Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100020515/ta1308sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270100020515/ta1308Isup2.hkl |
CCDC reference: 163884
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).
[Ti(CF3O3S)2(C4H8O)(C14H15NO2S)] | F(000) = 1384 |
Mr = 679.47 | Dx = 1.666 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 20.674 (7) Å | Cell parameters from 8118 reflections |
b = 7.653 (2) Å | θ = 2.5–26.2° |
c = 19.211 (6) Å | µ = 0.64 mm−1 |
β = 116.939 (4)° | T = 168 K |
V = 2709.6 (15) Å3 | Block, yellow |
Z = 4 | 0.60 × 0.46 × 0.40 mm |
Siemens SMART CCD area-detector diffractometer | 5499 independent reflections |
Radiation source: fine-focus sealed tube | 3496 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.089 |
Detector resolution: 8.192 pixels mm-1 | θmax = 26.4°, θmin = 2.1° |
φ and ω scans | h = −25→25 |
Absorption correction: multi-scan (Blessing, 1995) | k = −6→9 |
Tmin = 0.465, Tmax = 0.775 | l = −23→23 |
33169 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) = 0.120 | H-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 parameters | Δρmax = 0.56 e Å−3 |
0 restraints | Δρmin = −0.61 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Ti1 | 0.19750 (3) | 0.91652 (7) | 0.26340 (3) | 0.02001 (16) | |
S1 | 0.27002 (4) | 1.12940 (11) | 0.20217 (5) | 0.0224 (2) | |
S2 | 0.04384 (4) | 1.17257 (11) | 0.16909 (5) | 0.0241 (2) | |
S3 | 0.32987 (5) | 0.81034 (14) | 0.44120 (5) | 0.0389 (3) | |
O1 | 0.23536 (12) | 1.2434 (3) | 0.13644 (13) | 0.0301 (5) | |
O2 | 0.26288 (11) | 1.1652 (3) | 0.27405 (12) | 0.0254 (5) | |
O3 | 0.11895 (11) | 1.1037 (3) | 0.20165 (13) | 0.0267 (5) | |
O4 | 0.03892 (13) | 1.3234 (3) | 0.21030 (14) | 0.0366 (6) | |
O5 | −0.01109 (12) | 1.0415 (3) | 0.14941 (14) | 0.0361 (6) | |
O6 | 0.29812 (12) | 0.8581 (3) | 0.35731 (13) | 0.0292 (5) | |
O7 | 0.36277 (18) | 0.9541 (4) | 0.49175 (16) | 0.0708 (10) | |
O8 | 0.28477 (17) | 0.6958 (5) | 0.45916 (18) | 0.0731 (10) | |
O9 | 0.18276 (12) | 1.0355 (3) | 0.35697 (12) | 0.0265 (5) | |
F1 | 0.04941 (12) | 1.1340 (3) | 0.03568 (12) | 0.0435 (6) | |
F2 | 0.07159 (12) | 1.3933 (3) | 0.08131 (12) | 0.0414 (5) | |
F3 | −0.03809 (11) | 1.2956 (3) | 0.03017 (12) | 0.0526 (6) | |
F4 | 0.45266 (16) | 0.7602 (5) | 0.43495 (19) | 0.0974 (11) | |
F5 | 0.38306 (18) | 0.5406 (4) | 0.40171 (19) | 0.1015 (12) | |
F6 | 0.44204 (15) | 0.6124 (4) | 0.52315 (15) | 0.0757 (9) | |
N1 | 0.23695 (14) | 0.9366 (3) | 0.18636 (14) | 0.0223 (6) | |
