In the title compound, {[Mn
2{(O
2P(OCH
3)
2}
3(C
2H
6SO)
3(H
2O)]NO
3·H
2O}
n, the octahedral Mn
II ions form a polymeric chain, being bridged by both dimethyl sulfoxide molecules and dimethyl phosphate anions. A network of O—H
O hydrogen bonds helps to consolidate the crystal packing.
Supporting information
CCDC reference: 624608
Key indicators
- Single-crystal X-ray study
- T = 120 K
- R factor = 0.049
- wR factor = 0.090
- Data-to-parameter ratio = 18.4
checkCIF/PLATON results
No syntax errors found
No errors found in this datablock
Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
Poly[[aquatris(µ-dimethyl phosphato-
κ2O,
O')bis(µ-dimethyl
sulfoxide-
κO)(dimethyl sulfoxide-
κO)dimanganese(II)] nitrate
monohydrate]
top
Crystal data top
[Mn2(C2H6O4P)3(C2H6SO)3(H2O)]·NO3·H2O | F(000) = 3376 |
Mr = 817.42 | Dx = 1.682 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 6303 reflections |
a = 15.398 (2) Å | θ = 2.2–25.6° |
b = 20.877 (3) Å | µ = 1.20 mm−1 |
c = 20.090 (3) Å | T = 120 K |
β = 91.561 (4)° | Prism, colorless |
V = 6456.1 (16) Å3 | 0.20 × 0.15 × 0.15 mm |
Z = 8 | |
Data collection top
Bruker SMART1000 CCD diffractometer | 14050 independent reflections |
Radiation source: normal-focus sealed tube | 7711 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.094 |
ω scans | θmax = 27.0°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1998) | h = −19→19 |
Tmin = 0.754, Tmax = 0.835 | k = −26→26 |
71520 measured reflections | l = −25→25 |
Refinement top
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)] = 0.050 | Hydrogen site location: difmap and geom |
wR(F2) = 0.090 | H-atom parameters constrained |
S = 0.99 | w = 1/[σ2(Fo2) + (0.0185P)2] where P = (Fo2 + 2Fc2)/3 |
14050 reflections | (Δ/σ)max = 0.002 |
763 parameters | Δρmax = 1.20 e Å−3 |
0 restraints | Δρmin = −0.55 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Mn1 | 0.19250 (4) | 0.70751 (3) | 0.94844 (3) | 0.01580 (16) | |
Mn2 | −0.00436 (4) | 0.75565 (3) | 1.02701 (3) | 0.01672 (16) | |
Mn3 | −0.30470 (4) | 0.80312 (3) | 1.04146 (3) | 0.01552 (16) | |
Mn4 | −0.50564 (4) | 0.72632 (3) | 0.99901 (3) | 0.01653 (16) | |
S1 | 0.02397 (7) | 0.79493 (6) | 0.86921 (6) | 0.0210 (3) | |
S2 | 0.10823 (7) | 0.61039 (6) | 1.05840 (6) | 0.0200 (3) | |
S3 | 0.20554 (7) | 0.58922 (6) | 0.84349 (6) | 0.0208 (3) | |
S4 | −0.46882 (7) | 0.87336 (6) | 0.93957 (6) | 0.0232 (3) | |
S5 | −0.38981 (7) | 0.70167 (6) | 1.14802 (6) | 0.0232 (3) | |
S6 | −0.29387 (7) | 0.91708 (6) | 1.15620 (6) | 0.0218 (3) | |
P1 | 0.35833 (7) | 0.75341 (6) | 0.85760 (6) | 0.0205 (3) | |
P2 | 0.35399 (7) | 0.60424 (6) | 1.01858 (6) | 0.0179 (3) | |
P3 | 0.18122 (7) | 0.82760 (6) | 1.05641 (6) | 0.0193 (3) | |
P4 | −0.14111 (7) | 0.74390 (6) | 1.15314 (6) | 0.0172 (3) | |
P5 | −0.14084 (7) | 0.88701 (6) | 0.98817 (6) | 0.0187 (3) | |
P6 | −0.32313 (7) | 0.68601 (6) | 0.92926 (6) | 0.0180 (3) | |
O1 | 0.07095 (17) | 0.76393 (14) | 0.92900 (13) | 0.0189 (7) | |
O2 | 0.09018 (17) | 0.67060 (14) | 1.01683 (14) | 0.0195 (7) | |
O3 | 0.26445 (17) | 0.75063 (15) | 0.87206 (14) | 0.0256 (8) | |
O4 | 0.28230 (18) | 0.63854 (14) | 0.98279 (14) | 0.0241 (8) | |
O5 | 0.23249 (16) | 0.77640 (14) | 1.02282 (13) | 0.0178 (7) | |
O6 | 0.14122 (17) | 0.63308 (14) | 0.87728 (14) | 0.0208 (7) | |
O7 | 0.37755 (19) | 0.81758 (16) | 0.81771 (15) | 0.0339 (9) | |
O8 | 0.37395 (19) | 0.69761 (17) | 0.80684 (15) | 0.0347 (9) | |
O9 | 0.31332 (18) | 0.57665 (15) | 1.08407 (15) | 0.0252 (8) | |
O10 | 0.37663 (18) | 0.54040 (14) | 0.98043 (15) | 0.0249 (8) | |
O11 | 0.09217 (17) | 0.80921 (14) | 1.07731 (14) | 0.0213 (7) | |
O12 | 0.17346 (18) | 0.88898 (14) | 1.01089 (15) | 0.0244 (8) | |
O13 | 0.23603 (18) | 0.85549 (15) | 1.11674 (15) | 0.0248 (8) | |
O14 | −0.09456 (17) | 0.69943 (16) | 0.97011 (15) | 0.0346 (9) | |
H14D | −0.1490 | 0.7057 | 0.9724 | 0.052* | |
H14E | −0.0821 | 0.6720 | 0.9406 | 0.052* | |
O15 | −0.06104 (18) | 0.72578 (15) | 1.11719 (14) | 0.0242 (8) | |
O16 | −0.07276 (18) | 0.83830 (15) | 1.00060 (15) | 0.0264 (8) | |
O17 | −0.21226 (17) | 0.77596 (15) | 1.11473 (14) | 0.0226 (7) | |
O18 | −0.11466 (18) | 0.78490 (15) | 1.21670 (14) | 0.0228 (8) | |
O19 | −0.18288 (17) | 0.68284 (14) | 1.18730 (14) | 0.0216 (7) | |
O20 | −0.23346 (17) | 0.86680 (14) | 0.98220 (15) | 0.0246 (8) | |
O21 | −0.11286 (18) | 0.92191 (15) | 0.92223 (14) | 0.0253 (8) | |
O22 | −0.13914 (19) | 0.93993 (15) | 1.04445 (15) | 0.0276 (8) | |
O23 | −0.42804 (17) | 0.81994 (14) | 0.98221 (13) | 0.0196 (7) | |
