# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Alexander Katz' _publ_contact_author_email ASKATZ@BERKELEY.EDU _publ_section_title ; Patterned Metal Polyhedra Using Calixarenes as Organizational Scaffolds: Ir4-Based Cluster Assemblies ; loop_ _publ_author_name 'Alexander Katz' 'Namal deSilva' 'Andrew Solovyov' # Attachment 'CIF-1.cif' data_katz02 _database_code_depnum_ccdc_archive 'CCDC 752385' _audit_creation_method SHELXL-97 _chemical_name_systematic ; tert-butyl-calix[4]arene(OPr)3(OCH2PPh2)-Ir4(CO)11 ; _chemical_name_common tert-butyl-calix(4)arene(OPr)3(OCH2PPh2)-Ir4(CO)11 _chemical_formula_moiety ; C77 H85 Ir4 O15 P ; _chemical_formula_sum 'C77 H85 Ir4 O15 P' _exptl_crystal_recrystallization_method 'slow evaporation of CHCl3' _chemical_melting_point ? _exptl_crystal_description block _exptl_crystal_colour yellow _diffrn_ambient_temperature 135(2) _diffrn_ambient_pressure 101.3 _chemical_formula_weight 2050.22 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' Ir Ir -1.4442 7.9887 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_int_tables_number 2 _chemical_absolute_configuration ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.9086(9) _cell_length_b 15.6994(9) _cell_length_c 17.5646(10) _cell_angle_alpha 75.0170(10) _cell_angle_beta 69.9510(10) _cell_angle_gamma 80.2370(10) _cell_volume 3715.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 135(2) _cell_measurement_reflns_used 9896 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 25.38 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.832 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1980 _exptl_absorpt_coefficient_mu 7.225 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.336 _exptl_absorpt_correction_T_max 0.561 _exptl_absorpt_process_details SADABS _diffrn_refln_scan_width 0.5 _diffrn_refln_scan_rate 20 _space_group.centring_type primitive _space_group.IT_number 2 _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-I CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 38890 _diffrn_reflns_av_R_equivalents 0.0741 _diffrn_reflns_av_sigmaI/netI 0.0932 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 25.48 _reflns_number_total 13541 _reflns_number_gt 9112 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution DIRDIF-99 _computing_structure_refinement SHELXL-97 _computing_molecular_graphics ORTEP-32 _computing_publication_material WinGX _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^)+(0.0452P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patt _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13541 _refine_ls_number_parameters 888 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0872 _refine_ls_R_factor_gt 0.0481 _refine_ls_wR_factor_ref 0.1116 _refine_ls_wR_factor_gt 0.0960 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.032 _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 C1 C 0.0197(7) 0.4687(7) 0.2043(7) 0.030(3) Uani 1 1 d . . . C2 C -0.0097(7) 0.5061(8) 0.3683(7) 0.035(3) Uani 1 1 d . . . C3 C -0.0792(8) 0.3410(7) 0.3633(6) 0.033(3) Uani 1 1 d . . . C4 C 0.3522(8) 0.4094(7) 0.2496(6) 0.028(3) Uani 1 1 d . . . C5 C 0.2064(8) 0.5508(8) 0.2440(6) 0.035(3) Uani 1 1 d . . . C6 C 0.2171(7) 0.3952(7) 0.1668(7) 0.029(3) Uani 1 1 d . . . C7 C 0.0834(8) 0.2392(7) 0.2060(7) 0.031(3) Uani 1 1 d . . . C8 C 0.2736(8) 0.2070(8) 0.2115(7) 0.037(3) Uani 1 1 d . . . C9 C 0.1760(7) 0.4214(7) 0.4043(7) 0.029(3) Uani 1 1 d . . . C10 C 0.0947(7) 0.2061(7) 0.3749(7) 0.030(3) Uani 1 1 d . . . C11 C 0.0223(8) 0.2969(7) 0.5098(7) 0.032(3) Uani 1 1 d . . . C12 C 0.3584(7) 0.2125(6) 0.4110(6) 0.023(2) Uani 1 1 d . . . C13 C 0.4285(7) 0.2578(7) 0.4167(6) 0.028(2) Uani 1 1 d . . . H13 H 0.4133 0.2925 0.4572 0.034 Uiso 1 1 calc R . . C14 C 0.5217(7) 0.2506(7) 0.3611(7) 0.034(3) Uani 1 1 d . . . H14 H 0.5698 0.2806 0.3647 0.041 Uiso 1 1 calc R . . C15 C 0.5449(7) 0.2016(7) 0.3021(7) 0.034(3) Uani 1 1 d . . . H15 H 0.6081 0.1985 0.2644 0.041 Uiso 1 1 calc R . . C16 C 0.4769(7) 0.1577(7) 0.2979(6) 0.034(3) Uani 1 1 d . . . H16 H 0.4926 0.1228 0.2575 0.040 Uiso 1 1 calc R . . C17 C 0.3850(7) 0.1632(7) 0.3520(7) 0.032(3) Uani 1 1 d . . . H17 H 0.3385 0.1315 0.3480 0.039 Uiso 1 1 calc R . . C18 C 0.2148(7) 0.1061(7) 0.5292(6) 0.027(3) Uani 1 1 d . . . C19 C 0.1225(7) 0.0800(7) 0.5623(6) 0.027(2) Uani 1 1 d . . . H19 H 0.0698 0.1224 0.5580 0.032 Uiso 1 1 calc R . . C20 C 0.1066(7) -0.0059(7) 0.6011(7) 0.035(3) Uani 1 1 d . . . H20 H 0.0427 -0.0224 0.6226 0.042 Uiso 1 1 calc R . . C21 C 0.1798(8) -0.0686(7) 0.6097(7) 0.039(3) Uani 1 1 d . . . H21 H 0.1673 -0.1281 0.6369 0.047 Uiso 1 1 calc R . . C22 C 0.2721(8) -0.0445(7) 0.5785(6) 0.035(3) Uani 1 1 d . . . H22 H 0.3240 -0.0875 0.5837 0.042 Uiso 1 1 calc R . . C23 C 0.2892(7) 0.0418(6) 0.5400(6) 0.025(2) Uani 1 1 d . . . H23 H 0.3530 0.0581 0.5201 0.030 Uiso 1 1 calc R . . C24 C 0.2317(7) 0.2734(7) 0.5610(6) 0.027(2) Uani 1 1 d . . . H24A H 0.2575 0.3318 0.5350 0.033 Uiso 1 1 calc R . . H24B H 0.1637 0.2842 0.5937 0.033 Uiso 1 1 calc R . . C25 C 0.3514(6) 0.2725(6) 0.6220(6) 0.020(2) Uani 1 1 d . . . C26 C 0.3277(7) 0.3565(7) 0.6413(6) 0.025(2) Uani 1 1 d . . . C27 C 0.4050(7) 0.4019(6) 0.6357(6) 0.024(2) Uani 1 1 d . . . H27 H 0.3905 0.4586 0.6491 0.029 Uiso 1 1 calc R . . C28 C 0.4987(7) 0.3695(7) 0.6124(6) 0.030(3) Uani 1 1 d . . . C29 C 0.5170(7) 0.2834(6) 0.6003(6) 0.025(2) Uani 1 1 d . . . H29 H 0.5814 0.2578 0.5872 0.030 Uiso 1 1 calc R . . C30 C 0.4456(6) 0.2329(6) 0.6063(6) 0.020(2) Uani 1 1 d . . . C31 C 0.5810(7) 0.4187(7) 0.6043(7) 0.033(3) Uani 1 1 d . . . C32 C 0.6655(8) 0.4086(8) 0.5257(8) 0.056(4) Uani 1 1 d . . . H32A H 0.6821 0.3457 0.5247 0.085 Uiso 1 1 calc R . . H32B H 0.7210 0.4341 0.5260 0.085 Uiso 1 1 calc R . . H32C H 0.6473 0.4397 0.4764 0.085 Uiso 1 1 calc R . . C33 C 0.6151(9) 0.3766(8) 0.6803(9) 0.063(4) Uani 1 1 d . . . H33A H 0.5621 0.3815 0.7312 0.094 Uiso 1 1 calc R . . H33B H 0.6684 0.4075 0.6776 0.094 Uiso 1 1 calc R . . H33C H 0.6366 0.3140 0.6805 0.094 Uiso 1 1 calc R . . C34 C 0.5540(8) 0.5174(7) 0.6016(8) 0.050(4) Uani 1 1 d . . . H34A H 0.5347 0.5451 0.5521 0.075 Uiso 1 1 calc R . . H34B H 0.6094 0.5449 0.5994 0.075 Uiso 1 1 calc R . . H34C H 0.5007 0.5255 0.6514 0.075 Uiso 1 1 calc R . . C35 C 0.2255(7) 0.3950(7) 0.6759(6) 0.029(3) Uani 1 1 d . . . H35A H 0.1805 0.3527 0.6812 0.035 Uiso 1 1 calc R . . H35B H 0.2129 0.4504 0.6373 0.035 Uiso 1 1 calc R . . C36 C 0.1912(6) 0.3484(7) 0.8311(6) 0.023(2) Uani 1 1 d . . . C37 C 0.2092(6) 0.4141(7) 0.7602(6) 0.022(2) Uani 1 1 d . . . C38 