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The mononuclear title compound, [Mn(C7H5O5S)2(C12H8N2)2], was obtained as a second crop of crystals from the hydro­thermal reaction of manganese sulfate, potassium hydrogen 4-carboxy­benzene­sulfonate and 1,10-phenanthroline. The coordination geometry of the MnII atom is octahedral; each 4-carboxy­benzene­sulfonate anion retains a proton on the carboxyl group as each coordinates to the metal atom through only one sulfonyl O atom. Intermolecular π–π interactions and hydrogen bonds are observed in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805008020/ng6119sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805008020/ng6119Isup2.hkl
Contains datablock I

CCDC reference: 270493

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.072
  • wR factor = 0.144
  • Data-to-parameter ratio = 11.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - N4 .. 5.55 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O6 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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).

Bis(4-carboxybenzenesulfonato)bis(1,10-phenanthroline)manganese(II) top
Crystal data top
[Mn(C7H5O5S)2(C12H8N2)2]Z = 2
Mr = 817.69F(000) = 838
Triclinic, P1Dx = 1.591 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.5218 (6) ÅCell parameters from 3743 reflections
b = 13.5515 (8) Åθ = 2.4–28.0°
c = 13.6083 (8) ŵ = 0.58 mm1
α = 89.216 (1)°T = 295 K
β = 78.692 (1)°Block, pale yellow
γ = 82.348 (1)°0.35 × 0.22 × 0.17 mm
V = 1706.38 (18) Å3
Data collection top
Bruker APEX area-detector
diffractometer
5920 independent reflections
Radiation source: fine-focus sealed tube5509 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
φ and ω scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1111
Tmin = 0.823, Tmax = 0.908k = 1614
9038 measured reflectionsl = 1614
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)] = 0.072Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.144H atoms treated by a mixture of independent and constrained refinement
S = 1.25 w = 1/[σ2(Fo2) + (0.0374P)2 + 2.6715P]
where P = (Fo2 + 2Fc2)/3
5920 reflections(Δ/σ)max = 0.001
502 parametersΔρmax = 0.61 e Å3
2 restraintsΔρmin = 0.33 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.13658 (7)0.27361 (4)0.72921 (5)0.03434 (19)
S10.47532 (12)0.31021 (8)0.60750 (8)0.0385 (3)
S20.25572 (14)0.17342 (8)0.93506 (9)0.0469 (3)
