Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805003727/is6050sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805003727/is6050Isup2.hkl |
CCDC reference: 269796
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.012 Å
- R factor = 0.049
- wR factor = 0.138
- Data-to-parameter ratio = 22.6
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for N1 - N2 .. 16.15 su
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.21 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N2 - N3 .. 5.40 su PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.52 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C6 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C7 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C8 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C10
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 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: WinAFC Diffactometer Control Software (Rigaku, 1999); cell refinement: WinAFC Diffactometer Control Software; data reduction: CrystalStructure (Rigaku/MSC, 2000-2004); program(s) used to solve structure: DIRDIF99 (Beurskens et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
[Ir(C10H15)(N3)(C10H8N2)]PF6 | Z = 2 |
Mr = 670.60 | F(000) = 648 |
Triclinic, P1 | Dx = 1.917 Mg m−3 |
a = 8.1208 (17) Å | Mo Kα radiation, λ = 0.71069 Å |
b = 11.307 (4) Å | Cell parameters from 25 reflections |
c = 13.022 (3) Å | θ = 12.6–14.6° |
α = 83.58 (2)° | µ = 5.88 mm−1 |
β = 82.954 (19)° | T = 296 K |
γ = 79.53 (2)° | Prism, orange |
V = 1162.1 (5) Å3 | 0.20 × 0.20 × 0.14 mm |
Rigaku AFC-7R diffractometer | 5489 reflections with I > 2σ(I) |
Radiation source: rotating anode | Rint = 0.039 |
Graphite monochromator | θmax = 30.0°, θmin = 2.5° |
ω/2θ scans | h = −11→11 |
Absorption correction: integration (Coppens et al., 1965) | k = −15→15 |
Tmin = 0.321, Tmax = 0.473 | l = −6→18 |
7156 measured reflections | 3 standard reflections every 150 reflections |
6752 independent reflections | intensity decay: −18.3% |
Refinement on F2 | Primary atom site location: heavy-atom method |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.049 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.138 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.099P)2 + 0.8347P] where P = (Fo2 + 2Fc2)/3 |
