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The cation interacts with the anion in the title compound, [Mn(C12H8N2)2(H2O)2](C7H4O6S)·4H2O, through hydrogen bonding with the coordinated water mol­ecules in a hydrogen-bonded sheet structure. The Mn atom is in an octahedral environment in which the two water mol­ecules occupy cis positions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805004927/ww6357sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805004927/ww6357Isup2.hkl
Contains datablock I

CCDC reference: 269890

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in solvent or counterion
  • R factor = 0.065
  • wR factor = 0.148
  • Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H3W2 .. H6W2 .. 2.03 Ang.
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. Faint PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT301_ALERT_3_C Main Residue Disorder ......................... 6.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 20.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT415_ALERT_2_C Short Inter D-H..H-X H5 .. H3W2 .. 2.14 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1W1 .. H3W1 .. 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 13 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C7 H4 O6 S
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 2 ALERT type 3 Indicator that the structure quality may be low 3 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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

cis-Diaquabis(1,10-phenanthroline)manganese(II) 3-carboxylato-4-hydroxybenzenesulfonate tetrahydrate top
Crystal data top
[Mn(C12H8N2)2(H2O)2]·C7H4O6S·4H2OZ = 2
Mr = 739.61F(000) = 766
Triclinic, P1Dx = 1.496 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.0639 (6) ÅCell parameters from 4195 reflections
b = 12.2445 (7) Åθ = 2.4–24.3°
c = 13.9291 (8) ŵ = 0.54 mm1
α = 96.985 (1)°T = 295 K
β = 101.406 (1)°Prism, faint yellow
γ = 98.851 (1)°0.33 × 0.23 × 0.19 mm
V = 1641.90 (17) Å3
Data collection top
Bruker APEX area-detector
diffractometer
5737 independent reflections
Radiation source: fine-focus sealed tube5163 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
φ and ω scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1111
Tmin = 0.859, Tmax = 0.905k = 1414
11924 measured reflectionsl = 1616
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)] = 0.065Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.148H-atom parameters constrained
