Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680500379X/ob6463sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680500379X/ob6463Isup2.hkl |
CCDC reference: 269831
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (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
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.
[Mn2Ni(C20H20N2O2)2(CN)4(H2O)2] | F(000) = 1960.0 |
Mr = 949.44 | Dx = 1.290 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: P 2yb | Cell parameters from 25 reflections |
a = 23.260 (2) Å | θ = 10.4–12.6° |
b = 13.872 (2) Å | µ = 0.94 mm−1 |
c = 15.182 (3) Å | T = 298 K |
β = 93.79 (4)° | Prismatic, brown |
V = 4888 (2) Å3 | 0.60 × 0.60 × 0.20 mm |
Z = 4 |
Rigaku AFC-7R diffractometer | Rint = 0.086 |
ω–2θ scans | θmax = 27.6° |
Absorption correction: ψ scan (North et al., 1968) | h = 0→30 |
Tmin = 0.530, Tmax = 0.828 | k = 0→18 |
12714 measured reflections | l = −19→19 |
11688 independent reflections | 3 standard reflections every 150 reflections |
8645 reflections with I > 2σ(I) | intensity decay: 6.2% |
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) = 0.290 | Δρmax = 2.49 e Å−3 |
S = 1.07 | Δρmin = −0.71 e Å−3 |
8645 reflections | Absolute structure: Flack (1983), no Friedel pair |
1004 parameters | Absolute structure parameter: 0.01 (3) |
H-atom parameters constrained |
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). |
x | y | z | Uiso*/Ueq | ||
Ni1 | −0.00778 (6) | 0.8466 (1) | 0.75358 (8) | 0.0414 (3) | |
Ni2 | 0.50695 (7) | 0.1882 (1) | 0.25429 (8) | 0.0423 (3) | |
Mn1 | 0.03311 (7) | 0.8001 (1) | 0.4213 (1) | 0.0398 (4) | |
Mn2 | −0.02460 (7) | 0.8911 (1) | 1.0983 (1) | 0.0378 (4) | |
Mn3 | 0.47366 (7) | 0.2391 (1) | −0.0885 (1) | 0.0399 (4) | |
Mn4 | 0.52628 (7) | 0.1388 (1) | 0.5990 (1) | 0.0395 (4) | |
O1 | −0.0408 (4) | 0.8017 (6) | 0.3637 (5) | 0.047 (2) | |
O2 | 0.0443 (4) | 0.9298 (7) | 0.3954 (6) | 0.049 (2) | |
O3 | 0.0726 (4) | 0.7526 (7) | 0.2853 (5) | 0.057 (2) | |
O4 | 0.0535 (3) | 0.8883 (7) | 1.1393 (6) | 0.049 (2) | |
O5 | −0.0352 (4) | 0.7632 (7) | 1.1296 (5) | 0.050 (2) | |
O6 | −0.0512 (5) | 0.9457 (7) | 1.2324 (5) | 0.054 (2) | |
O7 | 0.5478 (4) | 0.2415 (7) | −0.1274 (5) | 0.049 (2) | |
O8 | 0.4654 (4) | 0.1080 (6) | −0.1178 (6) | 0.048 (2) | |
O9 | 0.4326 (4) | 0.2815 (7) | −0.2311 (5) | 0.052 (2) | |
O10 | 0.4485 (4) | 0.1402 (7) | 0.6277 (6) | 0.052 (2) | |
O11 | 0.5352 (4) | 0.2657 (7) | 0.6353 (5) | 0.048 (2) | |
O12 | 0.5558 (5) | 0.0851 (8) | 0.7381 (6) | 0.066 (3) | |
N1 | 0.0333 (4) | 0.6596 (7) | 0.4378 (6) | 0.040 (2) | |
N2 | 0.1108 (4) | 0.7906 (7) | 0.4855 (6) | 0.044 (2) | |
N3 | −0.0214 (4) | 1.0277 (8) | 1.0619 (6) | 0.041 (2) | |
N4 | −0.1077 (4) | 0.9067 (7) | 1.0604 (6) | 0.041 (2) | |
N5 | 0.0000 (4) | 0.8316 (7) | 0.5567 (5) | 0.042 (2) | |
N6 | −0.0102 (4) | 0.8534 (7) | 0.9540 (5) | 0.040 (2) | |
N7 | 0.0541 (7) | 0.6571 (10) | 0.7542 (9) | 0.075 (4) | |
N8 | −0.0616 (6) | 1.0429 (10) | 0.7443 (8) | 0.064 (3) | |
N9 | 0.4724 (4) | 0.3804 (7) | −0.0671 (6) | 0.043 (2) | |
N10 | 0.3955 (4) | 0.2463 (8) | −0.0435 (6) | 0.043 (2) | |
N11 | 0.5237 (4) | 0.0031 (7) | 0.5593 (5) | 0.038 (2) | |
N12 | 0.6094 (4) | 0.1254 (7) | 0.5777 (6) | 0.039 (2) | |
N13 | 0.5041 (5) | 0.2079 (8) | 0.0560 (6) | 0.047 (2) | |
N14 | 0.5099 (5) | 0.1809 (9) | 0.4546 (6) | 0.051 (2) | |
N15 | 0.5654 (6) | −0.008 (1) | 0.2573 (9) | 0.068 (3) | |
N16 | 0.4398 (6) | 0.374 (1) | 0.2510 (8) | 0.066 (3) | |
C1 | −0.0767 (3) | 0.7270 (5) | 0.3470 (5) | 0.046 (3) | |
C2 | −0.1285 (3) | 0.7479 (5) | 0.3001 (6) | 0.055 (3) | |
C3 | −0.1671 (3) | 0.6743 (7) | 0.2770 (6) | 0.067 (4) | |
C4 | −0.1539 (3) | 0.5797 (6) | 0.3009 (7) | 0.070 (4) | |
C5 | −0.1021 (4) | 0.5588 (5) | 0.3478 (6) | 0.062 (3) | |
C6 | −0.0635 (3) | 0.6324 (6) | 0.3709 (5) | 0.047 (3) | |
C7 | −0.0110 (6) | 0.6037 (9) | 0.4146 (7) | 0.048 (3) | |
C8 | 0.0887 (5) | 0.6196 (9) | 0.4709 (7) | 0.044 (2) | |
C9 | 0.0879 (6) | 0.5211 (10) | 0.5167 (9) | 0.061 (3) | |
C10 | 0.1499 (6) | 0.492 (1) | 0.543 (1) | 0.068 (4) | |
C11 | 0.1820 (5) | 0.568 (1) | 0.6037 (8) | 0.059 (3) | |
C12 | 0.1800 (5) | 0.664 (1) | 0.5592 (8) | 0.054 (3) | |
C13 | 0.1186 (5) | 0.6954 (9) | 0.5310 (7) | 0.044 (2) | |
C14 | 0.1493 (5) | 0.8544 (10) | 0.4911 (7) | 0.047 (2) | |
C15 | 0.1418 (3) | 0.9539 (5) | 0.4571 (6) | 0.049 (3) | |
C16 | 0.1867 (3) | 1.0180 (7) | 0.4770 (7) | 0.065 (4) | |
C17 | 0.1803 (4) | 1.1150 (6) | 0.4555 (8) | 0.078 (5) | |
C18 | 0.1289 (4) | 1.1478 (4) | 0.4141 (7) | 0.071 (4) | |
C19 | 0.0840 (3) | 1.0837 (6) | 0.3942 (6) | 0.059 (3) | |
C20 | 0.0905 (3) | 0.9867 (5) | 0.4157 (5) | 0.049 (3) | |
C21 | 0.0892 (3) | 0.9649 (5) | 1.1579 (5) | 0.043 (2) | |
C22 | 0.1424 (3) | 0.9456 (5) | 1.2014 (6) | 0.053 (3) | |
C23 | 0.1804 (3) | 1.0207 (6) | 1.2229 (6) | 0.061 (4) | |
C24 | 0.1651 (3) | 1.1150 (5) | 1.2010 (6) | 0.060 (3) | |
C25 | 0.1119 (3) | 1.1342 (4) | 1.1576 (6) | 0.053 (3) | |
C26 | 0.0739 (2) | 1.0592 (5) | 1.1360 (5) | 0.044 (2) | |
C27 | 0.0203 (5) | 1.0863 (8) | 1.0851 (7) | 0.040 (2) | |
C28 | −0.0736 (5) | 1.0598 (9) | 1.0074 (6) | 0.041 (2) | |
C29 | −0.0835 (6) | 1.1660 (9) | 0.9970 (8) | 0.052 (3) | |
C30 | −0.1376 (6) | 1.185 (1) | 0.9413 (9) | 0.063 (3) | |
C31 | −0.1893 (6) | 1.136 (1) | 0.9823 (9) | 0.064 (4) | |
C32 | −0.1807 (5) | 1.030 (1) | 0.9959 (8) | 0.057 (3) | |
C33 | −0.1238 (5) | 1.0104 (9) | 1.0493 (7) | 0.044 (2) | |
C34 | −0.1439 (5) | 0.8378 (9) | 1.0465 (8) | 0.046 (2) | |
C35 | −0.1303 (3) | 0.7359 (4) | 1.0602 (6) | 0.051 (3) | |
C36 | −0.1721 (3) | 0.6699 (6) | 1.0304 (6) | 0.067 (4) | |
C37 | −0.1621 (3) | 0.5717 (6) | 1.0410 (7) | 0.072 (4) | |
C38 | −0.1102 (4) | 0.5394 (4) | 1.0814 (7) | 0.064 (4) | |