6752 reflections | (Δ/σ)max = 0.001 |
299 parameters | Δρmax = 3.07 e Å−3 |
0 restraints | Δρmin = −4.13 e Å−3 |
Experimental. none |
Refinement. A linear decay correction was applied (Rigaku and Rigaku/MSC, 2000–2004) |
x | y | z | Uiso*/Ueq | ||
Ir1 | 0.07597 (3) | 0.323151 (18) | 0.219860 (16) | 0.04032 (9) | |
P1 | 0.6127 (3) | 0.1772 (3) | 0.64049 (17) | 0.0773 (7) | |
F1 | 0.4323 (9) | 0.2398 (9) | 0.6830 (6) | 0.128 (3) | |
F2 | 0.6093 (16) | 0.0817 (14) | 0.7310 (9) | 0.241 (9) | |
F3 | 0.5232 (15) | 0.1012 (13) | 0.5745 (12) | 0.178 (5) | |
F4 | 0.6982 (15) | 0.2375 (17) | 0.7078 (16) | 0.280 (11) | |
F5 | 0.6107 (15) | 0.2601 (11) | 0.5411 (9) | 0.178 (5) | |
F6 | 0.7882 (9) | 0.1062 (10) | 0.5977 (6) | 0.148 (4) | |
N1 | −0.1365 (7) | 0.3846 (5) | 0.1224 (5) | 0.0526 (13) | |
N2 | −0.1758 (11) | 0.3190 (10) | 0.0877 (7) | 0.089 (3) | |
N3 | −0.2366 (18) | 0.2487 (11) | 0.0374 (11) | 0.133 (5) | |
N4 | 0.1937 (7) | 0.2236 (6) | 0.0965 (4) | 0.0508 (12) | |
N5 | −0.0162 (6) | 0.1609 (4) | 0.2514 (4) | 0.0409 (9) | |
C1 | 0.2856 (9) | 0.3443 (7) | 0.2989 (6) | 0.0547 (15) | |
C2 | 0.2437 (9) | 0.4508 (7) | 0.2294 (6) | 0.0569 (15) | |
C3 | 0.0746 (10) | 0.5030 (6) | 0.2613 (6) | 0.0566 (15) | |
C4 | 0.0096 (10) | 0.4318 (6) | 0.3484 (6) | 0.0540 (15) | |
C5 | 0.1434 (10) | 0.3343 (6) | 0.3733 (5) | 0.0545 (14) | |
C6 | 0.4553 (11) | 0.2626 (9) | 0.2987 (9) | 0.079 (2) | |
C7 | 0.3651 (14) | 0.5033 (9) | 0.1499 (9) | 0.082 (3) | |
C8 | −0.0164 (13) | 0.6179 (8) | 0.2106 (9) | 0.084 (3) | |
C9 | −0.1614 (12) | 0.4625 (9) | 0.4085 (8) | 0.076 (2) | |
C10 | 0.1384 (14) | 0.2389 (9) | 0.4632 (6) | 0.076 (2) | |
C11 | 0.2926 (13) | 0.2681 (10) | 0.0173 (7) | 0.073 (2) | |
C12 | 0.3667 (12) | 0.1994 (11) | −0.0611 (6) | 0.078 (3) | |
C13 | 0.3432 (11) | 0.0845 (11) | −0.0601 (7) | 0.079 (3) | |
C14 | 0.2336 (10) | 0.0366 (9) | 0.0211 (6) | 0.064 (2) | |
C15 | 0.1611 (8) | 0.1100 (6) | 0.0981 (5) | 0.0485 (13) | |
C16 | 0.0409 (7) | 0.0739 (5) | 0.1852 (5) | 0.0439 (11) | |
C17 | −0.0157 (10) | −0.0353 (6) | 0.1992 (6) | 0.0574 (16) | |
C18 | −0.1339 (10) | −0.0564 (6) | 0.2802 (7) | 0.0618 (17) | |
C19 | −0.1898 (9) | 0.0287 (6) | 0.3458 (6) | 0.0524 (14) | |
C20 | −0.1313 (8) | 0.1395 (6) | 0.3313 (5) | 0.0476 (12) | |