O24 | −0.40903 (17) | 0.74202 (14) | 1.08563 (13) | 0.0184 (7) | |
O25 | −0.26972 (16) | 0.72235 (14) | 0.98033 (13) | 0.0177 (7) | |
O26 | −0.35396 (17) | 0.87774 (14) | 1.11026 (14) | 0.0227 (8) | |
O27 | −0.41392 (17) | 0.67065 (14) | 0.94731 (14) | 0.0207 (7) | |
O28 | −0.32754 (18) | 0.72261 (15) | 0.86067 (14) | 0.0236 (8) | |
O29 | −0.27113 (17) | 0.62362 (14) | 0.90882 (14) | 0.0219 (7) | |
O30 | −0.59322 (17) | 0.77987 (14) | 1.05866 (13) | 0.0236 (8) | |
H30D | −0.5890 | 0.8200 | 1.0652 | 0.035* | |
H30E | −0.6450 | 0.7829 | 1.0432 | 0.035* | |
O31 | −0.56463 (17) | 0.64057 (14) | 1.03348 (13) | 0.0192 (7) | |
O32 | −0.57613 (18) | 0.75200 (15) | 0.91246 (13) | 0.0241 (8) | |
C1 | 0.0716 (3) | 0.8717 (2) | 0.8623 (2) | 0.0314 (13) | |
H1A | 0.0571 | 0.8976 | 0.9012 | 0.047* | |
H1B | 0.0492 | 0.8927 | 0.8218 | 0.047* | |
H1C | 0.1348 | 0.8673 | 0.8602 | 0.047* | |
C2 | 0.0694 (3) | 0.7586 (2) | 0.7987 (2) | 0.0251 (12) | |
H2A | 0.0519 | 0.7135 | 0.7965 | 0.038* | |
H2B | 0.1329 | 0.7614 | 0.8021 | 0.038* | |
H2C | 0.0486 | 0.7808 | 0.7583 | 0.038* | |
C3 | 0.0044 (3) | 0.5797 (2) | 1.0758 (2) | 0.0274 (12) | |
H3A | −0.0241 | 0.5649 | 1.0343 | 0.041* | |
H3B | −0.0308 | 0.6134 | 1.0957 | 0.041* | |
H3C | 0.0104 | 0.5438 | 1.1069 | 0.041* | |
C4 | 0.1381 (3) | 0.6415 (2) | 1.1381 (2) | 0.0293 (12) | |
H4A | 0.1957 | 0.6614 | 1.1363 | 0.044* | |
H4B | 0.1397 | 0.6066 | 1.1708 | 0.044* | |
H4C | 0.0955 | 0.6736 | 1.1512 | 0.044* | |
C5 | 0.3181 (3) | 0.8401 (2) | 0.7684 (2) | 0.0350 (13) | |
H5A | 0.3439 | 0.8762 | 0.7447 | 0.052* | |
H5B | 0.2647 | 0.8544 | 0.7894 | 0.052* | |
H5C | 0.3044 | 0.8056 | 0.7368 | 0.052* | |
C6 | 0.4589 (3) | 0.6729 (3) | 0.7948 (3) | 0.0460 (16) | |
H6A | 0.4554 | 0.6419 | 0.7582 | 0.069* | |
H6B | 0.4818 | 0.6516 | 0.8351 | 0.069* | |
H6C | 0.4975 | 0.7081 | 0.7830 | 0.069* | |
C7 | 0.4341 (3) | 0.5422 (3) | 0.9258 (3) | 0.0436 (16) | |
H7A | 0.4504 | 0.4985 | 0.9137 | 0.065* | |
H7B | 0.4864 | 0.5665 | 0.9386 | 0.065* | |
H7C | 0.4049 | 0.5630 | 0.8876 | 0.065* | |
C8 | 0.3621 (3) | 0.5350 (2) | 1.1286 (2) | 0.0270 (12) | |
H8A | 0.3263 | 0.5236 | 1.1664 | 0.040* | |
H8B | 0.4146 | 0.5572 | 1.1449 | 0.040* | |
H8C | 0.3784 | 0.4961 | 1.1048 | 0.040* | |
C9 | 0.2606 (3) | 0.8136 (3) | 1.1706 (2) | 0.0341 (14) | |
H9A | 0.2890 | 0.8385 | 1.2063 | 0.051* | |
H9B | 0.3010 | 0.7811 | 1.1547 | 0.051* | |
H9C | 0.2088 | 0.7927 | 1.1875 | 0.051* | |
C10 | 0.2501 (3) | 0.9118 (2) | 0.9784 (3) | 0.0378 (14) | |
H10A | 0.2348 | 0.9486 | 0.9502 | 0.057* | |
H10B | 0.2737 | 0.8775 | 0.9509 | 0.057* | |
H10C | 0.2938 | 0.9248 | 1.0121 | 0.057* | |
C11 | 0.1945 (3) | 0.5139 (2) | 0.8839 (2) | 0.0304 (13) | |
H11A | 0.2157 | 0.5175 | 0.9303 | 0.046* | |
H11B | 0.2286 | 0.4816 | 0.8608 | 0.046* | |
H11C | 0.1332 | 0.5013 | 0.8830 | 0.046* | |
C12 | 0.1561 (3) | 0.5695 (3) | 0.7664 (2) | 0.0349 (14) | |
H12A | 0.1520 | 0.6080 | 0.7384 | 0.052* | |
H12B | 0.0977 | 0.5526 | 0.7735 | 0.052* | |
H12C | 0.1910 | 0.5370 | 0.7442 | 0.052* | |
C13 | −0.1323 (3) | 0.6408 (2) | 1.2302 (2) | 0.0297 (12) | |
H13A | −0.1664 | 0.6024 | 1.2399 | 0.044* | |
H13B | −0.1172 | 0.6630 | 1.2718 | 0.044* | |
H13C | −0.0791 | 0.6283 | 1.2079 | 0.044* | |
C14 | −0.0705 (3) | 0.8449 (2) | 1.2052 (2) | 0.0314 (13) | |
H14A | −0.0569 | 0.8656 | 1.2480 | 0.047* | |
H14B | −0.1081 | 0.8729 | 1.1780 | 0.047* | |
H14C | −0.0165 | 0.8366 | 1.1819 | 0.047* | |
C15 | −0.0584 (3) | 0.9632 (2) | 1.0727 (2) | 0.0392 (14) | |
H15A | −0.0667 | 0.9762 | 1.1190 | 0.059* | |
H15B | −0.0387 | 1.0001 | 1.0469 | 0.059* | |
H15C | −0.0146 | 0.9292 | 1.0714 | 0.059* | |
C16 | −0.1662 (3) | 0.9706 (2) | 0.8919 (2) | 0.0354 (13) | |
H16A | −0.1354 | 0.9901 | 0.8549 | 0.053* | |
H16B | −0.1789 | 1.0036 | 0.9250 | 0.053* | |
H16C | −0.2207 | 0.9516 | 0.8752 | 0.053* | |
C17 | −0.4212 (3) | 0.8652 (2) | 0.8607 (2) | 0.0310 (13) | |
H17A | −0.4359 | 0.8231 | 0.8420 | 0.046* | |
H17B | −0.3580 | 0.8692 | 0.8657 | 0.046* | |
H17C | −0.4435 | 0.8988 | 0.8307 | 0.046* | |
C18 | −0.4152 (3) | 0.9449 (2) | 0.9655 (2) | 0.0278 (12) | |
H18A | −0.4327 | 0.9560 | 1.0106 | 0.042* | |
H18B | −0.4311 | 0.9797 | 0.9349 | 0.042* | |
H18C | −0.3522 | 0.9383 | 0.9654 | 0.042* | |
C19 | −0.3599 (3) | 0.6259 (2) | 1.1163 (2) | 0.0349 (13) | |
H19A | −0.3017 | 0.6287 | 1.0978 | 0.052* | |
H19B | −0.4017 | 0.6129 | 1.0813 | 0.052* | |
H19C | −0.3595 | 0.5942 | 1.1523 | 0.052* | |
C20 | −0.4921 (3) | 0.6806 (3) | 1.1787 (2) | 0.0449 (16) | |
