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The title compound, [TiCl2(C18H17NO2S)], has a Ti atom bonded tetrahedrally to the N atom of the sulfon­amide, which is tethered by a substituted two-carbon chain to a bound indenyl, the indenyl and two Cl atoms. The Ti—N bond length is 1.954 (7) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802007821/ob6130sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802007821/ob6130Isup2.hkl
Contains datablock I

CCDC reference: 189303

Key indicators

  • Single-crystal X-ray study
  • T = 163 K
  • Mean [sigma](C-C) = 0.010 Å
  • Disorder in main residue
  • R factor = 0.087
  • wR factor = 0.181
  • Data-to-parameter ratio = 10.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Red Alert Alert Level A:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 26.27 From the CIF: _reflns_number_total 2932 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3595 Completeness (_total/calc) 81.56% Alert A: < 85% complete (theta max?)
Author response: Normally a full hemisphere of data with a lot of redundancy is collected. In this case excessive buildup of ice, and subsequent loss of the crystal, restricted the collection to the first 360 degree run. There was still enough redundancy to permit adequate absorption corrections but the missed hour-glass (shaped) reciprocal-space region contains about 10-15% of the reflections. Thus the data set statistics show around 82% completeness. We believe that this has very little effect on final refined parameters, or the correctness of the structure solution. It is a small omission indeed compared with regions missed in older film methods or, indeed , in multiple run area detector experiments using Cu or other long wavelength radiation. Unfortunateley, it is not possible to recollect the data.

Yellow Alert Alert Level C:
PLAT_213 Alert C Atom C2 has ADP max/min Ratio ........... 3.90 prolate PLAT_213 Alert C Atom C5' has ADP max/min Ratio ........... 3.40 prolate General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 26.27 From the CIF: _reflns_number_total 2932 From the CIF: _diffrn_reflns_limit_ max hkl 7. 17. 14. From the CIF: _diffrn_reflns_limit_ min hkl -9. -19. -17. TEST1: Expected hkl limits for theta max Calculated maximum hkl 9. 21. 17. Calculated minimum hkl -9. -21. -17. ALERT: Expected hkl max differ from CIF values
1 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check

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: ORTEP in PLATON (Spek, 1990); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
[TiCl2(C18H17NO2S)]F(000) = 880
Mr = 430.19Dx = 1.612 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 7.3761 (8) ÅCell parameters from 2012 reflections
b = 17.3967 (19) Åθ = 3.7–23.5°
c = 13.9155 (15) ŵ = 0.91 mm1
β = 96.961 (3)°T = 163 K
V = 1772.5 (3) Å3Block, dark red
Z = 40.5 × 0.24 × 0.18 mm
Data collection top
Siemens CCD area-detector
diffractometer
2932 independent reflections
Radiation source: fine-focus sealed tube2208 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
Detector resolution: 8.192 pixels mm-1θmax = 26.3°, θmin = 3.0°
φ and ω scansh = 97
Absorption correction: multi-scan
(Blessing, 1995)
k = 1917
Tmin = 0.700, Tmax = 0.848l = 1714
4699 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)] = 0.087Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.181H-atom parameters constrained
S = 1.17 w = 1/[σ2(Fo2) + (0.0635P)2 + 3.4344P]
where P = (Fo2 + 2Fc2)/3
2932 reflections(Δ/σ)max = 0.007
284 parametersΔρmax = 0.63 e Å3
54 restraintsΔρmin = 0.51 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. The standard 0.8 mm diameter collimator was used. An incorrect algorithm was applied to calculate the indices of the two theta sphere of data collection, so that reflections with k 18,19,20,21,-20, -21 and l 15,16,17 were excluded. Resolution in the cell b and c directions is correspondingly less.

