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In the title compound, [IrCl(C10H8N2)(C22H17N3)](PF6)2·2C2H3N, the complex cation [IrIIICl(bpy)(tterpy)]2+ shows a deformed octa­hedral coordination geometry (tterpy = 4'-tol­yl-2,2':6',2''-terpyridine and bpy = 2,2'-bipyridine). Due to the relatively strong inter­cationic tterpy-tterpy associations, the tol­yl group deviates significantly from ideal geometry. The benzene ring of tterpy is inclined with respect to the central pyrid­yl ring at an angle of 24.7 (1)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805018702/ob6535sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805018702/ob6535Isup2.hkl
Contains datablock I

CCDC reference: 277740

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.018
  • wR factor = 0.045
  • Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2 PLAT432_ALERT_2_C Short Inter X...Y Contact C13 .. C18 .. 3.15 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: KENX (Sakai, 2002); software used to prepare material for publication: SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), KENX and ORTEPII (Johnson, 1976).

(2,2'-Bipyridine)chloro(4'-tolyl-2,2':6',2"-terpyridine)iridium(III) bis(hexafluorophosphate) acetonitrile disolvate top
Crystal data top
[IrCl(C10H8N2)(C22H17N3)](PF6)2(C2H3N)2F(000) = 2112
Mr = 1079.27? # Insert any comments here.
Monoclinic, P21/cDx = 1.873 Mg m3
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 11.3701 (5) ÅCell parameters from 9226 reflections
b = 19.4632 (8) Åθ = 2.2–28.3°
c = 17.7735 (7) ŵ = 3.74 mm1
β = 103.338 (1)°T = 100 K
V = 3827.2 (3) Å3Prism, yellow
Z = 40.28 × 0.26 × 0.2 mm
Data collection top
Bruker SMART APEX CCD-detector
diffractometer
8779 independent reflections
Radiation source: fine-focus sealed tube8138 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
Detector resolution: 8.366 pixels mm-1θmax = 27.5°, θmin = 2.4°
ω scansh = 1414
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 2525
Tmin = 0.373, Tmax = 0.473l = 2323
47376 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)] = 0.018Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.045H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0241P)2 + 2.5729P]
where P = (Fo2 + 2Fc2)/3
8779 reflections(Δ/σ)max = 0.004
535 parametersΔρmax = 0.88 e Å3
0 restraintsΔρmin = 0.48 e Å3
Special details top

Experimental. The first 50 frames were rescanned at the end of data collection to evaluate any possible decay phenomenon. Since it was judged to be negligible, no decay correction was applied to the data.

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.

Mean-plane data from final SHELXL refinement run:- Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

8.2627 (0.0040) x + 1.0181 (0.0086) y + 8.8660 (0.0081) z = 10.9958 (0.0029)

* 0.0384 (0.0006) Cl1 * -0.0411 (0.0007) N2 * 0.0461 (0.0008) N5 * -0.0433 (0.0007) N4 - 0.0011 (0.0007) Ir1

Rms deviation of fitted atoms = 0.0423

-6.5997 (0.0052) x + 11.6974 (0.0088) y + 11.8820 (0.0076) z = 6.4479 (0.0064)

Angle to previous plane (with approximate e.s.d.) = 89.20 (0.04)

* 0.0355 (0.0008) N3 * -0.0431 (0.0009) N2 * 0.0367 (0.0008) N1 * -0.0291 (0.0006) N4 0.0004 (0.0008) Ir1

Rms deviation of fitted atoms = 0.0365

-7.4474 (0.0066) x + 11.6179 (0.0125) y + 10.6984 (0.0115) z = 4.9773 (0.0117)

Angle to previous plane (with approximate e.s.d.) = 6.53 (0.11)

* -0.0006 (0.0013) N3 * 0.0043 (0.0013) C11 * -0.0060 (0.0014) C12 * 0.0042 (0.0014) C13 * -0.0006 (0.0014) C14 * -0.0012 (0.0014) C15

Rms deviation of fitted atoms = 0.0035

-6.7037 (0.0070) x + 10.9914 (0.0116) y + 12.4042 (0.0095) z = 6.3486 (0.0094)

Angle to previous plane (with approximate e.s.d.) = 7.77 (0.12)

* -0.0222 (0.0012) N2 * 0.0119 (0.0013) C6 * 0.0054 (0.0013) C7 * -0.0126 (0.0013) C8 * 0.0034 (0.0013) C9 * 0.0140 (0.0012) C10

