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In the title complex salt, [Mn(C12H8N2)2(H2O)2](C7H4O5S)·6.5H2O, the coordination geometry about the MnII atom is distorted octahedral, defined by four N atoms from two 1,10-phenanthroline ligands and two O atoms from two water mol­ecules. O—H...O hydrogen-bonding inter­actions among cations, anions, and solvent water mol­ecules generate a three-dimensional network and enhance the stability of the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805037001/bv6037sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805037001/bv6037Isup2.hkl
Contains datablock I

CCDC reference: 293845

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • H-atom completeness 88%
  • Disorder in main residue
  • R factor = 0.050
  • wR factor = 0.145
  • Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.21 PLAT301_ALERT_3_C Main Residue Disorder ......................... 6.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 32.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O14 PLAT417_ALERT_2_C Short Inter D-H..H-D H1B .. H8A .. 2.13 Ang.
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C31 H37 Mn1 N4 O13.5 S1 Atom count from the _atom_site data: C31 H32.5 Mn1 N4 O13.5 S1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C31 H37 Mn1 N4 O13.5 S1 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 62.00 62.00 0.00 H 74.00 65.00 9.00 Mn 2.00 2.00 0.00 N 8.00 8.00 0.00 O 27.00 27.00 0.00 S 2.00 2.00 0.00
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 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 5 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 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: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

cis-Diaquabis(1,10-phenanthroline)manganese(II) 4-sulfonatobenzoate 6.5-hydrate top
Crystal data top
[Mn(C12H8N2)2(H2O)2](C7H4O5S)·6.5H2OZ = 2
Mr = 769.15F(000) = 791
Triclinic, P1Dx = 1.46 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 12.4689 (10) ÅCell parameters from 4511 reflections
b = 13.0731 (11) Åθ = 2.5–28.2°
c = 13.3104 (11) ŵ = 0.51 mm1
α = 106.408 (2)°T = 295 K
β = 101.908 (1)°Brick, pale yellow
γ = 114.895 (1)°0.51 × 0.50 × 0.49 mm
V = 1751.1 (3) Å3
Data collection top
Bruker APEX area-detector
diffractometer
