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The title compound, [Ti(CF3O3S)2(C14H15NO2S)(C4H8O)], contains a unique ligand system in which the Ti ion is bound to the N and O atoms of a 2-p-toluene­sulfon­amide ligand, which is linked by an ethyl group to a coordinated cyclo­penta­diene moiety. The distorted octahedral geometry about the Ti ion is completed by two tri­fluoro­methane­sulfonate ligands and a tetra­hydro­furan mol­ecule. Comparison with related compounds shows that both the Ti-N and Ti-O bonds of the sulfon­amide, although longer than normal values, indicate significant bonding interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100020515/ta1308sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100020515/ta1308Isup2.hkl
Contains datablock I

CCDC reference: 163884

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996) and SADABS (Sheldrick, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: WinGX (Farrugia, 1999) and ORTEP-3 for Windows (Farrugia, 1997), based on ORTEPII (Johnson, 1976).

{N-[2-(η5-cyclopentadienyl)ethyl]-4-toluenesulfonamido-N,O} (tetrahydrofuran-O)bis(trifluoromethanesulfonato-O)titanium(II) top
Crystal data top
[Ti(CF3O3S)2(C4H8O)(C14H15NO2S)]F(000) = 1384
Mr = 679.47Dx = 1.666 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 20.674 (7) ÅCell parameters from 8118 reflections
b = 7.653 (2) Åθ = 2.5–26.2°
c = 19.211 (6) ŵ = 0.64 mm1
β = 116.939 (4)°T = 168 K
V = 2709.6 (15) Å3Block, yellow
Z = 40.60 × 0.46 × 0.40 mm
Data collection top
Siemens SMART CCD area-detector
diffractometer
5499 independent reflections
Radiation source: fine-focus sealed tube3496 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.089
Detector resolution: 8.192 pixels mm-1θmax = 26.4°, θmin = 2.1°
φ and ω scansh = 2525
Absorption correction: multi-scan
(Blessing, 1995)
k = 69
Tmin = 0.465, Tmax = 0.775l = 2323
33169 measured reflections
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)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.120H-atom parameters constrained
S = 0.96 w = 1/[σ2(Fo2) + (0.070P)2]