H20A | −0.5208 | 0.7190 | 1.1955 | 0.067* | |
H20B | −0.4844 | 0.6495 | 1.2148 | 0.067* | |
H20C | −0.5280 | 0.6618 | 1.1427 | 0.067* | |
C21 | −0.2448 (3) | 0.5787 (2) | 0.9594 (2) | 0.0260 (12) | |
H21A | −0.2131 | 0.5433 | 0.9392 | 0.039* | |
H21B | −0.2963 | 0.5619 | 0.9812 | 0.039* | |
H21C | −0.2070 | 0.6001 | 0.9925 | 0.039* | |
C22 | −0.2493 (3) | 0.7524 (2) | 0.8370 (2) | 0.0324 (13) | |
H22A | −0.2623 | 0.7744 | 0.7948 | 0.049* | |
H22B | −0.2051 | 0.7195 | 0.8301 | 0.049* | |
H22C | −0.2276 | 0.7834 | 0.8700 | 0.049* | |
C23 | −0.3109 (3) | 0.8879 (3) | 1.2371 (2) | 0.0401 (14) | |
H23A | −0.2952 | 0.8424 | 1.2393 | 0.060* | |
H23B | −0.3722 | 0.8930 | 1.2478 | 0.060* | |
H23C | −0.2747 | 0.9120 | 1.2692 | 0.060* | |
C24 | −0.3481 (3) | 0.9918 (2) | 1.1631 (3) | 0.0405 (14) | |
H24A | −0.3566 | 1.0106 | 1.1187 | 0.061* | |
H24B | −0.3129 | 1.0208 | 1.1911 | 0.061* | |
H24C | −0.4047 | 0.9852 | 1.1831 | 0.061* | |
O1W | −0.0314 (2) | 0.59619 (18) | 0.90674 (17) | 0.0506 (11) | |
H1W1 | −0.0564 | 0.5832 | 0.8710 | 0.076* | |
H1W2 | 0.0151 | 0.6026 | 0.8859 | 0.076* | |
O2W | −0.53607 (18) | 0.89745 (15) | 1.09908 (15) | 0.0319 (9) | |
H2W1 | −0.5537 | 0.9098 | 1.1367 | 0.048* | |
H2W2 | −0.4818 | 0.8904 | 1.1029 | 0.048* | |
N1S | −0.1124 (3) | 0.49790 (19) | 0.7715 (2) | 0.0253 (10) | |
O1S | −0.0332 (2) | 0.48893 (17) | 0.76667 (16) | 0.0401 (10) | |
O2S | −0.1402 (2) | 0.52865 (18) | 0.82033 (16) | 0.0409 (10) | |
O3S | −0.1652 (2) | 0.47610 (18) | 0.72974 (17) | 0.0443 (10) | |
N2S | −0.6144 (3) | 0.9981 (2) | 1.2337 (2) | 0.0314 (10) | |
O4S | −0.6720 (2) | 1.03085 (19) | 1.25965 (18) | 0.0502 (11) | |
O5S | −0.5371 (2) | 1.00865 (19) | 1.24619 (18) | 0.0486 (11) | |
O6S | −0.6370 (2) | 0.9562 (2) | 1.1935 (2) | 0.0572 (12) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0114 (3) | 0.0158 (4) | 0.0203 (4) | −0.0006 (3) | 0.0013 (3) | 0.0005 (3) |
Mn2 | 0.0111 (3) | 0.0166 (4) | 0.0226 (4) | 0.0000 (3) | 0.0018 (3) | −0.0009 (3) |
Mn3 | 0.0110 (3) | 0.0153 (4) | 0.0202 (4) | 0.0002 (3) | −0.0002 (3) | −0.0002 (3) |
Mn4 | 0.0112 (3) | 0.0171 (4) | 0.0212 (4) | −0.0008 (3) | −0.0004 (3) | −0.0012 (3) |
S1 | 0.0176 (6) | 0.0228 (7) | 0.0227 (7) | 0.0031 (5) | 0.0009 (5) | 0.0049 (6) |
S2 | 0.0171 (6) | 0.0167 (7) | 0.0264 (7) | 0.0018 (5) | 0.0026 (5) | 0.0032 (6) |
S3 | 0.0156 (6) | 0.0198 (7) | 0.0273 (7) | −0.0012 (5) | 0.0029 (5) | −0.0041 (6) |
S4 | 0.0185 (6) | 0.0225 (7) | 0.0283 (7) | 0.0000 (5) | −0.0034 (5) | 0.0059 (6) |
S5 | 0.0216 (6) | 0.0282 (8) | 0.0196 (6) | −0.0060 (6) | −0.0022 (5) | 0.0041 (6) |
S6 | 0.0168 (6) | 0.0242 (7) | 0.0244 (7) | −0.0011 (5) | 0.0006 (5) | −0.0045 (6) |
P1 | 0.0136 (6) | 0.0275 (8) | 0.0202 (7) | −0.0019 (5) | −0.0006 (5) | 0.0031 (6) |
P2 | 0.0126 (6) | 0.0167 (7) | 0.0244 (7) | 0.0009 (5) | 0.0019 (5) | 0.0014 (6) |
P3 | 0.0133 (6) | 0.0175 (7) | 0.0271 (7) | 0.0006 (5) | −0.0002 (5) | −0.0041 (6) |
P4 | 0.0124 (6) | 0.0208 (7) | 0.0183 (6) | 0.0005 (5) | 0.0000 (5) | 0.0015 (6) |
P5 | 0.0143 (6) | 0.0158 (7) | 0.0260 (7) | 0.0006 (5) | 0.0016 (5) | 0.0019 (6) |
P6 | 0.0127 (6) | 0.0192 (7) | 0.0222 (7) | −0.0007 (5) | 0.0010 (5) | −0.0021 (6) |
O1 | 0.0135 (15) | 0.0224 (19) | 0.0209 (17) | 0.0053 (13) | −0.0010 (13) | 0.0032 (15) |
O2 | 0.0175 (16) | 0.0154 (18) | 0.0256 (18) | 0.0001 (13) | 0.0026 (13) | 0.0045 (15) |
O3 | 0.0155 (16) | 0.036 (2) | 0.0250 (18) | −0.0032 (15) | 0.0005 (14) | 0.0081 (16) |
O4 | 0.0165 (16) | 0.023 (2) | 0.0328 (19) | 0.0045 (14) | −0.0031 (14) | 0.0045 (16) |
O5 | 0.0102 (15) | 0.0163 (18) | 0.0266 (17) | −0.0003 (13) | −0.0026 (13) | −0.0038 (14) |
O6 | 0.0157 (16) | 0.0213 (19) | 0.0256 (18) | 0.0038 (14) | 0.0026 (13) | −0.0053 (15) |
O7 | 0.0225 (18) | 0.045 (2) | 0.034 (2) | −0.0048 (17) | −0.0024 (15) | 0.0177 (18) |
O8 | 0.0191 (18) | 0.054 (3) | 0.031 (2) | 0.0036 (17) | −0.0056 (15) | −0.0146 (19) |
O9 | 0.0195 (17) | 0.024 (2) | 0.0318 (19) | 0.0023 (14) | 0.0036 (14) | 0.0074 (16) |
O10 | 0.0209 (17) | 0.0166 (19) | 0.037 (2) | 0.0011 (14) | 0.0055 (15) | −0.0046 (16) |
O11 | 0.0128 (16) | 0.024 (2) | 0.0269 (18) | −0.0040 (14) | 0.0013 (13) | −0.0053 (15) |
O12 | 0.0213 (17) | 0.0168 (19) | 0.035 (2) | 0.0013 (14) | 0.0011 (14) | 0.0015 (16) |
O13 | 0.0183 (17) | 0.028 (2) | 0.0274 (19) | −0.0014 (15) | −0.0048 (14) | −0.0040 (16) |
O14 | 0.0075 (16) | 0.039 (2) | 0.057 (2) | −0.0019 (15) | −0.0010 (15) | −0.0242 (19) |
