Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805020556/cv6537sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805020556/cv6537Isup2.hkl |
CCDC reference: 282301
Data collection: COLLECT (Nonius, 1999); cell refinement: DIRAX/LSQ (Duisenberg et al., 2000); data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Y2(C14H15)4Cl2] | F(000) = 1016 |
Mr = 981.76 | Dx = 1.361 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2ybc | Cell parameters from 82 reflections |
a = 11.777 (1) Å | θ = 4.8–20.1° |
b = 13.507 (3) Å | µ = 2.56 mm−1 |
c = 15.141 (5) Å | T = 298 K |
β = 95.81 (2)° | Prism, pale yellow |
V = 2396.1 (10) Å3 | 0.48 × 0.24 × 0.18 mm |
Z = 2 |
Bruker Nonius KappaCCD area-detector diffractometer | 4906 independent reflections |
Radiation source: fine-focus sealed tube | 2975 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.087 |
Detector resolution: 9 pixels mm-1 | θmax = 26.5°, θmin = 1.7° |
CCD rotation images, thick slices scans | h = −12→14 |
Absorption correction: multi-scan (SADABS; Bruker Nonius, 2002) | k = −16→16 |
Tmin = 0.351, Tmax = 0.631 | l = −19→19 |
14926 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)] = 0.051 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.091 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0266P)2 + 1.2677P] where P = (Fo2 + 2Fc2)/3 |
4906 reflections | (Δ/σ)max < 0.001 |
275 parameters | Δρmax = 0.45 e Å−3 |
0 restraints | Δρmin = −0.51 e Å−3 |
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 | ||
Y1 | 0.05197 (3) | 0.09360 (3) | 0.10394 (2) | 0.02637 (11) | |
Cl1 | 0.13544 (8) | −0.05267 (8) | 0.00823 (7) | 0.0355 (3) | |
C1 | 0.2242 (3) | 0.2154 (3) | 0.0724 (3) | 0.0360 (10) | |
C2 | 0.1631 (4) | 0.2588 (3) | 0.1382 (3) | 0.0385 (10) | |
H2 | 0.1911 | 0.2685 | 0.1973 | 0.039* | |
C3 | 0.0529 (4) | 0.2852 (3) | 0.1004 (3) | 0.0449 (11) | |
H3 | −0.0039 | 0.3154 | 0.1294 | 0.045* | |
C4 | 0.0453 (4) | 0.2575 (3) | 0.0110 (3) | 0.0473 (12) | |
H4 | −0.0183 | 0.2660 | −0.0299 | 0.047* | |
C5 | 0.1486 (4) | 0.2148 (3) | −0.0069 (3) | 0.0419 (11) | |
H5 | 0.1651 | 0.1901 | −0.0616 | 0.042* | |
C6 | 0.3521 (3) | 0.1934 (3) | 0.0823 (3) | 0.0427 (11) | |
C7 | 0.4126 (4) | 0.2940 (4) | 0.0852 (3) | 0.0637 (15) | |
H7A | 0.3935 | 0.3282 | 0.0302 | 0.064* | |
H7B | 0.4937 | 0.2841 | 0.0942 | 0.064* | |
H7C | 0.3887 | 0.3327 | 0.1332 | 0.064* | |
C8 | 0.3871 (4) | 0.1374 (4) | 0.0009 (3) | 0.0633 (15) | |
H8A | 0.3479 | 0.0751 | −0.0045 | 0.063* | |
H8B | 0.4680 | 0.1262 | 0.0078 | 0.063* | |
H8C | 0.3671 | 0.1761 | −0.0516 | 0.063* | |
C9 | 0.3852 (3) | 0.1331 (4) | 0.1673 (3) | 0.0444 (12) | |
C10 | 0.3797 (4) | 0.0307 (4) | 0.1679 (4) | 0.0566 (14) | |
H10 | 0.3570 | −0.0025 | 0.1153 | 0.057* | |
C11 | 0.4073 (4) | −0.0240 (5) | 0.2453 (5) | 0.0725 (18) | |