Rms deviation of fitted atoms = 0.0131

-9.8624 (0.0048) x + 7.7717 (0.0146) y + 8.6921 (0.0131) z = 0.4484 (0.0135)

Angle to previous plane (with approximate e.s.d.) = 24.72 (0.09)

* 0.0099 (0.0014) C16 * -0.0054 (0.0014) C17 * -0.0030 (0.0015) C18 * 0.0070 (0.0015) C19 * -0.0024 (0.0015) C20 * -0.0060 (0.0014) C21

Rms deviation of fitted atoms = 0.0061

-6.7037 (0.0070) x + 10.9914 (0.0116) y + 12.4042 (0.0095) z = 6.3486 (0.0094)

Angle to previous plane (with approximate e.s.d.) = 24.72 (0.09)

* -0.0222 (0.0012) N2 * 0.0119 (0.0013) C6 * 0.0054 (0.0013) C7 * -0.0126 (0.0013) C8 * 0.0034 (0.0013) C9 * 0.0140 (0.0012) C10

Rms deviation of fitted atoms = 0.0131

-6.0393 (0.0075) x + 11.2386 (0.0127) y + 12.9010 (0.0094) z = 7.1161 (0.0062)

Angle to previous plane (with approximate e.s.d.) = 4.21 (0.12)

* 0.0119 (0.0013) N1 * -0.0027 (0.0013) C1 * -0.0077 (0.0014) C2 * 0.0088 (0.0014) C3 * 0.0004 (0.0013) C4 * -0.0107 (0.0013) C5

Rms deviation of fitted atoms = 0.0082

-7.4474 (0.0066) x + 11.6179 (0.0125) y + 10.6984 (0.0115) z = 4.9773 (0.0117)

Angle to previous plane (with approximate e.s.d.) = 11.52 (0.12)

* -0.0006 (0.0013) N3 * 0.0043 (0.0013) C11 * -0.0060 (0.0014) C12 * 0.0042 (0.0014) C13 * -0.0006 (0.0014) C14 * -0.0012 (0.0014) C15

Rms deviation of fitted atoms = 0.0035

7.5873 (0.0074) x - 0.8361 (0.0154) y + 10.1229 (0.0127) z = 10.9204 (0.0055)

Angle to previous plane (with approximate e.s.d.) = 83.21 (0.06)

* -0.0107 (0.0013) N4 * 0.0023 (0.0014) C23 * 0.0082 (0.0016) C24 * -0.0103 (0.0015) C25 * 0.0020 (0.0014) C26 * 0.0085 (0.0014) C27

Rms deviation of fitted atoms = 0.0078

7.6205 (0.0074) x + 1.6901 (0.0163) y + 9.9988 (0.0129) z = 11.3374 (0.0027)

Angle to previous plane (with approximate e.s.d.) = 7.45 (0.13)

* 0.0089 (0.0013) N5 * -0.0071 (0.0014) C28 * -0.0007 (0.0015) C29 * 0.0067 (0.0015) C30 * -0.0050 (0.0015) C31 * -0.0028 (0.0014) C32 - 3.2351 (0.0024) N7 - 3.3872 (0.0025) C35

Rms deviation of fitted atoms = 0.0059

-6.0393 (0.0075) x + 11.2386 (0.0127) y + 12.9009 (0.0094) z = 10.9842 (0.0097)

Angle to previous plane (with approximate e.s.d.) = 81.31 (0.06)

* -0.0119 (0.0013) N1_$3 $3 corresponds to –X+1, –Y+1, –Z+1 * 0.0027 (0.0013) C1_$3 * 0.0077 (0.0014) C2_$3 * -0.0088 (0.0014) C3_$3 * -0.0004 (0.0013) C4_$3 * 0.0107 (0.0013) C5_$3

Rms deviation of fitted atoms = 0.0082

-9.8624 (0.0048) x + 7.7717 (0.0146) y + 8.6921 (0.0131) z = 0.4484 (0.0135)

Angle to previous plane (with approximate e.s.d.) = 28.91 (0.09)

* 0.0099 (0.0014) C16 * -0.0054 (0.0014) C17 * -0.0030 (0.0015) C18 * 0.0070 (0.0015) C19 * -0.0024 (0.0015) C20 * -0.0060 (0.0014) C21

Rms deviation of fitted atoms = 0.0061

-7.4474 (0.0066) x + 11.6179 (0.0125) y + 10.6984 (0.0115) z = 2.4443 (0.0132)

Angle to previous plane (with approximate e.s.d.) = 19.25 (0.10)