H6A | 0.5294 | 0.2883 | 0.2406 | 0.095* | |
H6B | 0.4418 | 0.1810 | 0.2934 | 0.095* | |
H6C | 0.5025 | 0.2667 | 0.3620 | 0.095* | |
H7A | 0.4698 | 0.4480 | 0.1439 | 0.098* | |
H7B | 0.3839 | 0.5782 | 0.1705 | 0.098* | |
H7C | 0.3198 | 0.5175 | 0.0841 | 0.098* | |
H8A | −0.1282 | 0.6359 | 0.2453 | 0.100* | |
H8B | −0.0226 | 0.6086 | 0.1389 | 0.100* | |
H8C | 0.0432 | 0.6827 | 0.2153 | 0.100* | |
H9A | −0.1762 | 0.3999 | 0.4633 | 0.092* | |
H9B | −0.2473 | 0.4692 | 0.3626 | 0.092* | |
H9C | −0.1695 | 0.5379 | 0.4377 | 0.092* | |
H10A | 0.0292 | 0.2510 | 0.5020 | 0.091* | |
H10B | 0.2225 | 0.2443 | 0.5074 | 0.091* | |
H10C | 0.1602 | 0.1606 | 0.4376 | 0.091* | |
H11 | 0.3112 | 0.3471 | 0.0156 | 0.087* | |
H12 | 0.4341 | 0.2324 | −0.1157 | 0.094* | |
H13 | 0.3980 | 0.0369 | −0.1120 | 0.095* | |
H14 | 0.2115 | −0.0414 | 0.0222 | 0.076* | |
H17 | 0.0264 | −0.0942 | 0.1538 | 0.069* | |
H18 | −0.1749 | −0.1289 | 0.2895 | 0.074* | |
H19 | −0.2685 | 0.0142 | 0.4019 | 0.063* | |
H20 | −0.1724 | 0.1981 | 0.3770 | 0.057* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ir1 | 0.04031 (12) | 0.03977 (12) | 0.03956 (12) | −0.00657 (8) | −0.00170 (8) | −0.00114 (8) |
P1 | 0.0499 (10) | 0.129 (2) | 0.0477 (10) | −0.0136 (12) | 0.0090 (8) | −0.0035 (11) |
F1 | 0.078 (4) | 0.181 (8) | 0.100 (5) | 0.024 (4) | 0.014 (4) | −0.003 (5) |
F2 | 0.178 (10) | 0.315 (17) | 0.123 (8) | 0.108 (11) | 0.069 (7) | 0.102 (10) |
F3 | 0.118 (8) | 0.202 (12) | 0.234 (14) | −0.061 (8) | −0.008 (8) | −0.062 (10) |
F4 | 0.136 (9) | 0.331 (19) | 0.43 (2) | 0.015 (10) | −0.094 (12) | −0.293 (19) |
F5 | 0.160 (9) | 0.199 (11) | 0.135 (8) | −0.010 (8) | 0.031 (7) | 0.069 (8) |
F6 | 0.066 (4) | 0.268 (11) | 0.103 (5) | 0.002 (5) | 0.018 (4) | −0.060 (6) |
N1 | 0.050 (3) | 0.044 (3) | 0.067 (4) | −0.009 (2) | −0.018 (3) | −0.003 (2) |
N2 | 0.067 (5) | 0.111 (7) | 0.072 (5) | 0.011 (5) | −0.008 (4) | 0.028 (5) |
N3 | 0.157 (11) | 0.103 (8) | 0.152 (11) | −0.007 (7) | −0.097 (9) | −0.012 (7) |
N4 | 0.048 (3) | 0.061 (3) | 0.042 (2) | −0.009 (2) | 0.006 (2) | −0.007 (2) |
N5 | 0.038 (2) | 0.041 (2) | 0.044 (2) | −0.0066 (17) | 0.0008 (19) | −0.0079 (18) |
C1 | 0.048 (3) | 0.059 (4) | 0.062 (4) | −0.012 (3) | −0.016 (3) | −0.007 (3) |
C2 | 0.055 (4) | 0.055 (4) | 0.064 (4) | −0.021 (3) | −0.004 (3) | −0.001 (3) |