H11 | 0.4029 | −0.0927 | 0.2440 | 0.072* | |
C12 | 0.4407 (4) | 0.0241 (6) | 0.3228 (5) | 0.081 (2) | |
H12 | 0.4594 | −0.0119 | 0.3746 | 0.081* | |
C13 | 0.4468 (4) | 0.1241 (6) | 0.3243 (4) | 0.0743 (19) | |
H13 | 0.4697 | 0.1565 | 0.3773 | 0.074* | |
C14 | 0.4191 (4) | 0.1788 (4) | 0.2475 (3) | 0.0575 (14) | |
H14 | 0.4235 | 0.2475 | 0.2500 | 0.058* | |
C15 | −0.0719 (3) | 0.0606 (3) | 0.2420 (2) | 0.0296 (9) | |
C16 | 0.0255 (3) | 0.1155 (3) | 0.2742 (2) | 0.0400 (11) | |
H16 | 0.0250 | 0.1799 | 0.2959 | 0.040* | |
C17 | 0.1232 (4) | 0.0577 (4) | 0.2681 (3) | 0.0487 (13) | |
H17 | 0.1980 | 0.0769 | 0.2852 | 0.049* | |
C18 | 0.0891 (4) | −0.0326 (4) | 0.2327 (3) | 0.0522 (14) | |
H18 | 0.1371 | −0.0849 | 0.2216 | 0.052* | |
C19 | −0.0315 (4) | −0.0323 (3) | 0.2159 (3) | 0.0400 (11) | |
H19 | −0.0763 | −0.0843 | 0.1918 | 0.040* | |
C20 | −0.1944 (3) | 0.0929 (3) | 0.2489 (2) | 0.0332 (9) | |
C21 | −0.2794 (4) | 0.0133 (4) | 0.2086 (3) | 0.0507 (13) | |
H21A | −0.2682 | 0.0031 | 0.1473 | 0.051* | |
H21B | −0.3561 | 0.0353 | 0.2130 | 0.051* | |
H21C | −0.2665 | −0.0477 | 0.2406 | 0.051* | |
C22 | −0.2190 (4) | 0.1905 (4) | 0.1983 (3) | 0.0508 (13) | |
H22A | −0.1690 | 0.2413 | 0.2240 | 0.051* | |
H22B | −0.2968 | 0.2097 | 0.2023 | 0.051* | |
H22C | −0.2066 | 0.1816 | 0.1371 | 0.051* | |
C23 | −0.2118 (3) | 0.1040 (3) | 0.3477 (2) | 0.0333 (10) | |
C24 | −0.1762 (5) | 0.0293 (4) | 0.4067 (3) | 0.0600 (15) | |
H24 | −0.1391 | −0.0255 | 0.3861 | 0.060* | |
C25 | −0.1939 (5) | 0.0337 (4) | 0.4948 (3) | 0.0692 (17) | |
H25 | −0.1702 | −0.0181 | 0.5327 | 0.069* | |
C26 | −0.2465 (4) | 0.1143 (5) | 0.5267 (3) | 0.0630 (16) | |
H26 | −0.2591 | 0.1174 | 0.5863 | 0.063* | |
C27 | −0.2806 (4) | 0.1904 (5) | 0.4710 (3) | 0.0623 (15) | |
H27 | −0.3156 | 0.2458 | 0.4927 | 0.062* | |
C28 | −0.2630 (3) | 0.1852 (4) | 0.3821 (3) | 0.0470 (12) | |
H28 | −0.2862 | 0.2376 | 0.3447 | 0.047* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Y1 | 0.03113 (19) | 0.02571 (19) | 0.02291 (18) | −0.0031 (2) | 0.00589 (12) | −0.0006 (2) |
Cl1 | 0.0310 (5) | 0.0384 (6) | 0.0373 (6) | 0.0012 (5) | 0.0041 (4) | −0.0097 (5) |
C1 | 0.041 (2) | 0.032 (3) | 0.035 (2) | −0.012 (2) | 0.0053 (19) | −0.001 (2) |
C2 | 0.046 (3) | 0.029 (3) | 0.040 (3) | −0.008 (2) | 0.004 (2) | −0.004 (2) |
C3 | 0.047 (3) | 0.028 (2) | 0.061 (3) | 0.005 (2) | 0.012 (2) | −0.005 (3) |
C4 | 0.046 (3) | 0.043 (3) | 0.051 (3) | −0.010 (2) | −0.004 (2) | 0.016 (2) |
C5 | 0.052 (3) | 0.041 (3) | 0.033 (3) | −0.013 (2) | 0.009 (2) | 0.005 (2) |
C6 | 0.036 (2) | 0.051 (3) | 0.042 (3) | −0.014 (2) | 0.0097 (19) | −0.007 (2) |
C7 | 0.051 (3) | 0.073 (4) | 0.070 (4) | −0.028 (3) | 0.019 (3) | −0.005 (3) |
C8 | 0.052 (3) | 0.085 (4) | 0.056 (3) | −0.006 (3) | 0.020 (2) | −0.010 (3) |
