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The Mn atom in the title compound, [Mn(C7H4O6S)(C10H8N2)2(H2O)]·2H2O, is coordinated by the two N-heterocycles, a water mol­ecule and a 3-carboxyl­ato-4-hydroxy­benzene­sulfonate dianion through the carboxyl­ate group, thus imposing an octahedral environment on the metal atom. The coordinated and uncoordinated water mol­ecules, the carboxyl­ate and sulfonate groups interact via hydrogen bonds, producing a three-dimensional network architecture.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002321/is6038sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002321/is6038Isup2.hkl
Contains datablock I

CCDC reference: 263577

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.048
  • wR factor = 0.125
  • Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1 PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
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 1 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 1 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.

Aquabis(2,2'-bipyridine)(3-carboxylato-4-hydroxybenzenesulfonato)manganese(II) dihydrate top
Crystal data top
[Mn(C7H4O6S)(C10H8N2)2(H2O)]·2H2OZ = 2
Mr = 637.52F(000) = 658
Triclinic, P1Dx = 1.469 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.8406 (6) ÅCell parameters from 3913 reflections
b = 10.1729 (6) Åθ = 2.5–25.9°
c = 15.2354 (9) ŵ = 0.59 mm1
α = 73.5009 (13)°T = 298 K
β = 84.7304 (14)°Block, pale yellow
γ = 80.7830 (13)°0.33 × 0.22 × 0.14 mm
V = 1441.76 (15) Å3
Data collection top
Bruker APEX area-detector
diffractometer
6350 independent reflections
Radiation source: fine-focus sealed tube5289 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
φ and ω scansθmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1212
Tmin = 0.829, Tmax = 0.922k = 1313
12401 measured reflectionsl = 1919
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.125H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0667P)2 + 0.2944P]
where P = (Fo2 + 2Fc2)/3
6350 reflections(Δ/σ)max = 0.001
435 parametersΔρmax = 0.37 e Å3
22 restraintsΔρmin = 0.25 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mn10.66514 (3)0.37459 (3)0.72077 (2)0.03845 (12)
S10.15269 (8)0.89654 (6)0.70579 (5)0.05640 (19)
N10.8862 (2)0.3996 (2)0.67331 (14)0.0452 (5)
N20.6648 (2)0.5723 (2)0.60489 (13)0.0434 (4)
N30.6575 (2)0.5032 (2)0.82460 (14)0.0471 (5)
N40.7248 (2)0.2279 (2)0.85734 (13)0.0478 (5)
O10.44885 (17)0.40819 (18)0.73177 (13)0.0527 (4)
