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The cationic cyclo­metallated iridium(III) complex [Ir(C9H7N2)2(C12H8N2)](PF6) has been synthesized and crystallized by the inter-diffusion method. It contains an unknown number of solvent mol­ecules and has a different space-group symmetry (C2/c) structure than its solvatomorph (P21/c).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989020005861/wm5544sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989020005861/wm5544Isup2.hkl
Contains datablock I

CCDC reference: 1856996

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.039
  • wR factor = 0.094
  • Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level C PLAT260_ALERT_2_C Large Average Ueq of Residue Including P1 0.110 Check PLAT480_ALERT_4_C Long H...A H-Bond Reported H2A ..F6 . 2.57 Ang. PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 9.831 Check PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.392 Check PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min). 10 Note PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 11 Report PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 5 Note PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density. 0 Info
Alert level G PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 39.62 Why ? PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of P1 Check PLAT605_ALERT_4_G Largest Solvent Accessible VOID in the Structure 568 A   3 PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters 1 Info PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 34 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 2 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 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 5 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX3 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: PLATON (Spek, 2020) and DIAMOND (Brandenburg & Putz, 2016); software used to prepare material for publication: publCIF (Westrip, 2010).

(1,10-Phenanthroline-κ2N,N')[2-(1H-pyrazol-1-yl)phenyl-κ2N2,C1]iridium(III) hexafluoridophosphate top
Crystal data top
[Ir(C9H7N2)2(C12H8N2)]PF6F(000) = 3120
Mr = 803.70Dx = 1.667 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 14.976 (3) ÅCell parameters from 10866 reflections
b = 22.818 (5) Åθ = 3.0–26.0°
c = 18.850 (4) ŵ = 4.28 mm1
β = 95.98 (3)°T = 293 K
V = 6406 (2) Å3Block, red
Z = 80.25 × 0.22 × 0.20 mm