C1 | 0.36338 (17) | 1.1208 (4) | 0.22727 (19) | 0.0247 (7) | |
C2 | 0.38450 (19) | 1.1408 (5) | 0.1678 (2) | 0.0354 (9) | |
H2 | 0.3494 | 1.1587 | 0.1152 | 0.042* | |
C3 | 0.4575 (2) | 1.1340 (5) | 0.1875 (2) | 0.0408 (9) | |
H3 | 0.4722 | 1.1455 | 0.1475 | 0.049* | |
C4 | 0.50998 (19) | 1.1109 (5) | 0.2640 (2) | 0.0369 (9) | |
C5 | 0.4875 (2) | 1.0887 (5) | 0.3219 (2) | 0.0393 (9) | |
H5 | 0.5227 | 1.0695 | 0.3744 | 0.047* | |
C6 | 0.41441 (18) | 1.0944 (5) | 0.3039 (2) | 0.0347 (9) | |
H6 | 0.3997 | 1.0804 | 0.3438 | 0.042* | |
C7 | 0.5899 (2) | 1.1106 (6) | 0.2851 (3) | 0.0541 (12) | |
H7A | 0.5990 | 1.0269 | 0.2519 | 0.081* | |
H7B | 0.6181 | 1.0771 | 0.3400 | 0.081* | |
H7C | 0.6045 | 1.2278 | 0.2771 | 0.081* | |
C8 | 0.22006 (18) | 0.8411 (4) | 0.11286 (19) | 0.0277 (8) | |
H8A | 0.2612 | 0.8471 | 0.0999 | 0.033* | |
H8B | 0.1762 | 0.8897 | 0.0688 | 0.033* | |
C9 | 0.20710 (19) | 0.6542 (4) | 0.1306 (2) | 0.0320 (8) | |
H9A | 0.1755 | 0.5924 | 0.0816 | 0.038* | |
H9B | 0.2538 | 0.5906 | 0.1565 | 0.038* | |
C10 | 0.17103 (18) | 0.6613 (4) | 0.18390 (19) | 0.0265 (8) | |
C11 | 0.10399 (17) | 0.7457 (4) | 0.1670 (2) | 0.0262 (7) | |
H11 | 0.0718 | 0.7972 | 0.1186 | 0.031* | |
C12 | 0.09401 (19) | 0.7392 (4) | 0.2347 (2) | 0.0296 (8) | |
H12 | 0.0534 | 0.7843 | 0.2395 | 0.036* | |
C13 | 0.15406 (19) | 0.6552 (4) | 0.2943 (2) | 0.0318 (8) | |
H13 | 0.1618 | 0.6352 | 0.3463 | 0.038* | |
C14 | 0.20110 (19) | 0.6059 (4) | 0.2619 (2) | 0.0306 (8) | |
H14 | 0.2457 | 0.5451 | 0.2888 | 0.037* | |
C15 | 0.2136 (2) | 1.2082 (5) | 0.3870 (2) | 0.0373 (9) | |
H15A | 0.1922 | 1.2981 | 0.3457 | 0.045* | |
H15B | 0.2669 | 1.2074 | 0.4064 | 0.045* | |
C16 | 0.1946 (3) | 1.2434 (6) | 0.4522 (3) | 0.0688 (16) | |
H16A | 0.1904 | 1.3705 | 0.4590 | 0.083* | |
H16B | 0.2315 | 1.1936 | 0.5020 | 0.083* | |
C17 | 0.1229 (2) | 1.1542 (6) | 0.4263 (3) | 0.0529 (12) | |
H17A | 0.1141 | 1.1246 | 0.4715 | 0.064* | |
H17B | 0.0827 | 1.2284 | 0.3896 | 0.064* | |
C18 | 0.1305 (2) | 0.9940 (6) | 0.3871 (2) | 0.0486 (11) | |
H18A | 0.1486 | 0.8958 | 0.4246 | 0.058* | |
H18B | 0.0831 | 0.9604 | 0.3438 | 0.058* | |
C19 | 0.03139 (18) | 1.2536 (4) | 0.07416 (19) | 0.0275 (8) | |
C20 | 0.4062 (3) | 0.6738 (7) | 0.4509 (3) | 0.0552 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ti1 | 0.0201 (3) | 0.0217 (3) | 0.0217 (3) | −0.0002 (2) | 0.0125 (2) | 0.0000 (2) |
S1 | 0.0216 (4) | 0.0247 (5) | 0.0254 (4) | −0.0008 (3) | 0.0147 (3) | 0.0003 (3) |
