Download citation
Download citation
link to html
The crystal structure of the title compound, [Mn(TPP)(η1-H2Btz2)(H2O)]·H2O [where H2Btz = dihydrobis(1,2,4-triazolyl)­borate, C4H6BN6, and TPP = tetra­phenyl­porphyrin, C44H20N4], contains a singly coordinated H2Btz2. The TPP ligand is highly distorted even though the coordination environment around MnIII has regular octahedral geometry. Both coordinated and uncoordinated water mol­ecules are involved in intermolecular hydrogen bond through O—H...O, O—H...N and O—H...(π-arene) interactions to form a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804012905/hb6051sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804012905/hb6051Isup2.hkl
Contains datablock I

CCDC reference: 245106

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.044
  • wR factor = 0.105
  • Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O1W - H1W ... ?
Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for N5 - C46 .. 5.20 su PLAT230_ALERT_2_C Hirshfeld Test Diff for N10 - C48 .. 5.43 su PLAT480_ALERT_4_C Long H...A H-Bond Reported H1W .. CG1 .. 2.90 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 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 0 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: COLLECT (Nonius, 1997-2002); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
[Mn(C44H20N4)(C4H6BN6)(H2O)](H2O)F(000) = 1768
Mr = 852.63Dx = 1.345 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 37308 reflections
a = 12.2498 (2) Åθ = 2.7–25.0°
b = 16.0805 (5) ŵ = 0.37 mm1
c = 21.5391 (6) ÅT = 100 K
β = 96.944 (2)°Plate, dark green
V = 4211.71 (19) Å30.30 × 0.30 × 0.15 mm
Z = 4
Data collection top
Nonius KappaCCD area-detector
diffractometer
7423 independent reflections
Radiation source: fine-focus sealed tube5034 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.063
Detector resolution: 9 pixels mm-1θmax = 25.0°, θmin = 2.7°
φ scans and ω scans with κ offsetsh = 1414
Absorption correction: multi-scan
(DENZO-SMN; Otwinowski & Minor, 1997)
k = 1919
Tmin = 0.898, Tmax = 0.947l = 2525
37308 measured reflections
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)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0506P)2 + 0.2174P]
where P = (Fo2 + 2Fc2)/3
7423 reflections(Δ/σ)max = 0.001
581 parametersΔρmax = 0.34 e Å3
4 restraintsΔρmin = 0.25 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*/Ueq
Mn10.29121 (3)0.19167 (2)0.303349 (15)0.02305 (12)
O10.14177 (14)0.13133 (13)0.25468 (8)0.0316 (4)
