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The title complex, (C6H18N2)[V2Cl5(C6H16N2)2](C24H20B).C4H8O, was prepared by the reaction of [V2Cl3(THF)6](BPh4) with [FeCl2(tmeda)2] in the presence of one equivalent of tmeda (tmeda = N,N,N′,N′-tetra­methyl­ethyl­enedi­amine) in methanol. The crystal structure shows the tmeda to be coordinated to the vanadium core groups. The exchange of the di­amine from iron to vanadium sheds new light on the mechanism of self-assembly of triangulo trinuclear complexes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804015004/wn6256sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804015004/wn6256Isup2.hkl
Contains datablock I

CCDC reference: 245158

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.046
  • wR factor = 0.118
  • Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............ 24.98 Deg.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C1 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C1A PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... N1 PLAT301_ALERT_3_C Main Residue Disorder ......................... 8.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C46 H78 B1 Cl5 N6 O1 V2 Atom count from _chemical_formula_moiety:C46 H78 B1 Cl5 N6 V2
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 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 2 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: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); 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 publication routines (Farrugia, 1999).

(I) top
Crystal data top
(C6H18N2)[V2Cl5(C6H16N2)2](C24H20B)·C4H8OZ = 2
Mr = 1021.08F(000) = 1080
Triclinic, P1Dx = 1.287 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.3902 (17) ÅCell parameters from 25 reflections
b = 14.9426 (13) Åθ = 7.3–10°
c = 19.455 (4) ŵ = 0.65 mm1
α = 102.125 (14)°T = 173 K
β = 98.065 (17)°Prism, green
γ = 92.267 (11)°0.3 × 0.3 × 0.1 mm
V = 2635.8 (8) Å3
Data collection top
Enraf-Nonius CAD-4
diffractometer
6586 reflections with I > 2σ(I)
Radiation source: Enraf Nonius FR590Rint = 0
Graphite monochromatorθmax = 25.0°, θmin = 2.2°
non–profiled ω/2θ scansh = 011
Absorption correction: ψ scan
(North et al., 1968)
k = 1717
Tmin = 0.88, Tmax = 0.94l = 2322
9241 measured reflections2 standard reflections every 60 min
9241 independent reflections intensity decay: 4%
