Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768199012677/bs0009sup1.cif | |
Structure factor file (SHELXL table format) https://doi.org/10.1107/S0108768199012677/bs00091Bsup2.sft |
CCDC reference: 144348
Data collection: Bruker SMART; cell refinement: Bruker SMART; data reduction: Bruker SHELXTL; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Bruker SHELXTL; software used to prepare material for publication: Bruker SHELXTL.
{[Cs(C18H30P)]2.0.5(C7H8)} | Z = 4 |
Mr = 866.67 | F(000) = 1764 |
Triclinic, P1 | Dx = 1.379 Mg m−3 |
a = 14.6241 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 14.7393 (3) Å | Cell parameters from 8192 reflections |
c = 22.0720 (4) Å | θ = 2.0–25.0° |
α = 72.2117 (7)° | µ = 1.85 mm−1 |
β = 73.3659 (8)° | T = 173 K |
γ = 70.2953 (7)° | Block, yellow |
V = 4174.8 (2) Å3 | 0.25 × 0.25 × 0.20 mm |
Siemens P4/CCD area detector diffractometer | 14010 independent reflections |
Radiation source: fine-focus sealed tube | 12235 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.042 |
φ and ω scans | θmax = 25.0°, θmin = 1.5° |
Absorption correction: empirical (using intensity measurements) | h = −17→17 |
Tmin = 0.655, Tmax = 0.709 | k = −16→17 |
25526 measured reflections | l = −26→24 |
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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.149 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.17 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
14010 reflections | (Δ/σ)max = 0.002 |
800 parameters | Δρmax = 0.70 e Å−3 |
0 restraints | Δρmin = −0.83 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 | ||
Cs1 | 0.91459 (2) | 0.87298 (2) | −0.186408 (15) | 0.03716 (11) | |
Cs2 | 0.53824 (2) | 1.11187 (2) | −0.124000 (15) | 0.03565 (11) | |
Cs3 | 0.06400 (2) | 1.11812 (2) | −0.338633 (14) | 0.03208 (11) | |
Cs4 | 0.45865 (2) | 0.89457 (2) | −0.368427 (15) | 0.03522 (11) | |
P1 | 0.67376 (10) | 0.86080 (10) | −0.06741 (6) | 0.0336 (3) | |
H1 | 0.633 (5) | 0.814 (5) | −0.093 (4) | 0.09 (2)* | |
P2 | 0.78492 (10) | 1.12002 (10) | −0.24817 (7) | 0.0339 (3) | |
H2 | 0.761 (4) | 1.111 (4) | −0.304 (3) | 0.051 (16)* | |
P3 | 0.20183 (9) | 0.87909 (9) | −0.26236 (6) | 0.0330 (3) | |
H3 | 0.211 (4) | 0.910 (4) | −0.212 (3) | 0.041 (14)* | |
P4 | 0.31261 (10) | 1.12661 (10) | −0.44819 (6) | 0.0366 (3) | |
H4 | 0.354 (5) | 1.150 (4) | −0.413 (3) | 0.063 (19)* | |
C1 | 0.6662 (3) | 0.7834 (3) | 0.0155 (2) | 0.0236 (9) | |
C2 | 0.6139 (3) | 0.7061 (3) | 0.0419 (2) | 0.0236 (9) | |
C3 | 0.6119 (3) | 0.6536 (3) | 0.1053 (2) | 0.0247 (9) | |
H3A | 0.5773 | 0.6041 | 0.1211 | 0.030* | |
C4 | 0.6568 (3) | 0.6677 (3) | 0.1480 (2) | 0.0236 (9) | |
C5 | 0.7069 (3) | 0.7400 (3) | 0.1231 (2) | 0.0239 (9) | |
H5A | 0.7382 | 0.7520 | 0.1509 | 0.029* | |
C6 | 0.7140 (3) | 0.7968 (3) | 0.0589 (2) | 0.0246 (9) | |
C7 | 0.5561 (3) | 0.6811 (4) | 0.0036 (2) | 0.0317 (10) | |
C8 | 0.5042 (4) | 0.5982 (4) | 0.0450 (3) | 0.0454 (14) | |
H8A | 0.4581 | 0.6195 | 0.0833 | 0.068* | |
H8B | 0.5545 | 0.5371 | 0.0589 | 0.068* | |
H8C | 0.4676 | 0.5862 | 0.0187 | 0.068* | |
C9 | 0.6259 (4) | 0.6388 (5) | −0.0545 (3) | 0.0477 (14) | |
H9A | 0.6616 | 0.6867 | −0.0832 | 0.072* | |
H9B | 0.5867 | 0.6259 | −0.0788 | 0.072* | |
H9C | 0.6736 | 0.5768 | −0.0385 | 0.072* | |
C10 | 0.4700 (4) | 0.7702 (4) | −0.0159 (2) | 0.0402 (12) | |
H10A | 0.4958 | 0.8264 | −0.0424 | 0.060* | |
H10B | 0.4236 | 0.7881 | 0.0233 | 0.060* | |
H10C | 0.4354 | 0.7531 | −0.0411 | 0.060* | |
C11 | 0.6477 (3) | 0.6071 (3) | 0.2188 (2) | 0.0257 (9) | |
C12 | 0.7132 (4) | 0.6216 (5) | 0.2549 (2) | 0.0469 (14) | |
H12A | 0.7044 | 0.5813 | 0.2995 | 0.070* | |
H12B | 0.6952 | 0.6916 | 0.2557 | 0.070* | |
H12C | 0.7827 | 0.6012 | 0.2329 | 0.070* | |
C13 | 0.5402 (4) | 0.6398 (4) | 0.2551 (2) | 0.0472 (15) | |
H13A | 0.5336 | 0.6016 | 0.3003 | 0.071* | |
H13B | 0.4959 | 0.6282 | 0.2341 | 0.071* | |
H13C | 0.5224 | 0.7105 | 0.2541 | 0.071* | |
C14 | 0.6754 (5) | 0.4973 (4) | 0.2196 (3) | 0.0491 (14) | |
H14A | 0.6698 | 0.4585 | 0.2647 | 0.074* | |
H14B | 0.7439 | 0.4769 | 0.1958 | 0.074* | |
H14C | 0.6305 | 0.4861 | 0.1989 | 0.074* | |
C15 | 0.7776 (3) | 0.8731 (4) | 0.0395 (2) | 0.0305 (10) | |
C16 | 0.7151 (5) | 0.9794 (4) | 0.0190 (3) | 0.0520 (15) | |
H16A | 0.7566 | 1.0248 | 0.0073 | 0.078* | |
H16B | 0.6601 | 0.9960 | 0.0550 | 0.078* | |
H16C | 0.6887 | 0.9857 | −0.0186 | 0.078* | |
C17 | 0.8193 (4) | 0.8726 (4) | 0.0955 (3) | 0.0456 (14) | |
H17A | 0.8579 | 0.9211 | 0.0808 | 0.068* | |
H17B | 0.8622 | 0.8064 | 0.1102 | 0.068* | |
H17C | 0.7645 | 0.8899 | 0.1315 | 0.068* | |
C18 | 0.8688 (4) | 0.8416 (5) | −0.0142 (3) | 0.0456 (14) | |
H18A | 0.9095 | 0.8880 | −0.0270 | 0.068* | |
H18B | 0.8461 | 0.8423 | −0.0521 | 0.068* | |
