Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680200781X/ob6129sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680200781X/ob6129Isup2.hkl |
CCDC reference: 189290
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-3 in WinGX (Farrugia, 1997, 1999); software used to prepare material for publication: SHELXL97.
[TiCl(C5H5)(C14H15NO2S)] | F(000) = 848 |
Mr = 409.77 | Dx = 1.585 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 8192 reflections |
a = 7.9620 (18) Å | θ = 2.9–24.4° |
b = 18.734 (2) Å | µ = 0.79 mm−1 |
c = 11.6482 (15) Å | T = 149 K |
β = 98.678 (11)° | Needle, yellow |
V = 1717.5 (5) Å3 | 0.40 × 0.10 × 0.04 mm |
Z = 4 |
Siemens CCD area-detector diffractometer | 2551 independent reflections |
Radiation source: fine-focus sealed tube | 1746 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.062 |
Detector resolution: 8.192 pixels mm-1 | θmax = 26.3°, θmin = 2.1° |
φ and ω scans | h = −9→9 |
Absorption correction: multi-scan (Blessing, 1995) | k = −23→23 |
Tmin = 0.743, Tmax = 0.969 | l = −12→10 |
6268 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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.097 | H-atom parameters constrained |
S = 0.97 | w = 1/[σ2(Fo2) + (0.039P)2] where P = (Fo2 + 2Fc2)/3 |
2551 reflections | (Δ/σ)max < 0.001 |
223 parameters | Δρmax = 0.29 e Å−3 |
0 restraints | Δρmin = −0.31 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. |
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. |
x | y | z | Uiso*/Ueq | ||
Ti1 | 0.11412 (8) | 0.20138 (3) | 0.54913 (7) | 0.0167 (2) | |
S1 | 0.23702 (13) | 0.06887 (5) | 0.73139 (11) | 0.0267 (4) | |
Cl1 | 0.22131 (13) | 0.28288 (5) | 0.69214 (11) | 0.0324 (4) | |
O1 | 0.2129 (4) | 0.12205 (15) | 0.8168 (3) | 0.0399 (9) | |
O2 | 0.1155 (3) | 0.01115 (14) | 0.7159 (3) | 0.0415 (10) | |
N1 | 0.2529 (4) | 0.10901 (15) | 0.6121 (3) | 0.0168 (9) | |
C1 | 0.4354 (5) | 0.02685 (18) | 0.7801 (4) | 0.0194 (11) | |
C2 | 0.4319 (5) | −0.03487 (19) | 0.8447 (4) | 0.0228 (12) | |
H2 | 0.3266 | −0.0557 | 0.8553 | 0.027* | |
C3 | 0.5827 (5) | −0.06577 (19) | 0.8936 (4) | 0.0246 (12) | |
H3 | 0.5798 | −0.1068 | 0.9411 | 0.030* | |
C4 | 0.7394 (5) | −0.03852 (18) | 0.8753 (4) | 0.0199 (11) | |
C5 | 0.7376 (5) | 0.02341 (19) | 0.8103 (4) | 0.0219 (11) | |
H5 | 0.8426 | 0.0436 | 0.7975 | 0.026* | |
C6 | 0.5882 (5) | 0.05680 (18) | 0.7632 (4) | 0.0217 (11) | |
H6 | 0.5907 | 0.0997 | 0.7200 | 0.026* | |
C7 | 0.9014 (5) | −0.07584 (19) | 0.9244 (4) | 0.0234 (11) | |