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)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.118H atoms treated by a mixture of independent and constrained refinement
S = 0.98 w = 1/[σ2(Fo2) + (0.058P)2 + 1.5496P]
where P = (Fo2 + 2Fc2)/3
9241 reflections(Δ/σ)max = 0.001
586 parametersΔρmax = 0.37 e Å3
0 restraintsΔρmin = 0.48 e Å3
Special details top

Experimental. Number of psi-scan sets used was 1 Theta correction was applied. Averaged transmission function was used. No Fourier smoothing was applied.

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)
V10.11493 (6)0.71094 (4)0.21680 (3)0.02443 (14)
V20.30908 (6)0.81288 (4)0.35489 (3)0.02486 (14)
Cl10.35737 (9)0.79419 (6)0.22963 (4)0.0297 (2)
Cl20.05382 (9)0.83816 (6)0.31252 (5)0.0328 (2)
Cl30.00784 (9)0.79098 (6)0.12430 (4)0.0309 (2)
Cl40.37687 (9)0.97999 (5)0.38278 (4)0.0300 (2)
Cl50.23155 (10)0.64638 (6)0.31682 (5)0.0350 (2)
O10.2350 (3)0.33060 (18)0.44624 (16)0.0505 (7)
N10.1646 (3)0.59156 (19)0.13345 (15)0.0347 (7)
N20.0899 (3)0.6227 (2)0.20585 (17)0.0398 (8)
N30.5346 (3)0.78822 (19)0.39911 (15)0.0301 (7)
N40.2728 (3)0.8148 (2)0.46781 (15)0.0352 (7)
N50.2297 (3)0.9420 (2)0.11912 (14)0.0271 (6)
H50.181 (4)0.891 (3)0.128 (2)0.047 (12)*
N60.1594 (3)1.0724 (2)0.29794 (15)0.0295 (7)
H60.211 (4)1.032 (3)0.320 (2)0.041 (11)*
C30.1824 (6)0.6148 (3)0.0658 (2)0.0691 (16)
H3A0.0980.64530.04890.104*
H3B0.19190.55870.03070.104*
H3C0.26920.65620.07240.104*
C40.2930 (5)0.5463 (3)0.1560 (2)0.0579 (13)
H4A0.28460.52920.20130.087*
H4B0.37880.58830.16190.087*
H4C0.30150.4910.11980.087*
C70.5387 (4)0.8148 (3)0.47737 (19)0.0443 (10)
H7A0.54650.88250.49270.053*
H7B0.62480.79130.50140.053*
C80.4054 (5)0.7768 (3)0.4990 (2)0.0444 (10)
H8A0.39710.70910.4830.053*
H8B0.41390.79190.55150.053*
C90.6500 (4)0.8448 (3)0.3800 (2)0.0453 (10)
H9A0.63090.90980.39260.068*
H9B0.65210.82690.32870.068*
H9C0.74330.83520.4060.068*
C100.5715 (4)0.6923 (2)0.3784 (2)0.0409 (9)
H10A0.49820.65150.38980.061*
H10B0.66580.68490.40450.061*
H10C0.57490.67670.32720.061*
C110.2570 (5)0.9069 (3)0.5102 (2)0.0455 (10)
H11A0.33930.94830.50840.068*
H11B0.25370.90330.55970.068*
H11C0.16760.93040.49090.068*
C120.1464 (5)0.7567 (3)0.4728 (2)0.0504 (11)
H12A0.15150.69460.44470.076*
H12B0.05830.78250.45450.076*
H12C0.14490.75420.52270.076*
C130.2643 (4)1.0066 (2)0.18977 (18)0.0294 (8)
H13A0.31421.06380.18440.035*
H13B0.32980.97850.22240.035*
C140.1276 (4)1.0288 (2)0.22093 (18)0.0317 (8)