6101 independent reflections
Radiation source: fine-focus sealed tube5105 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.059
φ and ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1414
Tmin = 0.782, Tmax = 0.789k = 1513
8888 measured reflectionsl = 1513
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)] = 0.050Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.145H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.0852P)2 + 0.1951P]
where P = (Fo2 + 2Fc2)/3
6101 reflections(Δ/σ)max = 0.001
544 parametersΔρmax = 0.65 e Å3
102 restraintsΔρmin = 0.48 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)
Mn10.92760 (4)0.79498 (4)0.66465 (3)0.03468 (16)
S10.28760 (10)0.71297 (9)0.89214 (8)0.0643 (3)
O11.11239 (19)0.8205 (2)0.7200 (2)0.0537 (5)
O20.99551 (19)0.88508 (19)0.55933 (17)0.0452 (5)
O30.1597 (2)0.12924 (18)0.62656 (17)0.0484 (5)
O40.3371 (2)0.2024 (2)0.76996 (19)0.0586 (6)
O50.3731 (8)0.7918 (5)0.8501 (8)0.094 (3)0.610 (13)
O60.3342 (9)0.7653 (6)1.0119 (3)0.078 (2)0.610 (13)
O70.1618 (5)0.6901 (8)0.8420 (7)0.071 (2)0.610 (13)
O5'0.4152 (7)0.8041 (7)0.9255 (15)0.116 (5)0.390 (13)
O6'0.2559 (15)0.7043 (14)0.9898 (9)0.110 (4)0.390 (13)
O7'0.1867 (13)0.7063 (17)0.8128 (13)0.106 (6)0.390 (13)
O80.3034 (2)0.9719 (2)0.6770 (2)0.0663 (7)
O90.5152 (3)0.9921 (3)0.8241 (3)0.1056 (11)
O100.6032 (3)0.3058 (4)0.8187 (3)0.1160 (13)
O110.7925 (6)0.3388 (5)0.7320 (4)0.166 (2)
O120.7904 (8)0.1390 (8)0.5744 (7)0.126 (3)0.587 (12)
O12'0.6544 (17)0.0848 (17)0.5319 (16)0.186 (8)0.413 (12)
O130.5731 (10)0.0053 (10)0.6195 (9)0.149 (3)0.50
O14'1.029 (3)0.534 (3)0.997 (3)0.219 (15)0.337 (18)
O140.9894 (10)0.4788 (11)0.8916 (11)0.193 (6)0.663 (18)
N10.9227 (2)0.9590 (2)0.77597 (18)0.0402 (5)
N20.8792 (2)0.7528 (2)0.81144 (18)0.0408 (5)
N30.7281 (2)0.7226 (2)0.54206 (19)0.0410 (5)
N40.8424 (2)0.5887 (2)0.56089 (19)0.0430 (6)
C10.9448 (3)1.0604 (3)0.7593 (3)0.0504 (7)
H10.97991.07400.70580.060*
C20.9178 (3)1.1476 (3)0.8185 (3)0.0625 (9)
H20.93561.21790.80480.075*
C30.8656 (3)1.1286 (3)0.8957 (3)0.0625 (9)
H30.84641.18550.93500.075*
C40.8405 (3)1.0238 (3)0.9162 (2)0.0503 (8)
C50.7850 (3)0.9966 (4)0.9955 (3)0.0669 (10)
H50.76231.05011.03500.080*
C60.7646 (3)0.8959 (4)1.0148 (3)0.0663 (10)
H60.72890.88141.06780.080*
C70.7968 (3)0.8098 (3)0.9549 (2)0.0525 (8)