O15 | 0.0186 (17) | 0.026 (2) | 0.0280 (18) | 0.0097 (14) | 0.0069 (14) | 0.0052 (16) |
O16 | 0.0216 (17) | 0.0184 (19) | 0.039 (2) | 0.0020 (14) | −0.0008 (15) | −0.0016 (16) |
O17 | 0.0171 (16) | 0.027 (2) | 0.0237 (18) | 0.0045 (14) | −0.0007 (13) | 0.0012 (15) |
O18 | 0.0227 (17) | 0.024 (2) | 0.0217 (18) | −0.0018 (15) | −0.0013 (14) | 0.0010 (15) |
O19 | 0.0168 (16) | 0.021 (2) | 0.0270 (18) | −0.0028 (14) | −0.0001 (14) | 0.0056 (15) |
O20 | 0.0142 (16) | 0.023 (2) | 0.036 (2) | −0.0009 (14) | −0.0019 (14) | 0.0123 (16) |
O21 | 0.0222 (17) | 0.028 (2) | 0.0260 (19) | 0.0028 (15) | 0.0033 (14) | 0.0063 (16) |
O22 | 0.0261 (19) | 0.027 (2) | 0.029 (2) | −0.0002 (15) | 0.0038 (15) | −0.0019 (16) |
O23 | 0.0170 (16) | 0.0182 (19) | 0.0234 (18) | −0.0003 (13) | −0.0032 (13) | 0.0051 (15) |
O24 | 0.0177 (16) | 0.0191 (19) | 0.0184 (16) | 0.0004 (13) | 0.0012 (13) | 0.0014 (14) |
O25 | 0.0117 (15) | 0.0193 (18) | 0.0222 (17) | −0.0008 (13) | 0.0002 (13) | −0.0059 (14) |
O26 | 0.0160 (16) | 0.026 (2) | 0.0260 (18) | 0.0046 (14) | −0.0038 (14) | −0.0096 (15) |
O27 | 0.0146 (16) | 0.0211 (19) | 0.0263 (18) | −0.0050 (14) | 0.0016 (13) | −0.0062 (15) |
O28 | 0.0195 (17) | 0.033 (2) | 0.0189 (17) | −0.0061 (15) | 0.0041 (13) | −0.0005 (15) |
O29 | 0.0188 (16) | 0.0200 (19) | 0.0271 (19) | 0.0027 (14) | 0.0017 (14) | −0.0029 (15) |
O30 | 0.0144 (16) | 0.025 (2) | 0.0312 (19) | 0.0008 (14) | 0.0001 (14) | −0.0070 (16) |
O31 | 0.0135 (16) | 0.0198 (19) | 0.0242 (18) | −0.0025 (13) | −0.0016 (13) | 0.0009 (15) |
O32 | 0.0208 (17) | 0.030 (2) | 0.0213 (17) | −0.0033 (15) | −0.0062 (14) | 0.0003 (16) |
C1 | 0.031 (3) | 0.027 (3) | 0.036 (3) | 0.000 (2) | 0.004 (2) | 0.006 (3) |
C2 | 0.019 (2) | 0.029 (3) | 0.027 (3) | 0.004 (2) | −0.002 (2) | 0.000 (2) |
C3 | 0.029 (3) | 0.018 (3) | 0.035 (3) | −0.004 (2) | 0.002 (2) | 0.012 (2) |
C4 | 0.030 (3) | 0.032 (3) | 0.025 (3) | 0.001 (2) | −0.003 (2) | 0.001 (2) |
C5 | 0.041 (3) | 0.031 (3) | 0.033 (3) | 0.006 (3) | 0.006 (3) | 0.011 (3) |
C6 | 0.040 (3) | 0.053 (4) | 0.045 (4) | 0.022 (3) | 0.009 (3) | −0.002 (3) |
C7 | 0.034 (3) | 0.040 (4) | 0.058 (4) | −0.014 (3) | 0.027 (3) | −0.023 (3) |
C8 | 0.033 (3) | 0.018 (3) | 0.030 (3) | 0.000 (2) | 0.000 (2) | 0.006 (2) |
C9 | 0.031 (3) | 0.049 (4) | 0.022 (3) | −0.003 (3) | 0.002 (2) | −0.002 (3) |
C10 | 0.035 (3) | 0.026 (3) | 0.053 (4) | −0.006 (3) | 0.013 (3) | 0.008 (3) |
C11 | 0.031 (3) | 0.020 (3) | 0.041 (3) | −0.001 (2) | 0.003 (2) | 0.000 (2) |
C12 | 0.036 (3) | 0.045 (4) | 0.024 (3) | 0.000 (3) | 0.005 (2) | −0.009 (3) |
C13 | 0.029 (3) | 0.027 (3) | 0.032 (3) | 0.000 (2) | −0.001 (2) | 0.006 (3) |
C14 | 0.035 (3) | 0.019 (3) | 0.039 (3) | −0.002 (2) | −0.007 (2) | −0.002 (3) |
C15 | 0.049 (4) | 0.030 (3) | 0.039 (3) | −0.025 (3) | 0.001 (3) | −0.006 (3) |
C16 | 0.046 (3) | 0.025 (3) | 0.035 (3) | −0.003 (3) | −0.003 (3) | 0.009 (3) |
C17 | 0.039 (3) | 0.030 (3) | 0.024 (3) | −0.001 (3) | 0.000 (2) | 0.007 (2) |
C18 | 0.028 (3) | 0.015 (3) | 0.040 (3) | 0.001 (2) | −0.007 (2) | 0.004 (2) |
C19 | 0.039 (3) | 0.021 (3) | 0.044 (3) | 0.001 (2) | −0.010 (3) | 0.007 (3) |
C20 | 0.034 (3) | 0.078 (5) | 0.023 (3) | −0.025 (3) | 0.005 (2) | 0.000 (3) |
C21 | 0.027 (3) | 0.018 (3) | 0.034 (3) | −0.002 (2) | 0.005 (2) | 0.000 (2) |
C22 | 0.031 (3) | 0.045 (4) | 0.022 (3) | −0.007 (3) | 0.010 (2) | 0.006 (3) |
C23 | 0.052 (4) | 0.044 (4) | 0.024 (3) | −0.010 (3) | −0.003 (3) | 0.001 (3) |
C24 | 0.038 (3) | 0.025 (3) | 0.059 (4) | −0.004 (3) | 0.000 (3) | −0.011 (3) |
O1W | 0.0210 (19) | 0.070 (3) | 0.061 (3) | −0.0109 (19) | 0.0086 (18) | −0.040 (2) |
O2W | 0.0194 (17) | 0.038 (2) | 0.039 (2) | 0.0009 (16) | 0.0008 (15) | −0.0121 (18) |
N1S | 0.029 (2) | 0.018 (2) | 0.028 (3) | −0.005 (2) | −0.003 (2) | 0.002 (2) |
O1S | 0.0182 (19) | 0.051 (3) | 0.052 (2) | 0.0029 (17) | 0.0071 (17) | −0.002 (2) |
O2S | 0.033 (2) | 0.057 (3) | 0.033 (2) | −0.0044 (19) | 0.0032 (17) | −0.018 (2) |
O3S | 0.039 (2) | 0.049 (3) | 0.044 (2) | 0.0075 (19) | −0.0139 (19) | −0.019 (2) |
N2S | 0.033 (3) | 0.034 (3) | 0.027 (3) | −0.002 (2) | 0.007 (2) | 0.000 (2) |
O4S | 0.042 (2) | 0.054 (3) | 0.056 (3) | −0.005 (2) | 0.017 (2) | −0.031 (2) |
O5S | 0.025 (2) | 0.059 (3) | 0.061 (3) | −0.0080 (19) | −0.0074 (19) | 0.003 (2) |
O6S | 0.042 (2) | 0.065 (3) | 0.065 (3) | 0.000 (2) | 0.011 (2) | −0.037 (3) |
Geometric parameters (Å, º) top
Mn1—O4 | 2.100 (3) | O32—P1ii | 1.474 (3) |
Mn1—O3 | 2.118 (3) | C1—H1A | 0.9800 |
Mn1—O5 | 2.152 (3) | C1—H1B | 0.9800 |
