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The title complex, [Fe(C12H8N2)3]Cl2·6CH3OH, contains a slightly distorted octa­hedral [Fe(phen)3]2+ cation (phen is 1,10-phenanthroline). Chloride anions and solvent methanol mol­ecules form two distinct hydrogen-bonded anionic clusters, formulated as [Cl(MeOH)2] and [Cl(MeOH)4], which complete the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807019873/bh2092sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807019873/bh2092Isup2.hkl
Contains datablock I

CCDC reference: 646725

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.058
  • wR factor = 0.164
  • Data-to-parameter ratio = 13.6

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT432_ALERT_2_C Short Inter X...Y Contact O4 .. C1 .. 2.99 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2006); software used to prepare material for publication: WinGX (Farrugia, 1999).

Tris(1,10-phenanthroline-κ2N,N')iron(II) dichloride methanol hexasolvate top
Crystal data top
[Fe(C12H8N2)3]Cl2·6CH4OF(000) = 3600
Mr = 859.61Dx = 1.409 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 19317 reflections
a = 18.5808 (9) Åθ = 2.0–32.5°
b = 23.6715 (14) ŵ = 0.56 mm1
c = 18.4205 (11) ÅT = 120 K
V = 8102.0 (8) Å3Prism, red
Z = 80.31 × 0.19 × 0.19 mm
Data collection top
Oxford Diffraction KM-4-CCD area-detector
diffractometer
7162 independent reflections
Graphite monochromator5069 reflections with I > 2σ(I)
Detector resolution: 8.1883 pixels mm-1Rint = 0.073
ω scansθmax = 25.1°, θmin = 2.1°
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2006)
h = 2222
Tmin = 0.898, Tmax = 0.956k = 2827
46880 measured reflectionsl = 1821
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)] = 0.058Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.164H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.093P)2 + 11.3547P]
where P = (Fo2 + 2Fc2)/3
7162 reflections(Δ/σ)max = 0.023
526 parametersΔρmax = 1.33 e Å3
0 restraintsΔρmin = 0.71 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.2249 (2)0.40459 (17)0.2190 (2)0.0224 (9)
H10.24730.40920.26490.027*
C20.2656 (2)0.41413 (19)0.1563 (2)0.0271 (10)
H20.31440.42590.16040.033*
C30.2353 (2)0.40658 (18)0.0889 (2)0.0249 (9)
H30.26280.41280.04620.030*
C40.1627 (2)0.38947 (16)0.0844 (2)0.0212 (9)
C50.1253 (2)0.37972 (17)0.0173 (2)0.0242 (9)
H50.15010.38440.02740.029*
C60.0555 (2)0.36401 (18)0.0169 (2)0.0261 (9)
H60.03220.35730.02820.031*
C70.0159 (2)0.35722 (17)0.0832 (2)0.0206 (8)
