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metal-organic compounds
The title compound, [Ir(C11H8N)2(C6H9O2)], is a neutral mononuclear IrIII complex, with the metal centre coordinated by two N atoms and two C atoms from two 2-phenylpyridine ligands [mean Ir—N and Ir—C bond lengths 2.044 (5) and 2.001 (6) Å, respectively], and two O atoms from the β-diketonate ligand [mean Ir—O bond length 2.134 (4) Å], forming a distorted octahedral environment.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680603234X/bh2036sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680603234X/bh2036Isup2.hkl |
CCDC reference: 620646
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.010 Å
- R factor = 0.036
- wR factor = 0.080
- Data-to-parameter ratio = 17.7
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT030_ALERT_1_C _diffrn_reflns_number .LE. _reflns_number_total ?
Author Response: Omitted 2 reflections because of OFF Center. |
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.58 Ratio
Author Response: I think no problem. |
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10
Author Response: I think no problem. |
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 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: STADI4 (Stoe & Cie, 1996); cell refinement: STADI4; data reduction: X-RED (Stoe & Cie, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
Crystal data top
[Ir(C11H8N)2(C6H9O2)] | F(000) = 1200 |
Mr = 613.70 | Dx = 1.748 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2yn | Cell parameters from 30 reflections |
a = 11.589 (2) Å | θ = 9.6–10.4° |
b = 9.589 (2) Å | µ = 5.75 mm−1 |
c = 20.993 (2) Å | T = 298 K |
β = 91.678 (9)° | Tetragonal prism, yellow |
V = 2331.9 (7) Å3 | 0.50 × 0.20 × 0.13 mm |
Z = 4 |
Data collection top
Stoe STADI-4 four-circle diffractometer | 4152 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 27.5°, θmin = 1.9° |
ω/2θ scans | h = −15→15 |
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1996) | k = 0→12 |
Tmin = 0.346, Tmax = 0.581 | l = 0→27 |
5327 measured reflections | 3 standard reflections every 60 min |
5327 independent reflections | intensity decay: 3.5% |
Refinement top
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)] = 0.036 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.080 | H-atom parameters constrained |
S = 1.13 | w = 1/[σ2(Fo2) + (0.0265P)2 + 4.2427P] where P = (Fo2 + 2Fc2)/3 |
5327 reflections | (Δ/σ)max < 0.001 |
301 parameters | Δρmax = 1.37 e Å−3 |