C39 | −0.0684 (3) | 0.6055 (6) | 1.1112 (6) | 0.058 (3) | |
C40 | −0.0784 (3) | 0.7037 (5) | 1.1006 (5) | 0.042 (2) | |
C41 | −0.0047 (5) | 0.8381 (9) | 0.6311 (8) | 0.046 (2) | |
C42 | −0.0091 (5) | 0.8513 (9) | 0.8758 (8) | 0.043 (2) | |
C43 | 0.0287 (7) | 0.727 (1) | 0.7571 (7) | 0.054 (3) | |
C44 | −0.0425 (6) | 0.971 (1) | 0.7477 (8) | 0.054 (3) | |
C45 | 0.5848 (3) | 0.3176 (5) | −0.1302 (6) | 0.054 (3) | |
C46 | 0.6394 (4) | 0.2989 (6) | −0.1582 (7) | 0.065 (4) | |
C47 | 0.6791 (3) | 0.3733 (8) | −0.1624 (8) | 0.082 (5) | |
C48 | 0.6643 (4) | 0.4664 (7) | −0.1387 (9) | 0.088 (6) | |
C49 | 0.6096 (4) | 0.4850 (5) | −0.1107 (8) | 0.074 (4) | |
C50 | 0.5699 (3) | 0.4106 (6) | −0.1064 (6) | 0.050 (3) | |
C51 | 0.5148 (5) | 0.4367 (8) | −0.0786 (8) | 0.046 (3) | |
C52 | 0.4145 (5) | 0.4149 (9) | −0.0457 (7) | 0.044 (2) | |
C53 | 0.4144 (6) | 0.5113 (10) | 0.0054 (9) | 0.059 (3) | |
C54 | 0.3516 (6) | 0.536 (1) | 0.025 (1) | 0.066 (4) | |
C55 | 0.3269 (5) | 0.455 (1) | 0.0804 (8) | 0.058 (3) | |
C56 | 0.3264 (5) | 0.360 (1) | 0.0284 (8) | 0.054 (3) | |
C57 | 0.3869 (4) | 0.3359 (9) | 0.0073 (7) | 0.042 (2) | |
C58 | 0.3565 (5) | 0.181 (1) | −0.0540 (9) | 0.052 (3) | |
C59 | 0.3654 (4) | 0.0857 (5) | −0.0919 (7) | 0.053 (3) | |
C60 | 0.3188 (3) | 0.0232 (7) | −0.0906 (9) | 0.083 (5) | |
C61 | 0.3251 (4) | −0.0730 (7) | −0.1138 (10) | 0.106 (8) | |
C62 | 0.3780 (5) | −0.1067 (5) | −0.1383 (8) | 0.075 (4) | |
C63 | 0.4247 (3) | −0.0441 (6) | −0.1396 (6) | 0.059 (3) | |
C64 | 0.4184 (3) | 0.0520 (6) | −0.1164 (6) | 0.051 (3) | |
C65 | 0.4131 (3) | 0.0627 (5) | 0.6295 (6) | 0.048 (3) | |
C66 | 0.3590 (3) | 0.0812 (6) | 0.6592 (7) | 0.063 (3) | |
C67 | 0.3197 (3) | 0.0065 (8) | 0.6660 (8) | 0.078 (5) | |
C68 | 0.3346 (3) | −0.0868 (6) | 0.6431 (8) | 0.077 (5) | |
C69 | 0.3888 (4) | −0.1054 (5) | 0.6133 (7) | 0.060 (3) | |
C70 | 0.4280 (3) | −0.0306 (6) | 0.6065 (5) | 0.052 (3) | |
C71 | 0.4818 (5) | −0.0556 (9) | 0.5696 (8) | 0.048 (3) | |
C72 | 0.5755 (5) | −0.0259 (9) | 0.5132 (7) | 0.045 (2) | |
C73 | 0.5865 (6) | −0.132 (1) | 0.5017 (9) | 0.061 (3) | |
C74 | 0.6393 (6) | −0.148 (1) | 0.4543 (9) | 0.066 (3) | |
C75 | 0.6922 (6) | −0.100 (1) | 0.5021 (10) | 0.065 (4) | |
C76 | 0.6811 (5) | 0.010 (1) | 0.5132 (10) | 0.065 (4) | |
C77 | 0.6262 (5) | 0.0238 (9) | 0.5615 (7) | 0.045 (2) | |
C78 | 0.6450 (5) | 0.1946 (10) | 0.5814 (7) | 0.047 (2) | |
C79 | 0.6330 (3) | 0.2958 (5) | 0.6021 (6) | 0.049 (3) | |
C80 | 0.6769 (3) | 0.3626 (7) | 0.5939 (7) | 0.068 (4) | |
C81 | 0.6669 (4) | 0.4598 (6) | 0.6091 (8) | 0.071 (4) | |
C82 | 0.6130 (4) | 0.4902 (5) | 0.6324 (8) | 0.091 (6) | |
C83 | 0.5692 (3) | 0.4234 (6) | 0.6405 (7) | 0.059 (3) | |
C84 | 0.5791 (3) | 0.3262 (5) | 0.6254 (5) | 0.045 (3) | |
C85 | 0.5055 (6) | 0.2000 (10) | 0.1303 (8) | 0.049 (3) | |
C86 | 0.5078 (5) | 0.1810 (9) | 0.3763 (8) | 0.046 (3) | |
C87 | 0.5438 (6) | 0.070 (1) | 0.2542 (7) | 0.050 (3) | |
C88 | 0.4670 (6) | 0.304 (1) | 0.2550 (7) | 0.050 (3) | |
H1 | −0.1396 | 0.8105 | 0.2858 | 0.0646* | |
H2 | −0.2005 | 0.6898 | 0.2419 | 0.0811* | |
H3 | −0.1804 | 0.5307 | 0.2837 | 0.0838* | |
H4 | −0.0960 | 0.4920 | 0.3650 | 0.0725* | |
H5 | −0.0069 | 0.5371 | 0.4285 | 0.0557* | |
H6 | 0.1114 | 0.6127 | 0.4216 | 0.0529* | |
H7 | 0.0669 | 0.5256 | 0.5680 | 0.0726* | |
H8 | 0.0707 | 0.4749 | 0.4775 | 0.0726* | |
H9 | 0.1496 | 0.4323 | 0.5729 | 0.0837* | |
H10 | 0.1700 | 0.4852 | 0.4904 | 0.0837* | |
H11 | 0.1641 | 0.5722 | 0.6577 | 0.0721* | |
H12 | 0.2211 | 0.5486 | 0.6148 | 0.0721* | |
H13 | 0.1970 | 0.7110 | 0.5988 | 0.0646* | |
H14 | 0.2017 | 0.6612 | 0.5081 | 0.0646* | |
H15 | 0.0981 | 0.6983 | 0.5833 | 0.0524* | |
H16 | 0.1857 | 0.8374 | 0.5188 | 0.0566* | |
H17 | 0.2237 | 0.9954 | 0.5008 | 0.0772* | |
H18 | 0.2087 | 1.1607 | 0.4737 | 0.0963* | |
H19 | 0.1253 | 1.2125 | 0.3980 | 0.0855* | |
H20 | 0.0490 | 1.1080 | 0.3658 | 0.0694* | |
H21 | 0.1545 | 0.8813 | 1.2141 | 0.0638* | |
H22 | 0.2166 | 1.0063 | 1.2515 | 0.0739* | |
H23 | 0.1916 | 1.1675 | 1.2168 | 0.0726* | |
H24 | 0.1013 | 1.1973 | 1.1430 | 0.0653* | |
H25 | 0.0161 | 1.1518 | 1.0676 | 0.0477* | |
H26 | −0.0714 | 1.0334 | 0.9502 | 0.0491* | |
H27 | −0.0860 | 1.1950 | 1.0535 | 0.0621* | |
H28 | −0.0518 | 1.1942 | 0.9692 | 0.0621* | |
H29 | −0.1447 | 1.2525 | 0.9380 | 0.0744* | |
H30 | −0.1344 | 1.1599 | 0.8840 | 0.0744* | |
H31 | −0.1944 | 1.1654 | 1.0378 | 0.0757* | |
H32 | −0.2227 | 1.1459 | 0.9441 | 0.0757* | |
H33 | −0.2112 | 1.0041 | 1.0265 | 0.0693* | |
H34 | −0.1794 | 0.9988 | 0.9400 | 0.0693* | |
H35 | −0.1268 | 1.0377 | 1.1063 | 0.0538* | |
H36 | −0.1821 | 0.8541 | 1.0254 | 0.0549* | |
H37 | −0.2081 | 0.6874 | 1.0048 | 0.0777* | |
H38 | −0.1896 | 0.5276 | 1.0216 | 0.0877* | |
H39 | −0.1031 | 0.4724 | 1.0841 | 0.0772* | |
H40 | −0.0353 | 0.5825 | 1.1422 | 0.0694* | |
H41 | 0.6471 | 0.2357 | −0.1825 | 0.0779* | |
H42 | 0.7190 | 0.3609 | −0.1730 | 0.0998* | |
H43 | 0.6934 | 0.5164 | −0.1428 | 0.1041* | |
H44 | 0.5986 | 0.5527 | −0.0962 | 0.0872* | |
H45 | 0.5084 | 0.5033 | −0.0669 | 0.0558* | |
H46 | 0.3915 | 0.4226 | −0.0995 | 0.0539* | |
H47 | 0.4363 | 0.5057 | 0.0595 | 0.0707* | |
H48 | 0.4288 | 0.5612 | −0.0292 | 0.0707* | |
H49 | 0.3520 | 0.5951 | 0.0554 | 0.0792* | |
H50 | 0.3299 | 0.5417 | −0.0300 | 0.0792* | |
H51 | 0.3497 | 0.4476 | 0.1346 | 0.0696* | |
H52 | 0.2885 | 0.4713 | 0.0934 | 0.0696* | |
H53 | 0.3116 | 0.3098 | 0.0626 | 0.0649* | |
H54 | 0.3031 | 0.3674 | −0.0249 | 0.0649* | |
H55 | 0.4090 | 0.3301 | 0.0619 | 0.0503* | |
H56 | 0.3192 | 0.1957 | −0.0366 | 0.0633* | |
H57 | 0.2821 | 0.0444 | −0.0777 | 0.0999* | |
H58 | 0.2912 | −0.1148 | −0.1126 | 0.1265* | |
H59 | 0.3819 | −0.1722 | −0.1500 | 0.0896* | |