* 0.0006 (0.0013) N3_$2 $2 corresponds to –X+2, –Y+1, –Z+1 * -0.0043 (0.0013) C11_$2 * 0.0060 (0.0014) C12_$2 * -0.0042 (0.0014) C13_$2 * 0.0006 (0.0014) C14_$2 * 0.0012 (0.0014) C15_$2

Rms deviation of fitted atoms = 0.0035

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ir10.657900 (6)0.323296 (3)0.589845 (4)0.01299 (3)
Cl10.57592 (4)0.40302 (2)0.66155 (3)0.02155 (10)
P10.89970 (5)0.12826 (3)0.81247 (3)0.01949 (10)
P20.25051 (5)0.09065 (3)0.46921 (3)0.02187 (11)
F10.97777 (12)0.19409 (6)0.85015 (8)0.0279 (3)
F21.02366 (11)0.08827 (6)0.81391 (8)0.0297 (3)
F30.90231 (12)0.09989 (7)0.89776 (8)0.0337 (3)
F40.82443 (12)0.06233 (7)0.77601 (8)0.0326 (3)
F50.77844 (12)0.16958 (7)0.81207 (8)0.0304 (3)
F60.89804 (13)0.15656 (7)0.72771 (7)0.0298 (3)
F70.39321 (14)0.08746 (13)0.48916 (10)0.0717 (7)
F80.24581 (17)0.03238 (8)0.53106 (9)0.0488 (4)
F90.24481 (14)0.03308 (7)0.40338 (8)0.0356 (3)
F100.10653 (13)0.09444 (9)0.44775 (9)0.0463 (4)
F110.25260 (17)0.14770 (8)0.40475 (9)0.0466 (4)
F120.25496 (17)0.14789 (9)0.53353 (9)0.0505 (4)
N10.50573 (15)0.32992 (8)0.50186 (10)0.0158 (3)
N20.70344 (14)0.40216 (8)0.53383 (9)0.0141 (3)
N30.82225 (14)0.34688 (8)0.66087 (9)0.0151 (3)
N40.60644 (14)0.23791 (8)0.64284 (9)0.0156 (3)
N50.73059 (14)0.24736 (8)0.53614 (9)0.0152 (3)
N60.2687 (2)0.03871 (11)0.72617 (12)0.0363 (5)
N70.5313 (2)0.20600 (12)0.37058 (12)0.0350 (5)
C10.40672 (18)0.29036 (10)0.48883 (12)0.0187 (4)
H10.40510.25250.52050.022*
C20.30661 (18)0.30399 (11)0.42970 (12)0.0198 (4)
H20.23920.27550.42180.024*
C30.30781 (18)0.36029 (10)0.38251 (12)0.0199 (4)
H30.24060.37070.34330.024*
C40.41093 (18)0.40129 (10)0.39441 (11)0.0185 (4)
H40.41380.43910.36290.022*
C50.50900 (17)0.38494 (10)0.45370 (11)0.0161 (4)
C60.62201 (17)0.42561 (10)0.47180 (11)0.0156 (4)
C70.64815 (17)0.48362 (10)0.43400 (11)0.0166 (4)
H70.59290.49960.39050.020*
C80.75789 (17)0.51851 (9)0.46093 (11)0.0156 (4)
C90.83795 (17)0.49349 (9)0.52766 (11)0.0154 (4)
H90.91070.51590.54740.018*
C100.80783 (16)0.43524 (9)0.56386 (11)0.0146 (3)
C110.87543 (17)0.40364 (9)0.63671 (11)0.0150 (3)
C120.98179 (17)0.43030 (10)0.68083 (11)0.0174 (4)
H121.01770.46820.66340.021*
C131.03456 (18)0.40020 (10)0.75121 (11)0.0196 (4)
H131.10530.41810.78190.023*
C140.98060 (19)0.34321 (11)0.77508 (12)0.0208 (4)
H141.01520.32210.82190.025*
C150.87431 (19)0.31771 (10)0.72872 (12)0.0190 (4)
H150.83820.27940.74520.023*
C160.78352 (17)0.58190 (10)0.42145 (11)0.0165 (4)