O20.3487 (2)0.25030 (18)0.83930 (13)0.0633 (5)
O30.1105 (2)0.3160 (2)0.90628 (15)0.0719 (6)
H3o0.186 (2)0.270 (3)0.892 (2)0.084 (12)*
O40.0882 (4)0.9232 (3)0.6222 (2)0.0720 (11)0.744 (8)
O50.0903 (6)0.9790 (3)0.7650 (2)0.0935 (19)0.744 (8)
O60.3019 (3)0.9051 (3)0.6895 (3)0.0826 (15)0.744 (8)
O4'0.1969 (18)0.8908 (10)0.6132 (5)0.093 (5)0.256 (8)
O5'0.0076 (7)0.9608 (10)0.6994 (11)0.114 (7)0.256 (8)
O6'0.2380 (17)0.9483 (12)0.7500 (8)0.106 (7)0.256 (8)
O1w0.6617 (2)0.2168 (2)0.65556 (15)0.0643 (5)
H1w10.722 (3)0.183 (3)0.621 (2)0.089 (12)*
H1w20.603 (3)0.162 (3)0.676 (2)0.077 (11)*
O2w0.8646 (3)0.1236 (3)0.55065 (18)0.0786 (6)
H2w10.863 (4)0.111 (5)0.4981 (15)0.117 (16)*
H2w20.906 (4)0.050 (2)0.585 (2)0.102 (14)*
O3w0.4783 (3)0.0517 (2)0.7500 (2)0.0797 (7)
H3w10.421 (3)0.013 (4)0.732 (3)0.102 (14)*
H3w20.434 (4)0.105 (3)0.779 (3)0.105 (14)*
C10.3550 (3)0.3727 (2)0.79118 (16)0.0441 (5)
C20.2405 (2)0.4824 (2)0.80386 (15)0.0380 (5)
C30.1232 (3)0.4484 (3)0.86009 (17)0.0473 (6)
C40.0179 (3)0.5516 (3)0.8691 (2)0.0604 (7)
H40.05930.52910.90720.072*
C50.0260 (3)0.6869 (3)0.8223 (2)0.0570 (7)
H50.04660.75540.82780.068*
C60.1415 (2)0.7224 (2)0.76685 (16)0.0414 (5)
C70.2473 (2)0.6202 (2)0.75835 (15)0.0379 (5)
H70.32510.64390.72130.046*
C80.9940 (3)0.2999 (3)0.69448 (19)0.0543 (6)
H80.97810.21310.73130.065*
C91.1268 (3)0.3198 (3)0.6643 (2)0.0601 (7)
H91.19900.24750.67890.072*
C101.1507 (3)0.4485 (3)0.6123 (2)0.0620 (7)
H101.24010.46540.59230.074*
C111.0408 (3)0.5533 (3)0.58965 (19)0.0554 (6)
H111.05540.64150.55460.067*
C120.9093 (2)0.5250 (2)0.61983 (16)0.0431 (5)
C130.7843 (3)0.6253 (2)0.58981 (16)0.0452 (5)
C140.7885 (3)0.7626 (3)0.5432 (2)0.0700 (9)
H140.87110.79910.53470.084*
C150.6695 (4)0.8450 (3)0.5094 (2)0.0822 (10)
H150.67120.93760.47790.099*
C160.5489 (3)0.7903 (3)0.5221 (2)0.0712 (9)
H160.46790.84390.49840.085*
C170.5504 (3)0.6541 (3)0.57102 (18)0.0554 (6)
H170.46810.61700.58100.067*
C180.6192 (3)0.6399 (3)0.8062 (2)0.0584 (7)
H180.60000.68940.74620.070*
C190.6066 (3)0.7110 (3)0.8718 (2)0.0626 (7)
H190.58020.80630.85640.075*
C200.6339 (3)0.6379 (3)0.9602 (2)0.0622 (7)
H200.62670.68331.00590.075*
C210.6722 (3)0.4972 (3)0.98081 (18)0.0544 (6)
H210.68980.44621.04080.065*
C220.6842 (2)0.4317 (3)0.91168 (16)0.0424 (5)
C230.7262 (2)0.2796 (3)0.92914 (16)0.0450 (5)
C240.7660 (3)0.1944 (3)1.01380 (19)0.0677 (8)
H240.76530.23111.06330.081*
C250.8065 (4)0.0555 (3)1.0243 (2)0.0800 (10)
H250.83450.00231.08070.096*
C260.8054 (4)0.0028 (3)0.9516 (2)0.0779 (9)
H260.83210.09110.95760.093*