0 restraints | Δρmin = −0.71 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Ir | 0.746468 (19) | 0.27995 (2) | 0.069284 (10) | 0.03230 (7) | |
O1 | 0.6006 (3) | 0.2090 (4) | 0.01494 (18) | 0.0388 (9) | |
O2 | 0.8469 (3) | 0.1748 (5) | −0.00019 (19) | 0.0417 (10) | |
N1 | 0.7580 (4) | 0.4636 (5) | 0.0209 (2) | 0.0405 (12) | |
N2 | 0.7326 (4) | 0.1074 (5) | 0.1260 (2) | 0.0357 (11) | |
C1 | 0.6769 (6) | 0.5098 (7) | −0.0213 (3) | 0.0489 (16) | |
H1 | 0.6141 | 0.4526 | −0.0313 | 0.059* | |
C2 | 0.6834 (7) | 0.6376 (7) | −0.0501 (3) | 0.0571 (19) | |
H2 | 0.6254 | 0.6672 | −0.0785 | 0.069* | |
C3 | 0.7773 (8) | 0.7216 (8) | −0.0362 (4) | 0.070 (2) | |
H3 | 0.7841 | 0.8084 | −0.0555 | 0.083* | |
C4 | 0.8615 (7) | 0.6750 (8) | 0.0069 (4) | 0.060 (2) | |
H4 | 0.9257 | 0.7303 | 0.0162 | 0.072* | |
C5 | 0.8505 (6) | 0.5450 (7) | 0.0365 (3) | 0.0446 (16) | |
C6 | 0.9263 (6) | 0.4842 (7) | 0.0861 (3) | 0.0450 (16) | |
C7 | 1.0297 (6) | 0.5465 (8) | 0.1072 (4) | 0.061 (2) | |
H7 | 1.0517 | 0.6316 | 0.0902 | 0.073* | |
C8 | 1.0991 (6) | 0.4827 (10) | 0.1530 (4) | 0.067 (2) | |
H8 | 1.1675 | 0.5248 | 0.1670 | 0.081* | |
C9 | 1.0664 (6) | 0.3556 (10) | 0.1780 (3) | 0.059 (2) | |
H9 | 1.1130 | 0.3121 | 0.2089 | 0.071* | |
C10 | 0.9643 (5) | 0.2930 (8) | 0.1571 (3) | 0.0479 (16) | |
H10 | 0.9437 | 0.2073 | 0.1741 | 0.058* | |
C11 | 0.8914 (5) | 0.3556 (7) | 0.1109 (3) | 0.0382 (14) | |
C12 | 0.6427 (5) | 0.3589 (7) | 0.1345 (3) | 0.0383 (14) | |
C13 | 0.5984 (6) | 0.4924 (7) | 0.1394 (3) | 0.0508 (17) | |
H13 | 0.6244 | 0.5616 | 0.1123 | 0.061* | |
C14 | 0.5160 (7) | 0.5253 (9) | 0.1838 (3) | 0.063 (2) | |
H14 | 0.4882 | 0.6161 | 0.1863 | 0.076* | |
C15 | 0.4748 (7) | 0.4236 (10) | 0.2244 (3) | 0.069 (2) | |
H15 | 0.4173 | 0.4452 | 0.2528 | 0.082* | |
C16 | 0.5195 (6) | 0.2915 (9) | 0.2226 (3) | 0.0557 (18) | |
H16 | 0.4932 | 0.2234 | 0.2502 | 0.067* | |
C17 | 0.6046 (5) | 0.2593 (7) | 0.1792 (3) | 0.0414 (15) | |
C18 | 0.6584 (5) | 0.1209 (7) | 0.1761 (3) | 0.0359 (13) | |
C19 | 0.6465 (6) | 0.0110 (8) | 0.2180 (3) | 0.0496 (17) | |
H19 | 0.5987 | 0.0206 | 0.2525 | 0.059* | |
C20 | 0.7037 (6) | −0.1109 (8) | 0.2094 (3) | 0.0549 (19) | |
H20 | 0.6951 | −0.1841 | 0.2379 | 0.066* | |
C21 | 0.7756 (6) | −0.1262 (7) | 0.1574 (3) | 0.0521 (17) | |
H21 | 0.8142 | −0.2094 | 0.1501 | 0.063* | |
C22 | 0.7871 (5) | −0.0128 (7) | 0.1174 (3) | 0.0425 (15) | |
H22 | 0.8351 | −0.0211 | 0.0829 | 0.051* | |
C23 | 0.5994 (5) | 0.1508 (7) | −0.0392 (3) | 0.0387 (13) | |
C24 | 0.4787 (6) | 0.1243 (8) | −0.0660 (3) | 0.0583 (19) | |
H24A | 0.4707 | 0.0275 | −0.0769 | 0.087* | |
