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The title compound, [Ti2(CF3O3S)4(C14H15NO2S)2]·2CH2Cl2, consists of unique centrosymmetric dimers, with an eight-membered ring derived from the monomer subunits by formation of two Ti-(N,O)-S-O head-to-tail sequences around a crystallographic inversion centre, and two ordered di­chloro­methane solvate mol­ecules. The Ti ion has distorted octahedral coordination, through the N atom and one O atom of one p-toluene­sulfon­amido group linked by an ethyl group to the bound cyclo­penta­diene moiety, one O atom from the other p-toluene­sulfon­amido group and two singly bound tri­fluoro­methanesulfonates moieties which are coordinated in pseudo-cis positions. Both Ti-O(sulfonamido) bond lengths [2.149 (3) and 2.388 (3) Å] are considered bonding interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100020527/ta1309sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100020527/ta1309Isup2.hkl
Contains datablock I

CCDC reference: 163885

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: PLATON (Spek, 1990) and WinGX (Farrugia, 1999).

Bis(µ-{N-[η5-2-(cyclopentadienyl)ethyl]-p-toluenesulfonamido-N,O:O'}) bis[bis(trifluoromethanesulfonato-O)titanium(II)] bis(dichloromethane) solvate top
Crystal data top
[Ti2(CF3O3S)4(C14H15NO2S)2]·2CH2Cl2F(000) = 1392
Mr = 1384.6Dx = 1.739 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 11.551 (4) ÅCell parameters from 5304 reflections
b = 15.068 (5) Åθ = 2.2–25.2°
c = 15.218 (5) ŵ = 0.85 mm1
β = 93.233 (5)°T = 173 K
V = 2644.4 (16) Å3Block, orange
Z = 20.36 × 0.28 × 0.24 mm
Data collection top
Siemens SMART CCD area-detector
diffractometer
5361 independent reflections
Radiation source: fine-focus sealed tube3085 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.091
Detector resolution: 8.192 pixels mm-1θmax = 26.4°, θmin = 2.2°
φ and ω scansh = 1411
Absorption correction: multi-scan
(Blessing, 1995)
k = 1818
Tmin = 0.736, Tmax = 0.816l = 1818
31967 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)] = 0.056Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.139H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0371P)2 + 7.19P]
where P = (Fo2 + 2Fc2)/3
5361 reflections(Δ/σ)max = 0.003
355 parametersΔρmax = 1.08 e Å3
0 restraintsΔρmin = 0.63 e Å3
Special details top

