Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680602527X/ww2020sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680602527X/ww2020Isup2.hkl |
CCDC reference: 618340
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.004 Å
- Disorder in solvent or counterion
- R factor = 0.035
- wR factor = 0.084
- Data-to-parameter ratio = 18.4
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT223_ALERT_4_B Large Solvent/Anion H Ueq(max)/Ueq(min) ... 4.44 Ratio
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.86 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.57 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.77 Ratio PLAT221_ALERT_4_C Large Solvent/Anion C Ueq(max)/Ueq(min) ... 3.61 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for O1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C113 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C115 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2001); software used to prepare material for publication: SHELXTL.
[NiI(C18H15P)3]·0.5C4H10O | Z = 4 |
Mr = 1009.48 | F(000) = 2064 |
Triclinic, P1 | Dx = 1.415 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 13.072 (4) Å | Cell parameters from 958 reflections |
b = 20.035 (5) Å | θ = 2.7–22.2° |
c = 21.364 (6) Å | µ = 1.20 mm−1 |
α = 113.354 (4)° | T = 120 K |
β = 105.597 (4)° | Block, orange |
γ = 98.451 (4)° | 0.34 × 0.28 × 0.24 mm |
V = 4740 (2) Å3 |
Bruker APEX diffractometer | 21295 independent reflections |
Radiation source: fine-focus sealed tube, Bruker APEX | 17682 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
Detector resolution: 836.6 pixels mm-1 | θmax = 28.3°, θmin = 1.7° |
ω scans | h = −16→17 |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | k = −26→26 |
Tmin = 0.620, Tmax = 0.746 | l = −28→27 |
53243 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)] = 0.035 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.084 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0363P)2 + 0.8632P] where P = (Fo2 + 2Fc2)/3 |
21295 reflections | (Δ/σ)max = 0.002 |
1158 parameters | Δρmax = 1.50 e Å−3 |
7 restraints | Δρmin = −0.52 e Å−3 |
Experimental. Data collection was performed with four batch runs at φ = 0.00 ° (600 frames), at φ = 90.00 ° (600 frames), at φ = 180 ° (600 frames) and at φ = 270 ° (600 frames). Frame width = 0.30 ° in ω. Data were merged, corrected for decay, and treated with multi-scan absorption corrections. |
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 > 2σ(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 | Occ. (<1) | |
I1 | 0.372509 (13) | 0.373162 (9) | 0.243646 (8) | 0.02092 (5) | |
I2 | 0.912599 (14) | 0.852277 (9) | 0.249793 (9) | 0.02458 (5) | |
Ni1 | 0.33916 (2) | 0.248594 (16) | 0.256373 (16) | 0.01510 (7) | |
Ni2 | 0.89928 (2) | 0.717203 (17) | 0.239753 (16) | 0.01713 (7) | |
P1 | 0.32324 (5) | 0.26524 (3) | 0.36612 (3) | 0.01647 (13) | |
P2 | 0.20207 (5) | 0.15849 (4) | 0.14746 (3) | 0.01959 (13) | |
P3 | 0.50429 (5) | 0.22494 (3) | 0.26193 (3) | 0.01728 (13) | |
P4 | 0.92219 (5) | 0.74653 (4) | 0.35818 (3) | 0.01893 (13) | |
P5 | 0.73264 (5) | 0.63041 (4) | 0.15092 (3) | 0.01953 (13) | |
P6 | 1.05247 (5) | 0.68454 (4) | 0.22113 (3) | 0.01973 (13) | |
C1 | 0.5315 (2) | 0.29453 (15) | 0.47024 (13) | 0.0223 (5) | |
H1A | 0.5266 | 0.2431 | 0.4414 | 0.027* | |
C2 | 0.6246 (2) | 0.34042 (16) | 0.53225 (14) | 0.0271 (6) | |
H2A | 0.6830 | 0.3199 | 0.5458 | 0.032* | |
C3 | 0.6339 (2) | 0.41527 (16) | 0.57446 (14) | 0.0300 (6) | |
H3A | 0.6981 | 0.4460 | 0.6170 | 0.036* | |
C4 | 0.5500 (2) | 0.44549 (15) | 0.55494 (14) | 0.0280 (6) | |
H4A | 0.5565 | 0.4973 | 0.5837 | 0.034* | |
C5 | 0.4556 (2) | 0.40014 (14) | 0.49311 (13) | 0.0218 (5) | |
H5A | 0.3978 | 0.4212 | 0.4799 | 0.026* | |
C6 | 0.44505 (19) | 0.32392 (13) | 0.45022 (12) | 0.0175 (5) | |
C7 | 0.2051 (2) | 0.37034 (14) | 0.36474 (13) | 0.0228 (5) | |
H7A | 0.2429 | 0.3785 | 0.3350 | 0.027* | |
C8 | 0.1334 (2) | 0.41236 (15) | 0.38364 (14) | 0.0271 (6) | |
H8A | 0.1206 | 0.4480 | 0.3657 | 0.033* | |
C9 | 0.0804 (2) | 0.40254 (16) | 0.42872 (15) | 0.0317 (6) | |
H9A | 0.0315 | 0.4315 | 0.4420 | 0.038* | |
C10 | 0.0991 (2) | 0.35091 (18) | 0.45410 (17) | 0.0397 (7) | |
H10A | 0.0639 | 0.3447 | 0.4858 | 0.048* | |
C11 | 0.1690 (2) | 0.30746 (17) | 0.43389 (15) | 0.0319 (6) | |
H11A | 0.1804 | 0.2712 | 0.4513 | 0.038* | |
C12 | 0.22254 (19) | 0.31638 (14) | 0.38859 (13) | 0.0196 (5) | |
C13 | 0.3149 (2) | 0.17485 (14) | 0.44138 (13) | 0.0230 (5) | |
H13A | 0.3693 | 0.2165 | 0.4838 | 0.028* | |
C14 | 0.2750 (2) | 0.10862 (15) | 0.44409 (14) | 0.0272 (6) | |
H14A | 0.3024 | 0.1052 | 0.4883 | 0.033* | |
C15 | 0.1956 (2) | 0.04721 (15) | 0.38301 (15) | 0.0301 (6) | |
H15A | 0.1697 | 0.0013 | 0.3847 | 0.036* | |
C16 | 0.1543 (2) | 0.05375 (15) | 0.31927 (15) | 0.0312 (6) | |
H16A | 0.0982 | 0.0126 | 0.2774 | 0.037* | |
C17 | 0.1943 (2) | 0.11979 (14) | 0.31645 (14) | 0.0250 (6) | |
H17A | 0.1654 | 0.1235 | 0.2725 | 0.030* | |
C18 | 0.27621 (19) | 0.18119 (13) | 0.37706 (13) | 0.0180 (5) | |
C19 | 0.0540 (2) | 0.23585 (16) | 0.19018 (15) | 0.0331 (7) | |
H19A | 0.1147 | 0.2644 | 0.2352 | 0.040* | |
C20 | −0.0452 (2) | 0.25488 (18) | 0.18233 (17) | 0.0423 (8) | |
H20A | −0.0520 | 0.2959 | 0.2217 | 0.051* | |
C21 | −0.1330 (2) | 0.21414 (18) | 0.11755 (17) | 0.0415 (8) | |
H21A | −0.2010 | 0.2269 | 0.1118 | 0.050* | |
C22 | −0.1228 (2) | 0.15445 (19) | 0.06055 (16) | 0.0426 (8) | |
H22A | −0.1840 | 0.1260 | 0.0158 | 0.051* | |
C23 | −0.0237 (2) | 0.13601 (17) | 0.06837 (15) | 0.0355 (7) | |
H23A | −0.0170 | 0.0954 | 0.0287 | 0.043* | |
C24 | 0.0664 (2) | 0.17662 (14) | 0.13418 (13) | 0.0229 (5) | |
C25 | 0.0767 (2) | 0.01744 (15) | 0.12801 (14) | 0.0306 (6) | |
H25A | 0.0132 | 0.0354 | 0.1226 | 0.037* | |
C26 | 0.0691 (3) | −0.05227 (16) | 0.12779 (15) | 0.0405 (8) | |
H26A | 0.0003 | −0.0818 | 0.1222 | 0.049* | |
C27 | 0.1605 (3) | −0.07915 (16) | 0.13567 (16) | 0.0448 (9) | |
H27A | 0.1550 | −0.1265 | 0.1367 | 0.054* | |
C28 | 0.2598 (3) | −0.03745 (16) | 0.14207 (16) | 0.0408 (8) | |
H28A | 0.3225 | −0.0564 | 0.1465 | 0.049* | |
C29 | 0.2680 (2) | 0.03240 (15) | 0.14203 (14) | 0.0299 (6) | |
H29A | 0.3365 | 0.0608 | 0.1461 | 0.036* | |
C30 | 0.1772 (2) | 0.06158 (14) | 0.13607 (13) | 0.0243 (6) | |
C31 | 0.2256 (2) | 0.08183 (15) | 0.00974 (13) | 0.0255 (6) | |
H31A | 0.2242 | 0.0389 | 0.0186 | 0.031* | |
C32 | 0.2369 (2) | 0.07809 (16) | −0.05414 (14) | 0.0308 (6) | |
H32A | 0.2447 | 0.0331 | −0.0884 | 0.037* | |
