Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270106047196/sf3022sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270106047196/sf3022Isup2.hkl |
CCDC reference: 634871
A mixture of sodium ferrocenecarboxylate (0.1 mmol), 4,4'-bipyridine (0.1 mmol), MnSO4·H2O (0.1 mmol), ethane-1,2-diol (1.40 ml) and water (0.70 ml) were placed in a thick Pyrex tube. The tube was sealed and heated at 353 K for 18 h to give red block-like crystals. Analysis found: C 52.78, H 3.92, N 1.96%; calculated for C76H66Fe6Mn3N2O14: C 52.73, H 3.84, N 1.62%.
The H atoms of CH groups were positioned geometrically and allowed to ride on their parent atoms [C—H = 0.98 (Fc) and 0.93 Å (4,4'-bipy), with Uiso(H) = 1.2Ueq(C)]. The H atoms of water molecules were located in a difference Fourier map and refined with restraints on the O—H bond lengths.
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
[Mn3Fe6(C5H5)6(C6H4O2)6(C10H8N2)(H2O)2] | Z = 1 |
Mr = 1731.23 | F(000) = 879 |
Triclinic, P1 | Dx = 1.691 Mg m−3 |
a = 10.9891 (11) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.4986 (11) Å | Cell parameters from 2728 reflections |
c = 14.8928 (15) Å | θ = 2.7–28.2° |
α = 82.308 (2)° | µ = 1.85 mm−1 |
β = 83.418 (2)° | T = 293 K |
γ = 66.000 (2)° | Block, red |
V = 1699.9 (3) Å3 | 0.40 × 0.30 × 0.21 mm |
Bruker SMART CCD 1K area-detector diffractometer | 5972 independent reflections |
Radiation source: fine-focus sealed tube | 4258 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
ϕ and ω scans | θmax = 25.0°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −10→13 |
Tmin = 0.525, Tmax = 0.698 | k = −13→13 |
9365 measured reflections | l = −17→17 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.102 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0427P)2 + 0.8034P] where P = (Fo2 + 2Fc2)/3 |
5972 reflections | (Δ/σ)max = 0.001 |
465 parameters | Δρmax = 0.71 e Å−3 |
6 restraints | Δρmin = −0.44 e Å−3 |
[Mn3Fe6(C5H5)6(C6H4O2)6(C10H8N2)(H2O)2] | γ = 66.000 (2)° |
Mr = 1731.23 | V = 1699.9 (3) Å3 |
Triclinic, P1 | Z = 1 |
a = 10.9891 (11) Å | Mo Kα radiation |
b = 11.4986 (11) Å | µ = 1.85 mm−1 |
c = 14.8928 (15) Å | T = 293 K |
α = 82.308 (2)° | 0.40 × 0.30 × 0.21 mm |
β = 83.418 (2)° |
Bruker SMART CCD 1K area-detector diffractometer | 5972 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 4258 reflections with I > 2σ(I) |
Tmin = 0.525, Tmax = 0.698 | Rint = 0.027 |
9365 measured reflections |
R[F2 > 2σ(F2)] = 0.040 | 6 restraints |
wR(F2) = 0.102 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | Δρmax = 0.71 e Å−3 |
5972 reflections | Δρmin = −0.44 e Å−3 |
465 parameters |
Experimental. FT–IR data (KBr, cm−1) 3446(m, b), 3100(w), 1577(m), 1532(s), 1473(s), 1392(s), 1357(s), 1190(w), 1105(w), 1026(w), 1002(w), 848(m), 584(s), 508(w), 485(m). |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Mn1 | 1.0000 | 0.5000 | 1.0000 | 0.0282 (2) | |
Mn2 | 0.53658 (6) | 0.59642 (6) | 0.89577 (4) | 0.03230 (16) | |
O5 | 0.7154 (3) | 0.6198 (3) | 0.88344 (18) | 0.0409 (7) | |
O6 | 0.9328 (3) | 0.5692 (3) | 0.86428 (18) | 0.0397 (7) | |
Fe3 | 0.79051 (6) | 0.58642 (6) | 0.63538 (4) | 0.03417 (16) | |
C23 | 0.8042 (4) | 0.6750 (4) | 0.7411 (3) | 0.0315 (9) | |
C24 | 0.9105 (4) | 0.6643 (4) | 0.6726 (3) | 0.0398 (10) | |
H24 | 1.0063 | 0.6199 | 0.6811 | 0.048* | |
C25 | 0.8517 (5) | 0.7315 (4) | 0.5908 (3) | 0.0461 (11) | |
H25 | 0.9004 | 0.7395 | 0.5325 | 0.055* | |
C26 | 0.7115 (5) | 0.7813 (4) | 0.6067 (3) | 0.0451 (11) | |
H26 | 0.6466 | 0.8297 | 0.5614 | 0.054* | |
C27 | 0.6805 (4) | 0.7481 (4) | 0.6994 (3) | 0.0347 (9) | |
H27 | 0.5908 | 0.7699 | 0.7292 | 0.042* | |
C28 | 0.8187 (5) | 0.4031 (4) | 0.6832 (3) | 0.0506 (12) | |
H28 | 0.8401 | 0.3636 | 0.7450 | 0.061* | |
C29 | 0.9115 (5) | 0.4035 (4) | 0.6098 (4) | 0.0561 (13) | |
H29 | 1.0089 | 0.3643 | 0.6118 | 0.067* | |
C30 | 0.8402 (5) | 0.4704 (5) | 0.5332 (3) | 0.0585 (14) | |
H30 | 0.8787 | 0.4855 | 0.4723 | 0.070* | |
C31 | 0.7027 (5) | 0.5103 (5) | 0.5603 (3) | 0.0555 (13) | |
H31 | 0.6290 | 0.5590 | 0.5212 | 0.067* | |
C32 | 0.6897 (5) | 0.4688 (4) | 0.6519 (3) | 0.0508 (12) | |
H32 | 0.6055 | 0.4833 | 0.6883 | 0.061* | |
C33 | 0.8183 (4) | 0.6172 (4) | 0.8355 (3) | 0.0316 (9) | |
O3 | 0.6180 (3) | 0.4056 (3) | 0.85991 (19) | 0.0426 (7) | |
O4 | 0.4744 (3) | 0.3806 (3) | 0.96866 (18) | 0.0479 (8) | |
Fe2 | 0.46868 (7) | 0.21055 (6) | 0.76441 (4) | 0.04619 (19) | |
C12 | 0.5694 (4) | 0.2224 (4) | 0.8675 (3) | 0.0368 (9) | |
C13 | 0.4924 (5) | 0.1491 (4) | 0.8992 (3) | 0.0525 (12) | |
H13 | 0.4210 | 0.1696 | 0.9478 | 0.063* | |
C14 | 0.5337 (6) | 0.0442 (5) | 0.8478 (4) | 0.0721 (16) | |
H14 | 0.4971 | −0.0215 | 0.8547 | 0.086* | |
C15 | 0.6363 (6) | 0.0496 (5) | 0.7856 (4) | 0.0754 (17) | |
H15 | 0.6837 | −0.0119 | 0.7410 | 0.090* | |
C16 | 0.6598 (4) | 0.1593 (4) | 0.7956 (3) | 0.0537 (13) | |
H16 | 0.7268 | 0.1860 | 0.7606 | 0.064* | |
C17 | 0.3534 (6) | 0.3910 (5) | 0.7138 (4) | 0.0724 (16) | |
H17 | 0.3450 | 0.4700 | 0.7370 | 0.087* | |
C18 | 0.2719 (6) | 0.3237 (7) | 0.7424 (4) | 0.0794 (18) | |
H18 | 0.1967 | 0.3468 | 0.7882 | 0.095* | |
C19 | 0.3188 (6) | 0.2166 (6) | 0.6908 (4) | 0.0844 (19) | |
H19 | 0.2820 | 0.1512 | 0.6957 | 0.101* | |
C20 | 0.4268 (7) | 0.2189 (7) | 0.6335 (4) | 0.084 (2) | |
H20 | 0.4782 | 0.1565 | 0.5903 | 0.101* | |
C21 | 0.4477 (7) | 0.3278 (6) | 0.6467 (4) | 0.0821 (19) | |
H21 | 0.5160 | 0.3549 | 0.6143 | 0.098* | |
C22 | 0.5537 (4) | 0.3428 (4) | 0.9005 (2) | 0.0316 (9) | |
O1W | 0.8029 (3) | 0.5279 (4) | 1.0666 (2) | 0.0444 (8) | |
H1WA | 0.778 (5) | 0.480 (4) | 1.095 (3) | 0.071 (19)* | |
H1WB | 0.744 (4) | 0.574 (5) | 1.040 (4) | 0.09 (2)* | |
N1 | 0.9756 (3) | 0.6996 (3) | 1.0187 (2) | 0.0415 (9) | |
C34 | 0.8826 (4) | 0.8052 (4) | 0.9817 (4) | 0.0538 (13) | |
H34 | 0.8101 | 0.7982 | 0.9600 | 0.065* | |
C35 | 0.8862 (4) | 0.9245 (4) | 0.9734 (4) | 0.0545 (13) | |
H35 | 0.8180 | 0.9952 | 0.9469 | 0.065* | |
C36 | 0.9939 (4) | 0.9370 (3) | 1.0055 (3) | 0.0341 (9) | |
C37 | 1.0884 (5) | 0.8293 (4) | 1.0441 (3) | 0.0540 (13) | |
H37 | 1.1620 | 0.8333 | 1.0666 | 0.065* | |
C38 | 1.0757 (5) | 0.7139 (4) | 1.0501 (3) | 0.0540 (13) | |