H7A | 0.9984 | −0.0496 | 0.9027 | 0.035* | |
H7B | 0.9005 | −0.1244 | 0.8932 | 0.035* | |
H7C | 0.9110 | −0.0778 | 1.0092 | 0.035* | |
C8 | 0.2905 (5) | 0.05928 (19) | 0.5193 (4) | 0.0250 (12) | |
H8A | 0.1838 | 0.0429 | 0.4719 | 0.030* | |
H8B | 0.3536 | 0.0171 | 0.5540 | 0.030* | |
C9 | 0.3973 (5) | 0.1009 (2) | 0.4451 (4) | 0.0285 (12) | |
H9A | 0.5135 | 0.1081 | 0.4874 | 0.034* | |
H9B | 0.4054 | 0.0747 | 0.3723 | 0.034* | |
C10 | 0.3107 (5) | 0.1711 (2) | 0.4188 (4) | 0.0225 (12) | |
C11 | 0.1469 (5) | 0.1818 (2) | 0.3542 (4) | 0.0260 (12) | |
H11 | 0.0821 | 0.1463 | 0.3007 | 0.031* | |
C12 | 0.1049 (5) | 0.2542 (2) | 0.3632 (4) | 0.0249 (12) | |
H12 | 0.0045 | 0.2787 | 0.3180 | 0.030* | |
C13 | 0.2379 (5) | 0.2875 (2) | 0.4355 (4) | 0.0258 (12) | |
H13 | 0.2476 | 0.3399 | 0.4519 | 0.031* | |
C14 | 0.3625 (5) | 0.2366 (2) | 0.4711 (4) | 0.0243 (12) | |
H14 | 0.4763 | 0.2466 | 0.5175 | 0.029* | |
C15 | −0.1163 (5) | 0.1254 (2) | 0.5748 (4) | 0.0204 (11) | |
H15 | −0.1097 | 0.0725 | 0.5850 | 0.024* | |
C16 | −0.1588 (4) | 0.1610 (2) | 0.4695 (4) | 0.0238 (12) | |
H16 | −0.1900 | 0.1379 | 0.3918 | 0.029* | |
C17 | −0.1758 (5) | 0.2345 (2) | 0.4938 (4) | 0.0241 (12) | |
H17 | −0.2192 | 0.2723 | 0.4363 | 0.029* | |
C18 | −0.1418 (5) | 0.2428 (2) | 0.6134 (4) | 0.0248 (13) | |
H18 | −0.1535 | 0.2884 | 0.6562 | 0.030* | |
C19 | −0.1014 (5) | 0.1759 (2) | 0.6652 (4) | 0.0237 (12) | |
H19 | −0.0831 | 0.1653 | 0.7503 | 0.028* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.0152 (3) | 0.0183 (3) | 0.0158 (6) | −0.0004 (3) | −0.0008 (4) | 0.0002 (3) |
S1 | 0.0233 (6) | 0.0282 (6) | 0.0301 (10) | 0.0083 (4) | 0.0089 (6) | 0.0129 (5) |
Cl1 | 0.0375 (6) | 0.0278 (5) | 0.0266 (9) | 0.0052 (4) | −0.0123 (6) | −0.0082 (5) |
O1 | 0.059 (2) | 0.0439 (18) | 0.021 (3) | 0.0340 (16) | 0.0196 (18) | 0.0102 (16) |
O2 | 0.0207 (15) | 0.0433 (17) | 0.061 (3) | 0.0032 (13) | 0.0075 (17) | 0.0289 (17) |
N1 | 0.0199 (16) | 0.0218 (16) | 0.011 (3) | 0.0051 (13) | 0.0093 (17) | 0.0016 (15) |
C1 | 0.020 (2) | 0.0194 (19) | 0.019 (3) | 0.0042 (15) | 0.004 (2) | −0.0018 (18) |
C2 | 0.022 (2) | 0.021 (2) | 0.026 (3) | 0.0020 (15) | 0.005 (2) | 0.0042 (19) |
C3 | 0.030 (2) | 0.0173 (19) | 0.027 (3) | 0.0019 (16) | 0.005 (2) | 0.0057 (19) |
C4 | 0.026 (2) | 0.0168 (18) | 0.016 (3) | 0.0013 (15) | 0.001 (2) | −0.0053 (18) |
C5 | 0.021 (2) | 0.028 (2) | 0.019 (3) | −0.0047 (16) | 0.010 (2) | 0.001 (2) |
C6 | 0.029 (2) | 0.0177 (18) | 0.019 (3) | −0.0001 (15) | 0.006 (2) | 0.0026 (18) |
