Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806053712/bi2108sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806053712/bi2108Isup2.hkl |
CCDC reference: 608578
Data collection: SMART-NT (Bruker, 1998); cell refinement: SAINT-NT (Bruker, 1998; data reduction: SAINT-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT (Bruker, 1998; software used to prepare material for publication: SHELXTL-NT.
[Mn(C21H24N6)2](C7H7O3S)2·2H2O | Z = 1 |
Mr = 1154.27 | F(000) = 607 |
Triclinic, P1 | Dx = 1.380 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.481 (3) Å | Cell parameters from 1774 reflections |
b = 11.635 (3) Å | θ = 2.2–22.0° |
c = 13.170 (3) Å | µ = 0.38 mm−1 |
α = 64.764 (4)° | T = 293 K |
β = 88.190 (5)° | Block, colourless |
γ = 63.025 (4)° | 0.30 × 0.20 × 0.18 mm |
V = 1389.4 (6) Å3 |
Bruker SMART 1000 CCD diffractometer | 4878 independent reflections |
Radiation source: fine-focus sealed tube | 2988 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
φ and ω scans | θmax = 25.0°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→12 |
Tmin = 0.890, Tmax = 0.932 | k = −13→12 |
7123 measured reflections | l = −15→8 |
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)] = 0.060 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.167 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0717P)2 + 0.9438P] where P = (Fo2 + 2Fc2)/3 |
4878 reflections | (Δ/σ)max = 0.004 |
399 parameters | Δρmax = 0.70 e Å−3 |
87 restraints | Δρmin = −0.47 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 | Occ. (<1) | |
Mn1 | 0.0000 | 0.0000 | 0.5000 | 0.0367 (3) | |
N1 | 0.0658 (3) | 0.0837 (3) | 0.6064 (3) | 0.0441 (8) | |
N2 | 0.1547 (3) | 0.1100 (3) | 0.7366 (3) | 0.0408 (8) | |
N3 | 0.7507 (3) | −0.0745 (4) | 0.7583 (3) | 0.0469 (9) | |
N4 | 0.8702 (3) | −0.0598 (3) | 0.6230 (3) | 0.0451 (8) | |
N5 | 0.3172 (3) | 0.5451 (3) | 0.7156 (3) | 0.0440 (8) | |
N6 | 0.1761 (3) | 0.7714 (3) | 0.5897 (3) | 0.0436 (8) | |
C1 | 0.1298 (4) | 0.0207 (4) | 0.7128 (3) | 0.0427 (10) | |
H1A | 0.1550 | −0.0749 | 0.7655 | 0.051* | |
C2 | 0.0485 (5) | 0.2231 (5) | 0.5604 (4) | 0.0551 (12) | |
H2A | 0.0051 | 0.2954 | 0.4859 | 0.066* | |
C3 | 0.1035 (5) | 0.2396 (5) | 0.6389 (4) | 0.0555 (12) | |
H3A | 0.1060 | 0.3226 | 0.6284 | 0.067* | |
C4 | 0.2144 (4) | 0.0778 (4) | 0.8493 (3) | 0.0423 (10) | |
H4A | 0.2476 | −0.0244 | 0.9016 | 0.051* | |