where P = (Fo2 + 2Fc2)/3
5499 reflections(Δ/σ)max = 0.006
362 parametersΔρmax = 0.56 e Å3
0 restraintsΔρmin = 0.61 e Å3
Special details top

Experimental. Crystal decay was monitored by repeating the initial 10 frames at the end of the data collection and analysing duplicate reflections.

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
Ti10.19750 (3)0.91652 (7)0.26340 (3)0.02001 (16)
S10.27002 (4)1.12940 (11)0.20217 (5)0.0224 (2)
S20.04384 (4)1.17257 (11)0.16909 (5)0.0241 (2)
S30.32987 (5)0.81034 (14)0.44120 (5)0.0389 (3)
O10.23536 (12)1.2434 (3)0.13644 (13)0.0301 (5)
O20.26288 (11)1.1652 (3)0.27405 (12)0.0254 (5)
O30.11895 (11)1.1037 (3)0.20165 (13)0.0267 (5)
O40.03892 (13)1.3234 (3)0.21030 (14)0.0366 (6)
O50.01109 (12)1.0415 (3)0.14941 (14)0.0361 (6)
O60.29812 (12)0.8581 (3)0.35731 (13)0.0292 (5)
O70.36277 (18)0.9541 (4)0.49175 (16)0.0708 (10)
O80.28477 (17)0.6958 (5)0.45916 (18)0.0731 (10)
O90.18276 (12)1.0355 (3)0.35697 (12)0.0265 (5)
F10.04941 (12)1.1340 (3)0.03568 (12)0.0435 (6)
F20.07159 (12)1.3933 (3)0.08131 (12)0.0414 (5)
F30.03809 (11)1.2956 (3)0.03017 (12)0.0526 (6)
F40.45266 (16)0.7602 (5)0.43495 (19)0.0974 (11)
F50.38306 (18)0.5406 (4)0.40171 (19)0.1015 (12)
F60.44204 (15)0.6124 (4)0.52315 (15)0.0757 (9)
N10.23695 (14)0.9366 (3)0.18636 (14)0.0223 (6)
C10.36338 (17)1.1208 (4)0.22727 (19)0.0247 (7)
C20.38450 (19)1.1408 (5)0.1678 (2)0.0354 (9)
H20.34941.15870.11520.042*
C30.4575 (2)1.1340 (5)0.1875 (2)0.0408 (9)
H30.47221.14550.14750.049*
C40.50998 (19)1.1109 (5)0.2640 (2)0.0369 (9)
C50.4875 (2)1.0887 (5)0.3219 (2)0.0393 (9)
H50.52271.06950.37440.047*
C60.41441 (18)1.0944 (5)0.3039 (2)0.0347 (9)
H60.39971.08040.34380.042*
C70.5899 (2)1.1106 (6)0.2851 (3)0.0541 (12)
H7A0.59901.02690.25190.081*
H7B0.61811.07710.34000.081*
H7C0.60451.22780.27710.081*
C80.22006 (18)0.8411 (4)0.11286 (19)0.0277 (8)
H8A0.26120.84710.09990.033*
H8B0.17620.88970.06880.033*
C90.20710 (19)0.6542 (4)0.1306 (2)0.0320 (8)
H9A0.17550.59240.08160.038*
H9B0.25380.59060.15650.038*
C100.17103 (18)0.6613 (4)0.18390 (19)0.0265 (8)
C110.10399 (17)0.7457 (4)0.1670 (2)0.0262 (7)