H38 | 1.1414 | 0.6422 | 1.0778 | 0.065* | |
O1 | 0.4028 (3) | 0.7858 (3) | 0.8429 (2) | 0.0504 (8) | |
O2 | 0.3321 (3) | 0.6327 (3) | 0.8512 (2) | 0.0523 (8) | |
Fe1 | 0.17992 (6) | 0.87763 (6) | 0.65468 (5) | 0.04489 (18) | |
C1 | 0.1887 (4) | 0.8393 (4) | 0.7915 (3) | 0.0401 (10) | |
C2 | 0.1532 (5) | 0.9726 (4) | 0.7662 (3) | 0.0550 (13) | |
H2 | 0.2029 | 1.0225 | 0.7779 | 0.066* | |
C3 | 0.0336 (5) | 1.0195 (5) | 0.7215 (4) | 0.0689 (15) | |
H3 | −0.0135 | 1.1079 | 0.6958 | 0.083* | |
C4 | −0.0059 (5) | 0.9184 (6) | 0.7186 (4) | 0.0673 (15) | |
H4 | −0.0850 | 0.9242 | 0.6908 | 0.081* | |
C5 | 0.0878 (4) | 0.8072 (5) | 0.7624 (3) | 0.0528 (12) | |
H5 | 0.0853 | 0.7222 | 0.7703 | 0.063* | |
C6 | 0.3653 (5) | 0.7802 (6) | 0.6002 (4) | 0.0690 (16) | |
H6 | 0.4446 | 0.7299 | 0.6340 | 0.083* | |
C7 | 0.3216 (7) | 0.9108 (7) | 0.5693 (5) | 0.090 (2) | |
H7 | 0.3648 | 0.9683 | 0.5767 | 0.108* | |
C8 | 0.2066 (7) | 0.9415 (7) | 0.5227 (4) | 0.091 (2) | |
H8 | 0.1533 | 1.0257 | 0.4930 | 0.109* | |
C9 | 0.1817 (6) | 0.8319 (7) | 0.5257 (4) | 0.0807 (18) | |
H9 | 0.1073 | 0.8256 | 0.4991 | 0.097* | |
C10 | 0.2785 (6) | 0.7345 (6) | 0.5725 (4) | 0.0743 (16) | |
H10 | 0.2849 | 0.6464 | 0.5850 | 0.089* | |
C11 | 0.3133 (4) | 0.7486 (4) | 0.8307 (3) | 0.0397 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0285 (5) | 0.0225 (4) | 0.0364 (5) | −0.0129 (4) | −0.0035 (3) | −0.0021 (4) |
Mn2 | 0.0346 (4) | 0.0395 (4) | 0.0265 (3) | −0.0187 (3) | −0.0031 (2) | −0.0013 (3) |
O5 | 0.0375 (17) | 0.0568 (19) | 0.0332 (16) | −0.0260 (15) | −0.0040 (13) | 0.0053 (14) |
O6 | 0.0335 (16) | 0.0505 (18) | 0.0372 (17) | −0.0192 (14) | −0.0104 (13) | 0.0042 (14) |
Fe3 | 0.0422 (4) | 0.0384 (3) | 0.0278 (3) | −0.0225 (3) | −0.0003 (2) | −0.0033 (3) |
C23 | 0.036 (2) | 0.033 (2) | 0.031 (2) | −0.0190 (19) | −0.0008 (17) | −0.0023 (17) |
C24 | 0.043 (3) | 0.044 (3) | 0.042 (3) | −0.027 (2) | 0.0012 (19) | −0.005 (2) |
C25 | 0.068 (3) | 0.045 (3) | 0.033 (3) | −0.034 (2) | 0.006 (2) | 0.002 (2) |
C26 | 0.056 (3) | 0.038 (3) | 0.039 (3) | −0.019 (2) | −0.009 (2) | 0.008 (2) |
C27 | 0.040 (2) | 0.032 (2) | 0.031 (2) | −0.0140 (19) | −0.0050 (17) | 0.0009 (18) |
C28 | 0.077 (4) | 0.039 (3) | 0.044 (3) | −0.032 (3) | −0.002 (2) | −0.002 (2) |
C29 | 0.058 (3) | 0.043 (3) | 0.066 (4) | −0.019 (2) | 0.007 (3) | −0.017 (3) |
C30 | 0.088 (4) | 0.062 (3) | 0.037 (3) | −0.043 (3) | 0.017 (3) | −0.019 (3) |
C31 | 0.074 (4) | 0.066 (3) | 0.044 (3) | −0.043 (3) | −0.013 (2) | −0.010 (3) |
C32 | 0.060 (3) | 0.055 (3) | 0.052 (3) | −0.038 (3) | 0.001 (2) | −0.012 (2) |
C33 | 0.035 (2) | 0.034 (2) | 0.034 (2) | −0.0204 (19) | −0.0025 (18) | −0.0052 (18) |
O3 | 0.0439 (17) | 0.0393 (17) | 0.0507 (19) | −0.0234 (15) | 0.0019 (14) | −0.0069 (14) |
O4 | 0.0473 (18) | 0.064 (2) | 0.0276 (16) | −0.0162 (16) | 0.0017 (13) | −0.0125 (15) |
Fe2 | 0.0565 (4) | 0.0530 (4) | 0.0424 (4) | −0.0343 (4) | 0.0027 (3) | −0.0131 (3) |
C12 | 0.040 (2) | 0.035 (2) | 0.036 (2) | −0.016 (2) | −0.0030 (18) | −0.0019 (19) |
C13 | 0.060 (3) | 0.049 (3) | 0.051 (3) | −0.029 (3) | −0.006 (2) | 0.011 (2) |
C14 | 0.090 (4) | 0.045 (3) | 0.092 (5) | −0.038 (3) | −0.013 (3) | 0.001 (3) |
C15 | 0.078 (4) | 0.050 (3) | 0.101 (5) | −0.021 (3) | 0.001 (3) | −0.035 (3) |
C16 | 0.045 (3) | 0.052 (3) | 0.068 (3) | −0.021 (2) | 0.007 (2) | −0.022 (3) |
C17 | 0.095 (5) | 0.065 (4) | 0.065 (4) | −0.033 (3) | −0.045 (3) | 0.005 (3) |
C18 | 0.065 (4) | 0.122 (6) | 0.058 (4) | −0.043 (4) | −0.013 (3) | −0.005 (4) |
C19 | 0.106 (5) | 0.110 (5) | 0.076 (4) | −0.081 (4) | −0.018 (4) | −0.005 (4) |
C20 | 0.118 (5) | 0.128 (6) | 0.043 (3) | −0.081 (5) | −0.003 (3) | −0.025 (4) |
C21 | 0.120 (5) | 0.120 (5) | 0.043 (3) | −0.087 (5) | −0.016 (3) | 0.003 (3) |
C22 | 0.027 (2) | 0.037 (2) | 0.025 (2) | −0.0064 (18) | −0.0069 (16) | −0.0013 (18) |
O1W | 0.0314 (18) | 0.051 (2) | 0.050 (2) | −0.0178 (17) | −0.0063 (15) | 0.0055 (17) |
N1 | 0.050 (2) | 0.0292 (19) | 0.051 (2) | −0.0196 (18) | −0.0082 (17) | −0.0038 (17) |
C34 | 0.041 (3) | 0.033 (3) | 0.092 (4) | −0.016 (2) | −0.018 (2) | −0.006 (3) |
C35 | 0.041 (3) | 0.026 (2) | 0.097 (4) | −0.012 (2) | −0.025 (2) | 0.003 (2) |
C36 | 0.043 (2) | 0.022 (2) | 0.037 (2) | −0.0123 (18) | −0.0051 (18) | −0.0031 (18) |
C37 | 0.059 (3) | 0.029 (2) | 0.081 (4) | −0.019 (2) | −0.040 (3) | 0.003 (2) |
C38 | 0.070 (3) | 0.027 (2) | 0.069 (3) | −0.018 (2) | −0.038 (3) | 0.007 (2) |
O1 | 0.0451 (18) | 0.0532 (19) | 0.062 (2) | −0.0286 (16) | −0.0167 (15) | 0.0054 (16) |
O2 | 0.0504 (19) | 0.0391 (18) | 0.068 (2) | −0.0188 (15) | −0.0233 (16) | 0.0115 (16) |
Fe1 | 0.0391 (4) | 0.0383 (4) | 0.0500 (4) | −0.0087 (3) | −0.0088 (3) | 0.0029 (3) |
C1 | 0.036 (2) | 0.039 (2) | 0.044 (3) | −0.013 (2) | −0.0026 (19) | −0.004 (2) |
C2 | 0.062 (3) | 0.034 (3) | 0.064 (3) | −0.015 (2) | 0.001 (3) | −0.009 (2) |
C3 | 0.052 (3) | 0.050 (3) | 0.076 (4) | 0.007 (3) | −0.006 (3) | 0.002 (3) |
C4 | 0.038 (3) | 0.078 (4) | 0.073 (4) | −0.011 (3) | −0.009 (2) | −0.002 (3) |
C5 | 0.041 (3) | 0.063 (3) | 0.057 (3) | −0.025 (3) | −0.007 (2) | 0.000 (3) |
C6 | 0.044 (3) | 0.096 (5) | 0.053 (3) | −0.008 (3) | −0.004 (2) | −0.028 (3) |
C7 | 0.099 (5) | 0.100 (5) | 0.093 (5) | −0.066 (5) | 0.042 (4) | −0.039 (4) |
C8 | 0.092 (5) | 0.079 (5) | 0.060 (4) | −0.003 (4) | 0.007 (3) | 0.023 (3) |
C9 | 0.080 (4) | 0.107 (5) | 0.057 (4) | −0.036 (4) | −0.022 (3) | −0.004 (4) |
C10 | 0.104 (5) | 0.060 (4) | 0.055 (4) | −0.026 (4) | −0.004 (3) | −0.014 (3) |
C11 | 0.043 (3) | 0.041 (3) | 0.035 (2) | −0.018 (2) | −0.0005 (19) | −0.001 (2) |
Mn1—O6 | 2.167 (3) | C13—H13 | 0.9800 |
Mn1—O6i | 2.167 (3) | C14—C15 | 1.392 (7) |
Mn1—O1W | 2.192 (3) | C14—H14 | 0.9800 |
Mn1—O1Wi | 2.192 (3) | C15—C16 | 1.416 (6) |
Mn1—N1 | 2.252 (3) | C15—H15 | 0.9800 |
Mn1—N1i | 2.252 (3) | C16—H16 | 0.9800 |
Mn2—O4ii | 2.055 (3) | C17—C21 | 1.395 (8) |
Mn2—O5 | 2.073 (3) | C17—C18 | 1.404 (7) |
Mn2—O3 | 2.123 (3) | C17—H17 | 0.9800 |
Mn2—O1 | 2.174 (3) | C18—C19 | 1.421 (8) |
Mn2—O2 | 2.273 (3) | C18—H18 | 0.9800 |
Mn2—C11 | 2.573 (4) | C19—C20 | 1.387 (7) |
O5—C33 | 1.259 (4) | C19—H19 | 0.9800 |
O6—C33 | 1.252 (4) | C20—C21 | 1.403 (8) |
Fe3—C24 | 2.027 (4) | C20—H20 | 0.9800 |