C33 | 0.2370 (2) | 0.13969 (17) | −0.06799 (14) | 0.0316 (6) | |
H33A | 0.2445 | 0.1371 | −0.1119 | 0.038* | |
C34 | 0.2262 (2) | 0.20538 (16) | −0.01799 (14) | 0.0297 (6) | |
H34A | 0.2253 | 0.2476 | −0.0279 | 0.036* | |
C35 | 0.2165 (2) | 0.20980 (14) | 0.04642 (13) | 0.0245 (6) | |
H35A | 0.2102 | 0.2553 | 0.0809 | 0.029* | |
C36 | 0.21608 (19) | 0.14763 (14) | 0.06093 (13) | 0.0207 (5) | |
C37 | 0.4590 (2) | 0.11690 (14) | 0.30790 (14) | 0.0239 (6) | |
H37A | 0.3841 | 0.1124 | 0.2833 | 0.029* | |
C38 | 0.4819 (2) | 0.07447 (15) | 0.34514 (15) | 0.0310 (6) | |
H38A | 0.4230 | 0.0410 | 0.3457 | 0.037* | |
C39 | 0.5902 (3) | 0.08102 (16) | 0.38115 (14) | 0.0336 (7) | |
H39A | 0.6062 | 0.0528 | 0.4075 | 0.040* | |
C40 | 0.6755 (2) | 0.12854 (16) | 0.37898 (15) | 0.0321 (7) | |
H40A | 0.7502 | 0.1323 | 0.4031 | 0.039* | |
C41 | 0.6527 (2) | 0.17083 (15) | 0.34188 (14) | 0.0265 (6) | |
H41A | 0.7119 | 0.2036 | 0.3408 | 0.032* | |
C42 | 0.5437 (2) | 0.16576 (13) | 0.30616 (13) | 0.0196 (5) | |
C43 | 0.5650 (2) | 0.11893 (14) | 0.15382 (14) | 0.0257 (6) | |
H43A | 0.5846 | 0.0971 | 0.1859 | 0.031* | |
C44 | 0.5799 (2) | 0.08934 (16) | 0.08686 (15) | 0.0335 (7) | |
H44A | 0.6091 | 0.0472 | 0.0733 | 0.040* | |
C45 | 0.5522 (2) | 0.12126 (16) | 0.04034 (14) | 0.0324 (7) | |
H45A | 0.5625 | 0.1011 | −0.0052 | 0.039* | |
C46 | 0.5098 (2) | 0.18231 (15) | 0.05996 (14) | 0.0272 (6) | |
H46A | 0.4917 | 0.2046 | 0.0281 | 0.033* | |
C47 | 0.4934 (2) | 0.21150 (14) | 0.12607 (13) | 0.0232 (5) | |
H47A | 0.4628 | 0.2530 | 0.1389 | 0.028* | |
C48 | 0.52156 (19) | 0.17994 (13) | 0.17378 (13) | 0.0193 (5) | |
C49 | 0.7167 (2) | 0.31411 (15) | 0.29019 (14) | 0.0242 (6) | |
H49A | 0.7195 | 0.2718 | 0.2502 | 0.029* | |
C50 | 0.8042 (2) | 0.37984 (15) | 0.32763 (14) | 0.0279 (6) | |
H50A | 0.8667 | 0.3823 | 0.3131 | 0.033* | |
C51 | 0.8015 (2) | 0.44190 (15) | 0.38588 (14) | 0.0253 (6) | |
H51A | 0.8617 | 0.4870 | 0.4113 | 0.030* | |
C52 | 0.7104 (2) | 0.43798 (14) | 0.40694 (13) | 0.0236 (5) | |
H52A | 0.7085 | 0.4803 | 0.4473 | 0.028* | |
C53 | 0.6221 (2) | 0.37263 (13) | 0.36942 (13) | 0.0201 (5) | |
H53A | 0.5593 | 0.3707 | 0.3837 | 0.024* | |
C54 | 0.62460 (19) | 0.30961 (14) | 0.31071 (13) | 0.0186 (5) | |
C55 | 1.0919 (2) | 0.88253 (14) | 0.43217 (14) | 0.0237 (5) | |
H55A | 1.1126 | 0.8632 | 0.3905 | 0.028* | |
C56 | 1.1577 (2) | 0.95049 (15) | 0.49235 (14) | 0.0278 (6) | |
H56A | 1.2245 | 0.9765 | 0.4923 | 0.033* | |
C57 | 1.1271 (2) | 0.98070 (15) | 0.55246 (14) | 0.0299 (6) | |
H57A | 1.1723 | 1.0276 | 0.5933 | 0.036* | |
C58 | 1.0308 (2) | 0.94258 (15) | 0.55303 (14) | 0.0307 (6) | |
H58A | 1.0090 | 0.9635 | 0.5940 | 0.037* | |
C59 | 0.9654 (2) | 0.87318 (15) | 0.49334 (14) | 0.0266 (6) | |
H59A | 0.8997 | 0.8467 | 0.4943 | 0.032* | |
C60 | 0.9955 (2) | 0.84245 (14) | 0.43249 (13) | 0.0215 (5) | |
C61 | 1.0724 (2) | 0.72178 (14) | 0.46551 (14) | 0.0247 (6) | |
H61A | 1.0926 | 0.7748 | 0.4966 | 0.030* | |
C62 | 1.1248 (2) | 0.67629 (15) | 0.48899 (14) | 0.0254 (6) | |
H62A | 1.1811 | 0.6984 | 0.5361 | 0.030* | |
C63 | 1.0961 (2) | 0.59903 (14) | 0.44471 (14) | 0.0239 (5) | |
H63A | 1.1321 | 0.5680 | 0.4613 | 0.029* | |
C64 | 1.0146 (2) | 0.56727 (14) | 0.37603 (14) | 0.0239 (5) | |
H64A | 0.9944 | 0.5142 | 0.3453 | 0.029* | |
C65 | 0.9626 (2) | 0.61254 (14) | 0.35198 (13) | 0.0219 (5) | |
H65A | 0.9073 | 0.5902 | 0.3045 | 0.026* | |
C66 | 0.9899 (2) | 0.69015 (13) | 0.39620 (13) | 0.0193 (5) | |
C67 | 0.7424 (2) | 0.67626 (16) | 0.38347 (14) | 0.0311 (6) | |
H67A | 0.7878 | 0.6482 | 0.3980 | 0.037* | |
C68 | 0.6330 (2) | 0.66257 (19) | 0.38053 (15) | 0.0406 (8) | |
H68A | 0.6040 | 0.6244 | 0.3920 | 0.049* | |
C69 | 0.5669 (3) | 0.7038 (2) | 0.36117 (16) | 0.0466 (9) | |
H69A | 0.4926 | 0.6944 | 0.3596 | 0.056* | |
C70 | 0.6087 (2) | 0.7588 (2) | 0.34400 (16) | 0.0436 (8) | |
H70A | 0.5636 | 0.7879 | 0.3312 | 0.052* | |
C71 | 0.7168 (2) | 0.77174 (17) | 0.34548 (15) | 0.0344 (7) | |
H71A | 0.7448 | 0.8091 | 0.3328 | 0.041* | |
C72 | 0.7849 (2) | 0.73048 (15) | 0.36538 (13) | 0.0246 (6) | |
C73 | 0.6925 (2) | 0.53025 (15) | 0.20746 (14) | 0.0279 (6) | |
H73A | 0.7001 | 0.5748 | 0.2494 | 0.033* | |
C74 | 0.6742 (2) | 0.46085 (17) | 0.20863 (16) | 0.0340 (7) | |
H74A | 0.6689 | 0.4582 | 0.2511 | 0.041* | |
C75 | 0.6638 (2) | 0.39591 (17) | 0.14840 (17) | 0.0363 (7) | |
H75A | 0.6536 | 0.3486 | 0.1498 | 0.044* | |
C76 | 0.6681 (2) | 0.39965 (15) | 0.08599 (16) | 0.0327 (7) | |
H76A | 0.6599 | 0.3547 | 0.0442 | 0.039* | |
C77 | 0.6845 (2) | 0.46867 (14) | 0.08407 (15) | 0.0263 (6) | |
H77A | 0.6851 | 0.4704 | 0.0404 | 0.032* | |
C78 | 0.6999 (2) | 0.53547 (14) | 0.14548 (14) | 0.0223 (5) | |
C79 | 0.5100 (2) | 0.60836 (16) | 0.14447 (16) | 0.0330 (7) | |
H79A | 0.5094 | 0.5583 | 0.1371 | 0.040* | |
C80 | 0.4142 (2) | 0.63143 (17) | 0.14470 (18) | 0.0420 (8) | |
H80A | 0.3491 | 0.5973 | 0.1384 | 0.050* | |
C81 | 0.4139 (3) | 0.70374 (18) | 0.1541 (2) | 0.0508 (9) | |
H81A | 0.3489 | 0.7195 | 0.1542 | 0.061* | |
C82 | 0.5084 (3) | 0.75262 (18) | 0.1631 (2) | 0.0508 (9) | |
H82A | 0.5077 | 0.8019 | 0.1683 | 0.061* | |
C83 | 0.6044 (2) | 0.73100 (16) | 0.16485 (17) | 0.0364 (7) | |
H83A | 0.6697 | 0.7661 | 0.1728 | 0.044* | |
C84 | 0.6061 (2) | 0.65827 (14) | 0.15503 (14) | 0.0245 (6) | |
C85 | 0.6302 (2) | 0.61399 (15) | 0.00801 (14) | 0.0275 (6) | |
H85A | 0.5718 | 0.6295 | 0.0228 | 0.033* | |
C86 | 0.6272 (2) | 0.59749 (16) | −0.06231 (15) | 0.0328 (7) | |
H86A | 0.5670 | 0.6024 | −0.0951 | 0.039* | |
C87 | 0.7102 (2) | 0.57419 (15) | −0.08483 (15) | 0.0325 (7) | |
H87A | 0.7076 | 0.5635 | −0.1328 | 0.039* | |
C88 | 0.7981 (2) | 0.56615 (15) | −0.03761 (14) | 0.0295 (6) | |
H88A | 0.8551 | 0.5491 | −0.0534 | 0.035* | |
C89 | 0.8025 (2) | 0.58310 (14) | 0.03269 (14) | 0.0247 (6) | |
H89A | 0.8630 | 0.5779 | 0.0650 | 0.030* | |
C90 | 0.7194 (2) | 0.60769 (13) | 0.05663 (13) | 0.0203 (5) | |
C91 | 1.0265 (2) | 0.72711 (15) | 0.10907 (14) | 0.0278 (6) | |
H91A | 0.9937 | 0.7623 | 0.1353 | 0.033* | |
C92 | 1.0353 (2) | 0.72433 (15) | 0.04488 (14) | 0.0308 (6) | |
H92A | 1.0095 | 0.7582 | 0.0279 | 0.037* | |
C93 | 1.0812 (2) | 0.67262 (16) | 0.00563 (15) | 0.0338 (7) | |
H93A | 1.0875 | 0.6711 | −0.0382 | 0.041* | |
C94 | 1.1180 (2) | 0.62299 (17) | 0.03019 (15) | 0.0351 (7) | |
H94A | 1.1484 | 0.5867 | 0.0028 | 0.042* | |
C95 | 1.1105 (2) | 0.62610 (16) | 0.09464 (14) | 0.0287 (6) | |
H95A | 1.1363 | 0.5920 | 0.1112 | 0.034* | |
C96 | 1.0657 (2) | 0.67846 (14) | 0.13547 (13) | 0.0215 (5) | |
