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A comparison of the title compound, [NiI(C18H15P)3]·0.5C4H10O, with the previously reported chloro- and bromo-analogues suggests that bond-angle distortion may not always be required for steric relief. The asymmetric unit contains two complex molecules and one disordered diethyl ether molecule.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680602527X/ww2020sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680602527X/ww2020Isup2.hkl
Contains datablock I

CCDC reference: 618340

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](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

Computing details top

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.

Iodotris(triphenylphosphine)nickel(I) diethyl ether hemisolvate top
Crystal data top
[NiI(C18H15P)3]·0.5C4H10OZ = 4
Mr = 1009.48F(000) = 2064
Triclinic, P1Dx = 1.415 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 13.072 (4) ÅCell parameters from 958 reflections
b = 20.035 (5) Åθ = 2.7–22.2°
c = 21.364 (6) ŵ = 1.20 mm1
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
Data collection top
Bruker APEX
diffractometer
21295 independent reflections
Radiation source: fine-focus sealed tube, Bruker APEX17682 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
Detector resolution: 836.6 pixels mm-1θmax = 28.3°, θmin = 1.7°
ω scansh = 1617
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
k = 2626
Tmin = 0.620, Tmax = 0.746l = 2827
53243 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084H-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 parametersΔρmax = 1.50 e Å3
7 restraintsΔρmin = 0.52 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
I10.372509 (13)0.373162 (9)0.243646 (8)0.02092 (5)
I20.912599 (14)0.852277 (9)0.249793 (9)0.02458 (5)
Ni10.33916 (2)0.248594 (16)0.256373 (16)0.01510 (7)
Ni20.89928 (2)0.717203 (17)0.239753 (16)0.01713 (7)
P10.32324 (5)0.26524 (3)0.36612 (3)0.01647 (13)
P20.20207 (5)0.15849 (4)0.14746 (3)0.01959 (13)
P30.50429 (5)0.22494 (3)0.26193 (3)0.01728 (13)
P40.92219 (5)0.74653 (4)0.35818 (3)0.01893 (13)
P50.73264 (5)0.63041 (4)0.15092 (3)0.01953 (13)
P61.05247 (5)0.68454 (4)0.22113 (3)0.01973 (13)
C10.5315 (2)0.29453 (15)0.47024 (13)0.0223 (5)
H1A0.52660.24310.44140.027*
C20.6246 (2)0.34042 (16)0.53225 (14)0.0271 (6)
H2A0.68300.31990.54580.032*
C30.6339 (2)0.41527 (16)0.57446 (14)0.0300 (6)
H3A0.69810.44600.61700.036*
C40.5500 (2)0.44549 (15)0.55494 (14)0.0280 (6)
H4A0.55650.49730.58370.034*
C50.4556 (2)0.40014 (14)0.49311 (13)0.0218 (5)
H5A0.39780.42120.47990.026*
C60.44505 (19)0.32392 (13)0.45022 (12)0.0175 (5)
C70.2051 (2)0.37034 (14)0.36474 (13)0.0228 (5)
H7A0.24290.37850.33500.027*
C80.1334 (2)0.41236 (15)0.38364 (14)0.0271 (6)
H8A0.12060.44800.36570.033*
C90.0804 (2)0.40254 (16)0.42872 (15)0.0317 (6)
H9A0.03150.43150.44200.038*
C100.0991 (2)0.35091 (18)0.45410 (17)0.0397 (7)
H10A0.06390.34470.48580.048*
C110.1690 (2)0.30746 (17)0.43389 (15)0.0319 (6)
H11A0.18040.27120.45130.038*
C120.22254 (19)0.31638 (14)0.38859 (13)0.0196 (5)
C130.3149 (2)0.17485 (14)0.44138 (13)0.0230 (5)
H13A0.36930.21650.48380.028*
C140.2750 (2)0.10862 (15)0.44409 (14)0.0272 (6)
H14A0.30240.10520.48830.033*
C150.1956 (2)0.04721 (15)0.38301 (15)0.0301 (6)
H15A0.16970.00130.38470.036*
C160.1543 (2)0.05375 (15)0.31927 (15)0.0312 (6)
H16A0.09820.01260.27740.037*
C170.1943 (2)0.11979 (14)0.31645 (14)0.0250 (6)
H17A0.16540.12350.27250.030*
C180.27621 (19)0.18119 (13)0.37706 (13)0.0180 (5)
C190.0540 (2)0.23585 (16)0.19018 (15)0.0331 (7)
H19A0.11470.26440.23520.040*
C200.0452 (2)0.25488 (18)0.18233 (17)0.0423 (8)
H20A0.05200.29590.22170.051*
C210.1330 (2)0.21414 (18)0.11755 (17)0.0415 (8)
H21A0.20100.22690.11180.050*
C220.1228 (2)0.15445 (19)0.06055 (16)0.0426 (8)
H22A0.18400.12600.01580.051*
C230.0237 (2)0.13601 (17)0.06837 (15)0.0355 (7)
H23A0.01700.09540.02870.043*
C240.0664 (2)0.17662 (14)0.13418 (13)0.0229 (5)
C250.0767 (2)0.01744 (15)0.12801 (14)0.0306 (6)
H25A0.01320.03540.12260.037*
C260.0691 (3)0.05227 (16)0.12779 (15)0.0405 (8)
H26A0.00030.08180.12220.049*
C270.1605 (3)0.07915 (16)0.13567 (16)0.0448 (9)
H27A0.15500.12650.13670.054*
C280.2598 (3)0.03745 (16)0.14207 (16)0.0408 (8)
H28A0.32250.05640.14650.049*
C290.2680 (2)0.03240 (15)0.14203 (14)0.0299 (6)
H29A0.33650.06080.14610.036*
C300.1772 (2)0.06158 (14)0.13607 (13)0.0243 (6)
C310.2256 (2)0.08183 (15)0.00974 (13)0.0255 (6)
H31A0.22420.03890.01860.031*
C320.2369 (2)0.07809 (16)0.05414 (14)0.0308 (6)
H32A0.24470.03310.08840.037*
C330.2370 (2)0.13969 (17)0.06799 (14)0.0316 (6)
H33A0.24450.13710.11190.038*
C340.2262 (2)0.20538 (16)0.01799 (14)0.0297 (6)
H34A0.22530.24760.02790.036*
C350.2165 (2)0.20980 (14)0.04642 (13)0.0245 (6)
H35A0.21020.25530.08090.029*
C360.21608 (19)0.14763 (14)0.06093 (13)0.0207 (5)
C370.4590 (2)0.11690 (14)0.30790 (14)0.0239 (6)
H37A0.38410.11240.28330.029*