H24B | 0.4657 | 0.1801 | −0.1035 | 0.087* | |
H24C | 0.4234 | 0.1485 | −0.0348 | 0.087* | |
C25 | 0.6952 (6) | 0.1102 (7) | −0.0749 (3) | 0.0443 (15) | |
C26 | 0.6706 (8) | 0.0485 (12) | −0.1411 (4) | 0.092 (3) | |
H26A | 0.7389 | 0.0540 | −0.1657 | 0.138* | |
H26B | 0.6095 | 0.1001 | −0.1621 | 0.138* | |
H26C | 0.6478 | −0.0473 | −0.1370 | 0.138* | |
C27 | 0.8091 (6) | 0.1208 (6) | −0.0522 (3) | 0.0391 (14) | |
C28 | 0.9069 (6) | 0.0589 (8) | −0.0911 (3) | 0.061 (2) | |
H28A | 0.9352 | 0.1285 | −0.1196 | 0.091* | |
H28B | 0.8781 | −0.0193 | −0.1154 | 0.091* | |
H28C | 0.9684 | 0.0287 | −0.0628 | 0.091* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Ir | 0.03008 (11) | 0.03528 (12) | 0.03178 (11) | −0.00597 (11) | 0.00481 (7) | −0.00259 (11) |
O1 | 0.034 (2) | 0.040 (2) | 0.042 (2) | −0.007 (2) | 0.0015 (17) | −0.0055 (19) |
O2 | 0.034 (2) | 0.047 (3) | 0.045 (2) | −0.0066 (19) | 0.0087 (18) | −0.008 (2) |
N1 | 0.044 (3) | 0.041 (3) | 0.037 (3) | −0.007 (2) | 0.012 (2) | −0.001 (2) |
N2 | 0.028 (2) | 0.041 (3) | 0.038 (3) | −0.002 (2) | 0.0005 (19) | 0.002 (2) |
C1 | 0.053 (4) | 0.046 (4) | 0.048 (4) | 0.001 (3) | 0.005 (3) | 0.007 (3) |
C2 | 0.072 (5) | 0.044 (4) | 0.057 (4) | 0.003 (4) | 0.012 (4) | 0.012 (3) |
C3 | 0.099 (7) | 0.037 (4) | 0.073 (5) | −0.010 (5) | 0.023 (5) | 0.007 (4) |
C4 | 0.072 (5) | 0.043 (4) | 0.066 (5) | −0.021 (4) | 0.021 (4) | −0.004 (4) |
C5 | 0.045 (4) | 0.046 (4) | 0.045 (3) | −0.013 (3) | 0.021 (3) | −0.012 (3) |
C6 | 0.042 (4) | 0.051 (4) | 0.043 (3) | −0.014 (3) | 0.007 (3) | −0.014 (3) |
C7 | 0.047 (4) | 0.056 (5) | 0.080 (5) | −0.021 (4) | 0.017 (4) | −0.021 (4) |
C8 | 0.036 (4) | 0.097 (7) | 0.069 (5) | −0.018 (4) | 0.005 (4) | −0.027 (5) |
C9 | 0.036 (4) | 0.094 (6) | 0.048 (4) | 0.006 (4) | −0.005 (3) | −0.017 (4) |
C10 | 0.039 (3) | 0.065 (5) | 0.040 (3) | −0.001 (3) | 0.003 (3) | −0.010 (3) |
C11 | 0.032 (3) | 0.049 (4) | 0.034 (3) | −0.004 (3) | 0.005 (2) | −0.011 (3) |
C12 | 0.035 (3) | 0.045 (4) | 0.035 (3) | −0.006 (3) | 0.003 (2) | −0.009 (3) |
C13 | 0.060 (4) | 0.046 (4) | 0.047 (4) | 0.004 (3) | 0.017 (3) | −0.003 (3) |
C14 | 0.071 (5) | 0.067 (5) | 0.052 (4) | 0.022 (4) | 0.016 (4) | −0.003 (4) |
C15 | 0.064 (5) | 0.091 (7) | 0.052 (4) | 0.014 (5) | 0.025 (4) | −0.008 (4) |
C16 | 0.050 (4) | 0.073 (5) | 0.044 (3) | −0.002 (4) | 0.017 (3) | 0.000 (4) |
C17 | 0.040 (3) | 0.055 (4) | 0.029 (3) | −0.010 (3) | 0.001 (2) | −0.006 (3) |
C18 | 0.026 (3) | 0.045 (4) | 0.036 (3) | −0.007 (3) | −0.003 (2) | 0.000 (3) |