Experimental. Crystal decay was monitored by repeating the initial 10 frames at the end of the data collection and analyzing 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*/UeqOcc. (<1)
Ti10.83851 (6)0.01528 (6)0.11056 (5)0.0285 (2)
Cl20.98422 (18)0.65322 (15)0.14334 (14)0.0947 (7)
Cl31.21642 (17)0.71809 (15)0.18596 (16)0.1016 (7)
S11.07958 (9)0.01810 (8)0.10549 (7)0.0285 (3)
S20.79252 (11)0.10265 (10)0.29089 (9)0.0419 (3)
O10.9924 (2)0.0887 (2)0.0968 (2)0.0308 (7)
O21.1510 (2)0.0063 (2)0.0297 (2)0.0362 (8)
O30.8536 (2)0.0405 (2)0.2347 (2)0.0324 (8)
O40.6699 (3)0.0949 (4)0.2808 (3)0.0790 (15)
O50.8443 (4)0.1885 (3)0.2936 (3)0.0753 (14)
O60.7381 (2)0.0942 (2)0.0814 (2)0.0331 (8)
N50.9998 (3)0.0645 (3)0.1229 (3)0.0315 (9)
F10.7902 (4)0.0254 (3)0.4072 (2)0.0984 (15)
F20.9400 (3)0.0564 (3)0.4203 (2)0.0881 (13)
F30.7791 (3)0.1052 (3)0.4615 (2)0.0757 (11)
F50.6605 (5)0.2705 (3)0.1181 (3)0.1167 (18)
F60.5431 (5)0.2764 (3)0.0037 (3)0.1216 (18)
C11.1787 (4)0.0356 (3)0.1957 (3)0.0312 (11)
C21.2966 (4)0.0402 (3)0.1862 (3)0.0390 (13)
H21.32700.03260.13000.047*
C31.3704 (4)0.0560 (4)0.2598 (3)0.0394 (13)
H31.45130.06070.25270.047*
C41.3301 (4)0.0651 (4)0.3424 (3)0.0390 (12)
C51.2108 (4)0.0590 (5)0.3511 (3)0.0605 (18)
H51.18070.06470.40760.073*
C61.1353 (4)0.0449 (5)0.2782 (3)0.0572 (18)
H61.05420.04150.28490.069*
C71.4110 (4)0.0789 (4)0.4229 (3)0.0515 (15)
H7A1.49150.07360.40640.077*
H7B1.39850.13810.44720.077*
H7C1.39550.03380.46720.077*
C81.0435 (4)0.1579 (4)0.1282 (4)0.0513 (15)
H8A1.05200.18270.06860.062*
H8B1.11940.16080.16160.062*
C90.9526 (5)0.2077 (4)0.1752 (5)0.072 (2)
H9A0.95490.27150.15980.086*
H9B0.96720.20180.23960.086*
C100.8343 (4)0.1688 (3)0.1472 (4)0.0458 (14)
C110.7878 (5)0.1600 (4)0.0605 (4)0.0520 (15)
H110.81750.19000.00760.062*
C120.6870 (5)0.1105 (4)0.0621 (4)0.0534 (16)
H120.63160.09950.01030.064*
C130.6683 (4)0.0874 (4)0.1490 (4)0.0486 (15)
H130.59740.05830.17040.058*
C140.7611 (4)0.1239 (3)0.2024 (4)0.0430 (13)
H140.76750.12410.26820.052*
C150.8282 (5)0.0569 (4)0.4004 (4)0.0537 (15)
C171.07462 (14)0.70718 (12)0.22095 (13)0.079 (2)
H17A1.07680.67340.27680.095*
H17B1.04280.76680.23230.095*
S3A0.62669 (14)0.12168 (12)0.03894 (13)0.0375 (7)0.633 (4)
O7A0.59481 (14)0.08620 (12)0.04203 (13)0.057 (2)0.633 (4)
O8A0.53096 (14)0.10674 (12)0.08949 (13)0.064 (2)0.633 (4)
