Download citation
Download citation
link to html
The title compound, [Mn2(C14H8O4)2(C10H8N2)2(H2O)5]·4H2O, has been obtained under hydro­thermal conditions. In the asymmetric unit, there are two crystallographically distinct MnII ions, bridged by a dpa2− ligand (H2dpa = diphenic acid), which are sixfold coordinated by four O atoms and two N atoms. The O atoms coordinated to one Mn atom are from three water mol­ecules and one dpa2− ligand, while those coordinated to the other Mn atom are from two water mol­ecules and two dpa2− ligands. In the crystal structure, centrosymmetric dimers are formed via a pair of inter­molecular O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807019058/su2011sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807019058/su2011Isup2.hkl
Contains datablock I

CCDC reference: 647349

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.074
  • wR factor = 0.209
  • Data-to-parameter ratio = 17.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT415_ALERT_2_B Short Inter D-H..H-X H5B .. H10A .. 2.00 Ang. PLAT415_ALERT_2_B Short Inter D-H..H-X H6A .. H27A .. 1.93 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H1WA .. H3WB .. 1.56 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H2WB .. H4WB .. 1.80 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H2WB .. H12B .. 2.02 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H3WA .. H13B .. 2.09 Ang. PLAT420_ALERT_2_B D-H Without Acceptor O5 - H5B ... ? PLAT420_ALERT_2_B D-H Without Acceptor O6 - H6A ... ? PLAT420_ALERT_2_B D-H Without Acceptor O4W - H4WA ... ? PLAT420_ALERT_2_B D-H Without Acceptor O12 - H12A ... ?
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 44 Perc. PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 2000 Deg. PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Mn1 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT414_ALERT_2_C Short Intra D-H..H-X H5B .. H24A .. 1.98 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H2WA .. H12B .. 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 8 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 10 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Pentaaqua-1κ2O,2κ3O-bis(2,2'-bipyridine)-1κ2N,N';2κ2N,N'-µ- biphenyl-2,2'-dicarboxylato-1:2κ2O:O'-biphenyl-2,2'-dicarboxylato-1κO- dimanganese(II) tetrahydrate top
Crystal data top
