Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806023725/bt2113sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806023725/bt2113Isup2.hkl |
CCDC reference: 613601
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Mn(C7H4O5S)(C12H8N2)2(H2O)]·4H2O | F(000) = 2920 |
Mr = 705.59 | Dx = 1.455 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 3934 reflections |
a = 33.549 (7) Å | θ = 2.6–23.4° |
b = 8.1406 (15) Å | µ = 0.54 mm−1 |
c = 23.584 (4) Å | T = 295 K |
β = 90.032 (8)° | Plate, pale yellow |
V = 6441 (2) Å3 | 0.33 × 0.21 × 0.14 mm |
Z = 8 |
Bruker APEX area-detector diffractometer | 5733 independent reflections |
Radiation source: fine-focus sealed tube | 5039 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.033 |
φ and ω scans | θmax = 25.1°, θmin = 1.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −40→39 |
Tmin = 0.843, Tmax = 0.929 | k = −9→9 |
16479 measured reflections | l = −28→14 |
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)] = 0.065 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.145 | H-atom parameters constrained |
S = 1.16 | w = 1/[σ2(Fo2) + (0.0531P)2 + 13.5505P] where P = (Fo2 + 2Fc2)/3 |
5733 reflections | (Δ/σ)max < 0.001 |
454 parameters | Δρmax = 0.43 e Å−3 |
19 restraints | Δρmin = −0.48 e Å−3 |
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 | 0.117290 (14) | 0.30348 (6) | 1.02202 (2) | 0.03239 (17) | |
S1 | 0.12453 (4) | 0.51710 (14) | 0.73898 (4) | 0.0556 (3) | |
N1 | 0.17516 (8) | 0.1927 (3) | 0.98701 (12) | 0.0356 (6) | |
N2 | 0.13625 (8) | 0.1074 (4) | 1.08331 (12) | 0.0372 (7) | |
N3 | 0.07779 (8) | 0.1683 (4) | 0.96005 (13) | 0.0405 (7) | |
N4 | 0.05381 (8) | 0.3322 (4) | 1.05377 (12) | 0.0395 (7) | |
O1 | 0.12094 (7) | 0.4887 (3) | 0.96059 (9) | 0.0398 (6) | |
O2 | 0.15401 (9) | 0.7022 (3) | 0.99596 (10) | 0.0544 (7) | |
O3 | 0.12558 (16) | 0.3510 (4) | 0.75880 (14) | 0.1101 (16) | |
O4 | 0.08577 (12) | 0.5719 (7) | 0.72540 (18) | 0.131 (2) | |
O5 | 0.15256 (11) | 0.5430 (5) | 0.69360 (12) | 0.0845 (11) | |
O6 | 0.14234 (11) | 0.4839 (4) | 1.07932 (11) | 0.0625 (8) | |
O7 | 0.03876 (18) | 0.2087 (9) | 0.7263 (3) | 0.155 (2) | |
O8 | 0.03920 (15) | 0.8689 (7) | 0.7314 (2) | 0.1270 (17) | |
O9 | 0.2190 (2) | 0.3008 (9) | 0.7855 (4) | 0.204 (3) | |
O10 | 0.23597 (17) | 0.5345 (14) | 0.7171 (3) | 0.239 (4) | |