C19 | 0.053 (4) | 0.056 (5) | 0.039 (3) | −0.002 (4) | −0.002 (3) | 0.010 (3) |
C20 | 0.057 (4) | 0.060 (5) | 0.048 (4) | −0.011 (4) | −0.004 (3) | 0.019 (3) |
C21 | 0.046 (4) | 0.047 (4) | 0.063 (4) | 0.005 (3) | −0.009 (3) | 0.015 (3) |
C22 | 0.029 (3) | 0.053 (4) | 0.046 (3) | 0.000 (3) | 0.001 (3) | 0.005 (3) |
C23 | 0.042 (3) | 0.035 (3) | 0.039 (3) | −0.010 (3) | −0.003 (3) | 0.002 (3) |
C24 | 0.047 (4) | 0.070 (5) | 0.058 (4) | −0.006 (4) | −0.011 (3) | −0.004 (4) |
C25 | 0.049 (4) | 0.049 (4) | 0.035 (3) | −0.007 (3) | 0.004 (3) | −0.002 (3) |
C26 | 0.079 (6) | 0.137 (9) | 0.060 (5) | 0.006 (6) | −0.007 (5) | −0.037 (6) |
C27 | 0.046 (4) | 0.034 (3) | 0.038 (3) | −0.005 (3) | 0.006 (3) | 0.000 (3) |
C28 | 0.053 (4) | 0.071 (5) | 0.060 (4) | −0.011 (4) | 0.022 (4) | −0.022 (4) |
Geometric parameters (Å, º) top
Ir—C12 | 1.997 (6) | C12—C17 | 1.418 (8) |
Ir—C11 | 2.005 (6) | C13—C14 | 1.390 (9) |
Ir—N1 | 2.039 (5) | C13—H13 | 0.9300 |
Ir—N2 | 2.048 (5) | C14—C15 | 1.389 (11) |
Ir—O1 | 2.123 (4) | C14—H14 | 0.9300 |
Ir—O2 | 2.144 (4) | C15—C16 | 1.370 (11) |
O1—C23 | 1.266 (7) | C15—H15 | 0.9300 |
O2—C27 | 1.275 (7) | C16—C17 | 1.398 (8) |
N1—C1 | 1.348 (8) | C16—H16 | 0.9300 |
N1—C5 | 1.358 (8) | C17—C18 | 1.469 (9) |
N2—C22 | 1.329 (8) | C18—C19 | 1.382 (8) |
N2—C18 | 1.383 (7) | C19—C20 | 1.358 (10) |
C1—C2 | 1.369 (9) | C19—H19 | 0.9300 |
C1—H1 | 0.9300 | C20—C21 | 1.399 (10) |
C2—C3 | 1.378 (11) | C20—H20 | 0.9300 |
C2—H2 | 0.9300 | C21—C22 | 1.383 (9) |
C3—C4 | 1.385 (11) | C21—H21 | 0.9300 |
C3—H3 | 0.9300 | C22—H22 | 0.9300 |
C4—C5 | 1.400 (10) | C23—C25 | 1.414 (9) |
C4—H4 | 0.9300 | C23—C24 | 1.513 (8) |
C5—C6 | 1.464 (9) | C24—H24A | 0.9600 |
C6—C7 | 1.398 (9) | C24—H24B | 0.9600 |
C6—C11 | 1.403 (9) | C24—H24C | 0.9600 |
C7—C8 | 1.378 (11) | C25—C27 | 1.393 (9) |
C7—H7 | 0.9300 | C25—C26 | 1.529 (9) |
C8—C9 | 1.384 (12) | C26—H26A | 0.9600 |
C8—H8 | 0.9300 | C26—H26B | 0.9600 |
C9—C10 | 1.386 (9) | C26—H26C | 0.9600 |
C9—H9 | 0.9300 | C27—C28 | 1.536 (9) |
C10—C11 | 1.402 (9) | C28—H28A | 0.9600 |
C10—H10 | 0.9300 | C28—H28B | 0.9600 |
C12—C13 | 1.384 (9) | C28—H28C | 0.9600 |
C12—Ir—C11 | 94.5 (2) | C12—C13—H13 | 119.2 |
C12—Ir—N1 | 93.6 (2) | C14—C13—H13 | 119.2 |
C11—Ir—N1 | 80.7 (2) | C15—C14—C13 | 120.5 (7) |
C12—Ir—N2 | 81.3 (2) | C15—C14—H14 | 119.8 |
C11—Ir—N2 | 96.8 (2) | C13—C14—H14 | 119.8 |
N1—Ir—N2 | 174.2 (2) | C16—C15—C14 | 119.7 (7) |
C12—Ir—O1 | 90.2 (2) | C16—C15—H15 | 120.2 |
C11—Ir—O1 | 173.2 (2) | C14—C15—H15 | 120.2 |
N1—Ir—O1 | 94.1 (2) | C15—C16—C17 | 119.8 (7) |
