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The title compound, [Hg3(C20H16N5)4](NO3)2·4CH3OH, consists of a trinuclear HgII dipositive cation, [Hg3(4′-MeL)4]2+, two nitrate anions and four occluded methanol mol­ecules. The Hg atoms of the cation lie on a crystallographic twofold axis and are tetra­hedrally coordinated by nitro­gen-donor atoms of the bridging 1,3-bis­(4-methyl-2-pyridylimino)­isoindoline ligands. The central Hg atom is coordinated by four pyridine N atoms, one from each of the 4′-MeL ligands, while the two outer Hg atoms are each coordinated by two pyridine and two pyrrole N atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806023944/om2023sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806023944/om2023Isup2.hkl
Contains datablock I

CCDC reference: 613797

Key indicators

  • Single-crystal X-ray study
  • T = 165 K
  • Mean [sigma](C-C) = 0.007 Å
  • H-atom completeness 81%
  • R factor = 0.033
  • wR factor = 0.066
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.145 0.253 Tmin and Tmax expected: 0.058 0.151 RR = 1.485 Please check that your absorption correction is appropriate. CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.44 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.60 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.46 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.91 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N6 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O40 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O41 PLAT321_ALERT_2_C Check Hybridisation of C40 in Solvent/Ion .. ? PLAT321_ALERT_2_C Check Hybridisation of C41 in Solvent/Ion .. ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 3 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.52 Deg. O2 -O40 -O1 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 41.43 Deg. O3 -O41 -O2 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C O
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:C84 H80 Hg3 N22 O10 Atom count from the _atom_site data: C84 H64 Hg3 N22 O10 ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.595 Tmax scaled 0.151 Tmin scaled 0.086 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 4 From the CIF: _chemical_formula_sum C84 H80 Hg3 N22 O10 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 336.00 336.00 0.00 H 320.00 256.00 64.00 Hg 12.00 12.00 0.00 N 88.00 88.00 0.00 O 40.00 40.00 0.00