H60 | 0.4604 | −0.0687 | −0.1587 | 0.0718* | |
H61 | 0.3460 | 0.1436 | 0.6751 | 0.0751* | |
H62 | 0.2833 | 0.0214 | 0.6842 | 0.0947* | |
H63 | 0.3091 | −0.1410 | 0.6506 | 0.0955* | |
H64 | 0.3962 | −0.1697 | 0.5966 | 0.0722* | |
H65 | 0.4861 | −0.1200 | 0.5509 | 0.0578* | |
H66 | 0.5712 | 0.0017 | 0.4557 | 0.0528* | |
H67 | 0.5900 | −0.1612 | 0.5583 | 0.0728* | |
H68 | 0.5540 | −0.1592 | 0.4686 | 0.0728* | |
H69 | 0.6470 | −0.2157 | 0.4509 | 0.0790* | |
H70 | 0.6349 | −0.1227 | 0.3962 | 0.0790* | |
H71 | 0.6986 | −0.1286 | 0.5589 | 0.0770* | |
H72 | 0.7247 | −0.1090 | 0.4692 | 0.0770* | |
H73 | 0.7127 | 0.0379 | 0.5469 | 0.0767* | |
H74 | 0.6768 | 0.0395 | 0.4570 | 0.0767* | |
H75 | 0.6319 | −0.0065 | 0.6175 | 0.0550* | |
H76 | 0.6837 | 0.1804 | 0.5690 | 0.0561* | |
H77 | 0.7130 | 0.3449 | 0.5772 | 0.0824* | |
H78 | 0.6968 | 0.5046 | 0.6046 | 0.0850* | |
H79 | 0.6098 | 0.5544 | 0.6423 | 0.1084* | |
H80 | 0.5338 | 0.4460 | 0.6557 | 0.0696* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ni1 | 0.0573 (8) | 0.0405 (7) | 0.0265 (6) | 0.0019 (7) | 0.0037 (5) | 0.0000 (5) |
Ni2 | 0.0592 (8) | 0.0419 (7) | 0.0254 (6) | 0.0017 (7) | −0.0006 (5) | 0.0015 (5) |
Mn1 | 0.0491 (9) | 0.0391 (9) | 0.0307 (7) | −0.0002 (7) | −0.0024 (6) | 0.0006 (6) |
Mn2 | 0.0441 (8) | 0.0381 (8) | 0.0306 (7) | −0.0014 (7) | −0.0019 (6) | 0.0003 (6) |
Mn3 | 0.0467 (9) | 0.0422 (9) | 0.0309 (7) | 0.0011 (7) | 0.0037 (6) | 0.0000 (7) |
Mn4 | 0.0453 (8) | 0.0430 (9) | 0.0304 (7) | 0.0013 (7) | 0.0033 (6) | 0.0002 (7) |
O1 | 0.063 (5) | 0.042 (4) | 0.035 (4) | 0.001 (4) | −0.009 (3) | 0.004 (3) |
O2 | 0.057 (5) | 0.046 (5) | 0.044 (4) | 0.003 (4) | −0.002 (4) | 0.004 (4) |
O3 | 0.079 (6) | 0.055 (5) | 0.036 (4) | −0.012 (5) | 0.004 (4) | −0.004 (4) |
O4 | 0.051 (4) | 0.043 (4) | 0.050 (4) | 0.002 (4) | −0.011 (3) | 0.003 (4) |
O5 | 0.058 (5) | 0.050 (5) | 0.042 (4) | −0.007 (4) | −0.004 (4) | 0.005 (4) |
O6 | 0.089 (6) | 0.040 (4) | 0.033 (4) | 0.003 (4) | 0.007 (4) | 0.001 (3) |
O7 | 0.050 (4) | 0.051 (5) | 0.048 (4) | 0.004 (4) | 0.014 (3) | 0.001 (4) |
O8 | 0.055 (5) | 0.043 (4) | 0.046 (4) | −0.004 (4) | 0.002 (4) | −0.005 (4) |
O9 | 0.067 (5) | 0.052 (5) | 0.036 (4) | 0.001 (4) | −0.001 (4) | 0.001 (4) |
O10 | 0.052 (4) | 0.050 (5) | 0.053 (5) | 0.002 (4) | 0.008 (4) | 0.002 (4) |
O11 | 0.051 (4) | 0.054 (5) | 0.041 (4) | −0.004 (4) | 0.006 (3) | −0.005 (4) |
O12 | 0.103 (8) | 0.062 (6) | 0.031 (4) | 0.003 (6) | 0.005 (4) | −0.001 (4) |
N1 | 0.046 (5) | 0.043 (5) | 0.030 (4) | 0.000 (4) | 0.002 (3) | 0.008 (4) |
N2 | 0.060 (5) | 0.042 (5) | 0.030 (4) | −0.001 (4) | −0.002 (4) | 0.003 (4) |
N3 | 0.042 (4) | 0.049 (5) | 0.031 (4) | −0.003 (4) | 0.005 (3) | −0.001 (4) |
N4 | 0.047 (5) | 0.041 (5) | 0.035 (4) | −0.005 (4) | −0.001 (4) | −0.001 (4) |
N5 | 0.059 (5) | 0.048 (6) | 0.020 (4) | 0.001 (4) | 0.004 (3) | −0.009 (3) |
N6 | 0.054 (5) | 0.041 (5) | 0.026 (4) | 0.010 (4) | 0.009 (3) | −0.002 (4) |
N7 | 0.13 (1) | 0.040 (6) | 0.057 (7) | 0.017 (7) | 0.002 (7) | −0.001 (5) |
N8 | 0.089 (8) | 0.051 (7) | 0.053 (6) | 0.015 (7) | 0.001 (6) | −0.002 (5) |
N9 | 0.053 (5) | 0.041 (5) | 0.036 (4) | 0.003 (4) | 0.006 (4) | 0.005 (4) |
N10 | 0.045 (4) | 0.044 (5) | 0.041 (4) | 0.000 (4) | 0.005 (4) | 0.004 (4) |
N11 | 0.041 (4) | 0.046 (5) | 0.027 (4) | −0.001 (4) | −0.002 (3) | 0.001 (4) |
N12 | 0.045 (4) | 0.040 (5) | 0.031 (4) | −0.003 (4) | 0.001 (3) | −0.007 (4) |
N13 | 0.062 (6) | 0.056 (6) | 0.022 (4) | 0.008 (5) | −0.008 (4) | 0.004 (4) |
N14 | 0.069 (6) | 0.058 (6) | 0.024 (4) | 0.005 (5) | −0.006 (4) | 0.014 (4) |
N15 | 0.083 (8) | 0.055 (7) | 0.066 (8) | 0.008 (6) | 0.006 (6) | −0.004 (6) |
N16 | 0.088 (8) | 0.061 (8) | 0.046 (6) | 0.023 (7) | −0.004 (5) | −0.002 (5) |
C1 | 0.050 (6) | 0.053 (7) | 0.035 (5) | −0.005 (5) | 0.015 (4) | 0.001 (5) |
C2 | 0.050 (6) | 0.071 (9) | 0.044 (6) | 0.005 (6) | −0.006 (5) | −0.004 (6) |
C3 | 0.046 (6) | 0.08 (1) | 0.074 (9) | −0.001 (7) | −0.002 (6) | −0.006 (8) |
C4 | 0.047 (7) | 0.09 (1) | 0.075 (9) | −0.011 (7) | −0.013 (6) | −0.015 (8) |
C5 | 0.064 (8) | 0.065 (9) | 0.058 (7) | −0.014 (7) | 0.010 (6) | −0.004 (7) |
C6 | 0.049 (6) | 0.056 (7) | 0.035 (5) | −0.003 (5) | 0.008 (4) | 0.000 (5) |
C7 | 0.071 (7) | 0.047 (6) | 0.027 (5) | −0.004 (6) | 0.007 (5) | −0.004 (4) |
C8 | 0.054 (6) | 0.042 (6) | 0.036 (5) | 0.003 (5) | 0.002 (4) | 0.005 (4) |
C9 | 0.077 (8) | 0.042 (7) | 0.063 (8) | 0.002 (6) | −0.007 (7) | 0.013 (6) |
C10 | 0.062 (8) | 0.057 (8) | 0.08 (1) | 0.009 (7) | 0.000 (7) | 0.014 (8) |
C11 | 0.058 (7) | 0.067 (9) | 0.050 (7) | 0.017 (7) | −0.002 (5) | 0.009 (6) |
C12 | 0.052 (6) | 0.060 (8) | 0.048 (6) | 0.010 (6) | −0.002 (5) | 0.007 (6) |
C13 | 0.053 (6) | 0.046 (6) | 0.032 (5) | −0.001 (5) | −0.009 (4) | 0.007 (4) |
C14 | 0.048 (6) | 0.051 (6) | 0.041 (5) | −0.002 (5) | −0.001 (4) | −0.001 (5) |
C15 | 0.049 (6) | 0.043 (6) | 0.054 (7) | −0.006 (5) | 0.003 (5) | 0.000 (5) |
C16 | 0.062 (8) | 0.066 (9) | 0.068 (9) | −0.016 (7) | 0.004 (6) | 0.000 (7) |
C17 | 0.09 (1) | 0.067 (10) | 0.08 (1) | −0.029 (9) | 0.007 (9) | −0.010 (8) |
C18 | 0.077 (9) | 0.046 (8) | 0.09 (1) | −0.012 (7) | 0.012 (8) | −0.003 (8) |
C19 | 0.085 (9) | 0.040 (6) | 0.052 (7) | −0.003 (6) | 0.012 (6) | 0.008 (5) |
C20 | 0.066 (7) | 0.048 (7) | 0.033 (5) | −0.002 (6) | 0.005 (5) | −0.002 (5) |
C21 | 0.042 (5) | 0.054 (7) | 0.034 (5) | −0.002 (5) | 0.003 (4) | 0.004 (5) |
C22 | 0.045 (6) | 0.054 (7) | 0.059 (7) | −0.002 (5) | 0.005 (5) | 0.003 (6) |
C23 | 0.035 (5) | 0.09 (1) | 0.062 (8) | −0.008 (6) | −0.006 (5) | −0.010 (7) |
C24 | 0.052 (7) | 0.070 (9) | 0.058 (7) | −0.017 (6) | −0.001 (6) | −0.011 (7) |
C25 | 0.050 (6) | 0.050 (7) | 0.060 (7) | −0.005 (5) | 0.003 (5) | −0.006 (6) |