Data collection top
Bruker APEXII CCD
diffractometer
5077 reflections with I > 2σ(I)
phi and ω scansRint = 0.039
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
θmax = 26.0°, θmin = 3.0°
h = 1518
29484 measured reflectionsk = 2825
6280 independent reflectionsl = 2323
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.039H-atom parameters constrained
wR(F2) = 0.094 w = 1/[σ2(Fo2) + (0.0321P)2 + 39.6215P]
where P = (Fo2 + 2Fc2)/3
S = 1.11(Δ/σ)max < 0.001
6280 reflectionsΔρmax = 1.25 e Å3
397 parametersΔρmin = 0.96 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ir10.25544 (2)0.00046 (2)0.00566 (2)0.02570 (9)
N10.3343 (3)0.06189 (18)0.0705 (2)0.0289 (10)
N20.1946 (3)0.00380 (17)0.1030 (2)0.0254 (9)
N30.3270 (3)0.07374 (19)0.0323 (2)0.0289 (10)
N40.2938 (3)0.12375 (18)0.0004 (2)0.0317 (10)
N50.1815 (3)0.06810 (19)0.0356 (2)0.0323 (10)
N60.2036 (3)0.08734 (19)0.1000 (2)0.0362 (11)
C10.4018 (4)0.0938 (2)0.0528 (3)0.0362 (13)
H1A0.42370.08710.00910.043*
C20.4418 (4)0.1377 (3)0.0976 (3)0.0416 (14)
H2A0.48880.15980.08310.050*
C30.4118 (4)0.1478 (2)0.1623 (3)0.0397 (14)
H3A0.43860.17640.19260.048*
C40.3391 (4)0.1142 (2)0.1827 (3)0.0348 (12)
C50.3015 (4)0.1213 (3)0.2491 (3)0.0408 (14)
H5A0.32500.14980.28110.049*
C60.2328 (4)0.0877 (2)0.2662 (3)0.0378 (13)
H6A0.21010.09300.30990.045*
C70.1946 (3)0.0440 (2)0.2182 (3)0.0296 (11)
C80.1236 (4)0.0068 (2)0.2333 (3)0.0334 (12)
H8A0.09890.01010.27640.040*
C90.0914 (4)0.0341 (2)0.1843 (3)0.0326 (12)
H9A0.04500.05890.19400.039*
C100.1287 (3)0.0384 (2)0.1192 (3)0.0300 (11)
H10A0.10630.06650.08630.036*
C110.2288 (3)0.0364 (2)0.1529 (2)0.0264 (11)
C120.3025 (3)0.0718 (2)0.1349 (3)0.0277 (11)
C130.4046 (4)0.0891 (3)0.0694 (3)0.0367 (13)
H13A0.44220.06380.09730.044*
C140.4207 (4)0.1483 (3)0.0602 (3)0.0445 (15)
H14A0.46980.16970.08050.053*
C150.3503 (4)0.1691 (3)0.0154 (3)0.0417 (14)
H15A0.34260.20730.00110.050*
C160.2090 (4)0.1185 (2)0.0414 (3)0.0302 (12)
C170.1642 (4)0.1663 (3)0.0724 (3)0.0422 (14)
H17A0.18920.20360.06790.051*
C180.0812 (4)0.1576 (3)0.1106 (3)0.0465 (16)
H18A0.04980.18920.13200.056*
C190.0454 (4)0.1023 (3)0.1166 (3)0.0426 (14)
H19A0.01030.09660.14240.051*
C200.0912 (4)0.0547 (2)0.0845 (3)0.0332 (12)
H20A0.06530.01760.08870.040*
C210.1757 (3)0.0614 (2)0.0458 (3)0.0287 (11)
C220.1125 (4)0.0995 (3)0.0200 (3)0.0428 (14)
H22A0.08400.09540.02130.051*
C230.0886 (4)0.1395 (3)0.0738 (4)0.0528 (17)
