metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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ISSN: 2056-9890

[Disulfanediylbis(ferrocenyl­thio­phosphinato)-κ2O,O]titanocene tetra­hydro­furan tris­­olvate

aDepartment of Chemistry, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey, bSchool of Chemistry, University of St Andrews, St Andrews, Fife KMY16 9ST, Scotland, and cInstitut für Anorganische Chemie, Universität Leipzig, Johannisallee 29, D-04103 Leipzig, Germany
*Correspondence e-mail: jdw3@st-and.ac.uk

(Received 1 March 2012; accepted 12 March 2012; online 17 March 2012)

The title compound, [Fe2Ti(C5H5)4)(C10H8O2P2S4)]·3C4H8O, contains a central seven-membered TiO2P2S2 ring with a very similar geometry compared to the derivative showing anisyl instead of ferrocenyl substituents, the Ti—O distance being marginally longer for the anisyl derivative. Two tetra­hydro­furan solvent mol­ecules are each disordered on a twofold axis.

Related literature

For a closely related analogue with anisyl rather than ferrocenyl groups, see: Zank & Rauchfuss (1985[Zank, G. A. & Rauchfuss, T. (1985). Inorg. Chem. 25, 1431-1435.]). For other cyclo­penta­dienyl titanium phosphous sulfides, see: Zank & Rauchfuss (1984[Zank, G. A. & Rauchfuss, T. (1984). Organometallics, 3, 1191-1199.]).

[Scheme 1]

Experimental

Crystal data
  • [Fe2Ti(C5H5)4(C10H8O2P2S4)]·3C4H8O

  • Mr = 986.62

  • Orthorhombic, P 21 21 2

  • a = 15.9784 (3) Å

  • b = 30.6984 (8) Å

  • c = 8.7072 (2) Å

  • V = 4270.98 (17) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 1.17 mm−1

  • T = 130 K

  • 0.35 × 0.2 × 0.03 mm

Data collection
  • Oxford Diffraction Xcalibur Sapphire3 Gemini diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]) Tmin = 0.944, Tmax = 1

  • 48502 measured reflections

  • 8729 independent reflections

  • 7146 reflections with I > 2σ(I)

  • Rint = 0.056

Refinement
  • R[F2 > 2σ(F2)] = 0.048

  • wR(F2) = 0.105

  • S = 1.01

  • 8729 reflections

  • 481 parameters

  • 70 restraints

  • H-atom parameters constrained

  • Δρmax = 0.66 e Å−3

  • Δρmin = −0.65 e Å−3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 3819 Friedel pairs

  • Flack parameter: 0.122 (19)

Data collection: CrysAlis PRO (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: DIAMOND (Brandenburg, 2005[Brandenburg, K. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: WinGX (Farrugia, 1999[Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.]).

Supporting information


Comment top

Mixed metal heterobimetallic complexes are of intrest since they contain an electron-defficient early transition metal and an electron-rich late transition metal in one complex. This paper descibes a rare example of a titanium/iron system.

Related literature top

For a closely related analogue with anisyl rather than ferrocenyl groups, see: Zank & Rauchfuss (1985). For other cyclopentadienyl titanium phosphous sulfides, see: Zank & Rauchfuss (1984).

Experimental top

[tBuNH3][Fe(C5H5){C5H4P(O-Bornyl)S2}] (1) (0.50 g, 0.985 mmol) was added to a solution of [Cp2TiCl2] (0.123 g, 0.492 mmol) in THF (20 ml). After 30 minutes tBuNH3Cl precipitated from the dark red solution. The reaction mixture was filtered and the solution was cooled to -18 °C giving red crystals which were isolated and dried in vacuo. Yield: 0.28 g (74%), m.p.: 176 °C (decomp). Anal. calc. for C30H20O2P2S4Fe2Ti (%): C 46.77; H 3.66; Found: C 47.18; H 3.85.

Refinement top

The structure was refined as an racemic twin (ratio is 0.78 (2):0.12 (2)). All non-hydrogen atoms were refined anisotropically except those in disordered thf solvent molecules. All H atoms were calculated in idealized positions. With the exception of one thf molecule (O(3), C(31) - C(34)), all other solvent molecules are disordered, two of them (O(5), O(6), C(39) - C(46)) on a C2-axis. All thf solvent molecules are non-coordinating and located on (101)-layers.

Structure description top

Mixed metal heterobimetallic complexes are of intrest since they contain an electron-defficient early transition metal and an electron-rich late transition metal in one complex. This paper descibes a rare example of a titanium/iron system.

For a closely related analogue with anisyl rather than ferrocenyl groups, see: Zank & Rauchfuss (1985). For other cyclopentadienyl titanium phosphous sulfides, see: Zank & Rauchfuss (1984).

Computing details top

Data collection: CrysAlis PRO (Oxford Diffraction, 2009); cell refinement: CrysAlis PRO (Oxford Diffraction, 2009); data reduction: CrysAlis PRO (Oxford Diffraction, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).

Figures top
[Figure 1] Fig. 1. Molecular structure of (1) with displacement ellipsoids drawn at the 50% probability level, hydrogen atoms are omitted for clarity
[Disulfanediylbis(ferrocenylthiophosphinato)- κ2O,O]titanocene tetrahydrofuran trisolvate top
Crystal data top
[Fe2Ti(C5H5)4(C10H8O2P2S4)]·3C4H8OF(000) = 2048
Mr = 986.62Dx = 1.534 Mg m3
Orthorhombic, P21212Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2 2abCell parameters from 16673 reflections
a = 15.9784 (3) Åθ = 2.9–28.0°
b = 30.6984 (8) ŵ = 1.17 mm1
c = 8.7072 (2) ÅT = 130 K
V = 4270.98 (17) Å3Flattened needle, red
Z = 40.35 × 0.2 × 0.03 mm
Data collection top
Oxford Diffraction Xcalibur Sapphire3 Gemini
diffractometer
8729 independent reflections
Graphite monochromator7146 reflections with I > 2σ(I)
Detector resolution: 16.356 pixels mm-1Rint = 0.056
ω scansθmax = 26.4°, θmin = 2.9°
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2009)
h = 1919
Tmin = 0.944, Tmax = 1k = 3838
48502 measured reflectionsl = 1010
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.048H-atom parameters constrained
wR(F2) = 0.105 w = 1/[σ2(Fo2) + (0.058P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
8729 reflectionsΔρmax = 0.66 e Å3
481 parametersΔρmin = 0.65 e Å3
70 restraintsAbsolute structure: Flack (1983), 3819 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.122 (19)
Crystal data top
[Fe2Ti(C5H5)4(C10H8O2P2S4)]·3C4H8OV = 4270.98 (17) Å3
Mr = 986.62Z = 4
Orthorhombic, P21212Mo Kα radiation
a = 15.9784 (3) ŵ = 1.17 mm1
b = 30.6984 (8) ÅT = 130 K
c = 8.7072 (2) Å0.35 × 0.2 × 0.03 mm
Data collection top
Oxford Diffraction Xcalibur Sapphire3 Gemini
diffractometer
8729 independent reflections
Absorption correction: multi-scan
(CrysAlis PRO; Oxford Diffraction, 2009)
7146 reflections with I > 2σ(I)
Tmin = 0.944, Tmax = 1Rint = 0.056
48502 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.048H-atom parameters constrained
wR(F2) = 0.105Δρmax = 0.66 e Å3
S = 1.01Δρmin = 0.65 e Å3
8729 reflectionsAbsolute structure: Flack (1983), 3819 Friedel pairs
481 parametersAbsolute structure parameter: 0.122 (19)
70 restraints
Special details top