C9 | 0.026 (2) | 0.060 (3) | 0.048 (3) | −0.008 (2) | 0.0050 (19) | −0.010 (3) |
C10 | 0.034 (3) | 0.060 (4) | 0.074 (4) | −0.004 (3) | 0.001 (2) | −0.007 (3) |
C11 | 0.044 (3) | 0.068 (4) | 0.106 (5) | 0.009 (3) | 0.010 (3) | 0.024 (4) |
C12 | 0.043 (4) | 0.119 (7) | 0.081 (5) | 0.011 (4) | 0.007 (3) | 0.028 (5) |
C13 | 0.050 (3) | 0.127 (6) | 0.046 (4) | 0.006 (4) | 0.001 (2) | −0.015 (4) |
C14 | 0.048 (3) | 0.070 (4) | 0.055 (3) | −0.003 (3) | 0.006 (2) | −0.008 (3) |
C15 | 0.032 (2) | 0.040 (3) | 0.019 (2) | −0.0008 (18) | 0.0066 (15) | 0.0018 (17) |
C16 | 0.047 (3) | 0.055 (3) | 0.019 (2) | −0.005 (2) | 0.0067 (17) | −0.003 (2) |
C17 | 0.032 (2) | 0.081 (4) | 0.033 (3) | −0.001 (3) | 0.0018 (19) | 0.011 (3) |
C18 | 0.050 (3) | 0.063 (4) | 0.048 (3) | 0.021 (3) | 0.023 (2) | 0.030 (3) |
C19 | 0.055 (3) | 0.036 (3) | 0.032 (2) | −0.002 (2) | 0.018 (2) | 0.009 (2) |
C20 | 0.035 (2) | 0.041 (2) | 0.025 (2) | 0.001 (2) | 0.0077 (15) | −0.003 (2) |
C21 | 0.038 (3) | 0.075 (4) | 0.040 (3) | −0.010 (2) | 0.008 (2) | −0.015 (3) |
C22 | 0.054 (3) | 0.059 (3) | 0.042 (3) | 0.021 (3) | 0.016 (2) | 0.006 (2) |
C23 | 0.029 (2) | 0.039 (3) | 0.033 (2) | −0.005 (2) | 0.0085 (16) | −0.006 (2) |
C24 | 0.099 (4) | 0.035 (3) | 0.049 (3) | 0.009 (3) | 0.025 (3) | 0.000 (3) |
C25 | 0.121 (5) | 0.057 (4) | 0.034 (3) | −0.003 (3) | 0.025 (3) | 0.009 (3) |
C26 | 0.074 (4) | 0.085 (5) | 0.035 (3) | −0.025 (3) | 0.025 (2) | −0.017 (3) |
C27 | 0.049 (3) | 0.083 (4) | 0.057 (4) | 0.006 (3) | 0.018 (3) | −0.031 (3) |
C28 | 0.041 (3) | 0.058 (3) | 0.042 (3) | 0.009 (2) | 0.005 (2) | −0.009 (2) |
Y1—Cl1 | 2.6941 (12) | C11—H11 | 0.9300 |
Y1—Cl1i | 2.7024 (12) | C12—C13 | 1.353 (8) |
Y1—C1 | 2.692 (4) | C12—H12 | 0.9300 |
Y1—C2 | 2.613 (4) | C13—C14 | 1.388 (7) |
Y1—C3 | 2.589 (4) | C13—H13 | 0.9300 |
Y1—C4 | 2.619 (4) | C14—H14 | 0.9300 |
Y1—C5 | 2.680 (4) | C15—C16 | 1.411 (5) |
Y1—C15 | 2.705 (4) | C15—C19 | 1.412 (6) |
Y1—C16 | 2.644 (4) | C15—C20 | 1.520 (5) |
Y1—C17 | 2.588 (4) | C16—C17 | 1.401 (6) |
Y1—C18 | 2.593 (4) | C16—H16 | 0.9300 |
Y1—C19 | 2.658 (4) | C17—C18 | 1.375 (7) |
Cl1—Y1i | 2.7024 (12) | C17—H17 | 0.9300 |
C1—C2 | 1.415 (6) | C18—C19 | 1.418 (6) |
C1—C5 | 1.420 (5) | C18—H18 | 0.9300 |
C1—C6 | 1.528 (6) | C19—H19 | 0.9300 |
C2—C3 | 1.410 (6) | C20—C22 | 1.538 (6) |
C2—H2 | 0.9300 | C20—C23 | 1.538 (5) |
C3—C4 | 1.399 (6) | C20—C21 | 1.551 (6) |
C3—H3 | 0.9300 | C21—H21A | 0.9600 |
C4—C5 | 1.398 (6) | C21—H21B | 0.9600 |
C4—H4 | 0.9300 | C21—H21C | 0.9600 |
C5—H5 | 0.9300 | C22—H22A | 0.9600 |
C6—C7 | 1.533 (6) | C22—H22B | 0.9600 |
C6—C8 | 1.538 (6) | C22—H22C | 0.9600 |
C6—C9 | 1.539 (6) | C23—C28 | 1.379 (6) |
C7—H7A | 0.9600 | C23—C24 | 1.384 (6) |
C7—H7B | 0.9600 | C24—C25 | 1.372 (6) |