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2003; data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Tetrakis[µ-1,3-bis(4-methyl-2-pyridylimino)isoindolinato]trimercury(II) dinitrate methanol tetrasolvate top
Crystal data top
[Hg3(C20H16N5)4](NO3)2·4CH4OF(000) = 4168
Mr = 2143.34Dx = 1.754 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 999 reflections
a = 26.285 (5) Åθ = 3.2–26.4°
b = 19.755 (4) ŵ = 5.74 mm1
c = 19.376 (4) ÅT = 165 K
β = 126.24 (3)°Prism, yellow
V = 8115 (3) Å30.55 × 0.50 × 0.33 mm
Z = 4
Data collection top
Bruker SMART 1000
diffractometer
8318 independent reflections
Radiation source: fine-focus sealed tube6461 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.052
ω scansθmax = 26.4°, θmin = 3.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2000)
h = 3232
Tmin = 0.145, Tmax = 0.253k = 2424
33142 measured reflectionsl = 2424
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.066H-atom parameters constrained
S = 0.97 w = 1/[σ2(Fo2) + (0.0264P)2]
where P = (Fo2 + 2Fc2)/3
8318 reflections(Δ/σ)max = 0.006
542 parametersΔρmax = 1.09 e Å3
0 restraintsΔρmin = 1.75 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
Hg10.00000.177441 (12)0.25000.02208 (7)
Hg20.00000.055905 (12)0.25000.02167 (7)
Hg30.00000.275941 (12)0.25000.01788 (7)
N10.0759 (2)0.2662 (2)0.2992 (3)0.0374 (11)
N1A0.01204 (17)0.36481 (19)0.1579 (2)0.0269 (9)
N20.12162 (18)0.22458 (19)0.2312 (2)0.0244 (9)
N2A0.11536 (17)0.33158 (18)0.0384 (2)0.0218 (9)
N30.03385 (17)0.14694 (18)0.1794 (2)0.0193 (8)
N3A0.09376 (16)0.25344 (17)0.1508 (2)0.0171 (8)
N40.02641 (16)0.04366 (17)0.1163 (2)0.0199 (8)
N4A0.10706 (17)0.15451 (17)0.2112 (2)0.0192 (9)
N50.08361 (16)0.01277 (17)0.1652 (2)0.0174 (8)
N5A0.00916 (17)0.12594 (16)0.3331 (2)0.0191 (9)
C10.0753 (3)0.3157 (3)0.3460 (5)0.062 (2)
H10.05170.30920.36700.075*
C1A0.0343 (2)0.4111 (3)0.1914 (3)0.0385 (14)
H1A0.07310.40080.24230.046*
C20.1079 (3)0.3759 (3)0.3647 (4)0.0555 (18)
H20.10660.40850.39810.067*
C2A0.0273 (3)0.4727 (3)0.1544 (3)0.0384 (14)
H2A0.06050.50340.18020.046*
C30.1423 (2)0.3869 (2)0.3332 (4)0.0371 (14)
C3A0.0293 (2)0.4886 (2)0.0787 (3)0.0318 (12)
C40.1426 (2)0.3364 (2)0.2855 (3)0.0326 (13)
H40.16500.34260.26270.039*
C4A0.0766 (2)0.4409 (2)0.0428 (3)0.0287 (12)