S = 1.20 w = 1/[σ2(Fo2) + (0.0576P)2 + 1.2662P]
where P = (Fo2 + 2Fc2)/3
5737 reflections(Δ/σ)max = 0.001
481 parametersΔρmax = 0.45 e Å3
78 restraintsΔρmin = 0.32 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mn10.51204 (5)0.73751 (4)0.76285 (4)0.03757 (18)
S11.08760 (15)0.91597 (10)1.31928 (8)0.0707 (4)
O10.9051 (3)0.8504 (3)0.9288 (2)0.0638 (8)
O20.9856 (4)0.7050 (3)0.8662 (2)0.0730 (9)
O31.1205 (4)0.5959 (3)0.9788 (3)0.0890 (11)
H3o1.06550.60370.92630.107*
O41.2203 (6)0.9948 (4)1.3364 (4)0.109 (2)0.808 (9)
O51.0814 (6)0.8596 (4)1.4019 (3)0.0756 (15)0.808 (9)
O60.9753 (5)0.9727 (4)1.2907 (3)0.095 (2)0.808 (9)
O4'1.1297 (15)1.0290 (7)1.3112 (11)0.052 (5)0.192 (9)
O5'1.168 (2)0.8791 (17)1.4027 (14)0.106 (9)0.192 (9)
O6'0.9401 (9)0.8893 (15)1.3193 (15)0.101 (8)0.192 (9)
O1w0.4231 (3)0.8017 (2)0.6339 (2)0.0599 (7)
H1w10.44940.87040.63100.072*
H1w20.33550.78590.61790.072*
O2w0.7035 (3)0.8466 (2)0.77861 (19)0.0512 (7)
H2w10.77270.84310.82300.061*
H2w20.72480.89190.74090.061*
O3w0.4974 (12)1.0235 (11)0.6213 (17)0.114 (5)0.54 (4)
H3w10.58571.02130.63120.137*
H3w20.48331.07530.65880.137*
O3w'0.4985 (12)0.9853 (18)0.5689 (18)0.100 (6)0.46 (4)
O4w0.1527 (3)0.7350 (3)0.5530 (2)0.0686 (8)
H4w10.13090.77330.50700.082*
H4w20.10200.74400.59460.082*
O5w0.0025 (3)0.7852 (3)0.6884 (2)0.0693 (8)
H5w10.00790.85400.69220.083*
H5w20.00560.76450.74420.083*
O6w0.2340 (6)1.0299 (4)0.5889 (4)0.1411 (19)
H6w10.17390.98310.54440.169*
H6w20.29851.05780.56280.169*
N10.5772 (3)0.6968 (2)0.9166 (2)0.0430 (7)
N20.4057 (3)0.8390 (2)0.8604 (2)0.0388 (7)
N30.3297 (3)0.5920 (2)0.7250 (2)0.0400 (7)
N40.5796 (3)0.5920 (3)0.6805 (2)0.0438 (7)
C10.6608 (5)0.6277 (4)0.9444 (3)0.0623 (12)
H10.69550.58880.89620.075*
C20.6995 (6)0.6100 (5)1.0418 (4)0.0828 (16)
H20.75770.55981.05800.099*
C30.6511 (6)0.6673 (5)1.1128 (4)0.0847 (16)
H30.67740.65741.17860.102*
C40.5617 (5)0.7413 (4)1.0877 (3)0.0586 (11)
C50.5050 (6)0.8051 (5)1.1576 (3)0.0747 (14)
H50.52890.79841.22430.090*
C60.4191 (5)0.8739 (4)1.1299 (3)0.0654 (12)
H60.38380.91371.17720.078*
C70.3810 (4)0.8870 (3)1.0288 (3)0.0476 (9)
C80.2898 (4)0.9575 (3)0.9944 (4)0.0570 (11)
H80.25000.99731.03870.068*
C90.2600 (4)0.9675 (3)0.8975 (4)0.0576 (11)
H90.19991.01390.87470.069*
C100.3205 (4)0.9073 (3)0.8321 (3)0.0500 (10)
H100.30020.91540.76550.060*
C110.4356 (3)0.8280 (3)0.9575 (3)0.0371 (8)
C120.5276 (4)0.7533 (3)0.9877 (3)0.0413 (8)
C130.2090 (4)0.5923 (3)0.7480 (3)0.0513 (10)
H130.19590.65650.78530.062*