C7—H7C | 0.9600 | C24—H24 | 0.9300 |
C8—H8A | 0.9600 | C25—C26 | 1.365 (7) |
C8—H8B | 0.9600 | C25—H25 | 0.9300 |
C8—H8C | 0.9600 | C26—C27 | 1.364 (7) |
C9—C10 | 1.384 (6) | C26—H26 | 0.9300 |
C9—C14 | 1.386 (6) | C27—C28 | 1.385 (6) |
C10—C11 | 1.395 (7) | C27—H27 | 0.9300 |
C10—H10 | 0.9300 | C28—H28 | 0.9300 |
C11—C12 | 1.364 (8) | ||
C17—Y1—C3 | 101.87 (17) | C1—C6—C9 | 110.5 (3) |
C17—Y1—C18 | 30.78 (15) | C7—C6—C9 | 111.5 (4) |
C3—Y1—C18 | 132.22 (17) | C8—C6—C9 | 110.1 (4) |
C17—Y1—C2 | 82.08 (15) | C6—C7—H7A | 109.5 |
C3—Y1—C2 | 31.46 (13) | C6—C7—H7B | 109.5 |
C18—Y1—C2 | 111.66 (16) | H7A—C7—H7B | 109.5 |
C17—Y1—C4 | 131.58 (16) | C6—C7—H7C | 109.5 |
C3—Y1—C4 | 31.14 (14) | H7A—C7—H7C | 109.5 |
C18—Y1—C4 | 162.31 (16) | H7B—C7—H7C | 109.5 |
C2—Y1—C4 | 51.11 (14) | C6—C8—H8A | 109.5 |
C17—Y1—C16 | 31.05 (13) | C6—C8—H8B | 109.5 |
C3—Y1—C16 | 84.79 (15) | H8A—C8—H8B | 109.5 |
C18—Y1—C16 | 50.83 (15) | C6—C8—H8C | 109.5 |
C2—Y1—C16 | 79.42 (13) | H8A—C8—H8C | 109.5 |
C4—Y1—C16 | 115.39 (15) | H8B—C8—H8C | 109.5 |
C17—Y1—C19 | 51.13 (15) | C10—C9—C14 | 116.6 (5) |
C3—Y1—C19 | 130.94 (15) | C10—C9—C6 | 121.8 (5) |
C18—Y1—C19 | 31.30 (13) | C14—C9—C6 | 121.6 (5) |
C2—Y1—C19 | 129.03 (14) | C9—C10—C11 | 121.8 (5) |
C4—Y1—C19 | 152.86 (14) | C9—C10—H10 | 119.1 |
C16—Y1—C19 | 50.40 (14) | C11—C10—H10 | 119.1 |
C17—Y1—C5 | 126.84 (14) | C12—C11—C10 | 119.6 (6) |
C3—Y1—C5 | 51.21 (15) | C12—C11—H11 | 120.2 |
C18—Y1—C5 | 145.33 (14) | C10—C11—H11 | 120.2 |
C2—Y1—C5 | 50.72 (13) | C13—C12—C11 | 120.0 (6) |
C4—Y1—C5 | 30.57 (13) | C13—C12—H12 | 120.0 |
C16—Y1—C5 | 129.92 (14) | C11—C12—H12 | 120.0 |
C19—Y1—C5 | 176.44 (14) | C12—C13—C14 | 120.7 (6) |
C17—Y1—C1 | 96.23 (14) | C12—C13—H13 | 119.7 |
C3—Y1—C1 | 51.71 (14) | C14—C13—H13 | 119.7 |
C18—Y1—C1 | 117.55 (14) | C9—C14—C13 | 121.4 (6) |
C2—Y1—C1 | 30.90 (12) | C9—C14—H14 | 119.3 |
C4—Y1—C1 | 50.97 (13) | C13—C14—H14 | 119.3 |
C16—Y1—C1 | 105.66 (13) | C16—C15—C19 | 106.2 (4) |
C19—Y1—C1 | 146.95 (13) | C16—C15—C20 | 124.7 (4) |
C5—Y1—C1 | 30.66 (12) | C19—C15—C20 | 128.5 (4) |
C17—Y1—Cl1 | 106.19 (12) | C16—C15—Y1 | 72.3 (2) |
C3—Y1—Cl1 | 136.02 (11) | C19—C15—Y1 | 72.9 (2) |
C18—Y1—Cl1 | 83.08 (12) | C20—C15—Y1 | 126.5 (2) |
C2—Y1—Cl1 | 122.06 (10) | C17—C16—C15 | 109.2 (4) |
C4—Y1—Cl1 | 108.87 (12) | C17—C16—Y1 | 72.3 (2) |
C16—Y1—Cl1 | 133.79 (10) | C15—C16—Y1 | 77.1 (2) |
C19—Y1—Cl1 | 93.01 (10) | C17—C16—H16 | 125.4 |
C5—Y1—Cl1 | 84.81 (11) | C15—C16—H16 | 125.4 |
C1—Y1—Cl1 | 91.73 (10) | Y1—C16—H16 | 117.1 |
C17—Y1—Cl1i | 136.89 (11) | C18—C17—C16 | 108.1 (4) |
C3—Y1—Cl1i | 101.32 (11) | C18—C17—Y1 | 74.8 (3) |
C18—Y1—Cl1i | 113.77 (13) | C16—C17—Y1 | 76.7 (2) |
C2—Y1—Cl1i | 131.33 (10) | C18—C17—H17 | 125.9 |
C4—Y1—Cl1i | 81.78 (10) | C16—C17—H17 | 125.9 |