F4A0.73983 (14)0.26102 (12)0.00672 (13)0.114 (3)0.633 (4)
C16A0.65148 (14)0.24094 (12)0.03861 (13)0.060 (3)0.633 (4)
S3B0.66565 (14)0.14196 (12)0.00526 (13)0.0462 (14)0.367 (4)
O7B0.73007 (14)0.20564 (12)0.05202 (13)0.077 (5)0.367 (4)
O8B0.62735 (14)0.11432 (12)0.06406 (13)0.068 (4)0.367 (4)
F4B0.51622 (14)0.17130 (12)0.11759 (13)0.070 (3)0.367 (4)
C16B0.58562 (14)0.21747 (12)0.06659 (13)0.054 (5)*0.367 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ti10.0172 (4)0.0350 (5)0.0332 (5)0.0014 (4)0.0006 (3)0.0002 (4)
Cl20.0852 (14)0.1100 (17)0.0861 (14)0.0010 (12)0.0194 (11)0.0298 (12)
Cl30.0699 (13)0.0981 (16)0.136 (2)0.0004 (11)0.0033 (12)0.0263 (14)
S10.0157 (5)0.0393 (7)0.0302 (6)0.0001 (5)0.0012 (4)0.0026 (6)
S20.0331 (7)0.0511 (9)0.0421 (8)0.0083 (6)0.0087 (6)0.0022 (7)
O10.0212 (16)0.040 (2)0.0314 (17)0.0021 (14)0.0010 (13)0.0007 (15)
O20.0178 (15)0.061 (2)0.0299 (17)0.0002 (15)0.0004 (13)0.0083 (16)
O30.0217 (15)0.045 (2)0.0308 (18)0.0011 (14)0.0037 (13)0.0004 (15)
O40.031 (2)0.152 (5)0.055 (3)0.021 (3)0.0088 (19)0.020 (3)
O50.104 (4)0.042 (3)0.082 (3)0.000 (2)0.034 (3)0.006 (2)
O60.0197 (16)0.044 (2)0.0357 (18)0.0018 (14)0.0011 (13)0.0021 (16)
N50.0200 (19)0.034 (2)0.039 (2)0.0003 (17)0.0041 (16)0.0044 (19)
F10.168 (4)0.074 (3)0.055 (2)0.030 (3)0.020 (3)0.009 (2)
F20.056 (2)0.157 (4)0.050 (2)0.018 (2)0.0075 (18)0.007 (2)
F30.086 (3)0.098 (3)0.046 (2)0.007 (2)0.0214 (19)0.016 (2)
F50.153 (4)0.071 (3)0.119 (4)0.022 (3)0.047 (3)0.053 (3)
F60.144 (4)0.078 (3)0.137 (4)0.062 (3)0.037 (3)0.014 (3)
C10.022 (2)0.040 (3)0.031 (3)0.001 (2)0.0051 (19)0.004 (2)
C20.023 (2)0.058 (4)0.036 (3)0.003 (2)0.002 (2)0.010 (3)
C30.021 (2)0.057 (3)0.039 (3)0.002 (2)0.002 (2)0.008 (3)
C40.027 (3)0.054 (3)0.036 (3)0.005 (2)0.004 (2)0.003 (3)
C50.029 (3)0.127 (6)0.026 (3)0.007 (3)0.001 (2)0.001 (3)
C60.024 (3)0.114 (6)0.034 (3)0.008 (3)0.000 (2)0.001 (3)
C70.036 (3)0.083 (5)0.033 (3)0.009 (3)0.008 (2)0.003 (3)
C80.028 (3)0.042 (3)0.084 (4)0.007 (2)0.002 (3)0.002 (3)
C90.051 (4)0.040 (4)0.124 (6)0.007 (3)0.005 (4)0.016 (4)
C100.035 (3)0.030 (3)0.073 (4)0.009 (2)0.005 (3)0.005 (3)
C110.048 (4)0.042 (3)0.067 (4)0.017 (3)0.009 (3)0.016 (3)
C120.034 (3)0.062 (4)0.062 (4)0.028 (3)0.015 (3)0.004 (3)
C130.022 (3)0.049 (4)0.077 (4)0.007 (2)0.014 (3)0.008 (3)
