Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680602722X/lh2136sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680602722X/lh2136Isup2.hkl |
CCDC reference: 618282
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.006 Å Some non-H atoms missing
- R factor = 0.049
- wR factor = 0.131
- Data-to-parameter ratio = 20.4
checkCIF/PLATON results
No syntax errors found
Alert level A ABSMU01_ALERT_1_A The ratio of given/expected absorption coefficient lies outside the range 0.90 <> 1.10 Calculated value of mu = 1.147 Value of mu given = 0.573 CHEMW01_ALERT_1_A The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.90 <> 1.10 Calculated formula weight = 1533.6284 Formula weight given = 766.7600
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.652 0.795 Tmin(prime) and Tmax expected: 0.746 0.795 RR(prime) = 0.874 Please check that your absorption correction is appropriate. CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.563 Test value = 1.275 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.87 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.54 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 1.56 e/A PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.42 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.85 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Al1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Al2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C1 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C73 H62 Al2 Cl10 P6 Atom count from _chemical_formula_moiety:C36.5 H31 Al1 Cl5 P3 FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C73 H62 Al2 Cl10 P6 Atom count from the _atom_site data: C36.5 H31 Al1 Cl5 P3 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C73 H62 Al2 Cl10 P6 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 584.00 292.00 292.00 H 496.00 248.00 248.00 Al 16.00 8.00 8.00 Cl 80.00 40.00 40.00 P 48.00 24.00 24.00 REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 16737 Count of symmetry unique reflns 8669 Completeness (_total/calc) 193.07% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 8068 Fraction of Friedel pairs measured 0.931 Are heavy atom types Z>Si present yes
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1997); cell refinement: SAINT-Plus (Bruker, 1997); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL, PLATON (Spek, 2003) and WinGX (Farrugia, 1999).
(C36H30P3)[AlCl4]·0.5CH2Cl2 | Dx = 1.381 Mg m−3 |
Mr = 766.76 | Melting point: 78 K |
Orthorhombic, Pna21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2n | Cell parameters from 7634 reflections |
a = 33.283 (5) Å | θ = 1.2–27.5° |
b = 9.2443 (13) Å | µ = 0.57 mm−1 |
c = 23.979 (4) Å | T = 173 K |
V = 7378 (2) Å3 | Prism, colourless |
Z = 8 | 0.50 × 0.40 × 0.40 mm |
F(000) = 3144 |
Bruker SMART CCD area-detector diffractometer | 16737 independent reflections |
Radiation source: fine-focus sealed tube | 14199 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.043 |
φ and ω scans | θmax = 27.5°, θmin = 1.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −42→43 |
Tmin = 0.652, Tmax = 0.795 | k = −11→12 |
79631 measured reflections | l = −31→30 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.049 | H-atom parameters constrained |
wR(F2) = 0.131 | w = 1/[σ2(Fo2) + (0.0795P)2 + 1.5731P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
16737 reflections | Δρmax = 1.56 e Å−3 |
821 parameters | Δρmin = −0.62 e Å−3 |
2 restraints | Absolute structure: Flack (1983), 8081 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.01 (4) |
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 | ||
P1 | 0.11889 (2) | 0.16432 (9) | 0.38841 (4) | 0.02138 (17) | |
P2 | 0.17365 (2) | 0.27356 (9) | 0.36996 (4) | 0.02369 (17) | |
P3 | 0.18304 (2) | 0.21808 (9) | 0.28495 (3) | 0.02099 (17) | |
C11 | 0.10915 (10) | 0.2199 (4) | 0.45975 (14) | 0.0291 (7) | |
C12 | 0.07287 (13) | 0.1854 (7) | 0.48336 (19) | 0.0646 (17) | |
H12 | 0.0540 | 0.1295 | 0.4629 | 0.078* | |
C13 | 0.06347 (15) | 0.2312 (9) | 0.5368 (2) | 0.079 (2) | |
H13 | 0.0383 | 0.2060 | 0.5529 | 0.095* | |
C14 | 0.08979 (14) | 0.3111 (6) | 0.56577 (18) | 0.0615 (15) | |
H14 | 0.0829 | 0.3450 | 0.6019 | 0.074* | |
C15 | 0.12609 (15) | 0.3436 (7) | 0.5438 (2) | 0.0668 (16) | |
H15 | 0.1450 | 0.3970 | 0.5651 | 0.080* | |
C16 | 0.13567 (13) | 0.2988 (5) | 0.49000 (18) | 0.0497 (11) | |
H16 | 0.1610 | 0.3237 | 0.4744 | 0.060* | |
C21 | 0.07490 (10) | 0.2191 (4) | 0.34941 (14) | 0.0255 (7) | |