C3 | 0.062 (4) | 0.042 (3) | 0.067 (4) | −0.011 (3) | −0.005 (3) | −0.009 (3) |
C4 | 0.063 (4) | 0.051 (3) | 0.051 (3) | −0.015 (3) | 0.000 (3) | −0.015 (3) |
C5 | 0.069 (4) | 0.051 (3) | 0.047 (3) | −0.016 (3) | −0.011 (3) | −0.004 (3) |
C6 | 0.059 (5) | 0.085 (6) | 0.092 (6) | −0.005 (4) | −0.024 (4) | −0.003 (5) |
C7 | 0.080 (6) | 0.071 (5) | 0.093 (7) | −0.036 (5) | 0.013 (5) | 0.012 (5) |
C8 | 0.082 (6) | 0.048 (4) | 0.113 (8) | 0.001 (4) | −0.007 (5) | 0.000 (4) |
C9 | 0.077 (5) | 0.076 (5) | 0.075 (5) | −0.012 (4) | 0.016 (4) | −0.030 (5) |
C10 | 0.101 (7) | 0.079 (5) | 0.053 (4) | −0.028 (5) | −0.024 (4) | 0.006 (4) |
C11 | 0.075 (5) | 0.086 (6) | 0.057 (4) | −0.029 (5) | 0.011 (4) | −0.007 (4) |
C12 | 0.065 (5) | 0.120 (8) | 0.045 (4) | −0.017 (5) | 0.014 (3) | −0.004 (4) |
C13 | 0.058 (4) | 0.120 (8) | 0.057 (4) | 0.003 (5) | −0.001 (3) | −0.034 (5) |
C14 | 0.055 (4) | 0.079 (5) | 0.055 (4) | 0.005 (3) | −0.001 (3) | −0.030 (4) |
C15 | 0.042 (3) | 0.054 (3) | 0.046 (3) | 0.006 (2) | −0.005 (2) | −0.010 (2) |
C16 | 0.041 (3) | 0.046 (3) | 0.045 (3) | −0.003 (2) | −0.005 (2) | −0.009 (2) |
C17 | 0.067 (4) | 0.042 (3) | 0.063 (4) | −0.005 (3) | −0.011 (3) | −0.010 (3) |
C18 | 0.063 (4) | 0.046 (3) | 0.078 (5) | −0.017 (3) | −0.009 (4) | 0.004 (3) |
C19 | 0.050 (3) | 0.050 (3) | 0.058 (4) | −0.018 (3) | 0.002 (3) | 0.000 (3) |
C20 | 0.050 (3) | 0.044 (3) | 0.048 (3) | −0.010 (2) | 0.005 (2) | −0.004 (2) |
Ir1—N1 | 2.230 (6) | C12—C13 | 1.346 (15) |
Ir1—N4 | 2.097 (5) | C13—C14 | 1.421 (14) |
Ir1—N5 | 2.086 (5) | C14—C15 | 1.381 (9) |
Ir1—C1 | 2.156 (6) | C15—C16 | 1.475 (9) |
Ir1—C2 | 2.179 (7) | C16—C17 | 1.379 (9) |
Ir1—C3 | 2.159 (7) | C17—C18 | 1.367 (11) |
Ir1—C4 | 2.145 (7) | C18—C19 | 1.339 (11) |
Ir1—C5 | 2.158 (7) | C19—C20 | 1.404 (9) |
P1—F1 | 1.570 (7) | C6—H6A | 0.9600 |
P1—F2 | 1.509 (10) | C6—H6B | 0.9600 |
P1—F3 | 1.597 (12) | C6—H6C | 0.9600 |
P1—F4 | 1.472 (10) | C7—H7A | 0.9600 |
P1—F5 | 1.510 (10) | C7—H7B | 0.9600 |
P1—F6 | 1.574 (7) | C7—H7C | 0.9600 |
N1—N2 | 1.025 (12) | C8—H8A | 0.9600 |
N2—N3 | 1.282 (15) | C8—H8B | 0.9600 |
N4—C11 | 1.338 (10) | C8—H8C | 0.9600 |
N4—C15 | 1.356 (9) | C9—H9A | 0.9600 |
N5—C16 | 1.361 (7) | C9—H9B | 0.9600 |
N5—C20 | 1.342 (8) | C9—H9C | 0.9600 |