H23A0.04210.16660.07570.063*
C240.1476 (5)0.1307 (3)0.1235 (3)0.0515 (17)
H24A0.14870.15110.16610.062*
C250.2783 (4)0.0599 (2)0.1271 (3)0.0358 (13)
C260.3100 (4)0.0767 (3)0.1898 (3)0.0478 (16)
H26A0.28330.10770.21630.057*
C270.3814 (5)0.0474 (3)0.2130 (3)0.0514 (17)
H27A0.40390.05860.25510.062*
C280.4198 (5)0.0012 (3)0.1737 (3)0.0514 (17)
H28A0.46800.01880.18960.062*
C290.3863 (4)0.0159 (3)0.1097 (3)0.0371 (13)
H29A0.41280.04720.08390.045*
C300.3144 (4)0.0132 (2)0.0845 (3)0.0308 (12)
P10.35528 (11)0.28676 (7)0.33205 (8)0.0404 (4)
F10.3359 (4)0.2677 (2)0.2511 (2)0.105 (2)
F20.3773 (4)0.3061 (2)0.4122 (2)0.0877 (15)
F30.4239 (4)0.3339 (2)0.3101 (3)0.0978 (17)
F40.2835 (5)0.2436 (3)0.3520 (4)0.152 (3)
F50.2829 (4)0.3381 (3)0.3221 (4)0.140 (2)
F60.4276 (5)0.2399 (3)0.3409 (3)0.147 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ir10.02768 (12)0.02890 (14)0.02103 (12)0.00258 (8)0.00499 (8)0.00069 (8)
N10.029 (2)0.029 (2)0.028 (2)0.0065 (19)0.0014 (19)0.0035 (18)
N20.026 (2)0.026 (2)0.024 (2)0.0003 (17)0.0036 (17)0.0014 (17)
N30.033 (2)0.034 (2)0.022 (2)0.0015 (19)0.0107 (19)0.0002 (18)
N40.042 (3)0.029 (2)0.025 (2)0.001 (2)0.008 (2)0.0023 (18)
N50.036 (3)0.029 (2)0.031 (2)0.005 (2)0.002 (2)0.0001 (19)
N60.042 (3)0.037 (3)0.029 (2)0.006 (2)0.000 (2)0.010 (2)
C10.040 (3)0.037 (3)0.032 (3)0.010 (3)0.004 (2)0.001 (2)
C20.037 (3)0.046 (4)0.042 (4)0.012 (3)0.005 (3)0.000 (3)
C30.040 (3)0.042 (3)0.035 (3)0.010 (3)0.005 (3)0.008 (3)
C40.039 (3)0.037 (3)0.028 (3)0.005 (2)0.000 (2)0.003 (2)
C50.053 (4)0.043 (3)0.026 (3)0.005 (3)0.002 (3)0.004 (2)
C60.043 (3)0.046 (3)0.026 (3)0.004 (3)0.008 (2)0.003 (2)
C70.033 (3)0.031 (3)0.024 (3)0.004 (2)0.003 (2)0.001 (2)
C80.037 (3)0.041 (3)0.023 (3)0.002 (2)0.013 (2)0.007 (2)
C90.035 (3)0.037 (3)0.027 (3)0.000 (2)0.009 (2)0.001 (2)
C100.031 (3)0.030 (3)0.029 (3)0.003 (2)0.007 (2)0.003 (2)
C110.031 (3)0.029 (3)0.019 (2)0.000 (2)0.000 (2)0.001 (2)
C120.027 (3)0.034 (3)0.022 (3)0.001 (2)0.001 (2)0.001 (2)
C130.029 (3)0.052 (4)0.029 (3)0.000 (3)0.001 (2)0.007 (3)
C140.047 (4)0.045 (4)0.042 (4)0.014 (3)0.008 (3)0.014 (3)
C150.055 (4)0.034 (3)0.038 (3)0.007 (3)0.014 (3)0.008 (3)
C160.039 (3)0.033 (3)0.019 (3)0.005 (2)0.006 (2)0.002 (2)
C170.065 (4)0.035 (3)0.027 (3)0.008 (3)0.009 (3)0.000 (2)
C180.059 (4)0.046 (4)0.033 (3)0.028 (3)0.000 (3)0.005 (3)
C190.041 (3)0.057 (4)0.029 (3)0.014 (3)0.000 (3)0.002 (3)