C 0.2154(6) 0.4997(8) 0.7694(6) 0.033(3) Uani 1 1 d . . . H38 H 0.2275 0.5459 0.7210 0.039 Uiso 1 1 calc R . . C39 C 0.2055(7) 0.5204(7) 0.8422(6) 0.028(3) Uani 1 1 d . . . C40 C 0.1968(7) 0.4463(7) 0.9109(6) 0.030(3) Uani 1 1 d . . . H40 H 0.1946 0.4562 0.9626 0.037 Uiso 1 1 calc R . . C41 C 0.1913(7) 0.3619(8) 0.9061(7) 0.031(3) Uani 1 1 d . . . C42 C 0.2105(8) 0.6114(8) 0.8547(7) 0.040(3) Uani 1 1 d . . . C43 C 0.2995(9) 0.6141(9) 0.8763(9) 0.065(4) Uani 1 1 d . . . H43A H 0.3564 0.6029 0.8301 0.098 Uiso 1 1 calc R . . H43B H 0.3000 0.5685 0.9263 0.098 Uiso 1 1 calc R . . H43C H 0.2998 0.6725 0.8865 0.098 Uiso 1 1 calc R . . C44 C 0.2107(8) 0.6807(7) 0.7777(7) 0.045(3) Uani 1 1 d . . . H44A H 0.2137 0.7389 0.7870 0.068 Uiso 1 1 calc R . . H44B H 0.1520 0.6807 0.7645 0.068 Uiso 1 1 calc R . . H44C H 0.2666 0.6678 0.7314 0.068 Uiso 1 1 calc R . . C45 C 0.1210(9) 0.6348(8) 0.9239(8) 0.067(5) Uani 1 1 d . . . H45A H 0.1161 0.6982 0.9228 0.100 Uiso 1 1 calc R . . H45B H 0.1258 0.6004 0.9777 0.100 Uiso 1 1 calc R . . H45C H 0.0640 0.6210 0.9154 0.100 Uiso 1 1 calc R . . C46 C 0.0778(10) 0.2406(8) 0.8685(9) 0.055(4) Uani 1 1 d . . . H46A H 0.0495 0.2687 0.9169 0.066 Uiso 1 1 calc R . . H46B H 0.0801 0.1757 0.8900 0.066 Uiso 1 1 calc R . . C47 C 0.0137(13) 0.2653(10) 0.8169(10) 0.088(6) Uani 1 1 d . . . H47A H -0.0535 0.2615 0.8537 0.106 Uiso 1 1 calc R . . H47B H 0.0207 0.3277 0.7865 0.106 Uiso 1 1 calc R . . C48 C 0.0320(12) 0.2105(11) 0.7576(10) 0.095(6) Uani 1 1 d . . . H48A H 0.1013 0.1985 0.7330 0.143 Uiso 1 1 calc R . . H48B H 0.0039 0.2413 0.7138 0.143 Uiso 1 1 calc R . . H48C H 0.0031 0.1545 0.7858 0.143 Uiso 1 1 calc R . . C49 C 0.1919(6) 0.2859(7) 0.9785(6) 0.028(3) Uani 1 1 d . . . H49A H 0.1501 0.2416 0.9816 0.034 Uiso 1 1 calc R . . H49B H 0.1665 0.3076 1.0307 0.034 Uiso 1 1 calc R . . C50 C 0.3188(7) 0.1581(7) 0.9524(6) 0.025(2) Uani 1 1 d . . . C51 C 0.4156(7) 0.1236(7) 0.9319(6) 0.026(3) Uani 1 1 d . . . C52 C 0.4848(7) 0.1725(7) 0.9338(6) 0.032(3) Uani 1 1 d . . . H52 H 0.5501 0.1491 0.9198 0.038 Uiso 1 1 calc R . . C53 C 0.4609(7) 0.2534(7) 0.9554(6) 0.029(3) Uani 1 1 d . . . C54 C 0.3656(7) 0.2884(7) 0.9681(6) 0.032(3) Uani 1 1 d . . . H54 H 0.3491 0.3470 0.9771 0.038 Uiso 1 1 calc R . . C55 C 0.2945(7) 0.2430(7) 0.9683(6) 0.027(2) Uani 1 1 d . . . C56 C 0.5322(7) 0.3049(8) 0.9678(7) 0.036(3) Uani 1 1 d . . . C57 C 0.5029(9) 0.3084(11) 1.0582(8) 0.082(5) Uani 1 1 d . . . H57A H 0.5165 0.2497 1.0908 0.123 Uiso 1 1 calc R . . H57B H 0.4341 0.3265 1.0779 0.123 Uiso 1 1 calc R . . H57C H 0.5390 0.3512 1.0648 0.123 Uiso 1 1 calc R . . C58 C 0.5314(11) 0.4000(9) 0.9166(9) 0.076(5) Uani 1 1 d . . . H58A H 0.5867 0.4274 0.9148 0.113 Uiso 1 1 calc R . . H58B H 0.4722 0.4341 0.9421 0.113 Uiso 1 1 calc R . . H58C H 0.5349 0.3995 0.8600 0.113 Uiso 1 1 calc R . . C59 C 0.6320(8) 0.2630(10) 0.9418(10) 0.078(5) Uani 1 1 d . . . H59A H 0.6751 0.2968 0.9515 0.117 Uiso 1 1 calc R . . H59B H 0.6518 0.2625 0.8826 0.117 Uiso 1 1 calc R . . H59C H 0.6348 0.2021 0.9741 0.117 Uiso 1 1 calc R . . C60 C 0.2152(8) 0.0577(8) 1.0428(8) 0.055(4) Uani 1 1 d D . . H60A H 0.1844 0.0996 1.0798 0.067 Uiso 1 1 calc R . . H60B H 0.2683 0.0217 1.0612 0.067 Uiso 1 1 calc R . . C61 C 0.1438(16) -0.0009(16) 1.0476(13) 0.156(11) Uani 1 1 d D . . H61A H 0.1332 -0.0340 1.1057 0.187 Uiso 1 1 calc R . . H61B H 0.0876 0.0434 1.0509 0.187 Uiso 1 1 calc R . . C62 C 0.122(3) -0.046(3) 1.0260(18) 0.43(4) Uani 1 1 d D . . H62A H 0.1281 -0.0228 0.9671 0.642 Uiso 1 1 calc R . . H62B H 0.0546 -0.0553 1.0576 0.642 Uiso 1 1 calc R . . H62C H 0.1616 -0.1019 1.0327 0.642 Uiso 1 1 calc R . . C63 C 0.4494(7) 0.0347(7) 0.9036(6) 0.031(3) Uani 1 1 d . . . H63A H 0.4884 -0.0033 0.9374 0.037 Uiso 1 1 calc R . . H63B H 0.3930 0.0036 0.9127 0.037 Uiso 1 1 calc R . . C64 C 0.4667(7) 0.0735(6) 0.7499(6) 0.025(2) Uani 1 1 d . . . C65 C 0.5198(7) 0.0933(6) 0.6674(6) 0.024(2) Uani 1 1 d . . . C66 C 0.6191(7) 0.0885(6) 0.6487(6) 0.024(2) Uani 1 1 d . . . H66 H 0.6569 0.0994 0.5918 0.029 Uiso 1 1 calc R . . C67 C 0.6654(7) 0.0689(7) 0.7072(7) 0.033(3) Uani 1 1 d . . . C68 C 0.6069(7) 0.0475(7) 0.7888(7) 0.033(3) Uani 1 1 d . . . H68 H 0.6370 0.0300 0.8309 0.040 Uiso 1 1 calc R . . C69 C 0.5079(8) 0.0497(7) 0.8136(7) 0.032(3) Uani 1 1 d . . . C70 C 0.7740(8) 0.0753(7) 0.6854(7) 0.037(3) Uani 1 1 d . . . C71 C 0.8193(8) -0.0070(8) 0.7286(7) 0.045(3) Uani 1 1 d . . . H71A H 0.8120 -0.0581 0.7096 0.067 Uiso 1 1 calc R . . H71B H 0.7880 -0.0157 0.7887 0.067 Uiso 1 1 calc R . . H71C H 0.8876 -0.0011 0.7157 0.067 Uiso 1 1 calc R . . C72 C 0.7860(9) 0.1523(9) 0.7169(10) 0.080(5) Uani 1 1 d . . . H72A H 0.8541 0.1621 0.6984 0.120 Uiso 1 1 calc R . . H72B H 0.7617 0.1391 0.7777 0.120 Uiso 1 1 calc R . . H72C H 0.7500 0.2057 0.6949 0.120 Uiso 1 1 calc R . . C73 C 0.8250(7) 0.0913(10) 0.5957(8) 0.073(5) Uani 1 1 d . . . H73A H 0.8924 0.0986 0.5857 0.109 Uiso 1 1 calc R . . H73B H 0.7955 0.1452 0.5675 0.109 Uiso 1 1 calc R . . H73C H 0.8211 0.0409 0.5740 0.109 Uiso 1 1 calc R . . C74 C 0.3260(7) 0.0060(7) 0.7769(7) 0.035(3) Uani 1 1 d . . . H74A H 0.3371 -0.0415 0.8231 0.042 Uiso 1 1 calc R . . H74B H 0.3562 -0.0151 0.7246 0.042 Uiso 1 1 calc R . . C75 C 0.2211(8) 0.0284(8) 0.7910(8) 0.046(3) Uani 1 1 d . . . H75A H 0.2105 0.0683 0.7405 0.055 Uiso 1 1 calc R . . H75B H 0.1936 0.0598 0.8372 0.055 Uiso 1 1 calc R . . C76 C 0.1705(9) -0.0558(9) 0.8120(9) 0.067(4) Uani 1 1 d . . . H76A H 0.1939 -0.0842 0.7644 0.101 Uiso 1 1 calc R . . H76B H 0.1012 -0.0405 0.8250 0.101 Uiso 1 1 calc R . . H76C H 0.1842 -0.0967 0.8601 0.101 Uiso 1 1 calc R . . C77 C 0.4721(7) 0.1354(6) 0.6020(6) 0.028(3) Uani 1 1 d . . . H77A H 0.4140 0.1060 0.6127 0.034 Uiso 1 1 calc R . . H77B H 0.5165 0.1301 0.5463 0.034 Uiso 1 1 calc R . . Ir1 Ir 0.02860(3) 0.40967(3) 0.31260(3) 0.02530(11) Uani 1 1 d . . . Ir2 Ir 0.21760(3) 0.42677(3) 0.27433(3) 0.02455(11) Uani 1 1 d . . . Ir3 Ir 0.16073(3) 0.28273(3) 0.25176(3) 0.02604(11) Uani 1 1 d . . . Ir4 Ir 0.12733(3) 0.30462(3) 0.41195(2) 0.02248(11) Uani 1 1 d . . . O1 O 0.0169(5) 0.5056(6) 0.1403(5) 0.048(2) Uani 1 1 d . . . O2 O -0.0306(5) 0.5643(6) 0.3992(5) 0.050(2) Uani 1 1 d . . . O3 O -0.1421(5) 0.2981(5) 0.3946(5) 0.044(2) Uani 1 1 d . . . O4 O 0.4332(5) 0.4014(5) 0.2331(4) 0.041(2) Uani 1 1 d . . . O5 O 0.1955(6) 0.6261(5) 0.2265(5) 0.052(2) Uani 1 1 d . . . O6 O 0.2402(5) 0.4251(5) 0.0969(5) 0.039(2) Uani 1 1 d . . . O7 O 0.0346(5) 0.2130(6) 0.1827(5) 0.050(2) Uani 1 1 d . . . O8 O 0.3377(6) 0.1665(5) 0.1811(5) 0.049(2) Uani 1 1 d . . . O9 