H14A0.07421.07080.19530.038*
H14B0.06530.97170.21420.038*
C150.1334 (4)0.9805 (3)0.0672 (2)0.0415 (10)
H15A0.04670.99980.08740.062*
H15B0.10590.93370.02330.062*
H15C0.1841.03360.05680.062*
C160.3629 (4)0.9115 (2)0.0910 (2)0.0353 (9)
H16A0.42390.88630.12650.053*
H16B0.41560.96390.08080.053*
H16C0.33720.86410.04720.053*
C170.2514 (5)1.1590 (3)0.3126 (2)0.0461 (10)
H17A0.26941.18470.36390.069*
H17B0.20251.20290.28820.069*
H17C0.34341.14670.29530.069*
C180.0230 (4)1.0856 (3)0.3282 (2)0.0475 (11)
H18A0.04531.11390.3790.071*
H18B0.03041.0260.32170.071*
H18C0.03571.12560.30370.071*
C190.7139 (3)0.1411 (2)0.19446 (17)0.0248 (7)
C200.6471 (4)0.1176 (2)0.24901 (19)0.0311 (8)
H200.60530.16440.27930.037*
C210.6393 (4)0.0292 (3)0.2608 (2)0.0381 (9)
H210.59460.01690.29910.046*
C220.6962 (4)0.0406 (3)0.2174 (2)0.0403 (10)
H220.69120.10120.22520.048*
C230.7607 (4)0.0209 (2)0.1623 (2)0.0353 (9)
H230.80.06850.13160.042*
C240.7686 (4)0.0674 (2)0.15160 (19)0.0301 (8)
H240.81350.07870.11310.036*
C250.6022 (3)0.2419 (2)0.10517 (17)0.0249 (7)
C260.5971 (4)0.3143 (2)0.06915 (19)0.0348 (8)
H260.66650.3650.08590.042*
C270.4959 (4)0.3150 (3)0.0105 (2)0.0414 (10)
H270.49560.36620.01130.05*
C280.3949 (4)0.2417 (3)0.01659 (19)0.0386 (9)
H280.32560.24180.05720.046*
C290.3970 (4)0.1689 (3)0.01635 (19)0.0361 (9)
H290.32890.11770.00170.043*
C300.4980 (3)0.1700 (2)0.07581 (18)0.0282 (8)
H300.49610.11890.09770.034*
C310.6800 (3)0.3217 (2)0.24366 (17)0.0238 (7)
C320.5795 (3)0.3869 (2)0.23794 (18)0.0270 (7)
H320.5260.38550.19250.032*
C330.5536 (4)0.4533 (2)0.29470 (19)0.0302 (8)
H330.48360.4960.28780.036*
C340.6290 (4)0.4577 (2)0.36141 (19)0.0322 (8)
H340.61380.50470.40040.039*
C350.7264 (4)0.3937 (2)0.37101 (18)0.0327 (8)
H350.77720.39490.41710.039*
C360.7501 (4)0.3277 (2)0.31380 (18)0.0297 (8)
H360.81740.28380.32180.036*
C370.8838 (3)0.2673 (2)0.16115 (17)0.0234 (7)
C380.9225 (4)0.2424 (2)0.09245 (18)0.0311 (8)
H380.84860.21770.05370.037*
C391.0624 (4)0.2520 (3)0.0785 (2)0.0363 (9)
H391.08230.23270.03130.044*
C401.1727 (4)0.2892 (2)0.13258 (19)0.0320 (8)
H401.26910.29490.12360.038*
C411.1396 (4)0.3180 (2)0.20019 (19)0.0328 (8)
H411.21350.34580.23810.039*
C420.9997 (4)0.3067 (2)0.21343 (18)0.0294 (8)
H420.98150.32680.26080.035*
C430.3427 (4)0.3841 (3)0.4264 (2)0.0438 (10)
H43A0.36350.35460.37860.053*
H43B0.43260.38980.46080.053*
C440.2889 (4)0.4773 (3)0.4255 (2)0.0466 (10)
