Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'H. A. Mayer' _publ_contact_author_address ; Institut fuer Anorganische Chemie Universitaet Tuebingen Auf der Morgenstelle 18 Tuebingen 72076 GERMANY ; _publ_contact_author_email HERMANN.MAYER@UNI-TUEBINGEN.DE _publ_section_title ; Prototropic Rearrangements in Cycloheptatrienyl PCP Pincer Iridium Complexes ; loop_ _publ_author_name 'H. A. Mayer' 'Klaus Eichele' 'William C. Kaska' 'Hans-Georg Mack' 'Angelika M. Winter' data_winter01 _database_code_depnum_ccdc_archive 'CCDC 657903' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H45 Ir O P2, O H2' _chemical_formula_sum 'C26 H47 Cl0 Ir O2 P2' _chemical_formula_weight 645.78 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/n ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.909(7) _cell_length_b 11.374(4) _cell_length_c 16.297(14) _cell_angle_alpha 90.00 _cell_angle_beta 113.66(4) _cell_angle_gamma 90.00 _cell_volume 2701(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 24 _cell_measurement_theta_min 5.14 _cell_measurement_theta_max 12.12 _exptl_crystal_description chunk _exptl_crystal_colour orange _exptl_crystal_size_max 0.7 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.588 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296 _exptl_absorpt_coefficient_mu 5.082 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count 98 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14834 _diffrn_reflns_av_R_equivalents 0.1224 _diffrn_reflns_av_sigmaI/netI 0.1182 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 27.51 _reflns_number_total 6182 _reflns_number_gt 4501 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker XSCANS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. The hydrogen atoms of the water molecule could not be located but have been included in the calculation of the formula weight, density, and absorption coefficient. ; _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^)+(0.0939P)^2^+1.7223P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6182 _refine_ls_number_parameters 292 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0981 _refine_ls_R_factor_gt 0.0695 _refine_ls_wR_factor_ref 0.1871 _refine_ls_wR_factor_gt 0.1734 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.000 _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 0.52320(2) 0.39883(3) 0.75843(2) 0.02409(15) Uani 1 1 d . . . P1 P 0.60151(17) 