C22 | 0.04369 (10) | 0.1276 (4) | 0.33589 (15) | 0.0281 (7) | |
H22 | 0.0452 | 0.0280 | 0.3454 | 0.034* | |
C23 | 0.01015 (11) | 0.1800 (5) | 0.30851 (16) | 0.0350 (8) | |
H23 | −0.0112 | 0.1162 | 0.2993 | 0.042* | |
C24 | 0.00757 (11) | 0.3241 (5) | 0.29444 (17) | 0.0388 (9) | |
H24 | −0.0153 | 0.3596 | 0.2751 | 0.047* | |
C25 | 0.03860 (12) | 0.4172 (4) | 0.30868 (18) | 0.0393 (9) | |
H25 | 0.0366 | 0.5171 | 0.2998 | 0.047* | |
C26 | 0.07213 (11) | 0.3660 (4) | 0.33551 (16) | 0.0316 (8) | |
H26 | 0.0935 | 0.4300 | 0.3447 | 0.038* | |
C31 | 0.12372 (10) | −0.0305 (3) | 0.38793 (16) | 0.0268 (7) | |
C32 | 0.14233 (11) | −0.0946 (4) | 0.43384 (18) | 0.0363 (9) | |
H32 | 0.1484 | −0.0388 | 0.4660 | 0.044* | |
C33 | 0.15184 (12) | −0.2404 (4) | 0.4321 (2) | 0.0466 (11) | |
H33 | 0.1645 | −0.2846 | 0.4633 | 0.056* | |
C34 | 0.14311 (12) | −0.3212 (4) | 0.3859 (2) | 0.0509 (12) | |
H34 | 0.1500 | −0.4210 | 0.3852 | 0.061* | |
C35 | 0.12462 (12) | −0.2604 (4) | 0.3404 (2) | 0.0426 (11) | |
H35 | 0.1183 | −0.3177 | 0.3087 | 0.051* | |
C36 | 0.11504 (11) | −0.1117 (4) | 0.34136 (17) | 0.0312 (8) | |
H36 | 0.1026 | −0.0678 | 0.3100 | 0.037* | |
C41 | 0.22829 (10) | 0.3184 (3) | 0.26770 (15) | 0.0246 (7) | |
C42 | 0.25175 (11) | 0.3851 (4) | 0.30814 (16) | 0.0309 (8) | |
H42 | 0.2440 | 0.3814 | 0.3462 | 0.037* | |
C43 | 0.28662 (11) | 0.4573 (4) | 0.29272 (18) | 0.0377 (9) | |
H43 | 0.3029 | 0.5013 | 0.3205 | 0.045* | |
C44 | 0.29774 (12) | 0.4655 (5) | 0.23778 (19) | 0.0423 (10) | |
H44 | 0.3214 | 0.5165 | 0.2276 | 0.051* | |
C45 | 0.27468 (13) | 0.3999 (5) | 0.19727 (18) | 0.0460 (10) | |
H45 | 0.2825 | 0.4050 | 0.1592 | 0.055* | |
C46 | 0.23980 (12) | 0.3257 (4) | 0.21255 (16) | 0.0380 (9) | |
H46 | 0.2239 | 0.2801 | 0.1847 | 0.046* | |
C51 | 0.14425 (10) | 0.2805 (4) | 0.23838 (14) | 0.0274 (7) | |
C52 | 0.11341 (10) | 0.1903 (4) | 0.22058 (15) | 0.0320 (8) | |
H52 | 0.1141 | 0.0898 | 0.2288 | 0.038* | |
C53 | 0.08139 (11) | 0.2489 (6) | 0.19055 (16) | 0.0437 (11) | |
H53 | 0.0600 | 0.1880 | 0.1789 | 0.052* | |
C54 | 0.08052 (14) | 0.3910 (6) | 0.17785 (18) | 0.0529 (13) | |
H54 | 0.0587 | 0.4292 | 0.1570 | 0.063* | |
C55 | 0.11121 (14) | 0.4815 (5) | 0.19499 (18) | 0.0489 (12) | |
H55 | 0.1104 | 0.5814 | 0.1858 | 0.059* | |
C56 | 0.14320 (12) | 0.4271 (4) | 0.22558 (16) | 0.0350 (8) | |
H56 | 0.1642 | 0.4894 | 0.2377 | 0.042* | |
C61 | 0.19467 (10) | 0.0308 (3) | 0.27021 (14) | 0.0231 (7) | |
C62 | 0.21264 (10) | −0.0504 (4) | 0.31220 (16) | 0.0283 (7) | |
H62 | 0.2164 | −0.0098 | 0.3482 | 0.034* | |
C63 | 0.22501 (11) | −0.1907 (4) | 0.30128 (18) | 0.0365 (9) | |
H63 | 0.2375 | −0.2459 | 0.3299 | 0.044* | |
C64 | 0.21939 (13) | −0.2499 (4) | 0.2499 (2) | 0.0428 (10) | |
H64 | 0.2277 | −0.3466 | 0.2430 | 0.051* | |
C65 | 0.20173 (13) | −0.1706 (4) | 0.20783 (17) | 0.0383 (9) | |
H65 | 0.1979 | −0.2127 | 0.1721 | 0.046* | |
C66 | 0.18952 (11) | −0.0287 (4) | 0.21771 (16) | 0.0301 (7) | |
H66 | 0.1778 | 0.0268 | 0.1886 | 0.036* | |
P4 | 0.36908 (2) | 0.06748 (8) | 0.36631 (4) | 0.02066 (16) | |
P5 | 0.42529 (3) | −0.03321 (9) | 0.38430 (4) | 0.02447 (18) | |
P6 | 0.43559 (2) | 0.03042 (9) | 0.46852 (3) | 0.02224 (17) | |
C71 | 0.35748 (10) | 0.0006 (3) | 0.29704 (14) | 0.0250 (7) | |
C72 | 0.32091 (11) | 0.0407 (4) | 0.27369 (16) | 0.0342 (8) | |
H72 | 0.3041 | 0.1085 | 0.2922 | 0.041* | |
C73 | 0.30925 (12) | −0.0182 (5) | 0.22370 (18) | 0.0421 (10) | |
H73 | 0.2844 | 0.0098 | 0.2075 | 0.051* | |
C74 | 0.33322 (14) | −0.1175 (5) | 0.19673 (17) | 0.0449 (10) | |
H74 | 0.3244 | −0.1600 | 0.1628 | 0.054* | |
C75 | 0.37005 (14) | −0.1554 (5) | 0.21885 (18) | 0.0471 (10) | |
H75 | 0.3869 | −0.2219 | 0.1997 | 0.056* | |
C76 | 0.38237 (12) | −0.0961 (4) | 0.26898 (16) | 0.0373 (9) | |
H76 | 0.4078 | −0.1214 | 0.2842 | 0.045* | |
C81 | 0.37166 (9) | 0.2623 (3) | 0.36353 (16) | 0.0250 (7) | |
C82 | 0.36258 (11) | 0.3483 (4) | 0.40940 (15) | 0.0295 (7) | |
H82 | 0.3511 | 0.3064 | 0.4419 | 0.035* | |
C83 | 0.37031 (12) | 0.4953 (4) | 0.40746 (17) | 0.0353 (9) | |
H83 | 0.3637 | 0.5548 | 0.4384 | 0.042* | |
C84 | 0.38754 (12) | 0.5550 (4) | 0.3609 (2) | 0.0396 (9) | |
H84 | 0.3934 | 0.6555 | 0.3601 | 0.048* | |
C85 | 0.39656 (11) | 0.4698 (4) | 0.31472 (18) | 0.0371 (9) | |
H85 | 0.4081 | 0.5123 | 0.2824 | 0.044* | |
C86 | 0.38880 (10) | 0.3257 (4) | 0.31616 (15) | 0.0280 (7) | |
H86 | 0.3951 | 0.2673 | 0.2847 | 0.034* | |
C91 | 0.32601 (10) | 0.0126 (4) | 0.40740 (14) | 0.0235 (7) | |