Fe3—C31 | 2.036 (4) | C21—H21 | 0.9800 |
Fe3—C23 | 2.036 (4) | O1W—H1WA | 0.76 (3) |
Fe3—C30 | 2.038 (4) | O1W—H1WB | 0.76 (3) |
Fe3—C29 | 2.040 (5) | N1—C38 | 1.320 (5) |
Fe3—C28 | 2.041 (4) | N1—C34 | 1.328 (6) |
Fe3—C32 | 2.046 (4) | C34—C35 | 1.376 (6) |
Fe3—C25 | 2.046 (4) | C34—H34 | 0.9300 |
Fe3—C26 | 2.051 (4) | C35—C36 | 1.392 (5) |
Fe3—C27 | 2.052 (4) | C35—H35 | 0.9300 |
C23—C24 | 1.436 (5) | C36—C37 | 1.358 (6) |
C23—C27 | 1.437 (5) | C36—C36iii | 1.495 (7) |
C23—C33 | 1.469 (5) | C37—C38 | 1.380 (6) |
C24—C25 | 1.422 (6) | C37—H37 | 0.9300 |
C24—H24 | 0.9800 | C38—H38 | 0.9300 |
C25—C26 | 1.411 (6) | O1—C11 | 1.260 (5) |
C25—H25 | 0.9800 | O2—C11 | 1.263 (5) |
C26—C27 | 1.423 (5) | Fe1—C6 | 2.018 (5) |
C26—H26 | 0.9800 | Fe1—C7 | 2.022 (5) |
C27—H27 | 0.9800 | Fe1—C1 | 2.031 (4) |
C28—C29 | 1.407 (6) | Fe1—C8 | 2.036 (6) |
C28—C32 | 1.408 (6) | Fe1—C2 | 2.037 (5) |
C28—H28 | 0.9800 | Fe1—C10 | 2.042 (5) |
C29—C30 | 1.410 (7) | Fe1—C3 | 2.042 (5) |
C29—H29 | 0.9800 | Fe1—C4 | 2.047 (5) |
C30—C31 | 1.415 (6) | Fe1—C5 | 2.049 (5) |
C30—H30 | 0.9800 | Fe1—C9 | 2.055 (6) |
C31—C32 | 1.395 (6) | C1—C2 | 1.427 (6) |
C31—H31 | 0.9800 | C1—C5 | 1.427 (6) |
C32—H32 | 0.9800 | C1—C11 | 1.470 (6) |
O3—C22 | 1.259 (4) | C2—C3 | 1.411 (7) |
O4—C22 | 1.259 (4) | C2—H2 | 0.9800 |
O4—Mn2ii | 2.055 (3) | C3—C4 | 1.403 (7) |
Fe2—C16 | 2.030 (5) | C3—H3 | 0.9800 |
Fe2—C15 | 2.030 (6) | C4—C5 | 1.407 (7) |
Fe2—C17 | 2.034 (6) | C4—H4 | 0.9800 |
Fe2—C20 | 2.035 (5) | C5—H5 | 0.9800 |
Fe2—C21 | 2.038 (6) | C6—C10 | 1.383 (7) |
Fe2—C12 | 2.041 (4) | C6—C7 | 1.406 (9) |
Fe2—C14 | 2.042 (6) | C6—H6 | 0.9800 |
Fe2—C13 | 2.046 (5) | C7—C8 | 1.406 (9) |
Fe2—C19 | 2.054 (6) | C7—H7 | 0.9800 |
Fe2—C18 | 2.058 (6) | C8—C9 | 1.388 (9) |
C12—C13 | 1.425 (6) | C8—H8 | 0.9800 |
C12—C16 | 1.427 (6) | C9—C10 | 1.365 (8) |
C12—C22 | 1.470 (5) | C9—H9 | 0.9800 |
C13—C14 | 1.403 (7) | C10—H10 | 0.9800 |
O6—Mn1—O6i | 180.000 (1) | C22—C12—Fe2 | 124.4 (3) |
O6—Mn1—O1W | 96.16 (12) | C14—C13—C12 | 108.6 (4) |
O6i—Mn1—O1W | 83.84 (12) | C14—C13—Fe2 | 69.8 (3) |
O6—Mn1—O1Wi | 83.84 (12) | C12—C13—Fe2 | 69.4 (2) |
O6i—Mn1—O1Wi | 96.16 (12) | C14—C13—H13 | 125.7 |
O1W—Mn1—O1Wi | 180.0 | C12—C13—H13 | 125.7 |
O6—Mn1—N1 | 88.43 (12) | Fe2—C13—H13 | 125.7 |
O6i—Mn1—N1 | 91.57 (12) | C15—C14—C13 | 107.9 (4) |
O1W—Mn1—N1 | 92.86 (13) | C15—C14—Fe2 | 69.6 (3) |
O1Wi—Mn1—N1 | 87.14 (13) | C13—C14—Fe2 | 70.1 (3) |
O6—Mn1—N1i | 91.57 (12) | C15—C14—H14 | 126.0 |
O6i—Mn1—N1i | 88.43 (12) | C13—C14—H14 | 126.0 |
O1W—Mn1—N1i | 87.14 (13) | Fe2—C14—H14 | 126.0 |
O1Wi—Mn1—N1i | 92.86 (13) | C14—C15—C16 | 109.3 (4) |
N1—Mn1—N1i | 180.000 (1) | C14—C15—Fe2 | 70.5 (3) |
O4ii—Mn2—O5 | 87.53 (11) | C16—C15—Fe2 | 69.6 (3) |
O4ii—Mn2—O3 | 116.69 (12) | C14—C15—H15 | 125.3 |
O5—Mn2—O3 | 96.43 (11) | C16—C15—H15 | 125.3 |
O4ii—Mn2—O1 | 101.24 (12) | Fe2—C15—H15 | 125.3 |
O5—Mn2—O1 | 100.32 (11) | C15—C16—C12 | 107.1 (4) |
O3—Mn2—O1 | 139.01 (12) | C15—C16—Fe2 | 69.6 (3) |
O4ii—Mn2—O2 | 110.57 (12) | C12—C16—Fe2 | 69.9 (2) |
O5—Mn2—O2 | 153.78 (11) | C15—C16—H16 | 126.4 |
O3—Mn2—O2 | 92.14 (11) | C12—C16—H16 | 126.4 |
O1—Mn2—O2 | 58.64 (10) | Fe2—C16—H16 | 126.4 |
O4ii—Mn2—C11 | 108.33 (12) | C21—C17—C18 | 109.0 (5) |
O5—Mn2—C11 | 128.02 (12) | C21—C17—Fe2 | 70.1 (3) |
O3—Mn2—C11 | 117.02 (12) | C18—C17—Fe2 | 70.9 (4) |
O1—Mn2—C11 | 29.26 (11) | C21—C17—H17 | 125.5 |
O2—Mn2—C11 | 29.38 (11) | C18—C17—H17 | 125.5 |
C33—O5—Mn2 | 149.0 (3) | Fe2—C17—H17 | 125.5 |
C33—O6—Mn1 | 131.4 (3) | C17—C18—C19 | 106.4 (5) |
C24—Fe3—C31 | 162.08 (18) | C17—C18—Fe2 | 69.0 (3) |
C24—Fe3—C23 | 41.39 (15) | C19—C18—Fe2 | 69.6 (4) |
C31—Fe3—C23 | 155.80 (17) | C17—C18—H18 | 126.8 |
C24—Fe3—C30 | 124.03 (18) | C19—C18—H18 | 126.8 |
C31—Fe3—C30 | 40.64 (18) | Fe2—C18—H18 | 126.8 |
C23—Fe3—C30 | 161.9 (2) | C20—C19—C18 | 108.5 (5) |
C24—Fe3—C29 | 106.29 (19) | C20—C19—Fe2 | 69.4 (3) |
C31—Fe3—C29 | 67.8 (2) | C18—C19—Fe2 | 69.9 (3) |
C23—Fe3—C29 | 124.98 (19) | C20—C19—H19 | 125.7 |
C30—Fe3—C29 | 40.5 (2) | C18—C19—H19 | 125.7 |
C24—Fe3—C28 | 119.65 (19) | Fe2—C19—H19 | 125.7 |
C31—Fe3—C28 | 67.6 (2) | C19—C20—C21 | 108.2 (5) |
C23—Fe3—C28 | 107.66 (17) | C19—C20—Fe2 | 70.9 (3) |
C30—Fe3—C28 | 68.05 (19) | C21—C20—Fe2 | 70.0 (3) |
C29—Fe3—C28 | 40.34 (18) | C19—C20—H20 | 125.9 |
C24—Fe3—C32 | 155.33 (19) | C21—C20—H20 | 125.9 |
C31—Fe3—C32 | 39.98 (18) | Fe2—C20—H20 | 125.9 |
C23—Fe3—C32 | 121.01 (17) | C17—C21—C20 | 107.8 (5) |
C30—Fe3—C32 | 67.94 (18) | C17—C21—Fe2 | 69.9 (3) |
C29—Fe3—C32 | 67.74 (19) | C20—C21—Fe2 | 69.7 (3) |
C28—Fe3—C32 | 40.31 (18) | C17—C21—H21 | 126.1 |
C24—Fe3—C25 | 40.87 (17) | C20—C21—H21 | 126.1 |
C31—Fe3—C25 | 125.91 (19) | Fe2—C21—H21 | 126.1 |
C23—Fe3—C25 | 68.82 (16) | O4—C22—O3 | 122.0 (4) |
C30—Fe3—C25 | 107.02 (18) | O4—C22—C12 | 118.3 (4) |
C29—Fe3—C25 | 119.63 (19) | O3—C22—C12 | 119.6 (3) |
C28—Fe3—C25 | 154.5 (2) | Mn1—O1W—H1WA | 130 (4) |
C32—Fe3—C25 | 163.2 (2) | Mn1—O1W—H1WB | 115 (5) |
C24—Fe3—C26 | 68.74 (18) | H1WA—O1W—H1WB | 106 (6) |
C31—Fe3—C26 | 108.8 (2) | C38—N1—C34 | 116.0 (4) |
C23—Fe3—C26 | 68.83 (17) | C38—N1—Mn1 | 117.9 (3) |
C30—Fe3—C26 | 120.2 (2) | C34—N1—Mn1 | 124.2 (3) |
C29—Fe3—C26 | 154.41 (19) | N1—C34—C35 | 124.4 (4) |
C28—Fe3—C26 | 164.02 (18) | N1—C34—H34 | 117.8 |
C32—Fe3—C26 | 127.04 (19) | C35—C34—H34 | 117.8 |
C25—Fe3—C26 | 40.29 (17) | C34—C35—C36 | 118.6 (4) |
C24—Fe3—C27 | 69.21 (16) | C34—C35—H35 | 120.7 |
C31—Fe3—C27 | 121.26 (19) | C36—C35—H35 | 120.7 |
C23—Fe3—C27 | 41.15 (15) | C37—C36—C35 | 117.0 (4) |
C30—Fe3—C27 | 155.4 (2) | C37—C36—C36iii | 122.1 (5) |
C29—Fe3—C27 | 163.22 (19) | C35—C36—C36iii | 120.9 (5) |
C28—Fe3—C27 | 126.70 (17) | C36—C37—C38 | 120.3 (4) |
C32—Fe3—C27 | 109.21 (17) | C36—C37—H37 | 119.9 |
C25—Fe3—C27 | 68.23 (16) | C38—C37—H37 | 119.9 |
C26—Fe3—C27 | 40.58 (15) | N1—C38—C37 | 123.7 (4) |
C24—C23—C27 | 107.5 (4) | N1—C38—H38 | 118.2 |
C24—C23—C33 | 126.5 (4) | C37—C38—H38 | 118.2 |
C27—C23—C33 | 125.9 (3) | C11—O1—Mn2 | 93.2 (3) |
C24—C23—Fe3 | 69.0 (2) | C11—O2—Mn2 | 88.6 (2) |
C27—C23—Fe3 | 70.0 (2) | C6—Fe1—C7 | 40.7 (2) |
C33—C23—Fe3 | 124.3 (3) | C6—Fe1—C1 | 106.5 (2) |