C97 | 1.2323 (3) | 0.81478 (16) | 0.27985 (17) | 0.0397 (7) | |
H97A | 1.2013 | 0.8171 | 0.2354 | 0.048* | |
C98 | 1.3268 (3) | 0.87046 (18) | 0.33422 (19) | 0.0533 (10) | |
H98A | 1.3598 | 0.9109 | 0.3269 | 0.064* | |
C99 | 1.3734 (3) | 0.86781 (17) | 0.39905 (18) | 0.0467 (8) | |
H99A | 1.4391 | 0.9056 | 0.4358 | 0.056* | |
C100 | 1.3241 (2) | 0.81035 (16) | 0.41002 (15) | 0.0347 (7) | |
H10B | 1.3554 | 0.8087 | 0.4548 | 0.042* | |
C101 | 1.2292 (2) | 0.75460 (15) | 0.35634 (14) | 0.0267 (6) | |
H10C | 1.1953 | 0.7153 | 0.3648 | 0.032* | |
C102 | 1.1826 (2) | 0.75573 (14) | 0.28980 (13) | 0.0233 (5) | |
C103 | 1.1830 (2) | 0.58598 (15) | 0.23836 (13) | 0.0256 (6) | |
H10D | 1.2469 | 0.6271 | 0.2559 | 0.031* | |
C104 | 1.1949 (2) | 0.51665 (15) | 0.23305 (14) | 0.0277 (6) | |
H10E | 1.2671 | 0.5108 | 0.2476 | 0.033* | |
C105 | 1.1036 (2) | 0.45621 (16) | 0.20696 (14) | 0.0308 (6) | |
H10F | 1.1126 | 0.4087 | 0.2032 | 0.037* | |
C106 | 0.9981 (2) | 0.46452 (15) | 0.18610 (15) | 0.0300 (6) | |
H10G | 0.9347 | 0.4229 | 0.1682 | 0.036* | |
C107 | 0.9857 (2) | 0.53386 (14) | 0.19152 (13) | 0.0246 (6) | |
H10H | 0.9133 | 0.5392 | 0.1768 | 0.030* | |
C108 | 1.0771 (2) | 0.59588 (13) | 0.21802 (13) | 0.0194 (5) | |
O1 | 0.7659 (3) | 0.0598 (2) | 0.2164 (2) | 0.0334 (8) | 0.66 |
C109 | 0.8717 (9) | 0.1066 (7) | 0.2313 (6) | 0.051 (2) | 0.66 |
H10I | 0.8628 | 0.1290 | 0.1970 | 0.061* | 0.66 |
H10J | 0.9213 | 0.0740 | 0.2212 | 0.061* | 0.66 |
C110 | 0.9261 (6) | 0.1685 (4) | 0.3065 (3) | 0.069 (2) | 0.66 |
H11B | 0.9968 | 0.1984 | 0.3112 | 0.103* | 0.66 |
H11C | 0.9397 | 0.1471 | 0.3409 | 0.103* | 0.66 |
H11D | 0.8780 | 0.2013 | 0.3173 | 0.103* | 0.66 |
C111 | 0.7688 (6) | 0.0107 (3) | 0.2478 (3) | 0.0526 (16) | 0.66 |
H11E | 0.7963 | 0.0399 | 0.3017 | 0.063* | 0.66 |
H11F | 0.8186 | −0.0206 | 0.2340 | 0.063* | 0.66 |
C112 | 0.6482 (11) | −0.0406 (7) | 0.2185 (8) | 0.082 (5) | 0.66 |
H11G | 0.6469 | −0.0770 | 0.2386 | 0.122* | 0.66 |
H11H | 0.6214 | −0.0682 | 0.1651 | 0.122* | 0.66 |
H11I | 0.6002 | −0.0091 | 0.2335 | 0.122* | 0.66 |
O2 | 0.7284 (6) | 0.0281 (4) | 0.2190 (4) | 0.0353 (16) | 0.34 |
C113 | 0.8474 (7) | 0.0570 (5) | 0.2610 (5) | 0.038 (2) | 0.34 |
H11J | 0.8839 | 0.0170 | 0.2434 | 0.046* | 0.34 |
H11K | 0.8609 | 0.0725 | 0.3134 | 0.046* | 0.34 |
C114 | 0.8930 (18) | 0.1233 (13) | 0.2515 (15) | 0.101 (12) | 0.34 |
H11L | 0.9715 | 0.1464 | 0.2827 | 0.151* | 0.34 |
H11M | 0.8521 | 0.1607 | 0.2651 | 0.151* | 0.34 |
H11N | 0.8854 | 0.1065 | 0.2002 | 0.151* | 0.34 |
C115 | 0.6734 (13) | −0.0311 (9) | 0.2296 (11) | 0.028 (3) | 0.34 |
H11O | 0.6880 | −0.0139 | 0.2823 | 0.034* | 0.34 |
H11P | 0.7009 | −0.0759 | 0.2112 | 0.034* | 0.34 |
C116 | 0.5484 (9) | −0.0521 (7) | 0.1876 (9) | 0.086 (5) | 0.34 |
H11Q | 0.5073 | −0.0812 | 0.2052 | 0.129* | 0.34 |
H11R | 0.5320 | −0.0828 | 0.1353 | 0.129* | 0.34 |
H11S | 0.5261 | −0.0056 | 0.1955 | 0.129* | 0.34 |
U11 | U22 | U33 | U12 | U13 | U23 | |
I1 | 0.02617 (9) | 0.01667 (8) | 0.02157 (9) | 0.00652 (7) | 0.00780 (7) | 0.01069 (7) |
I2 | 0.03065 (10) | 0.01779 (9) | 0.02470 (9) | 0.00770 (7) | 0.00580 (7) | 0.01157 (7) |
Ni1 | 0.01546 (15) | 0.01458 (15) | 0.01441 (15) | 0.00394 (12) | 0.00446 (12) | 0.00655 (12) |
Ni2 | 0.01837 (16) | 0.01562 (15) | 0.01658 (15) | 0.00488 (12) | 0.00465 (13) | 0.00764 (13) |
P1 | 0.0163 (3) | 0.0171 (3) | 0.0152 (3) | 0.0041 (2) | 0.0049 (2) | 0.0073 (2) |
P2 | 0.0208 (3) | 0.0176 (3) | 0.0152 (3) | 0.0001 (3) | 0.0040 (3) | 0.0060 (3) |
P3 | 0.0169 (3) | 0.0169 (3) | 0.0173 (3) | 0.0046 (2) | 0.0058 (3) | 0.0074 (3) |
P4 | 0.0215 (3) | 0.0173 (3) | 0.0185 (3) | 0.0056 (3) | 0.0077 (3) | 0.0084 (3) |
P5 | 0.0190 (3) | 0.0175 (3) | 0.0181 (3) | 0.0024 (3) | 0.0041 (3) | 0.0070 (3) |
P6 | 0.0215 (3) | 0.0188 (3) | 0.0188 (3) | 0.0071 (3) | 0.0069 (3) | 0.0084 (3) |
C1 | 0.0206 (13) | 0.0273 (14) | 0.0214 (13) | 0.0057 (11) | 0.0074 (11) | 0.0139 (11) |
C2 | 0.0199 (13) | 0.0392 (16) | 0.0255 (14) | 0.0055 (12) | 0.0045 (11) | 0.0215 (13) |
C3 | 0.0244 (14) | 0.0343 (16) | 0.0212 (13) | −0.0066 (12) | −0.0012 (11) | 0.0141 (12) |
C4 | 0.0325 (15) | 0.0224 (14) | 0.0209 (13) | −0.0030 (12) | 0.0067 (12) | 0.0077 (11) |
C5 | 0.0229 (13) | 0.0232 (13) | 0.0185 (12) | 0.0035 (11) | 0.0065 (11) | 0.0104 (11) |
C6 | 0.0189 (12) | 0.0191 (12) | 0.0142 (11) | 0.0019 (10) | 0.0063 (10) | 0.0084 (10) |
C7 | 0.0228 (13) | 0.0216 (13) | 0.0193 (12) | 0.0046 (11) | 0.0065 (11) | 0.0063 (11) |
C8 | 0.0322 (15) | 0.0245 (14) | 0.0225 (13) | 0.0119 (12) | 0.0073 (12) | 0.0091 (11) |
C9 | 0.0279 (15) | 0.0373 (16) | 0.0293 (15) | 0.0171 (13) | 0.0106 (12) | 0.0117 (13) |
C10 | 0.0413 (18) | 0.054 (2) | 0.0462 (19) | 0.0275 (16) | 0.0310 (16) | 0.0300 (17) |
C11 | 0.0385 (17) | 0.0429 (17) | 0.0373 (16) | 0.0235 (14) | 0.0237 (14) | 0.0296 (14) |
C12 | 0.0183 (12) | 0.0198 (13) | 0.0156 (12) | 0.0047 (10) | 0.0041 (10) | 0.0049 (10) |
C13 | 0.0272 (14) | 0.0200 (13) | 0.0198 (13) | 0.0035 (11) | 0.0086 (11) | 0.0082 (11) |
C14 | 0.0357 (16) | 0.0274 (14) | 0.0239 (14) | 0.0087 (12) | 0.0125 (12) | 0.0158 (12) |
C15 | 0.0383 (16) | 0.0208 (14) | 0.0337 (15) | 0.0046 (12) | 0.0165 (13) | 0.0139 (12) |
C16 | 0.0354 (16) | 0.0250 (15) | 0.0238 (14) | −0.0037 (12) | 0.0114 (12) | 0.0061 (12) |
C17 | 0.0264 (14) | 0.0271 (14) | 0.0190 (13) | 0.0004 (11) | 0.0079 (11) | 0.0107 (11) |
C18 | 0.0181 (12) | 0.0173 (12) | 0.0176 (12) | 0.0034 (10) | 0.0080 (10) | 0.0065 (10) |
C19 | 0.0243 (15) | 0.0327 (16) | 0.0257 (14) | 0.0029 (12) | 0.0037 (12) | 0.0028 (12) |
C20 | 0.0325 (17) | 0.0375 (18) | 0.0428 (18) | 0.0099 (14) | 0.0121 (15) | 0.0059 (15) |
C21 | 0.0247 (16) | 0.048 (2) | 0.049 (2) | 0.0125 (14) | 0.0101 (14) | 0.0211 (16) |
C22 | 0.0255 (16) | 0.059 (2) | 0.0288 (16) | 0.0075 (15) | −0.0005 (13) | 0.0146 (15) |
C23 | 0.0290 (16) | 0.0427 (18) | 0.0207 (14) | 0.0072 (13) | 0.0034 (12) | 0.0057 (13) |
C24 | 0.0196 (13) | 0.0245 (14) | 0.0207 (13) | 0.0022 (11) | 0.0061 (11) | 0.0086 (11) |
C25 | 0.0341 (16) | 0.0268 (15) | 0.0180 (13) | −0.0059 (12) | 0.0045 (12) | 0.0061 (11) |
C26 | 0.048 (2) | 0.0289 (16) | 0.0253 (15) | −0.0161 (14) | 0.0048 (14) | 0.0095 (13) |
C27 | 0.064 (2) | 0.0189 (15) | 0.0294 (16) | −0.0105 (15) | −0.0032 (16) | 0.0103 (13) |
C28 | 0.051 (2) | 0.0209 (15) | 0.0336 (16) | 0.0033 (14) | −0.0014 (15) | 0.0096 (13) |
C29 | 0.0338 (16) | 0.0208 (14) | 0.0255 (14) | 0.0007 (12) | 0.0039 (12) | 0.0084 (11) |
C30 | 0.0328 (15) | 0.0160 (12) | 0.0145 (12) | −0.0040 (11) | 0.0036 (11) | 0.0047 (10) |