C7 | 0.024 (2) | 0.030 (2) | 0.016 (3) | 0.0018 (17) | 0.001 (2) | 0.0036 (19) |
C8 | 0.027 (2) | 0.022 (2) | 0.025 (4) | 0.0033 (16) | 0.002 (2) | −0.005 (2) |
C9 | 0.026 (2) | 0.043 (2) | 0.018 (4) | 0.0067 (19) | 0.007 (2) | −0.006 (2) |
C10 | 0.019 (2) | 0.037 (2) | 0.014 (3) | 0.0030 (17) | 0.011 (2) | 0.001 (2) |
C11 | 0.022 (2) | 0.043 (2) | 0.014 (4) | −0.0023 (17) | 0.008 (2) | 0.001 (2) |
C12 | 0.020 (2) | 0.041 (2) | 0.015 (4) | 0.0003 (17) | 0.008 (2) | 0.012 (2) |
C13 | 0.025 (2) | 0.027 (2) | 0.027 (4) | −0.0029 (16) | 0.009 (2) | 0.012 (2) |
C14 | 0.0125 (19) | 0.036 (2) | 0.026 (4) | −0.0065 (16) | 0.007 (2) | 0.007 (2) |
C15 | 0.017 (2) | 0.027 (2) | 0.017 (3) | −0.0023 (16) | 0.006 (2) | 0.005 (2) |
C16 | 0.013 (2) | 0.039 (2) | 0.019 (3) | −0.0059 (16) | −0.001 (2) | 0.003 (2) |
C17 | 0.014 (2) | 0.033 (2) | 0.027 (4) | 0.0053 (16) | 0.006 (2) | 0.011 (2) |
C18 | 0.022 (2) | 0.031 (2) | 0.026 (4) | 0.0081 (16) | 0.017 (3) | 0.000 (2) |
C19 | 0.019 (2) | 0.037 (2) | 0.019 (4) | 0.0010 (17) | 0.012 (2) | 0.005 (2) |
Ti1—N1 | 2.123 (3) | C7—H7A | 0.9800 |
Ti1—Cl1 | 2.3250 (13) | C7—H7B | 0.9800 |
Ti1—C11 | 2.353 (5) | C7—H7C | 0.9800 |
Ti1—C16 | 2.355 (4) | C8—C9 | 1.517 (6) |
Ti1—C12 | 2.371 (4) | C8—H8A | 0.9900 |
Ti1—C15 | 2.376 (4) | C8—H8B | 0.9900 |
Ti1—C17 | 2.383 (4) | C9—C10 | 1.496 (5) |
Ti1—C19 | 2.387 (4) | C9—H9A | 0.9900 |
Ti1—C14 | 2.390 (4) | C9—H9B | 0.9900 |
Ti1—C13 | 2.391 (4) | C10—C14 | 1.404 (5) |
Ti1—C18 | 2.403 (4) | C10—C11 | 1.418 (5) |
Ti1—C10 | 2.406 (4) | C11—C12 | 1.403 (5) |
S1—O1 | 1.441 (3) | C11—H11 | 1.0000 |
S1—O2 | 1.444 (3) | C12—C13 | 1.397 (5) |
S1—N1 | 1.602 (4) | C12—H12 | 1.0000 |
S1—C1 | 1.779 (4) | C13—C14 | 1.393 (5) |
N1—C8 | 1.491 (5) | C13—H13 | 1.0000 |
C1—C6 | 1.381 (5) | C14—H14 | 1.0000 |
C1—C2 | 1.382 (5) | C15—C16 | 1.393 (6) |
C2—C3 | 1.376 (5) | C15—C19 | 1.407 (6) |
C2—H2 | 0.9500 | C15—H15 | 1.0000 |
C3—C4 | 1.394 (5) | C16—C17 | 1.415 (5) |
C3—H3 | 0.9500 | C16—H16 | 1.0000 |
C4—C5 | 1.384 (5) | C17—C18 | 1.388 (6) |
C4—C7 | 1.502 (5) | C17—H17 | 1.0000 |
C5—C6 | 1.382 (5) | C18—C19 | 1.407 (5) |
C5—H5 | 0.9500 | C18—H18 | 1.0000 |
C6—H6 | 0.9500 | C19—H19 | 1.0000 |
N1—Ti1—Cl1 | 99.91 (9) | C3—C4—C7 | 120.6 (3) |
N1—Ti1—C11 | 94.53 (14) | C6—C5—C4 | 122.2 (4) |
Cl1—Ti1—C11 | 135.35 (11) | C6—C5—H5 | 118.9 |
N1—Ti1—C16 | 106.01 (13) | C4—C5—H5 | 118.9 |
Cl1—Ti1—C16 | 135.25 (12) | C1—C6—C5 | 119.0 (4) |
C11—Ti1—C16 | 78.45 (15) | C1—C6—H6 | 120.5 |
N1—Ti1—C12 | 126.73 (14) | C5—C6—H6 | 120.5 |