C25—C24—C23 | 107.6 (4) | C7—Fe1—C1 | 124.8 (3) |
C25—C24—Fe3 | 70.3 (2) | C6—Fe1—C8 | 67.5 (2) |
C23—C24—Fe3 | 69.6 (2) | C7—Fe1—C8 | 40.5 (3) |
C25—C24—H24 | 126.2 | C1—Fe1—C8 | 163.3 (3) |
C23—C24—H24 | 126.2 | C6—Fe1—C2 | 120.4 (2) |
Fe3—C24—H24 | 126.2 | C7—Fe1—C2 | 108.0 (2) |
C26—C25—C24 | 108.7 (4) | C1—Fe1—C2 | 41.07 (17) |
C26—C25—Fe3 | 70.0 (2) | C8—Fe1—C2 | 127.2 (3) |
C24—C25—Fe3 | 68.8 (2) | C6—Fe1—C10 | 39.8 (2) |
C26—C25—H25 | 125.6 | C7—Fe1—C10 | 67.4 (2) |
C24—C25—H25 | 125.6 | C1—Fe1—C10 | 119.8 (2) |
Fe3—C25—H25 | 125.6 | C8—Fe1—C10 | 66.3 (3) |
C25—C26—C27 | 108.4 (4) | C2—Fe1—C10 | 155.0 (2) |
C25—C26—Fe3 | 69.7 (2) | C6—Fe1—C3 | 156.2 (2) |
C27—C26—Fe3 | 69.7 (2) | C7—Fe1—C3 | 121.9 (3) |
C25—C26—H26 | 125.8 | C1—Fe1—C3 | 68.4 (2) |
C27—C26—H26 | 125.8 | C8—Fe1—C3 | 110.4 (2) |
Fe3—C26—H26 | 125.8 | C2—Fe1—C3 | 40.5 (2) |
C26—C27—C23 | 107.8 (4) | C10—Fe1—C3 | 163.0 (3) |
C26—C27—Fe3 | 69.7 (2) | C6—Fe1—C4 | 161.6 (3) |
C23—C27—Fe3 | 68.9 (2) | C7—Fe1—C4 | 156.5 (3) |
C26—C27—H27 | 126.1 | C1—Fe1—C4 | 68.47 (19) |
C23—C27—H27 | 126.1 | C8—Fe1—C4 | 122.1 (3) |
Fe3—C27—H27 | 126.1 | C2—Fe1—C4 | 68.1 (2) |
C29—C28—C32 | 108.0 (5) | C10—Fe1—C4 | 126.0 (2) |
C29—C28—Fe3 | 69.8 (3) | C3—Fe1—C4 | 40.1 (2) |
C32—C28—Fe3 | 70.0 (3) | C6—Fe1—C5 | 124.6 (2) |
C29—C28—H28 | 126.0 | C7—Fe1—C5 | 162.0 (3) |
C32—C28—H28 | 126.0 | C1—Fe1—C5 | 40.95 (16) |
Fe3—C28—H28 | 126.0 | C8—Fe1—C5 | 155.3 (3) |
C28—C29—C30 | 108.2 (5) | C2—Fe1—C5 | 68.46 (19) |
C28—C29—Fe3 | 69.9 (3) | C10—Fe1—C5 | 107.9 (2) |
C30—C29—Fe3 | 69.7 (3) | C3—Fe1—C5 | 67.6 (2) |
C28—C29—H29 | 125.9 | C4—Fe1—C5 | 40.2 (2) |
C30—C29—H29 | 125.9 | C6—Fe1—C9 | 66.7 (2) |
Fe3—C29—H29 | 125.9 | C7—Fe1—C9 | 67.5 (3) |
C29—C30—C31 | 107.2 (4) | C1—Fe1—C9 | 154.0 (2) |
C29—C30—Fe3 | 69.8 (3) | C8—Fe1—C9 | 39.7 (3) |
C31—C30—Fe3 | 69.6 (2) | C2—Fe1—C9 | 164.3 (2) |
C29—C30—H30 | 126.4 | C10—Fe1—C9 | 38.9 (2) |
C31—C30—H30 | 126.4 | C3—Fe1—C9 | 127.9 (2) |
Fe3—C30—H30 | 126.4 | C4—Fe1—C9 | 109.6 (2) |
C32—C31—C30 | 108.6 (5) | C5—Fe1—C9 | 120.6 (2) |
C32—C31—Fe3 | 70.4 (2) | C2—C1—C5 | 107.3 (4) |
C30—C31—Fe3 | 69.8 (2) | C2—C1—C11 | 126.4 (4) |
C32—C31—H31 | 125.7 | C5—C1—C11 | 126.0 (4) |
C30—C31—H31 | 125.7 | C2—C1—Fe1 | 69.7 (3) |
Fe3—C31—H31 | 125.7 | C5—C1—Fe1 | 70.2 (3) |
C31—C32—C28 | 108.0 (4) | C11—C1—Fe1 | 120.2 (3) |
C31—C32—Fe3 | 69.6 (3) | C3—C2—C1 | 107.6 (4) |
C28—C32—Fe3 | 69.6 (2) | C3—C2—Fe1 | 70.0 (3) |
C31—C32—H32 | 126.0 | C1—C2—Fe1 | 69.2 (2) |
C28—C32—H32 | 126.0 | C3—C2—H2 | 126.2 |
Fe3—C32—H32 | 126.0 | C1—C2—H2 | 126.2 |
O6—C33—O5 | 123.5 (4) | Fe1—C2—H2 | 126.2 |
O6—C33—C23 | 117.8 (3) | C4—C3—C2 | 108.8 (5) |
O5—C33—C23 | 118.7 (3) | C4—C3—Fe1 | 70.1 (3) |
C22—O3—Mn2 | 111.4 (2) | C2—C3—Fe1 | 69.6 (3) |
C22—O4—Mn2ii | 143.9 (3) | C4—C3—H3 | 125.6 |
C16—Fe2—C15 | 40.81 (19) | C2—C3—H3 | 125.6 |
C16—Fe2—C17 | 122.5 (2) | Fe1—C3—H3 | 125.6 |
C15—Fe2—C17 | 158.1 (3) | C3—C4—C5 | 108.3 (5) |
C16—Fe2—C20 | 120.1 (2) | C3—C4—Fe1 | 69.8 (3) |
C15—Fe2—C20 | 106.4 (3) | C5—C4—Fe1 | 70.0 (3) |
C17—Fe2—C20 | 67.5 (3) | C3—C4—H4 | 125.9 |
C16—Fe2—C21 | 105.4 (2) | C5—C4—H4 | 125.9 |
C15—Fe2—C21 | 121.7 (3) | Fe1—C4—H4 | 125.9 |
C17—Fe2—C21 | 40.1 (2) | C4—C5—C1 | 108.1 (4) |
C20—Fe2—C21 | 40.3 (2) | C4—C5—Fe1 | 69.8 (3) |
C16—Fe2—C12 | 41.03 (16) | C1—C5—Fe1 | 68.8 (3) |
C15—Fe2—C12 | 68.33 (19) | C4—C5—H5 | 126.0 |
C17—Fe2—C12 | 108.51 (19) | C1—C5—H5 | 126.0 |
C20—Fe2—C12 | 156.7 (2) | Fe1—C5—H5 | 126.0 |
C21—Fe2—C12 | 121.72 (19) | C10—C6—C7 | 107.9 (5) |
C16—Fe2—C14 | 68.5 (2) | C10—C6—Fe1 | 71.0 (3) |
C15—Fe2—C14 | 40.0 (2) | C7—C6—Fe1 | 69.8 (3) |
C17—Fe2—C14 | 160.9 (3) | C10—C6—H6 | 126.0 |
C20—Fe2—C14 | 123.0 (2) | C7—C6—H6 | 126.0 |
C21—Fe2—C14 | 157.9 (3) | Fe1—C6—H6 | 126.0 |
C12—Fe2—C14 | 68.46 (19) | C8—C7—C6 | 106.4 (5) |
C16—Fe2—C13 | 68.45 (19) | C8—C7—Fe1 | 70.3 (3) |
C15—Fe2—C13 | 67.3 (2) | C6—C7—Fe1 | 69.5 (3) |
C17—Fe2—C13 | 125.4 (2) | C8—C7—H7 | 126.8 |
C20—Fe2—C13 | 160.0 (2) | C6—C7—H7 | 126.8 |
C21—Fe2—C13 | 159.3 (2) | Fe1—C7—H7 | 126.8 |
C12—Fe2—C13 | 40.82 (16) | C9—C8—C7 | 108.3 (6) |
C14—Fe2—C13 | 40.13 (19) | C9—C8—Fe1 | 70.9 (4) |
C16—Fe2—C19 | 156.3 (2) | C7—C8—Fe1 | 69.2 (4) |
C15—Fe2—C19 | 122.4 (2) | C9—C8—H8 | 125.8 |
C17—Fe2—C19 | 67.2 (2) | C7—C8—H8 | 125.8 |
C20—Fe2—C19 | 39.7 (2) | Fe1—C8—H8 | 125.8 |
C21—Fe2—C19 | 67.1 (2) | C10—C9—C8 | 108.1 (6) |
C12—Fe2—C19 | 162.1 (2) | C10—C9—Fe1 | 70.0 (3) |
C14—Fe2—C19 | 109.5 (2) | C8—C9—Fe1 | 69.4 (3) |
C13—Fe2—C19 | 126.3 (2) | C10—C9—H9 | 125.9 |
C16—Fe2—C18 | 159.7 (2) | C8—C9—H9 | 125.9 |
C15—Fe2—C18 | 159.1 (2) | Fe1—C9—H9 | 125.9 |
C17—Fe2—C18 | 40.1 (2) | C9—C10—C6 | 109.2 (6) |
C20—Fe2—C18 | 67.7 (2) | C9—C10—Fe1 | 71.1 (3) |
C21—Fe2—C18 | 67.6 (2) | C6—C10—Fe1 | 69.1 (3) |
C12—Fe2—C18 | 125.1 (2) | C9—C10—H10 | 125.4 |
C14—Fe2—C18 | 125.1 (2) | C6—C10—H10 | 125.4 |
C13—Fe2—C18 | 111.0 (2) | Fe1—C10—H10 | 125.4 |
C19—Fe2—C18 | 40.4 (2) | O1—C11—O2 | 119.6 (4) |
C13—C12—C16 | 107.0 (4) | O1—C11—C1 | 120.2 (4) |
C13—C12—C22 | 126.0 (4) | O2—C11—C1 | 120.3 (4) |
C16—C12—C22 | 126.9 (4) | O1—C11—Mn2 | 57.5 (2) |
C13—C12—Fe2 | 69.8 (2) | O2—C11—Mn2 | 62.0 (2) |
C16—C12—Fe2 | 69.1 (2) | C1—C11—Mn2 | 177.4 (3) |
O4ii—Mn2—O5—C33 | 172.6 (5) | C14—Fe2—C17—C18 | −45.4 (8) |
O3—Mn2—O5—C33 | 56.0 (5) | C13—Fe2—C17—C18 | −80.7 (4) |
O1—Mn2—O5—C33 | −86.4 (5) | C19—Fe2—C17—C18 | 38.5 (3) |
O2—Mn2—O5—C33 | −52.3 (6) | C21—C17—C18—C19 | 0.0 (7) |
C11—Mn2—O5—C33 | −75.9 (6) | Fe2—C17—C18—C19 | −59.9 (4) |
O6i—Mn1—O6—C33 | 49 (100) | C21—C17—C18—Fe2 | 59.9 (4) |
O1W—Mn1—O6—C33 | 4.3 (3) | C16—Fe2—C18—C17 | 36.1 (8) |
O1Wi—Mn1—O6—C33 | −175.7 (3) | C15—Fe2—C18—C17 | −158.3 (6) |
N1—Mn1—O6—C33 | −88.4 (3) | C20—Fe2—C18—C17 | −81.0 (4) |
N1i—Mn1—O6—C33 | 91.6 (3) | C21—Fe2—C18—C17 | −37.3 (3) |
C31—Fe3—C23—C24 | −170.4 (4) | C12—Fe2—C18—C17 | 76.6 (4) |
C30—Fe3—C23—C24 | 41.8 (7) | C14—Fe2—C18—C17 | 163.5 (3) |
C29—Fe3—C23—C24 | 74.0 (3) | C13—Fe2—C18—C17 | 120.5 (3) |
C28—Fe3—C23—C24 | 115.1 (3) | C19—Fe2—C18—C17 | −117.7 (5) |
C32—Fe3—C23—C24 | 157.1 (3) | C16—Fe2—C18—C19 | 153.8 (6) |
C25—Fe3—C23—C24 | −38.1 (3) | C15—Fe2—C18—C19 | −40.6 (8) |
C26—Fe3—C23—C24 | −81.5 (3) | C17—Fe2—C18—C19 | 117.7 (5) |