C1 | 0.19416 (11) | 0.2339 (5) | 0.93948 (16) | 0.0425 (9) | |
H1 | 0.1822 | 0.3097 | 0.9154 | 0.051* | |
C2 | 0.23102 (11) | 0.1690 (5) | 0.92414 (18) | 0.0491 (10) | |
H2 | 0.2432 | 0.2008 | 0.8905 | 0.059* | |
C3 | 0.24894 (11) | 0.0586 (5) | 0.95910 (19) | 0.0521 (11) | |
H3 | 0.2736 | 0.0143 | 0.9495 | 0.063* | |
C4 | 0.23013 (10) | 0.0114 (4) | 1.00985 (17) | 0.0427 (9) | |
C5 | 0.24728 (12) | −0.1012 (5) | 1.0495 (2) | 0.0559 (11) | |
H5 | 0.2722 | −0.1463 | 1.0421 | 0.067* | |
C6 | 0.22808 (14) | −0.1428 (5) | 1.0971 (2) | 0.0600 (12) | |
H6 | 0.2398 | −0.2171 | 1.1219 | 0.072* | |
C7 | 0.18999 (12) | −0.0760 (5) | 1.11041 (17) | 0.0464 (9) | |
C8 | 0.16832 (14) | −0.1183 (5) | 1.15883 (19) | 0.0613 (12) | |
H8 | 0.1787 | −0.1939 | 1.1844 | 0.074* | |
C9 | 0.13208 (14) | −0.0492 (5) | 1.16860 (18) | 0.0598 (11) | |
H9 | 0.1174 | −0.0779 | 1.2006 | 0.072* | |
C10 | 0.11734 (12) | 0.0644 (5) | 1.13033 (16) | 0.0470 (9) | |
H10 | 0.0929 | 0.1131 | 1.1380 | 0.056* | |
C11 | 0.19283 (9) | 0.0814 (4) | 1.02154 (14) | 0.0346 (8) | |
C12 | 0.17241 (10) | 0.0367 (4) | 1.07275 (15) | 0.0371 (8) | |
C13 | 0.08938 (13) | 0.0895 (5) | 0.91395 (18) | 0.0567 (11) | |
H13 | 0.1166 | 0.0757 | 0.9081 | 0.068* | |
C14 | 0.06338 (15) | 0.0262 (6) | 0.8738 (2) | 0.0712 (14) | |
H14 | 0.0731 | −0.0292 | 0.8422 | 0.085* | |
C15 | 0.02370 (15) | 0.0465 (6) | 0.8814 (2) | 0.0686 (13) | |
H15 | 0.0058 | 0.0052 | 0.8548 | 0.082* | |
C16 | 0.00969 (11) | 0.1298 (5) | 0.92935 (18) | 0.0496 (10) | |
C17 | −0.03159 (13) | 0.1576 (6) | 0.9405 (2) | 0.0653 (13) | |
H17 | −0.0505 | 0.1185 | 0.9151 | 0.078* | |
C18 | −0.04351 (12) | 0.2383 (6) | 0.9867 (2) | 0.0643 (13) | |
H18 | −0.0706 | 0.2548 | 0.9925 | 0.077* | |
C19 | −0.01569 (11) | 0.3001 (5) | 1.02750 (19) | 0.0497 (10) | |
C20 | −0.02620 (13) | 0.3867 (6) | 1.0766 (2) | 0.0622 (12) | |
H20 | −0.0529 | 0.4073 | 1.0845 | 0.075* | |
C21 | 0.00216 (13) | 0.4400 (6) | 1.1125 (2) | 0.0640 (12) | |
H21 | −0.0048 | 0.4955 | 1.1455 | 0.077* | |
C22 | 0.04218 (12) | 0.4114 (5) | 1.09981 (17) | 0.0536 (10) | |
H22 | 0.0615 | 0.4497 | 1.1248 | 0.064* | |
C23 | 0.03797 (10) | 0.1883 (4) | 0.96794 (15) | 0.0389 (8) | |
C24 | 0.02550 (10) | 0.2749 (4) | 1.01791 (15) | 0.0378 (8) | |
C25 | 0.14057 (9) | 0.6207 (4) | 0.95620 (13) | 0.0315 (7) | |