[Mn2(C14H8O4)2(C10H8N2)2(H2O)5]·4H2OZ = 2
Mr = 1064.80F(000) = 1104
Triclinic, P1Dx = 1.403 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.014 (3) ÅCell parameters from 6185 reflections
b = 13.167 (5) Åθ = 1.6–28.5°
c = 20.051 (6) ŵ = 0.58 mm1
α = 79.50 (2)°T = 293 K
β = 75.92 (2)°Block, pink
γ = 86.08 (2)°0.34 × 0.29 × 0.18 mm
V = 2520.6 (15) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
11306 independent reflections
Radiation source: fine-focus sealed tube5019 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
φ and ω scansθmax = 28.5°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1312
Tmin = 0.823, Tmax = 0.904k = 1615
16503 measured reflectionsl = 2325
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)] = 0.074Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.209H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0794P)2]
where P = (Fo2 + 2Fc2)/3
11306 reflections(Δ/σ)max < 0.001
640 parametersΔρmax = 0.54 e Å3
0 restraintsΔρmin = 0.49 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
Mn11.21991 (7)0.21329 (6)0.09624 (4)0.0478 (2)
Mn20.83988 (7)0.48961 (6)0.32323 (4)0.0406 (2)
O10.7267 (4)0.8042 (3)0.12015 (19)0.0649 (11)
O1W1.3060 (4)0.5537 (3)0.0268 (2)0.0833 (13)
H1WA1.36540.57400.01080.100*
H1WB1.26300.59730.05120.100*
O20.9162 (4)0.7230 (3)0.14285 (18)0.0694 (12)
O2W1.0402 (4)0.6410 (4)0.0350 (2)0.0919 (14)
H2WA1.08630.69580.02210.110*
H2WB1.02410.60890.00480.110*
O30.6088 (4)0.5335 (3)0.21262 (19)0.0600 (10)
O3W0.5484 (4)0.5467 (4)0.0841 (2)0.0869 (14)
H3WA0.50450.60280.07430.104*
H3WB0.55180.49860.06060.104*
O40.6761 (3)0.5929 (3)0.29596 (16)0.0455 (8)
O4W0.8818 (8)0.4690 (6)0.1009 (4)0.188 (3)
H4WA0.82900.43050.08970.225*
H4WB0.94260.50360.06940.225*
O50.9825 (3)0.5836 (3)0.24327 (18)0.0583 (10)
H5B1.02520.63000.25360.070*
H5C0.99680.57480.20110.070*
O60.7591 (3)0.3874 (3)0.27064 (18)0.0566 (10)
H6A0.69730.34490.29360.068*
H6B0.78910.38970.22690.068*
O71.0146 (3)0.3824 (3)0.33138 (16)0.0456 (8)
O81.1715 (3)0.4374 (3)0.23427 (18)0.0577 (10)
O90.9089 (3)0.2431 (3)0.20507 (17)0.0571 (10)
O101.1168 (3)0.1724 (3)0.20695 (17)0.0518 (9)
O111.2349 (5)0.3691 (3)0.11281 (19)0.0790 (12)
H11B1.31010.38920.11790.095*
H11C1.16560.41040.11410.095*
O121.0166 (3)0.2177 (3)0.07463 (18)0.0657 (11)
H12A0.98680.16440.06520.079*
H12B0.96700.27270.07570.079*
O131.2974 (4)0.2760 (3)0.01381 (18)0.0739 (12)