H18C | 0.9085 | 0.7747 | 0.0026 | 0.068* | |
C19 | 0.8323 (3) | 1.2298 (3) | −0.2836 (2) | 0.0233 (9) | |
C20 | 0.8767 (3) | 1.2589 (3) | −0.2451 (2) | 0.0210 (8) | |
C21 | 0.9369 (3) | 1.3237 (3) | −0.2754 (2) | 0.0235 (9) | |
H21A | 0.9678 | 1.3398 | −0.2492 | 0.028* | |
C22 | 0.9535 (3) | 1.3653 (3) | −0.3418 (2) | 0.0210 (9) | |
C23 | 0.8981 (3) | 1.3483 (3) | −0.3767 (2) | 0.0221 (9) | |
H23A | 0.9016 | 1.3824 | −0.4211 | 0.027* | |
C24 | 0.8375 (3) | 1.2840 (3) | −0.3506 (2) | 0.0221 (9) | |
C25 | 0.8663 (4) | 1.2209 (4) | −0.1701 (2) | 0.0312 (10) | |
C26 | 0.7570 (4) | 1.2341 (5) | −0.1355 (3) | 0.0570 (17) | |
H26A | 0.7527 | 1.2096 | −0.0885 | 0.085* | |
H26B | 0.7277 | 1.1966 | −0.1508 | 0.085* | |
H26C | 0.7209 | 1.3044 | −0.1451 | 0.085* | |
C27 | 0.9051 (5) | 1.2796 (4) | −0.1412 (2) | 0.0492 (15) | |
H27A | 0.8972 | 1.2533 | −0.0941 | 0.074* | |
H27B | 0.8675 | 1.3495 | −0.1504 | 0.074* | |
H27C | 0.9755 | 1.2735 | −0.1607 | 0.074* | |
C28 | 0.9259 (5) | 1.1136 (4) | −0.1516 (3) | 0.0552 (16) | |
H28A | 0.9178 | 1.0921 | −0.1042 | 0.083* | |
H28B | 0.9962 | 1.1076 | −0.1714 | 0.083* | |
H28C | 0.9023 | 1.0719 | −0.1673 | 0.083* | |
C29 | 1.0218 (3) | 1.4333 (3) | −0.3750 (2) | 0.0225 (9) | |
C30 | 1.0957 (4) | 1.4192 (4) | −0.3327 (2) | 0.0334 (11) | |
H30A | 1.0589 | 1.4342 | −0.2906 | 0.050* | |
H30B | 1.1379 | 1.4640 | −0.3548 | 0.050* | |
H30C | 1.1371 | 1.3505 | −0.3259 | 0.050* | |
C31 | 1.0830 (3) | 1.4089 (4) | −0.4404 (2) | 0.0317 (10) | |
H31A | 1.0380 | 1.4173 | −0.4684 | 0.048* | |
H31B | 1.1245 | 1.3403 | −0.4328 | 0.048* | |
H31C | 1.1254 | 1.4537 | −0.4617 | 0.048* | |
C32 | 0.9586 (3) | 1.5409 (3) | −0.3862 (2) | 0.0298 (10) | |
H32A | 0.9116 | 1.5502 | −0.4129 | 0.045* | |
H32B | 1.0017 | 1.5847 | −0.4085 | 0.045* | |
H32C | 0.9221 | 1.5566 | −0.3442 | 0.045* | |
C33 | 0.7814 (3) | 1.2769 (3) | −0.3983 (2) | 0.0269 (10) | |
C34 | 0.7805 (4) | 1.3622 (4) | −0.4589 (2) | 0.0422 (13) | |
H34A | 0.7446 | 1.3547 | −0.4876 | 0.063* | |
H34B | 0.8488 | 1.3611 | −0.4819 | 0.063* | |
H34C | 0.7474 | 1.4253 | −0.4460 | 0.063* | |
C35 | 0.8331 (4) | 1.1803 (4) | −0.4224 (3) | 0.0483 (14) | |
H35A | 0.7971 | 1.1766 | −0.4525 | 0.072* | |
H35B | 0.8334 | 1.1232 | −0.3852 | 0.072* | |
H35C | 0.9015 | 1.1798 | −0.4449 | 0.072* | |
C36 | 0.6705 (3) | 1.2873 (4) | −0.3669 (2) | 0.0371 (12) | |
H36A | 0.6366 | 1.2826 | −0.3977 | 0.056* | |
H36B | 0.6402 | 1.3517 | −0.3554 | 0.056* | |
H36C | 0.6644 | 1.2343 | −0.3276 | 0.056* | |
C37 | 0.5719 (5) | 0.9600 (5) | −0.2349 (3) | 0.0547 (15) | |
H37A | 0.6386 | 0.9120 | −0.2439 | 0.066* | |
C38 | 0.5529 (5) | 1.0482 (5) | −0.2806 (3) | 0.0544 (16) | |
H38A | 0.6091 | 1.0612 | −0.3173 | 0.065* | |
C39 | 0.4575 (4) | 1.0972 (4) | −0.2912 (3) | 0.0455 (13) | |
H39A | 0.4434 | 1.1676 | −0.3167 | 0.055* | |
C40 | 0.3779 (4) | 1.0585 (4) | −0.2552 (2) | 0.0353 (11) | |
C41 | 0.3985 (4) | 0.9694 (4) | −0.2096 (2) | 0.0413 (12) | |
H41A | 0.3420 | 0.9504 | −0.1754 | 0.050* | |
C42 | 0.4944 (5) | 0.9207 (4) | −0.1993 (3) | 0.0483 (14) | |
H42A | 0.5064 | 0.8601 | −0.1676 | 0.058* | |
C43 | 0.2753 (4) | 1.1096 (4) | −0.2666 (3) | 0.0448 (13) | |
H43A | 0.2422 | 1.1576 | −0.2392 | 0.067* | |
H43B | 0.2380 | 1.0606 | −0.2556 | 0.067* | |
H43C | 0.2782 | 1.1443 | −0.3124 | 0.067* | |
C44 | 0.1579 (3) | 0.7685 (3) | −0.2231 (2) | 0.0226 (9) | |
C45 | 0.1219 (3) | 0.7285 (3) | −0.2608 (2) | 0.0214 (9) | |
C46 | 0.0636 (3) | 0.6620 (3) | −0.2288 (2) | 0.0212 (8) | |
H46A | 0.0387 | 0.6381 | −0.2544 | 0.025* | |
C47 | 0.0406 (3) | 0.6296 (3) | −0.1614 (2) | 0.0219 (9) | |
C48 | 0.0878 (3) | 0.6578 (3) | −0.1265 (2) | 0.0251 (9) | |
H48A | 0.0792 | 0.6311 | −0.0809 | 0.030* | |
C49 | 0.1467 (3) | 0.7225 (3) | −0.1543 (2) | 0.0226 (9) | |
C50 | 0.1407 (3) | 0.7570 (3) | −0.3364 (2) | 0.0288 (10) | |
C51 | 0.1069 (5) | 0.6913 (4) | −0.3630 (2) | 0.0469 (14) | |
H51A | 0.1197 | 0.7114 | −0.4106 | 0.070* | |
H51B | 0.0358 | 0.6988 | −0.3461 | 0.070* | |
H51C | 0.1438 | 0.6219 | −0.3493 | 0.070* | |
C52 | 0.2529 (4) | 0.7402 (5) | −0.3655 (3) | 0.0492 (15) | |
H52A | 0.2635 | 0.7586 | −0.4131 | 0.074* | |
H52B | 0.2875 | 0.6703 | −0.3513 | 0.074* | |
H52C | 0.2787 | 0.7812 | −0.3507 | 0.074* | |
C53 | 0.0833 (4) | 0.8635 (4) | −0.3632 (3) | 0.0455 (14) | |
H53A | 0.0977 | 0.8776 | −0.4108 | 0.068* | |
H53B | 0.1035 | 0.9096 | −0.3493 | 0.068* | |
H53C | 0.0120 | 0.8714 | −0.3468 | 0.068* | |
C54 | −0.0261 (3) | 0.5595 (3) | −0.1267 (2) | 0.0250 (9) | |
C55 | −0.0967 (4) | 0.5681 (4) | −0.1690 (3) | 0.0422 (13) | |
H55A | −0.1383 | 0.5229 | −0.1462 | 0.063* | |
H55B | −0.0580 | 0.5507 | −0.2102 | 0.063* | |
H55C | −0.1390 | 0.6363 | −0.1779 | 0.063* | |