0.2266(2) 0.81171(17) 0.0253(5) Uani 1 1 d . . . P2 P 0.47835(18) 0.5914(2) 0.73324(19) 0.0282(6) Uani 1 1 d . . . O1 O 0.3516(7) 0.3008(9) 0.6166(7) 0.078(4) Uani 1 1 d . . . C1 C 0.5527(8) 0.1323(11) 0.8753(7) 0.034(2) Uani 1 1 d . . . C2 C 0.5392(15) 0.2109(14) 0.9435(11) 0.077(5) Uani 1 1 d . . . H2A H 0.5339 0.2927 0.9233 0.115 Uiso 1 1 calc R . . H2B H 0.5919 0.2030 1.0012 0.115 Uiso 1 1 calc R . . H2C H 0.4831 0.1878 0.9505 0.115 Uiso 1 1 calc R . . C3 C 0.4587(9) 0.0858(16) 0.8133(12) 0.072(6) Uani 1 1 d . . . H3A H 0.4303 0.0453 0.8489 0.108 Uiso 1 1 calc R . . H3B H 0.4656 0.0307 0.7702 0.108 Uiso 1 1 calc R . . H3C H 0.4196 0.1516 0.7810 0.108 Uiso 1 1 calc R . . C4 C 0.6103(12) 0.0264(13) 0.9213(11) 0.060(4) Uani 1 1 d . . . H4A H 0.5876 -0.0064 0.9642 0.091 Uiso 1 1 calc R . . H4B H 0.6744 0.0504 0.9529 0.091 Uiso 1 1 calc R . . H4C H 0.6059 -0.0333 0.8764 0.091 Uiso 1 1 calc R . . C5 C 0.6314(8) 0.1451(11) 0.7283(8) 0.033(2) Uani 1 1 d . . . C6 C 0.5464(9) 0.1057(13) 0.6507(10) 0.056(4) Uani 1 1 d . . . H6A H 0.5638 0.0637 0.6073 0.084 Uiso 1 1 calc R . . H6B H 0.5091 0.1744 0.6218 0.084 Uiso 1 1 calc R . . H6C H 0.5109 0.0531 0.6723 0.084 Uiso 1 1 calc R . . C7 C 0.6951(9) 0.0378(11) 0.7658(10) 0.045(3) Uani 1 1 d . . . H7A H 0.6585 -0.0301 0.7690 0.068 Uiso 1 1 calc R . . H7B H 0.7409 0.0561 0.8258 0.068 Uiso 1 1 calc R . . H7C H 0.7261 0.0192 0.7262 0.068 Uiso 1 1 calc R . . C8 C 0.6804(12) 0.2325(13) 0.6939(11) 0.061(4) Uani 1 1 d . . . H8A H 0.7339 0.2637 0.7441 0.092 Uiso 1 1 calc R . . H8B H 0.6387 0.2971 0.6638 0.092 Uiso 1 1 calc R . . H8C H 0.7007 0.1937 0.6513 0.092 Uiso 1 1 calc R . . C9 C 0.7129(8) 0.2717(11) 0.8963(8) 0.040(3) Uani 1 1 d . . . H9A H 0.7245 0.2313 0.9536 0.049 Uiso 1 1 calc R . . H9B H 0.7621 0.2492 0.8768 0.049 Uiso 1 1 calc R . . C10 C 0.7138(7) 0.4034(9) 0.9095(7) 0.028(2) Uani 1 1 d . . . C11 C 0.6398(7) 0.4694(9) 0.8616(6) 0.023(2) Uani 1 1 d . . . C12 C 0.6366(8) 0.5934(9) 0.8851(8) 0.031(2) Uani 1 1 d . . . C13 C 0.6707(9) 0.6362(12) 0.9706(8) 0.044(3) Uani 1 1 d . . . H13 H 0.6615 0.7175 0.9773 0.053 Uiso 1 1 calc R . . C14 C 0.7184(10) 0.5721(12) 1.0500(8) 0.043(3) Uani 1 1 d . . . H14 H 0.7084 0.5930 1.1018 0.052 Uiso 1 1 calc R . . C15 C 0.7757(8) 0.4851(13) 1.0572(8) 0.044(3) Uani 1 1 d . . . H15 H 0.8018 0.4422 1.1116 0.053 Uiso 1 1 calc R . . C16 C 0.7998(7) 0.4540(11) 0.9811(7) 0.034(3) Uani 1 1 d . . . H16A