Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807002462/hg2140sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807002462/hg2140Isup2.hkl |
CCDC reference: 636672
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.005 Å
- Disorder in main residue
- R factor = 0.030
- wR factor = 0.066
- Data-to-parameter ratio = 22.7
checkCIF/PLATON results
No syntax errors found Datablock: I
Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 10.00 Ratio
Author Response: Two sites of chloroform solvate were found in the electron density maps. One chloroform solvate was successfully refined. The other chloroform solvate was poorly defined, and five positions (occupancy factor: 0.14314, 0.23924, 0.15039, 0.15787, 0.20548) could be assigned for chloroform solvate on a difference Fourier map. Atoms of the disordered chloroform solvate were isotropically refined. The Cl---C and Cl...Cl bonds for the disordered chloroform solvate were restrained to 1.761(29) and 2.889(20) \%A, respectively. The ratio (>52.5) is a value from ambiguous C40(Uiso) and C36(Uiso) in the disordered chloroform solvate, so it is large. |
Large Non-Solvent Cl Ueq(max)/Ueq(min) ... 5.54 Ratio RESPONSE: Uiso(max) is a value (0.078(3)) of the chlorine atom (Cl7) Uiso(max) is a value (0.078(3)) of the chlorine atom (Cl7) in disordered chloroform solvate. Ueq(min) is a value (0.014(1)) of chloride ligand (Cl1A). PLAT220_ALERT_2_A Large Non-Solvent Cl Ueq(max)/Ueq(min) ... 5.54 Ratio
Author Response: Two sites of chloroform solvate were found in the electron density maps. One chloroform solvate was successfully refined. The other chloroform solvate was poorly defined, and five positions (occupancy factor: 0.14314, 0.23924, 0.15039, 0.15787, 0.20548) could be assigned for chloroform solvate on a difference Fourier map. Atoms of the disordered chloroform solvate were isotropically refined. The Cl---C and Cl...Cl bonds for the disordered chloroform solvate were restrained to 1.761(29) and 2.889(20) \%A, respectively. The ratio (>52.5) is a value from ambiguous C40(Uiso) and C36(Uiso) in the disordered chloroform solvate, so it is large. |
Large Non-Solvent Cl Ueq(max)/Ueq(min) ... 5.54 Ratio RESPONSE: Uiso(max) is a value (0.078(3)) of the chlorine atom (Cl7) Uiso(max) is a value (0.078(3)) of the chlorine atom (Cl7) in disordered chloroform solvate. Ueq(min) is a value (0.014(1)) of chloride ligand (Cl1A). PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
Author Response: Uiso(max) is a value (0.105) of the methine H-atom (H40) in disordered chloroform solvate. The value (0.002) of Uiso(min) is H36 of disordered chloroform solvate. Therefore, the ratio is large. |
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C39
Author Response: The C39 atom (Uiso: 0.09) is included in the disordered chloroform solvate (occupancy factor: 0.15787). |
PLAT431_ALERT_2_A Short Inter HL..A Contact Cl9 .. Cl9 .. 2.72 Ang.
Author Response: The Cl9 atom is included in the disordered chloroform solvate (occupancy factor: 0.23924), so it actually does not have any short contacts to Cl9 atoms generated by the symmetry operation. |
PLAT772_ALERT_2_A Suspect O-H Bond in CIF: O1 -H1 .. 1.35 Ang.
Author Response: .Proton of hydroxy group was located in a difference Fourier map and refined isotropically with <i>U</i>~iso~(H1) = 1.2<i>U</i>~eq~(O2). The intramolecular hydrogen bond (O2...H1---O1) of the title compound is almost symmetrical with O2---H1 = 1.09(4) and H1---O1 = 1.35(4) \%A, The O...O distance (2.398(3) \%A) is accordance with strong hydrogen bond between pyphosH and pyphos. |
Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for Cl10
Author Response: The C39 atom (Uiso: 0.09) is included in the disordered chloroform solvate (occupancy factor: 0.15787). |
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C40
Author Response: The C39 atom (Uiso: 0.09) is included in the disordered chloroform solvate (occupancy factor: 0.15787). |
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C36 PLAT432_ALERT_2_B Short Inter X...Y Contact C3 .. Cl11 .. 3.14 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C25 .. Cl7 .. 3.13 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C25 .. Cl14 .. 3.14 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.92 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C37 PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. PLAT432_ALERT_2_C Short Inter X...Y Contact C2 .. Cl11 .. 3.23 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 N2 -IR -P1 -C12 -39.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 N2 -IR -P1 -C1 72.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11 N2 -IR -P1 -C6 18.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17 N1 -IR -P2 -C23 157.50 0.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 22 N1 -IR -P2 -C29 16.70 0.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 27 N1 -IR -P2 -C18 -91.50 0.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 33 P2 -IR -N1 -C5 82.10 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 38 P2 -IR -N1 -C1 -90.10 0.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 42 P1 -IR -N2 -C22 -88.00 8.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 47 P1 -IR -N2 -C18 100.00 8.00 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C35.896 H29.896 Cl6.688 Ir1 N2 Atom count from the _atom_site data: C35.9 H29.9 Cl6.7 Ir1 N2 O2 P2 ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.924 Tmax scaled 0.444 Tmin scaled 0.234 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C35.896 H29.896 Cl6.688 Ir N2 O2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 143.58 143.60 -0.02 H 119.58 119.60 -0.02 Cl 26.75 26.80 -0.05 Ir 4.00 4.00 0.00 N 8.00 8.00 0.00 O 8.00 8.00 0.00 P 8.00 8.00 0.00
6 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 14 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 12 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: TEXSAN (Rigaku/MSC, 2004); program(s) used to solve structure: SIR2004 (Burla et al., 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: modified SHELXL97.