C200.034 (3)0.043 (3)0.022 (3)0.008 (2)0.005 (2)0.001 (2)
C210.034 (3)0.035 (3)0.019 (2)0.009 (2)0.010 (2)0.000 (2)
C220.033 (3)0.044 (3)0.051 (4)0.010 (3)0.004 (3)0.001 (3)
C230.042 (4)0.051 (4)0.063 (5)0.007 (3)0.009 (3)0.011 (3)
C240.062 (4)0.045 (4)0.044 (4)0.001 (3)0.011 (3)0.018 (3)
C250.038 (3)0.041 (3)0.028 (3)0.007 (3)0.001 (2)0.002 (2)
C260.061 (4)0.047 (4)0.035 (3)0.019 (3)0.004 (3)0.011 (3)
C270.058 (4)0.071 (5)0.028 (3)0.026 (4)0.016 (3)0.002 (3)
C280.051 (4)0.072 (5)0.033 (3)0.017 (3)0.015 (3)0.009 (3)
C290.038 (3)0.050 (3)0.025 (3)0.008 (3)0.012 (2)0.005 (2)
C300.032 (3)0.044 (3)0.017 (2)0.012 (2)0.004 (2)0.004 (2)
P10.0506 (9)0.0377 (8)0.0325 (8)0.0028 (7)0.0030 (7)0.0021 (6)
F10.163 (5)0.105 (4)0.041 (3)0.067 (4)0.014 (3)0.005 (2)
F20.127 (4)0.095 (3)0.041 (2)0.017 (3)0.009 (2)0.019 (2)
F30.128 (4)0.083 (3)0.086 (3)0.054 (3)0.027 (3)0.018 (3)
F40.198 (7)0.158 (6)0.116 (5)0.125 (5)0.084 (5)0.035 (4)
F50.103 (4)0.108 (4)0.200 (7)0.049 (4)0.023 (4)0.011 (4)
F60.183 (7)0.146 (5)0.104 (5)0.135 (5)0.024 (4)0.014 (4)
Geometric parameters (Å, º) top
Ir1—C212.016 (5)C11—C121.437 (7)
Ir1—C302.019 (5)C13—C141.388 (8)
Ir1—N32.021 (4)C13—H13A0.9300
Ir1—N52.025 (4)C14—C151.365 (9)
Ir1—N22.133 (4)C14—H14A0.9300
Ir1—N12.148 (4)C15—H15A0.9300
N1—C11.317 (7)C16—C171.378 (7)
N1—C121.367 (6)C16—C211.394 (7)
N2—C101.324 (6)C17—C181.383 (9)
N2—C111.374 (6)C17—H17A0.9300
N3—C131.339 (7)C18—C191.370 (9)
N3—N41.366 (6)C18—H18A0.9300
N4—C151.349 (7)C19—C201.390 (8)
N4—C161.420 (7)C19—H19A0.9300
N5—C221.315 (7)C20—C211.401 (7)
N5—N61.364 (6)C20—H20A0.9300
N6—C241.341 (7)C22—C231.383 (8)
N6—C251.422 (7)C22—H22A0.9300
C1—C21.402 (8)C23—C241.369 (9)
C1—H1A0.9300C23—H23A0.9300
C2—C31.364 (8)C24—H24A0.9300
C2—H2A0.9300C25—C261.374 (8)
C3—C41.418 (8)C25—C301.408 (8)
C3—H3A0.9300C26—C271.372 (9)
C4—C121.395 (7)C26—H26A0.9300
C4—C51.434 (8)C27—C281.378 (9)
C5—C61.350 (8)C27—H27A0.9300
C5—H5A0.9300C28—C291.409 (8)
C6—C71.425 (7)C28—H28A0.9300
C6—H6A0.9300C29—C301.391 (8)
C7—C111.393 (7)C29—H29A0.9300
C7—C81.413 (7)P1—F61.520 (5)
C8—C91.364 (7)P1—F41.534 (5)
C8—H8A0.9300P1—F31.572 (5)
C9—C101.404 (7)P1—F21.575 (4)
C9—H9A0.9300P1—F11.584 (5)
C10—H10A0.9300P1—F51.593 (5)
C21—Ir1—C3089.44 (19)N3—C13—C14110.0 (5)
C21—Ir1—N379.7 (2)N3—C13—H13A125.0
C30—Ir1—N394.0 (2)C14—C13—H13A125.0
C21—Ir1—N594.3 (2)C15—C14—C13106.3 (5)
C30—Ir1—N580.0 (2)C15—C14—H14A126.8
N3—Ir1—N5171.64 (16)C13—C14—H14A126.8