C31 | 0.0258 (14) | 0.0244 (14) | 0.0208 (13) | 0.0053 (11) | 0.0050 (11) | 0.0081 (11) |
C32 | 0.0312 (15) | 0.0354 (16) | 0.0203 (13) | 0.0109 (13) | 0.0096 (12) | 0.0067 (12) |
C33 | 0.0293 (15) | 0.0457 (18) | 0.0177 (13) | 0.0067 (13) | 0.0074 (12) | 0.0147 (13) |
C34 | 0.0281 (15) | 0.0324 (16) | 0.0223 (14) | 0.0000 (12) | 0.0004 (12) | 0.0151 (12) |
C35 | 0.0254 (14) | 0.0220 (13) | 0.0186 (13) | 0.0014 (11) | 0.0024 (11) | 0.0075 (11) |
C36 | 0.0171 (12) | 0.0227 (13) | 0.0147 (12) | −0.0007 (10) | 0.0007 (10) | 0.0068 (10) |
C37 | 0.0264 (14) | 0.0209 (13) | 0.0249 (13) | 0.0086 (11) | 0.0101 (11) | 0.0099 (11) |
C38 | 0.0431 (17) | 0.0219 (14) | 0.0325 (15) | 0.0092 (13) | 0.0172 (14) | 0.0143 (12) |
C39 | 0.0528 (19) | 0.0278 (15) | 0.0225 (14) | 0.0167 (14) | 0.0096 (14) | 0.0145 (12) |
C40 | 0.0306 (16) | 0.0305 (15) | 0.0277 (15) | 0.0129 (13) | −0.0014 (12) | 0.0123 (13) |
C41 | 0.0262 (14) | 0.0229 (14) | 0.0255 (14) | 0.0085 (11) | 0.0065 (11) | 0.0078 (11) |
C42 | 0.0237 (13) | 0.0180 (12) | 0.0160 (12) | 0.0083 (10) | 0.0059 (10) | 0.0067 (10) |
C43 | 0.0277 (14) | 0.0230 (14) | 0.0235 (13) | 0.0076 (11) | 0.0084 (11) | 0.0084 (11) |
C44 | 0.0338 (16) | 0.0309 (16) | 0.0294 (15) | 0.0120 (13) | 0.0131 (13) | 0.0057 (13) |
C45 | 0.0296 (15) | 0.0391 (17) | 0.0180 (13) | 0.0038 (13) | 0.0103 (12) | 0.0039 (12) |
C46 | 0.0247 (14) | 0.0347 (16) | 0.0195 (13) | 0.0033 (12) | 0.0066 (11) | 0.0125 (12) |
C47 | 0.0193 (13) | 0.0240 (14) | 0.0235 (13) | 0.0039 (11) | 0.0063 (11) | 0.0098 (11) |
C48 | 0.0170 (12) | 0.0189 (12) | 0.0175 (12) | 0.0018 (10) | 0.0051 (10) | 0.0058 (10) |
C49 | 0.0203 (13) | 0.0251 (14) | 0.0221 (13) | 0.0051 (11) | 0.0073 (11) | 0.0065 (11) |
C50 | 0.0193 (13) | 0.0339 (15) | 0.0256 (14) | 0.0027 (11) | 0.0096 (11) | 0.0097 (12) |
C51 | 0.0212 (13) | 0.0240 (14) | 0.0236 (13) | −0.0006 (11) | 0.0036 (11) | 0.0094 (11) |
C52 | 0.0257 (14) | 0.0209 (13) | 0.0202 (13) | 0.0052 (11) | 0.0066 (11) | 0.0072 (11) |
C53 | 0.0199 (13) | 0.0217 (13) | 0.0213 (13) | 0.0062 (10) | 0.0080 (10) | 0.0119 (11) |
C54 | 0.0168 (12) | 0.0199 (12) | 0.0188 (12) | 0.0041 (10) | 0.0039 (10) | 0.0107 (10) |
C55 | 0.0285 (14) | 0.0223 (13) | 0.0227 (13) | 0.0091 (11) | 0.0080 (11) | 0.0128 (11) |
C56 | 0.0301 (15) | 0.0227 (14) | 0.0281 (14) | 0.0036 (11) | 0.0044 (12) | 0.0146 (12) |
C57 | 0.0383 (16) | 0.0173 (13) | 0.0234 (14) | 0.0066 (12) | 0.0005 (12) | 0.0063 (11) |
C58 | 0.0383 (17) | 0.0286 (15) | 0.0228 (14) | 0.0144 (13) | 0.0095 (12) | 0.0089 (12) |
C59 | 0.0270 (14) | 0.0286 (15) | 0.0255 (14) | 0.0105 (12) | 0.0109 (12) | 0.0117 (12) |
C60 | 0.0272 (14) | 0.0175 (12) | 0.0198 (12) | 0.0093 (11) | 0.0058 (11) | 0.0093 (10) |
C61 | 0.0277 (14) | 0.0195 (13) | 0.0213 (13) | 0.0035 (11) | 0.0058 (11) | 0.0070 (11) |
C62 | 0.0223 (13) | 0.0285 (14) | 0.0211 (13) | 0.0055 (11) | 0.0032 (11) | 0.0108 (11) |
C63 | 0.0233 (13) | 0.0249 (14) | 0.0288 (14) | 0.0087 (11) | 0.0094 (11) | 0.0165 (12) |
C64 | 0.0234 (13) | 0.0188 (13) | 0.0272 (14) | 0.0042 (11) | 0.0084 (11) | 0.0095 (11) |
C65 | 0.0208 (13) | 0.0233 (13) | 0.0187 (12) | 0.0041 (10) | 0.0056 (10) | 0.0085 (11) |
C66 | 0.0208 (13) | 0.0196 (12) | 0.0202 (12) | 0.0039 (10) | 0.0090 (10) | 0.0114 (10) |
C67 | 0.0318 (16) | 0.0390 (17) | 0.0211 (14) | 0.0061 (13) | 0.0133 (12) | 0.0111 (12) |
C68 | 0.0350 (17) | 0.051 (2) | 0.0255 (15) | −0.0053 (15) | 0.0154 (14) | 0.0103 (14) |
C69 | 0.0221 (16) | 0.072 (2) | 0.0277 (16) | 0.0036 (16) | 0.0099 (13) | 0.0089 (16) |
C70 | 0.0291 (16) | 0.061 (2) | 0.0338 (17) | 0.0195 (16) | 0.0108 (14) | 0.0134 (16) |
C71 | 0.0301 (16) | 0.0403 (17) | 0.0313 (16) | 0.0113 (13) | 0.0110 (13) | 0.0144 (14) |
C72 | 0.0235 (14) | 0.0259 (14) | 0.0176 (12) | 0.0040 (11) | 0.0073 (11) | 0.0046 (11) |
C73 | 0.0256 (14) | 0.0289 (15) | 0.0218 (13) | 0.0005 (11) | 0.0026 (11) | 0.0109 (12) |
C74 | 0.0306 (16) | 0.0397 (17) | 0.0302 (15) | 0.0016 (13) | 0.0021 (13) | 0.0234 (14) |
C75 | 0.0314 (16) | 0.0286 (16) | 0.0497 (19) | 0.0026 (13) | 0.0059 (14) | 0.0264 (15) |
C76 | 0.0324 (16) | 0.0189 (14) | 0.0411 (17) | 0.0021 (12) | 0.0134 (14) | 0.0101 (13) |
C77 | 0.0267 (14) | 0.0233 (14) | 0.0281 (14) | 0.0044 (11) | 0.0109 (12) | 0.0113 (12) |
C78 | 0.0178 (13) | 0.0206 (13) | 0.0231 (13) | 0.0010 (10) | 0.0024 (10) | 0.0097 (11) |
C79 | 0.0290 (15) | 0.0253 (15) | 0.0412 (17) | 0.0076 (12) | 0.0132 (13) | 0.0116 (13) |
C80 | 0.0245 (15) | 0.0340 (17) | 0.059 (2) | 0.0059 (13) | 0.0150 (15) | 0.0140 (16) |
C81 | 0.0254 (16) | 0.0377 (19) | 0.070 (2) | 0.0107 (14) | 0.0116 (16) | 0.0091 (17) |
C82 | 0.0321 (18) | 0.0288 (17) | 0.077 (3) | 0.0093 (14) | 0.0086 (17) | 0.0176 (17) |
C83 | 0.0232 (15) | 0.0299 (16) | 0.0500 (19) | 0.0052 (12) | 0.0095 (14) | 0.0155 (14) |
C84 | 0.0193 (13) | 0.0231 (14) | 0.0241 (13) | 0.0050 (11) | 0.0055 (11) | 0.0060 (11) |
C85 | 0.0246 (14) | 0.0263 (14) | 0.0251 (14) | 0.0040 (11) | 0.0028 (11) | 0.0108 (12) |
C86 | 0.0359 (16) | 0.0328 (16) | 0.0243 (14) | 0.0060 (13) | 0.0013 (13) | 0.0156 (13) |
C87 | 0.0425 (17) | 0.0283 (15) | 0.0201 (14) | 0.0005 (13) | 0.0074 (13) | 0.0106 (12) |
C88 | 0.0323 (16) | 0.0263 (15) | 0.0238 (14) | 0.0012 (12) | 0.0111 (12) | 0.0075 (12) |
C89 | 0.0216 (13) | 0.0229 (13) | 0.0240 (13) | −0.0011 (11) | 0.0038 (11) | 0.0108 (11) |
C90 | 0.0207 (13) | 0.0166 (12) | 0.0187 (12) | −0.0014 (10) | 0.0030 (10) | 0.0086 (10) |
C91 | 0.0346 (16) | 0.0210 (14) | 0.0236 (14) | 0.0043 (12) | 0.0091 (12) | 0.0083 (11) |
C92 | 0.0406 (17) | 0.0253 (15) | 0.0229 (14) | 0.0023 (12) | 0.0071 (13) | 0.0130 (12) |
C93 | 0.0398 (17) | 0.0351 (16) | 0.0217 (14) | 0.0010 (13) | 0.0122 (13) | 0.0111 (13) |
C94 | 0.0358 (17) | 0.0406 (17) | 0.0274 (15) | 0.0134 (14) | 0.0160 (13) | 0.0103 (13) |
C95 | 0.0290 (15) | 0.0326 (15) | 0.0270 (14) | 0.0122 (12) | 0.0112 (12) | 0.0140 (12) |
C96 | 0.0197 (13) | 0.0209 (13) | 0.0202 (12) | 0.0014 (10) | 0.0068 (10) | 0.0076 (10) |
C97 | 0.0441 (19) | 0.0284 (16) | 0.0339 (16) | −0.0032 (14) | 0.0025 (14) | 0.0145 (14) |
C98 | 0.054 (2) | 0.0330 (18) | 0.053 (2) | −0.0104 (16) | −0.0005 (18) | 0.0210 (17) |
C99 | 0.0387 (19) | 0.0292 (17) | 0.0416 (19) | −0.0045 (14) | −0.0066 (15) | 0.0055 (14) |
C100 | 0.0342 (16) | 0.0304 (16) | 0.0264 (15) | 0.0098 (13) | 0.0013 (13) | 0.0065 (12) |
C101 | 0.0272 (14) | 0.0265 (14) | 0.0236 (14) | 0.0084 (12) | 0.0077 (12) | 0.0095 (11) |