C380.4819 (2)0.07447 (15)0.34514 (15)0.0310 (6)
H38A0.42300.04100.34570.037*
C390.5902 (3)0.08102 (16)0.38115 (14)0.0336 (7)
H39A0.60620.05280.40750.040*
C400.6755 (2)0.12854 (16)0.37898 (15)0.0321 (7)
H40A0.75020.13230.40310.039*
C410.6527 (2)0.17083 (15)0.34188 (14)0.0265 (6)
H41A0.71190.20360.34080.032*
C420.5437 (2)0.16576 (13)0.30616 (13)0.0196 (5)
C430.5650 (2)0.11893 (14)0.15382 (14)0.0257 (6)
H43A0.58460.09710.18590.031*
C440.5799 (2)0.08934 (16)0.08686 (15)0.0335 (7)
H44A0.60910.04720.07330.040*
C450.5522 (2)0.12126 (16)0.04034 (14)0.0324 (7)
H45A0.56250.10110.00520.039*
C460.5098 (2)0.18231 (15)0.05996 (14)0.0272 (6)
H46A0.49170.20460.02810.033*
C470.4934 (2)0.21150 (14)0.12607 (13)0.0232 (5)
H47A0.46280.25300.13890.028*
C480.52156 (19)0.17994 (13)0.17378 (13)0.0193 (5)
C490.7167 (2)0.31411 (15)0.29019 (14)0.0242 (6)
H49A0.71950.27180.25020.029*
C500.8042 (2)0.37984 (15)0.32763 (14)0.0279 (6)
H50A0.86670.38230.31310.033*
C510.8015 (2)0.44190 (15)0.38588 (14)0.0253 (6)
H51A0.86170.48700.41130.030*
C520.7104 (2)0.43798 (14)0.40694 (13)0.0236 (5)
H52A0.70850.48030.44730.028*
C530.6221 (2)0.37263 (13)0.36942 (13)0.0201 (5)
H53A0.55930.37070.38370.024*
C540.62460 (19)0.30961 (14)0.31071 (13)0.0186 (5)
C551.0919 (2)0.88253 (14)0.43217 (14)0.0237 (5)
H55A1.11260.86320.39050.028*
C561.1577 (2)0.95049 (15)0.49235 (14)0.0278 (6)
H56A1.22450.97650.49230.033*
C571.1271 (2)0.98070 (15)0.55246 (14)0.0299 (6)
H57A1.17231.02760.59330.036*
C581.0308 (2)0.94258 (15)0.55303 (14)0.0307 (6)
H58A1.00900.96350.59400.037*
C590.9654 (2)0.87318 (15)0.49334 (14)0.0266 (6)
H59A0.89970.84670.49430.032*
C600.9955 (2)0.84245 (14)0.43249 (13)0.0215 (5)
C611.0724 (2)0.72178 (14)0.46551 (14)0.0247 (6)
H61A1.09260.77480.49660.030*
C621.1248 (2)0.67629 (15)0.48899 (14)0.0254 (6)
H62A1.18110.69840.53610.030*
C631.0961 (2)0.59903 (14)0.44471 (14)0.0239 (5)
H63A1.13210.56800.46130.029*
C641.0146 (2)0.56727 (14)0.37603 (14)0.0239 (5)
H64A0.99440.51420.34530.029*
C650.9626 (2)0.61254 (14)0.35198 (13)0.0219 (5)
H65A0.90730.59020.30450.026*
C660.9899 (2)0.69015 (13)0.39620 (13)0.0193 (5)
C670.7424 (2)0.67626 (16)0.38347 (14)0.0311 (6)
H67A0.78780.64820.39800.037*
C680.6330 (2)0.66257 (19)0.38053 (15)0.0406 (8)
H68A0.60400.62440.39200.049*
C690.5669 (3)0.7038 (2)0.36117 (16)0.0466 (9)
H69A0.49260.69440.35960.056*
C700.6087 (2)0.7588 (2)0.34400 (16)0.0436 (8)
H70A0.56360.78790.33120.052*
C710.7168 (2)0.77174 (17)0.34548 (15)0.0344 (7)
H71A0.74480.80910.33280.041*
C720.7849 (2)0.73048 (15)0.36538 (13)0.0246 (6)
C730.6925 (2)0.53025 (15)0.20746 (14)0.0279 (6)
H73A0.70010.57480.24940.033*
C740.6742 (2)0.46085 (17)0.20863 (16)0.0340 (7)
H74A0.66890.45820.25110.041*
C750.6638 (2)0.39591 (17)0.14840 (17)0.0363 (7)
H75A0.65360.34860.14980.044*
C760.6681 (2)0.39965 (15)0.08599 (16)0.0327 (7)
H76A0.65990.35470.04420.039*
C770.6845 (2)0.46867 (14)0.08407 (15)0.0263 (6)
H77A0.68510.47040.04040.032*
C780.6999 (2)0.53547 (14)0.14548 (14)0.0223 (5)
C790.5100 (2)0.60836 (16)0.14447 (16)0.0330 (7)
H79A0.50940.55830.13710.040*
C800.4142 (2)0.63143 (17)0.14470 (18)0.0420 (8)
H80A0.34910.59730.13840.050*
C810.4139 (3)0.70374 (18)0.1541 (2)0.0508 (9)
H81A0.34890.71950.15420.061*
C820.5084 (3)0.75262 (18)0.1631 (2)0.0508 (9)
H82A0.50770.80190.16830.061*
C830.6044 (2)0.73100 (16)0.16485 (17)0.0364 (7)
H83A0.66970.76610.17280.044*
C840.6061 (2)0.65827 (14)0.15503 (14)0.0245 (6)
C850.6302 (2)0.61399 (15)0.00801 (14)0.0275 (6)
H85A0.57180.62950.02280.033*
C860.6272 (2)0.59749 (16)0.06231 (15)0.0328 (7)
H86A0.56700.60240.09510.039*
C870.7102 (2)0.57419 (15)0.08483 (15)0.0325 (7)
H87A0.70760.56350.13280.039*
C880.7981 (2)0.56615 (15)0.03761 (14)0.0295 (6)
H88A0.85510.54910.05340.035*
C890.8025 (2)0.58310 (14)0.03269 (14)0.0247 (6)
H89A0.86300.57790.06500.030*
C900.7194 (2)0.60769 (13)0.05663 (13)0.0203 (5)
C911.0265 (2)0.72711 (15)0.10907 (14)0.0278 (6)
H91A0.99370.76230.13530.033*
C921.0353 (2)0.72433 (15)0.04488 (14)0.0308 (6)
H92A1.00950.75820.02790.037*
C931.0812 (2)0.67262 (16)0.00563 (15)0.0338 (7)
H93A1.08750.67110.03820.041*
C941.1180 (2)0.62299 (17)0.03019 (15)0.0351 (7)
H94A1.14840.58670.00280.042*
C951.1105 (2)0.62610 (16)0.09464 (14)0.0287 (6)
H95A1.13630.59200.11120.034*
C961.0657 (2)0.67846 (14)0.13547 (13)0.0215 (5)
C971.2323 (3)0.81478 (16)0.27985 (17)0.0397 (7)
H97A1.20130.81710.23540.048*
C981.3268 (3)0.87046 (18)0.33422 (19)0.0533 (10)
H98A1.35980.91090.32690.064*
C991.3734 (3)0.86781 (17)0.39905 (18)0.0467 (8)
H99A1.43910.90560.43580.056*
C1001.3241 (2)0.81035 (16)0.41002 (15)0.0347 (7)
H10B1.35540.80870.45480.042*
C1011.2292 (2)0.75460 (15)0.35634 (14)0.0267 (6)
H10C1.19530.71530.36480.032*
C1021.1826 (2)0.75573 (14)0.28980 (13)0.0233 (5)
C1031.1830 (2)0.58598 (15)0.23836 (13)0.0256 (6)
H10D1.24690.62710.25590.031*
C1041.1949 (2)0.51665 (15)0.23305 (14)0.0277 (6)
H10E1.26710.51080.24760.033*
C1051.1036 (2)0.45621 (16)0.20696 (14)0.0308 (6)