C56 | −0.0903 (3) | 0.5863 (4) | −0.0631 (2) | 0.0352 (11) | |
H56A | −0.1321 | 0.5410 | −0.0417 | 0.053* | |
H56B | −0.1324 | 0.6545 | −0.0724 | 0.053* | |
H56C | −0.0474 | 0.5807 | −0.0344 | 0.053* | |
C57 | 0.0393 (4) | 0.4530 (4) | −0.1129 (3) | 0.0384 (12) | |
H57A | −0.0027 | 0.4080 | −0.0909 | 0.058* | |
H57B | 0.0835 | 0.4469 | −0.0850 | 0.058* | |
H57C | 0.0789 | 0.4359 | −0.1539 | 0.058* | |
C58 | 0.1990 (3) | 0.7387 (4) | −0.1083 (2) | 0.0322 (11) | |
C59 | 0.1491 (4) | 0.8410 (4) | −0.0901 (3) | 0.0497 (15) | |
H59A | 0.0783 | 0.8475 | −0.0718 | 0.075* | |
H59B | 0.1568 | 0.8941 | −0.1292 | 0.075* | |
H59C | 0.1806 | 0.8457 | −0.0580 | 0.075* | |
C60 | 0.3115 (3) | 0.7243 (4) | −0.1376 (2) | 0.0331 (11) | |
H60A | 0.3404 | 0.6595 | −0.1485 | 0.050* | |
H60B | 0.3444 | 0.7279 | −0.1058 | 0.050* | |
H60C | 0.3206 | 0.7766 | −0.1770 | 0.050* | |
C61 | 0.1956 (5) | 0.6615 (5) | −0.0430 (3) | 0.0532 (17) | |
H61A | 0.2261 | 0.5948 | −0.0509 | 0.080* | |
H61B | 0.1264 | 0.6675 | −0.0201 | 0.080* | |
H61C | 0.2320 | 0.6730 | −0.0163 | 0.080* | |
C62 | 0.3286 (3) | 1.2091 (3) | −0.5295 (2) | 0.0234 (9) | |
C63 | 0.2862 (3) | 1.2021 (3) | −0.5788 (2) | 0.0265 (9) | |
C64 | 0.2988 (3) | 1.2646 (3) | −0.6410 (2) | 0.0252 (9) | |
H64A | 0.2710 | 1.2577 | −0.6728 | 0.030* | |
C65 | 0.3492 (3) | 1.3354 (3) | −0.6583 (2) | 0.0251 (9) | |
C66 | 0.3893 (3) | 1.3428 (3) | −0.6109 (2) | 0.0264 (9) | |
H66A | 0.4242 | 1.3915 | −0.6219 | 0.032* | |
C67 | 0.3820 (3) | 1.2835 (3) | −0.5481 (2) | 0.0255 (9) | |
C68 | 0.2260 (4) | 1.1271 (4) | −0.5682 (3) | 0.0358 (11) | |
C69 | 0.2865 (5) | 1.0190 (4) | −0.5489 (3) | 0.0554 (16) | |
H69A | 0.3468 | 1.0057 | −0.5823 | 0.083* | |
H69B | 0.2466 | 0.9749 | −0.5450 | 0.083* | |
H69C | 0.3045 | 1.0072 | −0.5071 | 0.083* | |
C70 | 0.1283 (4) | 1.1533 (5) | −0.5168 (3) | 0.0511 (15) | |
H70A | 0.0897 | 1.1067 | −0.5097 | 0.077* | |
H70B | 0.0892 | 1.2209 | −0.5327 | 0.077* | |
H70C | 0.1449 | 1.1488 | −0.4758 | 0.077* | |
C71 | 0.1907 (4) | 1.1348 (5) | −0.6297 (3) | 0.0499 (15) | |
H71A | 0.2485 | 1.1192 | −0.6644 | 0.075* | |
H71B | 0.1498 | 1.2023 | −0.6439 | 0.075* | |
H71C | 0.1515 | 1.0878 | −0.6198 | 0.075* | |
C72 | 0.3635 (3) | 1.4023 (4) | −0.7277 (2) | 0.0299 (10) | |
C73 | 0.2966 (5) | 1.3989 (6) | −0.7674 (3) | 0.0643 (19) | |
H73A | 0.3082 | 1.4425 | −0.8107 | 0.096* | |
H73B | 0.2271 | 1.4211 | −0.7458 | 0.096* | |
H73C | 0.3110 | 1.3308 | −0.7716 | 0.096* | |
C74 | 0.4701 (4) | 1.3659 (5) | −0.7627 (3) | 0.0633 (19) | |
H74A | 0.4803 | 1.4078 | −0.8068 | 0.095* | |
H74B | 0.4833 | 1.2973 | −0.7651 | 0.095* | |
H74C | 0.5155 | 1.3694 | −0.7389 | 0.095* | |
C75 | 0.3410 (6) | 1.5083 (5) | −0.7236 (3) | 0.068 (2) | |
H75A | 0.3500 | 1.5506 | −0.7676 | 0.103* | |
H75B | 0.3862 | 1.5128 | −0.7000 | 0.103* | |
H75C | 0.2723 | 1.5303 | −0.7007 | 0.103* | |
C76 | 0.4344 (3) | 1.3023 (4) | −0.5027 (2) | 0.0282 (10) | |
C77 | 0.5183 (4) | 1.2092 (4) | −0.4826 (2) | 0.0392 (12) | |
H77A | 0.5507 | 1.2219 | −0.4540 | 0.059* | |
H77B | 0.5672 | 1.1934 | −0.5215 | 0.059* | |
H77C | 0.4902 | 1.1532 | −0.4594 | 0.059* | |
C78 | 0.3590 (4) | 1.3368 (4) | −0.4431 (2) | 0.0410 (12) | |
H78A | 0.3942 | 1.3480 | −0.4155 | 0.062* | |
H78B | 0.3251 | 1.2856 | −0.4181 | 0.062* | |
H78C | 0.3101 | 1.3985 | −0.4580 | 0.062* | |
C79 | 0.4866 (4) | 1.3865 (4) | −0.5365 (3) | 0.0435 (13) | |
H79A | 0.5183 | 1.3952 | −0.5058 | 0.065* | |
H79B | 0.4374 | 1.4484 | −0.5506 | 0.065* | |
H79C | 0.5371 | 1.3689 | −0.5744 | 0.065* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cs1 | 0.03140 (17) | 0.02770 (17) | 0.03594 (18) | −0.00039 (13) | 0.00625 (13) | −0.00522 (13) |
Cs2 | 0.02675 (17) | 0.03255 (18) | 0.03943 (19) | 0.00065 (13) | −0.00231 (13) | −0.01078 (14) |
Cs3 | 0.02394 (16) | 0.02736 (17) | 0.03519 (18) | −0.00266 (12) | 0.00235 (12) | −0.00632 (13) |
Cs4 | 0.02658 (17) | 0.03339 (18) | 0.03916 (19) | −0.00056 (13) | −0.00228 (13) | −0.01194 (14) |
P1 | 0.0336 (7) | 0.0399 (7) | 0.0246 (6) | −0.0114 (6) | −0.0081 (5) | −0.0001 (5) |
P2 | 0.0341 (6) | 0.0301 (7) | 0.0392 (7) | −0.0187 (6) | −0.0089 (5) | 0.0018 (5) |
P3 | 0.0351 (7) | 0.0286 (7) | 0.0390 (7) | −0.0182 (6) | −0.0116 (6) | 0.0012 (6) |
P4 | 0.0331 (7) | 0.0417 (7) | 0.0299 (6) | −0.0141 (6) | −0.0062 (5) | 0.0027 (6) |
C1 | 0.019 (2) | 0.025 (2) | 0.022 (2) | −0.0004 (17) | −0.0045 (16) | −0.0057 (18) |
C2 | 0.0165 (19) | 0.029 (2) | 0.026 (2) | −0.0013 (18) | −0.0038 (17) | −0.0126 (19) |
C3 | 0.0173 (19) | 0.027 (2) | 0.029 (2) | −0.0068 (17) | −0.0014 (17) | −0.0076 (19) |
C4 | 0.0174 (19) | 0.029 (2) | 0.022 (2) | −0.0033 (18) | 0.0000 (16) | −0.0093 (19) |
C5 | 0.0184 (19) | 0.029 (2) | 0.024 (2) | −0.0030 (17) | −0.0038 (16) | −0.0105 (18) |