C26 | 0.14758 (9) | 0.6790 (4) | 0.89644 (13) | 0.0309 (7) | |
C27 | 0.13416 (9) | 0.5877 (4) | 0.85069 (13) | 0.0327 (7) | |
H27 | 0.1200 | 0.4911 | 0.8568 | 0.039* | |
C28 | 0.14165 (10) | 0.6393 (4) | 0.79632 (14) | 0.0371 (8) | |
C29 | 0.16225 (12) | 0.7823 (5) | 0.78641 (16) | 0.0500 (10) | |
H29 | 0.1670 | 0.8169 | 0.7495 | 0.060* | |
C30 | 0.17578 (13) | 0.8739 (5) | 0.83149 (16) | 0.0534 (10) | |
H30 | 0.1899 | 0.9705 | 0.8250 | 0.064* | |
C31 | 0.16857 (10) | 0.8229 (4) | 0.88619 (15) | 0.0396 (8) | |
H31 | 0.1778 | 0.8853 | 0.9165 | 0.047* | |
H6B | 0.1481 (14) | 0.572 (3) | 1.0623 (14) | 0.080* | |
H6A | 0.1442 (14) | 0.498 (5) | 1.1147 (5) | 0.080* | |
H7A | 0.0324 (2) | 0.298 (3) | 0.7433 (18) | 0.080* | |
H7B | 0.0556 (14) | 0.160 (5) | 0.7479 (17) | 0.080* | |
H8A | 0.0582 (11) | 0.803 (5) | 0.7236 (16) | 0.080* | |
H8B | 0.03110 (19) | 0.844 (6) | 0.7646 (5) | 0.080* | |
H9A | 0.2324 (10) | 0.214 (3) | 0.7790 (18) | 0.080* | |
H9B | 0.1946 (4) | 0.279 (5) | 0.787 (3) | 0.080* | |
H10A | 0.2111 (5) | 0.545 (5) | 0.7095 (15) | 0.080* | |
H10B | 0.2457 (4) | 0.474 (4) | 0.6915 (15) | 0.080* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0302 (3) | 0.0381 (3) | 0.0289 (3) | 0.0009 (2) | −0.0014 (2) | 0.0025 (2) |
S1 | 0.0716 (7) | 0.0638 (7) | 0.0315 (5) | −0.0038 (5) | −0.0061 (5) | −0.0134 (5) |
N1 | 0.0338 (15) | 0.0380 (16) | 0.0349 (15) | −0.0019 (12) | −0.0007 (12) | −0.0044 (13) |
N2 | 0.0367 (16) | 0.0374 (16) | 0.0374 (16) | −0.0022 (13) | −0.0011 (13) | 0.0040 (13) |
N3 | 0.0384 (16) | 0.0407 (17) | 0.0425 (17) | 0.0015 (13) | −0.0001 (13) | −0.0008 (14) |
N4 | 0.0395 (16) | 0.0418 (17) | 0.0372 (16) | 0.0035 (13) | 0.0029 (13) | 0.0034 (14) |
O1 | 0.0478 (14) | 0.0410 (14) | 0.0305 (13) | −0.0092 (11) | −0.0053 (11) | 0.0073 (11) |
O2 | 0.0781 (19) | 0.0586 (17) | 0.0264 (13) | −0.0230 (15) | −0.0053 (13) | −0.0066 (12) |
O3 | 0.221 (5) | 0.062 (2) | 0.0476 (19) | −0.034 (3) | 0.004 (2) | −0.0203 (17) |
O4 | 0.084 (3) | 0.197 (5) | 0.111 (3) | 0.034 (3) | −0.052 (2) | −0.085 (3) |
O5 | 0.107 (3) | 0.118 (3) | 0.0289 (15) | −0.017 (2) | 0.0063 (16) | −0.0165 (17) |
O6 | 0.105 (2) | 0.0543 (18) | 0.0282 (14) | −0.0225 (17) | −0.0120 (16) | 0.0019 (13) |
O7 | 0.128 (5) | 0.150 (5) | 0.186 (6) | −0.043 (4) | −0.008 (4) | −0.019 (5) |