C170.72651 (18)0.59409 (11)0.34411 (12)0.0204 (4)
H170.67660.56060.31610.024*
C180.74361 (19)0.65565 (11)0.30873 (13)0.0239 (4)
H180.70460.66290.25730.029*
C190.81818 (19)0.70669 (11)0.34886 (13)0.0236 (4)
C200.8766 (2)0.69398 (11)0.42546 (13)0.0223 (4)
H200.92760.72730.45310.027*
C210.86021 (18)0.63254 (10)0.46137 (12)0.0194 (4)
H210.90070.62500.51250.023*
C220.8356 (2)0.77405 (12)0.31078 (15)0.0328 (5)
H22A0.80870.76950.25570.049*
H22B0.91960.78630.32380.049*
H22C0.78940.80920.32860.049*
C230.53831 (18)0.23835 (11)0.69522 (12)0.0204 (4)
H230.51820.28020.71420.024*
C240.4971 (2)0.17803 (11)0.72168 (13)0.0244 (4)
H240.45060.17950.75830.029*
C250.5256 (2)0.11595 (11)0.69338 (13)0.0250 (4)
H250.49670.07520.70960.030*
C260.59800 (19)0.11485 (10)0.64025 (12)0.0220 (4)
H260.61940.07340.62110.026*
C270.63775 (18)0.17659 (9)0.61620 (11)0.0163 (4)
C280.71282 (18)0.18207 (9)0.55912 (11)0.0165 (4)
C290.76399 (19)0.12637 (11)0.53018 (12)0.0223 (4)
H290.75210.08210.54670.027*
C300.8332 (2)0.13708 (11)0.47633 (13)0.0264 (5)
H300.86880.10020.45670.032*
C310.8486 (2)0.20341 (12)0.45227 (13)0.0255 (4)
H310.89360.21160.41560.031*
C320.79635 (18)0.25742 (11)0.48315 (12)0.0205 (4)
H320.80700.30190.46690.025*
C330.1741 (2)0.04024 (12)0.68685 (13)0.0281 (5)
C340.0544 (2)0.04416 (13)0.63618 (14)0.0327 (5)
H34A0.00100.06770.66220.049*
H34B0.02450.00140.62270.049*
H34C0.05850.06880.59010.049*
C350.5309 (2)0.14744 (13)0.36556 (13)0.0286 (5)
C360.5298 (2)0.07291 (13)0.35768 (14)0.0350 (5)
H36A0.44850.05750.33730.053*
H36B0.56080.05230.40740.053*
H36C0.57940.05980.32310.053*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ir10.01342 (4)0.01063 (4)0.01489 (4)0.00068 (2)0.00320 (3)0.00123 (2)
Cl10.0239 (2)0.0170 (2)0.0250 (2)0.00375 (18)0.00815 (19)0.00008 (18)
P10.0190 (2)0.0168 (2)0.0214 (3)0.00117 (19)0.00196 (19)0.00291 (19)
P20.0240 (3)0.0208 (3)0.0201 (3)0.0007 (2)0.0038 (2)0.0015 (2)
F10.0301 (7)0.0203 (6)0.0308 (7)0.0041 (5)0.0019 (5)0.0016 (5)
F20.0217 (6)0.0223 (6)0.0437 (8)0.0048 (5)0.0046 (6)0.0012 (6)
F30.0308 (7)0.0419 (8)0.0266 (7)0.0056 (6)0.0026 (5)0.0140 (6)
F40.0270 (7)0.0219 (6)0.0432 (8)0.0043 (5)0.0032 (6)0.0011 (6)
F50.0236 (7)0.0351 (8)0.0316 (7)0.0093 (5)0.0043 (5)0.0017 (6)
F60.0389 (8)0.0280 (7)0.0229 (6)0.0029 (6)0.0080 (6)0.0042 (5)
F70.0254 (8)0.150 (2)0.0361 (9)0.0017 (10)0.0004 (7)0.0112 (11)
F80.0861 (13)0.0346 (8)0.0308 (8)0.0147 (8)0.0236 (8)0.0111 (6)
F90.0586 (9)0.0235 (7)0.0255 (7)0.0069 (6)0.0115 (6)0.0031 (5)
