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The title compound, [Mn(C21H24N6)2](C7H7SO3)2·2H2O, comprises a two-dimensional network structure in which each MnII atom lies on a centre of inversion and is coordinated by six 1,3,5-tris­(imidazol-1-ylmeth­yl)-2,4,6-trimethyl­benzene ligands, each of which coordinates to three Mn atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806053712/bi2108sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806053712/bi2108Isup2.hkl
Contains datablock I

CCDC reference: 608578

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in main residue
  • R factor = 0.060
  • wR factor = 0.167
  • Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for O1'
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        O2'
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for       C28'
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         S1
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         O2
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         O3
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.

Alert level B PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.41 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.21 Ratio
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) . 300 Ang. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.52 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.32 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        S1'
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C23'
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C24'
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N4
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C22'
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C24
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C25
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C27
Author Response: The atom is part of a disordered methylbenzylsulfonate anion.
PLAT245_ALERT_2_C U(iso) H24A    Smaller than U(eq) C24'    by ...       0.01 AngSq
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O1
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C7
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H4B    ..  H21A    ..       1.87 Ang.

Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C56 H66 Mn1 N12 O8 S2 Atom count from _chemical_formula_moiety:C322 H328 Mn1 N12 O120 S40 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
6 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 21 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 22 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

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.

Poly[[[µ31,3,5-tris(imidazol-1-ylmethyl)-2,4,6- trimethylbenzene]manganese(II)] methylbenzenesulfonate dihydrate] top
Crystal data top
[Mn(C21H24N6)2](C7H7O3S)2·2H2OZ = 1
Mr = 1154.27F(000) = 607