C80.7786 (3)0.7047 (4)0.9722 (3)0.0650 (10)
H80.74390.68701.02490.078*
C90.8118 (4)0.6271 (3)0.9118 (3)0.0649 (10)
H90.80170.55750.92390.078*
C100.8609 (3)0.6549 (3)0.8319 (3)0.0538 (8)
H100.88210.60120.79040.065*
C110.8486 (2)0.8313 (3)0.8738 (2)0.0410 (6)
C120.8716 (2)0.9401 (3)0.8541 (2)0.0398 (6)
C130.6739 (3)0.7889 (3)0.5297 (3)0.0516 (8)
H130.71910.87340.57600.062*
C140.5523 (3)0.7377 (4)0.4507 (3)0.0623 (9)
H140.51790.78730.44410.075*
C150.4850 (3)0.6145 (4)0.3836 (3)0.0611 (9)
H150.40310.57890.33140.073*
C160.5378 (3)0.5411 (3)0.3926 (2)0.0508 (8)
C170.4738 (3)0.4119 (4)0.3240 (3)0.0634 (10)
H170.39190.37310.27070.076*
C180.5290 (3)0.3438 (3)0.3344 (3)0.0650 (10)
H180.48430.25920.28890.078*
C190.6548 (3)0.4004 (3)0.4140 (3)0.0531 (8)
C200.7164 (4)0.3349 (3)0.4275 (3)0.0675 (10)
H200.67510.25010.38360.081*
C210.8378 (4)0.3955 (3)0.5056 (3)0.0669 (10)
H210.87970.35250.51510.080*
C220.8977 (3)0.5227 (3)0.5709 (3)0.0532 (8)
H220.98010.56310.62380.064*
C230.7216 (3)0.5282 (3)0.4838 (2)0.0417 (6)
C240.6615 (3)0.5997 (3)0.4734 (2)0.0405 (6)
C250.2626 (3)0.3392 (2)0.7581 (2)0.0365 (6)
C260.3728 (3)0.4426 (3)0.8427 (2)0.0446 (7)
H260.44240.43560.87260.053*
C270.3803 (3)0.5558 (3)0.8830 (3)0.0502 (7)
H270.45500.62470.93930.060*
C280.2776 (3)0.5669 (3)0.8401 (2)0.0468 (7)
C290.1675 (3)0.4645 (3)0.7560 (3)0.0602 (9)
H290.09800.47190.72660.072*
C300.1599 (3)0.3516 (3)0.7154 (3)0.0532 (8)
H300.08510.28300.65880.064*
C310.2533 (3)0.2150 (3)0.7143 (2)0.0388 (6)
H1A1.132 (3)0.784 (3)0.757 (3)0.080*
H1B1.175 (2)0.866 (3)0.707 (3)0.080*
H2A1.060 (2)0.9574 (18)0.584 (3)0.080*
H2B0.937 (2)0.872 (3)0.504 (2)0.080*
H8B0.307 (3)1.0411 (19)0.694 (3)0.080*
H8A0.366 (3)0.980 (3)0.725 (3)0.080*
H9A0.474 (3)0.9398 (18)0.850 (2)0.080*
H9B0.571 (2)1.0594 (11)0.8805 (18)0.080*
H10A0.5228 (10)0.273 (3)0.803 (3)0.080*
H10B0.633 (3)0.278 (3)0.861 (3)0.080*
H11A0.82570.37190.68910.080*
H12A0.7109 (18)0.092 (4)0.555 (4)0.080*
H13A0.573 (8)0.047 (6)0.658 (6)0.080*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0371 (2)0.0356 (3)0.0327 (2)0.02055 (19)0.01268 (18)0.01309 (18)
S10.0887 (7)0.0546 (5)0.0501 (5)0.0496 (5)0.0107 (5)0.0126 (4)
O10.0452 (12)0.0688 (15)0.0619 (14)0.0356 (12)0.0179 (11)0.0374 (12)
O20.0458 (11)0.0450 (11)0.0390 (11)0.0182 (9)0.0109 (9)0.0213 (9)