H44A0.33150.52280.4690.056*
H44B0.31160.4990.38330.056*
C450.1290 (4)0.4616 (3)0.4224 (2)0.0489 (11)
H45A0.08920.51540.45030.059*
H45B0.0790.44890.37270.059*
C460.1143 (5)0.3802 (3)0.4543 (3)0.0622 (13)
H46A0.10650.40010.50540.075*
H46B0.02620.34150.43010.075*
B10.7193 (4)0.2441 (3)0.1769 (2)0.0244 (8)
C10.0384 (5)0.5250 (3)0.1225 (3)0.0677 (15)0.564 (13)
H1A0.02810.48790.07330.081*0.564 (13)
H1B0.05960.48260.1550.081*0.564 (13)
C20.0984 (8)0.5616 (5)0.1334 (5)0.046 (3)0.564 (13)
H2A0.17220.51030.12790.056*0.564 (13)
H2B0.12840.59690.09670.056*0.564 (13)
C50.2253 (12)0.6806 (8)0.1994 (6)0.045 (3)0.564 (13)
H5A0.21980.71510.16210.068*0.564 (13)
H5B0.22720.72340.24490.068*0.564 (13)
H5C0.31310.63930.18720.068*0.564 (13)
C60.107 (2)0.5734 (11)0.2587 (10)0.060 (4)0.564 (13)
H6A0.10120.61630.30480.09*0.564 (13)
H6B0.0310.53070.26110.09*0.564 (13)
H6C0.20150.53890.2470.09*0.564 (13)
C1A0.0384 (5)0.5250 (3)0.1225 (3)0.0677 (15)0.436 (13)
H1A10.02440.53130.07870.081*0.436 (13)
H1A20.07410.46280.11280.081*0.436 (13)
C2A0.0458 (12)0.5278 (7)0.1735 (7)0.052 (4)0.436 (13)
H2A10.00590.50220.21220.062*0.436 (13)
H2A20.13430.48740.15310.062*0.436 (13)
C5A0.2149 (19)0.6430 (12)0.1695 (11)0.064 (5)0.436 (13)
H5A10.23940.70440.19170.096*0.436 (13)
H5A20.29270.59780.17050.096*0.436 (13)
H5A30.20250.64140.12010.096*0.436 (13)
C6A0.120 (3)0.6104 (14)0.2804 (12)0.058 (5)0.436 (13)
H6A10.03280.59260.30650.088*0.436 (13)
H6A20.19810.56250.27420.088*0.436 (13)
H6A30.14870.66830.30710.088*0.436 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
V10.0273 (3)0.0231 (3)0.0213 (3)0.0006 (2)0.0017 (2)0.0053 (2)
V20.0294 (3)0.0236 (3)0.0201 (3)0.0005 (2)0.0014 (2)0.0053 (2)
Cl10.0301 (4)0.0329 (5)0.0243 (4)0.0024 (3)0.0013 (3)0.0055 (3)
Cl20.0300 (5)0.0365 (5)0.0289 (5)0.0032 (4)0.0015 (4)0.0021 (4)
Cl30.0315 (5)0.0308 (4)0.0287 (5)0.0010 (4)0.0052 (4)0.0097 (4)
Cl40.0328 (5)0.0256 (4)0.0283 (4)0.0010 (3)0.0057 (4)0.0058 (3)
Cl50.0468 (5)0.0267 (4)0.0287 (5)0.0036 (4)0.0077 (4)0.0098 (4)
O10.0501 (18)0.0407 (16)0.071 (2)0.0095 (13)0.0236 (16)0.0247 (15)
N10.0425 (18)0.0290 (16)0.0303 (17)0.0054 (13)0.0006 (14)0.0053 (13)
N20.0336 (18)0.0395 (18)0.045 (2)0.0068 (14)0.0027 (15)0.0096 (15)
N30.0329 (16)0.0260 (15)0.0296 (16)0.0063 (12)0.0006 (13)0.0046 (13)
N40.0445 (19)0.0319 (17)0.0282 (16)0.0011 (14)0.0042 (14)0.0059 (13)
N50.0276 (16)0.0301 (16)0.0235 (15)0.0006 (13)0.0015 (12)0.0078 (12)
