Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806031680/bt2165sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806031680/bt2165Isup2.hkl |
CCDC reference: 620694
Key indicators
- Single-crystal X-ray study
- T = 133 K
- Mean (C-C) = 0.004 Å
- Disorder in solvent or counterion
- R factor = 0.026
- wR factor = 0.068
- Data-to-parameter ratio = 22.1
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT221_ALERT_4_B Large Solvent/Anion Cl Ueq(max)/Ueq(min) ... 4.86 Ratio PLAT221_ALERT_4_B Large Solvent/Anion Cl Ueq(max)/Ueq(min) ... 4.49 Ratio PLAT432_ALERT_2_B Short Inter X...Y Contact Cl3' .. C45' .. 2.99 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.94 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C44 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C44' PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C45' PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT432_ALERT_2_C Short Inter X...Y Contact Cl3 .. C24 .. 3.24 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C27 .. Cl4' .. 3.16 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H45B .. N7 .. 2.70 Ang.
Alert level G 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 0.936 Tmax scaled 0.545 Tmin scaled 0.489
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 1 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: Cooperation between group leaders WWDM, WK. Compound made by SA, HHJ. Structure determined by CD. Structure checked and paper written by PGJ. |
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXL97.
[Ir(C15H10FN2)2(C13H9N4)]·2CH2Cl2 | F(000) = 2088 |
Mr = 1057.79 | Dx = 1.711 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 19.1184 (14) Å | Cell parameters from 8722 reflections |
b = 12.5390 (8) Å | θ = 2–30° |
c = 18.2869 (12) Å | µ = 3.57 mm−1 |
β = 110.521 (4)° | T = 133 K |
V = 4105.7 (5) Å3 | Prism, red |
Z = 4 | 0.24 × 0.18 × 0.17 mm |
Bruker SMART 1000 CCD diffractometer | 12496 independent reflections |
Radiation source: fine-focus sealed tube | 10326 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.035 |
Detector resolution: 8.192 pixels mm-1 | θmax = 30.5°, θmin = 1.1° |
φ and ω scans | h = −27→27 |
Absorption correction: multi-scan (SADABS; Bruker, 1998) | k = −17→17 |
Tmin = 0.523, Tmax = 0.582 | l = −25→26 |
85935 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)] = 0.026 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.068 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0282P)2 + 7.1619P] where P = (Fo2 + 2Fc2)/3 |
12496 reflections | (Δ/σ)max = 0.002 |
566 parameters | Δρmax = 1.29 e Å−3 |
118 restraints | Δρmin = −1.18 e Å−3 |
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. Calculations of planes: ============================================================================= 1. Chelate rings Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) - 5.7634 (0.0170) x - 5.1454 (0.0109) y + 16.6726 (0.0071) z = 3.8315 (0.0098) * 0.0641 (0.0010) Ir * -0.0808 (0.0014) N3 * -0.0628 (0.0015) C16 * 0.0240 (0.0017) C21 * 0.0555 (0.0017) C22 Rms deviation of fitted atoms = 0.0604 16.3955 (0.0110) x + 0.3774 (0.0113) y + 3.2966 (0.0197) z = 5.6147 (0.0087) Angle to previous plane (with approximate e.s.d.) = 80.15 (0.08) * 0.0082 (0.0010) Ir * -0.0125 (0.0016) N5 * 0.0015 (0.0020) C35 * 0.0102 (0.0020) C36 * -0.0074 (0.0016) N8 Rms deviation of fitted atoms = 0.0088 2.0921 (0.0154) x + 11.7979 (0.0049) y + 4.7883 (0.0167) z = 7.7712 (0.0063) Angle to previous plane (with approximate e.s.d.) = 73.34 (0.08) * -0.0885 (0.0010) Ir * 0.0755 (0.0015) C1 * -0.0121 (0.0017) C6 * -0.0994 (0.0016) C7 * 0.1245 (0.0014) N1 Rms deviation of fitted atoms = 0.0884 ============================================================================= 2. Intraligand planes Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 6.2721 (0.0131) x + 11.7265 (0.0032) y + 0.1796 (0.0083) z = 7.2262 (0.0041) * 0.0875 (0.0022) C7 * 0.0470 (0.0026) C8 * -0.0355 (0.0025) C9 * -0.0072 (0.0026) C10 * -0.0010 (0.0027) C11 * -0.0001 (0.0027) C12 * 0.0299 (0.0025) C13 * 0.0033 (0.0024) C14 * -0.0443 (0.0024) C15 * -0.0695 (0.0019) N1 * -0.0138 (0.0024) N2 * 0.0037 (0.0019) F1 Rms deviation of fitted atoms = 0.0399 3.1308 (0.0217) x + 11.1247 (0.0066) y + 6.3373 (0.0193) z = 8.3262 (0.0032) Angle to previous plane (with approximate e.s.d.) = 19.79 (0.08) * 0.0077 (0.0018) C1 * -0.0055 (0.0019) C2 * -0.0014 (0.0020) C3 * 0.0062 (0.0021) C4 * -0.0037 (0.0020) C5 * -0.0032 (0.0019) C6 Rms deviation of fitted atoms = 0.0051 - 5.1828 (0.0148) x - 7.5689 (0.0051) y + 14.5786 (0.0058) z = 1.8082 (0.0040) Angle to previous plane (with approximate e.s.d.) = 75.13 (0.06) * -0.0940 (0.0023) C22 * -0.0322 (0.0028) C23 * -0.0214 (0.0027) C24 * 0.0485 (0.0031) C25 * 0.0414 (0.0035) C26 * -0.0017 (0.0035) C27 * -0.0365 (0.0030) C28 * -0.0057 (0.0025) C29 * 0.0555 (0.0026) C30 * 0.0568 (0.0020) N3 * 0.0457 (0.0028) N4 * -0.0563 (0.0025) F2 Rms deviation of fitted atoms = 0.0477 - 4.3252 (0.0233) x - 4.6047 (0.0142) y + 16.9017 (0.0086) z = 4.5375 (0.0137) Angle to previous plane (with approximate e.s.d.) = 16.38 (0.11) * 0.0003 (0.0019) C16 * -0.0052 (0.0021) C17 * 0.0045 (0.0023) C18 * 0.0011 (0.0024) C19 * -0.0058 (0.0022) C20 * 0.0051 (0.0020) C21 Rms deviation of fitted atoms = 0.0043 16.2985 (0.0055) x + 0.7370 (0.0121) y + 3.4307 (0.0107) z = 5.7554 (0.0033) Angle to previous plane (with approximate e.s.d.) = 75.28 (0.08) * 0.0010 (0.0023) C31 * -0.0126 (0.0028) C32 * 0.0096 (0.0031) C33 * -0.0020 (0.0033) C34 * -0.0017 (0.0030) C35 * -0.0199 (0.0029) C36 * 0.0183 (0.0025) C37 * -0.0266 (0.0021) N5 * 0.0094 (0.0021) N6 * -0.0039 (0.0026) N7 * 0.0285 (0.0021) N8 Rms deviation of fitted atoms = 0.0154 12.4983 (0.0215) x - 2.5546 (0.0169) y + 8.2908 (0.0235) z = 6.4568 (0.0022) Angle to previous plane (with approximate e.s.d.) = 22.50 (0.14) * -0.0109 (0.0023) C38 * 0.0082 (0.0025) C39 * 0.0022 (0.0026) C40 * -0.0099 (0.0024) C41 * 0.0072 (0.0024) C42 * 0.0033 (0.0024) C43 Rms deviation of fitted atoms = 0.0077 |
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 | 0.242863 (5) | 0.425882 (7) | 0.449041 (5) | 0.01637 (3) | |
C1 | 0.25473 (15) | 0.4774 (2) | 0.35122 (15) | 0.0199 (5) | |
N1 | 0.35731 (13) | 0.41187 (17) | 0.47805 (13) | 0.0191 (4) | |
F1 | 0.56223 (11) | 0.30412 (17) | 0.76450 (10) | 0.0381 (4) | |
C2 | 0.20026 (17) | 0.5276 (2) | 0.28794 (16) | 0.0235 (5) | |
H2 | 0.1518 | 0.5391 | 0.2898 | 0.028* | |
N2 | 0.50040 (14) | 0.3399 (2) | 0.49171 (15) | 0.0265 (5) | |
F2 | −0.08695 (13) | 0.2107 (2) | 0.19864 (15) | 0.0602 (7) | |
C3 | 0.21576 (18) | 0.5606 (2) | 0.22301 (16) | 0.0266 (6) | |
H3 | 0.1781 | 0.5948 | 0.1811 | 0.032* | |
N3 | 0.12991 (13) | 0.45475 (17) | 0.41021 (13) | 0.0194 (4) | |
C4 | 0.28585 (18) | 0.5440 (2) | 0.21870 (17) | 0.0281 (6) | |
H4 | 0.2963 | 0.5674 | 0.1742 | 0.034* | |
N4 | −0.02205 (15) | 0.4975 (2) | 0.37761 (17) | 0.0341 (6) | |
C5 | 0.34065 (17) | 0.4931 (2) | 0.27930 (16) | 0.0260 (6) | |
H5 | 0.3885 | 0.4809 | 0.2760 | 0.031* | |
N5 | 0.24953 (13) | 0.25965 (18) | 0.42861 (13) | 0.0213 (4) | |
C6 | 0.32557 (15) | 0.4597 (2) | 0.34552 (15) | 0.0209 (5) | |
N6 | 0.26584 (14) | 0.19910 (18) | 0.37466 (14) | 0.0227 (5) | |
C7 | 0.38048 (15) | 0.4138 (2) | 0.41639 (15) | 0.0203 (5) | |
N7 | 0.25044 (17) | 0.09035 (19) | 0.46731 (16) | 0.0303 (6) | |
C8 | 0.45298 (16) | 0.3715 (2) | 0.42408 (16) | 0.0239 (5) | |
