)0.011 (5)0.004 (4)0.006 (5)
C350.058 (7)0.044 (6)0.051 (6)0.011 (5)0.013 (5)0.003 (5)
C360.062 (8)0.068 (9)0.071 (9)0.027 (7)0.008 (7)0.014 (7)
C370.072 (9)0.057 (8)0.09 (1)0.012 (7)0.029 (8)0.021 (8)
C380.072 (9)0.048 (7)0.075 (9)0.008 (7)0.025 (7)0.006 (7)
C390.067 (8)0.061 (8)0.046 (6)0.004 (6)0.012 (6)0.001 (6)
C400.049 (6)0.038 (5)0.039 (5)0.009 (5)0.009 (4)0.000 (4)
C410.054 (6)0.041 (6)0.043 (6)0.004 (5)0.001 (5)0.005 (5)
C420.051 (6)0.032 (5)0.048 (6)0.002 (5)0.009 (4)0.002 (5)
C430.084 (9)0.053 (8)0.025 (5)0.006 (7)0.008 (5)0.007 (5)
C440.070 (8)0.052 (8)0.040 (6)0.005 (7)0.008 (5)0.001 (5)
C450.050 (6)0.076 (9)0.035 (5)0.000 (6)0.000 (4)0.005 (6)
C460.058 (7)0.076 (10)0.062 (8)0.002 (7)0.024 (6)0.009 (7)
C470.077 (10)0.09 (1)0.08 (1)0.016 (9)0.039 (8)0.015 (10)
C480.09 (1)0.08 (1)0.11 (1)0.022 (10)0.05 (1)0.01 (1)
C490.062 (8)0.09 (1)0.074 (10)0.025 (8)0.017 (7)0.004 (9)
C500.054 (6)0.052 (7)0.043 (6)0.007 (5)0.003 (5)0.001 (5)
C510.052 (6)0.043 (6)0.043 (6)0.002 (5)0.001 (5)0.001 (5)
C520.047 (6)0.043 (6)0.042 (5)0.008 (5)0.005 (4)0.005 (5)
C530.055 (7)0.049 (7)0.073 (9)0.001 (6)0.016 (6)0.012 (6)
C540.067 (8)0.049 (7)0.08 (1)0.014 (7)0.006 (7)0.009 (7)
C550.050 (6)0.077 (9)0.046 (6)0.008 (6)0.004 (5)0.009 (6)
C560.043 (5)0.073 (9)0.046 (6)0.005 (6)0.008 (5)0.001 (6)
C570.040 (5)0.049 (6)0.037 (5)0.010 (5)0.000 (4)0.005 (5)
C580.046 (6)0.056 (7)0.055 (7)0.001 (5)0.007 (5)0.009 (6)
C590.056 (7)0.051 (7)0.051 (6)0.012 (6)0.007 (5)0.013 (6)
C600.061 (8)0.08 (1)0.11 (1)0.012 (8)0.025 (9)0.03 (1)
C610.10 (1)0.07 (1)0.16 (2)0.05 (1)0.02 (1)0.04 (1)
C620.082 (10)0.059 (9)0.09 (1)0.017 (8)0.011 (8)0.014 (9)
C630.073 (8)0.056 (8)0.047 (7)0.002 (7)0.004 (6)0.009 (6)
C640.061 (7)0.060 (8)0.031 (5)0.011 (6)0.005 (5)0.001 (5)
C650.046 (6)0.056 (7)0.042 (6)0.002 (5)0.007 (5)0.005 (5)
C660.047 (6)0.068 (9)0.074 (9)0.003 (6)0.004 (6)0.003 (7)
C670.039 (6)0.10 (1)0.09 (1)0.009 (8)0.020 (7)0.00 (1)
C680.052 (7)0.09 (1)0.09 (1)0.027 (8)0.010 (7)0.004 (10)
C690.069 (8)0.054 (8)0.058 (7)0.010 (7)0.006 (6)0.007 (6)
C700.049 (6)0.071 (9)0.036 (5)0.018 (6)0.003 (4)0.003 (6)
C710.059 (7)0.047 (7)0.038 (5)0.007 (5)0.000 (5)0.002 (5)
C720.047 (5)0.057 (7)0.031 (5)0.002 (5)0.004 (4)0.001 (5)
C730.070 (8)0.055 (8)0.057 (7)0.005 (6)0.009 (6)0.010 (6)
C740.073 (8)0.058 (8)0.067 (8)0.005 (7)0.008 (7)0.014 (7)
C750.065 (8)0.049 (7)0.083 (10)0.009 (6)0.019 (7)0.014 (7)
C760.051 (7)0.059 (8)0.09 (1)0.007 (6)0.024 (7)0.011 (8)
C770.043 (5)0.050 (7)0.044 (6)0.006 (5)0.008 (4)0.001 (5)
C780.051 (6)0.053 (7)0.036 (5)0.006 (5)0.008 (4)0.008 (5)
C790.055 (6)0.053 (7)0.038 (5)0.004 (6)0.002 (5)0.001 (5)