C80.0579 (2)0.34255 (17)0.0866 (2)0.0249 (9)
H80.08450.33540.04350.030*
C90.0902 (2)0.33881 (18)0.1533 (2)0.0252 (9)
H90.13980.32950.15650.030*
C100.0504 (2)0.34870 (16)0.2170 (2)0.0199 (8)
H100.07400.34590.26260.024*
C110.0514 (2)0.36634 (15)0.14882 (19)0.0167 (8)
C120.1256 (2)0.38191 (15)0.1499 (2)0.0163 (8)
C130.0778 (2)0.50063 (16)0.2617 (2)0.0217 (9)
H130.11110.49480.22330.026*
C140.0519 (2)0.55504 (17)0.2740 (2)0.0241 (9)
H140.06770.58530.24410.029*
C150.0039 (2)0.56514 (17)0.3287 (2)0.0239 (9)
H150.01310.60230.33750.029*
C160.0202 (2)0.51939 (16)0.3721 (2)0.0193 (8)
C170.0714 (2)0.52391 (17)0.4302 (2)0.0216 (9)
H170.09090.55980.44210.026*
C180.0923 (2)0.47794 (17)0.4681 (2)0.0206 (8)
H180.12560.48230.50680.025*
C190.06540 (19)0.42273 (16)0.4512 (2)0.0185 (8)
C200.0873 (2)0.37285 (17)0.4869 (2)0.0202 (8)
H200.11980.37440.52680.024*
C210.0607 (2)0.32192 (17)0.4629 (2)0.0226 (9)
H210.07640.28780.48510.027*
C220.0107 (2)0.32004 (16)0.4061 (2)0.0184 (8)
H220.00670.28430.39060.022*
C230.01495 (19)0.41738 (15)0.39515 (19)0.0162 (8)
C240.00821 (19)0.46599 (16)0.35581 (19)0.0160 (8)
C250.1861 (2)0.43137 (16)0.4053 (2)0.0197 (8)
H250.16840.46700.38990.024*
C260.2371 (2)0.43014 (17)0.4608 (2)0.0197 (8)
H260.25350.46440.48200.024*
C270.2637 (2)0.37941 (17)0.4847 (2)0.0203 (8)
H270.29740.37820.52330.024*
C280.2403 (2)0.32917 (16)0.4512 (2)0.0181 (8)
C290.2657 (2)0.27353 (17)0.4694 (2)0.0210 (8)
H290.29960.26920.50760.025*
C300.2423 (2)0.22694 (17)0.4333 (2)0.0200 (8)
H300.26020.19080.44650.024*
C310.1908 (2)0.23180 (16)0.3755 (2)0.0174 (8)
C320.1646 (2)0.18544 (17)0.3344 (2)0.0213 (8)
H320.18150.14820.34350.026*
C330.1145 (2)0.19540 (17)0.2814 (2)0.0223 (9)
H330.09550.16470.25430.027*
C340.0907 (2)0.25059 (16)0.2669 (2)0.0184 (8)
H340.05620.25630.22960.022*
C350.16423 (18)0.28553 (15)0.35744 (19)0.0147 (8)
C360.18969 (19)0.33445 (15)0.39552 (19)0.0162 (8)
Fe10.08701 (3)0.37572 (2)0.29657 (3)0.01420 (16)
N10.15577 (16)0.38927 (13)0.21698 (16)0.0171 (7)
N20.01923 (16)0.36184 (12)0.21574 (16)0.0167 (7)
N30.05766 (16)0.45599 (13)0.30205 (16)0.0174 (7)
N40.01350 (16)0.36642 (12)0.37274 (16)0.0154 (7)
N50.16072 (16)0.38478 (12)0.37262 (16)0.0157 (7)
N60.11508 (16)0.29543 (13)0.30380 (16)0.0160 (7)
Cl10.91187 (6)0.17551 (5)0.38597 (6)0.0332 (3)
Cl20.77439 (5)0.07279 (4)0.10148 (5)0.0227 (2)
C370.8830 (2)0.1941 (2)0.1814 (2)0.0345 (11)
H37A0.84420.21650.20320.052*
H37B0.86960.15410.18170.052*
H37C0.89080.20650.13130.052*
C380.5935 (3)0.2150 (2)0.4261 (3)0.0391 (12)
H38A0.60220.21730.47850.059*