S2 | 0.0213 (4) | 0.0309 (5) | 0.0244 (4) | 0.0022 (3) | 0.0142 (3) | 0.0027 (4) |
S3 | 0.0332 (5) | 0.0559 (7) | 0.0276 (5) | 0.0131 (5) | 0.0136 (4) | 0.0090 (4) |
O1 | 0.0306 (13) | 0.0315 (14) | 0.0330 (13) | 0.0032 (11) | 0.0185 (11) | 0.0078 (11) |
O2 | 0.0279 (12) | 0.0286 (13) | 0.0261 (12) | −0.0031 (10) | 0.0177 (10) | −0.0026 (10) |
O3 | 0.0206 (11) | 0.0285 (13) | 0.0322 (13) | 0.0033 (10) | 0.0130 (10) | 0.0048 (10) |
O4 | 0.0392 (15) | 0.0411 (16) | 0.0390 (14) | 0.0080 (12) | 0.0260 (12) | −0.0040 (12) |
O5 | 0.0236 (13) | 0.0388 (15) | 0.0476 (16) | −0.0039 (11) | 0.0175 (12) | 0.0077 (12) |
O6 | 0.0245 (12) | 0.0336 (14) | 0.0308 (13) | 0.0025 (10) | 0.0137 (10) | 0.0052 (11) |
O7 | 0.066 (2) | 0.080 (2) | 0.0367 (17) | 0.0223 (18) | −0.0021 (15) | −0.0153 (16) |
O8 | 0.0523 (19) | 0.113 (3) | 0.061 (2) | 0.0055 (19) | 0.0321 (16) | 0.046 (2) |
O9 | 0.0322 (13) | 0.0288 (13) | 0.0280 (12) | −0.0041 (10) | 0.0219 (11) | −0.0035 (10) |
F1 | 0.0644 (15) | 0.0416 (13) | 0.0377 (12) | −0.0106 (11) | 0.0347 (11) | −0.0116 (10) |
F2 | 0.0586 (14) | 0.0325 (12) | 0.0411 (12) | −0.0152 (11) | 0.0295 (11) | −0.0010 (10) |
F3 | 0.0349 (13) | 0.0757 (17) | 0.0368 (12) | 0.0096 (12) | 0.0072 (10) | 0.0185 (12) |
F4 | 0.0544 (18) | 0.145 (3) | 0.109 (2) | 0.0409 (19) | 0.0513 (18) | 0.053 (2) |
F5 | 0.104 (3) | 0.087 (2) | 0.087 (2) | 0.055 (2) | 0.0190 (19) | −0.0116 (19) |
F6 | 0.0688 (18) | 0.092 (2) | 0.0541 (16) | 0.0432 (16) | 0.0170 (14) | 0.0321 (15) |
N1 | 0.0225 (14) | 0.0266 (16) | 0.0222 (14) | −0.0025 (12) | 0.0140 (12) | −0.0017 (11) |
C1 | 0.0230 (17) | 0.0260 (19) | 0.0298 (18) | −0.0029 (14) | 0.0160 (14) | −0.0022 (14) |
C2 | 0.0309 (19) | 0.048 (2) | 0.032 (2) | −0.0051 (17) | 0.0178 (16) | 0.0006 (17) |
C3 | 0.036 (2) | 0.051 (3) | 0.050 (2) | −0.0035 (19) | 0.0326 (19) | −0.0026 (19) |
C4 | 0.0268 (19) | 0.033 (2) | 0.057 (3) | −0.0020 (16) | 0.0245 (19) | −0.0034 (18) |
C5 | 0.028 (2) | 0.051 (2) | 0.037 (2) | −0.0020 (18) | 0.0131 (17) | 0.0026 (19) |
C6 | 0.0293 (19) | 0.045 (2) | 0.0322 (19) | −0.0041 (17) | 0.0161 (16) | 0.0001 (17) |
C7 | 0.031 (2) | 0.061 (3) | 0.077 (3) | −0.002 (2) | 0.029 (2) | 0.002 (2) |
C8 | 0.0251 (17) | 0.033 (2) | 0.0293 (18) | −0.0027 (15) | 0.0163 (15) | −0.0054 (15) |
C9 | 0.0327 (19) | 0.030 (2) | 0.041 (2) | −0.0067 (16) | 0.0235 (17) | −0.0117 (16) |
C10 | 0.0293 (18) | 0.0189 (18) | 0.036 (2) | −0.0062 (14) | 0.0184 (16) | −0.0073 (14) |