O 0.1807(5) 0.4680(5) 0.4443(4) 0.0299(17) Uani 1 1 d . . . O10 O 0.0543(5) 0.1419(5) 0.3989(4) 0.0282(17) Uani 1 1 d . . . O11 O -0.0460(5) 0.2966(5) 0.5643(5) 0.046(2) Uani 1 1 d . . . O12 O 0.2823(4) 0.2259(4) 0.6166(4) 0.0223(15) Uani 1 1 d . . . O13 O 0.1765(5) 0.2651(4) 0.8265(4) 0.0324(18) Uani 1 1 d . . . O14 O 0.2514(5) 0.1050(5) 0.9597(4) 0.0295(17) Uani 1 1 d . . . O15 O 0.3663(5) 0.0835(4) 0.7722(4) 0.0270(17) Uani 1 1 d . . . P1 P 0.23574(17) 0.22043(17) 0.47781(16) 0.0206(6) 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 C1 0.015(6) 0.035(7) 0.033(7) -0.008(6) -0.003(5) 0.004(5) C2 0.014(6) 0.064(9) 0.031(7) -0.012(6) -0.014(5) 0.003(5) C3 0.035(7) 0.037(7) 0.022(6) -0.008(5) -0.002(5) 0.000(5) C4 0.029(7) 0.026(6) 0.034(7) -0.005(5) -0.013(5) -0.008(5) C5 0.052(8) 0.034(7) 0.020(6) 0.001(5) -0.019(5) -0.003(6) C6 0.025(6) 0.046(7) 0.024(6) -0.022(6) -0.006(5) -0.003(5) C7 0.035(7) 0.025(6) 0.039(7) -0.018(5) -0.012(5) -0.002(5) C8 0.040(7) 0.043(8) 0.029(7) -0.002(6) -0.013(6) -0.013(6) C9 0.020(6) 0.030(6) 0.036(7) -0.001(5) -0.010(5) -0.011(5) C10 0.021(6) 0.031(7) 0.039(7) -0.018(5) -0.009(5) 0.006(5) C11 0.033(7) 0.036(7) 0.030(7) -0.001(5) -0.017(5) -0.005(5) C12 0.023(6) 0.022(6) 0.024(6) 0.001(5) -0.008(4) -0.005(4) C13 0.032(6) 0.032(6) 0.018(6) 0.002(5) -0.009(5) -0.004(5) C14 0.020(6) 0.037(7) 0.045(7) 0.002(6) -0.009(5) -0.017(5) C15 0.021(6) 0.037(7) 0.038(7) -0.006(6) -0.006(5) 0.004(5) C16 0.033(7) 0.023(6) 0.031(7) -0.006(5) 0.002(5) 0.010(5) C17 0.030(6) 0.030(6) 0.038(7) -0.012(5) -0.011(5) 0.006(5) C18 0.023(6) 0.042(7) 0.023(6) -0.021(5) 0.000(4) -0.013(5) C19 0.029(6) 0.025(6) 0.029(6) -0.003(5) -0.012(5) -0.006(5) C20 0.021(6) 0.043(7) 0.038(7) 0.000(6) -0.011(5) -0.007(5) C21 0.056(8) 0.026(7) 0.041(7) 0.000(5) -0.020(6) -0.016(6) C22 0.036(7) 0.037(7) 0.027(6) 0.000(5) -0.011(5) 0.001(5) C23 0.033(6) 0.012(5) 0.026(6) 0.003(4) -0.013(5) 0.000(4) C24 0.019(6) 0.039(7) 0.025(6) -0.013(5) -0.007(4) 0.002(5) C25 0.016(5) 0.030(6) 0.017(5) -0.009(4) -0.007(4) 0.001(4) C26 0.026(6) 0.032(6) 0.015(5) -0.008(5) -0.003(4) 0.002(5) C27 0.027(6) 0.027(6) 0.028(6) -0.013(5) -0.015(5) -0.001(5) C28 0.033(7) 0.043(7) 0.021(6) -0.010(5) -0.014(5) -0.005(5) C29 0.025(6) 0.028(6) 0.022(6) -0.005(5) -0.009(4) 0.000(5) C30 0.022(5) 0.028(6) 0.016(5) -0.007(4) -0.013(4) -0.003(4) C31 0.022(6) 0.037(7) 0.047(8) -0.009(6) -0.021(5) -0.004(5) C32 0.028(7) 0.065(9) 0.077(11) -0.024(8) -0.006(7) -0.013(6) C33 0.076(10) 0.060(9) 0.087(11) -0.012(8) -0.064(9) -0.025(8) C34 0.050(8) 0.043(8) 0.069(10) -0.029(7) -0.013(7) -0.018(6) C35 0.035(6) 0.038(7) 0.017(6) -0.015(5) -0.007(5) 0.004(5) C36 0.012(5) 0.038(7) 0.018(6) -0.007(5) -0.007(4) 0.008(4) C37 0.017(5) 0.035(6) 0.023(6) -0.021(5) -0.011(4) 0.007(4) C38 0.016(6) 0.063(8) 0.022(6) -0.017(6) -0.003(4) -0.004(5) C39 0.023(6) 0.042(7) 0.022(6) -0.015(5) -0.007(4) -0.004(5) C40 0.023(6) 0.057(8) 0.018(6) -0.016(6) -0.007(4) -0.008(5) C41 0.019(6) 0.050(8) 0.026(6) -0.015(6) -0.003(5) -0.007(5) C42 0.048(8) 0.050(8) 0.031(7) -0.014(6) -0.018(6) -0.008(6) C43 0.071(10) 0.061(10) 0.084(12) -0.016(8) -0.044(8) -0.018(8) C44 0.053(8) 0.032(7) 0.053(9) -0.011(6) -0.016(6) -0.010(6) C45 0.087(11) 0.037(8) 0.067(10) -0.025(7) 0.001(8) -0.015(7) C46 0.090(11) 0.029(7) 0.078(11) -0.015(7) -0.067(9) -0.001(7) C47 0.152(16) 0.064(11) 0.092(13) -0.017(10) -0.094(12) -0.009(11) C48 0.127(15) 0.085(13) 0.091(14) -0.019(11) -0.067(12) 0.015(11) C49 0.021(6) 0.050(7) 0.022(6) -0.018(5) -0.011(4) -0.001(5) C50 0.034(6) 0.033(6) 0.013(5) -0.003(5) -0.013(4) -0.009(5) C51 0.021(6) 0.030(6) 0.012(5) 0.008(4) 0.003(4) 0.002(5) C52 0.022(6) 0.047(7) 0.023(6) -0.003(5) -0.007(5) -0.001(5) C53 0.025(6) 0.038(7) 0.019(6) 0.008(5) -0.006(4) -0.011(5) C54 0.032(7) 0.035(7) 0.026(6) -0.012(5) -0.002(5) -0.002(5) C55 0.020(6) 0.047(7) 0.018(6) -0.008(5) -0.007(4) -0.007(5) C56 0.023(6) 0.067(9) 0.023(6) -0.019(6) -0.003(5) -0.010(6) C57 0.068(10) 0.154(16) 0.052(10) -0.028(10) -0.025(8) -0.063(10) C58 0.108(13) 0.063(10) 0.072(11) 0.003(8) -0.042(9) -0.049(9) C59 0.035(8) 0.089(12) 0.122(15) -0.053(11) -0.013(8) -0.014(8) C60 0.050(8) 0.057(9) 0.052(9) 0.010(7) -0.021(7) -0.011(7) C61 0.21(2) 0.21(3) 0.089(16) 0.051(16) -0.075(15) -0.18(2) C62 0.64(7) 0.66(8) 0.11(3) 0.03(4) -0.11(4) -0.57(7) C63 0.036(7) 0.037(7) 0.026(6) 0.003(5) -0.024(5) -0.007(5) C64 0.026(6) 0.022(6) 0.028(6) -0.001(5) -0.014(5) -0.003(5) C65 0.035(6) 0.021(6) 0.019(6) -0.009(4) -0.011(5) 0.004(5) C66 0.027(6) 0.019(6) 0.027(6) -0.011(5) -0.008(5) 0.003(4) C67 0.031(7) 0.031(7) 0.036(7) -0.006(5) -0.012(5) -0.004(5) C68 0.039(7) 0.030(7) 0.037(7) -0.003(5) -0.028(5) 0.006(5) C69 0.037(7) 0.030(6) 0.034(7) -0.018(5) -0.015(5) 0.007(5) C70 0.036(7) 0.025(6) 0.046(8) -0.001(5) -0.016(6) 0.001(5) C71 0.031(7) 0.059(9) 0.031(7) 0.002(6) -0.004(5) 0.001(6) C72 0.058(10) 0.079(12) 0.123(15) -0.051(11) -0.028(9) -0.016(8) C73 0.011(6) 0.138(15) 0.057(10) 0.002(9) -0.007(6) -0.017(8) C74 0.037(7) 0.041(7) 0.032(7) -0.011(6) -0.018(5) 0.006(5) C75 0.040(8) 0.051(8) 0.054(9) -0.012(7) -0.024(6) -0.005(6) C76 0.042(8) 0.080(11) 0.082(12) -0.028(9) -0.014(7) -0.006(8) C77 0.029(6) 0.033(6) 0.028(6) -0.019(5) -0.009(5) 0.003(5) Ir1 0.0228(2) 0.0293(2) 0.0274(2) -0.00893(19) -0.01102(18) -0.00089(18) Ir2 0.0235(2) 0.0284(2) 0.0236(2) -0.00560(18) -0.00876(17) -0.00445(18) Ir3 0.0258(2) 0.0304(3) 0.0258(2) -0.01075(19) -0.00990(18) -0.00162(18) Ir4 0.0212(2) 0.0263(2) 0.0227(2) -0.00735(18) -0.00837(17) -0.00315(17) O1 0.037(5) 0.063(6) 0.038(5) -0.003(5) -0.012(4) 0.000(4) O2 0.042(5) 0.060(6) 0.059(6) -0.036(5) -0.020(4) 0.011(4) O3 0.046(5) 0.050(5) 0.038(5) -0.012(4) -0.009(4) -0.015(4) O4 0.029(5) 0.061(6) 0.033(5) -0.004(4) -0.012(4) -0.013(4) O5 0.047(5) 0.033(5) 0.072(7) -0.005(5) -0.017(4) -0.007(4) O6 0.034(5) 0.062(6) 0.033(5) -0.028(4) -0.012(4) -0.008(4) O7 0.043(5) 0.071(6) 0.053(6) -0.031(5) -0.014(4) -0.022(5) O8 0.049(6) 0.043(5) 0.055(6) -0.021(5) -0.012(4) 0.002(4) O9 0.031(4) 0.034(5) 0.024(4) 0.005(3) -0.010(3) -0.015(3) O10 0.034(4) 0.035(5) 0.024(4) -0.017(3) -0.011(3) -0.006(4) O11 0.031(5) 0.049(5) 0.045(5) -0.014(4) 0.012(4) -0.013(4) O12 0.022(4) 0.024(4) 0.024(4) -0.003(3) -0.013(3) -0.001(3) O13 0.044(5) 0.028(4) 0.031(4) -0.011(3) -0.020(4) 0.008(4) O14 0.036(4) 0.036(4) 0.025(4) -0.008(3) -0.016(3) -0.009(3) O15 0.030(4) 0.025(4) 0.029(4) -0.007(3) -0.014(3) 0.001(3) P1 0.0185(14) 0.0256(15) 0.0210(14) -0.0080(12) -0.0069(11) -0.0048(11) _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 