H110.07180.79720.11860.031*
C120.09401 (19)0.7392 (4)0.2347 (2)0.0296 (8)
H120.05340.78430.23950.036*
C130.15406 (19)0.6552 (4)0.2943 (2)0.0318 (8)
H130.16180.63520.34630.038*
C140.20110 (19)0.6059 (4)0.2619 (2)0.0306 (8)
H140.24570.54510.28880.037*
C150.2136 (2)1.2082 (5)0.3870 (2)0.0373 (9)
H15A0.19221.29810.34570.045*
H15B0.26691.20740.40640.045*
C160.1946 (3)1.2434 (6)0.4522 (3)0.0688 (16)
H16A0.19041.37050.45900.083*
H16B0.23151.19360.50200.083*
C170.1229 (2)1.1542 (6)0.4263 (3)0.0529 (12)
H17A0.11411.12460.47150.064*
H17B0.08271.22840.38960.064*
C180.1305 (2)0.9940 (6)0.3871 (2)0.0486 (11)
H18A0.14860.89580.42460.058*
H18B0.08310.96040.34380.058*
C190.03139 (18)1.2536 (4)0.07416 (19)0.0275 (8)
C200.4062 (3)0.6738 (7)0.4509 (3)0.0552 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ti10.0201 (3)0.0217 (3)0.0217 (3)0.0002 (2)0.0125 (2)0.0000 (2)
S10.0216 (4)0.0247 (5)0.0254 (4)0.0008 (3)0.0147 (3)0.0003 (3)
S20.0213 (4)0.0309 (5)0.0244 (4)0.0022 (3)0.0142 (3)0.0027 (4)
S30.0332 (5)0.0559 (7)0.0276 (5)0.0131 (5)0.0136 (4)0.0090 (4)
O10.0306 (13)0.0315 (14)0.0330 (13)0.0032 (11)0.0185 (11)0.0078 (11)
O20.0279 (12)0.0286 (13)0.0261 (12)0.0031 (10)0.0177 (10)0.0026 (10)
O30.0206 (11)0.0285 (13)0.0322 (13)0.0033 (10)0.0130 (10)0.0048 (10)
O40.0392 (15)0.0411 (16)0.0390 (14)0.0080 (12)0.0260 (12)0.0040 (12)
O50.0236 (13)0.0388 (15)0.0476 (16)0.0039 (11)0.0175 (12)0.0077 (12)
O60.0245 (12)0.0336 (14)0.0308 (13)0.0025 (10)0.0137 (10)0.0052 (11)
O70.066 (2)0.080 (2)0.0367 (17)0.0223 (18)0.0021 (15)0.0153 (16)
O80.0523 (19)0.113 (3)0.061 (2)0.0055 (19)0.0321 (16)0.046 (2)
O90.0322 (13)0.0288 (13)0.0280 (12)0.0041 (10)0.0219 (11)0.0035 (10)
F10.0644 (15)0.0416 (13)0.0377 (12)0.0106 (11)0.0347 (11)0.0116 (10)
F20.0586 (14)0.0325 (12)0.0411 (12)0.0152 (11)0.0295 (11)0.0010 (10)
F30.0349 (13)0.0757 (17)0.0368 (12)0.0096 (12)0.0072 (10)0.0185 (12)
F40.0544 (18)0.145 (3)0.109 (2)0.0409 (19)0.0513 (18)0.053 (2)
F50.104 (3)0.087 (2)0.087 (2)0.055 (2)0.0190 (19)0.0116 (19)
F60.0688 (18)0.092 (2)0.0541 (16)0.0432 (16)0.0170 (14)0.0321 (15)