Mn1—O1 | 2.237 (3) | C1—H1C | 0.9800 |
Mn1—O6 | 2.241 (3) | C2—H2A | 0.9800 |
Mn1—O2 | 2.254 (3) | C2—H2B | 0.9800 |
Mn2—O16 | 2.083 (3) | C2—H2C | 0.9800 |
Mn2—O11 | 2.098 (3) | C3—H3A | 0.9800 |
Mn2—O14 | 2.128 (3) | C3—H3B | 0.9800 |
Mn2—O15 | 2.126 (3) | C3—H3C | 0.9800 |
Mn2—O2 | 2.309 (3) | C4—H4A | 0.9800 |
Mn2—O1 | 2.319 (3) | C4—H4B | 0.9800 |
Mn3—O17 | 2.098 (3) | C4—H4C | 0.9800 |
Mn3—O20 | 2.112 (3) | C5—H5A | 0.9800 |
Mn3—O25 | 2.163 (3) | C5—H5B | 0.9800 |
Mn3—O26 | 2.229 (3) | C5—H5C | 0.9800 |
Mn3—O23 | 2.241 (3) | C6—H6A | 0.9800 |
Mn3—O24 | 2.252 (3) | C6—H6B | 0.9800 |
Mn4—O32 | 2.094 (3) | C6—H6C | 0.9800 |
Mn4—O27 | 2.122 (3) | C7—H7A | 0.9800 |
Mn4—O31 | 2.132 (3) | C7—H7B | 0.9800 |
Mn4—O30 | 2.143 (3) | C7—H7C | 0.9800 |
Mn4—O24 | 2.282 (3) | C8—H8A | 0.9800 |
Mn4—O23 | 2.320 (3) | C8—H8B | 0.9800 |
S1—O1 | 1.529 (3) | C8—H8C | 0.9800 |
S1—C2 | 1.768 (4) | C9—H9A | 0.9800 |
S1—C1 | 1.769 (5) | C9—H9B | 0.9800 |
S2—O2 | 1.530 (3) | C9—H9C | 0.9800 |
S2—C3 | 1.766 (4) | C10—H10A | 0.9800 |
S2—C4 | 1.777 (4) | C10—H10B | 0.9800 |
S3—O6 | 1.522 (3) | C10—H10C | 0.9800 |
S3—C12 | 1.757 (5) | C11—H11A | 0.9800 |
S3—C11 | 1.780 (5) | C11—H11B | 0.9800 |
S4—O23 | 1.531 (3) | C11—H11C | 0.9800 |
S4—C17 | 1.772 (4) | C12—H12A | 0.9800 |
S4—C18 | 1.777 (5) | C12—H12B | 0.9800 |
S5—O24 | 1.532 (3) | C12—H12C | 0.9800 |
S5—C20 | 1.762 (4) | C13—H13A | 0.9800 |
S5—C19 | 1.771 (5) | C13—H13B | 0.9800 |
S6—O26 | 1.528 (3) | C13—H13C | 0.9800 |
S6—C23 | 1.763 (5) | C14—H14A | 0.9800 |
S6—C24 | 1.776 (5) | C14—H14B | 0.9800 |
P1—O32i | 1.474 (3) | C14—H14C | 0.9800 |
P1—O3 | 1.483 (3) | C15—H15A | 0.9800 |
P1—O8 | 1.571 (3) | C15—H15B | 0.9800 |
P1—O7 | 1.593 (3) | C15—H15C | 0.9800 |
P2—O4 | 1.485 (3) | C16—H16A | 0.9800 |
P2—O31i | 1.488 (3) | C16—H16B | 0.9800 |
P2—O9 | 1.581 (3) | C16—H16C | 0.9800 |
P2—O10 | 1.581 (3) | C17—H17A | 0.9800 |
P3—O11 | 1.495 (3) | C17—H17B | 0.9800 |
P3—O5 | 1.500 (3) | C17—H17C | 0.9800 |
P3—O13 | 1.570 (3) | C18—H18A | 0.9800 |
P3—O12 | 1.577 (3) | C18—H18B | 0.9800 |
P4—O17 | 1.483 (3) | C18—H18C | 0.9800 |
P4—O15 | 1.494 (3) | C19—H19A | 0.9800 |
P4—O18 | 1.581 (3) | C19—H19B | 0.9800 |
P4—O19 | 1.592 (3) | C19—H19C | 0.9800 |
P5—O16 | 1.477 (3) | C20—H20A | 0.9800 |
P5—O20 | 1.489 (3) | C20—H20B | 0.9800 |
P5—O22 | 1.581 (3) | C20—H20C | 0.9800 |
P5—O21 | 1.582 (3) | C21—H21A | 0.9800 |
P6—O27 | 1.489 (3) | C21—H21B | 0.9800 |
P6—O25 | 1.503 (3) | C21—H21C | 0.9800 |
P6—O28 | 1.576 (3) | C22—H22A | 0.9800 |
P6—O29 | 1.589 (3) | C22—H22B | 0.9800 |
O7—C5 | 1.412 (5) | C22—H22C | 0.9800 |
O8—C6 | 1.433 (5) | C23—H23A | 0.9800 |
O9—C8 | 1.443 (5) | C23—H23B | 0.9800 |
O10—C7 | 1.430 (5) | C23—H23C | 0.9800 |
O12—C10 | 1.445 (5) | C24—H24A | 0.9800 |
O13—C9 | 1.433 (5) | C24—H24B | 0.9800 |
O14—H14D | 0.8501 | C24—H24C | 0.9800 |
O14—H14E | 0.8500 | O1W—H1W1 | 0.8501 |
O18—C14 | 1.446 (5) | O1W—H1W2 | 0.8500 |
O19—C13 | 1.443 (5) | O2W—H2W1 | 0.8500 |
O21—C16 | 1.433 (5) | O2W—H2W2 | 0.8500 |
O22—C15 | 1.438 (5) | N1S—O3S | 1.239 (4) |
O28—C22 | 1.447 (5) | N1S—O1S | 1.240 (4) |
O29—C21 | 1.434 (5) | N1S—O2S | 1.257 (5) |
O30—H30D | 0.8500 | N2S—O5S | 1.230 (5) |
O30—H30E | 0.8500 | N2S—O6S | 1.235 (5) |
O31—P2ii | 1.488 (3) | N2S—O4S | 1.245 (5) |
| | | |
O4—Mn1—O3 | 100.19 (11) | H30D—O30—H30E | 92.9 |
O4—Mn1—O5 | 93.25 (11) | P2ii—O31—Mn4 | 136.60 (17) |
O3—Mn1—O5 | 94.22 (11) | P1ii—O32—Mn4 | 162.7 (2) |
O4—Mn1—O1 | 163.51 (11) | S1—C1—H1A | 109.5 |
O3—Mn1—O1 | 95.81 (11) | S1—C1—H1B | 109.5 |
O5—Mn1—O1 | 89.51 (11) | H1A—C1—H1B | 109.5 |
O4—Mn1—O6 | 87.23 (11) | S1—C1—H1C | 109.5 |
O3—Mn1—O6 | 90.84 (11) | H1A—C1—H1C | 109.5 |
O5—Mn1—O6 | 174.74 (10) | H1B—C1—H1C | 109.5 |
O1—Mn1—O6 | 88.57 (10) | S1—C2—H2A | 109.5 |
O4—Mn1—O2 | 91.73 (11) | S1—C2—H2B | 109.5 |
O3—Mn1—O2 | 167.16 (11) | H2A—C2—H2B | 109.5 |
O5—Mn1—O2 | 89.81 (10) | S1—C2—H2C | 109.5 |
O1—Mn1—O2 | 72.00 (10) | H2A—C2—H2C | 109.5 |
O6—Mn1—O2 | 84.94 (10) | H2B—C2—H2C | 109.5 |
O16—Mn2—O11 | 91.59 (12) | S2—C3—H3A | 109.5 |
O16—Mn2—O14 | 90.11 (12) | S2—C3—H3B | 109.5 |
O11—Mn2—O14 | 175.31 (11) | H3A—C3—H3B | 109.5 |
O16—Mn2—O15 | 104.10 (11) | S2—C3—H3C | 109.5 |
O11—Mn2—O15 | 92.74 (11) | H3A—C3—H3C | 109.5 |
O14—Mn2—O15 | 91.08 (12) | H3B—C3—H3C | 109.5 |
O16—Mn2—O2 | 158.49 (11) | S2—C4—H4A | 109.5 |
O11—Mn2—O2 | 90.71 (11) | S2—C4—H4B | 109.5 |
O14—Mn2—O2 | 86.11 (11) | H4A—C4—H4B | 109.5 |
O15—Mn2—O2 | 97.15 (11) | S2—C4—H4C | 109.5 |
O16—Mn2—O1 | 89.03 (11) | H4A—C4—H4C | 109.5 |