[Ir(C17H13NOP)ClH(C17H14NOP)]·1.896CHCl3 | F(000) = 1985 |
Mr = 1013.22 | Dx = 1.749 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71075 Å |
Hall symbol: -P 2yn | Cell parameters from 77843 reflections |
a = 11.2208 (14) Å | θ = 3.2–30.6° |
b = 14.8301 (15) Å | µ = 4.06 mm−1 |
c = 23.188 (3) Å | T = 120 K |
β = 94.284 (6)° | Prism, yellow |
V = 3847.8 (8) Å3 | 0.60 × 0.30 × 0.20 mm |
Z = 4 |
Rigaku R-AXIS RAPID imaging-plate diffractometer | 11703 independent reflections |
Radiation source: normal-focus sealed tube | 10697 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
Detector resolution: 10.00 pixels mm-1 | θmax = 30.5°, θmin = 3.1° |
ω scans | h = −16→16 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −21→21 |
Tmin = 0.254, Tmax = 0.481 | l = −33→33 |
94476 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.066 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0184P)2 + 12.9527P] where P = (Fo2 + 2Fc2)/3 |
11703 reflections | (Δ/σ)max = 0.004 |
515 parameters | Δρmax = 1.63 e Å−3 |
30 restraints | Δρmin = −1.06 e Å−3 |
Experimental. Indexing was performed from 3 oscillations which were exposed for 1.0 minutes. The camera radius was 127.40 mm. Readout performed in the 0.100 mm pixel mode. #1 Phi=0.0, chi=54.0, omega=0.0 to 180.0 with 2.0deg step #2 Phi=90.0, chi=50.0, omega=0.0 to 180.0 with 2.0deg step #4 Phi=180.0, chi=45.0, omega=0.0 to 90.0 with 2.0deg step A total of 225 images, corresponding to 450.0 °. osillation angles, were collected with 3 different goniometer setting. Exposure time was 2.0 minutes per degree. The camera radius was 127.40 mm. Readout performed in the 0.100 mm pixel mode. |
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 > 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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ir | 0.501290 (8) | 0.754067 (6) | 0.328727 (4) | 0.01315 (3) | |
H0A | 0.597 (4) | 0.717 (3) | 0.3771 (17) | 0.016* | 0.88 |
Cl1A | 0.36580 (6) | 0.79608 (4) | 0.24471 (3) | 0.01407 (12) | 0.88 |
H0B | 0.4034 | 0.7905 | 0.2787 | 0.017* | 0.12 |
Cl1B | 0.6662 (6) | 0.7079 (5) | 0.3944 (3) | 0.0300 (13) | 0.12 |
P1 | 0.58044 (6) | 0.89325 (5) | 0.33549 (3) | 0.01550 (12) | |
P2 | 0.36717 (6) | 0.73192 (4) | 0.39479 (3) | 0.01400 (12) | |
O1 | 0.6774 (2) | 0.63415 (15) | 0.22684 (11) | 0.0284 (5) | |
O2 | 0.5092 (2) | 0.54409 (14) | 0.24884 (10) | 0.0242 (4) | |
H1 | 0.577 (3) | 0.596 (3) | 0.2442 (17) | 0.029* | |
N1 | 0.6488 (2) | 0.76839 (16) | 0.27421 (10) | 0.0175 (4) | |
N2 | 0.4265 (2) | 0.61982 (15) | 0.32267 (10) | 0.0161 (4) | |
C1 | 0.6879 (2) | 0.85489 (19) | 0.28633 (12) | 0.0185 (5) | |
C2 | 0.7875 (3) | 0.8918 (2) | 0.26597 (14) | 0.0256 (6) | |
H2 | 0.8119 | 0.9517 | 0.2754 | 0.031* | |
C3 | 0.8529 (3) | 0.8364 (2) | 0.23001 (16) | 0.0323 (7) | |
H3 | 0.9232 | 0.8589 | 0.2146 | 0.039* | |
C4 | 0.8155 (3) | 0.7511 (2) | 0.21739 (15) | 0.0291 (7) | |
H4 | 0.8600 | 0.7146 | 0.1931 | 0.035* | |
C5 | 0.7108 (3) | 0.7153 (2) | 0.23996 (13) | 0.0218 (5) | |
C6 | 0.5036 (2) | 0.99170 (18) | 0.30469 (13) | 0.0184 (5) | |
C7 | 0.4154 (3) | 1.0314 (2) | 0.33558 (15) | 0.0276 (6) | |
H7 | 0.3976 | 1.0073 | 0.3719 | 0.033* | |
C8 | 0.3537 (3) | 1.1064 (2) | 0.31297 (17) | 0.0329 (7) | |