C102 | 0.0238 (14) | 0.0204 (13) | 0.0213 (13) | 0.0072 (11) | 0.0070 (11) | 0.0056 (11) |
C103 | 0.0265 (14) | 0.0276 (14) | 0.0194 (13) | 0.0089 (11) | 0.0063 (11) | 0.0086 (11) |
C104 | 0.0344 (16) | 0.0307 (15) | 0.0199 (13) | 0.0191 (13) | 0.0092 (12) | 0.0104 (12) |
C105 | 0.0466 (18) | 0.0246 (15) | 0.0240 (14) | 0.0167 (13) | 0.0124 (13) | 0.0117 (12) |
C106 | 0.0373 (16) | 0.0217 (14) | 0.0282 (15) | 0.0047 (12) | 0.0128 (13) | 0.0096 (12) |
C107 | 0.0255 (14) | 0.0260 (14) | 0.0205 (13) | 0.0082 (11) | 0.0074 (11) | 0.0093 (11) |
C108 | 0.0243 (13) | 0.0192 (12) | 0.0162 (12) | 0.0091 (10) | 0.0081 (10) | 0.0080 (10) |
O1 | 0.027 (2) | 0.037 (2) | 0.0372 (19) | 0.0094 (16) | 0.0085 (16) | 0.0203 (18) |
C109 | 0.042 (4) | 0.049 (4) | 0.051 (4) | −0.002 (3) | 0.025 (4) | 0.012 (3) |
C110 | 0.038 (3) | 0.054 (4) | 0.059 (4) | −0.003 (3) | 0.014 (3) | −0.017 (3) |
C111 | 0.071 (5) | 0.047 (4) | 0.042 (3) | 0.037 (4) | 0.015 (3) | 0.020 (3) |
C112 | 0.127 (12) | 0.033 (4) | 0.065 (7) | −0.014 (5) | 0.039 (7) | 0.014 (4) |
O2 | 0.036 (5) | 0.038 (5) | 0.039 (4) | 0.017 (4) | 0.019 (4) | 0.018 (4) |
C113 | 0.020 (5) | 0.033 (5) | 0.049 (6) | 0.005 (4) | 0.002 (4) | 0.014 (4) |
C114 | 0.054 (14) | 0.13 (3) | 0.18 (3) | 0.069 (18) | 0.047 (18) | 0.11 (3) |
C115 | 0.029 (6) | 0.032 (8) | 0.041 (7) | 0.027 (7) | 0.023 (6) | 0.020 (7) |
C116 | 0.041 (7) | 0.062 (9) | 0.175 (16) | 0.023 (6) | 0.039 (9) | 0.072 (10) |
I1—Ni1 | 2.6028 (7) | C55—C60 | 1.394 (3) |
I2—Ni2 | 2.6041 (8) | C55—H55A | 0.9500 |
Ni1—P3 | 2.2596 (9) | C56—C57 | 1.380 (4) |
Ni1—P1 | 2.3054 (9) | C56—H56A | 0.9500 |
Ni1—P2 | 2.3153 (8) | C57—C58 | 1.379 (4) |
Ni2—P4 | 2.2800 (9) | C57—H57A | 0.9500 |
Ni2—P6 | 2.2812 (9) | C58—C59 | 1.396 (4) |
Ni2—P5 | 2.3276 (8) | C58—H58A | 0.9500 |
P1—C18 | 1.831 (2) | C59—C60 | 1.392 (3) |
P1—C12 | 1.833 (2) | C59—H59A | 0.9500 |
P1—C6 | 1.839 (2) | C61—C62 | 1.383 (4) |
P2—C30 | 1.825 (3) | C61—C66 | 1.398 (3) |
P2—C24 | 1.833 (3) | C61—H61A | 0.9500 |
P2—C36 | 1.837 (2) | C62—C63 | 1.382 (3) |
P3—C48 | 1.831 (2) | C62—H62A | 0.9500 |
P3—C42 | 1.836 (2) | C63—C64 | 1.383 (3) |
P3—C54 | 1.836 (2) | C63—H63A | 0.9500 |
P4—C66 | 1.831 (2) | C64—C65 | 1.383 (3) |
P4—C60 | 1.831 (3) | C64—H64A | 0.9500 |
P4—C72 | 1.835 (3) | C65—C66 | 1.389 (3) |
P5—C90 | 1.832 (3) | C65—H65A | 0.9500 |
P5—C84 | 1.835 (3) | C67—C72 | 1.382 (4) |
P5—C78 | 1.837 (3) | C67—C68 | 1.394 (4) |
P6—C108 | 1.830 (2) | C67—H67A | 0.9500 |
P6—C102 | 1.835 (3) | C68—C69 | 1.375 (5) |
P6—C96 | 1.842 (3) | C68—H68A | 0.9500 |
C1—C2 | 1.386 (3) | C69—C70 | 1.378 (5) |
C1—C6 | 1.393 (3) | C69—H69A | 0.9500 |
C1—H1A | 0.9500 | C70—C71 | 1.389 (4) |
C2—C3 | 1.376 (4) | C70—H70A | 0.9500 |
C2—H2A | 0.9500 | C71—C72 | 1.395 (4) |
C3—C4 | 1.376 (4) | C71—H71A | 0.9500 |
C3—H3A | 0.9500 | C73—C74 | 1.387 (4) |
C4—C5 | 1.391 (3) | C73—C78 | 1.396 (4) |
C4—H4A | 0.9500 | C73—H73A | 0.9500 |
C5—C6 | 1.397 (3) | C74—C75 | 1.376 (4) |
C5—H5A | 0.9500 | C74—H74A | 0.9500 |
C7—C8 | 1.384 (3) | C75—C76 | 1.380 (4) |
C7—C12 | 1.388 (3) | C75—H75A | 0.9500 |
C7—H7A | 0.9500 | C76—C77 | 1.387 (4) |
C8—C9 | 1.384 (4) | C76—H76A | 0.9500 |
C8—H8A | 0.9500 | C77—C78 | 1.393 (3) |
C9—C10 | 1.368 (4) | C77—H77A | 0.9500 |
C9—H9A | 0.9500 | C79—C84 | 1.388 (4) |
C10—C11 | 1.389 (4) | C79—C80 | 1.398 (4) |
C10—H10A | 0.9500 | C79—H79A | 0.9500 |
C11—C12 | 1.386 (3) | C80—C81 | 1.382 (4) |
C11—H11A | 0.9500 | C80—H80A | 0.9500 |
C13—C14 | 1.382 (3) | C81—C82 | 1.374 (4) |
C13—C18 | 1.394 (3) | C81—H81A | 0.9500 |
C13—H13A | 0.9500 | C82—C83 | 1.383 (4) |
C14—C15 | 1.385 (4) | C82—H82A | 0.9500 |
C14—H14A | 0.9500 | C83—C84 | 1.392 (4) |
C15—C16 | 1.389 (4) | C83—H83A | 0.9500 |
C15—H15A | 0.9500 | C85—C86 | 1.392 (4) |
C16—C17 | 1.380 (4) | C85—C90 | 1.396 (3) |
C16—H16A | 0.9500 | C85—H85A | 0.9500 |
C17—C18 | 1.393 (3) | C86—C87 | 1.370 (4) |
C17—H17A | 0.9500 | C86—H86A | 0.9500 |
C19—C24 | 1.378 (4) | C87—C88 | 1.387 (4) |
C19—C20 | 1.391 (4) | C87—H87A | 0.9500 |
C19—H19A | 0.9500 | C88—C89 | 1.385 (4) |
C20—C21 | 1.369 (4) | C88—H88A | 0.9500 |
C20—H20A | 0.9500 | C89—C90 | 1.394 (3) |
C21—C22 | 1.382 (4) | C89—H89A | 0.9500 |
C21—H21A | 0.9500 | C91—C92 | 1.386 (4) |
C22—C23 | 1.383 (4) | C91—C96 | 1.399 (4) |
C22—H22A | 0.9500 | C91—H91A | 0.9500 |
C23—C24 | 1.395 (4) | C92—C93 | 1.379 (4) |
C23—H23A | 0.9500 | C92—H92A | 0.9500 |
C25—C26 | 1.384 (4) | C93—C94 | 1.383 (4) |
C25—C30 | 1.398 (4) | C93—H93A | 0.9500 |
C25—H25A | 0.9500 | C94—C95 | 1.384 (4) |
C26—C27 | 1.378 (5) | C94—H94A | 0.9500 |
C26—H26A | 0.9500 | C95—C96 | 1.391 (3) |
C27—C28 | 1.378 (4) | C95—H95A | 0.9500 |
C27—H27A | 0.9500 | C97—C102 | 1.383 (4) |
C28—C29 | 1.388 (4) | C97—C98 | 1.384 (4) |
C28—H28A | 0.9500 | C97—H97A | 0.9500 |
C29—C30 | 1.396 (4) | C98—C99 | 1.381 (4) |
C29—H29A | 0.9500 | C98—H98A | 0.9500 |
C31—C32 | 1.386 (4) | C99—C100 | 1.368 (4) |
C31—C36 | 1.388 (3) | C99—H99A | 0.9500 |
C31—H31A | 0.9500 | C100—C101 | 1.384 (4) |
C32—C33 | 1.378 (4) | C100—H10B | 0.9500 |
C32—H32A | 0.9500 | C101—C102 | 1.398 (3) |
C33—C34 | 1.384 (4) | C101—H10C | 0.9500 |
C33—H33A | 0.9500 | C103—C104 | 1.384 (4) |
C34—C35 | 1.385 (4) | C103—C108 | 1.403 (3) |
C34—H34A | 0.9500 | C103—H10D | 0.9500 |
C35—C36 | 1.397 (3) | C104—C105 | 1.373 (4) |
C35—H35A | 0.9500 | C104—H10E | 0.9500 |
C37—C42 | 1.385 (3) | C105—C106 | 1.387 (4) |
C37—C38 | 1.389 (3) | C105—H10F | 0.9500 |
C37—H37A | 0.9500 | C106—C107 | 1.385 (4) |
C38—C39 | 1.375 (4) | C106—H10G | 0.9500 |
C38—H38A | 0.9500 | C107—C108 | 1.391 (3) |
C39—C40 | 1.379 (4) | C107—H10H | 0.9500 |
C39—H39A | 0.9500 | O1—C111 | 1.394 (7) |
C40—C41 | 1.384 (4) | O1—C109 | 1.427 (10) |
C40—H40A | 0.9500 | C109—C110 | 1.474 (12) |
C41—C42 | 1.391 (3) | C109—H10I | 0.9900 |
C41—H41A | 0.9500 | C109—H10J | 0.9900 |
C43—C48 | 1.385 (3) | C110—H11B | 0.9800 |
C43—C44 | 1.396 (4) | C110—H11C | 0.9800 |
C43—H43A | 0.9500 | C110—H11D | 0.9800 |
C44—C45 | 1.381 (4) | C111—C112 | 1.556 (13) |
C44—H44A | 0.9500 | C111—H11E | 0.9900 |
C45—C46 | 1.377 (4) | C111—H11F | 0.9900 |
C45—H45A | 0.9500 | C112—H11G | 0.9800 |
C46—C47 | 1.389 (3) | C112—H11H | 0.9800 |
C46—H46A | 0.9500 | C112—H11I | 0.9800 |
C47—C48 | 1.397 (3) | O2—C115 | 1.423 (15) |
C47—H47A | 0.9500 | O2—C113 | 1.461 (10) |
C49—C50 | 1.383 (4) | C113—C114 | 1.486 (18) |
C49—C54 | 1.390 (3) | C113—H11J | 0.9900 |
C49—H49A | 0.9500 | C113—H11K | 0.9900 |
C50—C51 | 1.380 (4) | C114—H11L | 0.9800 |
C50—H50A | 0.9500 | C114—H11M | 0.9800 |
C51—C52 | 1.384 (3) | C114—H11N | 0.9800 |
