data_5381 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H20 F4 Ir1 N7 O2' _chemical_formula_sum 'C30 H20 F4 Ir N7 O2' _chemical_formula_weight 778.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ir' 'Ir' -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.6310(2) _cell_length_b 9.1750(2) _cell_length_c 17.8470(5) _cell_angle_alpha 85.8330(10) _cell_angle_beta 78.0080(10) _cell_angle_gamma 82.8620(10) _cell_volume 1370.14(6) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 16600 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.35 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.888 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 756 _exptl_absorpt_coefficient_mu 4.943 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6103 _exptl_absorpt_correction_T_max 0.726 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19409 _diffrn_reflns_av_R_equivalents 0.0855 _diffrn_reflns_av_sigmaI/netI 0.0759 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 25.43 _reflns_number_total 5034 _reflns_number_gt 4162 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1 _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment fixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0154(11) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5034 _refine_ls_number_parameters 398 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0660 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.1297 _refine_ls_wR_factor_gt 0.1027 _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_restrained_S_all 1.099 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.79481(4) 0.48925(3) 0.763909(17) 0.02943(18) Uani 1 1 d . . . F1 F 1.3461(6) 0.1536(7) 0.7206(3) 0.0514(14) Uani 1 1 d . . . F2 F 0.9072(6) 0.4570(6) 0.5739(3) 0.0441(13) Uani 1 1 d . . . F3 F 0.8151(8) 0.9812(6) 0.5922(4) 0.0608(17) Uani 1 1 d . . . F4 F 1.1068(7) 0.6428(6) 0.7945(3) 0.0513(14) Uani 1 1 d . . . O1 O 1.1385(8) 0.1115(8) 0.9883(4) 0.0488(17) Uani 1 1 d . . . O2 O 0.3740(8) 0.7870(7) 0.5436(4) 0.0465(17) Uani 1 1 d . . . N1 N 0.6048(8) 0.5766(7) 0.8477(4) 0.0333(16) Uani 1 1 d . . . N2 N 0.5448(10) 0.7097(8) 0.8744(4) 0.0414(19) Uani 1 1 d . . . N3 N 0.4143(11) 0.6917(9) 0.9263(5) 0.051(2) Uani 1 1 d . . . N4 N 0.3879(10) 0.5475(8) 0.9345(4) 0.046(2) Uani 1 1 d . . . N5 N 0.6669(8) 0.3030(8) 0.8057(4) 0.0303(16) Uani 1 1 d . . . N6 N 0.9294(9) 0.4006(8) 0.8409(4) 0.0340(17) Uani 1 1 d . . . N7 N 0.6531(8) 0.5746(8) 0.6888(4) 0.0280(15) Uani 1 1 d . . . C1 C 0.5081(10) 0.4823(9) 0.8864(4) 0.0302(19) Uani 1 1 d . . . C2 C 0.5456(10) 0.3277(10) 0.8684(5) 0.0330(19) Uani 1 1 d . . . C3 C 0.4748(10) 