C92 | 0.32485 (11) | −0.1302 (4) | 0.42480 (16) | 0.0331 (8) | |
H92 | 0.3472 | −0.1917 | 0.4178 | 0.040* | |
C93 | 0.29169 (12) | −0.1835 (4) | 0.45209 (18) | 0.0415 (10) | |
H93 | 0.2908 | −0.2821 | 0.4633 | 0.050* | |
C94 | 0.25958 (12) | −0.0931 (5) | 0.46319 (17) | 0.0424 (10) | |
H94 | 0.2368 | −0.1297 | 0.4824 | 0.051* | |
C95 | 0.26037 (11) | 0.0499 (5) | 0.44657 (17) | 0.0376 (9) | |
H95 | 0.2384 | 0.1118 | 0.4550 | 0.045* | |
C96 | 0.29332 (10) | 0.1031 (4) | 0.41746 (15) | 0.0288 (7) | |
H96 | 0.2936 | 0.2003 | 0.4046 | 0.035* | |
C101 | 0.48169 (10) | −0.0643 (4) | 0.48554 (15) | 0.0283 (7) | |
C102 | 0.50605 (11) | −0.1210 (5) | 0.44452 (17) | 0.0398 (9) | |
H102 | 0.4986 | −0.1119 | 0.4064 | 0.048* | |
C103 | 0.54140 (13) | −0.1913 (5) | 0.4588 (2) | 0.0523 (12) | |
H103 | 0.5583 | −0.2295 | 0.4305 | 0.063* | |
C104 | 0.55179 (14) | −0.2054 (6) | 0.5135 (2) | 0.0582 (13) | |
H104 | 0.5760 | −0.2538 | 0.5233 | 0.070* | |
C105 | 0.52740 (15) | −0.1499 (6) | 0.5544 (2) | 0.0671 (16) | |
H105 | 0.5347 | −0.1600 | 0.5925 | 0.081* | |
C106 | 0.49298 (14) | −0.0808 (5) | 0.54078 (18) | 0.0489 (11) | |
H106 | 0.4763 | −0.0431 | 0.5695 | 0.059* | |
C111 | 0.44602 (10) | 0.2202 (3) | 0.48190 (15) | 0.0254 (7) | |
C112 | 0.44415 (12) | 0.2780 (4) | 0.53574 (16) | 0.0356 (8) | |
H112 | 0.4347 | 0.2205 | 0.5659 | 0.043* | |
C113 | 0.45598 (13) | 0.4183 (4) | 0.54479 (19) | 0.0429 (10) | |
H113 | 0.4554 | 0.4571 | 0.5815 | 0.051* | |
C114 | 0.46850 (13) | 0.5019 (4) | 0.5016 (2) | 0.0435 (10) | |
H114 | 0.4759 | 0.5997 | 0.5081 | 0.052* | |
C115 | 0.47060 (11) | 0.4464 (4) | 0.44829 (18) | 0.0364 (8) | |
H115 | 0.4798 | 0.5053 | 0.4184 | 0.044* | |
C116 | 0.45934 (10) | 0.3042 (4) | 0.43838 (15) | 0.0292 (7) | |
H116 | 0.4608 | 0.2652 | 0.4018 | 0.035* | |
C121 | 0.39784 (10) | −0.0314 (4) | 0.51676 (15) | 0.0283 (7) | |
C122 | 0.39658 (13) | −0.1779 (4) | 0.52993 (17) | 0.0403 (9) | |
H122 | 0.4172 | −0.2407 | 0.5171 | 0.048* | |
C123 | 0.36568 (16) | −0.2318 (6) | 0.5615 (2) | 0.0560 (14) | |
H123 | 0.3653 | −0.3313 | 0.5714 | 0.067* | |
C124 | 0.33555 (15) | −0.1427 (7) | 0.57853 (19) | 0.0620 (15) | |
H124 | 0.3138 | −0.1816 | 0.5994 | 0.074* | |
C125 | 0.33593 (12) | 0.0044 (6) | 0.56606 (18) | 0.0495 (11) | |
H125 | 0.3151 | 0.0660 | 0.5789 | 0.059* | |
C126 | 0.36732 (11) | 0.0591 (5) | 0.53457 (16) | 0.0372 (9) | |
H126 | 0.3679 | 0.1590 | 0.5252 | 0.045* | |
Cl1 | 0.26207 (4) | 1.11194 (13) | 0.08992 (5) | 0.0552 (3) | |
Cl2 | 0.26741 (3) | 0.73508 (12) | 0.07842 (5) | 0.0477 (3) | |
Cl3 | 0.25535 (4) | 0.95393 (13) | −0.03950 (5) | 0.0578 (3) | |
Cl4 | 0.17718 (3) | 0.91235 (13) | 0.05536 (6) | 0.0534 (3) | |
Al1 | 0.24093 (4) | 0.92705 (13) | 0.04639 (5) | 0.0363 (3) | |
Cl5 | −0.00950 (3) | 0.79118 (11) | 0.30126 (4) | 0.0442 (2) | |
Cl6 | −0.01484 (3) | 0.60484 (13) | 0.17636 (5) | 0.0522 (3) | |
Cl7 | 0.06505 (3) | 0.83930 (12) | 0.20048 (5) | 0.0494 (3) | |
Cl8 | −0.03059 (5) | 0.97781 (15) | 0.17917 (5) | 0.0678 (4) | |
Al2 | 0.00243 (4) | 0.80408 (12) | 0.21404 (5) | 0.0344 (3) | |
Cl9 | 0.39934 (8) | 0.2046 (3) | 0.16412 (10) | 0.1340 (10) | |
Cl10 | 0.35829 (11) | 0.4197 (4) | 0.09593 (14) | 0.1843 (16) | |
C1 | 0.3648 (2) | 0.2413 (8) | 0.1288 (4) | 0.107 (3) | |
H1A | 0.3405 | 0.2240 | 0.1516 | 0.128* | |
H1B | 0.3643 | 0.1692 | 0.0983 | 0.128* |
U11 | U22 | U33 | U12 | U13 | U23 | |
P1 | 0.0231 (4) | 0.0194 (4) | 0.0216 (4) | 0.0017 (3) | 0.0005 (3) | −0.0015 (3) |
P2 | 0.0255 (4) | 0.0227 (4) | 0.0229 (4) | −0.0008 (3) | 0.0010 (3) | −0.0065 (3) |
P3 | 0.0221 (4) | 0.0192 (4) | 0.0217 (4) | 0.0013 (3) | 0.0004 (3) | −0.0025 (3) |
C11 | 0.0282 (17) | 0.0375 (19) | 0.0216 (17) | 0.0094 (14) | 0.0011 (14) | −0.0021 (15) |
C12 | 0.031 (2) | 0.131 (5) | 0.031 (2) | −0.025 (3) | 0.0106 (18) | −0.014 (3) |
C13 | 0.036 (2) | 0.168 (7) | 0.034 (3) | −0.008 (3) | 0.014 (2) | −0.011 (3) |
C14 | 0.049 (3) | 0.109 (4) | 0.026 (2) | 0.021 (3) | 0.0065 (19) | −0.019 (2) |
C15 | 0.051 (3) | 0.107 (4) | 0.042 (3) | −0.013 (3) | 0.007 (2) | −0.032 (3) |
C16 | 0.040 (2) | 0.077 (3) | 0.032 (2) | −0.010 (2) | 0.0081 (18) | −0.018 (2) |
C21 | 0.0251 (16) | 0.0303 (17) | 0.0210 (16) | 0.0059 (14) | 0.0016 (13) | −0.0004 (13) |
C22 | 0.0272 (17) | 0.0287 (18) | 0.0285 (18) | 0.0027 (14) | 0.0030 (14) | −0.0030 (14) |
C23 | 0.0278 (18) | 0.048 (2) | 0.0292 (19) | 0.0028 (16) | −0.0024 (15) | −0.0024 (16) |
C24 | 0.0287 (19) | 0.055 (2) | 0.033 (2) | 0.0131 (17) | 0.0011 (16) | 0.0034 (18) |