H10F1.11260.40870.20320.037*
C1060.9981 (2)0.46452 (15)0.18610 (15)0.0300 (6)
H10G0.93470.42290.16820.036*
C1070.9857 (2)0.53386 (14)0.19152 (13)0.0246 (6)
H10H0.91330.53920.17680.030*
C1081.0771 (2)0.59588 (13)0.21802 (13)0.0194 (5)
O10.7659 (3)0.0598 (2)0.2164 (2)0.0334 (8)0.66
C1090.8717 (9)0.1066 (7)0.2313 (6)0.051 (2)0.66
H10I0.86280.12900.19700.061*0.66
H10J0.92130.07400.22120.061*0.66
C1100.9261 (6)0.1685 (4)0.3065 (3)0.069 (2)0.66
H11B0.99680.19840.31120.103*0.66
H11C0.93970.14710.34090.103*0.66
H11D0.87800.20130.31730.103*0.66
C1110.7688 (6)0.0107 (3)0.2478 (3)0.0526 (16)0.66
H11E0.79630.03990.30170.063*0.66
H11F0.81860.02060.23400.063*0.66
C1120.6482 (11)0.0406 (7)0.2185 (8)0.082 (5)0.66
H11G0.64690.07700.23860.122*0.66
H11H0.62140.06820.16510.122*0.66
H11I0.60020.00910.23350.122*0.66
O20.7284 (6)0.0281 (4)0.2190 (4)0.0353 (16)0.34
C1130.8474 (7)0.0570 (5)0.2610 (5)0.038 (2)0.34
H11J0.88390.01700.24340.046*0.34
H11K0.86090.07250.31340.046*0.34
C1140.8930 (18)0.1233 (13)0.2515 (15)0.101 (12)0.34
H11L0.97150.14640.28270.151*0.34
H11M0.85210.16070.26510.151*0.34
H11N0.88540.10650.20020.151*0.34
C1150.6734 (13)0.0311 (9)0.2296 (11)0.028 (3)0.34
H11O0.68800.01390.28230.034*0.34
H11P0.70090.07590.21120.034*0.34
C1160.5484 (9)0.0521 (7)0.1876 (9)0.086 (5)0.34
H11Q0.50730.08120.20520.129*0.34
H11R0.53200.08280.13530.129*0.34
H11S0.52610.00560.19550.129*0.34
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.02617 (9)0.01667 (8)0.02157 (9)0.00652 (7)0.00780 (7)0.01069 (7)
I20.03065 (10)0.01779 (9)0.02470 (9)0.00770 (7)0.00580 (7)0.01157 (7)
Ni10.01546 (15)0.01458 (15)0.01441 (15)0.00394 (12)0.00446 (12)0.00655 (12)
Ni20.01837 (16)0.01562 (15)0.01658 (15)0.00488 (12)0.00465 (13)0.00764 (13)
P10.0163 (3)0.0171 (3)0.0152 (3)0.0041 (2)0.0049 (2)0.0073 (2)
P20.0208 (3)0.0176 (3)0.0152 (3)0.0001 (3)0.0040 (3)0.0060 (3)
P30.0169 (3)0.0169 (3)0.0173 (3)0.0046 (2)0.0058 (3)0.0074 (3)
P40.0215 (3)0.0173 (3)0.0185 (3)0.0056 (3)0.0077 (3)0.0084 (3)
P50.0190 (3)0.0175 (3)0.0181 (3)0.0024 (3)0.0041 (3)0.0070 (3)
P60.0215 (3)0.0188 (3)0.0188 (3)0.0071 (3)0.0069 (3)0.0084 (3)
C10.0206 (13)0.0273 (14)0.0214 (13)0.0057 (11)0.0074 (11)0.0139 (11)
C20.0199 (13)0.0392 (16)0.0255 (14)0.0055 (12)0.0045 (11)0.0215 (13)
C30.0244 (14)0.0343 (16)0.0212 (13)0.0066 (12)0.0012 (11)0.0141 (12)
C40.0325 (15)0.0224 (14)0.0209 (13)0.0030 (12)0.0067 (12)0.0077 (11)
C50.0229 (13)0.0232 (13)0.0185 (12)0.0035 (11)0.0065 (11)0.0104 (11)
C60.0189 (12)0.0191 (12)0.0142 (11)0.0019 (10)0.0063 (10)0.0084 (10)
C70.0228 (13)0.0216 (13)0.0193 (12)0.0046 (11)0.0065 (11)0.0063 (11)
C80.0322 (15)0.0245 (14)0.0225 (13)0.0119 (12)0.0073 (12)0.0091 (11)
C90.0279 (15)0.0373 (16)0.0293 (15)0.0171 (13)0.0106 (12)0.0117 (13)
C100.0413 (18)0.054 (2)0.0462 (19)0.0275 (16)0.0310 (16)0.0300 (17)
C110.0385 (17)0.0429 (17)0.0373 (16)0.0235 (14)0.0237 (14)0.0296 (14)
C120.0183 (12)0.0198 (13)0.0156 (12)0.0047 (10)0.0041 (10)0.0049 (10)
C130.0272 (14)0.0200 (13)0.0198 (13)0.0035 (11)0.0086 (11)0.0082 (11)
C140.0357 (16)0.0274 (14)0.0239 (14)0.0087 (12)0.0125 (12)0.0158 (12)
C150.0383 (16)0.0208 (14)0.0337 (15)0.0046 (12)0.0165 (13)0.0139 (12)
C160.0354 (16)0.0250 (15)0.0238 (14)0.0037 (12)0.0114 (12)0.0061 (12)
C170.0264 (14)0.0271 (14)0.0190 (13)0.0004 (11)0.0079 (11)0.0107 (11)
C180.0181 (12)0.0173 (12)0.0176 (12)0.0034 (10)0.0080 (10)0.0065 (10)
C190.0243 (15)0.0327 (16)0.0257 (14)0.0029 (12)0.0037 (12)0.0028 (12)
C200.0325 (17)0.0375 (18)0.0428 (18)0.0099 (14)0.0121 (15)0.0059 (15)
C210.0247 (16)0.048 (2)0.049 (2)0.0125 (14)0.0101 (14)0.0211 (16)
C220.0255 (16)0.059 (2)0.0288 (16)0.0075 (15)0.0005 (13)0.0146 (15)
C230.0290 (16)0.0427 (18)0.0207 (14)0.0072 (13)0.0034 (12)0.0057 (13)
C240.0196 (13)0.0245 (14)0.0207 (13)0.0022 (11)0.0061 (11)0.0086 (11)
C250.0341 (16)0.0268 (15)0.0180 (13)0.0059 (12)0.0045 (12)0.0061 (11)
C260.048 (2)0.0289 (16)0.0253 (15)0.0161 (14)0.0048 (14)0.0095 (13)
C270.064 (2)0.0189 (15)0.0294 (16)0.0105 (15)0.0032 (16)0.0103 (13)
C280.051 (2)0.0209 (15)0.0336 (16)0.0033 (14)0.0014 (15)0.0096 (13)
C290.0338 (16)0.0208 (14)0.0255 (14)0.0007 (12)0.0039 (12)0.0084 (11)
C300.0328 (15)0.0160 (12)0.0145 (12)0.0040 (11)0.0036 (11)0.0047 (10)
C310.0258 (14)0.0244 (14)0.0208 (13)0.0053 (11)0.0050 (11)0.0081 (11)
C320.0312 (15)0.0354 (16)0.0203 (13)0.0109 (13)0.0096 (12)0.0067 (12)
C330.0293 (15)0.0457 (18)0.0177 (13)0.0067 (13)0.0074 (12)0.0147 (13)
C340.0281 (15)0.0324 (16)0.0223 (14)0.0000 (12)0.0004 (12)0.0151 (12)
C350.0254 (14)0.0220 (13)0.0186 (13)0.0014 (11)0.0024 (11)0.0075 (11)
C360.0171 (12)0.0227 (13)0.0147 (12)0.0007 (10)0.0007 (10)0.0068 (10)
C370.0264 (14)0.0209 (13)0.0249 (13)0.0086 (11)0.0101 (11)0.0099 (11)
C380.0431 (17)0.0219 (14)0.0325 (15)0.0092 (13)0.0172 (14)0.0143 (12)
C390.0528 (19)0.0278 (15)0.0225 (14)0.0167 (14)0.0096 (14)0.0145 (12)
C400.0306 (16)0.0305 (15)0.0277 (15)0.0129 (13)0.0014 (12)0.0123 (13)