N10.0225 (14)0.0266 (16)0.0222 (14)0.0025 (12)0.0140 (12)0.0017 (11)
C10.0230 (17)0.0260 (19)0.0298 (18)0.0029 (14)0.0160 (14)0.0022 (14)
C20.0309 (19)0.048 (2)0.032 (2)0.0051 (17)0.0178 (16)0.0006 (17)
C30.036 (2)0.051 (3)0.050 (2)0.0035 (19)0.0326 (19)0.0026 (19)
C40.0268 (19)0.033 (2)0.057 (3)0.0020 (16)0.0245 (19)0.0034 (18)
C50.028 (2)0.051 (2)0.037 (2)0.0020 (18)0.0131 (17)0.0026 (19)
C60.0293 (19)0.045 (2)0.0322 (19)0.0041 (17)0.0161 (16)0.0001 (17)
C70.031 (2)0.061 (3)0.077 (3)0.002 (2)0.029 (2)0.002 (2)
C80.0251 (17)0.033 (2)0.0293 (18)0.0027 (15)0.0163 (15)0.0054 (15)
C90.0327 (19)0.030 (2)0.041 (2)0.0067 (16)0.0235 (17)0.0117 (16)
C100.0293 (18)0.0189 (18)0.036 (2)0.0062 (14)0.0184 (16)0.0073 (14)
C110.0245 (18)0.0260 (19)0.0309 (18)0.0065 (14)0.0151 (15)0.0059 (15)
C120.0302 (19)0.0256 (19)0.042 (2)0.0069 (15)0.0247 (17)0.0045 (16)
C130.040 (2)0.0255 (19)0.036 (2)0.0083 (16)0.0225 (17)0.0010 (16)
C140.0339 (19)0.0209 (18)0.039 (2)0.0001 (15)0.0185 (16)0.0011 (16)
C150.057 (2)0.030 (2)0.037 (2)0.0094 (18)0.0325 (19)0.0094 (16)
C160.119 (5)0.056 (3)0.070 (3)0.032 (3)0.076 (3)0.029 (3)
C170.066 (3)0.060 (3)0.054 (3)0.012 (2)0.045 (2)0.001 (2)
C180.053 (3)0.059 (3)0.061 (3)0.020 (2)0.050 (2)0.023 (2)
C190.0290 (19)0.0276 (19)0.0242 (17)0.0008 (15)0.0105 (15)0.0013 (15)
C200.051 (3)0.065 (3)0.046 (3)0.022 (2)0.019 (2)0.013 (2)
Geometric parameters (Å, º) top
Ti1—N11.993 (3)F1—C191.331 (4)
Ti1—O32.086 (2)F2—C191.323 (4)
Ti1—O62.093 (2)F3—C191.335 (4)
Ti1—O92.156 (2)F4—C201.311 (5)
Ti1—O22.289 (2)F5—C201.323 (5)
Ti1—C112.373 (3)F6—C201.329 (5)
Ti1—C132.375 (3)N1—C81.484 (4)
Ti1—C122.378 (3)C1—C61.383 (5)
Ti1—C142.379 (3)C1—C21.404 (5)
Ti1—C102.385 (3)C2—C31.380 (5)
Ti1—S12.8078 (11)C3—C41.387 (5)
S1—O11.431 (2)C4—C51.396 (5)
S1—O21.479 (2)C4—C71.513 (5)
S1—N11.597 (3)C5—C61.390 (5)
S1—C11.766 (3)C8—C91.522 (5)
S2—O41.429 (2)C9—C101.516 (4)
S2—O51.432 (2)C10—C141.403 (5)
S2—O31.483 (2)C10—C111.427 (5)
S2—C191.831 (3)C11—C121.408 (5)
S3—O71.420 (3)C12—C131.406 (5)
S3—O81.431 (3)C13—C141.422 (5)
S3—O61.484 (2)C15—C161.498 (5)