N8 | 0.22373 (13) | 0.34703 (18) | 0.54848 (13) | 0.0210 (4) | |
C9 | 0.47778 (19) | 0.3522 (3) | 0.35597 (18) | 0.0338 (7) | |
H9A | 0.4944 | 0.4196 | 0.3403 | 0.041* | |
H9B | 0.4360 | 0.3235 | 0.3122 | 0.041* | |
H9C | 0.5191 | 0.3010 | 0.3709 | 0.041* | |
C10 | 0.48029 (15) | 0.3502 (2) | 0.55609 (16) | 0.0224 (5) | |
C11 | 0.53283 (17) | 0.3215 (2) | 0.62936 (17) | 0.0272 (6) | |
H11 | 0.5809 | 0.2960 | 0.6337 | 0.033* | |
C12 | 0.51300 (17) | 0.3312 (2) | 0.69364 (17) | 0.0275 (6) | |
C13 | 0.44384 (16) | 0.3708 (2) | 0.69040 (16) | 0.0256 (6) | |
H13 | 0.4328 | 0.3793 | 0.7369 | 0.031* | |
C14 | 0.39160 (16) | 0.3976 (2) | 0.61896 (16) | 0.0234 (5) | |
H14 | 0.3442 | 0.4242 | 0.6160 | 0.028* | |
C15 | 0.40858 (15) | 0.3855 (2) | 0.55027 (15) | 0.0197 (5) | |
C16 | 0.24122 (15) | 0.5747 (2) | 0.48677 (14) | 0.0197 (5) | |
C17 | 0.30343 (16) | 0.6409 (2) | 0.52041 (16) | 0.0247 (5) | |
H17 | 0.3517 | 0.6156 | 0.5252 | 0.030* | |
C18 | 0.29602 (18) | 0.7425 (2) | 0.54676 (19) | 0.0318 (7) | |
H18 | 0.3390 | 0.7855 | 0.5700 | 0.038* | |
C19 | 0.22578 (19) | 0.7814 (3) | 0.53918 (19) | 0.0334 (7) | |
H19 | 0.2209 | 0.8511 | 0.5571 | 0.040* | |
C20 | 0.16310 (18) | 0.7193 (2) | 0.50583 (18) | 0.0297 (6) | |
H20 | 0.1152 | 0.7467 | 0.5003 | 0.036* | |
C21 | 0.17006 (15) | 0.6153 (2) | 0.47991 (15) | 0.0210 (5) | |
C22 | 0.10840 (15) | 0.5437 (2) | 0.43841 (15) | 0.0204 (5) | |
C23 | 0.02988 (16) | 0.5605 (2) | 0.42347 (18) | 0.0263 (6) | |
C24 | 0.00087 (19) | 0.6496 (3) | 0.4601 (2) | 0.0370 (7) | |
H24A | 0.0025 | 0.7167 | 0.4333 | 0.044* | |
H24B | 0.0320 | 0.6558 | 0.5154 | 0.044* | |
H24C | −0.0508 | 0.6342 | 0.4555 | 0.044* | |
C25 | −0.00028 (17) | 0.4142 (2) | 0.34233 (18) | 0.0297 (6) | |
C26 | −0.05647 (19) | 0.3509 (3) | 0.2890 (2) | 0.0413 (8) | |
H26 | −0.1079 | 0.3641 | 0.2792 | 0.050* | |
C27 | −0.0344 (2) | 0.2707 (3) | 0.2522 (2) | 0.0407 (8) | |
C28 | 0.03977 (19) | 0.2475 (3) | 0.2642 (2) | 0.0352 (7) | |
H28 | 0.0524 | 0.1911 | 0.2363 | 0.042* | |
C29 | 0.09489 (17) | 0.3076 (2) | 0.31705 (17) | 0.0264 (6) | |
H29 | 0.1459 | 0.2925 | 0.3260 | 0.032* | |
C30 | 0.07581 (16) | 0.3910 (2) | 0.35780 (16) | 0.0229 (5) | |
C31 | 0.20764 (16) | 0.3950 (2) | 0.60660 (16) | 0.0247 (5) | |
H31 | 0.2037 | 0.4705 | 0.6062 | 0.030* | |
C32 | 0.19666 (18) | 0.3386 (3) | 0.66694 (18) | 0.0310 (6) | |
H32 | 0.1851 | 0.3750 | 0.7069 | 0.037* | |
C33 | 0.2027 (2) | 0.2286 (3) | 0.6682 (2) | 0.0398 (8) | |
H33 | 0.1972 | 0.1884 | 0.7098 | 0.048* | |
C34 | 0.2171 (2) | 0.1780 (3) | 0.6074 (2) | 0.0393 (8) | |
H34 | 0.2203 | 0.1025 | 0.6062 | 0.047* | |
C35 | 0.22677 (17) | 0.2390 (2) | 0.54845 (16) | 0.0254 (6) | |
C36 | 0.24164 (17) | 0.1930 (2) | 0.48243 (17) | 0.0252 (6) | |
C37 | 0.26550 (17) | 0.0988 (2) | 0.40041 (17) | 0.0247 (5) | |
C38 | 0.27939 (17) | 0.0057 (2) | 0.35805 (17) | 0.0254 (6) | |
C39 | 0.3177 (2) | 0.0177 (2) | 0.3063 (2) | 0.0337 (7) | |
H39 | 0.3371 | 0.0855 | 0.3000 | 0.040* | |
C40 | 0.3274 (2) | −0.0696 (3) | 0.2640 (2) | 0.0374 (7) | |
H40 | 0.3532 | −0.0611 | 0.2284 | 0.045* | |
C41 | 0.30002 (19) | −0.1688 (2) | 0.2733 (2) | 0.0335 (7) | |
H41 | 0.3061 | −0.2279 | 0.2436 | 0.040* | |
C42 | 0.2637 (2) | −0.1813 (2) | 0.3263 (2) | 0.0359 (7) | |
H42 | 0.2459 | −0.2497 | 0.3338 | 0.043* | |
C43 | 0.25304 (19) | −0.0950 (2) | 0.36846 (18) | 0.0327 (7) | |
H43 | 0.2278 | −0.1042 | 0.4045 | 0.039* | |
C44 | 0.44092 (19) | 0.4616 (2) | 0.06499 (18) | 0.108 (4) | 0.686 (5) |
H44A | 0.4783 | 0.4141 | 0.0558 | 0.130* | 0.686 (5) |
H44B | 0.3933 | 0.4516 | 0.0210 | 0.130* | 0.686 (5) |
Cl1 | 0.46900 (14) | 0.58917 (16) | 0.06311 (16) | 0.0800 (9) | 0.686 (5) |
Cl2 | 0.4283 (2) | 0.4213 (2) | 0.14871 (17) | 0.0973 (11) | 0.686 (5) |