C25 | 0.044 (2) | 0.036 (2) | 0.037 (2) | 0.0171 (17) | 0.0037 (17) | 0.0024 (17) |
C26 | 0.0295 (18) | 0.0283 (18) | 0.037 (2) | 0.0057 (14) | 0.0029 (15) | −0.0021 (15) |
C31 | 0.0268 (17) | 0.0177 (15) | 0.0358 (19) | 0.0003 (12) | 0.0044 (15) | 0.0008 (14) |
C32 | 0.0304 (19) | 0.0301 (19) | 0.048 (2) | −0.0028 (15) | −0.0099 (16) | 0.0050 (17) |
C33 | 0.036 (2) | 0.028 (2) | 0.076 (3) | 0.0019 (16) | −0.009 (2) | 0.017 (2) |
C34 | 0.038 (2) | 0.0171 (17) | 0.097 (4) | 0.0032 (15) | 0.009 (2) | 0.003 (2) |
C35 | 0.039 (2) | 0.0231 (18) | 0.066 (3) | −0.0092 (16) | 0.012 (2) | −0.0127 (19) |
C36 | 0.0297 (18) | 0.0244 (17) | 0.040 (2) | −0.0024 (14) | 0.0056 (15) | −0.0013 (15) |
C41 | 0.0243 (16) | 0.0179 (15) | 0.0316 (18) | 0.0006 (12) | 0.0028 (14) | −0.0035 (13) |
C42 | 0.0309 (18) | 0.0294 (18) | 0.0323 (19) | 0.0018 (15) | 0.0030 (15) | 0.0007 (15) |
C43 | 0.0297 (19) | 0.038 (2) | 0.046 (2) | −0.0043 (16) | −0.0034 (17) | −0.0025 (17) |
C44 | 0.031 (2) | 0.038 (2) | 0.057 (3) | −0.0082 (17) | 0.0123 (19) | 0.0027 (19) |
C45 | 0.043 (2) | 0.059 (3) | 0.036 (2) | −0.012 (2) | 0.0164 (18) | −0.007 (2) |
C46 | 0.037 (2) | 0.047 (2) | 0.030 (2) | −0.0094 (17) | 0.0038 (16) | −0.0097 (17) |
C51 | 0.0242 (16) | 0.0361 (19) | 0.0218 (17) | 0.0063 (14) | 0.0040 (13) | 0.0011 (14) |
C52 | 0.0269 (17) | 0.045 (2) | 0.0244 (18) | 0.0018 (15) | 0.0004 (14) | 0.0018 (15) |
C53 | 0.0252 (18) | 0.083 (3) | 0.023 (2) | 0.005 (2) | −0.0022 (15) | −0.003 (2) |
C54 | 0.046 (2) | 0.083 (4) | 0.030 (2) | 0.035 (2) | 0.0016 (19) | 0.011 (2) |
C55 | 0.060 (3) | 0.050 (3) | 0.036 (2) | 0.028 (2) | 0.011 (2) | 0.0110 (19) |
C56 | 0.040 (2) | 0.0328 (19) | 0.032 (2) | 0.0119 (16) | 0.0106 (16) | 0.0038 (15) |
C61 | 0.0270 (16) | 0.0142 (13) | 0.0282 (17) | 0.0022 (12) | 0.0046 (14) | −0.0048 (12) |
C62 | 0.0296 (18) | 0.0236 (17) | 0.0316 (18) | 0.0045 (13) | 0.0004 (14) | −0.0034 (14) |
C63 | 0.034 (2) | 0.0273 (18) | 0.048 (2) | 0.0102 (15) | 0.0016 (17) | 0.0022 (16) |
C64 | 0.041 (2) | 0.0248 (18) | 0.062 (3) | 0.0039 (16) | 0.005 (2) | −0.0117 (18) |
C65 | 0.048 (2) | 0.0290 (18) | 0.038 (2) | 0.0015 (17) | 0.0043 (18) | −0.0115 (16) |
C66 | 0.0368 (19) | 0.0231 (16) | 0.0304 (18) | 0.0001 (14) | −0.0016 (15) | −0.0045 (14) |
P4 | 0.0225 (4) | 0.0179 (4) | 0.0215 (4) | 0.0001 (3) | −0.0002 (3) | −0.0014 (3) |
P5 | 0.0244 (4) | 0.0238 (4) | 0.0252 (4) | 0.0028 (3) | −0.0025 (3) | −0.0058 (3) |
P6 | 0.0226 (4) | 0.0208 (4) | 0.0234 (4) | 0.0005 (3) | −0.0010 (3) | −0.0021 (3) |
C71 | 0.0302 (17) | 0.0218 (16) | 0.0230 (17) | −0.0063 (13) | 0.0026 (13) | −0.0008 (13) |
C72 | 0.0287 (18) | 0.040 (2) | 0.034 (2) | 0.0010 (16) | −0.0019 (15) | −0.0035 (16) |
C73 | 0.031 (2) | 0.062 (3) | 0.034 (2) | −0.0042 (18) | −0.0065 (17) | 0.0017 (19) |
C74 | 0.056 (3) | 0.052 (2) | 0.027 (2) | −0.013 (2) | −0.0111 (18) | −0.0066 (18) |
C75 | 0.063 (3) | 0.048 (2) | 0.030 (2) | 0.011 (2) | −0.0015 (19) | −0.0081 (18) |
C76 | 0.043 (2) | 0.039 (2) | 0.030 (2) | 0.0069 (17) | −0.0050 (16) | −0.0062 (16) |
C81 | 0.0237 (15) | 0.0201 (15) | 0.0314 (18) | −0.0012 (12) | −0.0002 (14) | 0.0010 (14) |
C82 | 0.0332 (18) | 0.0273 (18) | 0.0279 (18) | 0.0012 (15) | −0.0023 (14) | −0.0005 (14) |
C83 | 0.043 (2) | 0.0237 (18) | 0.039 (2) | 0.0022 (15) | −0.0015 (17) | −0.0083 (16) |
C84 | 0.041 (2) | 0.0187 (16) | 0.059 (3) | −0.0050 (15) | −0.001 (2) | −0.0001 (17) |
C85 | 0.0339 (19) | 0.034 (2) | 0.044 (2) | −0.0029 (16) | 0.0030 (17) | 0.0079 (17) |
C86 | 0.0265 (17) | 0.0260 (17) | 0.0315 (19) | −0.0011 (13) | 0.0014 (14) | 0.0008 (14) |
C91 | 0.0239 (16) | 0.0267 (17) | 0.0198 (16) | −0.0037 (13) | −0.0026 (13) | −0.0015 (13) |
C92 | 0.0325 (19) | 0.0297 (19) | 0.037 (2) | −0.0036 (15) | −0.0020 (15) | 0.0010 (15) |
C93 | 0.039 (2) | 0.040 (2) | 0.045 (2) | −0.0137 (17) | −0.0042 (18) | 0.0110 (18) |
C94 | 0.032 (2) | 0.062 (3) | 0.034 (2) | −0.0176 (18) | 0.0011 (17) | 0.010 (2) |
C95 | 0.0254 (18) | 0.055 (2) | 0.032 (2) | 0.0004 (16) | −0.0013 (15) | 0.0003 (18) |
C96 | 0.0282 (17) | 0.0333 (19) | 0.0250 (18) | 0.0026 (14) | −0.0020 (14) | 0.0016 (14) |
C101 | 0.0260 (17) | 0.0269 (17) | 0.0319 (19) | 0.0015 (14) | −0.0052 (14) | −0.0040 (14) |
C102 | 0.0334 (19) | 0.054 (2) | 0.032 (2) | 0.0101 (17) | 0.0007 (16) | 0.0000 (18) |
C103 | 0.037 (2) | 0.072 (3) | 0.048 (3) | 0.017 (2) | 0.0011 (19) | −0.011 (2) |
C104 | 0.041 (2) | 0.076 (3) | 0.058 (3) | 0.027 (2) | −0.021 (2) | −0.012 (3) |
C105 | 0.061 (3) | 0.099 (4) | 0.041 (3) | 0.036 (3) | −0.024 (2) | −0.018 (3) |