H13A1.32670.23540.04300.089*
H13B1.29850.34100.02760.089*
N10.8805 (4)0.5726 (3)0.4063 (2)0.0482 (11)
N20.7061 (4)0.4218 (3)0.4289 (2)0.0451 (10)
N31.4313 (4)0.1669 (4)0.1116 (2)0.0544 (12)
N41.2571 (5)0.0485 (4)0.0810 (2)0.0565 (12)
C10.7834 (5)0.8140 (4)0.2275 (3)0.0452 (12)
C20.8973 (6)0.8508 (4)0.2446 (3)0.0598 (15)
H2A0.98290.85080.21350.072*
C30.8859 (7)0.8864 (5)0.3056 (4)0.079 (2)
H3A0.96220.91130.31570.095*
C40.7596 (7)0.8846 (5)0.3517 (3)0.0713 (18)
H4A0.75100.90540.39450.086*
C50.6450 (6)0.8522 (4)0.3353 (3)0.0567 (14)
H5A0.55970.85460.36650.068*
C60.6540 (5)0.8158 (4)0.2728 (3)0.0447 (12)
C70.5229 (5)0.7839 (4)0.2606 (2)0.0433 (12)
C80.4162 (5)0.8573 (4)0.2615 (3)0.0559 (14)
H8A0.42990.92310.26880.067*
C90.2899 (6)0.8347 (5)0.2517 (3)0.0676 (17)
H9A0.21940.88470.25370.081*
C100.2685 (6)0.7390 (5)0.2392 (3)0.0645 (16)
H10A0.18490.72380.23120.077*
C110.3726 (5)0.6665 (5)0.2385 (3)0.0572 (15)
H11A0.35730.60100.23110.069*
C120.5005 (5)0.6858 (4)0.2484 (2)0.0420 (12)
C130.8091 (5)0.7769 (4)0.1582 (3)0.0466 (13)
C140.6033 (5)0.5994 (4)0.2521 (3)0.0439 (12)
C150.6114 (5)0.3517 (4)0.4351 (3)0.0577 (15)
H15A0.60700.32460.39610.069*
C160.5196 (6)0.3184 (5)0.4981 (3)0.0683 (17)
H16A0.45530.26900.50120.082*
C170.5246 (7)0.3590 (5)0.5558 (3)0.0725 (18)
H17A0.46290.33870.59840.087*
C180.6221 (6)0.4296 (5)0.5489 (3)0.0619 (16)
H18A0.62840.45680.58770.074*
C190.7120 (5)0.4616 (4)0.4854 (2)0.0460 (12)
C200.8161 (5)0.5407 (4)0.4729 (3)0.0471 (13)
C210.8482 (6)0.5815 (5)0.5268 (3)0.0632 (16)
H21A0.80150.55990.57280.076*
C220.9479 (7)0.6528 (5)0.5114 (3)0.0707 (18)
H22A0.97220.67840.54700.085*
C231.0119 (6)0.6864 (5)0.4435 (3)0.0681 (17)
H23A1.07860.73650.43190.082*
C240.9759 (6)0.6443 (4)0.3919 (3)0.0596 (15)
H24A1.01990.66700.34550.072*
C251.2274 (5)0.2882 (4)0.3074 (2)0.0411 (12)
C261.3671 (5)0.3097 (4)0.2912 (3)0.0537 (14)
H26A1.39580.37600.27010.064*
C271.4630 (6)0.2346 (5)0.3058 (3)0.0694 (18)
H27A1.55540.25100.29600.083*
C281.4234 (6)0.1362 (5)0.3345 (3)0.0726 (19)
H28A1.48850.08510.34360.087*
C291.2846 (6)0.1129 (5)0.3503 (3)0.0630 (16)
H29A1.25780.04540.36920.076*
C301.1841 (5)0.1894 (4)0.3381 (3)0.0454 (12)
C311.0369 (5)0.1583 (4)0.3602 (3)0.0452 (12)
C320.9827 (6)0.1244 (4)0.4312 (3)0.0570 (15)
H32A1.04030.11800.46190.068*
C330.8465 (6)0.1003 (5)0.4569 (3)0.0677 (17)
H33A0.81300.07730.50440.081*