H4B | 0.1458 | 0.1340 | 0.8795 | 0.051* | |
C5 | 0.3282 (4) | 0.1122 (4) | 0.8443 (3) | 0.0368 (9) | |
C6 | 0.4580 (4) | 0.0063 (4) | 0.8528 (3) | 0.0363 (9) | |
C7 | 0.4800 (5) | −0.1384 (4) | 0.8655 (4) | 0.0520 (11) | |
H7A | 0.4282 | −0.1222 | 0.8003 | 0.078* | |
H7B | 0.4530 | −0.1853 | 0.9339 | 0.078* | |
H7C | 0.5729 | −0.1992 | 0.8705 | 0.078* | |
C8 | 0.5630 (4) | 0.0368 (4) | 0.8480 (3) | 0.0378 (9) | |
C9 | 0.7065 (4) | −0.0800 (4) | 0.8660 (3) | 0.0483 (11) | |
H9A | 0.7655 | −0.0689 | 0.9077 | 0.058* | |
H9B | 0.7143 | −0.1749 | 0.9129 | 0.058* | |
C10 | 0.8543 (4) | −0.0579 (4) | 0.7212 (3) | 0.0466 (10) | |
H10A | 0.9098 | −0.0460 | 0.7613 | 0.056* | |
C11 | 0.7678 (6) | −0.0782 (7) | 0.5954 (5) | 0.0828 (17) | |
H11A | 0.7517 | −0.0839 | 0.5294 | 0.099* | |
C12 | 0.6944 (6) | −0.0866 (7) | 0.6764 (5) | 0.092 (2) | |
H12A | 0.6195 | −0.0984 | 0.6768 | 0.110* | |
C13 | 0.5390 (4) | 0.1741 (4) | 0.8317 (3) | 0.0401 (9) | |
C14 | 0.6516 (5) | 0.2110 (5) | 0.8158 (4) | 0.0618 (13) | |
H14A | 0.6165 | 0.3125 | 0.7638 | 0.093* | |
H14B | 0.7167 | 0.1539 | 0.7851 | 0.093* | |
H14C | 0.6928 | 0.1899 | 0.8884 | 0.093* | |
C15 | 0.4111 (4) | 0.2757 (4) | 0.8288 (3) | 0.0389 (9) | |
C16 | 0.3882 (5) | 0.4162 (4) | 0.8276 (3) | 0.0483 (11) | |
H16A | 0.3370 | 0.4305 | 0.8853 | 0.058* | |
H16B | 0.4738 | 0.4066 | 0.8479 | 0.058* | |
C17 | 0.2156 (4) | 0.6738 (4) | 0.6983 (3) | 0.0454 (10) | |
H17A | 0.1773 | 0.6921 | 0.7568 | 0.055* | |
C18 | 0.2598 (4) | 0.6984 (4) | 0.5343 (4) | 0.0541 (12) | |
H18A | 0.2570 | 0.7390 | 0.4558 | 0.065* | |
C19 | 0.3450 (5) | 0.5610 (5) | 0.6100 (4) | 0.0552 (12) | |
H19A | 0.4105 | 0.4900 | 0.5940 | 0.066* | |
C20 | 0.3046 (4) | 0.2461 (4) | 0.8349 (3) | 0.0406 (9) | |
C21 | 0.1655 (4) | 0.3611 (5) | 0.8293 (4) | 0.0572 (12) | |
H21A | 0.1124 | 0.3154 | 0.8621 | 0.086* | |
H21B | 0.1242 | 0.4317 | 0.7509 | 0.086* | |
H21C | 0.1725 | 0.4083 | 0.8716 | 0.086* | |
S1 | 0.1668 (4) | 0.6824 (5) | 0.0014 (3) | 0.0636 (11) | 0.50 |
O1 | 0.1382 (9) | 0.6071 (9) | −0.0461 (7) | 0.080 (3) | 0.50 |
O2 | 0.2580 (7) | 0.7278 (7) | −0.0455 (6) | 0.071 (2) | 0.50 |
O3 | 0.0442 (6) | 0.7976 (9) | 0.0000 (7) | 0.095 (3) | 0.50 |
C22 | 0.2368 (10) | 0.5705 (11) | 0.1482 (6) | 0.046 (2)* | 0.50 |
C23 | 0.1726 (10) | 0.5962 (12) | 0.2306 (7) | 0.055 (3)* | 0.50 |