N60.0317 (17)0.0288 (16)0.0242 (15)0.0088 (13)0.0034 (13)0.0014 (13)
C30.129 (5)0.051 (3)0.035 (2)0.030 (3)0.032 (3)0.008 (2)
C40.057 (3)0.053 (3)0.053 (3)0.021 (2)0.004 (2)0.006 (2)
C70.051 (3)0.047 (2)0.028 (2)0.015 (2)0.0091 (18)0.0015 (18)
C80.061 (3)0.048 (2)0.028 (2)0.011 (2)0.0023 (19)0.0180 (18)
C90.035 (2)0.045 (2)0.055 (3)0.0026 (18)0.0046 (19)0.014 (2)
C100.042 (2)0.031 (2)0.045 (2)0.0098 (17)0.0035 (18)0.0038 (17)
C110.064 (3)0.042 (2)0.031 (2)0.000 (2)0.014 (2)0.0050 (18)
C120.060 (3)0.053 (3)0.039 (2)0.013 (2)0.014 (2)0.012 (2)
C130.0274 (18)0.0301 (18)0.0278 (19)0.0008 (15)0.0012 (15)0.0039 (15)
C140.032 (2)0.0336 (19)0.0249 (19)0.0036 (15)0.0053 (15)0.0017 (15)
C150.046 (2)0.052 (2)0.029 (2)0.0106 (19)0.0007 (18)0.0161 (18)
C160.034 (2)0.036 (2)0.036 (2)0.0009 (16)0.0106 (17)0.0053 (17)
C170.055 (3)0.033 (2)0.041 (2)0.0016 (19)0.009 (2)0.0008 (18)
C180.040 (2)0.063 (3)0.035 (2)0.019 (2)0.0029 (18)0.001 (2)
C190.0173 (16)0.0297 (18)0.0248 (18)0.0015 (13)0.0037 (14)0.0052 (14)
C200.0226 (18)0.036 (2)0.034 (2)0.0009 (15)0.0020 (15)0.0087 (16)
C210.031 (2)0.045 (2)0.041 (2)0.0046 (17)0.0013 (17)0.0215 (19)
C220.038 (2)0.030 (2)0.051 (3)0.0042 (17)0.0093 (19)0.0163 (18)
C230.029 (2)0.0284 (19)0.043 (2)0.0030 (15)0.0073 (17)0.0026 (17)
C240.0258 (18)0.0311 (19)0.0310 (19)0.0007 (15)0.0010 (15)0.0055 (15)
C250.0222 (17)0.0288 (18)0.0234 (18)0.0043 (14)0.0056 (14)0.0030 (14)
C260.033 (2)0.034 (2)0.035 (2)0.0011 (16)0.0002 (17)0.0085 (16)
C270.043 (2)0.048 (2)0.038 (2)0.0135 (19)0.0019 (18)0.0200 (19)
C280.0265 (19)0.063 (3)0.0232 (19)0.0047 (18)0.0046 (15)0.0085 (18)
C290.0241 (19)0.051 (2)0.029 (2)0.0013 (16)0.0002 (15)0.0043 (18)
C300.0246 (18)0.0327 (19)0.0268 (18)0.0010 (14)0.0030 (15)0.0060 (15)
C310.0196 (16)0.0248 (17)0.0278 (18)0.0010 (13)0.0066 (14)0.0056 (14)
C320.0224 (17)0.0312 (18)0.0266 (18)0.0022 (14)0.0004 (14)0.0064 (15)
C330.0262 (18)0.0294 (19)0.036 (2)0.0098 (15)0.0058 (16)0.0082 (16)
C340.032 (2)0.034 (2)0.030 (2)0.0069 (16)0.0088 (16)0.0023 (16)
C350.032 (2)0.042 (2)0.0229 (18)0.0044 (16)0.0034 (15)0.0046 (16)
C360.0253 (18)0.036 (2)0.0280 (19)0.0068 (15)0.0033 (15)0.0080 (16)
C370.0275 (18)0.0206 (16)0.0227 (17)0.0051 (13)0.0016 (14)0.0065 (13)
C380.0285 (19)0.037 (2)0.0242 (18)0.0013 (15)0.0006 (15)0.0013 (15)
C390.036 (2)0.045 (2)0.028 (2)0.0034 (17)0.0118 (17)0.0038 (17)
C400.0241 (18)0.036 (2)0.039 (2)0.0021 (15)0.0075 (16)0.0132 (17)