C340.7593 (6)0.1102 (4)0.4122 (3)0.0669 (17)
H34A0.66640.09600.42960.080*
C350.8112 (5)0.1415 (4)0.3415 (3)0.0509 (13)
H35A0.75270.14660.31130.061*
C360.9487 (5)0.1653 (4)0.3145 (3)0.0405 (11)
C370.9975 (5)0.1957 (4)0.2362 (3)0.0425 (12)
C381.1288 (5)0.3752 (4)0.2904 (3)0.0396 (11)
C391.5156 (6)0.2309 (5)0.1254 (3)0.0722 (18)
H39A1.48740.29950.12630.087*
C401.6417 (7)0.1996 (7)0.1384 (4)0.086 (2)
H40A1.69770.24630.14760.103*
C411.6832 (7)0.0996 (8)0.1375 (4)0.094 (2)
H41A1.76750.07640.14710.112*
C421.6009 (6)0.0340 (6)0.1226 (3)0.0774 (19)
H42A1.62860.03470.12180.093*
C431.4748 (5)0.0692 (4)0.1085 (3)0.0537 (14)
C441.3799 (6)0.0048 (5)0.0891 (3)0.0585 (15)
C451.4142 (8)0.0946 (5)0.0789 (3)0.0783 (19)
H45A1.49870.12380.08460.094*
C461.3246 (9)0.1499 (6)0.0605 (4)0.094 (2)
H46A1.34930.21660.05210.113*
C471.1976 (8)0.1092 (6)0.0541 (3)0.088 (2)
H47A1.13370.14790.04350.106*
C481.1687 (7)0.0083 (5)0.0640 (3)0.0800 (19)
H48A1.08410.02150.05870.096*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0428 (5)0.0561 (5)0.0468 (5)0.0054 (4)0.0123 (4)0.0145 (4)
Mn20.0426 (4)0.0461 (5)0.0339 (4)0.0024 (3)0.0089 (3)0.0099 (3)
O10.066 (3)0.079 (3)0.054 (2)0.024 (2)0.021 (2)0.024 (2)
O1W0.087 (3)0.089 (3)0.070 (3)0.009 (3)0.011 (2)0.018 (2)
O20.063 (3)0.089 (3)0.044 (2)0.031 (2)0.0034 (18)0.007 (2)
O2W0.105 (3)0.106 (4)0.065 (3)0.034 (3)0.023 (2)0.025 (3)
O30.075 (3)0.054 (2)0.065 (3)0.013 (2)0.038 (2)0.024 (2)
O3W0.094 (3)0.101 (4)0.075 (3)0.002 (3)0.023 (2)0.035 (3)
O40.047 (2)0.050 (2)0.042 (2)0.0054 (16)0.0137 (16)0.0111 (16)
O4W0.243 (8)0.176 (8)0.147 (6)0.017 (6)0.037 (6)0.041 (5)
O50.059 (2)0.061 (2)0.047 (2)0.0031 (19)0.0058 (17)0.0005 (18)
O60.066 (2)0.056 (2)0.054 (2)0.0010 (19)0.0184 (18)0.0202 (19)
O70.040 (2)0.049 (2)0.045 (2)0.0068 (16)0.0080 (16)0.0077 (16)
O80.060 (2)0.047 (2)0.052 (2)0.0050 (18)0.0053 (18)0.0001 (19)
O90.051 (2)0.079 (3)0.047 (2)0.022 (2)0.0190 (18)0.024 (2)
O100.040 (2)0.070 (3)0.044 (2)0.0076 (18)0.0085 (16)0.0125 (18)
O110.111 (3)0.065 (3)0.061 (3)0.001 (2)0.015 (2)0.019 (2)
O120.051 (2)0.085 (3)0.068 (3)0.010 (2)0.0205 (19)0.026 (2)
O130.101 (3)0.073 (3)0.049 (2)0.006 (2)0.012 (2)0.017 (2)
N10.058 (3)0.050 (3)0.037 (2)0.002 (2)0.013 (2)0.008 (2)
N20.048 (3)0.044 (3)0.041 (2)0.002 (2)0.0054 (19)0.010 (2)
N30.046 (3)0.063 (3)0.055 (3)0.001 (2)0.011 (2)0.013 (2)
N40.051 (3)0.058 (3)0.063 (3)0.006 (2)0.009 (2)0.019 (2)