H23A | 0.0893 | 0.6782 | 0.2093 | 0.066* | 0.50 |
C24 | 0.2280 (10) | 0.5040 (13) | 0.3447 (7) | 0.059 (3)* | 0.50 |
H24A | 0.1829 | 0.5264 | 0.3992 | 0.071* | 0.50 |
C25 | 0.3489 (12) | 0.3791 (14) | 0.3799 (10) | 0.060 (4)* | 0.50 |
C26 | 0.4200 (11) | 0.3581 (12) | 0.2962 (8) | 0.063 (3)* | 0.50 |
H26A | 0.5059 | 0.2798 | 0.3181 | 0.075* | 0.50 |
C27 | 0.3655 (10) | 0.4513 (10) | 0.1813 (7) | 0.044 (2)* | 0.50 |
H27A | 0.4137 | 0.4351 | 0.1262 | 0.052* | 0.50 |
C28 | 0.4065 (16) | 0.2743 (19) | 0.5080 (11) | 0.098 (7)* | 0.50 |
H28A | 0.4926 | 0.1955 | 0.5174 | 0.148* | 0.50 |
H28B | 0.3479 | 0.2365 | 0.5407 | 0.148* | 0.50 |
H28C | 0.4151 | 0.3253 | 0.5459 | 0.148* | 0.50 |
O11 | 0.0746 (9) | 0.3892 (9) | 0.0925 (8) | 0.121 (3) | 0.50 |
H111 | 0.1052 | 0.4310 | 0.0375 | 0.182* | 0.50 |
H112 | 0.0080 | 0.3905 | 0.0645 | 0.182* | 0.50 |
S1' | 0.2369 (7) | 0.6208 (6) | 0.0231 (4) | 0.129 (3) | 0.50 |
O1' | 0.1178 (14) | 0.7539 (14) | 0.0021 (18) | 0.310 (15) | 0.50 |
O2' | 0.3364 (14) | 0.6464 (17) | −0.0284 (12) | 0.223 (8) | 0.50 |
O3' | 0.2025 (10) | 0.5372 (10) | −0.0114 (8) | 0.092 (3) | 0.50 |
C22' | 0.2915 (11) | 0.5135 (12) | 0.1719 (7) | 0.051 (3)* | 0.50 |
C23' | 0.2071 (12) | 0.5380 (15) | 0.2454 (8) | 0.089 (5)* | 0.50 |
H23B | 0.1197 | 0.6138 | 0.2162 | 0.107* | 0.50 |
C24' | 0.2507 (12) | 0.4516 (15) | 0.3622 (9) | 0.086 (5)* | 0.50 |
H24B | 0.1924 | 0.4692 | 0.4111 | 0.103* | 0.50 |
C25' | 0.3790 (14) | 0.3402 (17) | 0.4066 (10) | 0.084 (6)* | 0.50 |
C26' | 0.4646 (12) | 0.3126 (13) | 0.3347 (10) | 0.076 (4)* | 0.50 |
H26B | 0.5511 | 0.2348 | 0.3646 | 0.092* | 0.50 |
C27' | 0.4228 (11) | 0.3993 (11) | 0.2194 (8) | 0.054 (3)* | 0.50 |
H27B | 0.4825 | 0.3824 | 0.1713 | 0.065* | 0.50 |
C28' | 0.428 (2) | 0.240 (2) | 0.5356 (12) | 0.146 (11)* | 0.50 |
H28D | 0.5191 | 0.1657 | 0.5501 | 0.219* | 0.50 |
H28E | 0.3735 | 0.1952 | 0.5636 | 0.219* | 0.50 |
H28F | 0.4236 | 0.2954 | 0.5739 | 0.219* | 0.50 |
O12 | 0.0408 (9) | 0.9912 (11) | 0.0824 (9) | 0.127 (3) | 0.50 |
H121 | 0.0216 | 1.0720 | 0.0247 | 0.191* | 0.50 |
H122 | 0.0069 | 0.9493 | 0.0644 | 0.191* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0448 (6) | 0.0387 (5) | 0.0333 (5) | −0.0230 (4) | 0.0097 (4) | −0.0193 (4) |
N1 | 0.056 (2) | 0.047 (2) | 0.042 (2) | −0.0313 (18) | 0.0110 (17) | −0.0240 (17) |
N2 | 0.055 (2) | 0.0446 (19) | 0.0346 (18) | −0.0327 (18) | 0.0076 (15) | −0.0188 (16) |