0.2115(10) 0.9098(5) 0.037(2) Uani 1 1 d . . . H3 H 0.3954 0.2307 0.9554 0.044 Uiso 1 1 d R . . C4 C 0.5169(12) 0.0702(10) 0.8864(5) 0.040(2) Uani 1 1 d . . . H4 H 0.4643 -0.0095 0.9141 0.048 Uiso 1 1 d R . . C5 C 0.6336(11) 0.0459(10) 0.8215(5) 0.040(2) Uani 1 1 d . . . H5 H 0.6651 -0.0521 0.8043 0.048 Uiso 1 1 d R . . C6 C 0.7056(11) 0.1632(9) 0.7823(5) 0.035(2) Uani 1 1 d . . . H6 H 0.7860 0.1445 0.7370 0.043 Uiso 1 1 d R . . C7 C 0.8852(11) 0.4140(9) 0.9173(5) 0.035(2) Uani 1 1 d . . . H7 H 0.8020 0.4885 0.9377 0.042 Uiso 1 1 d R . . C8 C 0.9540(11) 0.3260(11) 0.9699(5) 0.041(2) Uani 1 1 d . . . H8 H 0.9209 0.3408 1.0238 0.050 Uiso 1 1 d R . . C9 C 1.0711(12) 0.2154(11) 0.9436(5) 0.043(2) Uani 1 1 d . . . C10 C 1.0862(14) 0.1188(12) 1.0691(5) 0.057(3) Uani 1 1 d . . . H10A H 1.1419 0.0388 1.0941 0.068 Uiso 1 1 d R . . H10B H 0.9737 0.1121 1.0829 0.068 Uiso 1 1 d R . . H10C H 1.1087 0.2104 1.0849 0.068 Uiso 1 1 d R . . C11 C 1.1275(11) 0.2022(11) 0.8639(5) 0.043(2) Uani 1 1 d . . . H11 H 1.2131 0.1283 0.8452 0.052 Uiso 1 1 d R . . C12 C 1.0550(10) 0.2975(10) 0.8132(5) 0.034(2) Uani 1 1 d . . . C13 C 1.0953(10) 0.2985(9) 0.7285(4) 0.0311(19) Uani 1 1 d . . . C14 C 1.2337(11) 0.2304(10) 0.6843(5) 0.036(2) Uani 1 1 d . . . C15 C 1.2627(11) 0.2338(10) 0.6055(5) 0.036(2) Uani 1 1 d . . . H15 H 1.3584 0.1850 0.5760 0.043 Uiso 1 1 d R . . C16 C 1.1514(11) 0.3088(9) 0.5694(4) 0.034(2) Uani 1 1 d . . . H16 H 1.1675 0.3121 0.5144 0.040 Uiso 1 1 d R . . C17 C 1.0162(11) 0.3799(9) 0.6116(5) 0.033(2) Uani 1 1 d . . . C18 C 0.9789(10) 0.3820(8) 0.6919(4) 0.0269(18) Uani 1 1 d . . . C19 C 0.5350(11) 0.5114(10) 0.6726(5) 0.038(2) Uani 1 1 d . . . H19 H 0.5168 0.4152 0.6951 0.046 Uiso 1 1 d R . . C20 C 0.4360(11) 0.5742(10) 0.6252(5) 0.038(2) Uani 1 1 d . . . H20 H 0.3499 0.5270 0.6150 0.045 Uiso 1 1 d R . . C21 C 0.4619(11) 0.7116(10) 0.5917(5) 0.039(2) Uani 1 1 d . . . C22 C 0.2560(13) 0.7104(12) 0.5223(6) 0.052(3) Uani 1 1 d . . . H22A H 0.2007 0.7737 0.4888 0.063 Uiso 1 1 d R . . H22B H 0.1813 0.6825 0.5673 0.063 Uiso 1 1 d R . . H22C H 0.3071 0.6240 0.4962 0.063 Uiso 1 1 d R . . C23 C 0.5849(11) 0.7817(9) 0.6078(5) 0.037(2) Uani 1 1 d . . . H23 H 0.6010 0.8785 0.5857 0.044 Uiso 1 1 d R . . C24 C 0.6819(10) 0.7115(9) 0.6549(5) 0.0296(19) Uani 1 1 d . . . C25 C 0.8202(11) 0.7653(9) 0.6750(5) 0.032(2) Uani 1 1 d . . . C26 C 0.8827(12) 0.8937(10) 0.6439(5) 0.042(2) Uani 1 1 d . . . C27 C 1.0178(12) 0.9377(10) 0.6622(6) 0.046(3) Uani 1 1 d . . . H27 H 1.0612 1.0258 0.6395 0.055 Uiso 1 1 d R . . C28 C 1.0902(13) 0.8509(11) 0.7150(6) 0.046(2) Uani 1 1 d . . . H28 H 1.1820 0.8783 0.7306 0.055 Uiso 1 1 