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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 > 2σ(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)
Fe10.89358 (4)0.15429 (2)0.34717 (8)0.02543 (17)
Fe20.77379 (4)0.37979 (2)1.13086 (7)0.02432 (16)
Ti10.97367 (5)0.28801 (3)0.74545 (10)0.02154 (19)
S10.75175 (7)0.22155 (4)0.81125 (14)0.0289 (3)
S20.71563 (7)0.27539 (4)0.68638 (14)0.0292 (3)
S30.89057 (9)0.14787 (4)0.80578 (15)0.0364 (3)
S40.75252 (8)0.37627 (4)0.66252 (14)0.0343 (3)
P10.85645 (7)0.19835 (4)0.68687 (14)0.0220 (3)
P20.77803 (7)0.32774 (4)0.79565 (13)0.0223 (3)
O10.91691 (18)0.23650 (10)0.6634 (4)0.0229 (7)
O20.86968 (18)0.31296 (10)0.8211 (4)0.0253 (7)
C10.8189 (3)0.18549 (15)0.4993 (5)0.0202 (10)
C20.7829 (3)0.14437 (16)0.4575 (6)0.0264 (11)
H20.77010.12090.52460.032*
C30.7701 (3)0.14566 (17)0.2963 (6)0.0314 (12)
H30.74690.12270.23660.038*
C40.7970 (3)0.18604 (17)0.2388 (6)0.0317 (12)
H40.7950.19510.13460.038*
C50.8276 (3)0.21076 (16)0.3638 (5)0.0251 (10)
H50.85010.23940.35810.03*
C61.0126 (3)0.1511 (2)0.4333 (6)0.0457 (16)
H61.03280.16570.52220.055*
C70.9766 (4)0.1096 (2)0.4295 (7)0.0537 (18)
H70.96770.0910.51520.064*
C80.9554 (4)0.1001 (2)0.2729 (8)0.0519 (18)
H80.93010.07410.2360.062*
C90.9789 (3)0.1362 (2)0.1841 (7)0.0424 (14)
H90.97240.13920.07620.051*
C101.0139 (3)0.1673 (2)0.2840 (6)0.0389 (14)
H101.0350.1950.25430.047*
C110.7355 (3)0.33281 (15)0.9827 (5)0.0210 (10)
C120.6671 (3)0.35989 (16)1.0269 (5)0.0225 (11)
H120.63380.37680.95910.027*
C130.6570 (3)0.35751 (16)1.1883 (6)0.0292 (12)
H130.6160.37251.2470.035*
C140.7193 (3)0.32859 (15)1.2473 (6)0.0306 (11)
H140.72670.32081.3520.037*
C150.7677 (3)0.31369 (14)1.1234 (5)0.0234 (10)
H150.81390.29431.13050.028*
C160.8714 (5)0.4125 (3)1.0369 (7)0.065 (2)
H160.90140.40440.94710.078*
C170.7993 (5)0.4391 (2)1.0412 (8)0.064 (2)
H170.77170.45210.95620.077*
C180.7766 (4)0.44247 (17)1.1973 (9)0.0529 (17)
H180.73020.45851.23570.063*
C190.8327 (3)0.41875 (17)1.2864 (7)0.0382 (14)
H190.8310.41581.3950.046*
C200.8914 (3)0.40014 (18)1.1894 (7)0.0419 (14)
H200.9370.38221.21970.05*
C210.9416 (3)0.31887 (18)0.5019 (6)0.0334 (13)
H210.88640.31590.46270.04*
C221.0082 (3)0.28970 (18)0.4770 (5)0.0290 (12)
H221.00670.2640.41640.035*
C231.0781 (3)0.30601 (18)0.5600 (6)0.0353 (13)
H231.1320.2930.56540.042*
C241.0533 (3)0.34478 (18)0.6323 (7)0.0387 (13)
H241.08740.36240.69650.046*
C250.9706 (3)0.35283 (16)0.5938 (6)0.0308 (11)
H250.93880.37750.6250.037*
C260.9764 (3)0.25151 (18)0.9892 (6)0.0294 (11)
H260.92790.2371.02580.035*
C271.0395 (3)0.23318 (17)0.8989 (6)0.0320 (12)
H271.04150.20380.86430.038*
C281.0988 (3)0.26523 (18)0.8682 (7)0.0407 (14)
H281.14830.26150.80940.049*
C291.0727 (4)0.3041 (2)0.9391 (7)0.0419 (15)
H291.1010.33120.93530.05*
C300.9975 (4)0.2955 (2)1.0165 (6)0.0381 (14)
H300.96640.31571.07640.046*
O30.3263 (4)0.49316 (18)0.7990 (7)0.0938 (18)
C310.2642 (6)0.4823 (4)0.6876 (13)0.131 (4)
H31A0.2460.45170.7010.157*
H31B0.21470.50140.69930.157*
C320.3004 (6)0.4880 (3)0.5409 (11)0.099 (3)
H32A0.25790.49860.46710.119*
H32B0.32320.46010.50270.119*
C330.3724 (6)0.5224 (3)0.5582 (11)0.089 (3)
H33A0.42510.51210.5110.106*
H33B0.35670.55080.51260.106*
C340.3790 (4)0.5250 (2)0.7236 (10)0.070 (2)
H34A0.36270.55460.75770.084*
H34B0.43790.52020.75420.084*
O40.6390 (4)0.0869 (2)0.0514 (8)0.0610 (15)*0.705 (9)
C350.5894 (6)0.0503 (3)0.0012 (11)0.0610 (15)*0.705 (9)
H35A0.60890.02380.0550.073*0.705 (9)
H35B0.53030.05520.03080.073*0.705 (9)
C360.5932 (6)0.0431 (3)0.1565 (10)0.0610 (15)*0.705 (9)
H36A0.53890.04950.20630.073*0.705 (9)
H36B0.60960.01270.17970.073*0.705 (9)
C370.6642 (6)0.0769 (3)0.2110 (11)0.0610 (15)*0.705 (9)
H37A0.70670.06230.27570.073*0.705 (9)
H37B0.63940.10140.26950.073*0.705 (9)
C380.7005 (6)0.0921 (3)0.0681 (11)0.0610 (15)*0.705 (9)
H38A0.75120.07490.04340.073*0.705 (9)
H38B0.71670.12310.07730.073*0.705 (9)
O4F0.6213 (13)0.0919 (8)0.004 (2)0.102 (5)*0.295 (9)
C35F0.7051 (15)0.0729 (11)0.013 (3)0.102 (5)*0.295 (9)
H35C0.74750.09440.02080.122*0.295 (9)
H35D0.70880.04710.05540.122*0.295 (9)
C36F0.7205 (14)0.0603 (10)0.168 (3)0.102 (5)*0.295 (9)
H36C0.73960.02970.17330.122*0.295 (9)
H36D0.76380.07920.21490.122*0.295 (9)
C37F0.6340 (17)0.0660 (10)0.254 (3)0.102 (5)*0.295 (9)
H37C0.64070.07220.36510.122*0.295 (9)
H37D0.59590.04090.2390.122*0.295 (9)
C38F0.6097 (16)0.1042 (8)0.166 (3)0.102 (5)*0.295 (9)
H38C0.55050.11190.18590.122*0.295 (9)
H38D0.64540.12940.19230.122*0.295 (9)
O50.5387 (8)0.4669 (4)0.1620 (15)0.089 (2)*0.5
C390.4455 (10)0.4703 (5)0.153 (3)0.089 (2)*0.5
H39A0.42720.46050.04970.106*0.5
H39B0.42050.45040.22940.106*0.5
C400.4158 (10)0.5113 (6)0.178 (2)0.089 (2)*0.5
H40A0.40560.51650.28820.106*0.5
H40B0.36330.51640.12010.106*0.5
C410.4877 (11)0.5410 (5)0.116 (2)0.089 (2)*0.5
H41A0.47930.54820.00670.106*0.5
H41B0.49120.56840.17620.106*0.5
C420.5630 (10)0.5145 (5)0.138 (3)0.089 (2)*0.5
H42A0.59460.52520.22820.106*0.5
H42B0.59950.51710.04650.106*0.5
O60.0552 (12)0.4762 (6)0.644 (2)0.157 (4)*0.5
C430.0176 (16)0.4671 (7)0.552 (3)0.157 (4)*0.5
H43A0.05710.44810.60860.189*0.5
H43B0.00140.45240.45530.189*0.5
C440.0543 (15)0.5080 (8)0.522 (3)0.157 (4)*0.5
H44A0.03730.51910.41960.189*0.5
H44B0.11620.50630.5260.189*0.5
C450.0172 (17)0.5393 (8)0.662 (3)0.157 (4)*0.5
H45A0.03010.5290.76660.189*0.5
H45B0.02910.57080.64940.189*0.5
C460.0613 (15)0.5260 (7)0.605 (3)0.157 (4)*0.5
H46A0.06670.53120.49320.189*0.5
H46B0.10810.54030.65980.189*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0156 (3)0.0363 (4)0.0244 (4)0.0052 (3)0.0003 (3)0.0048 (3)
Fe20.0227 (3)0.0285 (4)0.0218 (3)0.0078 (3)0.0005 (3)0.0025 (3)
Ti10.0148 (4)0.0256 (5)0.0242 (4)0.0017 (4)0.0026 (3)0.0011 (4)
S10.0255 (6)0.0369 (7)0.0242 (6)0.0033 (5)0.0080 (5)0.0049 (5)
S20.0203 (6)0.0412 (7)0.0260 (6)0.0064 (6)0.0052 (5)0.0105 (6)
S30.0434 (7)0.0328 (7)0.0329 (7)0.0007 (7)0.0072 (6)0.0094 (6)
S40.0353 (7)0.0406 (7)0.0269 (7)0.0121 (6)0.0020 (5)0.0058 (6)
P10.0211 (6)0.0245 (6)0.0205 (6)0.0000 (5)0.0014 (5)0.0002 (5)