Triclinic, P1Dx = 1.380 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.481 (3) ÅCell parameters from 1774 reflections
b = 11.635 (3) Åθ = 2.2–22.0°
c = 13.170 (3) ŵ = 0.38 mm1
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
Data collection top
Bruker SMART 1000 CCD
diffractometer
4878 independent reflections
Radiation source: fine-focus sealed tube2988 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
φ and ω scansθmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1312
Tmin = 0.890, Tmax = 0.932k = 1312
7123 measured reflectionsl = 158
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.060Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.167H-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 parametersΔρmax = 0.70 e Å3
87 restraintsΔρmin = 0.47 e Å3
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
xyzUiso*/UeqOcc. (<1)
Mn10.00000.00000.50000.0367 (3)
N10.0658 (3)0.0837 (3)0.6064 (3)0.0441 (8)
N20.1547 (3)0.1100 (3)0.7366 (3)0.0408 (8)
N30.7507 (3)0.0745 (4)0.7583 (3)0.0469 (9)
N40.8702 (3)0.0598 (3)0.6230 (3)0.0451 (8)
N50.3172 (3)0.5451 (3)0.7156 (3)0.0440 (8)
N60.1761 (3)0.7714 (3)0.5897 (3)0.0436 (8)
C10.1298 (4)0.0207 (4)0.7128 (3)0.0427 (10)
H1A0.15500.07490.76550.051*
C20.0485 (5)0.2231 (5)0.5604 (4)0.0551 (12)
H2A0.00510.29540.48590.066*
C30.1035 (5)0.2396 (5)0.6389 (4)0.0555 (12)
H3A0.10600.32260.62840.067*
C40.2144 (4)0.0778 (4)0.8493 (3)0.0423 (10)
H4A0.24760.02440.90160.051*
H4B0.14580.13400.87950.051*
C50.3282 (4)0.1122 (4)0.8443 (3)0.0368 (9)
C60.4580 (4)0.0063 (4)0.8528 (3)0.0363 (9)
C70.4800 (5)0.1384 (4)0.8655 (4)0.0520 (11)
H7A0.42820.12220.80030.078*
H7B0.45300.18530.93390.078*
H7C0.57290.19920.87050.078*
C80.5630 (4)0.0368 (4)0.8480 (3)0.0378 (9)
C90.7065 (4)0.0800 (4)0.8660 (3)0.0483 (11)
H9A0.76550.06890.90770.058*
H9B0.71430.17490.91290.058*
C100.8543 (4)0.0579 (4)0.7212 (3)0.0466 (10)
H10A0.90980.04600.76130.056*
C110.7678 (6)0.0782 (7)0.5954 (5)0.0828 (17)
H11A0.75170.08390.52940.099*
C120.6944 (6)0.0866 (7)0.6764 (5)0.092 (2)
H12A0.61950.09840.67680.110*
C130.5390 (4)0.1741 (4)0.8317 (3)0.0401 (9)
C140.6516 (5)0.2110 (5)0.8158 (4)0.0618 (13)
H14A0.61650.31250.76380.093*
H14B0.71670.15390.78510.093*
H14C0.69280.18990.88840.093*
C150.4111 (4)0.2757 (4)0.8288 (3)0.0389 (9)
C160.3882 (5)0.4162 (4)0.8276 (3)0.0483 (11)
H16A0.33700.43050.88530.058*
H16B0.47380.40660.84790.058*
C170.2156 (4)0.6738 (4)0.6983 (3)0.0454 (10)
H17A0.17730.69210.75680.055*
C180.2598 (4)0.6984 (4)0.5343 (4)0.0541 (12)
H18A0.25700.73900.45580.065*
C190.3450 (5)0.5610 (5)0.6100 (4)0.0552 (12)
H19A0.41050.49000.59400.066*
C200.3046 (4)0.2461 (4)0.8349 (3)0.0406 (9)
C210.1655 (4)0.3611 (5)0.8293 (4)0.0572 (12)
H21A0.11240.31540.86210.086*
H21B0.12420.43170.75090.086*
H21C0.17250.40830.87160.086*
S10.1668 (4)0.6824 (5)0.0014 (3)0.0636 (11)0.50
O10.1382 (9)0.6071 (9)0.0461 (7)0.080 (3)0.50