C1—C2 | 1.437 (11) | C10—H10A | 0.9600 |
C1—C5 | 1.426 (11) | C10—H10B | 0.9600 |
C1—C6 | 1.513 (11) | C10—H10C | 0.9600 |
C2—C3 | 1.424 (11) | C11—H11 | 0.9300 |
C2—C7 | 1.491 (11) | C12—H12 | 0.9300 |
C3—C4 | 1.421 (10) | C13—H13 | 0.9300 |
C3—C8 | 1.499 (11) | C14—H14 | 0.9300 |
C4—C5 | 1.440 (10) | C17—H17 | 0.9300 |
C4—C9 | 1.510 (11) | C18—H18 | 0.9300 |
C5—C10 | 1.503 (10) | C19—H19 | 0.9300 |
C11—C12 | 1.365 (14) | C20—H20 | 0.9300 |
N1—Ir1—N4 | 86.2 (2) | C5—C4—C9 | 127.6 (7) |
N1—Ir1—N5 | 86.3 (2) | Ir1—C4—C3 | 71.3 (4) |
N4—Ir1—N5 | 76.8 (2) | Ir1—C4—C5 | 70.9 (4) |
N1—Ir1—C1 | 155.5 (3) | Ir1—C4—C9 | 127.6 (6) |
N1—Ir1—C2 | 117.2 (3) | C1—C5—C4 | 108.4 (6) |
N1—Ir1—C3 | 93.0 (3) | C1—C5—C10 | 125.0 (8) |
N1—Ir1—C4 | 103.4 (3) | C4—C5—C10 | 126.6 (7) |
N1—Ir1—C5 | 140.9 (3) | Ir1—C5—C1 | 70.6 (4) |
N4—Ir1—C1 | 102.6 (3) | Ir1—C5—C4 | 70.0 (4) |
N4—Ir1—C2 | 103.7 (3) | Ir1—C5—C10 | 126.3 (5) |
N4—Ir1—C3 | 134.6 (3) | N4—C11—C12 | 121.1 (10) |
N4—Ir1—C4 | 167.6 (3) | C11—C12—C13 | 120.7 (9) |
N4—Ir1—C5 | 132.6 (3) | C12—C13—C14 | 119.3 (8) |
N5—Ir1—C1 | 117.8 (3) | C13—C14—C15 | 117.7 (8) |
N5—Ir1—C2 | 156.5 (3) | N4—C15—C14 | 121.2 (7) |
N5—Ir1—C3 | 148.5 (3) | N4—C15—C16 | 115.2 (5) |
N5—Ir1—C4 | 111.2 (2) | C14—C15—C16 | 123.6 (7) |
N5—Ir1—C5 | 97.4 (2) | N5—C16—C15 | 113.7 (5) |
C1—Ir1—C2 | 38.7 (3) | N5—C16—C17 | 121.5 (6) |
C1—Ir1—C3 | 64.4 (3) | C15—C16—C17 | 124.8 (6) |
C1—Ir1—C4 | 65.4 (3) | C16—C17—C18 | 119.6 (6) |
C1—Ir1—C5 | 38.6 (3) | C17—C18—C19 | 119.2 (6) |
C2—Ir1—C3 | 38.3 (3) | C18—C19—C20 | 120.9 (6) |
C2—Ir1—C4 | 65.1 (3) | N5—C20—C19 | 120.1 (6) |
C2—Ir1—C5 | 64.6 (3) | C1—C6—H6A | 109.5 |
C3—Ir1—C4 | 38.5 (3) | C1—C6—H6B | 109.5 |
C3—Ir1—C5 | 64.2 (3) | C1—C6—H6C | 109.5 |
C4—Ir1—C5 | 39.1 (3) | H6A—C6—H6B | 109.5 |
F1—P1—F2 | 89.4 (5) | H6A—C6—H6C | 109.5 |
F1—P1—F3 | 87.7 (6) | H6B—C6—H6C | 109.5 |
F1—P1—F4 | 93.5 (6) | C2—C7—H7A | 109.5 |
F1—P1—F5 | 92.3 (6) | C2—C7—H7B | 109.5 |
F1—P1—F6 | 176.0 (6) | C2—C7—H7C | 109.5 |
F2—P1—F3 | 90.7 (10) | H7A—C7—H7B | 109.5 |
F2—P1—F4 | 84.3 (11) | H7A—C7—H7C | 109.5 |
F2—P1—F5 | 172.1 (10) | H7B—C7—H7C | 109.5 |
F2—P1—F6 | 88.4 (6) | C3—C8—H8A | 109.5 |
F3—P1—F4 | 174.9 (11) | C3—C8—H8B | 109.5 |
F3—P1—F5 | 81.7 (8) | C3—C8—H8C | 109.5 |