C10.051 (3)0.038 (3)0.049 (3)0.002 (2)0.018 (3)0.005 (2)
C20.054 (4)0.056 (4)0.072 (4)0.001 (3)0.018 (3)0.014 (3)
C30.073 (5)0.066 (4)0.114 (6)0.005 (4)0.040 (4)0.028 (4)
C40.093 (5)0.063 (4)0.072 (4)0.004 (4)0.035 (4)0.027 (3)
C50.063 (4)0.049 (3)0.058 (4)0.001 (3)0.009 (3)0.017 (3)
C60.052 (3)0.029 (3)0.052 (3)0.009 (2)0.012 (3)0.009 (2)
C70.037 (3)0.051 (3)0.038 (3)0.003 (2)0.004 (2)0.006 (2)
C80.049 (3)0.050 (3)0.057 (4)0.009 (3)0.003 (3)0.005 (3)
C90.039 (3)0.080 (5)0.073 (4)0.015 (3)0.007 (3)0.002 (4)
C100.041 (3)0.071 (4)0.076 (4)0.000 (3)0.012 (3)0.002 (3)
C110.049 (3)0.063 (4)0.056 (4)0.006 (3)0.012 (3)0.001 (3)
C120.037 (3)0.047 (3)0.042 (3)0.002 (2)0.011 (2)0.005 (2)
C130.042 (3)0.045 (3)0.046 (3)0.002 (3)0.003 (2)0.002 (3)
C140.042 (3)0.044 (3)0.044 (3)0.005 (2)0.010 (2)0.003 (2)
C150.061 (4)0.061 (4)0.047 (3)0.008 (3)0.002 (3)0.014 (3)
C160.070 (4)0.054 (4)0.070 (4)0.012 (3)0.004 (3)0.008 (3)
C170.081 (5)0.068 (4)0.051 (4)0.000 (4)0.011 (3)0.001 (3)
C180.074 (4)0.065 (4)0.039 (3)0.004 (3)0.001 (3)0.008 (3)
C190.052 (3)0.046 (3)0.036 (3)0.003 (3)0.007 (2)0.005 (2)
C200.056 (3)0.050 (3)0.039 (3)0.011 (3)0.016 (2)0.013 (3)
C210.095 (5)0.061 (4)0.038 (3)0.001 (4)0.021 (3)0.013 (3)
C220.105 (5)0.066 (4)0.056 (4)0.004 (4)0.043 (4)0.019 (3)
C230.088 (5)0.060 (4)0.065 (4)0.019 (3)0.030 (4)0.011 (3)
C240.071 (4)0.064 (4)0.045 (3)0.015 (3)0.015 (3)0.007 (3)
C250.041 (3)0.042 (3)0.043 (3)0.006 (2)0.013 (2)0.013 (2)
C260.041 (3)0.061 (4)0.063 (4)0.001 (3)0.016 (3)0.017 (3)
C270.039 (3)0.082 (5)0.095 (5)0.007 (3)0.023 (3)0.027 (4)
C280.056 (4)0.070 (5)0.101 (5)0.023 (3)0.045 (4)0.013 (4)
C290.062 (4)0.051 (4)0.082 (4)0.007 (3)0.032 (3)0.008 (3)
C300.046 (3)0.052 (3)0.044 (3)0.006 (3)0.017 (2)0.015 (3)
C310.048 (3)0.037 (3)0.049 (3)0.004 (2)0.014 (2)0.003 (2)
C320.071 (4)0.054 (4)0.042 (3)0.003 (3)0.016 (3)0.001 (3)
C330.069 (4)0.064 (4)0.057 (4)0.010 (3)0.011 (3)0.007 (3)
C340.054 (4)0.058 (4)0.081 (5)0.009 (3)0.001 (3)0.010 (3)
C350.046 (3)0.048 (3)0.061 (4)0.001 (3)0.013 (3)0.012 (3)
C360.043 (3)0.033 (3)0.045 (3)0.001 (2)0.010 (2)0.007 (2)
C370.041 (3)0.047 (3)0.047 (3)0.000 (2)0.017 (3)0.016 (3)
C380.042 (3)0.038 (3)0.044 (3)0.001 (2)0.016 (2)0.014 (2)
C390.048 (4)0.084 (5)0.093 (5)0.002 (3)0.022 (3)0.030 (4)
C400.054 (4)0.117 (7)0.096 (5)0.014 (4)0.023 (4)0.032 (5)
C410.047 (4)0.130 (8)0.096 (6)0.010 (5)0.021 (4)0.000 (5)