S3—C201.831 (5)C16—C171.498 (6)
O9—C151.467 (4)C17—C181.485 (5)
O9—C181.472 (4)
N1—Ti1—O389.99 (10)O4—S2—C19105.37 (15)
N1—Ti1—O694.31 (10)O5—S2—C19103.73 (15)
O3—Ti1—O6148.26 (9)O3—S2—C19100.84 (14)
N1—Ti1—O9147.83 (10)O7—S3—O8118.2 (2)
O3—Ti1—O979.42 (9)O7—S3—O6113.01 (18)
O6—Ti1—O980.35 (9)O8—S3—O6113.37 (17)
N1—Ti1—O265.09 (9)O7—S3—C20104.4 (2)
O3—Ti1—O275.86 (9)O8—S3—C20104.6 (2)
O6—Ti1—O277.56 (9)O6—S3—C20100.81 (17)
O9—Ti1—O282.82 (8)S1—O2—Ti193.84 (11)
N1—Ti1—C1185.72 (11)S2—O3—Ti1151.67 (14)
O3—Ti1—C1177.61 (11)S3—O6—Ti1140.03 (14)
O6—Ti1—C11134.04 (11)C15—O9—C18107.8 (2)
O9—Ti1—C11120.69 (10)C15—O9—Ti1120.49 (18)
O2—Ti1—C11140.07 (10)C18—O9—Ti1130.0 (2)
N1—Ti1—C13125.34 (12)C8—N1—S1122.1 (2)
O3—Ti1—C13115.81 (11)C8—N1—Ti1132.0 (2)
O6—Ti1—C1386.88 (11)S1—N1—Ti1102.35 (13)
O9—Ti1—C1386.29 (11)C6—C1—C2120.9 (3)
O2—Ti1—C13162.28 (10)C6—C1—S1120.5 (3)
C11—Ti1—C1357.63 (12)C2—C1—S1118.6 (3)
N1—Ti1—C12120.00 (11)C3—C2—C1118.5 (3)
O3—Ti1—C1282.72 (11)C2—C3—C4121.9 (3)
O6—Ti1—C12121.08 (11)C3—C4—C5118.4 (3)
O9—Ti1—C1288.95 (10)C3—C4—C7121.3 (4)
O2—Ti1—C12158.11 (10)C5—C4—C7120.2 (4)
C11—Ti1—C1234.49 (11)C6—C5—C4121.0 (3)
C13—Ti1—C1234.41 (12)C1—C6—C5119.2 (3)
N1—Ti1—C1492.44 (12)N1—C8—C9103.8 (3)
O3—Ti1—C14134.43 (11)C10—C9—C8107.9 (3)
O6—Ti1—C1476.85 (11)C14—C10—C11107.2 (3)
O9—Ti1—C14116.67 (11)C14—C10—C9126.5 (3)
O2—Ti1—C14144.24 (11)C11—C10—C9125.9 (3)
C11—Ti1—C1457.26 (12)C14—C10—Ti172.63 (19)
C13—Ti1—C1434.80 (12)C11—C10—Ti172.09 (18)
C12—Ti1—C1457.10 (12)C9—C10—Ti1114.9 (2)
N1—Ti1—C1068.90 (11)C12—C11—C10107.9 (3)
O3—Ti1—C10107.74 (11)C12—C11—Ti172.94 (19)
O6—Ti1—C10103.12 (11)C10—C11—Ti173.02 (18)
O9—Ti1—C10143.27 (10)C13—C12—C11108.8 (3)
O2—Ti1—C10133.87 (10)C13—C12—Ti172.68 (19)
C11—Ti1—C1034.89 (11)C11—C12—Ti172.58 (18)
C13—Ti1—C1057.81 (12)C12—C13—C14107.0 (3)
C12—Ti1—C1057.53 (11)C12—C13—Ti172.92 (19)
C14—Ti1—C1034.26 (11)C14—C13—Ti172.77 (19)
N1—Ti1—S133.75 (8)C10—C14—C13109.1 (3)
O3—Ti1—S177.82 (7)C10—C14—Ti173.11 (19)
O6—Ti1—S188.52 (7)C13—C14—Ti172.43 (19)
O9—Ti1—S1114.09 (7)O9—C15—C16105.0 (3)
O2—Ti1—S131.72 (5)C15—C16—C17103.6 (3)