H1O0.152 (3)0.0803 (5)0.2492 (15)0.084 (13)*
H2O0.0778 (8)0.1413 (16)0.2632 (11)0.039 (8)*
O1W0.07507 (18)0.16711 (15)0.27508 (11)0.0613 (6)
H1W0.094 (3)0.141 (2)0.3059 (11)0.092*
H2W0.096 (3)0.2169 (7)0.2743 (18)0.092*
N10.20016 (14)0.29351 (12)0.31266 (8)0.0250 (5)
N20.32888 (14)0.23317 (12)0.22078 (8)0.0230 (5)
N30.37941 (14)0.08854 (12)0.29361 (8)0.0233 (5)
N40.25634 (14)0.14991 (13)0.38623 (8)0.0237 (5)
N50.44176 (15)0.26249 (13)0.34863 (9)0.0261 (5)
N60.54874 (16)0.36849 (14)0.38805 (9)0.0334 (5)
N70.61326 (15)0.30494 (13)0.37119 (9)0.0292 (5)
N80.78611 (15)0.36155 (14)0.33337 (10)0.0315 (5)
N90.81464 (18)0.32952 (16)0.27855 (11)0.0481 (6)
N100.83318 (17)0.46968 (17)0.27929 (13)0.0508 (7)
C10.10042 (19)0.39656 (17)0.35323 (11)0.0341 (7)
H1A0.06400.42780.38200.041*
C20.10891 (18)0.41762 (17)0.29341 (12)0.0342 (7)
H2A0.07830.46550.27210.041*
C30.17286 (18)0.35428 (16)0.26789 (11)0.0274 (6)
C40.21128 (18)0.35850 (16)0.20933 (11)0.0276 (6)
C50.28899 (18)0.30397 (16)0.18956 (10)0.0249 (6)
C60.34364 (18)0.31566 (16)0.13531 (11)0.0273 (6)
H6A0.32990.35880.10520.033*
C70.41838 (18)0.25421 (16)0.13462 (11)0.0281 (6)
H7A0.46900.24750.10490.034*
C80.40777 (17)0.20089 (16)0.18681 (10)0.0242 (6)
C90.46270 (18)0.12612 (15)0.19819 (10)0.0241 (6)
C100.44308 (17)0.07129 (15)0.24581 (10)0.0235 (6)
C110.48250 (18)0.01215 (16)0.25191 (11)0.0282 (6)
H11A0.52770.03920.22530.034*
C120.44379 (17)0.04578 (16)0.30252 (10)0.0278 (6)
H12A0.45560.10110.31740.033*
C130.38187 (17)0.01709 (15)0.32946 (10)0.0238 (6)
C140.33640 (17)0.00880 (16)0.38572 (10)0.0253 (6)
C150.28033 (17)0.07257 (16)0.41214 (10)0.0247 (6)
C160.24232 (18)0.06852 (17)0.47291 (11)0.0291 (6)
H16A0.24800.02210.50040.035*
C170.19734 (18)0.14289 (17)0.48343 (11)0.0291 (6)
H17A0.16590.15850.51990.035*
C180.20534 (17)0.19442 (17)0.42956 (10)0.0259 (6)
C190.16253 (17)0.27474 (16)0.42195 (11)0.0262 (6)
C200.15579 (17)0.31900 (16)0.36563 (11)0.0276 (6)
C210.17071 (19)0.42799 (17)0.16618 (11)0.0306 (6)
C220.0662 (2)0.4253 (2)0.13438 (12)0.0448 (8)
H22A0.01980.37930.14000.054*
C230.0278 (2)0.4896 (2)0.09392 (13)0.0549 (9)
H23A0.04490.48730.07290.066*
C240.0932 (3)0.5552 (2)0.08436 (13)0.0527 (9)
H24A0.06580.59930.05750.063*
C250.1991 (3)0.55782 (19)0.11349 (13)0.0538 (8)
H25A0.24620.60250.10560.065*
C260.2369 (2)0.49447 (18)0.15469 (13)0.0442 (8)
H26A0.30990.49700.17540.053*
C270.54727 (19)0.10185 (16)0.15671 (11)0.0287 (6)
C280.5185 (2)0.07481 (19)0.09618 (13)0.0471 (8)
H28A0.44300.07030.08020.057*