H8 | 0.2932 | 1.1332 | 0.3339 | 0.040* | |
C9 | 0.3796 (3) | 1.1421 (2) | 0.26065 (16) | 0.0300 (7) | |
H9 | 0.3374 | 1.1934 | 0.2455 | 0.036* | |
C10 | 0.4671 (3) | 1.1029 (2) | 0.23031 (16) | 0.0338 (7) | |
H10 | 0.4857 | 1.1279 | 0.1943 | 0.041* | |
C11 | 0.5284 (3) | 1.0271 (2) | 0.25186 (14) | 0.0274 (6) | |
H11 | 0.5874 | 0.9998 | 0.2302 | 0.033* | |
C12 | 0.6598 (2) | 0.93401 (19) | 0.40098 (12) | 0.0189 (5) | |
C13 | 0.6587 (3) | 0.8844 (2) | 0.45180 (14) | 0.0315 (7) | |
H13 | 0.6157 | 0.8293 | 0.4522 | 0.038* | |
C14 | 0.7203 (4) | 0.9155 (3) | 0.50196 (16) | 0.0403 (9) | |
H14 | 0.7189 | 0.8819 | 0.5367 | 0.048* | |
C15 | 0.7840 (3) | 0.9957 (3) | 0.50148 (15) | 0.0334 (7) | |
H15 | 0.8258 | 1.0171 | 0.5359 | 0.040* | |
C16 | 0.7864 (3) | 1.0442 (2) | 0.45091 (15) | 0.0263 (6) | |
H16 | 0.8311 | 1.0986 | 0.4506 | 0.032* | |
C17 | 0.7247 (3) | 1.01481 (19) | 0.40049 (14) | 0.0219 (5) | |
H17 | 0.7263 | 1.0490 | 0.3659 | 0.026* | |
C18 | 0.3450 (2) | 0.62035 (17) | 0.36379 (11) | 0.0166 (5) | |
C19 | 0.2665 (3) | 0.55191 (19) | 0.37178 (13) | 0.0214 (5) | |
H19 | 0.2111 | 0.5550 | 0.4008 | 0.026* | |
C20 | 0.2712 (3) | 0.47656 (19) | 0.33508 (13) | 0.0222 (6) | |
H20 | 0.2180 | 0.4274 | 0.3387 | 0.027* | |
C21 | 0.3529 (3) | 0.47450 (18) | 0.29415 (13) | 0.0204 (5) | |
H21 | 0.3561 | 0.4234 | 0.2697 | 0.025* | |
C22 | 0.4333 (2) | 0.54768 (18) | 0.28752 (12) | 0.0180 (5) | |
C23 | 0.2233 (2) | 0.78598 (18) | 0.39740 (12) | 0.0163 (5) | |
C24 | 0.1440 (3) | 0.7581 (2) | 0.43755 (14) | 0.0255 (6) | |
H24 | 0.1671 | 0.7125 | 0.4649 | 0.031* | |
C25 | 0.0319 (3) | 0.7969 (3) | 0.43743 (16) | 0.0323 (7) | |
H25 | −0.0217 | 0.7781 | 0.4649 | 0.039* | |
C26 | −0.0025 (3) | 0.8631 (2) | 0.39726 (14) | 0.0294 (7) | |
H26 | −0.0800 | 0.8891 | 0.3971 | 0.035* | |
C27 | 0.0753 (3) | 0.8915 (2) | 0.35760 (13) | 0.0238 (6) | |
H27 | 0.0514 | 0.9370 | 0.3303 | 0.029* | |
C28 | 0.1892 (2) | 0.85332 (19) | 0.35750 (12) | 0.0186 (5) | |
H28 | 0.2430 | 0.8731 | 0.3304 | 0.022* | |
C29 | 0.4230 (2) | 0.71780 (18) | 0.46961 (12) | 0.0173 (5) | |
C30 | 0.4061 (3) | 0.7851 (2) | 0.50994 (13) | 0.0239 (6) | |
H30 | 0.3590 | 0.8365 | 0.4991 | 0.029* | |
C31 | 0.4580 (3) | 0.7776 (3) | 0.56625 (14) | 0.0319 (7) | |
H31 | 0.4462 | 0.8237 | 0.5937 | 0.038* | |
C32 | 0.5265 (4) | 0.7034 (3) | 0.58219 (15) | 0.0365 (8) | |
H32 | 0.5603 | 0.6976 | 0.6208 | 0.044* | |
C33 | 0.5463 (3) | 0.6366 (2) | 0.54152 (16) | 0.0354 (8) | |
H33 | 0.5952 | 0.5862 | 0.5523 | 0.042* | |
C34 | 0.4948 (3) | 0.6437 (2) | 0.48556 (14) | 0.0266 (6) | |
H34 | 0.5083 | 0.5981 | 0.4580 | 0.032* | |
C35 | 0.9721 (4) | 0.7541 (3) | 0.61695 (17) | 0.0489 (11) | |
H35 | 0.9651 | 0.7348 | 0.6579 | 0.059* | |
Cl2 | 0.85909 (15) | 0.69997 (11) | 0.57269 (6) | 0.0755 (5) | |
Cl3 | 1.11432 (12) | 0.72357 (9) | 0.59656 (5) | 0.0553 (3) | |
Cl4 | 0.95374 (10) | 0.87169 (9) | 0.61270 (5) | 0.0516 (3) | |
C36 | 0.8238 (12) | 0.5124 (11) | 0.4116 (7) | 0.002 (3)* | 0.14 |
H36 | 0.8901 | 0.4744 | 0.3984 | 0.002* | 0.14 |
Cl5 | 0.7695 (8) | 0.4702 (6) | 0.4778 (4) | 0.0210 (14)* | 0.14 |
Cl6 | 0.6959 (9) | 0.5128 (7) | 0.3599 (4) | 0.045 (2)* | 0.14 |
Cl7 | 0.8642 (12) | 0.6292 (8) | 0.4163 (5) | 0.078 (3)* | 0.14 |