P20.0189 (6)0.0297 (6)0.0185 (6)0.0058 (5)0.0007 (5)0.0018 (5)
O10.0191 (16)0.0245 (17)0.0250 (17)0.0011 (13)0.0011 (13)0.0006 (14)
O20.0214 (16)0.0286 (18)0.0258 (18)0.0040 (14)0.0031 (14)0.0011 (14)
C10.014 (2)0.024 (3)0.023 (2)0.006 (2)0.0012 (18)0.005 (2)
C20.012 (2)0.031 (3)0.036 (3)0.000 (2)0.005 (2)0.008 (2)
C30.016 (2)0.039 (3)0.039 (3)0.000 (2)0.002 (2)0.019 (2)
C40.023 (3)0.049 (3)0.023 (3)0.009 (2)0.003 (2)0.007 (2)
C50.019 (2)0.031 (3)0.025 (3)0.004 (2)0.001 (2)0.003 (2)
C60.020 (3)0.083 (5)0.034 (3)0.015 (3)0.003 (2)0.005 (3)
C70.041 (4)0.075 (5)0.044 (4)0.034 (4)0.010 (3)0.013 (3)
C80.035 (3)0.044 (4)0.077 (5)0.014 (3)0.015 (3)0.018 (3)
C90.021 (3)0.070 (4)0.036 (3)0.015 (3)0.009 (2)0.007 (3)
C100.011 (2)0.068 (4)0.038 (3)0.004 (2)0.005 (2)0.003 (3)
C110.014 (2)0.026 (3)0.022 (2)0.002 (2)0.0021 (18)0.0040 (19)
C120.012 (2)0.030 (3)0.025 (3)0.001 (2)0.0022 (18)0.005 (2)
C130.024 (2)0.032 (3)0.032 (3)0.011 (2)0.006 (2)0.004 (2)
C140.040 (3)0.030 (3)0.022 (2)0.015 (2)0.002 (2)0.003 (2)
C150.022 (2)0.027 (2)0.021 (2)0.004 (2)0.009 (2)0.0052 (19)
C160.079 (6)0.080 (5)0.035 (4)0.060 (5)0.015 (3)0.014 (3)
C170.090 (6)0.048 (4)0.055 (5)0.048 (4)0.035 (4)0.023 (3)
C180.044 (3)0.025 (3)0.089 (5)0.011 (3)0.003 (4)0.012 (3)
C190.044 (3)0.039 (3)0.032 (3)0.021 (3)0.002 (3)0.005 (3)
C200.026 (3)0.046 (3)0.054 (4)0.017 (3)0.004 (3)0.009 (3)
C210.029 (3)0.037 (3)0.034 (3)0.001 (3)0.002 (2)0.013 (3)
C220.030 (3)0.035 (3)0.023 (3)0.002 (2)0.005 (2)0.001 (2)
C230.020 (3)0.042 (3)0.044 (3)0.002 (2)0.009 (2)0.003 (3)
C240.040 (3)0.030 (3)0.046 (3)0.008 (3)0.005 (3)0.005 (3)
C250.025 (3)0.027 (3)0.041 (3)0.000 (2)0.007 (2)0.007 (2)
C260.021 (2)0.040 (3)0.026 (3)0.002 (2)0.007 (2)0.009 (2)
C270.027 (3)0.036 (3)0.033 (3)0.013 (2)0.011 (2)0.001 (2)
C280.020 (3)0.055 (4)0.047 (3)0.002 (3)0.014 (3)0.006 (3)
C290.037 (3)0.038 (3)0.050 (4)0.007 (3)0.020 (3)0.006 (3)
C300.039 (3)0.057 (4)0.018 (3)0.011 (3)0.017 (2)0.012 (2)
O30.098 (4)0.078 (4)0.106 (5)0.009 (4)0.014 (4)0.012 (4)
C310.089 (7)0.164 (11)0.140 (10)0.040 (8)0.036 (8)0.005 (9)
C320.090 (7)0.120 (9)0.089 (7)0.034 (7)0.016 (5)0.003 (6)
C330.094 (7)0.063 (6)0.109 (8)0.004 (5)0.014 (6)0.010 (5)
C340.050 (4)0.045 (4)0.116 (7)0.001 (3)0.005 (4)0.008 (4)
Geometric parameters (Å, º) top
Fe1—C12.024 (4)C22—C231.422 (7)
Fe1—C52.034 (5)C22—H220.95
Fe1—C22.035 (5)C23—C241.404 (8)
Fe1—C72.038 (6)C23—H230.95
Fe1—C102.039 (5)C24—C251.386 (7)
Fe1—C32.039 (5)C24—H240.95
Fe1—C82.040 (6)C25—H250.95
Fe1—C92.045 (5)C26—C271.396 (7)
Fe1—C62.047 (5)C26—C301.412 (8)
Fe1—C42.054 (5)C26—H260.95
Fe2—C182.010 (5)C27—C281.392 (7)
Fe2—C172.024 (6)C27—H270.95
Fe2—C122.024 (4)C28—C291.405 (8)
Fe2—C162.029 (6)C28—H280.95
Fe2—C112.029 (4)C29—C301.402 (8)
Fe2—C152.032 (4)C29—H290.95
Fe2—C192.037 (5)C30—H300.95
Fe2—C202.045 (5)O3—C311.427 (9)
Fe2—C132.049 (5)O3—C341.449 (8)
Fe2—C142.063 (5)C31—C321.414 (10)
Ti1—O21.945 (3)C31—H31A0.99
Ti1—O11.958 (3)C31—H31B0.99
Ti1—C292.365 (5)C32—C331.567 (10)
Ti1—C282.372 (5)C32—H32A0.99
Ti1—C242.372 (5)C32—H32B0.99
Ti1—C212.379 (5)C33—C341.447 (10)
Ti1—C232.388 (5)C33—H33A0.99
Ti1—C252.389 (5)C33—H33B0.99
Ti1—C272.392 (5)C34—H34A0.99
Ti1—C262.400 (5)C34—H34B0.99
Ti1—C302.401 (5)O4—C381.440 (10)
Ti1—C222.402 (5)O4—C351.444 (10)
S1—S22.0607 (18)C35—C361.391 (11)
S1—P12.1164 (16)C35—H35A0.99
S2—P22.1170 (17)C35—H35B0.99
S3—P11.9418 (17)C36—C371.609 (11)
S4—P21.9312 (17)C36—H36A0.99
P1—O11.532 (3)C36—H36B0.99
P1—C11.784 (5)C37—C381.449 (11)
P2—O21.549 (3)C37—H37A0.99
P2—C111.772 (5)C37—H37B0.99
C1—C51.419 (7)C38—H38A0.99
C1—C21.434 (7)C38—H38B0.99
C2—C31.419 (7)O4F—C35F1.464 (13)
C2—H20.95O4F—C38F1.469 (12)
C3—C41.404 (7)C35F—C36F1.428 (14)
C3—H30.95C35F—H35C0.99
C4—C51.414 (7)C35F—H35D0.99
C4—H40.95C36F—C37F1.582 (14)
C5—H50.95C36F—H36C0.99
C6—C101.392 (8)C36F—H36D0.99
C6—C71.398 (9)C37F—C38F1.458 (14)
C6—H60.95C37F—H37C0.99
C7—C81.435 (9)C37F—H37D0.99
C7—H70.95C38F—H38C0.99
C8—C91.403 (8)C38F—H38D0.99
C8—H80.95O5—C391.496 (14)
C9—C101.407 (8)O5—C421.527 (14)
C9—H90.95C39—C401.362 (14)
C10—H100.95C39—H39A0.99
C11—C121.426 (6)C39—H39B0.99
C11—C151.453 (6)C40—C411.560 (15)
C12—C131.416 (7)C40—H40A0.99
C12—H120.95C40—H40B0.99
C13—C141.430 (7)C41—C421.464 (15)
C13—H130.95C41—H41A0.99
C14—C151.404 (7)C41—H41B0.99
C14—H140.95C42—H42A0.99
C15—H150.95C42—H42B0.99
C16—C171.413 (10)O6—C431.439 (16)
C16—C201.418 (9)O6—C461.571 (16)
C16—H160.95C43—C441.412 (17)
C17—C181.410 (10)C43—H43A0.99
C17—H170.95C43—H43B0.99
C18—C191.391 (8)C44—C451.661 (17)
C18—H180.95C44—H44A0.99
C19—C201.386 (8)C44—H44B0.99
C19—H190.95C45—C461.407 (17)
C20—H200.95C45—H45A0.99
C21—C251.394 (7)C45—H45B0.99
C21—C221.407 (7)C46—H46A0.99
C21—H210.95C46—H46B0.99
C1—Fe1—C540.92 (19)C13—C12—Fe270.6 (3)
C1—Fe1—C241.38 (18)C11—C12—Fe269.6 (2)
C5—Fe1—C269.12 (19)C13—C12—H12125.5
C1—Fe1—C7118.2 (2)C11—C12—H12125.5
C5—Fe1—C7152.3 (2)Fe2—C12—H12125.8
C2—Fe1—C7107.4 (2)C12—C13—C14108.0 (4)
C1—Fe1—C10129.7 (2)C12—C13—Fe268.7 (3)
C5—Fe1—C10109.9 (2)C14—C13—Fe270.2 (3)
C2—Fe1—C10167.3 (2)C12—C13—H13126
C7—Fe1—C1067.3 (3)C14—C13—H13126
C1—Fe1—C368.49 (18)Fe2—C13—H13126.7
C5—Fe1—C367.97 (19)C15—C14—C13108.0 (4)
C2—Fe1—C340.8 (2)C15—C14—Fe268.8 (3)
C7—Fe1—C3128.2 (3)C13—C14—Fe269.1 (3)
C10—Fe1—C3151.5 (2)C15—C14—H14126
C1—Fe1—C8151.5 (2)C13—C14—H14126
C5—Fe1—C8165.6 (2)Fe2—C14—H14127.7
C2—Fe1—C8116.6 (2)C14—C15—C11108.7 (4)
C7—Fe1—C841.2 (3)C14—C15—Fe271.1 (3)
C10—Fe1—C867.6 (3)C11—C15—Fe268.9 (3)
C3—Fe1—C8107.1 (2)C14—C15—H15125.6
C1—Fe1—C9167.4 (2)C11—C15—H15125.6
C5—Fe1—C9128.8 (2)Fe2—C15—H15125.9
C2—Fe1—C9150.0 (2)C17—C16—C20108.3 (6)
C7—Fe1—C968.1 (2)C17—C16—Fe269.4 (4)
C10—Fe1—C940.3 (2)C20—C16—Fe270.3 (3)
C3—Fe1—C9117.3 (2)C17—C16—H16125.9
C8—Fe1—C940.2 (2)C20—C16—H16125.9
C1—Fe1—C6109.3 (2)Fe2—C16—H16126.1
C5—Fe1—C6119.8 (2)C18—C17—C16106.1 (6)
C2—Fe1—C6128.9 (2)C18—C17—Fe269.0 (3)
C7—Fe1—C640.0 (3)C16—C17—Fe269.8 (4)
C10—Fe1—C639.8 (2)C18—C17—H17127
C3—Fe1—C6166.5 (3)C16—C17—H17127
C8—Fe1—C668.1 (3)Fe2—C17—H17125.8
C9—Fe1—C667.8 (2)C19—C18—C17109.5 (6)