C27—Fe3—C23—C24 | −118.8 (3) | C20—Fe2—C18—C19 | 36.7 (3) |
C24—Fe3—C23—C27 | 118.8 (3) | C21—Fe2—C18—C19 | 80.4 (4) |
C31—Fe3—C23—C27 | −51.5 (5) | C12—Fe2—C18—C19 | −165.6 (3) |
C30—Fe3—C23—C27 | 160.7 (5) | C14—Fe2—C18—C19 | −78.8 (4) |
C29—Fe3—C23—C27 | −167.2 (2) | C13—Fe2—C18—C19 | −121.8 (3) |
C28—Fe3—C23—C27 | −126.1 (2) | C17—C18—C19—C20 | 0.7 (7) |
C32—Fe3—C23—C27 | −84.0 (3) | Fe2—C18—C19—C20 | −58.8 (5) |
C25—Fe3—C23—C27 | 80.7 (3) | C17—C18—C19—Fe2 | 59.5 (4) |
C26—Fe3—C23—C27 | 37.4 (2) | C16—Fe2—C19—C20 | −37.7 (8) |
C24—Fe3—C23—C33 | −120.6 (4) | C15—Fe2—C19—C20 | −76.0 (5) |
C31—Fe3—C23—C33 | 69.0 (6) | C17—Fe2—C19—C20 | 81.7 (4) |
C30—Fe3—C23—C33 | −78.8 (6) | C21—Fe2—C19—C20 | 38.1 (4) |
C29—Fe3—C23—C33 | −46.7 (4) | C12—Fe2—C19—C20 | 161.3 (6) |
C28—Fe3—C23—C33 | −5.6 (4) | C14—Fe2—C19—C20 | −118.4 (4) |
C32—Fe3—C23—C33 | 36.5 (4) | C13—Fe2—C19—C20 | −160.2 (4) |
C25—Fe3—C23—C33 | −158.8 (4) | C18—Fe2—C19—C20 | 119.9 (6) |
C26—Fe3—C23—C33 | 157.9 (4) | C16—Fe2—C19—C18 | −157.6 (5) |
C27—Fe3—C23—C33 | 120.5 (4) | C15—Fe2—C19—C18 | 164.1 (4) |
C27—C23—C24—C25 | 0.6 (4) | C17—Fe2—C19—C18 | −38.2 (4) |
C33—C23—C24—C25 | 178.1 (3) | C20—Fe2—C19—C18 | −119.9 (6) |
Fe3—C23—C24—C25 | 60.3 (3) | C21—Fe2—C19—C18 | −81.9 (4) |
C27—C23—C24—Fe3 | −59.6 (3) | C12—Fe2—C19—C18 | 41.3 (9) |
C33—C23—C24—Fe3 | 117.8 (4) | C14—Fe2—C19—C18 | 121.6 (4) |
C31—Fe3—C24—C25 | 48.7 (7) | C13—Fe2—C19—C18 | 79.8 (4) |
C23—Fe3—C24—C25 | −118.4 (4) | C18—C19—C20—C21 | −1.2 (8) |
C30—Fe3—C24—C25 | 76.1 (3) | Fe2—C19—C20—C21 | −60.3 (4) |
C29—Fe3—C24—C25 | 116.7 (3) | C18—C19—C20—Fe2 | 59.1 (5) |
C28—Fe3—C24—C25 | 158.3 (3) | C16—Fe2—C20—C19 | 163.5 (4) |
C32—Fe3—C24—C25 | −171.3 (4) | C15—Fe2—C20—C19 | 121.3 (4) |
C26—Fe3—C24—C25 | −36.8 (2) | C17—Fe2—C20—C19 | −80.9 (4) |
C27—Fe3—C24—C25 | −80.4 (3) | C21—Fe2—C20—C19 | −118.6 (6) |
C31—Fe3—C24—C23 | 167.1 (6) | C12—Fe2—C20—C19 | −165.6 (5) |
C30—Fe3—C24—C23 | −165.5 (3) | C14—Fe2—C20—C19 | 80.9 (5) |
C29—Fe3—C24—C23 | −124.9 (3) | C13—Fe2—C20—C19 | 52.9 (9) |
C28—Fe3—C24—C23 | −83.2 (3) | C18—Fe2—C20—C19 | −37.4 (4) |
C32—Fe3—C24—C23 | −52.9 (5) | C16—Fe2—C20—C21 | −77.9 (4) |
C25—Fe3—C24—C23 | 118.4 (4) | C15—Fe2—C20—C21 | −120.1 (4) |
C26—Fe3—C24—C23 | 81.7 (3) | C17—Fe2—C20—C21 | 37.6 (4) |
C27—Fe3—C24—C23 | 38.1 (2) | C12—Fe2—C20—C21 | −47.0 (8) |
C23—C24—C25—C26 | −1.1 (5) | C14—Fe2—C20—C21 | −160.5 (4) |
Fe3—C24—C25—C26 | 58.8 (3) | C13—Fe2—C20—C21 | 171.4 (6) |
C23—C24—C25—Fe3 | −59.9 (3) | C19—Fe2—C20—C21 | 118.6 (6) |
C24—Fe3—C25—C26 | −120.4 (4) | C18—Fe2—C20—C21 | 81.2 (4) |
C31—Fe3—C25—C26 | 76.2 (3) | C18—C17—C21—C20 | −0.8 (7) |
C23—Fe3—C25—C26 | −81.8 (3) | Fe2—C17—C21—C20 | 59.7 (4) |
C30—Fe3—C25—C26 | 116.8 (3) | C18—C17—C21—Fe2 | −60.4 (4) |
C29—Fe3—C25—C26 | 159.0 (3) | C19—C20—C21—C17 | 1.2 (7) |
C28—Fe3—C25—C26 | −168.6 (4) | Fe2—C20—C21—C17 | −59.7 (4) |
C32—Fe3—C25—C26 | 47.0 (7) | C19—C20—C21—Fe2 | 60.9 (5) |
C27—Fe3—C25—C26 | −37.5 (2) | C16—Fe2—C21—C17 | −122.5 (3) |
C31—Fe3—C25—C24 | −163.4 (3) | C15—Fe2—C21—C17 | −163.7 (3) |
C23—Fe3—C25—C24 | 38.6 (2) | C20—Fe2—C21—C17 | 118.8 (5) |
C30—Fe3—C25—C24 | −122.7 (3) | C12—Fe2—C21—C17 | −81.1 (4) |
C29—Fe3—C25—C24 | −80.6 (3) | C14—Fe2—C21—C17 | 166.9 (5) |
C28—Fe3—C25—C24 | −48.2 (5) | C13—Fe2—C21—C17 | −52.9 (8) |
C32—Fe3—C25—C24 | 167.4 (5) | C19—Fe2—C21—C17 | 81.3 (4) |
C26—Fe3—C25—C24 | 120.4 (4) | C18—Fe2—C21—C17 | 37.3 (3) |
C27—Fe3—C25—C24 | 82.9 (3) | C16—Fe2—C21—C20 | 118.7 (4) |
C24—C25—C26—C27 | 1.1 (5) | C15—Fe2—C21—C20 | 77.5 (4) |
Fe3—C25—C26—C27 | 59.2 (3) | C17—Fe2—C21—C20 | −118.8 (5) |
C24—C25—C26—Fe3 | −58.1 (3) | C12—Fe2—C21—C20 | 160.1 (3) |
C24—Fe3—C26—C25 | 37.3 (2) | C14—Fe2—C21—C20 | 48.1 (8) |
C31—Fe3—C26—C25 | −123.8 (3) | C13—Fe2—C21—C20 | −171.7 (6) |
C23—Fe3—C26—C25 | 81.8 (3) | C19—Fe2—C21—C20 | −37.5 (4) |
C30—Fe3—C26—C25 | −80.7 (3) | C18—Fe2—C21—C20 | −81.5 (4) |
C29—Fe3—C26—C25 | −46.1 (5) | Mn2ii—O4—C22—O3 | −72.9 (6) |
C28—Fe3—C26—C25 | 162.0 (6) | Mn2ii—O4—C22—C12 | 107.9 (5) |
C32—Fe3—C26—C25 | −164.6 (3) | Mn2—O3—C22—O4 | −15.9 (5) |
C27—Fe3—C26—C25 | 119.7 (4) | Mn2—O3—C22—C12 | 163.3 (3) |
C24—Fe3—C26—C27 | −82.5 (3) | C13—C12—C22—O4 | 7.1 (6) |
C31—Fe3—C26—C27 | 116.5 (3) | C16—C12—C22—O4 | −175.6 (4) |
C23—Fe3—C26—C27 | −37.9 (2) | Fe2—C12—C22—O4 | 96.0 (4) |
C30—Fe3—C26—C27 | 159.6 (3) | C13—C12—C22—O3 | −172.1 (4) |
C29—Fe3—C26—C27 | −165.8 (4) | C16—C12—C22—O3 | 5.2 (7) |
C28—Fe3—C26—C27 | 42.3 (8) | Fe2—C12—C22—O3 | −83.2 (4) |
C32—Fe3—C26—C27 | 75.7 (3) | O6—Mn1—N1—C38 | −130.6 (3) |
C25—Fe3—C26—C27 | −119.7 (4) | O6i—Mn1—N1—C38 | 49.4 (3) |
C25—C26—C27—C23 | −0.7 (4) | O1W—Mn1—N1—C38 | 133.3 (4) |
Fe3—C26—C27—C23 | 58.5 (3) | O1Wi—Mn1—N1—C38 | −46.7 (4) |
C25—C26—C27—Fe3 | −59.1 (3) | N1i—Mn1—N1—C38 | 137 (100) |
C24—C23—C27—C26 | 0.0 (4) | O6—Mn1—N1—C34 | 33.2 (4) |
C33—C23—C27—C26 | −177.5 (3) | O6i—Mn1—N1—C34 | −146.8 (4) |
Fe3—C23—C27—C26 | −59.0 (3) | O1W—Mn1—N1—C34 | −62.9 (4) |
C24—C23—C27—Fe3 | 59.0 (3) | O1Wi—Mn1—N1—C34 | 117.1 (4) |
C33—C23—C27—Fe3 | −118.5 (4) | N1i—Mn1—N1—C34 | −60 (100) |
C24—Fe3—C27—C26 | 81.2 (3) | C38—N1—C34—C35 | 1.1 (7) |
C31—Fe3—C27—C26 | −82.6 (3) | Mn1—N1—C34—C35 | −163.0 (4) |
C23—Fe3—C27—C26 | 119.5 (3) | N1—C34—C35—C36 | 0.0 (8) |
C30—Fe3—C27—C26 | −46.2 (5) | C34—C35—C36—C37 | −0.7 (7) |
C29—Fe3—C27—C26 | 158.5 (6) | C34—C35—C36—C36iii | 177.2 (5) |
C28—Fe3—C27—C26 | −166.6 (3) | C35—C36—C37—C38 | 0.2 (7) |
C32—Fe3—C27—C26 | −125.0 (3) | C36iii—C36—C37—C38 | −177.7 (5) |
C25—Fe3—C27—C26 | 37.2 (2) | C34—N1—C38—C37 | −1.6 (7) |
C24—Fe3—C27—C23 | −38.3 (2) | Mn1—N1—C38—C37 | 163.5 (4) |
C31—Fe3—C27—C23 | 158.0 (2) | C36—C37—C38—N1 | 1.0 (8) |
C30—Fe3—C27—C23 | −165.7 (4) | O4ii—Mn2—O1—C11 | −107.5 (2) |
C29—Fe3—C27—C23 | 39.0 (7) | O5—Mn2—O1—C11 | 163.0 (2) |
C28—Fe3—C27—C23 | 73.9 (3) | O3—Mn2—O1—C11 | 50.4 (3) |
C32—Fe3—C27—C23 | 115.5 (2) | O2—Mn2—O1—C11 | −0.2 (2) |
C25—Fe3—C27—C23 | −82.3 (2) | O4ii—Mn2—O2—C11 | 91.0 (3) |
C26—Fe3—C27—C23 | −119.5 (3) | O5—Mn2—O2—C11 | −40.1 (4) |
C24—Fe3—C28—C29 | −80.1 (3) | O3—Mn2—O2—C11 | −149.3 (3) |
C31—Fe3—C28—C29 | 81.6 (3) | O1—Mn2—O2—C11 | 0.2 (2) |
C23—Fe3—C28—C29 | −123.7 (3) | C6—Fe1—C1—C2 | 117.7 (3) |