O11—Mn2—O1 | 90.30 (10) | H4B—C4—H4C | 109.5 |
O14—Mn2—O1 | 85.36 (11) | O7—C5—H5A | 109.5 |
O15—Mn2—O1 | 166.43 (11) | O7—C5—H5B | 109.5 |
O2—Mn2—O1 | 69.57 (10) | H5A—C5—H5B | 109.5 |
O17—Mn3—O20 | 102.29 (11) | O7—C5—H5C | 109.5 |
O17—Mn3—O25 | 90.75 (11) | H5A—C5—H5C | 109.5 |
O20—Mn3—O25 | 91.69 (11) | H5B—C5—H5C | 109.5 |
O17—Mn3—O26 | 89.40 (11) | O8—C6—H6A | 109.5 |
O20—Mn3—O26 | 95.76 (12) | O8—C6—H6B | 109.5 |
O25—Mn3—O26 | 172.35 (11) | H6A—C6—H6B | 109.5 |
O17—Mn3—O23 | 164.57 (11) | O8—C6—H6C | 109.5 |
O20—Mn3—O23 | 92.73 (11) | H6A—C6—H6C | 109.5 |
O25—Mn3—O23 | 92.35 (11) | H6B—C6—H6C | 109.5 |
O26—Mn3—O23 | 85.54 (10) | O10—C7—H7A | 109.5 |
O17—Mn3—O24 | 92.76 (11) | O10—C7—H7B | 109.5 |
O20—Mn3—O24 | 164.95 (11) | H7A—C7—H7B | 109.5 |
O25—Mn3—O24 | 88.49 (10) | O10—C7—H7C | 109.5 |
O26—Mn3—O24 | 83.87 (11) | H7A—C7—H7C | 109.5 |
O23—Mn3—O24 | 72.24 (10) | H7B—C7—H7C | 109.5 |
O32—Mn4—O27 | 94.04 (11) | O9—C8—H8A | 109.5 |
O32—Mn4—O31 | 105.60 (11) | O9—C8—H8B | 109.5 |
O27—Mn4—O31 | 89.66 (11) | H8A—C8—H8B | 109.5 |
O32—Mn4—O30 | 90.63 (11) | O9—C8—H8C | 109.5 |
O27—Mn4—O30 | 175.30 (11) | H8A—C8—H8C | 109.5 |
O31—Mn4—O30 | 88.64 (11) | H8B—C8—H8C | 109.5 |
O32—Mn4—O24 | 155.33 (11) | O13—C9—H9A | 109.5 |
O27—Mn4—O24 | 91.33 (10) | O13—C9—H9B | 109.5 |
O31—Mn4—O24 | 98.49 (10) | H9A—C9—H9B | 109.5 |
O30—Mn4—O24 | 84.59 (10) | O13—C9—H9C | 109.5 |
O32—Mn4—O23 | 85.46 (11) | H9A—C9—H9C | 109.5 |
O27—Mn4—O23 | 92.17 (11) | H9B—C9—H9C | 109.5 |
O31—Mn4—O23 | 168.64 (11) | O12—C10—H10A | 109.5 |
O30—Mn4—O23 | 88.65 (11) | O12—C10—H10B | 109.5 |
O24—Mn4—O23 | 70.27 (10) | H10A—C10—H10B | 109.5 |
O1—S1—C2 | 105.01 (19) | O12—C10—H10C | 109.5 |
O1—S1—C1 | 104.9 (2) | H10A—C10—H10C | 109.5 |
C2—S1—C1 | 98.7 (2) | H10B—C10—H10C | 109.5 |
O2—S2—C3 | 104.70 (19) | S3—C11—H11A | 109.5 |
O2—S2—C4 | 103.3 (2) | S3—C11—H11B | 109.5 |
C3—S2—C4 | 99.7 (2) | H11A—C11—H11B | 109.5 |
O6—S3—C12 | 105.2 (2) | S3—C11—H11C | 109.5 |
O6—S3—C11 | 104.8 (2) | H11A—C11—H11C | 109.5 |
C12—S3—C11 | 98.7 (2) | H11B—C11—H11C | 109.5 |
O23—S4—C17 | 104.9 (2) | S3—C12—H12A | 109.5 |
O23—S4—C18 | 105.54 (19) | S3—C12—H12B | 109.5 |
C17—S4—C18 | 98.2 (2) | H12A—C12—H12B | 109.5 |
O24—S5—C20 | 105.5 (2) | S3—C12—H12C | 109.5 |
O24—S5—C19 | 104.1 (2) | H12A—C12—H12C | 109.5 |
C20—S5—C19 | 98.5 (3) | H12B—C12—H12C | 109.5 |
O26—S6—C23 | 105.6 (2) | O19—C13—H13A | 109.5 |
O26—S6—C24 | 103.9 (2) | O19—C13—H13B | 109.5 |
C23—S6—C24 | 98.6 (3) | H13A—C13—H13B | 109.5 |
O32i—P1—O3 | 120.25 (17) | O19—C13—H13C | 109.5 |
O32i—P1—O8 | 110.90 (18) | H13A—C13—H13C | 109.5 |
O3—P1—O8 | 105.39 (18) | H13B—C13—H13C | 109.5 |
O32i—P1—O7 | 105.08 (18) | O18—C14—H14A | 109.5 |
O3—P1—O7 | 109.08 (18) | O18—C14—H14B | 109.5 |
O8—P1—O7 | 105.26 (18) | H14A—C14—H14B | 109.5 |
O4—P2—O31i | 117.55 (18) | O18—C14—H14C | 109.5 |
O4—P2—O9 | 105.81 (17) | H14A—C14—H14C | 109.5 |
O31i—P2—O9 | 111.63 (17) | H14B—C14—H14C | 109.5 |
O4—P2—O10 | 110.04 (17) | O22—C15—H15A | 109.5 |
O31i—P2—O10 | 109.37 (16) | O22—C15—H15B | 109.5 |
O9—P2—O10 | 101.17 (17) | H15A—C15—H15B | 109.5 |
O11—P3—O5 | 116.19 (17) | O22—C15—H15C | 109.5 |
O11—P3—O13 | 110.87 (16) | H15A—C15—H15C | 109.5 |
O5—P3—O13 | 109.47 (16) | H15B—C15—H15C | 109.5 |
O11—P3—O12 | 108.41 (17) | O21—C16—H16A | 109.5 |
O5—P3—O12 | 110.52 (17) | O21—C16—H16B | 109.5 |
O13—P3—O12 | 100.19 (18) | H16A—C16—H16B | 109.5 |
O17—P4—O15 | 118.07 (17) | O21—C16—H16C | 109.5 |
O17—P4—O18 | 110.26 (17) | H16A—C16—H16C | 109.5 |
O15—P4—O18 | 109.25 (17) | H16B—C16—H16C | 109.5 |
O17—P4—O19 | 106.52 (17) | S4—C17—H17A | 109.5 |
O15—P4—O19 | 110.73 (17) | S4—C17—H17B | 109.5 |
O18—P4—O19 | 100.58 (16) | H17A—C17—H17B | 109.5 |
O16—P5—O20 | 119.50 (18) | S4—C17—H17C | 109.5 |
O16—P5—O22 | 111.25 (18) | H17A—C17—H17C | 109.5 |
O20—P5—O22 | 104.65 (17) | H17B—C17—H17C | 109.5 |
O16—P5—O21 | 104.51 (17) | S4—C18—H18A | 109.5 |
O20—P5—O21 | 110.20 (17) | S4—C18—H18B | 109.5 |
O22—P5—O21 | 106.11 (17) | H18A—C18—H18B | 109.5 |
O27—P6—O25 | 116.26 (16) | S4—C18—H18C | 109.5 |
O27—P6—O28 | 107.41 (16) | H18A—C18—H18C | 109.5 |
O25—P6—O28 | 111.22 (17) | H18B—C18—H18C | 109.5 |
O27—P6—O29 | 111.69 (17) | S5—C19—H19A | 109.5 |
O25—P6—O29 | 108.67 (16) | S5—C19—H19B | 109.5 |
O28—P6—O29 | 100.46 (16) | H19A—C19—H19B | 109.5 |
S1—O1—Mn1 | 137.38 (16) | S5—C19—H19C | 109.5 |
S1—O1—Mn2 | 117.51 (14) | H19A—C19—H19C | 109.5 |
Mn1—O1—Mn2 | 104.35 (11) | H19B—C19—H19C | 109.5 |
S2—O2—Mn1 | 119.59 (15) | S5—C20—H20A | 109.5 |