C1 O1 1.136(12) . ? C1 Ir1 1.927(12) . ? C2 O2 1.128(12) . ? C2 Ir1 1.914(12) . ? C3 O3 1.142(11) . ? C3 Ir1 1.909(11) . ? C4 O4 1.134(11) . ? C4 Ir2 1.889(11) . ? C5 O5 1.140(12) . ? C5 Ir2 1.875(12) . ? C6 O6 1.147(12) . ? C6 Ir2 2.076(10) . ? C6 Ir3 2.081(11) . ? C7 O7 1.121(12) . ? C7 Ir3 1.905(11) . ? C8 O8 1.106(12) . ? C8 Ir3 1.920(13) . ? C9 O9 1.163(11) . ? C9 Ir4 2.041(10) . ? C9 Ir2 2.133(11) . ? C10 O10 1.170(11) . ? C10 Ir4 2.011(10) . ? C10 Ir3 2.165(11) . ? C11 O11 1.133(11) . ? C11 Ir4 1.879(11) . ? C12 C17 1.364(13) . ? C12 C13 1.404(13) . ? C12 P1 1.806(9) . ? C13 C14 1.403(13) . ? C13 H13 0.9500 . ? C14 C15 1.364(14) . ? C14 H14 0.9500 . ? C15 C16 1.351(14) . ? C15 H15 0.9500 . ? C16 C17 1.377(13) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C19 1.385(12) . ? C18 C23 1.397(13) . ? C18 P1 1.815(10) . ? C19 C20 1.365(13) . ? C19 H19 0.9500 . ? C20 C21 1.363(14) . ? C20 H20 0.9500 . ? C21 C22 1.374(14) . ? C21 H21 0.9500 . ? C22 C23 1.372(13) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 O12 1.421(11) . ? C24 P1 1.838(10) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C30 1.400(12) . ? C25 O12 1.401(10) . ? C25 C26 1.404(13) . ? C26 C27 1.417(13) . ? C26 C35 1.516(12) . ? C27 C28 1.361(13) . ? C27 H27 0.9500 . ? C28 C29 1.388(13) . ? C28 C31 1.506(13) . ? C29 C30 1.393(12) . ? C29 H29 0.9500 . ? C30 C77 1.529(13) . ? C31 C34 1.525(14) . ? C31 C32 1.540(14) . ? C31 C33 1.542(15) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C37 1.516(12) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.374(13) . ? C36 C41 1.387(13) . ? C36 O13 1.388(11) . ? C37 C38 1.417(13) . ? C38 C39 1.353(13) . ? C38 H38 0.9500 . ? C39 C40 1.430(14) . ? C39 C42 1.517(14) . ? C40 C41 1.367(14) . ? C40 H40 0.9500 . ? C41 C49 1.503(14) . ? C42 C44 1.499(15) . ? C42 C43 1.510(15) . ? C42 C45 1.532(15) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 O13 1.470(14) . ? C46 C47 1.474(17) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.445(19) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C55 1.533(13) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 O14 1.365(11) . ? C50 C55 1.393(14) . ? C50 C51 1.409(13) . ? C51 C52 1.402(14) . ? C51 C63 1.548(14) . ? C52 C53 1.373(14) . ? C52 H52 0.9500 . ? C53 C54 1.397(14) . ? C53 C56 1.540(14) . ? C54 C55 1.374(13) . ? C54 H54 0.9500 . ? C56 C59 1.487(15) . ? C56 C57 1.509(15) . ? C56 C58 1.532(16) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 O14 1.418(13) . ? C60 C61 1.488(5) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.02(2) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C69 1.498(13) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.374(13) . ? C64 C69 1.395(14) . ? C64 O15 1.404(11) . ? C65 C66 1.395(13) . ? C65 C77 1.506(13) . ? C66 C67 1.371(14) . ? C66 H66 0.9500 . ? C67 C68 1.387(14) . ? C67 C70 1.544(14) . ? C68 C69 1.386(14) . ? C68 H68 0.9500 . ? C70 C73 1.471(15) . ? C70 C71 1.500(14) . ? C70 C72 1.512(16) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 O15 1.418(12) . ? C74 C75 1.492(14) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.532(15) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? Ir1 Ir3 2.7055(6) . ? Ir1 Ir2 2.7071(6) . ? Ir1 Ir4 2.7169(6) . ? Ir2 Ir3 2.7079(6) . ? Ir2 Ir4 2.7531(6) . ? Ir3 Ir4 2.7863(6) . ? Ir4 P1 2.338(3) . ? 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 O1 C1 Ir1 177.4(10) . . ? O2 C2 Ir1 178.0(11) . . ? O3 C3 Ir1 178.1(11) . . ? O4 C4 Ir2 177.9(10) . . ? O5 C5 Ir2 177.1(10) . . ? O6 C6 Ir2 137.8(9) . . ? O6 C6 Ir3 140.9(9) . . ? Ir2 C6 Ir3 81.3(4) . . ? O7 C7 Ir3 176.6(10) . . ? O8 C8 Ir3 173.4(11) . . ? O9 C9 Ir4 142.8(8) . . ? O9 C9 Ir2 134.7(8) . . ? Ir4 C9 Ir2 82.5(4) . . ? O10 C10 Ir4 143.2(8) . . ? O10 C10 Ir3 132.9(8) . . ? Ir4 C10 Ir3 83.6(4) . . ? O11 C11 Ir4 173.7(10) . . ? C17 C12 C13 117.9(9) . . ? C17 C12 P1 120.5(8) . . ? C13 C12 P1 121.6(8) . . ? C14 C13 C12 118.4(10) . . ? C14 C13 H13 120.8 . . ? C12 C13 H13 120.8 . . ? C15 C14 C13 121.7(10) . . ? C15 C14 H14 119.1 . . ? C13 C14 H14 119.1 . . ? C16 C15 C14 119.2(10) . . ? C16 C15 H15 120.4 . . ? C14 C15 H15 120.4 . . ? C15 C16 C17 120.3(10) . . ? C15 C16 H16 119.9 . . ? C17 C16 H16 119.9 . . ? C12 C17 C16 122.4(10) . . ? C12 C17 H17 118.8 . . ? C16 C17 H17 118.8 . . ? C19 C18 C23 117.2(9) . . ? C19 C18 P1 120.5(8) . . ? C23 C18 P1 122.2(7) . . ? C20 C19 C18 120.6(10) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C21 C20 C19 121.8(10) . . ? C21 C20 H20 119.1 . . ? C19 C20 H20 119.1 . . ? C20 C21 C22 119.0(10) . . ? C20 C21 H21 120.5 . . ? C22 C21 H21 120.5 . . ? C21 C22 C23 120.0(10) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 C18 121.5(9) . . ? C22 C23 H23 119.3 . . ? C18 C23 H23 119.3 . . ? O12 C24 P1 116.4(7) . . ? O12 C24 H24A 108.2 . . ? P1 C24 H24A 108.2 . . ? O12 C24 H24B 108.2 . . ? P1 C24 H24B 108.2 . . ? H24A C24 H24B 107.3 . . ? C30 C25 O12 117.7(8) . . ? C30 C25 C26 120.9(9) . . ? O12 C25 C26 121.5(8) . . ? C25 C26 C27 116.6(9) . . ? C25 C26 C35 123.4(9) . . ? C27 C26 C35 119.6(9) . . ? C28 C27 C26 124.2(9) . . ? C28 C27 H27 117.9 . . ? C26 C27 H27 117.9 . . ? C27 C28 C29 116.5(9) . . ? C27 C28 C31 124.2(10) . . ? C29 C28 C31 119.2(9) . . ? C28 C29 C30 123.3(9) . . ? C28 C29 H29 118.4 . . ? C30 C29 H29 118.4 . . ? C29 C30 C25 118.0(9) . . ? C29 C30 C77 118.7(9) . . ? C25 C30 C77 123.1(8) . . ? C28 C31 C34 113.5(9) . . ? C28 C31 C32 111.2(9) . . ? C34 C31 C32 108.0(9) . . ? C28 C31 C33 107.0(9) . . ? C34 C31 C33 109.0(10) . . ? C32 C31 C33 108.0(10) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C26 C35 C37 110.5(8) . . ? C26 C35 H35A 109.6 . . ? C37 C35 H35A 109.6 . . ? C26 C35 H35B 109.6 . . ? C37 C35 H35B 109.6 . . ? H35A C35 H35B 108.1 . . ? C37 C36 C41 121.9(10) . . ? C37 C36 O13 118.8(9) . . ? C41 C36 O13 119.2(9) . . ? C36 C37 C38 116.6(9) . . ? C36 C37 C35 121.6(9) . . ? C38 C37 C35 121.7(9) . . ? C39 C38 C37 124.8(11) . . ? C39 C38 H38 117.6 . . ? C37 C38 H38 117.6 . . ? C38 C39 C40 114.5(10) . . ? C38 C39 C42 126.3(10) . . ? C40 C39 C42 119.1(10) . . ? C41 C40 C39 123.6(10) . . ? C41 C40 H40 118.2 . . ? C39 C40 H40 118.2 . . ? C40 C41 C36 117.9(10) . . ? C40 C41 C49 120.5(10) . . ? C36 C41 C49 121.5(10) . . ? C44 C42 C43 109.1(10) . . ? C44 C42 C39 110.6(10) . . ? C43 C42 C39 110.9(10) . . ? C44 C42 C45 106.7(11) . . ? C43 C42 C45 110.0(11) . . ? C39 C42 C45 109.5(9) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42 C45 H45A 109.5 . . ? C42 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C42 