N10.0760 (4)0.4297 (2)0.7897 (2)0.0375 (8)
N20.0143 (3)0.3545 (2)0.6337 (2)0.0343 (8)
N30.0419 (4)0.1879 (2)0.8020 (3)0.0379 (8)
N40.1616 (4)0.1258 (2)0.6394 (3)0.0378 (8)
O10.3189 (4)0.3085 (3)0.6285 (3)0.0622 (10)
O20.5142 (3)0.3572 (2)0.5116 (2)0.0487 (8)
O30.5567 (4)0.2154 (2)0.6160 (3)0.0652 (10)
O40.5417 (4)0.6778 (3)0.9123 (3)0.0605 (9)
O50.6826 (4)0.5553 (3)0.9694 (3)0.0636 (10)
O60.2387 (4)0.2460 (2)0.8567 (3)0.0615 (10)
O70.1271 (5)0.1715 (3)1.0082 (3)0.0792 (12)
O80.3828 (4)0.1822 (3)0.9746 (3)0.0720 (12)
O90.4677 (4)0.2229 (3)0.6320 (3)0.0625 (10)
O100.2453 (4)0.2546 (3)0.6940 (3)0.0666 (10)
C10.5077 (4)0.3913 (3)0.6992 (3)0.0340 (9)
C20.4522 (5)0.4902 (3)0.7009 (3)0.0447 (11)
H20.39740.51470.65420.054*
C30.4782 (5)0.5534 (3)0.7724 (3)0.0436 (11)
H30.43880.62010.77480.052*
C40.5620 (4)0.5179 (3)0.8399 (3)0.0343 (9)
C50.6170 (5)0.4193 (3)0.8374 (3)0.0497 (12)
H50.67350.39510.88320.060*
C60.5894 (5)0.3549 (3)0.7672 (3)0.0474 (11)
H60.62610.28770.76630.057*
C70.6029 (5)0.5837 (3)0.9145 (3)0.0428 (11)
C80.2896 (5)0.0576 (3)0.8698 (3)0.0345 (9)
C90.4130 (5)0.0371 (3)0.7970 (3)0.0483 (11)
H90.48130.08110.78510.058*
C100.4326 (5)0.0513 (4)0.7419 (3)0.0501 (12)
H100.51610.06710.69350.060*
C110.3302 (5)0.1154 (3)0.7582 (3)0.0405 (10)
C120.2091 (5)0.0936 (3)0.8310 (3)0.0461 (11)
H120.14010.13720.84250.055*
C130.1890 (5)0.0084 (3)0.8870 (3)0.0416 (10)
H130.10700.00540.93700.050*
C140.3423 (5)0.2059 (3)0.6913 (3)0.0457 (11)
C150.1257 (5)0.4679 (4)0.8635 (3)0.0510 (12)
H150.18700.42630.89630.061*
C160.0903 (6)0.5669 (4)0.8938 (4)0.0584 (14)
H160.12760.59050.94580.070*
C170.0010 (6)0.6292 (3)0.8474 (4)0.0545 (13)
H170.02360.69550.86760.065*
C180.0540 (5)0.5928 (3)0.7686 (3)0.0426 (11)
C190.1499 (5)0.6516 (3)0.7159 (4)0.0549 (13)
H190.18000.71800.73460.066*
C200.1982 (5)0.6139 (4)0.6399 (4)0.0544 (13)
H200.26130.65430.60750.065*
C210.1540 (4)0.5127 (3)0.6084 (3)0.0422 (10)
C220.1996 (5)0.4695 (4)0.5285 (4)0.0509 (12)
H220.26190.50710.49330.061*
C230.1521 (5)0.3726 (4)0.5031 (3)0.0486 (12)
H230.18080.34310.45030.058*
C240.0603 (5)0.3184 (3)0.5570 (3)0.0441 (11)
H240.02850.25220.53850.053*
C250.0116 (4)0.4917 (3)0.7415 (3)0.0339 (9)
C260.0616 (4)0.4514 (3)0.6596 (3)0.0337 (9)
C270.1383 (5)0.2169 (4)0.8844 (3)0.0483 (11)
H270.13140.27620.91570.058*
C280.2491 (5)0.1624 (4)0.9260 (4)0.0572 (13)
H280.31610.18590.98280.069*
C290.2578 (5)0.0748 (4)0.8825 (4)0.0559 (13)
H290.33100.03750.90970.067*