C140.038 (3)0.037 (3)0.055 (3)0.015 (2)0.006 (3)0.009 (3)
C150.056 (4)0.060 (4)0.046 (4)0.006 (3)0.012 (3)0.005 (3)
C170.078 (5)0.084 (5)0.074 (5)0.019 (4)0.007 (4)0.019 (4)
S3A0.0243 (12)0.0412 (14)0.0465 (15)0.0019 (10)0.0036 (10)0.0077 (11)
O7A0.051 (4)0.069 (5)0.048 (4)0.023 (4)0.033 (3)0.025 (4)
O8A0.019 (3)0.088 (6)0.084 (5)0.001 (3)0.008 (3)0.038 (4)
F4A0.078 (5)0.090 (6)0.175 (9)0.026 (4)0.013 (5)0.062 (6)
C16A0.052 (6)0.056 (7)0.071 (7)0.016 (5)0.008 (5)0.000 (6)
S3B0.036 (2)0.056 (3)0.046 (3)0.010 (2)0.005 (2)0.003 (2)
O7B0.042 (7)0.125 (13)0.067 (9)0.004 (8)0.029 (6)0.036 (9)
O8B0.082 (9)0.085 (10)0.037 (7)0.016 (8)0.000 (7)0.013 (7)
F4B0.054 (6)0.097 (9)0.060 (6)0.007 (6)0.020 (5)0.012 (6)
Geometric parameters (Å, º) top
Ti1—N52.004 (4)F5—C16A1.288 (5)
Ti1—O62.051 (3)F5—C16B1.387 (4)
Ti1—O32.066 (3)F6—C16B1.376 (4)
Ti1—O2i2.149 (3)F6—C16A1.435 (4)
Ti1—C132.349 (5)C1—C21.380 (6)
Ti1—C122.350 (5)C1—C61.384 (7)
Ti1—C142.360 (5)C2—C31.389 (6)
Ti1—C112.372 (5)C3—C41.372 (7)
Ti1—C102.381 (5)C4—C51.395 (7)
Ti1—O12.388 (3)C4—C71.512 (7)
Ti1—S12.8350 (16)C5—C61.388 (7)
Cl2—C171.734 (2)C8—C91.504 (8)
Cl3—C171.758 (3)C9—C101.525 (8)
S1—O21.466 (3)C10—C141.401 (7)
S1—O11.467 (3)C10—C111.402 (8)
S1—N51.579 (4)C11—C121.384 (8)
S1—C11.758 (4)C12—C131.397 (8)
S2—O41.421 (4)C13—C141.418 (7)
S2—O51.425 (4)S3A—O7A1.3742
S2—O31.474 (3)S3A—O8A1.4004
S2—C151.829 (6)S3A—C16A1.8196
O2—Ti1i2.149 (3)F4A—C16A1.2994
O6—S3A1.467 (3)S3B—O8B1.1956
O6—S3B1.565 (3)S3B—O7B1.5189
N5—C81.497 (6)S3B—C16B1.7657
F1—C151.321 (7)O7B—O8B1.8193
F2—C151.310 (7)F4B—C16B1.3413
F3—C151.333 (6)
N5—Ti1—O6146.02 (15)S2—O3—Ti1140.35 (19)
N5—Ti1—O392.00 (14)S3A—O6—S3B28.98 (6)
O6—Ti1—O383.59 (13)S3A—O6—Ti1142.6 (2)
N5—Ti1—O2i90.67 (14)S3B—O6—Ti1143.3 (2)
O6—Ti1—O2i78.31 (12)C8—N5—S1123.5 (3)
O3—Ti1—O2i151.16 (14)C8—N5—Ti1131.5 (3)
N5—Ti1—C13126.31 (18)S1—N5—Ti1103.9 (2)
O6—Ti1—C1387.43 (16)C16A—F5—C16B41.85 (13)
O3—Ti1—C1389.39 (18)C16B—F6—C16A39.87 (12)
O2i—Ti1—C13111.80 (18)C2—C1—C6120.0 (4)
N5—Ti1—C12118.4 (2)C2—C1—S1121.9 (4)
O6—Ti1—C1291.22 (18)C6—C1—S1118.1 (3)
O3—Ti1—C12123.98 (18)C1—C2—C3119.2 (4)
O2i—Ti1—C1278.99 (17)C4—C3—C2122.1 (4)
C13—Ti1—C1234.59 (19)C3—C4—C5117.9 (4)
N5—Ti1—C1493.99 (17)C3—C4—C7122.0 (4)
O6—Ti1—C14117.21 (16)C5—C4—C7120.1 (5)
O3—Ti1—C1475.88 (16)C6—C5—C4120.9 (5)