C16—Y1—Cl1i | 117.79 (9) | Y1—C17—H17 | 114.8 |
C19—Y1—Cl1i | 86.48 (10) | C17—C18—C19 | 108.4 (4) |
C5—Y1—Cl1i | 95.91 (9) | C17—C18—Y1 | 74.4 (3) |
C1—Y1—Cl1i | 126.55 (9) | C19—C18—Y1 | 76.9 (2) |
Cl1—Y1—Cl1i | 80.28 (4) | C17—C18—H18 | 125.8 |
C17—Y1—C15 | 51.26 (12) | C19—C18—H18 | 125.8 |
C3—Y1—C15 | 100.63 (14) | Y1—C18—H18 | 115.0 |
C18—Y1—C15 | 51.22 (13) | C15—C19—C18 | 108.2 (4) |
C2—Y1—C15 | 106.59 (13) | C15—C19—Y1 | 76.5 (2) |
C4—Y1—C15 | 124.42 (14) | C18—C19—Y1 | 71.8 (2) |
C16—Y1—C15 | 30.56 (11) | C15—C19—H19 | 125.9 |
C19—Y1—C15 | 30.52 (12) | C18—C19—H19 | 125.9 |
C5—Y1—C15 | 151.84 (14) | Y1—C19—H19 | 117.7 |
C1—Y1—C15 | 135.49 (12) | C15—C20—C22 | 110.2 (3) |
Cl1—Y1—C15 | 123.34 (9) | C15—C20—C23 | 108.4 (3) |
Cl1i—Y1—C15 | 88.97 (8) | C22—C20—C23 | 111.3 (4) |
Y1—Cl1—Y1i | 99.72 (4) | C15—C20—C21 | 110.7 (3) |
C2—C1—C5 | 106.2 (4) | C22—C20—C21 | 108.5 (3) |
C2—C1—C6 | 125.3 (4) | C23—C20—C21 | 107.8 (3) |
C5—C1—C6 | 127.5 (4) | C20—C21—H21A | 109.5 |
C2—C1—Y1 | 71.4 (2) | C20—C21—H21B | 109.5 |
C5—C1—Y1 | 74.2 (2) | H21A—C21—H21B | 109.5 |
C6—C1—Y1 | 128.0 (3) | C20—C21—H21C | 109.5 |
C3—C2—C1 | 109.3 (4) | H21A—C21—H21C | 109.5 |
C3—C2—Y1 | 73.4 (2) | H21B—C21—H21C | 109.5 |
C1—C2—Y1 | 77.7 (2) | C20—C22—H22A | 109.5 |
C3—C2—H2 | 125.3 | C20—C22—H22B | 109.5 |
C1—C2—H2 | 125.3 | H22A—C22—H22B | 109.5 |
Y1—C2—H2 | 115.6 | C20—C22—H22C | 109.5 |
C4—C3—C2 | 106.9 (4) | H22A—C22—H22C | 109.5 |
C4—C3—Y1 | 75.6 (2) | H22B—C22—H22C | 109.5 |
C2—C3—Y1 | 75.2 (2) | C28—C23—C24 | 116.8 (4) |
C4—C3—H3 | 126.5 | C28—C23—C20 | 123.4 (4) |
C2—C3—H3 | 126.5 | C24—C23—C20 | 119.7 (4) |
Y1—C3—H3 | 115.0 | C25—C24—C23 | 122.0 (5) |
C5—C4—C3 | 109.1 (4) | C25—C24—H24 | 119.0 |
C5—C4—Y1 | 77.1 (3) | C23—C24—H24 | 119.0 |
C3—C4—Y1 | 73.2 (2) | C26—C25—C24 | 119.8 (5) |
C5—C4—H4 | 125.4 | C26—C25—H25 | 120.1 |
C3—C4—H4 | 125.4 | C24—C25—H25 | 120.1 |
Y1—C4—H4 | 116.2 | C27—C26—C25 | 119.8 (5) |
C4—C5—C1 | 108.4 (4) | C27—C26—H26 | 120.1 |
C4—C5—Y1 | 72.3 (2) | C25—C26—H26 | 120.1 |
C1—C5—Y1 | 75.2 (2) | C26—C27—C28 | 120.0 (5) |
C4—C5—H5 | 125.8 | C26—C27—H27 | 120.0 |
C1—C5—H5 | 125.8 | C28—C27—H27 | 120.0 |
Y1—C5—H5 | 118.6 | C23—C28—C27 | 121.5 (5) |
C1—C6—C7 | 106.3 (4) | C23—C28—H28 | 119.3 |
C1—C6—C8 | 111.0 (4) | C27—C28—H28 | 119.3 |
C7—C6—C8 | 107.3 (4) | ||
C17—Y1—Cl1—Y1i | 136.18 (12) | C10—C11—C12—C13 | 0.1 (8) |
C3—Y1—Cl1—Y1i | −96.28 (16) | C11—C12—C13—C14 | 0.1 (9) |
C18—Y1—Cl1—Y1i | 115.64 (12) | C10—C9—C14—C13 | 0.4 (7) |
C2—Y1—Cl1—Y1i | −133.10 (12) | C6—C9—C14—C13 | 178.7 (4) |
C4—Y1—Cl1—Y1i | −77.77 (11) | C12—C13—C14—C9 | −0.3 (8) |
C16—Y1—Cl1—Y1i | 119.42 (13) | C17—Y1—C15—C16 | 36.7 (3) |
C19—Y1—Cl1—Y1i | 85.90 (10) | C3—Y1—C15—C16 | −60.0 (3) |