C37 | 0.8247 (12) | 0.4964 (11) | 0.4033 (7) | 0.028 (5)* | 0.24 |
H37 | 0.8384 | 0.4477 | 0.3747 | 0.034* | 0.24 |
Cl8 | 0.7351 (6) | 0.4603 (4) | 0.4622 (3) | 0.0335 (10)* | 0.24 |
Cl9 | 0.9594 (5) | 0.5301 (4) | 0.4466 (3) | 0.0555 (12)* | 0.24 |
Cl10 | 0.7692 (6) | 0.5975 (5) | 0.3715 (3) | 0.0699 (18)* | 0.24 |
C38 | 0.7865 (18) | 0.5546 (17) | 0.4202 (8) | 0.049 (8)* | 0.15 |
H38 | 0.7471 | 0.6151 | 0.4204 | 0.059* | 0.15 |
Cl11 | 0.7288 (8) | 0.4874 (7) | 0.3594 (3) | 0.052 (2)* | 0.15 |
Cl12 | 0.9456 (8) | 0.5648 (8) | 0.4254 (4) | 0.058 (2)* | 0.15 |
Cl13 | 0.7644 (11) | 0.4941 (8) | 0.4840 (4) | 0.039 (2)* | 0.15 |
C39 | 0.826 (2) | 0.5070 (19) | 0.4133 (9) | 0.09 (2)* | 0.16 |
H39 | 0.8771 | 0.4546 | 0.4045 | 0.104* | 0.16 |
Cl14 | 0.9119 (7) | 0.6062 (5) | 0.4232 (3) | 0.0410 (13)* | 0.16 |
Cl15 | 0.7422 (9) | 0.4834 (9) | 0.4745 (4) | 0.033 (2)* | 0.16 |
Cl16 | 0.7222 (6) | 0.5304 (6) | 0.3545 (2) | 0.0244 (11)* | 0.16 |
C40 | 0.8108 (15) | 0.5425 (17) | 0.4282 (10) | 0.087 (13)* | 0.21 |
H40 | 0.8024 | 0.5938 | 0.4556 | 0.105* | 0.21 |
Cl17 | 0.9635 (6) | 0.5161 (5) | 0.4189 (3) | 0.0615 (16)* | 0.21 |
Cl18 | 0.7150 (6) | 0.4502 (5) | 0.4425 (3) | 0.0538 (17)* | 0.21 |
Cl19 | 0.7464 (6) | 0.5668 (6) | 0.3575 (3) | 0.0458 (12)* | 0.21 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ir | 0.01331 (5) | 0.01218 (5) | 0.01417 (5) | 0.00134 (3) | 0.00234 (3) | −0.00184 (3) |
Cl1A | 0.0129 (3) | 0.0147 (3) | 0.0147 (3) | 0.0016 (2) | 0.0017 (2) | 0.0003 (2) |
Cl1B | 0.022 (3) | 0.041 (4) | 0.027 (3) | 0.001 (2) | 0.000 (2) | 0.010 (3) |
P1 | 0.0142 (3) | 0.0148 (3) | 0.0176 (3) | 0.0001 (2) | 0.0024 (2) | −0.0027 (2) |
P2 | 0.0146 (3) | 0.0139 (3) | 0.0137 (3) | 0.0013 (2) | 0.0023 (2) | −0.0002 (2) |
O1 | 0.0251 (11) | 0.0234 (11) | 0.0380 (13) | −0.0015 (8) | 0.0117 (9) | −0.0122 (9) |
O2 | 0.0251 (11) | 0.0207 (10) | 0.0280 (11) | −0.0023 (8) | 0.0100 (9) | −0.0089 (8) |
N1 | 0.0134 (10) | 0.0196 (11) | 0.0199 (11) | 0.0001 (8) | 0.0039 (8) | −0.0035 (8) |
N2 | 0.0159 (10) | 0.0140 (10) | 0.0181 (10) | 0.0017 (8) | 0.0007 (8) | −0.0006 (8) |
C1 | 0.0162 (12) | 0.0188 (12) | 0.0207 (13) | −0.0002 (9) | 0.0035 (10) | −0.0047 (10) |
C2 | 0.0205 (14) | 0.0266 (14) | 0.0306 (16) | −0.0062 (11) | 0.0082 (12) | −0.0085 (12) |
C3 | 0.0189 (14) | 0.0381 (18) | 0.0421 (19) | −0.0080 (13) | 0.0167 (13) | −0.0117 (15) |
C4 | 0.0205 (14) | 0.0336 (17) | 0.0348 (17) | −0.0008 (12) | 0.0129 (12) | −0.0108 (13) |
C5 | 0.0171 (12) | 0.0227 (13) | 0.0264 (14) | 0.0013 (10) | 0.0056 (11) | −0.0070 (11) |
C6 | 0.0160 (12) | 0.0146 (11) | 0.0241 (13) | −0.0005 (9) | −0.0012 (10) | −0.0039 (10) |
C7 | 0.0253 (15) | 0.0257 (15) | 0.0325 (16) | 0.0072 (12) | 0.0074 (13) | −0.0009 (12) |
C8 | 0.0252 (16) | 0.0284 (16) | 0.045 (2) | 0.0103 (12) | 0.0011 (14) | −0.0062 (14) |
C9 | 0.0262 (15) | 0.0216 (14) | 0.0404 (18) | 0.0031 (11) | −0.0096 (13) | −0.0006 (13) |
C10 | 0.0360 (18) | 0.0298 (16) | 0.0350 (18) | 0.0042 (14) | −0.0005 (14) | 0.0092 (14) |
C11 | 0.0270 (15) | 0.0269 (15) | 0.0287 (16) | 0.0041 (12) | 0.0042 (12) | 0.0025 (12) |
C12 | 0.0143 (12) | 0.0202 (12) | 0.0222 (13) | −0.0001 (9) | 0.0011 (10) | −0.0064 (10) |
C13 | 0.0331 (17) | 0.0368 (18) | 0.0239 (15) | −0.0155 (14) | −0.0019 (13) | −0.0001 (13) |