H4A0.11520.45030.00890.034*
C50.1102 (2)0.2755 (2)0.2698 (3)0.0253 (11)
C5A0.0675 (2)0.3790 (2)0.0825 (3)0.0223 (11)
C60.1792 (3)0.4515 (3)0.3535 (4)0.0574 (18)
H6A0.15870.48750.36180.086*
H6B0.22110.44550.40480.086*
H6C0.18120.46280.30690.086*
C6A0.0369 (3)0.5563 (2)0.0367 (4)0.0501 (16)
H6A10.03230.55030.00850.075*
H6A20.00520.58710.07850.075*
H6A30.07790.57450.01360.075*
C70.0902 (2)0.1699 (2)0.1970 (3)0.0217 (11)
C7A0.1249 (2)0.2784 (2)0.0677 (3)0.0189 (10)
C80.1132 (2)0.1178 (2)0.1663 (3)0.0205 (10)
C8A0.1769 (2)0.2313 (2)0.0105 (3)0.0213 (10)
C90.1673 (2)0.1151 (2)0.1710 (3)0.0284 (12)
H90.19670.15010.19530.034*
C9A0.2218 (2)0.2328 (3)0.0771 (3)0.0290 (11)
H9A0.22240.26710.11040.035*
C100.1762 (2)0.0582 (3)0.1378 (3)0.0329 (13)
H100.21250.05470.14010.039*
C10A0.2663 (2)0.1807 (2)0.1138 (3)0.0328 (13)
H10A0.29660.17980.17280.039*
C110.1321 (2)0.0061 (3)0.1012 (3)0.0322 (12)
H110.13910.03120.07860.039*
C11A0.2662 (2)0.1311 (2)0.0643 (3)0.0340 (13)
H11A0.29680.09750.09050.041*
C120.0781 (2)0.0086 (2)0.0976 (3)0.0262 (11)
H120.04880.02640.07390.031*
C12A0.2217 (2)0.1297 (2)0.0234 (3)0.0264 (11)
H12A0.22190.09610.05690.032*
C130.0697 (2)0.0659 (2)0.1310 (3)0.0184 (10)
C13A0.1766 (2)0.1809 (2)0.0594 (3)0.0225 (11)
C140.0193 (2)0.0837 (2)0.1395 (3)0.0183 (10)
C14A0.1229 (2)0.1940 (2)0.1489 (3)0.0182 (10)
C150.13338 (19)0.0180 (2)0.1677 (3)0.0184 (10)
H150.13880.01460.19750.022*
C15A0.0377 (2)0.1337 (2)0.4162 (3)0.0247 (11)
H15A0.07170.10400.44170.030*
C160.1766 (2)0.0695 (2)0.1279 (3)0.0226 (11)
H160.21080.07140.13040.027*
C16A0.0377 (2)0.1836 (2)0.4656 (3)0.0255 (11)
H16A0.07140.18760.52310.031*
C170.1686 (2)0.1185 (2)0.0841 (3)0.0245 (11)
C17A0.0128 (2)0.2280 (2)0.4289 (3)0.0259 (11)
C180.1179 (2)0.1124 (2)0.0804 (3)0.0213 (11)
H180.11190.14410.05030.026*
C18A0.0615 (2)0.2197 (2)0.3426 (3)0.0233 (11)
H18A0.09620.24850.31590.028*
C190.0755 (2)0.0587 (2)0.1221 (3)0.0184 (10)
C19A0.0583 (2)0.1686 (2)0.2962 (3)0.0183 (10)
C200.2138 (2)0.1764 (2)0.0414 (3)0.0348 (13)
H20A0.21980.19700.08100.052*
H20B0.19700.20930.02340.052*
H20C0.25350.16010.00740.052*
C20A0.0140 (3)0.2827 (3)0.4815 (3)0.0409 (15)
H20D0.02920.26440.51210.061*
H20E0.04140.31850.44470.061*
H20F0.02790.30010.52150.061*
N60.3285 (2)0.0977 (3)0.3344 (3)0.0530 (14)
O10.3477 (2)0.1471 (3)0.3191 (3)0.0901 (18)