d R . . C29 C 1.0291(12) 0.7252(10) 0.7445(5) 0.039(2) Uani 1 1 d . . . C30 C 0.8965(10) 0.6761(9) 0.7266(4) 0.0280(18) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.0364(3) 0.0245(2) 0.0261(2) -0.00084(13) -0.00209(14) -0.00610(14) F1 0.041(3) 0.064(4) 0.047(3) -0.004(3) -0.010(3) 0.007(3) F2 0.048(3) 0.052(3) 0.029(3) 0.005(2) -0.009(2) 0.003(3) F3 0.070(4) 0.045(4) 0.073(4) 0.027(3) -0.026(3) -0.025(3) F4 0.053(4) 0.052(4) 0.056(3) 0.000(3) -0.022(3) -0.014(3) O1 0.052(4) 0.058(4) 0.037(4) 0.008(3) -0.011(3) -0.006(3) O2 0.049(4) 0.045(4) 0.046(4) 0.000(3) -0.013(3) -0.003(3) N1 0.036(4) 0.027(4) 0.034(4) -0.003(3) -0.001(3) -0.001(3) N2 0.048(5) 0.026(4) 0.046(5) -0.004(3) 0.001(4) -0.005(3) N3 0.059(6) 0.031(5) 0.057(5) -0.004(4) 0.003(4) -0.005(4) N4 0.054(5) 0.029(4) 0.046(5) -0.004(3) 0.008(4) -0.007(4) N5 0.035(4) 0.029(4) 0.028(4) 0.001(3) -0.006(3) -0.011(3) N6 0.043(5) 0.031(4) 0.027(4) -0.002(3) -0.006(3) -0.004(3) N7 0.029(4) 0.030(4) 0.027(4) -0.010(3) -0.013(3) 0.002(3) C1 0.038(5) 0.025(4) 0.025(4) 0.000(3) -0.002(4) -0.003(4) C2 0.032(5) 0.037(5) 0.029(4) -0.002(4) -0.002(4) -0.007(4) C3 0.034(5) 0.040(5) 0.033(5) 0.005(4) 0.004(4) -0.010(4) C4 0.046(6) 0.034(5) 0.040(5) 0.005(4) -0.011(4) -0.007(4) C5 0.043(6) 0.027(5) 0.050(6) -0.005(4) -0.009(5) 0.002(4) C6 0.044(6) 0.026(5) 0.036(5) -0.008(4) -0.008(4) 0.002(4) C7 0.045(6) 0.028(5) 0.031(5) -0.003(4) -0.003(4) 0.000(4) C8 0.046(6) 0.051(6) 0.027(5) 0.001(4) -0.004(4) -0.010(5) C9 0.045(6) 0.042(6) 0.040(5) 0.004(4) -0.005(4) -0.002(5) C10 0.073(8) 0.063(7) 0.033(5) 0.010(5) -0.011(5) -0.011(6) C11 0.036(5) 0.056(6) 0.035(5) -0.003(4) 0.001(4) -0.005(5) C12 0.031(5) 0.039(5) 0.033(5) -0.001(4) -0.008(4) -0.005(4) C13 0.031(5) 0.034(5) 0.029(4) -0.001(4) -0.004(4) -0.013(4) C14 0.033(5) 0.040(5) 0.037(5) -0.002(4) -0.009(4) -0.008(4) C15 0.035(5) 0.039(5) 0.034(5) -0.005(4) -0.004(4) -0.005(4) C16 0.049(6) 0.029(5) 0.019(4) -0.003(3) 0.005(4) -0.009(4) C17 0.041(5) 0.033(5) 0.026(4) 0.003(4) -0.009(4) -0.009(4) C18 0.032(5) 0.018(4) 0.031(4) 0.003(3) -0.005(4) -0.008(3) C19 0.042(6) 0.034(5) 0.038(5) -0.002(4) -0.004(4) -0.008(4) C20 0.037(5) 0.034(5) 0.042(5) 0.008(4) -0.007(4) -0.010(4) C21 0.040(6) 0.040(5) 0.034(5) 0.000(4) -0.006(4) 0.005(4) C22 0.057(7) 0.055(7) 0.053(6) -0.001(5) -0.030(5) -0.004(5) C23 0.048(6) 0.022(5) 0.036(5) -0.001(4) 0.002(4) -0.008(4) C24 0.032(5) 0.023(4) 0.030(4) -0.003(3) 0.002(4) -0.002(4) C25 0.042(5) 0.024(4) 0.028(4) -0.006(3) 0.000(4) 0.000(4) C26 0.051(6) 0.033(5) 0.037(5) 0.002(4) -0.001(4) -0.010(4) C27 0.055(7) 0.023(5) 0.056(6) 0.001(4) 0.002(5) -0.014(4) C28 0.051(6) 0.037(6) 0.052(6) -0.004(4) -0.007(5) -0.019(5) C29 0.051(6) 0.041(5) 0.030(5) -0.005(4) -0.013(4) -0.011(5) C30 0.039(5) 0.024(4) 0.020(4) -0.003(3) -0.002(4) -0.005(4) _geom_special_details ; 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. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C18 2.023(8) . ? Ir1 C30 2.029(8) . ? Ir1 N6 2.041(7) . ? Ir1 N7 2.049(6) . ? Ir1 N1 2.096(7) . ? Ir1 N5 2.154(7) . ? F1 C14 1.372(10) . ? F2 C17 1.366(10) . ? F3 C26 1.355(11) . ? F4 C29 1.358(11) . ? O1 C9 1.351(11) . ? O1 C10 1.422(11) . ? O2 C21 1.359(11) . ? O2 C22 1.434(12) . ? N1 C1 1.332(10) . ? N1 N2 1.346(10) . ? N2 N3 1.320(11) . ? N3 N4 1.363(11) . ? N4 C1 1.312(11) . ? N5 C6 1.358(11) . ? N5 C2 1.375(11) . ? N6 C7 1.348(11) . ? N6 C12 1.380(11) . ? N7 C19 1.324(11) . ? N7 C24 1.382(11) . ? C1 C2 1.459(12) . ? C2 C3 1.384(11) . ? C3 C4 1.373(13) . ? C3 H3 0.9602 . ? C4 C5 1.380(13) . ? C4 H4 0.9602 . ? C5 C6 1.382(12) . ? C5 H5 0.9598 . ? C6 H6 0.9602 . ? C7 C8 1.374(13) . ? C7 H7 0.9597 . ? C8 C9 1.374(14) . ? C8 H8 0.9594 . ? C9 C11 1.413(13) . ? C10 H10A 0.9606 . ? C10 H10B 0.9594 . ? C10 H10C 0.9599 . ? C11 C12 1.400(13) . ? C11 H11 0.9607 . ? C12 C13 1.480(11) . ? C13 C14 1.390(12) . ? C13 C18 1.425(12) . ? C14 C15 1.374(12) . ? C15 C16 1.357(13) . ? C15 H15 0.9600 . ? C16 C17 1.368(12) . ? C16 H16 0.9611 . ? C17 C18 1.402(11) . ? C19 C20 1.373(13) . ? C19 H19 0.9600 . ? C20 C21 1.379(12) . ? C20 H20 0.9595 . ? C21 C23 1.396(13) . ? C22 H22A 0.9601 . ? C22 H22B 0.9603 . ? C22 H22C 0.9598 . ? C23 C24 1.379(13) . ? C23 H23 0.9595 . ? C24 C25 1.466(12) . ? C25 C26 1.388(12) . ? C25 C30 1.399(12) . ? C26 C27 1.386(14) . ? C27 C28 1.387(14) . ? C27 H27 0.9604 . ? C28 C29 1.354(13) . ? C28 H28 0.9591 . ? C29 C30 1.384(12) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C18 Ir1 C30 86.8(3) . . ? C18 Ir1 N6 80.3(3) . . ? C30 Ir1 N6 101.6(3) . . ? C18 Ir1 N7 100.9(3) . . ? C30 Ir1 N7 80.2(3) . . ? N6 Ir1 N7 178.0(3) . . ? C18 Ir1 N1 172.8(3) . . ? C30 Ir1 N1 99.2(3) . . ? N6 Ir1 N1 94.5(3) . . ? N7 Ir1 N1 84.2(3) . . ? C18 Ir1 N5 97.8(3) . . ? C30 Ir1 N5 174.9(3) . . ? N6 Ir1 N5 81.5(3) . . ? N7 Ir1 N5 96.6(3) . . ? N1 Ir1 N5 76.5(3) . . ? C9 O1 C10 117.4(8) . . ? C21 O2 C22 116.2(7) . . ? C1 N1 N2 105.9(7) . . ? C1 N1 Ir1 116.7(5) . . ? N2 N1 Ir1 137.4(6) . . ? N3 N2 N1 107.3(7) . . ? N2 N3 N4 110.6(7) . . ? C1 N4 N3 103.7(7) . . ? C6 N5 C2 117.9(7) . . ? C6 N5 Ir1 126.6(6) . . ? C2 N5 Ir1 114.9(5) . . ? C7 N6 C12 118.7(7) . . ? C7 N6 Ir1 124.0(6) . . ? C12 N6 Ir1 115.9(5) . . ? C19 N7 C24 118.5(7) . . ? C19 N7 Ir1 125.3(6) . . ? C24 N7 Ir1 116.2(5) . . ? N4 C1 N1 