C44' | 0.443 (2) | 0.525 (2) | 0.0592 (19) | 0.141 (9)* | 0.314 (5) |
H44C | 0.3912 | 0.5426 | 0.0251 | 0.169* | 0.314 (5) |
H44D | 0.4708 | 0.5917 | 0.0796 | 0.169* | 0.314 (5) |
Cl1' | 0.4879 (17) | 0.4460 (18) | 0.0124 (17) | 0.389 (13)* | 0.314 (5) |
Cl2' | 0.4451 (15) | 0.4380 (18) | 0.1331 (14) | 0.313 (10)* | 0.314 (5) |
C45 | 0.0655 (5) | 0.0275 (8) | 0.4259 (8) | 0.093 (4) | 0.647 (6) |
H45A | 0.0895 | −0.0180 | 0.4723 | 0.112* | 0.647 (6) |
H45B | 0.1034 | 0.0443 | 0.4020 | 0.112* | 0.647 (6) |
Cl3 | 0.03510 (18) | 0.14200 (16) | 0.45394 (16) | 0.0856 (11) | 0.647 (6) |
Cl4 | −0.0081 (3) | −0.0414 (3) | 0.35923 (19) | 0.1223 (15) | 0.647 (6) |
C45' | 0.0637 (17) | 0.023 (3) | 0.4586 (14) | 0.138 (9)* | 0.353 (6) |
H45C | 0.0660 | −0.0227 | 0.5034 | 0.165* | 0.353 (6) |
H45D | 0.1108 | 0.0640 | 0.4710 | 0.165* | 0.353 (6) |
Cl3' | −0.0127 (16) | 0.1048 (19) | 0.4315 (15) | 0.384 (12)* | 0.353 (6) |
Cl4' | 0.0430 (7) | −0.0496 (8) | 0.3718 (6) | 0.147 (3)* | 0.353 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ir | 0.01553 (5) | 0.01617 (5) | 0.01620 (5) | −0.00066 (3) | 0.00406 (3) | −0.00019 (3) |
C1 | 0.0232 (14) | 0.0152 (11) | 0.0198 (11) | −0.0028 (9) | 0.0056 (10) | −0.0028 (9) |
N1 | 0.0199 (11) | 0.0182 (10) | 0.0187 (10) | 0.0003 (8) | 0.0061 (8) | −0.0003 (8) |
F1 | 0.0265 (10) | 0.0570 (12) | 0.0263 (9) | 0.0086 (9) | 0.0038 (7) | 0.0129 (8) |
C2 | 0.0251 (15) | 0.0214 (12) | 0.0218 (12) | −0.0003 (10) | 0.0056 (10) | 0.0000 (10) |
N2 | 0.0227 (13) | 0.0308 (12) | 0.0271 (12) | 0.0028 (9) | 0.0103 (10) | −0.0007 (10) |
F2 | 0.0349 (13) | 0.0675 (16) | 0.0676 (16) | −0.0217 (11) | 0.0048 (11) | −0.0359 (13) |
C3 | 0.0305 (16) | 0.0248 (14) | 0.0209 (12) | 0.0001 (11) | 0.0047 (11) | 0.0030 (10) |
N3 | 0.0195 (11) | 0.0185 (10) | 0.0185 (10) | −0.0016 (8) | 0.0045 (8) | −0.0006 (8) |
C4 | 0.0352 (17) | 0.0276 (14) | 0.0214 (13) | −0.0048 (12) | 0.0097 (12) | 0.0026 (11) |
N4 | 0.0206 (13) | 0.0362 (14) | 0.0412 (15) | −0.0004 (10) | 0.0056 (11) | −0.0072 (12) |
C5 | 0.0282 (16) | 0.0272 (14) | 0.0246 (13) | −0.0039 (11) | 0.0118 (11) | 0.0004 (11) |
N5 | 0.0233 (12) | 0.0212 (11) | 0.0198 (10) | −0.0003 (8) | 0.0082 (9) | 0.0005 (8) |
C6 | 0.0216 (14) | 0.0193 (11) | 0.0207 (12) | −0.0040 (9) | 0.0061 (10) | −0.0016 (9) |
N6 | 0.0252 (13) | 0.0195 (11) | 0.0245 (11) | 0.0001 (8) | 0.0101 (9) | −0.0009 (8) |
C7 | 0.0208 (13) | 0.0196 (12) | 0.0212 (12) | −0.0034 (9) | 0.0081 (10) | −0.0027 (9) |
N7 | 0.0454 (17) | 0.0180 (11) | 0.0311 (13) | 0.0022 (10) | 0.0177 (12) | 0.0043 (9) |
C8 | 0.0226 (14) | 0.0241 (13) | 0.0269 (13) | −0.0009 (10) | 0.0112 (11) | −0.0009 (10) |
N8 | 0.0177 (11) | 0.0241 (11) | 0.0202 (10) | −0.0004 (8) | 0.0053 (8) | 0.0007 (8) |
C9 | 0.0309 (17) | 0.0462 (19) | 0.0284 (15) | 0.0053 (14) | 0.0154 (13) | −0.0006 (13) |
C10 | 0.0185 (13) | 0.0231 (12) | 0.0252 (13) | 0.0006 (10) | 0.0073 (10) | 0.0004 (10) |
C11 | 0.0186 (14) | 0.0325 (15) | 0.0293 (14) | 0.0039 (11) | 0.0067 (11) | 0.0044 (11) |
C12 | 0.0206 (14) | 0.0334 (15) | 0.0240 (13) | 0.0004 (11) | 0.0023 (11) | 0.0069 (11) |
C13 | 0.0241 (15) | 0.0311 (14) | 0.0213 (12) | −0.0007 (11) | 0.0074 (10) | 0.0021 (11) |
C14 | 0.0199 (14) | 0.0273 (13) | 0.0217 (12) | 0.0000 (10) | 0.0056 (10) | 0.0001 (10) |
C15 | 0.0181 (13) | 0.0187 (11) | 0.0206 (12) | 0.0001 (9) | 0.0048 (9) | 0.0003 (9) |
C16 | 0.0188 (13) | 0.0213 (12) | 0.0164 (11) | −0.0004 (9) | 0.0031 (9) | 0.0017 (9) |
C17 | 0.0189 (14) | 0.0250 (13) | 0.0270 (13) | −0.0021 (10) | 0.0043 (10) | −0.0026 (10) |
C18 | 0.0279 (16) | 0.0273 (15) | 0.0346 (15) | −0.0061 (11) | 0.0039 (12) | −0.0093 (12) |
C19 | 0.0350 (18) | 0.0245 (14) | 0.0367 (16) | −0.0011 (12) | 0.0078 (13) | −0.0110 (12) |