C11 | 0.0245 (18) | 0.0260 (19) | 0.0309 (18) | −0.0065 (14) | 0.0151 (15) | −0.0059 (15) |
C12 | 0.0302 (19) | 0.0256 (19) | 0.042 (2) | −0.0069 (15) | 0.0247 (17) | −0.0045 (16) |
C13 | 0.040 (2) | 0.0255 (19) | 0.036 (2) | −0.0083 (16) | 0.0225 (17) | 0.0010 (16) |
C14 | 0.0339 (19) | 0.0209 (18) | 0.039 (2) | −0.0001 (15) | 0.0185 (16) | 0.0011 (16) |
C15 | 0.057 (2) | 0.030 (2) | 0.037 (2) | −0.0094 (18) | 0.0325 (19) | −0.0094 (16) |
C16 | 0.119 (5) | 0.056 (3) | 0.070 (3) | −0.032 (3) | 0.076 (3) | −0.029 (3) |
C17 | 0.066 (3) | 0.060 (3) | 0.054 (3) | 0.012 (2) | 0.045 (2) | −0.001 (2) |
C18 | 0.053 (3) | 0.059 (3) | 0.061 (3) | −0.020 (2) | 0.050 (2) | −0.023 (2) |
C19 | 0.0290 (19) | 0.0276 (19) | 0.0242 (17) | −0.0008 (15) | 0.0105 (15) | 0.0013 (15) |
C20 | 0.051 (3) | 0.065 (3) | 0.046 (3) | 0.022 (2) | 0.019 (2) | 0.013 (2) |
Ti1—N1 | 1.993 (3) | F1—C19 | 1.331 (4) |
Ti1—O3 | 2.086 (2) | F2—C19 | 1.323 (4) |
Ti1—O6 | 2.093 (2) | F3—C19 | 1.335 (4) |
Ti1—O9 | 2.156 (2) | F4—C20 | 1.311 (5) |
Ti1—O2 | 2.289 (2) | F5—C20 | 1.323 (5) |
Ti1—C11 | 2.373 (3) | F6—C20 | 1.329 (5) |
Ti1—C13 | 2.375 (3) | N1—C8 | 1.484 (4) |
Ti1—C12 | 2.378 (3) | C1—C6 | 1.383 (5) |
Ti1—C14 | 2.379 (3) | C1—C2 | 1.404 (5) |
Ti1—C10 | 2.385 (3) | C2—C3 | 1.380 (5) |
Ti1—S1 | 2.8078 (11) | C3—C4 | 1.387 (5) |
S1—O1 | 1.431 (2) | C4—C5 | 1.396 (5) |
S1—O2 | 1.479 (2) | C4—C7 | 1.513 (5) |
S1—N1 | 1.597 (3) | C5—C6 | 1.390 (5) |
S1—C1 | 1.766 (3) | C8—C9 | 1.522 (5) |
S2—O4 | 1.429 (2) | C9—C10 | 1.516 (4) |
S2—O5 | 1.432 (2) | C10—C14 | 1.403 (5) |
S2—O3 | 1.483 (2) | C10—C11 | 1.427 (5) |
S2—C19 | 1.831 (3) | C11—C12 | 1.408 (5) |
S3—O7 | 1.420 (3) | C12—C13 | 1.406 (5) |
S3—O8 | 1.431 (3) | C13—C14 | 1.422 (5) |
S3—O6 | 1.484 (2) | C15—C16 | 1.498 (5) |
S3—C20 | 1.831 (5) | C16—C17 | 1.498 (6) |
O9—C15 | 1.467 (4) | C17—C18 | 1.485 (5) |
O9—C18 | 1.472 (4) | ||
N1—Ti1—O3 | 89.99 (10) | O4—S2—C19 | 105.37 (15) |
N1—Ti1—O6 | 94.31 (10) | O5—S2—C19 | 103.73 (15) |
O3—Ti1—O6 | 148.26 (9) | O3—S2—C19 | 100.84 (14) |
N1—Ti1—O9 | 147.83 (10) | O7—S3—O8 | 118.2 (2) |
O3—Ti1—O9 | 79.42 (9) | O7—S3—O6 | 113.01 (18) |
O6—Ti1—O9 | 80.35 (9) | O8—S3—O6 | 113.37 (17) |
N1—Ti1—O2 | 65.09 (9) | O7—S3—C20 | 104.4 (2) |
O3—Ti1—O2 | 75.86 (9) | O8—S3—C20 | 104.6 (2) |
O6—Ti1—O2 | 77.56 (9) | O6—S3—C20 | 100.81 (17) |
O9—Ti1—O2 | 82.82 (8) | S1—O2—Ti1 | 93.84 (11) |
N1—Ti1—C11 | 85.72 (11) | S2—O3—Ti1 | 151.67 (14) |