C140.1004 (4)0.5022 (4)0.7199 (3)0.0595 (11)
H140.01720.50580.73870.071*
C150.1178 (5)0.4090 (4)0.6647 (3)0.0643 (12)
H150.04550.34820.64430.077*
C160.2441 (4)0.4036 (3)0.6380 (3)0.0504 (10)
C170.2714 (6)0.3076 (4)0.5819 (3)0.0696 (13)
H170.20210.24480.55970.083*
C180.3951 (6)0.3062 (3)0.5605 (3)0.0691 (13)
H180.41020.24220.52420.083*
C190.5048 (5)0.4014 (3)0.5923 (3)0.0504 (10)
C200.6351 (5)0.4064 (4)0.5696 (3)0.0628 (12)
H200.65500.34480.53280.075*
C210.7314 (5)0.5001 (4)0.6010 (3)0.0633 (12)
H210.81780.50360.58590.076*
C220.7003 (4)0.5920 (4)0.6566 (3)0.0559 (10)
H220.76770.65610.67770.067*
C230.4816 (4)0.4983 (3)0.6478 (2)0.0410 (8)
C240.3489 (4)0.4985 (3)0.6709 (2)0.0397 (8)
C250.9709 (4)0.7736 (4)0.9379 (3)0.0518 (10)
C261.0374 (4)0.7573 (3)1.0400 (3)0.0465 (9)
C271.1064 (5)0.6677 (4)1.0555 (4)0.0603 (11)
C281.1635 (5)0.6529 (4)1.1510 (4)0.0759 (15)
H281.20710.59231.16100.091*
C291.1558 (5)0.7269 (4)1.2305 (4)0.0668 (12)
H291.19460.71651.29430.080*
C301.0906 (4)0.8177 (3)1.2168 (3)0.0496 (9)
C311.0327 (4)0.8320 (3)1.1224 (3)0.0455 (9)
H310.98940.89301.11320.055*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0368 (3)0.0390 (3)0.0365 (3)0.0101 (2)0.0084 (2)0.0003 (2)
S10.0990 (10)0.0601 (7)0.0450 (6)0.0031 (7)0.0007 (6)0.0167 (5)
O10.0632 (18)0.075 (2)0.0500 (17)0.0284 (16)0.0030 (14)0.0020 (14)
O20.091 (2)0.074 (2)0.0582 (19)0.0243 (18)0.0251 (17)0.0012 (16)
O30.124 (3)0.074 (2)0.095 (3)0.054 (2)0.053 (2)0.020 (2)
O40.128 (5)0.081 (3)0.093 (3)0.027 (3)0.009 (3)0.030 (3)
O50.110 (4)0.066 (3)0.051 (2)0.006 (3)0.015 (2)0.0242 (19)
O60.140 (5)0.089 (4)0.059 (3)0.058 (3)0.001 (3)0.008 (2)
O4'0.057 (8)0.056 (8)0.057 (8)0.026 (6)0.026 (6)0.018 (6)
O5'0.126 (13)0.101 (12)0.090 (11)0.028 (9)0.013 (9)0.023 (8)
O6'0.106 (11)0.094 (11)0.101 (11)0.005 (8)0.050 (8)0.007 (8)
O1w0.0584 (18)0.0693 (19)0.0513 (16)0.0180 (15)0.0047 (13)0.0109 (14)
O2w0.0413 (14)0.0578 (16)0.0522 (16)0.0030 (12)0.0049 (12)0.0161 (13)
O3w0.159 (7)0.083 (6)0.097 (9)0.021 (5)0.026 (6)0.004 (6)
O3w'0.108 (7)0.106 (9)0.088 (9)0.018 (5)0.028 (5)0.016 (7)
O4w0.067 (2)0.090 (2)0.0553 (18)0.0296 (17)0.0118 (15)0.0199 (16)
O5w0.077 (2)0.066 (2)0.073 (2)0.0209 (17)0.0278 (17)0.0149 (16)
O6w0.176 (5)0.102 (3)0.126 (4)0.011 (3)0.018 (4)0.010 (3)
N10.0438 (17)0.0435 (17)0.0466 (17)0.0160 (14)0.0132 (14)0.0102 (14)
N20.0335 (15)0.0387 (16)0.0430 (17)0.0091 (13)0.0069 (13)0.0016 (13)
N30.0384 (16)0.0406 (17)0.0404 (16)0.0077 (13)0.0093 (13)0.0028 (13)