O8 | 0.114 (4) | 0.127 (4) | 0.141 (4) | 0.017 (3) | 0.026 (3) | −0.010 (3) |
O9 | 0.193 (7) | 0.219 (8) | 0.201 (7) | 0.079 (6) | −0.052 (7) | 0.005 (6) |
O10 | 0.102 (4) | 0.399 (13) | 0.216 (8) | 0.062 (6) | 0.078 (5) | 0.003 (8) |
C1 | 0.044 (2) | 0.042 (2) | 0.041 (2) | −0.0058 (17) | 0.0053 (17) | −0.0077 (17) |
C2 | 0.045 (2) | 0.051 (2) | 0.052 (2) | −0.0118 (19) | 0.0144 (19) | −0.018 (2) |
C3 | 0.034 (2) | 0.051 (2) | 0.071 (3) | −0.0041 (18) | 0.006 (2) | −0.030 (2) |
C4 | 0.0326 (18) | 0.038 (2) | 0.058 (2) | 0.0016 (15) | −0.0067 (17) | −0.0181 (18) |
C5 | 0.040 (2) | 0.048 (2) | 0.080 (3) | 0.0150 (18) | −0.019 (2) | −0.017 (2) |
C6 | 0.068 (3) | 0.046 (2) | 0.066 (3) | 0.018 (2) | −0.024 (2) | −0.005 (2) |
C7 | 0.051 (2) | 0.034 (2) | 0.053 (2) | 0.0020 (17) | −0.0151 (19) | 0.0006 (18) |
C8 | 0.083 (3) | 0.047 (2) | 0.054 (3) | 0.001 (2) | −0.018 (2) | 0.016 (2) |
C9 | 0.075 (3) | 0.057 (3) | 0.047 (2) | −0.007 (2) | 0.003 (2) | 0.017 (2) |
C10 | 0.048 (2) | 0.049 (2) | 0.043 (2) | −0.0059 (18) | 0.0023 (18) | 0.0066 (18) |
C11 | 0.0301 (17) | 0.0330 (18) | 0.0407 (19) | −0.0027 (14) | −0.0059 (15) | −0.0092 (15) |
C12 | 0.0391 (19) | 0.0295 (18) | 0.043 (2) | −0.0029 (14) | −0.0085 (16) | −0.0057 (15) |
C13 | 0.053 (2) | 0.062 (3) | 0.055 (3) | 0.002 (2) | −0.003 (2) | −0.018 (2) |
C14 | 0.075 (3) | 0.079 (3) | 0.060 (3) | 0.004 (3) | −0.007 (2) | −0.029 (3) |
C15 | 0.078 (3) | 0.064 (3) | 0.064 (3) | −0.005 (2) | −0.030 (3) | −0.013 (2) |
C16 | 0.043 (2) | 0.044 (2) | 0.062 (3) | −0.0028 (17) | −0.0168 (19) | 0.006 (2) |
C17 | 0.047 (2) | 0.059 (3) | 0.090 (4) | −0.007 (2) | −0.026 (2) | −0.004 (3) |
C18 | 0.032 (2) | 0.062 (3) | 0.099 (4) | 0.002 (2) | −0.012 (2) | 0.011 (3) |
C19 | 0.039 (2) | 0.041 (2) | 0.069 (3) | 0.0045 (17) | 0.0038 (19) | 0.015 (2) |
C20 | 0.039 (2) | 0.066 (3) | 0.081 (3) | 0.011 (2) | 0.017 (2) | 0.008 (3) |
C21 | 0.061 (3) | 0.075 (3) | 0.057 (3) | 0.018 (2) | 0.017 (2) | −0.001 (2) |
C22 | 0.054 (2) | 0.064 (3) | 0.043 (2) | 0.008 (2) | 0.0021 (19) | 0.000 (2) |
C23 | 0.0391 (19) | 0.0319 (18) | 0.046 (2) | −0.0004 (15) | −0.0058 (16) | 0.0073 (16) |
C24 | 0.0333 (18) | 0.0328 (19) | 0.047 (2) | 0.0015 (15) | −0.0026 (16) | 0.0110 (16) |
C25 | 0.0310 (17) | 0.0364 (19) | 0.0272 (17) | 0.0047 (14) | −0.0011 (14) | −0.0001 (15) |