C11—Ti1—S1113.16 (9)C18—C17—C16103.1 (3)
C13—Ti1—S1158.02 (9)O9—C18—C17106.7 (3)
C12—Ti1—S1146.03 (9)F2—C19—F1107.0 (3)
C14—Ti1—S1123.32 (9)F2—C19—F3108.4 (3)
C10—Ti1—S1102.60 (8)F1—C19—F3107.8 (3)
O1—S1—O2119.25 (14)F2—C19—S2111.8 (2)
O1—S1—N1113.29 (14)F1—C19—S2111.8 (2)
O2—S1—N197.68 (13)F3—C19—S2109.7 (2)
O1—S1—C1108.18 (15)F4—C20—F5106.8 (4)
O2—S1—C1108.12 (14)F4—C20—F6107.5 (4)
N1—S1—C1109.76 (15)F5—C20—F6108.9 (4)
O4—S2—O5117.72 (15)F4—C20—S3112.2 (3)
O4—S2—O3112.15 (14)F5—C20—S3110.6 (3)
O5—S2—O3114.60 (14)F6—C20—S3110.8 (3)
O1—S1—O2—Ti1114.12 (13)N1—Ti1—C10—C97.5 (2)
N1—S1—O2—Ti18.07 (12)O3—Ti1—C10—C990.4 (3)
C1—S1—O2—Ti1121.85 (13)O6—Ti1—C10—C982.1 (3)
N1—Ti1—O2—S17.06 (11)O9—Ti1—C10—C9173.5 (2)
O3—Ti1—O2—S189.65 (11)O2—Ti1—C10—C93.2 (3)
O6—Ti1—O2—S1107.86 (12)C11—Ti1—C10—C9122.0 (3)
O9—Ti1—O2—S1170.49 (12)C13—Ti1—C10—C9159.8 (3)
C11—Ti1—O2—S139.87 (19)C12—Ti1—C10—C9159.3 (3)
C13—Ti1—O2—S1137.0 (3)C14—Ti1—C10—C9122.8 (3)
C12—Ti1—O2—S1101.8 (3)S1—Ti1—C10—C99.4 (3)
C14—Ti1—O2—S162.7 (2)C14—C10—C11—C120.4 (4)
C10—Ti1—O2—S111.52 (18)C9—C10—C11—C12173.3 (3)
O4—S2—O3—Ti1108.6 (3)Ti1—C10—C11—C1265.1 (2)
O5—S2—O3—Ti129.0 (4)C14—C10—C11—Ti164.7 (2)
C19—S2—O3—Ti1139.7 (3)C9—C10—C11—Ti1108.2 (3)
N1—Ti1—O3—S2139.7 (3)N1—Ti1—C11—C12173.9 (2)
O6—Ti1—O3—S2122.0 (3)O3—Ti1—C11—C1295.2 (2)
O9—Ti1—O3—S270.8 (3)O6—Ti1—C11—C1282.0 (2)
O2—Ti1—O3—S2156.0 (3)O9—Ti1—C11—C1225.6 (2)
C11—Ti1—O3—S254.1 (3)O2—Ti1—C11—C12144.50 (19)
C13—Ti1—O3—S29.8 (3)C13—Ti1—C11—C1236.6 (2)
C12—Ti1—O3—S219.5 (3)C14—Ti1—C11—C1278.2 (2)
C14—Ti1—O3—S246.3 (4)C10—Ti1—C11—C12115.5 (3)
C10—Ti1—O3—S272.0 (3)S1—Ti1—C11—C12166.00 (17)
S1—Ti1—O3—S2171.5 (3)N1—Ti1—C11—C1058.41 (19)
O7—S3—O6—Ti1100.3 (3)O3—Ti1—C11—C10149.3 (2)
O8—S3—O6—Ti137.7 (3)O6—Ti1—C11—C1033.5 (2)
C20—S3—O6—Ti1148.9 (3)O9—Ti1—C11—C10141.08 (18)
N1—Ti1—O6—S3176.0 (2)O2—Ti1—C11—C10100.0 (2)
O3—Ti1—O6—S387.0 (3)C13—Ti1—C11—C1078.8 (2)
O9—Ti1—O6—S336.0 (2)C12—Ti1—C11—C10115.5 (3)
O2—Ti1—O6—S3120.7 (2)C14—Ti1—C11—C1037.26 (19)
C11—Ti1—O6—S387.8 (3)S1—Ti1—C11—C1078.54 (19)
C13—Ti1—O6—S350.8 (2)C10—C11—C12—C131.1 (4)