N40.0408 (17)0.0499 (18)0.0412 (17)0.0126 (14)0.0099 (14)0.0029 (14)
C10.063 (3)0.062 (3)0.074 (3)0.033 (2)0.021 (2)0.024 (2)
C20.087 (4)0.092 (4)0.087 (4)0.046 (3)0.016 (3)0.048 (3)
C30.100 (4)0.104 (4)0.060 (3)0.030 (3)0.015 (3)0.044 (3)
C40.070 (3)0.063 (3)0.047 (2)0.011 (2)0.016 (2)0.020 (2)
C50.094 (4)0.092 (4)0.038 (2)0.003 (3)0.025 (2)0.010 (2)
C60.074 (3)0.068 (3)0.054 (3)0.000 (2)0.033 (2)0.005 (2)
C70.044 (2)0.040 (2)0.056 (2)0.0027 (17)0.0237 (18)0.0051 (17)
C80.044 (2)0.048 (2)0.078 (3)0.0044 (18)0.027 (2)0.014 (2)
C90.040 (2)0.047 (2)0.083 (3)0.0176 (18)0.009 (2)0.003 (2)
C100.041 (2)0.047 (2)0.059 (2)0.0146 (18)0.0007 (18)0.0032 (18)
C110.0302 (17)0.0367 (19)0.043 (2)0.0007 (14)0.0131 (15)0.0001 (15)
C120.0399 (19)0.043 (2)0.041 (2)0.0037 (16)0.0099 (16)0.0077 (16)
C130.046 (2)0.055 (2)0.053 (2)0.0069 (19)0.0142 (18)0.0050 (19)
C140.045 (2)0.071 (3)0.061 (3)0.004 (2)0.012 (2)0.012 (2)
C150.058 (3)0.066 (3)0.058 (3)0.013 (2)0.004 (2)0.012 (2)
C160.065 (3)0.042 (2)0.040 (2)0.0014 (19)0.0060 (19)0.0081 (17)
C170.095 (4)0.045 (2)0.060 (3)0.005 (2)0.015 (3)0.001 (2)
C180.110 (4)0.037 (2)0.057 (3)0.019 (3)0.015 (3)0.005 (2)
C190.076 (3)0.047 (2)0.0331 (19)0.030 (2)0.0080 (19)0.0062 (16)
C200.087 (3)0.070 (3)0.040 (2)0.047 (3)0.010 (2)0.004 (2)
C210.060 (3)0.098 (4)0.042 (2)0.047 (3)0.012 (2)0.006 (2)
C220.046 (2)0.072 (3)0.051 (2)0.019 (2)0.0106 (19)0.005 (2)
C230.054 (2)0.040 (2)0.0296 (18)0.0166 (17)0.0050 (16)0.0073 (15)
C240.051 (2)0.0378 (19)0.0302 (17)0.0069 (16)0.0058 (15)0.0100 (15)
C250.044 (2)0.057 (3)0.051 (2)0.0048 (19)0.0101 (18)0.004 (2)
C260.037 (2)0.050 (2)0.058 (2)0.0088 (17)0.0179 (17)0.0137 (19)
C270.063 (3)0.054 (3)0.079 (3)0.022 (2)0.036 (2)0.024 (2)
C280.085 (3)0.073 (3)0.099 (4)0.048 (3)0.043 (3)0.050 (3)
C290.065 (3)0.081 (3)0.065 (3)0.024 (3)0.014 (2)0.039 (3)
C300.047 (2)0.051 (2)0.055 (2)0.0067 (18)0.0123 (18)0.0220 (19)
C310.038 (2)0.051 (2)0.051 (2)0.0121 (17)0.0091 (17)0.0162 (18)
Geometric parameters (Å, º) top
Mn1—O2w2.125 (3)C4—C51.434 (6)
Mn1—O1w2.138 (3)C5—C61.333 (7)
Mn1—N12.252 (3)C5—H50.9300
Mn1—N22.260 (3)C6—C71.420 (6)
Mn1—N32.281 (3)C6—H60.9300
Mn1—N42.266 (3)C7—C111.405 (5)
S1—O4'1.408 (7)C7—C81.410 (6)
S1—O51.419 (3)C8—C91.348 (6)
S1—O61.431 (4)C8—H80.9300
S1—O5'1.440 (7)C9—C101.392 (6)
S1—O6'1.470 (7)C9—H90.9300
S1—O41.481 (4)C10—H100.9300
S1—C301.759 (4)C11—C121.438 (5)
O1—C251.236 (5)C13—C141.385 (6)
O2—C251.272 (5)C13—H130.9300
O3—C271.343 (5)C14—C151.351 (6)