112.5(7) . . ? N4 C1 C2 129.9(8) . . ? N1 C1 C2 117.6(7) . . ? N5 C2 C3 120.6(8) . . ? N5 C2 C1 113.5(7) . . ? C3 C2 C1 125.9(8) . . ? C4 C3 C2 120.9(8) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 119.1 . . ? C3 C4 C5 118.6(8) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.9 . . ? C4 C5 C6 119.5(8) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 120.6 . . ? N5 C6 C5 122.4(8) . . ? N5 C6 H6 119.2 . . ? C5 C6 H6 118.4 . . ? N6 C7 C8 123.5(8) . . ? N6 C7 H7 120.2 . . ? C8 C7 H7 116.3 . . ? C7 C8 C9 118.6(8) . . ? C7 C8 H8 120.9 . . ? C9 C8 H8 120.5 . . ? O1 C9 C8 125.3(8) . . ? O1 C9 C11 114.8(9) . . ? C8 C9 C11 119.9(9) . . ? O1 C10 H10A 109.2 . . ? O1 C10 H10B 110.0 . . ? H10A C10 H10B 109.5 . . ? O1 C10 H10C 109.2 . . ? H10A C10 H10C 109.4 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C9 118.7(9) . . ? C12 C11 H11 121.0 . . ? C9 C11 H11 120.3 . . ? N6 C12 C11 120.4(8) . . ? N6 C12 C13 113.1(7) . . ? C11 C12 C13 126.5(8) . . ? C14 C13 C18 119.7(7) . . ? C14 C13 C12 126.2(8) . . ? C18 C13 C12 114.1(7) . . ? F1 C14 C15 117.9(8) . . ? F1 C14 C13 118.8(7) . . ? C15 C14 C13 123.2(8) . . ? C16 C15 C14 118.1(8) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 122.0 . . ? C15 C16 C17 119.8(8) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? F2 C17 C16 118.7(7) . . ? F2 C17 C18 116.0(8) . . ? C16 C17 C18 125.3(8) . . ? C17 C18 C13 113.8(8) . . ? C17 C18 Ir1 131.3(6) . . ? C13 C18 Ir1 114.8(6) . . ? N7 C19 C20 124.3(8) . . ? N7 C19 H19 118.4 . . ? C20 C19 H19 117.3 . . ? C19 C20 C21 118.0(9) . . ? C19 C20 H20 122.8 . . ? C21 C20 H20 119.2 . . ? O2 C21 C20 124.5(9) . . ? O2 C21 C23 116.2(8) . . ? C20 C21 C23 119.3(8) . . ? O2 C22 H22A 109.2 . . ? O2 C22 H22B 109.8 . . ? H22A C22 H22B 109.4 . . ? O2 C22 H22C 109.4 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C21 119.9(8) . . ? C24 C23 H23 120.8 . . ? C21 C23 H23 119.3 . . ? C23 C24 N7 120.1(8) . . ? C23 C24 C25 127.2(8) . . ? N7 C24 C25 112.7(7) . . ? C26 C25 C30 118.9(8) . . ? C26 C25 C24 124.4(8) . . ? C30 C25 C24 116.7(7) . . ? F3 C26 C27 116.6(8) . . ? F3 C26 C25 120.8(8) . . ? C27 C26 C25 122.6(9) . . ? C28 C27 C26 118.2(8) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 121.8 . . ? C29 C28 C27 118.7(9) . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 121.3 . . ? C28 C29 F4 116.3(8) . . ? C28 C29 C30 124.7(9) . . ? F4 C29 C30 119.0(8) . . ? C29 C30 C25 116.8(8) . . ? C29 C30 Ir1 129.2(6) . . ? C25 C30 Ir1 114.0(6) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.43 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.386 _refine_diff_density_min -1.550 _refine_diff_density_rms 0.410