C106 | 0.049 (2) | 0.063 (3) | 0.034 (2) | 0.020 (2) | −0.0138 (19) | −0.015 (2) |
C111 | 0.0227 (16) | 0.0203 (15) | 0.0331 (19) | 0.0002 (13) | 0.0016 (13) | −0.0059 (14) |
C112 | 0.040 (2) | 0.035 (2) | 0.032 (2) | 0.0008 (16) | −0.0008 (16) | −0.0030 (16) |
C113 | 0.054 (2) | 0.033 (2) | 0.042 (2) | −0.0019 (18) | −0.001 (2) | −0.0183 (18) |
C114 | 0.044 (2) | 0.0258 (19) | 0.060 (3) | −0.0037 (17) | −0.006 (2) | −0.0099 (18) |
C115 | 0.0343 (19) | 0.0290 (19) | 0.046 (2) | −0.0031 (15) | 0.0042 (17) | 0.0033 (17) |
C116 | 0.0253 (17) | 0.0322 (19) | 0.0299 (19) | −0.0024 (14) | −0.0009 (14) | −0.0036 (15) |
C121 | 0.0288 (18) | 0.0335 (18) | 0.0227 (17) | −0.0013 (15) | −0.0016 (14) | 0.0032 (14) |
C122 | 0.050 (2) | 0.039 (2) | 0.032 (2) | −0.0104 (18) | −0.0102 (18) | 0.0052 (16) |
C123 | 0.068 (3) | 0.059 (3) | 0.041 (3) | −0.034 (3) | −0.019 (2) | 0.020 (2) |
C124 | 0.050 (3) | 0.105 (4) | 0.031 (2) | −0.040 (3) | 0.001 (2) | 0.007 (3) |
C125 | 0.031 (2) | 0.089 (4) | 0.029 (2) | −0.010 (2) | 0.0017 (17) | −0.002 (2) |
C126 | 0.0315 (19) | 0.053 (2) | 0.0271 (19) | 0.0008 (17) | 0.0013 (15) | 0.0031 (17) |
Cl1 | 0.0647 (7) | 0.0507 (6) | 0.0503 (7) | 0.0010 (5) | −0.0154 (5) | −0.0207 (5) |
Cl2 | 0.0495 (6) | 0.0487 (6) | 0.0448 (6) | 0.0140 (5) | −0.0121 (5) | −0.0012 (5) |
Cl3 | 0.0875 (9) | 0.0546 (7) | 0.0312 (5) | 0.0297 (6) | 0.0049 (5) | −0.0065 (5) |
Cl4 | 0.0385 (5) | 0.0547 (6) | 0.0670 (8) | 0.0120 (5) | −0.0114 (5) | −0.0155 (6) |
Al1 | 0.0393 (6) | 0.0414 (6) | 0.0282 (6) | 0.0115 (5) | −0.0074 (5) | −0.0100 (5) |
Cl5 | 0.0637 (7) | 0.0370 (5) | 0.0319 (5) | 0.0053 (5) | 0.0044 (5) | 0.0020 (4) |
Cl6 | 0.0461 (6) | 0.0523 (6) | 0.0582 (7) | 0.0076 (5) | −0.0175 (5) | −0.0231 (5) |
Cl7 | 0.0438 (6) | 0.0476 (6) | 0.0570 (7) | −0.0003 (5) | 0.0022 (5) | −0.0078 (5) |
Cl8 | 0.0906 (9) | 0.0664 (8) | 0.0466 (7) | 0.0446 (7) | −0.0115 (6) | 0.0065 (6) |
Al2 | 0.0386 (6) | 0.0357 (6) | 0.0289 (6) | 0.0097 (5) | −0.0053 (5) | −0.0025 (5) |
Cl9 | 0.1251 (19) | 0.195 (3) | 0.0823 (13) | −0.0538 (18) | 0.0411 (13) | −0.0144 (15) |
Cl10 | 0.214 (3) | 0.185 (3) | 0.154 (3) | −0.026 (2) | 0.126 (3) | 0.020 (2) |
C1 | 0.104 (6) | 0.074 (4) | 0.142 (8) | −0.006 (4) | 0.046 (6) | 0.022 (5) |
P1—C31 | 1.808 (3) | P6—C101 | 1.813 (3) |
P1—C21 | 1.809 (3) | P6—C111 | 1.817 (3) |
P1—C11 | 1.816 (3) | C71—C72 | 1.390 (5) |
P1—P2 | 2.1301 (12) | C71—C76 | 1.392 (5) |
P2—P3 | 2.1249 (12) | C72—C73 | 1.373 (6) |
P3—C51 | 1.802 (3) | C72—H72 | 0.9500 |
P3—C61 | 1.809 (3) | C73—C74 | 1.378 (6) |
P3—C41 | 1.816 (3) | C73—H73 | 0.9500 |
C11—C16 | 1.355 (6) | C74—C75 | 1.381 (6) |
C11—C12 | 1.371 (5) | C74—H74 | 0.9500 |
C12—C13 | 1.386 (7) | C75—C76 | 1.383 (6) |
C12—H12 | 0.9500 | C75—H75 | 0.9500 |
C13—C14 | 1.339 (8) | C76—H76 | 0.9500 |
C13—H13 | 0.9500 | C81—C82 | 1.390 (5) |
C14—C15 | 1.352 (7) | C81—C86 | 1.400 (5) |
C14—H14 | 0.9500 | C82—C83 | 1.383 (5) |
C15—C16 | 1.391 (6) | C82—H82 | 0.9500 |
C15—H15 | 0.9500 | C83—C84 | 1.372 (6) |
C16—H16 | 0.9500 | C83—H83 | 0.9500 |
C21—C22 | 1.378 (5) | C84—C85 | 1.391 (6) |
C21—C26 | 1.401 (5) | C84—H84 | 0.9500 |
C22—C23 | 1.383 (5) | C85—C86 | 1.358 (5) |
C22—H22 | 0.9500 | C85—H85 | 0.9500 |
C23—C24 | 1.377 (6) | C86—H86 | 0.9500 |
C23—H23 | 0.9500 | C91—C92 | 1.385 (5) |
C24—C25 | 1.387 (6) | C91—C96 | 1.393 (5) |
C24—H24 | 0.9500 | C92—C93 | 1.375 (5) |
C25—C26 | 1.373 (5) | C92—H92 | 0.9500 |
C25—H25 | 0.9500 | C93—C94 | 1.382 (6) |
C26—H26 | 0.9500 | C93—H93 | 0.9500 |
C31—C36 | 1.376 (5) | C94—C95 | 1.381 (6) |
C31—C32 | 1.395 (5) | C94—H94 | 0.9500 |
C32—C33 | 1.385 (6) | C95—C96 | 1.390 (5) |
C32—H32 | 0.9500 | C95—H95 | 0.9500 |
C33—C34 | 1.369 (7) | C96—H96 | 0.9500 |
C33—H33 | 0.9500 | C101—C102 | 1.378 (5) |
C34—C35 | 1.372 (7) | C101—C106 | 1.385 (5) |
C34—H34 | 0.9500 | C102—C103 | 1.387 (6) |
C35—C36 | 1.412 (5) | C102—H102 | 0.9500 |
C35—H35 | 0.9500 | C103—C104 | 1.363 (7) |
C36—H36 | 0.9500 | C103—H103 | 0.9500 |
C41—C46 | 1.379 (5) | C104—C105 | 1.373 (7) |
C41—C42 | 1.389 (5) | C104—H104 | 0.9500 |
C42—C43 | 1.389 (5) | C105—C106 | 1.351 (6) |
C42—H42 | 0.9500 | C105—H105 | 0.9500 |
C43—C44 | 1.370 (6) | C106—H106 | 0.9500 |
C43—H43 | 0.9500 | C111—C116 | 1.374 (5) |
C44—C45 | 1.379 (6) | C111—C112 | 1.398 (5) |
C44—H44 | 0.9500 | C112—C113 | 1.373 (5) |
C45—C46 | 1.397 (6) | C112—H112 | 0.9500 |
C45—H45 | 0.9500 | C113—C114 | 1.358 (7) |
C46—H46 | 0.9500 | C113—H113 | 0.9500 |
C51—C52 | 1.389 (5) | C114—C115 | 1.379 (6) |