Cl1—Ti1—C12 | 109.75 (10) | C4—C7—H7A | 109.5 |
C11—Ti1—C12 | 34.55 (13) | C4—C7—H7B | 109.5 |
C16—Ti1—C12 | 82.78 (14) | H7A—C7—H7B | 109.5 |
N1—Ti1—C15 | 80.80 (13) | C4—C7—H7C | 109.5 |
Cl1—Ti1—C15 | 120.66 (12) | H7A—C7—H7C | 109.5 |
C11—Ti1—C15 | 103.21 (15) | H7B—C7—H7C | 109.5 |
C16—Ti1—C15 | 34.24 (13) | N1—C8—C9 | 106.5 (3) |
C12—Ti1—C15 | 116.51 (14) | N1—C8—H8A | 110.4 |
N1—Ti1—C17 | 137.56 (13) | C9—C8—H8A | 110.4 |
Cl1—Ti1—C17 | 105.00 (11) | N1—C8—H8B | 110.4 |
C11—Ti1—C17 | 91.32 (16) | C9—C8—H8B | 110.4 |
C16—Ti1—C17 | 34.75 (13) | H8A—C8—H8B | 108.6 |
C12—Ti1—C17 | 75.46 (15) | C10—C9—C8 | 106.7 (3) |
C15—Ti1—C17 | 56.98 (13) | C10—C9—H9A | 110.4 |
N1—Ti1—C19 | 91.30 (13) | C8—C9—H9A | 110.4 |
Cl1—Ti1—C19 | 86.73 (11) | C10—C9—H9B | 110.4 |
C11—Ti1—C19 | 135.17 (15) | C8—C9—H9B | 110.4 |
C16—Ti1—C19 | 57.30 (16) | H9A—C9—H9B | 108.6 |
C12—Ti1—C19 | 132.41 (14) | C14—C10—C11 | 107.0 (3) |
C15—Ti1—C19 | 34.36 (14) | C14—C10—C9 | 125.7 (4) |
C17—Ti1—C19 | 57.02 (15) | C11—C10—C9 | 126.3 (4) |
N1—Ti1—C14 | 86.51 (13) | C14—C10—Ti1 | 72.4 (2) |
Cl1—Ti1—C14 | 81.70 (11) | C11—C10—Ti1 | 70.6 (2) |
C11—Ti1—C14 | 57.16 (14) | C9—C10—Ti1 | 113.7 (3) |
C16—Ti1—C14 | 134.90 (16) | C12—C11—C10 | 107.9 (4) |
C12—Ti1—C14 | 56.72 (14) | C12—C11—Ti1 | 73.4 (3) |
C15—Ti1—C14 | 155.79 (15) | C10—C11—Ti1 | 74.7 (3) |
C17—Ti1—C14 | 130.41 (15) | C12—C11—H11 | 125.7 |
C19—Ti1—C14 | 167.66 (15) | C10—C11—H11 | 125.7 |
N1—Ti1—C13 | 120.30 (13) | Ti1—C11—H11 | 125.7 |
Cl1—Ti1—C13 | 79.40 (12) | C13—C12—C11 | 108.0 (3) |
C11—Ti1—C13 | 57.04 (14) | C13—C12—Ti1 | 73.7 (3) |
C16—Ti1—C13 | 115.54 (14) | C11—C12—Ti1 | 72.0 (3) |
C12—Ti1—C13 | 34.11 (13) | C13—C12—H12 | 125.8 |
C15—Ti1—C13 | 149.78 (14) | C11—C12—H12 | 125.8 |
C17—Ti1—C13 | 97.91 (14) | Ti1—C12—H12 | 125.8 |
C19—Ti1—C13 | 147.08 (13) | C14—C13—C12 | 108.3 (4) |
C14—Ti1—C13 | 33.88 (12) | C14—C13—Ti1 | 73.0 (2) |
N1—Ti1—C18 | 125.26 (14) | C12—C13—Ti1 | 72.2 (2) |
Cl1—Ti1—C18 | 78.55 (11) | C14—C13—H13 | 125.7 |
C11—Ti1—C18 | 124.99 (15) | C12—C13—H13 | 125.7 |
C16—Ti1—C18 | 56.70 (15) | Ti1—C13—H13 | 125.7 |
C12—Ti1—C18 | 103.81 (15) | C13—C14—C10 | 108.6 (4) |
C15—Ti1—C18 | 56.43 (14) | C13—C14—Ti1 | 73.1 (2) |
C17—Ti1—C18 | 33.70 (14) | C10—C14—Ti1 | 73.6 (2) |
C19—Ti1—C18 | 34.16 (13) | C13—C14—H14 | 125.5 |
C14—Ti1—C18 | 144.89 (13) | C10—C14—H14 | 125.5 |
C13—Ti1—C18 | 113.19 (14) | Ti1—C14—H14 | 125.5 |
N1—Ti1—C10 | 70.84 (14) | C16—C15—C19 | 108.6 (4) |
Cl1—Ti1—C10 | 113.79 (10) | C16—C15—Ti1 | 72.1 (2) |