C290.5990 (3)0.0540 (2)0.05806 (15)0.0557 (9)
H29A0.57820.03620.01630.067*
C300.7076 (2)0.05926 (19)0.08102 (15)0.0496 (8)
H30A0.76250.04320.05580.059*
C310.7369 (2)0.0877 (2)0.14029 (15)0.0568 (9)
H31A0.81250.09310.15570.068*
C320.6575 (2)0.10892 (19)0.17839 (13)0.0465 (8)
H32A0.67920.12840.21970.056*
C330.35520 (19)0.07045 (16)0.42152 (10)0.0283 (6)
C340.4569 (2)0.08771 (16)0.45484 (11)0.0317 (6)
H34A0.51540.04910.45400.038*
C350.4745 (2)0.15981 (18)0.48913 (11)0.0367 (7)
H35A0.54420.16990.51240.044*
C360.3918 (2)0.21705 (18)0.48967 (12)0.0417 (7)
H36A0.40440.26760.51220.050*
C370.2911 (3)0.20076 (19)0.45756 (14)0.0550 (9)
H37A0.23340.24010.45810.066*
C380.2721 (2)0.1277 (2)0.42418 (13)0.0504 (8)
H38A0.20110.11680.40290.060*
C390.11998 (19)0.31285 (16)0.47754 (11)0.0302 (6)
C400.1922 (2)0.33033 (16)0.53070 (11)0.0339 (7)
H40A0.26890.32260.52990.041*
C410.1545 (2)0.35884 (18)0.58476 (12)0.0410 (7)
H41A0.20500.37010.62090.049*
C420.0436 (2)0.37091 (19)0.58608 (13)0.0477 (8)
H42A0.01700.39040.62310.057*
C430.0284 (2)0.3545 (2)0.53326 (14)0.0523 (9)
H43A0.10490.36340.53400.063*
C440.0086 (2)0.32529 (18)0.47950 (12)0.0411 (8)
H44A0.04230.31370.44370.049*
C450.4482 (2)0.34025 (17)0.37326 (11)0.0296 (6)
H45A0.38490.37190.37930.035*
C460.54733 (19)0.24360 (16)0.34800 (10)0.0298 (6)
H46A0.57270.19250.33280.036*
C470.79790 (19)0.44323 (18)0.33174 (14)0.0398 (7)
H47A0.78270.47920.36460.048*
C480.8416 (2)0.3978 (3)0.24890 (14)0.0554 (9)
H48A0.86530.39560.20860.067*
B10.7413 (2)0.3085 (2)0.38421 (15)0.0363 (8)
H1B0.7688 (18)0.3420 (16)0.4301 (12)0.047 (7)*
H2B0.7742 (16)0.2471 (16)0.3817 (10)0.030 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0256 (2)0.0211 (2)0.0222 (2)0.00087 (16)0.00193 (14)0.00034 (17)
O10.0254 (11)0.0331 (14)0.0360 (11)0.0005 (9)0.0026 (8)0.0064 (10)
O1W0.0579 (14)0.0566 (18)0.0723 (16)0.0052 (12)0.0196 (12)0.0058 (14)
N10.0255 (10)0.0263 (13)0.0230 (11)0.0001 (9)0.0022 (8)0.0020 (10)
N20.0242 (10)0.0196 (12)0.0244 (11)0.0004 (9)0.0002 (8)0.0002 (10)
N30.0237 (10)0.0244 (13)0.0216 (11)0.0028 (9)0.0025 (8)0.0006 (10)
N40.0251 (10)0.0231 (13)0.0229 (11)0.0008 (9)0.0024 (8)0.0028 (10)
N50.0277 (12)0.0228 (14)0.0269 (11)0.0008 (10)0.0005 (8)0.0012 (10)
N60.0355 (13)0.0265 (14)0.0374 (13)0.0019 (11)0.0011 (10)0.0007 (11)
N70.0303 (11)0.0277 (14)0.0288 (11)0.0042 (11)0.0003 (9)0.0052 (10)
N80.0292 (11)0.0254 (14)0.0391 (13)0.0002 (10)0.0011 (9)0.0013 (11)
N90.0521 (15)0.0525 (19)0.0398 (14)0.0025 (13)0.0064 (11)0.0018 (14)