C270.7640 (3)0.0916 (3)0.8691 (2)0.0648 (8)
H270.76310.05580.81940.078*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0448 (2)0.03194 (19)0.0361 (2)0.00390 (14)0.00063 (14)0.00659 (14)
S10.0792 (5)0.0337 (3)0.0514 (4)0.0005 (3)0.0044 (3)0.0075 (3)
N10.0487 (11)0.0381 (10)0.0490 (11)0.0041 (8)0.0016 (9)0.0137 (9)
N20.0465 (11)0.0400 (10)0.0382 (10)0.0024 (8)0.0002 (8)0.0048 (8)
N30.0556 (12)0.0405 (11)0.0455 (11)0.0045 (9)0.0025 (9)0.0138 (9)
N40.0593 (13)0.0393 (11)0.0410 (11)0.0058 (9)0.0032 (9)0.0052 (9)
O10.0429 (9)0.0514 (10)0.0598 (11)0.0009 (8)0.0043 (8)0.0151 (8)
O20.0806 (14)0.0370 (9)0.0619 (12)0.0010 (9)0.0007 (10)0.0033 (8)
O30.0803 (15)0.0508 (12)0.0751 (14)0.0275 (11)0.0199 (12)0.0003 (10)
O40.092 (3)0.0637 (19)0.0498 (17)0.0094 (18)0.0133 (18)0.0070 (14)
O50.171 (5)0.0441 (16)0.0605 (19)0.014 (2)0.006 (2)0.0216 (14)
O60.087 (2)0.0464 (17)0.109 (3)0.0265 (15)0.017 (2)0.0007 (18)
O4'0.165 (15)0.053 (6)0.051 (5)0.026 (7)0.019 (7)0.001 (4)
O5'0.073 (7)0.050 (5)0.184 (18)0.010 (5)0.003 (7)0.011 (7)
O6'0.181 (17)0.075 (7)0.078 (8)0.081 (10)0.040 (10)0.004 (6)
O1w0.0639 (13)0.0634 (13)0.0792 (14)0.0194 (10)0.0170 (11)0.0420 (11)
O2w0.0798 (15)0.0857 (17)0.0672 (15)0.0130 (13)0.0010 (12)0.0308 (14)
O3w0.0696 (15)0.0610 (14)0.117 (2)0.0175 (12)0.0096 (14)0.0374 (14)
C10.0515 (14)0.0371 (12)0.0435 (13)0.0031 (10)0.0066 (11)0.0114 (10)
C20.0404 (12)0.0368 (11)0.0363 (11)0.0080 (9)0.0004 (9)0.0082 (9)
C30.0517 (14)0.0450 (13)0.0447 (13)0.0170 (11)0.0050 (10)0.0082 (10)
C40.0451 (14)0.0680 (18)0.0694 (18)0.0188 (13)0.0179 (13)0.0216 (15)
C50.0466 (14)0.0560 (16)0.0688 (18)0.0010 (12)0.0035 (12)0.0240 (14)
C60.0467 (13)0.0384 (12)0.0406 (12)0.0058 (10)0.0007 (10)0.0137 (10)
C70.0413 (12)0.0382 (11)0.0347 (11)0.0100 (9)0.0030 (9)0.0096 (9)
C80.0564 (16)0.0437 (14)0.0629 (16)0.0017 (11)0.0094 (13)0.0176 (12)
C90.0480 (15)0.0706 (19)0.0668 (18)0.0069 (13)0.0127 (13)0.0323 (15)
C100.0428 (14)0.088 (2)0.0649 (18)0.0131 (14)0.0032 (12)0.0347 (16)
C110.0550 (15)0.0620 (17)0.0543 (15)0.0211 (13)0.0019 (12)0.0184 (13)
C120.0479 (13)0.0429 (13)0.0421 (12)0.0078 (10)0.0012 (10)0.0174 (10)
C130.0547 (14)0.0383 (12)0.0407 (12)0.0066 (10)0.0068 (10)0.0105 (10)
C140.0701 (19)0.0432 (15)0.087 (2)0.0121 (14)0.0215 (16)0.0071 (14)
C150.091 (2)0.0408 (15)0.091 (2)0.0000 (16)0.0201 (19)0.0071 (15)
C160.076 (2)0.0543 (17)0.0607 (18)0.0158 (15)0.0018 (15)0.0063 (14)
C170.0555 (15)0.0543 (15)0.0487 (14)0.0026 (12)0.0023 (12)0.0045 (12)