O30.0536 (12)0.0393 (11)0.0440 (11)0.0219 (10)0.0091 (10)0.0161 (9)
O40.0618 (14)0.0521 (13)0.0601 (14)0.0366 (12)0.0076 (11)0.0200 (11)
O50.128 (5)0.045 (3)0.117 (5)0.033 (3)0.072 (4)0.042 (3)
O60.124 (5)0.058 (3)0.038 (2)0.061 (4)0.002 (2)0.004 (2)
O70.077 (3)0.052 (3)0.084 (4)0.045 (2)0.007 (3)0.027 (3)
O5'0.104 (6)0.059 (5)0.135 (9)0.043 (5)0.002 (5)0.004 (5)
O6'0.134 (8)0.104 (8)0.100 (6)0.098 (7)0.014 (5)0.016 (5)
O7'0.153 (9)0.086 (7)0.087 (7)0.075 (7)0.006 (5)0.051 (5)
O80.0568 (14)0.0501 (14)0.0912 (19)0.0306 (12)0.0229 (13)0.0265 (13)
O90.091 (2)0.077 (2)0.107 (3)0.0340 (18)0.002 (2)0.0256 (18)
O100.0681 (19)0.174 (4)0.121 (3)0.050 (2)0.024 (2)0.107 (3)
O110.248 (6)0.187 (5)0.180 (4)0.149 (5)0.149 (5)0.118 (4)
O120.130 (4)0.124 (4)0.121 (4)0.061 (3)0.047 (3)0.053 (3)
O12'0.189 (8)0.186 (8)0.184 (8)0.096 (5)0.071 (4)0.075 (4)
O130.147 (3)0.149 (3)0.148 (3)0.0759 (19)0.0578 (16)0.0591 (16)
O14'0.218 (15)0.220 (15)0.221 (15)0.114 (8)0.079 (6)0.093 (7)
O140.188 (6)0.195 (6)0.197 (7)0.099 (4)0.079 (3)0.075 (4)
N10.0414 (13)0.0412 (13)0.0359 (12)0.0224 (11)0.0143 (10)0.0114 (10)
N20.0411 (12)0.0433 (13)0.0340 (12)0.0205 (11)0.0107 (10)0.0150 (10)
N30.0388 (12)0.0448 (14)0.0384 (13)0.0191 (11)0.0136 (10)0.0203 (11)
N40.0472 (14)0.0407 (13)0.0389 (13)0.0218 (11)0.0174 (11)0.0138 (11)
C10.0579 (19)0.0442 (17)0.0523 (18)0.0295 (15)0.0220 (15)0.0180 (14)
C20.069 (2)0.0461 (19)0.070 (2)0.0350 (18)0.0205 (19)0.0154 (17)
C30.066 (2)0.059 (2)0.059 (2)0.0423 (19)0.0196 (18)0.0075 (17)
C40.0445 (16)0.059 (2)0.0370 (15)0.0306 (15)0.0100 (13)0.0036 (14)
C50.067 (2)0.087 (3)0.0445 (19)0.046 (2)0.0241 (17)0.0099 (18)
C60.062 (2)0.099 (3)0.0354 (17)0.041 (2)0.0270 (16)0.0206 (18)
C70.0430 (17)0.068 (2)0.0313 (15)0.0206 (16)0.0097 (13)0.0164 (15)
C80.063 (2)0.081 (3)0.0422 (18)0.025 (2)0.0207 (16)0.0312 (18)
C90.072 (2)0.062 (2)0.054 (2)0.0245 (19)0.0171 (18)0.0351 (18)
C100.0611 (19)0.0521 (19)0.0465 (18)0.0289 (16)0.0160 (15)0.0214 (15)
C110.0325 (14)0.0488 (17)0.0286 (13)0.0164 (13)0.0058 (11)0.0102 (12)
C120.0322 (14)0.0447 (16)0.0295 (13)0.0180 (12)0.0055 (11)0.0053 (12)
C130.0457 (17)0.060 (2)0.0512 (18)0.0280 (16)0.0154 (14)0.0268 (16)
C140.0516 (19)0.086 (3)0.063 (2)0.040 (2)0.0192 (17)0.043 (2)
C150.0397 (17)0.085 (3)0.0520 (19)0.0235 (18)0.0108 (15)0.0368 (19)