N100.0351 (13)0.0417 (18)0.0757 (19)0.0053 (12)0.0080 (12)0.0265 (16)
C10.0359 (15)0.0322 (18)0.0341 (16)0.0099 (13)0.0040 (11)0.0080 (13)
C20.0351 (14)0.0286 (18)0.0377 (16)0.0113 (12)0.0003 (11)0.0007 (13)
C30.0265 (13)0.0223 (16)0.0323 (15)0.0046 (11)0.0010 (11)0.0005 (12)
C40.0267 (13)0.0249 (16)0.0295 (15)0.0016 (11)0.0031 (11)0.0034 (12)
C50.0264 (13)0.0222 (15)0.0246 (13)0.0014 (12)0.0035 (10)0.0013 (12)
C60.0311 (13)0.0233 (16)0.0258 (14)0.0007 (12)0.0033 (10)0.0064 (12)
C70.0291 (13)0.0274 (17)0.0285 (14)0.0027 (12)0.0056 (10)0.0027 (12)
C80.0241 (13)0.0255 (16)0.0235 (13)0.0024 (11)0.0044 (10)0.0011 (12)
C90.0278 (13)0.0226 (16)0.0220 (13)0.0016 (11)0.0029 (10)0.0008 (11)
C100.0234 (12)0.0209 (15)0.0260 (13)0.0013 (11)0.0015 (10)0.0013 (12)
C110.0310 (13)0.0243 (16)0.0300 (14)0.0033 (12)0.0068 (11)0.0009 (12)
C120.0317 (14)0.0220 (16)0.0290 (14)0.0032 (11)0.0009 (11)0.0018 (12)
C130.0247 (12)0.0209 (15)0.0251 (13)0.0005 (11)0.0001 (10)0.0013 (12)
C140.0267 (13)0.0232 (16)0.0254 (13)0.0049 (11)0.0004 (10)0.0004 (12)
C150.0277 (13)0.0237 (16)0.0223 (13)0.0034 (11)0.0009 (10)0.0004 (12)
C160.0354 (14)0.0269 (17)0.0254 (14)0.0072 (12)0.0049 (11)0.0028 (12)
C170.0302 (14)0.0338 (18)0.0237 (14)0.0043 (12)0.0053 (10)0.0056 (13)
C180.0214 (12)0.0318 (17)0.0243 (13)0.0055 (12)0.0013 (10)0.0038 (13)
C190.0228 (13)0.0297 (17)0.0256 (14)0.0018 (11)0.0005 (10)0.0040 (12)
C200.0234 (13)0.0274 (17)0.0311 (14)0.0009 (11)0.0003 (10)0.0062 (12)
C210.0355 (15)0.0292 (17)0.0269 (14)0.0081 (13)0.0026 (11)0.0010 (12)
C220.0379 (16)0.058 (2)0.0384 (16)0.0069 (15)0.0040 (12)0.0135 (16)
C230.0419 (17)0.079 (3)0.0430 (18)0.0218 (18)0.0016 (14)0.0156 (18)
C240.070 (2)0.049 (2)0.0388 (17)0.0304 (19)0.0074 (16)0.0143 (16)
C250.078 (2)0.030 (2)0.0524 (19)0.0102 (17)0.0016 (17)0.0050 (16)
C260.0540 (18)0.0302 (19)0.0447 (17)0.0034 (15)0.0093 (14)0.0059 (15)
C270.0335 (15)0.0216 (16)0.0321 (15)0.0019 (12)0.0089 (11)0.0100 (12)
C280.0436 (17)0.048 (2)0.0526 (19)0.0046 (14)0.0160 (14)0.0164 (16)
C290.067 (2)0.050 (2)0.056 (2)0.0066 (17)0.0297 (17)0.0183 (17)
C300.054 (2)0.038 (2)0.065 (2)0.0049 (15)0.0364 (16)0.0053 (17)
C310.0358 (17)0.072 (3)0.065 (2)0.0032 (16)0.0164 (15)0.010 (2)
C320.0378 (17)0.066 (2)0.0379 (16)0.0028 (15)0.0120 (13)0.0025 (16)
C330.0392 (15)0.0225 (16)0.0242 (13)0.0000 (12)0.0083 (11)0.0006 (12)
C340.0413 (16)0.0259 (17)0.0282 (14)0.0004 (12)0.0050 (11)0.0002 (13)
C350.0529 (17)0.0328 (19)0.0240 (14)0.0061 (15)0.0037 (12)0.0033 (13)