C800.070 (8)0.057 (8)0.077 (9)0.017 (7)0.016 (7)0.010 (7)
C810.077 (9)0.065 (9)0.073 (10)0.021 (8)0.012 (8)0.013 (8)
C820.13 (2)0.033 (7)0.11 (1)0.019 (9)0.01 (1)0.023 (8)
C830.063 (8)0.058 (8)0.055 (7)0.009 (6)0.006 (6)0.008 (6)
C840.059 (6)0.047 (6)0.029 (5)0.006 (5)0.003 (4)0.003 (4)
C850.066 (7)0.042 (6)0.039 (6)0.005 (6)0.000 (5)0.011 (5)
C860.059 (6)0.035 (6)0.046 (6)0.002 (5)0.011 (5)0.004 (5)
C870.072 (8)0.051 (7)0.026 (5)0.002 (6)0.008 (5)0.003 (5)
C880.075 (8)0.051 (7)0.022 (4)0.000 (6)0.004 (5)0.000 (4)
Geometric parameters (Å, º) top
Ni1—C431.859 (15)C25—C261.390 (9)
Ni1—C421.860 (11)C25—H240.931
Ni1—C411.869 (12)C26—C271.47 (1)
Ni1—C441.900 (15)C27—H250.951
Ni2—C861.854 (12)C28—C291.50 (2)
Ni2—C871.853 (14)C28—C331.53 (2)
Ni2—C881.860 (14)C28—H260.947
Ni2—C851.888 (12)C29—C301.49 (2)
Mn1—O21.863 (9)C29—H270.954
Mn1—O11.876 (8)C29—H280.956
Mn1—N11.965 (10)C30—C311.55 (2)
Mn1—N22.001 (10)C30—H290.952
Mn1—N52.285 (8)C30—H300.945
Mn1—O32.406 (9)C31—C321.50 (2)
Mn2—O51.857 (9)C31—H310.950
Mn2—O41.882 (8)C31—H320.948
Mn2—N31.977 (10)C32—C331.53 (2)
Mn2—N41.991 (9)C32—H330.943
Mn2—O62.295 (8)C32—H340.954
Mn2—N62.298 (8)C33—H350.952
Mn3—O71.859 (8)C34—C351.46 (1)
Mn3—O81.879 (9)C34—H360.951
Mn3—N91.988 (10)C35—C361.39 (1)
Mn3—N101.987 (9)C35—C401.39 (1)
Mn3—N132.302 (8)C36—C371.39 (1)
Mn3—O92.381 (8)C36—H370.933
Mn4—O111.852 (9)C37—C381.39 (1)
Mn4—O101.888 (9)C37—H380.920
Mn4—N111.976 (10)C38—C391.39 (1)
Mn4—N121.991 (9)C38—H390.946
Mn4—N142.276 (8)C39—C401.39 (1)
Mn4—O122.302 (9)C39—H400.932
O1—C11.34 (1)C45—C461.39 (1)
O2—C201.35 (1)C45—C501.39 (1)
O4—C211.37 (1)C46—C471.39 (1)
O5—C401.35 (1)C46—H410.973
O7—C451.36 (1)C47—C481.39 (1)
O8—C641.34 (1)C47—H420.968
O10—C651.36 (1)C48—C491.39 (1)
O11—C841.34 (1)C48—H430.974
N1—C71.32 (2)C49—C501.39 (1)
N1—C81.46 (1)C49—H441.001
N2—C131.50 (2)C50—C511.42 (1)
N2—C141.26 (2)C51—H450.954
N3—C271.30 (1)C52—C531.55 (2)
N3—C281.49 (1)C52—C571.52 (2)
N4—C331.49 (2)C52—H460.952
N4—C341.28 (2)C53—C541.55 (2)
N5—C411.15 (1)C53—H470.940
N6—C421.19 (1)C53—H480.943
N7—C431.14 (2)C54—C551.53 (2)
N8—C441.10 (2)C54—H490.943
N9—C511.28 (2)C54—H500.951
N9—C521.48 (2)C55—C561.53 (2)
N10—C571.48 (2)C55—H510.955
N10—C581.29 (2)C55—H520.953
N11—C711.29 (2)C56—C571.50 (2)
N11—C721.49 (1)C56—H530.949
N12—C771.49 (2)C56—H540.948
N12—C781.27 (2)C57—H550.949
N13—C851.13 (1)C58—C591.46 (2)
N14—C861.19 (1)C58—H560.945
N15—C871.18 (2)C59—C601.39 (1)
N16—C881.15 (2)C59—C641.39 (1)
C1—C21.39 (1)C60—C611.39 (1)
C1—C61.39 (1)C60—H570.936
C2—C31.39 (1)C61—C621.39 (1)
C2—H10.927C61—H580.980
C3—C41.39 (1)C62—C631.39 (1)
C3—H20.937C62—H590.931
C4—C51.39 (1)C63—C641.39 (1)
C4—H30.942C63—H600.961