C410.0262 (14)0.0229 (14)0.0255 (14)0.0085 (11)0.0065 (11)0.0078 (11)
C420.0237 (13)0.0180 (12)0.0160 (12)0.0083 (10)0.0059 (10)0.0067 (10)
C430.0277 (14)0.0230 (14)0.0235 (13)0.0076 (11)0.0084 (11)0.0084 (11)
C440.0338 (16)0.0309 (16)0.0294 (15)0.0120 (13)0.0131 (13)0.0057 (13)
C450.0296 (15)0.0391 (17)0.0180 (13)0.0038 (13)0.0103 (12)0.0039 (12)
C460.0247 (14)0.0347 (16)0.0195 (13)0.0033 (12)0.0066 (11)0.0125 (12)
C470.0193 (13)0.0240 (14)0.0235 (13)0.0039 (11)0.0063 (11)0.0098 (11)
C480.0170 (12)0.0189 (12)0.0175 (12)0.0018 (10)0.0051 (10)0.0058 (10)
C490.0203 (13)0.0251 (14)0.0221 (13)0.0051 (11)0.0073 (11)0.0065 (11)
C500.0193 (13)0.0339 (15)0.0256 (14)0.0027 (11)0.0096 (11)0.0097 (12)
C510.0212 (13)0.0240 (14)0.0236 (13)0.0006 (11)0.0036 (11)0.0094 (11)
C520.0257 (14)0.0209 (13)0.0202 (13)0.0052 (11)0.0066 (11)0.0072 (11)
C530.0199 (13)0.0217 (13)0.0213 (13)0.0062 (10)0.0080 (10)0.0119 (11)
C540.0168 (12)0.0199 (12)0.0188 (12)0.0041 (10)0.0039 (10)0.0107 (10)
C550.0285 (14)0.0223 (13)0.0227 (13)0.0091 (11)0.0080 (11)0.0128 (11)
C560.0301 (15)0.0227 (14)0.0281 (14)0.0036 (11)0.0044 (12)0.0146 (12)
C570.0383 (16)0.0173 (13)0.0234 (14)0.0066 (12)0.0005 (12)0.0063 (11)
C580.0383 (17)0.0286 (15)0.0228 (14)0.0144 (13)0.0095 (12)0.0089 (12)
C590.0270 (14)0.0286 (15)0.0255 (14)0.0105 (12)0.0109 (12)0.0117 (12)
C600.0272 (14)0.0175 (12)0.0198 (12)0.0093 (11)0.0058 (11)0.0093 (10)
C610.0277 (14)0.0195 (13)0.0213 (13)0.0035 (11)0.0058 (11)0.0070 (11)
C620.0223 (13)0.0285 (14)0.0211 (13)0.0055 (11)0.0032 (11)0.0108 (11)
C630.0233 (13)0.0249 (14)0.0288 (14)0.0087 (11)0.0094 (11)0.0165 (12)
C640.0234 (13)0.0188 (13)0.0272 (14)0.0042 (11)0.0084 (11)0.0095 (11)
C650.0208 (13)0.0233 (13)0.0187 (12)0.0041 (10)0.0056 (10)0.0085 (11)
C660.0208 (13)0.0196 (12)0.0202 (12)0.0039 (10)0.0090 (10)0.0114 (10)
C670.0318 (16)0.0390 (17)0.0211 (14)0.0061 (13)0.0133 (12)0.0111 (12)
C680.0350 (17)0.051 (2)0.0255 (15)0.0053 (15)0.0154 (14)0.0103 (14)
C690.0221 (16)0.072 (2)0.0277 (16)0.0036 (16)0.0099 (13)0.0089 (16)
C700.0291 (16)0.061 (2)0.0338 (17)0.0195 (16)0.0108 (14)0.0134 (16)
C710.0301 (16)0.0403 (17)0.0313 (16)0.0113 (13)0.0110 (13)0.0144 (14)
C720.0235 (14)0.0259 (14)0.0176 (12)0.0040 (11)0.0073 (11)0.0046 (11)
C730.0256 (14)0.0289 (15)0.0218 (13)0.0005 (11)0.0026 (11)0.0109 (12)
C740.0306 (16)0.0397 (17)0.0302 (15)0.0016 (13)0.0021 (13)0.0234 (14)
C750.0314 (16)0.0286 (16)0.0497 (19)0.0026 (13)0.0059 (14)0.0264 (15)
C760.0324 (16)0.0189 (14)0.0411 (17)0.0021 (12)0.0134 (14)0.0101 (13)
C770.0267 (14)0.0233 (14)0.0281 (14)0.0044 (11)0.0109 (12)0.0113 (12)
C780.0178 (13)0.0206 (13)0.0231 (13)0.0010 (10)0.0024 (10)0.0097 (11)
C790.0290 (15)0.0253 (15)0.0412 (17)0.0076 (12)0.0132 (13)0.0116 (13)
C800.0245 (15)0.0340 (17)0.059 (2)0.0059 (13)0.0150 (15)0.0140 (16)
C810.0254 (16)0.0377 (19)0.070 (2)0.0107 (14)0.0116 (16)0.0091 (17)
C820.0321 (18)0.0288 (17)0.077 (3)0.0093 (14)0.0086 (17)0.0176 (17)
C830.0232 (15)0.0299 (16)0.0500 (19)0.0052 (12)0.0095 (14)0.0155 (14)
C840.0193 (13)0.0231 (14)0.0241 (13)0.0050 (11)0.0055 (11)0.0060 (11)
C850.0246 (14)0.0263 (14)0.0251 (14)0.0040 (11)0.0028 (11)0.0108 (12)
C860.0359 (16)0.0328 (16)0.0243 (14)0.0060 (13)0.0013 (13)0.0156 (13)
C870.0425 (17)0.0283 (15)0.0201 (14)0.0005 (13)0.0074 (13)0.0106 (12)
C880.0323 (16)0.0263 (15)0.0238 (14)0.0012 (12)0.0111 (12)0.0075 (12)
C890.0216 (13)0.0229 (13)0.0240 (13)0.0011 (11)0.0038 (11)0.0108 (11)
C900.0207 (13)0.0166 (12)0.0187 (12)0.0014 (10)0.0030 (10)0.0086 (10)
C910.0346 (16)0.0210 (14)0.0236 (14)0.0043 (12)0.0091 (12)0.0083 (11)
C920.0406 (17)0.0253 (15)0.0229 (14)0.0023 (12)0.0071 (13)0.0130 (12)
C930.0398 (17)0.0351 (16)0.0217 (14)0.0010 (13)0.0122 (13)0.0111 (13)
C940.0358 (17)0.0406 (17)0.0274 (15)0.0134 (14)0.0160 (13)0.0103 (13)
C950.0290 (15)0.0326 (15)0.0270 (14)0.0122 (12)0.0112 (12)0.0140 (12)
C960.0197 (13)0.0209 (13)0.0202 (12)0.0014 (10)0.0068 (10)0.0076 (10)
C970.0441 (19)0.0284 (16)0.0339 (16)0.0032 (14)0.0025 (14)0.0145 (14)
C980.054 (2)0.0330 (18)0.053 (2)0.0104 (16)0.0005 (18)0.0210 (17)
C990.0387 (19)0.0292 (17)0.0416 (19)0.0045 (14)0.0066 (15)0.0055 (14)
C1000.0342 (16)0.0304 (16)0.0264 (15)0.0098 (13)0.0013 (13)0.0065 (12)
C1010.0272 (14)0.0265 (14)0.0236 (14)0.0084 (12)0.0077 (12)0.0095 (11)
C1020.0238 (14)0.0204 (13)0.0213 (13)0.0072 (11)0.0070 (11)0.0056 (11)
C1030.0265 (14)0.0276 (14)0.0194 (13)0.0089 (11)0.0063 (11)0.0086 (11)
C1040.0344 (16)0.0307 (15)0.0199 (13)0.0191 (13)0.0092 (12)0.0104 (12)
C1050.0466 (18)0.0246 (15)0.0240 (14)0.0167 (13)0.0124 (13)0.0117 (12)
C1060.0373 (16)0.0217 (14)0.0282 (15)0.0047 (12)0.0128 (13)0.0096 (12)
C1070.0255 (14)0.0260 (14)0.0205 (13)0.0082 (11)0.0074 (11)0.0093 (11)
C1080.0243 (13)0.0192 (12)0.0162 (12)0.0091 (10)0.0081 (10)0.0080 (10)
O10.027 (2)0.037 (2)0.0372 (19)0.0094 (16)0.0085 (16)0.0203 (18)
C1090.042 (4)0.049 (4)0.051 (4)0.002 (3)0.025 (4)0.012 (3)