O3—Ti1—C11 | 77.61 (11) | S3—O6—Ti1 | 140.03 (14) |
O6—Ti1—C11 | 134.04 (11) | C15—O9—C18 | 107.8 (2) |
O9—Ti1—C11 | 120.69 (10) | C15—O9—Ti1 | 120.49 (18) |
O2—Ti1—C11 | 140.07 (10) | C18—O9—Ti1 | 130.0 (2) |
N1—Ti1—C13 | 125.34 (12) | C8—N1—S1 | 122.1 (2) |
O3—Ti1—C13 | 115.81 (11) | C8—N1—Ti1 | 132.0 (2) |
O6—Ti1—C13 | 86.88 (11) | S1—N1—Ti1 | 102.35 (13) |
O9—Ti1—C13 | 86.29 (11) | C6—C1—C2 | 120.9 (3) |
O2—Ti1—C13 | 162.28 (10) | C6—C1—S1 | 120.5 (3) |
C11—Ti1—C13 | 57.63 (12) | C2—C1—S1 | 118.6 (3) |
N1—Ti1—C12 | 120.00 (11) | C3—C2—C1 | 118.5 (3) |
O3—Ti1—C12 | 82.72 (11) | C2—C3—C4 | 121.9 (3) |
O6—Ti1—C12 | 121.08 (11) | C3—C4—C5 | 118.4 (3) |
O9—Ti1—C12 | 88.95 (10) | C3—C4—C7 | 121.3 (4) |
O2—Ti1—C12 | 158.11 (10) | C5—C4—C7 | 120.2 (4) |
C11—Ti1—C12 | 34.49 (11) | C6—C5—C4 | 121.0 (3) |
C13—Ti1—C12 | 34.41 (12) | C1—C6—C5 | 119.2 (3) |
N1—Ti1—C14 | 92.44 (12) | N1—C8—C9 | 103.8 (3) |
O3—Ti1—C14 | 134.43 (11) | C10—C9—C8 | 107.9 (3) |
O6—Ti1—C14 | 76.85 (11) | C14—C10—C11 | 107.2 (3) |
O9—Ti1—C14 | 116.67 (11) | C14—C10—C9 | 126.5 (3) |
O2—Ti1—C14 | 144.24 (11) | C11—C10—C9 | 125.9 (3) |
C11—Ti1—C14 | 57.26 (12) | C14—C10—Ti1 | 72.63 (19) |
C13—Ti1—C14 | 34.80 (12) | C11—C10—Ti1 | 72.09 (18) |
C12—Ti1—C14 | 57.10 (12) | C9—C10—Ti1 | 114.9 (2) |
N1—Ti1—C10 | 68.90 (11) | C12—C11—C10 | 107.9 (3) |
O3—Ti1—C10 | 107.74 (11) | C12—C11—Ti1 | 72.94 (19) |
O6—Ti1—C10 | 103.12 (11) | C10—C11—Ti1 | 73.02 (18) |
O9—Ti1—C10 | 143.27 (10) | C13—C12—C11 | 108.8 (3) |
O2—Ti1—C10 | 133.87 (10) | C13—C12—Ti1 | 72.68 (19) |
C11—Ti1—C10 | 34.89 (11) | C11—C12—Ti1 | 72.58 (18) |
C13—Ti1—C10 | 57.81 (12) | C12—C13—C14 | 107.0 (3) |
C12—Ti1—C10 | 57.53 (11) | C12—C13—Ti1 | 72.92 (19) |
C14—Ti1—C10 | 34.26 (11) | C14—C13—Ti1 | 72.77 (19) |
N1—Ti1—S1 | 33.75 (8) | C10—C14—C13 | 109.1 (3) |
O3—Ti1—S1 | 77.82 (7) | C10—C14—Ti1 | 73.11 (19) |
O6—Ti1—S1 | 88.52 (7) | C13—C14—Ti1 | 72.43 (19) |
O9—Ti1—S1 | 114.09 (7) | O9—C15—C16 | 105.0 (3) |
O2—Ti1—S1 | 31.72 (5) | C15—C16—C17 | 103.6 (3) |
C11—Ti1—S1 | 113.16 (9) | C18—C17—C16 | 103.1 (3) |
C13—Ti1—S1 | 158.02 (9) | O9—C18—C17 | 106.7 (3) |
C12—Ti1—S1 | 146.03 (9) | F2—C19—F1 | 107.0 (3) |
C14—Ti1—S1 | 123.32 (9) | F2—C19—F3 | 108.4 (3) |
C10—Ti1—S1 | 102.60 (8) | F1—C19—F3 | 107.8 (3) |
O1—S1—O2 | 119.25 (14) | F2—C19—S2 | 111.8 (2) |
O1—S1—N1 | 113.29 (14) | F1—C19—S2 | 111.8 (2) |
O2—S1—N1 | 97.68 (13) | F3—C19—S2 | 109.7 (2) |
O1—S1—C1 | 108.18 (15) | F4—C20—F5 | 106.8 (4) |
O2—S1—C1 | 108.12 (14) | F4—C20—F6 | 107.5 (4) |