C5—C61.39 (1)C65—C661.39 (1)
C5—H40.970C65—C701.39 (1)
C6—C71.41 (1)C66—C671.39 (1)
C7—H50.950C66—H610.953
C8—C91.53 (2)C67—C681.39 (1)
C8—C131.53 (2)C67—H620.932
C8—H60.949C68—C691.39 (1)
C9—C101.52 (2)C68—H630.968
C9—H70.948C69—C701.39 (1)
C9—H80.945C69—H640.947
C10—C111.56 (2)C70—C711.45 (1)
C10—H90.949C71—H650.944
C10—H100.950C72—C731.50 (2)
C11—C121.50 (2)C72—C771.51 (2)
C11—H110.945C72—H660.953
C11—H120.953C73—C741.48 (2)
C12—C131.52 (2)C73—H670.950
C12—H130.950C73—H680.959
C12—H140.956C74—C751.54 (2)
C13—H150.954C74—H690.960
C14—C151.48 (1)C74—H700.948
C14—H160.950C75—C761.56 (2)
C15—C161.39 (1)C75—H710.953
C15—C201.39 (1)C75—H720.942
C16—C171.39 (1)C76—C771.52 (2)
C16—H170.963C76—H730.949
C17—C181.39 (1)C76—H740.946
C17—H180.944C77—H750.950
C18—C191.39 (1)C78—C791.47 (1)
C18—H190.932C78—H760.951
C19—C201.39 (1)C79—C801.39 (1)
C19—H200.957C79—C841.39 (1)
C21—C221.390 (10)C80—C811.39 (1)
C21—C261.390 (10)C80—H770.926
C22—C231.39 (1)C81—C821.39 (1)
C22—H210.952C81—H780.939
C23—C241.39 (1)C82—C831.39 (1)
C23—H220.944C82—H790.906
C24—C251.39 (1)C83—C841.39 (1)
C24—H230.974C83—H800.923
C41—Ni1—C42178.0 (5)C28—C29—H27109.8
C41—Ni1—C4385.7 (5)C28—C29—H28109.4
C41—Ni1—C4493.1 (5)C30—C29—H27109.5
C42—Ni1—C4392.3 (5)C30—C29—H28108.8
C42—Ni1—C4488.9 (5)H27—C29—H28108.7
C43—Ni1—C44177.7 (6)C29—C30—C31110 (1)
C85—Ni2—C86178.0 (6)C29—C30—H29109.9
C85—Ni2—C8793.1 (5)C29—C30—H30109.9
C85—Ni2—C8887.4 (5)C31—C30—H29108.4
C86—Ni2—C8788.8 (5)C31—C30—H30108.7
C86—Ni2—C8890.8 (5)H29—C30—H30109.7
C87—Ni2—C88177.6 (6)C30—C31—C32112 (1)
O1—Mn1—O291.5 (4)C30—C31—H31108.4
O1—Mn1—O389.6 (3)C30—C31—H32108.5
O1—Mn1—N193.8 (4)C32—C31—H31108.8
O1—Mn1—N2176.6 (4)C32—C31—H32108.8
O1—Mn1—N593.7 (3)H31—C31—H32109.7
O2—Mn1—O391.0 (4)C31—C32—C33110 (1)
O2—Mn1—N1170.2 (4)C31—C32—H33110.0
O2—Mn1—N291.9 (4)C31—C32—H34109.6
O2—Mn1—N593.7 (4)C33—C32—H33108.9
O3—Mn1—N180.8 (4)C33—C32—H34108.2
O3—Mn1—N290.9 (4)H33—C32—H34109.7
O3—Mn1—N5174.2 (3)N4—C33—C28106.7 (9)
N1—Mn1—N283.0 (4)N4—C33—C32115.6 (10)
N1—Mn1—N594.2 (4)N4—C33—H35108.2
N2—Mn1—N585.5 (4)C28—C33—C32111.0 (9)
O4—Mn2—O592.1 (4)C28—C33—H35107.8
O4—Mn2—O691.4 (4)C32—C33—H35107.4
O4—Mn2—N393.4 (4)N4—C34—C35124.2 (9)
O4—Mn2—N4174.4 (4)N4—C34—H36117.9
O4—Mn2—N696.5 (4)C35—C34—H36117.8
O5—Mn2—O692.3 (4)C34—C35—C36116.8 (7)
O5—Mn2—N3174.5 (4)C34—C35—C40123.2 (7)
O5—Mn2—N492.0 (4)C36—C35—C40120.0 (6)
O5—Mn2—N693.3 (4)C35—C36—C37120.0 (7)
O6—Mn2—N387.1 (3)C35—C36—H37123.7
O6—Mn2—N484.7 (4)C37—C36—H37116.3
O6—Mn2—N6170.2 (3)C36—C37—C38120.0 (7)
N3—Mn2—N482.5 (4)C36—C37—H38120.4
N3—Mn2—N686.6 (4)C38—C37—H38119.6
N4—Mn2—N687.1 (4)C37—C38—C39120.0 (6)
O7—Mn3—O891.4 (4)C37—C38—H39118.7