O20.2580 (7)0.7278 (7)0.0455 (6)0.071 (2)0.50
O30.0442 (6)0.7976 (9)0.0000 (7)0.095 (3)0.50
C220.2368 (10)0.5705 (11)0.1482 (6)0.046 (2)*0.50
C230.1726 (10)0.5962 (12)0.2306 (7)0.055 (3)*0.50
H23A0.08930.67820.20930.066*0.50
C240.2280 (10)0.5040 (13)0.3447 (7)0.059 (3)*0.50
H24A0.18290.52640.39920.071*0.50
C250.3489 (12)0.3791 (14)0.3799 (10)0.060 (4)*0.50
C260.4200 (11)0.3581 (12)0.2962 (8)0.063 (3)*0.50
H26A0.50590.27980.31810.075*0.50
C270.3655 (10)0.4513 (10)0.1813 (7)0.044 (2)*0.50
H27A0.41370.43510.12620.052*0.50
C280.4065 (16)0.2743 (19)0.5080 (11)0.098 (7)*0.50
H28A0.49260.19550.51740.148*0.50
H28B0.34790.23650.54070.148*0.50
H28C0.41510.32530.54590.148*0.50
O110.0746 (9)0.3892 (9)0.0925 (8)0.121 (3)0.50
H1110.10520.43100.03750.182*0.50
H1120.00800.39050.06450.182*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
H23B0.11970.61380.21620.107*0.50
C24'0.2507 (12)0.4516 (15)0.3622 (9)0.086 (5)*0.50
H24B0.19240.46920.41110.103*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
H26B0.55110.23480.36460.092*0.50
C27'0.4228 (11)0.3993 (11)0.2194 (8)0.054 (3)*0.50
H27B0.48250.38240.17130.065*0.50
C28'0.428 (2)0.240 (2)0.5356 (12)0.146 (11)*0.50
H28D0.51910.16570.55010.219*0.50
H28E0.37350.19520.56360.219*0.50
H28F0.42360.29540.57390.219*0.50
O120.0408 (9)0.9912 (11)0.0824 (9)0.127 (3)0.50
H1210.02161.07200.02470.191*0.50
H1220.00690.94930.06440.191*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0448 (6)0.0387 (5)0.0333 (5)0.0230 (4)0.0097 (4)0.0193 (4)
N10.056 (2)0.047 (2)0.042 (2)0.0313 (18)0.0110 (17)0.0240 (17)
N20.055 (2)0.0446 (19)0.0346 (18)0.0327 (18)0.0076 (15)0.0188 (16)
N30.052 (2)0.057 (2)0.044 (2)0.0316 (19)0.0177 (17)0.0282 (17)
N40.049 (2)0.052 (2)0.043 (2)0.0284 (18)0.0165 (16)0.0250 (17)
N50.058 (2)0.0337 (18)0.0382 (19)0.0228 (18)0.0052 (16)0.0144 (15)
N60.048 (2)0.0404 (19)0.041 (2)0.0212 (17)0.0065 (16)0.0180 (17)
C10.052 (3)0.042 (2)0.043 (2)0.028 (2)0.010 (2)0.0206 (19)
C20.072 (3)0.049 (3)0.044 (3)0.032 (2)0.001 (2)0.018 (2)
C30.077 (3)0.044 (3)0.051 (3)0.033 (2)0.004 (2)0.021 (2)
C40.054 (3)0.051 (2)0.039 (2)0.033 (2)0.0159 (19)0.0263 (19)
C50.048 (3)0.042 (2)0.029 (2)0.028 (2)0.0089 (17)0.0175 (17)
C60.053 (3)0.036 (2)0.030 (2)0.028 (2)0.0110 (17)0.0163 (17)
C70.067 (3)0.047 (2)0.061 (3)0.036 (2)0.024 (2)0.031 (2)
C80.049 (3)0.043 (2)0.027 (2)0.026 (2)0.0108 (17)0.0168 (17)
C90.058 (3)0.051 (2)0.036 (2)0.029 (2)0.014 (2)0.019 (2)
C100.051 (3)0.059 (3)0.042 (2)0.034 (2)0.014 (2)0.026 (2)
C110.095 (4)0.146 (5)0.076 (4)0.085 (4)0.048 (3)0.082 (4)
C120.099 (4)0.180 (7)0.096 (4)0.110 (5)0.062 (4)0.103 (5)
C130.055 (3)0.045 (2)0.035 (2)0.035 (2)0.0116 (18)0.0198 (18)
C140.070 (3)0.066 (3)0.069 (3)0.046 (3)0.020 (3)0.034 (3)
C150.056 (3)0.039 (2)0.033 (2)0.030 (2)0.0087 (18)0.0175 (17)
C160.069 (3)0.036 (2)0.038 (2)0.027 (2)0.002 (2)0.0142 (18)