C6 | 0.0148 (19) | 0.028 (2) | 0.030 (2) | −0.0061 (17) | 0.0014 (17) | −0.0104 (19) |
C7 | 0.026 (2) | 0.040 (3) | 0.033 (2) | −0.010 (2) | −0.0058 (19) | −0.014 (2) |
C8 | 0.055 (3) | 0.053 (3) | 0.046 (3) | −0.030 (3) | −0.016 (3) | −0.013 (3) |
C9 | 0.042 (3) | 0.067 (4) | 0.046 (3) | −0.008 (3) | −0.007 (2) | −0.039 (3) |
C10 | 0.028 (2) | 0.062 (4) | 0.037 (3) | −0.012 (2) | −0.013 (2) | −0.015 (3) |
C11 | 0.019 (2) | 0.028 (2) | 0.026 (2) | −0.0044 (18) | −0.0008 (17) | −0.0074 (19) |
C12 | 0.047 (3) | 0.073 (4) | 0.026 (2) | −0.027 (3) | −0.015 (2) | 0.000 (3) |
C13 | 0.029 (3) | 0.059 (4) | 0.030 (3) | −0.003 (2) | 0.001 (2) | 0.005 (3) |
C14 | 0.068 (4) | 0.035 (3) | 0.042 (3) | −0.009 (3) | −0.023 (3) | −0.002 (2) |
C15 | 0.027 (2) | 0.035 (3) | 0.032 (2) | −0.012 (2) | −0.0022 (19) | −0.011 (2) |
C16 | 0.061 (4) | 0.034 (3) | 0.068 (4) | −0.020 (3) | −0.018 (3) | −0.010 (3) |
C17 | 0.053 (3) | 0.053 (3) | 0.045 (3) | −0.033 (3) | −0.007 (3) | −0.012 (3) |
C18 | 0.031 (3) | 0.068 (4) | 0.042 (3) | −0.027 (3) | 0.005 (2) | −0.015 (3) |
C19 | 0.0143 (19) | 0.027 (2) | 0.025 (2) | −0.0039 (17) | 0.0008 (16) | −0.0079 (18) |
C20 | 0.0181 (19) | 0.020 (2) | 0.019 (2) | −0.0016 (16) | 0.0022 (16) | −0.0072 (17) |
C21 | 0.021 (2) | 0.029 (2) | 0.024 (2) | −0.0045 (18) | −0.0040 (17) | −0.0133 (18) |
C22 | 0.0171 (19) | 0.024 (2) | 0.025 (2) | −0.0092 (17) | −0.0013 (16) | −0.0086 (18) |
C23 | 0.022 (2) | 0.022 (2) | 0.022 (2) | −0.0053 (17) | −0.0068 (17) | −0.0030 (17) |
C24 | 0.0176 (19) | 0.026 (2) | 0.025 (2) | −0.0055 (17) | −0.0034 (16) | −0.0111 (18) |
C25 | 0.037 (3) | 0.034 (3) | 0.021 (2) | −0.013 (2) | −0.0010 (19) | −0.0028 (19) |
C26 | 0.049 (3) | 0.084 (5) | 0.028 (3) | −0.026 (3) | 0.011 (2) | −0.007 (3) |
C27 | 0.073 (4) | 0.059 (4) | 0.022 (2) | −0.032 (3) | −0.010 (2) | −0.003 (2) |
C28 | 0.085 (5) | 0.039 (3) | 0.042 (3) | −0.014 (3) | −0.029 (3) | 0.002 (3) |
C29 | 0.026 (2) | 0.021 (2) | 0.023 (2) | −0.0123 (18) | −0.0065 (17) | −0.0026 (17) |
C30 | 0.033 (2) | 0.038 (3) | 0.040 (3) | −0.021 (2) | −0.014 (2) | −0.006 (2) |
C31 | 0.025 (2) | 0.038 (3) | 0.032 (2) | −0.017 (2) | 0.0012 (19) | −0.005 (2) |
C32 | 0.028 (2) | 0.026 (2) | 0.037 (3) | −0.0120 (19) | −0.0015 (19) | −0.009 (2) |
C33 | 0.021 (2) | 0.039 (3) | 0.029 (2) | −0.0153 (19) | −0.0001 (18) | −0.015 (2) |
C34 | 0.042 (3) | 0.069 (4) | 0.027 (2) | −0.029 (3) | −0.008 (2) | −0.010 (2) |
C35 | 0.045 (3) | 0.059 (4) | 0.058 (3) | −0.021 (3) | −0.002 (3) | −0.038 (3) |
C36 | 0.019 (2) | 0.052 (3) | 0.045 (3) | −0.013 (2) | −0.008 (2) | −0.013 (2) |
C37 | 0.047 (3) | 0.070 (4) | 0.051 (3) | −0.010 (3) | −0.013 (3) | −0.022 (3) |
C38 | 0.052 (4) | 0.077 (4) | 0.050 (3) | −0.036 (3) | 0.004 (3) | −0.030 (3) |
C39 | 0.057 (3) | 0.048 (3) | 0.036 (3) | −0.028 (3) | 0.004 (2) | −0.014 (3) |
C40 | 0.050 (3) | 0.043 (3) | 0.023 (2) | −0.020 (2) | −0.005 (2) | −0.017 (2) |
C41 | 0.056 (3) | 0.040 (3) | 0.035 (3) | −0.022 (3) | −0.005 (2) | −0.012 (2) |
C42 | 0.067 (4) | 0.047 (3) | 0.032 (3) | −0.013 (3) | −0.015 (3) | −0.009 (2) |
C43 | 0.055 (3) | 0.050 (3) | 0.034 (3) | −0.022 (3) | −0.009 (2) | −0.007 (2) |
C44 | 0.0140 (18) | 0.019 (2) | 0.033 (2) | −0.0018 (16) | −0.0036 (17) | −0.0074 (18) |
C45 | 0.0198 (19) | 0.020 (2) | 0.023 (2) | −0.0060 (17) | −0.0007 (16) | −0.0054 (17) |
C46 | 0.0185 (19) | 0.023 (2) | 0.023 (2) | −0.0054 (17) | −0.0023 (16) | −0.0099 (18) |
C47 | 0.0171 (19) | 0.024 (2) | 0.023 (2) | −0.0064 (17) | 0.0001 (16) | −0.0062 (18) |
C48 | 0.021 (2) | 0.027 (2) | 0.025 (2) | −0.0053 (18) | −0.0019 (17) | −0.0085 (19) |
C49 | 0.0178 (19) | 0.024 (2) | 0.026 (2) | −0.0037 (17) | −0.0030 (17) | −0.0093 (18) |
C50 | 0.031 (2) | 0.032 (2) | 0.022 (2) | −0.012 (2) | 0.0007 (18) | −0.0074 (19) |
C51 | 0.080 (4) | 0.045 (3) | 0.025 (2) | −0.032 (3) | −0.002 (3) | −0.012 (2) |
C52 | 0.037 (3) | 0.060 (4) | 0.031 (3) | −0.011 (3) | 0.013 (2) | −0.005 (3) |
C53 | 0.062 (4) | 0.038 (3) | 0.044 (3) | −0.016 (3) | −0.030 (3) | 0.000 (2) |
C54 | 0.023 (2) | 0.028 (2) | 0.024 (2) | −0.0111 (19) | −0.0016 (17) | −0.0034 (18) |
C55 | 0.043 (3) | 0.055 (3) | 0.041 (3) | −0.035 (3) | −0.012 (2) | −0.001 (2) |
C56 | 0.029 (2) | 0.041 (3) | 0.036 (3) | −0.018 (2) | 0.008 (2) | −0.012 (2) |
C57 | 0.035 (3) | 0.027 (3) | 0.046 (3) | −0.007 (2) | 0.004 (2) | −0.010 (2) |
C58 | 0.027 (2) | 0.046 (3) | 0.031 (2) | −0.016 (2) | 0.0011 (19) | −0.020 (2) |
C59 | 0.032 (3) | 0.063 (4) | 0.068 (4) | −0.015 (3) | 0.002 (3) | −0.043 (3) |
C60 | 0.026 (2) | 0.041 (3) | 0.040 (3) | −0.012 (2) | −0.008 (2) | −0.015 (2) |
C61 | 0.059 (4) | 0.090 (5) | 0.029 (3) | −0.049 (4) | −0.010 (2) | −0.007 (3) |
C62 | 0.0160 (19) | 0.024 (2) | 0.025 (2) | 0.0016 (17) | −0.0013 (16) | −0.0084 (18) |