C360.073 (2)0.0288 (18)0.0243 (15)0.0073 (16)0.0099 (14)0.0064 (13)
C370.067 (2)0.037 (2)0.060 (2)0.0186 (16)0.0015 (16)0.0166 (17)
C380.0487 (18)0.042 (2)0.057 (2)0.0108 (15)0.0076 (14)0.0118 (16)
C390.0326 (14)0.0294 (17)0.0289 (14)0.0025 (12)0.0055 (11)0.0044 (12)
C400.0313 (14)0.0317 (18)0.0374 (16)0.0041 (12)0.0013 (12)0.0063 (13)
C410.0468 (17)0.041 (2)0.0328 (16)0.0086 (14)0.0042 (12)0.0132 (14)
C420.0535 (19)0.053 (2)0.0374 (17)0.0099 (16)0.0090 (14)0.0166 (15)
C430.0336 (16)0.070 (2)0.054 (2)0.0096 (15)0.0100 (14)0.0154 (18)
C440.0308 (15)0.056 (2)0.0358 (16)0.0032 (13)0.0017 (12)0.0148 (15)
C450.0312 (15)0.0278 (17)0.0292 (14)0.0005 (12)0.0017 (11)0.0045 (13)
C460.0369 (15)0.0243 (17)0.0269 (14)0.0033 (13)0.0013 (11)0.0015 (12)
C470.0311 (15)0.0264 (19)0.063 (2)0.0006 (13)0.0093 (13)0.0055 (16)
C480.0465 (18)0.079 (3)0.0425 (19)0.0090 (18)0.0119 (14)0.023 (2)
B10.0339 (17)0.034 (2)0.0404 (19)0.0063 (16)0.0005 (14)0.0102 (17)
Geometric parameters (Å, º) top
Mn1—N42.0012 (19)C10—C111.427 (3)
Mn1—N32.0042 (19)C11—C121.353 (3)
Mn1—N22.0049 (18)C12—C131.429 (3)
Mn1—N12.0050 (19)C13—C141.400 (3)
Mn1—O12.2198 (17)C14—C151.393 (3)
Mn1—N52.2836 (19)C14—C331.493 (3)
N1—C201.384 (3)C15—C161.443 (3)
N1—C31.385 (3)C16—C171.347 (3)
N2—C51.381 (3)C17—C181.439 (3)
N2—C81.382 (3)C18—C191.396 (3)
N3—C131.383 (3)C19—C201.400 (3)
N3—C101.393 (3)C19—C391.494 (3)
N4—C151.380 (3)C21—C221.378 (3)
N4—C181.384 (3)C21—C261.382 (4)
N5—C461.330 (3)C22—C231.396 (4)
N5—C451.357 (3)C23—C241.356 (4)
N6—C451.315 (3)C24—C251.371 (4)
N6—N71.368 (3)C25—C261.393 (4)
N7—C461.333 (3)C27—C321.379 (3)
N7—B11.561 (3)C27—C281.379 (3)
N8—C471.322 (3)C28—C291.399 (4)
N8—N91.372 (3)C29—C301.364 (4)
N8—B11.540 (4)C30—C311.363 (4)
N9—C481.331 (4)C31—C321.389 (4)
N10—C471.327 (3)C33—C381.378 (4)
N10—C481.339 (4)C33—C341.389 (3)
C1—C21.348 (3)C34—C351.378 (3)
C1—C201.429 (3)C35—C361.370 (4)
C2—C31.434 (3)C36—C371.364 (4)
C3—C41.400 (3)C37—C381.383 (4)
C4—C51.398 (3)C39—C441.385 (3)
C4—C211.499 (3)C39—C401.389 (3)
C5—C61.428 (3)C40—C411.382 (3)
C6—C71.348 (3)C41—C421.376 (4)
C7—C81.432 (3)C42—C431.378 (4)
C8—C91.385 (3)C43—C441.376 (3)
C9—C101.395 (3)B1—H2B1.07 (2)
C9—C271.499 (3)B1—H1B1.14 (2)
N4—Mn1—N389.52 (8)N3—C13—C14125.4 (2)
N4—Mn1—N2179.02 (7)N3—C13—C12109.8 (2)
N3—Mn1—N289.87 (7)C14—C13—C12124.8 (2)
N4—Mn1—N190.20 (8)C15—C14—C13123.4 (2)
N3—Mn1—N1178.84 (7)C15—C14—C33118.1 (2)
N2—Mn1—N190.42 (8)C13—C14—C33118.4 (2)
N4—Mn1—O191.25 (7)N4—C15—C14126.1 (2)
N3—Mn1—O190.75 (7)N4—C15—C16109.3 (2)