F100.0258 (8)0.0691 (11)0.0433 (9)0.0029 (7)0.0067 (6)0.0041 (8)
F110.0790 (12)0.0259 (7)0.0368 (8)0.0158 (8)0.0171 (8)0.0021 (6)
F120.0731 (12)0.0410 (9)0.0379 (9)0.0106 (8)0.0139 (8)0.0198 (7)
N10.0151 (8)0.0139 (8)0.0184 (8)0.0009 (6)0.0038 (6)0.0008 (6)
N20.0164 (8)0.0109 (7)0.0145 (7)0.0004 (6)0.0023 (6)0.0011 (6)
N30.0156 (8)0.0130 (7)0.0163 (8)0.0007 (6)0.0029 (6)0.0014 (6)
N40.0150 (8)0.0138 (7)0.0171 (8)0.0006 (6)0.0018 (6)0.0023 (6)
N50.0138 (7)0.0137 (7)0.0173 (8)0.0007 (6)0.0018 (6)0.0004 (6)
N60.0381 (12)0.0396 (12)0.0292 (10)0.0040 (9)0.0036 (9)0.0002 (9)
N70.0382 (12)0.0375 (12)0.0302 (11)0.0005 (9)0.0093 (9)0.0011 (9)
C10.0190 (9)0.0149 (9)0.0229 (10)0.0025 (7)0.0061 (8)0.0014 (7)
C20.0159 (9)0.0194 (9)0.0242 (10)0.0038 (7)0.0046 (8)0.0049 (8)
C30.0162 (9)0.0222 (10)0.0196 (9)0.0007 (8)0.0007 (7)0.0048 (8)
C40.0202 (10)0.0178 (9)0.0175 (9)0.0004 (7)0.0040 (7)0.0002 (7)
C50.0174 (9)0.0142 (8)0.0177 (9)0.0016 (7)0.0057 (7)0.0018 (7)
C60.0144 (9)0.0155 (9)0.0165 (9)0.0005 (7)0.0030 (7)0.0000 (7)
C70.0158 (9)0.0170 (9)0.0162 (9)0.0009 (7)0.0022 (7)0.0031 (7)
C80.0173 (9)0.0144 (9)0.0158 (9)0.0008 (7)0.0052 (7)0.0001 (7)
C90.0156 (9)0.0136 (8)0.0166 (9)0.0009 (7)0.0031 (7)0.0009 (7)
C100.0143 (9)0.0133 (8)0.0164 (9)0.0009 (7)0.0036 (7)0.0008 (7)
C110.0166 (9)0.0124 (8)0.0164 (9)0.0010 (7)0.0046 (7)0.0007 (7)
C120.0186 (9)0.0148 (9)0.0183 (9)0.0007 (7)0.0035 (7)0.0006 (7)
C130.0179 (9)0.0210 (10)0.0183 (9)0.0021 (7)0.0011 (7)0.0019 (7)
C140.0222 (10)0.0225 (10)0.0161 (9)0.0021 (8)0.0010 (8)0.0037 (8)
C150.0225 (10)0.0151 (9)0.0189 (10)0.0001 (7)0.0040 (8)0.0034 (7)
C160.0155 (9)0.0159 (9)0.0187 (9)0.0012 (7)0.0053 (7)0.0034 (7)
C170.0161 (9)0.0225 (10)0.0215 (10)0.0023 (7)0.0023 (7)0.0041 (8)
C180.0192 (10)0.0284 (11)0.0242 (10)0.0015 (8)0.0052 (8)0.0106 (9)
C190.0217 (10)0.0186 (10)0.0333 (12)0.0026 (8)0.0123 (9)0.0088 (9)
C200.0237 (10)0.0158 (9)0.0283 (11)0.0023 (8)0.0079 (8)0.0006 (8)
C210.0191 (9)0.0173 (9)0.0213 (10)0.0008 (7)0.0036 (8)0.0011 (7)
C220.0348 (13)0.0238 (11)0.0428 (14)0.0023 (9)0.0153 (11)0.0150 (10)
C230.0206 (10)0.0194 (10)0.0220 (10)0.0008 (8)0.0066 (8)0.0026 (8)
C240.0228 (11)0.0279 (11)0.0243 (11)0.0020 (8)0.0092 (9)0.0072 (8)
C250.0273 (11)0.0206 (10)0.0272 (11)0.0067 (8)0.0067 (9)0.0071 (8)
C260.0263 (11)0.0148 (9)0.0240 (10)0.0021 (8)0.0040 (8)0.0005 (8)
C270.0150 (9)0.0163 (9)0.0157 (9)0.0002 (7)0.0002 (7)0.0013 (7)
C280.0169 (9)0.0138 (9)0.0173 (9)0.0015 (7)0.0012 (7)0.0011 (7)