C300.1573 (5)0.0400 (3)0.7968 (4)0.0467 (11)
C310.1546 (6)0.0543 (4)0.7495 (4)0.0625 (15)
H310.22410.09500.77540.075*
C320.0542 (6)0.0849 (4)0.6691 (4)0.0594 (14)
H320.05650.14580.63920.071*
C330.0569 (5)0.0264 (3)0.6279 (3)0.0441 (11)
C340.1691 (6)0.0578 (3)0.5471 (3)0.0483 (12)
H340.17240.11880.51580.058*
C350.2727 (5)0.0010 (3)0.5148 (3)0.0499 (12)
H350.34810.01940.46150.060*
C360.2647 (5)0.0927 (3)0.5626 (3)0.0464 (11)
H360.33590.13280.53910.056*
C370.0513 (4)0.1005 (3)0.7584 (3)0.0371 (10)
C380.0576 (5)0.0665 (3)0.6722 (3)0.0357 (9)
H4o0.570 (6)0.714 (3)0.953 (3)0.080*
H9o0.462 (6)0.270 (3)0.594 (3)0.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0386 (4)0.0263 (3)0.0390 (4)0.0036 (3)0.0095 (3)0.0085 (3)
S10.0420 (6)0.0325 (5)0.0414 (6)0.0094 (4)0.0052 (5)0.0126 (5)
S20.0645 (8)0.0344 (6)0.0440 (7)0.0050 (5)0.0230 (6)0.0150 (5)
N10.044 (2)0.0318 (18)0.037 (2)0.0041 (15)0.0089 (16)0.0073 (15)
N20.0351 (19)0.0334 (18)0.0335 (18)0.0045 (15)0.0045 (15)0.0031 (15)
N30.036 (2)0.038 (2)0.039 (2)0.0009 (15)0.0093 (16)0.0006 (16)
N40.039 (2)0.0350 (19)0.040 (2)0.0048 (16)0.0096 (17)0.0035 (16)
O10.049 (2)0.077 (2)0.061 (2)0.0291 (18)0.0042 (17)0.0233 (18)
O20.060 (2)0.0492 (18)0.0377 (17)0.0145 (15)0.0058 (15)0.0129 (14)
O30.090 (3)0.0371 (18)0.071 (2)0.0028 (18)0.029 (2)0.0159 (16)
O40.072 (2)0.052 (2)0.065 (2)0.0044 (18)0.0309 (19)0.0261 (17)
O50.074 (2)0.075 (2)0.051 (2)0.0066 (19)0.0350 (19)0.0143 (18)
O60.090 (3)0.0392 (18)0.068 (2)0.0058 (17)0.048 (2)0.0043 (16)
O70.093 (3)0.066 (2)0.064 (2)0.007 (2)0.011 (2)0.031 (2)
O80.095 (3)0.051 (2)0.082 (3)0.0105 (19)0.059 (2)0.0293 (19)
O90.074 (3)0.057 (2)0.053 (2)0.0002 (19)0.0078 (19)0.0237 (17)
O100.077 (3)0.052 (2)0.073 (3)0.0165 (19)0.015 (2)0.0163 (18)
C10.033 (2)0.037 (2)0.031 (2)0.0077 (18)0.0024 (17)0.0048 (17)
C20.060 (3)0.031 (2)0.051 (3)0.002 (2)0.032 (2)0.004 (2)
C30.055 (3)0.030 (2)0.050 (3)0.003 (2)0.022 (2)0.0065 (19)
C40.038 (2)0.039 (2)0.026 (2)0.0082 (18)0.0041 (17)0.0057 (17)
C50.064 (3)0.048 (3)0.040 (3)0.004 (2)0.026 (2)0.004 (2)
C60.059 (3)0.034 (2)0.050 (3)0.006 (2)0.019 (2)0.007 (2)
C70.046 (3)0.049 (3)0.034 (2)0.012 (2)0.004 (2)0.009 (2)
C80.045 (2)0.030 (2)0.029 (2)0.0020 (18)0.0122 (18)0.0066 (17)
C90.050 (3)0.048 (3)0.047 (3)0.014 (2)0.006 (2)0.009 (2)
C100.043 (3)0.062 (3)0.040 (3)0.006 (2)0.002 (2)0.015 (2)
C110.053 (3)0.033 (2)0.038 (2)0.001 (2)0.019 (2)0.0025 (18)
C120.058 (3)0.042 (3)0.042 (3)0.012 (2)0.015 (2)0.000 (2)