C51—H51A | 0.9500 | C115—C116 | 1.537 (18) |
C52—C53 | 1.384 (3) | C115—H11O | 0.9900 |
C52—H52A | 0.9500 | C115—H11P | 0.9900 |
C53—C54 | 1.395 (3) | C116—H11Q | 0.9800 |
C53—H53A | 0.9500 | C116—H11R | 0.9800 |
C55—C56 | 1.386 (3) | C116—H11S | 0.9800 |
P3—Ni1—P1 | 105.34 (2) | C52—C53—H53A | 119.8 |
P3—Ni1—P2 | 109.96 (3) | C54—C53—H53A | 119.8 |
P1—Ni1—P2 | 119.97 (3) | C49—C54—C53 | 118.8 (2) |
P3—Ni1—I1 | 100.38 (2) | C49—C54—P3 | 122.58 (19) |
P1—Ni1—I1 | 113.73 (2) | C53—C54—P3 | 118.62 (18) |
P2—Ni1—I1 | 105.72 (3) | C56—C55—C60 | 120.3 (2) |
P4—Ni2—P6 | 106.95 (3) | C56—C55—H55A | 119.9 |
P4—Ni2—P5 | 116.77 (3) | C60—C55—H55A | 119.9 |
P6—Ni2—P5 | 113.82 (3) | C57—C56—C55 | 120.6 (3) |
P4—Ni2—I2 | 98.22 (2) | C57—C56—H56A | 119.7 |
P6—Ni2—I2 | 108.67 (2) | C55—C56—H56A | 119.7 |
P5—Ni2—I2 | 111.11 (2) | C58—C57—C56 | 119.8 (2) |
C18—P1—C12 | 101.16 (11) | C58—C57—H57A | 120.1 |
C18—P1—C6 | 102.89 (11) | C56—C57—H57A | 120.1 |
C12—P1—C6 | 99.64 (11) | C57—C58—C59 | 120.0 (3) |
C18—P1—Ni1 | 118.71 (8) | C57—C58—H58A | 120.0 |
C12—P1—Ni1 | 113.40 (8) | C59—C58—H58A | 120.0 |
C6—P1—Ni1 | 118.11 (8) | C60—C59—C58 | 120.6 (3) |
C30—P2—C24 | 105.12 (12) | C60—C59—H59A | 119.7 |
C30—P2—C36 | 102.73 (11) | C58—C59—H59A | 119.7 |
C24—P2—C36 | 99.78 (11) | C59—C60—C55 | 118.7 (2) |
C30—P2—Ni1 | 114.77 (8) | C59—C60—P4 | 122.0 (2) |
C24—P2—Ni1 | 113.52 (8) | C55—C60—P4 | 118.93 (19) |
C36—P2—Ni1 | 118.93 (8) | C62—C61—C66 | 120.3 (2) |
C48—P3—C42 | 104.30 (11) | C62—C61—H61A | 119.8 |
C48—P3—C54 | 100.51 (11) | C66—C61—H61A | 119.8 |
C42—P3—C54 | 103.04 (11) | C63—C62—C61 | 120.7 (2) |
C48—P3—Ni1 | 115.28 (8) | C63—C62—H62A | 119.6 |
C42—P3—Ni1 | 116.74 (8) | C61—C62—H62A | 119.6 |
C54—P3—Ni1 | 114.91 (8) | C62—C63—C64 | 119.4 (2) |
C66—P4—C60 | 100.63 (11) | C62—C63—H63A | 120.3 |
C66—P4—C72 | 104.28 (12) | C64—C63—H63A | 120.3 |
C60—P4—C72 | 102.56 (12) | C65—C64—C63 | 120.2 (2) |
C66—P4—Ni2 | 117.16 (8) | C65—C64—H64A | 119.9 |
C60—P4—Ni2 | 121.61 (8) | C63—C64—H64A | 119.9 |
C72—P4—Ni2 | 108.49 (8) | C64—C65—C66 | 121.0 (2) |
C90—P5—C84 | 101.51 (12) | C64—C65—H65A | 119.5 |
C90—P5—C78 | 101.66 (11) | C66—C65—H65A | 119.5 |
C84—P5—C78 | 102.71 (12) | C65—C66—C61 | 118.4 (2) |
C90—P5—Ni2 | 115.01 (8) | C65—C66—P4 | 118.07 (18) |
C84—P5—Ni2 | 116.57 (8) | C61—C66—P4 | 123.41 (19) |
C78—P5—Ni2 | 117.04 (8) | C72—C67—C68 | 120.3 (3) |
C108—P6—C102 | 102.58 (11) | C72—C67—H67A | 119.9 |
C108—P6—C96 | 101.74 (11) | C68—C67—H67A | 119.9 |
C102—P6—C96 | 101.88 (12) | C69—C68—C67 | 120.6 (3) |
C108—P6—Ni2 | 121.16 (8) | C69—C68—H68A | 119.7 |
C102—P6—Ni2 | 112.95 (8) | C67—C68—H68A | 119.7 |
C96—P6—Ni2 | 114.10 (8) | C68—C69—C70 | 119.7 (3) |
C2—C1—C6 | 120.0 (2) | C68—C69—H69A | 120.1 |
C2—C1—H1A | 120.0 | C70—C69—H69A | 120.1 |
C6—C1—H1A | 120.0 | C69—C70—C71 | 119.9 (3) |
C3—C2—C1 | 121.0 (3) | C69—C70—H70A | 120.0 |
C3—C2—H2A | 119.5 | C71—C70—H70A | 120.0 |
C1—C2—H2A | 119.5 | C70—C71—C72 | 120.8 (3) |
C4—C3—C2 | 119.8 (2) | C70—C71—H71A | 119.6 |
C4—C3—H3A | 120.1 | C72—C71—H71A | 119.6 |
C2—C3—H3A | 120.1 | C67—C72—C71 | 118.6 (3) |
C3—C4—C5 | 120.0 (3) | C67—C72—P4 | 124.0 (2) |
C3—C4—H4A | 120.0 | C71—C72—P4 | 117.1 (2) |
C5—C4—H4A | 120.0 | C74—C73—C78 | 120.9 (3) |
C4—C5—C6 | 120.6 (2) | C74—C73—H73A | 119.5 |
C4—C5—H5A | 119.7 | C78—C73—H73A | 119.5 |
C6—C5—H5A | 119.7 | C75—C74—C73 | 120.1 (3) |
C1—C6—C5 | 118.6 (2) | C75—C74—H74A | 119.9 |
C1—C6—P1 | 120.72 (19) | C73—C74—H74A | 119.9 |
C5—C6—P1 | 120.58 (18) | C74—C75—C76 | 119.8 (3) |
C8—C7—C12 | 121.0 (2) | C74—C75—H75A | 120.1 |
C8—C7—H7A | 119.5 | C76—C75—H75A | 120.1 |
C12—C7—H7A | 119.5 | C75—C76—C77 | 120.3 (3) |
C9—C8—C7 | 120.0 (3) | C75—C76—H76A | 119.8 |
C9—C8—H8A | 120.0 | C77—C76—H76A | 119.8 |
C7—C8—H8A | 120.0 | C76—C77—C78 | 120.7 (3) |
C10—C9—C8 | 119.6 (3) | C76—C77—H77A | 119.6 |
C10—C9—H9A | 120.2 | C78—C77—H77A | 119.6 |
C8—C9—H9A | 120.2 | C77—C78—C73 | 118.0 (2) |
C9—C10—C11 | 120.5 (3) | C77—C78—P5 | 124.2 (2) |
C9—C10—H10A | 119.8 | C73—C78—P5 | 117.8 (2) |
C11—C10—H10A | 119.8 | C84—C79—C80 | 120.3 (3) |
C12—C11—C10 | 120.7 (3) | C84—C79—H79A | 119.8 |
C12—C11—H11A | 119.6 | C80—C79—H79A | 119.8 |
C10—C11—H11A | 119.6 | C81—C80—C79 | 120.1 (3) |
C11—C12—C7 | 118.2 (2) | C81—C80—H80A | 119.9 |
C11—C12—P1 | 122.00 (19) | C79—C80—H80A | 119.9 |
C7—C12—P1 | 119.61 (19) | C82—C81—C80 | 119.5 (3) |
C14—C13—C18 | 120.7 (2) | C82—C81—H81A | 120.2 |
C14—C13—H13A | 119.7 | C80—C81—H81A | 120.2 |
C18—C13—H13A | 119.7 | C81—C82—C83 | 120.8 (3) |
C13—C14—C15 | 120.7 (2) | C81—C82—H82A | 119.6 |
C13—C14—H14A | 119.7 | C83—C82—H82A | 119.6 |
C15—C14—H14A | 119.7 | C82—C83—C84 | 120.5 (3) |
C14—C15—C16 | 119.0 (2) | C82—C83—H83A | 119.7 |
C14—C15—H15A | 120.5 | C84—C83—H83A | 119.7 |
C16—C15—H15A | 120.5 | C79—C84—C83 | 118.7 (2) |
C17—C16—C15 | 120.3 (2) | C79—C84—P5 | 122.6 (2) |
C17—C16—H16A | 119.8 | C83—C84—P5 | 118.6 (2) |
C15—C16—H16A | 119.8 | C86—C85—C90 | 119.8 (3) |
C16—C17—C18 | 121.1 (2) | C86—C85—H85A | 120.1 |
C16—C17—H17A | 119.5 | C90—C85—H85A | 120.1 |
C18—C17—H17A | 119.5 | C87—C86—C85 | 120.8 (3) |
C17—C18—C13 | 118.2 (2) | C87—C86—H86A | 119.6 |
C17—C18—P1 | 116.89 (18) | C85—C86—H86A | 119.6 |
C13—C18—P1 | 124.94 (18) | C86—C87—C88 | 120.0 (3) |
C24—C19—C20 | 121.6 (3) | C86—C87—H87A | 120.0 |
C24—C19—H19A | 119.2 | C88—C87—H87A | 120.0 |
C20—C19—H19A | 119.2 | C89—C88—C87 | 119.7 (3) |
C21—C20—C19 | 119.5 (3) | C89—C88—H88A | 120.2 |
C21—C20—H20A | 120.2 | C87—C88—H88A | 120.2 |
C19—C20—H20A | 120.2 | C88—C89—C90 | 120.9 (2) |
C20—C21—C22 | 120.0 (3) | C88—C89—H89A | 119.5 |
C20—C21—H21A | 120.0 | C90—C89—H89A | 119.5 |
C22—C21—H21A | 120.0 | C89—C90—C85 | 118.7 (2) |
C21—C22—C23 | 120.3 (3) | C89—C90—P5 | 118.17 (19) |
C21—C22—H22A | 119.8 | C85—C90—P5 | 123.1 (2) |
C23—C22—H22A | 119.8 | C92—C91—C96 | 120.5 (3) |
C22—C23—C24 | 120.4 (3) | C92—C91—H91A | 119.7 |
C22—C23—H23A | 119.8 | C96—C91—H91A | 119.7 |
C24—C23—H23A | 119.8 | C93—C92—C91 | 120.3 (3) |
C19—C24—C23 | 118.1 (2) | C93—C92—H92A | 119.9 |
C19—C24—P2 | 118.8 (2) | C91—C92—H92A | 119.9 |
C23—C24—P2 | 123.0 (2) | C92—C93—C94 | 119.8 (3) |
C26—C25—C30 | 120.5 (3) | C92—C93—H93A | 120.1 |
C26—C25—H25A | 119.8 | C94—C93—H93A | 120.1 |
C30—C25—H25A | 119.8 | C93—C94—C95 | 120.1 (3) |
C27—C26—C25 | 120.5 (3) | C93—C94—H94A | 120.0 |
C27—C26—H26A | 119.7 | C95—C94—H94A | 120.0 |
C25—C26—H26A | 119.7 | C94—C95—C96 | 120.9 (3) |
C26—C27—C28 | 120.1 (3) | C94—C95—H95A | 119.5 |