C180.0724 (18)0.0470 (15)0.0557 (16)0.0024 (13)0.0042 (13)0.0169 (12)
C190.0644 (18)0.0514 (16)0.080 (2)0.0058 (13)0.0008 (15)0.0326 (15)
C200.0610 (17)0.076 (2)0.0648 (18)0.0171 (14)0.0084 (14)0.0421 (16)
C210.0533 (15)0.0717 (18)0.0457 (14)0.0191 (13)0.0055 (11)0.0247 (13)
C220.0366 (12)0.0535 (14)0.0402 (12)0.0133 (10)0.0032 (9)0.0154 (10)
C230.0412 (12)0.0527 (14)0.0391 (12)0.0111 (10)0.0008 (9)0.0073 (11)
C240.090 (2)0.070 (2)0.0423 (15)0.0162 (16)0.0128 (14)0.0083 (13)
C250.109 (3)0.063 (2)0.0535 (18)0.0039 (18)0.0221 (17)0.0085 (15)
C260.109 (3)0.0470 (16)0.064 (2)0.0000 (16)0.0145 (18)0.0052 (14)
C270.092 (2)0.0418 (14)0.0545 (16)0.0050 (14)0.0065 (15)0.0045 (12)
Geometric parameters (Å, º) top
Mn1—O12.0998 (17)C15—C161.365 (5)
Mn1—O1w2.1200 (19)C16—C171.373 (4)
Mn1—N12.259 (2)C18—C191.377 (4)
Mn1—N22.2681 (19)C19—C201.368 (4)
Mn1—N32.311 (2)C20—C211.372 (4)
Mn1—N42.254 (2)C21—C221.385 (3)
S1—O6'1.372 (6)C22—C231.489 (4)
S1—O41.412 (3)C23—C241.385 (4)
S1—O51.434 (3)C24—C251.373 (5)
S1—O4'1.452 (6)C25—C261.362 (5)
S1—O5'1.472 (6)C26—C271.376 (4)
S1—O61.479 (3)O3—H3o0.86 (3)
S1—C61.767 (2)O1w—H1w10.85 (3)
N1—C81.338 (3)O1w—H1w20.84 (3)
N1—C121.346 (3)O2w—H2w10.85 (3)
N2—C171.337 (3)O2w—H2w20.85 (3)
N2—C131.345 (3)O3w—H3w10.84 (3)
N3—C181.336 (3)O3w—H3w20.84 (4)
N3—C221.347 (3)C4—H40.93
N4—C271.343 (3)C5—H50.93
N4—C231.344 (3)C7—H70.93
O1—C11.253 (3)C8—H80.93
O2—C11.261 (3)C9—H90.93
O3—C31.350 (3)C10—H100.93
C1—C21.493 (3)C11—H110.93
C2—C71.386 (3)C14—H140.93
C2—C31.402 (3)C15—H150.93
C3—C41.379 (4)C16—H160.93
C4—C51.370 (4)C17—H170.93
C5—C61.386 (3)C18—H180.93
C6—C71.374 (3)C19—H190.93
C8—C91.372 (4)C20—H200.93
C9—C101.369 (4)C21—H210.93
C10—C111.384 (4)C24—H240.93
C11—C121.380 (3)C25—H250.93
C12—C131.483 (3)C26—H260.93
C13—C141.382 (4)C27—H270.93
C14—C151.374 (5)
O1—Mn1—O1w90.98 (8)C14—C13—C12123.2 (2)
O1—Mn1—N1162.14 (7)C15—C14—C13119.4 (3)
O1—Mn1—N290.20 (7)C16—C15—C14119.8 (3)
O1—Mn1—N386.13 (7)C15—C16—C17118.2 (3)
O1—Mn1—N4103.90 (7)N2—C17—C16123.0 (3)
O1w—Mn1—N193.16 (8)N3—C18—C19123.2 (3)
O1w—Mn1—N2104.96 (8)C20—C19—C18118.4 (3)
O1w—Mn1—N3165.57 (8)C19—C20—C21119.4 (3)
O1w—Mn1—N495.07 (8)C20—C21—C22119.5 (3)
N1—Mn1—N271.94 (7)N3—C22—C21121.3 (2)
N1—Mn1—N393.90 (7)N3—C22—C23116.4 (2)
N1—Mn1—N493.04 (7)C21—C22—C23122.3 (2)
N2—Mn1—N4155.34 (8)N4—C23—C24120.9 (2)
N2—Mn1—N389.21 (7)N4—C23—C22116.3 (2)
N3—Mn1—N472.00 (7)C24—C23—C22122.8 (2)
O4—S1—O5115.0 (2)C25—C24—C23119.6 (3)
O4—S1—O6110.9 (2)C26—C25—C24119.6 (3)
O5—S1—O6111.2 (3)C25—C26—C27118.5 (3)
O4'—S1—O5'104.7 (9)N4—C27—C26122.7 (3)