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O13 C46 C47 115.5(12) . . ? O13 C46 H46A 108.4 . . ? C47 C46 H46A 108.4 . . ? O13 C46 H46B 108.4 . . ? C47 C46 H46B 108.4 . . ? H46A C46 H46B 107.5 . . ? C48 C47 C46 113.8(14) . . ? C48 C47 H47A 108.8 . . ? C46 C47 H47A 108.8 . . ? C48 C47 H47B 108.8 . . ? C46 C47 H47B 108.8 . . ? H47A C47 H47B 107.7 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C41 C49 C55 109.7(8) . . ? C41 C49 H49A 109.7 . . ? C55 C49 H49A 109.7 . . ? C41 C49 H49B 109.7 . . ? C55 C49 H49B 109.7 . . ? H49A C49 H49B 108.2 . . ? O14 C50 C55 122.2(9) . . ? O14 C50 C51 118.1(9) . . ? C55 C50 C51 119.6(9) . . ? C52 C51 C50 119.3(10) . . ? C52 C51 C63 118.3(9) . . ? C50 C51 C63 122.4(9) . . ? C53 C52 C51 121.8(10) . . ? C53 C52 H52 119.1 . . ? C51 C52 H52 119.1 . . ? C52 C53 C54 116.8(10) . . ? C52 C53 C56 123.7(10) . . ? C54 C53 C56 119.5(10) . . ? C55 C54 C53 123.7(10) . . ? C55 C54 H54 118.1 . . ? C53 C54 H54 118.1 . . ? C54 C55 C50 118.4(9) . . ? C54 C55 C49 121.7(10) . . ? C50 C55 C49 119.7(9) . . ? C59 C56 C57 109.5(11) . . ? C59 C56 C58 107.6(10) . . ? C57 C56 C58 108.3(11) . . ? C59 C56 C53 111.7(10) . . ? C57 C56 C53 109.0(8) . . ? C58 C56 C53 110.7(10) . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C56 C59 H59A 109.5 . . ? C56 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C56 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? O14 C60 C61 109.0(11) . . ? O14 C60 H60A 109.9 . . ? C61 C60 H60A 109.9 . . ? O14 C60 H60B 109.9 . . ? C61 C60 H60B 109.9 . . ? H60A C60 H60B 108.3 . . ? C62 C61 C60 152(4) . . ? C62 C61 H61A 98.6 . . ? C60 C61 H61A 98.6 . . ? C62 C61 H61B 98.5 . . ? C60 C61 H61B 98.6 . . ? H61A C61 H61B 103.8 . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.4 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C69 C63 C51 110.9(8) . . ? C69 C63 H63A 109.5 . . ? C51 C63 H63A 109.4 . . ? C69 C63 H63B 109.4 . . ? C51 C63 H63B 109.4 . . ? H63A C63 H63B 108.0 . . ? C65 C64 C69 122.9(10) . . ? C65 C64 O15 119.2(9) . . ? C69 C64 O15 117.7(9) . . ? C64 C65 C66 117.0(9) . . ? C64 C65 C77 120.9(9) . . ? C66 C65 C77 121.1(9) . . ? C67 C66 C65 124.1(10) . . ? C67 C66 H66 117.9 . . ? C65 C66 H66 117.9 . . ? C66 C67 C68 115.2(10) . . ? C66 C67 C70 123.2(10) . . ? C68 C67 C70 121.5(10) . . ? C69 C68 C67 124.9(10) . . ? C69 C68 H68 117.6 . . ? C67 C68 H68 117.6 . . ? C68 C69 C64 115.8(10) . . ? C68 C69 C63 121.3(10) . . ? C64 C69 C63 122.7(10) . . ? C73 C70 C71 109.5(10) . . ? C73 C70 C72 107.6(11) . . ? C71 C70 C72 107.9(11) . . ? C73 C70 C67 113.4(10) . . ? C71 C70 C67 110.5(9) . . ? C72 C70 C67 107.8(9) . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C70 C73 H73A 109.5 . . ? C70 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C70 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? O15 C74 C75 108.0(9) . . ? O15 C74 H74A 110.1 . . ? C75 C74 H74A 110.1 . . ? O15 C74 H74B 110.1 . . ? C75 C74 H74B 110.1 . . ? H74A C74 H74B 108.4 . . ? C74 C75 C76 110.4(10) . . ? C74 C75 H75A 109.6 . . ? C76 C75 H75A 109.6 . . ? C74 C75 H75B 109.6 . . ? C76 C75 H75B 109.6 . . ? H75A C75 H75B 108.1 . . ? C75 C76 H76A 109.5 . . ? C75 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C75 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C65 C77 C30 107.0(8) . . ? C65 C77 H77A 110.3 . . ? C30 C77 H77A 110.3 . . ? C65 C77 H77B 110.3 . . ? C30 C77 H77B 110.3 . . ? H77A C77 H77B 108.6 . . ? C3 Ir1 C2 102.4(4) . . ? C3 Ir1 C1 105.1(5) . . ? C2 Ir1 C1 100.8(5) . . ? C3 Ir1 Ir3 98.4(3) . . ? C2 Ir1 Ir3 151.2(3) . . ? C1 Ir1 Ir3 92.6(3) . . ? C3 Ir1 Ir2 151.1(3) . . ? C2 Ir1 Ir2 93.1(3) . . ? C1 Ir1 Ir2 95.6(3) . . ? Ir3 Ir1 Ir2 60.040(15) . . ? C3 Ir1 Ir4 92.6(3) . . ? C2 Ir1 Ir4 97.4(3) . . ? C1 Ir1 Ir4 151.1(3) . . ? Ir3 Ir1 Ir4 61.840(16) . . ? Ir2 Ir1 Ir4 61.005(15) . . ? C5 Ir2 C4 97.9(5) . . ? C5 Ir2 C6 100.6(4) . . ? C4 Ir2 C6 95.0(4) . . ? C5 Ir2 C9 94.8(4) . . ? C4 Ir2 C9 100.0(4) . . ? C6 Ir2 C9 156.8(4) . . ? C5 Ir2 Ir1 95.4(3) . . ? C4 Ir2 Ir1 166.4(3) . . ? C6 Ir2 Ir1 79.8(3) . . ? C9 Ir2 Ir1 81.5(3) . . ? C5 Ir2 Ir3 141.5(3) . . ? C4 Ir2 Ir3 107.2(3) . . ? C6 Ir2 Ir3 49.4(3) . . ? C9 Ir2 Ir3 108.6(3) . . ? Ir1 Ir2 Ir3 59.952(14) . . ? C5 Ir2 Ir4 134.2(3) . . ? C4 Ir2 Ir4 111.5(3) . . ? C6 Ir2 Ir4 110.4(3) . . ? C9 Ir2 Ir4 47.3(3) . . ? Ir1 Ir2 Ir4 59.673(15) . . ? Ir3 Ir2 Ir4 61.350(15) . . ? C7 Ir3 C8 95.2(4) . . ? C7 Ir3 C6 107.1(4) . . ? C8 Ir3 C6 93.2(4) . . ? C7 Ir3 C10 92.1(4) . . ? C8 Ir3 C10 101.9(4) . . ? C6 Ir3 C10 154.5(4) . . ? C7 Ir3 Ir1 96.6(3) . . ? C8 Ir3 Ir1 167.6(3) . . ? C6 Ir3 Ir1 79.8(3) . . ? C10 Ir3 Ir1 81.3(3) . . ? C7 Ir3 Ir2 146.7(3) . . ? C8 Ir3 Ir2 107.7(3) . . ? C6 Ir3 Ir2 49.3(3) . . ? C10 Ir3 Ir2 106.0(3) . . ? Ir1 Ir3 Ir2 60.008(15) . . ? C7 Ir3 Ir4 130.9(3) . . ? C8 Ir3 Ir4 114.6(3) . . ? C6 Ir3 Ir4 109.1(3) . . ? C10 Ir3 Ir4 45.8(3) . . ? Ir1 Ir3 Ir4 59.280(15) . . ? Ir2 Ir3 Ir4 60.124(14) . . ? C11 Ir4 C10 95.4(4) . . ? C11 Ir4 C9 101.6(4) . . ? C10 Ir4 C9 159.2(4) . . ? C11 Ir4 P1 94.7(3) . . ? C10 Ir4 P1 97.4(3) . . ? C9 Ir4 P1 93.1(3) . . ? C11 Ir4 Ir1 95.0(3) . . ? C10 Ir4 Ir1 83.8(3) . . ? C9 Ir4 Ir1 82.9(3) . . ? P1 Ir4 Ir1 170.12(6) . . ? C11 Ir4 Ir2 140.8(3) . . ? C10 Ir4 Ir2 109.1(3) . . ? C9 Ir4 Ir2 50.2(3) . . ? P1 Ir4 Ir2 111.30(6) . . ? Ir1 Ir4 Ir2 59.322(15) . . ? C11 Ir4 Ir3 135.8(3) . . ? C10 Ir4 Ir3 50.6(3) . . ? C9 Ir4 Ir3 108.7(3) . . ? P1 Ir4 Ir3 114.53(6) . . ? Ir1 Ir4 Ir3 58.880(15) . . ? Ir2 Ir4 Ir3 58.527(15) . . ? C25 O12 C24 114.5(7) . . ? C36 O13 C46 114.6(7) . . ? C50 O14 C60 110.8(8) . . ? C64 O15 C74 113.3(7) . . ? C12 P1 C18 103.2(4) . . ? C12 P1 C24 108.1(5) . . ? C18 P1 C24 104.5(5) . . ? C12 P1 Ir4 114.6(3) . . ? C18 P1 Ir4 118.5(3) . . ? C24 P1 Ir4 107.2(3) . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.861 _refine_diff_density_min -1.259 _refine_diff_density_rms 0.221 # Attachment 'CIF-2.cif' data_katz04 _database_code_depnum_ccdc_archive 'CCDC 752386' _audit_creation_method SHELXL-97 _chemical_name_systematic ; tert-butyl-calix[4]arene(OPr)2(OCH2PPh2)2-(Ir4(CO)11)2 ; _chemical_name_common tert-butyl-calix(4)arene(OPr)2(OCH2PPh2)2-(Ir4(CO)11)2 _chemical_melting_point ? _chemical_formula_moiety ; C98 H90 Ir8 O26 P2 ; _chemical_formula_sum 'C98 H90 Ir8 O26 P2' _chemical_formula_weight 3283.