S2—O2—Mn2 | 133.54 (16) | S5—C20—H20B | 109.5 |
Mn1—O2—Mn2 | 104.12 (12) | H20A—C20—H20B | 109.5 |
P1—O3—Mn1 | 133.65 (18) | S5—C20—H20C | 109.5 |
P2—O4—Mn1 | 164.6 (2) | H20A—C20—H20C | 109.5 |
P3—O5—Mn1 | 130.14 (16) | H20B—C20—H20C | 109.5 |
S3—O6—Mn1 | 118.65 (15) | O29—C21—H21A | 109.5 |
C5—O7—P1 | 120.5 (3) | O29—C21—H21B | 109.5 |
C6—O8—P1 | 122.2 (3) | H21A—C21—H21B | 109.5 |
C8—O9—P2 | 121.6 (3) | O29—C21—H21C | 109.5 |
C7—O10—P2 | 119.9 (3) | H21A—C21—H21C | 109.5 |
P3—O11—Mn2 | 130.16 (17) | H21B—C21—H21C | 109.5 |
C10—O12—P3 | 118.7 (3) | O28—C22—H22A | 109.5 |
C9—O13—P3 | 118.8 (3) | O28—C22—H22B | 109.5 |
Mn2—O14—H14D | 121.1 | H22A—C22—H22B | 109.5 |
Mn2—O14—H14E | 126.2 | O28—C22—H22C | 109.5 |
H14D—O14—H14E | 112.5 | H22A—C22—H22C | 109.5 |
P4—O15—Mn2 | 134.50 (18) | H22B—C22—H22C | 109.5 |
P5—O16—Mn2 | 164.8 (2) | S6—C23—H23A | 109.5 |
P4—O17—Mn3 | 164.80 (19) | S6—C23—H23B | 109.5 |
C14—O18—P4 | 116.8 (3) | H23A—C23—H23B | 109.5 |
C13—O19—P4 | 121.8 (3) | S6—C23—H23C | 109.5 |
P5—O20—Mn3 | 130.10 (18) | H23A—C23—H23C | 109.5 |
C16—O21—P5 | 121.1 (3) | H23B—C23—H23C | 109.5 |
C15—O22—P5 | 121.1 (3) | S6—C24—H24A | 109.5 |
S4—O23—Mn3 | 137.74 (17) | S6—C24—H24B | 109.5 |
S4—O23—Mn4 | 119.35 (15) | H24A—C24—H24B | 109.5 |
Mn3—O23—Mn4 | 102.88 (11) | S6—C24—H24C | 109.5 |
S5—O24—Mn3 | 120.64 (15) | H24A—C24—H24C | 109.5 |
S5—O24—Mn4 | 130.70 (17) | H24B—C24—H24C | 109.5 |
Mn3—O24—Mn4 | 103.77 (11) | H1W1—O1W—H1W2 | 90.1 |
P6—O25—Mn3 | 129.87 (16) | H2W1—O2W—H2W2 | 107.9 |
S6—O26—Mn3 | 122.64 (15) | O3S—N1S—O1S | 121.3 (4) |
P6—O27—Mn4 | 130.02 (18) | O3S—N1S—O2S | 119.0 (4) |
C22—O28—P6 | 118.6 (3) | O1S—N1S—O2S | 119.7 (4) |
C21—O29—P6 | 119.2 (3) | O5S—N2S—O6S | 120.9 (4) |
Mn4—O30—H30D | 123.6 | O5S—N2S—O4S | 120.9 (5) |
Mn4—O30—H30E | 115.6 | O6S—N2S—O4S | 118.2 (4) |
| | | |
C2—S1—O1—Mn1 | 17.4 (3) | O15—Mn2—O16—P5 | −39.7 (8) |
C1—S1—O1—Mn1 | −86.1 (3) | O2—Mn2—O16—P5 | 131.1 (7) |
C2—S1—O1—Mn2 | −150.7 (2) | O1—Mn2—O16—P5 | 136.8 (8) |
C1—S1—O1—Mn2 | 105.8 (2) | O15—P4—O17—Mn3 | 42.0 (8) |
O4—Mn1—O1—S1 | −135.1 (4) | O18—P4—O17—Mn3 | 168.5 (7) |
O3—Mn1—O1—S1 | 30.9 (3) | O19—P4—O17—Mn3 | −83.2 (7) |
O5—Mn1—O1—S1 | 125.1 (3) | O20—Mn3—O17—P4 | −86.5 (8) |
O6—Mn1—O1—S1 | −59.8 (3) | O25—Mn3—O17—P4 | 5.4 (7) |
O2—Mn1—O1—S1 | −145.0 (3) | O26—Mn3—O17—P4 | 177.7 (7) |
O4—Mn1—O1—Mn2 | 34.1 (4) | O23—Mn3—O17—P4 | 107.0 (7) |
O3—Mn1—O1—Mn2 | −159.97 (12) | O24—Mn3—O17—P4 | 93.9 (7) |
O5—Mn1—O1—Mn2 | −65.77 (12) | O17—P4—O18—C14 | −70.0 (3) |
O6—Mn1—O1—Mn2 | 109.33 (12) | O15—P4—O18—C14 | 61.3 (3) |
O2—Mn1—O1—Mn2 | 24.19 (11) | O19—P4—O18—C14 | 177.8 (3) |
O16—Mn2—O1—S1 | −29.98 (19) | O17—P4—O19—C13 | −178.6 (3) |
O11—Mn2—O1—S1 | −121.57 (19) | O15—P4—O19—C13 | 51.9 (4) |
O14—Mn2—O1—S1 | 60.21 (19) | O18—P4—O19—C13 | −63.6 (3) |
O15—Mn2—O1—S1 | 135.4 (4) | O16—P5—O20—Mn3 | 45.2 (3) |
O2—Mn2—O1—S1 | 147.8 (2) | O22—P5—O20—Mn3 | −80.1 (3) |
O16—Mn2—O1—Mn1 | 158.28 (13) | O21—P5—O20—Mn3 | 166.2 (2) |
O11—Mn2—O1—Mn1 | 66.69 (13) | O17—Mn3—O20—P5 | 1.5 (3) |
O14—Mn2—O1—Mn1 | −111.52 (13) | O25—Mn3—O20—P5 | −89.6 (2) |
O15—Mn2—O1—Mn1 | −36.3 (5) | O26—Mn3—O20—P5 | 92.2 (2) |
O2—Mn2—O1—Mn1 | −23.95 (11) | O23—Mn3—O20—P5 | 178.0 (2) |
C3—S2—O2—Mn1 | −156.4 (2) | O24—Mn3—O20—P5 | 180.0 (3) |
C4—S2—O2—Mn1 | 99.7 (2) | O16—P5—O21—C16 | 176.6 (3) |
C3—S2—O2—Mn2 | 45.7 (3) | O20—P5—O21—C16 | 47.0 (4) |
C4—S2—O2—Mn2 | −58.3 (3) | O22—P5—O21—C16 | −65.7 (4) |
O4—Mn1—O2—S2 | −5.18 (19) | O16—P5—O22—C15 | 38.7 (4) |
O3—Mn1—O2—S2 | 153.1 (5) | O20—P5—O22—C15 | 169.0 (3) |
O5—Mn1—O2—S2 | −98.42 (19) | O21—P5—O22—C15 | −74.4 (4) |
O1—Mn1—O2—S2 | 172.0 (2) | C17—S4—O23—Mn3 | 81.6 (3) |
O6—Mn1—O2—S2 | 81.89 (19) | C18—S4—O23—Mn3 | −21.6 (3) |
O4—Mn1—O2—Mn2 | 158.52 (12) | C17—S4—O23—Mn4 | −100.3 (2) |
O3—Mn1—O2—Mn2 | −43.2 (6) | C18—S4—O23—Mn4 | 156.57 (19) |
O5—Mn1—O2—Mn2 | 65.28 (12) | O17—Mn3—O23—S4 | 139.7 (4) |
O1—Mn1—O2—Mn2 | −24.27 (10) | O20—Mn3—O23—S4 | −27.1 (3) |
O6—Mn1—O2—Mn2 | −114.41 (12) | O25—Mn3—O23—S4 | −118.9 (3) |
O16—Mn2—O2—S2 | −169.8 (2) | O26—Mn3—O23—S4 | 68.5 (3) |
O11—Mn2—O2—S2 | 94.0 (2) | O24—Mn3—O23—S4 | 153.5 (3) |
O14—Mn2—O2—S2 | −89.4 (2) | O17—Mn3—O23—Mn4 | −38.7 (5) |
O15—Mn2—O2—S2 | 1.2 (2) | O20—Mn3—O23—Mn4 | 154.55 (12) |
O1—Mn2—O2—S2 | −175.9 (3) | O25—Mn3—O23—Mn4 | 62.75 (12) |
O16—Mn2—O2—Mn1 | 29.8 (4) | O26—Mn3—O23—Mn4 | −109.88 (12) |
O11—Mn2—O2—Mn1 | −66.32 (12) | O24—Mn3—O23—Mn4 | −24.90 (10) |
O14—Mn2—O2—Mn1 | 110.23 (13) | O32—Mn4—O23—S4 | 21.61 (18) |