C410.0275 (19)0.035 (2)0.034 (2)0.0046 (15)0.0027 (16)0.0092 (16)
C420.0311 (19)0.0318 (19)0.0243 (18)0.0024 (15)0.0002 (15)0.0067 (15)
C430.035 (2)0.040 (2)0.059 (3)0.0059 (17)0.008 (2)0.016 (2)
C440.045 (2)0.044 (2)0.057 (3)0.0081 (19)0.012 (2)0.022 (2)
C450.041 (2)0.045 (2)0.063 (3)0.0076 (19)0.008 (2)0.015 (2)
C460.040 (3)0.062 (3)0.099 (4)0.009 (2)0.027 (3)0.037 (3)
B10.0230 (19)0.026 (2)0.024 (2)0.0040 (15)0.0018 (16)0.0058 (16)
C10.059 (3)0.040 (3)0.085 (4)0.008 (2)0.005 (3)0.023 (2)
C20.044 (5)0.036 (4)0.047 (5)0.014 (3)0.011 (4)0.004 (4)
C50.022 (4)0.054 (7)0.060 (7)0.009 (5)0.001 (5)0.019 (5)
C60.054 (7)0.064 (10)0.063 (11)0.019 (7)0.001 (7)0.028 (7)
C1A0.059 (3)0.040 (3)0.085 (4)0.008 (2)0.005 (3)0.023 (2)
C2A0.047 (6)0.032 (5)0.068 (8)0.013 (5)0.007 (6)0.006 (5)
C5A0.046 (7)0.061 (11)0.090 (14)0.003 (8)0.015 (9)0.026 (9)
C6A0.053 (9)0.072 (14)0.056 (13)0.029 (11)0.008 (8)0.034 (10)
Geometric parameters (Å, º) top
V1—N22.247 (3)C3—H3C0.980
V1—N12.257 (3)C4—H4A0.980
V1—Cl32.4843 (11)C4—H4B0.980
V1—Cl52.4882 (11)C4—H4C0.981
V1—Cl12.5056 (11)C5—H5A0.980
V1—Cl22.5121 (11)C5—H5B0.980
V1—V23.0901 (10)C5—H5C0.980
V2—N32.246 (3)C6—H6A0.980
V2—N42.264 (3)C6—H6B0.979
V2—Cl42.4785 (10)C6—H6C0.981
V2—Cl52.4899 (10)C7—H7A0.989
V2—Cl22.4932 (11)C7—H7B0.990
V2—Cl12.5014 (11)C8—H8A0.990
O1—C461.387 (5)C8—H8B0.990
O1—C431.410 (4)C9—H9A0.981
N1—C31.459 (5)C9—H9B0.981
N1—C41.464 (5)C9—H9C0.980
N1—C11.479 (5)C9—H9B0.981
N2—C61.41 (2)C10—H10A0.980
N2—C21.500 (8)C10—H10B0.979
N2—C51.570 (12)C10—H10C0.980
N3—C101.474 (4)C11—H11A0.980
N3—C91.484 (5)C11—H11B0.980
N3—C71.485 (5)C11—H11C0.979
N4—C121.470 (5)C12—H12A0.980
N4—C111.473 (5)C12—H12B0.980
N4—C81.493 (5)C12—H12C0.981
N5—C151.483 (4)C13—H13A0.990
N5—C161.484 (4)C13—H13B0.990
N5—C131.490 (4)C14—H14A0.990
N6—C171.480 (5)C14—H14B0.990
N6—C141.486 (4)C15—H15A0.980
N6—C181.486 (5)C15—H15B0.979
C7—C81.502 (6)C15—H15C0.980
C13—C141.515 (5)C16—H16A0.981
C19—C241.397 (5)C16—H16B0.980
C19—C201.403 (5)C16—H16C0.980
C19—B11.646 (5)C17—H17A0.979
C20—C211.390 (5)C17—H17B0.980
C21—C221.373 (5)C17—H17C0.981
C22—C231.379 (5)C18—H18A0.979
C23—C241.380 (5)C18—H18B0.980
C25—C301.393 (4)C18—H18C0.980
C25—C261.405 (5)C43—H43A0.991
C25—B11.644 (5)C43—H43B0.990
C26—C271.381 (5)C44—H44A0.990
C27—C281.382 (5)C44—H44B0.990
C28—C291.373 (5)C45—H45A0.989
C29—C301.387 (5)C45—H45B0.990
C31—C321.394 (4)C46—H46A0.990