C1—Fe1—C468.50 (19)C19—C18—Fe271.0 (3)
C5—Fe1—C440.47 (18)C17—C18—Fe270.1 (4)
C2—Fe1—C468.6 (2)C19—C18—H18125.2
C7—Fe1—C4165.8 (3)C17—C18—H18125.2
C10—Fe1—C4119.4 (2)Fe2—C18—H18125.3
C3—Fe1—C440.1 (2)C20—C19—C18108.2 (5)
C8—Fe1—C4127.2 (2)C20—C19—Fe270.5 (3)
C9—Fe1—C4108.1 (2)C18—C19—Fe268.8 (3)
C6—Fe1—C4152.7 (3)C20—C19—H19125.9
C18—Fe2—C1740.9 (3)C18—C19—H19125.9
C18—Fe2—C12115.9 (2)Fe2—C19—H19126.3
C17—Fe2—C12105.6 (2)C19—C20—C16107.9 (6)
C18—Fe2—C1667.9 (3)C19—C20—Fe269.8 (3)
C17—Fe2—C1640.8 (3)C16—C20—Fe269.0 (3)
C12—Fe2—C16128.1 (2)C19—C20—H20126
C18—Fe2—C11150.5 (2)C16—C20—H20126
C17—Fe2—C11117.1 (2)Fe2—C20—H20126.7
C12—Fe2—C1141.20 (18)C25—C21—C22108.3 (5)
C16—Fe2—C11109.1 (2)C25—C21—Ti173.4 (3)
C18—Fe2—C15165.0 (3)C22—C21—Ti173.8 (3)
C17—Fe2—C15153.7 (3)C25—C21—H21125.9
C12—Fe2—C1569.16 (19)C22—C21—H21125.9
C16—Fe2—C15121.2 (3)Ti1—C21—H21118.8
C11—Fe2—C1541.91 (18)C21—C22—C23107.0 (5)
C18—Fe2—C1940.2 (2)C21—C22—Ti172.0 (3)
C17—Fe2—C1968.6 (2)C23—C22—Ti172.2 (3)
C12—Fe2—C19149.7 (2)C21—C22—H22126.5
C16—Fe2—C1967.8 (2)C23—C22—H22126.5
C11—Fe2—C19168.2 (2)Ti1—C22—H22121.1
C15—Fe2—C19129.0 (2)C24—C23—C22107.7 (5)
C18—Fe2—C2067.4 (3)C24—C23—Ti172.3 (3)
C17—Fe2—C2068.7 (3)C22—C23—Ti173.3 (3)
C12—Fe2—C20167.8 (2)C24—C23—H23126.1
C16—Fe2—C2040.7 (3)C22—C23—H23126.1
C11—Fe2—C20130.7 (2)Ti1—C23—H23120.2
C15—Fe2—C20110.9 (2)C25—C24—C23108.2 (5)
C19—Fe2—C2039.7 (2)C25—C24—Ti173.7 (3)
C18—Fe2—C13105.7 (2)C23—C24—Ti173.4 (3)
C17—Fe2—C13125.3 (3)C25—C24—H24125.9
C12—Fe2—C1340.68 (19)C23—C24—H24125.9
C16—Fe2—C13164.6 (3)Ti1—C24—H24118.8
C11—Fe2—C1369.11 (19)C24—C25—C21108.8 (5)
C15—Fe2—C1368.3 (2)C24—C25—Ti172.4 (3)
C19—Fe2—C13117.0 (2)C21—C25—Ti172.6 (3)
C20—Fe2—C13151.4 (2)C24—C25—H25125.6
C18—Fe2—C14126.7 (3)C21—C25—H25125.6
C17—Fe2—C14163.9 (3)Ti1—C25—H25121.1
C12—Fe2—C1468.6 (2)C27—C26—C30107.9 (5)
C16—Fe2—C14154.2 (3)C27—C26—Ti172.8 (3)
C11—Fe2—C1469.13 (18)C30—C26—Ti172.9 (3)
C15—Fe2—C1440.08 (18)C27—C26—H26126
C19—Fe2—C14108.4 (2)C30—C26—H26126
C20—Fe2—C14119.9 (2)Ti1—C26—H26120.1
C13—Fe2—C1440.7 (2)C28—C27—C26108.3 (5)
O2—Ti1—O192.65 (13)C28—C27—Ti172.2 (3)
O2—Ti1—C29104.37 (18)C26—C27—Ti173.4 (3)
O1—Ti1—C29137.61 (17)C28—C27—H27125.8
O2—Ti1—C28133.11 (18)C26—C27—H27125.8
O1—Ti1—C28108.47 (17)Ti1—C27—H27120.3
C29—Ti1—C2834.52 (19)C27—C28—C29108.3 (5)
O2—Ti1—C24108.04 (17)C27—C28—Ti173.8 (3)
O1—Ti1—C24133.64 (18)C29—C28—Ti172.5 (3)
C29—Ti1—C2477.5 (2)C27—C28—H28125.9
C28—Ti1—C2487.2 (2)C29—C28—H28125.9
O2—Ti1—C2187.78 (16)Ti1—C28—H28119.7
O1—Ti1—C2184.05 (17)C30—C29—C28107.8 (5)
C29—Ti1—C21134.2 (2)C30—C29—Ti174.3 (3)
C28—Ti1—C21134.48 (19)C28—C29—Ti173.0 (3)
C24—Ti1—C2156.81 (19)C30—C29—H29126.1
O2—Ti1—C23137.34 (17)C28—C29—H29126.1
O1—Ti1—C23105.30 (17)Ti1—C29—H29118.5
C29—Ti1—C2388.1 (2)C29—C30—C26107.6 (5)
C28—Ti1—C2377.5 (2)C29—C30—Ti171.5 (3)
C24—Ti1—C2334.30 (18)C26—C30—Ti172.8 (3)
C21—Ti1—C2356.99 (18)C29—C30—H30126.2
O2—Ti1—C2580.88 (15)C26—C30—H30126.2
O1—Ti1—C25117.48 (16)Ti1—C30—H30121.3
C29—Ti1—C25103.6 (2)C31—O3—C34104.7 (6)
C28—Ti1—C25120.79 (19)C32—C31—O3107.5 (7)
C24—Ti1—C2533.85 (17)C32—C31—H31A110.2
C21—Ti1—C2534.00 (18)O3—C31—H31A110.2
C23—Ti1—C2556.47 (18)C32—C31—H31B110.2
O2—Ti1—C27117.61 (16)O3—C31—H31B110.2
O1—Ti1—C2780.76 (16)H31A—C31—H31B108.5
C29—Ti1—C2756.91 (19)C31—C32—C33107.4 (7)
C28—Ti1—C2733.97 (17)C31—C32—H32A110.2
C24—Ti1—C27120.86 (19)C33—C32—H32A110.2
C21—Ti1—C27150.79 (19)C31—C32—H32B110.2
C23—Ti1—C27103.50 (19)C33—C32—H32B110.2
C25—Ti1—C27154.67 (17)H32A—C32—H32B108.5
O2—Ti1—C2684.27 (16)C34—C33—C32100.8 (7)
O1—Ti1—C2687.39 (16)C34—C33—H33A111.6
C29—Ti1—C2656.93 (19)C32—C33—H33A111.6
C28—Ti1—C2656.53 (19)C34—C33—H33B111.6
C24—Ti1—C26134.4 (2)C32—C33—H33B111.6
C21—Ti1—C26168.03 (18)H33A—C33—H33B109.4
C23—Ti1—C26133.89 (19)C33—C34—O3111.8 (6)
C25—Ti1—C26151.40 (19)C33—C34—H34A109.3
C27—Ti1—C2633.87 (17)O3—C34—H34A109.3
O2—Ti1—C3076.41 (17)C33—C34—H34B109.3
O1—Ti1—C30120.65 (18)O3—C34—H34B109.3
C29—Ti1—C3034.20 (19)H34A—C34—H34B107.9
C28—Ti1—C3056.7 (2)C38—O4—C35104.0 (7)
C24—Ti1—C30104.6 (2)C36—C35—O4113.4 (8)
C21—Ti1—C30150.7 (2)C36—C35—H35A108.9
C23—Ti1—C30122.1 (2)O4—C35—H35A108.9
C25—Ti1—C30117.8 (2)C36—C35—H35B108.9
C27—Ti1—C3056.55 (19)O4—C35—H35B108.9
C26—Ti1—C3034.21 (19)H35A—C35—H35B107.7
O2—Ti1—C22121.15 (16)C35—C36—C37102.8 (7)
O1—Ti1—C2276.61 (16)C35—C36—H36A111.2
C29—Ti1—C22122.40 (19)C37—C36—H36A111.2
C28—Ti1—C22104.56 (19)C35—C36—H36B111.2
C24—Ti1—C2257.10 (19)C37—C36—H36B111.2
C21—Ti1—C2234.23 (17)H36A—C36—H36B109.1
C23—Ti1—C2234.54 (17)C38—C37—C36103.6 (7)
C25—Ti1—C2256.56 (18)C38—C37—H37A111
C27—Ti1—C22117.25 (18)C36—C37—H37A111
C26—Ti1—C22150.02 (19)C38—C37—H37B111
C30—Ti1—C22156.58 (19)C36—C37—H37B111
S2—S1—P1102.78 (7)H37A—C37—H37B109
S1—S2—P2103.87 (7)O4—C38—C37108.2 (8)
O1—P1—C1105.0 (2)O4—C38—H38A110.1
O1—P1—S3120.29 (14)C37—C38—H38A110.1
C1—P1—S3113.95 (17)O4—C38—H38B110.1
O1—P1—S1108.03 (13)C37—C38—H38B110.1
C1—P1—S1106.09 (15)H38A—C38—H38B108.4
S3—P1—S1102.57 (8)C35F—O4F—C38F99.6 (12)
O2—P2—C11104.86 (19)C36F—C35F—O4F108.4 (11)
O2—P2—S4120.75 (14)C36F—C35F—H35C110
C11—P2—S4113.77 (17)O4F—C35F—H35C110
O2—P2—S2106.70 (13)C36F—C35F—H35D110
C11—P2—S2107.42 (16)O4F—C35F—H35D110
S4—P2—S2102.50 (7)H35C—C35F—H35D108.4
P1—O1—Ti1149.4 (2)C35F—C36F—C37F105.6 (12)
P2—O2—Ti1151.0 (2)C35F—C36F—H36C110.6
C5—C1—C2108.0 (4)C37F—C36F—H36C110.6
C5—C1—P1127.4 (4)C35F—C36F—H36D110.6
C2—C1—P1124.2 (4)C37F—C36F—H36D110.6
C5—C1—Fe169.9 (3)H36C—C36F—H36D108.7
C2—C1—Fe169.7 (3)C38F—C37F—C36F94.0 (12)
P1—C1—Fe1120.4 (2)C38F—C37F—H37C112.9
C3—C2—C1106.5 (4)C36F—C37F—H37C112.9
C3—C2—Fe169.8 (3)C38F—C37F—H37D112.9
C1—C2—Fe168.9 (3)C36F—C37F—H37D112.9
C3—C2—H2126.7H37C—C37F—H37D110.3
C1—C2—H2126.7C37F—C38F—O4F105.5 (13)
Fe1—C2—H2126.2C37F—C38F—H38C110.6
C4—C3—C2109.5 (4)O4F—C38F—H38C110.6
C4—C3—Fe170.5 (3)C37F—C38F—H38D110.6
C2—C3—Fe169.5 (3)O4F—C38F—H38D110.6
C4—C3—H3125.3H38C—C38F—H38D108.8
C2—C3—H3125.3C39—O5—C42100.3 (9)
Fe1—C3—H3126.3C40—C39—O5113.7 (12)
C3—C4—C5107.8 (4)C40—C39—H39A108.8
C3—C4—Fe169.4 (3)O5—C39—H39A108.8