O7—Mn3—O991.8 (3)C39—C38—H39121.1
O7—Mn3—N993.4 (4)C38—C39—C40120.0 (7)
O7—Mn3—N10175.8 (4)C38—C39—H40118.5
O7—Mn3—N1394.2 (4)C40—C39—H40121.3
O8—Mn3—O989.7 (3)O5—C40—C35123.5 (7)
O8—Mn3—N9172.2 (4)O5—C40—C39116.5 (7)
O8—Mn3—N1092.8 (4)C35—C40—C39120.0 (6)
O8—Mn3—N1393.7 (4)Ni1—C41—N5176 (1)
O9—Mn3—N984.0 (4)Ni1—C42—N6179 (1)
O9—Mn3—N1088.8 (4)Ni1—C43—N7174 (1)
O9—Mn3—N13173.0 (4)Ni1—C44—N8178 (1)
N9—Mn3—N1082.5 (4)O7—C45—C46117.2 (7)
N9—Mn3—N1392.1 (4)O7—C45—C50122.8 (7)
N10—Mn3—N1385.0 (4)C46—C45—C50120.0 (7)
O10—Mn4—O1190.7 (4)C45—C46—C47120.0 (8)
O10—Mn4—O1291.4 (4)C45—C46—H41118.6
O10—Mn4—N1194.0 (4)C47—C46—H41120.8
O10—Mn4—N12173.8 (4)C46—C47—C48120.0 (8)
O10—Mn4—N1496.7 (4)C46—C47—H42121.6
O11—Mn4—O1290.8 (4)C48—C47—H42117.7
O11—Mn4—N11175.3 (4)C47—C48—C49120.0 (8)
O11—Mn4—N1292.6 (4)C47—C48—H43117.3
O11—Mn4—N1492.9 (4)C49—C48—H43122.7
O12—Mn4—N1188.4 (4)C48—C49—C50120.0 (7)
O12—Mn4—N1283.4 (4)C48—C49—H44119.6
O12—Mn4—N14171.0 (4)C50—C49—H44120.4
N11—Mn4—N1282.7 (4)C45—C50—C49120.0 (7)
N11—Mn4—N1487.2 (4)C45—C50—C51123.9 (8)
N12—Mn4—N1488.3 (4)C49—C50—C51116.1 (8)
Mn1—O1—C1128.1 (6)N9—C51—C50127 (1)
Mn1—O2—C20129.5 (6)N9—C51—H45115.8
Mn2—O4—C21127.7 (6)C50—C51—H45117.0
Mn2—O5—C40127.5 (6)N9—C52—C53114.8 (9)
Mn3—O7—C45128.6 (7)N9—C52—C57107.7 (9)
Mn3—O8—C64128.8 (7)N9—C52—H46108.2
Mn4—O10—C65126.1 (7)C53—C52—C57110.0 (10)
Mn4—O11—C84129.3 (7)C53—C52—H46108.3
Mn1—N1—C7123.7 (8)C57—C52—H46107.6
Mn1—N1—C8114.5 (7)C52—C53—C54108 (1)
C7—N1—C8121 (1)C52—C53—H47110.4
Mn1—N2—C13111.2 (7)C52—C53—H48110.1
Mn1—N2—C14127.1 (8)C54—C53—H47108.2
C13—N2—C14121.7 (10)C54—C53—H48108.6
Mn2—N3—C27124.5 (8)H47—C53—H48110.9
Mn2—N3—C28113.4 (7)C53—C54—C55109 (1)
C27—N3—C28122.1 (10)C53—C54—H49107.9
Mn2—N4—C33111.6 (7)C53—C54—H50107.7
Mn2—N4—C34125.6 (8)C55—C54—H49111.1
C33—N4—C34122.8 (9)C55—C54—H50110.4
Mn1—N5—C41164.2 (9)H49—C54—H50109.9
Mn2—N6—C42166.2 (9)C54—C55—C56109 (1)
Mn3—N9—C51124.0 (8)C54—C55—H51110.1
Mn3—N9—C52112.1 (7)C54—C55—H52109.3
C51—N9—C52123 (1)C56—C55—H51109.6
Mn3—N10—C57112.2 (7)C56—C55—H52109.5
Mn3—N10—C58125.1 (9)H51—C55—H52108.8
C57—N10—C58122.7 (10)C55—C56—C57109.0 (10)
Mn4—N11—C71125.0 (8)C55—C56—H53109.9
Mn4—N11—C72113.0 (7)C55—C56—H54109.5
C71—N11—C72121 (1)C57—C56—H53109.3
Mn4—N12—C77112.5 (7)C57—C56—H54109.4
Mn4—N12—C78124.2 (8)H53—C56—H54109.8
C77—N12—C78123.2 (10)N10—C57—C52104.6 (8)
Mn3—N13—C85162 (1)N10—C57—C56117.2 (9)
Mn4—N14—C86163 (1)N10—C57—H55107.4
O1—C1—C2116.3 (7)C52—C57—C56112 (1)
O1—C1—C6123.7 (7)C52—C57—H55107.5
C2—C1—C6120.0 (6)C56—C57—H55107.1
C1—C2—C3120.0 (7)N10—C58—C59124 (1)
C1—C2—H1122.3N10—C58—H56117.3
C3—C2—H1117.6C59—C58—H56117.9
C2—C3—C4120.0 (7)C58—C59—C60115.2 (9)