C290.0263 (11)0.0159 (9)0.0247 (10)0.0019 (8)0.0056 (8)0.0003 (8)
C300.0282 (11)0.0234 (11)0.0288 (11)0.0056 (9)0.0094 (9)0.0046 (9)
C310.0260 (11)0.0280 (11)0.0259 (11)0.0007 (9)0.0129 (9)0.0021 (9)
C320.0206 (10)0.0188 (9)0.0231 (10)0.0033 (8)0.0070 (8)0.0009 (8)
C330.0351 (13)0.0256 (11)0.0252 (11)0.0014 (9)0.0105 (10)0.0023 (9)
C340.0298 (12)0.0401 (14)0.0288 (12)0.0019 (10)0.0077 (9)0.0057 (10)
C350.0252 (11)0.0393 (14)0.0210 (10)0.0006 (10)0.0048 (8)0.0008 (9)
C360.0407 (14)0.0346 (13)0.0313 (13)0.0011 (11)0.0114 (11)0.0025 (10)
Geometric parameters (Å, º) top
Ir1—N21.9629 (15)C11—C121.382 (3)
Ir1—N52.0354 (16)C12—C131.386 (3)
Ir1—N12.0512 (17)C12—H120.9300
Ir1—N32.0513 (16)C13—C141.381 (3)
Ir1—N42.0605 (16)C13—H130.9300
Ir1—Cl12.3343 (5)C14—C151.388 (3)
P1—F41.5947 (14)C14—H140.9300
P1—F51.5947 (14)C15—H150.9300
P1—F61.6001 (13)C16—C211.396 (3)
P1—F21.6052 (13)C16—C171.398 (3)
P1—F31.6071 (14)C17—C181.388 (3)
P1—F11.6137 (13)C17—H170.9300
P2—F71.5800 (17)C18—C191.391 (3)
P2—F121.5886 (15)C18—H180.9300
P2—F81.5889 (15)C19—C201.392 (3)
P2—F101.5946 (15)C19—C221.509 (3)
P2—F111.5996 (15)C20—C211.388 (3)
P2—F91.6106 (14)C20—H200.9300
N1—C11.339 (2)C21—H210.9300
N1—C51.377 (2)C22—H22A0.9600
N2—C61.345 (2)C22—H22B0.9600
N2—C101.348 (2)C22—H22C0.9600
N3—C151.341 (2)C23—C241.386 (3)
N3—C111.375 (2)C23—H230.9300
N4—C231.341 (2)C24—C251.376 (3)
N4—C271.361 (2)C24—H240.9300
N5—C321.345 (2)C25—C261.388 (3)
N5—C281.364 (2)C25—H250.9300
N6—C331.140 (3)C26—C271.386 (3)
N7—C351.143 (3)C26—H260.9300
N7—C323.362 (3)C27—C281.473 (3)
C1—C21.385 (3)C28—C291.384 (3)
C1—H10.9300C29—C301.388 (3)
C2—C31.382 (3)C29—H290.9300
C2—H20.9300C30—C311.384 (3)
C3—C41.394 (3)C30—H300.9300
C3—H30.9300C31—C321.382 (3)
C4—C51.383 (3)C31—H310.9300
C4—H40.9300C32—H320.9300
C5—C61.480 (3)C33—C341.450 (3)
C6—C71.381 (3)C34—H34A0.9600
C7—C81.404 (3)C34—H34B0.9600
C7—H70.9300C34—H34C0.9600
C8—C91.405 (3)C35—C361.457 (3)
C8—C161.481 (3)C36—H36A0.9600
C9—C101.385 (3)C36—H36B0.9600
C9—H90.9300C36—H36C0.9600
C10—C111.479 (3)
C32···N73.362 (3)C18···C13i3.149 (3)
C29···C353.489 (3)C21···C2ii3.251 (3)
C30···C353.551 (3)
N2—Ir1—N598.44 (7)N3—C11—C12120.99 (17)
N2—Ir1—N180.74 (6)N3—C11—C10115.50 (16)
N5—Ir1—N192.89 (6)C12—C11—C10123.42 (17)
N2—Ir1—N380.08 (6)C11—C12—C13119.55 (18)
N5—Ir1—N392.31 (6)C11—C12—H12120.2
N1—Ir1—N3160.66 (6)C13—C12—H12120.2
N2—Ir1—N4176.84 (6)C14—C13—C12119.10 (18)
N5—Ir1—N479.49 (7)C14—C13—H13120.4