C26 | 0.0312 (16) | 0.0330 (18) | 0.0285 (17) | 0.0047 (14) | −0.0026 (13) | −0.0013 (14) |
C27 | 0.0345 (17) | 0.0329 (18) | 0.0308 (18) | 0.0009 (14) | 0.0009 (14) | 0.0008 (14) |
C28 | 0.044 (2) | 0.040 (2) | 0.0275 (17) | 0.0022 (16) | −0.0004 (15) | −0.0027 (15) |
C29 | 0.063 (3) | 0.056 (3) | 0.0309 (19) | −0.007 (2) | 0.0015 (18) | 0.0097 (18) |
C30 | 0.070 (3) | 0.045 (2) | 0.046 (2) | −0.022 (2) | 0.002 (2) | 0.0078 (19) |
C31 | 0.047 (2) | 0.0349 (19) | 0.0370 (19) | −0.0061 (16) | −0.0049 (16) | −0.0042 (16) |
Mn1—O1 | 2.095 (2) | C6—H6 | 0.9300 |
Mn1—O6 | 2.165 (3) | C7—C8 | 1.397 (6) |
Mn1—N2 | 2.245 (3) | C7—C12 | 1.406 (5) |
Mn1—N3 | 2.258 (3) | C8—C9 | 1.359 (6) |
Mn1—N4 | 2.270 (3) | C8—H8 | 0.9300 |
Mn1—N1 | 2.295 (3) | C9—C10 | 1.383 (6) |
S1—O4 | 1.411 (4) | C9—H9 | 0.9300 |
S1—O3 | 1.431 (4) | C10—H10 | 0.9300 |
S1—O5 | 1.441 (3) | C11—C12 | 1.436 (5) |
S1—C28 | 1.774 (4) | C13—C14 | 1.386 (6) |
N1—C1 | 1.333 (4) | C13—H13 | 0.9300 |
N1—C11 | 1.354 (4) | C14—C15 | 1.354 (6) |
N2—C10 | 1.325 (4) | C14—H14 | 0.9300 |
N2—C12 | 1.366 (4) | C15—C16 | 1.401 (6) |
N3—C13 | 1.321 (5) | C15—H15 | 0.9300 |
N3—C23 | 1.358 (4) | C16—C23 | 1.398 (5) |
N4—C22 | 1.322 (5) | C16—C17 | 1.428 (6) |
N4—C24 | 1.354 (5) | C17—C18 | 1.333 (6) |
O1—C25 | 1.265 (4) | C17—H17 | 0.9300 |
O2—C25 | 1.234 (4) | C18—C19 | 1.432 (6) |
O6—H6B | 0.84 (3) | C18—H18 | 0.9300 |
O6—H6A | 0.844 (10) | C19—C20 | 1.401 (6) |
O7—H7A | 0.86 (3) | C19—C24 | 1.416 (5) |
O7—H7B | 0.86 (4) | C20—C21 | 1.344 (6) |
O8—H8A | 0.85 (4) | C20—H20 | 0.9300 |
O8—H8B | 0.854 (10) | C21—C22 | 1.395 (6) |
O9—H9A | 0.85 (3) | C21—H21 | 0.9300 |
O9—H9B | 0.840 (10) | C22—H22 | 0.9300 |
O10—H10A | 0.856 (10) | C23—C24 | 1.436 (5) |
O10—H10B | 0.85 (3) | C25—C26 | 1.506 (4) |
C1—C2 | 1.393 (5) | C26—C27 | 1.385 (4) |
C1—H1 | 0.9300 | C26—C31 | 1.388 (5) |
C2—C3 | 1.359 (6) | C27—C28 | 1.373 (5) |
C2—H2 | 0.9300 | C27—H27 | 0.9300 |
C3—C4 | 1.407 (6) | C28—C29 | 1.374 (5) |
C3—H3 | 0.9300 | C29—C30 | 1.375 (5) |
C4—C11 | 1.402 (5) | C29—H29 | 0.9300 |
C4—C5 | 1.431 (6) | C30—C31 | 1.377 (5) |
C5—C6 | 1.337 (6) | C30—H30 | 0.9300 |
C5—H5 | 0.9300 | C31—H31 | 0.9300 |
C6—C7 | 1.424 (6) | ||
O1—Mn1—O6 | 85.45 (10) | C10—C9—H9 | 120.5 |
O1—Mn1—N2 | 160.12 (10) | N2—C10—C9 | 123.5 (4) |
O6—Mn1—N2 | 88.33 (11) | N2—C10—H10 | 118.3 |