N2—Ir—O1 | 88.8 (2) | C15—C16—H16 | 120.1 |
C12—Ir—O2 | 173.8 (2) | C17—C16—H16 | 120.1 |
C11—Ir—O2 | 90.1 (2) | C16—C17—C12 | 121.5 (7) |
N1—Ir—O2 | 91.3 (2) | C16—C17—C18 | 122.5 (6) |
N2—Ir—O2 | 94.0 (2) | C12—C17—C18 | 116.0 (5) |
O1—Ir—O2 | 85.6 (2) | C19—C18—N2 | 119.2 (6) |
C23—O1—Ir | 127.7 (4) | C19—C18—C17 | 127.6 (6) |
C27—O2—Ir | 126.4 (4) | N2—C18—C17 | 113.1 (5) |
C1—N1—C5 | 120.0 (6) | C20—C19—C18 | 120.9 (6) |
C1—N1—Ir | 123.8 (4) | C20—C19—H19 | 119.6 |
C5—N1—Ir | 116.0 (4) | C18—C19—H19 | 119.6 |
C22—N2—C18 | 119.5 (5) | C19—C20—C21 | 119.9 (6) |
C22—N2—Ir | 125.2 (4) | C19—C20—H20 | 120.1 |
C18—N2—Ir | 115.3 (4) | C21—C20—H20 | 120.1 |
N1—C1—C2 | 122.5 (7) | C22—C21—C20 | 117.5 (7) |
N1—C1—H1 | 118.7 | C22—C21—H21 | 121.3 |
C2—C1—H1 | 118.7 | C20—C21—H21 | 121.3 |
C1—C2—C3 | 118.9 (8) | N2—C22—C21 | 123.0 (6) |
C1—C2—H2 | 120.5 | N2—C22—H22 | 118.5 |
C3—C2—H2 | 120.5 | C21—C22—H22 | 118.5 |
C2—C3—C4 | 119.1 (7) | O1—C23—C25 | 127.5 (5) |
C2—C3—H3 | 120.5 | O1—C23—C24 | 113.3 (6) |
C4—C3—H3 | 120.5 | C25—C23—C24 | 119.2 (6) |
C3—C4—C5 | 120.4 (7) | C23—C24—H24A | 109.5 |
C3—C4—H4 | 119.8 | C23—C24—H24B | 109.5 |
C5—C4—H4 | 119.8 | H24A—C24—H24B | 109.5 |
N1—C5—C4 | 119.1 (7) | C23—C24—H24C | 109.5 |
N1—C5—C6 | 113.3 (6) | H24A—C24—H24C | 109.5 |
C4—C5—C6 | 127.6 (6) | H24B—C24—H24C | 109.5 |
C7—C6—C11 | 120.8 (7) | C27—C25—C23 | 123.3 (6) |
C7—C6—C5 | 123.1 (7) | C27—C25—C26 | 119.3 (6) |
C11—C6—C5 | 116.1 (5) | C23—C25—C26 | 117.4 (6) |
C8—C7—C6 | 120.6 (7) | C25—C26—H26A | 109.5 |
C8—C7—H7 | 119.7 | C25—C26—H26B | 109.5 |
C6—C7—H7 | 119.7 | H26A—C26—H26B | 109.5 |
C7—C8—C9 | 119.6 (7) | C25—C26—H26C | 109.5 |
C7—C8—H8 | 120.2 | H26A—C26—H26C | 109.5 |
C9—C8—H8 | 120.2 | H26B—C26—H26C | 109.5 |
C8—C9—C10 | 120.1 (7) | O2—C27—C25 | 128.4 (6) |
C8—C9—H9 | 120.0 | O2—C27—C28 | 111.9 (6) |
C10—C9—H9 | 120.0 | C25—C27—C28 | 119.7 (6) |
C9—C10—C11 | 121.7 (7) | C27—C28—H28A | 109.5 |
C9—C10—H10 | 119.1 | C27—C28—H28B | 109.5 |
C11—C10—H10 | 119.1 | H28A—C28—H28B | 109.5 |
C10—C11—C6 | 117.2 (6) | C27—C28—H28C | 109.5 |
C13—C12—C17 | 116.8 (6) | H28A—C28—H28C | 109.5 |
C12—C13—C14 | 121.6 (7) | H28B—C28—H28C | 109.5 |
C12—Ir—O1—C23 | 175.6 (5) | N2—Ir—C11—C10 | 8.4 (6) |
N1—Ir—O1—C23 | 81.9 (5) | O2—Ir—C11—C10 | −85.6 (5) |
N2—Ir—O1—C23 | −103.1 (5) | C12—Ir—C11—C6 | −94.7 (5) |
O2—Ir—O1—C23 | −9.1 (5) | N1—Ir—C11—C6 | −1.7 (4) |
C11—Ir—O2—C27 | −166.2 (5) | N2—Ir—C11—C6 | −176.4 (4) |
N1—Ir—O2—C27 | −85.5 (5) | O2—Ir—C11—C6 | 89.5 (4) |
N2—Ir—O2—C27 | 97.0 (5) | C11—Ir—C12—C13 | 82.0 (6) |