C170.060 (3)0.039 (2)0.043 (2)0.025 (2)0.011 (2)0.022 (2)
C180.060 (3)0.047 (3)0.040 (2)0.017 (2)0.011 (2)0.018 (2)
C190.060 (3)0.043 (3)0.051 (3)0.016 (2)0.016 (2)0.023 (2)
C200.051 (3)0.040 (2)0.033 (2)0.023 (2)0.0074 (18)0.0181 (18)
C210.058 (3)0.053 (3)0.066 (3)0.025 (2)0.009 (2)0.034 (2)
S10.079 (3)0.093 (3)0.0514 (19)0.061 (2)0.0253 (18)0.0412 (19)
O10.112 (7)0.095 (6)0.057 (5)0.068 (5)0.008 (4)0.034 (4)
O20.073 (5)0.060 (4)0.069 (4)0.055 (4)0.011 (3)0.002 (3)
O30.063 (5)0.153 (7)0.073 (5)0.039 (4)0.020 (4)0.072 (5)
O110.120 (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)
O120.100 (6)0.146 (7)0.142 (7)0.040 (5)0.010 (5)0.092 (6)
Geometric parameters (Å, º) top
Mn1—N6i2.270 (3)C15—C161.526 (5)
Mn1—N6ii2.270 (3)C16—H16A0.970
Mn1—N4iii2.271 (3)C16—H16B0.970
Mn1—N4iv2.271 (3)C17—H17A0.930
Mn1—N1v2.319 (3)C18—C191.338 (6)
Mn1—N12.319 (3)C18—H18A0.930
N1—C11.320 (5)C19—H19A0.930
N1—C21.384 (5)C20—C211.527 (6)
N2—C11.347 (5)C21—H21A0.960
N2—C31.365 (5)C21—H21B0.960
N2—C41.472 (5)C21—H21C0.960
N3—C101.336 (5)S1—O21.393 (5)
N3—C121.363 (6)S1—O11.417 (6)
N3—C91.476 (5)S1—O31.431 (6)
N4—C101.309 (5)S1—C221.756 (8)
N4—C111.371 (6)C22—C231.355 (9)
N4—Mn1vi2.271 (3)C22—C271.400 (12)
N5—C171.340 (5)C23—C241.371 (10)
N5—C191.370 (5)C23—H23A0.930
N5—C161.474 (5)C24—C251.375 (13)
N6—C171.316 (5)C24—H24A0.930
N6—C181.386 (5)C25—C261.390 (9)
N6—Mn1vii2.270 (3)C25—C281.534 (14)
C1—H1A0.930C26—C271.380 (12)
C2—C31.351 (6)C26—H26A0.930
C2—H2A0.930C27—H27A0.930
C3—H3A0.930C28—H28A0.960
C4—C51.522 (5)C28—H28B0.960
C4—H4A0.970C28—H28C0.960
C4—H4B0.970O11—H1110.850
C5—C201.404 (5)O11—H1120.850
C5—C61.407 (5)S1'—O2'1.394 (7)
C6—C81.395 (5)S1'—O3'1.430 (6)
C6—C71.517 (5)S1'—O1'1.443 (7)
C7—H7A0.960S1'—C22'1.752 (9)
C7—H7B0.960C22'—C23'1.373 (10)
C7—H7C0.960C22'—C27'1.402 (12)
C8—C131.409 (5)C23'—C24'1.378 (11)
C8—C91.528 (5)C23'—H23B0.930
C9—H9A0.970C24'—C25'1.367 (13)
C9—H9B0.970C24'—H24B0.930
C10—H10A0.930C25'—C26'1.371 (9)
C11—C121.337 (6)C25'—C28'1.530 (14)
C11—H11A0.930C26'—C27'1.362 (12)
C12—H12A0.930C26'—H26B0.930
C13—C151.395 (5)C27'—H27B0.930
C13—C141.520 (6)C28'—H28D0.960
C14—H14A0.960C28'—H28E0.960
C14—H14B0.960C28'—H28F0.960
C14—H14C0.960O12—H1210.850
C15—C201.404 (5)O12—H1220.850
N6i—Mn1—N6ii180.0C13—C15—C16119.7 (4)
N6i—Mn1—N4iii92.55 (12)C20—C15—C16119.3 (4)
N6ii—Mn1—N4iii87.45 (12)N5—C16—C15113.1 (3)
N6i—Mn1—N4iv87.45 (12)N5—C16—H16A109.0
N6ii—Mn1—N4iv92.55 (12)C15—C16—H16A109.0
N4iii—Mn1—N4iv180.0N5—C16—H16B109.0
N6i—Mn1—N1v85.55 (12)C15—C16—H16B109.0
N6ii—Mn1—N1v94.45 (12)H16A—C16—H16B107.8
N4iii—Mn1—N1v87.82 (12)N6—C17—N5112.6 (4)
N4iv—Mn1—N1v92.18 (12)N6—C17—H17A123.7
N6i—Mn1—N194.45 (12)N5—C17—H17A123.7
N6ii—Mn1—N185.55 (12)C19—C18—N6110.2 (4)
N4iii—Mn1—N192.18 (12)C19—C18—H18A124.9
N4iv—Mn1—N187.82 (12)N6—C18—H18A124.9
N1v—Mn1—N1179.999 (1)C18—C19—N5106.6 (4)
C1—N1—C2104.0 (3)C18—C19—H19A126.7