C63 | 0.0147 (19) | 0.027 (2) | 0.033 (2) | −0.0018 (17) | 0.0005 (17) | −0.009 (2) |
C64 | 0.019 (2) | 0.032 (2) | 0.028 (2) | −0.0053 (18) | −0.0048 (17) | −0.0129 (19) |
C65 | 0.021 (2) | 0.031 (2) | 0.022 (2) | −0.0060 (18) | −0.0026 (17) | −0.0073 (19) |
C66 | 0.018 (2) | 0.035 (2) | 0.025 (2) | −0.0081 (19) | −0.0015 (17) | −0.008 (2) |
C67 | 0.0148 (19) | 0.035 (2) | 0.026 (2) | −0.0029 (18) | 0.0000 (17) | −0.014 (2) |
C68 | 0.033 (2) | 0.037 (3) | 0.041 (3) | −0.016 (2) | −0.008 (2) | −0.006 (2) |
C69 | 0.057 (4) | 0.035 (3) | 0.078 (4) | −0.017 (3) | −0.022 (3) | −0.006 (3) |
C70 | 0.026 (3) | 0.068 (4) | 0.057 (4) | −0.023 (3) | 0.004 (2) | −0.011 (3) |
C71 | 0.043 (3) | 0.061 (4) | 0.064 (4) | −0.030 (3) | −0.011 (3) | −0.022 (3) |
C72 | 0.027 (2) | 0.041 (3) | 0.019 (2) | −0.012 (2) | −0.0038 (18) | −0.001 (2) |
C73 | 0.065 (4) | 0.105 (6) | 0.028 (3) | −0.042 (4) | −0.014 (3) | 0.001 (3) |
C74 | 0.046 (3) | 0.072 (4) | 0.041 (3) | −0.008 (3) | 0.005 (3) | 0.009 (3) |
C75 | 0.108 (6) | 0.043 (4) | 0.043 (4) | −0.015 (4) | −0.018 (4) | 0.001 (3) |
C76 | 0.027 (2) | 0.039 (3) | 0.026 (2) | −0.007 (2) | −0.0087 (18) | −0.016 (2) |
C77 | 0.026 (2) | 0.052 (3) | 0.038 (3) | −0.002 (2) | −0.012 (2) | −0.012 (2) |
C78 | 0.032 (3) | 0.058 (3) | 0.034 (3) | −0.002 (2) | −0.005 (2) | −0.025 (3) |
C79 | 0.040 (3) | 0.056 (3) | 0.047 (3) | −0.020 (3) | −0.016 (2) | −0.014 (3) |
Cs1—C44i | 3.332 (4) | C19—C20 | 1.434 (6) |
Cs1—C46i | 3.366 (4) | C19—C24 | 1.443 (6) |
Cs1—C45i | 3.370 (4) | C19—Cs3i | 3.282 (4) |
Cs1—C47i | 3.389 (4) | C20—C21 | 1.405 (6) |
Cs1—C48i | 3.488 (4) | C20—C25 | 1.557 (6) |
Cs1—C49i | 3.505 (4) | C20—Cs3i | 3.408 (4) |
Cs1—P2 | 3.5360 (13) | C21—C22 | 1.390 (6) |
Cs1—P1 | 3.7653 (13) | C21—Cs3i | 3.447 (4) |
Cs1—P3i | 4.0736 (12) | C22—C23 | 1.388 (6) |
Cs1—Cs3i | 4.7772 (4) | C22—C29 | 1.532 (5) |
Cs1—Cs2 | 5.4902 (4) | C22—Cs3i | 3.439 (4) |
Cs2—C2ii | 3.474 (4) | C23—C24 | 1.399 (6) |
Cs2—C1ii | 3.479 (4) | C23—Cs3i | 3.460 (4) |
Cs2—C3ii | 3.489 (4) | C24—C33 | 1.552 (6) |
Cs2—C6ii | 3.504 (4) | C24—Cs3i | 3.415 (4) |
Cs2—C5ii | 3.510 (4) | C25—C28 | 1.519 (7) |
Cs2—C4ii | 3.541 (4) | C25—C27 | 1.534 (7) |
Cs2—P1 | 3.5818 (14) | C25—C26 | 1.535 (7) |
Cs2—C37 | 3.629 (6) | C29—C32 | 1.527 (6) |
Cs2—C38 | 3.780 (6) | C29—C31 | 1.542 (6) |
Cs2—P2 | 3.8692 (13) | C29—C30 | 1.545 (6) |
Cs2—Cs2ii | 5.4810 (6) | C33—C34 | 1.530 (7) |
Cs3—C19iii | 3.282 (4) | C33—C36 | 1.546 (6) |
Cs3—C20iii | 3.408 (4) | C33—C35 | 1.547 (7) |
Cs3—C24iii | 3.415 (4) | C37—C42 | 1.375 (8) |
Cs3—C22iii | 3.439 (4) | C37—C38 | 1.378 (9) |
Cs3—C21iii | 3.447 (4) | C38—C39 | 1.389 (9) |
Cs3—C23iii | 3.460 (4) | C39—C40 | 1.397 (7) |
Cs3—P3 | 3.5832 (13) | C40—C41 | 1.389 (7) |
Cs3—P4 | 3.7643 (13) | C40—C43 | 1.491 (8) |
Cs3—C43 | 3.811 (6) | C41—C42 | 1.392 (8) |
Cs3—P2iii | 3.9920 (13) | C44—C45 | 1.442 (6) |
Cs3—Cs1iii | 4.7772 (4) | C44—C49 | 1.447 (6) |
Cs3—Cs4 | 5.5610 (4) | C44—Cs1iii | 3.332 (4) |
Cs4—C62iv | 3.461 (4) | C45—C46 | 1.407 (5) |
Cs4—C67iv | 3.476 (4) | C45—C50 | 1.557 (6) |
Cs4—C63iv | 3.500 (4) | C45—Cs1iii | 3.369 (4) |
Cs4—C66iv | 3.541 (5) | C46—C47 | 1.393 (6) |
Cs4—C64iv | 3.556 (4) | C46—Cs1iii | 3.366 (4) |
Cs4—P4 | 3.5925 (14) | C47—C48 | 1.391 (6) |
Cs4—C65iv | 3.611 (5) | C47—C54 | 1.541 (5) |
Cs4—C40 | 3.682 (5) | C47—Cs1iii | 3.389 (4) |
Cs4—C41 | 3.772 (5) | C48—C49 | 1.387 (6) |
Cs4—P3 | 3.8543 (12) | C48—Cs1iii | 3.488 (4) |
Cs4—C39 | 3.857 (5) | C49—C58 | 1.547 (6) |
Cs4—C77iv | 3.920 (5) | C49—Cs1iii | 3.505 (4) |
P1—H1 | 1.37 (8) | C50—C53 | 1.533 (7) |
P1—C1 | 1.831 (4) | C50—C51 | 1.536 (7) |
P2—H2 | 1.42 (6) | C50—C52 | 1.544 (6) |
P2—C19 | 1.839 (4) | C54—C57 | 1.527 (6) |
P2—Cs3i | 3.9920 (13) | C54—C55 | 1.531 (6) |
P3—H3 | 1.37 (5) | C54—C56 | 1.531 (6) |
P3—C44 | 1.828 (4) | C58—C61 | 1.539 (7) |
P3—Cs1iii | 4.0737 (12) | C58—C60 | 1.552 (6) |
P4—H4 | 1.29 (7) | C58—C59 | 1.557 (7) |
P4—C62 | 1.836 (4) | C62—C63 | 1.441 (6) |
C1—C6 | 1.426 (6) | C62—C67 | 1.449 (6) |
C1—C2 | 1.467 (6) | C62—Cs4iv | 3.460 (4) |
C1—Cs2ii | 3.479 (4) | C63—C64 | 1.401 (6) |
C2—C3 | 1.375 (6) | C63—C68 | 1.559 (6) |
C2—C7 | 1.541 (6) | C63—Cs4iv | 3.500 (4) |
C2—Cs2ii | 3.474 (4) | C64—C65 | 1.377 (6) |
C3—C4 | 1.390 (6) | C64—Cs4iv | 3.556 (4) |
C3—Cs2ii | 3.489 (4) | C65—C66 | 1.384 (6) |
C4—C5 | 1.383 (6) | C65—C72 | 1.547 (6) |
C4—C11 | 1.538 (6) | C65—Cs4iv | 3.611 (5) |
C4—Cs2ii | 3.541 (4) | C66—C67 | 1.390 (6) |
C5—C6 | 1.403 (6) | C66—Cs4iv | 3.541 (5) |
C5—Cs2ii | 3.510 (4) | C67—C76 | 1.558 (6) |
C6—C15 | 1.580 (6) | C67—Cs4iv | 3.476 (4) |
C6—Cs2ii | 3.504 (4) | C68—C69 | 1.535 (8) |
C7—C10 | 1.531 (7) | C68—C71 | 1.547 (8) |
C7—C9 | 1.545 (7) | C68—C70 | 1.563 (7) |