C12—Ti1—O6—S346.9 (3)Ti1—C11—C12—C1364.1 (2)
C14—Ti1—O6—S384.5 (2)C10—C11—C12—Ti165.2 (2)
C10—Ti1—O6—S3106.7 (2)N1—Ti1—C12—C13109.8 (2)
S1—Ti1—O6—S3150.7 (2)O3—Ti1—C12—C13164.4 (2)
N1—Ti1—O9—C152.6 (3)O6—Ti1—C12—C136.9 (2)
O3—Ti1—O9—C1575.4 (2)O9—Ti1—C12—C1385.0 (2)
O6—Ti1—O9—C1580.1 (2)O2—Ti1—C12—C13152.6 (2)
O2—Ti1—O9—C151.5 (2)C11—Ti1—C12—C13116.9 (3)
C11—Ti1—O9—C15144.0 (2)C14—Ti1—C12—C1338.2 (2)
C13—Ti1—O9—C15167.5 (3)C10—Ti1—C12—C1379.1 (2)
C12—Ti1—O9—C15158.1 (3)S1—Ti1—C12—C13140.34 (18)
C14—Ti1—O9—C15150.0 (2)N1—Ti1—C12—C117.1 (2)
C10—Ti1—O9—C15179.1 (2)O3—Ti1—C12—C1178.7 (2)
S1—Ti1—O9—C153.9 (3)O6—Ti1—C12—C11123.8 (2)
N1—Ti1—O9—C18160.4 (3)O9—Ti1—C12—C11158.2 (2)
O3—Ti1—O9—C1887.7 (3)O2—Ti1—C12—C1190.5 (3)
O6—Ti1—O9—C18116.9 (3)C13—Ti1—C12—C11116.9 (3)
O2—Ti1—O9—C18164.5 (3)C14—Ti1—C12—C1178.7 (2)
C11—Ti1—O9—C1819.0 (3)C10—Ti1—C12—C1137.75 (19)
C13—Ti1—O9—C1829.5 (3)S1—Ti1—C12—C1123.5 (3)
C12—Ti1—O9—C184.9 (3)C11—C12—C13—C141.2 (4)
C14—Ti1—O9—C1847.0 (3)Ti1—C12—C13—C1465.3 (2)
C10—Ti1—O9—C1817.9 (4)C11—C12—C13—Ti164.0 (2)
S1—Ti1—O9—C18159.1 (3)N1—Ti1—C13—C1292.8 (2)
O1—S1—N1—C844.2 (3)O3—Ti1—C13—C1217.2 (2)
O2—S1—N1—C8170.7 (2)O6—Ti1—C13—C12174.1 (2)
C1—S1—N1—C876.8 (3)O9—Ti1—C13—C1293.6 (2)
Ti1—S1—N1—C8161.2 (3)O2—Ti1—C13—C12145.7 (3)
O1—S1—N1—Ti1117.02 (14)C11—Ti1—C13—C1236.72 (19)
O2—S1—N1—Ti19.48 (14)C14—Ti1—C13—C12114.6 (3)
C1—S1—N1—Ti1121.94 (14)C10—Ti1—C13—C1278.3 (2)
O3—Ti1—N1—C890.8 (3)S1—Ti1—C13—C12107.7 (3)
O6—Ti1—N1—C8120.7 (3)N1—Ti1—C13—C1421.8 (3)
O9—Ti1—N1—C8160.6 (2)O3—Ti1—C13—C14131.8 (2)
O2—Ti1—N1—C8165.2 (3)O6—Ti1—C13—C1471.3 (2)
C11—Ti1—N1—C813.2 (3)O9—Ti1—C13—C14151.8 (2)
C13—Ti1—N1—C831.5 (3)O2—Ti1—C13—C1499.7 (4)
C12—Ti1—N1—C89.2 (3)C11—Ti1—C13—C1477.9 (2)
C14—Ti1—N1—C843.7 (3)C12—Ti1—C13—C14114.6 (3)
C10—Ti1—N1—C818.3 (3)C10—Ti1—C13—C1436.3 (2)
S1—Ti1—N1—C8158.5 (4)S1—Ti1—C13—C146.9 (4)
O3—Ti1—N1—S167.70 (13)C11—C10—C14—C130.3 (4)
O6—Ti1—N1—S180.83 (13)C9—C10—C14—C13172.5 (3)
O9—Ti1—N1—S12.1 (3)Ti1—C10—C14—C1364.0 (2)
O2—Ti1—N1—S16.68 (10)C11—C10—C14—Ti164.3 (2)
C11—Ti1—N1—S1145.27 (14)C9—C10—C14—Ti1108.5 (3)