C11—Ti1—C10 | 34.65 (13) | C19—C15—Ti1 | 73.2 (2) |
C16—Ti1—C10 | 108.97 (15) | C16—C15—H15 | 125.5 |
C12—Ti1—C10 | 57.03 (14) | C19—C15—H15 | 125.5 |
C15—Ti1—C10 | 121.76 (14) | Ti1—C15—H15 | 125.5 |
C17—Ti1—C10 | 125.88 (16) | C15—C16—C17 | 107.9 (4) |
C19—Ti1—C10 | 154.36 (13) | C15—C16—Ti1 | 73.7 (2) |
C14—Ti1—C10 | 34.04 (13) | C17—C16—Ti1 | 73.7 (2) |
C13—Ti1—C10 | 56.53 (13) | C15—C16—H16 | 125.7 |
C18—Ti1—C10 | 159.26 (16) | C17—C16—H16 | 125.7 |
O1—S1—O2 | 116.6 (2) | Ti1—C16—H16 | 125.7 |
O1—S1—N1 | 108.08 (17) | C18—C17—C16 | 107.5 (4) |
O2—S1—N1 | 112.48 (19) | C18—C17—Ti1 | 73.9 (2) |
O1—S1—C1 | 106.87 (19) | C16—C17—Ti1 | 71.5 (2) |
O2—S1—C1 | 104.75 (17) | C18—C17—H17 | 126.0 |
N1—S1—C1 | 107.56 (18) | C16—C17—H17 | 126.0 |
C8—N1—S1 | 112.7 (2) | Ti1—C17—H17 | 126.0 |
C8—N1—Ti1 | 114.2 (3) | C17—C18—C19 | 109.1 (4) |
S1—N1—Ti1 | 125.25 (19) | C17—C18—Ti1 | 72.4 (2) |
C6—C1—C2 | 120.5 (3) | C19—C18—Ti1 | 72.3 (2) |
C6—C1—S1 | 122.3 (3) | C17—C18—H18 | 125.3 |
C2—C1—S1 | 117.0 (3) | C19—C18—H18 | 125.3 |
C3—C2—C1 | 119.3 (4) | Ti1—C18—H18 | 125.3 |
C3—C2—H2 | 120.4 | C15—C19—C18 | 106.8 (4) |
C1—C2—H2 | 120.4 | C15—C19—Ti1 | 72.4 (2) |
C2—C3—C4 | 121.9 (4) | C18—C19—Ti1 | 73.6 (2) |
C2—C3—H3 | 119.1 | C15—C19—H19 | 126.3 |
C4—C3—H3 | 119.1 | C18—C19—H19 | 126.3 |
C5—C4—C3 | 117.1 (3) | Ti1—C19—H19 | 126.3 |
C5—C4—C7 | 122.4 (3) | ||
O1—S1—N1—C8 | 176.0 (3) | C19—Ti1—C13—C12 | −86.1 (4) |
O2—S1—N1—C8 | −53.9 (3) | C14—Ti1—C13—C12 | 116.3 (4) |
C1—S1—N1—C8 | 60.9 (3) | C18—Ti1—C13—C12 | −80.2 (3) |
O1—S1—N1—Ti1 | −36.9 (3) | C10—Ti1—C13—C12 | 79.2 (3) |
O2—S1—N1—Ti1 | 93.2 (2) | C12—C13—C14—C10 | 1.6 (5) |
C1—S1—N1—Ti1 | −151.96 (19) | Ti1—C13—C14—C10 | 65.6 (3) |
Cl1—Ti1—N1—C8 | −148.6 (2) | C12—C13—C14—Ti1 | −64.0 (3) |
C11—Ti1—N1—C8 | −11.0 (3) | C11—C10—C14—C13 | −2.7 (5) |
C16—Ti1—N1—C8 | 68.3 (3) | C9—C10—C14—C13 | −172.1 (4) |
C12—Ti1—N1—C8 | −24.7 (3) | Ti1—C10—C14—C13 | −65.2 (3) |
C15—Ti1—N1—C8 | 91.7 (3) | C11—C10—C14—Ti1 | 62.5 (3) |
C17—Ti1—N1—C8 | 85.9 (3) | C9—C10—C14—Ti1 | −106.9 (4) |
C19—Ti1—N1—C8 | 124.5 (3) | N1—Ti1—C14—C13 | 176.1 (3) |
C14—Ti1—N1—C8 | −67.7 (3) | Cl1—Ti1—C14—C13 | −83.3 (3) |
C13—Ti1—N1—C8 | −65.2 (3) | C11—Ti1—C14—C13 | 78.5 (3) |
C18—Ti1—N1—C8 | 128.5 (3) | C16—Ti1—C14—C13 | 66.9 (3) |
C10—Ti1—N1—C8 | −36.7 (2) | C12—Ti1—C14—C13 | 37.0 (3) |
Cl1—Ti1—N1—S1 | 64.7 (2) | C15—Ti1—C14—C13 | 117.9 (4) |
C11—Ti1—N1—S1 | −157.7 (2) | C17—Ti1—C14—C13 | 19.3 (3) |
C16—Ti1—N1—S1 | −78.5 (2) | C19—Ti1—C14—C13 | −103.8 (6) |