C160.0405 (16)0.065 (2)0.0340 (15)0.0150 (15)0.0134 (13)0.0227 (15)
C170.0441 (18)0.070 (2)0.0394 (17)0.0067 (17)0.0077 (14)0.0163 (17)
C180.059 (2)0.050 (2)0.0435 (18)0.0047 (17)0.0155 (16)0.0045 (15)
C190.0582 (19)0.0425 (17)0.0455 (17)0.0156 (15)0.0269 (15)0.0116 (14)
C200.081 (3)0.0410 (18)0.064 (2)0.0223 (18)0.033 (2)0.0088 (16)
C210.084 (3)0.051 (2)0.076 (2)0.041 (2)0.039 (2)0.0233 (19)
C220.0569 (19)0.0496 (18)0.0550 (19)0.0314 (16)0.0217 (15)0.0168 (15)
C230.0440 (15)0.0446 (16)0.0314 (14)0.0167 (13)0.0194 (12)0.0148 (12)
C240.0372 (14)0.0489 (17)0.0301 (13)0.0143 (13)0.0159 (12)0.0192 (13)
C250.0421 (15)0.0398 (15)0.0327 (14)0.0218 (13)0.0158 (12)0.0190 (12)
C260.0434 (16)0.0456 (17)0.0464 (16)0.0260 (14)0.0133 (13)0.0188 (14)
C270.0463 (17)0.0416 (17)0.0506 (18)0.0199 (14)0.0099 (14)0.0135 (14)
C280.0618 (19)0.0461 (17)0.0393 (15)0.0336 (16)0.0157 (14)0.0193 (13)
C290.063 (2)0.058 (2)0.0538 (19)0.0414 (18)0.0014 (16)0.0132 (16)
C300.0494 (17)0.0448 (17)0.0491 (18)0.0244 (15)0.0008 (14)0.0105 (14)
C310.0428 (15)0.0424 (16)0.0371 (15)0.0226 (13)0.0164 (13)0.0218 (13)
Geometric parameters (Å, º) top
Mn1—O12.116 (2)C4—C51.424 (5)
Mn1—O22.1570 (19)C5—C61.342 (6)
Mn1—N12.269 (2)C5—H50.9300
Mn1—N22.303 (2)C6—C71.438 (5)
Mn1—N32.284 (2)C6—H60.9300
Mn1—N42.278 (2)C7—C81.390 (5)
S1—O5'1.401 (7)C7—C111.403 (4)
S1—O7'1.418 (7)C8—C91.369 (5)
S1—O61.419 (4)C8—H80.9300
S1—O71.434 (5)C9—C101.392 (5)
S1—O6'1.455 (7)C9—H90.9300
S1—O51.469 (4)C10—H100.9300
S1—C281.778 (3)C11—C121.439 (4)
O1—H1A0.84 (4)C13—C141.394 (4)
O1—H1B0.85 (4)C13—H130.9300
O2—H2A0.85 (3)C14—C151.355 (5)
O2—H2B0.84 (3)C14—H140.9300
O3—C311.257 (3)C15—C161.389 (5)
O4—C311.250 (3)C15—H150.9300
O8—H8B0.85 (3)C16—C241.406 (4)
O8—H8A0.85 (4)C16—C171.420 (5)
O9—H9A0.87 (3)C17—C181.353 (5)
O9—H9B0.85 (2)C17—H170.9300
O10—H10A0.86 (3)C18—C191.423 (5)
O10—H10B0.85 (4)C18—H180.9300
O11—H11A0.8800C19—C201.392 (5)
O12—H12A0.848 (11)C19—C231.408 (4)
O12'—H12A0.66 (4)C20—C211.370 (5)
O13—H13A0.846 (11)C20—H200.9300
O14'—O14'i0.92 (5)C21—C221.396 (5)
N1—C11.329 (4)C21—H210.9300
N1—C121.355 (4)C22—H220.9300
N2—C101.319 (4)C23—C241.441 (4)
N2—C111.368 (4)C25—C301.384 (4)
N3—C131.327 (4)C25—C261.386 (4)
N3—C241.357 (4)C25—C311.506 (4)
N4—C221.329 (4)C26—C271.378 (4)
N4—C231.360 (4)C26—H260.9300