C21—Ir1—N296.00 (17)N4—C15—C14107.3 (5)
C30—Ir1—N2173.09 (18)N4—C15—H15A126.3
N3—Ir1—N291.16 (15)C14—C15—H15A126.3
N5—Ir1—N295.29 (16)C17—C16—C21123.9 (5)
C21—Ir1—N1173.97 (17)C17—C16—N4122.2 (5)
C30—Ir1—N196.56 (18)C21—C16—N4114.0 (4)
N3—Ir1—N199.24 (17)C16—C17—C18118.6 (6)
N5—Ir1—N187.33 (17)C16—C17—H17A120.7
N2—Ir1—N178.06 (15)C18—C17—H17A120.7
C1—N1—C12118.8 (4)C19—C18—C17119.8 (5)
C1—N1—Ir1127.8 (4)C19—C18—H18A120.1
C12—N1—Ir1113.1 (3)C17—C18—H18A120.1
C10—N2—C11118.2 (4)C18—C19—C20120.9 (6)
C10—N2—Ir1128.0 (3)C18—C19—H19A119.6
C11—N2—Ir1113.8 (3)C20—C19—H19A119.6
C13—N3—N4105.8 (4)C19—C20—C21121.2 (5)
C13—N3—Ir1139.0 (4)C19—C20—H20A119.4
N4—N3—Ir1114.8 (3)C21—C20—H20A119.4
C15—N4—N3110.5 (5)C16—C21—C20115.7 (5)
C15—N4—C16133.6 (5)C16—C21—Ir1115.2 (4)
N3—N4—C16116.0 (4)C20—C21—Ir1129.2 (4)
C22—N5—N6107.0 (5)N5—C22—C23110.2 (6)
C22—N5—Ir1138.2 (4)N5—C22—H22A124.9
N6—N5—Ir1114.6 (3)C23—C22—H22A124.9
C24—N6—N5109.3 (5)C24—C23—C22105.6 (6)
C24—N6—C25133.9 (5)C24—C23—H23A127.2
N5—N6—C25116.8 (4)C22—C23—H23A127.2
N1—C1—C2122.2 (5)N6—C24—C23107.9 (5)
N1—C1—H1A118.9N6—C24—H24A126.0
C2—C1—H1A118.9C23—C24—H24A126.0
C3—C2—C1120.0 (5)C26—C25—C30123.7 (6)
C3—C2—H2A120.0C26—C25—N6122.8 (5)
C1—C2—H2A120.0C30—C25—N6113.4 (5)
C2—C3—C4119.0 (5)C27—C26—C25119.2 (6)
C2—C3—H3A120.5C27—C26—H26A120.4
C4—C3—H3A120.5C25—C26—H26A120.4
C12—C4—C3117.5 (5)C26—C27—C28119.9 (6)
C12—C4—C5118.6 (5)C26—C27—H27A120.1
C3—C4—C5123.9 (5)C28—C27—H27A120.1
C6—C5—C4121.5 (5)C27—C28—C29120.4 (6)
C6—C5—H5A119.2C27—C28—H28A119.8
C4—C5—H5A119.2C29—C28—H28A119.8
C5—C6—C7120.7 (5)C30—C29—C28121.1 (6)
C5—C6—H6A119.6C30—C29—H29A119.4
C7—C6—H6A119.6C28—C29—H29A119.4
C11—C7—C8117.1 (5)C29—C30—C25115.6 (5)
C11—C7—C6119.3 (5)C29—C30—Ir1129.5 (4)
C8—C7—C6123.6 (5)C25—C30—Ir1114.9 (4)
C9—C8—C7119.7 (5)F6—P1—F491.8 (5)
C9—C8—H8A120.2F6—P1—F391.8 (4)
C7—C8—H8A120.2F4—P1—F3176.4 (4)
C8—C9—C10119.6 (5)F6—P1—F291.0 (3)
C8—C9—H9A120.2F4—P1—F291.5 (3)
C10—C9—H9A120.2F3—P1—F289.1 (3)
N2—C10—C9122.3 (5)F6—P1—F188.2 (3)
N2—C10—H10A118.9F4—P1—F189.8 (3)
C9—C10—H10A118.9F3—P1—F189.6 (3)
N2—C11—C7122.9 (5)F2—P1—F1178.4 (3)
N2—C11—C12117.0 (4)F6—P1—F5177.3 (4)
C7—C11—C12120.0 (4)F4—P1—F590.9 (4)
N1—C12—C4122.5 (5)F3—P1—F585.5 (3)
N1—C12—C11117.7 (4)F2—P1—F588.8 (3)
C4—C12—C11119.8 (4)F1—P1—F592.0 (4)
C13—N3—N4—C150.8 (5)C7—C11—C12—C40.5 (7)
Ir1—N3—N4—C15174.3 (3)N4—N3—C13—C140.2 (6)
C13—N3—N4—C16177.8 (4)Ir1—N3—C13—C14173.0 (4)