H 0.8500 0.3954 0.9998 0.041 Uiso 1 1 calc R . . H16B H 0.8200 0.5246 0.9584 0.041 Uiso 1 1 calc R . . C17 C 0.5807(7) 0.6740(9) 0.8079(7) 0.032(2) Uani 1 1 d . . . H17A H 0.6178 0.6987 0.7746 0.039 Uiso 1 1 calc R . . H17B H 0.5618 0.7452 0.8311 0.039 Uiso 1 1 calc R . . C18 C 0.3850(8) 0.6320(11) 0.7713(9) 0.035(3) Uani 1 1 d . . . C19 C 0.3013(9) 0.5531(16) 0.7250(11) 0.060(4) Uani 1 1 d . . . H19A H 0.2536 0.5732 0.7462 0.090 Uiso 1 1 calc R . . H19B H 0.3191 0.4706 0.7390 0.090 Uiso 1 1 calc R . . H19C H 0.2776 0.5649 0.6600 0.090 Uiso 1 1 calc R . . C20 C 0.3591(14) 0.7559(15) 0.7598(14) 0.085(7) Uani 1 1 d . . . H20A H 0.3284 0.7761 0.7994 0.128 Uiso 1 1 calc R . . H20B H 0.3172 0.7702 0.6974 0.128 Uiso 1 1 calc R . . H20C H 0.4142 0.8044 0.7749 0.128 Uiso 1 1 calc R . . C21 C 0.4232(10) 0.5994(13) 0.8691(10) 0.055(4) Uani 1 1 d . . . H21A H 0.4791 0.6449 0.9014 0.083 Uiso 1 1 calc R . . H21B H 0.4377 0.5153 0.8756 0.083 Uiso 1 1 calc R . . H21C H 0.3777 0.6170 0.8937 0.083 Uiso 1 1 calc R . . C22 C 0.4563(8) 0.6512(11) 0.6198(8) 0.035(3) Uani 1 1 d . . . C23 C 0.5355(11) 0.6035(13) 0.5961(10) 0.058(4) Uani 1 1 d . . . H23A H 0.5946 0.6218 0.6450 0.086 Uiso 1 1 calc R . . H23B H 0.5325 0.6404 0.5407 0.086 Uiso 1 1 calc R . . H23C H 0.5293 0.5181 0.5879 0.086 Uiso 1 1 calc R . . C24 C 0.3652(10) 0.6109(13) 0.5525(9) 0.058(4) Uani 1 1 d . . . H24A H 0.3167 0.6365 0.5711 0.086 Uiso 1 1 calc R . . H24B H 0.3648 0.5249 0.5484 0.086 Uiso 1 1 calc R . . H24C H 0.3545 0.6448 0.4938 0.086 Uiso 1 1 calc R . . C25 C 0.4627(12) 0.7869(11) 0.6165(11) 0.061(4) Uani 1 1 d . . . H25A H 0.4607 0.8108 0.5580 0.091 Uiso 1 1 calc R . . H25B H 0.5205 0.8133 0.6638 0.091 Uiso 1 1 calc R . . H25C H 0.4110 0.8223 0.6257 0.091 Uiso 1 1 calc R . . C26 C 0.4171(7) 0.3353(10) 0.6707(8) 0.042(3) Uani 1 1 d . . . O50 O 0.4801(8) 0.9062(8) 0.7450(8) 0.069(3) 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 0.0233(2) 0.0176(2) 0.0201(2) -0.00415(17) -0.00309(14) 0.00112(17) P1 0.0245(12) 0.0174(12) 0.0247(12) -0.0011(10) 0.0003(10) 0.0024(10) P2 0.0286(12) 0.0195(13) 0.0304(13) -0.0027(12) 0.0054(11) 0.0031(12) O1 0.058(6) 0.044(6) 0.073(7) -0.020(6) -0.036(5) 0.002(5) C1 0.035(5) 0.040(6) 0.024(5) 0.009(5) 0.009(4) -0.001(5) C2 0.141(17) 0.048(9) 0.069(10) 0.012(9) 0.072(12) 0.010(10) C3 0.035(7) 0.098(14) 0.077(11) 0.044(11) 0.016(7) -0.016(8) C4 0.077(10) 0.043(8) 0.063(9) 0.019(8) 