O2i—Ti1—C14132.54 (17)C1—C6—C5119.8 (5)
C13—Ti1—C1435.05 (18)N5—C8—C9104.6 (4)
C12—Ti1—C1457.5 (2)C8—C9—C10108.3 (5)
N5—Ti1—C1184.34 (18)C14—C10—C11107.8 (5)
O6—Ti1—C11122.93 (18)C14—C10—C9125.5 (6)
O3—Ti1—C11132.39 (18)C11—C10—C9126.1 (6)
O2i—Ti1—C1176.45 (18)C14—C10—Ti172.0 (3)
C13—Ti1—C1157.3 (2)C11—C10—Ti172.5 (3)
C12—Ti1—C1134.08 (19)C9—C10—Ti1114.1 (3)
C14—Ti1—C1157.2 (2)C12—C11—C10108.3 (5)
N5—Ti1—C1069.49 (17)C12—C11—Ti172.1 (3)
O6—Ti1—C10144.46 (15)C10—C11—Ti173.2 (3)
O3—Ti1—C10100.56 (18)C11—C12—C13109.0 (5)
O2i—Ti1—C10107.25 (18)C11—C12—Ti173.9 (3)
C13—Ti1—C1057.57 (18)C13—C12—Ti172.7 (3)
C12—Ti1—C1057.0 (2)C12—C13—C14107.1 (5)
C14—Ti1—C1034.36 (18)C12—C13—Ti172.7 (3)
C11—Ti1—C1034.3 (2)C14—C13—Ti172.9 (3)
N5—Ti1—O163.80 (13)C10—C14—C13107.8 (5)
O6—Ti1—O182.39 (12)C10—C14—Ti173.6 (3)
O3—Ti1—O177.77 (11)C13—C14—Ti172.0 (3)
O2i—Ti1—O177.73 (11)F2—C15—F1107.7 (6)
C13—Ti1—O1164.39 (17)F2—C15—F3107.1 (5)
C12—Ti1—O1156.66 (17)F1—C15—F3107.5 (5)
C14—Ti1—O1144.67 (15)F2—C15—S2112.5 (4)
C11—Ti1—O1138.31 (16)F1—C15—S2111.5 (4)
C10—Ti1—O1133.12 (15)F3—C15—S2110.3 (4)
N5—Ti1—S132.73 (11)Cl2—C17—Cl3111.90 (16)
O6—Ti1—S1113.31 (9)O7A—S3A—O8A104.5
O3—Ti1—S185.42 (9)O7A—S3A—O6117.98 (14)
O2i—Ti1—S181.45 (8)O8A—S3A—O6114.40 (15)
C13—Ti1—S1157.81 (15)O7A—S3A—C16A114.6
C12—Ti1—S1144.59 (17)O8A—S3A—C16A106.8
C14—Ti1—S1123.00 (13)O6—S3A—C16A98.37 (15)
C11—Ti1—S1112.30 (14)F5—C16A—F4A113.2 (3)
C10—Ti1—S1102.22 (13)F5—C16A—F6104.0 (3)
O1—Ti1—S131.14 (8)F4A—C16A—F6114.3 (2)
O2—S1—O1115.52 (19)F5—C16A—S3A110.1 (2)
O2—S1—N5113.3 (2)F4A—C16A—S3A111.1
O1—S1—N5100.53 (19)F6—C16A—S3A103.6 (2)
O2—S1—C1105.22 (19)O8B—S3B—O7B83.3
O1—S1—C1112.1 (2)O8B—S3B—O6130.44 (13)
N5—S1—C1110.4 (2)O7B—S3B—O6117.15 (13)
O2—S1—Ti1126.65 (13)O8B—S3B—C16B120.8
O1—S1—Ti157.34 (12)O7B—S3B—C16B100.6
N5—S1—Ti143.33 (14)O6—S3B—C16B100.31 (13)
C1—S1—Ti1127.06 (16)S3B—O7B—O8B40.7
O4—S2—O5119.5 (3)S3B—O8B—O7B56.0
O4—S2—O3113.1 (2)F4B—C16B—F6122.4 (3)
O5—S2—O3112.3 (2)F4B—C16B—F5110.2 (3)
O4—S2—C15103.9 (3)F6—C16B—F5102.0 (3)
O5—S2—C15104.1 (3)F4B—C16B—S3B108.6
O3—S2—C15101.4 (2)F6—C16B—S3B103.0 (2)
S1—O1—Ti191.52 (16)F5—C16B—S3B110.0 (2)
S1—O2—Ti1i147.09 (19)
N5—Ti1—S1—O286.0 (3)O6—Ti1—C10—C9170.7 (4)
O6—Ti1—S1—O292.1 (2)O3—Ti1—C10—C977.0 (5)
O3—Ti1—S1—O2173.1 (2)O2i—Ti1—C10—C995.3 (5)
O2i—Ti1—S1—O218.9 (3)C13—Ti1—C10—C9159.4 (6)