C5—Y1—Cl1—Y1i | −96.91 (10) | C18—Y1—C15—C16 | 76.5 (3) |
C1—Y1—Cl1—Y1i | −126.82 (9) | C2—Y1—C15—C16 | −28.2 (3) |
Cl1i—Y1—Cl1—Y1i | 0.0 | C4—Y1—C15—C16 | −82.1 (3) |
C15—Y1—Cl1—Y1i | 82.27 (10) | C19—Y1—C15—C16 | 113.8 (4) |
C17—Y1—C1—C2 | −63.1 (3) | C5—Y1—C15—C16 | −60.7 (4) |
C3—Y1—C1—C2 | 37.1 (3) | C1—Y1—C15—C16 | −15.1 (3) |
C18—Y1—C1—C2 | −86.5 (3) | Cl1—Y1—C15—C16 | 121.0 (2) |
C4—Y1—C1—C2 | 77.3 (3) | Cl1i—Y1—C15—C16 | −161.4 (2) |
C16—Y1—C1—C2 | −32.9 (3) | C17—Y1—C15—C19 | −77.1 (3) |
C19—Y1—C1—C2 | −71.4 (4) | C3—Y1—C15—C19 | −173.9 (3) |
C5—Y1—C1—C2 | 113.6 (4) | C18—Y1—C15—C19 | −37.3 (3) |
Cl1—Y1—C1—C2 | −169.6 (2) | C2—Y1—C15—C19 | −142.1 (2) |
Cl1i—Y1—C1—C2 | 111.2 (2) | C4—Y1—C15—C19 | 164.1 (2) |
C15—Y1—C1—C2 | −25.0 (3) | C16—Y1—C15—C19 | −113.8 (4) |
C17—Y1—C1—C5 | −176.7 (3) | C5—Y1—C15—C19 | −174.6 (3) |
C3—Y1—C1—C5 | −76.5 (3) | C1—Y1—C15—C19 | −129.0 (3) |
C18—Y1—C1—C5 | 159.9 (3) | Cl1—Y1—C15—C19 | 7.2 (3) |
C2—Y1—C1—C5 | −113.6 (4) | Cl1i—Y1—C15—C19 | 84.8 (2) |
C4—Y1—C1—C5 | −36.3 (3) | C17—Y1—C15—C20 | 157.2 (4) |
C16—Y1—C1—C5 | −146.5 (3) | C3—Y1—C15—C20 | 60.5 (3) |
C19—Y1—C1—C5 | 175.0 (3) | C18—Y1—C15—C20 | −163.0 (4) |
Cl1—Y1—C1—C5 | 76.8 (3) | C2—Y1—C15—C20 | 92.3 (3) |
Cl1i—Y1—C1—C5 | −2.4 (3) | C4—Y1—C15—C20 | 38.5 (4) |
C15—Y1—C1—C5 | −138.6 (3) | C16—Y1—C15—C20 | 120.5 (5) |
C17—Y1—C1—C6 | 57.7 (4) | C19—Y1—C15—C20 | −125.6 (4) |
C3—Y1—C1—C6 | 157.9 (4) | C5—Y1—C15—C20 | 59.8 (4) |
C18—Y1—C1—C6 | 34.3 (4) | C1—Y1—C15—C20 | 105.4 (3) |
C2—Y1—C1—C6 | 120.8 (5) | Cl1—Y1—C15—C20 | −118.5 (3) |
C4—Y1—C1—C6 | −161.9 (4) | Cl1i—Y1—C15—C20 | −40.8 (3) |
C16—Y1—C1—C6 | 87.9 (3) | C19—C15—C16—C17 | −0.2 (4) |
C19—Y1—C1—C6 | 49.4 (5) | C20—C15—C16—C17 | 171.6 (4) |
C5—Y1—C1—C6 | −125.6 (5) | Y1—C15—C16—C17 | −65.8 (3) |
Cl1—Y1—C1—C6 | −48.8 (3) | C19—C15—C16—Y1 | 65.6 (3) |
Cl1i—Y1—C1—C6 | −128.0 (3) | C20—C15—C16—Y1 | −122.6 (3) |
C15—Y1—C1—C6 | 95.8 (4) | C3—Y1—C16—C17 | −123.5 (3) |
C5—C1—C2—C3 | −0.6 (5) | C18—Y1—C16—C17 | 37.3 (3) |
C6—C1—C2—C3 | 168.8 (4) | C2—Y1—C16—C17 | −92.2 (3) |
Y1—C1—C2—C3 | −67.2 (3) | C4—Y1—C16—C17 | −129.5 (3) |
C5—C1—C2—Y1 | 66.6 (3) | C19—Y1—C16—C17 | 78.2 (3) |
C6—C1—C2—Y1 | −124.0 (4) | C5—Y1—C16—C17 | −97.2 (3) |
C17—Y1—C2—C3 | −128.7 (3) | C1—Y1—C16—C17 | −75.7 (3) |
C18—Y1—C2—C3 | −137.4 (3) | Cl1—Y1—C16—C17 | 32.5 (3) |
C4—Y1—C2—C3 | 37.9 (3) | Cl1i—Y1—C16—C17 | 136.4 (3) |
C16—Y1—C2—C3 | −97.4 (3) | C15—Y1—C16—C17 | 115.2 (4) |
C19—Y1—C2—C3 | −106.9 (3) | C17—Y1—C16—C15 | −115.2 (4) |
C5—Y1—C2—C3 | 77.7 (3) | C3—Y1—C16—C15 | 121.2 (3) |
C1—Y1—C2—C3 | 114.8 (4) | C18—Y1—C16—C15 | −77.9 (3) |
Cl1—Y1—C2—C3 | 127.1 (3) | C2—Y1—C16—C15 | 152.6 (3) |
Cl1i—Y1—C2—C3 | 20.5 (3) | C4—Y1—C16—C15 | 115.3 (3) |
C15—Y1—C2—C3 | −83.2 (3) | C19—Y1—C16—C15 | −37.1 (2) |