C51—C56 | 1.390 (5) | C114—H114 | 0.9500 |
C52—C53 | 1.396 (5) | C115—C116 | 1.387 (5) |
C52—H52 | 0.9500 | C115—H115 | 0.9500 |
C53—C54 | 1.349 (7) | C116—H116 | 0.9500 |
C53—H53 | 0.9500 | C121—C126 | 1.384 (5) |
C54—C55 | 1.383 (7) | C121—C122 | 1.391 (5) |
C54—H54 | 0.9500 | C122—C123 | 1.370 (6) |
C55—C56 | 1.387 (6) | C122—H122 | 0.9500 |
C55—H55 | 0.9500 | C123—C124 | 1.361 (8) |
C56—H56 | 0.9500 | C123—H123 | 0.9500 |
C61—C66 | 1.385 (5) | C124—C125 | 1.392 (8) |
C61—C62 | 1.391 (5) | C124—H124 | 0.9500 |
C62—C63 | 1.386 (5) | C125—C126 | 1.385 (6) |
C62—H62 | 0.9500 | C125—H125 | 0.9500 |
C63—C64 | 1.361 (6) | C126—H126 | 0.9500 |
C63—H63 | 0.9500 | Cl1—Al1 | 2.1228 (16) |
C64—C65 | 1.379 (6) | Cl2—Al1 | 2.1250 (16) |
C64—H64 | 0.9500 | Cl3—Al1 | 2.1294 (17) |
C65—C66 | 1.394 (5) | Cl4—Al1 | 2.1367 (16) |
C65—H65 | 0.9500 | Cl5—Al2 | 2.1322 (15) |
C66—H66 | 0.9500 | Cl6—Al2 | 2.1304 (16) |
P4—C81 | 1.804 (3) | Cl7—Al2 | 2.1344 (17) |
P4—C91 | 1.812 (3) | Cl8—Al2 | 2.1181 (16) |
P4—C71 | 1.814 (3) | Cl9—C1 | 1.466 (8) |
P4—P5 | 2.1337 (12) | Cl10—C1 | 1.841 (7) |
P5—P6 | 2.1312 (12) | C1—H1A | 0.9900 |
P6—C121 | 1.801 (4) | C1—H1B | 0.9900 |
C31—P1—C21 | 110.32 (16) | C101—P6—C111 | 105.37 (15) |
C31—P1—C11 | 107.69 (17) | C121—P6—P5 | 114.13 (12) |
C21—P1—C11 | 105.26 (15) | C101—P6—P5 | 102.47 (12) |
C31—P1—P2 | 113.25 (11) | C111—P6—P5 | 117.68 (12) |
C21—P1—P2 | 116.90 (12) | C72—C71—C76 | 119.8 (3) |
C11—P1—P2 | 102.37 (13) | C72—C71—P4 | 117.7 (3) |
P3—P2—P1 | 102.16 (5) | C76—C71—P4 | 122.3 (3) |
C51—P3—C61 | 109.80 (16) | C73—C72—C71 | 119.6 (4) |
C51—P3—C41 | 106.83 (16) | C73—C72—H72 | 120.2 |
C61—P3—C41 | 105.46 (15) | C71—C72—H72 | 120.2 |
C51—P3—P2 | 114.33 (11) | C72—C73—C74 | 120.7 (4) |
C61—P3—P2 | 116.74 (12) | C72—C73—H73 | 119.6 |
C41—P3—P2 | 102.54 (12) | C74—C73—H73 | 119.6 |
C16—C11—C12 | 118.5 (4) | C73—C74—C75 | 120.2 (4) |
C16—C11—P1 | 122.7 (3) | C73—C74—H74 | 119.9 |
C12—C11—P1 | 118.7 (3) | C75—C74—H74 | 119.9 |
C11—C12—C13 | 120.6 (5) | C74—C75—C76 | 119.8 (4) |
C11—C12—H12 | 119.7 | C74—C75—H75 | 120.1 |
C13—C12—H12 | 119.7 | C76—C75—H75 | 120.1 |
C14—C13—C12 | 120.0 (5) | C75—C76—C71 | 119.9 (4) |
C14—C13—H13 | 120.0 | C75—C76—H76 | 120.1 |
C12—C13—H13 | 120.0 | C71—C76—H76 | 120.1 |
C13—C14—C15 | 120.3 (4) | C82—C81—C86 | 119.4 (3) |
C13—C14—H14 | 119.8 | C82—C81—P4 | 122.1 (3) |
C15—C14—H14 | 119.8 | C86—C81—P4 | 117.9 (3) |
C14—C15—C16 | 120.0 (5) | C83—C82—C81 | 119.6 (3) |
C14—C15—H15 | 120.0 | C83—C82—H82 | 120.2 |
C16—C15—H15 | 120.0 | C81—C82—H82 | 120.2 |
C11—C16—C15 | 120.4 (4) | C84—C83—C82 | 120.0 (4) |
C11—C16—H16 | 119.8 | C84—C83—H83 | 120.0 |
C15—C16—H16 | 119.8 | C82—C83—H83 | 120.0 |
C22—C21—C26 | 119.3 (3) | C83—C84—C85 | 120.7 (3) |
C22—C21—P1 | 124.1 (3) | C83—C84—H84 | 119.6 |
C26—C21—P1 | 116.6 (3) | C85—C84—H84 | 119.6 |
C21—C22—C23 | 120.4 (3) | C86—C85—C84 | 119.6 (4) |
C21—C22—H22 | 119.8 | C86—C85—H85 | 120.2 |
C23—C22—H22 | 119.8 | C84—C85—H85 | 120.2 |
C24—C23—C22 | 120.4 (4) | C85—C86—C81 | 120.6 (3) |
C24—C23—H23 | 119.8 | C85—C86—H86 | 119.7 |
C22—C23—H23 | 119.8 | C81—C86—H86 | 119.7 |
C23—C24—C25 | 119.6 (4) | C92—C91—C96 | 119.9 (3) |
C23—C24—H24 | 120.2 | C92—C91—P4 | 116.9 (3) |
C25—C24—H24 | 120.2 | C96—C91—P4 | 122.9 (3) |
C26—C25—C24 | 120.4 (4) | C93—C92—C91 | 120.5 (4) |
C26—C25—H25 | 119.8 | C93—C92—H92 | 119.7 |
C24—C25—H25 | 119.8 | C91—C92—H92 | 119.7 |
C25—C26—C21 | 120.0 (4) | C92—C93—C94 | 119.7 (4) |
C25—C26—H26 | 120.0 | C92—C93—H93 | 120.2 |
C21—C26—H26 | 120.0 | C94—C93—H93 | 120.2 |
C36—C31—C32 | 120.1 (3) | C95—C94—C93 | 120.6 (4) |
C36—C31—P1 | 122.0 (3) | C95—C94—H94 | 119.7 |
C32—C31—P1 | 117.2 (3) | C93—C94—H94 | 119.7 |
C33—C32—C31 | 119.5 (4) | C94—C95—C96 | 119.9 (4) |
C33—C32—H32 | 120.3 | C94—C95—H95 | 120.0 |
C31—C32—H32 | 120.3 | C96—C95—H95 | 120.0 |
C34—C33—C32 | 120.4 (4) | C95—C96—C91 | 119.4 (3) |
C34—C33—H33 | 119.8 | C95—C96—H96 | 120.3 |
C32—C33—H33 | 119.8 | C91—C96—H96 | 120.3 |
C33—C34—C35 | 121.0 (4) | C102—C101—C106 | 118.8 (3) |
C33—C34—H34 | 119.5 | C102—C101—P6 | 121.4 (3) |
C35—C34—H34 | 119.5 | C106—C101—P6 | 119.9 (3) |
C34—C35—C36 | 119.2 (4) | C101—C102—C103 | 120.0 (4) |
C34—C35—H35 | 120.4 | C101—C102—H102 | 120.0 |
C36—C35—H35 | 120.4 | C103—C102—H102 | 120.0 |
C31—C36—C35 | 119.8 (4) | C104—C103—C102 | 119.9 (4) |
C31—C36—H36 | 120.1 | C104—C103—H103 | 120.1 |
C35—C36—H36 | 120.1 | C102—C103—H103 | 120.1 |
C46—C41—C42 | 119.4 (3) | C103—C104—C105 | 120.1 (4) |