N3 | 0.052 (2) | 0.057 (2) | 0.044 (2) | −0.0316 (19) | 0.0177 (17) | −0.0282 (17) |
N4 | 0.049 (2) | 0.052 (2) | 0.043 (2) | −0.0284 (18) | 0.0165 (16) | −0.0250 (17) |
N5 | 0.058 (2) | 0.0337 (18) | 0.0382 (19) | −0.0228 (18) | 0.0052 (16) | −0.0144 (15) |
N6 | 0.048 (2) | 0.0404 (19) | 0.041 (2) | −0.0212 (17) | 0.0065 (16) | −0.0180 (17) |
C1 | 0.052 (3) | 0.042 (2) | 0.043 (2) | −0.028 (2) | 0.010 (2) | −0.0206 (19) |
C2 | 0.072 (3) | 0.049 (3) | 0.044 (3) | −0.032 (2) | 0.001 (2) | −0.018 (2) |
C3 | 0.077 (3) | 0.044 (3) | 0.051 (3) | −0.033 (2) | 0.004 (2) | −0.021 (2) |
C4 | 0.054 (3) | 0.051 (2) | 0.039 (2) | −0.033 (2) | 0.0159 (19) | −0.0263 (19) |
C5 | 0.048 (3) | 0.042 (2) | 0.029 (2) | −0.028 (2) | 0.0089 (17) | −0.0175 (17) |
C6 | 0.053 (3) | 0.036 (2) | 0.030 (2) | −0.028 (2) | 0.0110 (17) | −0.0163 (17) |
C7 | 0.067 (3) | 0.047 (2) | 0.061 (3) | −0.036 (2) | 0.024 (2) | −0.031 (2) |
C8 | 0.049 (3) | 0.043 (2) | 0.027 (2) | −0.026 (2) | 0.0108 (17) | −0.0168 (17) |
C9 | 0.058 (3) | 0.051 (2) | 0.036 (2) | −0.029 (2) | 0.014 (2) | −0.019 (2) |
C10 | 0.051 (3) | 0.059 (3) | 0.042 (2) | −0.034 (2) | 0.014 (2) | −0.026 (2) |
C11 | 0.095 (4) | 0.146 (5) | 0.076 (4) | −0.085 (4) | 0.048 (3) | −0.082 (4) |
C12 | 0.099 (4) | 0.180 (7) | 0.096 (4) | −0.110 (5) | 0.062 (4) | −0.103 (5) |
C13 | 0.055 (3) | 0.045 (2) | 0.035 (2) | −0.035 (2) | 0.0116 (18) | −0.0198 (18) |
C14 | 0.070 (3) | 0.066 (3) | 0.069 (3) | −0.046 (3) | 0.020 (3) | −0.034 (3) |
C15 | 0.056 (3) | 0.039 (2) | 0.033 (2) | −0.030 (2) | 0.0087 (18) | −0.0175 (17) |
C16 | 0.069 (3) | 0.036 (2) | 0.038 (2) | −0.027 (2) | −0.002 (2) | −0.0142 (18) |
C17 | 0.060 (3) | 0.039 (2) | 0.043 (2) | −0.025 (2) | 0.011 (2) | −0.022 (2) |
C18 | 0.060 (3) | 0.047 (3) | 0.040 (2) | −0.017 (2) | 0.011 (2) | −0.018 (2) |
C19 | 0.060 (3) | 0.043 (3) | 0.051 (3) | −0.016 (2) | 0.016 (2) | −0.023 (2) |
C20 | 0.051 (3) | 0.040 (2) | 0.033 (2) | −0.023 (2) | 0.0074 (18) | −0.0181 (18) |
C21 | 0.058 (3) | 0.053 (3) | 0.066 (3) | −0.025 (2) | 0.009 (2) | −0.034 (2) |
S1 | 0.079 (3) | 0.093 (3) | 0.0514 (19) | −0.061 (2) | 0.0253 (18) | −0.0412 (19) |
O1 | 0.112 (7) | 0.095 (6) | 0.057 (5) | −0.068 (5) | 0.008 (4) | −0.034 (4) |
O2 | 0.073 (5) | 0.060 (4) | 0.069 (4) | −0.055 (4) | 0.011 (3) | 0.002 (3) |