O3—H3o0.8501C14—H140.9300
O1w—H1w10.85C15—C161.402 (6)
O1w—H1w20.85C15—H150.9300
O2w—H2w10.85C16—C241.406 (5)
O2w—H2w20.84C16—C171.424 (6)
O3w—H3w10.88C17—C181.337 (7)
O3w—H3w20.82C17—H170.9300
O4w—H4w10.85C18—C191.435 (6)
O4w—H4w20.85C18—H180.9300
O5w—H5w10.85C19—C201.402 (6)
O5w—H5w20.85C19—C231.411 (5)
O6w—H6w10.86C20—C211.347 (7)
O6w—H6w20.85C20—H200.9300
N1—C11.321 (5)C21—C221.399 (6)
N1—C121.358 (5)C21—H210.9300
N2—C101.325 (5)C22—H220.9300
N2—C111.354 (4)C23—C241.435 (5)
N3—C131.317 (5)C25—C261.498 (5)
N3—C241.353 (4)C26—C311.391 (5)
N4—C221.322 (5)C26—C271.402 (5)
N4—C231.358 (5)C27—C281.387 (7)
C1—C21.388 (6)C28—C291.365 (7)
C1—H10.9300C28—H280.9300
C2—C31.355 (7)C29—C301.389 (6)
C2—H20.9300C29—H290.9300
C3—C41.398 (7)C30—C311.374 (5)
C3—H30.9300C31—H310.9300
C4—C121.399 (5)
O1w—Mn1—O2w91.6 (1)C11—C7—C6119.7 (4)
O1w—Mn1—N1166.2 (1)C8—C7—C6123.5 (4)
O1w—Mn1—N292.4 (1)C9—C8—C7120.3 (4)
O1w—Mn1—N389.0 (1)C9—C8—H8119.8
O1w—Mn1—N496.1 (1)C7—C8—H8119.8
O2w—Mn1—N191.2 (1)C8—C9—C10119.1 (4)
O2w—Mn1—N2101.7 (1)C8—C9—H9120.5
O2w—Mn1—N3166.5 (1)C10—C9—H9120.5
O2w—Mn1—N493.5 (1)N2—C10—C9123.0 (4)
N1—Mn1—N273.8 (1)N2—C10—H10118.5
N1—Mn1—N391.4 (1)C9—C10—H10118.5
N1—Mn1—N497.2 (1)N2—C11—C7122.4 (3)
N2—Mn1—N391.7 (1)N2—C11—C12118.1 (3)
N2—Mn1—N4162.3 (1)C7—C11—C12119.4 (3)
N3—Mn1—N473.1 (1)N1—C12—C4122.8 (3)
O4'—S1—O5132.7 (6)N1—C12—C11117.8 (3)
O4'—S1—O666.4 (6)C4—C12—C11119.4 (3)
O5—S1—O6115.0 (3)N3—C13—C14123.7 (4)
O4'—S1—O5'114.4 (7)N3—C13—H13118.2
O4'—S1—O6'112.2 (6)C14—C13—H13118.2
O5—S1—O6'75.0 (8)C15—C14—C13118.6 (4)
O6—S1—O6'47.6 (7)C15—C14—H14120.7
O5'—S1—O6'110.0 (6)C13—C14—H14120.7
O5—S1—O4110.6 (3)C14—C15—C16120.4 (4)
O6—S1—O4109.9 (3)C14—C15—H15119.8
O5'—S1—O478.6 (8)C16—C15—H15119.8
O6'—S1—O4152.5 (7)C15—C16—C24117.0 (4)
O4'—S1—C30115.7 (6)C15—C16—C17123.8 (4)
O5—S1—C30108.6 (2)C24—C16—C17119.2 (4)
O6—S1—C30107.8 (2)C18—C17—C16121.1 (4)
O5'—S1—C30104.3 (10)C18—C17—H17119.4
O6'—S1—C3098.9 (8)C16—C17—H17119.4
O4—S1—C30104.2 (3)C17—C18—C19121.4 (4)
C27—O3—H3o109.5C17—C18—H18119.3
Mn1—O1w—H1w1118.0C19—C18—H18119.3
Mn1—O1w—H1w2114.1C20—C19—C23116.7 (4)
H1w1—O1w—H1w2109.3C20—C19—C18124.1 (4)
Mn1—O2w—H2w1120.9C23—C19—C18119.1 (4)
Mn1—O2w—H2w2127.6C21—C20—C19120.2 (4)
H2w1—O2w—H2w2111.1C21—C20—H20119.9
H3w1—O3w—H3w2110.8C19—C20—H20119.9
H4w1—O4w—H4w2108.5C20—C21—C22119.3 (4)
H5w1—O5w—H5w2109.2C20—C21—H21120.3
H6w1—O6w—H6w2108.9C22—C21—H21120.3
C1—N1—C12117.7 (3)N4—C22—C21123.1 (4)
C1—N1—Mn1127.0 (3)N4—C22—H22118.4