C130.050 (3)0.040 (2)0.033 (2)0.001 (2)0.006 (2)0.0055 (19)
C140.053 (3)0.041 (3)0.044 (3)0.004 (2)0.015 (2)0.004 (2)
C150.063 (3)0.049 (3)0.043 (3)0.009 (2)0.017 (2)0.009 (2)
C160.083 (4)0.046 (3)0.048 (3)0.022 (3)0.008 (3)0.019 (2)
C170.066 (3)0.034 (2)0.057 (3)0.010 (2)0.007 (3)0.015 (2)
C180.044 (3)0.028 (2)0.048 (3)0.0063 (19)0.010 (2)0.0058 (19)
C190.048 (3)0.028 (2)0.078 (4)0.003 (2)0.011 (3)0.005 (2)
C200.041 (3)0.042 (3)0.075 (4)0.000 (2)0.005 (3)0.015 (3)
C210.028 (2)0.046 (3)0.049 (3)0.0041 (19)0.0005 (19)0.011 (2)
C220.039 (3)0.064 (3)0.052 (3)0.009 (2)0.015 (2)0.015 (2)
C230.038 (3)0.068 (3)0.044 (3)0.017 (2)0.012 (2)0.001 (2)
C240.047 (3)0.045 (3)0.042 (3)0.010 (2)0.009 (2)0.009 (2)
C250.031 (2)0.031 (2)0.036 (2)0.0055 (17)0.0027 (17)0.0021 (17)
C260.028 (2)0.034 (2)0.037 (2)0.0077 (17)0.0009 (17)0.0002 (17)
C270.045 (3)0.050 (3)0.047 (3)0.012 (2)0.014 (2)0.005 (2)
C280.043 (3)0.075 (4)0.046 (3)0.010 (3)0.003 (2)0.011 (3)
C290.043 (3)0.066 (3)0.061 (3)0.011 (2)0.015 (2)0.018 (3)
C300.045 (3)0.051 (3)0.047 (3)0.010 (2)0.016 (2)0.012 (2)
C310.071 (4)0.050 (3)0.076 (4)0.032 (3)0.021 (3)0.012 (3)
C320.084 (4)0.041 (3)0.063 (3)0.028 (3)0.025 (3)0.005 (2)
C330.061 (3)0.032 (2)0.047 (3)0.009 (2)0.026 (2)0.0008 (19)
C340.073 (3)0.034 (2)0.043 (3)0.007 (2)0.024 (2)0.009 (2)
C350.061 (3)0.044 (3)0.044 (3)0.001 (2)0.010 (2)0.009 (2)
C360.046 (3)0.041 (3)0.051 (3)0.010 (2)0.004 (2)0.006 (2)
C370.039 (2)0.035 (2)0.042 (2)0.0047 (18)0.0169 (19)0.0040 (19)
C380.042 (2)0.034 (2)0.036 (2)0.0055 (18)0.0192 (19)0.0026 (18)
Geometric parameters (Å, º) top
Mn1—O12.094 (3)C11—C121.366 (6)
Mn1—O62.155 (3)C11—C141.516 (6)
Mn1—N12.241 (3)C12—C131.363 (6)
Mn1—N22.287 (3)C12—H120.9300
Mn1—N32.248 (4)C13—H130.9300
Mn1—N42.321 (3)C15—C161.387 (6)
S1—O31.425 (3)C15—H150.9300
S1—O21.448 (3)C16—C171.356 (7)
S1—O11.464 (3)C16—H160.9300
S1—C11.772 (4)C17—C181.404 (7)
S2—O71.421 (4)C17—H170.9300
S2—O81.436 (4)C18—C251.408 (5)
S2—O61.459 (3)C18—C191.425 (7)
S2—C81.774 (4)C19—C201.343 (7)
N1—C151.330 (5)C19—H190.9300
N1—C251.358 (5)C20—C211.426 (6)
N2—C241.330 (5)C20—H200.9300
N2—C261.358 (5)C21—C261.408 (6)
N3—C271.330 (6)C21—C221.409 (7)
N3—C371.353 (5)C22—C231.357 (7)
N4—C361.323 (5)C22—H220.9300
N4—C381.362 (5)C23—C241.380 (6)
O4—C71.332 (6)C23—H230.9300
O4—H4O0.85 (5)C24—H240.9300
O5—C71.191 (5)C25—C261.435 (6)
O9—C141.297 (6)C27—C281.393 (7)
O9—H9O0.84 (4)C27—H270.9300
O10—C141.200 (5)C28—C291.354 (7)