C26 | 0.040 (5) | 0.049 (6) | 0.042 (5) | −0.003 (5) | 0.005 (4) | −0.005 (5) |
C27 | 0.049 (6) | 0.042 (6) | 0.029 (5) | 0.000 (5) | −0.001 (4) | 0.000 (4) |
C28 | 0.042 (5) | 0.054 (7) | 0.027 (4) | −0.007 (5) | −0.001 (4) | 0.009 (4) |
C29 | 0.067 (7) | 0.047 (7) | 0.042 (6) | −0.005 (6) | −0.002 (5) | 0.004 (5) |
C30 | 0.068 (8) | 0.065 (9) | 0.055 (7) | −0.003 (7) | −0.011 (6) | 0.013 (7) |
C31 | 0.063 (7) | 0.066 (9) | 0.061 (8) | 0.009 (7) | −0.016 (6) | 0.015 (7) |
C32 | 0.058 (7) | 0.056 (7) | 0.056 (7) | −0.013 (6) | −0.013 (6) | 0.008 (6) |
C33 | 0.050 (6) | 0.048 (6) | 0.036 (5) | 0.001 (5) | 0.010 (4) | 0.000 (5) |
C34 | 0.045 (5) | 0.047 (6) | 0.046 (6) | −0.011 (5) | 0.004 (4) | −0.006 (5) |
C35 | 0.058 (7) | 0.044 (6) | 0.051 (6) | −0.011 (5) | 0.013 (5) | −0.003 (5) |
C36 | 0.062 (8) | 0.068 (9) | 0.071 (9) | −0.027 (7) | 0.008 (7) | −0.014 (7) |
C37 | 0.072 (9) | 0.057 (8) | 0.09 (1) | −0.012 (7) | 0.029 (8) | −0.021 (8) |
C38 | 0.072 (9) | 0.048 (7) | 0.075 (9) | −0.008 (7) | 0.025 (7) | −0.006 (7) |
C39 | 0.067 (8) | 0.061 (8) | 0.046 (6) | −0.004 (6) | 0.012 (6) | 0.001 (6) |
C40 | 0.049 (6) | 0.038 (5) | 0.039 (5) | −0.009 (5) | 0.009 (4) | 0.000 (4) |
C41 | 0.054 (6) | 0.041 (6) | 0.043 (6) | −0.004 (5) | −0.001 (5) | 0.005 (5) |
C42 | 0.051 (6) | 0.032 (5) | 0.048 (6) | −0.002 (5) | 0.009 (4) | 0.002 (5) |
C43 | 0.084 (9) | 0.053 (8) | 0.025 (5) | −0.006 (7) | 0.008 (5) | 0.007 (5) |
C44 | 0.070 (8) | 0.052 (8) | 0.040 (6) | 0.005 (7) | 0.008 (5) | 0.001 (5) |
C45 | 0.050 (6) | 0.076 (9) | 0.035 (5) | 0.000 (6) | 0.000 (4) | 0.005 (6) |
C46 | 0.058 (7) | 0.076 (10) | 0.062 (8) | −0.002 (7) | 0.024 (6) | 0.009 (7) |
C47 | 0.077 (10) | 0.09 (1) | 0.08 (1) | −0.016 (9) | 0.039 (8) | 0.015 (10) |
C48 | 0.09 (1) | 0.08 (1) | 0.11 (1) | −0.022 (10) | 0.05 (1) | −0.01 (1) |
C49 | 0.062 (8) | 0.09 (1) | 0.074 (10) | −0.025 (8) | 0.017 (7) | 0.004 (9) |
C50 | 0.054 (6) | 0.052 (7) | 0.043 (6) | −0.007 (5) | 0.003 (5) | 0.001 (5) |
C51 | 0.052 (6) | 0.043 (6) | 0.043 (6) | −0.002 (5) | −0.001 (5) | −0.001 (5) |
C52 | 0.047 (6) | 0.043 (6) | 0.042 (5) | 0.008 (5) | 0.005 (4) | −0.005 (5) |
C53 | 0.055 (7) | 0.049 (7) | 0.073 (9) | −0.001 (6) | 0.016 (6) | −0.012 (6) |
C54 | 0.067 (8) | 0.049 (7) | 0.08 (1) | 0.014 (7) | 0.006 (7) | −0.009 (7) |
C55 | 0.050 (6) | 0.077 (9) | 0.046 (6) | 0.008 (6) | 0.004 (5) | −0.009 (6) |
C56 | 0.043 (5) | 0.073 (9) | 0.046 (6) | 0.005 (6) | 0.008 (5) | 0.001 (6) |
C57 | 0.040 (5) | 0.049 (6) | 0.037 (5) | 0.010 (5) | 0.000 (4) | −0.005 (5) |
C58 | 0.046 (6) | 0.056 (7) | 0.055 (7) | −0.001 (5) | 0.007 (5) | −0.009 (6) |
C59 | 0.056 (7) | 0.051 (7) | 0.051 (6) | −0.012 (6) | 0.007 (5) | −0.013 (6) |
C60 | 0.061 (8) | 0.08 (1) | 0.11 (1) | −0.012 (8) | 0.025 (9) | −0.03 (1) |
C61 | 0.10 (1) | 0.07 (1) | 0.16 (2) | −0.05 (1) | 0.02 (1) | −0.04 (1) |
C62 | 0.082 (10) | 0.059 (9) | 0.09 (1) | −0.017 (8) | 0.011 (8) | −0.014 (9) |
C63 | 0.073 (8) | 0.056 (8) | 0.047 (7) | −0.002 (7) | −0.004 (6) | −0.009 (6) |
C64 | 0.061 (7) | 0.060 (8) | 0.031 (5) | −0.011 (6) | −0.005 (5) | −0.001 (5) |
C65 | 0.046 (6) | 0.056 (7) | 0.042 (6) | 0.002 (5) | 0.007 (5) | 0.005 (5) |
C66 | 0.047 (6) | 0.068 (9) | 0.074 (9) | −0.003 (6) | 0.004 (6) | −0.003 (7) |
C67 | 0.039 (6) | 0.10 (1) | 0.09 (1) | −0.009 (8) | 0.020 (7) | 0.00 (1) |
C68 | 0.052 (7) | 0.09 (1) | 0.09 (1) | −0.027 (8) | 0.010 (7) | −0.004 (10) |
C69 | 0.069 (8) | 0.054 (8) | 0.058 (7) | −0.010 (7) | 0.006 (6) | −0.007 (6) |
C70 | 0.049 (6) | 0.071 (9) | 0.036 (5) | −0.018 (6) | −0.003 (4) | 0.003 (6) |
C71 | 0.059 (7) | 0.047 (7) | 0.038 (5) | 0.007 (5) | 0.000 (5) | 0.002 (5) |
C72 | 0.047 (5) | 0.057 (7) | 0.031 (5) | 0.002 (5) | 0.004 (4) | −0.001 (5) |
C73 | 0.070 (8) | 0.055 (8) | 0.057 (7) | 0.005 (6) | 0.009 (6) | −0.010 (6) |
C74 | 0.073 (8) | 0.058 (8) | 0.067 (8) | −0.005 (7) | 0.008 (7) | −0.014 (7) |
C75 | 0.065 (8) | 0.049 (7) | 0.083 (10) | 0.009 (6) | 0.019 (7) | −0.014 (7) |
C76 | 0.051 (7) | 0.059 (8) | 0.09 (1) | 0.007 (6) | 0.024 (7) | −0.011 (8) |
C77 | 0.043 (5) | 0.050 (7) | 0.044 (6) | 0.006 (5) | 0.008 (4) | −0.001 (5) |
C78 | 0.051 (6) | 0.053 (7) | 0.036 (5) | 0.006 (5) | 0.008 (4) | 0.008 (5) |
C79 | 0.055 (6) | 0.053 (7) | 0.038 (5) | −0.004 (6) | 0.002 (5) | 0.001 (5) |
C80 | 0.070 (8) | 0.057 (8) | 0.077 (9) | −0.017 (7) | 0.016 (7) | −0.010 (7) |
C81 | 0.077 (9) | 0.065 (9) | 0.073 (10) | −0.021 (8) | 0.012 (8) | −0.013 (8) |
C82 | 0.13 (2) | 0.033 (7) | 0.11 (1) | −0.019 (9) | 0.01 (1) | −0.023 (8) |
C83 | 0.063 (8) | 0.058 (8) | 0.055 (7) | −0.009 (6) | 0.006 (6) | −0.008 (6) |
C84 | 0.059 (6) | 0.047 (6) | 0.029 (5) | −0.006 (5) | −0.003 (4) | −0.003 (4) |
C85 | 0.066 (7) | 0.042 (6) | 0.039 (6) | 0.005 (6) | 0.000 (5) | −0.011 (5) |
C86 | 0.059 (6) | 0.035 (6) | 0.046 (6) | 0.002 (5) | 0.011 (5) | −0.004 (5) |
C87 | 0.072 (8) | 0.051 (7) | 0.026 (5) | 0.002 (6) | 0.008 (5) | 0.003 (5) |
C88 | 0.075 (8) | 0.051 (7) | 0.022 (4) | 0.000 (6) | −0.004 (5) | 0.000 (4) |
Ni1—C43 | 1.859 (15) | C25—C26 | 1.390 (9) |
Ni1—C42 | 1.860 (11) | C25—H24 | 0.931 |
Ni1—C41 | 1.869 (12) | C26—C27 | 1.47 (1) |
Ni1—C44 | 1.900 (15) | C27—H25 | 0.951 |
Ni2—C86 | 1.854 (12) | C28—C29 | 1.50 (2) |
Ni2—C87 | 1.853 (14) | C28—C33 | 1.53 (2) |
Ni2—C88 | 1.860 (14) | C28—H26 | 0.947 |
Ni2—C85 | 1.888 (12) | C29—C30 | 1.49 (2) |
Mn1—O2 | 1.863 (9) | C29—H27 | 0.954 |
Mn1—O1 | 1.876 (8) | C29—H28 | 0.956 |
Mn1—N1 | 1.965 (10) | C30—C31 | 1.55 (2) |
Mn1—N2 | 2.001 (10) | C30—H29 | 0.952 |
Mn1—N5 | 2.285 (8) | C30—H30 | 0.945 |
Mn1—O3 | 2.406 (9) | C31—C32 | 1.50 (2) |
Mn2—O5 | 1.857 (9) | C31—H31 | 0.950 |
Mn2—O4 | 1.882 (8) | C31—H32 | 0.948 |
Mn2—N3 | 1.977 (10) | C32—C33 | 1.53 (2) |