C1100.038 (3)0.054 (4)0.059 (4)0.003 (3)0.014 (3)0.017 (3)
C1110.071 (5)0.047 (4)0.042 (3)0.037 (4)0.015 (3)0.020 (3)
C1120.127 (12)0.033 (4)0.065 (7)0.014 (5)0.039 (7)0.014 (4)
O20.036 (5)0.038 (5)0.039 (4)0.017 (4)0.019 (4)0.018 (4)
C1130.020 (5)0.033 (5)0.049 (6)0.005 (4)0.002 (4)0.014 (4)
C1140.054 (14)0.13 (3)0.18 (3)0.069 (18)0.047 (18)0.11 (3)
C1150.029 (6)0.032 (8)0.041 (7)0.027 (7)0.023 (6)0.020 (7)
C1160.041 (7)0.062 (9)0.175 (16)0.023 (6)0.039 (9)0.072 (10)
Geometric parameters (Å, º) top
I1—Ni12.6028 (7)C55—C601.394 (3)
I2—Ni22.6041 (8)C55—H55A0.9500
Ni1—P32.2596 (9)C56—C571.380 (4)
Ni1—P12.3054 (9)C56—H56A0.9500
Ni1—P22.3153 (8)C57—C581.379 (4)
Ni2—P42.2800 (9)C57—H57A0.9500
Ni2—P62.2812 (9)C58—C591.396 (4)
Ni2—P52.3276 (8)C58—H58A0.9500
P1—C181.831 (2)C59—C601.392 (3)
P1—C121.833 (2)C59—H59A0.9500
P1—C61.839 (2)C61—C621.383 (4)
P2—C301.825 (3)C61—C661.398 (3)
P2—C241.833 (3)C61—H61A0.9500
P2—C361.837 (2)C62—C631.382 (3)
P3—C481.831 (2)C62—H62A0.9500
P3—C421.836 (2)C63—C641.383 (3)
P3—C541.836 (2)C63—H63A0.9500
P4—C661.831 (2)C64—C651.383 (3)
P4—C601.831 (3)C64—H64A0.9500
P4—C721.835 (3)C65—C661.389 (3)
P5—C901.832 (3)C65—H65A0.9500
P5—C841.835 (3)C67—C721.382 (4)
P5—C781.837 (3)C67—C681.394 (4)
P6—C1081.830 (2)C67—H67A0.9500
P6—C1021.835 (3)C68—C691.375 (5)
P6—C961.842 (3)C68—H68A0.9500
C1—C21.386 (3)C69—C701.378 (5)
C1—C61.393 (3)C69—H69A0.9500
C1—H1A0.9500C70—C711.389 (4)
C2—C31.376 (4)C70—H70A0.9500
C2—H2A0.9500C71—C721.395 (4)
C3—C41.376 (4)C71—H71A0.9500
C3—H3A0.9500C73—C741.387 (4)
C4—C51.391 (3)C73—C781.396 (4)
C4—H4A0.9500C73—H73A0.9500
C5—C61.397 (3)C74—C751.376 (4)
C5—H5A0.9500C74—H74A0.9500
C7—C81.384 (3)C75—C761.380 (4)
C7—C121.388 (3)C75—H75A0.9500
C7—H7A0.9500C76—C771.387 (4)
C8—C91.384 (4)C76—H76A0.9500
C8—H8A0.9500C77—C781.393 (3)
C9—C101.368 (4)C77—H77A0.9500
C9—H9A0.9500C79—C841.388 (4)
C10—C111.389 (4)C79—C801.398 (4)
C10—H10A0.9500C79—H79A0.9500
C11—C121.386 (3)C80—C811.382 (4)
C11—H11A0.9500C80—H80A0.9500
C13—C141.382 (3)C81—C821.374 (4)
C13—C181.394 (3)C81—H81A0.9500
C13—H13A0.9500C82—C831.383 (4)
C14—C151.385 (4)C82—H82A0.9500
C14—H14A0.9500C83—C841.392 (4)
C15—C161.389 (4)C83—H83A0.9500
C15—H15A0.9500C85—C861.392 (4)
C16—C171.380 (4)C85—C901.396 (3)
C16—H16A0.9500C85—H85A0.9500
C17—C181.393 (3)C86—C871.370 (4)
C17—H17A0.9500C86—H86A0.9500
C19—C241.378 (4)C87—C881.387 (4)
C19—C201.391 (4)C87—H87A0.9500
C19—H19A0.9500C88—C891.385 (4)
C20—C211.369 (4)C88—H88A0.9500
C20—H20A0.9500C89—C901.394 (3)
C21—C221.382 (4)C89—H89A0.9500
C21—H21A0.9500C91—C921.386 (4)
C22—C231.383 (4)C91—C961.399 (4)
C22—H22A0.9500C91—H91A0.9500
C23—C241.395 (4)C92—C931.379 (4)
C23—H23A0.9500C92—H92A0.9500
C25—C261.384 (4)C93—C941.383 (4)
C25—C301.398 (4)C93—H93A0.9500
C25—H25A0.9500C94—C951.384 (4)
C26—C271.378 (5)C94—H94A0.9500
C26—H26A0.9500C95—C961.391 (3)
C27—C281.378 (4)C95—H95A0.9500
C27—H27A0.9500C97—C1021.383 (4)
C28—C291.388 (4)C97—C981.384 (4)
C28—H28A0.9500C97—H97A0.9500
C29—C301.396 (4)C98—C991.381 (4)
C29—H29A0.9500C98—H98A0.9500
C31—C321.386 (4)C99—C1001.368 (4)
C31—C361.388 (3)C99—H99A0.9500
C31—H31A0.9500C100—C1011.384 (4)
C32—C331.378 (4)C100—H10B0.9500
C32—H32A0.9500C101—C1021.398 (3)
C33—C341.384 (4)C101—H10C0.9500
C33—H33A0.9500C103—C1041.384 (4)
C34—C351.385 (4)C103—C1081.403 (3)
C34—H34A0.9500C103—H10D0.9500
C35—C361.397 (3)C104—C1051.373 (4)
C35—H35A0.9500C104—H10E0.9500
C37—C421.385 (3)C105—C1061.387 (4)
C37—C381.389 (3)C105—H10F0.9500
C37—H37A0.9500C106—C1071.385 (4)
C38—C391.375 (4)C106—H10G0.9500
C38—H38A0.9500C107—C1081.391 (3)
C39—C401.379 (4)C107—H10H0.9500
C39—H39A0.9500O1—C1111.394 (7)
C40—C411.384 (4)O1—C1091.427 (10)
C40—H40A0.9500C109—C1101.474 (12)
C41—C421.391 (3)C109—H10I0.9900
C41—H41A0.9500C109—H10J0.9900
C43—C481.385 (3)C110—H11B0.9800
C43—C441.396 (4)C110—H11C0.9800
C43—H43A0.9500C110—H11D0.9800
C44—C451.381 (4)C111—C1121.556 (13)
C44—H44A0.9500C111—H11E0.9900
C45—C461.377 (4)C111—H11F0.9900
C45—H45A0.9500C112—H11G0.9800
C46—C471.389 (3)C112—H11H0.9800
C46—H46A0.9500C112—H11I0.9800
C47—C481.397 (3)O2—C1151.423 (15)
C47—H47A0.9500O2—C1131.461 (10)
C49—C501.383 (4)C113—C1141.486 (18)
C49—C541.390 (3)C113—H11J0.9900
C49—H49A0.9500C113—H11K0.9900
C50—C511.380 (4)C114—H11L0.9800
C50—H50A0.9500C114—H11M0.9800
C51—C521.384 (3)C114—H11N0.9800
C51—H51A0.9500C115—C1161.537 (18)
C52—C531.384 (3)C115—H11O0.9900
C52—H52A0.9500C115—H11P0.9900
C53—C541.395 (3)C116—H11Q0.9800
C53—H53A0.9500C116—H11R0.9800
C55—C561.386 (3)C116—H11S0.9800
P3—Ni1—P1105.34 (2)C52—C53—H53A119.8
P3—Ni1—P2109.96 (3)C54—C53—H53A119.8
P1—Ni1—P2119.97 (3)C49—C54—C53118.8 (2)
P3—Ni1—I1100.38 (2)C49—C54—P3122.58 (19)
P1—Ni1—I1113.73 (2)C53—C54—P3118.62 (18)
P2—Ni1—I1105.72 (3)C56—C55—C60120.3 (2)
P4—Ni2—P6106.95 (3)C56—C55—H55A119.9
P4—Ni2—P5116.77 (3)C60—C55—H55A119.9
P6—Ni2—P5113.82 (3)C57—C56—C55120.6 (3)
P4—Ni2—I298.22 (2)C57—C56—H56A119.7
P6—Ni2—I2108.67 (2)C55—C56—H56A119.7