C20 | 0.0270 (16) | 0.0258 (14) | 0.0350 (15) | 0.0025 (11) | 0.0095 (12) | −0.0083 (12) |
C21 | 0.0210 (14) | 0.0203 (12) | 0.0194 (11) | −0.0011 (10) | 0.0042 (10) | −0.0021 (9) |
C22 | 0.0178 (13) | 0.0221 (12) | 0.0193 (11) | 0.0016 (9) | 0.0041 (9) | 0.0006 (9) |
C23 | 0.0188 (14) | 0.0273 (14) | 0.0302 (14) | 0.0018 (10) | 0.0055 (11) | 0.0000 (11) |
C24 | 0.0223 (16) | 0.0383 (17) | 0.050 (2) | 0.0047 (13) | 0.0125 (14) | −0.0102 (15) |
C25 | 0.0201 (14) | 0.0325 (15) | 0.0321 (15) | −0.0040 (11) | 0.0036 (11) | −0.0034 (12) |
C26 | 0.0207 (16) | 0.050 (2) | 0.047 (2) | −0.0098 (14) | 0.0040 (14) | −0.0107 (16) |
C27 | 0.0304 (18) | 0.0422 (19) | 0.0429 (18) | −0.0146 (14) | 0.0047 (14) | −0.0179 (15) |
C28 | 0.0330 (18) | 0.0334 (16) | 0.0354 (16) | −0.0084 (13) | 0.0072 (13) | −0.0102 (13) |
C29 | 0.0239 (15) | 0.0266 (14) | 0.0257 (13) | −0.0030 (11) | 0.0051 (11) | −0.0043 (11) |
C30 | 0.0186 (14) | 0.0245 (12) | 0.0217 (12) | −0.0038 (10) | 0.0021 (10) | −0.0008 (10) |
C31 | 0.0211 (14) | 0.0301 (14) | 0.0235 (13) | 0.0014 (10) | 0.0085 (10) | −0.0015 (10) |
C32 | 0.0315 (17) | 0.0392 (17) | 0.0255 (14) | 0.0020 (13) | 0.0139 (12) | 0.0003 (12) |
C33 | 0.054 (2) | 0.0436 (19) | 0.0289 (15) | 0.0042 (16) | 0.0239 (15) | 0.0094 (14) |
C34 | 0.063 (3) | 0.0285 (16) | 0.0349 (17) | 0.0060 (15) | 0.0280 (17) | 0.0092 (13) |
C35 | 0.0280 (15) | 0.0257 (13) | 0.0239 (13) | 0.0012 (11) | 0.0108 (11) | 0.0034 (10) |
C36 | 0.0300 (16) | 0.0218 (13) | 0.0252 (13) | 0.0014 (10) | 0.0112 (11) | 0.0050 (10) |
C37 | 0.0273 (15) | 0.0208 (12) | 0.0258 (13) | 0.0013 (10) | 0.0089 (11) | 0.0017 (10) |
C38 | 0.0286 (16) | 0.0178 (12) | 0.0280 (13) | 0.0020 (10) | 0.0078 (11) | 0.0014 (10) |
C39 | 0.0407 (19) | 0.0219 (14) | 0.0444 (18) | 0.0023 (12) | 0.0223 (15) | 0.0013 (12) |
C40 | 0.047 (2) | 0.0295 (16) | 0.0440 (19) | 0.0063 (14) | 0.0261 (16) | −0.0015 (14) |
C41 | 0.0332 (18) | 0.0249 (14) | 0.0383 (17) | 0.0085 (12) | 0.0074 (13) | −0.0044 (12) |
C42 | 0.0389 (19) | 0.0192 (13) | 0.0455 (19) | 0.0009 (12) | 0.0098 (15) | 0.0000 (13) |
C43 | 0.0393 (19) | 0.0248 (14) | 0.0359 (16) | 0.0002 (12) | 0.0156 (14) | 0.0025 (12) |
C44 | 0.165 (9) | 0.132 (8) | 0.060 (4) | −0.069 (7) | 0.080 (5) | −0.014 (5) |
Cl1 | 0.0954 (17) | 0.0547 (12) | 0.121 (2) | −0.0098 (10) | 0.0765 (15) | −0.0187 (10) |
Cl2 | 0.153 (3) | 0.0790 (15) | 0.0877 (17) | 0.0416 (15) | 0.0770 (18) | 0.0218 (12) |
C45 | 0.064 (6) | 0.057 (5) | 0.152 (11) | −0.013 (4) | 0.030 (6) | −0.035 (6) |
Cl3 | 0.141 (3) | 0.0454 (11) | 0.0983 (18) | −0.0027 (12) | 0.0774 (18) | −0.0195 (10) |
Cl4 | 0.129 (3) | 0.145 (3) | 0.096 (2) | −0.061 (2) | 0.044 (2) | −0.072 (2) |
Ir—C1 | 1.988 (3) | C33—C34 | 1.388 (5) |
Ir—C16 | 1.993 (3) | C34—C35 | 1.386 (4) |
Ir—N3 | 2.055 (2) | C35—C36 | 1.453 (4) |
Ir—N1 | 2.070 (2) | C37—C38 | 1.476 (4) |
Ir—N5 | 2.129 (2) | C38—C39 | 1.392 (4) |
Ir—N8 | 2.210 (2) | C38—C43 | 1.397 (4) |
C1—C2 | 1.405 (4) | C39—C40 | 1.391 (4) |
C1—C6 | 1.412 (4) | C40—C41 | 1.383 (5) |
N1—C7 | 1.348 (3) | C41—C42 | 1.385 (5) |
N1—C15 | 1.381 (3) | C42—C43 | 1.384 (4) |
F1—C12 | 1.351 (3) | C44—Cl1 | 1.691 (3) |
C2—C3 | 1.384 (4) | C44—Cl2 | 1.708 (4) |
N2—C8 | 1.312 (4) | C44'—Cl1' | 1.724 (15) |
N2—C10 | 1.367 (4) | C44'—Cl2' | 1.728 (15) |
F2—C27 | 1.357 (4) | C45—Cl3 | 1.695 (8) |
C3—C4 | 1.385 (5) | C45—Cl4 | 1.735 (9) |
N3—C22 | 1.352 (3) | C45'—Cl3' | 1.707 (15) |
N3—C30 | 1.390 (3) | C45'—Cl4' | 1.753 (15) |
C4—C5 | 1.385 (4) | C2—H2 | 0.9500 |
N4—C23 | 1.316 (4) | C3—H3 | 0.9500 |
N4—C25 | 1.366 (4) | C4—H4 | 0.9500 |
C5—C6 | 1.404 (4) | C5—H5 | 0.9500 |
N5—C36 | 1.340 (3) | C9—H9A | 0.9800 |
N5—N6 | 1.365 (3) | C9—H9B | 0.9800 |