H38B0.54160.21530.41690.059*
H38C0.61590.24740.40200.059*
C390.7673 (3)0.2661 (2)0.3312 (3)0.0485 (13)
H39A0.74010.28780.36730.073*
H39B0.74950.27510.28250.073*
H39C0.81840.27580.33450.073*
C400.7366 (4)0.0723 (3)0.3035 (3)0.0648 (17)
H40A0.75480.05980.35080.097*
H40B0.68580.08260.30800.097*
H40C0.76430.10510.28710.097*
C410.9285 (4)0.0270 (3)0.4510 (4)0.079 (2)
H41A0.97680.03620.43330.118*
H41C0.92430.01390.45790.118*
H41B0.92020.04620.49750.118*
C420.5941 (3)0.0086 (3)0.1622 (3)0.0589 (16)
H42A0.58380.03130.17210.088*
H42B0.54940.02790.14850.088*
H42C0.62890.01140.12240.088*
O10.94677 (17)0.20163 (15)0.22163 (16)0.0379 (8)
H1A0.93730.20050.26620.045*
O20.6234 (2)0.16474 (14)0.3988 (2)0.0497 (9)
H2A0.66590.17080.38530.060*
O30.7582 (2)0.20684 (16)0.3448 (2)0.0531 (10)
H3A0.79820.19240.35490.064*
O40.7441 (3)0.02625 (17)0.2505 (2)0.0657 (12)
H4A0.75240.03990.20920.079*
O50.8770 (3)0.0452 (2)0.4002 (3)0.0768 (13)
H5A0.88650.07830.38710.092*
O60.6228 (3)0.0340 (2)0.2247 (3)0.0871 (15)
H6A0.66330.02000.23380.105*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.017 (2)0.031 (2)0.0193 (19)0.0005 (17)0.0028 (16)0.0009 (17)
C20.014 (2)0.040 (3)0.027 (2)0.0046 (18)0.0008 (17)0.0040 (19)
C30.021 (2)0.029 (2)0.024 (2)0.0010 (18)0.0075 (17)0.0055 (18)
C40.021 (2)0.020 (2)0.022 (2)0.0046 (16)0.0011 (16)0.0010 (16)
C50.026 (2)0.030 (2)0.0170 (19)0.0028 (18)0.0007 (16)0.0000 (17)
C60.026 (2)0.032 (2)0.020 (2)0.0009 (19)0.0029 (17)0.0032 (17)
C70.018 (2)0.022 (2)0.022 (2)0.0023 (16)0.0027 (16)0.0012 (17)
C80.022 (2)0.027 (2)0.026 (2)0.0024 (18)0.0066 (17)0.0001 (18)
C90.016 (2)0.029 (2)0.030 (2)0.0023 (17)0.0033 (17)0.0031 (18)
C100.0137 (19)0.021 (2)0.025 (2)0.0011 (16)0.0004 (16)0.0028 (16)
C110.018 (2)0.0140 (19)0.0180 (18)0.0024 (15)0.0003 (15)0.0002 (15)
C120.0151 (19)0.0141 (19)0.0198 (19)0.0034 (15)0.0010 (15)0.0016 (15)
C130.017 (2)0.021 (2)0.027 (2)0.0011 (16)0.0020 (16)0.0030 (17)
C140.023 (2)0.017 (2)0.032 (2)0.0001 (17)0.0021 (18)0.0082 (17)
C150.027 (2)0.014 (2)0.031 (2)0.0004 (16)0.0006 (18)0.0022 (17)
C160.018 (2)0.018 (2)0.0220 (19)0.0008 (15)0.0029 (16)0.0011 (16)
C170.017 (2)0.020 (2)0.028 (2)0.0040 (16)0.0000 (16)0.0064 (17)
C180.0153 (19)0.025 (2)0.0215 (19)0.0008 (16)0.0031 (16)0.0042 (17)
C190.0128 (18)0.021 (2)0.0212 (19)0.0006 (15)0.0028 (15)0.0015 (16)
C200.0131 (18)0.026 (2)0.0218 (19)0.0007 (16)0.0029 (16)0.0001 (17)
C210.019 (2)0.022 (2)0.027 (2)0.0035 (17)0.0019 (17)0.0068 (17)
C220.020 (2)0.0121 (19)0.0236 (19)0.0018 (15)0.0009 (16)0.0015 (16)