0.029(8) 0.000(8) C5 0.032(5) 0.026(5) 0.036(6) -0.006(5) 0.008(5) 0.002(5) C6 0.044(7) 0.064(10) 0.048(7) -0.033(7) 0.006(6) 0.008(7) C7 0.041(7) 0.036(7) 0.054(8) 0.007(6) 0.014(6) 0.013(6) C8 0.089(11) 0.044(8) 0.076(10) 0.008(8) 0.060(10) 0.013(8) C9 0.039(6) 0.032(6) 0.035(6) -0.002(5) -0.002(5) 0.006(5) C10 0.026(4) 0.027(5) 0.021(4) 0.002(4) 0.001(4) -0.007(4) C11 0.025(4) 0.021(5) 0.017(4) -0.007(4) 0.002(4) -0.010(4) C12 0.034(5) 0.025(5) 0.030(5) 0.003(5) 0.009(4) -0.002(5) C13 0.049(7) 0.037(6) 0.041(7) -0.009(6) 0.014(6) -0.013(6) C14 0.058(8) 0.038(7) 0.028(5) -0.012(6) 0.011(6) -0.020(6) C15 0.034(6) 0.052(8) 0.024(5) 0.006(6) -0.011(4) -0.016(6) C16 0.028(5) 0.034(6) 0.030(5) 0.006(5) 0.000(4) -0.005(5) C17 0.032(5) 0.023(5) 0.032(5) -0.004(5) 0.003(4) -0.001(4) C18 0.030(5) 0.027(6) 0.050(7) -0.003(6) 0.018(5) 0.006(5) C19 0.035(6) 0.078(11) 0.067(9) -0.033(9) 0.021(7) -0.011(7) C20 0.128(16) 0.047(9) 0.111(15) 0.033(11) 0.079(14) 0.054(11) C21 0.054(8) 0.058(10) 0.059(9) -0.019(8) 0.028(7) 0.003(7) C22 0.034(6) 0.030(6) 0.030(5) 0.012(5) 0.001(5) 0.008(5) C23 0.071(9) 0.068(11) 0.039(7) 0.011(7) 0.027(7) 0.023(8) C24 0.051(7) 0.057(9) 0.038(7) 0.007(7) -0.010(6) 0.007(7) C25 0.079(11) 0.031(7) 0.076(10) 0.022(7) 0.036(9) 0.014(7) C26 0.025(5) 0.030(6) 0.042(6) 0.003(5) -0.016(5) 0.008(5) O50 0.077(8) 0.036(6) 0.091(10) 0.002(6) 0.032(7) -0.012(5) _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. Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) -11.8676 (0.0258) x -0.9922 (0.0227) y + 14.7350 (0.0205) z = 4.5810 (0.0292) * -0.0104 (0.0038) Ir1 * 0.0162 (0.0059) P1 * -0.0405 (0.0060) P2 * 0.0186 (0.0116) C26 * 0.0335 (0.0092) O1 * -0.1042 (0.0094) C9 * -0.0507 (0.0098) C10 * 0.0566 (0.0091) C11 * 0.3172 (0.0094) C12 * -0.2363 (0.0084) C17 Rms deviation of fitted atoms = 0.1329 ; 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 C26 1.865(11) . ? Ir1 C11 2.100(9) . ? Ir1 P2 2.289(3) . ? Ir1 P1 2.296(3) . ? P1 C9 1.828(12) . ? P1 C5 1.858(12) . ? P1 C1 1.863(12) . ? P2 C17 1.851(11) . ? P2 C22 1.866(12) . ? P2 C18 1.882(11) . ? O1 C26 1.132(13) . ? C1 C2 1.508(19) . ? C1 C4 1.517(18) . ? C1 C3 1.525(18) . ? C5 C6 1.502(16) . ? C5 C8 1.505(18) . ? C5 C7 1.547(16) . ? C9 C10 1.512(16) . ? C10 C11 1.350(14) . ? C10 C16 1.511(14) . ? C11 C12 1.467(14) . ? C12 C13 1.366(16) . ? C12 C17 1.522(15) . ? C13 C14 1.412(18) . ? C14 C15 1.318(19) . ? C15 C16 1.481(18) . ? C18 C20 1.458(18) . ? C18 C21 1.51(2) . ? C18 C19 1.530(18) . ? C22 C24 1.496(17) . ? C22 C25 1.549(18) . ? C22 C23 1.556(19) . ? 