Mn2—N4 | 1.991 (9) | C32—H33 | 0.943 |
Mn2—O6 | 2.295 (8) | C32—H34 | 0.954 |
Mn2—N6 | 2.298 (8) | C33—H35 | 0.952 |
Mn3—O7 | 1.859 (8) | C34—C35 | 1.46 (1) |
Mn3—O8 | 1.879 (9) | C34—H36 | 0.951 |
Mn3—N9 | 1.988 (10) | C35—C36 | 1.39 (1) |
Mn3—N10 | 1.987 (9) | C35—C40 | 1.39 (1) |
Mn3—N13 | 2.302 (8) | C36—C37 | 1.39 (1) |
Mn3—O9 | 2.381 (8) | C36—H37 | 0.933 |
Mn4—O11 | 1.852 (9) | C37—C38 | 1.39 (1) |
Mn4—O10 | 1.888 (9) | C37—H38 | 0.920 |
Mn4—N11 | 1.976 (10) | C38—C39 | 1.39 (1) |
Mn4—N12 | 1.991 (9) | C38—H39 | 0.946 |
Mn4—N14 | 2.276 (8) | C39—C40 | 1.39 (1) |
Mn4—O12 | 2.302 (9) | C39—H40 | 0.932 |
O1—C1 | 1.34 (1) | C45—C46 | 1.39 (1) |
O2—C20 | 1.35 (1) | C45—C50 | 1.39 (1) |
O4—C21 | 1.37 (1) | C46—C47 | 1.39 (1) |
O5—C40 | 1.35 (1) | C46—H41 | 0.973 |
O7—C45 | 1.36 (1) | C47—C48 | 1.39 (1) |
O8—C64 | 1.34 (1) | C47—H42 | 0.968 |
O10—C65 | 1.36 (1) | C48—C49 | 1.39 (1) |
O11—C84 | 1.34 (1) | C48—H43 | 0.974 |
N1—C7 | 1.32 (2) | C49—C50 | 1.39 (1) |
N1—C8 | 1.46 (1) | C49—H44 | 1.001 |
N2—C13 | 1.50 (2) | C50—C51 | 1.42 (1) |
N2—C14 | 1.26 (2) | C51—H45 | 0.954 |
N3—C27 | 1.30 (1) | C52—C53 | 1.55 (2) |
N3—C28 | 1.49 (1) | C52—C57 | 1.52 (2) |
N4—C33 | 1.49 (2) | C52—H46 | 0.952 |
N4—C34 | 1.28 (2) | C53—C54 | 1.55 (2) |
N5—C41 | 1.15 (1) | C53—H47 | 0.940 |
N6—C42 | 1.19 (1) | C53—H48 | 0.943 |
N7—C43 | 1.14 (2) | C54—C55 | 1.53 (2) |
N8—C44 | 1.10 (2) | C54—H49 | 0.943 |
N9—C51 | 1.28 (2) | C54—H50 | 0.951 |
N9—C52 | 1.48 (2) | C55—C56 | 1.53 (2) |
N10—C57 | 1.48 (2) | C55—H51 | 0.955 |
N10—C58 | 1.29 (2) | C55—H52 | 0.953 |
N11—C71 | 1.29 (2) | C56—C57 | 1.50 (2) |
N11—C72 | 1.49 (1) | C56—H53 | 0.949 |
N12—C77 | 1.49 (2) | C56—H54 | 0.948 |
N12—C78 | 1.27 (2) | C57—H55 | 0.949 |
N13—C85 | 1.13 (1) | C58—C59 | 1.46 (2) |
N14—C86 | 1.19 (1) | C58—H56 | 0.945 |
N15—C87 | 1.18 (2) | C59—C60 | 1.39 (1) |
N16—C88 | 1.15 (2) | C59—C64 | 1.39 (1) |
C1—C2 | 1.39 (1) | C60—C61 | 1.39 (1) |
C1—C6 | 1.39 (1) | C60—H57 | 0.936 |
C2—C3 | 1.39 (1) | C61—C62 | 1.39 (1) |
C2—H1 | 0.927 | C61—H58 | 0.980 |
C3—C4 | 1.39 (1) | C62—C63 | 1.39 (1) |
C3—H2 | 0.937 | C62—H59 | 0.931 |
C4—C5 | 1.39 (1) | C63—C64 | 1.39 (1) |
C4—H3 | 0.942 | C63—H60 | 0.961 |
C5—C6 | 1.39 (1) | C65—C66 | 1.39 (1) |
C5—H4 | 0.970 | C65—C70 | 1.39 (1) |
C6—C7 | 1.41 (1) | C66—C67 | 1.39 (1) |
C7—H5 | 0.950 | C66—H61 | 0.953 |
C8—C9 | 1.53 (2) | C67—C68 | 1.39 (1) |
C8—C13 | 1.53 (2) | C67—H62 | 0.932 |
C8—H6 | 0.949 | C68—C69 | 1.39 (1) |
C9—C10 | 1.52 (2) | C68—H63 | 0.968 |
C9—H7 | 0.948 | C69—C70 | 1.39 (1) |
C9—H8 | 0.945 | C69—H64 | 0.947 |
C10—C11 | 1.56 (2) | C70—C71 | 1.45 (1) |
C10—H9 | 0.949 | C71—H65 | 0.944 |
C10—H10 | 0.950 | C72—C73 | 1.50 (2) |
C11—C12 | 1.50 (2) | C72—C77 | 1.51 (2) |
C11—H11 | 0.945 | C72—H66 | 0.953 |
C11—H12 | 0.953 | C73—C74 | 1.48 (2) |
C12—C13 | 1.52 (2) | C73—H67 | 0.950 |
C12—H13 | 0.950 | C73—H68 | 0.959 |
C12—H14 | 0.956 | C74—C75 | 1.54 (2) |
C13—H15 | 0.954 | C74—H69 | 0.960 |
C14—C15 | 1.48 (1) | C74—H70 | 0.948 |
C14—H16 | 0.950 | C75—C76 | 1.56 (2) |
C15—C16 | 1.39 (1) | C75—H71 | 0.953 |
C15—C20 | 1.39 (1) | C75—H72 | 0.942 |
C16—C17 | 1.39 (1) | C76—C77 | 1.52 (2) |
C16—H17 | 0.963 | C76—H73 | 0.949 |
C17—C18 | 1.39 (1) | C76—H74 | 0.946 |
C17—H18 | 0.944 | C77—H75 | 0.950 |
C18—C19 | 1.39 (1) | C78—C79 | 1.47 (1) |
C18—H19 | 0.932 | C78—H76 | 0.951 |
C19—C20 | 1.39 (1) | C79—C80 | 1.39 (1) |
C19—H20 | 0.957 | C79—C84 | 1.39 (1) |
C21—C22 | 1.390 (10) | C80—C81 | 1.39 (1) |
C21—C26 | 1.390 (10) | C80—H77 | 0.926 |
C22—C23 | 1.39 (1) | C81—C82 | 1.39 (1) |
C22—H21 | 0.952 | C81—H78 | 0.939 |
C23—C24 | 1.39 (1) | C82—C83 | 1.39 (1) |
C23—H22 | 0.944 | C82—H79 | 0.906 |
C24—C25 | 1.39 (1) | C83—C84 | 1.39 (1) |
C24—H23 | 0.974 | C83—H80 | 0.923 |
C41—Ni1—C42 | 178.0 (5) | C28—C29—H27 | 109.8 |
C41—Ni1—C43 | 85.7 (5) | C28—C29—H28 | 109.4 |
C41—Ni1—C44 | 93.1 (5) | C30—C29—H27 | 109.5 |
C42—Ni1—C43 | 92.3 (5) | C30—C29—H28 | 108.8 |
C42—Ni1—C44 | 88.9 (5) | H27—C29—H28 | 108.7 |
C43—Ni1—C44 | 177.7 (6) | C29—C30—C31 | 110 (1) |
C85—Ni2—C86 | 178.0 (6) | C29—C30—H29 | 109.9 |
C85—Ni2—C87 | 93.1 (5) | C29—C30—H30 | 109.9 |
C85—Ni2—C88 | 87.4 (5) | C31—C30—H29 | 108.4 |
C86—Ni2—C87 | 88.8 (5) | C31—C30—H30 | 108.7 |
C86—Ni2—C88 | 90.8 (5) | H29—C30—H30 | 109.7 |
C87—Ni2—C88 | 177.6 (6) | C30—C31—C32 | 112 (1) |
O1—Mn1—O2 | 91.5 (4) | C30—C31—H31 | 108.4 |
O1—Mn1—O3 | 89.6 (3) | C30—C31—H32 | 108.5 |
O1—Mn1—N1 | 93.8 (4) | C32—C31—H31 | 108.8 |
O1—Mn1—N2 | 176.6 (4) | C32—C31—H32 | 108.8 |
O1—Mn1—N5 | 93.7 (3) | H31—C31—H32 | 109.7 |
O2—Mn1—O3 | 91.0 (4) | C31—C32—C33 | 110 (1) |
O2—Mn1—N1 | 170.2 (4) | C31—C32—H33 | 110.0 |
O2—Mn1—N2 | 91.9 (4) | C31—C32—H34 | 109.6 |
O2—Mn1—N5 | 93.7 (4) | C33—C32—H33 | 108.9 |
O3—Mn1—N1 | 80.8 (4) | C33—C32—H34 | 108.2 |
O3—Mn1—N2 | 90.9 (4) | H33—C32—H34 | 109.7 |
O3—Mn1—N5 | 174.2 (3) | N4—C33—C28 | 106.7 (9) |
N1—Mn1—N2 | 83.0 (4) | N4—C33—C32 | 115.6 (10) |
N1—Mn1—N5 | 94.2 (4) | N4—C33—H35 | 108.2 |
N2—Mn1—N5 | 85.5 (4) | C28—C33—C32 | 111.0 (9) |
O4—Mn2—O5 | 92.1 (4) | C28—C33—H35 | 107.8 |
O4—Mn2—O6 | 91.4 (4) | C32—C33—H35 | 107.4 |
O4—Mn2—N3 | 93.4 (4) | N4—C34—C35 | 124.2 (9) |
O4—Mn2—N4 | 174.4 (4) | N4—C34—H36 | 117.9 |
O4—Mn2—N6 | 96.5 (4) | C35—C34—H36 | 117.8 |
O5—Mn2—O6 | 92.3 (4) | C34—C35—C36 | 116.8 (7) |
O5—Mn2—N3 | 174.5 (4) | C34—C35—C40 | 123.2 (7) |
O5—Mn2—N4 | 92.0 (4) | C36—C35—C40 | 120.0 (6) |
O5—Mn2—N6 | 93.3 (4) | C35—C36—C37 | 120.0 (7) |
O6—Mn2—N3 | 87.1 (3) | C35—C36—H37 | 123.7 |
O6—Mn2—N4 | 84.7 (4) | C37—C36—H37 | 116.3 |
O6—Mn2—N6 | 170.2 (3) | C36—C37—C38 | 120.0 (7) |
N3—Mn2—N4 | 82.5 (4) | C36—C37—H38 | 120.4 |
N3—Mn2—N6 | 86.6 (4) | C38—C37—H38 | 119.6 |
N4—Mn2—N6 | 87.1 (4) | C37—C38—C39 | 120.0 (6) |