C5—C4—Fe169.0 (3)C40—C39—H39B108.8
C3—C4—H4126.1O5—C39—H39B108.8
C5—C4—H4126.1H39A—C39—H39B107.7
Fe1—C4—H4127.1C39—C40—C41103.3 (12)
C4—C5—C1108.2 (4)C39—C40—H40A111.1
C4—C5—Fe170.5 (3)C41—C40—H40A111.1
C1—C5—Fe169.1 (3)C39—C40—H40B111.1
C4—C5—H5125.9C41—C40—H40B111.1
C1—C5—H5125.9H40A—C40—H40B109.1
Fe1—C5—H5126C42—C41—C40103.7 (11)
C10—C6—C7108.0 (6)C42—C41—H41A111
C10—C6—Fe169.8 (3)C40—C41—H41A111
C7—C6—Fe169.6 (3)C42—C41—H41B111
C10—C6—H6126C40—C41—H41B111
C7—C6—H6126H41A—C41—H41B109
Fe1—C6—H6126.2C41—C42—O5109.9 (11)
C6—C7—C8107.8 (6)C41—C42—H42A109.7
C6—C7—Fe170.3 (3)O5—C42—H42A109.7
C8—C7—Fe169.5 (3)C41—C42—H42B109.7
C6—C7—H7126.1O5—C42—H42B109.7
C8—C7—H7126.1H42A—C42—H42B108.2
Fe1—C7—H7125.7C43—O6—C4696.8 (13)
C9—C8—C7107.4 (6)C44—C43—O6105.6 (14)
C9—C8—Fe170.1 (3)C44—C43—H43A110.6
C7—C8—Fe169.3 (3)O6—C43—H43A110.6
C9—C8—H8126.3C44—C43—H43B110.6
C7—C8—H8126.3O6—C43—H43B110.6
Fe1—C8—H8125.9H43A—C43—H43B108.8
C8—C9—C10107.6 (5)C43—C44—C45103.2 (15)
C8—C9—Fe169.7 (3)C43—C44—H44A111.1
C10—C9—Fe169.6 (3)C45—C44—H44A111.1
C8—C9—H9126.2C43—C44—H44B111.1
C10—C9—H9126.2C45—C44—H44B111.1
Fe1—C9—H9126H44A—C44—H44B109.1
C6—C10—C9109.2 (6)C46—C45—C4483.9 (14)
C6—C10—Fe170.4 (3)C46—C45—H45A114.7
C9—C10—Fe170.1 (3)C44—C45—H45A114.7
C6—C10—H10125.4C46—C45—H45B114.7
C9—C10—H10125.4C44—C45—H45B114.7
Fe1—C10—H10125.7H45A—C45—H45B111.7
C12—C11—C15106.2 (4)C45—C46—O698.7 (14)
C12—C11—P2126.4 (4)C45—C46—H46A112
C15—C11—P2127.2 (3)O6—C46—H46A112
C12—C11—Fe269.2 (3)C45—C46—H46B112
C15—C11—Fe269.2 (2)O6—C46—H46B112
P2—C11—Fe2122.1 (2)H46A—C46—H46B109.7
C13—C12—C11109.0 (4)
P1—S1—S2—P293.64 (7)C17—Fe2—C15—C1144.5 (7)
S2—S1—P1—O151.64 (15)C12—Fe2—C15—C1138.6 (3)
S2—S1—P1—C160.53 (18)C16—Fe2—C15—C1184.1 (3)
S2—S1—P1—S3179.66 (7)C19—Fe2—C15—C11169.7 (3)
S1—S2—P2—O246.17 (15)C20—Fe2—C15—C11128.3 (3)
S1—S2—P2—C1165.84 (17)C13—Fe2—C15—C1182.4 (3)
S1—S2—P2—S4174.00 (7)C14—Fe2—C15—C11119.7 (4)
C1—P1—O1—Ti1155.0 (4)C18—Fe2—C16—C1738.9 (4)
S3—P1—O1—Ti174.9 (4)C12—Fe2—C16—C1767.4 (5)
S1—P1—O1—Ti142.2 (4)C11—Fe2—C16—C17109.6 (4)
O2—Ti1—O1—P150.6 (4)C15—Fe2—C16—C17154.3 (4)
C29—Ti1—O1—P164.1 (5)C19—Fe2—C16—C1782.5 (4)
C28—Ti1—O1—P186.8 (4)C20—Fe2—C16—C17119.4 (6)
C24—Ti1—O1—P1168.8 (3)C13—Fe2—C16—C1729.0 (11)
C21—Ti1—O1—P1138.1 (4)C14—Fe2—C16—C17168.9 (5)
C23—Ti1—O1—P1168.5 (4)C18—Fe2—C16—C2080.5 (4)
C25—Ti1—O1—P1131.7 (4)C17—Fe2—C16—C20119.4 (6)
C27—Ti1—O1—P166.9 (4)C12—Fe2—C16—C20173.2 (3)
C26—Ti1—O1—P133.5 (4)C11—Fe2—C16—C20131.0 (4)
C30—Ti1—O1—P125.1 (4)C15—Fe2—C16—C2086.3 (4)
C22—Ti1—O1—P1172.1 (4)C19—Fe2—C16—C2036.9 (4)
C11—P2—O2—Ti1163.5 (4)C13—Fe2—C16—C20148.4 (8)
S4—P2—O2—Ti166.5 (4)C14—Fe2—C16—C2049.5 (7)
S2—P2—O2—Ti149.7 (4)C20—C16—C17—C180.0 (7)
O1—Ti1—O2—P252.6 (4)Fe2—C16—C17—C1859.8 (4)
C29—Ti1—O2—P2166.6 (4)C20—C16—C17—Fe259.7 (4)
C28—Ti1—O2—P2171.1 (4)C12—Fe2—C17—C18111.7 (4)
C24—Ti1—O2—P285.3 (4)C16—Fe2—C17—C18117.2 (6)
C21—Ti1—O2—P231.3 (4)C11—Fe2—C17—C18154.4 (4)
C23—Ti1—O2—P263.5 (5)C15—Fe2—C17—C18173.9 (4)
C25—Ti1—O2—P264.8 (4)C19—Fe2—C17—C1836.8 (4)
C27—Ti1—O2—P2133.6 (4)C20—Fe2—C17—C1879.6 (4)
C26—Ti1—O2—P2139.7 (4)C13—Fe2—C17—C1871.8 (5)
C30—Ti1—O2—P2173.5 (5)C14—Fe2—C17—C1845.3 (10)
C22—Ti1—O2—P223.3 (5)C18—Fe2—C17—C16117.2 (6)
O1—P1—C1—C512.9 (5)C12—Fe2—C17—C16131.0 (4)
S3—P1—C1—C5146.5 (4)C11—Fe2—C17—C1688.3 (4)
S1—P1—C1—C5101.4 (4)C15—Fe2—C17—C1656.6 (7)
O1—P1—C1—C2159.1 (4)C19—Fe2—C17—C1680.4 (4)
S3—P1—C1—C225.5 (4)C20—Fe2—C17—C1637.6 (4)
S1—P1—C1—C286.6 (4)C13—Fe2—C17—C16170.9 (3)
O1—P1—C1—Fe174.1 (3)C14—Fe2—C17—C16162.5 (7)
S3—P1—C1—Fe159.6 (3)C16—C17—C18—C190.1 (7)
S1—P1—C1—Fe1171.6 (2)Fe2—C17—C18—C1960.2 (4)
C2—Fe1—C1—C5119.1 (4)C16—C17—C18—Fe260.3 (4)
C7—Fe1—C1—C5156.4 (3)C17—Fe2—C18—C19120.1 (6)
C10—Fe1—C1—C573.6 (4)C12—Fe2—C18—C19155.8 (3)
C3—Fe1—C1—C580.7 (3)C16—Fe2—C18—C1981.3 (4)
C8—Fe1—C1—C5167.0 (5)C11—Fe2—C18—C19171.3 (4)
C9—Fe1—C1—C539.1 (10)C15—Fe2—C18—C1949.3 (10)
C6—Fe1—C1—C5113.5 (3)C20—Fe2—C18—C1937.0 (3)
C4—Fe1—C1—C537.5 (3)C13—Fe2—C18—C19113.5 (4)
C5—Fe1—C1—C2119.1 (4)C14—Fe2—C18—C1974.2 (4)
C7—Fe1—C1—C284.5 (4)C12—Fe2—C18—C1784.0 (5)
C10—Fe1—C1—C2167.3 (3)C16—Fe2—C18—C1738.8 (4)
C3—Fe1—C1—C238.3 (3)C11—Fe2—C18—C1751.2 (7)
C8—Fe1—C1—C247.9 (6)C15—Fe2—C18—C17169.4 (8)
C9—Fe1—C1—C2158.2 (9)C19—Fe2—C18—C17120.1 (6)
C6—Fe1—C1—C2127.4 (3)C20—Fe2—C18—C1783.1 (5)
C4—Fe1—C1—C281.6 (3)C13—Fe2—C18—C17126.4 (4)
C5—Fe1—C1—P1122.4 (4)C14—Fe2—C18—C17165.7 (4)
C2—Fe1—C1—P1118.6 (4)C17—C18—C19—C200.1 (6)
C7—Fe1—C1—P134.0 (4)Fe2—C18—C19—C2059.7 (4)
C10—Fe1—C1—P148.8 (4)C17—C18—C19—Fe259.7 (4)
C3—Fe1—C1—P1156.9 (3)C18—Fe2—C19—C20119.5 (5)
C8—Fe1—C1—P170.6 (6)C17—Fe2—C19—C2082.0 (4)
C9—Fe1—C1—P183.2 (10)C12—Fe2—C19—C20166.3 (4)
C6—Fe1—C1—P18.9 (4)C16—Fe2—C19—C2037.9 (4)
C4—Fe1—C1—P1159.8 (4)C11—Fe2—C19—C2039.1 (11)
C5—C1—C2—C30.2 (5)C15—Fe2—C19—C2075.1 (4)
P1—C1—C2—C3173.6 (3)C13—Fe2—C19—C20158.2 (3)
Fe1—C1—C2—C359.9 (3)C14—Fe2—C19—C20114.9 (4)
C5—C1—C2—Fe159.7 (3)C17—Fe2—C19—C1837.5 (4)
P1—C1—C2—Fe1113.6 (3)C12—Fe2—C19—C1846.8 (6)
C1—Fe1—C2—C3117.9 (4)C16—Fe2—C19—C1881.6 (5)
C5—Fe1—C2—C380.1 (3)C11—Fe2—C19—C18158.6 (9)
C7—Fe1—C2—C3129.0 (4)C15—Fe2—C19—C18165.4 (4)
C10—Fe1—C2—C3168.1 (10)C20—Fe2—C19—C18119.5 (5)
C8—Fe1—C2—C385.5 (4)C13—Fe2—C19—C1882.3 (4)
C9—Fe1—C2—C352.8 (6)C14—Fe2—C19—C18125.6 (4)
C6—Fe1—C2—C3167.9 (4)C18—C19—C20—C160.0 (6)
C4—Fe1—C2—C336.5 (3)Fe2—C19—C20—C1658.7 (4)
C5—Fe1—C2—C137.8 (3)C18—C19—C20—Fe258.7 (4)
C7—Fe1—C2—C1113.1 (3)C17—C16—C20—C190.0 (7)
C10—Fe1—C2—C150.2 (11)Fe2—C16—C20—C1959.2 (4)
C3—Fe1—C2—C1117.9 (4)C17—C16—C20—Fe259.2 (4)
C8—Fe1—C2—C1156.7 (3)C18—Fe2—C20—C1937.5 (4)
C9—Fe1—C2—C1170.7 (4)C17—Fe2—C20—C1981.8 (4)
C6—Fe1—C2—C174.2 (4)C12—Fe2—C20—C19145.6 (10)
C4—Fe1—C2—C181.3 (3)C16—Fe2—C20—C19119.5 (6)
C1—C2—C3—C40.0 (5)C11—Fe2—C20—C19170.2 (3)
Fe1—C2—C3—C459.3 (3)C15—Fe2—C20—C19126.5 (3)
C1—C2—C3—Fe159.3 (3)C13—Fe2—C20—C1943.6 (6)
C1—Fe1—C3—C481.7 (3)C14—Fe2—C20—C1983.0 (4)
C5—Fe1—C3—C437.5 (3)C18—Fe2—C20—C1682.0 (5)
C2—Fe1—C3—C4120.6 (4)C17—Fe2—C20—C1637.7 (4)
C7—Fe1—C3—C4168.7 (3)C12—Fe2—C20—C1626.1 (13)