O3 | 0.063 (5) | 0.153 (7) | 0.073 (5) | −0.039 (4) | 0.020 (4) | −0.072 (5) |
O11 | 0.120 (6) | 0.095 (5) | 0.137 (7) | −0.046 (5) | 0.020 (5) | −0.051 (5) |
S1' | 0.185 (7) | 0.109 (4) | 0.115 (4) | −0.075 (4) | −0.018 (4) | −0.062 (3) |
O1' | 0.335 (18) | 0.296 (17) | 0.280 (17) | −0.110 (11) | 0.046 (10) | −0.166 (12) |
O2' | 0.226 (11) | 0.269 (12) | 0.207 (12) | −0.187 (10) | 0.034 (8) | −0.066 (8) |
O3' | 0.104 (7) | 0.118 (7) | 0.077 (6) | −0.057 (5) | 0.010 (5) | −0.061 (5) |
O12 | 0.100 (6) | 0.146 (7) | 0.142 (7) | −0.040 (5) | 0.010 (5) | −0.092 (6) |
Mn1—N6i | 2.270 (3) | C15—C16 | 1.526 (5) |
Mn1—N6ii | 2.270 (3) | C16—H16A | 0.970 |
Mn1—N4iii | 2.271 (3) | C16—H16B | 0.970 |
Mn1—N4iv | 2.271 (3) | C17—H17A | 0.930 |
Mn1—N1v | 2.319 (3) | C18—C19 | 1.338 (6) |
Mn1—N1 | 2.319 (3) | C18—H18A | 0.930 |
N1—C1 | 1.320 (5) | C19—H19A | 0.930 |
N1—C2 | 1.384 (5) | C20—C21 | 1.527 (6) |
N2—C1 | 1.347 (5) | C21—H21A | 0.960 |
N2—C3 | 1.365 (5) | C21—H21B | 0.960 |
N2—C4 | 1.472 (5) | C21—H21C | 0.960 |
N3—C10 | 1.336 (5) | S1—O2 | 1.393 (5) |
N3—C12 | 1.363 (6) | S1—O1 | 1.417 (6) |
N3—C9 | 1.476 (5) | S1—O3 | 1.431 (6) |
N4—C10 | 1.309 (5) | S1—C22 | 1.756 (8) |
N4—C11 | 1.371 (6) | C22—C23 | 1.355 (9) |
N4—Mn1vi | 2.271 (3) | C22—C27 | 1.400 (12) |
N5—C17 | 1.340 (5) | C23—C24 | 1.371 (10) |
N5—C19 | 1.370 (5) | C23—H23A | 0.930 |
N5—C16 | 1.474 (5) | C24—C25 | 1.375 (13) |
N6—C17 | 1.316 (5) | C24—H24A | 0.930 |
N6—C18 | 1.386 (5) | C25—C26 | 1.390 (9) |
N6—Mn1vii | 2.270 (3) | C25—C28 | 1.534 (14) |
C1—H1A | 0.930 | C26—C27 | 1.380 (12) |
C2—C3 | 1.351 (6) | C26—H26A | 0.930 |
C2—H2A | 0.930 | C27—H27A | 0.930 |
C3—H3A | 0.930 | C28—H28A | 0.960 |
C4—C5 | 1.522 (5) | C28—H28B | 0.960 |
C4—H4A | 0.970 | C28—H28C | 0.960 |
C4—H4B | 0.970 | O11—H111 | 0.850 |
C5—C20 | 1.404 (5) | O11—H112 | 0.850 |
C5—C6 | 1.407 (5) | S1'—O2' | 1.394 (7) |
C6—C8 | 1.395 (5) | S1'—O3' | 1.430 (6) |
C6—C7 | 1.517 (5) | S1'—O1' | 1.443 (7) |
C7—H7A | 0.960 | S1'—C22' | 1.752 (9) |
C7—H7B | 0.960 | C22'—C23' | 1.373 (10) |
C7—H7C | 0.960 | C22'—C27' | 1.402 (12) |
C8—C13 | 1.409 (5) | C23'—C24' | 1.378 (11) |
C8—C9 | 1.528 (5) | C23'—H23B | 0.930 |
C9—H9A | 0.970 | C24'—C25' | 1.367 (13) |
C9—H9B | 0.970 | C24'—H24B | 0.930 |
C10—H10A | 0.930 | C25'—C26' | 1.371 (9) |
C11—C12 | 1.337 (6) | C25'—C28' | 1.530 (14) |
C11—H11A | 0.930 | C26'—C27' | 1.362 (12) |