C230.0133 (18)0.0164 (19)0.0189 (18)0.0011 (15)0.0031 (15)0.0002 (15)
C240.0109 (18)0.020 (2)0.0174 (18)0.0000 (15)0.0019 (14)0.0006 (15)
C250.020 (2)0.015 (2)0.025 (2)0.0008 (16)0.0038 (16)0.0019 (16)
C260.0168 (19)0.020 (2)0.0227 (19)0.0019 (16)0.0016 (16)0.0054 (17)
C270.0143 (19)0.026 (2)0.0209 (19)0.0005 (16)0.0001 (15)0.0022 (17)
C280.0132 (19)0.021 (2)0.0201 (19)0.0007 (15)0.0051 (15)0.0029 (16)
C290.0147 (19)0.029 (2)0.0194 (19)0.0047 (17)0.0030 (16)0.0011 (17)
C300.0172 (19)0.021 (2)0.0222 (19)0.0040 (16)0.0017 (16)0.0044 (17)
C310.0154 (19)0.0174 (19)0.0195 (18)0.0020 (15)0.0028 (15)0.0009 (15)
C320.020 (2)0.017 (2)0.027 (2)0.0027 (16)0.0006 (17)0.0004 (16)
C330.023 (2)0.019 (2)0.025 (2)0.0007 (17)0.0013 (17)0.0062 (16)
C340.018 (2)0.020 (2)0.0168 (18)0.0001 (16)0.0022 (15)0.0027 (16)
C350.0097 (17)0.0171 (19)0.0173 (18)0.0025 (14)0.0030 (14)0.0000 (15)
C360.0145 (19)0.0166 (19)0.0176 (18)0.0014 (15)0.0060 (15)0.0008 (15)
Fe10.0126 (3)0.0136 (3)0.0164 (3)0.0009 (2)0.0009 (2)0.0007 (2)
N10.0153 (16)0.0158 (17)0.0202 (16)0.0019 (13)0.0001 (13)0.0011 (13)
N20.0155 (16)0.0129 (16)0.0217 (16)0.0033 (13)0.0014 (13)0.0048 (13)
N30.0128 (15)0.0192 (17)0.0201 (16)0.0009 (13)0.0004 (13)0.0027 (14)
N40.0132 (15)0.0149 (16)0.0181 (15)0.0008 (12)0.0024 (12)0.0015 (13)
N50.0154 (16)0.0132 (16)0.0186 (15)0.0009 (12)0.0051 (13)0.0007 (13)
N60.0125 (15)0.0188 (17)0.0168 (15)0.0012 (13)0.0020 (13)0.0003 (13)
Cl10.0325 (6)0.0397 (6)0.0276 (5)0.0035 (5)0.0024 (5)0.0040 (5)
Cl20.0236 (5)0.0199 (5)0.0245 (5)0.0039 (4)0.0038 (4)0.0012 (4)
C370.033 (3)0.035 (3)0.035 (2)0.004 (2)0.007 (2)0.002 (2)
C380.033 (3)0.049 (3)0.035 (2)0.003 (2)0.004 (2)0.005 (2)
C390.051 (3)0.035 (3)0.059 (3)0.007 (2)0.004 (3)0.005 (3)
C400.073 (4)0.068 (4)0.053 (3)0.011 (3)0.010 (3)0.003 (3)
C410.078 (5)0.063 (5)0.096 (5)0.002 (4)0.024 (4)0.002 (4)
C420.045 (4)0.068 (4)0.063 (4)0.011 (3)0.003 (3)0.007 (3)
O10.0330 (18)0.049 (2)0.0313 (17)0.0154 (16)0.0066 (14)0.0060 (16)
O20.049 (2)0.035 (2)0.066 (2)0.0008 (17)0.012 (2)0.0030 (18)
O30.042 (2)0.051 (2)0.066 (2)0.0056 (17)0.003 (2)0.004 (2)
O40.091 (3)0.052 (3)0.054 (2)0.001 (2)0.009 (2)0.004 (2)
O50.088 (4)0.070 (3)0.072 (3)0.003 (3)0.004 (3)0.014 (3)
O60.099 (4)0.074 (3)0.088 (4)0.017 (3)0.022 (3)0.008 (3)
Geometric parameters (Å, º) top
C1—N11.334 (5)C27—H270.9500
C1—C21.398 (5)C28—C361.398 (5)
C1—H10.9500C28—C291.438 (5)
C2—C31.375 (6)C29—C301.359 (6)
C2—H20.9500C29—H290.9500
C3—C41.412 (6)C30—C311.437 (5)