C31—C361.412 (5)C46—H46B0.989
C31—B11.644 (5)C20—H200.951
C32—C331.377 (5)C21—H210.951
C33—C341.376 (5)C22—H220.950
C34—C351.373 (5)C23—H230.950
C35—C361.373 (5)C24—H240.950
C37—C421.398 (4)C26—H260.950
C37—C381.413 (5)C27—H270.949
C37—B11.654 (5)C28—H280.951
C38—C391.386 (5)C29—H290.950
C39—C401.375 (5)C30—H300.950
C40—C411.378 (5)C32—H320.949
C41—C421.384 (5)C33—H330.950
C43—C441.503 (5)C34—H340.951
C44—C451.501 (5)C35—H350.951
C45—C461.486 (6)C36—H360.950
C1—C21.441 (9)C38—H380.950
C1—H1A0.990C39—H390.950
C1—H1B0.992C40—H400.950
C2—H2A0.991C41—H410.950
C2—H2B0.990C42—H420.949
C3—H3A0.981N5—H50.93 (4)
C3—H3B0.980N6—H60.92 (4)
N2—V1—N181.65 (12)O1—C43—C44108.2 (3)
N2—V1—Cl391.86 (9)C45—C44—C43103.3 (3)
N1—V1—Cl391.59 (8)C46—C45—C44103.7 (3)
N2—V1—Cl592.17 (9)O1—C46—C45108.5 (3)
N1—V1—Cl593.13 (8)C31—B1—C25109.9 (3)
Cl3—V1—Cl5174.20 (4)C31—B1—C19111.2 (3)
N2—V1—Cl1173.87 (9)C25—B1—C19108.1 (3)
N1—V1—Cl194.11 (9)C31—B1—C37110.4 (3)
Cl3—V1—Cl192.69 (4)C25—B1—C37109.6 (3)
Cl5—V1—Cl183.61 (4)C19—B1—C37107.6 (3)
N2—V1—Cl296.09 (9)C2—C1—N1117.2 (4)
N1—V1—Cl2177.12 (8)C1—C2—N2111.4 (6)
Cl3—V1—Cl290.27 (4)N1—C1A—H1A108.04
Cl5—V1—Cl285.15 (4)N1—C1A—H1B107.97
Cl1—V1—Cl288.00 (4)N2—C2—H2A109.37
N2—V1—V2128.10 (9)N2—C2—H2B109.44
N1—V1—V2128.68 (8)N2—C5—H5A109.44
Cl3—V1—V2122.57 (3)N2—C5—H5B109.39
Cl5—V1—V251.65 (3)N2—C5—H5C109.40
Cl1—V1—V251.83 (3)N2—C6—H6A109.46
Cl2—V1—V251.60 (3)N2—C6—H6B109.66
N3—V2—N482.04 (11)N2—C6—H6C109.37
N3—V2—Cl489.51 (8)N3—C7—H7A109.49
N4—V2—Cl492.50 (8)N3—C7—H7B109.43
N3—V2—Cl593.73 (8)N3—C9—H9A109.51
N4—V2—Cl591.45 (8)N3—C9—H9B109.53
Cl4—V2—Cl5175.20 (4)N3—C9—H9C109.48
N3—V2—Cl2176.48 (8)N3—C10—H10A109.43
N4—V2—Cl294.53 (9)N3—C10—H10B109.48
Cl4—V2—Cl291.45 (4)N3—C10—H10C109.51
Cl5—V2—Cl285.52 (4)N4—C11—H11A109.52
N3—V2—Cl194.82 (8)N4—C11—H11B109.44
N4—V2—Cl1174.04 (8)N4—C11—H11C109.56
Cl4—V2—Cl192.55 (4)N4—C12—H12A109.54
Cl5—V2—Cl183.66 (4)N4—C12—H12B109.54
Cl2—V2—Cl188.52 (4)N4—C12—H12C109.48
N3—V2—V1129.60 (8)N5—C15—H15A109.37
N4—V2—V1126.80 (8)N5—C15—H15B109.41
Cl4—V2—V1123.63 (3)N5—C15—H15C109.42
Cl5—V2—V151.60 (3)N5—C13—H13A109.55
Cl2—V2—V152.15 (3)N5—C13—H13B109.57
Cl1—V2—V151.95 (3)N5—C16—H16A109.45
V2—Cl1—V176.22 (3)N5—C16—H16B109.47
V2—Cl2—V176.25 (3)N5—C16—H16C109.50
V1—Cl5—V276.74 (3)N6—C14—H14A109.27
C46—O1—C43109.6 (3)N6—C14—H14B109.39
C3—N1—C4107.2 (4)N6—C17—H17A109.51
C3—N1—C1109.3 (4)N6—C17—H17B109.48
C4—N1—C1107.8 (3)N6—C17—H17C109.45