C30—Fe3—C28—C29 | 37.6 (3) | C7—Fe1—C1—C2 | 76.9 (4) |
C32—Fe3—C28—C29 | 118.9 (4) | C8—Fe1—C1—C2 | 51.6 (8) |
C25—Fe3—C28—C29 | −46.0 (5) | C10—Fe1—C1—C2 | 158.8 (3) |
C26—Fe3—C28—C29 | 161.7 (6) | C3—Fe1—C1—C2 | −37.7 (3) |
C27—Fe3—C28—C29 | −165.2 (3) | C4—Fe1—C1—C2 | −81.0 (3) |
C24—Fe3—C28—C32 | 161.0 (3) | C5—Fe1—C1—C2 | −118.0 (4) |
C31—Fe3—C28—C32 | −37.3 (3) | C9—Fe1—C1—C2 | −171.8 (5) |
C23—Fe3—C28—C32 | 117.4 (3) | C6—Fe1—C1—C5 | −124.3 (3) |
C30—Fe3—C28—C32 | −81.3 (3) | C7—Fe1—C1—C5 | −165.1 (3) |
C29—Fe3—C28—C32 | −118.9 (4) | C8—Fe1—C1—C5 | 169.6 (7) |
C25—Fe3—C28—C32 | −164.9 (4) | C2—Fe1—C1—C5 | 118.0 (4) |
C26—Fe3—C28—C32 | 42.8 (8) | C10—Fe1—C1—C5 | −83.2 (3) |
C27—Fe3—C28—C32 | 75.9 (3) | C3—Fe1—C1—C5 | 80.3 (3) |
C32—C28—C29—C30 | 0.5 (5) | C4—Fe1—C1—C5 | 37.0 (3) |
Fe3—C28—C29—C30 | −59.4 (3) | C9—Fe1—C1—C5 | −53.8 (6) |
C32—C28—C29—Fe3 | 59.9 (3) | C6—Fe1—C1—C11 | −3.4 (4) |
C24—Fe3—C29—C28 | 116.9 (3) | C7—Fe1—C1—C11 | −44.2 (4) |
C31—Fe3—C29—C28 | −81.1 (3) | C8—Fe1—C1—C11 | −69.6 (8) |
C23—Fe3—C29—C28 | 75.4 (3) | C2—Fe1—C1—C11 | −121.1 (4) |
C30—Fe3—C29—C28 | −119.4 (4) | C10—Fe1—C1—C11 | 37.7 (4) |
C32—Fe3—C29—C28 | −37.7 (3) | C3—Fe1—C1—C11 | −158.8 (4) |
C25—Fe3—C29—C28 | 159.1 (3) | C4—Fe1—C1—C11 | 157.9 (4) |
C26—Fe3—C29—C28 | −168.4 (4) | C5—Fe1—C1—C11 | 120.9 (4) |
C27—Fe3—C29—C28 | 45.0 (7) | C9—Fe1—C1—C11 | 67.1 (6) |
C24—Fe3—C29—C30 | −123.8 (3) | C5—C1—C2—C3 | −0.8 (5) |
C31—Fe3—C29—C30 | 38.3 (3) | C11—C1—C2—C3 | 172.9 (4) |
C23—Fe3—C29—C30 | −165.2 (3) | Fe1—C1—C2—C3 | 59.7 (4) |
C28—Fe3—C29—C30 | 119.4 (4) | C5—C1—C2—Fe1 | −60.5 (3) |
C32—Fe3—C29—C30 | 81.6 (3) | C11—C1—C2—Fe1 | 113.2 (4) |
C25—Fe3—C29—C30 | −81.5 (3) | C6—Fe1—C2—C3 | 161.2 (4) |
C26—Fe3—C29—C30 | −49.1 (6) | C7—Fe1—C2—C3 | 118.4 (4) |
C27—Fe3—C29—C30 | 164.4 (5) | C1—Fe1—C2—C3 | −118.8 (4) |
C28—C29—C30—C31 | −0.4 (5) | C8—Fe1—C2—C3 | 77.6 (4) |
Fe3—C29—C30—C31 | −59.8 (3) | C10—Fe1—C2—C3 | −166.7 (5) |
C28—C29—C30—Fe3 | 59.5 (3) | C4—Fe1—C2—C3 | −37.0 (3) |
C24—Fe3—C30—C29 | 74.3 (3) | C5—Fe1—C2—C3 | −80.4 (3) |
C31—Fe3—C30—C29 | −118.2 (4) | C9—Fe1—C2—C3 | 47.8 (9) |
C23—Fe3—C30—C29 | 42.2 (7) | C6—Fe1—C2—C1 | −80.0 (3) |
C28—Fe3—C30—C29 | −37.5 (3) | C7—Fe1—C2—C1 | −122.8 (4) |
C32—Fe3—C30—C29 | −81.1 (3) | C8—Fe1—C2—C1 | −163.6 (3) |
C25—Fe3—C30—C29 | 116.0 (3) | C10—Fe1—C2—C1 | −47.9 (6) |
C26—Fe3—C30—C29 | 157.8 (3) | C3—Fe1—C2—C1 | 118.8 (4) |
C27—Fe3—C30—C29 | −169.3 (4) | C4—Fe1—C2—C1 | 81.9 (3) |
C24—Fe3—C30—C31 | −167.4 (3) | C5—Fe1—C2—C1 | 38.5 (3) |
C23—Fe3—C30—C31 | 160.4 (5) | C9—Fe1—C2—C1 | 166.6 (8) |
C29—Fe3—C30—C31 | 118.2 (4) | C1—C2—C3—C4 | 0.1 (6) |
C28—Fe3—C30—C31 | 80.8 (3) | Fe1—C2—C3—C4 | 59.3 (4) |
C32—Fe3—C30—C31 | 37.1 (3) | C1—C2—C3—Fe1 | −59.2 (3) |
C25—Fe3—C30—C31 | −125.8 (3) | C6—Fe1—C3—C4 | −163.6 (5) |
C26—Fe3—C30—C31 | −84.0 (3) | C7—Fe1—C3—C4 | 159.7 (4) |
C27—Fe3—C30—C31 | −51.1 (5) | C1—Fe1—C3—C4 | −81.8 (3) |
C29—C30—C31—C32 | 0.1 (5) | C8—Fe1—C3—C4 | 116.0 (4) |
Fe3—C30—C31—C32 | −59.9 (3) | C2—Fe1—C3—C4 | −120.0 (5) |
C29—C30—C31—Fe3 | 60.0 (3) | C10—Fe1—C3—C4 | 40.5 (9) |
C24—Fe3—C31—C32 | 155.3 (6) | C5—Fe1—C3—C4 | −37.5 (3) |
C23—Fe3—C31—C32 | −45.8 (6) | C9—Fe1—C3—C4 | 74.7 (4) |
C30—Fe3—C31—C32 | 119.5 (4) | C6—Fe1—C3—C2 | −43.6 (7) |
C29—Fe3—C31—C32 | 81.3 (3) | C7—Fe1—C3—C2 | −80.3 (4) |
C28—Fe3—C31—C32 | 37.6 (3) | C1—Fe1—C3—C2 | 38.2 (3) |
C25—Fe3—C31—C32 | −167.3 (3) | C8—Fe1—C3—C2 | −123.9 (4) |
C26—Fe3—C31—C32 | −125.8 (3) | C10—Fe1—C3—C2 | 160.5 (7) |
C27—Fe3—C31—C32 | −82.8 (3) | C4—Fe1—C3—C2 | 120.0 (5) |
C24—Fe3—C31—C30 | 35.9 (8) | C5—Fe1—C3—C2 | 82.6 (3) |
C23—Fe3—C31—C30 | −165.2 (4) | C9—Fe1—C3—C2 | −165.3 (3) |
C29—Fe3—C31—C30 | −38.1 (3) | C2—C3—C4—C5 | 0.6 (6) |
C28—Fe3—C31—C30 | −81.9 (3) | Fe1—C3—C4—C5 | 59.6 (4) |
C32—Fe3—C31—C30 | −119.5 (4) | C2—C3—C4—Fe1 | −59.0 (4) |
C25—Fe3—C31—C30 | 73.2 (4) | C6—Fe1—C4—C3 | 158.8 (6) |
C26—Fe3—C31—C30 | 114.7 (3) | C7—Fe1—C4—C3 | −47.6 (8) |
C27—Fe3—C31—C30 | 157.7 (3) | C1—Fe1—C4—C3 | 81.6 (3) |
C30—C31—C32—C28 | 0.3 (5) | C8—Fe1—C4—C3 | −83.9 (4) |
Fe3—C31—C32—C28 | −59.3 (3) | C2—Fe1—C4—C3 | 37.3 (3) |
C30—C31—C32—Fe3 | 59.5 (3) | C10—Fe1—C4—C3 | −166.4 (3) |
C29—C28—C32—C31 | −0.5 (5) | C5—Fe1—C4—C3 | 119.3 (5) |
Fe3—C28—C32—C31 | 59.2 (3) | C9—Fe1—C4—C3 | −126.1 (4) |
C29—C28—C32—Fe3 | −59.7 (3) | C6—Fe1—C4—C5 | 39.5 (8) |
C24—Fe3—C32—C31 | −162.1 (4) | C7—Fe1—C4—C5 | −166.9 (6) |
C23—Fe3—C32—C31 | 160.0 (3) | C1—Fe1—C4—C5 | −37.7 (3) |
C30—Fe3—C32—C31 | −37.7 (3) | C8—Fe1—C4—C5 | 156.7 (4) |
C29—Fe3—C32—C31 | −81.6 (3) | C2—Fe1—C4—C5 | −82.1 (3) |
C28—Fe3—C32—C31 | −119.3 (4) | C10—Fe1—C4—C5 | 74.2 (4) |
C25—Fe3—C32—C31 | 37.9 (7) | C3—Fe1—C4—C5 | −119.3 (5) |
C26—Fe3—C32—C31 | 74.2 (3) | C9—Fe1—C4—C5 | 114.6 (4) |
C27—Fe3—C32—C31 | 116.1 (3) | C3—C4—C5—C1 | −1.1 (6) |
C24—Fe3—C32—C28 | −42.7 (5) | Fe1—C4—C5—C1 | 58.4 (3) |
C31—Fe3—C32—C28 | 119.3 (4) | C3—C4—C5—Fe1 | −59.5 (4) |
C23—Fe3—C32—C28 | −80.7 (3) | C2—C1—C5—C4 | 1.2 (5) |
C30—Fe3—C32—C28 | 81.6 (3) | C11—C1—C5—C4 | −172.6 (4) |
C29—Fe3—C32—C28 | 37.8 (3) | Fe1—C1—C5—C4 | −59.0 (4) |
C25—Fe3—C32—C28 | 157.2 (5) | C2—C1—C5—Fe1 | 60.1 (3) |
C26—Fe3—C32—C28 | −166.5 (3) | C11—C1—C5—Fe1 | −113.6 (4) |
C27—Fe3—C32—C28 | −124.6 (3) | C6—Fe1—C5—C4 | −165.9 (3) |
Mn1—O6—C33—O5 | −9.3 (6) | C7—Fe1—C5—C4 | 163.0 (7) |
Mn1—O6—C33—C23 | 169.7 (2) | C1—Fe1—C5—C4 | 119.8 (4) |
Mn2—O5—C33—O6 | −136.9 (4) | C8—Fe1—C5—C4 | −53.1 (7) |
Mn2—O5—C33—C23 | 44.1 (7) | C2—Fe1—C5—C4 | 81.2 (3) |
C24—C23—C33—O6 | 11.1 (6) | C10—Fe1—C5—C4 | −125.1 (4) |
C27—C23—C33—O6 | −171.8 (3) | C3—Fe1—C5—C4 | 37.4 (3) |
Fe3—C23—C33—O6 | 99.2 (4) | C9—Fe1—C5—C4 | −84.5 (4) |
C24—C23—C33—O5 | −169.8 (3) | C6—Fe1—C5—C1 | 74.3 (3) |
C27—C23—C33—O5 | 7.3 (6) | C7—Fe1—C5—C1 | 43.2 (8) |
Fe3—C23—C33—O5 | −81.8 (4) | C8—Fe1—C5—C1 | −172.9 (5) |
O4ii—Mn2—O3—C22 | 57.6 (3) | C2—Fe1—C5—C1 | −38.6 (3) |
O5—Mn2—O3—C22 | 148.0 (3) | C10—Fe1—C5—C1 | 115.1 (3) |
O1—Mn2—O3—C22 | −98.1 (3) | C3—Fe1—C5—C1 | −82.4 (3) |
O2—Mn2—O3—C22 | −56.8 (3) | C4—Fe1—C5—C1 | −119.8 (4) |
C11—Mn2—O3—C22 | −73.1 (3) | C9—Fe1—C5—C1 | 155.7 (3) |
C16—Fe2—C12—C13 | −118.3 (4) | C7—Fe1—C6—C10 | −118.2 (5) |