C10—Fe1—C3—C453.9 (6)C11—Fe2—C20—C1670.3 (5)
C8—Fe1—C3—C4128.1 (3)C15—Fe2—C20—C16114.0 (5)
C9—Fe1—C3—C485.9 (3)C19—Fe2—C20—C16119.5 (6)
C6—Fe1—C3—C4164.9 (9)C13—Fe2—C20—C16163.1 (5)
C1—Fe1—C3—C238.9 (3)C14—Fe2—C20—C16157.6 (4)
C5—Fe1—C3—C283.1 (3)O2—Ti1—C21—C2576.9 (3)
C7—Fe1—C3—C270.7 (4)O1—Ti1—C21—C25169.8 (3)
C10—Fe1—C3—C2174.5 (4)C29—Ti1—C21—C2531.1 (4)
C8—Fe1—C3—C2111.2 (4)C28—Ti1—C21—C2580.1 (4)
C9—Fe1—C3—C2153.4 (3)C24—Ti1—C21—C2536.4 (3)
C6—Fe1—C3—C244.3 (11)C23—Ti1—C21—C2577.6 (3)
C4—Fe1—C3—C2120.6 (4)C27—Ti1—C21—C25131.3 (4)
C2—C3—C4—C50.2 (5)C26—Ti1—C21—C25125.3 (9)
Fe1—C3—C4—C558.5 (3)C30—Ti1—C21—C2520.3 (5)
C2—C3—C4—Fe158.7 (3)C22—Ti1—C21—C25115.3 (4)
C1—Fe1—C4—C381.7 (3)O2—Ti1—C21—C22167.8 (3)
C5—Fe1—C4—C3119.6 (4)O1—Ti1—C21—C2274.9 (3)
C2—Fe1—C4—C337.1 (3)C29—Ti1—C21—C2284.2 (4)
C7—Fe1—C4—C339.0 (10)C28—Ti1—C21—C2235.2 (4)
C10—Fe1—C4—C3153.8 (3)C24—Ti1—C21—C2278.9 (3)
C8—Fe1—C4—C370.8 (4)C23—Ti1—C21—C2237.7 (3)
C9—Fe1—C4—C3111.2 (3)C25—Ti1—C21—C22115.3 (4)
C6—Fe1—C4—C3172.4 (4)C27—Ti1—C21—C2216.0 (5)
C1—Fe1—C4—C537.9 (3)C26—Ti1—C21—C22119.5 (9)
C2—Fe1—C4—C582.5 (3)C30—Ti1—C21—C22135.6 (4)
C7—Fe1—C4—C5158.6 (9)C25—C21—C22—C231.7 (6)
C10—Fe1—C4—C586.7 (3)Ti1—C21—C22—C2364.2 (3)
C3—Fe1—C4—C5119.6 (4)C25—C21—C22—Ti165.8 (4)
C8—Fe1—C4—C5169.6 (3)O2—Ti1—C22—C2114.3 (4)
C9—Fe1—C4—C5129.2 (3)O1—Ti1—C22—C2199.2 (3)
C6—Fe1—C4—C552.8 (6)C29—Ti1—C22—C21122.3 (3)
C3—C4—C5—C10.4 (5)C28—Ti1—C22—C21154.8 (3)
Fe1—C4—C5—C159.1 (3)C24—Ti1—C22—C2178.0 (3)
C3—C4—C5—Fe158.7 (3)C23—Ti1—C22—C21115.3 (5)
C2—C1—C5—C40.4 (5)C25—Ti1—C22—C2137.3 (3)
P1—C1—C5—C4173.4 (3)C27—Ti1—C22—C21171.3 (3)
Fe1—C1—C5—C459.9 (3)C26—Ti1—C22—C21158.8 (4)
C2—C1—C5—Fe159.6 (3)C30—Ti1—C22—C21120.5 (5)
P1—C1—C5—Fe1113.5 (4)O2—Ti1—C22—C23129.6 (3)
C1—Fe1—C5—C4119.3 (4)O1—Ti1—C22—C23145.5 (3)
C2—Fe1—C5—C481.1 (3)C29—Ti1—C22—C237.0 (4)
C7—Fe1—C5—C4168.9 (5)C28—Ti1—C22—C2339.5 (4)
C10—Fe1—C5—C4112.3 (3)C24—Ti1—C22—C2337.3 (3)
C3—Fe1—C5—C437.2 (3)C21—Ti1—C22—C23115.3 (5)
C8—Fe1—C5—C435.2 (10)C25—Ti1—C22—C2378.0 (3)
C9—Fe1—C5—C470.9 (4)C27—Ti1—C22—C2373.4 (4)
C6—Fe1—C5—C4155.1 (3)C26—Ti1—C22—C2385.9 (5)
C2—Fe1—C5—C138.2 (3)C30—Ti1—C22—C235.2 (7)
C7—Fe1—C5—C149.6 (6)C21—C22—C23—C240.5 (6)
C10—Fe1—C5—C1128.3 (3)Ti1—C22—C23—C2464.5 (4)
C3—Fe1—C5—C182.1 (3)C21—C22—C23—Ti164.0 (3)
C8—Fe1—C5—C1154.5 (9)O2—Ti1—C23—C2438.8 (4)
C9—Fe1—C5—C1169.8 (3)O1—Ti1—C23—C24150.3 (3)
C6—Fe1—C5—C185.5 (3)C29—Ti1—C23—C2470.5 (3)
C4—Fe1—C5—C1119.3 (4)C28—Ti1—C23—C24103.7 (4)
C1—Fe1—C6—C10129.6 (4)C21—Ti1—C23—C2478.1 (4)
C5—Fe1—C6—C1085.8 (4)C25—Ti1—C23—C2437.2 (3)
C2—Fe1—C6—C10172.0 (3)C27—Ti1—C23—C24125.8 (3)
C7—Fe1—C6—C10119.3 (5)C26—Ti1—C23—C24108.3 (4)
C3—Fe1—C6—C10152.2 (8)C30—Ti1—C23—C2467.0 (4)
C8—Fe1—C6—C1080.7 (4)C22—Ti1—C23—C24115.5 (5)
C9—Fe1—C6—C1037.2 (4)O2—Ti1—C23—C2276.7 (4)
C4—Fe1—C6—C1049.3 (7)O1—Ti1—C23—C2234.9 (3)
C1—Fe1—C6—C7111.1 (4)C29—Ti1—C23—C22174.0 (4)
C5—Fe1—C6—C7154.9 (3)C28—Ti1—C23—C22140.9 (4)
C2—Fe1—C6—C768.7 (4)C24—Ti1—C23—C22115.5 (5)
C10—Fe1—C6—C7119.3 (5)C21—Ti1—C23—C2237.3 (3)
C3—Fe1—C6—C732.9 (11)C25—Ti1—C23—C2278.3 (3)
C8—Fe1—C6—C738.5 (4)C27—Ti1—C23—C22118.8 (3)
C9—Fe1—C6—C782.0 (4)C26—Ti1—C23—C22136.2 (3)
C4—Fe1—C6—C7168.5 (4)C30—Ti1—C23—C22177.6 (3)
C10—C6—C7—C80.2 (6)C22—C23—C24—C250.9 (6)
Fe1—C6—C7—C859.6 (4)Ti1—C23—C24—C2566.1 (4)
C10—C6—C7—Fe159.4 (4)C22—C23—C24—Ti165.2 (4)
C1—Fe1—C7—C686.9 (4)O2—Ti1—C24—C2538.3 (4)
C5—Fe1—C7—C652.5 (6)O1—Ti1—C24—C2573.9 (4)
C2—Fe1—C7—C6130.5 (3)C29—Ti1—C24—C25139.5 (4)
C10—Fe1—C7—C637.3 (3)C28—Ti1—C24—C25173.0 (4)
C3—Fe1—C7—C6170.7 (3)C21—Ti1—C24—C2536.6 (3)
C8—Fe1—C7—C6118.7 (5)C23—Ti1—C24—C25115.2 (5)
C9—Fe1—C7—C681.0 (4)C27—Ti1—C24—C25178.0 (3)
C4—Fe1—C7—C6158.2 (8)C26—Ti1—C24—C25138.2 (3)
C1—Fe1—C7—C8154.4 (4)C30—Ti1—C24—C25118.5 (3)
C5—Fe1—C7—C8171.1 (4)C22—Ti1—C24—C2577.7 (4)
C2—Fe1—C7—C8110.8 (4)O2—Ti1—C24—C23153.5 (3)
C10—Fe1—C7—C881.4 (4)O1—Ti1—C24—C2341.3 (4)
C3—Fe1—C7—C870.6 (4)C29—Ti1—C24—C23105.2 (3)
C9—Fe1—C7—C837.7 (4)C28—Ti1—C24—C2371.8 (4)
C6—Fe1—C7—C8118.7 (5)C21—Ti1—C24—C2378.7 (4)
C4—Fe1—C7—C839.5 (11)C25—Ti1—C24—C23115.2 (5)
C6—C7—C8—C90.1 (6)C27—Ti1—C24—C2366.8 (4)
Fe1—C7—C8—C960.0 (4)C26—Ti1—C24—C23106.6 (4)
C6—C7—C8—Fe160.2 (4)C30—Ti1—C24—C23126.3 (3)
C1—Fe1—C8—C9171.4 (4)C22—Ti1—C24—C2337.6 (3)
C5—Fe1—C8—C944.8 (11)C23—C24—C25—C211.9 (6)
C2—Fe1—C8—C9155.3 (3)Ti1—C24—C25—C2164.0 (4)
C7—Fe1—C8—C9118.4 (5)C23—C24—C25—Ti165.9 (4)
C10—Fe1—C8—C937.8 (3)C22—C21—C25—C242.2 (6)
C3—Fe1—C8—C9112.4 (4)Ti1—C21—C25—C2463.8 (4)
C6—Fe1—C8—C981.0 (4)C22—C21—C25—Ti166.1 (3)
C4—Fe1—C8—C972.9 (4)O2—Ti1—C25—C24143.4 (4)
C1—Fe1—C8—C753.0 (7)O1—Ti1—C25—C24128.4 (3)
C5—Fe1—C8—C7163.3 (8)C29—Ti1—C25—C2440.7 (4)
C2—Fe1—C8—C786.3 (4)C28—Ti1—C25—C248.1 (4)
C10—Fe1—C8—C780.6 (4)C21—Ti1—C25—C24117.0 (5)
C3—Fe1—C8—C7129.2 (4)C23—Ti1—C25—C2437.7 (3)
C9—Fe1—C8—C7118.4 (5)C27—Ti1—C25—C244.1 (6)
C6—Fe1—C8—C737.4 (4)C26—Ti1—C25—C2483.8 (5)
C4—Fe1—C8—C7168.7 (4)C30—Ti1—C25—C2474.1 (4)
C7—C8—C9—C100.0 (6)C22—Ti1—C25—C2479.4 (4)
Fe1—C8—C9—C1059.6 (3)O2—Ti1—C25—C2199.7 (3)
C7—C8—C9—Fe159.5 (4)O1—Ti1—C25—C2111.4 (3)
C1—Fe1—C9—C8161.0 (9)C29—Ti1—C25—C21157.6 (3)
C5—Fe1—C9—C8167.0 (4)C28—Ti1—C25—C21125.1 (3)
C2—Fe1—C9—C848.4 (6)C24—Ti1—C25—C21117.0 (5)
C7—Fe1—C9—C838.6 (4)C23—Ti1—C25—C2179.3 (3)
C10—Fe1—C9—C8118.8 (5)C27—Ti1—C25—C21121.1 (4)
C3—Fe1—C9—C884.3 (4)C26—Ti1—C25—C21159.3 (4)
C6—Fe1—C9—C882.0 (4)C30—Ti1—C25—C21168.9 (3)
C4—Fe1—C9—C8126.8 (4)C22—Ti1—C25—C2137.6 (3)
C1—Fe1—C9—C1042.2 (11)O2—Ti1—C26—C27170.2 (3)
C5—Fe1—C9—C1074.2 (4)O1—Ti1—C26—C2777.3 (3)
C2—Fe1—C9—C10167.2 (4)C29—Ti1—C26—C2778.5 (3)
C7—Fe1—C9—C1080.1 (4)C28—Ti1—C26—C2737.0 (3)
C3—Fe1—C9—C10157.0 (3)C24—Ti1—C26—C2780.1 (4)
C8—Fe1—C9—C10118.8 (5)C21—Ti1—C26—C27121.6 (9)
C6—Fe1—C9—C1036.8 (4)C23—Ti1—C26—C2731.6 (4)
C4—Fe1—C9—C10114.4 (4)C25—Ti1—C26—C27130.9 (4)
C7—C6—C10—C90.2 (6)C30—Ti1—C26—C27115.6 (5)
Fe1—C6—C10—C959.5 (3)C22—Ti1—C26—C2720.1 (5)
C7—C6—C10—Fe159.3 (4)O2—Ti1—C26—C3074.2 (3)
C8—C9—C10—C60.1 (6)O1—Ti1—C26—C30167.1 (3)
Fe1—C9—C10—C659.7 (4)C29—Ti1—C26—C3037.1 (3)