O20.3121 (2)0.1032 (3)0.3827 (3)0.0888 (17)
O30.3275 (2)0.0426 (3)0.3054 (4)0.105 (2)
C400.3059 (4)0.2905 (4)0.3660 (5)0.085 (3)
O400.3407 (2)0.2470 (3)0.4391 (3)0.0823 (15)
C410.2550 (4)0.0936 (3)0.3046 (5)0.085 (3)
O410.2585 (3)0.0400 (3)0.3531 (4)0.0954 (18)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.02581 (15)0.01864 (13)0.03105 (17)0.0000.02190 (14)0.000
Hg20.01963 (14)0.01255 (12)0.02745 (15)0.0000.01095 (12)0.000
Hg30.01165 (13)0.01850 (12)0.01461 (14)0.0000.00288 (11)0.000
N10.043 (3)0.024 (2)0.061 (3)0.013 (2)0.039 (3)0.015 (2)
N1A0.017 (2)0.030 (2)0.021 (2)0.0076 (18)0.0040 (19)0.0025 (19)
N20.027 (2)0.022 (2)0.030 (2)0.0029 (18)0.020 (2)0.0019 (19)
N2A0.016 (2)0.027 (2)0.018 (2)0.0019 (16)0.0074 (18)0.0026 (17)
N30.025 (2)0.0192 (19)0.020 (2)0.0007 (17)0.0161 (19)0.0031 (17)
N3A0.014 (2)0.0181 (19)0.014 (2)0.0005 (15)0.0053 (17)0.0005 (15)
N40.019 (2)0.0185 (19)0.023 (2)0.0027 (17)0.0129 (18)0.0002 (17)
N4A0.014 (2)0.0159 (19)0.022 (2)0.0003 (16)0.0076 (19)0.0013 (17)
N50.016 (2)0.0163 (18)0.018 (2)0.0029 (16)0.0090 (18)0.0038 (16)
N5A0.019 (2)0.0145 (19)0.024 (2)0.0002 (16)0.013 (2)0.0012 (17)
C10.070 (5)0.046 (4)0.111 (6)0.031 (3)0.076 (5)0.042 (4)
C1A0.026 (3)0.040 (3)0.030 (3)0.007 (3)0.006 (3)0.008 (3)
C20.066 (5)0.034 (3)0.087 (5)0.018 (3)0.056 (4)0.029 (3)
C2A0.042 (3)0.032 (3)0.037 (3)0.015 (3)0.020 (3)0.000 (3)
C30.031 (3)0.019 (3)0.047 (4)0.007 (2)0.015 (3)0.000 (2)
C3A0.044 (3)0.026 (3)0.035 (3)0.004 (2)0.029 (3)0.002 (2)
C40.033 (3)0.026 (3)0.037 (3)0.007 (2)0.020 (3)0.004 (2)
C4A0.029 (3)0.030 (3)0.024 (3)0.006 (2)0.014 (2)0.010 (2)
C50.019 (3)0.022 (2)0.033 (3)0.001 (2)0.015 (2)0.006 (2)
C5A0.023 (3)0.023 (2)0.022 (3)0.005 (2)0.014 (2)0.004 (2)
C60.055 (4)0.033 (3)0.064 (5)0.022 (3)0.025 (4)0.004 (3)
C6A0.071 (5)0.031 (3)0.058 (4)0.005 (3)0.043 (4)0.012 (3)
C70.019 (3)0.027 (3)0.020 (3)0.005 (2)0.012 (2)0.009 (2)
C7A0.012 (2)0.025 (2)0.015 (2)0.0034 (19)0.006 (2)0.003 (2)
C80.020 (3)0.027 (2)0.016 (3)0.004 (2)0.011 (2)0.007 (2)
C8A0.015 (2)0.026 (2)0.016 (2)0.003 (2)0.005 (2)0.005 (2)
C90.022 (3)0.038 (3)0.032 (3)0.004 (2)0.019 (3)0.010 (2)
C9A0.024 (3)0.034 (3)0.023 (3)0.007 (2)0.011 (2)0.002 (2)
C100.027 (3)0.047 (3)0.033 (3)0.012 (3)0.022 (3)0.005 (3)
C10A0.018 (3)0.040 (3)0.022 (3)0.006 (2)0.001 (2)0.013 (2)
C110.033 (3)0.040 (3)0.027 (3)0.012 (2)0.020 (3)0.001 (2)