C6—C7 | 1.469 (4) | C9—H9C | 0.9800 |
N6—C37 | 1.344 (3) | C11—H11 | 0.9500 |
C7—C8 | 1.445 (4) | C13—H13 | 0.9500 |
N7—C36 | 1.339 (4) | C14—H14 | 0.9500 |
N7—C37 | 1.356 (4) | C17—H17 | 0.9500 |
C8—C9 | 1.499 (4) | C18—H18 | 0.9500 |
N8—C31 | 1.347 (4) | C19—H19 | 0.9500 |
N8—C35 | 1.356 (4) | C20—H20 | 0.9500 |
C10—C15 | 1.409 (4) | C24—H24A | 0.9800 |
C10—C11 | 1.411 (4) | C24—H24B | 0.9800 |
C11—C12 | 1.361 (4) | C24—H24C | 0.9800 |
C12—C13 | 1.394 (4) | C26—H26 | 0.9500 |
C13—C14 | 1.379 (4) | C28—H28 | 0.9500 |
C14—C15 | 1.411 (4) | C29—H29 | 0.9500 |
C16—C17 | 1.403 (4) | C31—H31 | 0.9500 |
C16—C21 | 1.416 (4) | C32—H32 | 0.9500 |
C17—C18 | 1.387 (4) | C33—H33 | 0.9500 |
C18—C19 | 1.389 (5) | C34—H34 | 0.9500 |
C19—C20 | 1.379 (4) | C39—H39 | 0.9500 |
C20—C21 | 1.410 (4) | C40—H40 | 0.9500 |
C21—C22 | 1.464 (4) | C41—H41 | 0.9500 |
C22—C23 | 1.444 (4) | C42—H42 | 0.9500 |
C23—C24 | 1.505 (4) | C43—H43 | 0.9500 |
C25—C30 | 1.411 (4) | C44—H44A | 0.9900 |
C25—C26 | 1.415 (4) | C44—H44B | 0.9900 |
C26—C27 | 1.356 (5) | C44'—H44C | 0.9900 |
C27—C28 | 1.388 (5) | C44'—H44D | 0.9900 |
C28—C29 | 1.378 (4) | C45—H45A | 0.9900 |
C29—C30 | 1.405 (4) | C45—H45B | 0.9900 |
C31—C32 | 1.387 (4) | C45'—H45C | 0.9900 |
C32—C33 | 1.384 (5) | C45'—H45D | 0.9900 |
C1—Ir—C16 | 91.61 (10) | N5—C36—C35 | 117.9 (3) |
C1—Ir—N3 | 93.98 (10) | N6—C37—N7 | 114.7 (2) |
C16—Ir—N3 | 79.20 (10) | N6—C37—C38 | 122.2 (3) |
C1—Ir—N1 | 79.30 (10) | N7—C37—C38 | 123.1 (2) |
C16—Ir—N1 | 97.71 (10) | C39—C38—C43 | 119.4 (3) |
N3—Ir—N1 | 172.59 (8) | C39—C38—C37 | 120.3 (3) |
C1—Ir—N5 | 97.31 (9) | C43—C38—C37 | 120.2 (3) |
C16—Ir—N5 | 170.46 (9) | C40—C39—C38 | 119.8 (3) |
N3—Ir—N5 | 103.42 (9) | C41—C40—C39 | 120.6 (3) |
N1—Ir—N5 | 80.73 (9) | C40—C41—C42 | 119.5 (3) |
C1—Ir—N8 | 171.73 (9) | C43—C42—C41 | 120.6 (3) |
C16—Ir—N8 | 96.12 (9) | C42—C43—C38 | 120.0 (3) |
N3—Ir—N8 | 84.62 (9) | Cl1—C44—Cl2 | 116.3 (2) |
N1—Ir—N8 | 102.48 (9) | Cl1'—C44'—Cl2' | 98.3 (15) |
N5—Ir—N8 | 75.16 (9) | Cl3—C45—Cl4 | 110.7 (5) |
C2—C1—C6 | 117.6 (2) | Cl3'—C45'—Cl4' | 98.7 (13) |
C2—C1—Ir | 126.9 (2) | C3—C2—H2 | 119.3 |
C6—C1—Ir | 115.49 (19) | C1—C2—H2 | 119.3 |
C7—N1—C15 | 118.2 (2) | C2—C3—H3 | 119.8 |
C7—N1—Ir | 114.31 (18) | C4—C3—H3 | 119.8 |
C15—N1—Ir | 126.70 (18) | C5—C4—H4 | 120.0 |
C3—C2—C1 | 121.4 (3) | C3—C4—H4 | 120.0 |
C8—N2—C10 | 118.2 (2) | C4—C5—H5 | 120.0 |
C2—C3—C4 | 120.4 (3) | C6—C5—H5 | 120.0 |
C22—N3—C30 | 119.0 (2) | C8—C9—H9A | 109.5 |
C22—N3—Ir | 115.90 (18) | C8—C9—H9B | 109.5 |
C30—N3—Ir | 125.09 (19) | H9A—C9—H9B | 109.5 |
C5—C4—C3 | 119.9 (3) | C8—C9—H9C | 109.5 |
C23—N4—C25 | 118.3 (3) | H9A—C9—H9C | 109.5 |
C4—C5—C6 | 120.1 (3) | H9B—C9—H9C | 109.5 |
C36—N5—N6 | 107.3 (2) | C12—C11—H11 | 120.8 |
C36—N5—Ir | 116.93 (19) | C10—C11—H11 | 120.8 |
N6—N5—Ir | 135.59 (17) | C14—C13—H13 | 120.4 |
C5—C6—C1 | 120.6 (3) | C12—C13—H13 | 120.4 |
C5—C6—C7 | 125.3 (3) | C13—C14—H14 | 120.0 |
C1—C6—C7 | 113.8 (2) | C15—C14—H14 | 120.0 |
C37—N6—N5 | 103.7 (2) | C18—C17—H17 | 119.3 |
N1—C7—C8 | 119.8 (2) | C16—C17—H17 | 119.3 |
N1—C7—C6 | 113.7 (2) | C17—C18—H18 | 120.0 |
C8—C7—C6 | 126.5 (2) | C19—C18—H18 | 120.0 |
C36—N7—C37 | 101.2 (2) | C20—C19—H19 | 119.8 |
N2—C8—C7 | 121.7 (3) | C18—C19—H19 | 119.8 |
N2—C8—C9 | 114.8 (3) | C19—C20—H20 | 120.0 |
C7—C8—C9 | 123.4 (3) | C21—C20—H20 | 120.0 |
C31—N8—C35 | 117.9 (2) | C23—C24—H24A | 109.5 |
C31—N8—Ir | 126.80 (19) | C23—C24—H24B | 109.5 |
C35—N8—Ir | 115.29 (18) | H24A—C24—H24B | 109.5 |
N2—C10—C15 | 121.7 (3) | C23—C24—H24C | 109.5 |
N2—C10—C11 | 118.2 (3) | H24A—C24—H24C | 109.5 |
C15—C10—C11 | 120.1 (3) | H24B—C24—H24C | 109.5 |
C12—C11—C10 | 118.4 (3) | C27—C26—H26 | 121.1 |
F1—C12—C11 | 119.6 (3) | C25—C26—H26 | 121.1 |