C1—C61.368 (6)C28—H280.9300
C1—C21.373 (6)C29—C301.398 (7)
C2—C31.384 (6)C29—H290.9300
C2—H20.9300C30—C371.403 (6)
C3—C41.372 (6)C30—C311.434 (7)
C3—H30.9300C31—C321.334 (8)
C4—C51.367 (6)C31—H310.9300
C4—C71.500 (6)C32—C331.428 (7)
C5—C61.388 (6)C32—H320.9300
C5—H50.9300C33—C341.401 (7)
C6—H60.9300C33—C381.404 (6)
C8—C91.379 (6)C34—C351.353 (7)
C8—C131.381 (6)C34—H340.9300
C9—C101.394 (6)C35—C361.397 (6)
C9—H90.9300C35—H350.9300
C10—C111.375 (6)C36—H360.9300
C10—H100.9300C37—C381.440 (6)
O1—Mn1—O697.0 (2)C12—C13—C8120.4 (4)
O1—Mn1—N193.4 (1)C12—C13—H13119.8
O1—Mn1—N291.4 (1)C8—C13—H13119.8
O1—Mn1—N3159.6 (1)O10—C14—O9125.1 (5)
O1—Mn1—N487.1 (1)O10—C14—C11122.7 (5)
O6—Mn1—N185.4 (1)O9—C14—C11112.2 (4)
O6—Mn1—N2157.5 (1)N1—C15—C16122.9 (5)
O6—Mn1—N389.8 (1)N1—C15—H15118.5
O6—Mn1—N4108.7 (1)C16—C15—H15118.5
N1—Mn1—N273.2 (1)C17—C16—C15119.8 (5)
N1—Mn1—N3106.4 (1)C17—C16—H16120.1
N1—Mn1—N4165.7 (1)C15—C16—H16120.1
N2—Mn1—N389.5 (1)C16—C17—C18119.6 (4)
N2—Mn1—N492.5 (1)C16—C17—H17120.2
N3—Mn1—N472.4 (1)C18—C17—H17120.2
O3—S1—O2114.2 (2)C17—C18—C25117.2 (4)
O3—S1—O1113.6 (2)C17—C18—C19124.0 (4)
O2—S1—O1108.2 (2)C25—C18—C19118.8 (4)
O3—S1—C1108.3 (2)C20—C19—C18121.8 (4)
O2—S1—C1106.6 (2)C20—C19—H19119.1
O1—S1—C1105.5 (2)C18—C19—H19119.1
O7—S2—O8115.1 (3)C19—C20—C21120.9 (5)
O7—S2—O6112.9 (2)C19—C20—H20119.6
O8—S2—O6111.3 (2)C21—C20—H20119.6
O7—S2—C8106.8 (2)C26—C21—C22117.4 (4)
O8—S2—C8106.2 (2)C26—C21—C20119.2 (4)
O6—S2—C8103.4 (2)C22—C21—C20123.4 (4)
C15—N1—C25117.8 (4)C23—C22—C21119.6 (4)
C15—N1—Mn1125.7 (3)C23—C22—H22120.2
C25—N1—Mn1116.3 (3)C21—C22—H22120.2
C24—N2—C26117.0 (4)C22—C23—C24118.9 (4)
C24—N2—Mn1128.1 (3)C22—C23—H23120.5
C26—N2—Mn1114.9 (3)C24—C23—H23120.5
C27—N3—C37118.0 (4)N2—C24—C23124.5 (4)
C27—N3—Mn1124.7 (3)N2—C24—H24117.8
C37—N3—Mn1117.3 (3)C23—C24—H24117.8
C36—N4—C38117.3 (4)N1—C25—C18122.7 (4)
C36—N4—Mn1127.9 (3)N1—C25—C26117.8 (3)
C38—N4—Mn1114.8 (3)C18—C25—C26119.5 (4)
S1—O1—Mn1147.6 (3)N2—C26—C21122.6 (4)
C7—O4—H4O111 (4)N2—C26—C25117.7 (4)
S2—O6—Mn1141.8 (2)C21—C26—C25119.7 (4)
C14—O9—H9O106 (4)N3—C27—C28122.9 (5)
C6—C1—C2120.5 (4)N3—C27—H27118.6
C6—C1—S1119.6 (3)C28—C27—H27118.6
C2—C1—S1119.9 (3)C29—C28—C27119.0 (5)
C1—C2—C3119.7 (4)C29—C28—H28120.5
C1—C2—H2120.2C27—C28—H28120.5
C3—C2—H2120.2C28—C29—C30120.3 (5)
C4—C3—C2120.2 (4)C28—C29—H29119.8
C4—C3—H3119.9C30—C29—H29119.8
C2—C3—H3119.9C29—C30—C37117.0 (4)
C5—C4—C3119.6 (4)C29—C30—C31123.7 (5)