C1—C21.400 (4)C27—C281.374 (4)
C1—H10.9300C27—H270.9300
C2—C31.351 (5)C28—C291.379 (5)
C2—H20.9300C29—C301.375 (4)
C3—C41.392 (5)C29—H290.9300
C3—H30.9300C30—H300.9300
C4—C121.417 (4)
O1—Mn1—O284.02 (8)C11—C7—C6119.0 (3)
O1—Mn1—N1110.56 (9)C9—C8—C7120.1 (3)
O2—Mn1—N193.02 (9)C9—C8—H8120.0
O1—Mn1—N491.09 (9)C7—C8—H8120.0
O2—Mn1—N4105.67 (8)C8—C9—C10118.5 (3)
N1—Mn1—N4152.91 (9)C8—C9—H9120.8
O1—Mn1—N3157.91 (9)C10—C9—H9120.8
O2—Mn1—N385.67 (8)N2—C10—C9124.0 (3)
N1—Mn1—N389.43 (8)N2—C10—H10118.0
N4—Mn1—N372.99 (9)C9—C10—H10118.0
O1—Mn1—N294.97 (9)N2—C11—C7122.7 (3)
O2—Mn1—N2164.63 (8)N2—C11—C12117.6 (2)
N1—Mn1—N272.91 (8)C7—C11—C12119.7 (3)
N4—Mn1—N289.67 (8)N1—C12—C4121.9 (3)
N3—Mn1—N2100.04 (8)N1—C12—C11118.4 (2)
O5'—S1—O7'122.1 (8)C4—C12—C11119.6 (3)
O5'—S1—O675.5 (6)N3—C13—C14123.0 (3)
O7'—S1—O6130.5 (8)N3—C13—H13118.5
O5'—S1—O7139.9 (6)C14—C13—H13118.5
O6—S1—O7113.0 (4)C15—C14—C13119.0 (3)
O5'—S1—O6'110.9 (7)C15—C14—H14120.5
O7'—S1—O6'109.5 (8)C13—C14—H14120.5
O7—S1—O6'86.8 (5)C14—C15—C16120.2 (3)
O7'—S1—O586.6 (7)C14—C15—H15119.9
O6—S1—O5111.6 (4)C16—C15—H15119.9
O7—S1—O5108.8 (4)C15—C16—C24117.5 (3)
O6'—S1—O5146.0 (6)C15—C16—C17123.4 (3)
O5'—S1—C28107.0 (4)C24—C16—C17119.2 (3)
O7'—S1—C28107.4 (8)C18—C17—C16121.6 (3)
O6—S1—C28110.0 (2)C18—C17—H17119.2
O7—S1—C28106.1 (4)C16—C17—H17119.2
O6'—S1—C2896.7 (5)C17—C18—C19120.7 (3)
O5—S1—C28107.0 (3)C17—C18—H18119.6
Mn1—O1—H1A123 (2)C19—C18—H18119.6
Mn1—O1—H1B126 (2)C20—C19—C23117.5 (3)
H1A—O1—H1B111 (4)C20—C19—C18123.1 (3)
Mn1—O2—H2A125 (2)C23—C19—C18119.5 (3)
Mn1—O2—H2B114 (2)C21—C20—C19119.9 (3)
H2A—O2—H2B110.9 (17)C21—C20—H20120.0
H8B—O8—H8A109 (4)C19—C20—H20120.0
H9A—O9—H9B107.2 (17)C20—C21—C22119.0 (3)
H10A—O10—H10B109 (4)C20—C21—H21120.5
C1—N1—C12117.9 (2)C22—C21—H21120.5
C1—N1—Mn1126.0 (2)N4—C22—C21123.0 (3)
C12—N1—Mn1115.02 (18)N4—C22—H22118.5
C10—N2—C11117.3 (3)C21—C22—H22118.5
C10—N2—Mn1128.1 (2)N4—C23—C19122.7 (3)
C11—N2—Mn1113.93 (18)N4—C23—C24117.8 (3)
C13—N3—C24117.8 (3)C19—C23—C24119.5 (3)
C13—N3—Mn1126.7 (2)N3—C24—C16122.5 (3)
C24—N3—Mn1115.45 (18)N3—C24—C23118.1 (2)
C22—N4—C23117.9 (3)C16—C24—C23119.5 (3)
C22—N4—Mn1126.4 (2)C30—C25—C26118.7 (3)
C23—N4—Mn1115.66 (19)C30—C25—C31120.3 (3)
N1—C1—C2123.1 (3)C26—C25—C31121.0 (2)
N1—C1—H1118.4C27—C26—C25120.7 (3)
C2—C1—H1118.4C27—C26—H26119.6