C14 | 0.051 (2) | 0.047 (2) | 0.0222 (16) | −0.0165 (18) | −0.0055 (15) | −0.0002 (15) |
C15 | 0.0352 (18) | 0.0367 (18) | 0.0274 (16) | −0.0062 (14) | −0.0038 (14) | −0.0101 (13) |
C16 | 0.0227 (14) | 0.0233 (14) | 0.0327 (16) | −0.0034 (11) | 0.0010 (12) | −0.0111 (12) |
C17 | 0.0222 (13) | 0.0176 (12) | 0.0259 (14) | 0.0005 (10) | 0.0015 (11) | −0.0058 (10) |
C18 | 0.0194 (12) | 0.0145 (11) | 0.0156 (12) | 0.0013 (9) | −0.0001 (9) | 0.0005 (9) |
C19 | 0.0241 (14) | 0.0205 (13) | 0.0197 (13) | −0.0031 (10) | 0.0025 (11) | 0.0008 (10) |
C20 | 0.0254 (14) | 0.0188 (12) | 0.0221 (13) | −0.0060 (10) | −0.0010 (11) | 0.0009 (10) |
C21 | 0.0251 (14) | 0.0136 (11) | 0.0222 (13) | −0.0017 (10) | −0.0015 (11) | −0.0032 (10) |
C22 | 0.0196 (12) | 0.0145 (11) | 0.0198 (12) | 0.0020 (9) | 0.0000 (10) | −0.0027 (9) |
C23 | 0.0153 (11) | 0.0170 (11) | 0.0167 (12) | 0.0016 (9) | 0.0022 (9) | 0.0000 (9) |
C24 | 0.0201 (13) | 0.0311 (15) | 0.0261 (14) | 0.0039 (11) | 0.0061 (11) | 0.0092 (12) |
C25 | 0.0220 (15) | 0.0440 (19) | 0.0324 (17) | 0.0054 (13) | 0.0117 (13) | 0.0098 (14) |
C26 | 0.0196 (14) | 0.0404 (18) | 0.0284 (16) | 0.0117 (13) | 0.0035 (12) | 0.0009 (13) |
C27 | 0.0245 (14) | 0.0257 (14) | 0.0212 (13) | 0.0093 (11) | 0.0015 (11) | 0.0024 (11) |
C28 | 0.0184 (12) | 0.0209 (12) | 0.0168 (12) | 0.0040 (10) | 0.0033 (10) | 0.0001 (10) |
C29 | 0.0179 (12) | 0.0183 (12) | 0.0158 (12) | −0.0007 (9) | 0.0017 (9) | −0.0001 (9) |
C30 | 0.0284 (15) | 0.0269 (14) | 0.0167 (13) | 0.0068 (11) | 0.0031 (11) | −0.0020 (11) |
C31 | 0.0382 (18) | 0.0403 (18) | 0.0171 (14) | 0.0070 (15) | 0.0011 (13) | −0.0058 (13) |
C32 | 0.043 (2) | 0.044 (2) | 0.0212 (15) | 0.0040 (16) | −0.0070 (14) | 0.0038 (14) |
C33 | 0.041 (2) | 0.0326 (17) | 0.0309 (17) | 0.0078 (15) | −0.0114 (15) | 0.0041 (14) |
C34 | 0.0308 (16) | 0.0224 (14) | 0.0259 (15) | 0.0044 (12) | −0.0034 (12) | 0.0003 (11) |
C35 | 0.055 (3) | 0.068 (3) | 0.0248 (17) | −0.015 (2) | 0.0121 (17) | 0.0065 (18) |
Cl2 | 0.0885 (10) | 0.0834 (10) | 0.0537 (7) | −0.0499 (8) | −0.0010 (7) | 0.0159 (7) |
Cl3 | 0.0713 (8) | 0.0548 (6) | 0.0418 (6) | 0.0104 (6) | 0.0171 (5) | 0.0003 (5) |
Cl4 | 0.0367 (5) | 0.0672 (7) | 0.0513 (6) | 0.0006 (5) | 0.0048 (4) | −0.0121 (5) |
Ir—N2 | 2.161 (2) | C19—C20 | 1.408 (4) |
Ir—N1 | 2.167 (2) | C19—H19 | 0.9500 |
Ir—P1 | 2.2479 (7) | C20—C21 | 1.368 (4) |
Ir—P2 | 2.2503 (7) | C20—H20 | 0.9500 |
Ir—Cl1B | 2.407 (7) | C21—C22 | 1.427 (4) |
Ir—Cl1A | 2.4602 (7) | C21—H21 | 0.9500 |
Ir—H0A | 1.60 (4) | C23—C28 | 1.395 (4) |
Ir—H0B | 1.6292 (2) | C23—C24 | 1.398 (4) |
P1—C12 | 1.806 (3) | C24—C25 | 1.383 (4) |
P1—C1 | 1.812 (3) | C24—H24 | 0.9500 |
P1—C6 | 1.815 (3) | C25—C26 | 1.389 (5) |
P2—C23 | 1.808 (3) | C25—H25 | 0.9500 |
P2—C29 | 1.812 (3) | C26—C27 | 1.380 (4) |
P2—C18 | 1.814 (3) | C26—H26 | 0.9500 |
O1—C5 | 1.290 (4) | C27—C28 | 1.398 (4) |
O1—H1 | 1.35 (4) | C27—H27 | 0.9500 |
O2—C22 | 1.284 (3) | C28—H28 | 0.9500 |
O2—H1 | 1.09 (4) | C29—C30 | 1.391 (4) |
N1—C5 | 1.348 (3) | C29—C34 | 1.396 (4) |
N1—C1 | 1.378 (3) | C30—C31 | 1.394 (4) |
N2—C22 | 1.350 (3) | C30—H30 | 0.9500 |
N2—C18 | 1.370 (3) | C31—C32 | 1.376 (5) |
C1—C2 | 1.361 (4) | C31—H31 | 0.9500 |
C2—C3 | 1.415 (4) | C32—C33 | 1.396 (5) |