C2—C3—H2118.1C58—C59—C64124.2 (8)
C4—C3—H2121.7C60—C59—C64120.0 (7)
C3—C4—C5120.0 (7)C59—C60—C61120.0 (8)
C3—C4—H3118.7C59—C60—H57122.0
C5—C4—H3121.3C61—C60—H57117.9
C4—C5—C6120.0 (7)C60—C61—C62120.0 (8)
C4—C5—H4116.3C60—C61—H58117.8
C6—C5—H4123.6C62—C61—H58122.3
C1—C6—C5120.0 (6)C61—C62—C63120.0 (8)
C1—C6—C7124.0 (8)C61—C62—H59118.5
C5—C6—C7115.9 (8)C63—C62—H59121.4
N1—C7—C6126 (1)C62—C63—C64120.0 (7)
N1—C7—H5116.6C62—C63—H60118.3
C6—C7—H5116.8C64—C63—H60121.6
N1—C8—C9117 (1)O8—C64—C59123.2 (8)
N1—C8—C13107.5 (9)O8—C64—C63116.8 (7)
N1—C8—H6106.9C59—C64—C63120.0 (7)
C9—C8—C13111.2 (9)O10—C65—C66115.1 (7)
C9—C8—H6106.9O10—C65—C70124.9 (7)
C13—C8—H6106.6C66—C65—C70120.0 (7)
C8—C9—C10108 (1)C65—C66—C67120.0 (7)
C8—C9—H7109.6C65—C66—H61124.1
C8—C9—H8109.7C67—C66—H61115.9
C10—C9—H7109.6C66—C67—C68120.0 (7)
C10—C9—H8109.8C66—C67—H62118.1
H7—C9—H8110.0C68—C67—H62121.8
C9—C10—C11112 (1)C67—C68—C69120.0 (7)
C9—C10—H9108.6C67—C68—H63121.9
C9—C10—H10108.7C69—C68—H63118.0
C11—C10—H9108.6C68—C69—C70120.0 (7)
C11—C10—H10108.9C68—C69—H64116.6
H9—C10—H10109.5C70—C69—H64123.4
C10—C11—C12109 (1)C65—C70—C69120.0 (7)
C10—C11—H11109.9C65—C70—C71123.8 (8)
C10—C11—H12109.4C69—C70—C71116.1 (8)
C12—C11—H11109.2N11—C71—C70125 (1)
C12—C11—H12109.2N11—C71—H65117.8
H11—C11—H12109.6C70—C71—H65117.0
C11—C12—C13112 (1)N11—C72—C73117 (1)
C11—C12—H13108.9N11—C72—C77106.2 (9)
C11—C12—H14108.7N11—C72—H66106.4
C13—C12—H13109.3C73—C72—C77111.6 (10)
C13—C12—H14108.7C73—C72—H66107.2
H13—C12—H14109.0C77—C72—H66107.0
N2—C13—C8107.1 (8)C72—C73—C74110 (1)
N2—C13—C12117.5 (10)C72—C73—H67108.7
N2—C13—H15107.1C72—C73—H68108.4
C8—C13—C12110.8 (10)C74—C73—H67110.5
C8—C13—H15107.0C74—C73—H68109.5
C12—C13—H15106.8H67—C73—H68108.7
N2—C14—C15124.5 (10)C73—C74—C75111 (1)
N2—C14—H16117.8C73—C74—H69109.8
C15—C14—H16117.7C73—C74—H70110.8
C14—C15—C16116.9 (8)C75—C74—H69107.6
C14—C15—C20122.8 (7)C75—C74—H70108.1
C16—C15—C20120.0 (7)H69—C74—H70108.8
C15—C16—C17120.0 (7)C74—C75—C76110 (1)
C15—C16—H17120.9C74—C75—H71108.5
C17—C16—H17118.9C74—C75—H72109.7
C16—C17—C18120.0 (7)C76—C75—H71109.2
C16—C17—H18121.2C76—C75—H72109.6
C18—C17—H18118.5H71—C75—H72109.9
C17—C18—C19120.0 (7)C75—C76—C77109 (1)
C17—C18—H19119.5C75—C76—H73109.2
C19—C18—H19120.5C75—C76—H74109.5
C18—C19—C20120.0 (7)C77—C76—H73109.4
C18—C19—H20118.4C77—C76—H74109.7
C20—C19—H20121.6H73—C76—H74109.9
O2—C20—C15123.9 (7)N12—C77—C72107.9 (9)
O2—C20—C19116.1 (7)N12—C77—C76115 (1)
C15—C20—C19120.0 (6)N12—C77—H75107.0
O4—C21—C22117.2 (6)C72—C77—C76111.1 (10)
O4—C21—C26122.7 (6)C72—C77—H75106.8
C22—C21—C26120.0 (6)C76—C77—H75107.7
C21—C22—C23120.0 (6)N12—C78—C79126.9 (10)