C3—C2—C1119.3 (3)C25—C26—H26119.6
C3—C2—H2120.4C28—C27—C26120.1 (3)
C1—C2—H2120.4C28—C27—H27120.0
C2—C3—C4119.8 (3)C26—C27—H27120.0
C2—C3—H3120.1C27—C28—C29119.7 (3)
C4—C3—H3120.1C27—C28—S1120.0 (2)
C3—C4—C12117.9 (3)C29—C28—S1120.3 (2)
C3—C4—C5123.3 (3)C30—C29—C28120.4 (3)
C12—C4—C5118.8 (3)C30—C29—H29119.8
C6—C5—C4121.7 (3)C28—C29—H29119.8
C6—C5—H5119.2C29—C30—C25120.5 (3)
C4—C5—H5119.2C29—C30—H30119.8
C5—C6—C7121.2 (3)C25—C30—H30119.8
C5—C6—H6119.4O4—C31—O3123.9 (3)
C7—C6—H6119.4O4—C31—C25117.8 (2)
C8—C7—C11117.5 (3)O3—C31—C25118.3 (2)
C8—C7—C6123.5 (3)
O1—Mn1—N1—C190.5 (2)C5—C4—C12—N1178.9 (3)
O2—Mn1—N1—C15.8 (2)C3—C4—C12—C11179.3 (3)
N4—Mn1—N1—C1128.4 (3)C5—C4—C12—C111.0 (4)
N3—Mn1—N1—C179.8 (2)N2—C11—C12—N10.4 (4)
N2—Mn1—N1—C1179.5 (3)C7—C11—C12—N1179.4 (2)
O1—Mn1—N1—C12101.24 (19)N2—C11—C12—C4179.6 (2)
O2—Mn1—N1—C12174.02 (18)C7—C11—C12—C40.6 (4)
N4—Mn1—N1—C1239.8 (3)C24—N3—C13—C140.5 (4)
N3—Mn1—N1—C1288.38 (18)Mn1—N3—C13—C14178.4 (2)
N2—Mn1—N1—C1212.30 (17)N3—C13—C14—C150.7 (5)
O1—Mn1—N2—C1068.1 (3)C13—C14—C15—C161.1 (5)
O2—Mn1—N2—C10153.6 (3)C14—C15—C16—C240.4 (5)
N1—Mn1—N2—C10178.1 (3)C14—C15—C16—C17179.0 (3)
N4—Mn1—N2—C1022.9 (3)C15—C16—C17—C18179.2 (3)
N3—Mn1—N2—C1095.6 (3)C24—C16—C17—C180.1 (5)
O1—Mn1—N2—C11121.98 (19)C16—C17—C18—C190.8 (5)
O2—Mn1—N2—C1136.5 (4)C17—C18—C19—C20179.5 (3)
N1—Mn1—N2—C1111.98 (17)C17—C18—C19—C230.9 (5)
N4—Mn1—N2—C11146.95 (19)C23—C19—C20—C210.7 (5)
N3—Mn1—N2—C1174.29 (19)C18—C19—C20—C21179.8 (3)
O1—Mn1—N3—C13131.7 (3)C19—C20—C21—C220.2 (5)
O2—Mn1—N3—C1369.4 (2)C23—N4—C22—C210.4 (5)
N1—Mn1—N3—C1323.7 (2)Mn1—N4—C22—C21178.5 (2)
N4—Mn1—N3—C13177.3 (3)C20—C21—C22—N40.1 (5)
N2—Mn1—N3—C1396.2 (2)C22—N4—C23—C190.9 (4)
O1—Mn1—N3—C2446.2 (3)Mn1—N4—C23—C19179.2 (2)
O2—Mn1—N3—C24108.54 (18)C22—N4—C23—C24179.7 (3)
N1—Mn1—N3—C24158.38 (18)Mn1—N4—C23—C241.4 (3)
N4—Mn1—N3—C240.70 (17)C20—C19—C23—N41.1 (4)
N2—Mn1—N3—C2485.85 (18)C18—C19—C23—N4179.3 (3)
O1—Mn1—N4—C2216.4 (3)C20—C19—C23—C24179.6 (3)
O2—Mn1—N4—C22100.4 (3)C18—C19—C23—C240.0 (4)
N1—Mn1—N4—C22127.6 (3)C13—N3—C24—C161.3 (4)
N3—Mn1—N4—C22179.2 (3)Mn1—N3—C24—C16179.5 (2)
N2—Mn1—N4—C2278.6 (3)C13—N3—C24—C23177.9 (2)
O1—Mn1—N4—C23165.56 (19)Mn1—N3—C24—C230.2 (3)
O2—Mn1—N4—C2381.47 (19)C15—C16—C24—N30.9 (4)
N1—Mn1—N4—C2350.5 (3)C17—C16—C24—N3179.8 (3)