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 C26 Ir1 C11 177.3(5) . . ? C26 Ir1 P2 96.4(4) . . ? C11 Ir1 P2 83.7(3) . . ? C26 Ir1 P1 98.4(4) . . ? C11 Ir1 P1 81.5(3) . . ? P2 Ir1 P1 165.15(10) . . ? C9 P1 C5 103.7(5) . . ? C9 P1 C1 103.7(6) . . ? C5 P1 C1 113.9(6) . . ? C9 P1 Ir1 105.1(4) . . ? C5 P1 Ir1 114.1(4) . . ? C1 P1 Ir1 114.7(4) . . ? C17 P2 C22 103.5(5) . . ? C17 P2 C18 105.1(5) . . ? C22 P2 C18 112.2(6) . . ? C17 P2 Ir1 103.8(4) . . ? C22 P2 Ir1 116.6(4) . . ? C18 P2 Ir1 114.0(4) . . ? C2 C1 C4 110.0(11) . . ? C2 C1 C3 107.5(13) . . ? C4 C1 C3 106.8(12) . . ? C2 C1 P1 106.5(9) . . ? C4 C1 P1 115.4(9) . . ? C3 C1 P1 110.4(8) . . ? C6 C5 C8 108.0(12) . . ? C6 C5 C7 108.8(11) . . ? C8 C5 C7 108.2(10) . . ? C6 C5 P1 110.9(8) . . ? C8 C5 P1 105.4(9) . . ? C7 C5 P1 115.1(9) . . ? C10 C9 P1 109.6(8) . . ? C11 C10 C16 122.9(10) . . ? C11 C10 C9 120.9(9) . . ? C16 C10 C9 116.2(10) . . ? C10 C11 C12 119.8(9) . . ? C10 C11 Ir1 122.4(7) . . ? C12 C11 Ir1 117.7(7) . . ? C13 C12 C11 124.6(11) . . ? C13 C12 C17 119.3(11) . . ? C11 C12 C17 115.7(9) . . ? C12 C13 C14 126.7(13) . . ? C15 C14 C13 124.5(12) . . ? C14 C15 C16 120.5(11) . . ? C15 C16 C10 106.2(9) . . ? C12 C17 P2 107.8(7) . . ? C20 C18 C21 110.2(13) . . ? C20 C18 C19 111.0(13) . . ? C21 C18 C19 106.2(12) . . ? C20 C18 P2 114.5(11) . . ? C21 C18 P2 104.6(8) . . ? C19 C18 P2 109.8(8) . . ? C24 C22 C25 109.8(11) . . ? C24 C22 C23 110.7(12) . . ? C25 C22 C23 105.5(12) . . ? C24 C22 P2 110.9(9) . . ? C25 C22 P2 114.1(10) . . ? C23 C22 P2 105.6(8) . . ? O1 C26 Ir1 177.5(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C26 Ir1 P1 C9 176.9(6) . . . . ? C11 Ir1 P1 C9 -5.8(5) . . . . ? P2 Ir1 P1 C9 -3.6(6) . . . . ? C26 Ir1 P1 C5 64.0(6) . . . . ? C11 Ir1 P1 C5 -118.7(5) . . . . ? P2 Ir1 P1 C5 -116.6(5) . . . . ? C26 Ir1 P1 C1 -69.9(6) . . . . ? C11 Ir1 P1 C1 107.3(5) . . . . ? P2 Ir1 P1 C1 109.5(6) . . . . ? C26 Ir1 P2 C17 -174.7(6) . . . . ? C11 Ir1 P2 C17 8.0(5) . . . . ? P1 Ir1 P2 C17 5.8(6) . . . . ? C26 Ir1 P2 C22 -61.7(6) . . . . ? C11 Ir1 P2 C22 121.0(5) . . . . ? P1 Ir1 P2 C22 118.8(5) . . . . ? C26 Ir1 P2 C18 71.5(6) . . . . ? C11 Ir1 P2 C18 -105.8(5) . . . . ? P1 Ir1 P2 C18 -108.0(6) . . . . ? C9 P1 C1 C2 64.1(11) . . . . ? C5 P1 C1 C2 176.0(10) . . . . ? Ir1 