O4'—S1—O6'116.6 (8)C3—O3—H3o104 (2)
O5'—S1—O6'117.7 (9)Mn1—O1w—H1w1131 (2)
O6'—S1—C6108.8 (4)Mn1—O1w—H1w2117 (2)
O4—S1—C6107.48 (16)H1w1—O1w—H1w2110 (3)
O5—S1—C6106.35 (16)H2w1—O2w—H2w2108 (4)
O4'—S1—C6104.3 (4)H3w1—O3w—H3w2107 (4)
O5'—S1—C6103.3 (4)C5—C4—H4119.7
O6—S1—C6105.28 (14)C3—C4—H4119.7
C8—N1—C12118.4 (2)C4—C5—H5119.8
C8—N1—Mn1124.93 (17)C6—C5—H5119.8
C12—N1—Mn1116.66 (15)C6—C7—H7119.3
C17—N2—C13118.7 (2)C2—C7—H7119.3
C17—N2—Mn1124.02 (17)N1—C8—H8118.5
C13—N2—Mn1114.62 (15)C9—C8—H8118.5
C18—N3—C22118.2 (2)C10—C9—H9120.7
C18—N3—Mn1125.11 (17)C8—C9—H9120.7
C22—N3—Mn1116.47 (15)C9—C10—H10120.3
C27—N4—C23118.6 (2)C11—C10—H10120.3
C27—N4—Mn1122.66 (18)C12—C11—H11120.5
C23—N4—Mn1118.69 (16)C10—C11—H11120.5
C1—O1—Mn1137.71 (16)C15—C14—H14120.3
O1—C1—O2124.5 (2)C13—C14—H14120.3
O1—C1—C2117.7 (2)C16—C15—H15120.1
O2—C1—C2117.8 (2)C14—C15—H15120.1
C7—C2—C3118.7 (2)C15—C16—H16120.9
C7—C2—C1120.3 (2)C17—C16—H16120.9
C3—C2—C1121.1 (2)N2—C17—H17118.5
O3—C3—C4118.8 (2)C16—C17—H17118.5
O3—C3—C2121.4 (2)N3—C18—H18118.4
C4—C3—C2119.8 (2)C19—C18—H18118.4
C5—C4—C3120.6 (2)C20—C19—H19120.8
C4—C5—C6120.4 (2)C18—C19—H19120.8
C7—C6—C5119.3 (2)C19—C20—H20120.3
C7—C6—S1119.94 (18)C21—C20—H20120.3
C5—C6—S1120.78 (19)C20—C21—H21120.2
C6—C7—C2121.3 (2)C22—C21—H21120.2
N1—C8—C9123.0 (3)C25—C24—H24120.2
C10—C9—C8118.6 (3)C23—C24—H24120.2
C9—C10—C11119.4 (3)C26—C25—H25120.2
C12—C11—C10119.0 (3)C24—C25—H25120.2
N1—C12—C11121.5 (2)C25—C26—H26120.7
N1—C12—C13115.5 (2)C27—C26—H26120.7
C11—C12—C13122.7 (2)N4—C27—H27118.6
N2—C13—C14120.9 (2)C26—C27—H27118.6
N2—C13—C12115.8 (2)
O1—Mn1—N1—C8163.8 (2)O5'—S1—C6—C7156.4 (7)
O1w—Mn1—N1—C860.7 (2)O6—S1—C6—C725.2 (3)
N4—Mn1—N1—C834.5 (2)O6'—S1—C6—C5103.3 (9)
N2—Mn1—N1—C8165.4 (2)O4—S1—C6—C585.9 (3)
N3—Mn1—N1—C8106.7 (2)O5—S1—C6—C537.8 (3)
O1—Mn1—N1—C1216.2 (3)O4'—S1—C6—C5131.7 (7)
O1w—Mn1—N1—C12119.35 (17)O5'—S1—C6—C522.5 (8)
N4—Mn1—N1—C12145.40 (17)O6—S1—C6—C5155.9 (3)
N2—Mn1—N1—C1214.64 (16)C5—C6—C7—C20.2 (3)
N3—Mn1—N1—C1273.25 (17)S1—C6—C7—C2178.69 (17)
O1—Mn1—N2—C171.4 (2)C3—C2—C7—C60.6 (3)
O1w—Mn1—N2—C1789.6 (2)C1—C2—C7—C6178.1 (2)
N4—Mn1—N2—C17127.1 (2)C12—N1—C8—C90.1 (4)
N1—Mn1—N2—C17178.1 (2)Mn1—N1—C8—C9179.79 (19)
N3—Mn1—N2—C1787.5 (2)N1—C8—C9—C101.8 (4)
O1—Mn1—N2—C13159.60 (16)C8—C9—C10—C111.7 (4)
O1w—Mn1—N2—C13109.34 (17)C9—C10—C11—C120.3 (4)
N4—Mn1—N2—C1333.9 (3)C8—N1—C12—C112.3 (3)
N1—Mn1—N2—C1320.89 (16)Mn1—N1—C12—C11177.66 (18)
N3—Mn1—N2—C1373.47 (16)C8—N1—C12—C13172.8 (2)
O1—Mn1—N3—C1871.8 (2)Mn1—N1—C12—C137.2 (3)