C12—N1—Mn1115.2 (2)C21—C22—H22118.4
C10—N2—C11118.3 (3)N4—C23—C19122.9 (4)
C10—N2—Mn1126.7 (3)N4—C23—C24118.1 (3)
C11—N2—Mn1114.9 (2)C19—C23—C24119.0 (4)
C13—N3—C24118.2 (3)N3—C24—C16122.1 (3)
C13—N3—Mn1126.4 (3)N3—C24—C23117.8 (3)
C24—N3—Mn1115.4 (2)C16—C24—C23120.1 (3)
C22—N4—C23117.6 (3)O1—C25—O2124.7 (4)
C22—N4—Mn1126.7 (3)O1—C25—C26118.8 (4)
C23—N4—Mn1115.5 (2)O2—C25—C26116.5 (4)
N1—C1—C2123.4 (4)C31—C26—C27118.2 (4)
N1—C1—H1118.3C31—C26—C25120.4 (3)
C2—C1—H1118.3C27—C26—C25121.5 (4)
C3—C2—C1118.8 (4)O3—C27—C28118.8 (4)
C3—C2—H2120.6O3—C27—C26121.1 (4)
C1—C2—H2120.6C28—C27—C26120.1 (4)
C2—C3—C4120.3 (4)C29—C28—C27120.3 (4)
C2—C3—H3119.9C29—C28—H28119.9
C4—C3—H3119.9C27—C28—H28119.9
C12—C4—C3117.0 (4)C28—C29—C30120.5 (4)
C12—C4—C5118.8 (4)C28—C29—H29119.7
C3—C4—C5124.2 (4)C30—C29—H29119.7
C6—C5—C4122.0 (4)C31—C30—C29119.3 (4)
C6—C5—H5119.0C31—C30—S1120.4 (3)
C4—C5—H5119.0C29—C30—S1120.3 (3)
C5—C6—C7120.6 (4)C30—C31—C26121.4 (4)
C5—C6—H6119.7C30—C31—H31119.3
C7—C6—H6119.7C26—C31—H31119.3
C11—C7—C8116.8 (4)
O2w—Mn1—N1—C178.1 (3)C5—C4—C12—C110.8 (6)
O1w—Mn1—N1—C1179.5 (4)N2—C11—C12—N11.1 (5)
N2—Mn1—N1—C1180.0 (4)C7—C11—C12—N1179.3 (3)
N4—Mn1—N1—C115.6 (4)N2—C11—C12—C4179.2 (3)
N3—Mn1—N1—C188.7 (3)C7—C11—C12—C40.4 (5)
O2w—Mn1—N1—C1299.5 (3)C24—N3—C13—C140.1 (6)
O1w—Mn1—N1—C121.9 (6)Mn1—N3—C13—C14177.7 (3)
N2—Mn1—N1—C122.3 (2)N3—C13—C14—C150.9 (6)
N4—Mn1—N1—C12166.8 (2)C13—C14—C15—C161.0 (6)
N3—Mn1—N1—C1293.7 (3)C14—C15—C16—C240.2 (6)
O2w—Mn1—N2—C1093.2 (3)C14—C15—C16—C17178.6 (4)
O1w—Mn1—N2—C101.1 (3)C15—C16—C17—C18178.4 (4)
N1—Mn1—N2—C10179.0 (3)C24—C16—C17—C180.4 (6)
N4—Mn1—N2—C10117.9 (4)C16—C17—C18—C190.5 (7)
N3—Mn1—N2—C1088.0 (3)C17—C18—C19—C20177.9 (4)
O2w—Mn1—N2—C1186.0 (2)C17—C18—C19—C230.3 (6)
O1w—Mn1—N2—C11178.1 (2)C23—C19—C20—C210.5 (6)
N1—Mn1—N2—C111.8 (2)C18—C19—C20—C21178.7 (4)
N4—Mn1—N2—C1162.9 (4)C19—C20—C21—C220.2 (6)
N3—Mn1—N2—C1192.8 (2)C23—N4—C22—C211.0 (6)
O2w—Mn1—N3—C13176.9 (4)Mn1—N4—C22—C21176.6 (3)
O1w—Mn1—N3—C1384.2 (3)C20—C21—C22—N40.1 (6)
N1—Mn1—N3—C1382.0 (3)C22—N4—C23—C191.7 (5)
N2—Mn1—N3—C138.1 (3)Mn1—N4—C23—C19177.8 (3)
N4—Mn1—N3—C13179.0 (3)C22—N4—C23—C24178.2 (3)
O2w—Mn1—N3—C240.9 (6)Mn1—N4—C23—C242.1 (4)
O1w—Mn1—N3—C2493.6 (2)C20—C19—C23—N41.4 (5)
N1—Mn1—N3—C24100.2 (2)C18—C19—C23—N4179.8 (3)
N2—Mn1—N3—C24174.0 (2)C20—C19—C23—C24178.4 (3)
N4—Mn1—N3—C243.1 (2)C18—C19—C23—C240.1 (5)
O2w—Mn1—N4—C220.6 (3)C13—N3—C24—C160.9 (5)
O1w—Mn1—N4—C2291.3 (3)Mn1—N3—C24—C16177.2 (3)