C420.061 (4)0.078 (5)0.081 (5)0.013 (4)0.009 (4)0.001 (4)
C430.048 (3)0.056 (4)0.048 (3)0.006 (3)0.003 (3)0.002 (3)
C440.064 (4)0.052 (4)0.047 (3)0.003 (3)0.003 (3)0.002 (3)
C450.097 (5)0.058 (4)0.075 (5)0.000 (4)0.008 (4)0.014 (4)
C460.129 (7)0.063 (5)0.077 (5)0.008 (5)0.003 (5)0.014 (4)
C470.109 (6)0.076 (5)0.077 (5)0.038 (5)0.002 (4)0.026 (4)
C480.086 (5)0.078 (5)0.077 (5)0.018 (4)0.008 (4)0.025 (4)
Geometric parameters (Å, º) top
Mn1—O112.158 (4)C9—H9A0.9300
Mn1—O122.177 (3)C10—C111.364 (7)
Mn1—O132.178 (4)C10—H10A0.9300
Mn1—O102.193 (3)C11—C121.390 (6)
Mn1—N42.239 (5)C11—H11A0.9300
Mn1—N32.241 (4)C12—C141.485 (7)
Mn2—O52.132 (3)C15—C161.386 (7)
Mn2—O62.158 (3)C15—H15A0.9300
Mn2—O42.168 (3)C16—C171.372 (8)
Mn2—O72.190 (3)C16—H16A0.9300
Mn2—N22.274 (4)C17—C181.360 (8)
Mn2—N12.278 (4)C17—H17A0.9300
O1—C131.248 (6)C18—C191.381 (7)
O1W—H1WA0.8500C18—H18A0.9300
O1W—H1WB0.8499C19—C201.470 (7)
O2—C131.250 (6)C20—C211.401 (7)
O2W—H2WA0.8500C21—C221.359 (8)
O2W—H2WB0.8500C21—H21A0.9300
O3—C141.266 (6)C22—C231.363 (8)
O3W—H3WA0.8501C22—H22A0.9300
O3W—H3WB0.8500C23—C241.387 (7)
O4—C141.260 (5)C23—H23A0.9300
O4W—H4WA0.8501C24—H24A0.9300
O4W—H4WB0.8500C25—C301.383 (7)
O5—H5B0.8500C25—C261.394 (6)
O5—H5C0.8501C25—C381.506 (6)
O6—H6A0.8501C26—C271.374 (7)
O6—H6B0.8500C26—H26A0.9300
O7—C381.245 (5)C27—C281.362 (8)
O8—C381.264 (6)C27—H27A0.9300
O9—C371.272 (5)C28—C291.391 (7)
O10—C371.242 (5)C28—H28A0.9300
O11—H11B0.8501C29—C301.407 (7)
O11—H11C0.8500C29—H29A0.9300
O12—H12A0.8499C30—C311.495 (7)
O12—H12B0.8499C31—C321.395 (7)
O13—H13A0.8501C31—C361.407 (6)
O13—H13B0.8499C32—C331.373 (7)
N1—C241.334 (6)C32—H32A0.9300
N1—C201.337 (6)C33—C341.379 (8)
N2—C151.335 (6)C33—H33A0.9300
N2—C191.348 (6)C34—C351.382 (7)
N3—C431.338 (7)C34—H34A0.9300
N3—C391.340 (7)C35—C361.386 (6)
N4—C481.338 (7)C35—H35A0.9300
N4—C441.355 (7)C36—C371.512 (7)
C1—C61.391 (7)C39—C401.371 (8)
C1—C21.407 (7)C39—H39A0.9300
C1—C131.515 (7)C40—C411.355 (10)
C2—C31.363 (8)C40—H40A0.9300
C2—H2A0.9300C41—C421.351 (9)
C3—C41.373 (8)C41—H41A0.9300
C3—H3A0.9300C42—C431.391 (7)
C4—C51.382 (7)C42—H42A0.9300
C4—H4A0.9300C43—C441.478 (8)
C5—C61.402 (7)C44—C451.369 (8)
C5—H5A0.9300C45—C461.348 (9)
C6—C71.494 (7)C45—H45A0.9300
C7—C81.390 (7)C46—C471.372 (9)
C7—C121.399 (7)C46—H46A0.9300
C8—C91.386 (7)C47—C481.380 (9)
C8—H8A0.9300C47—H47A0.9300