P1 C1 C2 -49.9(11) . . . . ? C9 P1 C1 C4 -58.3(11) . . . . ? C5 P1 C1 C4 53.7(11) . . . . ? Ir1 P1 C1 C4 -172.3(9) . . . . ? C9 P1 C1 C3 -179.5(11) . . . . ? C5 P1 C1 C3 -67.5(12) . . . . ? Ir1 P1 C1 C3 66.5(11) . . . . ? C9 P1 C5 C6 -177.4(10) . . . . ? C1 P1 C5 C6 70.6(11) . . . . ? Ir1 P1 C5 C6 -63.7(11) . . . . ? C9 P1 C5 C8 -60.7(10) . . . . ? C1 P1 C5 C8 -172.7(9) . . . . ? Ir1 P1 C5 C8 53.0(9) . . . . ? C9 P1 C5 C7 58.5(10) . . . . ? C1 P1 C5 C7 -53.5(10) . . . . ? Ir1 P1 C5 C7 172.2(8) . . . . ? C5 P1 C9 C10 125.3(9) . . . . ? C1 P1 C9 C10 -115.5(9) . . . . ? Ir1 P1 C9 C10 5.2(10) . . . . ? P1 C9 C10 C11 -0.6(15) . . . . ? P1 C9 C10 C16 177.0(8) . . . . ? C16 C10 C11 C12 -7.0(16) . . . . ? C9 C10 C11 C12 170.5(11) . . . . ? C16 C10 C11 Ir1 177.1(8) . . . . ? C9 C10 C11 Ir1 -5.4(15) . . . . ? C26 Ir1 C11 C10 95(9) . . . . ? P2 Ir1 C11 C10 -172.5(9) . . . . ? P1 Ir1 C11 C10 7.0(8) . . . . ? C26 Ir1 C11 C12 -81(9) . . . . ? P2 Ir1 C11 C12 11.6(7) . . . . ? P1 Ir1 C11 C12 -169.0(8) . . . . ? C10 C11 C12 C13 -37.0(17) . . . . ? Ir1 C11 C12 C13 139.1(10) . . . . ? C10 C11 C12 C17 150.8(10) . . . . ? Ir1 C11 C12 C17 -33.1(12) . . . . ? C11 C12 C13 C14 3(2) . . . . ? C17 C12 C13 C14 175.4(12) . . . . ? C12 C13 C14 C15 35(2) . . . . ? C13 C14 C15 C16 4.6(19) . . . . ? C14 C15 C16 C10 -68.4(14) . . . . ? C11 C10 C16 C15 71.2(14) . . . . ? C9 C10 C16 C15 -106.3(12) . . . . ? C13 C12 C17 P2 -135.0(10) . . . . ? C11 C12 C17 P2 37.7(12) . . . . ? C22 P2 C17 C12 -147.6(8) . . . . ? C18 P2 C17 C12 94.5(8) . . . . ? Ir1 P2 C17 C12 -25.4(8) . . . . ? C17 P2 C18 C20 64.0(13) . . . . ? C22 P2 C18 C20 -47.8(14) . . . . ? Ir1 P2 C18 C20 177.0(12) . . . . ? C17 P2 C18 C21 -56.8(10) . . . . ? C22 P2 C18 C21 -168.6(9) . . . . ? Ir1 P2 C18 C21 56.2(9) . . . . ? C17 P2 C18 C19 -170.4(10) . . . . ? C22 P2 C18 C19 77.9(11) . . . . ? Ir1 P2 C18 C19 -57.4(11) . . . . ? C17 P2 C22 C24 -169.2(10) . . . . ? C18 P2 C22 C24 -56.5(11) . . . . ? Ir1 P2 C22 C24 77.5(10) . . . . ? C17 P2 C22 C25 -44.7(11) . . . . ? C18 P2 C22 C25 68.1(11) . . . . ? Ir1 P2 C22 C25 -158.0(9) . . . . ? C17 P2 C22 C23 70.7(10) . . . . ? C18 P2 C22 C23 -176.5(9) . . . . ? Ir1 P2 C22 C23 -42.5(10) . . . . ? C11 Ir1 C26 O1 94(33) . . . . ? P2 Ir1 C26 O1 2(32) . . . . ? P1 Ir1 C26 O1 -178(100) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 4.306 _refine_diff_density_min -3.920 _refine_diff_density_rms 0.263