C15—Fe2—C12—C13 | −80.0 (3) | C1—Fe1—C6—C10 | 117.0 (4) |
C17—Fe2—C12—C13 | 123.1 (3) | C8—Fe1—C6—C10 | −79.5 (4) |
C20—Fe2—C12—C13 | −161.0 (6) | C2—Fe1—C6—C10 | 159.5 (3) |
C21—Fe2—C12—C13 | 165.2 (3) | C3—Fe1—C6—C10 | −169.3 (5) |
C14—Fe2—C12—C13 | −36.8 (3) | C4—Fe1—C6—C10 | 46.0 (8) |
C19—Fe2—C12—C13 | 50.2 (8) | C5—Fe1—C6—C10 | 75.9 (4) |
C18—Fe2—C12—C13 | 81.7 (4) | C9—Fe1—C6—C10 | −36.2 (4) |
C15—Fe2—C12—C16 | 38.4 (3) | C1—Fe1—C6—C7 | −124.7 (4) |
C17—Fe2—C12—C16 | −118.6 (3) | C8—Fe1—C6—C7 | 38.8 (4) |
C20—Fe2—C12—C16 | −42.7 (7) | C2—Fe1—C6—C7 | −82.3 (4) |
C21—Fe2—C12—C16 | −76.5 (4) | C10—Fe1—C6—C7 | 118.2 (5) |
C14—Fe2—C12—C16 | 81.5 (3) | C3—Fe1—C6—C7 | −51.0 (7) |
C13—Fe2—C12—C16 | 118.3 (4) | C4—Fe1—C6—C7 | 164.2 (7) |
C19—Fe2—C12—C16 | 168.5 (7) | C5—Fe1—C6—C7 | −165.9 (4) |
C18—Fe2—C12—C16 | −159.9 (3) | C9—Fe1—C6—C7 | 82.0 (4) |
C16—Fe2—C12—C22 | 121.2 (4) | C10—C6—C7—C8 | 0.2 (6) |
C15—Fe2—C12—C22 | 159.6 (4) | Fe1—C6—C7—C8 | −60.9 (4) |
C17—Fe2—C12—C22 | 2.6 (4) | C10—C6—C7—Fe1 | 61.1 (4) |
C20—Fe2—C12—C22 | 78.5 (7) | C6—Fe1—C7—C8 | 117.1 (5) |
C21—Fe2—C12—C22 | 44.7 (4) | C1—Fe1—C7—C8 | −169.1 (4) |
C14—Fe2—C12—C22 | −157.3 (4) | C2—Fe1—C7—C8 | −126.8 (4) |
C13—Fe2—C12—C22 | −120.5 (4) | C10—Fe1—C7—C8 | 79.4 (4) |
C19—Fe2—C12—C22 | −70.3 (8) | C3—Fe1—C7—C8 | −84.6 (4) |
C18—Fe2—C12—C22 | −38.7 (4) | C4—Fe1—C7—C8 | −50.5 (8) |
C16—C12—C13—C14 | −0.4 (6) | C5—Fe1—C7—C8 | 157.7 (6) |
C22—C12—C13—C14 | 177.3 (4) | C9—Fe1—C7—C8 | 37.1 (4) |
Fe2—C12—C13—C14 | 58.9 (4) | C1—Fe1—C7—C6 | 73.8 (4) |
C16—C12—C13—Fe2 | −59.3 (3) | C8—Fe1—C7—C6 | −117.1 (5) |
C22—C12—C13—Fe2 | 118.4 (4) | C2—Fe1—C7—C6 | 116.1 (3) |
C16—Fe2—C13—C14 | −81.7 (3) | C10—Fe1—C7—C6 | −37.7 (3) |
C15—Fe2—C13—C14 | −37.5 (3) | C3—Fe1—C7—C6 | 158.3 (3) |
C17—Fe2—C13—C14 | 162.9 (3) | C4—Fe1—C7—C6 | −167.6 (5) |
C20—Fe2—C13—C14 | 37.8 (8) | C5—Fe1—C7—C6 | 40.7 (9) |
C21—Fe2—C13—C14 | −158.0 (6) | C9—Fe1—C7—C6 | −80.0 (4) |
C12—Fe2—C13—C14 | −120.1 (4) | C6—C7—C8—C9 | 0.0 (7) |
C19—Fe2—C13—C14 | 76.9 (4) | Fe1—C7—C8—C9 | −60.4 (4) |
C18—Fe2—C13—C14 | 120.0 (4) | C6—C7—C8—Fe1 | 60.4 (4) |
C16—Fe2—C13—C12 | 38.4 (2) | C6—Fe1—C8—C9 | 80.2 (4) |
C15—Fe2—C13—C12 | 82.6 (3) | C7—Fe1—C8—C9 | 119.2 (6) |
C17—Fe2—C13—C12 | −76.9 (3) | C1—Fe1—C8—C9 | 151.9 (7) |
C20—Fe2—C13—C12 | 157.9 (6) | C2—Fe1—C8—C9 | −167.9 (3) |
C21—Fe2—C13—C12 | −37.9 (8) | C10—Fe1—C8—C9 | 36.7 (4) |
C14—Fe2—C13—C12 | 120.1 (4) | C3—Fe1—C8—C9 | −125.3 (4) |
C19—Fe2—C13—C12 | −163.0 (3) | C4—Fe1—C8—C9 | −82.1 (4) |
C18—Fe2—C13—C12 | −119.8 (3) | C5—Fe1—C8—C9 | −44.6 (7) |
C12—C13—C14—C15 | 0.8 (6) | C6—Fe1—C8—C7 | −39.0 (4) |
Fe2—C13—C14—C15 | 59.5 (4) | C1—Fe1—C8—C7 | 32.7 (10) |
C12—C13—C14—Fe2 | −58.7 (3) | C2—Fe1—C8—C7 | 73.0 (4) |
C16—Fe2—C14—C15 | −37.3 (3) | C10—Fe1—C8—C7 | −82.4 (4) |
C17—Fe2—C14—C15 | −166.0 (6) | C3—Fe1—C8—C7 | 115.5 (4) |
C20—Fe2—C14—C15 | 75.5 (4) | C4—Fe1—C8—C7 | 158.7 (4) |
C21—Fe2—C14—C15 | 40.5 (7) | C5—Fe1—C8—C7 | −163.8 (5) |
C12—Fe2—C14—C15 | −81.5 (3) | C9—Fe1—C8—C7 | −119.2 (6) |
C13—Fe2—C14—C15 | −119.0 (4) | C7—C8—C9—C10 | −0.2 (7) |
C19—Fe2—C14—C15 | 117.5 (4) | Fe1—C8—C9—C10 | −59.5 (4) |
C18—Fe2—C14—C15 | 159.9 (3) | C7—C8—C9—Fe1 | 59.3 (4) |
C16—Fe2—C14—C13 | 81.7 (3) | C6—Fe1—C9—C10 | 37.1 (4) |
C15—Fe2—C14—C13 | 119.0 (4) | C7—Fe1—C9—C10 | 81.5 (4) |
C17—Fe2—C14—C13 | −47.0 (8) | C1—Fe1—C9—C10 | −42.7 (7) |
C20—Fe2—C14—C13 | −165.5 (3) | C8—Fe1—C9—C10 | 119.4 (6) |
C21—Fe2—C14—C13 | 159.5 (5) | C2—Fe1—C9—C10 | 157.6 (7) |
C12—Fe2—C14—C13 | 37.4 (3) | C3—Fe1—C9—C10 | −164.9 (4) |
C19—Fe2—C14—C13 | −123.6 (3) | C4—Fe1—C9—C10 | −123.6 (4) |
C18—Fe2—C14—C13 | −81.1 (4) | C5—Fe1—C9—C10 | −80.6 (4) |
C13—C14—C15—C16 | −1.0 (7) | C6—Fe1—C9—C8 | −82.3 (4) |
Fe2—C14—C15—C16 | 58.9 (4) | C7—Fe1—C9—C8 | −37.9 (4) |
C13—C14—C15—Fe2 | −59.8 (4) | C1—Fe1—C9—C8 | −162.0 (4) |
C16—Fe2—C15—C14 | 120.5 (5) | C2—Fe1—C9—C8 | 38.2 (10) |
C17—Fe2—C15—C14 | 167.7 (5) | C10—Fe1—C9—C8 | −119.4 (6) |
C20—Fe2—C15—C14 | −122.1 (3) | C3—Fe1—C9—C8 | 75.8 (5) |
C21—Fe2—C15—C14 | −163.3 (3) | C4—Fe1—C9—C8 | 117.1 (4) |
C12—Fe2—C15—C14 | 81.9 (3) | C5—Fe1—C9—C8 | 160.1 (4) |
C13—Fe2—C15—C14 | 37.7 (3) | C8—C9—C10—C6 | 0.3 (7) |
C19—Fe2—C15—C14 | −81.9 (4) | Fe1—C9—C10—C6 | −58.8 (4) |
C18—Fe2—C15—C14 | −52.0 (8) | C8—C9—C10—Fe1 | 59.1 (4) |
C17—Fe2—C15—C16 | 47.2 (7) | C7—C6—C10—C9 | −0.3 (7) |
C20—Fe2—C15—C16 | 117.4 (3) | Fe1—C6—C10—C9 | 60.0 (4) |
C21—Fe2—C15—C16 | 76.2 (4) | C7—C6—C10—Fe1 | −60.3 (4) |
C12—Fe2—C15—C16 | −38.6 (3) | C6—Fe1—C10—C9 | −120.2 (6) |
C14—Fe2—C15—C16 | −120.5 (5) | C7—Fe1—C10—C9 | −81.7 (4) |
C13—Fe2—C15—C16 | −82.8 (3) | C1—Fe1—C10—C9 | 160.0 (4) |
C19—Fe2—C15—C16 | 157.6 (3) | C8—Fe1—C10—C9 | −37.4 (4) |
C18—Fe2—C15—C16 | −172.4 (6) | C2—Fe1—C10—C9 | −165.9 (5) |
C14—C15—C16—C12 | 0.7 (7) | C3—Fe1—C10—C9 | 44.9 (10) |
Fe2—C15—C16—C12 | 60.1 (3) | C4—Fe1—C10—C9 | 76.1 (5) |
C14—C15—C16—Fe2 | −59.4 (4) | C5—Fe1—C10—C9 | 116.8 (4) |
C13—C12—C16—C15 | −0.2 (6) | C7—Fe1—C10—C6 | 38.5 (4) |
C22—C12—C16—C15 | −177.9 (4) | C1—Fe1—C10—C6 | −79.8 (4) |
Fe2—C12—C16—C15 | −59.9 (4) | C8—Fe1—C10—C6 | 82.8 (4) |
C13—C12—C16—Fe2 | 59.7 (3) | C2—Fe1—C10—C6 | −45.7 (7) |
C22—C12—C16—Fe2 | −117.9 (4) | C3—Fe1—C10—C6 | 165.1 (7) |
C17—Fe2—C16—C15 | −161.1 (4) | C4—Fe1—C10—C6 | −163.7 (4) |
C20—Fe2—C16—C15 | −80.0 (4) | C5—Fe1—C10—C6 | −123.0 (4) |
C21—Fe2—C16—C15 | −121.0 (4) | C9—Fe1—C10—C6 | 120.2 (6) |
C12—Fe2—C16—C15 | 118.0 (4) | Mn2—O1—C11—O2 | 0.3 (4) |
C14—Fe2—C16—C15 | 36.5 (3) | Mn2—O1—C11—C1 | −178.7 (3) |
C13—Fe2—C16—C15 | 79.8 (3) | Mn2—O2—C11—O1 | −0.3 (4) |
C19—Fe2—C16—C15 | −53.2 (7) | Mn2—O2—C11—C1 | 178.7 (4) |
C18—Fe2—C16—C15 | 172.2 (6) | C2—C1—C11—O1 | −1.9 (7) |
C15—Fe2—C16—C12 | −118.0 (4) | C5—C1—C11—O1 | 170.7 (4) |
C17—Fe2—C16—C12 | 80.9 (3) | Fe1—C1—C11—O1 | 84.2 (4) |
C20—Fe2—C16—C12 | 161.9 (3) | C2—C1—C11—O2 | 179.1 (4) |
C21—Fe2—C16—C12 | 120.9 (3) | C5—C1—C11—O2 | −8.3 (7) |
C14—Fe2—C16—C12 | −81.5 (3) | Fe1—C1—C11—O2 | −94.8 (4) |
C13—Fe2—C16—C12 | −38.2 (3) | C2—C1—C11—Mn2 | −27 (7) |
C19—Fe2—C16—C12 | −171.2 (5) | C5—C1—C11—Mn2 | 145 (7) |
C18—Fe2—C16—C12 | 54.2 (7) | Fe1—C1—C11—Mn2 | 59 (7) |
C16—Fe2—C17—C21 | 74.5 (4) | O4ii—Mn2—C11—O1 | 80.1 (3) |