F1—C12—C13 | 117.5 (3) | C29—C28—H28 | 120.5 |
C11—C12—C13 | 122.8 (3) | C27—C28—H28 | 120.5 |
C14—C13—C12 | 119.2 (3) | C28—C29—H29 | 119.9 |
C13—C14—C15 | 120.1 (3) | C30—C29—H29 | 119.9 |
N1—C15—C10 | 119.6 (2) | N8—C31—H31 | 118.6 |
N1—C15—C14 | 121.2 (2) | C32—C31—H31 | 118.6 |
C10—C15—C14 | 119.2 (2) | C33—C32—H32 | 120.5 |
C17—C16—C21 | 117.8 (2) | C31—C32—H32 | 120.5 |
C17—C16—Ir | 126.3 (2) | C32—C33—H33 | 120.6 |
C21—C16—Ir | 115.91 (19) | C34—C33—H33 | 120.6 |
C18—C17—C16 | 121.5 (3) | C35—C34—H34 | 120.4 |
C17—C18—C19 | 120.0 (3) | C33—C34—H34 | 120.4 |
C20—C19—C18 | 120.4 (3) | C40—C39—H39 | 120.1 |
C19—C20—C21 | 120.1 (3) | C38—C39—H39 | 120.1 |
C20—C21—C16 | 120.2 (3) | C41—C40—H40 | 119.7 |
C20—C21—C22 | 126.0 (3) | C39—C40—H40 | 119.7 |
C16—C21—C22 | 113.6 (2) | C40—C41—H41 | 120.2 |
N3—C22—C23 | 118.9 (2) | C42—C41—H41 | 120.2 |
N3—C22—C21 | 114.0 (2) | C43—C42—H42 | 119.7 |
C23—C22—C21 | 127.1 (2) | C41—C42—H42 | 119.7 |
N4—C23—C22 | 122.3 (3) | C42—C43—H43 | 120.0 |
N4—C23—C24 | 114.6 (3) | C38—C43—H43 | 120.0 |
C22—C23—C24 | 123.0 (3) | Cl1—C44—H44A | 108.2 |
N4—C25—C30 | 121.7 (3) | Cl2—C44—H44A | 108.2 |
N4—C25—C26 | 118.1 (3) | Cl1—C44—H44B | 108.2 |
C30—C25—C26 | 120.1 (3) | Cl2—C44—H44B | 108.2 |
C27—C26—C25 | 117.8 (3) | H44A—C44—H44B | 107.4 |
C26—C27—F2 | 119.3 (3) | Cl1'—C44'—H44C | 112.1 |
C26—C27—C28 | 123.7 (3) | Cl2'—C44'—H44C | 112.1 |
F2—C27—C28 | 117.0 (3) | Cl1'i—C44'—H44C | 105.5 |
C29—C28—C27 | 119.0 (3) | Cl1'—C44'—H44D | 112.1 |
C28—C29—C30 | 120.2 (3) | Cl2'—C44'—H44D | 112.1 |
N3—C30—C29 | 121.7 (3) | Cl1'i—C44'—H44D | 74.2 |
N3—C30—C25 | 119.0 (3) | H44C—C44'—H44D | 109.7 |
C29—C30—C25 | 119.2 (3) | Cl3—C45—H45A | 109.5 |
N8—C31—C32 | 122.7 (3) | Cl4—C45—H45A | 109.5 |
C33—C32—C31 | 119.0 (3) | Cl3—C45—H45B | 109.5 |
C32—C33—C34 | 118.8 (3) | Cl4—C45—H45B | 109.5 |
C35—C34—C33 | 119.2 (3) | H45A—C45—H45B | 108.1 |
N8—C35—C34 | 122.2 (3) | Cl3'—C45'—H45C | 112.0 |
N8—C35—C36 | 114.7 (2) | Cl4'—C45'—H45C | 112.0 |
C34—C35—C36 | 123.0 (3) | Cl3'—C45'—H45D | 112.0 |
N7—C36—N5 | 113.2 (3) | Cl4'—C45'—H45D | 112.0 |
N7—C36—C35 | 128.9 (3) | H45C—C45'—H45D | 109.7 |
C16—Ir—C1—C2 | −71.9 (2) | N8—Ir—C16—C17 | 104.5 (2) |
N3—Ir—C1—C2 | 7.4 (2) | C1—Ir—C16—C21 | 102.9 (2) |
N1—Ir—C1—C2 | −169.5 (2) | N3—Ir—C16—C21 | 9.12 (19) |
N5—Ir—C1—C2 | 111.5 (2) | N1—Ir—C16—C21 | −177.71 (19) |
C16—Ir—C1—C6 | 108.9 (2) | N8—Ir—C16—C21 | −74.2 (2) |
N3—Ir—C1—C6 | −171.82 (19) | C21—C16—C17—C18 | 0.5 (4) |
N1—Ir—C1—C6 | 11.36 (19) | Ir—C16—C17—C18 | −178.1 (2) |
N5—Ir—C1—C6 | −67.7 (2) | C16—C17—C18—C19 | −0.9 (5) |
C1—Ir—N1—C7 | −17.01 (18) | C17—C18—C19—C20 | 0.3 (5) |
C16—Ir—N1—C7 | −107.20 (18) | C18—C19—C20—C21 | 0.7 (5) |
N5—Ir—N1—C7 | 82.32 (18) | C19—C20—C21—C16 | −1.1 (4) |
N8—Ir—N1—C7 | 154.74 (17) | C19—C20—C21—C22 | −175.2 (3) |
C1—Ir—N1—C15 | 173.3 (2) | C17—C16—C21—C20 | 0.5 (4) |
C16—Ir—N1—C15 | 83.1 (2) | Ir—C16—C21—C20 | 179.2 (2) |
N5—Ir—N1—C15 | −87.4 (2) | C17—C16—C21—C22 | 175.3 (2) |
N8—Ir—N1—C15 | −14.9 (2) | Ir—C16—C21—C22 | −6.0 (3) |
C6—C1—C2—C3 | −1.3 (4) | C30—N3—C22—C23 | 10.0 (4) |
Ir—C1—C2—C3 | 179.5 (2) | Ir—N3—C22—C23 | −170.5 (2) |
C1—C2—C3—C4 | 0.5 (4) | C30—N3—C22—C21 | −168.2 (2) |
C1—Ir—N3—C22 | −102.3 (2) | Ir—N3—C22—C21 | 11.3 (3) |
C16—Ir—N3—C22 | −11.39 (19) | C20—C21—C22—N3 | 170.8 (3) |
N5—Ir—N3—C22 | 159.23 (18) | C16—C21—C22—N3 | −3.6 (3) |
N8—Ir—N3—C22 | 85.91 (19) | C20—C21—C22—C23 | −7.2 (5) |
C1—Ir—N3—C30 | 77.1 (2) | C16—C21—C22—C23 | 178.4 (3) |
C16—Ir—N3—C30 | 168.0 (2) | C25—N4—C23—C22 | −0.9 (5) |
N5—Ir—N3—C30 | −21.3 (2) | C25—N4—C23—C24 | −179.7 (3) |
N8—Ir—N3—C30 | −94.7 (2) | N3—C22—C23—N4 | −6.2 (4) |
C2—C3—C4—C5 | 0.6 (4) | C21—C22—C23—N4 | 171.7 (3) |