C13—Ti1—S1—O2109.9 (5)C12—Ti1—C10—C9159.2 (6)
C12—Ti1—S1—O238.1 (3)C14—Ti1—C10—C9121.5 (6)
C14—Ti1—S1—O2117.0 (3)C11—Ti1—C10—C9122.4 (6)
C11—Ti1—S1—O252.6 (3)O1—Ti1—C10—C96.1 (6)
C10—Ti1—S1—O287.1 (2)S1—Ti1—C10—C910.6 (5)
O1—Ti1—S1—O299.3 (2)C14—C10—C11—C120.2 (6)
N5—Ti1—S1—O1174.8 (3)C9—C10—C11—C12171.5 (5)
O6—Ti1—S1—O17.14 (18)Ti1—C10—C11—C1264.0 (4)
O3—Ti1—S1—O173.85 (17)C14—C10—C11—Ti163.8 (4)
O2i—Ti1—S1—O180.40 (17)C9—C10—C11—Ti1107.5 (5)
C13—Ti1—S1—O1150.9 (4)N5—Ti1—C11—C12177.6 (4)
C12—Ti1—S1—O1137.4 (3)O6—Ti1—C11—C1224.2 (4)
C14—Ti1—S1—O1143.7 (2)O3—Ti1—C11—C1290.1 (4)
C11—Ti1—S1—O1151.9 (2)O2i—Ti1—C11—C1290.3 (4)
C10—Ti1—S1—O1173.7 (2)C13—Ti1—C11—C1237.2 (3)
O6—Ti1—S1—N5178.1 (2)C14—Ti1—C11—C1279.1 (4)
O3—Ti1—S1—N5100.9 (2)C10—Ti1—C11—C12116.2 (5)
O2i—Ti1—S1—N5104.8 (2)O1—Ti1—C11—C12143.5 (3)
C13—Ti1—S1—N523.9 (5)S1—Ti1—C11—C12165.0 (3)
C12—Ti1—S1—N547.8 (3)N5—Ti1—C11—C1061.4 (3)
C14—Ti1—S1—N531.0 (3)O6—Ti1—C11—C10140.4 (3)
C11—Ti1—S1—N533.4 (3)O3—Ti1—C11—C1026.2 (4)
C10—Ti1—S1—N51.1 (3)O2i—Ti1—C11—C10153.4 (3)
O1—Ti1—S1—N5174.8 (3)C13—Ti1—C11—C1079.1 (4)
N5—Ti1—S1—C180.5 (3)C12—Ti1—C11—C10116.2 (5)
O6—Ti1—S1—C1101.4 (2)C14—Ti1—C11—C1037.1 (3)
O3—Ti1—S1—C120.4 (2)O1—Ti1—C11—C10100.2 (4)
O2i—Ti1—S1—C1174.7 (2)S1—Ti1—C11—C1078.7 (3)
C13—Ti1—S1—C156.6 (5)C10—C11—C12—C130.0 (6)
C12—Ti1—S1—C1128.3 (3)Ti1—C11—C12—C1364.7 (4)
C14—Ti1—S1—C149.4 (3)C10—C11—C12—Ti164.7 (4)
C11—Ti1—S1—C1113.8 (3)N5—Ti1—C12—C112.7 (4)
C10—Ti1—S1—C179.4 (3)O6—Ti1—C12—C11159.9 (4)
O1—Ti1—S1—C194.3 (3)O3—Ti1—C12—C11117.0 (4)
O2—S1—O1—Ti1118.67 (17)O2i—Ti1—C12—C1182.0 (4)
N5—S1—O1—Ti13.65 (18)C13—Ti1—C12—C11116.4 (5)
C1—S1—O1—Ti1120.85 (19)C14—Ti1—C12—C1178.2 (4)
N5—Ti1—O1—S13.15 (16)C10—Ti1—C12—C1137.1 (3)
O6—Ti1—O1—S1173.39 (16)O1—Ti1—C12—C1186.4 (5)
O3—Ti1—O1—S1101.57 (16)S1—Ti1—C12—C1124.4 (5)
O2i—Ti1—O1—S193.77 (16)N5—Ti1—C12—C13113.7 (4)
C13—Ti1—O1—S1136.9 (6)O6—Ti1—C12—C1383.7 (3)
C12—Ti1—O1—S198.2 (5)O3—Ti1—C12—C130.6 (4)
C14—Ti1—O1—S159.1 (3)O2i—Ti1—C12—C13161.5 (4)
C11—Ti1—O1—S141.0 (3)C14—Ti1—C12—C1338.2 (3)
C10—Ti1—O1—S18.5 (3)C11—Ti1—C12—C13116.4 (5)
O1—S1—O2—Ti1i31.0 (5)C10—Ti1—C12—C1379.4 (4)
N5—S1—O2—Ti1i84.2 (4)O1—Ti1—C12—C13157.1 (4)
C1—S1—O2—Ti1i155.1 (4)S1—Ti1—C12—C13140.8 (3)
Ti1—S1—O2—Ti1i36.0 (5)C11—C12—C13—C140.1 (6)
O4—S2—O3—Ti137.3 (4)Ti1—C12—C13—C1465.3 (3)