F3—P1—F6 | 88.9 (6) | H8A—C8—H8B | 109.5 |
F4—P1—F5 | 103.3 (11) | H8A—C8—H8C | 109.5 |
F4—P1—F6 | 89.7 (6) | H8B—C8—H8C | 109.5 |
F5—P1—F6 | 89.5 (6) | C4—C9—H9A | 109.5 |
Ir1—N1—N2 | 116.4 (6) | C4—C9—H9B | 109.5 |
N1—N2—N3 | 172.3 (10) | C4—C9—H9C | 109.5 |
Ir1—N4—C11 | 123.4 (6) | H9A—C9—H9B | 109.5 |
Ir1—N4—C15 | 116.6 (4) | H9A—C9—H9C | 109.5 |
C11—N4—C15 | 120.0 (7) | H9B—C9—H9C | 109.5 |
Ir1—N5—C16 | 117.7 (4) | C5—C10—H10A | 109.5 |
Ir1—N5—C20 | 123.6 (4) | C5—C10—H10B | 109.5 |
C16—N5—C20 | 118.8 (5) | C5—C10—H10C | 109.5 |
C2—C1—C5 | 108.1 (6) | H10A—C10—H10B | 109.5 |
C2—C1—C6 | 126.0 (8) | H10A—C10—H10C | 109.5 |
C5—C1—C6 | 125.7 (8) | H10B—C10—H10C | 109.5 |
Ir1—C1—C2 | 71.5 (4) | N4—C11—H11 | 119.4 |
Ir1—C1—C5 | 70.8 (4) | C12—C11—H11 | 119.4 |
Ir1—C1—C6 | 127.0 (6) | C11—C12—H12 | 119.6 |
C1—C2—C3 | 107.0 (6) | C13—C12—H12 | 119.6 |
C1—C2—C7 | 125.0 (8) | C12—C13—H13 | 120.4 |
C3—C2—C7 | 127.5 (8) | C14—C13—H13 | 120.4 |
Ir1—C2—C1 | 69.8 (4) | C13—C14—H14 | 121.2 |
Ir1—C2—C3 | 70.1 (4) | C15—C14—H14 | 121.2 |
Ir1—C2—C7 | 131.7 (7) | C16—C17—H17 | 120.2 |
C2—C3—C4 | 109.8 (7) | C18—C17—H17 | 120.2 |
C2—C3—C8 | 124.1 (8) | C17—C18—H18 | 120.4 |
C4—C3—C8 | 126.1 (8) | C19—C18—H18 | 120.4 |
Ir1—C3—C2 | 71.6 (4) | C18—C19—H19 | 119.5 |
Ir1—C3—C4 | 70.2 (4) | C20—C19—H19 | 119.5 |
Ir1—C3—C8 | 125.9 (6) | N5—C20—H20 | 120.0 |
C3—C4—C5 | 106.7 (6) | C19—C20—H20 | 120.0 |
C3—C4—C9 | 125.3 (8) | ||
N4—Ir1—N1—N2 | 46.3 (8) | C1—Ir1—C3—C4 | −82.0 (5) |
N5—Ir1—N1—N2 | −30.7 (8) | C2—Ir1—C3—C4 | −119.9 (7) |
C1—Ir1—N1—N2 | 158.9 (7) | C5—Ir1—C3—C4 | −39.0 (4) |
C2—Ir1—N1—N2 | 149.7 (8) | N1—Ir1—C3—C8 | −13.0 (8) |
C3—Ir1—N1—N2 | −179.2 (8) | N4—Ir1—C3—C8 | 74.7 (8) |
C4—Ir1—N1—N2 | −141.6 (8) | N5—Ir1—C3—C8 | −100.8 (8) |
C5—Ir1—N1—N2 | −127.9 (8) | C1—Ir1—C3—C8 | 157.1 (9) |
N1—Ir1—N4—C11 | 88.8 (7) | C2—Ir1—C3—C8 | 119.2 (9) |
N5—Ir1—N4—C11 | 175.9 (8) | C4—Ir1—C3—C8 | −120.9 (9) |
C1—Ir1—N4—C11 | −68.0 (8) | C5—Ir1—C3—C8 | −159.9 (8) |
C2—Ir1—N4—C11 | −28.2 (8) | Ir1—C3—C4—C5 | 62.5 (5) |
C3—Ir1—N4—C11 | −1.7 (9) | C2—C3—C4—C5 | 1.6 (8) |
C4—Ir1—N4—C11 | −52.5 (14) | C8—C3—C4—C5 | −177.0 (8) |
C5—Ir1—N4—C11 | −96.1 (8) | Ir1—C3—C4—C9 | −123.3 (8) |
N1—Ir1—N4—C15 | −89.2 (5) | C2—C3—C4—C9 | 175.8 (7) |
N5—Ir1—N4—C15 | −2.1 (5) | C8—C3—C4—C9 | −2.8 (13) |