C21—C22—H21121.3N12—C78—H76117.2
C23—C22—H21118.6C79—C78—H76115.9
C22—C23—C24120.0 (6)C78—C79—C80117.8 (8)
C22—C23—H22119.0C78—C79—C84122.2 (7)
C24—C23—H22121.0C80—C79—C84120.0 (7)
C23—C24—C25120.0 (6)C79—C80—C81120.0 (7)
C23—C24—H23119.9C79—C80—H77122.2
C25—C24—H23120.1C81—C80—H77117.8
C24—C25—C26120.0 (6)C80—C81—C82120.0 (7)
C24—C25—H24120.4C80—C81—H78119.9
C26—C25—H24119.5C82—C81—H78120.1
C21—C26—C25120.0 (6)C81—C82—C83120.0 (7)
C21—C26—C27124.1 (7)C81—C82—H79115.2
C25—C26—C27115.8 (7)C83—C82—H79124.8
N3—C27—C26125.2 (10)C82—C83—C84120.0 (7)
N3—C27—H25117.5C82—C83—H80117.9
C26—C27—H25117.3C84—C83—H80122.1
N3—C28—C29117.8 (9)O11—C84—C79123.1 (7)
N3—C28—C33104.5 (8)O11—C84—C83116.9 (7)
N3—C28—H26107.5C79—C84—C83120.0 (6)
C29—C28—C33111.7 (10)Ni2—C85—N13179 (1)
C29—C28—H26107.6Ni2—C86—N14176 (1)
C33—C28—H26107.3Ni2—C87—N15176 (1)
C28—C29—C30110 (1)Ni2—C88—N16175 (1)
Mn1—O1—C1—C2177.7 (6)N6—Mn2—N4—C33101.2 (7)
Mn1—O1—C1—C60 (1)N6—Mn2—N4—C3478.5 (10)
Mn1—O2—C20—C154 (1)N9—Mn3—O7—C454.2 (8)
Mn1—O2—C20—C19174.3 (7)N9—Mn3—N10—C5719.3 (7)
Mn1—N1—C7—C63 (1)N9—Mn3—N10—C58162 (1)
Mn1—N1—C8—C9158.3 (8)N9—Mn3—N13—C8569 (3)
Mn1—N1—C8—C1332 (1)N9—C51—C50—C453 (1)
Mn1—N2—C13—C836.8 (10)N9—C51—C50—C49177 (1)
Mn1—N2—C13—C12162.2 (8)N9—C52—C53—C54178 (1)
Mn1—N2—C14—C155 (1)N9—C52—C57—N1048 (1)
Mn2—O4—C21—C22169.5 (6)N9—C52—C57—C56176.5 (9)
Mn2—O4—C21—C269 (1)N10—Mn3—O8—C647.5 (9)
Mn2—O5—C40—C3517 (1)N10—Mn3—N9—C51176.9 (10)
Mn2—O5—C40—C39160.8 (7)N10—Mn3—N9—C529.3 (7)
Mn2—N3—C27—C265 (1)N10—Mn3—N13—C8512 (3)
Mn2—N3—C28—C29163.6 (8)N10—C57—C52—C53173.9 (9)
Mn2—N3—C28—C3339.0 (10)N10—C57—C56—C55179.7 (9)
Mn2—N4—C33—C2839.2 (9)N10—C58—C59—C60175 (1)
Mn2—N4—C33—C32163.1 (8)N10—C58—C59—C644 (1)
Mn2—N4—C34—C352 (1)N11—Mn4—O10—C658.8 (8)
Mn3—O7—C45—C46176.7 (7)N11—Mn4—N12—C7710.3 (7)
Mn3—O7—C45—C503 (1)N11—Mn4—N12—C78172.6 (9)
Mn3—O8—C64—C590 (1)N11—Mn4—N14—C8626 (3)
Mn3—O8—C64—C63178.5 (7)N11—C71—C70—C655 (1)
Mn3—N9—C51—C501 (1)N11—C71—C70—C69178.8 (10)
Mn3—N9—C52—C53157.7 (8)N11—C72—C73—C74179.6 (10)
Mn3—N9—C52—C5734.8 (10)N11—C72—C77—N1244 (1)
Mn3—N10—C57—C5241.9 (9)N11—C72—C77—C76172.7 (10)
Mn3—N10—C57—C56167.4 (8)N12—Mn4—O11—C8415.1 (8)
Mn3—N10—C58—C597 (1)N12—Mn4—N11—C71165.3 (9)
Mn4—O10—C65—C66175.3 (7)N12—Mn4—N11—C7216.1 (6)
Mn4—O10—C65—C702 (1)N12—Mn4—N14—C8656 (3)
Mn4—O11—C84—C7915 (1)N12—C77—C72—C73174.5 (9)
Mn4—O11—C84—C83165.5 (7)N12—C77—C76—C75179.8 (10)
Mn4—N11—C71—C704 (1)N12—C78—C79—C80173 (1)
Mn4—N11—C72—C73163.8 (8)N12—C78—C79—C843 (1)
Mn4—N11—C72—C7737 (1)N13—Mn3—O7—C4588.1 (8)
Mn4—N12—C77—C7233.6 (10)N13—Mn3—O8—C6492.6 (9)
Mn4—N12—C77—C76158.9 (8)N13—Mn3—N9—C5192.3 (10)
Mn4—N12—C78—C790 (1)N13—Mn3—N9—C5294.0 (7)