C17—Y1—C2—C1 | 116.5 (3) | C5—Y1—C16—C15 | 147.5 (2) |
C3—Y1—C2—C1 | −114.8 (4) | C1—Y1—C16—C15 | 169.0 (2) |
C18—Y1—C2—C1 | 107.8 (3) | Cl1—Y1—C16—C15 | −82.8 (3) |
C4—Y1—C2—C1 | −76.8 (3) | Cl1i—Y1—C16—C15 | 21.2 (3) |
C16—Y1—C2—C1 | 147.8 (3) | C15—C16—C17—C18 | 0.1 (5) |
C19—Y1—C2—C1 | 138.3 (2) | Y1—C16—C17—C18 | −68.8 (3) |
C5—Y1—C2—C1 | −37.1 (2) | C15—C16—C17—Y1 | 69.0 (3) |
Cl1—Y1—C2—C1 | 12.3 (3) | C3—Y1—C17—C18 | 171.3 (3) |
Cl1i—Y1—C2—C1 | −94.3 (3) | C2—Y1—C17—C18 | −164.1 (3) |
C15—Y1—C2—C1 | 162.0 (2) | C4—Y1—C17—C18 | −177.9 (3) |
C1—C2—C3—C4 | 0.5 (5) | C16—Y1—C17—C18 | 113.3 (4) |
Y1—C2—C3—C4 | −69.6 (3) | C19—Y1—C17—C18 | 37.7 (2) |
C1—C2—C3—Y1 | 70.0 (3) | C5—Y1—C17—C18 | −138.6 (3) |
C17—Y1—C3—C4 | 164.4 (3) | C1—Y1—C17—C18 | −136.5 (3) |
C18—Y1—C3—C4 | 170.4 (2) | Cl1—Y1—C17—C18 | −42.9 (3) |
C2—Y1—C3—C4 | 112.3 (4) | Cl1i—Y1—C17—C18 | 50.1 (3) |
C16—Y1—C3—C4 | −169.5 (3) | C15—Y1—C17—C18 | 77.2 (3) |
C19—Y1—C3—C4 | −147.4 (3) | C3—Y1—C17—C16 | 58.1 (3) |
C5—Y1—C3—C4 | 36.3 (2) | C18—Y1—C17—C16 | −113.3 (4) |
C1—Y1—C3—C4 | 75.8 (3) | C2—Y1—C17—C16 | 82.6 (3) |
Cl1—Y1—C3—C4 | 35.5 (3) | C4—Y1—C17—C16 | 68.8 (3) |
Cl1i—Y1—C3—C4 | −52.2 (3) | C19—Y1—C17—C16 | −75.6 (3) |
C15—Y1—C3—C4 | −143.3 (3) | C5—Y1—C17—C16 | 108.1 (3) |
C17—Y1—C3—C2 | 52.1 (3) | C1—Y1—C17—C16 | 110.2 (3) |
C18—Y1—C3—C2 | 58.1 (3) | Cl1—Y1—C17—C16 | −156.2 (3) |
C4—Y1—C3—C2 | −112.3 (4) | Cl1i—Y1—C17—C16 | −63.2 (4) |
C16—Y1—C3—C2 | 78.2 (3) | C15—Y1—C17—C16 | −36.1 (2) |
C19—Y1—C3—C2 | 100.4 (3) | C16—C17—C18—C19 | 0.0 (5) |
C5—Y1—C3—C2 | −75.9 (3) | Y1—C17—C18—C19 | −70.1 (3) |
C1—Y1—C3—C2 | −36.4 (2) | C16—C17—C18—Y1 | 70.1 (3) |
Cl1—Y1—C3—C2 | −76.8 (3) | C3—Y1—C18—C17 | −11.5 (4) |
Cl1i—Y1—C3—C2 | −164.4 (2) | C2—Y1—C18—C17 | 17.0 (3) |
C15—Y1—C3—C2 | 104.5 (3) | C4—Y1—C18—C17 | 5.1 (6) |
C2—C3—C4—C5 | −0.2 (5) | C16—Y1—C18—C17 | −37.7 (3) |
Y1—C3—C4—C5 | −69.4 (3) | C19—Y1—C18—C17 | −113.6 (4) |
C2—C3—C4—Y1 | 69.3 (3) | C5—Y1—C18—C17 | 68.4 (4) |
C17—Y1—C4—C5 | 94.2 (3) | C1—Y1—C18—C17 | 50.5 (3) |
C3—Y1—C4—C5 | 114.8 (4) | Cl1—Y1—C18—C17 | 138.8 (3) |
C18—Y1—C4—C5 | 90.8 (5) | Cl1i—Y1—C18—C17 | −145.0 (2) |
C2—Y1—C4—C5 | 76.5 (3) | C15—Y1—C18—C17 | −77.3 (3) |
C16—Y1—C4—C5 | 126.4 (3) | C17—Y1—C18—C19 | 113.6 (4) |
C19—Y1—C4—C5 | 178.0 (3) | C3—Y1—C18—C19 | 102.2 (3) |
C1—Y1—C4—C5 | 36.4 (2) | C2—Y1—C18—C19 | 130.6 (3) |
Cl1—Y1—C4—C5 | −40.0 (3) | C4—Y1—C18—C19 | 118.7 (5) |
Cl1i—Y1—C4—C5 | −116.7 (3) | C16—Y1—C18—C19 | 76.0 (3) |
C15—Y1—C4—C5 | 160.3 (2) | C5—Y1—C18—C19 | −177.9 (3) |
C17—Y1—C4—C3 | −20.6 (3) | C1—Y1—C18—C19 | 164.1 (3) |
C18—Y1—C4—C3 | −24.0 (6) | Cl1—Y1—C18—C19 | −107.6 (3) |
C2—Y1—C4—C3 | −38.3 (2) | Cl1i—Y1—C18—C19 | −31.4 (3) |
C16—Y1—C4—C3 | 11.6 (3) | C15—Y1—C18—C19 | 36.3 (2) |