C11A0.020 (3)0.027 (3)0.036 (3)0.001 (2)0.006 (3)0.015 (3)
C120.025 (3)0.033 (3)0.021 (3)0.006 (2)0.014 (2)0.000 (2)
C12A0.020 (3)0.021 (2)0.030 (3)0.000 (2)0.010 (2)0.009 (2)
C130.019 (2)0.025 (2)0.012 (2)0.0074 (19)0.009 (2)0.0056 (18)
C13A0.014 (2)0.021 (2)0.025 (3)0.0032 (19)0.007 (2)0.009 (2)
C140.020 (3)0.019 (2)0.017 (3)0.008 (2)0.011 (2)0.009 (2)
C14A0.012 (2)0.017 (2)0.021 (3)0.0005 (19)0.007 (2)0.006 (2)
C150.016 (2)0.018 (2)0.021 (3)0.0047 (19)0.011 (2)0.003 (2)
C15A0.021 (3)0.022 (2)0.026 (3)0.000 (2)0.012 (2)0.007 (2)
C160.015 (2)0.027 (3)0.027 (3)0.0016 (19)0.013 (2)0.005 (2)
C16A0.029 (3)0.029 (3)0.017 (3)0.000 (2)0.012 (2)0.004 (2)
C170.015 (3)0.025 (2)0.021 (3)0.005 (2)0.004 (2)0.004 (2)
C17A0.028 (3)0.029 (2)0.025 (3)0.002 (2)0.018 (2)0.001 (2)
C180.020 (3)0.019 (2)0.021 (3)0.0031 (19)0.010 (2)0.007 (2)
C18A0.020 (3)0.022 (2)0.032 (3)0.005 (2)0.017 (2)0.001 (2)
C190.015 (2)0.016 (2)0.018 (2)0.0029 (19)0.007 (2)0.0039 (19)
C19A0.017 (2)0.020 (2)0.018 (3)0.0014 (19)0.011 (2)0.0028 (19)
C200.033 (3)0.029 (3)0.039 (3)0.013 (2)0.019 (3)0.008 (2)
C20A0.049 (4)0.045 (4)0.031 (3)0.004 (3)0.025 (3)0.008 (3)
N60.025 (3)0.067 (4)0.041 (3)0.010 (3)0.005 (3)0.005 (3)
O10.074 (4)0.103 (4)0.067 (4)0.029 (3)0.027 (3)0.022 (3)
O20.058 (3)0.156 (5)0.070 (4)0.004 (3)0.048 (3)0.017 (4)
O30.062 (4)0.103 (5)0.128 (5)0.022 (3)0.044 (4)0.057 (4)
C400.086 (6)0.103 (7)0.072 (6)0.037 (5)0.049 (5)0.022 (5)
O400.077 (4)0.100 (4)0.067 (3)0.009 (3)0.041 (3)0.017 (3)
C410.118 (7)0.039 (4)0.070 (5)0.025 (4)0.041 (5)0.008 (4)
O410.096 (4)0.093 (4)0.123 (5)0.014 (3)0.079 (4)0.027 (4)
Geometric parameters (Å, º) top
Hg1—N3i2.114 (4)C7A—C8A1.472 (6)
Hg1—N32.114 (4)C8—C91.371 (6)
Hg1—N1i2.391 (4)C8—C131.379 (6)
Hg1—N12.391 (4)C8A—C13A1.371 (6)
Hg2—N5A2.241 (4)C8A—C9A1.381 (6)
Hg2—N5Ai2.241 (4)C9—C101.381 (6)
Hg2—N52.258 (4)C9—H90.9300
Hg2—N5i2.258 (4)C9A—C10A1.395 (6)
Hg3—N3A2.089 (3)C9A—H9A0.9300
Hg3—N3Ai2.089 (4)C10—C111.391 (7)
Hg3—N1Ai2.388 (4)C10—H100.9300
Hg3—N1A2.388 (4)C10A—C11A1.370 (7)
N1—C51.333 (6)C10A—H10A0.9300
N1—C11.340 (6)C11—C121.380 (6)
N1A—C1A1.344 (6)C11—H110.9300
N1A—C5A1.348 (6)C11A—C12A1.381 (7)
N2—C71.281 (5)C11A—H11A0.9300
N2—C51.388 (6)C12—C131.386 (6)
N2A—C7A1.287 (5)C12—H120.9300
N2A—C5A1.386 (6)C12A—C13A1.392 (6)
N3—C71.384 (5)C12A—H12A0.9300
N3—C141.398 (5)C13—C141.471 (6)