O1—Mn1—O2—C20179.7 (9)N13—Mn3—N10—C5773.5 (7)
O1—Mn1—N1—C73.3 (9)N13—Mn3—N10—C58104 (1)
O1—Mn1—N1—C8171.3 (7)N14—Mn4—O10—C6596.5 (9)
O1—Mn1—N5—C41158 (3)N14—Mn4—O11—C8473.4 (8)
O1—C1—C2—C3177.5 (8)N14—Mn4—N11—C71106.1 (9)
O1—C1—C6—C5177.3 (8)N14—Mn4—N11—C7272.6 (7)
O1—C1—C6—C70 (1)N14—Mn4—N12—C7797.7 (7)
O2—Mn1—O1—C1173.6 (8)N14—Mn4—N12—C7885.2 (9)
O2—Mn1—N2—C13172.4 (7)C1—C2—C3—C40 (1)
O2—Mn1—N2—C145 (1)C1—C6—C5—C40 (1)
O2—Mn1—N5—C41109 (3)C2—C1—C6—C50 (1)
O2—C20—C15—C146 (1)C2—C1—C6—C7176.8 (9)
O2—C20—C15—C16178.7 (9)C2—C3—C4—C50 (1)
O2—C20—C19—C18178.8 (9)C3—C2—C1—C60 (1)
O3—Mn1—O1—C182.6 (8)C3—C4—C5—C60 (1)
O3—Mn1—O2—C2090.1 (9)C4—C5—C6—C7177.0 (9)
O3—Mn1—N1—C792.3 (9)C6—C7—N1—C8170.7 (10)
O3—Mn1—N1—C882.3 (7)C7—N1—C8—C926 (1)
O3—Mn1—N2—C1396.6 (7)C7—N1—C8—C13153.0 (10)
O3—Mn1—N2—C1485 (1)C8—C9—C10—C1157 (1)
O4—Mn2—O5—C40161.8 (8)C8—C13—N2—C14144 (1)
O4—Mn2—N3—C2713.7 (9)C8—C13—C12—C1156 (1)
O4—Mn2—N3—C28169.0 (7)C9—C8—C13—C1257 (1)
O4—Mn2—N6—C42125 (3)C9—C10—C11—C1256 (1)
O4—C21—C22—C23179.4 (8)C10—C9—C8—C1357 (1)
O4—C21—C26—C25179.3 (8)C10—C11—C12—C1354 (1)
O4—C21—C26—C274 (1)C12—C13—N2—C1419 (1)
O5—Mn2—O4—C21163.2 (8)C13—N2—C14—C15172.2 (9)
O5—Mn2—N4—C33165.6 (7)C14—C15—C16—C17173.1 (9)
O5—Mn2—N4—C3414.7 (10)C14—C15—C20—C19172.6 (9)
O5—C40—C35—C341 (1)C15—C16—C17—C180 (1)
O5—C40—C35—C36178.5 (8)C15—C20—C19—C180 (1)
O5—C40—C39—C38178.7 (8)C16—C15—C20—C190 (1)
O6—Mn2—O4—C2170.8 (8)C16—C17—C18—C190 (1)
O6—Mn2—O5—C40106.7 (8)C17—C16—C15—C200 (1)
O6—Mn2—N3—C2777.5 (9)C17—C18—C19—C200 (1)
O6—Mn2—N3—C2899.8 (7)C21—C22—C23—C240 (1)
O6—Mn2—N4—C3373.5 (7)C21—C26—C25—C240 (1)
O6—Mn2—N4—C34106.8 (10)C22—C21—C26—C250 (1)
O7—Mn3—O8—C64173.1 (8)C22—C21—C26—C27175.8 (8)
O7—Mn3—N9—C52171.7 (7)C22—C23—C24—C250 (1)
O7—C45—C46—C47180.0 (9)C23—C22—C21—C260 (1)
O7—C45—C50—C49180.0 (9)C23—C24—C25—C260 (1)
O7—C45—C50—C511 (1)C24—C25—C26—C27176.2 (8)
O8—Mn3—O7—C45178.1 (8)C26—C27—N3—C28177.8 (9)
O8—Mn3—N10—C57167.0 (7)C27—N3—C28—C2913 (1)
O8—Mn3—N10—C5811 (1)C27—N3—C28—C33138 (1)
O8—Mn3—N13—C85105 (3)C28—C29—C30—C3157 (1)
O8—C64—C59—C588 (1)C28—C33—N4—C34140 (1)
O8—C64—C59—C60179.0 (10)C28—C33—C32—C3153 (1)
O8—C64—C63—C62179.0 (9)C29—C28—C33—C3256 (1)
O9—Mn3—O7—C4588.3 (8)C29—C30—C31—C3256 (1)
O9—Mn3—O8—C6481.3 (8)C30—C29—C28—C3358 (1)
O9—Mn3—N9—C5193.5 (10)C30—C31—C32—C3353 (1)
O9—Mn3—N9—C5280.2 (7)C32—C33—N4—C3416 (1)
O9—Mn3—N10—C57103.4 (7)C33—N4—C34—C35177.4 (10)
O9—Mn3—N10—C5878 (1)C34—C35—C36—C37179.9 (9)
O10—Mn4—O11—C84170.2 (8)C34—C35—C40—C39179.8 (9)
O10—Mn4—N11—C719.5 (9)C35—C36—C37—C380 (1)
O10—Mn4—N11—C72169.2 (7)C35—C40—C39—C380 (1)
O10—Mn4—N14—C86120 (3)C36—C35—C40—C390 (1)