P5—Ni2—I2111.11 (2)C58—C57—C56119.8 (2)
C18—P1—C12101.16 (11)C58—C57—H57A120.1
C18—P1—C6102.89 (11)C56—C57—H57A120.1
C12—P1—C699.64 (11)C57—C58—C59120.0 (3)
C18—P1—Ni1118.71 (8)C57—C58—H58A120.0
C12—P1—Ni1113.40 (8)C59—C58—H58A120.0
C6—P1—Ni1118.11 (8)C60—C59—C58120.6 (3)
C30—P2—C24105.12 (12)C60—C59—H59A119.7
C30—P2—C36102.73 (11)C58—C59—H59A119.7
C24—P2—C3699.78 (11)C59—C60—C55118.7 (2)
C30—P2—Ni1114.77 (8)C59—C60—P4122.0 (2)
C24—P2—Ni1113.52 (8)C55—C60—P4118.93 (19)
C36—P2—Ni1118.93 (8)C62—C61—C66120.3 (2)
C48—P3—C42104.30 (11)C62—C61—H61A119.8
C48—P3—C54100.51 (11)C66—C61—H61A119.8
C42—P3—C54103.04 (11)C63—C62—C61120.7 (2)
C48—P3—Ni1115.28 (8)C63—C62—H62A119.6
C42—P3—Ni1116.74 (8)C61—C62—H62A119.6
C54—P3—Ni1114.91 (8)C62—C63—C64119.4 (2)
C66—P4—C60100.63 (11)C62—C63—H63A120.3
C66—P4—C72104.28 (12)C64—C63—H63A120.3
C60—P4—C72102.56 (12)C65—C64—C63120.2 (2)
C66—P4—Ni2117.16 (8)C65—C64—H64A119.9
C60—P4—Ni2121.61 (8)C63—C64—H64A119.9
C72—P4—Ni2108.49 (8)C64—C65—C66121.0 (2)
C90—P5—C84101.51 (12)C64—C65—H65A119.5
C90—P5—C78101.66 (11)C66—C65—H65A119.5
C84—P5—C78102.71 (12)C65—C66—C61118.4 (2)
C90—P5—Ni2115.01 (8)C65—C66—P4118.07 (18)
C84—P5—Ni2116.57 (8)C61—C66—P4123.41 (19)
C78—P5—Ni2117.04 (8)C72—C67—C68120.3 (3)
C108—P6—C102102.58 (11)C72—C67—H67A119.9
C108—P6—C96101.74 (11)C68—C67—H67A119.9
C102—P6—C96101.88 (12)C69—C68—C67120.6 (3)
C108—P6—Ni2121.16 (8)C69—C68—H68A119.7
C102—P6—Ni2112.95 (8)C67—C68—H68A119.7
C96—P6—Ni2114.10 (8)C68—C69—C70119.7 (3)
C2—C1—C6120.0 (2)C68—C69—H69A120.1
C2—C1—H1A120.0C70—C69—H69A120.1
C6—C1—H1A120.0C69—C70—C71119.9 (3)
C3—C2—C1121.0 (3)C69—C70—H70A120.0
C3—C2—H2A119.5C71—C70—H70A120.0
C1—C2—H2A119.5C70—C71—C72120.8 (3)
C4—C3—C2119.8 (2)C70—C71—H71A119.6
C4—C3—H3A120.1C72—C71—H71A119.6
C2—C3—H3A120.1C67—C72—C71118.6 (3)
C3—C4—C5120.0 (3)C67—C72—P4124.0 (2)
C3—C4—H4A120.0C71—C72—P4117.1 (2)
C5—C4—H4A120.0C74—C73—C78120.9 (3)
C4—C5—C6120.6 (2)C74—C73—H73A119.5
C4—C5—H5A119.7C78—C73—H73A119.5
C6—C5—H5A119.7C75—C74—C73120.1 (3)
C1—C6—C5118.6 (2)C75—C74—H74A119.9
C1—C6—P1120.72 (19)C73—C74—H74A119.9
C5—C6—P1120.58 (18)C74—C75—C76119.8 (3)
C8—C7—C12121.0 (2)C74—C75—H75A120.1
C8—C7—H7A119.5C76—C75—H75A120.1
C12—C7—H7A119.5C75—C76—C77120.3 (3)
C9—C8—C7120.0 (3)C75—C76—H76A119.8
C9—C8—H8A120.0C77—C76—H76A119.8
C7—C8—H8A120.0C76—C77—C78120.7 (3)
C10—C9—C8119.6 (3)C76—C77—H77A119.6
C10—C9—H9A120.2C78—C77—H77A119.6
C8—C9—H9A120.2C77—C78—C73118.0 (2)
C9—C10—C11120.5 (3)C77—C78—P5124.2 (2)
C9—C10—H10A119.8C73—C78—P5117.8 (2)
C11—C10—H10A119.8C84—C79—C80120.3 (3)
C12—C11—C10120.7 (3)C84—C79—H79A119.8
C12—C11—H11A119.6C80—C79—H79A119.8
C10—C11—H11A119.6C81—C80—C79120.1 (3)
C11—C12—C7118.2 (2)C81—C80—H80A119.9
C11—C12—P1122.00 (19)C79—C80—H80A119.9
C7—C12—P1119.61 (19)C82—C81—C80119.5 (3)
C14—C13—C18120.7 (2)C82—C81—H81A120.2
C14—C13—H13A119.7C80—C81—H81A120.2
C18—C13—H13A119.7C81—C82—C83120.8 (3)
C13—C14—C15120.7 (2)C81—C82—H82A119.6
C13—C14—H14A119.7C83—C82—H82A119.6
C15—C14—H14A119.7C82—C83—C84120.5 (3)
C14—C15—C16119.0 (2)C82—C83—H83A119.7
C14—C15—H15A120.5C84—C83—H83A119.7
C16—C15—H15A120.5C79—C84—C83118.7 (2)
C17—C16—C15120.3 (2)C79—C84—P5122.6 (2)
C17—C16—H16A119.8C83—C84—P5118.6 (2)
C15—C16—H16A119.8C86—C85—C90119.8 (3)
C16—C17—C18121.1 (2)C86—C85—H85A120.1
C16—C17—H17A119.5C90—C85—H85A120.1
C18—C17—H17A119.5C87—C86—C85120.8 (3)
C17—C18—C13118.2 (2)C87—C86—H86A119.6
C17—C18—P1116.89 (18)C85—C86—H86A119.6
C13—C18—P1124.94 (18)C86—C87—C88120.0 (3)
C24—C19—C20121.6 (3)C86—C87—H87A120.0
C24—C19—H19A119.2C88—C87—H87A120.0
C20—C19—H19A119.2C89—C88—C87119.7 (3)
C21—C20—C19119.5 (3)C89—C88—H88A120.2
C21—C20—H20A120.2C87—C88—H88A120.2
C19—C20—H20A120.2C88—C89—C90120.9 (2)
C20—C21—C22120.0 (3)C88—C89—H89A119.5
C20—C21—H21A120.0C90—C89—H89A119.5
C22—C21—H21A120.0C89—C90—C85118.7 (2)
C21—C22—C23120.3 (3)C89—C90—P5118.17 (19)
C21—C22—H22A119.8C85—C90—P5123.1 (2)
C23—C22—H22A119.8C92—C91—C96120.5 (3)
C22—C23—C24120.4 (3)C92—C91—H91A119.7
C22—C23—H23A119.8C96—C91—H91A119.7
C24—C23—H23A119.8C93—C92—C91120.3 (3)
C19—C24—C23118.1 (2)C93—C92—H92A119.9
C19—C24—P2118.8 (2)C91—C92—H92A119.9
C23—C24—P2123.0 (2)C92—C93—C94119.8 (3)
C26—C25—C30120.5 (3)C92—C93—H93A120.1
C26—C25—H25A119.8C94—C93—H93A120.1
C30—C25—H25A119.8C93—C94—C95120.1 (3)
C27—C26—C25120.5 (3)C93—C94—H94A120.0
C27—C26—H26A119.7C95—C94—H94A120.0
C25—C26—H26A119.7C94—C95—C96120.9 (3)
C26—C27—C28120.1 (3)C94—C95—H95A119.5
C26—C27—H27A120.0C96—C95—H95A119.5
C28—C27—H27A120.0C95—C96—C91118.3 (2)
C27—C28—C29119.7 (3)C95—C96—P6122.8 (2)
C27—C28—H28A120.1C91—C96—P6118.89 (19)
C29—C28—H28A120.1C102—C97—C98120.4 (3)
C28—C29—C30121.1 (3)C102—C97—H97A119.8
C28—C29—H29A119.5C98—C97—H97A119.8
C30—C29—H29A119.5C99—C98—C97120.6 (3)
C29—C30—C25118.1 (2)C99—C98—H98A119.7
C29—C30—P2117.06 (19)C97—C98—H98A119.7
C25—C30—P2124.6 (2)C100—C99—C98119.5 (3)
C32—C31—C36120.7 (3)C100—C99—H99A120.3
C32—C31—H31A119.6C98—C99—H99A120.3