C7—C8 | 1.564 (6) | C72—C73 | 1.510 (7) |
C11—C12 | 1.507 (7) | C72—C75 | 1.510 (8) |
C11—C14 | 1.526 (7) | C72—C74 | 1.522 (7) |
C11—C13 | 1.532 (6) | C76—C77 | 1.546 (7) |
C15—C17 | 1.523 (7) | C76—C78 | 1.551 (6) |
C15—C16 | 1.528 (7) | C76—C79 | 1.557 (6) |
C15—C18 | 1.554 (7) | C77—Cs4iv | 3.919 (5) |
C44i—Cs1—C46i | 43.12 (10) | C40—Cs4—C77iv | 161.35 (11) |
C44i—Cs1—C45i | 24.85 (10) | C41—Cs4—C77iv | 169.10 (11) |
C46i—Cs1—C45i | 24.11 (9) | P3—Cs4—C77iv | 104.60 (7) |
C44i—Cs1—C47i | 50.81 (9) | C39—Cs4—C77iv | 152.78 (11) |
C46i—Cs1—C47i | 23.79 (10) | H1—P1—C1 | 99 (3) |
C45i—Cs1—C47i | 42.76 (9) | H1—P1—Cs2 | 99 (3) |
C44i—Cs1—C48i | 42.07 (10) | C1—P1—Cs2 | 129.32 (15) |
C46i—Cs1—C48i | 40.27 (10) | H1—P1—Cs1 | 104 (3) |
C45i—Cs1—C48i | 47.83 (10) | C1—P1—Cs1 | 123.61 (14) |
C47i—Cs1—C48i | 23.28 (10) | Cs2—P1—Cs1 | 96.68 (3) |
C44i—Cs1—C49i | 24.27 (10) | H2—P2—C19 | 100 (2) |
C46i—Cs1—C49i | 47.71 (10) | H2—P2—Cs1 | 101 (2) |
C45i—Cs1—C49i | 41.70 (10) | C19—P2—Cs1 | 128.76 (14) |
C47i—Cs1—C49i | 41.61 (9) | H2—P2—Cs2 | 100 (2) |
C48i—Cs1—C49i | 22.88 (9) | C19—P2—Cs2 | 125.18 (14) |
C44i—Cs1—P2 | 127.08 (7) | Cs1—P2—Cs2 | 95.60 (3) |
C46i—Cs1—P2 | 143.79 (7) | H2—P2—Cs3i | 93 (2) |
C45i—Cs1—P2 | 128.47 (7) | C19—P2—Cs3i | 54.40 (13) |
C47i—Cs1—P2 | 166.74 (8) | Cs1—P2—Cs3i | 78.52 (3) |
C48i—Cs1—P2 | 165.37 (7) | Cs2—P2—Cs3i | 166.36 (4) |
C49i—Cs1—P2 | 142.95 (7) | H3—P3—C44 | 105 (2) |
C44i—Cs1—P1 | 146.55 (7) | H3—P3—Cs3 | 95 (2) |
C46i—Cs1—P1 | 117.62 (7) | C44—P3—Cs3 | 127.41 (14) |
C45i—Cs1—P1 | 141.61 (7) | H3—P3—Cs4 | 96 (2) |
C47i—Cs1—P1 | 100.52 (7) | C44—P3—Cs4 | 128.00 (14) |
C48i—Cs1—P1 | 104.61 (7) | Cs3—P3—Cs4 | 96.72 (3) |
C49i—Cs1—P1 | 123.32 (7) | H3—P3—Cs1iii | 95 (2) |
P2—Cs1—P1 | 84.91 (3) | C44—P3—Cs1iii | 53.63 (13) |
C44i—Cs1—P3i | 26.22 (7) | Cs3—P3—Cs1iii | 76.91 (2) |
C46i—Cs1—P3i | 66.35 (7) | Cs4—P3—Cs1iii | 168.03 (4) |
C45i—Cs1—P3i | 43.32 (7) | H4—P4—C62 | 108 (3) |
C47i—Cs1—P3i | 77.02 (7) | H4—P4—Cs4 | 75 (3) |
C48i—Cs1—P3i | 66.09 (7) | C62—P4—Cs4 | 134.98 (14) |
C49i—Cs1—P3i | 44.33 (7) | H4—P4—Cs3 | 102 (3) |
P2—Cs1—P3i | 101.55 (3) | C62—P4—Cs3 | 123.79 (14) |
P1—Cs1—P3i | 161.69 (3) | Cs4—P4—Cs3 | 98.18 (3) |
C44i—Cs1—Cs3i | 72.10 (7) | C6—C1—C2 | 115.8 (4) |
C46i—Cs1—Cs3i | 102.53 (7) | C6—C1—P1 | 119.5 (3) |
C45i—Cs1—Cs3i | 79.26 (7) | C2—C1—P1 | 124.6 (3) |
C47i—Cs1—Cs3i | 120.93 (6) | C6—C1—Cs2ii | 79.2 (2) |
C48i—Cs1—Cs3i | 113.02 (7) | C2—C1—Cs2ii | 77.6 (2) |
C49i—Cs1—Cs3i | 90.82 (7) | P1—C1—Cs2ii | 112.43 (18) |
P2—Cs1—Cs3i | 54.98 (2) | C3—C2—C1 | 119.5 (4) |
P1—Cs1—Cs3i | 138.53 (2) | C3—C2—C7 | 116.3 (4) |
P3i—Cs1—Cs3i | 46.935 (18) | C1—C2—C7 | 124.1 (4) |
C44i—Cs1—Cs2 | 167.75 (7) | C3—C2—Cs2ii | 79.2 (3) |
C46i—Cs1—Cs2 | 149.08 (7) | C1—C2—Cs2ii | 78.0 (2) |
C45i—Cs1—Cs2 | 163.89 (7) | C7—C2—Cs2ii | 111.1 (3) |
C47i—Cs1—Cs2 | 139.89 (6) | C2—C3—C4 | 124.7 (4) |
C48i—Cs1—Cs2 | 143.50 (7) | C2—C3—Cs2ii | 78.0 (3) |
C49i—Cs1—Cs2 | 154.18 (7) | C4—C3—Cs2ii | 80.7 (3) |
P2—Cs1—Cs2 | 44.54 (2) | C5—C4—C3 | 115.8 (4) |
P1—Cs1—Cs2 | 40.39 (2) | C5—C4—C11 | 123.4 (4) |
P3i—Cs1—Cs2 | 142.568 (19) | C3—C4—C11 | 120.8 (4) |
Cs3i—Cs1—Cs2 | 98.732 (7) | C5—C4—Cs2ii | 77.4 (3) |
C2ii—Cs2—C1ii | 24.36 (10) | C3—C4—Cs2ii | 76.5 (3) |
C2ii—Cs2—C3ii | 22.77 (10) | C11—C4—Cs2ii | 113.8 (3) |
C1ii—Cs2—C3ii | 41.27 (9) | C4—C5—C6 | 123.7 (4) |
C2ii—Cs2—C6ii | 41.14 (10) | C4—C5—Cs2ii | 79.9 (2) |
C1ii—Cs2—C6ii | 23.57 (10) | C6—C5—Cs2ii | 78.2 (2) |
C3ii—Cs2—C6ii | 46.63 (10) | C5—C6—C1 | 120.4 (4) |
C2ii—Cs2—C5ii | 46.86 (10) | C5—C6—C15 | 115.6 (4) |
C1ii—Cs2—C5ii | 41.12 (10) | C1—C6—C15 | 124.0 (4) |
C3ii—Cs2—C5ii | 39.21 (10) | C5—C6—Cs2ii | 78.7 (2) |
C6ii—Cs2—C5ii | 23.07 (10) | C1—C6—Cs2ii | 77.2 (2) |
C2ii—Cs2—C4ii | 40.86 (10) | C15—C6—Cs2ii | 115.2 (3) |
C1ii—Cs2—C4ii | 48.66 (10) | C10—C7—C2 | 110.9 (4) |
C3ii—Cs2—C4ii | 22.79 (10) | C10—C7—C9 | 113.2 (4) |
C6ii—Cs2—C4ii | 40.81 (10) | C2—C7—C9 | 111.5 (4) |
C5ii—Cs2—C4ii | 22.61 (9) | C10—C7—C8 | 103.7 (4) |
C2ii—Cs2—P1 | 131.81 (8) | C2—C7—C8 | 112.8 (4) |
C1ii—Cs2—P1 | 117.28 (7) | C9—C7—C8 | 104.3 (4) |
C3ii—Cs2—P1 | 154.46 (8) | C12—C11—C14 | 108.5 (4) |
C6ii—Cs2—P1 | 121.77 (7) | C12—C11—C13 | 107.5 (4) |
C5ii—Cs2—P1 | 140.38 (7) | C14—C11—C13 | 109.7 (4) |
C4ii—Cs2—P1 | 162.41 (7) | C12—C11—C4 | 113.1 (4) |
C2ii—Cs2—C37 | 149.38 (12) | C14—C11—C4 | 109.2 (4) |
C1ii—Cs2—C37 | 133.18 (12) | C13—C11—C4 | 108.8 (4) |
C3ii—Cs2—C37 | 134.49 (13) | C17—C15—C16 | 105.3 (4) |
C6ii—Cs2—C37 | 110.94 (12) | C17—C15—C18 | 106.1 (4) |
C5ii—Cs2—C37 | 102.55 (12) | C16—C15—C18 | 113.0 (4) |
C4ii—Cs2—C37 | 112.08 (13) | C17—C15—C6 | 113.0 (4) |
P1—Cs2—C37 | 68.36 (11) | C16—C15—C6 | 111.4 (4) |
C2ii—Cs2—C38 | 135.72 (13) | C18—C15—C6 | 108.1 (4) |