C2—H2 | 0.9500 | C32—H32 | 0.9500 |
C3—C4 | 1.358 (5) | C33—C34 | 1.384 (5) |
C3—H3 | 0.9500 | C33—H33 | 0.9500 |
C4—C5 | 1.424 (4) | C34—H34 | 0.9500 |
C4—H4 | 0.9500 | C35—Cl3 | 1.758 (5) |
C6—C11 | 1.380 (4) | C35—Cl4 | 1.758 (5) |
C6—C7 | 1.394 (4) | C35—Cl2 | 1.763 (5) |
C7—C8 | 1.392 (4) | C35—H35 | 1.0000 |
C7—H7 | 0.9500 | C36—Cl7 | 1.792 (15) |
C8—C9 | 1.374 (5) | C36—Cl6 | 1.801 (14) |
C8—H8 | 0.9500 | C36—Cl5 | 1.805 (14) |
C9—C10 | 1.378 (5) | C36—H36 | 1.0000 |
C9—H9 | 0.9500 | C37—Cl10 | 1.764 (14) |
C10—C11 | 1.391 (4) | C37—Cl9 | 1.820 (15) |
C10—H10 | 0.9500 | C37—Cl8 | 1.835 (14) |
C11—H11 | 0.9500 | C37—H37 | 1.0000 |
C12—C13 | 1.390 (4) | C38—Cl13 | 1.762 (18) |
C12—C17 | 1.403 (4) | C38—Cl12 | 1.787 (18) |
C13—C14 | 1.387 (5) | C38—Cl11 | 1.808 (18) |
C13—H13 | 0.9500 | C38—H38 | 1.0000 |
C14—C15 | 1.388 (5) | C39—Cl16 | 1.76 (2) |
C14—H14 | 0.9500 | C39—Cl14 | 1.77 (2) |
C15—C16 | 1.377 (5) | C39—Cl15 | 1.79 (2) |
C15—H15 | 0.9500 | C39—H39 | 1.0000 |
C16—C17 | 1.384 (4) | C40—Cl19 | 1.779 (19) |
C16—H16 | 0.9500 | C40—Cl18 | 1.786 (19) |
C17—H17 | 0.9500 | C40—Cl17 | 1.788 (19) |
C18—C19 | 1.366 (4) | C40—H40 | 1.0000 |
N2—Ir—N1 | 111.23 (9) | C17—C16—H16 | 119.5 |
N2—Ir—P1 | 179.50 (7) | C16—C17—C12 | 119.3 (3) |
N1—Ir—P1 | 68.63 (6) | C16—C17—H17 | 120.4 |
N2—Ir—P2 | 68.51 (6) | C12—C17—H17 | 120.4 |
N1—Ir—P2 | 172.01 (7) | C19—C18—N2 | 124.2 (3) |
P1—Ir—P2 | 111.55 (2) | C19—C18—P2 | 134.0 (2) |
N2—Ir—Cl1B | 93.16 (18) | N2—C18—P2 | 101.66 (18) |
N1—Ir—Cl1B | 79.21 (17) | C18—C19—C20 | 117.0 (3) |
P1—Ir—Cl1B | 86.34 (17) | C18—C19—H19 | 121.5 |
P2—Ir—Cl1B | 92.81 (15) | C20—C19—H19 | 121.5 |
N2—Ir—Cl1A | 88.17 (6) | C21—C20—C19 | 119.7 (3) |
N1—Ir—Cl1A | 88.10 (7) | C21—C20—H20 | 120.2 |
P1—Ir—Cl1A | 92.31 (2) | C19—C20—H20 | 120.2 |
P2—Ir—Cl1A | 99.84 (3) | C20—C21—C22 | 121.3 (3) |
N2—Ir—H0A | 88.0 (14) | C20—C21—H21 | 119.4 |
N1—Ir—H0A | 86.5 (14) | C22—C21—H21 | 119.4 |
P1—Ir—H0A | 91.5 (14) | O2—C22—N2 | 121.6 (3) |
P2—Ir—H0A | 85.5 (14) | O2—C22—C21 | 120.1 (2) |
Cl1A—Ir—H0A | 171.8 (14) | N2—C22—C21 | 118.2 (3) |
N2—Ir—H0B | 91.23 (6) | C28—C23—C24 | 119.8 (3) |
N1—Ir—H0B | 93.19 (7) | C28—C23—P2 | 119.8 (2) |
P1—Ir—H0B | 89.255 (19) | C24—C23—P2 | 120.4 (2) |
P2—Ir—H0B | 94.80 (2) | C25—C24—C23 | 120.0 (3) |
Cl1B—Ir—H0B | 172.20 (15) | C25—C24—H24 | 120.0 |
C12—P1—C1 | 108.93 (13) | C23—C24—H24 | 120.0 |
C12—P1—C6 | 104.58 (13) | C24—C25—C26 | 120.2 (3) |
C1—P1—C6 | 108.91 (13) | C24—C25—H25 | 119.9 |
C12—P1—Ir | 122.23 (10) | C26—C25—H25 | 119.9 |
C1—P1—Ir | 86.89 (9) | C27—C26—C25 | 120.3 (3) |
C6—P1—Ir | 122.52 (9) | C27—C26—H26 | 119.8 |
C23—P2—C29 | 105.36 (13) | C25—C26—H26 | 119.8 |
C23—P2—C18 | 108.75 (13) | C26—C27—C28 | 120.1 (3) |
C29—P2—C18 | 107.54 (12) | C26—C27—H27 | 119.9 |
C23—P2—Ir | 127.04 (9) | C28—C27—H27 | 119.9 |
C29—P2—Ir | 117.89 (9) | C23—C28—C27 | 119.6 (3) |
C18—P2—Ir | 86.69 (9) | C23—C28—H28 | 120.2 |
C5—O1—H1 | 123.9 (17) | C27—C28—H28 | 120.2 |
C22—O2—H1 | 123 (2) | C30—C29—C34 | 119.5 (3) |
C5—N1—C1 | 119.5 (2) | C30—C29—P2 | 120.4 (2) |
C5—N1—Ir | 137.5 (2) | C34—C29—P2 | 119.7 (2) |
C1—N1—Ir | 102.59 (17) | C29—C30—C31 | 120.2 (3) |
C22—N2—C18 | 119.7 (2) | C29—C30—H30 | 119.9 |
C22—N2—Ir | 136.91 (19) | C31—C30—H30 | 119.9 |