C1—Ir1—N4—C15 | 113.9 (5) | C2—C3—C4—Ir1 | −60.9 (5) |
C2—Ir1—N4—C15 | 153.7 (5) | C8—C3—C4—Ir1 | 120.6 (9) |
C3—Ir1—N4—C15 | −179.7 (5) | N1—Ir1—C4—C3 | −77.7 (5) |
C4—Ir1—N4—C15 | 129.5 (11) | N4—Ir1—C4—C3 | 62.4 (13) |
C5—Ir1—N4—C15 | 85.9 (6) | N5—Ir1—C4—C3 | −168.9 (4) |
N1—Ir1—N5—C16 | 88.5 (5) | C1—Ir1—C4—C3 | 79.1 (5) |
N4—Ir1—N5—C16 | 1.5 (4) | C2—Ir1—C4—C3 | 36.3 (4) |
C1—Ir1—N5—C16 | −96.0 (5) | C5—Ir1—C4—C3 | 116.0 (6) |
C2—Ir1—N5—C16 | −92.5 (7) | N1—Ir1—C4—C5 | 166.3 (4) |
C3—Ir1—N5—C16 | 178.2 (5) | N4—Ir1—C4—C5 | −53.6 (13) |
C4—Ir1—N5—C16 | −168.5 (4) | N5—Ir1—C4—C5 | 75.0 (4) |
C5—Ir1—N5—C16 | −130.6 (5) | C1—Ir1—C4—C5 | −36.9 (4) |
N1—Ir1—N5—C20 | −89.6 (5) | C2—Ir1—C4—C5 | −79.7 (4) |
N4—Ir1—N5—C20 | −176.6 (6) | C3—Ir1—C4—C5 | −116.0 (6) |
C1—Ir1—N5—C20 | 85.9 (6) | N1—Ir1—C4—C9 | 43.0 (8) |
C2—Ir1—N5—C20 | 89.4 (8) | N4—Ir1—C4—C9 | −176.9 (10) |
C3—Ir1—N5—C20 | 0.1 (8) | N5—Ir1—C4—C9 | −48.3 (8) |
C4—Ir1—N5—C20 | 13.3 (6) | C1—Ir1—C4—C9 | −160.2 (8) |
C5—Ir1—N5—C20 | 51.2 (6) | C2—Ir1—C4—C9 | 157.0 (9) |
N1—Ir1—C1—C2 | −13.1 (9) | C3—Ir1—C4—C9 | 120.7 (10) |
N4—Ir1—C1—C2 | 96.1 (5) | C5—Ir1—C4—C9 | −123.3 (9) |
N5—Ir1—C1—C2 | 177.8 (4) | Ir1—C1—C5—C4 | −60.0 (5) |
C3—Ir1—C1—C2 | −37.5 (5) | C2—C1—C5—C4 | 2.1 (8) |
C4—Ir1—C1—C2 | −80.2 (5) | C6—C1—C5—C4 | 177.7 (7) |
C5—Ir1—C1—C2 | −117.6 (6) | Ir1—C1—C5—C10 | 121.3 (7) |
N1—Ir1—C1—C5 | 104.5 (7) | C2—C1—C5—C10 | −176.5 (7) |
N4—Ir1—C1—C5 | −146.3 (4) | C6—C1—C5—C10 | −1.0 (12) |
N5—Ir1—C1—C5 | −64.7 (5) | C2—C1—C5—Ir1 | 62.2 (5) |
C2—Ir1—C1—C5 | 117.6 (6) | C6—C1—C5—Ir1 | −122.3 (8) |
C3—Ir1—C1—C5 | 80.1 (5) | Ir1—C4—C5—C1 | 60.4 (5) |
C4—Ir1—C1—C5 | 37.4 (4) | C3—C4—C5—C1 | −2.3 (8) |
N1—Ir1—C1—C6 | −134.7 (8) | C9—C4—C5—C1 | −176.3 (7) |
N4—Ir1—C1—C6 | −25.5 (8) | Ir1—C4—C5—C10 | −120.9 (7) |
N5—Ir1—C1—C6 | 56.1 (8) | C3—C4—C5—C10 | 176.4 (7) |
C2—Ir1—C1—C6 | −121.6 (10) | C9—C4—C5—C10 | 2.4 (12) |
C3—Ir1—C1—C6 | −159.1 (9) | C3—C4—C5—Ir1 | −62.7 (5) |
C4—Ir1—C1—C6 | 158.1 (8) | C9—C4—C5—Ir1 | 123.3 (8) |
C5—Ir1—C1—C6 | 120.8 (9) | N1—Ir1—C5—C1 | −140.4 (5) |
Ir1—C1—C2—C3 | 60.5 (5) | N4—Ir1—C5—C1 | 47.4 (5) |
C5—C1—C2—C3 | −1.1 (8) | N5—Ir1—C5—C1 | 126.3 (4) |
C6—C1—C2—C3 | −176.7 (7) | C2—Ir1—C5—C1 | −37.9 (4) |
Ir1—C1—C2—C7 | −127.4 (9) | C3—Ir1—C5—C1 | −80.5 (5) |