O7—Mn3—O8 | 91.4 (4) | C37—C38—H39 | 118.7 |
O7—Mn3—O9 | 91.8 (3) | C39—C38—H39 | 121.1 |
O7—Mn3—N9 | 93.4 (4) | C38—C39—C40 | 120.0 (7) |
O7—Mn3—N10 | 175.8 (4) | C38—C39—H40 | 118.5 |
O7—Mn3—N13 | 94.2 (4) | C40—C39—H40 | 121.3 |
O8—Mn3—O9 | 89.7 (3) | O5—C40—C35 | 123.5 (7) |
O8—Mn3—N9 | 172.2 (4) | O5—C40—C39 | 116.5 (7) |
O8—Mn3—N10 | 92.8 (4) | C35—C40—C39 | 120.0 (6) |
O8—Mn3—N13 | 93.7 (4) | Ni1—C41—N5 | 176 (1) |
O9—Mn3—N9 | 84.0 (4) | Ni1—C42—N6 | 179 (1) |
O9—Mn3—N10 | 88.8 (4) | Ni1—C43—N7 | 174 (1) |
O9—Mn3—N13 | 173.0 (4) | Ni1—C44—N8 | 178 (1) |
N9—Mn3—N10 | 82.5 (4) | O7—C45—C46 | 117.2 (7) |
N9—Mn3—N13 | 92.1 (4) | O7—C45—C50 | 122.8 (7) |
N10—Mn3—N13 | 85.0 (4) | C46—C45—C50 | 120.0 (7) |
O10—Mn4—O11 | 90.7 (4) | C45—C46—C47 | 120.0 (8) |
O10—Mn4—O12 | 91.4 (4) | C45—C46—H41 | 118.6 |
O10—Mn4—N11 | 94.0 (4) | C47—C46—H41 | 120.8 |
O10—Mn4—N12 | 173.8 (4) | C46—C47—C48 | 120.0 (8) |
O10—Mn4—N14 | 96.7 (4) | C46—C47—H42 | 121.6 |
O11—Mn4—O12 | 90.8 (4) | C48—C47—H42 | 117.7 |
O11—Mn4—N11 | 175.3 (4) | C47—C48—C49 | 120.0 (8) |
O11—Mn4—N12 | 92.6 (4) | C47—C48—H43 | 117.3 |
O11—Mn4—N14 | 92.9 (4) | C49—C48—H43 | 122.7 |
O12—Mn4—N11 | 88.4 (4) | C48—C49—C50 | 120.0 (7) |
O12—Mn4—N12 | 83.4 (4) | C48—C49—H44 | 119.6 |
O12—Mn4—N14 | 171.0 (4) | C50—C49—H44 | 120.4 |
N11—Mn4—N12 | 82.7 (4) | C45—C50—C49 | 120.0 (7) |
N11—Mn4—N14 | 87.2 (4) | C45—C50—C51 | 123.9 (8) |
N12—Mn4—N14 | 88.3 (4) | C49—C50—C51 | 116.1 (8) |
Mn1—O1—C1 | 128.1 (6) | N9—C51—C50 | 127 (1) |
Mn1—O2—C20 | 129.5 (6) | N9—C51—H45 | 115.8 |
Mn2—O4—C21 | 127.7 (6) | C50—C51—H45 | 117.0 |
Mn2—O5—C40 | 127.5 (6) | N9—C52—C53 | 114.8 (9) |
Mn3—O7—C45 | 128.6 (7) | N9—C52—C57 | 107.7 (9) |
Mn3—O8—C64 | 128.8 (7) | N9—C52—H46 | 108.2 |
Mn4—O10—C65 | 126.1 (7) | C53—C52—C57 | 110.0 (10) |
Mn4—O11—C84 | 129.3 (7) | C53—C52—H46 | 108.3 |
Mn1—N1—C7 | 123.7 (8) | C57—C52—H46 | 107.6 |
Mn1—N1—C8 | 114.5 (7) | C52—C53—C54 | 108 (1) |
C7—N1—C8 | 121 (1) | C52—C53—H47 | 110.4 |
Mn1—N2—C13 | 111.2 (7) | C52—C53—H48 | 110.1 |
Mn1—N2—C14 | 127.1 (8) | C54—C53—H47 | 108.2 |
C13—N2—C14 | 121.7 (10) | C54—C53—H48 | 108.6 |
Mn2—N3—C27 | 124.5 (8) | H47—C53—H48 | 110.9 |
Mn2—N3—C28 | 113.4 (7) | C53—C54—C55 | 109 (1) |
C27—N3—C28 | 122.1 (10) | C53—C54—H49 | 107.9 |
Mn2—N4—C33 | 111.6 (7) | C53—C54—H50 | 107.7 |
Mn2—N4—C34 | 125.6 (8) | C55—C54—H49 | 111.1 |
C33—N4—C34 | 122.8 (9) | C55—C54—H50 | 110.4 |
Mn1—N5—C41 | 164.2 (9) | H49—C54—H50 | 109.9 |
Mn2—N6—C42 | 166.2 (9) | C54—C55—C56 | 109 (1) |
Mn3—N9—C51 | 124.0 (8) | C54—C55—H51 | 110.1 |
Mn3—N9—C52 | 112.1 (7) | C54—C55—H52 | 109.3 |
C51—N9—C52 | 123 (1) | C56—C55—H51 | 109.6 |
Mn3—N10—C57 | 112.2 (7) | C56—C55—H52 | 109.5 |
Mn3—N10—C58 | 125.1 (9) | H51—C55—H52 | 108.8 |
C57—N10—C58 | 122.7 (10) | C55—C56—C57 | 109.0 (10) |
Mn4—N11—C71 | 125.0 (8) | C55—C56—H53 | 109.9 |
Mn4—N11—C72 | 113.0 (7) | C55—C56—H54 | 109.5 |
C71—N11—C72 | 121 (1) | C57—C56—H53 | 109.3 |
Mn4—N12—C77 | 112.5 (7) | C57—C56—H54 | 109.4 |
Mn4—N12—C78 | 124.2 (8) | H53—C56—H54 | 109.8 |
C77—N12—C78 | 123.2 (10) | N10—C57—C52 | 104.6 (8) |
Mn3—N13—C85 | 162 (1) | N10—C57—C56 | 117.2 (9) |
Mn4—N14—C86 | 163 (1) | N10—C57—H55 | 107.4 |
O1—C1—C2 | 116.3 (7) | C52—C57—C56 | 112 (1) |
O1—C1—C6 | 123.7 (7) | C52—C57—H55 | 107.5 |
C2—C1—C6 | 120.0 (6) | C56—C57—H55 | 107.1 |
C1—C2—C3 | 120.0 (7) | N10—C58—C59 | 124 (1) |
C1—C2—H1 | 122.3 | N10—C58—H56 | 117.3 |
C3—C2—H1 | 117.6 | C59—C58—H56 | 117.9 |
C2—C3—C4 | 120.0 (7) | C58—C59—C60 | 115.2 (9) |
C2—C3—H2 | 118.1 | C58—C59—C64 | 124.2 (8) |
C4—C3—H2 | 121.7 | C60—C59—C64 | 120.0 (7) |
C3—C4—C5 | 120.0 (7) | C59—C60—C61 | 120.0 (8) |
C3—C4—H3 | 118.7 | C59—C60—H57 | 122.0 |
C5—C4—H3 | 121.3 | C61—C60—H57 | 117.9 |
C4—C5—C6 | 120.0 (7) | C60—C61—C62 | 120.0 (8) |
C4—C5—H4 | 116.3 | C60—C61—H58 | 117.8 |
C6—C5—H4 | 123.6 | C62—C61—H58 | 122.3 |
C1—C6—C5 | 120.0 (6) | C61—C62—C63 | 120.0 (8) |
C1—C6—C7 | 124.0 (8) | C61—C62—H59 | 118.5 |
C5—C6—C7 | 115.9 (8) | C63—C62—H59 | 121.4 |
N1—C7—C6 | 126 (1) | C62—C63—C64 | 120.0 (7) |
N1—C7—H5 | 116.6 | C62—C63—H60 | 118.3 |
C6—C7—H5 | 116.8 | C64—C63—H60 | 121.6 |
N1—C8—C9 | 117 (1) | O8—C64—C59 | 123.2 (8) |
N1—C8—C13 | 107.5 (9) | O8—C64—C63 | 116.8 (7) |
N1—C8—H6 | 106.9 | C59—C64—C63 | 120.0 (7) |
C9—C8—C13 | 111.2 (9) | O10—C65—C66 | 115.1 (7) |
C9—C8—H6 | 106.9 | O10—C65—C70 | 124.9 (7) |
C13—C8—H6 | 106.6 | C66—C65—C70 | 120.0 (7) |
C8—C9—C10 | 108 (1) | C65—C66—C67 | 120.0 (7) |
C8—C9—H7 | 109.6 | C65—C66—H61 | 124.1 |
C8—C9—H8 | 109.7 | C67—C66—H61 | 115.9 |
C10—C9—H7 | 109.6 | C66—C67—C68 | 120.0 (7) |
C10—C9—H8 | 109.8 | C66—C67—H62 | 118.1 |
H7—C9—H8 | 110.0 | C68—C67—H62 | 121.8 |
C9—C10—C11 | 112 (1) | C67—C68—C69 | 120.0 (7) |
C9—C10—H9 | 108.6 | C67—C68—H63 | 121.9 |
C9—C10—H10 | 108.7 | C69—C68—H63 | 118.0 |
C11—C10—H9 | 108.6 | C68—C69—C70 | 120.0 (7) |
C11—C10—H10 | 108.9 | C68—C69—H64 | 116.6 |
H9—C10—H10 | 109.5 | C70—C69—H64 | 123.4 |
C10—C11—C12 | 109 (1) | C65—C70—C69 | 120.0 (7) |
C10—C11—H11 | 109.9 | C65—C70—C71 | 123.8 (8) |
C10—C11—H12 | 109.4 | C69—C70—C71 | 116.1 (8) |
C12—C11—H11 | 109.2 | N11—C71—C70 | 125 (1) |
C12—C11—H12 | 109.2 | N11—C71—H65 | 117.8 |
H11—C11—H12 | 109.6 | C70—C71—H65 | 117.0 |
C11—C12—C13 | 112 (1) | N11—C72—C73 | 117 (1) |
C11—C12—H13 | 108.9 | N11—C72—C77 | 106.2 (9) |
C11—C12—H14 | 108.7 | N11—C72—H66 | 106.4 |
C13—C12—H13 | 109.3 | C73—C72—C77 | 111.6 (10) |
C13—C12—H14 | 108.7 | C73—C72—H66 | 107.2 |
H13—C12—H14 | 109.0 | C77—C72—H66 | 107.0 |
N2—C13—C8 | 107.1 (8) | C72—C73—C74 | 110 (1) |
N2—C13—C12 | 117.5 (10) | C72—C73—H67 | 108.7 |
N2—C13—H15 | 107.1 | C72—C73—H68 | 108.4 |
C8—C13—C12 | 110.8 (10) | C74—C73—H67 | 110.5 |