C3—H30.9500C30—H300.9500
C4—C121.401 (5)C31—C351.404 (5)
C4—C51.436 (5)C31—C321.419 (5)
C5—C61.349 (6)C32—C331.370 (5)
C5—H50.9500C32—H320.9500
C6—C71.436 (5)C33—C341.405 (5)
C6—H60.9500C33—H330.9500
C7—C111.394 (5)C34—N61.340 (5)
C7—C81.415 (5)C34—H340.9500
C8—C91.370 (6)C35—N61.366 (5)
C8—H80.9500C35—C361.434 (5)
C9—C101.408 (5)C36—N51.374 (5)
C9—H90.9500Fe1—N11.971 (3)
C10—N21.330 (5)Fe1—N21.978 (3)
C10—H100.9500Fe1—N31.979 (3)
C11—N21.374 (5)Fe1—N41.970 (3)
C11—C121.427 (5)Fe1—N51.971 (3)
C12—N11.369 (5)Fe1—N61.975 (3)
C13—N31.345 (5)C37—O11.409 (5)
C13—C141.393 (5)C37—H37A0.9800
C13—H130.9500C37—H37B0.9800
C14—C151.367 (6)C37—H37C0.9800
C14—H140.9500C38—O21.406 (6)
C15—C161.419 (5)C38—H38A0.9800
C15—H150.9500C38—H38B0.9800
C16—C241.402 (5)C38—H38C0.9800
C16—C171.436 (5)C39—O31.434 (6)
C17—C181.350 (6)C39—H39A0.9800
C17—H170.9500C39—H39B0.9800
C18—C191.434 (5)C39—H39C0.9800
C18—H180.9500C40—O41.470 (7)
C19—C231.400 (5)C40—H40A0.9800
C19—C201.412 (5)C40—H40B0.9800
C20—C211.376 (6)C40—H40C0.9800
C20—H200.9500C41—O51.406 (7)
C21—C221.401 (5)C41—H41A0.9800
C21—H210.9500C41—H41C0.9800
C22—N41.336 (5)C41—H41B0.9800
C22—H220.9500C42—O61.405 (7)
C23—N41.380 (5)C42—H42A0.9800
C23—C241.426 (5)C42—H42B0.9800
C24—N31.372 (5)C42—H42C0.9800
C25—N51.343 (5)O1—H1A0.8400
C25—C261.394 (5)O2—H2A0.8400
C25—H250.9500O3—H3A0.8400
C26—C271.370 (5)O4—H4A0.8400
C26—H260.9500O5—H5A0.8400
C27—C281.408 (5)O6—H6A0.8400
N1—C1—C2122.9 (4)C32—C31—C30124.2 (3)
N1—C1—H1118.6C33—C32—C31118.7 (4)
C2—C1—H1118.6C33—C32—H32120.6
C3—C2—C1120.1 (4)C31—C32—H32120.6
C3—C2—H2119.9C32—C33—C34120.6 (4)
C1—C2—H2119.9C32—C33—H33119.7
C2—C3—C4118.8 (4)C34—C33—H33119.7
C2—C3—H3120.6N6—C34—C33122.3 (3)
C4—C3—H3120.6N6—C34—H34118.9
C12—C4—C3117.2 (3)C33—C34—H34118.9
C12—C4—C5118.8 (4)N6—C35—C31124.2 (3)
C3—C4—C5124.0 (4)N6—C35—C36115.8 (3)
C6—C5—C4121.0 (4)C31—C35—C36120.0 (3)
C6—C5—H5119.5N5—C36—C28124.5 (3)
C4—C5—H5119.5N5—C36—C35114.9 (3)
C5—C6—C7121.3 (4)C28—C36—C35120.6 (3)
C5—C6—H6119.4N1—Fe1—N283.10 (12)
C7—C6—H6119.4N1—Fe1—N393.45 (13)
C11—C7—C8117.3 (4)N1—Fe1—N4175.70 (13)
C11—C7—C6118.5 (3)N1—Fe1—N593.47 (12)
C8—C7—C6124.2 (4)N1—Fe1—N692.04 (12)
C9—C8—C7118.6 (4)N2—Fe1—N391.28 (12)
C9—C8—H8120.7N2—Fe1—N494.37 (12)
C7—C8—H8120.7N2—Fe1—N5174.73 (12)
C8—C9—C10120.5 (4)N2—Fe1—N693.39 (12)
C8—C9—H9119.8N3—Fe1—N483.11 (12)
C10—C9—H9119.8N3—Fe1—N592.91 (12)
N2—C10—C9122.3 (4)N3—Fe1—N6173.18 (12)
N2—C10—H10118.8N4—Fe1—N589.30 (12)
C9—C10—H10118.8N4—Fe1—N691.58 (12)
N2—C11—C7124.1 (3)N5—Fe1—N682.72 (12)