N1—Mn1—N4—C2292.3 (3)C13—N3—C24—C23178.8 (3)
N2—Mn1—N4—C22150.2 (4)Mn1—N3—C24—C233.2 (4)
N3—Mn1—N4—C22178.4 (3)C15—C16—C24—N30.7 (5)
O2w—Mn1—N4—C23176.3 (2)C17—C16—C24—N3179.6 (3)
O1w—Mn1—N4—C2384.4 (2)C15—C16—C24—C23178.9 (3)
N1—Mn1—N4—C2392.1 (2)C17—C16—C24—C230.1 (5)
N2—Mn1—N4—C2334.1 (5)N4—C23—C24—N30.8 (5)
N3—Mn1—N4—C232.7 (2)C19—C23—C24—N3179.4 (3)
C12—N1—C1—C20.2 (7)N4—C23—C24—C16179.6 (3)
Mn1—N1—C1—C2177.8 (4)C19—C23—C24—C160.3 (5)
N1—C1—C2—C30.9 (8)O1—C25—C26—C314.2 (6)
C1—C2—C3—C41.1 (9)O2—C25—C26—C31176.7 (4)
C2—C3—C4—C120.8 (8)O1—C25—C26—C27176.2 (4)
C2—C3—C4—C5179.8 (5)O2—C25—C26—C272.9 (6)
C12—C4—C5—C61.2 (7)C31—C26—C27—O3176.7 (4)
C3—C4—C5—C6179.4 (5)C25—C26—C27—O32.9 (6)
C4—C5—C6—C70.4 (7)C31—C26—C27—C282.3 (6)
C5—C6—C7—C110.8 (6)C25—C26—C27—C28178.1 (4)
C5—C6—C7—C8179.4 (4)O3—C27—C28—C29177.4 (5)
C11—C7—C8—C91.0 (5)C26—C27—C28—C291.6 (7)
C6—C7—C8—C9178.8 (4)C27—C28—C29—C300.2 (7)
C7—C8—C9—C100.0 (6)C28—C29—C30—C310.4 (7)
C11—N2—C10—C90.4 (5)C28—C29—C30—S1177.3 (4)
Mn1—N2—C10—C9179.5 (3)O4'—S1—C30—C3148.1 (8)
C8—C9—C10—N20.7 (6)O5—S1—C30—C31148.9 (4)
C10—N2—C11—C70.7 (5)O6—S1—C30—C3123.6 (4)
Mn1—N2—C11—C7178.5 (3)O5'—S1—C30—C31174.8 (9)
C10—N2—C11—C12179.7 (3)O6'—S1—C30—C3171.8 (9)
Mn1—N2—C11—C121.0 (4)O4—S1—C30—C3193.1 (4)
C8—C7—C11—N21.4 (5)O4'—S1—C30—C29129.6 (8)
C6—C7—C11—N2178.4 (3)O5—S1—C30—C2933.4 (4)
C8—C7—C11—C12179.0 (3)O6—S1—C30—C29158.7 (4)
C6—C7—C11—C121.2 (5)O5'—S1—C30—C292.9 (10)
C1—N1—C12—C40.2 (6)O6'—S1—C30—C29110.5 (9)
Mn1—N1—C12—C4177.7 (3)O4—S1—C30—C2984.6 (4)
C1—N1—C12—C11179.5 (3)C29—C30—C31—C260.3 (6)
Mn1—N1—C12—C112.7 (4)S1—C30—C31—C26178.0 (3)
C3—C4—C12—N10.1 (6)C27—C26—C31—C301.7 (5)
C5—C4—C12—N1179.5 (4)C25—C26—C31—C30178.7 (3)
C3—C4—C12—C11179.8 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3o···O20.851.782.512 (5)143
O1w—H1w1···O3w0.851.892.74 (1)177
O1w—H1w2···O4w0.851.862.687 (4)166
O2w—H2w1···O10.851.762.601 (4)170
O2w—H2w2···O4i0.841.942.776 (5)175
O2w—H2w2···O4i0.841.942.685 (13)147
O3w—H3w1···O4i0.881.962.84 (1)174
O4w—H4w1···O5ii0.851.942.791 (5)180
O4w—H4w1···O5ii0.852.112.91 (2)156
O4w—H4w2···O5w0.851.902.748 (4)172
O5w—H5w1···O6iii0.852.072.908 (6)168
O5w—H5w1···O4iii0.852.022.78 (1)148
O5w—H5w2···O2iv0.851.942.791 (4)175
O6w—H6w1···O5ii0.862.283.098 (7)160
O6w—H6w1···O5ii0.862.202.89 (2)137
O6w—H6w2···O3w0.852.132.61 (1)116
Symmetry codes: (i) x+2, y+2, z+2; (ii) x1, y, z1; (iii) x+1, y+2, z+2; (iv) x1, y, z.
 

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