O1w—Mn1—N3—C18150.6 (3)C10—C11—C12—N12.4 (4)
N4—Mn1—N3—C18177.8 (2)C10—C11—C12—C13172.4 (2)
N1—Mn1—N3—C1890.3 (2)C17—N2—C13—C142.3 (4)
N2—Mn1—N3—C1818.5 (2)Mn1—N2—C13—C14159.8 (2)
O1—Mn1—N3—C22103.05 (17)C17—N2—C13—C12173.2 (2)
O1w—Mn1—N3—C2224.3 (4)Mn1—N2—C13—C1224.7 (2)
N4—Mn1—N3—C222.92 (16)N1—C12—C13—N211.8 (3)
N1—Mn1—N3—C2294.86 (17)C11—C12—C13—N2163.2 (2)
N2—Mn1—N3—C22166.70 (17)N1—C12—C13—C14172.8 (3)
O1—Mn1—N4—C27102.1 (2)C11—C12—C13—C1412.1 (4)
O1w—Mn1—N4—C279.8 (2)N2—C13—C14—C152.0 (5)
N1—Mn1—N4—C2783.6 (2)C12—C13—C14—C15173.2 (3)
N2—Mn1—N4—C27134.7 (2)C13—C14—C15—C160.0 (5)
N3—Mn1—N4—C27176.7 (2)C14—C15—C16—C171.7 (5)
O1—Mn1—N4—C2380.45 (18)C13—N2—C17—C160.6 (4)
O1w—Mn1—N4—C23172.72 (18)Mn1—N2—C17—C16159.7 (2)
N1—Mn1—N4—C2393.83 (18)C15—C16—C17—N21.4 (5)
N2—Mn1—N4—C2342.8 (3)C22—N3—C18—C190.4 (4)
N3—Mn1—N4—C230.72 (17)Mn1—N3—C18—C19175.2 (2)
O1w—Mn1—O1—C197.9 (2)N3—C18—C19—C200.4 (4)
N4—Mn1—O1—C12.4 (2)C18—C19—C20—C210.3 (4)
N1—Mn1—O1—C1158.7 (2)C19—C20—C21—C220.9 (4)
N2—Mn1—O1—C1157.2 (2)C18—N3—C22—C210.2 (4)
N3—Mn1—O1—C168.0 (2)Mn1—N3—C22—C21175.01 (17)
Mn1—O1—C1—O247.5 (4)C18—N3—C22—C23179.8 (2)
Mn1—O1—C1—C2134.4 (2)Mn1—N3—C22—C234.6 (3)
O1—C1—C2—C77.0 (3)C20—C21—C22—N30.8 (4)
O2—C1—C2—C7174.8 (2)C20—C21—C22—C23179.6 (2)
O1—C1—C2—C3171.6 (2)C27—N4—C23—C240.5 (4)
O2—C1—C2—C36.6 (3)Mn1—N4—C23—C24178.1 (2)
C7—C2—C3—O3179.9 (2)C27—N4—C23—C22178.9 (2)
C1—C2—C3—O31.4 (4)Mn1—N4—C23—C221.3 (3)
C7—C2—C3—C40.1 (4)N3—C22—C23—N44.0 (3)
C1—C2—C3—C4178.7 (2)C21—C22—C23—N4175.6 (2)
O3—C3—C4—C5179.1 (3)N3—C22—C23—C24175.4 (2)
C2—C3—C4—C51.1 (4)C21—C22—C23—C245.0 (4)
C3—C4—C5—C61.4 (4)N4—C23—C24—C250.9 (5)
C4—C5—C6—C70.8 (4)C22—C23—C24—C25178.5 (3)
C4—C5—C6—S1179.7 (2)C23—C24—C25—C260.8 (5)
O6'—S1—C6—C777.8 (9)C24—C25—C26—C270.3 (6)
O4—S1—C6—C793.0 (3)C23—N4—C27—C260.0 (5)
O5—S1—C6—C7143.3 (3)Mn1—N4—C27—C26177.5 (3)
O4'—S1—C6—C747.2 (7)C25—C26—C27—N40.1 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3O···O20.86 (3)1.73 (2)2.535 (3)155 (4)
O1w—H1w1···O2w0.85 (3)1.82 (3)2.667 (3)173 (3)
O1w—H1w2···O3w0.84 (3)1.87 (3)2.696 (3)166 (3)
O2w—H2w1···O4i0.85 (3)1.97 (2)2.793 (4)165 (4)
O2w—H2w1···O4i0.85 (3)1.85 (2)2.671 (10)162 (4)
O2w—H2w2···O5ii0.85 (3)2.00 (3)2.750 (13)148 (4)
O3w—H3w1···O6iii0.84 (3)1.99 (1)2.827 (4)174 (4)
O3w—H3w1···O6iii0.84 (3)1.98 (3)2.738 (11)149 (4)
O3w—H3w2···O20.84 (4)1.99 (4)2.824 (3)172 (4)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y1, z; (iii) x, y1, z.
 

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