N2—C11—C12115.3 (3)C1—N1—C12117.0 (3)
C7—C11—C12120.6 (3)C1—N1—Fe1130.4 (3)
N1—C12—C4124.0 (3)C12—N1—Fe1112.7 (2)
N1—C12—C11116.2 (3)C10—N2—C11117.2 (3)
C4—C12—C11119.8 (3)C10—N2—Fe1130.1 (3)
N3—C13—C14122.7 (4)C11—N2—Fe1112.7 (2)
N3—C13—H13118.6C13—N3—C24116.7 (3)
C14—C13—H13118.6C13—N3—Fe1130.5 (3)
C15—C14—C13120.4 (4)C24—N3—Fe1112.8 (2)
C15—C14—H14119.8C22—N4—C23116.9 (3)
C13—C14—H14119.8C22—N4—Fe1130.7 (3)
C14—C15—C16119.2 (4)C23—N4—Fe1112.4 (2)
C14—C15—H15120.4C25—N5—C36115.9 (3)
C16—C15—H15120.4C25—N5—Fe1130.7 (3)
C24—C16—C15116.6 (3)C36—N5—Fe1113.3 (2)
C24—C16—C17118.4 (3)C34—N6—C35117.2 (3)
C15—C16—C17124.9 (4)C34—N6—Fe1129.7 (3)
C18—C17—C16121.1 (4)C35—N6—Fe1113.0 (2)
C18—C17—H17119.5O1—C37—H37A109.5
C16—C17—H17119.5O1—C37—H37B109.5
C17—C18—C19121.4 (4)H37A—C37—H37B109.5
C17—C18—H18119.3O1—C37—H37C109.5
C19—C18—H18119.3H37A—C37—H37C109.5
C23—C19—C20117.5 (3)H37B—C37—H37C109.5
C23—C19—C18118.5 (3)O2—C38—H38A109.5
C20—C19—C18124.0 (3)O2—C38—H38B109.5
C21—C20—C19118.6 (3)H38A—C38—H38B109.5
C21—C20—H20120.7O2—C38—H38C109.5
C19—C20—H20120.7H38A—C38—H38C109.5
C20—C21—C22120.4 (4)H38B—C38—H38C109.5
C20—C21—H21119.8O3—C39—H39A109.5
C22—C21—H21119.8O3—C39—H39B109.5
N4—C22—C21122.7 (3)H39A—C39—H39B109.5
N4—C22—H22118.6O3—C39—H39C109.5
C21—C22—H22118.6H39A—C39—H39C109.5
N4—C23—C19123.8 (3)H39B—C39—H39C109.5
N4—C23—C24115.9 (3)O4—C40—H40A109.5
C19—C23—C24120.2 (3)O4—C40—H40B109.5
N3—C24—C16124.2 (3)H40A—C40—H40B109.5
N3—C24—C23115.4 (3)O4—C40—H40C109.5
C16—C24—C23120.3 (3)H40A—C40—H40C109.5
N5—C25—C26123.4 (4)H40B—C40—H40C109.5
N5—C25—H25118.3O5—C41—H41A109.5
C26—C25—H25118.3O5—C41—H41C109.5
C27—C26—C25119.9 (4)H41A—C41—H41C109.5
C27—C26—H26120.1O5—C41—H41B109.5
C25—C26—H26120.1H41A—C41—H41B109.5
C26—C27—C28119.3 (4)H41C—C41—H41B109.5
C26—C27—H27120.4O6—C42—H42A109.5
C28—C27—H27120.4O6—C42—H42B109.5
C36—C28—C27116.9 (3)H42A—C42—H42B109.5
C36—C28—C29118.3 (3)O6—C42—H42C109.5
C27—C28—C29124.8 (3)H42A—C42—H42C109.5
C30—C29—C28121.6 (3)H42B—C42—H42C109.5
C30—C29—H29119.2C37—O1—H1A109.5
C28—C29—H29119.2C38—O2—H2A109.5
C29—C30—C31120.7 (4)C39—O3—H3A109.5
C29—C30—H30119.6C40—O4—H4A109.5
C31—C30—H30119.6C41—O5—H5A109.5
C35—C31—C32116.9 (3)C42—O6—H6A109.5
C35—C31—C30118.8 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···Cl10.842.333.157 (3)167
O2—H2A···O30.842.062.873 (5)164
O3—H3A···Cl10.842.223.046 (4)166
O4—H4A···Cl20.842.173.011 (4)178
O5—H5A···Cl10.842.353.164 (5)164
O6—H6A···O40.841.882.711 (7)168
 

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