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. The tolyl group was refined in two overlapping conformations using matched geometry constraints (SIMU & DELU in SHELXL, Sheldrick (1997)): the final occupancies were 0.54 (2) and 0.46 (2). 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)
Ti10.44140 (15)0.67491 (7)0.88089 (8)0.0221 (3)
Cl20.7029 (2)0.68374 (11)0.98356 (12)0.0345 (5)
S10.5009 (2)0.51642 (10)0.81898 (13)0.0290 (5)
Cl10.4896 (2)0.72736 (10)0.73824 (12)0.0298 (5)
O10.6436 (6)0.5709 (3)0.8085 (3)0.0387 (13)
O20.5458 (7)0.4484 (3)0.8733 (4)0.0420 (14)
N10.3544 (7)0.5691 (3)0.8648 (4)0.0234 (13)
C10.413 (3)0.4841 (10)0.7058 (12)0.022 (3)0.54 (2)
C20.421 (3)0.5305 (8)0.6264 (10)0.035 (4)0.54 (2)
H20.47110.58080.63430.042*0.54 (2)
C30.359 (3)0.5049 (9)0.5384 (10)0.050 (6)0.54 (2)
H30.37420.53580.48370.060*0.54 (2)
C40.274 (3)0.4341 (14)0.5248 (15)0.040 (4)0.54 (2)
C50.266 (8)0.387 (2)0.607 (3)0.031 (7)0.54 (2)
H50.21600.33630.60000.038*0.54 (2)
C60.330 (11)0.414 (4)0.696 (3)0.030 (5)0.54 (2)
H60.31670.38440.75190.036*0.54 (2)
C70.198 (3)0.4051 (9)0.4270 (9)0.061 (6)0.54 (2)
H7A0.22330.44230.37750.092*0.54 (2)
H7B0.06570.39810.42480.092*0.54 (2)
H7C0.25500.35570.41470.092*0.54 (2)
C1'0.376 (3)0.4910 (9)0.7013 (9)0.026 (5)0.46 (2)
C2'0.318 (3)0.5468 (9)0.6329 (9)0.033 (4)0.46 (2)
H2'0.34190.59980.64550.040*0.46 (2)
C3'0.224 (3)0.5226 (11)0.5456 (12)0.039 (5)0.46 (2)
H3'0.18280.56020.49840.047*0.46 (2)
C4'0.190 (3)0.4468 (17)0.5248 (19)0.039 (5)0.46 (2)
C5'0.237 (9)0.398 (3)0.592 (3)0.033 (5)0.46 (2)
H5'0.20090.34640.57940.040*0.46 (2)
C6'0.336 (13)0.414 (6)0.682 (4)0.038 (8)0.46 (2)
H6'0.37460.37400.72660.046*0.46 (2)
C7'0.093 (3)0.4264 (16)0.4261 (16)0.061 (6)0.46 (2)
H7'A0.05870.47360.38990.091*0.46 (2)
H7'B0.01700.39650.43370.091*0.46 (2)
H7'C0.17450.39580.39060.091*0.46 (2)
C80.1815 (9)0.5322 (4)0.8834 (5)0.0313 (17)
H8A0.20470.47980.90960.038*
H8B0.09630.52870.82280.038*
C90.1015 (9)0.5829 (4)0.9568 (5)0.0288 (16)
H9A0.03360.58050.94590.035*
H9B0.14200.56421.02310.035*
C100.1634 (8)0.6639 (4)0.9463 (5)0.0245 (15)
C110.2902 (9)0.7026 (4)1.0119 (5)0.0289 (17)
H110.33010.68571.07980.035*
C120.3353 (9)0.7735 (4)0.9724 (5)0.0289 (16)
H120.41250.81441.00740.035*
C130.2215 (9)0.7831 (4)0.8824 (5)0.0270 (16)
C140.1195 (9)0.7135 (4)0.8657 (5)0.0253 (16)
C150.0045 (9)0.7052 (4)0.7799 (5)0.0298 (17)
H150.07370.65950.76770.036*
C160.0216 (10)0.7642 (5)0.7157 (5)0.039 (2)
H160.10250.75920.65750.047*
C170.0795 (10)0.8335 (4)0.7340 (5)0.0354 (19)
H170.06170.87410.68820.042*
C180.1997 (9)0.8432 (4)0.8141 (5)0.0318 (17)
H180.26790.88940.82420.038*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ti10.0213 (6)0.0233 (8)0.0207 (6)0.0002 (5)0.0011 (5)0.0010 (5)
Cl20.0280 (9)0.0414 (12)0.0313 (10)0.0015 (8)0.0083 (7)0.0056 (8)
S10.0349 (10)0.0222 (11)0.0301 (10)0.0038 (8)0.0051 (8)0.0004 (8)
Cl10.0344 (10)0.0299 (11)0.0254 (9)0.0016 (7)0.0051 (7)0.0036 (7)
O10.039 (3)0.039 (3)0.039 (3)0.008 (2)0.007 (2)0.005 (2)
O20.051 (3)0.026 (3)0.048 (3)0.011 (2)0.003 (3)0.007 (2)
N10.024 (3)0.021 (3)0.026 (3)0.001 (2)0.004 (2)0.003 (2)
C10.019 (7)0.019 (7)0.027 (6)0.009 (5)0.000 (6)0.003 (5)
C20.070 (13)0.006 (8)0.030 (7)0.009 (7)0.015 (8)0.002 (5)
C30.087 (18)0.036 (9)0.024 (6)0.002 (8)0.000 (8)0.011 (6)
C40.040 (13)0.050 (10)0.029 (6)0.003 (10)0.004 (9)0.007 (6)
C50.022 (18)0.022 (11)0.047 (8)0.004 (10)0.010 (8)0.001 (6)
C60.042 (10)0.016 (8)0.033 (8)0.004 (7)0.009 (10)0.002 (10)
C70.071 (16)0.068 (14)0.041 (7)0.009 (11)0.012 (10)0.021 (8)
C1'0.018 (11)0.032 (9)0.028 (8)0.010 (8)0.001 (7)0.017 (7)
C2'0.038 (12)0.033 (9)0.028 (8)0.009 (8)0.004 (8)0.005 (6)
C3'0.039 (13)0.043 (9)0.033 (8)0.003 (9)0.002 (7)0.006 (7)
C4'0.031 (13)0.046 (10)0.041 (8)0.001 (11)0.010 (10)0.013 (7)
C5'0.015 (17)0.021 (10)0.064 (14)0.008 (11)0.001 (13)0.020 (7)
C6'0.042 (13)0.024 (8)0.049 (14)0.000 (10)0.005 (14)0.006 (13)
C7'0.041 (14)0.080 (18)0.059 (10)0.009 (11)0.002 (10)0.032 (11)
C80.033 (4)0.022 (4)0.038 (4)0.006 (3)0.001 (3)0.000 (3)
C90.031 (4)0.023 (4)0.034 (4)0.002 (3)0.008 (3)0.001 (3)
C100.023 (3)0.030 (5)0.021 (3)0.003 (3)0.006 (3)0.001 (3)
C110.033 (4)0.036 (5)0.017 (3)0.006 (3)0.001 (3)0.002 (3)
C120.038 (4)0.017 (4)0.029 (4)0.001 (3)0.005 (3)0.006 (3)
C130.029 (4)0.024 (4)0.028 (4)0.004 (3)0.003 (3)0.001 (3)
C140.027 (4)0.026 (4)0.024 (4)0.003 (3)0.007 (3)0.002 (3)
C150.023 (4)0.042 (5)0.023 (4)0.003 (3)0.004 (3)0.003 (3)
C160.032 (4)0.057 (6)0.026 (4)0.008 (4)0.003 (3)0.001 (4)
C170.039 (4)0.039 (5)0.029 (4)0.021 (4)0.007 (4)0.022 (3)
C180.026 (4)0.028 (5)0.042 (5)0.002 (3)0.006 (4)0.003 (3)
Geometric parameters (Å, º) top
Ti1—N11.954 (7)C3'—C4'1.37 (3)
Ti1—Cl12.2517 (19)C3'—H3'0.9500
Ti1—Cl22.262 (2)C4'—C5'1.28 (4)
Ti1—C112.300 (6)C4'—C7'1.51 (3)
Ti1—C122.327 (7)C5'—C6'1.40 (7)
Ti1—C102.350 (6)C5'—H5'0.9500
Ti1—C142.452 (6)C6'—H6'0.9500
Ti1—C132.487 (7)C7'—H7'A0.9800
S1—O21.421 (5)C7'—H7'B0.9800
S1—O11.437 (5)C7'—H7'C0.9800
S1—N11.606 (5)C8—C91.521 (9)
S1—C11.722 (17)C8—H8A0.9900
S1—C1'1.833 (13)C8—H8B0.9900
N1—C81.478 (8)C9—C101.495 (9)
C1—C61.36 (7)C9—H9A0.9900
C1—C21.376 (19)C9—H9B0.9900
C2—C31.33 (2)C10—C111.397 (9)
C2—H20.9500C10—C141.420 (9)
C3—C41.38 (3)C11—C121.405 (10)
C3—H30.9500C11—H111.0000
C4—C51.42 (4)C12—C131.431 (10)
C4—C71.50 (2)C12—H121.0000
C5—C61.36 (5)C13—C181.408 (9)
C5—H50.9500C13—C141.431 (9)
C6—H60.9500C14—C151.421 (10)
C7—H7A0.9800C15—C161.355 (10)
C7—H7B0.9800C15—H150.9500
C7—H7C0.9800C16—C171.424 (11)
C1'—C2'1.3900C16—H160.9500
C1'—C6'1.40 (10)C17—C181.348 (10)
C2'—C3'1.39 (2)C17—H170.9500
C2'—H2'0.9500C18—H180.9500
N1—Ti1—Cl1111.43 (16)C3'—C2'—H2'121.1
N1—Ti1—Cl2112.32 (17)C1'—C2'—H2'121.1
Cl1—Ti1—Cl2108.40 (8)C4'—C3'—C2'122.6 (19)
N1—Ti1—C1196.0 (2)C4'—C3'—H3'118.7
Cl1—Ti1—C11139.20 (19)C2'—C3'—H3'118.7
Cl2—Ti1—C1186.76 (18)C5'—C4'—C3'117 (3)
N1—Ti1—C12129.0 (2)C5'—C4'—C7'124 (3)
Cl1—Ti1—C12106.47 (18)C3'—C4'—C7'118 (2)
Cl2—Ti1—C1285.51 (18)C4'—C5'—C6'126 (5)
C11—Ti1—C1235.3 (2)C4'—C5'—H5'116.8
N1—Ti1—C1071.2 (2)C6'—C5'—H5'117.3
Cl1—Ti1—C10127.80 (18)C5'—C6'—C1'116 (6)
Cl2—Ti1—C10118.55 (17)C5'—C6'—H6'121.3
C11—Ti1—C1035.0 (2)C1'—C6'—H6'122.1
C12—Ti1—C1058.7 (2)C4'—C7'—H7'A109.5
N1—Ti1—C1486.9 (2)C4'—C7'—H7'B109.5
Cl1—Ti1—C1493.90 (16)H7'A—C7'—H7'B109.5
Cl2—Ti1—C14141.12 (16)C4'—C7'—H7'C109.5
C11—Ti1—C1456.9 (2)H7'A—C7'—H7'C109.5
C12—Ti1—C1457.3 (2)H7'B—C7'—H7'C109.5
C10—Ti1—C1434.3 (2)N1—C8—C9106.3 (5)
N1—Ti1—C13120.6 (2)N1—C8—H8A110.5
Cl1—Ti1—C1382.72 (16)C9—C8—H8A110.5
Cl2—Ti1—C13116.76 (17)N1—C8—H8B110.5
C11—Ti1—C1357.0 (2)C9—C8—H8B110.5
C12—Ti1—C1334.4 (2)H8A—C8—H8B108.7
C10—Ti1—C1357.2 (2)C10—C9—C8109.5 (5)
C14—Ti1—C1333.7 (2)C10—C9—H9A109.8
O2—S1—O1118.5 (3)C8—C9—H9A109.8
O2—S1—N1112.8 (3)C10—C9—H9B109.8
O1—S1—N1101.5 (3)C8—C9—H9B109.8
O2—S1—C1104.6 (6)H9A—C9—H9B108.2
O1—S1—C1108.7 (6)C11—C10—C14107.1 (6)
N1—S1—C1110.7 (7)C11—C10—C9125.4 (6)
O2—S1—C1'109.5 (5)C14—C10—C9127.3 (6)
O1—S1—C1'111.3 (5)C11—C10—Ti170.6 (4)
N1—S1—C1'101.6 (7)C14—C10—Ti176.8 (3)
C1—S1—C1'9.0 (10)C9—C10—Ti1113.9 (4)
O2—S1—Ti1131.2 (2)C10—C11—C12109.8 (6)
O1—S1—Ti163.1 (2)C10—C11—Ti174.5 (4)
N1—S1—Ti138.4 (2)C12—C11—Ti173.4 (4)
C1—S1—Ti1121.4 (6)C10—C11—H11124.9
C1'—S1—Ti1114.3 (6)C12—C11—H11124.9
C8—N1—S1117.3 (4)Ti1—C11—H11124.9
C8—N1—Ti1131.8 (4)C11—C12—C13107.7 (6)
S1—N1—Ti1110.8 (3)C11—C12—Ti171.3 (4)
C6—C1—C2120 (2)C13—C12—Ti178.9 (4)
C6—C1—S1120 (2)C11—C12—H12125.5
C2—C1—S1119.7 (12)C13—C12—H12125.5
C3—C2—C1119.9 (14)Ti1—C12—H12125.5
C3—C2—H2120.0C18—C13—C14120.3 (6)
C1—C2—H2120.0C18—C13—C12133.3 (7)
C2—C3—C4121.5 (15)C14—C13—C12106.5 (6)
C2—C3—H3119.2C18—C13—Ti1125.3 (4)
C4—C3—H3119.2C14—C13—Ti171.8 (4)
C3—C4—C5118 (2)C12—C13—Ti166.7 (4)
C3—C4—C7122.6 (18)C10—C14—C15131.7 (6)
C5—C4—C7119 (2)C10—C14—C13108.7 (6)
C6—C5—C4119 (4)C15—C14—C13119.6 (6)
C6—C5—H5120.5C10—C14—Ti168.9 (4)
C4—C5—H5120.5C15—C14—Ti1124.2 (4)
C5—C6—C1121 (4)C13—C14—Ti174.5 (4)
C5—C6—H6119.7C16—C15—C14118.5 (7)
C1—C6—H6119.7C16—C15—H15120.8
C4—C7—H7A109.5C14—C15—H15120.8
C4—C7—H7B109.5C15—C16—C17121.2 (7)
H7A—C7—H7B109.5C15—C16—H16119.4
C4—C7—H7C109.5C17—C16—H16119.4
H7A—C7—H7C109.5C18—C17—C16122.1 (7)
H7B—C7—H7C109.5C18—C17—H17119.0
C2'—C1'—C6'120 (3)C16—C17—H17119.0
C2'—C1'—S1121.5 (5)C17—C18—C13118.4 (7)
C6'—C1'—S1118 (3)C17—C18—H18120.8
C3'—C2'—C1'117.8 (10)C13—C18—H18120.8
N1—Ti1—S1—O274.2 (4)N1—Ti1—C10—C14113.5 (4)
Cl1—Ti1—S1—O2159.8 (3)Cl1—Ti1—C10—C1410.5 (5)
Cl2—Ti1—S1—O250.8 (3)Cl2—Ti1—C10—C14140.8 (3)
C11—Ti1—S1—O239.1 (4)C11—Ti1—C10—C14113.7 (6)
C12—Ti1—S1—O241.7 (6)C12—Ti1—C10—C1476.6 (4)
C10—Ti1—S1—O270.0 (3)C13—Ti1—C10—C1435.8 (4)
C14—Ti1—S1—O2103.9 (3)N1—Ti1—C10—C911.8 (5)
C13—Ti1—S1—O2116.7 (4)Cl1—Ti1—C10—C9114.7 (4)
N1—Ti1—S1—O1179.7 (4)Cl2—Ti1—C10—C994.0 (5)
Cl1—Ti1—S1—O154.4 (2)C11—Ti1—C10—C9121.0 (7)
Cl2—Ti1—S1—O154.7 (2)C12—Ti1—C10—C9158.2 (6)
C11—Ti1—S1—O1144.6 (3)C14—Ti1—C10—C9125.2 (7)
C12—Ti1—S1—O1147.2 (5)C13—Ti1—C10—C9161.0 (6)
C10—Ti1—S1—O1175.5 (3)C14—C10—C11—C123.3 (7)
C14—Ti1—S1—O1150.6 (3)C9—C10—C11—C12171.5 (6)
C13—Ti1—S1—O1137.8 (4)Ti1—C10—C11—C1265.4 (5)
Cl1—Ti1—S1—N1126.0 (3)C14—C10—C11—Ti168.8 (4)
Cl2—Ti1—S1—N1125.0 (3)C9—C10—C11—Ti1106.1 (6)
C11—Ti1—S1—N135.1 (4)N1—Ti1—C11—C1044.3 (4)
C12—Ti1—S1—N132.5 (6)Cl1—Ti1—C11—C1088.8 (5)
C10—Ti1—S1—N14.1 (4)Cl2—Ti1—C11—C10156.4 (4)
C14—Ti1—S1—N129.7 (4)C12—Ti1—C11—C10116.8 (6)
C13—Ti1—S1—N142.5 (4)C14—Ti1—C11—C1038.1 (4)
N1—Ti1—S1—C184.0 (8)C13—Ti1—C11—C1078.5 (4)
Cl1—Ti1—S1—C142.0 (7)N1—Ti1—C11—C12161.1 (4)
Cl2—Ti1—S1—C1151.1 (7)Cl1—Ti1—C11—C1227.9 (5)
C11—Ti1—S1—C1119.1 (8)Cl2—Ti1—C11—C1286.8 (4)
C12—Ti1—S1—C1116.4 (9)C10—Ti1—C11—C12116.8 (6)
C10—Ti1—S1—C188.1 (8)C14—Ti1—C11—C1278.7 (4)
C14—Ti1—S1—C154.3 (8)C13—Ti1—C11—C1238.3 (4)
C13—Ti1—S1—C141.4 (8)C10—C11—C12—C135.1 (7)
N1—Ti1—S1—C1'77.7 (7)Ti1—C11—C12—C1371.3 (5)
Cl1—Ti1—S1—C1'48.2 (6)C10—C11—C12—Ti166.1 (5)
Cl2—Ti1—S1—C1'157.3 (6)N1—Ti1—C12—C1124.5 (5)
C11—Ti1—S1—C1'112.8 (6)Cl1—Ti1—C12—C11161.4 (4)
C12—Ti1—S1—C1'110.2 (8)Cl2—Ti1—C12—C1190.7 (4)
C10—Ti1—S1—C1'81.9 (6)C10—Ti1—C12—C1136.8 (4)
C14—Ti1—S1—C1'48.0 (6)C14—Ti1—C12—C1177.5 (4)
C13—Ti1—S1—C1'35.2 (7)C13—Ti1—C12—C11113.2 (6)
O2—S1—N1—C853.9 (6)N1—Ti1—C12—C1388.6 (4)
O1—S1—N1—C8178.1 (5)Cl1—Ti1—C12—C1348.2 (4)
C1—S1—N1—C862.9 (8)Cl2—Ti1—C12—C13156.1 (4)
C1'—S1—N1—C863.3 (7)C11—Ti1—C12—C13113.2 (6)
Ti1—S1—N1—C8177.8 (7)C10—Ti1—C12—C1376.4 (4)
O2—S1—N1—Ti1128.2 (3)C14—Ti1—C12—C1335.7 (4)
O1—S1—N1—Ti10.3 (4)C11—C12—C13—C18176.7 (7)
C1—S1—N1—Ti1114.9 (6)Ti1—C12—C13—C18117.3 (7)
C1'—S1—N1—Ti1114.6 (5)C11—C12—C13—C144.8 (7)
Cl1—Ti1—N1—C8117.3 (6)Ti1—C12—C13—C1461.2 (4)
Cl2—Ti1—N1—C8120.8 (6)C11—C12—C13—Ti166.1 (4)
C11—Ti1—N1—C831.9 (6)N1—Ti1—C13—C18116.9 (6)
C12—Ti1—N1—C817.9 (7)Cl1—Ti1—C13—C186.3 (6)
C10—Ti1—N1—C86.9 (6)Cl2—Ti1—C13—C18100.7 (6)
C14—Ti1—N1—C824.3 (6)C11—Ti1—C13—C18166.9 (7)
C13—Ti1—N1—C823.1 (7)C12—Ti1—C13—C18127.5 (8)
Cl1—Ti1—N1—S160.1 (3)C10—Ti1—C13—C18151.2 (7)
Cl2—Ti1—N1—S161.8 (3)C14—Ti1—C13—C18114.7 (8)
C11—Ti1—N1—S1150.7 (3)N1—Ti1—C13—C142.2 (5)
C12—Ti1—N1—S1164.7 (3)Cl1—Ti1—C13—C14108.4 (4)
C10—Ti1—N1—S1175.7 (4)Cl2—Ti1—C13—C14144.6 (3)
C14—Ti1—N1—S1153.1 (3)C11—Ti1—C13—C1478.4 (4)
C13—Ti1—N1—S1154.3 (3)C12—Ti1—C13—C14117.8 (6)
O2—S1—C1—C628 (4)C10—Ti1—C13—C1436.5 (4)
O1—S1—C1—C6155 (4)N1—Ti1—C13—C12115.5 (4)
N1—S1—C1—C694 (4)Cl1—Ti1—C13—C12133.8 (4)
C1'—S1—C1—C696 (7)Cl2—Ti1—C13—C1226.9 (4)
Ti1—S1—C1—C6135 (4)C11—Ti1—C13—C1239.4 (4)
O2—S1—C1—C2154.8 (17)C10—Ti1—C13—C1281.3 (4)
O1—S1—C1—C227 (2)C14—Ti1—C13—C12117.8 (6)
N1—S1—C1—C283.4 (19)C11—C10—C14—C15177.8 (6)
C1'—S1—C1—C281 (6)C9—C10—C14—C157.5 (11)
Ti1—S1—C1—C242 (2)Ti1—C10—C14—C15117.6 (7)
C6—C1—C2—C35 (5)C11—C10—C14—C130.2 (7)
S1—C1—C2—C3177.8 (14)C9—C10—C14—C13174.5 (6)
C1—C2—C3—C45 (3)Ti1—C10—C14—C1364.3 (4)
C2—C3—C4—C55 (4)C11—C10—C14—Ti164.6 (4)
C2—C3—C4—C7178.0 (16)C9—C10—C14—Ti1110.1 (6)
C3—C4—C5—C64 (7)C18—C13—C14—C10178.4 (6)
C7—C4—C5—C6178 (5)C12—C13—C14—C102.8 (7)
C4—C5—C6—C15 (10)Ti1—C13—C14—C1060.8 (4)
C2—C1—C6—C55 (9)C18—C13—C14—C150.1 (9)
S1—C1—C6—C5178 (5)C12—C13—C14—C15178.8 (6)
O2—S1—C1'—C2'178.8 (3)Ti1—C13—C14—C15120.9 (6)
O1—S1—C1'—C2'45.9 (6)C18—C13—C14—Ti1120.8 (6)
N1—S1—C1'—C2'61.6 (5)C12—C13—C14—Ti157.9 (4)
C1—S1—C1'—C2'121 (6)N1—Ti1—C14—C1060.4 (4)
Ti1—S1—C1'—C2'23.2 (6)Cl1—Ti1—C14—C10171.7 (4)
O2—S1—C1'—C6'2 (5)Cl2—Ti1—C14—C1062.2 (5)
O1—S1—C1'—C6'135 (5)C11—Ti1—C14—C1038.8 (4)
N1—S1—C1'—C6'117 (5)C12—Ti1—C14—C1081.2 (4)
C1—S1—C1'—C6'60 (7)C13—Ti1—C14—C10117.6 (6)
Ti1—S1—C1'—C6'156 (5)N1—Ti1—C14—C1566.4 (6)
C6'—C1'—C2'—C3'1 (5)Cl1—Ti1—C14—C1544.9 (6)
S1—C1'—C2'—C3'179.9 (15)Cl2—Ti1—C14—C15170.9 (5)
C1'—C2'—C3'—C4'1 (2)C11—Ti1—C14—C15165.6 (7)
C2'—C3'—C4'—C5'5 (4)C12—Ti1—C14—C15152.0 (7)
C2'—C3'—C4'—C7'177.8 (16)C10—Ti1—C14—C15126.8 (8)
C3'—C4'—C5'—C6'7 (9)C13—Ti1—C14—C15115.5 (7)
C7'—C4'—C5'—C6'176 (6)N1—Ti1—C14—C13178.1 (4)
C4'—C5'—C6'—C1'5 (12)Cl1—Ti1—C14—C1370.6 (4)
C2'—C1'—C6'—C5'0 (9)Cl2—Ti1—C14—C1355.4 (5)
S1—C1'—C6'—C5'179 (5)C11—Ti1—C14—C1378.9 (4)
S1—N1—C8—C9160.2 (5)C12—Ti1—C14—C1336.5 (4)
Ti1—N1—C8—C922.5 (8)C10—Ti1—C14—C13117.6 (6)
N1—C8—C9—C1027.9 (8)C10—C14—C15—C16178.1 (6)
C8—C9—C10—C11108.2 (7)C13—C14—C15—C160.2 (9)
C8—C9—C10—C1465.5 (8)Ti1—C14—C15—C1690.6 (7)
C8—C9—C10—Ti125.8 (7)C14—C15—C16—C171.0 (10)
N1—Ti1—C10—C11132.8 (5)C15—C16—C17—C181.7 (10)
Cl1—Ti1—C10—C11124.2 (4)C16—C17—C18—C131.5 (10)
Cl2—Ti1—C10—C1127.0 (5)C14—C13—C18—C170.7 (9)
C12—Ti1—C10—C1137.2 (4)C12—C13—C18—C17179.0 (7)
C14—Ti1—C10—C11113.7 (6)Ti1—C13—C18—C1789.0 (7)
C13—Ti1—C10—C1178.0 (4)
 

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