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0020 '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 -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1013 0.1134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -2.4969 9.2168 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 31.338(3) _cell_length_b 13.7003(14) _cell_length_c 48.862(5) _cell_angle_alpha 90.00 _cell_angle_beta 98.4900(10) _cell_angle_gamma 90.00 _cell_volume 20748(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9333 _cell_measurement_theta_min 3.36 _cell_measurement_theta_max 27.82 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.102 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12256 _exptl_absorpt_coefficient_mu 12.838 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5130 _exptl_absorpt_correction_T_max 0.6994 _exptl_absorpt_process_details SADABS _diffrn_refln_scan_width 0.5 _diffrn_refln_scan_rate 5 _space_group.centring_type C-centered _space_group.IT_number 15 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'ALS 11.3.1' _diffrn_radiation_monochromator Si _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_reflns_number 101442 _diffrn_reflns_av_R_equivalents 0.0690 _diffrn_reflns_av_sigmaI/netI 0.0570 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -58 _diffrn_reflns_limit_l_max 58 _diffrn_reflns_theta_min 2.88 _diffrn_reflns_theta_max 27.85 _reflns_number_total 19008 _reflns_number_gt 16963 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution SIR-2004 _computing_structure_refinement SHELXL-97 _computing_molecular_graphics ORTEP-32 _computing_publication_material WinGX _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^)+(0.0506P)^2^+999.5072P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19008 _refine_ls_number_parameters 1258 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0602 _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.1418 _refine_ls_wR_factor_gt 0.1377 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.004 _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 C1 C 0.2338(4) 0.3403(8) 0.6841(2) 0.027(2) Uani 1 1 d . . . C2 C 0.3052(3) 0.2891(8) 0.7307(2) 0.027(2) Uani 1 1 d . . . C3 C 0.2868(4) 0.5052(8) 0.6736(2) 0.029(2) Uani 1 1 d . . . C4 C 0.3844(4) 0.5428(7) 0.6836(2) 0.030(2) Uani 1 1 d . . . C5 C 0.3286(5) 0.6859(10) 0.7002(3) 0.046(3) Uani 1 1 d . . . C6 C 0.3756(4) 0.5515(8) 0.7454(2) 0.031(2) Uani 1 1 d . . . C7 C 0.4015(3) 0.3384(8) 0.7452(2) 0.024(2) Uani 1 1 d . . . C8 C 0.3452(4) 0.3900(9) 0.7832(2) 0.036(3) Uani 1 1 d . . . C9 C 0.2906(4) 0.6126(9) 0.7637(2) 0.032(3) Uani 1 1 d . . . C10 C 0.2429(4) 0.4208(10) 0.7541(3) 0.040(3) Uani 1 1 d . . . C11 C 0.2309(4) 0.5856(8) 0.7123(2) 0.030(2) Uani 1 1 d . . . C12 C 0.5702(6) 0.5712(10) 0.5505(3) 0.055(4) Uani 1 1 d . . . C13 C 0.5977(5) 0.4032(12) 0.5205(3) 0.056(4) Uani 1 1 d U . . C14 C 0.6875(4) 0.3138(10) 0.5131(3) 0.047(3) Uani 1 1 d . . . C15 C 0.6317(5) 0.4027(14) 0.4657(4) 0.066(5) Uani 1 1 d . . . C16 C 0.7169(5) 0.5015(11) 0.4971(3) 0.051(4) Uani 1 1 d . . . C17 C 0.6519(4) 0.6644(8) 0.4695(2) 0.035(3) Uani 1 1 d . . . C18 C 0.7252(9) 0.704(2) 0.5310(5) 0.101(7) Uani 1 1 d U . . C19 C 0.6112(8) 0.7400(12) 0.5163(3) 0.082(7) Uani 1 1 d . . . C20 C 0.6622(6) 0.6204(12) 0.5665(4) 0.071(5) Uani 1 1 d . . . C21 C 0.7423(8) 0.5028(17) 0.5572(5) 0.091(6) Uani 1 1 d U . . C22 C 0.5635(11) 0.5814(18) 0.4829(4) 0.102(9) Uani 1 1 d . . . C23 C 0.3013(3) 0.1592(8) 0.6594(2) 0.027(2) Uani 1 1 d . . . C24 C 0.3085(5) 0.0979(9) 0.6820(3) 0.052(4) Uani 1 1 d . . . H24 H 0.3204 0.1238 0.6995 0.063 Uiso 1 1 calc R . . C25 C 0.2989(6) 0.0000(10) 0.6796(4) 0.065(5) Uani 1 1 d . . . H25 H 0.3036 -0.0403 0.6956 0.079 Uiso 1 1 calc R . . C26 C 0.2830(4) -0.0394(10) 0.6550(3) 0.047(3) Uani 1 1 d . . . H26 H 0.2769 -0.1073 0.6535 0.056 Uiso 1 1 calc R . . C27 C 0.2757(4) 0.0192(10) 0.6325(3) 0.046(3) Uani 1 1 d . . . H27 H 0.2646 -0.0083 0.6150 0.055 Uiso 1 1 calc R . . C28 C 0.2841(4) 0.1172(9) 0.6342(2) 0.036(3) Uani 1 1 d . . . H28 H 0.2781 0.1569 0.6182 0.043 Uiso 1 1 calc R . . C29 C 0.3056(4) 0.3468(8) 0.6307(2) 0.030(2) Uani 1 1 d . . . C30 C 0.2632(4) 0.3464(10) 0.6169(2) 0.042(3) Uani 1 1 d . . . H30 H 0.2420 0.3074 0.6237 0.051 Uiso 1 1 calc R . . C31 C 0.2520(5) 0.4026(13) 0.5933(3) 0.057(4) Uani 1 1 d . . . H31 H 0.2237 0.3990 0.5833 0.069 Uiso 1 1 calc R . . C32 C 0.2821(6) 0.4635(14) 0.5844(3) 0.069(5) Uani 1 1 d . . . H32 H 0.2738 0.5045 0.5688 0.083 Uiso 1 1 calc R . . C33 C 0.3243(5) 0.4657(11) 0.5979(3) 0.050(4) Uani 1 1 d . . . H33 H 0.3452 0.5067 0.5914 0.060 Uiso 1 1 calc R . . C34 C 0.3352(4) 0.4072(8) 0.6207(2) 0.034(3) Uani 1 1 d . . . H34 H 0.3641 0.4083 0.6299 0.041 Uiso 1 1 calc R . . C35 C 0.3775(3) 0.2772(7) 0.6720(2) 0.0200(19) Uani 1 1 d . . . H35A H 0.3891 0.3423 0.6779 0.024 Uiso 1 1 calc R . . H35B H 0.3846 0.2325 0.6879 0.024 Uiso 1 1 calc R . . C36 C 0.4080(3) 0.1428(7) 0.6499(2) 0.024(2) Uani 1 1 d . . . C37 C 0.3907(3) 0.0909(8) 0.6259(2) 0.023(2) Uani 1 1 d . . . C38 C 0.3974(4) -0.0085(7) 0.6254(2) 0.027(2) Uani 1 1 d . . . H38 H 0.3859 -0.0442 0.6093 0.032 Uiso 1 1 calc R . . C39 C 0.4207(4) -0.0590(8) 0.6479(2) 0.031(2) Uani 1 1 d . . . C40 C 0.4399(3) -0.0039(8) 0.6705(2) 0.028(2) Uani 1 1 d . . . H40 H 0.4571 -0.0363 0.6855 0.034 Uiso 1 1 calc R . . C41 C 0.4345(3) 0.0970(7) 0.6719(2) 0.022(2) Uani 1 1 d . . . C42 C 0.4270(5) -0.1706(9) 0.6460(3) 0.051(4) Uani 1 1 d . . . C43 C 0.3847(7) -0.2200(11) 0.6395(4) 0.084(7) Uani 1 1 d . . . H43A H 0.3893 -0.2904 0.6379 0.126 Uiso 1 1 calc R . . H43B H 0.3695 -0.1950 0.6219 0.126 Uiso 1 1 calc R . . H43C H 0.3675 -0.2074 0.6543 0.126 Uiso 1 1 calc R . . C44 C 0.4521(7) -0.2130(10) 0.6719(5) 0.100(8) Uani 1 1 d . . . H44A H 0.4391 -0.1921 0.6880 0.150 Uiso 1 1 calc R . . H44B H 0.4820 -0.1900 0.6739 0.150 Uiso 1 1 calc R . . H44C H 0.4516 -0.2844 0.6707 0.150 Uiso 1 1 calc R . . C45 C 0.4522(9) -0.1899(12) 0.6211(5) 0.109(9) Uani 1 1 d . . . H45A H 0.4558 -0.2603 0.6188 0.163 Uiso 1 1 calc R . . H45B H 0.4807 -0.1587 0.6247 0.163 Uiso 1 1 calc R . . H45C H 0.4360 -0.1626 0.6041 0.163 Uiso 1 1 calc R . . C46 C 0.3694(3) 0.1404(8) 0.5993(2) 0.027(2) Uani 1 1 d . . . H46A H 0.3403 0.1125 0.5936 0.032 Uiso 1 1 calc R . . H46B H 0.3662 0.2111 0.6026 0.032 Uiso 1 1 calc R . . C47 C 0.3966(3) 0.1249(8) 0.5768(2) 0.025(2) Uani 1 1 d . . . C48 C 0.4357(3) 0.1739(8) 0.5773(2) 0.025(2) Uani 1 1 d . . . C49 C 0.4635(3) 0.1545(8) 0.5583(2) 0.025(2) Uani 1 1 d . . . C50 C 0.4509(4) 0.0829(8) 0.5380(2) 0.028(2) Uani 1 1 d . . . H50 H 0.4700 0.0677 0.5252 0.034 Uiso 1 1 calc R . . C51 C 0.4122(4) 0.0341(8) 0.5361(2) 0.032(2) Uani 1 1 d . . . C52 C 0.3851(4) 0.0563(8) 0.5557(2) 0.029(2) Uani 1 1 d . . . H52 H 0.3582 0.0236 0.5547 0.035 Uiso 1 1 calc R . . C53 C 0.3986(5) -0.0473(9) 0.5145(2) 0.042(3) Uani 1 1 d . . . C54 C 0.4303(5) -0.0581(11) 0.4942(3) 0.056(4) Uani 1 1 d . . . H54A H 0.4303 0.0016 0.4832 0.084 Uiso 1 1 calc R . . H54B H 0.4219 -0.1136 0.4819 0.084 Uiso 1 1 calc R . . H54C H 0.4593 -0.0694 0.5043 0.084 Uiso 1 1 calc R . . C55 C 0.3965(6) -0.1443(10) 0.5301(3) 0.060(4) Uani 1 1 d . . . H55A H 0.3875 -0.1967 0.5168 0.089 Uiso 1 1 calc R . . H55B H 0.3756 -0.1386 0.5431 0.089 Uiso 1 1 calc R . . H55C H 0.4250 -0.1595 0.5403 0.089 Uiso 1 1 calc R . . C56 C 0.3532(5) -0.0247(11) 0.4990(3) 0.054(4) Uani 1 1 d . . . H56A H 0.3546 0.0325 0.4871 0.081 Uiso 1 1 calc R . . H56B H 0.3336 -0.0113 0.5124 0.081 Uiso 1 1 calc R . . H56C H 0.3426 -0.0810 0.4876 0.081 Uiso 1 1 calc R . . C57 C 0.4365(4) 0.3394(8) 0.5925(2) 0.027(2) Uani 1 1 d . . . H57A H 0.4048 0.3463 0.5914 0.032 Uiso 1 1 calc R . . H57B H 0.4447 0.3590 0.5745 0.032 Uiso 1 1 calc R . . C58 C 0.4590(4) 0.4027(7) 0.6151(2) 0.026(2) Uani 1 1 d . . . H58A H 0.4902 0.3868 0.6180 0.031 Uiso 1 1 calc R . . H58B H 0.4476 0.3880 0.6325 0.031 Uiso 1 1 calc R . . C59 C 0.4535(5) 0.5112(9) 0.6089(3) 0.042(3) Uani 1 1 d . . . H59A H 0.4651 0.5266 0.5919 0.062 Uiso 1 1 calc R . . H59B H 0.4690 0.5489 0.6243 0.062 Uiso 1 1 calc R . . H59C H 0.4228 0.5280 0.6066 0.062 Uiso 1 1 calc R . . C60 C 0.5073(3) 0.2045(8) 0.5610(2) 0.026(2) Uani 1 1 d . . . H60A H 0.5185 0.1997 0.5431 0.032 Uiso 1 1 calc R . . H60B H 0.5038 0.2745 0.5651 0.032 Uiso 1 1 calc R . . C61 C 0.5395(3) 0.1598(8) 0.5835(2) 0.025(2) Uani 1 1 d . . . C62 C 0.5605(3) 0.2125(7) 0.6061(2) 0.024(2) Uani 1 1 d . . . C63 C 0.5834(3) 0.1655(8) 0.6294(2) 0.026(2) Uani 1 1 d . . . C64 C 0.5904(4) 0.0670(9) 0.6274(2) 0.036(3) Uani 1 1 d . . . H64 H 0.6068 0.0352 0.6427 0.043 Uiso 1 1 calc R . . C65 C 0.5751(4) 0.0113(9) 0.6044(3) 0.036(3) Uani 1 1 d . . . C66 C 0.5474(4) 0.0603(8) 0.5831(2) 0.033(3) Uani 1 1 d . . . H66 H 0.5337 0.0232 0.5679 0.040 Uiso 1 1 calc R . . C67 C 0.5887(6) -0.0941(11) 0.6009(3) 0.063(4) Uani 1 1 d . . . C68 C 0.6321(8) -0.0880(17) 0.5898(9) 0.19(2) Uani 1 1 d . . . H68A H 0.6412 -0.1537 0.5852 0.287 Uiso 1 1 calc R . . H68B H 0.6539 -0.0594 0.6040 0.287 Uiso 1 1 calc R . . H68C H 0.6288 -0.0471 0.5732 0.287 Uiso 1 1 calc R . . C69 C 0.5935(13) -0.1470(14) 0.6284(5) 0.161(16) Uani 1 1 d . . . H69A H 0.5995 -0.2162 0.6256 0.242 Uiso 1 1 calc R . . H69B H 0.5667 -0.1408 0.6363 0.242 Uiso 1 1 calc R . . H69C H 0.6173 -0.1182 0.6410 0.242 Uiso 1 1 calc R . . C70 C 0.5565(7) -0.1516(11) 0.5815(4) 0.077(5) Uani 1 1 d . . . H70A H 0.5298 -0.1583 0.5894 0.115 Uiso 1 1 calc R . . H70B H 0.5683 -0.2165 0.5786 0.115 Uiso 1 1 calc R . . H70C H 0.5505 -0.1175 0.5637 0.115 Uiso 1 1 calc R . . C71 C 0.5681(4) 0.3666(9) 0.5836(2) 0.033(3) Uani 1 1 d . A . H71A H 0.5457 0.4168 0.5781 0.040 Uiso 1 1 calc R . . H71B H 0.5672 0.3199 0.5681 0.040 Uiso 1 1 calc R . . C72 C 0.5977(3) 0.2179(9) 0.6568(2) 0.027(2) Uani 1 1 d . . . H72A H 0.5902 0.2880 0.6550 0.033 Uiso 1 1 calc R . . H72B H 0.6294 0.2126 0.6619 0.033 Uiso 1 1 calc R . . C73 C 0.5753(3) 0.1716(8) 0.6794(2) 0.027(2) Uani 1 1 d . . . C74 C 0.5324(3) 0.1952(7) 0.6815(2) 0.021(2) Uani 1 1 d . . . C75 C 0.5083(3) 0.1382(8) 0.6971(2) 0.024(2) Uani 1 1 d . . . C76 C 0.5291(3) 0.0629(8) 0.7133(2) 0.024(2) Uani 1 1 d . . . H76 H 0.5131 0.0258 0.7247 0.029 Uiso 1 1 calc R . . C77 C 0.5725(3) 0.0410(8) 0.7130(2) 0.026(2) Uani 1 1 d . . . C78 C 0.5948(3) 0.0967(9) 0.6958(2) 0.031(2) Uani 1 1 d . . . H78 H 0.6244 0.0828 0.6953 0.038 Uiso 1 1 calc R . . C79 C 0.5946(4) -0.0421(9) 0.7310(2) 0.035(3) Uani 1 1 d . . . C80 C 0.6276(6) 0.0071(13) 0.7538(4) 0.069(5) Uani 1 1 d . . . H80A H 0.6126 0.0543 0.7641 0.104 Uiso 1 1 calc R . . H80B H 0.6498 0.0409 0.7452 0.104 Uiso 1 1 calc R . . H80C H 0.6412 -0.0429 0.7666 0.104 Uiso 1 1 calc R . . C81 C 0.6202(6) -0.1065(12) 0.7138(3) 0.066(5) Uani 1 1 d . . . H81A H 0.6364 -0.1552 0.7258 0.100 Uiso 1 1 calc R . . H81B H 0.6403 -0.0660 0.7052 0.100 Uiso 1 1 calc R . . H81C H 0.6003 -0.1396 0.6994 0.100 Uiso 1 1 calc R . . C82 C 0.5647(6) -0.1014(13) 0.7455(4) 0.075(6) Uani 1 1 d . . . H82A H 0.5443 -0.1365 0.7318 0.112 Uiso 1 1 calc R . . H82B H 0.5487 -0.0581 0.7563 0.112 Uiso 1 1 calc R . . H82C H 0.5814 -0.1484 0.7578 0.112 Uiso 1 1 calc R . . C83 C 0.5251(4) 0.3666(7) 0.6779(2) 0.028(2) Uani 1 1 d . . . H83A H 0.5235 0.4159 0.6629 0.033 Uiso 1 1 calc R . . H83B H 0.5554 0.3637 0.6871 0.033 Uiso 1 1 calc R . . C84 C 0.4963(4) 0.3981(8) 0.6987(2) 0.031(2) Uani 1 1 d . . . H84A H 0.5003 0.3529 0.7147 0.037 Uiso 1 1 calc R . . H84B H 0.4657 0.3945 0.6900 0.037 Uiso 1 1 calc R . . C85 C 0.5069(5) 0.5025(9) 0.7087(3) 0.046(3) Uani 1 1 d . . . H85A H 0.5377 0.5075 0.7158 0.068 Uiso 1 1 calc R . . H85B H 0.4902 0.5185 0.7236 0.068 Uiso 1 1 calc R . . H85C H 0.4994 0.5482 0.6933 0.068 Uiso 1 1 calc R . . C86 C 0.4596(3) 0.1537(7) 0.6959(2) 0.022(2) Uani 1 1 d . . . H86A H 0.4507 0.1317 0.7135 0.027 Uiso 1 1 calc R . . H86B H 0.4529 0.2241 0.6936 0.027 Uiso 1 1 calc R . . C87 C 0.6585(4) 0.3259(9) 0.5978(2) 0.039(3) Uani 1 1 d . A . C88 C 0.6595(6) 0.2585(11) 0.5762(3) 0.059(4) Uani 1 1 d . . . H88 H 0.6429 0.2699 0.5586 0.071 Uiso 1 1 calc R . . C89 C 0.6850(6) 0.1748(12) 0.5807(3) 0.062(4) Uani 1 1 d . . . H89 H 0.6859 0.1291 0.5662 0.074 Uiso 1 1 calc R . . C90 C 0.7091(6) 0.1584(12) 0.6067(3) 0.060(4) Uani 1 1 d . . . H90 H 0.7274 0.1030 0.6097 0.072 Uiso 1 1 calc R . . C91 C 0.7062(4) 0.2240(9) 0.6284(2) 0.036(3) Uani 1 1 d . . . H91 H 0.7222 0.2130 0.6463 0.043 Uiso 1 1 calc R . . C92 C 0.6798(4) 0.3051(8) 0.6234(2) 0.030(2) Uani 1 1 d . . . H92 H 0.6764 0.3474 0.6384 0.036 Uiso 1 1 calc R . . C93 C 0.6224(4) 0.4992(7) 0.6199(2) 0.027(2) Uani 1 1 d . A . C94 C 0.5848(4) 0.5238(8) 0.6305(3) 0.036(3) Uani 1 1 d . . . H94 H 0.5578 0.4993 0.6218 0.043 Uiso 1 1 calc R . . C95 C 0.5863(5) 0.5829(9) 0.6535(3) 0.046(3) Uani 1 1 d . . . H95 H 0.5604 0.5986 0.6604 0.055 Uiso 1 1 calc R . . C96 C 0.6248(5) 0.6193(9) 0.6664(3) 0.044(3) Uani 1 1 d . . . H96 H 0.6255 0.6601 0.6822 0.052 Uiso 1 1 calc R . . C97 C 0.6624(5) 0.5965(9) 0.6564(3) 0.045(3) Uani 1 1 d . . . H97 H 0.6892 0.6219 0.6652 0.054 Uiso 1 1 calc R . . C98 C 0.6612(4) 0.5358(9) 0.6332(3) 0.037(3) Uani 1 1 d . . . H98 H 0.6872 0.5196 0.6265 0.044 Uiso 1 1 calc R . . O1 O 0.1991(2) 0.3211(6) 0.67576(18) 0.0382(19) Uani 1 1 d . . . O2 O 0.2977(3) 0.2143(6) 0.74092(17) 0.0356(19) Uani 1 1 d . . . O3 O 0.2671(3) 0.5416(6) 0.65425(16) 0.0356(19) Uani 1 1 d . . . O4 O 0.4112(3) 0.5393(6) 