C1ii—Cs2—C38 | 130.38 (12) | C20—C19—C24 | 116.5 (4) |
C3ii—Cs2—C38 | 115.93 (13) | C20—C19—P2 | 118.9 (3) |
C6ii—Cs2—C38 | 106.92 (12) | C24—C19—P2 | 124.3 (3) |
C5ii—Cs2—C38 | 91.56 (13) | C20—C19—Cs3i | 82.6 (2) |
C4ii—Cs2—C38 | 95.05 (13) | C24—C19—Cs3i | 82.8 (2) |
P1—Cs2—C38 | 88.51 (11) | P2—C19—Cs3i | 98.49 (17) |
C37—Cs2—C38 | 21.31 (14) | C21—C20—C19 | 119.7 (4) |
C2ii—Cs2—P2 | 126.84 (7) | C21—C20—C25 | 115.6 (4) |
C1ii—Cs2—P2 | 151.18 (7) | C19—C20—C25 | 124.6 (4) |
C3ii—Cs2—P2 | 112.89 (7) | C21—C20—Cs3i | 79.7 (2) |
C6ii—Cs2—P2 | 155.03 (7) | C19—C20—Cs3i | 72.7 (2) |
C5ii—Cs2—P2 | 132.69 (7) | C25—C20—Cs3i | 116.8 (3) |
C4ii—Cs2—P2 | 114.40 (7) | C22—C21—C20 | 123.3 (4) |
P1—Cs2—P2 | 82.79 (3) | C22—C21—Cs3i | 78.0 (3) |
C37—Cs2—P2 | 71.80 (10) | C20—C21—Cs3i | 76.6 (2) |
C38—Cs2—P2 | 66.12 (9) | C23—C22—C21 | 116.0 (4) |
C2ii—Cs2—Cs2ii | 79.05 (7) | C23—C22—C29 | 120.7 (4) |
C1ii—Cs2—Cs2ii | 62.43 (7) | C21—C22—C29 | 123.1 (4) |
C3ii—Cs2—Cs2ii | 101.32 (7) | C23—C22—Cs3i | 79.3 (3) |
C6ii—Cs2—Cs2ii | 72.70 (7) | C21—C22—Cs3i | 78.7 (3) |
C5ii—Cs2—Cs2ii | 95.69 (7) | C29—C22—Cs3i | 115.3 (3) |
C4ii—Cs2—Cs2ii | 110.55 (7) | C22—C23—C24 | 124.0 (4) |
P1—Cs2—Cs2ii | 54.95 (2) | C22—C23—Cs3i | 77.5 (3) |
C37—Cs2—Cs2ii | 107.54 (10) | C24—C23—Cs3i | 76.5 (2) |
C38—Cs2—Cs2ii | 127.42 (9) | C23—C24—C19 | 119.1 (4) |
P2—Cs2—Cs2ii | 131.30 (2) | C23—C24—C33 | 115.3 (4) |
C2ii—Cs2—Cs1 | 146.53 (7) | C19—C24—C33 | 125.5 (4) |
C1ii—Cs2—Cs1 | 153.19 (7) | C23—C24—Cs3i | 80.1 (2) |
C3ii—Cs2—Cs1 | 147.66 (7) | C19—C24—Cs3i | 72.4 (2) |
C6ii—Cs2—Cs1 | 164.46 (7) | C33—C24—Cs3i | 117.7 (3) |
C5ii—Cs2—Cs1 | 165.18 (7) | C28—C25—C27 | 105.9 (5) |
C4ii—Cs2—Cs1 | 154.19 (7) | C28—C25—C26 | 110.6 (4) |
P1—Cs2—Cs1 | 42.93 (2) | C27—C25—C26 | 105.0 (5) |
C37—Cs2—Cs1 | 63.94 (10) | C28—C25—C20 | 111.6 (4) |
C38—Cs2—Cs1 | 73.68 (10) | C27—C25—C20 | 112.2 (4) |
P2—Cs2—Cs1 | 39.87 (2) | C26—C25—C20 | 111.2 (4) |
Cs2ii—Cs2—Cs1 | 94.405 (8) | C32—C29—C22 | 109.0 (3) |
C19iii—Cs3—C20iii | 24.65 (10) | C32—C29—C31 | 109.9 (4) |
C19iii—Cs3—C24iii | 24.79 (10) | C22—C29—C31 | 110.0 (3) |
C20iii—Cs3—C24iii | 42.01 (10) | C32—C29—C30 | 109.1 (4) |
C19iii—Cs3—C22iii | 50.69 (10) | C22—C29—C30 | 111.2 (3) |
C20iii—Cs3—C22iii | 42.10 (9) | C31—C29—C30 | 107.6 (4) |
C24iii—Cs3—C22iii | 42.08 (9) | C34—C33—C36 | 104.2 (4) |
C19iii—Cs3—C21iii | 42.71 (10) | C34—C33—C35 | 106.5 (4) |
C20iii—Cs3—C21iii | 23.65 (9) | C36—C33—C35 | 112.8 (4) |
C24iii—Cs3—C21iii | 47.90 (10) | C34—C33—C24 | 112.3 (4) |
C22iii—Cs3—C21iii | 23.28 (10) | C36—C33—C24 | 110.8 (4) |
C19iii—Cs3—C23iii | 42.53 (10) | C35—C33—C24 | 110.2 (4) |
C20iii—Cs3—C23iii | 47.64 (10) | C42—C37—C38 | 118.9 (6) |
C24iii—Cs3—C23iii | 23.47 (9) | C42—C37—Cs2 | 94.3 (4) |
C22iii—Cs3—C23iii | 23.21 (10) | C38—C37—Cs2 | 85.6 (4) |
C21iii—Cs3—C23iii | 39.88 (10) | C37—C38—C39 | 121.1 (5) |
C19iii—Cs3—P3 | 125.53 (8) | C37—C38—Cs2 | 73.1 (4) |
C20iii—Cs3—P3 | 119.28 (7) | C39—C38—Cs2 | 101.0 (4) |
C24iii—Cs3—P3 | 147.70 (7) | C38—C39—C40 | 120.6 (5) |
C22iii—Cs3—P3 | 150.11 (7) | C38—C39—Cs4 | 91.6 (4) |
C21iii—Cs3—P3 | 129.38 (7) | C40—C39—Cs4 | 72.3 (3) |
C23iii—Cs3—P3 | 166.84 (7) | C41—C40—C39 | 117.5 (5) |
C19iii—Cs3—P4 | 150.34 (8) | C41—C40—C43 | 121.3 (4) |
C20iii—Cs3—P4 | 138.94 (7) | C39—C40—C43 | 121.2 (5) |
C24iii—Cs3—P4 | 128.72 (7) | C41—C40—Cs4 | 82.9 (3) |
C22iii—Cs3—P4 | 101.13 (7) | C39—C40—Cs4 | 86.5 (3) |
C21iii—Cs3—P4 | 115.39 (7) | C43—C40—Cs4 | 98.8 (3) |
C23iii—Cs3—P4 | 108.06 (7) | C40—C41—C42 | 121.5 (5) |
P3—Cs3—P4 | 83.16 (3) | C40—C41—Cs4 | 75.6 (3) |
C19iii—Cs3—C43 | 121.87 (12) | C42—C41—Cs4 | 91.8 (3) |
C20iii—Cs3—C43 | 97.32 (11) | C37—C42—C41 | 120.3 (5) |
C24iii—Cs3—C43 | 132.65 (11) | C40—C43—Cs3 | 147.9 (4) |
C22iii—Cs3—C43 | 93.15 (11) | C45—C44—C49 | 116.0 (3) |
C21iii—Cs3—C43 | 85.03 (11) | C45—C44—P3 | 119.0 (3) |
C23iii—Cs3—C43 | 116.04 (11) | C49—C44—P3 | 124.8 (3) |
P3—Cs3—C43 | 62.90 (9) | C45—C44—Cs1iii | 79.0 (2) |
P4—Cs3—C43 | 60.71 (8) | C49—C44—Cs1iii | 84.6 (2) |
C19iii—Cs3—P2iii | 27.11 (8) | P3—C44—Cs1iii | 100.15 (16) |
C20iii—Cs3—P2iii | 44.02 (7) | C46—C45—C44 | 119.5 (4) |
C24iii—Cs3—P2iii | 45.42 (7) | C46—C45—C50 | 116.7 (4) |
C22iii—Cs3—P2iii | 77.77 (7) | C44—C45—C50 | 123.7 (3) |
C21iii—Cs3—P2iii | 66.72 (7) | C46—C45—Cs1iii | 77.8 (2) |
C23iii—Cs3—P2iii | 67.52 (7) | C44—C45—Cs1iii | 76.1 (2) |
P3—Cs3—P2iii | 102.29 (3) | C50—C45—Cs1iii | 114.9 (3) |
P4—Cs3—P2iii | 171.00 (3) | C47—C46—C45 | 123.3 (4) |
C43—Cs3—P2iii | 128.12 (8) | C47—C46—Cs1iii | 79.0 (3) |
C19iii—Cs3—Cs1iii | 72.24 (7) | C45—C46—Cs1iii | 78.1 (2) |
C20iii—Cs3—Cs1iii | 78.81 (7) | C48—C47—C46 | 116.1 (4) |
C24iii—Cs3—Cs1iii | 91.64 (7) | C48—C47—C54 | 120.9 (4) |