C46—C41—P3 | 118.3 (3) | C103—C104—H104 | 119.9 |
C42—C41—P3 | 122.3 (3) | C105—C104—H104 | 119.9 |
C43—C42—C41 | 119.8 (4) | C106—C105—C104 | 120.3 (4) |
C43—C42—H42 | 120.1 | C106—C105—H105 | 119.8 |
C41—C42—H42 | 120.1 | C104—C105—H105 | 119.8 |
C44—C43—C42 | 120.5 (4) | C105—C106—C101 | 120.9 (4) |
C44—C43—H43 | 119.7 | C105—C106—H106 | 119.6 |
C42—C43—H43 | 119.7 | C101—C106—H106 | 119.6 |
C43—C44—C45 | 120.2 (4) | C116—C111—C112 | 120.0 (3) |
C43—C44—H44 | 119.9 | C116—C111—P6 | 118.2 (3) |
C45—C44—H44 | 119.9 | C112—C111—P6 | 121.6 (3) |
C44—C45—C46 | 119.6 (4) | C113—C112—C111 | 119.6 (4) |
C44—C45—H45 | 120.2 | C113—C112—H112 | 120.2 |
C46—C45—H45 | 120.2 | C111—C112—H112 | 120.2 |
C41—C46—C45 | 120.4 (4) | C114—C113—C112 | 120.3 (4) |
C41—C46—H46 | 119.8 | C114—C113—H113 | 119.8 |
C45—C46—H46 | 119.8 | C112—C113—H113 | 119.8 |
C52—C51—C56 | 119.9 (3) | C113—C114—C115 | 120.7 (4) |
C52—C51—P3 | 121.9 (3) | C113—C114—H114 | 119.7 |
C56—C51—P3 | 117.8 (3) | C115—C114—H114 | 119.7 |
C51—C52—C53 | 119.3 (4) | C114—C115—C116 | 119.9 (4) |
C51—C52—H52 | 120.3 | C114—C115—H115 | 120.1 |
C53—C52—H52 | 120.3 | C116—C115—H115 | 120.1 |
C54—C53—C52 | 120.7 (4) | C111—C116—C115 | 119.5 (3) |
C54—C53—H53 | 119.6 | C111—C116—H116 | 120.3 |
C52—C53—H53 | 119.6 | C115—C116—H116 | 120.3 |
C53—C54—C55 | 120.4 (4) | C126—C121—C122 | 119.8 (4) |
C53—C54—H54 | 119.8 | C126—C121—P6 | 121.2 (3) |
C55—C54—H54 | 119.8 | C122—C121—P6 | 118.4 (3) |
C54—C55—C56 | 120.3 (4) | C123—C122—C121 | 120.1 (4) |
C54—C55—H55 | 119.8 | C123—C122—H122 | 119.9 |
C56—C55—H55 | 119.8 | C121—C122—H122 | 119.9 |
C55—C56—C51 | 119.3 (4) | C124—C123—C122 | 119.9 (5) |
C55—C56—H56 | 120.3 | C124—C123—H123 | 120.0 |
C51—C56—H56 | 120.3 | C122—C123—H123 | 120.0 |
C66—C61—C62 | 119.8 (3) | C123—C124—C125 | 121.3 (4) |
C66—C61—P3 | 122.1 (3) | C123—C124—H124 | 119.3 |
C62—C61—P3 | 117.8 (3) | C125—C124—H124 | 119.3 |
C63—C62—C61 | 119.7 (3) | C126—C125—C124 | 118.8 (5) |
C63—C62—H62 | 120.1 | C126—C125—H125 | 120.6 |
C61—C62—H62 | 120.1 | C124—C125—H125 | 120.6 |
C64—C63—C62 | 120.5 (4) | C121—C126—C125 | 120.1 (4) |
C64—C63—H63 | 119.8 | C121—C126—H126 | 120.0 |
C62—C63—H63 | 119.8 | C125—C126—H126 | 120.0 |
C63—C64—C65 | 120.5 (3) | Cl1—Al1—Cl2 | 110.93 (7) |
C63—C64—H64 | 119.8 | Cl1—Al1—Cl3 | 107.87 (8) |
C65—C64—H64 | 119.8 | Cl2—Al1—Cl3 | 110.70 (7) |
C64—C65—C66 | 120.0 (4) | Cl1—Al1—Cl4 | 109.32 (7) |
C64—C65—H65 | 120.0 | Cl2—Al1—Cl4 | 108.80 (7) |
C66—C65—H65 | 120.0 | Cl3—Al1—Cl4 | 109.19 (7) |
C61—C66—C65 | 119.5 (3) | Cl8—Al2—Cl6 | 110.38 (7) |
C61—C66—H66 | 120.2 | Cl8—Al2—Cl5 | 109.45 (7) |
C65—C66—H66 | 120.2 | Cl6—Al2—Cl5 | 108.51 (7) |
C81—P4—C91 | 109.70 (16) | Cl8—Al2—Cl7 | 109.32 (8) |
C81—P4—C71 | 108.45 (16) | Cl6—Al2—Cl7 | 109.31 (7) |
C91—P4—C71 | 103.55 (15) | Cl5—Al2—Cl7 | 109.86 (7) |
C81—P4—P5 | 113.65 (11) | Cl9—C1—Cl10 | 123.2 (6) |
C91—P4—P5 | 117.50 (12) | Cl9—C1—H1A | 106.5 |
C71—P4—P5 | 102.89 (12) | Cl10—C1—H1A | 106.5 |
P6—P5—P4 | 102.25 (5) | Cl9—C1—H1B | 106.5 |
C121—P6—C101 | 107.01 (17) | Cl10—C1—H1B | 106.5 |
C121—P6—C111 | 109.04 (16) | H1A—C1—H1B | 106.5 |
C31—P1—P2—P3 | 67.57 (14) | C81—P4—P5—P6 | 68.14 (14) |
C21—P1—P2—P3 | −62.35 (13) | C91—P4—P5—P6 | −61.86 (13) |
C11—P1—P2—P3 | −176.77 (12) | C71—P4—P5—P6 | −174.82 (11) |
P1—P2—P3—C51 | 61.92 (14) | P4—P5—P6—C121 | 61.15 (14) |
P1—P2—P3—C61 | −68.17 (13) | P4—P5—P6—C101 | 176.46 (12) |
P1—P2—P3—C41 | 177.13 (11) | P4—P5—P6—C111 | −68.54 (13) |
C31—P1—C11—C16 | 113.3 (4) | C81—P4—C71—C72 | −62.6 (3) |
C21—P1—C11—C16 | −129.0 (4) | C91—P4—C71—C72 | 53.9 (3) |
P2—P1—C11—C16 | −6.3 (4) | P5—P4—C71—C72 | 176.7 (3) |
C31—P1—C11—C12 | −69.2 (4) | C81—P4—C71—C76 | 122.1 (3) |
C21—P1—C11—C12 | 48.5 (4) | C91—P4—C71—C76 | −121.4 (3) |
P2—P1—C11—C12 | 171.2 (4) | P5—P4—C71—C76 | 1.4 (3) |
C16—C11—C12—C13 | 0.5 (9) | C76—C71—C72—C73 | 1.5 (6) |
P1—C11—C12—C13 | −177.1 (5) | P4—C71—C72—C73 | −173.9 (3) |
C11—C12—C13—C14 | 0.5 (10) | C71—C72—C73—C74 | 0.6 (6) |
C12—C13—C14—C15 | −2.0 (11) | C72—C73—C74—C75 | −2.2 (7) |
C13—C14—C15—C16 | 2.5 (10) | C73—C74—C75—C76 | 1.7 (7) |
C12—C11—C16—C15 | −0.1 (8) | C74—C75—C76—C71 | 0.4 (7) |
P1—C11—C16—C15 | 177.4 (4) | C72—C71—C76—C75 | −2.0 (6) |
C14—C15—C16—C11 | −1.4 (9) | P4—C71—C76—C75 | 173.2 (3) |
C31—P1—C21—C22 | 17.7 (3) | C91—P4—C81—C82 | 38.9 (3) |
C11—P1—C21—C22 | −98.2 (3) | C71—P4—C81—C82 | 151.3 (3) |
P2—P1—C21—C22 | 149.0 (3) | P5—P4—C81—C82 | −95.0 (3) |
C31—P1—C21—C26 | −166.1 (3) | C91—P4—C81—C86 | −150.4 (3) |