C1—N1—Mn1133.0 (3)N5—C19—H19A126.7
C2—N1—Mn1122.9 (3)C15—C20—C5119.2 (4)
C1—N2—C3106.6 (3)C15—C20—C21119.3 (3)
C1—N2—C4126.3 (3)C5—C20—C21121.5 (4)
C3—N2—C4126.8 (3)C20—C21—H21A109.5
C10—N3—C12105.7 (3)C20—C21—H21B109.5
C10—N3—C9127.4 (4)H21A—C21—H21B109.5
C12—N3—C9127.0 (4)C20—C21—H21C109.5
C10—N4—C11103.6 (3)H21A—C21—H21C109.5
C10—N4—Mn1vi131.1 (3)H21B—C21—H21C109.5
C11—N4—Mn1vi124.1 (3)O2—S1—O1115.2 (5)
C17—N5—C19106.4 (3)O2—S1—O3113.2 (5)
C17—N5—C16125.9 (3)O1—S1—O3109.1 (5)
C19—N5—C16127.6 (3)O2—S1—C22105.2 (4)
C17—N6—C18104.1 (3)O1—S1—C22110.4 (5)
C17—N6—Mn1vii130.8 (3)O3—S1—C22103.0 (5)
C18—N6—Mn1vii124.7 (3)C23—C22—C27118.8 (8)
N1—C1—N2112.6 (3)C23—C22—S1122.7 (8)
N1—C1—H1A123.7C27—C22—S1118.5 (5)
N2—C1—H1A123.7C22—C23—C24121.4 (10)
C3—C2—N1110.4 (4)C22—C23—H23A119.3
C3—C2—H2A124.8C24—C23—H23A119.3
N1—C2—H2A124.8C25—C24—C23121.2 (8)
C2—C3—N2106.3 (4)C25—C24—H24A119.4
C2—C3—H3A126.8C23—C24—H24A119.4
N2—C3—H3A126.8C24—C25—C26117.5 (11)
N2—C4—C5113.0 (3)C24—C25—C28120.4 (8)
N2—C4—H4A109.0C26—C25—C28121.9 (11)
C5—C4—H4A109.0C27—C26—C25121.2 (11)
N2—C4—H4B109.0C27—C26—H26A119.4
C5—C4—H4B109.0C25—C26—H26A119.4
H4A—C4—H4B107.8C26—C27—C22119.4 (7)
C20—C5—C6120.4 (3)C26—C27—H27A120.3
C20—C5—C4120.4 (4)C22—C27—H27A120.3
C6—C5—C4119.1 (3)C25—C28—H28A109.5
C8—C6—C5119.6 (3)C25—C28—H28B109.5
C8—C6—C7121.5 (4)H28A—C28—H28B109.5
C5—C6—C7118.9 (3)C25—C28—H28C109.5
C6—C7—H7A109.5H28A—C28—H28C109.5
C6—C7—H7B109.5H28B—C28—H28C109.5
H7A—C7—H7B109.5H111—O11—H112108.4
C6—C7—H7C109.5O2'—S1'—O3'112.8 (7)
H7A—C7—H7C109.5O2'—S1'—O1'112.2 (7)
H7B—C7—H7C109.5O3'—S1'—O1'109.2 (7)
C6—C8—C13120.4 (4)O2'—S1'—C22'111.1 (7)
C6—C8—C9120.7 (3)O3'—S1'—C22'103.4 (6)
C13—C8—C9118.8 (4)O1'—S1'—C22'107.7 (9)
N3—C9—C8113.7 (3)C23'—C22'—C27'117.9 (9)
N3—C9—H9A108.8C23'—C22'—S1'121.2 (9)
C8—C9—H9A108.8C27'—C22'—S1'120.9 (7)
N3—C9—H9B108.8C22'—C23'—C24'120.6 (11)
C8—C9—H9B108.8C22'—C23'—H23B119.7
H9A—C9—H9B107.7C24'—C23'—H23B119.7
N4—C10—N3113.4 (4)C25'—C24'—C23'120.4 (10)
N4—C10—H10A123.3C25'—C24'—H24B119.8
N3—C10—H10A123.3C23'—C24'—H24B119.8
C12—C11—N4110.6 (4)C24'—C25'—C26'120.0 (12)
C12—C11—H11A124.7C24'—C25'—C28'121.3 (9)
N4—C11—H11A124.7C26'—C25'—C28'118.6 (12)
C11—C12—N3106.7 (5)C27'—C26'—C25'119.9 (12)
C11—C12—H12A126.7C27'—C26'—H26B120.1
N3—C12—H12A126.7C25'—C26'—H26B120.1
C15—C13—C8119.4 (3)C26'—C27'—C22'121.1 (8)
C15—C13—C14120.6 (3)C26'—C27'—H27B119.4
C8—C13—C14120.0 (4)C22'—C27'—H27B119.4
C13—C14—H14A109.5C25'—C28'—H28D109.5
C13—C14—H14B109.5C25'—C28'—H28E109.5
H14A—C14—H14B109.5H28D—C28'—H28E109.5
C13—C14—H14C109.5C25'—C28'—H28F109.5
H14A—C14—H14C109.5H28D—C28'—H28F109.5
H14B—C14—H14C109.5H28E—C28'—H28F109.5
C13—C15—C20120.8 (3)H121—O12—H122109.1
Symmetry codes: (i) x, y1, z; (ii) x, y+1, z+1; (iii) x1, y, z; (iv) x+1, y, z+1; (v) x, y, z+1; (vi) x+1, y, z; (vii) x, y+1, z.
 

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