C8—C13—H15 | 107.0 | C74—C73—H68 | 109.5 |
C12—C13—H15 | 106.8 | H67—C73—H68 | 108.7 |
N2—C14—C15 | 124.5 (10) | C73—C74—C75 | 111 (1) |
N2—C14—H16 | 117.8 | C73—C74—H69 | 109.8 |
C15—C14—H16 | 117.7 | C73—C74—H70 | 110.8 |
C14—C15—C16 | 116.9 (8) | C75—C74—H69 | 107.6 |
C14—C15—C20 | 122.8 (7) | C75—C74—H70 | 108.1 |
C16—C15—C20 | 120.0 (7) | H69—C74—H70 | 108.8 |
C15—C16—C17 | 120.0 (7) | C74—C75—C76 | 110 (1) |
C15—C16—H17 | 120.9 | C74—C75—H71 | 108.5 |
C17—C16—H17 | 118.9 | C74—C75—H72 | 109.7 |
C16—C17—C18 | 120.0 (7) | C76—C75—H71 | 109.2 |
C16—C17—H18 | 121.2 | C76—C75—H72 | 109.6 |
C18—C17—H18 | 118.5 | H71—C75—H72 | 109.9 |
C17—C18—C19 | 120.0 (7) | C75—C76—C77 | 109 (1) |
C17—C18—H19 | 119.5 | C75—C76—H73 | 109.2 |
C19—C18—H19 | 120.5 | C75—C76—H74 | 109.5 |
C18—C19—C20 | 120.0 (7) | C77—C76—H73 | 109.4 |
C18—C19—H20 | 118.4 | C77—C76—H74 | 109.7 |
C20—C19—H20 | 121.6 | H73—C76—H74 | 109.9 |
O2—C20—C15 | 123.9 (7) | N12—C77—C72 | 107.9 (9) |
O2—C20—C19 | 116.1 (7) | N12—C77—C76 | 115 (1) |
C15—C20—C19 | 120.0 (6) | N12—C77—H75 | 107.0 |
O4—C21—C22 | 117.2 (6) | C72—C77—C76 | 111.1 (10) |
O4—C21—C26 | 122.7 (6) | C72—C77—H75 | 106.8 |
C22—C21—C26 | 120.0 (6) | C76—C77—H75 | 107.7 |
C21—C22—C23 | 120.0 (6) | N12—C78—C79 | 126.9 (10) |
C21—C22—H21 | 121.3 | N12—C78—H76 | 117.2 |
C23—C22—H21 | 118.6 | C79—C78—H76 | 115.9 |
C22—C23—C24 | 120.0 (6) | C78—C79—C80 | 117.8 (8) |
C22—C23—H22 | 119.0 | C78—C79—C84 | 122.2 (7) |
C24—C23—H22 | 121.0 | C80—C79—C84 | 120.0 (7) |
C23—C24—C25 | 120.0 (6) | C79—C80—C81 | 120.0 (7) |
C23—C24—H23 | 119.9 | C79—C80—H77 | 122.2 |
C25—C24—H23 | 120.1 | C81—C80—H77 | 117.8 |
C24—C25—C26 | 120.0 (6) | C80—C81—C82 | 120.0 (7) |
C24—C25—H24 | 120.4 | C80—C81—H78 | 119.9 |
C26—C25—H24 | 119.5 | C82—C81—H78 | 120.1 |
C21—C26—C25 | 120.0 (6) | C81—C82—C83 | 120.0 (7) |
C21—C26—C27 | 124.1 (7) | C81—C82—H79 | 115.2 |
C25—C26—C27 | 115.8 (7) | C83—C82—H79 | 124.8 |
N3—C27—C26 | 125.2 (10) | C82—C83—C84 | 120.0 (7) |
N3—C27—H25 | 117.5 | C82—C83—H80 | 117.9 |
C26—C27—H25 | 117.3 | C84—C83—H80 | 122.1 |
N3—C28—C29 | 117.8 (9) | O11—C84—C79 | 123.1 (7) |
N3—C28—C33 | 104.5 (8) | O11—C84—C83 | 116.9 (7) |
N3—C28—H26 | 107.5 | C79—C84—C83 | 120.0 (6) |
C29—C28—C33 | 111.7 (10) | Ni2—C85—N13 | 179 (1) |
C29—C28—H26 | 107.6 | Ni2—C86—N14 | 176 (1) |
C33—C28—H26 | 107.3 | Ni2—C87—N15 | 176 (1) |
C28—C29—C30 | 110 (1) | Ni2—C88—N16 | 175 (1) |
Mn1—O1—C1—C2 | −177.7 (6) | N6—Mn2—N4—C33 | −101.2 (7) |
Mn1—O1—C1—C6 | 0 (1) | N6—Mn2—N4—C34 | 78.5 (10) |
Mn1—O2—C20—C15 | 4 (1) | N9—Mn3—O7—C45 | 4.2 (8) |
Mn1—O2—C20—C19 | −174.3 (7) | N9—Mn3—N10—C57 | −19.3 (7) |
Mn1—N1—C7—C6 | 3 (1) | N9—Mn3—N10—C58 | 162 (1) |
Mn1—N1—C8—C9 | 158.3 (8) | N9—Mn3—N13—C85 | 69 (3) |
Mn1—N1—C8—C13 | 32 (1) | N9—C51—C50—C45 | 3 (1) |
Mn1—N2—C13—C8 | 36.8 (10) | N9—C51—C50—C49 | −177 (1) |
Mn1—N2—C13—C12 | 162.2 (8) | N9—C52—C53—C54 | −178 (1) |
Mn1—N2—C14—C15 | 5 (1) | N9—C52—C57—N10 | −48 (1) |
Mn2—O4—C21—C22 | 169.5 (6) | N9—C52—C57—C56 | −176.5 (9) |
Mn2—O4—C21—C26 | −9 (1) | N10—Mn3—O8—C64 | 7.5 (9) |
Mn2—O5—C40—C35 | −17 (1) | N10—Mn3—N9—C51 | 176.9 (10) |
Mn2—O5—C40—C39 | 160.8 (7) | N10—Mn3—N9—C52 | −9.3 (7) |
Mn2—N3—C27—C26 | 5 (1) | N10—Mn3—N13—C85 | −12 (3) |
Mn2—N3—C28—C29 | 163.6 (8) | N10—C57—C52—C53 | −173.9 (9) |
Mn2—N3—C28—C33 | 39.0 (10) | N10—C57—C56—C55 | −179.7 (9) |
Mn2—N4—C33—C28 | 39.2 (9) | N10—C58—C59—C60 | 175 (1) |
Mn2—N4—C33—C32 | 163.1 (8) | N10—C58—C59—C64 | 4 (1) |
Mn2—N4—C34—C35 | 2 (1) | N11—Mn4—O10—C65 | 8.8 (8) |
Mn3—O7—C45—C46 | 176.7 (7) | N11—Mn4—N12—C77 | −10.3 (7) |
Mn3—O7—C45—C50 | −3 (1) | N11—Mn4—N12—C78 | 172.6 (9) |
Mn3—O8—C64—C59 | 0 (1) | N11—Mn4—N14—C86 | −26 (3) |
Mn3—O8—C64—C63 | −178.5 (7) | N11—C71—C70—C65 | 5 (1) |
Mn3—N9—C51—C50 | −1 (1) | N11—C71—C70—C69 | −178.8 (10) |
Mn3—N9—C52—C53 | 157.7 (8) | N11—C72—C73—C74 | 179.6 (10) |
Mn3—N9—C52—C57 | 34.8 (10) | N11—C72—C77—N12 | −44 (1) |
Mn3—N10—C57—C52 | 41.9 (9) | N11—C72—C77—C76 | −172.7 (10) |
Mn3—N10—C57—C56 | 167.4 (8) | N12—Mn4—O11—C84 | 15.1 (8) |
Mn3—N10—C58—C59 | 7 (1) | N12—Mn4—N11—C71 | 165.3 (9) |
Mn4—O10—C65—C66 | 175.3 (7) | N12—Mn4—N11—C72 | −16.1 (6) |
Mn4—O10—C65—C70 | −2 (1) | N12—Mn4—N14—C86 | 56 (3) |
Mn4—O11—C84—C79 | −15 (1) | N12—C77—C72—C73 | −174.5 (9) |
Mn4—O11—C84—C83 | 165.5 (7) | N12—C77—C76—C75 | 179.8 (10) |
Mn4—N11—C71—C70 | 4 (1) | N12—C78—C79—C80 | −173 (1) |
Mn4—N11—C72—C73 | 163.8 (8) | N12—C78—C79—C84 | 3 (1) |
Mn4—N11—C72—C77 | 37 (1) | N13—Mn3—O7—C45 | −88.1 (8) |
Mn4—N12—C77—C72 | 33.6 (10) | N13—Mn3—O8—C64 | 92.6 (9) |
Mn4—N12—C77—C76 | 158.9 (8) | N13—Mn3—N9—C51 | 92.3 (10) |
Mn4—N12—C78—C79 | 0 (1) | N13—Mn3—N9—C52 | −94.0 (7) |
O1—Mn1—O2—C20 | −179.7 (9) | N13—Mn3—N10—C57 | 73.5 (7) |
O1—Mn1—N1—C7 | −3.3 (9) | N13—Mn3—N10—C58 | −104 (1) |
O1—Mn1—N1—C8 | 171.3 (7) | N14—Mn4—O10—C65 | 96.5 (9) |
O1—Mn1—N5—C41 | 158 (3) | N14—Mn4—O11—C84 | −73.4 (8) |
O1—C1—C2—C3 | 177.5 (8) | N14—Mn4—N11—C71 | −106.1 (9) |
O1—C1—C6—C5 | −177.3 (8) | N14—Mn4—N11—C72 | 72.6 (7) |
O1—C1—C6—C7 | 0 (1) | N14—Mn4—N12—C77 | −97.7 (7) |
O2—Mn1—O1—C1 | 173.6 (8) | N14—Mn4—N12—C78 | 85.2 (9) |
O2—Mn1—N2—C13 | 172.4 (7) | C1—C2—C3—C4 | 0 (1) |
O2—Mn1—N2—C14 | −5 (1) | C1—C6—C5—C4 | 0 (1) |
O2—Mn1—N5—C41 | −109 (3) | C2—C1—C6—C5 | 0 (1) |
O2—C20—C15—C14 | −6 (1) | C2—C1—C6—C7 | 176.8 (9) |
O2—C20—C15—C16 | −178.7 (9) | C2—C3—C4—C5 | 0 (1) |
O2—C20—C19—C18 | 178.8 (9) | C3—C2—C1—C6 | 0 (1) |
O3—Mn1—O1—C1 | 82.6 (8) | C3—C4—C5—C6 | 0 (1) |
O3—Mn1—O2—C20 | −90.1 (9) | C4—C5—C6—C7 | −177.0 (9) |
O3—Mn1—N1—C7 | −92.3 (9) | C6—C7—N1—C8 | −170.7 (10) |
O3—Mn1—N1—C8 | 82.3 (7) | C7—N1—C8—C9 | −26 (1) |
O3—Mn1—N2—C13 | −96.6 (7) | C7—N1—C8—C13 | −153.0 (10) |