N2—Mn1—O189.53 (7)C14—C15—C16124.5 (2)
N1—Mn1—O188.13 (7)C17—C16—C15107.2 (2)
N4—Mn1—N592.00 (7)C16—C17—C18107.9 (2)
N3—Mn1—N592.27 (7)N4—C18—C19126.4 (2)
N2—Mn1—N587.26 (7)N4—C18—C17109.0 (2)
N1—Mn1—N588.87 (7)C19—C18—C17124.5 (2)
O1—Mn1—N5175.59 (7)C18—C19—C20123.6 (2)
C20—N1—C3106.2 (2)C18—C19—C39116.6 (2)
C20—N1—Mn1127.09 (16)C20—C19—C39119.7 (2)
C3—N1—Mn1126.65 (15)N1—C20—C19125.2 (2)
C5—N2—C8106.30 (19)N1—C20—C1109.2 (2)
C5—N2—Mn1126.90 (15)C19—C20—C1125.6 (2)
C8—N2—Mn1126.54 (15)C22—C21—C26117.7 (2)
C13—N3—C10105.73 (19)C22—C21—C4120.2 (2)
C13—N3—Mn1127.21 (15)C26—C21—C4122.0 (2)
C10—N3—Mn1126.82 (16)C21—C22—C23120.6 (3)
C15—N4—C18106.55 (19)C24—C23—C22120.7 (3)
C15—N4—Mn1127.23 (15)C23—C24—C25119.9 (3)
C18—N4—Mn1126.20 (17)C24—C25—C26119.5 (3)
C46—N5—C45101.75 (19)C21—C26—C25121.5 (3)
C46—N5—Mn1128.15 (17)C32—C27—C28118.3 (2)
C45—N5—Mn1129.23 (15)C32—C27—C9119.7 (2)
C45—N6—N7103.4 (2)C28—C27—C9121.9 (2)
C46—N7—N6108.00 (19)C27—C28—C29120.8 (3)
C46—N7—B1130.2 (2)C30—C29—C28119.9 (3)
N6—N7—B1121.7 (2)C31—C30—C29119.7 (3)
C47—N8—N9108.1 (2)C30—C31—C32120.8 (3)
C47—N8—B1128.2 (3)C27—C32—C31120.4 (3)
N9—N8—B1123.6 (2)C38—C33—C34117.8 (2)
C48—N9—N8101.9 (3)C38—C33—C14121.5 (2)
C47—N10—C48101.0 (3)C34—C33—C14120.7 (2)
C2—C1—C20107.9 (2)C35—C34—C33121.2 (2)
C1—C2—C3107.3 (2)C36—C35—C34120.1 (2)
N1—C3—C4125.6 (2)C37—C36—C35119.4 (3)
N1—C3—C2109.3 (2)C36—C37—C38120.8 (3)
C4—C3—C2124.7 (2)C33—C38—C37120.7 (3)
C5—C4—C3124.0 (2)C44—C39—C40118.5 (2)
C5—C4—C21117.7 (2)C44—C39—C19121.6 (2)
C3—C4—C21118.2 (2)C40—C39—C19119.7 (2)
N2—C5—C4125.6 (2)C41—C40—C39121.2 (2)
N2—C5—C6109.5 (2)C42—C41—C40119.7 (2)
C4—C5—C6124.8 (2)C41—C42—C43119.4 (3)
C7—C6—C5107.4 (2)C44—C43—C42121.1 (2)
C6—C7—C8107.7 (2)C43—C44—C39120.1 (2)
N2—C8—C9126.0 (2)N6—C45—N5114.9 (2)
N2—C8—C7109.0 (2)N5—C46—N7111.9 (2)
C9—C8—C7124.8 (2)N8—C47—N10112.9 (3)
C8—C9—C10123.7 (2)N9—C48—N10116.1 (3)
C8—C9—C27118.4 (2)H2B—B1—H1B113.9 (17)
C10—C9—C27117.8 (2)H2B—B1—N8107.9 (12)
N3—C10—C9125.4 (2)H1B—B1—N8105.2 (13)
N3—C10—C11109.4 (2)H2B—B1—N7109.4 (12)
C9—C10—C11125.1 (2)H1B—B1—N7111.0 (12)
C12—C11—C10107.6 (2)N8—B1—N7109.2 (2)
C11—C12—C13107.4 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H2O···O1W0.84 (2)1.97 (1)2.804 (3)175 (2)
O1—H1O···N10i0.84 (2)1.90 (1)2.728 (3)169 (3)
O1W—H2W···N9ii0.84 (2)2.12 (1)2.945 (3)166 (3)
O1W—H1W···Cg1iii0.84 (2)2.90 (3)3.673 (3)154 (3)
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x1, y, z; (iii) x, y1/2, z+1/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds