Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802007821/ob6130sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802007821/ob6130Isup2.hkl |
CCDC reference: 189303
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.
[TiCl2(C18H17NO2S)] | F(000) = 880 |
Mr = 430.19 | Dx = 1.612 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 7.3761 (8) Å | Cell parameters from 2012 reflections |
b = 17.3967 (19) Å | θ = 3.7–23.5° |
c = 13.9155 (15) Å | µ = 0.91 mm−1 |
β = 96.961 (3)° | T = 163 K |
V = 1772.5 (3) Å3 | Block, dark red |
Z = 4 | 0.5 × 0.24 × 0.18 mm |
Siemens CCD area-detector diffractometer | 2932 independent reflections |
Radiation source: fine-focus sealed tube | 2208 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.047 |
Detector resolution: 8.192 pixels mm-1 | θmax = 26.3°, θmin = 3.0° |
φ and ω scans | h = −9→7 |
Absorption correction: multi-scan (Blessing, 1995) | k = −19→17 |
Tmin = 0.700, Tmax = 0.848 | l = −17→14 |
4699 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.087 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.181 | H-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 parameters | Δρmax = 0.63 e Å−3 |
54 restraints | Δρmin = −0.51 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ti1 | 0.44140 (15) | 0.67491 (7) | 0.88089 (8) | 0.0221 (3) | |
Cl2 | 0.7029 (2) | 0.68374 (11) | 0.98356 (12) | 0.0345 (5) | |
S1 | 0.5009 (2) | 0.51642 (10) | 0.81898 (13) | 0.0290 (5) | |
Cl1 | 0.4896 (2) | 0.72736 (10) | 0.73824 (12) | 0.0298 (5) | |
O1 | 0.6436 (6) | 0.5709 (3) | 0.8085 (3) | 0.0387 (13) | |
O2 | 0.5458 (7) | 0.4484 (3) | 0.8733 (4) | 0.0420 (14) | |
N1 | 0.3544 (7) | 0.5691 (3) | 0.8648 (4) | 0.0234 (13) | |
C1 | 0.413 (3) | 0.4841 (10) | 0.7058 (12) | 0.022 (3) | 0.54 (2) |
C2 | 0.421 (3) | 0.5305 (8) | 0.6264 (10) | 0.035 (4) | 0.54 (2) |
H2 | 0.4711 | 0.5808 | 0.6343 | 0.042* | 0.54 (2) |
C3 | 0.359 (3) | 0.5049 (9) | 0.5384 (10) | 0.050 (6) | 0.54 (2) |
H3 | 0.3742 | 0.5358 | 0.4837 | 0.060* | 0.54 (2) |
C4 | 0.274 (3) | 0.4341 (14) | 0.5248 (15) | 0.040 (4) | 0.54 (2) |
C5 | 0.266 (8) | 0.387 (2) | 0.607 (3) | 0.031 (7) | 0.54 (2) |
H5 | 0.2160 | 0.3363 | 0.6000 | 0.038* | 0.54 (2) |
C6 | 0.330 (11) | 0.414 (4) | 0.696 (3) | 0.030 (5) | 0.54 (2) |
H6 | 0.3167 | 0.3844 | 0.7519 | 0.036* | 0.54 (2) |
C7 | 0.198 (3) | 0.4051 (9) | 0.4270 (9) | 0.061 (6) | 0.54 (2) |
H7A | 0.2233 | 0.4423 | 0.3775 | 0.092* | 0.54 (2) |
H7B | 0.0657 | 0.3981 | 0.4248 | 0.092* | 0.54 (2) |
H7C | 0.2550 | 0.3557 | 0.4147 | 0.092* | 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' | 0.3419 | 0.5998 | 0.6455 | 0.040* | 0.46 (2) |
C3' | 0.224 (3) | 0.5226 (11) | 0.5456 (12) | 0.039 (5) | 0.46 (2) |
H3' | 0.1828 | 0.5602 | 0.4984 | 0.047* | 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' | 0.2009 | 0.3464 | 0.5794 | 0.040* | 0.46 (2) |
C6' | 0.336 (13) | 0.414 (6) | 0.682 (4) | 0.038 (8) | 0.46 (2) |
H6' | 0.3746 | 0.3740 | 0.7266 | 0.046* | 0.46 (2) |
C7' | 0.093 (3) | 0.4264 (16) | 0.4261 (16) | 0.061 (6) | 0.46 (2) |
H7'A | 0.0587 | 0.4736 | 0.3899 | 0.091* | 0.46 (2) |
H7'B | −0.0170 | 0.3965 | 0.4337 | 0.091* | 0.46 (2) |
H7'C | 0.1745 | 0.3958 | 0.3906 | 0.091* | 0.46 (2) |
C8 | 0.1815 (9) | 0.5322 (4) | 0.8834 (5) | 0.0313 (17) | |
H8A | 0.2047 | 0.4798 | 0.9096 | 0.038* | |
H8B | 0.0963 | 0.5287 | 0.8228 | 0.038* | |
C9 | 0.1015 (9) | 0.5829 (4) | 0.9568 (5) | 0.0288 (16) | |
H9A | −0.0336 | 0.5805 | 0.9459 | 0.035* | |
H9B | 0.1420 | 0.5642 | 1.0231 | 0.035* | |
C10 | 0.1634 (8) | 0.6639 (4) | 0.9463 (5) | 0.0245 (15) | |
C11 | 0.2902 (9) | 0.7026 (4) | 1.0119 (5) | 0.0289 (17) | |
H11 | 0.3301 | 0.6857 | 1.0798 | 0.035* | |
C12 | 0.3353 (9) | 0.7735 (4) | 0.9724 (5) | 0.0289 (16) | |
H12 | 0.4125 | 0.8144 | 1.0074 | 0.035* | |
C13 | 0.2215 (9) | 0.7831 (4) | 0.8824 (5) | 0.0270 (16) | |
C14 | 0.1195 (9) | 0.7135 (4) | 0.8657 (5) | 0.0253 (16) | |
C15 | −0.0045 (9) | 0.7052 (4) | 0.7799 (5) | 0.0298 (17) | |
H15 | −0.0737 | 0.6595 | 0.7677 | 0.036* | |
C16 | −0.0216 (10) | 0.7642 (5) | 0.7157 (5) | 0.039 (2) | |
H16 | −0.1025 | 0.7592 | 0.6575 | 0.047* | |
C17 | 0.0795 (10) | 0.8335 (4) | 0.7340 (5) | 0.0354 (19) | |
H17 | 0.0617 | 0.8741 | 0.6882 | 0.042* | |
C18 | 0.1997 (9) | 0.8432 (4) | 0.8141 (5) | 0.0318 (17) | |
H18 | 0.2679 | 0.8894 | 0.8242 | 0.038* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.0213 (6) | 0.0233 (8) | 0.0207 (6) | −0.0002 (5) | −0.0011 (5) | 0.0010 (5) |
Cl2 | 0.0280 (9) | 0.0414 (12) | 0.0313 (10) | 0.0015 (8) | −0.0083 (7) | −0.0056 (8) |
S1 | 0.0349 (10) | 0.0222 (11) | 0.0301 (10) | 0.0038 (8) | 0.0051 (8) | 0.0004 (8) |
Cl1 | 0.0344 (10) | 0.0299 (11) | 0.0254 (9) | 0.0016 (7) | 0.0051 (7) | 0.0036 (7) |
O1 | 0.039 (3) | 0.039 (3) | 0.039 (3) | −0.008 (2) | 0.007 (2) | −0.005 (2) |
O2 | 0.051 (3) | 0.026 (3) | 0.048 (3) | 0.011 (2) | 0.003 (3) | 0.007 (2) |
N1 | 0.024 (3) | 0.021 (3) | 0.026 (3) | 0.001 (2) | 0.004 (2) | −0.003 (2) |
C1 | 0.019 (7) | 0.019 (7) | 0.027 (6) | 0.009 (5) | 0.000 (6) | −0.003 (5) |
C2 | 0.070 (13) | 0.006 (8) | 0.030 (7) | 0.009 (7) | 0.015 (8) | 0.002 (5) |
C3 | 0.087 (18) | 0.036 (9) | 0.024 (6) | −0.002 (8) | 0.000 (8) | 0.011 (6) |
C4 | 0.040 (13) | 0.050 (10) | 0.029 (6) | 0.003 (10) | 0.004 (9) | −0.007 (6) |
C5 | 0.022 (18) | 0.022 (11) | 0.047 (8) | 0.004 (10) | −0.010 (8) | 0.001 (6) |
C6 | 0.042 (10) | 0.016 (8) | 0.033 (8) | −0.004 (7) | 0.009 (10) | −0.002 (10) |
C7 | 0.071 (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) |
C8 | 0.033 (4) | 0.022 (4) | 0.038 (4) | −0.006 (3) | −0.001 (3) | 0.000 (3) |
C9 | 0.031 (4) | 0.023 (4) | 0.034 (4) | −0.002 (3) | 0.008 (3) | 0.001 (3) |
C10 | 0.023 (3) | 0.030 (5) | 0.021 (3) | 0.003 (3) | 0.006 (3) | 0.001 (3) |
C11 | 0.033 (4) | 0.036 (5) | 0.017 (3) | 0.006 (3) | 0.001 (3) | −0.002 (3) |
C12 | 0.038 (4) | 0.017 (4) | 0.029 (4) | 0.001 (3) | −0.005 (3) | −0.006 (3) |
C13 | 0.029 (4) | 0.024 (4) | 0.028 (4) | 0.004 (3) | 0.003 (3) | 0.001 (3) |
C14 | 0.027 (4) | 0.026 (4) | 0.024 (4) | 0.003 (3) | 0.007 (3) | −0.002 (3) |
C15 | 0.023 (4) | 0.042 (5) | 0.023 (4) | 0.003 (3) | −0.004 (3) | −0.003 (3) |
C16 | 0.032 (4) | 0.057 (6) | 0.026 (4) | 0.008 (4) | −0.003 (3) | 0.001 (4) |
C17 | 0.039 (4) | 0.039 (5) | 0.029 (4) | 0.021 (4) | 0.007 (4) | 0.022 (3) |
C18 | 0.026 (4) | 0.028 (5) | 0.042 (5) | 0.002 (3) | 0.006 (4) | 0.003 (3) |
Ti1—N1 | 1.954 (7) | C3'—C4' | 1.37 (3) |
Ti1—Cl1 | 2.2517 (19) | C3'—H3' | 0.9500 |
Ti1—Cl2 | 2.262 (2) | C4'—C5' | 1.28 (4) |
Ti1—C11 | 2.300 (6) | C4'—C7' | 1.51 (3) |
Ti1—C12 | 2.327 (7) | C5'—C6' | 1.40 (7) |
Ti1—C10 | 2.350 (6) | C5'—H5' | 0.9500 |
Ti1—C14 | 2.452 (6) | C6'—H6' | 0.9500 |
Ti1—C13 | 2.487 (7) | C7'—H7'A | 0.9800 |
S1—O2 | 1.421 (5) | C7'—H7'B | 0.9800 |
S1—O1 | 1.437 (5) | C7'—H7'C | 0.9800 |
S1—N1 | 1.606 (5) | C8—C9 | 1.521 (9) |
S1—C1 | 1.722 (17) | C8—H8A | 0.9900 |
S1—C1' | 1.833 (13) | C8—H8B | 0.9900 |
N1—C8 | 1.478 (8) | C9—C10 | 1.495 (9) |
C1—C6 | 1.36 (7) | C9—H9A | 0.9900 |
C1—C2 | 1.376 (19) | C9—H9B | 0.9900 |
C2—C3 | 1.33 (2) | C10—C11 | 1.397 (9) |
C2—H2 | 0.9500 | C10—C14 | 1.420 (9) |
C3—C4 | 1.38 (3) | C11—C12 | 1.405 (10) |
C3—H3 | 0.9500 | C11—H11 | 1.0000 |
C4—C5 | 1.42 (4) | C12—C13 | 1.431 (10) |
C4—C7 | 1.50 (2) | C12—H12 | 1.0000 |
C5—C6 | 1.36 (5) | C13—C18 | 1.408 (9) |
C5—H5 | 0.9500 | C13—C14 | 1.431 (9) |
C6—H6 | 0.9500 | C14—C15 | 1.421 (10) |
C7—H7A | 0.9800 | C15—C16 | 1.355 (10) |
C7—H7B | 0.9800 | C15—H15 | 0.9500 |
C7—H7C | 0.9800 | C16—C17 | 1.424 (11) |
C1'—C2' | 1.3900 | C16—H16 | 0.9500 |
C1'—C6' | 1.40 (10) | C17—C18 | 1.348 (10) |
C2'—C3' | 1.39 (2) | C17—H17 | 0.9500 |
C2'—H2' | 0.9500 | C18—H18 | 0.9500 |
N1—Ti1—Cl1 | 111.43 (16) | C3'—C2'—H2' | 121.1 |
N1—Ti1—Cl2 | 112.32 (17) | C1'—C2'—H2' | 121.1 |
Cl1—Ti1—Cl2 | 108.40 (8) | C4'—C3'—C2' | 122.6 (19) |
N1—Ti1—C11 | 96.0 (2) | C4'—C3'—H3' | 118.7 |
Cl1—Ti1—C11 | 139.20 (19) | C2'—C3'—H3' | 118.7 |
Cl2—Ti1—C11 | 86.76 (18) | C5'—C4'—C3' | 117 (3) |
N1—Ti1—C12 | 129.0 (2) | C5'—C4'—C7' | 124 (3) |
Cl1—Ti1—C12 | 106.47 (18) | C3'—C4'—C7' | 118 (2) |
Cl2—Ti1—C12 | 85.51 (18) | C4'—C5'—C6' | 126 (5) |
C11—Ti1—C12 | 35.3 (2) | C4'—C5'—H5' | 116.8 |
N1—Ti1—C10 | 71.2 (2) | C6'—C5'—H5' | 117.3 |
Cl1—Ti1—C10 | 127.80 (18) | C5'—C6'—C1' | 116 (6) |
Cl2—Ti1—C10 | 118.55 (17) | C5'—C6'—H6' | 121.3 |
C11—Ti1—C10 | 35.0 (2) | C1'—C6'—H6' | 122.1 |
C12—Ti1—C10 | 58.7 (2) | C4'—C7'—H7'A | 109.5 |
N1—Ti1—C14 | 86.9 (2) | C4'—C7'—H7'B | 109.5 |
Cl1—Ti1—C14 | 93.90 (16) | H7'A—C7'—H7'B | 109.5 |
Cl2—Ti1—C14 | 141.12 (16) | C4'—C7'—H7'C | 109.5 |
C11—Ti1—C14 | 56.9 (2) | H7'A—C7'—H7'C | 109.5 |
C12—Ti1—C14 | 57.3 (2) | H7'B—C7'—H7'C | 109.5 |
C10—Ti1—C14 | 34.3 (2) | N1—C8—C9 | 106.3 (5) |
N1—Ti1—C13 | 120.6 (2) | N1—C8—H8A | 110.5 |
Cl1—Ti1—C13 | 82.72 (16) | C9—C8—H8A | 110.5 |
Cl2—Ti1—C13 | 116.76 (17) | N1—C8—H8B | 110.5 |
C11—Ti1—C13 | 57.0 (2) | C9—C8—H8B | 110.5 |
C12—Ti1—C13 | 34.4 (2) | H8A—C8—H8B | 108.7 |
C10—Ti1—C13 | 57.2 (2) | C10—C9—C8 | 109.5 (5) |
C14—Ti1—C13 | 33.7 (2) | C10—C9—H9A | 109.8 |
O2—S1—O1 | 118.5 (3) | C8—C9—H9A | 109.8 |
O2—S1—N1 | 112.8 (3) | C10—C9—H9B | 109.8 |
O1—S1—N1 | 101.5 (3) | C8—C9—H9B | 109.8 |
O2—S1—C1 | 104.6 (6) | H9A—C9—H9B | 108.2 |
O1—S1—C1 | 108.7 (6) | C11—C10—C14 | 107.1 (6) |
N1—S1—C1 | 110.7 (7) | C11—C10—C9 | 125.4 (6) |
O2—S1—C1' | 109.5 (5) | C14—C10—C9 | 127.3 (6) |
O1—S1—C1' | 111.3 (5) | C11—C10—Ti1 | 70.6 (4) |
N1—S1—C1' | 101.6 (7) | C14—C10—Ti1 | 76.8 (3) |
C1—S1—C1' | 9.0 (10) | C9—C10—Ti1 | 113.9 (4) |
O2—S1—Ti1 | 131.2 (2) | C10—C11—C12 | 109.8 (6) |
O1—S1—Ti1 | 63.1 (2) | C10—C11—Ti1 | 74.5 (4) |
N1—S1—Ti1 | 38.4 (2) | C12—C11—Ti1 | 73.4 (4) |
C1—S1—Ti1 | 121.4 (6) | C10—C11—H11 | 124.9 |
C1'—S1—Ti1 | 114.3 (6) | C12—C11—H11 | 124.9 |
C8—N1—S1 | 117.3 (4) | Ti1—C11—H11 | 124.9 |
C8—N1—Ti1 | 131.8 (4) | C11—C12—C13 | 107.7 (6) |
S1—N1—Ti1 | 110.8 (3) | C11—C12—Ti1 | 71.3 (4) |
C6—C1—C2 | 120 (2) | C13—C12—Ti1 | 78.9 (4) |
C6—C1—S1 | 120 (2) | C11—C12—H12 | 125.5 |
C2—C1—S1 | 119.7 (12) | C13—C12—H12 | 125.5 |
C3—C2—C1 | 119.9 (14) | Ti1—C12—H12 | 125.5 |
C3—C2—H2 | 120.0 | C18—C13—C14 | 120.3 (6) |
C1—C2—H2 | 120.0 | C18—C13—C12 | 133.3 (7) |
C2—C3—C4 | 121.5 (15) | C14—C13—C12 | 106.5 (6) |
C2—C3—H3 | 119.2 | C18—C13—Ti1 | 125.3 (4) |
C4—C3—H3 | 119.2 | C14—C13—Ti1 | 71.8 (4) |
C3—C4—C5 | 118 (2) | C12—C13—Ti1 | 66.7 (4) |
C3—C4—C7 | 122.6 (18) | C10—C14—C15 | 131.7 (6) |
C5—C4—C7 | 119 (2) | C10—C14—C13 | 108.7 (6) |
C6—C5—C4 | 119 (4) | C15—C14—C13 | 119.6 (6) |
C6—C5—H5 | 120.5 | C10—C14—Ti1 | 68.9 (4) |
C4—C5—H5 | 120.5 | C15—C14—Ti1 | 124.2 (4) |
C5—C6—C1 | 121 (4) | C13—C14—Ti1 | 74.5 (4) |
C5—C6—H6 | 119.7 | C16—C15—C14 | 118.5 (7) |
C1—C6—H6 | 119.7 | C16—C15—H15 | 120.8 |
C4—C7—H7A | 109.5 | C14—C15—H15 | 120.8 |
C4—C7—H7B | 109.5 | C15—C16—C17 | 121.2 (7) |
H7A—C7—H7B | 109.5 | C15—C16—H16 | 119.4 |
C4—C7—H7C | 109.5 | C17—C16—H16 | 119.4 |
H7A—C7—H7C | 109.5 | C18—C17—C16 | 122.1 (7) |
H7B—C7—H7C | 109.5 | C18—C17—H17 | 119.0 |
C2'—C1'—C6' | 120 (3) | C16—C17—H17 | 119.0 |
C2'—C1'—S1 | 121.5 (5) | C17—C18—C13 | 118.4 (7) |
C6'—C1'—S1 | 118 (3) | C17—C18—H18 | 120.8 |
C3'—C2'—C1' | 117.8 (10) | C13—C18—H18 | 120.8 |
N1—Ti1—S1—O2 | −74.2 (4) | N1—Ti1—C10—C14 | −113.5 (4) |
Cl1—Ti1—S1—O2 | 159.8 (3) | Cl1—Ti1—C10—C14 | −10.5 (5) |
Cl2—Ti1—S1—O2 | 50.8 (3) | Cl2—Ti1—C10—C14 | 140.8 (3) |
C11—Ti1—S1—O2 | −39.1 (4) | C11—Ti1—C10—C14 | 113.7 (6) |
C12—Ti1—S1—O2 | −41.7 (6) | C12—Ti1—C10—C14 | 76.6 (4) |
C10—Ti1—S1—O2 | −70.0 (3) | C13—Ti1—C10—C14 | 35.8 (4) |
C14—Ti1—S1—O2 | −103.9 (3) | N1—Ti1—C10—C9 | 11.8 (5) |
C13—Ti1—S1—O2 | −116.7 (4) | Cl1—Ti1—C10—C9 | 114.7 (4) |
N1—Ti1—S1—O1 | −179.7 (4) | Cl2—Ti1—C10—C9 | −94.0 (5) |
Cl1—Ti1—S1—O1 | 54.4 (2) | C11—Ti1—C10—C9 | −121.0 (7) |
Cl2—Ti1—S1—O1 | −54.7 (2) | C12—Ti1—C10—C9 | −158.2 (6) |
C11—Ti1—S1—O1 | −144.6 (3) | C14—Ti1—C10—C9 | 125.2 (7) |
C12—Ti1—S1—O1 | −147.2 (5) | C13—Ti1—C10—C9 | 161.0 (6) |
C10—Ti1—S1—O1 | −175.5 (3) | C14—C10—C11—C12 | −3.3 (7) |
C14—Ti1—S1—O1 | 150.6 (3) | C9—C10—C11—C12 | 171.5 (6) |
C13—Ti1—S1—O1 | 137.8 (4) | Ti1—C10—C11—C12 | 65.4 (5) |
Cl1—Ti1—S1—N1 | −126.0 (3) | C14—C10—C11—Ti1 | −68.8 (4) |
Cl2—Ti1—S1—N1 | 125.0 (3) | C9—C10—C11—Ti1 | 106.1 (6) |
C11—Ti1—S1—N1 | 35.1 (4) | N1—Ti1—C11—C10 | −44.3 (4) |
C12—Ti1—S1—N1 | 32.5 (6) | Cl1—Ti1—C11—C10 | 88.8 (5) |
C10—Ti1—S1—N1 | 4.1 (4) | Cl2—Ti1—C11—C10 | −156.4 (4) |
C14—Ti1—S1—N1 | −29.7 (4) | C12—Ti1—C11—C10 | 116.8 (6) |
C13—Ti1—S1—N1 | −42.5 (4) | C14—Ti1—C11—C10 | 38.1 (4) |
N1—Ti1—S1—C1 | 84.0 (8) | C13—Ti1—C11—C10 | 78.5 (4) |
Cl1—Ti1—S1—C1 | −42.0 (7) | N1—Ti1—C11—C12 | −161.1 (4) |
Cl2—Ti1—S1—C1 | −151.1 (7) | Cl1—Ti1—C11—C12 | −27.9 (5) |
C11—Ti1—S1—C1 | 119.1 (8) | Cl2—Ti1—C11—C12 | 86.8 (4) |
C12—Ti1—S1—C1 | 116.4 (9) | C10—Ti1—C11—C12 | −116.8 (6) |
C10—Ti1—S1—C1 | 88.1 (8) | C14—Ti1—C11—C12 | −78.7 (4) |
C14—Ti1—S1—C1 | 54.3 (8) | C13—Ti1—C11—C12 | −38.3 (4) |
C13—Ti1—S1—C1 | 41.4 (8) | C10—C11—C12—C13 | 5.1 (7) |
N1—Ti1—S1—C1' | 77.7 (7) | Ti1—C11—C12—C13 | 71.3 (5) |
Cl1—Ti1—S1—C1' | −48.2 (6) | C10—C11—C12—Ti1 | −66.1 (5) |
Cl2—Ti1—S1—C1' | −157.3 (6) | N1—Ti1—C12—C11 | 24.5 (5) |
C11—Ti1—S1—C1' | 112.8 (6) | Cl1—Ti1—C12—C11 | 161.4 (4) |
C12—Ti1—S1—C1' | 110.2 (8) | Cl2—Ti1—C12—C11 | −90.7 (4) |
C10—Ti1—S1—C1' | 81.9 (6) | C10—Ti1—C12—C11 | 36.8 (4) |
C14—Ti1—S1—C1' | 48.0 (6) | C14—Ti1—C12—C11 | 77.5 (4) |
C13—Ti1—S1—C1' | 35.2 (7) | C13—Ti1—C12—C11 | 113.2 (6) |
O2—S1—N1—C8 | −53.9 (6) | N1—Ti1—C12—C13 | −88.6 (4) |
O1—S1—N1—C8 | 178.1 (5) | Cl1—Ti1—C12—C13 | 48.2 (4) |
C1—S1—N1—C8 | 62.9 (8) | Cl2—Ti1—C12—C13 | 156.1 (4) |
C1'—S1—N1—C8 | 63.3 (7) | C11—Ti1—C12—C13 | −113.2 (6) |
Ti1—S1—N1—C8 | 177.8 (7) | C10—Ti1—C12—C13 | −76.4 (4) |
O2—S1—N1—Ti1 | 128.2 (3) | C14—Ti1—C12—C13 | −35.7 (4) |
O1—S1—N1—Ti1 | 0.3 (4) | C11—C12—C13—C18 | 176.7 (7) |
C1—S1—N1—Ti1 | −114.9 (6) | Ti1—C12—C13—C18 | −117.3 (7) |
C1'—S1—N1—Ti1 | −114.6 (5) | C11—C12—C13—C14 | −4.8 (7) |
Cl1—Ti1—N1—C8 | −117.3 (6) | Ti1—C12—C13—C14 | 61.2 (4) |
Cl2—Ti1—N1—C8 | 120.8 (6) | C11—C12—C13—Ti1 | −66.1 (4) |
C11—Ti1—N1—C8 | 31.9 (6) | N1—Ti1—C13—C18 | −116.9 (6) |
C12—Ti1—N1—C8 | 17.9 (7) | Cl1—Ti1—C13—C18 | −6.3 (6) |
C10—Ti1—N1—C8 | 6.9 (6) | Cl2—Ti1—C13—C18 | 100.7 (6) |
C14—Ti1—N1—C8 | −24.3 (6) | C11—Ti1—C13—C18 | 166.9 (7) |
C13—Ti1—N1—C8 | −23.1 (7) | C12—Ti1—C13—C18 | 127.5 (8) |
Cl1—Ti1—N1—S1 | 60.1 (3) | C10—Ti1—C13—C18 | −151.2 (7) |
Cl2—Ti1—N1—S1 | −61.8 (3) | C14—Ti1—C13—C18 | −114.7 (8) |
C11—Ti1—N1—S1 | −150.7 (3) | N1—Ti1—C13—C14 | −2.2 (5) |
C12—Ti1—N1—S1 | −164.7 (3) | Cl1—Ti1—C13—C14 | 108.4 (4) |
C10—Ti1—N1—S1 | −175.7 (4) | Cl2—Ti1—C13—C14 | −144.6 (3) |
C14—Ti1—N1—S1 | 153.1 (3) | C11—Ti1—C13—C14 | −78.4 (4) |
C13—Ti1—N1—S1 | 154.3 (3) | C12—Ti1—C13—C14 | −117.8 (6) |
O2—S1—C1—C6 | 28 (4) | C10—Ti1—C13—C14 | −36.5 (4) |
O1—S1—C1—C6 | 155 (4) | N1—Ti1—C13—C12 | 115.5 (4) |
N1—S1—C1—C6 | −94 (4) | Cl1—Ti1—C13—C12 | −133.8 (4) |
C1'—S1—C1—C6 | −96 (7) | Cl2—Ti1—C13—C12 | −26.9 (4) |
Ti1—S1—C1—C6 | −135 (4) | C11—Ti1—C13—C12 | 39.4 (4) |
O2—S1—C1—C2 | −154.8 (17) | C10—Ti1—C13—C12 | 81.3 (4) |
O1—S1—C1—C2 | −27 (2) | C14—Ti1—C13—C12 | 117.8 (6) |
N1—S1—C1—C2 | 83.4 (19) | C11—C10—C14—C15 | −177.8 (6) |
C1'—S1—C1—C2 | 81 (6) | C9—C10—C14—C15 | 7.5 (11) |
Ti1—S1—C1—C2 | 42 (2) | Ti1—C10—C14—C15 | 117.6 (7) |
C6—C1—C2—C3 | −5 (5) | C11—C10—C14—C13 | 0.2 (7) |
S1—C1—C2—C3 | 177.8 (14) | C9—C10—C14—C13 | −174.5 (6) |
C1—C2—C3—C4 | 5 (3) | Ti1—C10—C14—C13 | −64.3 (4) |
C2—C3—C4—C5 | −5 (4) | C11—C10—C14—Ti1 | 64.6 (4) |
C2—C3—C4—C7 | 178.0 (16) | C9—C10—C14—Ti1 | −110.1 (6) |
C3—C4—C5—C6 | 4 (7) | C18—C13—C14—C10 | −178.4 (6) |
C7—C4—C5—C6 | −178 (5) | C12—C13—C14—C10 | 2.8 (7) |
C4—C5—C6—C1 | −5 (10) | Ti1—C13—C14—C10 | 60.8 (4) |
C2—C1—C6—C5 | 5 (9) | C18—C13—C14—C15 | −0.1 (9) |
S1—C1—C6—C5 | −178 (5) | C12—C13—C14—C15 | −178.8 (6) |
O2—S1—C1'—C2' | −178.8 (3) | Ti1—C13—C14—C15 | −120.9 (6) |
O1—S1—C1'—C2' | −45.9 (6) | C18—C13—C14—Ti1 | 120.8 (6) |
N1—S1—C1'—C2' | 61.6 (5) | C12—C13—C14—Ti1 | −57.9 (4) |
C1—S1—C1'—C2' | −121 (6) | N1—Ti1—C14—C10 | 60.4 (4) |
Ti1—S1—C1'—C2' | 23.2 (6) | Cl1—Ti1—C14—C10 | 171.7 (4) |
O2—S1—C1'—C6' | 2 (5) | Cl2—Ti1—C14—C10 | −62.2 (5) |
O1—S1—C1'—C6' | 135 (5) | C11—Ti1—C14—C10 | −38.8 (4) |
N1—S1—C1'—C6' | −117 (5) | C12—Ti1—C14—C10 | −81.2 (4) |
C1—S1—C1'—C6' | 60 (7) | C13—Ti1—C14—C10 | −117.6 (6) |
Ti1—S1—C1'—C6' | −156 (5) | N1—Ti1—C14—C15 | −66.4 (6) |
C6'—C1'—C2'—C3' | −1 (5) | Cl1—Ti1—C14—C15 | 44.9 (6) |
S1—C1'—C2'—C3' | 179.9 (15) | Cl2—Ti1—C14—C15 | 170.9 (5) |
C1'—C2'—C3'—C4' | −1 (2) | C11—Ti1—C14—C15 | −165.6 (7) |
C2'—C3'—C4'—C5' | 5 (4) | C12—Ti1—C14—C15 | 152.0 (7) |
C2'—C3'—C4'—C7' | −177.8 (16) | C10—Ti1—C14—C15 | −126.8 (8) |
C3'—C4'—C5'—C6' | −7 (9) | C13—Ti1—C14—C15 | 115.5 (7) |
C7'—C4'—C5'—C6' | 176 (6) | N1—Ti1—C14—C13 | 178.1 (4) |
C4'—C5'—C6'—C1' | 5 (12) | Cl1—Ti1—C14—C13 | −70.6 (4) |
C2'—C1'—C6'—C5' | −0 (9) | Cl2—Ti1—C14—C13 | 55.4 (5) |
S1—C1'—C6'—C5' | 179 (5) | C11—Ti1—C14—C13 | 78.9 (4) |
S1—N1—C8—C9 | 160.2 (5) | C12—Ti1—C14—C13 | 36.5 (4) |
Ti1—N1—C8—C9 | −22.5 (8) | C10—Ti1—C14—C13 | 117.6 (6) |
N1—C8—C9—C10 | 27.9 (8) | C10—C14—C15—C16 | 178.1 (6) |
C8—C9—C10—C11 | −108.2 (7) | C13—C14—C15—C16 | 0.2 (9) |
C8—C9—C10—C14 | 65.5 (8) | Ti1—C14—C15—C16 | −90.6 (7) |
C8—C9—C10—Ti1 | −25.8 (7) | C14—C15—C16—C17 | −1.0 (10) |
N1—Ti1—C10—C11 | 132.8 (5) | C15—C16—C17—C18 | 1.7 (10) |
Cl1—Ti1—C10—C11 | −124.2 (4) | C16—C17—C18—C13 | −1.5 (10) |
Cl2—Ti1—C10—C11 | 27.0 (5) | C14—C13—C18—C17 | 0.7 (9) |
C12—Ti1—C10—C11 | −37.2 (4) | C12—C13—C18—C17 | 179.0 (7) |
C14—Ti1—C10—C11 | −113.7 (6) | Ti1—C13—C18—C17 | 89.0 (7) |
C13—Ti1—C10—C11 | −78.0 (4) |