N1—Ir1—N496.93 (6)C12—C13—H13120.4
N3—Ir1—N4102.33 (6)C13—C14—C15119.51 (18)
N2—Ir1—Cl186.69 (5)C13—C14—H14120.2
N5—Ir1—Cl1174.41 (5)C15—C14—H14120.2
N1—Ir1—Cl190.09 (5)N3—C15—C14121.72 (18)
N3—Ir1—Cl186.39 (5)N3—C15—H15119.1
N4—Ir1—Cl195.47 (5)C14—C15—H15119.1
F4—P1—F591.24 (7)C21—C16—C17118.25 (18)
F4—P1—F690.33 (8)C21—C16—C8121.02 (17)
F5—P1—F689.99 (7)C17—C16—C8120.65 (17)
F4—P1—F290.19 (7)C18—C17—C16120.69 (19)
F5—P1—F2178.57 (8)C18—C17—H17119.7
F6—P1—F290.09 (7)C16—C17—H17119.7
F4—P1—F389.90 (8)C17—C18—C19121.1 (2)
F5—P1—F390.30 (8)C17—C18—C13i93.56 (14)
F6—P1—F3179.62 (8)C19—C18—C13i88.79 (13)
F2—P1—F389.62 (8)C17—C18—H18119.4
F4—P1—F1178.98 (8)C19—C18—H18119.4
F5—P1—F189.64 (7)C13i—C18—H1887.6
F6—P1—F190.18 (7)C18—C19—C20118.12 (19)
F2—P1—F188.94 (7)C18—C19—C22121.2 (2)
F3—P1—F189.58 (7)C20—C19—C22120.7 (2)
F7—P2—F1290.32 (11)C21—C20—C19121.2 (2)
F7—P2—F890.77 (11)C21—C20—H20119.4
F12—P2—F890.19 (9)C19—C20—H20119.4
F7—P2—F10179.06 (11)C20—C21—C16120.59 (19)
F12—P2—F1090.01 (9)C20—C21—C2ii96.04 (13)
F8—P2—F1090.11 (10)C16—C21—C2ii100.90 (12)
F7—P2—F1190.22 (11)C20—C21—H21119.7
F12—P2—F1191.46 (9)C16—C21—H21119.7
F8—P2—F11178.08 (9)C2ii—C21—H2172.7
F10—P2—F1188.89 (9)C19—C22—H22A109.5
F7—P2—F990.16 (10)C19—C22—H22B109.5
F12—P2—F9179.37 (10)H22A—C22—H22B109.5
F8—P2—F990.22 (8)C19—C22—H22C109.5
F10—P2—F989.50 (9)H22A—C22—H22C109.5
F11—P2—F988.13 (8)H22B—C22—H22C109.5
C1—N1—C5118.81 (17)N4—C23—C24121.63 (19)
C1—N1—Ir1128.56 (14)N4—C23—H23119.2
C5—N1—Ir1112.57 (12)C24—C23—H23119.2
C6—N2—C10122.63 (16)C25—C24—C23119.6 (2)
C6—N2—Ir1117.95 (13)C25—C24—H24120.2
C10—N2—Ir1118.95 (12)C23—C24—H24120.2
C15—N3—C11119.11 (17)C24—C25—C26119.26 (19)
C15—N3—Ir1127.53 (13)C24—C25—H25120.4
C11—N3—Ir1113.05 (12)C26—C25—H25120.4
C23—N4—C27119.09 (17)C27—C26—C25118.88 (19)
C23—N4—Ir1125.62 (13)C27—C26—H26120.6
C27—N4—Ir1115.06 (13)C25—C26—H26120.6
C32—N5—C28119.34 (17)N4—C27—C26121.53 (19)
C32—N5—Ir1125.03 (13)N4—C27—C28114.57 (16)
C28—N5—Ir1115.59 (13)C26—C27—C28123.88 (18)
N1—C1—C2122.14 (19)N5—C28—C29120.95 (19)
N1—C1—H1118.9N5—C28—C27115.03 (16)
C2—C1—H1118.9C29—C28—C27124.01 (17)
C3—C2—C1119.40 (18)C28—C29—C30119.51 (19)
C3—C2—H2120.3C28—C29—H29120.2
C1—C2—H2120.3C30—C29—H29120.2
C2—C3—C4119.19 (18)C31—C30—C29119.01 (19)
C2—C3—H3120.4C31—C30—H30120.5
C4—C3—H3120.4C29—C30—H30120.5
C5—C4—C3119.08 (18)C32—C31—C30119.41 (19)
C5—C4—H4120.5C32—C31—H31120.3
C3—C4—H4120.5C30—C31—H31120.3
N1—C5—C4121.33 (17)N5—C32—C31121.76 (19)