C9—C101.369 (8)C48—H48A0.9300
O11—Mn1—O12101.70 (17)O4—C14—C12118.7 (4)
O11—Mn1—O1385.11 (15)O3—C14—C12117.8 (4)
O12—Mn1—O1387.15 (14)N2—C15—C16122.0 (5)
O11—Mn1—O1088.53 (14)N2—C15—H15A119.0
O12—Mn1—O1086.95 (13)C16—C15—H15A119.0
O13—Mn1—O10170.28 (14)C17—C16—C15119.3 (6)
O11—Mn1—N4166.21 (17)C17—C16—H16A120.3
O12—Mn1—N492.01 (16)C15—C16—H16A120.3
O13—Mn1—N494.16 (16)C18—C17—C16118.2 (5)
O10—Mn1—N493.77 (15)C18—C17—H17A120.9
O11—Mn1—N393.34 (17)C16—C17—H17A120.9
O12—Mn1—N3164.90 (16)C17—C18—C19121.1 (5)
O13—Mn1—N392.83 (15)C17—C18—H18A119.5
O10—Mn1—N394.88 (14)C19—C18—H18A119.5
N4—Mn1—N372.92 (17)N2—C19—C18120.4 (5)
O5—Mn2—O6105.44 (14)N2—C19—C20115.1 (4)
O5—Mn2—O488.27 (13)C18—C19—C20124.5 (5)
O6—Mn2—O483.25 (12)N1—C20—C21120.8 (5)
O5—Mn2—O786.02 (13)N1—C20—C19116.3 (4)
O6—Mn2—O790.25 (13)C21—C20—C19122.9 (5)
O4—Mn2—O7169.91 (12)C22—C21—C20119.7 (5)
O5—Mn2—N2162.25 (15)C22—C21—H21A120.2
O6—Mn2—N292.28 (14)C20—C21—H21A120.2
O4—Mn2—N292.94 (13)C21—C22—C23119.4 (5)
O7—Mn2—N295.03 (13)C21—C22—H22A120.3
O5—Mn2—N191.42 (15)C23—C22—H22A120.3
O6—Mn2—N1163.12 (15)C22—C23—C24118.8 (6)
O4—Mn2—N196.88 (14)C22—C23—H23A120.6
O7—Mn2—N191.58 (13)C24—C23—H23A120.6
N2—Mn2—N170.85 (15)N1—C24—C23122.4 (5)
H1WA—O1W—H1WB120.0N1—C24—H24A118.8
H2WA—O2W—H2WB120.0C23—C24—H24A118.8
H3WA—O3W—H3WB120.0C30—C25—C26119.7 (5)
C14—O4—Mn2135.1 (3)C30—C25—C38122.6 (4)
H4WA—O4W—H4WB120.0C26—C25—C38117.7 (5)
Mn2—O5—H5B119.9C27—C26—C25121.2 (6)
Mn2—O5—H5C120.1C27—C26—H26A119.4
H5B—O5—H5C120.0C25—C26—H26A119.4
Mn2—O6—H6A120.0C28—C27—C26120.2 (5)
Mn2—O6—H6B120.0C28—C27—H27A119.9
H6A—O6—H6B120.0C26—C27—H27A119.9
C38—O7—Mn2130.9 (3)C27—C28—C29119.5 (5)
C37—O10—Mn1127.7 (3)C27—C28—H28A120.3
Mn1—O11—H11B120.0C29—C28—H28A120.3
Mn1—O11—H11C120.0C28—C29—C30121.2 (6)
H11B—O11—H11C120.0C28—C29—H29A119.4
Mn1—O12—H12A119.9C30—C29—H29A119.4
Mn1—O12—H12B120.1C25—C30—C29118.2 (5)
H12A—O12—H12B120.0C25—C30—C31124.4 (4)
Mn1—O13—H13A120.0C29—C30—C31117.4 (5)
Mn1—O13—H13B120.0C32—C31—C36118.3 (5)
H13A—O13—H13B120.0C32—C31—C30117.4 (5)
C24—N1—C20118.8 (4)C36—C31—C30124.3 (4)
C24—N1—Mn2122.3 (3)C33—C32—C31121.6 (5)
C20—N1—Mn2118.5 (3)C33—C32—H32A119.2
C15—N2—C19119.0 (4)C31—C32—H32A119.2
C15—N2—Mn2121.7 (3)C32—C33—C34120.0 (6)
C19—N2—Mn2118.9 (3)C32—C33—H33A120.0
C43—N3—C39118.0 (5)C34—C33—H33A120.0
C43—N3—Mn1118.3 (4)C33—C34—C35119.5 (5)
C39—N3—Mn1123.7 (4)C33—C34—H34A120.2