N1—S1—C1 | 109.76 (15) | F5—C20—F6 | 108.9 (4) |
O4—S2—O5 | 117.72 (15) | F4—C20—S3 | 112.2 (3) |
O4—S2—O3 | 112.15 (14) | F5—C20—S3 | 110.6 (3) |
O5—S2—O3 | 114.60 (14) | F6—C20—S3 | 110.8 (3) |
O1—S1—O2—Ti1 | 114.12 (13) | N1—Ti1—C10—C9 | 7.5 (2) |
N1—S1—O2—Ti1 | −8.07 (12) | O3—Ti1—C10—C9 | 90.4 (3) |
C1—S1—O2—Ti1 | −121.85 (13) | O6—Ti1—C10—C9 | −82.1 (3) |
N1—Ti1—O2—S1 | 7.06 (11) | O9—Ti1—C10—C9 | −173.5 (2) |
O3—Ti1—O2—S1 | −89.65 (11) | O2—Ti1—C10—C9 | 3.2 (3) |
O6—Ti1—O2—S1 | 107.86 (12) | C11—Ti1—C10—C9 | 122.0 (3) |
O9—Ti1—O2—S1 | −170.49 (12) | C13—Ti1—C10—C9 | −159.8 (3) |
C11—Ti1—O2—S1 | −39.87 (19) | C12—Ti1—C10—C9 | 159.3 (3) |
C13—Ti1—O2—S1 | 137.0 (3) | C14—Ti1—C10—C9 | −122.8 (3) |
C12—Ti1—O2—S1 | −101.8 (3) | S1—Ti1—C10—C9 | 9.4 (3) |
C14—Ti1—O2—S1 | 62.7 (2) | C14—C10—C11—C12 | −0.4 (4) |
C10—Ti1—O2—S1 | 11.52 (18) | C9—C10—C11—C12 | −173.3 (3) |
O4—S2—O3—Ti1 | 108.6 (3) | Ti1—C10—C11—C12 | −65.1 (2) |
O5—S2—O3—Ti1 | −29.0 (4) | C14—C10—C11—Ti1 | 64.7 (2) |
C19—S2—O3—Ti1 | −139.7 (3) | C9—C10—C11—Ti1 | −108.2 (3) |
N1—Ti1—O3—S2 | 139.7 (3) | N1—Ti1—C11—C12 | 173.9 (2) |
O6—Ti1—O3—S2 | −122.0 (3) | O3—Ti1—C11—C12 | −95.2 (2) |
O9—Ti1—O3—S2 | −70.8 (3) | O6—Ti1—C11—C12 | 82.0 (2) |
O2—Ti1—O3—S2 | −156.0 (3) | O9—Ti1—C11—C12 | −25.6 (2) |
C11—Ti1—O3—S2 | 54.1 (3) | O2—Ti1—C11—C12 | −144.50 (19) |
C13—Ti1—O3—S2 | 9.8 (3) | C13—Ti1—C11—C12 | 36.6 (2) |
C12—Ti1—O3—S2 | 19.5 (3) | C14—Ti1—C11—C12 | 78.2 (2) |
C14—Ti1—O3—S2 | 46.3 (4) | C10—Ti1—C11—C12 | 115.5 (3) |
C10—Ti1—O3—S2 | 72.0 (3) | S1—Ti1—C11—C12 | −166.00 (17) |
S1—Ti1—O3—S2 | 171.5 (3) | N1—Ti1—C11—C10 | 58.41 (19) |
O7—S3—O6—Ti1 | −100.3 (3) | O3—Ti1—C11—C10 | 149.3 (2) |
O8—S3—O6—Ti1 | 37.7 (3) | O6—Ti1—C11—C10 | −33.5 (2) |
C20—S3—O6—Ti1 | 148.9 (3) | O9—Ti1—C11—C10 | −141.08 (18) |
N1—Ti1—O6—S3 | −176.0 (2) | O2—Ti1—C11—C10 | 100.0 (2) |
O3—Ti1—O6—S3 | 87.0 (3) | C13—Ti1—C11—C10 | −78.8 (2) |
O9—Ti1—O6—S3 | 36.0 (2) | C12—Ti1—C11—C10 | −115.5 (3) |
O2—Ti1—O6—S3 | 120.7 (2) | C14—Ti1—C11—C10 | −37.26 (19) |
C11—Ti1—O6—S3 | −87.8 (3) | S1—Ti1—C11—C10 | 78.54 (19) |
C13—Ti1—O6—S3 | −50.8 (2) | C10—C11—C12—C13 | 1.1 (4) |
C12—Ti1—O6—S3 | −46.9 (3) | Ti1—C11—C12—C13 | −64.1 (2) |
C14—Ti1—O6—S3 | −84.5 (2) | C10—C11—C12—Ti1 | 65.2 (2) |
C10—Ti1—O6—S3 | −106.7 (2) | N1—Ti1—C12—C13 | 109.8 (2) |
S1—Ti1—O6—S3 | 150.7 (2) | O3—Ti1—C12—C13 | −164.4 (2) |
N1—Ti1—O9—C15 | −2.6 (3) | O6—Ti1—C12—C13 | −6.9 (2) |