O10—C65—C66—C67178.3 (9)C36—C37—C38—C390 (1)
O10—C65—C70—C69178.1 (9)C37—C36—C35—C400 (1)
O10—C65—C70—C716 (1)C37—C38—C39—C400 (1)
O11—Mn4—O10—C65170.5 (8)C45—C46—C47—C480 (1)
O11—Mn4—N12—C77169.4 (7)C45—C50—C49—C480 (1)
O11—Mn4—N12—C787.6 (9)C46—C45—C50—C490 (1)
O11—Mn4—N14—C86148 (3)C46—C45—C50—C51178.8 (9)
O11—C84—C79—C783 (1)C46—C47—C48—C490 (1)
O11—C84—C79—C80179.3 (8)C47—C46—C45—C500 (1)
O11—C84—C83—C82179.3 (9)C47—C48—C49—C500 (1)
O12—Mn4—O10—C6579.7 (8)C48—C49—C50—C51178 (1)
O12—Mn4—O11—C8498.4 (8)C50—C51—N9—C52174.3 (10)
O12—Mn4—N11—C7181.7 (9)C51—N9—C52—C5328 (1)
O12—Mn4—N11—C7299.6 (7)C51—N9—C52—C57151 (1)
O12—Mn4—N12—C7778.9 (7)C52—C53—C54—C5559 (1)
O12—Mn4—N12—C7898.1 (9)C52—C57—N10—C58139 (1)
N1—Mn1—O1—C11.9 (8)C52—C57—C56—C5558 (1)
N1—Mn1—N2—C1316.0 (7)C53—C52—C57—C5657 (1)
N1—Mn1—N2—C14165 (1)C53—C54—C55—C5661 (1)
N1—Mn1—N5—C4164 (3)C54—C53—C52—C5756 (1)
N1—C7—C6—C11 (1)C54—C55—C56—C5759 (1)
N1—C7—C6—C5175 (1)C56—C57—N10—C5814 (1)
N1—C8—C9—C10178.2 (10)C57—N10—C58—C59170 (1)
N1—C8—C13—N243 (1)C58—C59—C60—C61171 (1)
N1—C8—C13—C12172.9 (9)C58—C59—C64—C63170.4 (10)
N2—Mn1—O2—C200.9 (9)C59—C60—C61—C620 (1)
N2—Mn1—N1—C7175.6 (9)C59—C64—C63—C620 (1)
N2—Mn1—N1—C89.8 (7)C60—C59—C64—C630 (1)
N2—Mn1—N5—C4118 (3)C60—C61—C62—C630 (1)
N2—C13—C8—C9173.1 (10)C61—C60—C59—C640 (1)
N2—C13—C12—C11179.8 (9)C61—C62—C63—C640 (1)
N2—C14—C15—C16173 (1)C65—C66—C67—C680 (1)
N2—C14—C15—C200 (1)C65—C70—C69—C680 (1)
N3—Mn2—O4—C2116.3 (8)C66—C65—C70—C690 (1)
N3—Mn2—N4—C3314.3 (7)C66—C65—C70—C71175.8 (9)
N3—Mn2—N4—C34165 (1)C66—C67—C68—C690 (1)
N3—Mn2—N6—C4232 (3)C67—C66—C65—C700 (1)
N3—C27—C26—C217 (1)C67—C68—C69—C700 (1)
N3—C27—C26—C25177.0 (10)C68—C69—C70—C71176.1 (9)
N3—C28—C29—C30179.6 (10)C70—C71—N11—C72174.3 (9)
N3—C28—C33—N448 (1)C71—N11—C72—C7317 (1)
N3—C28—C33—C32175.4 (9)C71—N11—C72—C77143 (1)
N4—Mn2—O5—C4022.0 (8)C72—C73—C74—C7557 (1)
N4—Mn2—N3—C27162.5 (9)C72—C77—N12—C78149 (1)
N4—Mn2—N3—C2814.8 (7)C72—C77—C76—C7556 (1)
N4—Mn2—N6—C4250 (3)C73—C72—C77—C7657 (1)
N4—C33—C28—C29177.1 (8)C73—C74—C75—C7656 (1)
N4—C33—C32—C31174.8 (10)C74—C73—C72—C7757 (1)
N4—C34—C35—C36171 (1)C74—C75—C76—C7755 (1)
N4—C34—C35—C408 (1)C76—C77—N12—C7824 (1)
N5—Mn1—O1—C192.6 (8)C77—N12—C78—C79176.2 (9)
N5—Mn1—O2—C2086.5 (9)C78—C79—C80—C81177.2 (9)
N5—Mn1—N1—C790.7 (9)C78—C79—C84—C83177.1 (9)
N5—Mn1—N1—C894.8 (7)C79—C80—C81—C820 (1)
N5—Mn1—N2—C1378.8 (7)C79—C84—C83—C820 (1)
N5—Mn1—N2—C1499 (1)C80—C79—C84—C830 (1)
N6—Mn2—O4—C21103.3 (8)C80—C81—C82—C830 (1)
N6—Mn2—O5—C4065.2 (8)C81—C80—C79—C840 (1)
N6—Mn2—N3—C27110.0 (9)C81—C82—C83—C840 (1)
N6—Mn2—N3—C2872.7 (7)C81—C82—C83—C840 (1)
 

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