C12—Ti1—N1—S1 | −171.39 (18) | C18—Ti1—C14—C13 | −27.1 (4) |
C15—Ti1—N1—S1 | −55.1 (2) | C10—Ti1—C14—C13 | 115.9 (4) |
C17—Ti1—N1—S1 | −60.8 (3) | N1—Ti1—C14—C10 | 60.2 (2) |
C19—Ti1—N1—S1 | −22.2 (2) | Cl1—Ti1—C14—C10 | 160.7 (2) |
C14—Ti1—N1—S1 | 145.6 (2) | C11—Ti1—C14—C10 | −37.5 (2) |
C13—Ti1—N1—S1 | 148.1 (2) | C16—Ti1—C14—C10 | −49.0 (3) |
C18—Ti1—N1—S1 | −18.2 (3) | C12—Ti1—C14—C10 | −79.0 (3) |
C10—Ti1—N1—S1 | 176.6 (2) | C15—Ti1—C14—C10 | 1.9 (5) |
O1—S1—C1—C6 | −81.1 (4) | C17—Ti1—C14—C10 | −96.6 (3) |
O2—S1—C1—C6 | 154.7 (4) | C19—Ti1—C14—C10 | 140.3 (6) |
N1—S1—C1—C6 | 34.8 (4) | C13—Ti1—C14—C10 | −115.9 (4) |
O1—S1—C1—C2 | 93.7 (3) | C18—Ti1—C14—C10 | −143.1 (3) |
O2—S1—C1—C2 | −30.6 (4) | N1—Ti1—C15—C16 | −137.3 (3) |
N1—S1—C1—C2 | −150.5 (3) | Cl1—Ti1—C15—C16 | 126.6 (2) |
C6—C1—C2—C3 | 0.8 (6) | C11—Ti1—C15—C16 | −44.7 (3) |
S1—C1—C2—C3 | −174.0 (3) | C12—Ti1—C15—C16 | −10.7 (3) |
C1—C2—C3—C4 | −3.1 (7) | C17—Ti1—C15—C16 | 38.1 (2) |
C2—C3—C4—C5 | 3.1 (6) | C19—Ti1—C15—C16 | 116.6 (3) |
C2—C3—C4—C7 | −176.6 (4) | C14—Ti1—C15—C16 | −78.0 (4) |
C3—C4—C5—C6 | −1.0 (6) | C13—Ti1—C15—C16 | 0.2 (4) |
C7—C4—C5—C6 | 178.6 (4) | C18—Ti1—C15—C16 | 78.7 (3) |
C2—C1—C6—C5 | 1.1 (6) | C10—Ti1—C15—C16 | −76.7 (3) |
S1—C1—C6—C5 | 175.7 (3) | N1—Ti1—C15—C19 | 106.1 (2) |
C4—C5—C6—C1 | −1.0 (6) | Cl1—Ti1—C15—C19 | 10.0 (3) |
S1—N1—C8—C9 | −148.1 (3) | C11—Ti1—C15—C19 | −161.4 (2) |
Ti1—N1—C8—C9 | 61.0 (3) | C16—Ti1—C15—C19 | −116.6 (3) |
N1—C8—C9—C10 | −47.5 (4) | C12—Ti1—C15—C19 | −127.3 (2) |
C8—C9—C10—C14 | 103.9 (5) | C17—Ti1—C15—C19 | −78.5 (3) |
C8—C9—C10—C11 | −63.5 (6) | C14—Ti1—C15—C19 | 165.4 (3) |
C8—C9—C10—Ti1 | 19.2 (4) | C13—Ti1—C15—C19 | −116.4 (3) |
N1—Ti1—C10—C14 | −113.5 (3) | C18—Ti1—C15—C19 | −37.9 (2) |
Cl1—Ti1—C10—C14 | −20.9 (3) | C10—Ti1—C15—C19 | 166.7 (2) |
C11—Ti1—C10—C14 | 116.0 (3) | C19—C15—C16—C17 | −1.7 (4) |
C16—Ti1—C10—C14 | 145.6 (2) | Ti1—C15—C16—C17 | −66.3 (3) |
C12—Ti1—C10—C14 | 78.0 (3) | C19—C15—C16—Ti1 | 64.6 (3) |
C15—Ti1—C10—C14 | −179.1 (2) | N1—Ti1—C16—C15 | 44.2 (3) |
C17—Ti1—C10—C14 | 111.0 (3) | Cl1—Ti1—C16—C15 | −78.8 (3) |
C19—Ti1—C10—C14 | −161.6 (3) | C11—Ti1—C16—C15 | 135.6 (3) |
C13—Ti1—C10—C14 | 36.9 (2) | C12—Ti1—C16—C15 | 170.4 (3) |
C18—Ti1—C10—C14 | 102.6 (4) | C17—Ti1—C16—C15 | −114.8 (4) |
N1—Ti1—C10—C11 | 130.5 (2) | C19—Ti1—C16—C15 | −36.8 (2) |
Cl1—Ti1—C10—C11 | −136.9 (2) | C14—Ti1—C16—C15 | 145.5 (2) |
C16—Ti1—C10—C11 | 29.6 (3) | C13—Ti1—C16—C15 | −179.9 (2) |