O3—Mn1—N2—C14 | 85 (1) | C8—C9—C10—C11 | 57 (1) |
O4—Mn2—O5—C40 | −161.8 (8) | C8—C13—N2—C14 | −144 (1) |
O4—Mn2—N3—C27 | −13.7 (9) | C8—C13—C12—C11 | −56 (1) |
O4—Mn2—N3—C28 | 169.0 (7) | C9—C8—C13—C12 | 57 (1) |
O4—Mn2—N6—C42 | −125 (3) | C9—C10—C11—C12 | −56 (1) |
O4—C21—C22—C23 | −179.4 (8) | C10—C9—C8—C13 | −57 (1) |
O4—C21—C26—C25 | 179.3 (8) | C10—C11—C12—C13 | 54 (1) |
O4—C21—C26—C27 | −4 (1) | C12—C13—N2—C14 | −19 (1) |
O5—Mn2—O4—C21 | −163.2 (8) | C13—N2—C14—C15 | −172.2 (9) |
O5—Mn2—N4—C33 | 165.6 (7) | C14—C15—C16—C17 | −173.1 (9) |
O5—Mn2—N4—C34 | −14.7 (10) | C14—C15—C20—C19 | 172.6 (9) |
O5—C40—C35—C34 | −1 (1) | C15—C16—C17—C18 | 0 (1) |
O5—C40—C35—C36 | 178.5 (8) | C15—C20—C19—C18 | 0 (1) |
O5—C40—C39—C38 | −178.7 (8) | C16—C15—C20—C19 | 0 (1) |
O6—Mn2—O4—C21 | −70.8 (8) | C16—C17—C18—C19 | 0 (1) |
O6—Mn2—O5—C40 | 106.7 (8) | C17—C16—C15—C20 | 0 (1) |
O6—Mn2—N3—C27 | 77.5 (9) | C17—C18—C19—C20 | 0 (1) |
O6—Mn2—N3—C28 | −99.8 (7) | C21—C22—C23—C24 | 0 (1) |
O6—Mn2—N4—C33 | 73.5 (7) | C21—C26—C25—C24 | 0 (1) |
O6—Mn2—N4—C34 | −106.8 (10) | C22—C21—C26—C25 | 0 (1) |
O7—Mn3—O8—C64 | −173.1 (8) | C22—C21—C26—C27 | 175.8 (8) |
O7—Mn3—N9—C52 | 171.7 (7) | C22—C23—C24—C25 | 0 (1) |
O7—C45—C46—C47 | −180.0 (9) | C23—C22—C21—C26 | 0 (1) |
O7—C45—C50—C49 | 180.0 (9) | C23—C24—C25—C26 | 0 (1) |
O7—C45—C50—C51 | −1 (1) | C24—C25—C26—C27 | −176.2 (8) |
O8—Mn3—O7—C45 | 178.1 (8) | C26—C27—N3—C28 | −177.8 (9) |
O8—Mn3—N10—C57 | 167.0 (7) | C27—N3—C28—C29 | −13 (1) |
O8—Mn3—N10—C58 | −11 (1) | C27—N3—C28—C33 | −138 (1) |
O8—Mn3—N13—C85 | −105 (3) | C28—C29—C30—C31 | 57 (1) |
O8—C64—C59—C58 | −8 (1) | C28—C33—N4—C34 | −140 (1) |
O8—C64—C59—C60 | −179.0 (10) | C28—C33—C32—C31 | −53 (1) |
O8—C64—C63—C62 | 179.0 (9) | C29—C28—C33—C32 | 56 (1) |
O9—Mn3—O7—C45 | 88.3 (8) | C29—C30—C31—C32 | −56 (1) |
O9—Mn3—O8—C64 | −81.3 (8) | C30—C29—C28—C33 | −58 (1) |
O9—Mn3—N9—C51 | −93.5 (10) | C30—C31—C32—C33 | 53 (1) |
O9—Mn3—N9—C52 | 80.2 (7) | C32—C33—N4—C34 | −16 (1) |
O9—Mn3—N10—C57 | −103.4 (7) | C33—N4—C34—C35 | −177.4 (10) |
O9—Mn3—N10—C58 | 78 (1) | C34—C35—C36—C37 | 179.9 (9) |
O10—Mn4—O11—C84 | −170.2 (8) | C34—C35—C40—C39 | −179.8 (9) |
O10—Mn4—N11—C71 | −9.5 (9) | C35—C36—C37—C38 | 0 (1) |
O10—Mn4—N11—C72 | 169.2 (7) | C35—C40—C39—C38 | 0 (1) |
O10—Mn4—N14—C86 | −120 (3) | C36—C35—C40—C39 | 0 (1) |
O10—C65—C66—C67 | −178.3 (9) | C36—C37—C38—C39 | 0 (1) |
O10—C65—C70—C69 | 178.1 (9) | C37—C36—C35—C40 | 0 (1) |
O10—C65—C70—C71 | −6 (1) | C37—C38—C39—C40 | 0 (1) |
O11—Mn4—O10—C65 | −170.5 (8) | C45—C46—C47—C48 | 0 (1) |
O11—Mn4—N12—C77 | 169.4 (7) | C45—C50—C49—C48 | 0 (1) |
O11—Mn4—N12—C78 | −7.6 (9) | C46—C45—C50—C49 | 0 (1) |
O11—Mn4—N14—C86 | 148 (3) | C46—C45—C50—C51 | 178.8 (9) |
O11—C84—C79—C78 | 3 (1) | C46—C47—C48—C49 | 0 (1) |
O11—C84—C79—C80 | −179.3 (8) | C47—C46—C45—C50 | 0 (1) |
O11—C84—C83—C82 | 179.3 (9) | C47—C48—C49—C50 | 0 (1) |
O12—Mn4—O10—C65 | −79.7 (8) | C48—C49—C50—C51 | −178 (1) |
O12—Mn4—O11—C84 | 98.4 (8) | C50—C51—N9—C52 | −174.3 (10) |
O12—Mn4—N11—C71 | 81.7 (9) | C51—N9—C52—C53 | −28 (1) |
O12—Mn4—N11—C72 | −99.6 (7) | C51—N9—C52—C57 | −151 (1) |
O12—Mn4—N12—C77 | 78.9 (7) | C52—C53—C54—C55 | 59 (1) |
O12—Mn4—N12—C78 | −98.1 (9) | C52—C57—N10—C58 | −139 (1) |
N1—Mn1—O1—C1 | 1.9 (8) | C52—C57—C56—C55 | −58 (1) |
N1—Mn1—N2—C13 | −16.0 (7) | C53—C52—C57—C56 | 57 (1) |
N1—Mn1—N2—C14 | 165 (1) | C53—C54—C55—C56 | −61 (1) |
N1—Mn1—N5—C41 | 64 (3) | C54—C53—C52—C57 | −56 (1) |
N1—C7—C6—C1 | −1 (1) | C54—C55—C56—C57 | 59 (1) |
N1—C7—C6—C5 | 175 (1) | C56—C57—N10—C58 | −14 (1) |
N1—C8—C9—C10 | 178.2 (10) | C57—N10—C58—C59 | −170 (1) |
N1—C8—C13—N2 | −43 (1) | C58—C59—C60—C61 | −171 (1) |
N1—C8—C13—C12 | −172.9 (9) | C58—C59—C64—C63 | 170.4 (10) |
N2—Mn1—O2—C20 | 0.9 (9) | C59—C60—C61—C62 | 0 (1) |
N2—Mn1—N1—C7 | 175.6 (9) | C59—C64—C63—C62 | 0 (1) |
N2—Mn1—N1—C8 | −9.8 (7) | C60—C59—C64—C63 | 0 (1) |
N2—Mn1—N5—C41 | −18 (3) | C60—C61—C62—C63 | 0 (1) |
N2—C13—C8—C9 | −173.1 (10) | C61—C60—C59—C64 | 0 (1) |
N2—C13—C12—C11 | −179.8 (9) | C61—C62—C63—C64 | 0 (1) |
N2—C14—C15—C16 | 173 (1) | C65—C66—C67—C68 | 0 (1) |
N2—C14—C15—C20 | 0 (1) | C65—C70—C69—C68 | 0 (1) |
N3—Mn2—O4—C21 | 16.3 (8) | C66—C65—C70—C69 | 0 (1) |
N3—Mn2—N4—C33 | −14.3 (7) | C66—C65—C70—C71 | 175.8 (9) |
N3—Mn2—N4—C34 | 165 (1) | C66—C67—C68—C69 | 0 (1) |
N3—Mn2—N6—C42 | −32 (3) | C67—C66—C65—C70 | 0 (1) |
N3—C27—C26—C21 | 7 (1) | C67—C68—C69—C70 | 0 (1) |
N3—C27—C26—C25 | −177.0 (10) | C68—C69—C70—C71 | −176.1 (9) |
N3—C28—C29—C30 | −179.6 (10) | C70—C71—N11—C72 | −174.3 (9) |
N3—C28—C33—N4 | −48 (1) | C71—N11—C72—C73 | −17 (1) |
N3—C28—C33—C32 | −175.4 (9) | C71—N11—C72—C77 | −143 (1) |
N4—Mn2—O5—C40 | 22.0 (8) | C72—C73—C74—C75 | 57 (1) |
N4—Mn2—N3—C27 | 162.5 (9) | C72—C77—N12—C78 | −149 (1) |
N4—Mn2—N3—C28 | −14.8 (7) | C72—C77—C76—C75 | −56 (1) |
N4—Mn2—N6—C42 | 50 (3) | C73—C72—C77—C76 | 57 (1) |
N4—C33—C28—C29 | −177.1 (8) | C73—C74—C75—C76 | −56 (1) |
N4—C33—C32—C31 | −174.8 (10) | C74—C73—C72—C77 | −57 (1) |
N4—C34—C35—C36 | −171 (1) | C74—C75—C76—C77 | 55 (1) |
N4—C34—C35—C40 | 8 (1) | C76—C77—N12—C78 | −24 (1) |
N5—Mn1—O1—C1 | −92.6 (8) | C77—N12—C78—C79 | −176.2 (9) |
N5—Mn1—O2—C20 | 86.5 (9) | C78—C79—C80—C81 | 177.2 (9) |
N5—Mn1—N1—C7 | 90.7 (9) | C78—C79—C84—C83 | −177.1 (9) |
N5—Mn1—N1—C8 | −94.8 (7) | C79—C80—C81—C82 | 0 (1) |
N5—Mn1—N2—C13 | 78.8 (7) | C79—C84—C83—C82 | 0 (1) |
N5—Mn1—N2—C14 | −99 (1) | C80—C79—C84—C83 | 0 (1) |
N6—Mn2—O4—C21 | 103.3 (8) | C80—C81—C82—C83 | 0 (1) |
N6—Mn2—O5—C40 | −65.2 (8) | C81—C80—C79—C84 | 0 (1) |
N6—Mn2—N3—C27 | −110.0 (9) | C81—C82—C83—C84 | 0 (1) |
N6—Mn2—N3—C28 | 72.7 (7) | C81—C82—C83—C84 | 0 (1) |
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