C26—C27—H27A | 120.0 | C96—C95—H95A | 119.5 |
C28—C27—H27A | 120.0 | C95—C96—C91 | 118.3 (2) |
C27—C28—C29 | 119.7 (3) | C95—C96—P6 | 122.8 (2) |
C27—C28—H28A | 120.1 | C91—C96—P6 | 118.89 (19) |
C29—C28—H28A | 120.1 | C102—C97—C98 | 120.4 (3) |
C28—C29—C30 | 121.1 (3) | C102—C97—H97A | 119.8 |
C28—C29—H29A | 119.5 | C98—C97—H97A | 119.8 |
C30—C29—H29A | 119.5 | C99—C98—C97 | 120.6 (3) |
C29—C30—C25 | 118.1 (2) | C99—C98—H98A | 119.7 |
C29—C30—P2 | 117.06 (19) | C97—C98—H98A | 119.7 |
C25—C30—P2 | 124.6 (2) | C100—C99—C98 | 119.5 (3) |
C32—C31—C36 | 120.7 (3) | C100—C99—H99A | 120.3 |
C32—C31—H31A | 119.6 | C98—C99—H99A | 120.3 |
C36—C31—H31A | 119.6 | C99—C100—C101 | 120.5 (3) |
C33—C32—C31 | 120.0 (3) | C99—C100—H10B | 119.8 |
C33—C32—H32A | 120.0 | C101—C100—H10B | 119.8 |
C31—C32—H32A | 120.0 | C100—C101—C102 | 120.5 (3) |
C32—C33—C34 | 120.0 (2) | C100—C101—H10C | 119.7 |
C32—C33—H33A | 120.0 | C102—C101—H10C | 119.7 |
C34—C33—H33A | 120.0 | C97—C102—C101 | 118.4 (2) |
C33—C34—C35 | 120.2 (3) | C97—C102—P6 | 121.4 (2) |
C33—C34—H34A | 119.9 | C101—C102—P6 | 120.1 (2) |
C35—C34—H34A | 119.9 | C104—C103—C108 | 120.5 (3) |
C34—C35—C36 | 120.3 (2) | C104—C103—H10D | 119.8 |
C34—C35—H35A | 119.9 | C108—C103—H10D | 119.8 |
C36—C35—H35A | 119.9 | C105—C104—C103 | 120.6 (3) |
C31—C36—C35 | 118.8 (2) | C105—C104—H10E | 119.7 |
C31—C36—P2 | 124.0 (2) | C103—C104—H10E | 119.7 |
C35—C36—P2 | 117.23 (19) | C104—C105—C106 | 119.9 (3) |
C42—C37—C38 | 121.0 (2) | C104—C105—H10F | 120.0 |
C42—C37—H37A | 119.5 | C106—C105—H10F | 120.0 |
C38—C37—H37A | 119.5 | C107—C106—C105 | 119.6 (3) |
C39—C38—C37 | 119.8 (3) | C107—C106—H10G | 120.2 |
C39—C38—H38A | 120.1 | C105—C106—H10G | 120.2 |
C37—C38—H38A | 120.1 | C106—C107—C108 | 121.4 (2) |
C38—C39—C40 | 119.9 (3) | C106—C107—H10H | 119.3 |
C38—C39—H39A | 120.0 | C108—C107—H10H | 119.3 |
C40—C39—H39A | 120.0 | C107—C108—C103 | 118.0 (2) |
C39—C40—C41 | 120.3 (3) | C107—C108—P6 | 118.21 (19) |
C39—C40—H40A | 119.8 | C103—C108—P6 | 123.78 (19) |
C41—C40—H40A | 119.8 | C111—O1—C109 | 115.0 (6) |
C40—C41—C42 | 120.5 (3) | O1—C109—C110 | 115.2 (8) |
C40—C41—H41A | 119.8 | O1—C109—H10I | 108.5 |
C42—C41—H41A | 119.8 | C110—C109—H10I | 108.5 |
C37—C42—C41 | 118.5 (2) | O1—C109—H10J | 108.5 |
C37—C42—P3 | 117.32 (18) | C110—C109—H10J | 108.5 |
C41—C42—P3 | 124.0 (2) | H10I—C109—H10J | 107.5 |
C48—C43—C44 | 120.4 (3) | O1—C111—C112 | 107.0 (7) |
C48—C43—H43A | 119.8 | O1—C111—H11E | 110.3 |
C44—C43—H43A | 119.8 | C112—C111—H11E | 110.3 |
C45—C44—C43 | 120.0 (3) | O1—C111—H11F | 110.3 |
C45—C44—H44A | 120.0 | C112—C111—H11F | 110.3 |
C43—C44—H44A | 120.0 | H11E—C111—H11F | 108.6 |
C46—C45—C44 | 120.0 (2) | C115—O2—C113 | 113.3 (10) |
C46—C45—H45A | 120.0 | O2—C113—C114 | 108.1 (11) |
C44—C45—H45A | 120.0 | O2—C113—H11J | 110.1 |
C45—C46—C47 | 120.3 (3) | C114—C113—H11J | 110.1 |
C45—C46—H46A | 119.8 | O2—C113—H11K | 110.1 |
C47—C46—H46A | 119.8 | C114—C113—H11K | 110.1 |
C46—C47—C48 | 120.2 (2) | H11J—C113—H11K | 108.4 |
C46—C47—H47A | 119.9 | C113—C114—H11L | 109.5 |
C48—C47—H47A | 119.9 | C113—C114—H11M | 109.5 |
C43—C48—C47 | 119.1 (2) | H11L—C114—H11M | 109.5 |
C43—C48—P3 | 123.43 (19) | C113—C114—H11N | 109.5 |
C47—C48—P3 | 117.45 (18) | H11L—C114—H11N | 109.5 |
C50—C49—C54 | 120.4 (2) | H11M—C114—H11N | 109.5 |
C50—C49—H49A | 119.8 | O2—C115—C116 | 108.2 (11) |
C54—C49—H49A | 119.8 | O2—C115—H11O | 110.1 |
C51—C50—C49 | 120.6 (2) | C116—C115—H11O | 110.1 |
C51—C50—H50A | 119.7 | O2—C115—H11P | 110.1 |
C49—C50—H50A | 119.7 | C116—C115—H11P | 110.1 |
C50—C51—C52 | 119.5 (2) | H11O—C115—H11P | 108.4 |
C50—C51—H51A | 120.2 | C115—C116—H11Q | 109.5 |
C52—C51—H51A | 120.2 | C115—C116—H11R | 109.5 |
C53—C52—C51 | 120.3 (2) | H11Q—C116—H11R | 109.5 |
C53—C52—H52A | 119.9 | C115—C116—H11S | 109.5 |
C51—C52—H52A | 119.9 | H11Q—C116—H11S | 109.5 |
C52—C53—C54 | 120.4 (2) | H11R—C116—H11S | 109.5 |
P3—Ni1—P1—C18 | −81.40 (9) | C45—C46—C47—C48 | 1.1 (4) |
P2—Ni1—P1—C18 | 43.13 (9) | C44—C43—C48—C47 | −0.2 (4) |
I1—Ni1—P1—C18 | 169.64 (9) | C44—C43—C48—P3 | −177.4 (2) |
P3—Ni1—P1—C12 | 160.08 (9) | C46—C47—C48—C43 | −0.6 (4) |
P2—Ni1—P1—C12 | −75.39 (9) | C46—C47—C48—P3 | 176.77 (19) |
I1—Ni1—P1—C12 | 51.13 (9) | C42—P3—C48—C43 | −5.0 (2) |
P3—Ni1—P1—C6 | 44.11 (9) | C54—P3—C48—C43 | 101.5 (2) |
P2—Ni1—P1—C6 | 168.64 (9) | Ni1—P3—C48—C43 | −134.35 (19) |
I1—Ni1—P1—C6 | −64.84 (9) | C42—P3—C48—C47 | 177.73 (19) |
P3—Ni1—P2—C30 | 63.52 (10) | C54—P3—C48—C47 | −75.8 (2) |
P1—Ni1—P2—C30 | −58.79 (10) | Ni1—P3—C48—C47 | 48.4 (2) |
I1—Ni1—P2—C30 | 171.05 (10) | C54—C49—C50—C51 | 0.0 (4) |
P3—Ni1—P2—C24 | −175.54 (9) | C49—C50—C51—C52 | 0.2 (4) |
P1—Ni1—P2—C24 | 62.16 (10) | C50—C51—C52—C53 | −0.7 (4) |
I1—Ni1—P2—C24 | −68.00 (9) | C51—C52—C53—C54 | 1.0 (4) |
P3—Ni1—P2—C36 | −58.65 (10) | C50—C49—C54—C53 | 0.3 (4) |
P1—Ni1—P2—C36 | 179.04 (9) | C50—C49—C54—P3 | 178.5 (2) |
I1—Ni1—P2—C36 | 48.89 (10) | C52—C53—C54—C49 | −0.8 (4) |
P1—Ni1—P3—C48 | 161.25 (9) | C52—C53—C54—P3 | −179.02 (18) |
P2—Ni1—P3—C48 | 30.64 (9) | C48—P3—C54—C49 | −21.0 (2) |
I1—Ni1—P3—C48 | −80.42 (9) | C42—P3—C54—C49 | 86.5 (2) |
P1—Ni1—P3—C42 | 38.30 (9) | Ni1—P3—C54—C49 | −145.39 (19) |
P2—Ni1—P3—C42 | −92.31 (9) | C48—P3—C54—C53 | 157.19 (19) |
I1—Ni1—P3—C42 | 156.62 (9) | C42—P3—C54—C53 | −95.3 (2) |
P1—Ni1—P3—C54 | −82.54 (9) | Ni1—P3—C54—C53 | 32.8 (2) |
P2—Ni1—P3—C54 | 146.86 (9) | C60—C55—C56—C57 | −2.1 (4) |
I1—Ni1—P3—C54 | 35.79 (9) | C55—C56—C57—C58 | 0.7 (4) |
P6—Ni2—P4—C66 | −36.67 (9) | C56—C57—C58—C59 | 0.9 (4) |
P5—Ni2—P4—C66 | 92.15 (9) | C57—C58—C59—C60 | −1.0 (4) |
I2—Ni2—P4—C66 | −149.13 (9) | C58—C59—C60—C55 | −0.4 (4) |
P6—Ni2—P4—C60 | 87.33 (10) | C58—C59—C60—P4 | 172.2 (2) |
P5—Ni2—P4—C60 | −143.85 (10) | C56—C55—C60—C59 | 1.9 (4) |
I2—Ni2—P4—C60 | −25.13 (10) | C56—C55—C60—P4 | −170.91 (19) |
P6—Ni2—P4—C72 | −154.31 (9) | C66—P4—C60—C59 | −82.5 (2) |
P5—Ni2—P4—C72 | −25.49 (10) | C72—P4—C60—C59 | 24.8 (2) |
I2—Ni2—P4—C72 | 93.22 (9) | Ni2—P4—C60—C59 | 146.09 (18) |
P4—Ni2—P5—C90 | −179.07 (9) | C66—P4—C60—C55 | 90.0 (2) |
P6—Ni2—P5—C90 | −53.63 (9) | C72—P4—C60—C55 | −162.6 (2) |
I2—Ni2—P5—C90 | 69.43 (9) | Ni2—P4—C60—C55 | −41.4 (2) |
P4—Ni2—P5—C84 | 62.28 (10) | C66—C61—C62—C63 | −0.4 (4) |
P6—Ni2—P5—C84 | −172.28 (10) | C61—C62—C63—C64 | 0.5 (4) |
I2—Ni2—P5—C84 | −49.22 (10) | C62—C63—C64—C65 | 0.1 (4) |
P4—Ni2—P5—C78 | −59.82 (10) | C63—C64—C65—C66 | −0.7 (4) |
P6—Ni2—P5—C78 | 65.61 (10) | C64—C65—C66—C61 | 0.7 (4) |
I2—Ni2—P5—C78 | −171.33 (9) | C64—C65—C66—P4 | 176.79 (19) |