C12—Ti1—C10—C11 | −38.0 (2) | C18—Ti1—C16—C15 | −77.8 (3) |
C15—Ti1—C10—C11 | 65.0 (3) | C10—Ti1—C16—C15 | 119.0 (3) |
C17—Ti1—C10—C11 | −5.0 (3) | N1—Ti1—C16—C17 | 158.9 (3) |
C19—Ti1—C10—C11 | 82.4 (4) | Cl1—Ti1—C16—C17 | 36.0 (3) |
C14—Ti1—C10—C11 | −116.0 (3) | C11—Ti1—C16—C17 | −109.6 (3) |
C13—Ti1—C10—C11 | −79.0 (2) | C12—Ti1—C16—C17 | −74.9 (3) |
C18—Ti1—C10—C11 | −13.4 (5) | C15—Ti1—C16—C17 | 114.8 (4) |
N1—Ti1—C10—C9 | 8.4 (3) | C19—Ti1—C16—C17 | 77.9 (3) |
Cl1—Ti1—C10—C9 | 101.1 (3) | C14—Ti1—C16—C17 | −99.7 (3) |
C11—Ti1—C10—C9 | −122.1 (4) | C13—Ti1—C16—C17 | −65.1 (3) |
C16—Ti1—C10—C9 | −92.5 (3) | C18—Ti1—C16—C17 | 36.9 (2) |
C12—Ti1—C10—C9 | −160.1 (3) | C10—Ti1—C16—C17 | −126.3 (3) |
C15—Ti1—C10—C9 | −57.1 (3) | C15—C16—C17—C18 | 0.6 (4) |
C17—Ti1—C10—C9 | −127.0 (3) | Ti1—C16—C17—C18 | −65.7 (3) |
C19—Ti1—C10—C9 | −39.6 (5) | C15—C16—C17—Ti1 | 66.3 (3) |
C14—Ti1—C10—C9 | 122.0 (4) | N1—Ti1—C17—C18 | 84.4 (3) |
C13—Ti1—C10—C9 | 158.9 (4) | Cl1—Ti1—C17—C18 | −39.5 (2) |
C18—Ti1—C10—C9 | −135.5 (4) | C11—Ti1—C17—C18 | −177.4 (2) |
C14—C10—C11—C12 | 2.8 (5) | C16—Ti1—C17—C18 | 115.2 (4) |
C9—C10—C11—C12 | 172.2 (4) | C12—Ti1—C17—C18 | −146.4 (3) |
Ti1—C10—C11—C12 | 66.5 (3) | C15—Ti1—C17—C18 | 77.6 (3) |
C14—C10—C11—Ti1 | −63.7 (3) | C19—Ti1—C17—C18 | 36.4 (2) |
C9—C10—C11—Ti1 | 105.7 (5) | C14—Ti1—C17—C18 | −131.3 (3) |
N1—Ti1—C11—C12 | −160.5 (2) | C13—Ti1—C17—C18 | −120.5 (2) |
Cl1—Ti1—C11—C12 | −51.5 (3) | C10—Ti1—C17—C18 | −174.6 (2) |
C16—Ti1—C11—C12 | 94.0 (2) | N1—Ti1—C17—C16 | −30.8 (4) |
C15—Ti1—C11—C12 | 117.9 (2) | Cl1—Ti1—C17—C16 | −154.6 (2) |
C17—Ti1—C11—C12 | 61.6 (2) | C11—Ti1—C17—C16 | 67.4 (3) |
C19—Ti1—C11—C12 | 103.0 (3) | C12—Ti1—C17—C16 | 98.4 (3) |
C14—Ti1—C11—C12 | −77.6 (2) | C15—Ti1—C17—C16 | −37.5 (3) |
C13—Ti1—C11—C12 | −37.0 (2) | C19—Ti1—C17—C16 | −78.8 (3) |
C18—Ti1—C11—C12 | 59.8 (3) | C14—Ti1—C17—C16 | 113.5 (3) |
C10—Ti1—C11—C12 | −114.4 (3) | C13—Ti1—C17—C16 | 124.3 (3) |
N1—Ti1—C11—C10 | −46.1 (2) | C18—Ti1—C17—C16 | −115.2 (4) |
Cl1—Ti1—C11—C10 | 62.9 (3) | C10—Ti1—C17—C16 | 70.2 (3) |
C16—Ti1—C11—C10 | −151.5 (2) | C16—C17—C18—C19 | 0.8 (4) |
C12—Ti1—C11—C10 | 114.4 (3) | Ti1—C17—C18—C19 | −63.4 (3) |
C15—Ti1—C11—C10 | −127.7 (2) | C16—C17—C18—Ti1 | 64.1 (3) |
C17—Ti1—C11—C10 | 176.0 (2) | N1—Ti1—C18—C17 | −124.7 (2) |
C19—Ti1—C11—C10 | −142.5 (2) | Cl1—Ti1—C18—C17 | 141.2 (2) |
C14—Ti1—C11—C10 | 36.8 (2) | C11—Ti1—C18—C17 | 3.1 (3) |
C13—Ti1—C11—C10 | 77.4 (2) | C16—Ti1—C18—C17 | −38.1 (2) |