O1—Ir—O2—C27 | 8.5 (5) | N1—Ir—C12—C13 | 1.0 (6) |
C12—Ir—N1—C1 | −80.9 (5) | N2—Ir—C12—C13 | 178.1 (6) |
C11—Ir—N1—C1 | −174.8 (5) | O1—Ir—C12—C13 | −93.1 (6) |
O1—Ir—N1—C1 | 9.6 (5) | C11—Ir—C12—C17 | −102.5 (4) |
O2—Ir—N1—C1 | 95.3 (5) | N1—Ir—C12—C17 | 176.6 (4) |
C12—Ir—N1—C5 | 94.8 (4) | N2—Ir—C12—C17 | −6.3 (4) |
C11—Ir—N1—C5 | 0.9 (4) | O1—Ir—C12—C17 | 82.4 (4) |
O1—Ir—N1—C5 | −174.7 (4) | C17—C12—C13—C14 | −3.2 (10) |
O2—Ir—N1—C5 | −89.0 (4) | Ir—C12—C13—C14 | 172.2 (5) |
C12—Ir—N2—C22 | −177.1 (5) | C12—C13—C14—C15 | −0.6 (12) |
C11—Ir—N2—C22 | −83.6 (5) | C13—C14—C15—C16 | 2.8 (12) |
O1—Ir—N2—C22 | 92.4 (5) | C14—C15—C16—C17 | −1.1 (12) |
O2—Ir—N2—C22 | 6.9 (5) | C15—C16—C17—C12 | −2.9 (10) |
C12—Ir—N2—C18 | 4.0 (4) | C15—C16—C17—C18 | 178.1 (6) |
C11—Ir—N2—C18 | 97.5 (4) | C13—C12—C17—C16 | 5.0 (9) |
O1—Ir—N2—C18 | −86.5 (4) | Ir—C12—C17—C16 | −171.1 (5) |
O2—Ir—N2—C18 | −172.0 (4) | C13—C12—C17—C18 | −176.0 (5) |
C5—N1—C1—C2 | 0.2 (10) | Ir—C12—C17—C18 | 7.9 (6) |
Ir—N1—C1—C2 | 175.7 (5) | C22—N2—C18—C19 | 3.0 (8) |
N1—C1—C2—C3 | 1.1 (11) | Ir—N2—C18—C19 | −178.0 (4) |
C1—C2—C3—C4 | −0.7 (11) | C22—N2—C18—C17 | −179.8 (5) |
C2—C3—C4—C5 | −0.8 (12) | Ir—N2—C18—C17 | −0.8 (6) |
C1—N1—C5—C4 | −1.7 (9) | C16—C17—C18—C19 | −8.7 (10) |
Ir—N1—C5—C4 | −177.6 (5) | C12—C17—C18—C19 | 172.3 (6) |
C1—N1—C5—C6 | 176.0 (5) | C16—C17—C18—N2 | 174.4 (5) |
Ir—N1—C5—C6 | 0.2 (7) | C12—C17—C18—N2 | −4.6 (7) |
C3—C4—C5—N1 | 2.0 (10) | N2—C18—C19—C20 | −2.1 (9) |
C3—C4—C5—C6 | −175.4 (7) | C17—C18—C19—C20 | −178.9 (6) |
N1—C5—C6—C7 | 176.6 (6) | C18—C19—C20—C21 | −0.1 (10) |
C4—C5—C6—C7 | −5.9 (10) | C19—C20—C21—C22 | 1.5 (10) |
N1—C5—C6—C11 | −1.7 (8) | C18—N2—C22—C21 | −1.7 (9) |
C4—C5—C6—C11 | 175.9 (6) | Ir—N2—C22—C21 | 179.4 (5) |
C11—C6—C7—C8 | −0.2 (10) | C20—C21—C22—N2 | −0.6 (10) |
C5—C6—C7—C8 | −178.4 (6) | Ir—O1—C23—C25 | 4.6 (9) |
C6—C7—C8—C9 | 0.3 (11) | Ir—O1—C23—C24 | −175.5 (4) |
C7—C8—C9—C10 | 0.0 (11) | O1—C23—C25—C27 | 4.8 (11) |
C8—C9—C10—C11 | −0.4 (10) | C24—C23—C25—C27 | −175.1 (6) |
C9—C10—C11—C6 | 0.5 (9) | O1—C23—C25—C26 | −176.8 (7) |
C9—C10—C11—Ir | 175.5 (5) | C24—C23—C25—C26 | 3.4 (10) |
C7—C6—C11—C10 | −0.2 (9) | Ir—O2—C27—C25 | −3.6 (10) |
C5—C6—C11—C10 | 178.1 (5) | Ir—O2—C27—C28 | 178.0 (4) |
C7—C6—C11—Ir | −175.9 (5) | C23—C25—C27—O2 | −5.3 (11) |
C5—C6—C11—Ir | 2.4 (7) | C26—C25—C27—O2 | 176.3 (7) |
C12—Ir—C11—C10 | 90.2 (6) | C23—C25—C27—C28 | 173.0 (6) |
N1—Ir—C11—C10 | −176.9 (6) | C26—C25—C27—C28 | −5.4 (10) |
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