O1—Mn1—N3 | 86.42 (10) | C9—C10—H10 | 118.3 |
O6—Mn1—N3 | 164.10 (12) | N1—C11—C4 | 122.9 (3) |
N2—Mn1—N3 | 103.66 (11) | N1—C11—C12 | 117.8 (3) |
O1—Mn1—N4 | 102.08 (10) | C4—C11—C12 | 119.2 (3) |
O6—Mn1—N4 | 95.06 (12) | N2—C12—C7 | 122.1 (3) |
N2—Mn1—N4 | 97.25 (10) | N2—C12—C11 | 118.1 (3) |
N3—Mn1—N4 | 73.34 (11) | C7—C12—C11 | 119.8 (3) |
O1—Mn1—N1 | 89.09 (10) | N3—C13—C14 | 123.9 (4) |
O6—Mn1—N1 | 99.37 (12) | N3—C13—H13 | 118.1 |
N2—Mn1—N1 | 73.31 (10) | C14—C13—H13 | 118.1 |
N3—Mn1—N1 | 94.13 (10) | C15—C14—C13 | 118.9 (4) |
N4—Mn1—N1 | 162.41 (11) | C15—C14—H14 | 120.6 |
O4—S1—O3 | 113.3 (3) | C13—C14—H14 | 120.6 |
O4—S1—O5 | 112.8 (3) | C14—C15—C16 | 119.7 (4) |
O3—S1—O5 | 111.4 (2) | C14—C15—H15 | 120.1 |
O4—S1—C28 | 107.1 (2) | C16—C15—H15 | 120.1 |
O3—S1—C28 | 105.83 (19) | C23—C16—C15 | 117.6 (4) |
O5—S1—C28 | 105.84 (18) | C23—C16—C17 | 118.9 (4) |
C1—N1—C11 | 117.7 (3) | C15—C16—C17 | 123.5 (4) |
C1—N1—Mn1 | 127.5 (2) | C18—C17—C16 | 121.4 (4) |
C11—N1—Mn1 | 114.6 (2) | C18—C17—H17 | 119.3 |
C10—N2—C12 | 117.8 (3) | C16—C17—H17 | 119.3 |
C10—N2—Mn1 | 126.2 (2) | C17—C18—C19 | 121.8 (4) |
C12—N2—Mn1 | 115.7 (2) | C17—C18—H18 | 119.1 |
C13—N3—C23 | 117.4 (3) | C19—C18—H18 | 119.1 |
C13—N3—Mn1 | 126.6 (3) | C20—C19—C24 | 116.8 (4) |
C23—N3—Mn1 | 115.4 (2) | C20—C19—C18 | 124.6 (4) |
C22—N4—C24 | 118.3 (3) | C24—C19—C18 | 118.5 (4) |
C22—N4—Mn1 | 126.8 (3) | C21—C20—C19 | 120.3 (4) |
C24—N4—Mn1 | 114.6 (2) | C21—C20—H20 | 119.9 |
C25—O1—Mn1 | 134.3 (2) | C19—C20—H20 | 119.9 |
Mn1—O6—H6B | 112 (3) | C20—C21—C22 | 119.5 (4) |
Mn1—O6—H6A | 138 (3) | C20—C21—H21 | 120.3 |
H6B—O6—H6A | 110 (4) | C22—C21—H21 | 120.3 |
H7A—O7—H7B | 106 (4) | N4—C22—C21 | 122.8 (4) |
H8A—O8—H8B | 107 (4) | N4—C22—H22 | 118.6 |
H9A—O9—H9B | 110 (4) | C21—C22—H22 | 118.6 |
H10A—O10—H10B | 106.9 (17) | N3—C23—C16 | 122.5 (3) |
N1—C1—C2 | 123.2 (4) | N3—C23—C24 | 117.3 (3) |
N1—C1—H1 | 118.4 | C16—C23—C24 | 120.2 (3) |
C2—C1—H1 | 118.4 | N4—C24—C19 | 122.3 (3) |
C3—C2—C1 | 119.1 (4) | N4—C24—C23 | 118.5 (3) |
C3—C2—H2 | 120.5 | C19—C24—C23 | 119.2 (3) |
C1—C2—H2 | 120.5 | O2—C25—O1 | 125.8 (3) |
C2—C3—C4 | 119.9 (3) | O2—C25—C26 | 119.0 (3) |
C2—C3—H3 | 120.1 | O1—C25—C26 | 115.2 (3) |
C4—C3—H3 | 120.1 | C27—C26—C31 | 118.8 (3) |
C11—C4—C3 | 117.2 (4) | C27—C26—C25 | 120.6 (3) |