C12—H12A | 0.930 | C26'—H26B | 0.930 |
C13—C15 | 1.395 (5) | C27'—H27B | 0.930 |
C13—C14 | 1.520 (6) | C28'—H28D | 0.960 |
C14—H14A | 0.960 | C28'—H28E | 0.960 |
C14—H14B | 0.960 | C28'—H28F | 0.960 |
C14—H14C | 0.960 | O12—H121 | 0.850 |
C15—C20 | 1.404 (5) | O12—H122 | 0.850 |
N6i—Mn1—N6ii | 180.0 | C13—C15—C16 | 119.7 (4) |
N6i—Mn1—N4iii | 92.55 (12) | C20—C15—C16 | 119.3 (4) |
N6ii—Mn1—N4iii | 87.45 (12) | N5—C16—C15 | 113.1 (3) |
N6i—Mn1—N4iv | 87.45 (12) | N5—C16—H16A | 109.0 |
N6ii—Mn1—N4iv | 92.55 (12) | C15—C16—H16A | 109.0 |
N4iii—Mn1—N4iv | 180.0 | N5—C16—H16B | 109.0 |
N6i—Mn1—N1v | 85.55 (12) | C15—C16—H16B | 109.0 |
N6ii—Mn1—N1v | 94.45 (12) | H16A—C16—H16B | 107.8 |
N4iii—Mn1—N1v | 87.82 (12) | N6—C17—N5 | 112.6 (4) |
N4iv—Mn1—N1v | 92.18 (12) | N6—C17—H17A | 123.7 |
N6i—Mn1—N1 | 94.45 (12) | N5—C17—H17A | 123.7 |
N6ii—Mn1—N1 | 85.55 (12) | C19—C18—N6 | 110.2 (4) |
N4iii—Mn1—N1 | 92.18 (12) | C19—C18—H18A | 124.9 |
N4iv—Mn1—N1 | 87.82 (12) | N6—C18—H18A | 124.9 |
N1v—Mn1—N1 | 179.999 (1) | C18—C19—N5 | 106.6 (4) |
C1—N1—C2 | 104.0 (3) | C18—C19—H19A | 126.7 |
C1—N1—Mn1 | 133.0 (3) | N5—C19—H19A | 126.7 |
C2—N1—Mn1 | 122.9 (3) | C15—C20—C5 | 119.2 (4) |
C1—N2—C3 | 106.6 (3) | C15—C20—C21 | 119.3 (3) |
C1—N2—C4 | 126.3 (3) | C5—C20—C21 | 121.5 (4) |
C3—N2—C4 | 126.8 (3) | C20—C21—H21A | 109.5 |
C10—N3—C12 | 105.7 (3) | C20—C21—H21B | 109.5 |
C10—N3—C9 | 127.4 (4) | H21A—C21—H21B | 109.5 |
C12—N3—C9 | 127.0 (4) | C20—C21—H21C | 109.5 |
C10—N4—C11 | 103.6 (3) | H21A—C21—H21C | 109.5 |
C10—N4—Mn1vi | 131.1 (3) | H21B—C21—H21C | 109.5 |
C11—N4—Mn1vi | 124.1 (3) | O2—S1—O1 | 115.2 (5) |
C17—N5—C19 | 106.4 (3) | O2—S1—O3 | 113.2 (5) |
C17—N5—C16 | 125.9 (3) | O1—S1—O3 | 109.1 (5) |
C19—N5—C16 | 127.6 (3) | O2—S1—C22 | 105.2 (4) |
C17—N6—C18 | 104.1 (3) | O1—S1—C22 | 110.4 (5) |
C17—N6—Mn1vii | 130.8 (3) | O3—S1—C22 | 103.0 (5) |
C18—N6—Mn1vii | 124.7 (3) | C23—C22—C27 | 118.8 (8) |
N1—C1—N2 | 112.6 (3) | C23—C22—S1 | 122.7 (8) |
N1—C1—H1A | 123.7 | C27—C22—S1 | 118.5 (5) |
N2—C1—H1A | 123.7 | C22—C23—C24 | 121.4 (10) |
C3—C2—N1 | 110.4 (4) | C22—C23—H23A | 119.3 |
C3—C2—H2A | 124.8 | C24—C23—H23A | 119.3 |
N1—C2—H2A | 124.8 | C25—C24—C23 | 121.2 (8) |
C2—C3—N2 | 106.3 (4) | C25—C24—H24A | 119.4 |
C2—C3—H3A | 126.8 | C23—C24—H24A | 119.4 |
N2—C3—H3A | 126.8 | C24—C25—C26 | 117.5 (11) |