O15—Mn2—O2—Mn1 | −159.17 (12) | O27—Mn4—O23—S4 | 115.50 (18) |
O1—Mn2—O2—Mn1 | 23.73 (10) | O31—Mn4—O23—S4 | −145.4 (5) |
O32i—P1—O3—Mn1 | −30.8 (4) | O30—Mn4—O23—S4 | −69.13 (18) |
O8—P1—O3—Mn1 | 95.3 (3) | O24—Mn4—O23—S4 | −153.9 (2) |
O7—P1—O3—Mn1 | −152.1 (2) | O32—Mn4—O23—Mn3 | −159.66 (12) |
O4—Mn1—O3—P1 | −20.4 (3) | O27—Mn4—O23—Mn3 | −65.77 (12) |
O5—Mn1—O3—P1 | 73.7 (3) | O31—Mn4—O23—Mn3 | 33.4 (6) |
O1—Mn1—O3—P1 | 163.6 (3) | O30—Mn4—O23—Mn3 | 109.60 (12) |
O6—Mn1—O3—P1 | −107.7 (3) | O24—Mn4—O23—Mn3 | 24.86 (10) |
O2—Mn1—O3—P1 | −178.3 (4) | C20—S5—O24—Mn3 | 163.8 (2) |
O31i—P2—O4—Mn1 | −38.0 (8) | C19—S5—O24—Mn3 | −93.1 (2) |
O9—P2—O4—Mn1 | 87.4 (7) | C20—S5—O24—Mn4 | −45.2 (3) |
O10—P2—O4—Mn1 | −164.1 (7) | C19—S5—O24—Mn4 | 57.9 (3) |
O3—Mn1—O4—P2 | 87.5 (7) | O17—Mn3—O24—S5 | −0.42 (19) |
O5—Mn1—O4—P2 | −7.4 (7) | O20—Mn3—O24—S5 | −178.9 (4) |
O1—Mn1—O4—P2 | −106.7 (8) | O25—Mn3—O24—S5 | 90.25 (19) |
O6—Mn1—O4—P2 | 177.9 (7) | O26—Mn3—O24—S5 | −89.53 (19) |
O2—Mn1—O4—P2 | −97.3 (7) | O23—Mn3—O24—S5 | −176.8 (2) |
O11—P3—O5—Mn1 | 42.2 (3) | O17—Mn3—O24—Mn4 | −158.18 (12) |
O13—P3—O5—Mn1 | 168.7 (2) | O20—Mn3—O24—Mn4 | 23.4 (5) |
O12—P3—O5—Mn1 | −81.9 (2) | O25—Mn3—O24—Mn4 | −67.51 (12) |
O4—Mn1—O5—P3 | −149.0 (2) | O26—Mn3—O24—Mn4 | 112.71 (12) |
O3—Mn1—O5—P3 | 110.6 (2) | O23—Mn3—O24—Mn4 | 25.45 (11) |
O1—Mn1—O5—P3 | 14.8 (2) | O32—Mn4—O24—S5 | 169.8 (2) |
O2—Mn1—O5—P3 | −57.2 (2) | O27—Mn4—O24—S5 | −87.6 (2) |
C12—S3—O6—Mn1 | −150.4 (2) | O31—Mn4—O24—S5 | 2.3 (2) |
C11—S3—O6—Mn1 | 106.0 (2) | O30—Mn4—O24—S5 | 90.1 (2) |
O4—Mn1—O6—S3 | −39.80 (19) | O23—Mn4—O24—S5 | −179.4 (2) |
O3—Mn1—O6—S3 | 60.35 (19) | O32—Mn4—O24—Mn3 | −35.7 (3) |
O1—Mn1—O6—S3 | 156.15 (18) | O27—Mn4—O24—Mn3 | 67.00 (12) |
O2—Mn1—O6—S3 | −131.79 (19) | O31—Mn4—O24—Mn3 | 156.86 (11) |
O32i—P1—O7—C5 | −169.2 (3) | O30—Mn4—O24—Mn3 | −115.33 (12) |
O3—P1—O7—C5 | −39.0 (4) | O23—Mn4—O24—Mn3 | −24.83 (10) |
O8—P1—O7—C5 | 73.6 (4) | O27—P6—O25—Mn3 | −42.9 (3) |
O32i—P1—O8—C6 | −30.5 (4) | O28—P6—O25—Mn3 | 80.4 (2) |
O3—P1—O8—C6 | −162.1 (4) | O29—P6—O25—Mn3 | −169.89 (19) |
O7—P1—O8—C6 | 82.6 (4) | O17—Mn3—O25—P6 | 152.8 (2) |
O4—P2—O9—C8 | 174.1 (3) | O20—Mn3—O25—P6 | −104.9 (2) |
O31i—P2—O9—C8 | −56.9 (4) | O23—Mn3—O25—P6 | −12.1 (2) |
O10—P2—O9—C8 | 59.3 (3) | O24—Mn3—O25—P6 | 60.1 (2) |
O4—P2—O10—C7 | 83.8 (4) | C23—S6—O26—Mn3 | −107.7 (2) |
O31i—P2—O10—C7 | −46.7 (4) | C24—S6—O26—Mn3 | 149.0 (2) |
O9—P2—O10—C7 | −164.6 (3) | O17—Mn3—O26—S6 | 38.3 (2) |
O5—P3—O11—Mn2 | −42.4 (3) | O20—Mn3—O26—S6 | −64.0 (2) |
O13—P3—O11—Mn2 | −168.2 (2) | O23—Mn3—O26—S6 | −156.3 (2) |
O12—P3—O11—Mn2 | 82.8 (3) | O24—Mn3—O26—S6 | 131.1 (2) |
O16—Mn2—O11—P3 | −102.0 (2) | O25—P6—O27—Mn4 | 38.7 (3) |
O15—Mn2—O11—P3 | 153.8 (2) | O28—P6—O27—Mn4 | −86.6 (2) |
O2—Mn2—O11—P3 | 56.6 (2) | O29—P6—O27—Mn4 | 164.17 (19) |
O1—Mn2—O11—P3 | −13.0 (2) | O32—Mn4—O27—P6 | 102.6 (2) |
O11—P3—O12—C10 | −173.2 (3) | O31—Mn4—O27—P6 | −151.8 (2) |
O5—P3—O12—C10 | −44.8 (4) | O24—Mn4—O27—P6 | −53.4 (2) |
O13—P3—O12—C10 | 70.6 (3) | O23—Mn4—O27—P6 | 17.0 (2) |
O11—P3—O13—C9 | 67.4 (3) | O27—P6—O28—C22 | 170.0 (3) |
O5—P3—O13—C9 | −62.1 (3) | O25—P6—O28—C22 | 41.7 (4) |
O12—P3—O13—C9 | −178.3 (3) | O29—P6—O28—C22 | −73.2 (3) |
O17—P4—O15—Mn2 | 20.1 (3) | O27—P6—O29—C21 | −72.4 (3) |
O18—P4—O15—Mn2 | −106.9 (3) | O25—P6—O29—C21 | 57.1 (3) |
O19—P4—O15—Mn2 | 143.2 (2) | O28—P6—O29—C21 | 173.9 (3) |
O16—Mn2—O15—P4 | 12.5 (3) | O32—Mn4—O31—P2ii | −12.3 (3) |
O11—Mn2—O15—P4 | 104.8 (3) | O27—Mn4—O31—P2ii | −106.5 (3) |
O14—Mn2—O15—P4 | −77.9 (3) | O30—Mn4—O31—P2ii | 77.9 (3) |
O2—Mn2—O15—P4 | −164.1 (3) | O24—Mn4—O31—P2ii | 162.3 (2) |
O1—Mn2—O15—P4 | −152.5 (4) | O23—Mn4—O31—P2ii | 154.2 (4) |
O20—P5—O16—Mn2 | −20.6 (9) | O27—Mn4—O32—P1ii | 95.6 (7) |
O22—P5—O16—Mn2 | 101.5 (8) | O31—Mn4—O32—P1ii | 4.8 (7) |
O21—P5—O16—Mn2 | −144.4 (7) | O30—Mn4—O32—P1ii | −84.0 (7) |
O11—Mn2—O16—P5 | −132.9 (8) | O24—Mn4—O32—P1ii | −162.3 (5) |
O14—Mn2—O16—P5 | 51.4 (8) | O23—Mn4—O32—P1ii | −172.6 (7) |
Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O14—H14D···O25 | 0.85 | 1.90 | 2.752 (4) | 178 |
O14—H14E···O1W | 0.85 | 1.90 | 2.698 (5) | 156 |
O30—H30D···O2W | 0.85 | 1.93 | 2.724 (4) | 156 |
O30—H30E···O5ii | 0.85 | 1.92 | 2.761 (4) | 168 |
O1W—H1W1···O2S | 0.85 | 1.98 | 2.766 (5) | 153 |
O1W—H1W2···O6 | 0.85 | 2.06 | 2.845 (4) | 154 |
O2W—H2W1···O6S | 0.85 | 1.99 | 2.770 (5) | 152 |
O2W—H2W2···O26 | 0.85 | 1.99 | 2.837 (4) | 177 |
Symmetry code: (ii) x−1, y, z. |