C36—C31—H31A119.6C99—C100—C101120.5 (3)
C33—C32—C31120.0 (3)C99—C100—H10B119.8
C33—C32—H32A120.0C101—C100—H10B119.8
C31—C32—H32A120.0C100—C101—C102120.5 (3)
C32—C33—C34120.0 (2)C100—C101—H10C119.7
C32—C33—H33A120.0C102—C101—H10C119.7
C34—C33—H33A120.0C97—C102—C101118.4 (2)
C33—C34—C35120.2 (3)C97—C102—P6121.4 (2)
C33—C34—H34A119.9C101—C102—P6120.1 (2)
C35—C34—H34A119.9C104—C103—C108120.5 (3)
C34—C35—C36120.3 (2)C104—C103—H10D119.8
C34—C35—H35A119.9C108—C103—H10D119.8
C36—C35—H35A119.9C105—C104—C103120.6 (3)
C31—C36—C35118.8 (2)C105—C104—H10E119.7
C31—C36—P2124.0 (2)C103—C104—H10E119.7
C35—C36—P2117.23 (19)C104—C105—C106119.9 (3)
C42—C37—C38121.0 (2)C104—C105—H10F120.0
C42—C37—H37A119.5C106—C105—H10F120.0
C38—C37—H37A119.5C107—C106—C105119.6 (3)
C39—C38—C37119.8 (3)C107—C106—H10G120.2
C39—C38—H38A120.1C105—C106—H10G120.2
C37—C38—H38A120.1C106—C107—C108121.4 (2)
C38—C39—C40119.9 (3)C106—C107—H10H119.3
C38—C39—H39A120.0C108—C107—H10H119.3
C40—C39—H39A120.0C107—C108—C103118.0 (2)
C39—C40—C41120.3 (3)C107—C108—P6118.21 (19)
C39—C40—H40A119.8C103—C108—P6123.78 (19)
C41—C40—H40A119.8C111—O1—C109115.0 (6)
C40—C41—C42120.5 (3)O1—C109—C110115.2 (8)
C40—C41—H41A119.8O1—C109—H10I108.5
C42—C41—H41A119.8C110—C109—H10I108.5
C37—C42—C41118.5 (2)O1—C109—H10J108.5
C37—C42—P3117.32 (18)C110—C109—H10J108.5
C41—C42—P3124.0 (2)H10I—C109—H10J107.5
C48—C43—C44120.4 (3)O1—C111—C112107.0 (7)
C48—C43—H43A119.8O1—C111—H11E110.3
C44—C43—H43A119.8C112—C111—H11E110.3
C45—C44—C43120.0 (3)O1—C111—H11F110.3
C45—C44—H44A120.0C112—C111—H11F110.3
C43—C44—H44A120.0H11E—C111—H11F108.6
C46—C45—C44120.0 (2)C115—O2—C113113.3 (10)
C46—C45—H45A120.0O2—C113—C114108.1 (11)
C44—C45—H45A120.0O2—C113—H11J110.1
C45—C46—C47120.3 (3)C114—C113—H11J110.1
C45—C46—H46A119.8O2—C113—H11K110.1
C47—C46—H46A119.8C114—C113—H11K110.1
C46—C47—C48120.2 (2)H11J—C113—H11K108.4
C46—C47—H47A119.9C113—C114—H11L109.5
C48—C47—H47A119.9C113—C114—H11M109.5
C43—C48—C47119.1 (2)H11L—C114—H11M109.5
C43—C48—P3123.43 (19)C113—C114—H11N109.5
C47—C48—P3117.45 (18)H11L—C114—H11N109.5
C50—C49—C54120.4 (2)H11M—C114—H11N109.5
C50—C49—H49A119.8O2—C115—C116108.2 (11)
C54—C49—H49A119.8O2—C115—H11O110.1
C51—C50—C49120.6 (2)C116—C115—H11O110.1
C51—C50—H50A119.7O2—C115—H11P110.1
C49—C50—H50A119.7C116—C115—H11P110.1
C50—C51—C52119.5 (2)H11O—C115—H11P108.4
C50—C51—H51A120.2C115—C116—H11Q109.5
C52—C51—H51A120.2C115—C116—H11R109.5
C53—C52—C51120.3 (2)H11Q—C116—H11R109.5
C53—C52—H52A119.9C115—C116—H11S109.5
C51—C52—H52A119.9H11Q—C116—H11S109.5
C52—C53—C54120.4 (2)H11R—C116—H11S109.5
P3—Ni1—P1—C1881.40 (9)C45—C46—C47—C481.1 (4)
P2—Ni1—P1—C1843.13 (9)C44—C43—C48—C470.2 (4)
I1—Ni1—P1—C18169.64 (9)C44—C43—C48—P3177.4 (2)
P3—Ni1—P1—C12160.08 (9)C46—C47—C48—C430.6 (4)
P2—Ni1—P1—C1275.39 (9)C46—C47—C48—P3176.77 (19)
I1—Ni1—P1—C1251.13 (9)C42—P3—C48—C435.0 (2)
P3—Ni1—P1—C644.11 (9)C54—P3—C48—C43101.5 (2)
P2—Ni1—P1—C6168.64 (9)Ni1—P3—C48—C43134.35 (19)
I1—Ni1—P1—C664.84 (9)C42—P3—C48—C47177.73 (19)
P3—Ni1—P2—C3063.52 (10)C54—P3—C48—C4775.8 (2)
P1—Ni1—P2—C3058.79 (10)Ni1—P3—C48—C4748.4 (2)
I1—Ni1—P2—C30171.05 (10)C54—C49—C50—C510.0 (4)
P3—Ni1—P2—C24175.54 (9)C49—C50—C51—C520.2 (4)
P1—Ni1—P2—C2462.16 (10)C50—C51—C52—C530.7 (4)
I1—Ni1—P2—C2468.00 (9)C51—C52—C53—C541.0 (4)
P3—Ni1—P2—C3658.65 (10)C50—C49—C54—C530.3 (4)
P1—Ni1—P2—C36179.04 (9)C50—C49—C54—P3178.5 (2)
I1—Ni1—P2—C3648.89 (10)C52—C53—C54—C490.8 (4)
P1—Ni1—P3—C48161.25 (9)C52—C53—C54—P3179.02 (18)
P2—Ni1—P3—C4830.64 (9)C48—P3—C54—C4921.0 (2)
I1—Ni1—P3—C4880.42 (9)C42—P3—C54—C4986.5 (2)
P1—Ni1—P3—C4238.30 (9)Ni1—P3—C54—C49145.39 (19)
P2—Ni1—P3—C4292.31 (9)C48—P3—C54—C53157.19 (19)
I1—Ni1—P3—C42156.62 (9)C42—P3—C54—C5395.3 (2)
P1—Ni1—P3—C5482.54 (9)Ni1—P3—C54—C5332.8 (2)
P2—Ni1—P3—C54146.86 (9)C60—C55—C56—C572.1 (4)
I1—Ni1—P3—C5435.79 (9)C55—C56—C57—C580.7 (4)
P6—Ni2—P4—C6636.67 (9)C56—C57—C58—C590.9 (4)
P5—Ni2—P4—C6692.15 (9)C57—C58—C59—C601.0 (4)
I2—Ni2—P4—C66149.13 (9)C58—C59—C60—C550.4 (4)
P6—Ni2—P4—C6087.33 (10)C58—C59—C60—P4172.2 (2)
P5—Ni2—P4—C60143.85 (10)C56—C55—C60—C591.9 (4)
I2—Ni2—P4—C6025.13 (10)C56—C55—C60—P4170.91 (19)
P6—Ni2—P4—C72154.31 (9)C66—P4—C60—C5982.5 (2)
P5—Ni2—P4—C7225.49 (10)C72—P4—C60—C5924.8 (2)
I2—Ni2—P4—C7293.22 (9)Ni2—P4—C60—C59146.09 (18)
P4—Ni2—P5—C90179.07 (9)C66—P4—C60—C5590.0 (2)
P6—Ni2—P5—C9053.63 (9)C72—P4—C60—C55162.6 (2)
I2—Ni2—P5—C9069.43 (9)Ni2—P4—C60—C5541.4 (2)
P4—Ni2—P5—C8462.28 (10)C66—C61—C62—C630.4 (4)
P6—Ni2—P5—C84172.28 (10)C61—C62—C63—C640.5 (4)
I2—Ni2—P5—C8449.22 (10)C62—C63—C64—C650.1 (4)
P4—Ni2—P5—C7859.82 (10)C63—C64—C65—C660.7 (4)
P6—Ni2—P5—C7865.61 (10)C64—C65—C66—C610.7 (4)
I2—Ni2—P5—C78171.33 (9)C64—C65—C66—P4176.79 (19)
P4—Ni2—P6—C10870.35 (9)C62—C61—C66—C650.2 (4)
P5—Ni2—P6—C10860.14 (10)C62—C61—C66—P4176.0 (2)
I2—Ni2—P6—C108175.47 (9)C60—P4—C66—C65174.49 (19)
P4—Ni2—P6—C10251.82 (10)C72—P4—C66—C6579.5 (2)
P5—Ni2—P6—C102177.68 (9)Ni2—P4—C66—C6540.4 (2)
I2—Ni2—P6—C10253.30 (10)C60—P4—C66—C611.4 (2)