C8—C9—C10—Fe159.6 (4)C28—Ti1—C26—C3078.7 (3)
C1—Fe1—C10—C671.0 (5)C24—Ti1—C26—C3035.5 (4)
C5—Fe1—C10—C6112.9 (4)C21—Ti1—C26—C30122.8 (9)
C2—Fe1—C10—C629.7 (13)C23—Ti1—C26—C3084.1 (4)
C7—Fe1—C10—C637.5 (4)C25—Ti1—C26—C3015.3 (5)
C3—Fe1—C10—C6166.8 (5)C27—Ti1—C26—C30115.6 (5)
C8—Fe1—C10—C682.3 (4)C22—Ti1—C26—C30135.8 (4)
C9—Fe1—C10—C6120.0 (5)C30—C26—C27—C280.7 (6)
C4—Fe1—C10—C6156.5 (4)Ti1—C26—C27—C2864.2 (4)
C1—Fe1—C10—C9169.0 (3)C30—C26—C27—Ti165.0 (3)
C5—Fe1—C10—C9127.1 (3)O2—Ti1—C27—C28127.2 (3)
C2—Fe1—C10—C9149.7 (10)O1—Ti1—C27—C28144.7 (3)
C7—Fe1—C10—C982.5 (4)C29—Ti1—C27—C2837.5 (3)
C3—Fe1—C10—C946.8 (6)C24—Ti1—C27—C288.9 (4)
C8—Fe1—C10—C937.7 (4)C21—Ti1—C27—C2885.1 (5)
C6—Fe1—C10—C9120.0 (5)C23—Ti1—C27—C2841.0 (4)
C4—Fe1—C10—C983.5 (4)C25—Ti1—C27—C286.2 (6)
O2—P2—C11—C12154.8 (4)C26—Ti1—C27—C28116.1 (5)
S4—P2—C11—C1220.8 (5)C30—Ti1—C27—C2878.7 (4)
S2—P2—C11—C1291.9 (4)C22—Ti1—C27—C2875.0 (4)
O2—P2—C11—C1518.9 (5)O2—Ti1—C27—C2611.0 (4)
S4—P2—C11—C15152.9 (4)O1—Ti1—C27—C2699.2 (3)
S2—P2—C11—C1594.4 (4)C29—Ti1—C27—C2678.6 (4)
O2—P2—C11—Fe268.2 (3)C28—Ti1—C27—C26116.1 (5)
S4—P2—C11—Fe265.8 (3)C24—Ti1—C27—C26125.0 (3)
S2—P2—C11—Fe2178.5 (2)C21—Ti1—C27—C26158.8 (4)
C18—Fe2—C11—C1247.8 (6)C23—Ti1—C27—C26157.2 (3)
C17—Fe2—C11—C1282.8 (4)C25—Ti1—C27—C26122.3 (5)
C16—Fe2—C11—C12126.5 (4)C30—Ti1—C27—C2637.4 (3)
C15—Fe2—C11—C12117.7 (4)C22—Ti1—C27—C26168.8 (3)
C19—Fe2—C11—C12160.8 (9)C26—C27—C28—C290.2 (6)
C20—Fe2—C11—C12167.1 (3)Ti1—C27—C28—C2964.8 (4)
C13—Fe2—C11—C1237.2 (3)C26—C27—C28—Ti165.0 (3)
C14—Fe2—C11—C1280.9 (3)O2—Ti1—C28—C2775.3 (4)
C18—Fe2—C11—C15165.4 (5)O1—Ti1—C28—C2737.0 (4)
C17—Fe2—C11—C15159.6 (4)C29—Ti1—C28—C27115.7 (5)
C12—Fe2—C11—C15117.7 (4)C24—Ti1—C28—C27172.4 (3)
C16—Fe2—C11—C15115.8 (4)C21—Ti1—C28—C27137.0 (3)
C19—Fe2—C11—C1543.1 (11)C23—Ti1—C28—C27139.2 (4)
C20—Fe2—C11—C1575.3 (4)C25—Ti1—C28—C27176.9 (3)
C13—Fe2—C11—C1580.4 (3)C26—Ti1—C28—C2736.9 (3)
C14—Fe2—C11—C1536.8 (3)C30—Ti1—C28—C2778.1 (4)
C18—Fe2—C11—P273.0 (6)C22—Ti1—C28—C27117.5 (3)
C17—Fe2—C11—P237.9 (4)O2—Ti1—C28—C2940.4 (4)
C12—Fe2—C11—P2120.7 (4)O1—Ti1—C28—C29152.7 (3)
C16—Fe2—C11—P25.8 (4)C24—Ti1—C28—C2971.9 (4)
C15—Fe2—C11—P2121.6 (4)C21—Ti1—C28—C29107.2 (4)
C19—Fe2—C11—P278.5 (10)C23—Ti1—C28—C29105.1 (4)
C20—Fe2—C11—P246.4 (4)C25—Ti1—C28—C2967.3 (4)
C13—Fe2—C11—P2157.9 (3)C27—Ti1—C28—C29115.7 (5)
C14—Fe2—C11—P2158.4 (3)C26—Ti1—C28—C2978.9 (4)
C15—C11—C12—C130.3 (5)C30—Ti1—C28—C2937.6 (3)
P2—C11—C12—C13175.1 (3)C22—Ti1—C28—C29126.8 (3)
Fe2—C11—C12—C1359.9 (3)C27—C28—C29—C301.1 (6)
C15—C11—C12—Fe259.6 (3)Ti1—C28—C29—C3066.8 (4)
P2—C11—C12—Fe2115.2 (4)C27—C28—C29—Ti165.7 (4)
C18—Fe2—C12—C1384.0 (4)O2—Ti1—C29—C3036.1 (4)
C17—Fe2—C12—C13126.6 (4)O1—Ti1—C29—C3074.5 (4)
C16—Fe2—C12—C13165.4 (4)C28—Ti1—C29—C30114.7 (5)
C11—Fe2—C12—C13119.9 (4)C24—Ti1—C29—C30141.8 (4)
C15—Fe2—C12—C1380.6 (3)C21—Ti1—C29—C30137.2 (4)
C19—Fe2—C12—C1352.5 (6)C23—Ti1—C29—C30174.7 (4)
C20—Fe2—C12—C13173.3 (10)C25—Ti1—C29—C30119.9 (4)
C14—Fe2—C12—C1337.5 (3)C27—Ti1—C29—C3077.8 (4)
C18—Fe2—C12—C11156.1 (3)C26—Ti1—C29—C3037.1 (3)
C17—Fe2—C12—C11113.5 (4)C22—Ti1—C29—C30178.7 (3)
C16—Fe2—C12—C1174.7 (4)O2—Ti1—C29—C28150.8 (3)
C15—Fe2—C12—C1139.3 (3)O1—Ti1—C29—C2840.2 (5)
C19—Fe2—C12—C11172.4 (4)C24—Ti1—C29—C28103.5 (4)
C20—Fe2—C12—C1153.4 (11)C21—Ti1—C29—C28108.1 (4)
C13—Fe2—C12—C11119.9 (4)C23—Ti1—C29—C2870.6 (4)
C14—Fe2—C12—C1182.4 (3)C25—Ti1—C29—C28125.4 (3)
C11—C12—C13—C140.1 (5)C27—Ti1—C29—C2836.9 (3)
Fe2—C12—C13—C1459.4 (3)C26—Ti1—C29—C2877.6 (4)
C11—C12—C13—Fe259.2 (3)C30—Ti1—C29—C28114.7 (5)
C18—Fe2—C13—C12111.7 (4)C22—Ti1—C29—C2866.6 (4)
C17—Fe2—C13—C1271.4 (4)C28—C29—C30—C261.5 (6)
C16—Fe2—C13—C1248.6 (10)Ti1—C29—C30—C2664.3 (3)
C11—Fe2—C13—C1237.7 (3)C28—C29—C30—Ti165.9 (4)
C15—Fe2—C13—C1282.8 (3)C27—C26—C30—C291.4 (6)
C19—Fe2—C13—C12153.3 (3)Ti1—C26—C30—C2963.4 (3)
C20—Fe2—C13—C12177.0 (4)C27—C26—C30—Ti164.8 (3)
C14—Fe2—C13—C12119.6 (4)O2—Ti1—C30—C29144.1 (4)
C18—Fe2—C13—C14128.7 (3)O1—Ti1—C30—C29131.0 (3)
C17—Fe2—C13—C14169.0 (3)C28—Ti1—C30—C2938.0 (3)
C12—Fe2—C13—C14119.6 (4)C24—Ti1—C30—C2938.6 (4)
C16—Fe2—C13—C14168.1 (9)C21—Ti1—C30—C2984.9 (5)
C11—Fe2—C13—C1481.9 (3)C23—Ti1—C30—C296.2 (4)
C15—Fe2—C13—C1436.8 (3)C25—Ti1—C30—C2972.3 (4)
C19—Fe2—C13—C1487.1 (3)C27—Ti1—C30—C2978.9 (4)
C20—Fe2—C13—C1457.5 (5)C26—Ti1—C30—C29116.0 (5)
C12—C13—C14—C150.5 (5)C22—Ti1—C30—C292.7 (7)
Fe2—C13—C14—C1557.9 (3)O2—Ti1—C30—C26100.0 (3)
C12—C13—C14—Fe258.4 (3)O1—Ti1—C30—C2615.0 (4)
C18—Fe2—C14—C15170.3 (3)C29—Ti1—C30—C26116.0 (5)
C17—Fe2—C14—C15154.2 (8)C28—Ti1—C30—C2678.0 (3)
C12—Fe2—C14—C1582.7 (3)C24—Ti1—C30—C26154.6 (3)
C16—Fe2—C14—C1552.6 (6)C21—Ti1—C30—C26159.1 (4)
C11—Fe2—C14—C1538.4 (3)C23—Ti1—C30—C26122.2 (3)
C19—Fe2—C14—C15129.4 (3)C25—Ti1—C30—C26171.8 (3)
C20—Fe2—C14—C1587.5 (3)C27—Ti1—C30—C2637.0 (3)
C13—Fe2—C14—C15120.2 (4)C22—Ti1—C30—C26118.7 (5)
C18—Fe2—C14—C1369.5 (4)C34—O3—C31—C3228.7 (11)
C17—Fe2—C14—C1334.0 (9)O3—C31—C32—C3325.5 (12)
C12—Fe2—C14—C1337.5 (3)C31—C32—C33—C3411.7 (10)
C16—Fe2—C14—C13172.8 (5)C32—C33—C34—O36.1 (9)
C11—Fe2—C14—C1381.8 (3)C31—O3—C34—C3321.5 (10)
C15—Fe2—C14—C13120.2 (4)C38—O4—C35—C3622.7 (12)
C19—Fe2—C14—C13110.3 (3)O4—C35—C36—C377.3 (11)
C20—Fe2—C14—C13152.3 (3)C35—C36—C37—C3810.6 (11)
C13—C14—C15—C110.7 (5)C35—O4—C38—C3729.3 (11)
Fe2—C14—C15—C1158.9 (3)C36—C37—C38—O424.8 (11)
C13—C14—C15—Fe258.1 (3)C38F—O4F—C35F—C36F22 (3)
C12—C11—C15—C140.6 (5)O4F—C35F—C36F—C37F9 (3)
P2—C11—C15—C14175.4 (4)C35F—C36F—C37F—C38F35 (3)
Fe2—C11—C15—C1460.2 (3)C36F—C37F—C38F—O4F50 (2)
C12—C11—C15—Fe259.6 (3)C35F—O4F—C38F—C37F48 (2)
P2—C11—C15—Fe2115.1 (4)C42—O5—C39—C4020.0 (18)
C18—Fe2—C15—C1431.6 (10)O5—C39—C40—C4131 (2)
C17—Fe2—C15—C14164.2 (6)C39—C40—C41—C4228 (2)
C12—Fe2—C15—C1481.1 (3)C40—C41—C42—O517 (2)
C16—Fe2—C15—C14156.2 (3)C39—O5—C42—C410.3 (17)
C11—Fe2—C15—C14119.7 (4)C46—O6—C43—C4417 (3)
C19—Fe2—C15—C1470.6 (4)O6—C43—C44—C4522 (3)
C20—Fe2—C15—C14112.0 (3)C43—C44—C45—C4656 (3)
C13—Fe2—C15—C1437.3 (3)C44—C45—C46—O665.3 (16)
C18—Fe2—C15—C11151.3 (8)C43—O6—C46—C4560 (2)