C3—N1—V1114.1 (2)N6—C18—H18A109.42
C4—N1—V1113.8 (2)N6—C18—H18B109.45
C1—N1—V1104.3 (2)N6—C18—H18C109.39
C6—N2—C2112.7 (7)C7—C8—H8A109.28
C6—N2—C5106.2 (10)C7—C8—H8B109.29
C2—N2—C5104.2 (5)C15—N5—H5109 (2)
C6—N2—V1118.8 (8)H13A—C13—H13B108.18
C2—N2—V1103.2 (3)H6—N6—C14107 (2)
C5—N2—V1111.0 (4)H6—N6—C17107 (3)
C10—N3—C9105.9 (3)H6—N6—C18108 (2)
C10—N3—C7110.1 (3)O1—C43—H43A110.03
C9—N3—C7107.9 (3)O1—C43—H43B110.07
C10—N3—V2114.0 (2)O1—C46—H46A110.00
C9—N3—V2115.0 (2)O1—C46—H46B109.98
C7—N3—V2103.9 (2)C19—C20—H20118.46
C12—N4—C11106.6 (3)C19—C24—H24118.31
C12—N4—C8108.7 (3)C20—C21—H21119.93
C11—N4—C8109.8 (3)C21—C22—H22120.61
C12—N4—V2114.0 (2)C21—C20—H20118.50
C11—N4—V2114.2 (2)C22—C21—H21119.84
C8—N4—V2103.4 (2)C23—C22—H22119.73
C15—N5—C16111.6 (3)C23—C24—H24118.36
C15—N5—C13112.3 (3)C24—C23—H23119.86
C16—N5—C13111.2 (3)C25—C26—H26118.50
C17—N6—C14112.7 (3)C25—C30—H30118.23
C17—N6—C18111.8 (3)C26—C27—H27119.76
C14—N6—C18110.2 (3)C27—C26—H26118.52
N3—C7—C8111.0 (3)C27—C28—H28120.59
N4—C8—C7111.6 (3)C28—C27—H27119.81
N5—C13—C14110.3 (3)C28—C29—H29119.82
N6—C14—C13111.6 (3)C29—C28—H28120.82
C24—C19—C20114.3 (3)C29—C30—H30118.20
C24—C19—B1121.2 (3)C30—C29—H29120.00
C20—C19—B1124.3 (3)C31—C32—H32118.26
C21—C20—C19123.0 (3)C31—C36—H36118.21
C22—C21—C20120.2 (4)C32—C33—H33120.00
C21—C22—C23118.8 (3)C33—C32—H32118.23
C22—C23—C24120.4 (4)C33—C34—H34120.26
C23—C24—C19123.3 (3)C34—C33—H33119.99
C30—C25—C26114.2 (3)C34—C35—H35120.18
C30—C25—B1123.4 (3)C35—C34—H34120.41
C26—C25—B1122.3 (3)C35—C36—H36118.25
C27—C26—C25123.0 (3)C36—C35—H35120.08
C26—C27—C28120.4 (4)C37—C38—H38118.18
C29—C28—C27118.6 (3)C37—C42—H42118.11
C28—C29—C30120.2 (3)C38—C39—H39118.82
C29—C30—C25123.6 (3)C39—C38—H38118.22
C32—C31—C36113.8 (3)C39—C40—H40120.92
C32—C31—B1125.1 (3)C40—C39—H39119.75
C36—C31—B1121.1 (3)C40—C41—H41119.72
C33—C32—C31123.5 (3)C41—C40—H40120.86
C34—C33—C32120.0 (3)C41—C42—H42118.07
C35—C34—C33119.3 (3)C42—C41—H41119.66
C34—C35—C36119.7 (3)C43—C44—H44A111.17
C35—C36—C31123.6 (3)C43—C44—H44B111.15
C42—C37—C38113.2 (3)C44—C43—H43A110.05
C42—C37—B1124.6 (3)C44—C43—H43B110.01
C38—C37—B1122.0 (3)C44—C45—H45A111.01
C39—C38—C37123.6 (3)C44—C45—H45B111.08
C40—C39—C38120.5 (3)C45—C46—H46A110.03
C39—C40—C41118.2 (3)C45—C46—H46B109.88
C40—C41—C42120.6 (3)C46—C45—H45A110.96
C41—C42—C37123.8 (3)C46—C45—H45B110.03
 

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