C13—Ti1—N1—S1170.05 (13)C12—C13—C14—C100.9 (4)
C12—Ti1—N1—S1149.28 (13)Ti1—C13—C14—C1064.4 (2)
C14—Ti1—N1—S1157.82 (14)C12—C13—C14—Ti165.4 (2)
C10—Ti1—N1—S1176.76 (17)N1—Ti1—C14—C1045.4 (2)
O1—S1—C1—C6149.4 (3)O3—Ti1—C14—C1047.0 (3)
O2—S1—C1—C619.0 (3)O6—Ti1—C14—C10139.2 (2)
N1—S1—C1—C686.5 (3)O9—Ti1—C14—C10148.84 (18)
Ti1—S1—C1—C639.8 (3)O2—Ti1—C14—C1093.9 (2)
O1—S1—C1—C230.7 (3)C11—Ti1—C14—C1037.97 (19)
O2—S1—C1—C2161.1 (3)C13—Ti1—C14—C10117.0 (3)
N1—S1—C1—C293.4 (3)C12—Ti1—C14—C1079.3 (2)
Ti1—S1—C1—C2140.1 (2)S1—Ti1—C14—C1059.9 (2)
C6—C1—C2—C30.1 (5)N1—Ti1—C14—C13162.4 (2)
S1—C1—C2—C3180.0 (3)O3—Ti1—C14—C1370.0 (3)
C1—C2—C3—C41.1 (6)O6—Ti1—C14—C13103.8 (2)
C2—C3—C4—C52.0 (6)O9—Ti1—C14—C1331.8 (2)
C2—C3—C4—C7177.6 (4)O2—Ti1—C14—C13149.11 (19)
C3—C4—C5—C61.7 (6)C11—Ti1—C14—C1379.0 (2)
C7—C4—C5—C6177.8 (4)C12—Ti1—C14—C1337.7 (2)
C2—C1—C6—C50.3 (5)C10—Ti1—C14—C13117.0 (3)
S1—C1—C6—C5179.8 (3)S1—Ti1—C14—C13176.90 (17)
C4—C5—C6—C10.6 (6)C18—O9—C15—C1615.5 (4)
S1—N1—C8—C9167.4 (2)Ti1—O9—C15—C16178.1 (3)
Ti1—N1—C8—C937.6 (4)O9—C15—C16—C1732.6 (5)
N1—C8—C9—C1034.9 (3)C15—C16—C17—C1837.0 (5)
C8—C9—C10—C14113.3 (4)C15—O9—C18—C177.8 (4)
C8—C9—C10—C1158.2 (4)Ti1—O9—C18—C17156.9 (3)
C8—C9—C10—Ti127.0 (3)C16—C17—C18—O927.8 (5)
N1—Ti1—C10—C14130.4 (2)O4—S2—C19—F247.0 (3)
O3—Ti1—C10—C14146.74 (19)O5—S2—C19—F2171.3 (2)
O6—Ti1—C10—C1440.8 (2)O3—S2—C19—F269.8 (3)
O9—Ti1—C10—C1450.6 (3)O4—S2—C19—F1167.0 (2)
O2—Ti1—C10—C14126.0 (2)O5—S2—C19—F168.6 (3)
C11—Ti1—C10—C14115.2 (3)O3—S2—C19—F150.3 (3)
C13—Ti1—C10—C1436.9 (2)O4—S2—C19—F373.4 (3)
C12—Ti1—C10—C1477.9 (2)O5—S2—C19—F351.0 (3)
S1—Ti1—C10—C14132.21 (19)O3—S2—C19—F3169.8 (2)
N1—Ti1—C10—C11114.4 (2)O7—S3—C20—F456.1 (4)
O3—Ti1—C10—C1131.5 (2)O8—S3—C20—F4179.1 (3)
O6—Ti1—C10—C11155.98 (18)O6—S3—C20—F461.2 (4)
O9—Ti1—C10—C1164.6 (3)O7—S3—C20—F5175.2 (3)
O2—Ti1—C10—C11118.76 (19)O8—S3—C20—F560.0 (4)
C13—Ti1—C10—C1178.3 (2)O6—S3—C20—F557.8 (4)
C12—Ti1—C10—C1137.30 (19)O7—S3—C20—F664.0 (4)
C14—Ti1—C10—C11115.2 (3)O8—S3—C20—F660.8 (4)
S1—Ti1—C10—C11112.59 (18)O6—S3—C20—F6178.6 (3)
 

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