O5—S2—O3—Ti1101.5 (4)C11—C12—C13—Ti165.5 (4)
C15—S2—O3—Ti1147.9 (3)N5—Ti1—C13—C1288.5 (4)
N5—Ti1—O3—S2169.4 (3)O6—Ti1—C13—C1295.9 (4)
O6—Ti1—O3—S223.2 (3)O3—Ti1—C13—C12179.5 (4)
O2i—Ti1—O3—S274.4 (4)O2i—Ti1—C13—C1219.6 (4)
C13—Ti1—O3—S264.2 (3)C14—Ti1—C13—C12114.7 (5)
C12—Ti1—O3—S263.9 (4)C11—Ti1—C13—C1236.6 (3)
C14—Ti1—O3—S296.9 (3)C10—Ti1—C13—C1277.6 (4)
C11—Ti1—O3—S2106.4 (4)O1—Ti1—C13—C12145.1 (5)
C10—Ti1—O3—S2121.1 (3)S1—Ti1—C13—C12104.3 (5)
O1—Ti1—O3—S2106.8 (3)N5—Ti1—C13—C1426.2 (4)
S1—Ti1—O3—S2137.4 (3)O6—Ti1—C13—C14149.4 (3)
N5—Ti1—O6—S3A144.1 (3)O3—Ti1—C13—C1465.8 (3)
O3—Ti1—O6—S3A131.9 (4)O2i—Ti1—C13—C14134.3 (3)
O2i—Ti1—O6—S3A70.7 (3)C12—Ti1—C13—C14114.7 (5)
C13—Ti1—O6—S3A42.2 (4)C11—Ti1—C13—C1478.1 (4)
C12—Ti1—O6—S3A7.8 (4)C10—Ti1—C13—C1437.1 (3)
C14—Ti1—O6—S3A61.4 (4)O1—Ti1—C13—C14100.2 (6)
C11—Ti1—O6—S3A5.5 (4)S1—Ti1—C13—C1410.4 (6)
C10—Ti1—O6—S3A32.7 (5)C11—C10—C14—C130.3 (6)
O1—Ti1—O6—S3A149.7 (4)C9—C10—C14—C13171.7 (5)
S1—Ti1—O6—S3A145.9 (3)Ti1—C10—C14—C1364.4 (3)
N5—Ti1—O6—S3B95.0 (4)C11—C10—C14—Ti164.1 (4)
O3—Ti1—O6—S3B179.1 (3)C9—C10—C14—Ti1107.3 (5)
O2i—Ti1—O6—S3B21.6 (3)C12—C13—C14—C100.2 (6)
C13—Ti1—O6—S3B91.3 (4)Ti1—C13—C14—C1065.5 (3)
C12—Ti1—O6—S3B56.9 (4)C12—C13—C14—Ti165.2 (4)
C14—Ti1—O6—S3B110.4 (3)N5—Ti1—C14—C1043.6 (3)
C11—Ti1—O6—S3B43.6 (4)O6—Ti1—C14—C10150.4 (3)
C10—Ti1—O6—S3B81.7 (4)O3—Ti1—C14—C10134.6 (3)
O1—Ti1—O6—S3B100.6 (3)O2i—Ti1—C14—C1051.0 (4)
S1—Ti1—O6—S3B96.9 (3)C13—Ti1—C14—C10115.5 (5)
O2—S1—N5—C849.9 (5)C12—Ti1—C14—C1077.8 (4)
O1—S1—N5—C8173.8 (4)C11—Ti1—C14—C1037.0 (3)
C1—S1—N5—C867.8 (5)O1—Ti1—C14—C1091.8 (4)
Ti1—S1—N5—C8169.3 (5)S1—Ti1—C14—C1059.8 (4)
O2—S1—N5—Ti1119.38 (19)N5—Ti1—C14—C13159.1 (3)
O1—S1—N5—Ti14.5 (2)O6—Ti1—C14—C1334.8 (4)
C1—S1—N5—Ti1122.9 (2)O3—Ti1—C14—C13109.8 (3)
O6—Ti1—N5—C8165.0 (4)O2i—Ti1—C14—C1364.5 (4)
O3—Ti1—N5—C8113.6 (5)C12—Ti1—C14—C1337.7 (3)
O2i—Ti1—N5—C895.2 (5)C11—Ti1—C14—C1378.5 (4)
C13—Ti1—N5—C822.9 (5)C10—Ti1—C14—C13115.5 (5)
C12—Ti1—N5—C817.3 (5)O1—Ti1—C14—C13152.7 (3)
C14—Ti1—N5—C837.6 (5)S1—Ti1—C14—C13175.3 (3)
C11—Ti1—N5—C818.8 (5)O4—S2—C15—F2178.2 (5)
C10—Ti1—N5—C813.0 (5)O5—S2—C15—F256.0 (5)
O1—Ti1—N5—C8171.1 (5)O3—S2—C15—F260.7 (5)
S1—Ti1—N5—C8168.1 (6)O4—S2—C15—F157.1 (5)
O6—Ti1—N5—S13.1 (4)O5—S2—C15—F1177.1 (4)
O3—Ti1—N5—S178.3 (2)O3—S2—C15—F160.4 (5)