Experimental details

Crystal data
Chemical formula[Fe2Ti(C5H5)4(C10H8O2P2S4)]·3C4H8O
Mr986.62
Crystal system, space groupOrthorhombic, P21212
Temperature (K)130
a, b, c (Å)15.9784 (3), 30.6984 (8), 8.7072 (2)
V3)4270.98 (17)
Z4
Radiation typeMo Kα
µ (mm1)1.17
Crystal size (mm)0.35 × 0.2 × 0.03
Data collection
DiffractometerOxford Diffraction Xcalibur Sapphire3 Gemini
Absorption correctionMulti-scan
(CrysAlis PRO; Oxford Diffraction, 2009)
Tmin, Tmax0.944, 1
No. of measured, independent and
observed [I > 2σ(I)] reflections
48502, 8729, 7146
Rint0.056
(sin θ/λ)max1)0.625
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.048, 0.105, 1.01
No. of reflections8729
No. of parameters481
No. of restraints70
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.66, 0.65
Absolute structureFlack (1983), 3819 Friedel pairs
Absolute structure parameter0.122 (19)

Computer programs: CrysAlis PRO (Oxford Diffraction, 2009), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 2005), WinGX (Farrugia, 1999).

 

References

First citationBrandenburg, K. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.  Google Scholar
First citationFarrugia, L. J. (1999). J. Appl. Cryst. 32, 837–838.  CrossRef CAS IUCr Journals Google Scholar
First citationFlack, H. D. (1983). Acta Cryst. A39, 876–881.  CrossRef CAS Web of Science IUCr Journals Google Scholar
First citationOxford Diffraction (2009). CrysAlis PRO. Oxford Diffraction Ltd, Yarnton, England.  Google Scholar
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
First citationZank, G. A. & Rauchfuss, T. (1984). Organometallics, 3, 1191–1199.  CSD CrossRef CAS Web of Science Google Scholar
First citationZank, G. A. & Rauchfuss, T. (1985). Inorg. Chem. 25, 1431–1435.  CSD CrossRef Web of Science Google Scholar

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