N3A—C14A1.389 (5)C13A—C14A1.475 (6)
N3A—C7A1.395 (5)C15—C161.373 (6)
N4—C141.277 (5)C15—H150.9300
N4—C191.392 (5)C15A—C16A1.373 (6)
N4A—C14A1.283 (5)C15A—H15A0.9300
N4A—C19A1.391 (6)C16—C171.383 (6)
N5—C191.333 (5)C16—H160.9300
N5—C151.341 (5)C16A—C17A1.386 (6)
N5A—C15A1.338 (6)C16A—H16A0.9300
N5A—C19A1.341 (5)C17—C181.384 (6)
C1—C21.383 (7)C17—C201.496 (6)
C1—H10.9300C17A—C18A1.390 (6)
C1A—C2A1.368 (7)C17A—C20A1.498 (6)
C1A—H1A0.9300C18—C191.398 (6)
C2—C31.375 (7)C18—H180.9300
C2—H20.9300C18A—C19A1.387 (6)
C2A—C3A1.372 (7)C18A—H18A0.9300
C2A—H2A0.9300C20—H20A0.9600
C3—C41.362 (7)C20—H20B0.9600
C3—C61.508 (6)C20—H20C0.9600
C3A—C4A1.376 (7)C20A—H20D0.9600
C3A—C6A1.518 (6)C20A—H20E0.9600
C4—C51.399 (6)C20A—H20F0.9600
C4—H40.9300N6—O11.211 (6)
C4A—C5A1.388 (6)N6—O31.218 (7)
C4A—H4A0.9300N6—O21.245 (6)
C6—H6A0.9600O1—O403.137 (7)
C6—H6B0.9600O2—O402.976 (8)
C6—H6C0.9600O2—O413.060 (8)
C6A—H6A10.9600O3—O412.967 (8)
C6A—H6A20.9600C40—O401.432 (8)
C6A—H6A30.9600C41—O411.384 (8)
C7—C81.485 (6)
N3i—Hg1—N3146.87 (19)C9A—C8A—C7A130.6 (5)
N3i—Hg1—N1i83.99 (14)C8—C9—C10117.0 (5)
N3—Hg1—N1i121.52 (14)C8—C9—H9121.5
N3i—Hg1—N1121.52 (14)C10—C9—H9121.5
N3—Hg1—N183.99 (14)C8A—C9A—C10A117.5 (5)
N1i—Hg1—N185.7 (2)C8A—C9A—H9A121.2
N5A—Hg2—N5Ai103.75 (17)C10A—C9A—H9A121.2
N5A—Hg2—N5114.95 (13)C9—C10—C11121.4 (5)
N5Ai—Hg2—N5108.66 (13)C9—C10—H10119.3
N5A—Hg2—N5i108.66 (13)C11—C10—H10119.3
N5Ai—Hg2—N5i114.95 (13)C11A—C10A—C9A121.0 (5)
N5—Hg2—N5i106.16 (17)C11A—C10A—H10A119.5
N3A—Hg3—N3Ai155.43 (18)C9A—C10A—H10A119.5
N3A—Hg3—N1Ai114.04 (13)C12—C11—C10121.4 (5)
N3Ai—Hg3—N1Ai84.58 (13)C12—C11—H11119.3
N3A—Hg3—N1A84.58 (13)C10—C11—H11119.3
N3Ai—Hg3—N1A114.04 (13)C10A—C11A—C12A121.7 (5)
N1Ai—Hg3—N1A85.35 (19)C10A—C11A—H11A119.1
C5—N1—C1118.0 (4)C12A—C11A—H11A119.1
C5—N1—Hg1123.2 (3)C11—C12—C13116.7 (4)
C1—N1—Hg1117.6 (3)C11—C12—H12121.6
C1A—N1A—C5A118.2 (4)C13—C12—H12121.6
C1A—N1A—Hg3117.2 (3)C11A—C12A—C13A117.0 (5)
C5A—N1A—Hg3122.9 (3)C11A—C12A—H12A121.5
C7—N2—C5127.7 (4)C13A—C12A—H12A121.5
C7A—N2A—C5A128.5 (4)C8—C13—C12121.6 (4)
C7—N3—C14109.5 (4)C8—C13—C14107.8 (4)
C7—N3—Hg1123.0 (3)C12—C13—C14130.5 (4)
C14—N3—Hg1122.0 (3)C8A—C13A—C12A121.8 (5)
C14A—N3A—C7A109.3 (4)C8A—C13A—C14A107.1 (4)
C14A—N3A—Hg3122.4 (3)C12A—C13A—C14A131.1 (5)
C7A—N3A—Hg3123.7 (3)N4—C14—N3129.9 (4)
C14—N4—C19124.3 (4)N4—C14—C13122.4 (4)