C11—C4—C5 | 119.4 (4) | C31—C26—C25 | 120.6 (3) |
C3—C4—C5 | 123.5 (4) | C28—C27—C26 | 120.3 (3) |
C6—C5—C4 | 121.1 (4) | C28—C27—H27 | 119.9 |
C6—C5—H5 | 119.4 | C26—C27—H27 | 119.9 |
C4—C5—H5 | 119.4 | C27—C28—C29 | 120.7 (3) |
C5—C6—C7 | 121.4 (4) | C27—C28—S1 | 118.8 (3) |
C5—C6—H6 | 119.3 | C29—C28—S1 | 120.5 (3) |
C7—C6—H6 | 119.3 | C28—C29—C30 | 119.6 (3) |
C8—C7—C12 | 117.3 (4) | C28—C29—H29 | 120.2 |
C8—C7—C6 | 123.6 (4) | C30—C29—H29 | 120.2 |
C12—C7—C6 | 119.1 (4) | C29—C30—C31 | 120.2 (4) |
C9—C8—C7 | 120.2 (4) | C29—C30—H30 | 119.9 |
C9—C8—H8 | 119.9 | C31—C30—H30 | 119.9 |
C7—C8—H8 | 119.9 | C30—C31—C26 | 120.5 (3) |
C8—C9—C10 | 119.0 (4) | C30—C31—H31 | 119.8 |
C8—C9—H9 | 120.5 | C26—C31—H31 | 119.8 |
O1—Mn1—N1—C1 | −9.9 (3) | Mn1—N2—C12—C7 | 173.6 (3) |
O6—Mn1—N1—C1 | −95.1 (3) | C10—N2—C12—C11 | 179.3 (3) |
N2—Mn1—N1—C1 | 179.5 (3) | Mn1—N2—C12—C11 | −5.9 (4) |
N3—Mn1—N1—C1 | 76.5 (3) | C8—C7—C12—N2 | 2.2 (5) |
N4—Mn1—N1—C1 | 120.1 (4) | C6—C7—C12—N2 | −179.0 (3) |
O1—Mn1—N1—C11 | 165.0 (2) | C8—C7—C12—C11 | −178.4 (3) |
O6—Mn1—N1—C11 | 79.8 (2) | C6—C7—C12—C11 | 0.4 (5) |
N2—Mn1—N1—C11 | −5.6 (2) | N1—C11—C12—N2 | 0.7 (4) |
N3—Mn1—N1—C11 | −108.6 (2) | C4—C11—C12—N2 | 179.6 (3) |
N4—Mn1—N1—C11 | −65.0 (4) | N1—C11—C12—C7 | −178.8 (3) |
O1—Mn1—N2—C10 | 151.7 (3) | C4—C11—C12—C7 | 0.1 (5) |
O6—Mn1—N2—C10 | 80.0 (3) | C23—N3—C13—C14 | −0.3 (6) |
N3—Mn1—N2—C10 | −89.4 (3) | Mn1—N3—C13—C14 | −171.6 (4) |
N4—Mn1—N2—C10 | −14.9 (3) | N3—C13—C14—C15 | 0.6 (8) |
N1—Mn1—N2—C10 | −179.7 (3) | C13—C14—C15—C16 | −0.2 (8) |
O1—Mn1—N2—C12 | −22.6 (4) | C14—C15—C16—C23 | −0.3 (7) |
O6—Mn1—N2—C12 | −94.3 (2) | C14—C15—C16—C17 | 179.6 (5) |
N3—Mn1—N2—C12 | 96.3 (2) | C23—C16—C17—C18 | 0.3 (7) |
N4—Mn1—N2—C12 | 170.8 (2) | C15—C16—C17—C18 | −179.7 (5) |
N1—Mn1—N2—C12 | 6.0 (2) | C16—C17—C18—C19 | −0.5 (7) |
O1—Mn1—N3—C13 | 75.6 (3) | C17—C18—C19—C20 | 179.6 (4) |
O6—Mn1—N3—C13 | 134.9 (4) | C17—C18—C19—C24 | 0.4 (6) |
N2—Mn1—N3—C13 | −87.1 (3) | C24—C19—C20—C21 | −0.8 (6) |
N4—Mn1—N3—C13 | 179.3 (4) | C18—C19—C20—C21 | −180.0 (4) |
N1—Mn1—N3—C13 | −13.3 (3) | C19—C20—C21—C22 | 1.3 (7) |
O1—Mn1—N3—C23 | −95.9 (2) | C24—N4—C22—C21 | −0.8 (6) |
O6—Mn1—N3—C23 | −36.6 (5) | Mn1—N4—C22—C21 | 171.9 (3) |
N2—Mn1—N3—C23 | 101.4 (2) | C20—C21—C22—N4 | −0.5 (7) |
N4—Mn1—N3—C23 | 7.8 (2) | C13—N3—C23—C16 | −0.3 (5) |