N2—C4—C5 | 113.0 (3) | C24—C25—C28 | 120.4 (8) |
N2—C4—H4A | 109.0 | C26—C25—C28 | 121.9 (11) |
C5—C4—H4A | 109.0 | C27—C26—C25 | 121.2 (11) |
N2—C4—H4B | 109.0 | C27—C26—H26A | 119.4 |
C5—C4—H4B | 109.0 | C25—C26—H26A | 119.4 |
H4A—C4—H4B | 107.8 | C26—C27—C22 | 119.4 (7) |
C20—C5—C6 | 120.4 (3) | C26—C27—H27A | 120.3 |
C20—C5—C4 | 120.4 (4) | C22—C27—H27A | 120.3 |
C6—C5—C4 | 119.1 (3) | C25—C28—H28A | 109.5 |
C8—C6—C5 | 119.6 (3) | C25—C28—H28B | 109.5 |
C8—C6—C7 | 121.5 (4) | H28A—C28—H28B | 109.5 |
C5—C6—C7 | 118.9 (3) | C25—C28—H28C | 109.5 |
C6—C7—H7A | 109.5 | H28A—C28—H28C | 109.5 |
C6—C7—H7B | 109.5 | H28B—C28—H28C | 109.5 |
H7A—C7—H7B | 109.5 | H111—O11—H112 | 108.4 |
C6—C7—H7C | 109.5 | O2'—S1'—O3' | 112.8 (7) |
H7A—C7—H7C | 109.5 | O2'—S1'—O1' | 112.2 (7) |
H7B—C7—H7C | 109.5 | O3'—S1'—O1' | 109.2 (7) |
C6—C8—C13 | 120.4 (4) | O2'—S1'—C22' | 111.1 (7) |
C6—C8—C9 | 120.7 (3) | O3'—S1'—C22' | 103.4 (6) |
C13—C8—C9 | 118.8 (4) | O1'—S1'—C22' | 107.7 (9) |
N3—C9—C8 | 113.7 (3) | C23'—C22'—C27' | 117.9 (9) |
N3—C9—H9A | 108.8 | C23'—C22'—S1' | 121.2 (9) |
C8—C9—H9A | 108.8 | C27'—C22'—S1' | 120.9 (7) |
N3—C9—H9B | 108.8 | C22'—C23'—C24' | 120.6 (11) |
C8—C9—H9B | 108.8 | C22'—C23'—H23B | 119.7 |
H9A—C9—H9B | 107.7 | C24'—C23'—H23B | 119.7 |
N4—C10—N3 | 113.4 (4) | C25'—C24'—C23' | 120.4 (10) |
N4—C10—H10A | 123.3 | C25'—C24'—H24B | 119.8 |
N3—C10—H10A | 123.3 | C23'—C24'—H24B | 119.8 |
C12—C11—N4 | 110.6 (4) | C24'—C25'—C26' | 120.0 (12) |
C12—C11—H11A | 124.7 | C24'—C25'—C28' | 121.3 (9) |
N4—C11—H11A | 124.7 | C26'—C25'—C28' | 118.6 (12) |
C11—C12—N3 | 106.7 (5) | C27'—C26'—C25' | 119.9 (12) |
C11—C12—H12A | 126.7 | C27'—C26'—H26B | 120.1 |
N3—C12—H12A | 126.7 | C25'—C26'—H26B | 120.1 |
C15—C13—C8 | 119.4 (3) | C26'—C27'—C22' | 121.1 (8) |
C15—C13—C14 | 120.6 (3) | C26'—C27'—H27B | 119.4 |
C8—C13—C14 | 120.0 (4) | C22'—C27'—H27B | 119.4 |
C13—C14—H14A | 109.5 | C25'—C28'—H28D | 109.5 |
C13—C14—H14B | 109.5 | C25'—C28'—H28E | 109.5 |
H14A—C14—H14B | 109.5 | H28D—C28'—H28E | 109.5 |
C13—C14—H14C | 109.5 | C25'—C28'—H28F | 109.5 |
H14A—C14—H14C | 109.5 | H28D—C28'—H28F | 109.5 |
H14B—C14—H14C | 109.5 | H28E—C28'—H28F | 109.5 |
C13—C15—C20 | 120.8 (3) | H121—O12—H122 | 109.1 |
Symmetry codes: (i) x, y−1, z; (ii) −x, −y+1, −z+1; (iii) x−1, y, z; (iv) −x+1, −y, −z+1; (v) −x, −y, −z+1; (vi) x+1, y, z; (vii) x, y+1, z. |