C48—N4—C44118.5 (5)C35—C34—H34A120.2
C48—N4—Mn1125.0 (4)C34—C35—C36121.3 (5)
C44—N4—Mn1116.5 (4)C34—C35—H35A119.4
C6—C1—C2119.7 (5)C36—C35—H35A119.4
C6—C1—C13123.3 (4)C35—C36—C31119.3 (5)
C2—C1—C13117.0 (5)C35—C36—C37117.7 (4)
C3—C2—C1122.0 (6)C31—C36—C37122.9 (4)
C3—C2—H2A119.0O10—C37—O9124.8 (5)
C1—C2—H2A119.0O10—C37—C36119.5 (4)
C2—C3—C4118.6 (6)O9—C37—C36115.7 (4)
C2—C3—H3A120.7O7—C38—O8124.7 (4)
C4—C3—H3A120.7O7—C38—C25119.6 (5)
C3—C4—C5120.7 (6)O8—C38—C25115.7 (4)
C3—C4—H4A119.6N3—C39—C40122.9 (6)
C5—C4—H4A119.6N3—C39—H39A118.6
C4—C5—C6121.6 (5)C40—C39—H39A118.6
C4—C5—H5A119.2C41—C40—C39118.8 (7)
C6—C5—H5A119.2C41—C40—H40A120.6
C1—C6—C5117.3 (5)C39—C40—H40A120.6
C1—C6—C7126.0 (4)C42—C41—C40119.4 (6)
C5—C6—C7116.7 (5)C42—C41—H41A120.3
C8—C7—C12118.2 (5)C40—C41—H41A120.3
C8—C7—C6117.2 (5)C41—C42—C43120.0 (7)
C12—C7—C6124.6 (4)C41—C42—H42A120.0
C9—C8—C7121.6 (5)C43—C42—H42A120.0
C9—C8—H8A119.2N3—C43—C42120.8 (6)
C7—C8—H8A119.2N3—C43—C44114.9 (5)
C10—C9—C8120.2 (5)C42—C43—C44124.2 (6)
C10—C9—H9A119.9N4—C44—C45120.9 (6)
C8—C9—H9A119.9N4—C44—C43117.2 (5)
C11—C10—C9118.5 (5)C45—C44—C43121.9 (6)
C11—C10—H10A120.8C46—C45—C44119.6 (7)
C9—C10—H10A120.8C46—C45—H45A120.2
C10—C11—C12123.1 (6)C44—C45—H45A120.2
C10—C11—H11A118.4C45—C46—C47121.0 (7)
C12—C11—H11A118.4C45—C46—H46A119.5
C11—C12—C7118.4 (5)C47—C46—H46A119.5
C11—C12—C14118.9 (5)C46—C47—C48117.1 (7)
C7—C12—C14122.5 (4)C46—C47—H47A121.4
O1—C13—O2125.1 (5)C48—C47—H47A121.4
O1—C13—C1118.9 (5)N4—C48—C47122.8 (7)
O2—C13—C1115.9 (5)N4—C48—H48A118.6
O4—C14—O3123.5 (5)C47—C48—H48A118.6
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O3Wi0.852.342.837 (6)118
O1W—H1WB···O2W0.852.352.806 (6)114
O2W—H2WA···O12i0.852.482.755 (6)100
O2W—H2WB···O4Wi0.852.473.222 (9)147
O3W—H3WA···O1Wii0.852.572.917 (6)106
O3W—H3WA···O13i0.852.552.838 (6)101
O5—H5C···O20.852.292.646 (5)106
O3W—H3WB···O1Wi0.852.162.837 (6)136
O6—H6B···O4W0.852.523.326 (9)158
O6—H6B···O90.852.262.674 (5)110
O4W—H4WB···O2W0.852.042.788 (9)146
O12—H12B···O2Wi0.852.322.755 (6)112
O13—H13A···O1i0.851.922.613 (5)138
O13—H13B···O3Wi0.852.162.838 (6)136
C17—H17A···O4iii0.932.513.299 (7)142
C22—H22A···O7iv0.932.463.211 (7)138
C42—H42A···O1v0.932.283.201 (9)172
Symmetry codes: (i) x+2, y+1, z; (ii) x1, y, z; (iii) x+1, y+1, z+1; (iv) x+2, y+1, z+1; (v) x+1, y1, z.
 

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