P4—Ni2—P6—C108 | 70.35 (9) | C62—C61—C66—C65 | −0.2 (4) |
P5—Ni2—P6—C108 | −60.14 (10) | C62—C61—C66—P4 | −176.0 (2) |
I2—Ni2—P6—C108 | 175.47 (9) | C60—P4—C66—C65 | −174.49 (19) |
P4—Ni2—P6—C102 | −51.82 (10) | C72—P4—C66—C65 | 79.5 (2) |
P5—Ni2—P6—C102 | 177.68 (9) | Ni2—P4—C66—C65 | −40.4 (2) |
I2—Ni2—P6—C102 | 53.30 (10) | C60—P4—C66—C61 | 1.4 (2) |
P4—Ni2—P6—C96 | −167.57 (9) | C72—P4—C66—C61 | −104.7 (2) |
P5—Ni2—P6—C96 | 61.93 (9) | Ni2—P4—C66—C61 | 135.43 (19) |
I2—Ni2—P6—C96 | −62.45 (9) | C72—C67—C68—C69 | −1.4 (4) |
C6—C1—C2—C3 | −0.6 (4) | C67—C68—C69—C70 | 0.5 (5) |
C1—C2—C3—C4 | −0.3 (4) | C68—C69—C70—C71 | 0.8 (5) |
C2—C3—C4—C5 | 0.7 (4) | C69—C70—C71—C72 | −1.1 (4) |
C3—C4—C5—C6 | −0.2 (4) | C68—C67—C72—C71 | 1.1 (4) |
C2—C1—C6—C5 | 1.0 (4) | C68—C67—C72—P4 | −173.5 (2) |
C2—C1—C6—P1 | 177.45 (18) | C70—C71—C72—C67 | 0.2 (4) |
C4—C5—C6—C1 | −0.7 (4) | C70—C71—C72—P4 | 175.1 (2) |
C4—C5—C6—P1 | −177.09 (19) | C66—P4—C72—C67 | −10.3 (2) |
C18—P1—C6—C1 | 54.1 (2) | C60—P4—C72—C67 | −114.9 (2) |
C12—P1—C6—C1 | 158.0 (2) | Ni2—P4—C72—C67 | 115.2 (2) |
Ni1—P1—C6—C1 | −78.8 (2) | C66—P4—C72—C71 | 175.0 (2) |
C18—P1—C6—C5 | −129.5 (2) | C60—P4—C72—C71 | 70.5 (2) |
C12—P1—C6—C5 | −25.6 (2) | Ni2—P4—C72—C71 | −59.4 (2) |
Ni1—P1—C6—C5 | 97.54 (19) | C78—C73—C74—C75 | 0.4 (4) |
C12—C7—C8—C9 | 1.9 (4) | C73—C74—C75—C76 | −2.0 (4) |
C7—C8—C9—C10 | −0.3 (4) | C74—C75—C76—C77 | 0.9 (4) |
C8—C9—C10—C11 | −1.2 (5) | C75—C76—C77—C78 | 1.9 (4) |
C9—C10—C11—C12 | 1.0 (5) | C76—C77—C78—C73 | −3.4 (4) |
C10—C11—C12—C7 | 0.7 (4) | C76—C77—C78—P5 | 175.2 (2) |
C10—C11—C12—P1 | 175.4 (2) | C74—C73—C78—C77 | 2.2 (4) |
C8—C7—C12—C11 | −2.1 (4) | C74—C73—C78—P5 | −176.4 (2) |
C8—C7—C12—P1 | −177.01 (19) | C90—P5—C78—C77 | 6.9 (2) |
C18—P1—C12—C11 | 26.2 (2) | C84—P5—C78—C77 | 111.7 (2) |
C6—P1—C12—C11 | −79.1 (2) | Ni2—P5—C78—C77 | −119.2 (2) |
Ni1—P1—C12—C11 | 154.5 (2) | C90—P5—C78—C73 | −174.5 (2) |
C18—P1—C12—C7 | −159.1 (2) | C84—P5—C78—C73 | −69.7 (2) |
C6—P1—C12—C7 | 95.6 (2) | Ni2—P5—C78—C73 | 59.3 (2) |
Ni1—P1—C12—C7 | −30.8 (2) | C84—C79—C80—C81 | 1.2 (5) |
C18—C13—C14—C15 | −0.2 (4) | C79—C80—C81—C82 | 0.0 (5) |
C13—C14—C15—C16 | −1.6 (4) | C80—C81—C82—C83 | −1.7 (6) |
C14—C15—C16—C17 | 1.8 (4) | C81—C82—C83—C84 | 2.1 (5) |
C15—C16—C17—C18 | −0.2 (4) | C80—C79—C84—C83 | −0.8 (4) |
C16—C17—C18—C13 | −1.6 (4) | C80—C79—C84—P5 | −176.9 (2) |
C16—C17—C18—P1 | 179.4 (2) | C82—C83—C84—C79 | −0.8 (4) |
C14—C13—C18—C17 | 1.8 (4) | C82—C83—C84—P5 | 175.4 (3) |
C14—C13—C18—P1 | −179.3 (2) | C90—P5—C84—C79 | 96.5 (2) |
C12—P1—C18—C17 | 87.0 (2) | C78—P5—C84—C79 | −8.4 (3) |
C6—P1—C18—C17 | −170.23 (19) | Ni2—P5—C84—C79 | −137.7 (2) |
Ni1—P1—C18—C17 | −37.7 (2) | C90—P5—C84—C83 | −79.6 (2) |
C12—P1—C18—C13 | −91.9 (2) | C78—P5—C84—C83 | 175.5 (2) |
C6—P1—C18—C13 | 10.9 (2) | Ni2—P5—C84—C83 | 46.1 (2) |
Ni1—P1—C18—C13 | 143.42 (19) | C90—C85—C86—C87 | 0.8 (4) |
C24—C19—C20—C21 | −0.1 (5) | C85—C86—C87—C88 | 0.6 (4) |
C19—C20—C21—C22 | 0.1 (5) | C86—C87—C88—C89 | −1.2 (4) |
C20—C21—C22—C23 | −0.6 (5) | C87—C88—C89—C90 | 0.4 (4) |
C21—C22—C23—C24 | 1.0 (5) | C88—C89—C90—C85 | 0.9 (4) |
C20—C19—C24—C23 | 0.5 (4) | C88—C89—C90—P5 | −179.01 (19) |
C20—C19—C24—P2 | 176.9 (2) | C86—C85—C90—C89 | −1.5 (4) |
C22—C23—C24—C19 | −1.0 (4) | C86—C85—C90—P5 | 178.4 (2) |
C22—C23—C24—P2 | −177.2 (2) | C84—P5—C90—C89 | −179.56 (19) |
C30—P2—C24—C19 | 120.7 (2) | C78—P5—C90—C89 | −73.8 (2) |
C36—P2—C24—C19 | −133.2 (2) | Ni2—P5—C90—C89 | 53.7 (2) |
Ni1—P2—C24—C19 | −5.5 (2) | C84—P5—C90—C85 | 0.5 (2) |
C30—P2—C24—C23 | −63.1 (3) | C78—P5—C90—C85 | 106.3 (2) |
C36—P2—C24—C23 | 43.0 (3) | Ni2—P5—C90—C85 | −126.25 (19) |
Ni1—P2—C24—C23 | 170.6 (2) | C96—C91—C92—C93 | 1.1 (4) |
C30—C25—C26—C27 | 0.1 (4) | C91—C92—C93—C94 | 0.4 (4) |
C25—C26—C27—C28 | −1.6 (4) | C92—C93—C94—C95 | −1.1 (4) |
C26—C27—C28—C29 | 1.3 (4) | C93—C94—C95—C96 | 0.4 (4) |
C27—C28—C29—C30 | 0.4 (4) | C94—C95—C96—C91 | 1.1 (4) |
C28—C29—C30—C25 | −1.8 (4) | C94—C95—C96—P6 | 179.4 (2) |
C28—C29—C30—P2 | 173.0 (2) | C92—C91—C96—C95 | −1.8 (4) |
C26—C25—C30—C29 | 1.5 (4) | C92—C91—C96—P6 | 179.8 (2) |
C26—C25—C30—P2 | −172.8 (2) | C108—P6—C96—C95 | −13.5 (2) |
C24—P2—C30—C29 | 178.7 (2) | C102—P6—C96—C95 | 92.3 (2) |
C36—P2—C30—C29 | 74.7 (2) | Ni2—P6—C96—C95 | −145.7 (2) |
Ni1—P2—C30—C29 | −55.8 (2) | C108—P6—C96—C91 | 164.9 (2) |
C24—P2—C30—C25 | −6.9 (2) | C102—P6—C96—C91 | −89.4 (2) |
C36—P2—C30—C25 | −110.9 (2) | Ni2—P6—C96—C91 | 32.6 (2) |
Ni1—P2—C30—C25 | 118.6 (2) | C102—C97—C98—C99 | 0.4 (5) |
C36—C31—C32—C33 | −1.1 (4) | C97—C98—C99—C100 | −1.4 (6) |
C31—C32—C33—C34 | 0.3 (4) | C98—C99—C100—C101 | 0.9 (5) |
C32—C33—C34—C35 | 0.8 (4) | C99—C100—C101—C102 | 0.6 (4) |
C33—C34—C35—C36 | −0.9 (4) | C98—C97—C102—C101 | 1.1 (5) |
C32—C31—C36—C35 | 1.0 (4) | C98—C97—C102—P6 | 176.0 (3) |
C32—C31—C36—P2 | −179.4 (2) | C100—C101—C102—C97 | −1.6 (4) |
C34—C35—C36—C31 | 0.1 (4) | C100—C101—C102—P6 | −176.6 (2) |
C34—C35—C36—P2 | −179.6 (2) | C108—P6—C102—C97 | 137.9 (2) |
C30—P2—C36—C31 | −10.7 (2) | C96—P6—C102—C97 | 32.9 (3) |
C24—P2—C36—C31 | −118.8 (2) | Ni2—P6—C102—C97 | −90.0 (2) |
Ni1—P2—C36—C31 | 117.3 (2) | C108—P6—C102—C101 | −47.2 (2) |
C30—P2—C36—C35 | 169.00 (19) | C96—P6—C102—C101 | −152.3 (2) |
C24—P2—C36—C35 | 60.9 (2) | Ni2—P6—C102—C101 | 84.9 (2) |
Ni1—P2—C36—C35 | −63.0 (2) | C108—C103—C104—C105 | 0.8 (4) |
C42—C37—C38—C39 | 0.2 (4) | C103—C104—C105—C106 | −0.4 (4) |
C37—C38—C39—C40 | −1.2 (4) | C104—C105—C106—C107 | 0.2 (4) |
C38—C39—C40—C41 | 1.2 (4) | C105—C106—C107—C108 | −0.4 (4) |
C39—C40—C41—C42 | −0.2 (4) | C106—C107—C108—C103 | 0.8 (4) |
C38—C37—C42—C41 | 0.8 (4) | C106—C107—C108—P6 | 178.6 (2) |
C38—C37—C42—P3 | −175.0 (2) | C104—C103—C108—C107 | −1.0 (4) |
C40—C41—C42—C37 | −0.8 (4) | C104—C103—C108—P6 | −178.62 (19) |
C40—C41—C42—P3 | 174.7 (2) | C102—P6—C108—C107 | 158.25 (19) |
C48—P3—C42—C37 | −104.4 (2) | C96—P6—C108—C107 | −96.6 (2) |
C54—P3—C42—C37 | 150.95 (19) | Ni2—P6—C108—C107 | 31.2 (2) |
Ni1—P3—C42—C37 | 24.0 (2) | C102—P6—C108—C103 | −24.1 (2) |
C48—P3—C42—C41 | 80.0 (2) | C96—P6—C108—C103 | 81.0 (2) |
C54—P3—C42—C41 | −24.6 (2) | Ni2—P6—C108—C103 | −151.15 (18) |
Ni1—P3—C42—C41 | −151.50 (19) | C111—O1—C109—C110 | −72.7 (11) |
C48—C43—C44—C45 | 0.5 (4) | C109—O1—C111—C112 | −174.0 (8) |
C43—C44—C45—C46 | 0.0 (4) | C115—O2—C113—C114 | −174.2 (14) |
C44—C45—C46—C47 | −0.8 (4) | C113—O2—C115—C116 | 175.6 (10) |
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