Ir1—N3—N4—C167.1 (5)N3—C13—C14—C150.4 (6)
C22—N5—N6—C240.0 (6)N3—N4—C15—C141.0 (6)
Ir1—N5—N6—C24177.0 (4)C16—N4—C15—C14177.2 (5)
C22—N5—N6—C25178.9 (5)C13—C14—C15—N40.9 (6)
Ir1—N5—N6—C254.1 (6)C15—N4—C16—C173.6 (9)
C12—N1—C1—C20.2 (8)N3—N4—C16—C17174.6 (5)
Ir1—N1—C1—C2173.0 (4)C15—N4—C16—C21177.5 (5)
N1—C1—C2—C30.9 (9)N3—N4—C16—C214.3 (6)
C1—C2—C3—C41.0 (9)C21—C16—C17—C180.2 (8)
C2—C3—C4—C120.4 (8)N4—C16—C17—C18179.0 (5)
C2—C3—C4—C5179.5 (6)C16—C17—C18—C190.1 (8)
C12—C4—C5—C60.8 (9)C17—C18—C19—C200.3 (9)
C3—C4—C5—C6179.3 (6)C18—C19—C20—C210.8 (8)
C4—C5—C6—C70.6 (9)C17—C16—C21—C200.3 (7)
C5—C6—C7—C110.1 (8)N4—C16—C21—C20178.6 (4)
C5—C6—C7—C8179.0 (5)C17—C16—C21—Ir1179.4 (4)
C11—C7—C8—C90.5 (8)N4—C16—C21—Ir10.5 (5)
C6—C7—C8—C9179.6 (5)C19—C20—C21—C160.8 (7)
C7—C8—C9—C100.5 (8)C19—C20—C21—Ir1179.8 (4)
C11—N2—C10—C91.9 (7)N6—N5—C22—C230.1 (7)
Ir1—N2—C10—C9176.7 (4)Ir1—N5—C22—C23175.8 (4)
C8—C9—C10—N20.2 (8)N5—C22—C23—C240.1 (7)
C10—N2—C11—C73.0 (7)N5—N6—C24—C230.1 (7)
Ir1—N2—C11—C7175.8 (4)C25—N6—C24—C23178.8 (6)
C10—N2—C11—C12177.8 (4)C22—C23—C24—N60.1 (7)
Ir1—N2—C11—C123.4 (5)C24—N6—C25—C261.4 (10)
C8—C7—C11—N22.3 (7)N5—N6—C25—C26177.2 (5)
C6—C7—C11—N2178.5 (5)C24—N6—C25—C30176.9 (6)
C8—C7—C11—C12178.5 (5)N5—N6—C25—C304.5 (7)
C6—C7—C11—C120.7 (8)C30—C25—C26—C270.7 (9)
C1—N1—C12—C40.5 (8)N6—C25—C26—C27178.9 (5)
Ir1—N1—C12—C4174.6 (4)C25—C26—C27—C280.7 (9)
C1—N1—C12—C11180.0 (5)C26—C27—C28—C290.3 (9)
Ir1—N1—C12—C115.9 (6)C27—C28—C29—C300.2 (9)
C3—C4—C12—N10.3 (8)C28—C29—C30—C250.2 (8)
C5—C4—C12—N1179.8 (5)C28—C29—C30—Ir1178.3 (4)
C3—C4—C12—C11179.9 (5)C26—C25—C30—C290.2 (8)
C5—C4—C12—C110.2 (8)N6—C25—C30—C29178.5 (5)
N2—C11—C12—N11.7 (7)C26—C25—C30—Ir1179.0 (4)
C7—C11—C12—N1179.1 (5)N6—C25—C30—Ir12.7 (6)
N2—C11—C12—C4178.7 (5)
Hydrogen-bond geometry (Å, º) top
Cg4 and Cg9 are the centroids of rings N3/N4/C15–C13 and C16–C21, respectively.
D—H···AD—HH···AD···AD—H···A
C2—H2A···F6i0.932.573.184 (7)124
C9—H9A···F3ii0.932.493.024 (7)117
C17—H17A···F4iii0.932.362.977 (8)124
C23—H23A···F2iv0.932.533.383 (8)152
C24—H24A···F1v0.932.483.368 (8)161
C26—H26A···F5v0.932.473.348 (9)158
C6—H6A···Cg9vi0.932.583.501 (6)173
C29—H29A···Cg40.932.983.688 (7)134
Symmetry codes: (i) x+1, y, z+1/2; (ii) x+1/2, y1/2, z+1/2; (iii) x, y, z1/2; (iv) x1/2, y+1/2, z1/2; (v) x+1/2, y+1/2, z; (vi) x+1/2, y+1/2, z+1/2.
 

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