C3—C4—C5—C6 | −0.9 (4) | N3—C22—C23—C24 | 172.4 (3) |
C1—Ir—N5—C36 | −178.2 (2) | C21—C22—C23—C24 | −9.7 (5) |
N3—Ir—N5—C36 | −82.3 (2) | C23—N4—C25—C30 | 4.1 (5) |
N1—Ir—N5—C36 | 104.0 (2) | C23—N4—C25—C26 | −175.8 (3) |
N8—Ir—N5—C36 | −1.6 (2) | N4—C25—C26—C27 | 177.8 (3) |
C1—Ir—N5—N6 | 7.8 (3) | C30—C25—C26—C27 | −2.1 (5) |
N3—Ir—N5—N6 | 103.7 (3) | C25—C26—C27—F2 | −177.7 (3) |
N1—Ir—N5—N6 | −70.1 (3) | C25—C26—C27—C28 | 0.1 (6) |
N8—Ir—N5—N6 | −175.7 (3) | C26—C27—C28—C29 | 1.0 (6) |
C4—C5—C6—C1 | 0.0 (4) | F2—C27—C28—C29 | 178.9 (3) |
C4—C5—C6—C7 | −174.2 (3) | C27—C28—C29—C30 | −0.2 (5) |
C2—C1—C6—C5 | 1.1 (4) | C22—N3—C30—C29 | 169.7 (3) |
Ir—C1—C6—C5 | −179.7 (2) | Ir—N3—C30—C29 | −9.7 (4) |
C2—C1—C6—C7 | 175.9 (2) | C22—N3—C30—C25 | −7.1 (4) |
Ir—C1—C6—C7 | −4.8 (3) | Ir—N3—C30—C25 | 173.5 (2) |
C36—N5—N6—C37 | 0.8 (3) | C28—C29—C30—N3 | −178.5 (3) |
Ir—N5—N6—C37 | 175.2 (2) | C28—C29—C30—C25 | −1.7 (4) |
C15—N1—C7—C8 | 10.5 (4) | N4—C25—C30—N3 | −0.1 (5) |
Ir—N1—C7—C8 | −160.08 (19) | C26—C25—C30—N3 | 179.7 (3) |
C15—N1—C7—C6 | −170.4 (2) | N4—C25—C30—C29 | −177.0 (3) |
Ir—N1—C7—C6 | 19.0 (3) | C26—C25—C30—C29 | 2.8 (5) |
C5—C6—C7—N1 | 165.0 (3) | C35—N8—C31—C32 | 2.2 (4) |
C1—C6—C7—N1 | −9.6 (3) | Ir—N8—C31—C32 | −179.9 (2) |
C5—C6—C7—C8 | −16.0 (4) | N8—C31—C32—C33 | 0.3 (5) |
C1—C6—C7—C8 | 169.4 (3) | C31—C32—C33—C34 | −2.2 (6) |
C10—N2—C8—C7 | −1.5 (4) | C32—C33—C34—C35 | 1.6 (6) |
C10—N2—C8—C9 | −177.0 (3) | C31—N8—C35—C34 | −2.8 (5) |
N1—C7—C8—N2 | −6.5 (4) | Ir—N8—C35—C34 | 179.0 (3) |
C6—C7—C8—N2 | 174.5 (3) | C31—N8—C35—C36 | 177.8 (3) |
N1—C7—C8—C9 | 168.6 (3) | Ir—N8—C35—C36 | −0.4 (3) |
C6—C7—C8—C9 | −10.3 (4) | C33—C34—C35—N8 | 0.9 (6) |
C16—Ir—N8—C31 | 7.0 (2) | C33—C34—C35—C36 | −179.7 (3) |
N3—Ir—N8—C31 | −71.5 (2) | C37—N7—C36—N5 | 0.8 (4) |
N1—Ir—N8—C31 | 106.3 (2) | C37—N7—C36—C35 | −177.7 (3) |
N5—Ir—N8—C31 | −177.0 (2) | N6—N5—C36—N7 | −1.1 (4) |
C16—Ir—N8—C35 | −175.0 (2) | Ir—N5—C36—N7 | −176.7 (2) |
N3—Ir—N8—C35 | 106.5 (2) | N6—N5—C36—C35 | 177.7 (3) |
N1—Ir—N8—C35 | −75.7 (2) | Ir—N5—C36—C35 | 2.0 (4) |
N5—Ir—N8—C35 | 1.1 (2) | N8—C35—C36—N7 | 177.5 (3) |
C8—N2—C10—C15 | 5.1 (4) | C34—C35—C36—N7 | −1.9 (6) |
C8—N2—C10—C11 | −176.7 (3) | N8—C35—C36—N5 | −1.0 (4) |
N2—C10—C11—C12 | −179.7 (3) | C34—C35—C36—N5 | 179.6 (3) |
C15—C10—C11—C12 | −1.5 (4) | N5—N6—C37—N7 | −0.3 (3) |
C10—C11—C12—F1 | 179.9 (3) | N5—N6—C37—C38 | 178.9 (3) |
C10—C11—C12—C13 | −1.7 (5) | C36—N7—C37—N6 | −0.3 (4) |
F1—C12—C13—C14 | −178.9 (3) | C36—N7—C37—C38 | −179.5 (3) |
C11—C12—C13—C14 | 2.7 (5) | N6—C37—C38—C39 | 22.1 (5) |
C12—C13—C14—C15 | −0.4 (4) | N7—C37—C38—C39 | −158.8 (3) |
C7—N1—C15—C10 | −7.0 (4) | N6—C37—C38—C43 | −156.7 (3) |
Ir—N1—C15—C10 | 162.30 (19) | N7—C37—C38—C43 | 22.3 (5) |
C7—N1—C15—C14 | 170.2 (2) | C43—C38—C39—C40 | 1.8 (5) |
Ir—N1—C15—C14 | −20.5 (4) | C37—C38—C39—C40 | −177.0 (3) |
N2—C10—C15—N1 | −0.9 (4) | C38—C39—C40—C41 | −0.6 (6) |
C11—C10—C15—N1 | −179.1 (3) | C39—C40—C41—C42 | −1.1 (5) |
N2—C10—C15—C14 | −178.2 (3) | C40—C41—C42—C43 | 1.6 (5) |
C11—C10—C15—C14 | 3.7 (4) | C41—C42—C43—C38 | −0.3 (5) |
C13—C14—C15—N1 | −179.9 (3) | C39—C38—C43—C42 | −1.4 (5) |
C13—C14—C15—C10 | −2.7 (4) | C37—C38—C43—C42 | 177.5 (3) |
C1—Ir—C16—C17 | −78.5 (2) | Cl2'—C44'—Cl1'—Cl1'i | −152 (3) |
N3—Ir—C16—C17 | −172.2 (2) | Cl2'—C44'—Cl1'—C44'i | −152 (3) |
N1—Ir—C16—C17 | 0.9 (2) | Cl1'i—C44'—Cl1'—C44'i | 0.000 (1) |
Symmetry code: (i) −x+1, −y+1, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C2—H2···F2ii | 0.95 | 2.53 | 3.225 (4) | 130 |
C44—H44B···N7iii | 0.99 | 2.61 | 3.510 (5) | 151 |
C45—H45B···N7 | 0.99 | 2.70 | 3.437 (10) | 131 |
Symmetry codes: (ii) −x, y+1/2, −z+1/2; (iii) x, −y+1/2, z−1/2. |