O2i—Ti1—N5—S172.9 (2)O4—S2—C15—F362.3 (5)
C13—Ti1—N5—S1169.0 (2)O5—S2—C15—F363.5 (5)
C12—Ti1—N5—S1150.8 (2)O3—S2—C15—F3179.8 (4)
C14—Ti1—N5—S1154.3 (2)S3B—O6—S3A—O7A65.23 (9)
C11—Ti1—N5—S1149.3 (2)Ti1—O6—S3A—O7A46.2 (4)
C10—Ti1—N5—S1178.9 (3)S3B—O6—S3A—O8A171.3
O1—Ti1—N5—S13.01 (15)Ti1—O6—S3A—O8A77.3 (3)
O2—S1—C1—C22.9 (5)S3B—O6—S3A—C16A58.4
O1—S1—C1—C2123.4 (4)Ti1—O6—S3A—C16A169.9 (3)
N5—S1—C1—C2125.4 (4)C16B—F5—C16A—F4A174.8
Ti1—S1—C1—C2171.6 (3)C16B—F5—C16A—F660.6 (3)
O2—S1—C1—C6177.0 (5)C16B—F5—C16A—S3A49.79 (13)
O1—S1—C1—C656.7 (5)C16B—F6—C16A—F566.1 (3)
N5—S1—C1—C654.5 (5)C16B—F6—C16A—F4A170.0
Ti1—S1—C1—C68.3 (5)C16B—F6—C16A—S3A48.95 (14)
C6—C1—C2—C31.4 (8)O7A—S3A—C16A—F5168.6 (3)
S1—C1—C2—C3178.7 (4)O8A—S3A—C16A—F553.5 (3)
C1—C2—C3—C41.7 (8)O6—S3A—C16A—F565.3 (3)
C2—C3—C4—C50.8 (9)O7A—S3A—C16A—F4A65.2
C2—C3—C4—C7177.7 (5)O8A—S3A—C16A—F4A179.6
C3—C4—C5—C60.4 (10)O6—S3A—C16A—F4A60.91 (15)
C7—C4—C5—C6178.9 (6)O7A—S3A—C16A—F658.0 (2)
C2—C1—C6—C50.2 (9)O8A—S3A—C16A—F657.2 (2)
S1—C1—C6—C5179.8 (5)O6—S3A—C16A—F6175.9 (3)
C4—C5—C6—C10.7 (10)S3A—O6—S3B—O8B90.82 (12)
S1—N5—C8—C9161.0 (4)Ti1—O6—S3B—O8B17.8 (4)
Ti1—N5—C8—C932.9 (7)S3A—O6—S3B—O7B163.9
N5—C8—C9—C1035.3 (7)Ti1—O6—S3B—O7B87.5 (3)
C8—C9—C10—C14114.7 (6)S3A—O6—S3B—C16B56.21 (7)
C8—C9—C10—C1155.1 (8)Ti1—O6—S3B—C16B164.8 (3)
C8—C9—C10—Ti130.3 (7)O6—S3B—O7B—O8B132.32 (15)
N5—Ti1—C10—C14132.8 (4)C16B—S3B—O7B—O8B120.2
O6—Ti1—C10—C1449.2 (5)O6—S3B—O8B—O7B120.19 (17)
O3—Ti1—C10—C1444.6 (3)C16B—S3B—O8B—O7B98.4
O2i—Ti1—C10—C14143.2 (3)C16A—F6—C16B—F4B179.01 (7)
C13—Ti1—C10—C1437.9 (3)C16A—F6—C16B—F557.4 (3)
C12—Ti1—C10—C1479.3 (4)C16A—F6—C16B—S3B56.66 (11)
C11—Ti1—C10—C14116.1 (5)C16A—F5—C16B—F4B164.1
O1—Ti1—C10—C14127.7 (3)C16A—F5—C16B—F664.4 (3)
S1—Ti1—C10—C14132.1 (3)C16A—F5—C16B—S3B44.42 (17)
N5—Ti1—C10—C11111.2 (4)O8B—S3B—C16B—F4B87.4
O6—Ti1—C10—C1166.9 (5)O7B—S3B—C16B—F4B175.8
O3—Ti1—C10—C11160.6 (3)O6—S3B—C16B—F4B63.79 (14)
O2i—Ti1—C10—C1127.1 (3)O8B—S3B—C16B—F643.8 (3)
C13—Ti1—C10—C1178.2 (4)O7B—S3B—C16B—F644.6 (3)
C12—Ti1—C10—C1136.8 (3)O6—S3B—C16B—F6165.0 (3)
C14—Ti1—C10—C11116.1 (5)O8B—S3B—C16B—F5151.9 (3)
O1—Ti1—C10—C11116.3 (3)O7B—S3B—C16B—F563.5 (3)
S1—Ti1—C10—C11111.8 (3)O6—S3B—C16B—F556.9 (3)
N5—Ti1—C10—C911.2 (4)
Symmetry code: (i) x+2, y, z.
 

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