O3—Ti1—O9—C15 | −75.4 (2) | O9—Ti1—C12—C13 | −85.0 (2) |
O6—Ti1—O9—C15 | 80.1 (2) | O2—Ti1—C12—C13 | −152.6 (2) |
O2—Ti1—O9—C15 | 1.5 (2) | C11—Ti1—C12—C13 | 116.9 (3) |
C11—Ti1—O9—C15 | −144.0 (2) | C14—Ti1—C12—C13 | 38.2 (2) |
C13—Ti1—O9—C15 | 167.5 (3) | C10—Ti1—C12—C13 | 79.1 (2) |
C12—Ti1—O9—C15 | −158.1 (3) | S1—Ti1—C12—C13 | 140.34 (18) |
C14—Ti1—O9—C15 | 150.0 (2) | N1—Ti1—C12—C11 | −7.1 (2) |
C10—Ti1—O9—C15 | 179.1 (2) | O3—Ti1—C12—C11 | 78.7 (2) |
S1—Ti1—O9—C15 | −3.9 (3) | O6—Ti1—C12—C11 | −123.8 (2) |
N1—Ti1—O9—C18 | 160.4 (3) | O9—Ti1—C12—C11 | 158.2 (2) |
O3—Ti1—O9—C18 | 87.7 (3) | O2—Ti1—C12—C11 | 90.5 (3) |
O6—Ti1—O9—C18 | −116.9 (3) | C13—Ti1—C12—C11 | −116.9 (3) |
O2—Ti1—O9—C18 | 164.5 (3) | C14—Ti1—C12—C11 | −78.7 (2) |
C11—Ti1—O9—C18 | 19.0 (3) | C10—Ti1—C12—C11 | −37.75 (19) |
C13—Ti1—O9—C18 | −29.5 (3) | S1—Ti1—C12—C11 | 23.5 (3) |
C12—Ti1—O9—C18 | 4.9 (3) | C11—C12—C13—C14 | −1.2 (4) |
C14—Ti1—O9—C18 | −47.0 (3) | Ti1—C12—C13—C14 | −65.3 (2) |
C10—Ti1—O9—C18 | −17.9 (4) | C11—C12—C13—Ti1 | 64.0 (2) |
S1—Ti1—O9—C18 | 159.1 (3) | N1—Ti1—C13—C12 | −92.8 (2) |
O1—S1—N1—C8 | 44.2 (3) | O3—Ti1—C13—C12 | 17.2 (2) |
O2—S1—N1—C8 | 170.7 (2) | O6—Ti1—C13—C12 | 174.1 (2) |
C1—S1—N1—C8 | −76.8 (3) | O9—Ti1—C13—C12 | 93.6 (2) |
Ti1—S1—N1—C8 | 161.2 (3) | O2—Ti1—C13—C12 | 145.7 (3) |
O1—S1—N1—Ti1 | −117.02 (14) | C11—Ti1—C13—C12 | −36.72 (19) |
O2—S1—N1—Ti1 | 9.48 (14) | C14—Ti1—C13—C12 | −114.6 (3) |
C1—S1—N1—Ti1 | 121.94 (14) | C10—Ti1—C13—C12 | −78.3 (2) |
O3—Ti1—N1—C8 | −90.8 (3) | S1—Ti1—C13—C12 | −107.7 (3) |
O6—Ti1—N1—C8 | 120.7 (3) | N1—Ti1—C13—C14 | 21.8 (3) |
O9—Ti1—N1—C8 | −160.6 (2) | O3—Ti1—C13—C14 | 131.8 (2) |
O2—Ti1—N1—C8 | −165.2 (3) | O6—Ti1—C13—C14 | −71.3 (2) |
C11—Ti1—N1—C8 | −13.2 (3) | O9—Ti1—C13—C14 | −151.8 (2) |
C13—Ti1—N1—C8 | 31.5 (3) | O2—Ti1—C13—C14 | −99.7 (4) |
C12—Ti1—N1—C8 | −9.2 (3) | C11—Ti1—C13—C14 | 77.9 (2) |
C14—Ti1—N1—C8 | 43.7 (3) | C12—Ti1—C13—C14 | 114.6 (3) |
C10—Ti1—N1—C8 | 18.3 (3) | C10—Ti1—C13—C14 | 36.3 (2) |
S1—Ti1—N1—C8 | −158.5 (4) | S1—Ti1—C13—C14 | 6.9 (4) |
O3—Ti1—N1—S1 | 67.70 (13) | C11—C10—C14—C13 | −0.3 (4) |
O6—Ti1—N1—S1 | −80.83 (13) | C9—C10—C14—C13 | 172.5 (3) |
O9—Ti1—N1—S1 | −2.1 (3) | Ti1—C10—C14—C13 | 64.0 (2) |
O2—Ti1—N1—S1 | −6.68 (10) | C11—C10—C14—Ti1 | −64.3 (2) |
C11—Ti1—N1—S1 | 145.27 (14) | C9—C10—C14—Ti1 | 108.5 (3) |
C13—Ti1—N1—S1 | −170.05 (13) | C12—C13—C14—C10 | 0.9 (4) |
C12—Ti1—N1—S1 | 149.28 (13) | Ti1—C13—C14—C10 | −64.4 (2) |