C11—P1—C21—C26 | 78.0 (3) | C71—P4—C81—C86 | −37.9 (3) |
P2—P1—C21—C26 | −34.8 (3) | P5—P4—C81—C86 | 75.8 (3) |
C26—C21—C22—C23 | 0.5 (5) | C86—C81—C82—C83 | 0.5 (5) |
P1—C21—C22—C23 | 176.5 (3) | P4—C81—C82—C83 | 171.1 (3) |
C21—C22—C23—C24 | 0.0 (6) | C81—C82—C83—C84 | −1.2 (6) |
C22—C23—C24—C25 | −1.0 (6) | C82—C83—C84—C85 | 1.5 (6) |
C23—C24—C25—C26 | 1.5 (6) | C83—C84—C85—C86 | −1.1 (6) |
C24—C25—C26—C21 | −0.9 (6) | C84—C85—C86—C81 | 0.3 (6) |
C22—C21—C26—C25 | −0.1 (5) | C82—C81—C86—C85 | 0.0 (5) |
P1—C21—C26—C25 | −176.4 (3) | P4—C81—C86—C85 | −171.1 (3) |
C21—P1—C31—C36 | 38.7 (3) | C81—P4—C91—C92 | −165.1 (3) |
C11—P1—C31—C36 | 153.1 (3) | C71—P4—C91—C92 | 79.3 (3) |
P2—P1—C31—C36 | −94.5 (3) | P5—P4—C91—C92 | −33.3 (3) |
C21—P1—C31—C32 | −150.7 (3) | C81—P4—C91—C96 | 20.7 (3) |
C11—P1—C31—C32 | −36.3 (3) | C71—P4—C91—C96 | −94.9 (3) |
P2—P1—C31—C32 | 76.2 (3) | P5—P4—C91—C96 | 152.5 (3) |
C36—C31—C32—C33 | −0.2 (6) | C96—C91—C92—C93 | −0.1 (5) |
P1—C31—C32—C33 | −171.0 (3) | P4—C91—C92—C93 | −174.5 (3) |
C31—C32—C33—C34 | 0.0 (6) | C91—C92—C93—C94 | −1.3 (6) |
C32—C33—C34—C35 | −0.4 (7) | C92—C93—C94—C95 | 0.7 (6) |
C33—C34—C35—C36 | 0.9 (6) | C93—C94—C95—C96 | 1.3 (6) |
C32—C31—C36—C35 | 0.7 (5) | C94—C95—C96—C91 | −2.6 (6) |
P1—C31—C36—C35 | 171.1 (3) | C92—C91—C96—C95 | 2.1 (5) |
C34—C35—C36—C31 | −1.0 (5) | P4—C91—C96—C95 | 176.1 (3) |
C51—P3—C41—C46 | −49.4 (3) | C121—P6—C101—C102 | 136.9 (3) |
C61—P3—C41—C46 | 67.4 (3) | C111—P6—C101—C102 | −107.1 (3) |
P2—P3—C41—C46 | −169.9 (3) | P5—P6—C101—C102 | 16.5 (3) |
C51—P3—C41—C42 | 131.7 (3) | C121—P6—C101—C106 | −43.1 (4) |
C61—P3—C41—C42 | −111.5 (3) | C111—P6—C101—C106 | 72.9 (4) |
P2—P3—C41—C42 | 11.2 (3) | P5—P6—C101—C106 | −163.5 (3) |
C46—C41—C42—C43 | −0.5 (5) | C106—C101—C102—C103 | −0.8 (7) |
P3—C41—C42—C43 | 178.3 (3) | P6—C101—C102—C103 | 179.2 (4) |
C41—C42—C43—C44 | 1.2 (6) | C101—C102—C103—C104 | 0.6 (8) |
C42—C43—C44—C45 | −1.1 (7) | C102—C103—C104—C105 | −0.2 (9) |
C43—C44—C45—C46 | 0.4 (7) | C103—C104—C105—C106 | 0.0 (9) |
C42—C41—C46—C45 | −0.2 (6) | C104—C105—C106—C101 | −0.2 (9) |
P3—C41—C46—C45 | −179.1 (3) | C102—C101—C106—C105 | 0.6 (7) |
C44—C45—C46—C41 | 0.2 (7) | P6—C101—C106—C105 | −179.4 (4) |
C61—P3—C51—C52 | 35.0 (3) | C121—P6—C111—C116 | −152.4 (3) |
C41—P3—C51—C52 | 148.9 (3) | C101—P6—C111—C116 | 93.1 (3) |
P2—P3—C51—C52 | −98.4 (3) | P5—P6—C111—C116 | −20.3 (3) |
C61—P3—C51—C56 | −152.4 (3) | C121—P6—C111—C112 | 33.3 (3) |
C41—P3—C51—C56 | −38.5 (3) | C101—P6—C111—C112 | −81.3 (3) |
P2—P3—C51—C56 | 74.2 (3) | P5—P6—C111—C112 | 165.3 (3) |
C56—C51—C52—C53 | −0.8 (5) | C116—C111—C112—C113 | −0.5 (6) |
P3—C51—C52—C53 | 171.7 (3) | P6—C111—C112—C113 | 173.7 (3) |
C51—C52—C53—C54 | 1.2 (6) | C111—C112—C113—C114 | 1.6 (6) |
C52—C53—C54—C55 | −0.7 (6) | C112—C113—C114—C115 | −1.8 (7) |
C53—C54—C55—C56 | −0.2 (6) | C113—C114—C115—C116 | 0.9 (6) |
C54—C55—C56—C51 | 0.6 (6) | C112—C111—C116—C115 | −0.4 (5) |
C52—C51—C56—C55 | −0.1 (5) | P6—C111—C116—C115 | −174.9 (3) |
P3—C51—C56—C55 | −172.8 (3) | C114—C115—C116—C111 | 0.3 (5) |
C51—P3—C61—C66 | 27.8 (3) | C101—P6—C121—C126 | 147.8 (3) |
C41—P3—C61—C66 | −87.0 (3) | C111—P6—C121—C126 | 34.3 (3) |
P2—P3—C61—C66 | 160.0 (3) | P5—P6—C121—C126 | −99.6 (3) |
C51—P3—C61—C62 | −158.0 (3) | C101—P6—C121—C122 | −41.0 (3) |
C41—P3—C61—C62 | 87.3 (3) | C111—P6—C121—C122 | −154.5 (3) |
P2—P3—C61—C62 | −25.8 (3) | P5—P6—C121—C122 | 71.6 (3) |
C66—C61—C62—C63 | −0.4 (5) | C126—C121—C122—C123 | −1.4 (6) |
P3—C61—C62—C63 | −174.8 (3) | P6—C121—C122—C123 | −172.7 (3) |
C61—C62—C63—C64 | −0.6 (6) | C121—C122—C123—C124 | 1.9 (6) |
C62—C63—C64—C65 | 0.8 (6) | C122—C123—C124—C125 | −2.0 (7) |
C63—C64—C65—C66 | 0.1 (6) | C123—C124—C125—C126 | 1.4 (7) |
C62—C61—C66—C65 | 1.2 (5) | C122—C121—C126—C125 | 0.9 (6) |
P3—C61—C66—C65 | 175.4 (3) | P6—C121—C126—C125 | 172.0 (3) |
C64—C65—C66—C61 | −1.0 (6) | C124—C125—C126—C121 | −0.9 (6) |
D—H···A | D—H | H···A | D···A | D—H···A |
C16—H16···P2 | 0.95 | 2.58 | 3.152 (4) | 119 |
C42—H42···Cl3i | 0.95 | 2.82 | 3.716 (4) | 157 |
C42—H42···P2 | 0.95 | 2.61 | 3.165 (4) | 118 |
C76—H76···P5 | 0.95 | 2.60 | 3.166 (4) | 118 |
C102—H102···P5 | 0.95 | 2.60 | 3.157 (4) | 118 |
C105—H105···Cl9ii | 0.95 | 2.82 | 3.623 (6) | 143 |
C123—H123···Cl4iii | 0.95 | 2.79 | 3.589 (6) | 143 |
Symmetry codes: (i) −x+1/2, y−1/2, z+1/2; (ii) −x+1, −y, z+1/2; (iii) −x+1/2, y−3/2, z+1/2. |
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