C5—C4—C7117.5 (4)C37—C30—C31119.3 (5)
C3—C4—C7122.9 (4)C32—C31—C30121.2 (5)
C4—C5—C6120.7 (4)C32—C31—H31119.4
C4—C5—H5119.6C30—C31—H31119.4
C6—C5—H5119.6C31—C32—C33121.6 (5)
C1—C6—C5119.3 (4)C31—C32—H32119.2
C1—C6—H6120.4C33—C32—H32119.2
C5—C6—H6120.4C34—C33—C38117.5 (4)
O5—C7—O4123.4 (4)C34—C33—C32123.6 (4)
O5—C7—C4123.8 (4)C38—C33—C32118.8 (5)
O4—C7—C4112.8 (4)C35—C34—C33119.8 (4)
C9—C8—C13120.3 (4)C35—C34—H34120.1
C9—C8—S2119.2 (3)C33—C34—H34120.1
C13—C8—S2120.3 (3)C34—C35—C36119.0 (4)
C8—C9—C10118.3 (4)C34—C35—H35120.5
C8—C9—H9120.9C36—C35—H35120.5
C10—C9—H9120.9N4—C36—C35123.7 (4)
C11—C10—C9120.8 (4)N4—C36—H36118.1
C11—C10—H10119.6C35—C36—H36118.1
C9—C10—H10119.6N3—C37—C30122.8 (4)
C12—C11—C10119.7 (4)N3—C37—C38118.0 (4)
C12—C11—C14118.8 (4)C30—C37—C38119.2 (4)
C10—C11—C14121.3 (4)N4—C38—C33122.6 (4)
C13—C12—C11120.3 (4)N4—C38—C37117.4 (4)
C13—C12—H12119.8C33—C38—C37120.0 (4)
C11—C12—H12119.8
O1—Mn1—N1—C1586.3 (4)C9—C10—C11—C121.6 (7)
O6—Mn1—N1—C1510.4 (4)C9—C10—C11—C14173.2 (4)
N3—Mn1—N1—C1598.9 (4)C10—C11—C12—C130.5 (7)
N2—Mn1—N1—C15176.7 (4)C14—C11—C12—C13174.5 (4)
N4—Mn1—N1—C15177.9 (5)C11—C12—C13—C80.9 (7)
O1—Mn1—N1—C2589.0 (3)C9—C8—C13—C121.2 (6)
O6—Mn1—N1—C25174.3 (3)S2—C8—C13—C12174.5 (3)
N3—Mn1—N1—C2585.8 (3)C12—C11—C14—O106.4 (7)
N2—Mn1—N1—C251.5 (3)C10—C11—C14—O10168.6 (5)
N4—Mn1—N1—C252.7 (7)C12—C11—C14—O9174.1 (4)
O1—Mn1—N2—C2487.3 (4)C10—C11—C14—O911.0 (6)
O6—Mn1—N2—C24160.7 (4)C25—N1—C15—C161.0 (7)
N1—Mn1—N2—C24179.6 (4)Mn1—N1—C15—C16176.2 (4)
N3—Mn1—N2—C2472.3 (4)N1—C15—C16—C170.0 (8)
N4—Mn1—N2—C240.1 (4)C15—C16—C17—C180.4 (8)
O1—Mn1—N2—C2692.7 (3)C16—C17—C18—C250.3 (7)
O6—Mn1—N2—C2619.3 (5)C16—C17—C18—C19179.1 (5)
N1—Mn1—N2—C260.4 (3)C17—C18—C19—C20179.1 (5)
N3—Mn1—N2—C26107.7 (3)C25—C18—C19—C201.5 (7)
N4—Mn1—N2—C26179.9 (3)C18—C19—C20—C210.5 (7)
O1—Mn1—N3—C27177.3 (4)C19—C20—C21—C261.7 (7)
O6—Mn1—N3—C2767.4 (3)C19—C20—C21—C22179.2 (4)
N1—Mn1—N3—C2717.8 (4)C26—C21—C22—C231.0 (6)
N2—Mn1—N3—C2790.1 (3)C20—C21—C22—C23179.9 (4)
N4—Mn1—N3—C27177.1 (4)C21—C22—C23—C240.3 (7)
O1—Mn1—N3—C372.8 (6)C26—N2—C24—C230.1 (6)
O6—Mn1—N3—C37112.6 (3)Mn1—N2—C24—C23179.9 (3)
N1—Mn1—N3—C37162.2 (3)C22—C23—C24—N20.2 (7)
N2—Mn1—N3—C3789.9 (3)C15—N1—C25—C181.8 (6)
N4—Mn1—N3—C372.9 (3)Mn1—N1—C25—C18177.4 (3)
O1—Mn1—N4—C363.5 (4)C15—N1—C25—C26178.0 (4)
O6—Mn1—N4—C3692.9 (4)Mn1—N1—C25—C262.4 (5)
N1—Mn1—N4—C3695.9 (6)C17—C18—C25—N11.5 (6)
N3—Mn1—N4—C36176.6 (4)C19—C18—C25—N1178.0 (4)
N2—Mn1—N4—C3694.7 (4)C17—C18—C25—C26178.4 (4)
O1—Mn1—N4—C38177.7 (3)C19—C18—C25—C262.2 (6)
O6—Mn1—N4—C3885.9 (3)C24—N2—C26—C210.6 (6)
N1—Mn1—N4—C3885.3 (6)Mn1—N2—C26—C21179.4 (3)
N3—Mn1—N4—C382.3 (3)C24—N2—C26—C25179.3 (4)
N2—Mn1—N4—C3886.4 (3)Mn1—N2—C26—C250.7 (4)
O3—S1—O1—Mn155.9 (4)C22—C21—C26—N21.2 (6)
O2—S1—O1—Mn1176.2 (4)C20—C21—C26—N2179.7 (4)
C1—S1—O1—Mn162.5 (4)C22—C21—C26—C25179.8 (4)
O6—Mn1—O1—S110.8 (4)C20—C21—C26—C251.0 (6)
N1—Mn1—O1—S196.6 (4)N1—C25—C26—N22.1 (5)
N3—Mn1—O1—S197.9 (5)C18—C25—C26—N2177.8 (4)
N2—Mn1—O1—S1169.8 (4)N1—C25—C26—C21179.2 (4)
N4—Mn1—O1—S197.7 (4)C18—C25—C26—C211.0 (6)
O7—S2—O6—Mn170.9 (4)C37—N3—C27—C281.3 (6)
O8—S2—O6—Mn1157.8 (3)Mn1—N3—C27—C28178.7 (3)
C8—S2—O6—Mn144.1 (4)N3—C27—C28—C291.6 (7)
O1—Mn1—O6—S2130.9 (4)C27—C28—C29—C300.3 (7)
N1—Mn1—O6—S2136.2 (4)C28—C29—C30—C371.2 (7)
N3—Mn1—O6—S229.8 (4)C28—C29—C30—C31176.6 (5)
N2—Mn1—O6—S2118.1 (4)C29—C30—C31—C32178.5 (5)
N4—Mn1—O6—S241.6 (4)C37—C30—C31—C320.8 (8)
O3—S1—C1—C65.2 (4)C30—C31—C32—C331.4 (8)
O2—S1—C1—C6128.5 (4)C31—C32—C33—C34176.3 (5)
O1—S1—C1—C6116.7 (4)C31—C32—C33—C381.4 (7)
O3—S1—C1—C2174.1 (4)C38—C33—C34—C350.0 (6)
O2—S1—C1—C250.8 (4)C32—C33—C34—C35177.8 (5)
O1—S1—C1—C264.0 (4)C33—C34—C35—C360.5 (7)
C6—C1—C2—C30.5 (7)C38—N4—C36—C350.6 (7)
S1—C1—C2—C3179.8 (4)Mn1—N4—C36—C35178.2 (3)
C1—C2—C3—C41.6 (7)C34—C35—C36—N40.8 (7)
C2—C3—C4—C51.4 (7)C27—N3—C37—C300.4 (6)
C2—C3—C4—C7175.6 (4)Mn1—N3—C37—C30179.7 (3)
C3—C4—C5—C60.2 (7)C27—N3—C37—C38176.8 (4)
C7—C4—C5—C6176.9 (4)Mn1—N3—C37—C383.3 (5)
C2—C1—C6—C50.7 (7)C29—C30—C37—N31.6 (6)
S1—C1—C6—C5178.6 (4)C31—C30—C37—N3176.3 (4)
C4—C5—C6—C10.8 (7)C29—C30—C37—C38177.9 (4)
C5—C4—C7—O51.8 (7)C31—C30—C37—C380.1 (6)
C3—C4—C7—O5175.3 (5)C36—N4—C38—C330.0 (6)
C5—C4—C7—O4178.8 (4)Mn1—N4—C38—C33179.0 (3)
C3—C4—C7—O44.2 (6)C36—N4—C38—C37177.5 (4)
O7—S2—C8—C9176.9 (4)Mn1—N4—C38—C371.5 (4)
O8—S2—C8—C953.6 (4)C34—C33—C38—N40.3 (6)
O6—S2—C8—C963.7 (4)C32—C33—C38—N4178.2 (4)
O7—S2—C8—C137.4 (4)C34—C33—C38—C37177.2 (4)
O8—S2—C8—C13130.7 (4)C32—C33—C38—C370.7 (6)
O6—S2—C8—C13112.0 (4)N3—C37—C38—N41.1 (5)
C13—C8—C9—C100.1 (7)C30—C37—C38—N4177.7 (4)
S2—C8—C9—C10175.7 (3)N3—C37—C38—C33176.4 (4)
C8—C9—C10—C111.3 (7)C30—C37—C38—C330.1 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4o···O8i0.85 (5)1.88 (4)2.713 (4)168 (6)
O9—H9o···O2ii0.84 (4)1.83 (4)2.653 (4)165 (6)
Symmetry codes: (i) x+1, y+1, z+2; (ii) x+1, y, z+1.
 

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