N1—Mn1—N3—C23 | 175.2 (2) | Mn1—N3—C23—C16 | 172.0 (3) |
O1—Mn1—N4—C22 | −98.0 (3) | C13—N3—C23—C24 | −179.6 (3) |
O6—Mn1—N4—C22 | −11.6 (3) | Mn1—N3—C23—C24 | −7.3 (4) |
N2—Mn1—N4—C22 | 77.4 (3) | C15—C16—C23—N3 | 0.6 (6) |
N3—Mn1—N4—C22 | 179.5 (3) | C17—C16—C23—N3 | −179.3 (4) |
N1—Mn1—N4—C22 | 133.5 (4) | C15—C16—C23—C24 | 179.9 (4) |
O1—Mn1—N4—C24 | 75.0 (2) | C17—C16—C23—C24 | −0.1 (5) |
O6—Mn1—N4—C24 | 161.4 (2) | C22—N4—C24—C19 | 1.4 (5) |
N2—Mn1—N4—C24 | −109.6 (2) | Mn1—N4—C24—C19 | −172.3 (3) |
N3—Mn1—N4—C24 | −7.5 (2) | C22—N4—C24—C23 | −179.8 (3) |
N1—Mn1—N4—C24 | −53.5 (5) | Mn1—N4—C24—C23 | 6.6 (4) |
O6—Mn1—O1—C25 | 19.6 (3) | C20—C19—C24—N4 | −0.6 (5) |
N2—Mn1—O1—C25 | −52.6 (5) | C18—C19—C24—N4 | 178.7 (3) |
N3—Mn1—O1—C25 | −174.1 (3) | C20—C19—C24—C23 | −179.4 (3) |
N4—Mn1—O1—C25 | 113.8 (3) | C18—C19—C24—C23 | −0.2 (5) |
N1—Mn1—O1—C25 | −79.9 (3) | N3—C23—C24—N4 | 0.4 (5) |
C11—N1—C1—C2 | −0.4 (5) | C16—C23—C24—N4 | −178.9 (3) |
Mn1—N1—C1—C2 | 174.4 (3) | N3—C23—C24—C19 | 179.3 (3) |
N1—C1—C2—C3 | −0.3 (6) | C16—C23—C24—C19 | 0.0 (5) |
C1—C2—C3—C4 | 0.1 (5) | Mn1—O1—C25—O2 | −25.0 (5) |
C2—C3—C4—C11 | 0.7 (5) | Mn1—O1—C25—C26 | 154.9 (2) |
C2—C3—C4—C5 | −178.6 (4) | O2—C25—C26—C27 | 177.7 (3) |
C11—C4—C5—C6 | 1.1 (6) | O1—C25—C26—C27 | −2.1 (4) |
C3—C4—C5—C6 | −179.6 (4) | O2—C25—C26—C31 | −0.5 (5) |
C4—C5—C6—C7 | −0.5 (6) | O1—C25—C26—C31 | 179.7 (3) |
C5—C6—C7—C8 | 178.5 (4) | C31—C26—C27—C28 | 0.1 (5) |
C5—C6—C7—C12 | −0.2 (6) | C25—C26—C27—C28 | −178.1 (3) |
C12—C7—C8—C9 | −1.2 (6) | C26—C27—C28—C29 | −0.5 (5) |
C6—C7—C8—C9 | −179.9 (4) | C26—C27—C28—S1 | 179.1 (2) |
C7—C8—C9—C10 | −0.7 (7) | O4—S1—C28—C27 | 89.9 (4) |
C12—N2—C10—C9 | −0.8 (6) | O3—S1—C28—C27 | −31.3 (4) |
Mn1—N2—C10—C9 | −175.0 (3) | O5—S1—C28—C27 | −149.6 (3) |
C8—C9—C10—N2 | 1.8 (7) | O4—S1—C28—C29 | −90.5 (4) |
C1—N1—C11—C4 | 1.2 (5) | O3—S1—C28—C29 | 148.3 (4) |
Mn1—N1—C11—C4 | −174.2 (3) | O5—S1—C28—C29 | 30.0 (4) |
C1—N1—C11—C12 | −179.9 (3) | C27—C28—C29—C30 | 0.6 (6) |
Mn1—N1—C11—C12 | 4.7 (4) | S1—C28—C29—C30 | −179.0 (3) |
C3—C4—C11—N1 | −1.4 (5) | C28—C29—C30—C31 | −0.3 (6) |
C5—C4—C11—N1 | 178.0 (3) | C29—C30—C31—C26 | −0.1 (6) |
C3—C4—C11—C12 | 179.8 (3) | C27—C26—C31—C30 | 0.2 (5) |
C5—C4—C11—C12 | −0.9 (5) | C25—C26—C31—C30 | 178.4 (3) |
C10—N2—C12—C7 | −1.2 (5) |