C18—N2—Ir | 103.04 (16) | C32—C31—C30 | 120.1 (3) |
C2—C1—N1 | 124.1 (3) | C32—C31—H31 | 119.9 |
C2—C1—P1 | 134.0 (2) | C30—C31—H31 | 119.9 |
N1—C1—P1 | 101.76 (18) | C31—C32—C33 | 119.9 (3) |
C1—C2—C3 | 116.5 (3) | C31—C32—H32 | 120.0 |
C1—C2—H2 | 121.7 | C33—C32—H32 | 120.0 |
C3—C2—H2 | 121.7 | C34—C33—C32 | 120.2 (3) |
C4—C3—C2 | 120.2 (3) | C34—C33—H33 | 119.9 |
C4—C3—H3 | 119.9 | C32—C33—H33 | 119.9 |
C2—C3—H3 | 119.9 | C33—C34—C29 | 120.0 (3) |
C3—C4—C5 | 121.2 (3) | C33—C34—H34 | 120.0 |
C3—C4—H4 | 119.4 | C29—C34—H34 | 120.0 |
C5—C4—H4 | 119.4 | Cl3—C35—Cl4 | 110.2 (2) |
O1—C5—N1 | 122.0 (3) | Cl3—C35—Cl2 | 110.7 (3) |
O1—C5—C4 | 119.6 (3) | Cl4—C35—Cl2 | 110.1 (3) |
N1—C5—C4 | 118.4 (3) | Cl3—C35—H35 | 108.6 |
C11—C6—C7 | 119.6 (3) | Cl4—C35—H35 | 108.6 |
C11—C6—P1 | 122.3 (2) | Cl2—C35—H35 | 108.6 |
C7—C6—P1 | 118.2 (2) | Cl7—C36—Cl6 | 102.9 (9) |
C8—C7—C6 | 119.7 (3) | Cl7—C36—Cl5 | 112.5 (11) |
C8—C7—H7 | 120.1 | Cl6—C36—Cl5 | 105.4 (8) |
C6—C7—H7 | 120.1 | Cl7—C36—H36 | 111.8 |
C9—C8—C7 | 120.5 (3) | Cl6—C36—H36 | 111.8 |
C9—C8—H8 | 119.7 | Cl5—C36—H36 | 111.8 |
C7—C8—H8 | 119.7 | Cl10—C37—Cl9 | 104.5 (9) |
C8—C9—C10 | 119.6 (3) | Cl10—C37—Cl8 | 111.3 (9) |
C8—C9—H9 | 120.2 | Cl9—C37—Cl8 | 98.6 (8) |
C10—C9—H9 | 120.2 | Cl10—C37—H37 | 113.7 |
C9—C10—C11 | 120.6 (3) | Cl9—C37—H37 | 113.7 |
C9—C10—H10 | 119.7 | Cl8—C37—H37 | 113.7 |
C11—C10—H10 | 119.7 | Cl13—C38—Cl12 | 100.9 (11) |
C6—C11—C10 | 119.9 (3) | Cl13—C38—Cl11 | 108.0 (12) |
C6—C11—H11 | 120.0 | Cl12—C38—Cl11 | 113.4 (13) |
C10—C11—H11 | 120.0 | Cl13—C38—H38 | 111.4 |
C13—C12—C17 | 119.8 (3) | Cl12—C38—H38 | 111.4 |
C13—C12—P1 | 120.0 (2) | Cl11—C38—H38 | 111.4 |
C17—C12—P1 | 120.2 (2) | Cl16—C39—Cl14 | 105.1 (13) |
C14—C13—C12 | 120.0 (3) | Cl16—C39—Cl15 | 107.4 (13) |
C14—C13—H13 | 120.0 | Cl14—C39—Cl15 | 111.9 (14) |
C12—C13—H13 | 120.0 | Cl16—C39—H39 | 110.7 |
C13—C14—C15 | 120.2 (3) | Cl14—C39—H39 | 110.7 |
C13—C14—H14 | 119.9 | Cl15—C39—H39 | 110.7 |
C15—C14—H14 | 119.9 | Cl19—C40—Cl18 | 96.7 (10) |
C16—C15—C14 | 119.8 (3) | Cl19—C40—Cl17 | 105.0 (12) |
C16—C15—H15 | 120.1 | Cl18—C40—Cl17 | 116.8 (14) |
C14—C15—H15 | 120.1 | Cl19—C40—H40 | 112.3 |
C15—C16—C17 | 121.0 (3) | Cl18—C40—H40 | 112.3 |
C15—C16—H16 | 119.5 | Cl17—C40—H40 | 112.3 |
N2—Ir—P1—C12 | −39 (8) | C12—P1—C6—C7 | −64.5 (3) |
N1—Ir—P1—C12 | −112.53 (13) | C1—P1—C6—C7 | 179.2 (2) |
P2—Ir—P1—C12 | 58.89 (11) | Ir—P1—C6—C7 | 80.6 (3) |
Cl1B—Ir—P1—C12 | −32.70 (19) | C11—C6—C7—C8 | −0.2 (5) |
Cl1A—Ir—P1—C12 | 160.41 (11) | P1—C6—C7—C8 | −179.3 (3) |
N2—Ir—P1—C1 | 72 (8) | C6—C7—C8—C9 | −0.5 (5) |
N1—Ir—P1—C1 | −2.05 (12) | C7—C8—C9—C10 | 0.2 (5) |
P2—Ir—P1—C1 | 169.36 (9) | C8—C9—C10—C11 | 0.7 (5) |
Cl1B—Ir—P1—C1 | 77.78 (19) | C7—C6—C11—C10 | 1.1 (5) |
Cl1A—Ir—P1—C1 | −89.11 (10) | P1—C6—C11—C10 | −179.8 (3) |
N2—Ir—P1—C6 | −178 (100) | C9—C10—C11—C6 | −1.4 (5) |
N1—Ir—P1—C6 | 108.45 (14) | C1—P1—C12—C13 | −108.0 (3) |
P2—Ir—P1—C6 | −80.13 (12) | C6—P1—C12—C13 | 135.7 (3) |
Cl1B—Ir—P1—C6 | −171.7 (2) | Ir—P1—C12—C13 | −9.5 (3) |
Cl1A—Ir—P1—C6 | 21.40 (12) | C1—P1—C12—C17 | 70.7 (3) |
N2—Ir—P2—C23 | −112.83 (13) | C6—P1—C12—C17 | −45.6 (3) |
N1—Ir—P2—C23 | 157.5 (5) | Ir—P1—C12—C17 | 169.23 (18) |
P1—Ir—P2—C23 | 67.70 (12) | C17—C12—C13—C14 | 0.9 (5) |