P4—Ni2—P6—C96167.57 (9)C72—P4—C66—C61104.7 (2)
P5—Ni2—P6—C9661.93 (9)Ni2—P4—C66—C61135.43 (19)
I2—Ni2—P6—C9662.45 (9)C72—C67—C68—C691.4 (4)
C6—C1—C2—C30.6 (4)C67—C68—C69—C700.5 (5)
C1—C2—C3—C40.3 (4)C68—C69—C70—C710.8 (5)
C2—C3—C4—C50.7 (4)C69—C70—C71—C721.1 (4)
C3—C4—C5—C60.2 (4)C68—C67—C72—C711.1 (4)
C2—C1—C6—C51.0 (4)C68—C67—C72—P4173.5 (2)
C2—C1—C6—P1177.45 (18)C70—C71—C72—C670.2 (4)
C4—C5—C6—C10.7 (4)C70—C71—C72—P4175.1 (2)
C4—C5—C6—P1177.09 (19)C66—P4—C72—C6710.3 (2)
C18—P1—C6—C154.1 (2)C60—P4—C72—C67114.9 (2)
C12—P1—C6—C1158.0 (2)Ni2—P4—C72—C67115.2 (2)
Ni1—P1—C6—C178.8 (2)C66—P4—C72—C71175.0 (2)
C18—P1—C6—C5129.5 (2)C60—P4—C72—C7170.5 (2)
C12—P1—C6—C525.6 (2)Ni2—P4—C72—C7159.4 (2)
Ni1—P1—C6—C597.54 (19)C78—C73—C74—C750.4 (4)
C12—C7—C8—C91.9 (4)C73—C74—C75—C762.0 (4)
C7—C8—C9—C100.3 (4)C74—C75—C76—C770.9 (4)
C8—C9—C10—C111.2 (5)C75—C76—C77—C781.9 (4)
C9—C10—C11—C121.0 (5)C76—C77—C78—C733.4 (4)
C10—C11—C12—C70.7 (4)C76—C77—C78—P5175.2 (2)
C10—C11—C12—P1175.4 (2)C74—C73—C78—C772.2 (4)
C8—C7—C12—C112.1 (4)C74—C73—C78—P5176.4 (2)
C8—C7—C12—P1177.01 (19)C90—P5—C78—C776.9 (2)
C18—P1—C12—C1126.2 (2)C84—P5—C78—C77111.7 (2)
C6—P1—C12—C1179.1 (2)Ni2—P5—C78—C77119.2 (2)
Ni1—P1—C12—C11154.5 (2)C90—P5—C78—C73174.5 (2)
C18—P1—C12—C7159.1 (2)C84—P5—C78—C7369.7 (2)
C6—P1—C12—C795.6 (2)Ni2—P5—C78—C7359.3 (2)
Ni1—P1—C12—C730.8 (2)C84—C79—C80—C811.2 (5)
C18—C13—C14—C150.2 (4)C79—C80—C81—C820.0 (5)
C13—C14—C15—C161.6 (4)C80—C81—C82—C831.7 (6)
C14—C15—C16—C171.8 (4)C81—C82—C83—C842.1 (5)
C15—C16—C17—C180.2 (4)C80—C79—C84—C830.8 (4)
C16—C17—C18—C131.6 (4)C80—C79—C84—P5176.9 (2)
C16—C17—C18—P1179.4 (2)C82—C83—C84—C790.8 (4)
C14—C13—C18—C171.8 (4)C82—C83—C84—P5175.4 (3)
C14—C13—C18—P1179.3 (2)C90—P5—C84—C7996.5 (2)
C12—P1—C18—C1787.0 (2)C78—P5—C84—C798.4 (3)
C6—P1—C18—C17170.23 (19)Ni2—P5—C84—C79137.7 (2)
Ni1—P1—C18—C1737.7 (2)C90—P5—C84—C8379.6 (2)
C12—P1—C18—C1391.9 (2)C78—P5—C84—C83175.5 (2)
C6—P1—C18—C1310.9 (2)Ni2—P5—C84—C8346.1 (2)
Ni1—P1—C18—C13143.42 (19)C90—C85—C86—C870.8 (4)
C24—C19—C20—C210.1 (5)C85—C86—C87—C880.6 (4)
C19—C20—C21—C220.1 (5)C86—C87—C88—C891.2 (4)
C20—C21—C22—C230.6 (5)C87—C88—C89—C900.4 (4)
C21—C22—C23—C241.0 (5)C88—C89—C90—C850.9 (4)
C20—C19—C24—C230.5 (4)C88—C89—C90—P5179.01 (19)
C20—C19—C24—P2176.9 (2)C86—C85—C90—C891.5 (4)
C22—C23—C24—C191.0 (4)C86—C85—C90—P5178.4 (2)
C22—C23—C24—P2177.2 (2)C84—P5—C90—C89179.56 (19)
C30—P2—C24—C19120.7 (2)C78—P5—C90—C8973.8 (2)
C36—P2—C24—C19133.2 (2)Ni2—P5—C90—C8953.7 (2)
Ni1—P2—C24—C195.5 (2)C84—P5—C90—C850.5 (2)
C30—P2—C24—C2363.1 (3)C78—P5—C90—C85106.3 (2)
C36—P2—C24—C2343.0 (3)Ni2—P5—C90—C85126.25 (19)
Ni1—P2—C24—C23170.6 (2)C96—C91—C92—C931.1 (4)
C30—C25—C26—C270.1 (4)C91—C92—C93—C940.4 (4)
C25—C26—C27—C281.6 (4)C92—C93—C94—C951.1 (4)
C26—C27—C28—C291.3 (4)C93—C94—C95—C960.4 (4)
C27—C28—C29—C300.4 (4)C94—C95—C96—C911.1 (4)
C28—C29—C30—C251.8 (4)C94—C95—C96—P6179.4 (2)
C28—C29—C30—P2173.0 (2)C92—C91—C96—C951.8 (4)
C26—C25—C30—C291.5 (4)C92—C91—C96—P6179.8 (2)
C26—C25—C30—P2172.8 (2)C108—P6—C96—C9513.5 (2)
C24—P2—C30—C29178.7 (2)C102—P6—C96—C9592.3 (2)
C36—P2—C30—C2974.7 (2)Ni2—P6—C96—C95145.7 (2)
Ni1—P2—C30—C2955.8 (2)C108—P6—C96—C91164.9 (2)
C24—P2—C30—C256.9 (2)C102—P6—C96—C9189.4 (2)
C36—P2—C30—C25110.9 (2)Ni2—P6—C96—C9132.6 (2)
Ni1—P2—C30—C25118.6 (2)C102—C97—C98—C990.4 (5)
C36—C31—C32—C331.1 (4)C97—C98—C99—C1001.4 (6)
C31—C32—C33—C340.3 (4)C98—C99—C100—C1010.9 (5)
C32—C33—C34—C350.8 (4)C99—C100—C101—C1020.6 (4)
C33—C34—C35—C360.9 (4)C98—C97—C102—C1011.1 (5)
C32—C31—C36—C351.0 (4)C98—C97—C102—P6176.0 (3)
C32—C31—C36—P2179.4 (2)C100—C101—C102—C971.6 (4)
C34—C35—C36—C310.1 (4)C100—C101—C102—P6176.6 (2)
C34—C35—C36—P2179.6 (2)C108—P6—C102—C97137.9 (2)
C30—P2—C36—C3110.7 (2)C96—P6—C102—C9732.9 (3)
C24—P2—C36—C31118.8 (2)Ni2—P6—C102—C9790.0 (2)
Ni1—P2—C36—C31117.3 (2)C108—P6—C102—C10147.2 (2)
C30—P2—C36—C35169.00 (19)C96—P6—C102—C101152.3 (2)
C24—P2—C36—C3560.9 (2)Ni2—P6—C102—C10184.9 (2)
Ni1—P2—C36—C3563.0 (2)C108—C103—C104—C1050.8 (4)
C42—C37—C38—C390.2 (4)C103—C104—C105—C1060.4 (4)
C37—C38—C39—C401.2 (4)C104—C105—C106—C1070.2 (4)
C38—C39—C40—C411.2 (4)C105—C106—C107—C1080.4 (4)
C39—C40—C41—C420.2 (4)C106—C107—C108—C1030.8 (4)
C38—C37—C42—C410.8 (4)C106—C107—C108—P6178.6 (2)
C38—C37—C42—P3175.0 (2)C104—C103—C108—C1071.0 (4)
C40—C41—C42—C370.8 (4)C104—C103—C108—P6178.62 (19)
C40—C41—C42—P3174.7 (2)C102—P6—C108—C107158.25 (19)
C48—P3—C42—C37104.4 (2)C96—P6—C108—C10796.6 (2)
C54—P3—C42—C37150.95 (19)Ni2—P6—C108—C10731.2 (2)
Ni1—P3—C42—C3724.0 (2)C102—P6—C108—C10324.1 (2)
C48—P3—C42—C4180.0 (2)C96—P6—C108—C10381.0 (2)
C54—P3—C42—C4124.6 (2)Ni2—P6—C108—C103151.15 (18)
Ni1—P3—C42—C41151.50 (19)C111—O1—C109—C11072.7 (11)
C48—C43—C44—C450.5 (4)C109—O1—C111—C112174.0 (8)
C43—C44—C45—C460.0 (4)C115—O2—C113—C114174.2 (14)
C44—C45—C46—C470.8 (4)C113—O2—C115—C116175.6 (10)
 

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