C22iii—Cs3—Cs1iii | 120.25 (6) | C46—C47—C54 | 122.8 (4) |
C21iii—Cs3—Cs1iii | 101.40 (7) | C48—C47—Cs1iii | 82.3 (3) |
C23iii—Cs3—Cs1iii | 114.00 (7) | C46—C47—Cs1iii | 77.2 (2) |
P3—Cs3—Cs1iii | 56.157 (19) | C54—C47—Cs1iii | 113.8 (3) |
P4—Cs3—Cs1iii | 137.39 (2) | C49—C48—C47 | 123.9 (4) |
C43—Cs3—Cs1iii | 104.42 (8) | C49—C48—Cs1iii | 79.3 (3) |
P2iii—Cs3—Cs1iii | 46.500 (19) | C47—C48—Cs1iii | 74.4 (3) |
C19iii—Cs3—Cs4 | 166.16 (8) | C48—C49—C44 | 119.8 (4) |
C20iii—Cs3—Cs4 | 144.81 (7) | C48—C49—C58 | 116.1 (4) |
C24iii—Cs3—Cs4 | 168.33 (7) | C44—C49—C58 | 124.0 (4) |
C22iii—Cs3—Cs4 | 132.30 (6) | C48—C49—Cs1iii | 77.9 (2) |
C21iii—Cs3—Cs4 | 132.80 (7) | C44—C49—Cs1iii | 71.2 (2) |
C23iii—Cs3—Cs4 | 146.76 (7) | C58—C49—Cs1iii | 123.5 (3) |
P3—Cs3—Cs4 | 43.499 (19) | C53—C50—C51 | 105.4 (4) |
P4—Cs3—Cs4 | 39.75 (2) | C53—C50—C52 | 110.6 (4) |
C43—Cs3—Cs4 | 48.68 (9) | C51—C50—C52 | 105.6 (4) |
P2iii—Cs3—Cs4 | 145.61 (2) | C53—C50—C45 | 112.7 (4) |
Cs1iii—Cs3—Cs4 | 99.122 (7) | C51—C50—C45 | 111.7 (3) |
C62iv—Cs4—C67iv | 24.11 (10) | C52—C50—C45 | 110.4 (4) |
C62iv—Cs4—C63iv | 23.89 (11) | C57—C54—C55 | 109.2 (4) |
C67iv—Cs4—C63iv | 41.23 (10) | C57—C54—C56 | 110.0 (4) |
C62iv—Cs4—C66iv | 40.95 (9) | C55—C54—C56 | 107.2 (4) |
C67iv—Cs4—C66iv | 22.83 (10) | C57—C54—C47 | 109.0 (4) |
C63iv—Cs4—C66iv | 46.34 (10) | C55—C54—C47 | 110.8 (4) |
C62iv—Cs4—C64iv | 41.04 (10) | C56—C54—C47 | 110.6 (4) |
C67iv—Cs4—C64iv | 46.67 (10) | C61—C58—C49 | 112.5 (4) |
C63iv—Cs4—C64iv | 22.88 (10) | C61—C58—C60 | 104.1 (4) |
C66iv—Cs4—C64iv | 38.68 (10) | C49—C58—C60 | 110.8 (4) |
C62iv—Cs4—P4 | 113.41 (7) | C61—C58—C59 | 105.2 (5) |
C67iv—Cs4—P4 | 122.42 (8) | C49—C58—C59 | 112.2 (4) |
C63iv—Cs4—P4 | 124.29 (7) | C60—C58—C59 | 111.7 (4) |
C66iv—Cs4—P4 | 143.78 (8) | C63—C62—C67 | 116.4 (4) |
C64iv—Cs4—P4 | 146.25 (7) | C63—C62—P4 | 119.9 (3) |
C62iv—Cs4—C65iv | 48.00 (10) | C67—C62—P4 | 123.7 (3) |
C67iv—Cs4—C65iv | 40.42 (10) | C63—C62—Cs4iv | 79.6 (2) |
C63iv—Cs4—C65iv | 40.18 (10) | C67—C62—Cs4iv | 78.5 (2) |
C66iv—Cs4—C65iv | 22.28 (10) | P4—C62—Cs4iv | 111.40 (17) |
C64iv—Cs4—C65iv | 22.13 (9) | C64—C63—C62 | 120.0 (4) |
P4—Cs4—C65iv | 161.32 (7) | C64—C63—C68 | 116.0 (4) |
C62iv—Cs4—C40 | 139.53 (11) | C62—C63—C68 | 124.0 (4) |
C67iv—Cs4—C40 | 157.52 (11) | C64—C63—Cs4iv | 80.8 (2) |
C63iv—Cs4—C40 | 117.92 (11) | C62—C63—Cs4iv | 76.5 (2) |
C66iv—Cs4—C40 | 142.04 (11) | C68—C63—Cs4iv | 112.8 (3) |
C64iv—Cs4—C40 | 110.96 (11) | C65—C64—C63 | 123.4 (4) |
P4—Cs4—C40 | 73.92 (9) | C65—C64—Cs4iv | 81.2 (3) |
C65iv—Cs4—C40 | 120.46 (11) | C63—C64—Cs4iv | 76.3 (2) |
C62iv—Cs4—C41 | 136.16 (11) | C64—C65—C66 | 116.8 (4) |
C67iv—Cs4—C41 | 142.38 (12) | C64—C65—C72 | 122.3 (4) |
C63iv—Cs4—C41 | 112.27 (12) | C66—C65—C72 | 121.0 (4) |
C66iv—Cs4—C41 | 122.13 (11) | C64—C65—Cs4iv | 76.7 (3) |
C64iv—Cs4—C41 | 98.13 (11) | C66—C65—Cs4iv | 76.0 (3) |
P4—Cs4—C41 | 94.07 (9) | C72—C65—Cs4iv | 115.4 (3) |
C65iv—Cs4—C41 | 102.09 (11) | C65—C66—C67 | 124.2 (4) |
C40—Cs4—C41 | 21.44 (11) | C65—C66—Cs4iv | 81.7 (3) |
C62iv—Cs4—P3 | 148.28 (7) | C67—C66—Cs4iv | 76.0 (3) |
C67iv—Cs4—P3 | 124.19 (7) | C66—C67—C62 | 119.3 (4) |
C63iv—Cs4—P3 | 153.59 (7) | C66—C67—C76 | 116.0 (4) |
C66iv—Cs4—P3 | 110.82 (7) | C62—C67—C76 | 124.7 (4) |
C64iv—Cs4—P3 | 131.84 (7) | C66—C67—Cs4iv | 81.2 (3) |
P4—Cs4—P3 | 81.77 (3) | C62—C67—Cs4iv | 77.3 (2) |
C65iv—Cs4—P3 | 113.45 (7) | C76—C67—Cs4iv | 111.0 (3) |
C40—Cs4—P3 | 70.06 (8) | C69—C68—C71 | 105.5 (5) |
C41—Cs4—P3 | 65.12 (8) | C69—C68—C63 | 112.7 (4) |
C62iv—Cs4—C39 | 119.79 (11) | C71—C68—C63 | 113.0 (4) |
C67iv—Cs4—C39 | 141.91 (11) | C69—C68—C70 | 112.1 (4) |
C63iv—Cs4—C39 | 100.73 (11) | C71—C68—C70 | 104.7 (4) |
C66iv—Cs4—C39 | 138.03 (12) | C63—C68—C70 | 108.7 (4) |
C64iv—Cs4—C39 | 100.20 (12) | C73—C72—C75 | 108.1 (5) |
P4—Cs4—C39 | 72.27 (10) | C73—C72—C74 | 107.4 (5) |
C65iv—Cs4—C39 | 116.33 (12) | C75—C72—C74 | 110.6 (5) |
C40—Cs4—C39 | 21.19 (10) | C73—C72—C65 | 112.6 (4) |
C41—Cs4—C39 | 36.36 (11) | C75—C72—C65 | 109.5 (4) |
P3—Cs4—C39 | 90.91 (8) | C74—C72—C65 | 108.6 (4) |
C62iv—Cs4—C77iv | 51.43 (10) | C77—C76—C78 | 112.2 (4) |
C67iv—Cs4—C77iv | 39.71 (10) | C77—C76—C79 | 105.0 (4) |
C63iv—Cs4—C77iv | 75.10 (10) | C78—C76—C79 | 104.9 (4) |
C66iv—Cs4—C77iv | 56.56 (10) | C77—C76—C67 | 110.2 (4) |
C64iv—Cs4—C77iv | 86.12 (10) | C78—C76—C67 | 111.4 (4) |
P4—Cs4—C77iv | 87.73 (8) | C79—C76—C67 | 113.0 (4) |
C65iv—Cs4—C77iv | 78.18 (10) | C76—C77—Cs4iv | 93.0 (3) |
Symmetry codes: (i) x+1, y, z; (ii) −x+1, −y+2, −z; (iii) x−1, y, z; (iv) −x+1, −y+2, −z−1. |
Subscribe to Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- Purchase subscription
- Reduced-price subscriptions
- If you have already subscribed, you may need to register