Cl1B—Ir—P2—C23 | 154.9 (2) | P1—C12—C13—C14 | 179.6 (3) |
Cl1A—Ir—P2—C23 | −28.75 (12) | C12—C13—C14—C15 | −0.5 (6) |
N2—Ir—P2—C29 | 106.37 (12) | C13—C14—C15—C16 | −0.4 (6) |
N1—Ir—P2—C29 | 16.7 (5) | C14—C15—C16—C17 | 0.9 (5) |
P1—Ir—P2—C29 | −73.10 (11) | C15—C16—C17—C12 | −0.6 (5) |
Cl1B—Ir—P2—C29 | 14.1 (2) | C13—C12—C17—C16 | −0.3 (4) |
Cl1A—Ir—P2—C29 | −169.55 (10) | P1—C12—C17—C16 | −179.0 (2) |
N2—Ir—P2—C18 | −1.75 (11) | C22—N2—C18—C19 | −0.9 (4) |
N1—Ir—P2—C18 | −91.5 (5) | Ir—N2—C18—C19 | 173.1 (2) |
P1—Ir—P2—C18 | 178.78 (9) | C22—N2—C18—P2 | −176.8 (2) |
Cl1B—Ir—P2—C18 | −94.0 (2) | Ir—N2—C18—P2 | −2.80 (17) |
Cl1A—Ir—P2—C18 | 82.33 (9) | C23—P2—C18—C19 | −44.5 (3) |
N2—Ir—N1—C5 | −4.5 (3) | C29—P2—C18—C19 | 69.1 (3) |
P1—Ir—N1—C5 | 175.0 (3) | Ir—P2—C18—C19 | −172.7 (3) |
P2—Ir—N1—C5 | 82.1 (6) | C23—P2—C18—N2 | 130.76 (18) |
Cl1B—Ir—N1—C5 | 84.7 (3) | C29—P2—C18—N2 | −115.62 (18) |
Cl1A—Ir—N1—C5 | −91.8 (3) | Ir—P2—C18—N2 | 2.62 (16) |
N2—Ir—N1—C1 | −176.72 (17) | N2—C18—C19—C20 | 0.2 (4) |
P1—Ir—N1—C1 | 2.76 (16) | P2—C18—C19—C20 | 174.6 (2) |
P2—Ir—N1—C1 | −90.1 (5) | C18—C19—C20—C21 | 0.5 (4) |
Cl1B—Ir—N1—C1 | −87.5 (2) | C19—C20—C21—C22 | −0.4 (4) |
Cl1A—Ir—N1—C1 | 95.98 (17) | C18—N2—C22—O2 | −179.3 (3) |
N1—Ir—N2—C22 | −13.8 (3) | Ir—N2—C22—O2 | 9.3 (4) |
P1—Ir—N2—C22 | −88 (8) | C18—N2—C22—C21 | 0.9 (4) |
P2—Ir—N2—C22 | 174.7 (3) | Ir—N2—C22—C21 | −170.5 (2) |
Cl1B—Ir—N2—C22 | −93.5 (3) | C20—C21—C22—O2 | 179.9 (3) |
Cl1A—Ir—N2—C22 | 73.4 (3) | C20—C21—C22—N2 | −0.3 (4) |
N1—Ir—N2—C18 | 173.80 (16) | C29—P2—C23—C28 | 140.3 (2) |
P1—Ir—N2—C18 | 100 (8) | C18—P2—C23—C28 | −104.6 (2) |
P2—Ir—N2—C18 | 2.37 (15) | Ir—P2—C23—C28 | −4.3 (3) |
Cl1B—Ir—N2—C18 | 94.2 (2) | C29—P2—C23—C24 | −42.4 (3) |
Cl1A—Ir—N2—C18 | −98.95 (16) | C18—P2—C23—C24 | 72.6 (3) |
C5—N1—C1—C2 | −0.3 (5) | Ir—P2—C23—C24 | 173.0 (2) |
Ir—N1—C1—C2 | 173.7 (3) | C28—C23—C24—C25 | 0.3 (5) |
C5—N1—C1—P1 | −177.2 (2) | P2—C23—C24—C25 | −176.9 (3) |
Ir—N1—C1—P1 | −3.26 (18) | C23—C24—C25—C26 | 0.4 (6) |
C12—P1—C1—C2 | −50.3 (4) | C24—C25—C26—C27 | −0.7 (6) |
C6—P1—C1—C2 | 63.2 (4) | C25—C26—C27—C28 | 0.3 (5) |
Ir—P1—C1—C2 | −173.4 (3) | C24—C23—C28—C27 | −0.8 (4) |
C12—P1—C1—N1 | 126.17 (19) | P2—C23—C28—C27 | 176.5 (2) |
C6—P1—C1—N1 | −120.33 (19) | C26—C27—C28—C23 | 0.5 (5) |
Ir—P1—C1—N1 | 3.07 (17) | C23—P2—C29—C30 | −39.5 (3) |
N1—C1—C2—C3 | 0.3 (5) | C18—P2—C29—C30 | −155.4 (2) |
P1—C1—C2—C3 | 176.1 (3) | Ir—P2—C29—C30 | 109.0 (2) |
C1—C2—C3—C4 | 0.0 (5) | C23—P2—C29—C34 | 147.7 (2) |
C2—C3—C4—C5 | −0.2 (6) | C18—P2—C29—C34 | 31.9 (3) |
C1—N1—C5—O1 | −179.4 (3) | Ir—P2—C29—C34 | −63.8 (3) |
Ir—N1—C5—O1 | 9.4 (5) | C34—C29—C30—C31 | −1.6 (5) |
C1—N1—C5—C4 | 0.0 (4) | P2—C29—C30—C31 | −174.4 (3) |
Ir—N1—C5—C4 | −171.2 (2) | C29—C30—C31—C32 | 0.1 (5) |
C3—C4—C5—O1 | 179.6 (3) | C30—C31—C32—C33 | 1.5 (6) |
C3—C4—C5—N1 | 0.2 (5) | C31—C32—C33—C34 | −1.6 (6) |
C12—P1—C6—C11 | 116.5 (3) | C32—C33—C34—C29 | 0.1 (6) |
C1—P1—C6—C11 | 0.2 (3) | C30—C29—C34—C33 | 1.5 (5) |
Ir—P1—C6—C11 | −98.5 (3) | P2—C29—C34—C33 | 174.3 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H1···O1 | 1.09 (4) | 1.35 (4) | 2.398 (3) | 158 (4) |
C28—H28···Cl1A | 0.95 | 2.75 | 3.502 (3) | 137 |