C5—C1—C2—C7 | 171.0 (8) | C4—Ir1—C5—C1 | −119.0 (6) |
C6—C1—C2—C7 | −4.6 (13) | N1—Ir1—C5—C4 | −21.5 (6) |
C5—C1—C2—Ir1 | −61.7 (5) | N4—Ir1—C5—C4 | 166.4 (4) |
C6—C1—C2—Ir1 | 122.8 (8) | N5—Ir1—C5—C4 | −114.7 (4) |
N1—Ir1—C2—C1 | 173.9 (4) | C1—Ir1—C5—C4 | 119.0 (6) |
N4—Ir1—C2—C1 | −93.3 (5) | C2—Ir1—C5—C4 | 81.1 (4) |
N5—Ir1—C2—C1 | −5.0 (9) | C3—Ir1—C5—C4 | 38.4 (4) |
C3—Ir1—C2—C1 | 117.7 (7) | N1—Ir1—C5—C10 | 99.8 (8) |
C4—Ir1—C2—C1 | 81.1 (5) | N4—Ir1—C5—C10 | −72.3 (8) |
C5—Ir1—C2—C1 | 37.7 (4) | N5—Ir1—C5—C10 | 6.6 (8) |
N1—Ir1—C2—C3 | 56.3 (5) | C1—Ir1—C5—C10 | −119.7 (9) |
N4—Ir1—C2—C3 | 149.0 (5) | C2—Ir1—C5—C10 | −157.6 (9) |
N5—Ir1—C2—C3 | −122.6 (6) | C3—Ir1—C5—C10 | 159.7 (9) |
C1—Ir1—C2—C3 | −117.7 (7) | C4—Ir1—C5—C10 | 121.3 (9) |
C4—Ir1—C2—C3 | −36.5 (5) | Ir1—N4—C11—C12 | 179.9 (8) |
C5—Ir1—C2—C3 | −79.9 (5) | C15—N4—C11—C12 | −2.2 (14) |
N1—Ir1—C2—C7 | −66.7 (9) | N4—C11—C12—C13 | −0.6 (16) |
N4—Ir1—C2—C7 | 26.1 (9) | C11—C12—C13—C14 | 3.0 (15) |
N5—Ir1—C2—C7 | 114.4 (9) | C12—C13—C14—C15 | −2.6 (13) |
C1—Ir1—C2—C7 | 119.4 (10) | Ir1—N4—C15—C14 | −179.4 (5) |
C3—Ir1—C2—C7 | −122.9 (11) | C11—N4—C15—C14 | 2.5 (11) |
C4—Ir1—C2—C7 | −159.5 (10) | Ir1—N4—C15—C16 | 2.3 (7) |
C5—Ir1—C2—C7 | 157.1 (10) | C11—N4—C15—C16 | −175.7 (7) |
Ir1—C2—C3—C4 | 60.0 (5) | C13—C14—C15—N4 | −0.2 (11) |
C1—C2—C3—C4 | −0.3 (8) | C13—C14—C15—C16 | 178.0 (7) |
C7—C2—C3—C4 | −172.1 (9) | Ir1—N5—C16—C17 | −178.8 (5) |
Ir1—C2—C3—C8 | −121.4 (8) | C20—N5—C16—C17 | −0.6 (9) |
C1—C2—C3—C8 | 178.3 (8) | Ir1—N5—C16—C15 | −0.8 (7) |
C7—C2—C3—C8 | 6.4 (14) | C20—N5—C16—C15 | 177.4 (6) |
C1—C2—C3—Ir1 | −60.3 (5) | N4—C15—C16—N5 | −1.0 (8) |
C7—C2—C3—Ir1 | 127.8 (9) | C14—C15—C16—N5 | −179.3 (6) |
N1—Ir1—C3—C2 | −132.2 (5) | N4—C15—C16—C17 | 177.0 (6) |
N4—Ir1—C3—C2 | −44.6 (6) | C14—C15—C16—C17 | −1.3 (10) |
N5—Ir1—C3—C2 | 140.0 (5) | N5—C16—C17—C18 | 1.1 (10) |
C1—Ir1—C3—C2 | 37.9 (5) | C15—C16—C17—C18 | −176.7 (7) |
C4—Ir1—C3—C2 | 119.9 (7) | C16—C17—C18—C19 | −1.5 (12) |
C5—Ir1—C3—C2 | 80.9 (5) | C17—C18—C19—C20 | 1.3 (12) |
N1—Ir1—C3—C4 | 107.9 (5) | Ir1—N5—C20—C19 | 178.5 (5) |
N4—Ir1—C3—C4 | −164.5 (4) | C16—N5—C20—C19 | 0.4 (10) |
N5—Ir1—C3—C4 | 20.0 (7) | C18—C19—C20—N5 | −0.8 (11) |
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