C18—Ti1—C11—C10 | 174.3 (2) | C12—Ti1—C18—C17 | 33.4 (3) |
C10—C11—C12—C13 | −1.9 (5) | C15—Ti1—C18—C17 | −79.4 (3) |
Ti1—C11—C12—C13 | 65.4 (3) | C19—Ti1—C18—C17 | −117.6 (4) |
C10—C11—C12—Ti1 | −67.4 (3) | C14—Ti1—C18—C17 | 84.2 (3) |
N1—Ti1—C12—C13 | −91.2 (3) | C13—Ti1—C18—C17 | 68.1 (3) |
Cl1—Ti1—C12—C13 | 28.5 (3) | C10—Ti1—C18—C17 | 12.4 (5) |
C11—Ti1—C12—C13 | −115.7 (3) | N1—Ti1—C18—C19 | −7.1 (3) |
C16—Ti1—C12—C13 | 164.2 (3) | Cl1—Ti1—C18—C19 | −101.2 (3) |
C15—Ti1—C12—C13 | 170.2 (2) | C11—Ti1—C18—C19 | 120.7 (3) |
C17—Ti1—C12—C13 | 129.5 (3) | C16—Ti1—C18—C19 | 79.4 (3) |
C19—Ti1—C12—C13 | 132.8 (2) | C12—Ti1—C18—C19 | 151.0 (3) |
C14—Ti1—C12—C13 | −36.7 (2) | C15—Ti1—C18—C19 | 38.1 (3) |
C18—Ti1—C12—C13 | 111.1 (3) | C17—Ti1—C18—C19 | 117.6 (4) |
C10—Ti1—C12—C13 | −77.6 (3) | C14—Ti1—C18—C19 | −158.3 (3) |
N1—Ti1—C12—C11 | 24.5 (3) | C13—Ti1—C18—C19 | −174.3 (3) |
Cl1—Ti1—C12—C11 | 144.2 (2) | C10—Ti1—C18—C19 | 129.9 (4) |
C16—Ti1—C12—C11 | −80.1 (2) | C16—C15—C19—C18 | 2.2 (4) |
C15—Ti1—C12—C11 | −74.1 (3) | Ti1—C15—C19—C18 | 66.0 (3) |
C17—Ti1—C12—C11 | −114.8 (3) | C16—C15—C19—Ti1 | −63.8 (3) |
C19—Ti1—C12—C11 | −111.5 (3) | C17—C18—C19—C15 | −1.8 (4) |
C14—Ti1—C12—C11 | 79.0 (2) | Ti1—C18—C19—C15 | −65.2 (3) |
C13—Ti1—C12—C11 | 115.7 (3) | C17—C18—C19—Ti1 | 63.4 (3) |
C18—Ti1—C12—C11 | −133.2 (2) | N1—Ti1—C19—C15 | −71.5 (2) |
C10—Ti1—C12—C11 | 38.1 (2) | Cl1—Ti1—C19—C15 | −171.4 (2) |
C11—C12—C13—C14 | 0.2 (5) | C11—Ti1—C19—C15 | 26.2 (3) |
Ti1—C12—C13—C14 | 64.6 (3) | C16—Ti1—C19—C15 | 36.7 (2) |
C11—C12—C13—Ti1 | −64.3 (3) | C12—Ti1—C19—C15 | 74.6 (3) |
N1—Ti1—C13—C14 | −4.5 (3) | C17—Ti1—C19—C15 | 78.4 (3) |
Cl1—Ti1—C13—C14 | 90.9 (3) | C14—Ti1—C19—C15 | −151.1 (6) |
C11—Ti1—C13—C14 | −78.8 (3) | C13—Ti1—C19—C15 | 123.9 (3) |
C16—Ti1—C13—C14 | −133.8 (3) | C18—Ti1—C19—C15 | 114.3 (4) |
C12—Ti1—C13—C14 | −116.3 (4) | C10—Ti1—C19—C15 | −26.9 (5) |
C15—Ti1—C13—C14 | −133.9 (3) | N1—Ti1—C19—C18 | 174.2 (3) |
C17—Ti1—C13—C14 | −165.2 (3) | Cl1—Ti1—C19—C18 | 74.3 (3) |
C19—Ti1—C13—C14 | 157.6 (3) | C11—Ti1—C19—C18 | −88.0 (3) |
C18—Ti1—C13—C14 | 163.4 (3) | C16—Ti1—C19—C18 | −77.5 (3) |
C10—Ti1—C13—C14 | −37.1 (2) | C12—Ti1—C19—C18 | −39.6 (3) |
N1—Ti1—C13—C12 | 111.9 (2) | C15—Ti1—C19—C18 | −114.3 (4) |
Cl1—Ti1—C13—C12 | −152.8 (2) | C17—Ti1—C19—C18 | −35.9 (2) |
C11—Ti1—C13—C12 | 37.5 (2) | C14—Ti1—C19—C18 | 94.6 (7) |
C16—Ti1—C13—C12 | −17.4 (3) | C13—Ti1—C19—C18 | 9.7 (4) |
C15—Ti1—C13—C12 | −17.6 (4) | C10—Ti1—C19—C18 | −141.1 (3) |
C17—Ti1—C13—C12 | −48.9 (3) |