N1—C5—C6115.32 (17)N5—C32—N778.85 (11)
C4—C5—C6123.32 (17)N5—C32—H32119.1
N2—C6—C7119.44 (17)C31—C32—H32119.1
N2—C6—C5113.29 (16)N6—C33—C34178.4 (3)
C7—C6—C5127.24 (17)C33—C34—H34A109.5
C6—C7—C8120.25 (17)C33—C34—H34B109.5
C6—C7—H7119.9H34A—C34—H34B109.5
C8—C7—H7119.9C33—C34—H34C109.5
C7—C8—C9118.15 (17)H34A—C34—H34C109.5
C7—C8—C16119.86 (17)H34B—C34—H34C109.5
C9—C8—C16121.91 (17)N7—C35—C36179.0 (3)
C10—C9—C8119.63 (17)C35—C36—H36A109.5
C10—C9—H9120.2C35—C36—H36B109.5
C8—C9—H9120.2H36A—C36—H36B109.5
N2—C10—C9119.79 (17)C35—C36—H36C109.5
N2—C10—C11112.36 (16)H36A—C36—H36C109.5
C9—C10—C11127.81 (17)H36B—C36—H36C109.5
C5—N1—C1—C21.6 (3)C7—C8—C16—C1724.1 (3)
N1—C1—C2—C30.3 (3)C9—C8—C16—C17159.12 (18)
C1—C2—C3—C41.4 (3)C21—C16—C17—C181.6 (3)
C2—C3—C4—C50.6 (3)C8—C16—C17—C18175.23 (18)
C1—N1—C5—C42.3 (3)C16—C17—C18—C190.4 (3)
C1—N1—C5—C6179.56 (16)C16—C17—C18—C13i91.10 (19)
C3—C4—C5—N11.2 (3)C17—C18—C19—C200.8 (3)
C3—C4—C5—C6179.19 (17)C13i—C18—C19—C2092.64 (18)
C10—N2—C6—C73.9 (3)C17—C18—C19—C22179.2 (2)
C10—N2—C6—C5174.24 (16)C13i—C18—C19—C2287.39 (19)
N1—C5—C6—N20.8 (2)C18—C19—C20—C210.7 (3)
C4—C5—C6—N2177.29 (18)C22—C19—C20—C21179.2 (2)
N1—C5—C6—C7178.71 (18)C19—C20—C21—C160.5 (3)
C4—C5—C6—C70.7 (3)C19—C20—C21—C2ii106.94 (19)
N2—C6—C7—C81.1 (3)C17—C16—C21—C201.6 (3)
C5—C6—C7—C8176.71 (18)C8—C16—C21—C20175.16 (18)
C6—C7—C8—C91.3 (3)C17—C16—C21—C2ii105.40 (17)
C6—C7—C8—C16178.13 (17)C8—C16—C21—C2ii71.38 (18)
C7—C8—C9—C101.0 (3)C27—N4—C23—C241.3 (3)
C16—C8—C9—C10177.86 (17)N4—C23—C24—C250.5 (3)
C6—N2—C10—C94.1 (3)C23—C24—C25—C261.7 (3)
C6—N2—C10—C11173.60 (16)C24—C25—C26—C271.1 (3)
C8—C9—C10—N21.5 (3)C23—N4—C27—C261.9 (3)
C8—C9—C10—C11175.78 (18)C23—N4—C27—C28179.84 (17)
C15—N3—C11—C120.7 (3)C25—C26—C27—N40.7 (3)
C15—N3—C11—C10176.10 (16)C25—C26—C27—C28178.79 (19)
N2—C10—C11—N30.4 (2)C32—N5—C28—C291.7 (3)
C9—C10—C11—N3177.86 (18)C32—N5—C28—C27178.91 (17)
N2—C10—C11—C12176.32 (17)N4—C27—C28—N55.7 (3)
C9—C10—C11—C121.2 (3)C26—C27—C28—N5172.49 (18)
N3—C11—C12—C131.2 (3)N4—C27—C28—C29173.67 (18)
C10—C11—C12—C13175.31 (18)C26—C27—C28—C298.1 (3)
C11—C12—C13—C141.2 (3)N5—C28—C29—C300.7 (3)
C12—C13—C14—C150.7 (3)C27—C28—C29—C30179.9 (2)
C11—N3—C15—C140.2 (3)C28—C29—C30—C310.6 (3)
C13—C14—C15—N30.2 (3)C29—C30—C31—C321.0 (3)
C7—C8—C16—C21152.58 (18)C28—N5—C32—C311.2 (3)
C9—C8—C16—C2124.2 (3)C30—C31—C32—N50.1 (3)
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y+1, z+1.
 

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