C15—Fe2—C17—C21 | 39.8 (7) | O5—Mn2—C11—O1 | −21.5 (3) |
C20—Fe2—C17—C21 | −37.8 (3) | O3—Mn2—C11—O1 | −145.4 (2) |
C12—Fe2—C17—C21 | 117.6 (3) | O2—Mn2—C11—O1 | 179.7 (4) |
C14—Fe2—C17—C21 | −164.9 (6) | O4ii—Mn2—C11—O2 | −99.5 (3) |
C13—Fe2—C17—C21 | 159.8 (3) | O5—Mn2—C11—O2 | 158.8 (2) |
C19—Fe2—C17—C21 | −81.0 (3) | O3—Mn2—C11—O2 | 34.9 (3) |
C18—Fe2—C17—C21 | −119.5 (5) | O1—Mn2—C11—O2 | −179.7 (4) |
C16—Fe2—C17—C18 | −166.0 (3) | O4ii—Mn2—C11—C1 | 106 (7) |
C15—Fe2—C17—C18 | 159.3 (5) | O5—Mn2—C11—C1 | 5 (7) |
C20—Fe2—C17—C18 | 81.7 (4) | O3—Mn2—C11—C1 | −119 (7) |
C21—Fe2—C17—C18 | 119.5 (5) | O1—Mn2—C11—C1 | 26 (7) |
C12—Fe2—C17—C18 | −122.9 (3) | O2—Mn2—C11—C1 | −154 (7) |
Symmetry codes: (i) −x+2, −y+1, −z+2; (ii) −x+1, −y+1, −z+2; (iii) −x+2, −y+2, −z+2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···O2ii | 0.76 (3) | 2.14 (3) | 2.884 (5) | 164 (6) |
O1W—H1WB···O4ii | 0.76 (3) | 2.26 (4) | 2.878 (4) | 139 (6) |
Symmetry code: (ii) −x+1, −y+1, −z+2. |
Experimental details
Crystal data | |
Chemical formula | [Mn3Fe6(C5H5)6(C6H4O2)6(C10H8N2)(H2O)2] |
Mr | 1731.23 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 10.9891 (11), 11.4986 (11), 14.8928 (15) |
α, β, γ (°) | 82.308 (2), 83.418 (2), 66.000 (2) |
V (Å3) | 1699.9 (3) |
Z | 1 |
Radiation type | Mo Kα |
µ (mm−1) | 1.85 |
Crystal size (mm) | 0.40 × 0.30 × 0.21 |
Data collection | |
Diffractometer | Bruker SMART CCD 1K area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.525, 0.698 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 9365, 5972, 4258 |
Rint | 0.027 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.040, 0.102, 1.03 |
No. of reflections | 5972 |
No. of parameters | 465 |
No. of restraints | 6 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.71, −0.44 |
Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1998), SHELXTL.
Mn1—O6 | 2.167 (3) | Mn2—O5 | 2.073 (3) |
Mn1—O1W | 2.192 (3) | Mn2—O3 | 2.123 (3) |
Mn1—N1 | 2.252 (3) | Mn2—O1 | 2.174 (3) |
Mn2—O4i | 2.055 (3) | Mn2—O2 | 2.273 (3) |
O6—Mn1—O1W | 96.16 (12) | O5—Mn2—O3 | 96.43 (11) |
O6ii—Mn1—O1W | 83.84 (12) | O4i—Mn2—O1 | 101.24 (12) |
O6—Mn1—N1 | 88.43 (12) | O5—Mn2—O1 | 100.32 (11) |
O6ii—Mn1—N1 | 91.57 (12) | O3—Mn2—O1 | 139.01 (12) |
O1W—Mn1—N1 | 92.86 (13) | O4i—Mn2—O2 | 110.57 (12) |
O1Wii—Mn1—N1 | 87.14 (13) | O3—Mn2—O2 | 92.14 (11) |
O4i—Mn2—O5 | 87.53 (11) | O1—Mn2—O2 | 58.64 (10) |
O4i—Mn2—O3 | 116.69 (12) |
Symmetry codes: (i) −x+1, −y+1, −z+2; (ii) −x+2, −y+1, −z+2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···O2i | 0.76 (3) | 2.14 (3) | 2.884 (5) | 164 (6) |
O1W—H1WB···O4i | 0.76 (3) | 2.26 (4) | 2.878 (4) | 139 (6) |
Symmetry code: (i) −x+1, −y+1, −z+2. |
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The supramolecular assembly and crystal engineering of metal-organic coordination frameworks have recently attracted great interest, owing to their intriguing structural topologies and potential applications as functional materials (Batten & Robson, 1998; Eddaoudi et al., 2001). The construction of metal-organic coordination frameworks of mixed ligands with different metals continues to be an area of special interest in crystal engineering. The ferrocenecarboxylate (FcCOO−) ligand, like most carboxylate units, has been found to be versatile when generating complexes with various labile metal units. It can act not only as a bridging ligand, giving rise to one-dimensional polymers, but also as a simple ligand when combined with other bridging bipyridyl ligands (Hou et al., 2003; Li et al., 2003). As such, the coordination modes can be tailored by introducing different neutral ligands into the complexes. Recent examples have afforded a two-dimensional coordination polymer containing a mixture of carboxylate and bipyridyl (bipy) ligands, {[Mn(maleate)(µ-4,4'-bipy)]·0.5H2O}n (Zhan et al., 2000), and one with a mixture of phosphate and bipyridine ligands, {Mn[O2PH(C6H5)]2(µ-4,4'-bipy)}n (Liao et al., 2001). We report here the crystal structure of the title two-dimensional polymeric compound, [Mn3(C10H9FeCOO−)6(H2O)2(C10H8N2)]n, (I), containing ferrocenecarboxylate and 4,4'-bipy ligands.
The structural unit of (I) is shown in Fig. 1. There are two types of MnII center. Atom Mn1 is situated on an inversion center with six-coordinated geometry, in which two O atoms from two µ2-FcCOO− units and two coordinated water molecules complete the equatorial plane, and two N atoms from two bridging 4,4'-bipy ligands occupy the axial positions (Table 1). Atoms Mn1, O6, O6A, O1W and O1WA [symmetry code: (A) −x + 2, −y + 1, −z + 2] are coplanar and the bond angles around each Mn1 center are 83.84 (12)–96.16 (12)° (Table 1), giving rise to a slightly distorted octahedral coordination environment. Each Mn2 center coordinates to five O atoms, two from one η2-FcCOO− unit and three from three µ2-FcCOO− units (Table 1). Atoms Mn2, O1, O2, O3 and O5 are nearly coplanar (the mean deviation from the plane is 0.2215 Å). The five coordinating O atoms around the Mn2 center exhibit strongly distorted tetragonal–pyramidal geometry, mainly because of the presence of a chelating unit.
The FcCOO− ligands function as bridging linkers to adjacent MnII centers, leading to the formation of linear ···Mn1Mn2Mn2Mn1··· chains (Fig. 2). The Mn1···Mn1A [symmetry code: (A) −x + 1, −y + 1, −z + 2] and Mn2···Mn2B [symmetry code: (B) −x + 1, −y + 1, −z + 2] distances are 10.9891 (11) and 3.7731 (12) Å, respectively. The Mn1 centers of adjacent chains are further connected by centrosymmetric 4,4'-bipy ligands, leading to a layered structure (Fig. 3); the nearest Mn1···Mn1(−x + 2, −y + 2, −z + 2) inter-chain separation is 11.4986 (11) Å. It is noteworthy that there are three types of FcCOO− unit; one is a chelating bidentate ligand (η2-FcCOO−), and the other two are bridging bidentate µ2-FcCOO− ligands, of which one connects two Mn2 centers and the other bridges Mn1 and Mn2 centers (Fig. 1).
Analysis of the crystal packing of (I) reveals that there are two classical intramolecular hydrogen-bonding interactions, namely O—H···O involving the aqua ligands and carboxylate groups (Table 2).