C14—Ti1—N1—S1 | −157.82 (14) | C12—C13—C14—Ti1 | 65.4 (2) |
C10—Ti1—N1—S1 | 176.76 (17) | N1—Ti1—C14—C10 | −45.4 (2) |
O1—S1—C1—C6 | 149.4 (3) | O3—Ti1—C14—C10 | 47.0 (3) |
O2—S1—C1—C6 | 19.0 (3) | O6—Ti1—C14—C10 | −139.2 (2) |
N1—S1—C1—C6 | −86.5 (3) | O9—Ti1—C14—C10 | 148.84 (18) |
Ti1—S1—C1—C6 | −39.8 (3) | O2—Ti1—C14—C10 | −93.9 (2) |
O1—S1—C1—C2 | −30.7 (3) | C11—Ti1—C14—C10 | 37.97 (19) |
O2—S1—C1—C2 | −161.1 (3) | C13—Ti1—C14—C10 | 117.0 (3) |
N1—S1—C1—C2 | 93.4 (3) | C12—Ti1—C14—C10 | 79.3 (2) |
Ti1—S1—C1—C2 | 140.1 (2) | S1—Ti1—C14—C10 | −59.9 (2) |
C6—C1—C2—C3 | −0.1 (5) | N1—Ti1—C14—C13 | −162.4 (2) |
S1—C1—C2—C3 | −180.0 (3) | O3—Ti1—C14—C13 | −70.0 (3) |
C1—C2—C3—C4 | −1.1 (6) | O6—Ti1—C14—C13 | 103.8 (2) |
C2—C3—C4—C5 | 2.0 (6) | O9—Ti1—C14—C13 | 31.8 (2) |
C2—C3—C4—C7 | −177.6 (4) | O2—Ti1—C14—C13 | 149.11 (19) |
C3—C4—C5—C6 | −1.7 (6) | C11—Ti1—C14—C13 | −79.0 (2) |
C7—C4—C5—C6 | 177.8 (4) | C12—Ti1—C14—C13 | −37.7 (2) |
C2—C1—C6—C5 | 0.3 (5) | C10—Ti1—C14—C13 | −117.0 (3) |
S1—C1—C6—C5 | −179.8 (3) | S1—Ti1—C14—C13 | −176.90 (17) |
C4—C5—C6—C1 | 0.6 (6) | C18—O9—C15—C16 | 15.5 (4) |
S1—N1—C8—C9 | 167.4 (2) | Ti1—O9—C15—C16 | −178.1 (3) |
Ti1—N1—C8—C9 | −37.6 (4) | O9—C15—C16—C17 | −32.6 (5) |
N1—C8—C9—C10 | 34.9 (3) | C15—C16—C17—C18 | 37.0 (5) |
C8—C9—C10—C14 | −113.3 (4) | C15—O9—C18—C17 | 7.8 (4) |
C8—C9—C10—C11 | 58.2 (4) | Ti1—O9—C18—C17 | −156.9 (3) |
C8—C9—C10—Ti1 | −27.0 (3) | C16—C17—C18—O9 | −27.8 (5) |
N1—Ti1—C10—C14 | 130.4 (2) | O4—S2—C19—F2 | 47.0 (3) |
O3—Ti1—C10—C14 | −146.74 (19) | O5—S2—C19—F2 | 171.3 (2) |
O6—Ti1—C10—C14 | 40.8 (2) | O3—S2—C19—F2 | −69.8 (3) |
O9—Ti1—C10—C14 | −50.6 (3) | O4—S2—C19—F1 | 167.0 (2) |
O2—Ti1—C10—C14 | 126.0 (2) | O5—S2—C19—F1 | −68.6 (3) |
C11—Ti1—C10—C14 | −115.2 (3) | O3—S2—C19—F1 | 50.3 (3) |
C13—Ti1—C10—C14 | −36.9 (2) | O4—S2—C19—F3 | −73.4 (3) |
C12—Ti1—C10—C14 | −77.9 (2) | O5—S2—C19—F3 | 51.0 (3) |
S1—Ti1—C10—C14 | 132.21 (19) | O3—S2—C19—F3 | 169.8 (2) |
N1—Ti1—C10—C11 | −114.4 (2) | O7—S3—C20—F4 | −56.1 (4) |
O3—Ti1—C10—C11 | −31.5 (2) | O8—S3—C20—F4 | 179.1 (3) |
O6—Ti1—C10—C11 | 155.98 (18) | O6—S3—C20—F4 | 61.2 (4) |
O9—Ti1—C10—C11 | 64.6 (3) | O7—S3—C20—F5 | −175.2 (3) |
O2—Ti1—C10—C11 | −118.76 (19) | O8—S3—C20—F5 | 60.0 (4) |
C13—Ti1—C10—C11 | 78.3 (2) | O6—S3—C20—F5 | −57.8 (4) |
C12—Ti1—C10—C11 | 37.30 (19) | O7—S3—C20—F6 | 64.0 (4) |
C14—Ti1—C10—C11 | 115.2 (3) | O8—S3—C20—F6 | −60.8 (4) |
S1—Ti1—C10—C11 | −112.59 (18) | O6—S3—C20—F6 | −178.6 (3) |