C19—Y1—C4—C3 | 63.2 (4) | C16—C15—C19—C18 | 0.2 (4) |
C5—Y1—C4—C3 | −114.8 (4) | C20—C15—C19—C18 | −171.2 (4) |
C1—Y1—C4—C3 | −78.4 (3) | Y1—C15—C19—C18 | 65.4 (3) |
Cl1—Y1—C4—C3 | −154.8 (2) | C16—C15—C19—Y1 | −65.2 (3) |
Cl1i—Y1—C4—C3 | 128.5 (3) | C20—C15—C19—Y1 | 123.4 (4) |
C15—Y1—C4—C3 | 45.5 (3) | C17—C18—C19—C15 | −0.1 (5) |
C3—C4—C5—C1 | −0.2 (5) | Y1—C18—C19—C15 | −68.6 (3) |
Y1—C4—C5—C1 | −67.1 (3) | C17—C18—C19—Y1 | 68.4 (3) |
C3—C4—C5—Y1 | 66.9 (3) | C17—Y1—C19—C15 | 77.5 (3) |
C2—C1—C5—C4 | 0.5 (5) | C3—Y1—C19—C15 | 8.0 (3) |
C6—C1—C5—C4 | −168.6 (4) | C18—Y1—C19—C15 | 114.6 (4) |
Y1—C1—C5—C4 | 65.2 (3) | C2—Y1—C19—C15 | 49.4 (3) |
C2—C1—C5—Y1 | −64.7 (3) | C4—Y1—C19—C15 | −29.7 (4) |
C6—C1—C5—Y1 | 126.2 (4) | C16—Y1—C19—C15 | 37.1 (2) |
C17—Y1—C5—C4 | −111.2 (3) | C1—Y1—C19—C15 | 88.1 (3) |
C3—Y1—C5—C4 | −37.0 (3) | Cl1—Y1—C19—C15 | −174.0 (2) |
C18—Y1—C5—C4 | −147.7 (3) | Cl1i—Y1—C19—C15 | −94.0 (2) |
C2—Y1—C5—C4 | −77.9 (3) | C17—Y1—C19—C18 | −37.0 (3) |
C16—Y1—C5—C4 | −71.5 (3) | C3—Y1—C19—C18 | −106.6 (3) |
C1—Y1—C5—C4 | −115.3 (4) | C2—Y1—C19—C18 | −65.2 (3) |
Cl1—Y1—C5—C4 | 142.4 (3) | C4—Y1—C19—C18 | −144.3 (3) |
Cl1i—Y1—C5—C4 | 62.8 (3) | C16—Y1—C19—C18 | −77.4 (3) |
C15—Y1—C5—C4 | −36.2 (4) | C1—Y1—C19—C18 | −26.4 (4) |
C17—Y1—C5—C1 | 4.1 (3) | Cl1—Y1—C19—C18 | 71.4 (3) |
C3—Y1—C5—C1 | 78.3 (3) | Cl1i—Y1—C19—C18 | 151.5 (3) |
C18—Y1—C5—C1 | −32.4 (4) | C15—Y1—C19—C18 | −114.6 (4) |
C2—Y1—C5—C1 | 37.4 (2) | C16—C15—C20—C22 | 61.3 (5) |
C4—Y1—C5—C1 | 115.3 (4) | C19—C15—C20—C22 | −128.7 (4) |
C16—Y1—C5—C1 | 43.8 (3) | Y1—C15—C20—C22 | −31.7 (4) |
Cl1—Y1—C5—C1 | −102.3 (3) | C16—C15—C20—C23 | −60.7 (5) |
Cl1i—Y1—C5—C1 | 178.1 (2) | C19—C15—C20—C23 | 109.3 (4) |
C15—Y1—C5—C1 | 79.2 (4) | Y1—C15—C20—C23 | −153.7 (3) |
C2—C1—C6—C7 | −68.9 (5) | C16—C15—C20—C21 | −178.7 (4) |
C5—C1—C6—C7 | 98.2 (5) | C19—C15—C20—C21 | −8.7 (5) |
Y1—C1—C6—C7 | −162.3 (3) | Y1—C15—C20—C21 | 88.3 (4) |
C2—C1—C6—C8 | 174.7 (4) | C15—C20—C23—C28 | 132.4 (4) |
C5—C1—C6—C8 | −18.2 (6) | C22—C20—C23—C28 | 11.1 (5) |
Y1—C1—C6—C8 | 81.3 (5) | C21—C20—C23—C28 | −107.7 (5) |
C2—C1—C6—C9 | 52.3 (6) | C15—C20—C23—C24 | −48.2 (5) |
C5—C1—C6—C9 | −140.6 (4) | C22—C20—C23—C24 | −169.6 (4) |
Y1—C1—C6—C9 | −41.1 (5) | C21—C20—C23—C24 | 71.6 (5) |
C1—C6—C9—C10 | 87.5 (5) | C28—C23—C24—C25 | 2.1 (7) |
C7—C6—C9—C10 | −154.5 (4) | C20—C23—C24—C25 | −177.3 (5) |
C8—C6—C9—C10 | −35.5 (6) | C23—C24—C25—C26 | −1.1 (9) |
C1—C6—C9—C14 | −90.7 (5) | C24—C25—C26—C27 | −0.4 (8) |
C7—C6—C9—C14 | 27.3 (6) | C25—C26—C27—C28 | 0.8 (8) |
C8—C6—C9—C14 | 146.3 (4) | C24—C23—C28—C27 | −1.7 (6) |
C14—C9—C10—C11 | −0.3 (7) | C20—C23—C28—C27 | 177.7 (4) |
C6—C9—C10—C11 | −178.5 (4) | C26—C27—C28—C23 | 0.3 (7) |
C9—C10—C11—C12 | 0.0 (8) |
Symmetry code: (i) −x, −y, −z. |