N3—Mn1—N4—C231.13 (18)C15—C16—C24—C23178.3 (3)
N2—Mn1—N4—C2399.47 (19)C17—C16—C24—C231.0 (4)
C12—N1—C1—C20.0 (4)N4—C23—C24—N30.8 (4)
Mn1—N1—C1—C2167.9 (2)C19—C23—C24—N3179.8 (2)
N1—C1—C2—C30.7 (5)N4—C23—C24—C16178.4 (2)
C1—C2—C3—C40.6 (5)C19—C23—C24—C160.9 (4)
C2—C3—C4—C120.1 (5)C30—C25—C26—C270.4 (4)
C2—C3—C4—C5179.6 (3)C31—C25—C26—C27179.5 (3)
C3—C4—C5—C6178.6 (3)C25—C26—C27—C280.6 (5)
C12—C4—C5—C61.7 (5)C26—C27—C28—C290.5 (5)
C4—C5—C6—C70.7 (5)C26—C27—C28—S1180.0 (2)
C5—C6—C7—C8179.5 (3)O5'—S1—C28—C2730.4 (8)
C5—C6—C7—C111.0 (5)O7'—S1—C28—C27163.1 (8)
C11—C7—C8—C90.5 (5)O6—S1—C28—C2750.0 (5)
C6—C7—C8—C9180.0 (3)O7—S1—C28—C27172.6 (5)
C7—C8—C9—C101.4 (5)O6'—S1—C28—C2783.9 (7)
C11—N2—C10—C90.6 (5)O5—S1—C28—C2771.4 (5)
Mn1—N2—C10—C9169.0 (2)O5'—S1—C28—C29149.1 (8)
C8—C9—C10—N20.9 (5)O7'—S1—C28—C2916.4 (8)
C10—N2—C11—C71.5 (4)O6—S1—C28—C29130.6 (5)
Mn1—N2—C11—C7169.6 (2)O7—S1—C28—C298.0 (5)
C10—N2—C11—C12178.3 (2)O6'—S1—C28—C2996.6 (7)
Mn1—N2—C11—C1210.6 (3)O5—S1—C28—C29108.1 (5)
C8—C7—C11—N21.0 (4)C27—C28—C29—C300.3 (5)
C6—C7—C11—N2178.5 (3)S1—C28—C29—C30179.8 (3)
C8—C7—C11—C12178.8 (3)C28—C29—C30—C250.2 (5)
C6—C7—C11—C121.6 (4)C26—C25—C30—C290.2 (5)
C1—N1—C12—C40.7 (4)C31—C25—C30—C29179.3 (3)
Mn1—N1—C12—C4168.5 (2)C30—C25—C31—O4165.8 (3)
C1—N1—C12—C11179.3 (2)C26—C25—C31—O413.2 (4)
Mn1—N1—C12—C1111.5 (3)C30—C25—C31—O311.7 (4)
C3—C4—C12—N10.8 (4)C26—C25—C31—O3169.3 (3)
Symmetry code: (i) x+2, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O7ii0.84 (4)1.69 (2)2.521 (11)168 (4)
O1—H1A···O7ii0.84 (4)1.98 (1)2.821 (8)175 (3)
O1—H1B···O8ii0.85 (4)1.83 (4)2.674 (3)175 (3)
O2—H2A···O3iii0.85 (3)1.89 (2)2.704 (3)162 (3)
O2—H2B···O3iv0.84 (3)1.89 (3)2.713 (3)166 (3)
O8—H8B···O4v0.85 (3)1.89 (2)2.721 (3)165 (3)
O8—H8A···O90.85 (4)1.96 (4)2.804 (4)174 (4)
O9—H9A···O50.87 (3)1.81 (1)2.641 (5)158 (3)
O9—H9A···O50.87 (3)2.21 (2)3.066 (16)165 (4)
O9—H9B···O6vi0.85 (2)1.97 (1)2.781 (7)161 (3)
O10—H10A···O40.86 (3)1.99 (3)2.846 (4)178 (4)
O10—H10B···O6vii0.85 (4)1.95 (2)2.762 (5)158 (4)
O10—H10B···O6vii0.85 (4)2.07 (2)2.853 (10)154 (4)
O13—H13A···O9viii0.85 (1)2.45 (7)2.964 (12)120 (7)
Symmetry codes: (ii) x+1, y, z; (iii) x+1, y+1, z; (iv) x+1, y+1, z+1; (v) x, y+1, z; (vi) x+1, y+2, z+2; (vii) x+1, y+1, z+2; (viii) x, y1, z.
 

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