C14A—N4A—C19A123.5 (4)N3—C14—C13107.7 (4)
C19—N5—C15119.4 (4)N4A—C14A—N3A128.5 (4)
C19—N5—Hg2114.7 (3)N4A—C14A—C13A123.5 (4)
C15—N5—Hg2124.8 (3)N3A—C14A—C13A108.0 (4)
C15A—N5A—C19A118.7 (4)N5—C15—C16122.5 (4)
C15A—N5A—Hg2121.5 (3)N5—C15—H15118.8
C19A—N5A—Hg2118.9 (3)C16—C15—H15118.8
N1—C1—C2123.5 (5)N5A—C15A—C16A122.9 (4)
N1—C1—H1118.3N5A—C15A—H15A118.6
C2—C1—H1118.3C16A—C15A—H15A118.6
N1A—C1A—C2A123.2 (5)C15—C16—C17119.2 (4)
N1A—C1A—H1A118.4C15—C16—H16120.4
C2A—C1A—H1A118.4C17—C16—H16120.4
C3—C2—C1119.2 (5)C15A—C16A—C17A119.4 (5)
C3—C2—H2120.4C15A—C16A—H16A120.3
C1—C2—H2120.4C17A—C16A—H16A120.3
C1A—C2A—C3A119.3 (5)C16—C17—C18118.1 (4)
C1A—C2A—H2A120.4C16—C17—C20121.1 (4)
C3A—C2A—H2A120.4C18—C17—C20120.8 (4)
C4—C3—C2117.0 (5)C16A—C17A—C18A117.6 (4)
C4—C3—C6122.5 (5)C16A—C17A—C20A120.4 (4)
C2—C3—C6120.5 (5)C18A—C17A—C20A122.0 (4)
C2A—C3A—C4A118.0 (5)C17—C18—C19119.9 (4)
C2A—C3A—C6A119.3 (5)C17—C18—H18120.0
C4A—C3A—C6A122.7 (5)C19—C18—H18120.0
C3—C4—C5122.0 (5)C19A—C18A—C17A120.1 (4)
C3—C4—H4119.0C19A—C18A—H18A120.0
C5—C4—H4119.0C17A—C18A—H18A120.0
C3A—C4A—C5A120.9 (5)N5—C19—N4113.8 (4)
C3A—C4A—H4A119.5N5—C19—C18120.8 (4)
C5A—C4A—H4A119.5N4—C19—C18125.1 (4)
N1—C5—N2123.0 (4)N5A—C19A—C18A121.3 (4)
N1—C5—C4120.3 (5)N5A—C19A—N4A115.4 (4)
N2—C5—C4116.3 (4)C18A—C19A—N4A123.1 (4)
N1A—C5A—N2A122.2 (4)C17—C20—H20A109.5
N1A—C5A—C4A120.4 (4)C17—C20—H20B109.5
N2A—C5A—C4A117.2 (4)H20A—C20—H20B109.5
C3—C6—H6A109.5C17—C20—H20C109.5
C3—C6—H6B109.5H20A—C20—H20C109.5
H6A—C6—H6B109.5H20B—C20—H20C109.5
C3—C6—H6C109.5C17A—C20A—H20D109.5
H6A—C6—H6C109.5C17A—C20A—H20E109.5
H6B—C6—H6C109.5H20D—C20A—H20E109.5
C3A—C6A—H6A1109.5C17A—C20A—H20F109.5
C3A—C6A—H6A2109.5H20D—C20A—H20F109.5
H6A1—C6A—H6A2109.5H20E—C20A—H20F109.5
C3A—C6A—H6A3109.5O1—N6—O3120.3 (7)
H6A1—C6A—H6A3109.5O1—N6—O2119.5 (7)
H6A2—C6A—H6A3109.5O3—N6—O2120.1 (7)
N2—C7—N3132.3 (4)N6—O1—O4096.3 (5)
N2—C7—C8120.0 (4)N6—O2—O40103.6 (4)
N3—C7—C8107.7 (4)N6—O2—O4196.1 (4)
N2A—C7A—N3A131.5 (4)O40—O2—O41159.9 (2)
N2A—C7A—C8A121.3 (4)N6—O3—O41101.4 (5)
N3A—C7A—C8A107.2 (4)C40—O40—O2109.6 (4)
C9—C8—C13121.9 (4)C40—O40—O185.9 (4)
C9—C8—C7130.7 (4)O2—O40—O140.52 (13)
C13—C8—C7107.3 (4)C41—O41—O390.9 (4)
C13A—C8A—C9A121.0 (4)C41—O41—O2132.3 (5)
C13A—C8A—C7A108.4 (4)O3—O41—O241.43 (15)
Symmetry code: (i) x, y, z+1/2.
 

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