0.67019(19) 0.040(2) Uani 1 1 d . . . O5 O 0.3232(4) 0.7680(7) 0.6981(2) 0.071(4) Uani 1 1 d . . . O6 O 0.3970(3) 0.6047(6) 0.7597(2) 0.045(2) Uani 1 1 d . . . O7 O 0.4328(2) 0.2950(6) 0.74578(15) 0.0321(18) Uani 1 1 d . . . O8 O 0.3415(3) 0.3777(7) 0.80594(17) 0.046(2) Uani 1 1 d . . . O9 O 0.3001(3) 0.6726(7) 0.77946(19) 0.050(2) Uani 1 1 d . . . O10 O 0.2260(4) 0.3610(8) 0.7645(3) 0.067(3) Uani 1 1 d . . . O11 O 0.2056(3) 0.6290(7) 0.69820(17) 0.043(2) Uani 1 1 d . . . O12 O 0.5383(4) 0.6052(8) 0.5528(2) 0.058(3) Uani 1 1 d . A . O13 O 0.5687(4) 0.3485(9) 0.5148(3) 0.078(4) Uani 1 1 d . A . O14 O 0.7052(4) 0.2449(8) 0.5161(2) 0.064(3) Uani 1 1 d . A . O15 O 0.6198(5) 0.3816(11) 0.4449(3) 0.085(4) Uani 1 1 d . A . O16 O 0.7423(4) 0.5057(10) 0.4829(2) 0.070(3) Uani 1 1 d . A . O17 O 0.6650(4) 0.6915(8) 0.4509(2) 0.061(3) Uani 1 1 d . A . O18 O 0.7382(8) 0.7738(15) 0.5295(4) 0.164(10) Uani 1 1 d . A . O19 O 0.6006(11) 0.8086(11) 0.5238(4) 0.242(18) Uani 1 1 d . A . O20 O 0.6707(4) 0.6761(8) 0.5854(2) 0.069(3) Uani 1 1 d . A . O21 O 0.7745(8) 0.460(2) 0.5664(4) 0.187(11) Uani 1 1 d . A . O22 O 0.5307(6) 0.5652(15) 0.4730(3) 0.120(8) Uani 1 1 d . A . O23 O 0.3995(2) 0.2438(5) 0.65036(14) 0.0209(14) Uani 1 1 d . . . O24 O 0.4489(2) 0.2406(5) 0.59860(14) 0.0228(15) Uani 1 1 d . . . O25 O 0.5574(2) 0.3155(5) 0.60722(15) 0.0290(16) Uani 1 1 d . . . O26 O 0.5129(2) 0.2724(5) 0.66587(14) 0.0234(15) Uani 1 1 d . . . P1 P 0.31808(8) 0.28699(19) 0.66400(5) 0.0208(5) Uani 1 1 d . . . P2 P 0.62164(9) 0.42683(19) 0.58893(6) 0.0257(6) Uani 1 1 d . . . Ir1 Ir 0.290581(12) 0.37929(3) 0.697590(8) 0.01887(10) Uani 1 1 d . . . Ir2 Ir 0.349195(12) 0.40948(3) 0.745322(8) 0.02076(10) Uani 1 1 d . . . Ir3 Ir 0.274815(13) 0.51369(3) 0.736006(8) 0.02289(10) Uani 1 1 d . . . Ir4 Ir 0.338443(13) 0.54939(3) 0.705161(8) 0.02263(10) Uani 1 1 d . . . Ir5 Ir 0.62073(3) 0.51550(6) 0.547161(17) 0.02341(18) Uani 0.6821(15) 1 d P A . Ir5A Ir 0.63899(8) 0.53269(15) 0.55513(4) 0.0332(4) Uani 0.3179(15) 1 d P A 1 Ir6 Ir 0.65586(3) 0.43180(5) 0.503055(15) 0.02733(18) Uani 0.6821(15) 1 d P A . Ir6A Ir 0.67652(8) 0.45677(18) 0.51129(5) 0.0459(5) Uani 0.3179(15) 1 d P A 1 Ir7 Ir 0.62583(3) 0.61718(5) 0.499982(16) 0.0359(2) Uani 0.6821(15) 1 d P A . Ir7A Ir 0.64813(6) 0.64529(13) 0.51063(4) 0.0390(5) Uani 0.3179(15) 1 d P A 1 Ir8 Ir 0.70058(3) 0.57306(6) 0.533744(14) 0.0402(2) Uani 0.6821(15) 1 d P A . Ir8A Ir 0.59070(5) 0.49374(12) 0.50497(3) 0.0390(5) Uani 0.3179(15) 1 d P A 1 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 C1 0.032(6) 0.023(5) 0.029(5) 0.004(4) 0.007(5) 0.009(4) C2 0.016(5) 0.028(6) 0.038(6) 0.002(5) 0.013(4) 0.003(4) C3 0.032(6) 0.032(6) 0.023(5) -0.001(5) 0.008(4) 0.008(5) C4 0.034(6) 0.014(5) 0.044(7) 0.003(5) 0.010(5) 0.000(4) C5 0.064(9) 0.033(7) 0.047(8) 0.001(6) 0.029(7) 0.004(6) C6 0.030(6) 0.026(6) 0.036(6) 0.005(5) 0.001(5) 0.011(5) C7 0.022(5) 0.029(5) 0.021(5) 0.004(4) -0.001(4) 0.000(4) C8 0.047(7) 0.033(6) 0.028(6) 0.003(5) 0.006(5) 0.014(5) C9 0.036(6) 0.037(6) 0.024(5) -0.003(5) 0.001(5) 0.019(5) C10 0.039(7) 0.042(7) 0.044(7) 0.015(6) 0.023(6) 0.014(6) C11 0.031(6) 0.032(6) 0.029(6) 0.000(5) 0.015(5) 0.009(5) C12 0.067(10) 0.030(7) 0.062(10) 0.014(6) -0.011(8) 0.000(7) C13 0.057(5) 0.053(5) 0.055(5) -0.002(4) 0.002(4) 0.001(4) C14 0.045(8) 0.032(7) 0.066(9) 0.014(6) 0.011(7) 0.014(6) C15 0.053(9) 0.089(13) 0.057(11) -0.016(9) 0.007(8) -0.010(9) C16 0.064(9) 0.051(8) 0.034(7) 0.011(6) -0.005(7) -0.015(7) C17 0.054(7) 0.020(5) 0.033(6) 0.007(5) 0.010(5) -0.004(5) C18 0.107(8) 0.101(8) 0.098(8) 0.004(5) 0.021(5) -0.003(5) C19 0.18(2) 0.036(8) 0.042(9) 0.001(7) 0.050(11) 0.009(11) C20 0.077(12) 0.038(8) 0.099(14) 0.008(9) 0.014(10) -0.031(8) C21 0.087(7) 0.091(7) 0.091(7) -0.006(5) 0.003(5) 0.001(5) C22 0.17(3) 0.081(15) 0.056(12) 0.009(11) 0.035(15) 0.048(17) C23 0.023(5) 0.023(5) 0.038(6) -0.006(5) 0.011(4) 0.003(4) C24 0.085(11) 0.023(6) 0.046(8) -0.001(6) 0.000(7) -0.001(6) C25 0.100(13) 0.023(7) 0.071(11) 0.004(7) 0.003(9) 0.002(7) C26 0.039(7) 0.038(7) 0.065(9) -0.018(7) 0.013(6) -0.010(6) C27 0.029(6) 0.053(8) 0.059(9) -0.033(7) 0.018(6) -0.016(6) C28 0.028(6) 0.046(7) 0.034(6) -0.012(5) 0.007(5) -0.004(5) C29 0.033(6) 0.035(6) 0.020(5) -0.006(4) 0.001(4) 0.019(5) C30 0.041(7) 0.057(8) 0.029(6) -0.008(6) 0.006(5) 0.020(6) C31 0.063(9) 0.082(11) 0.023(6) -0.005(7) -0.008(6) 0.042(9) C32 0.093(13) 0.090(13) 0.026(7) 0.018(8) 0.014(8) 0.051(11) C33 0.070(10) 0.051(8) 0.035(7) 0.012(6) 0.025(7) 0.032(7) C34 0.050(7) 0.029(6) 0.028(6) 0.005(5) 0.018(5) 0.014(5) C35 0.021(5) 0.020(5) 0.021(5) -0.002(4) 0.007(4) 0.007(4) C36 0.025(5) 0.017(5) 0.034(6) -0.002(4) 0.016(4) 0.002(4) C37 0.021(5) 0.026(5) 0.024(5) 0.001(4) 0.011(4) 0.003(4) C38 0.034(6) 0.017(5) 0.032(6) -0.005(4) 0.014(5) -0.002(4) C39 0.034(6) 0.021(5) 0.040(6) -0.005(5) 0.014(5) -0.002(4) C40 0.026(5) 0.027(6) 0.034(6) 0.013(5) 0.009(4) 0.007(4) C41 0.016(5) 0.020(5) 0.032(5) 0.000(4) 0.009(4) 0.003(4) C42 0.071(10) 0.016(6) 0.065(9) -0.002(6) 0.012(7) 0.004(6) C43 0.133(17) 0.035(8) 0.073(11) 0.014(8) -0.024(11) -0.046(10) C44 0.134(18) 0.015(7) 0.128(18) -0.003(9) -0.056(14) 0.024(9) C45 0.19(3) 0.030(8) 0.127(18) 0.006(10) 0.096(18) 0.035(12) C46 0.022(5) 0.034(6) 0.025(5) -0.004(4) 0.008(4) 0.000(4) C47 0.030(5) 0.028(5) 0.018(5) -0.002(4) 0.005(4) 0.004(4) C48 0.034(6) 0.024(5) 0.018(5) -0.002(4) 0.006(4) -0.002(4) C49 0.028(5) 0.024(5) 0.024(5) 0.001(4) 0.010(4) -0.004(4) C50 0.031(6) 0.027(6) 0.029(6) -0.009(4) 0.012(5) 0.005(5) C51 0.047(7) 0.026(6) 0.025(5) -0.010(4) 0.009(5) -0.005(5) C52 0.032(6) 0.030(6) 0.026(5) -0.008(4) 0.006(4) -0.009(5) C53 0.063(9) 0.035(7) 0.030(6) -0.012(5) 0.018(6) -0.018(6) C54 0.074(10) 0.049(8) 0.050(8) -0.034(7) 0.028(7) -0.029(7) C55 0.099(12) 0.037(8) 0.043(8) -0.021(6) 0.011(8) -0.018(8) C56 0.062(9) 0.054(9) 0.043(8) -0.021(7) 0.000(7) -0.020(7) C57 0.033(6) 0.023(5) 0.022(5) -0.001(4) 0.001(4) 0.006(4) C58 0.034(6) 0.021(5) 0.023(5) -0.003(4) 0.004(4) 0.005(4) C59 0.053(8) 0.034(7) 0.036(7) -0.003(5) 0.002(6) 0.003(6) C60 0.030(6) 0.027(5) 0.023(5) -0.004(4) 0.009(4) -0.004(4) C61 0.025(5) 0.031(6) 0.022(5) -0.002(4) 0.015(4) -0.004(4) C62 0.027(5) 0.024(5) 0.023(5) 0.003(4) 0.012(4) 0.000(4) C63 0.026(5) 0.027(5) 0.028(5) -0.006(4) 0.016(4) -0.002(4) C64 0.038(6) 0.041(7) 0.031(6) 0.004(5) 0.012(5) 0.013(5) C65 0.044(7) 0.030(6) 0.038(7) -0.006(5) 0.017(5) 0.007(5) C66 0.043(7) 0.031(6) 0.027(6) -0.009(5) 0.014(5) 0.002(5) C67 0.090(12) 0.038(8) 0.061(10) 0.002(7) 0.014(9) 0.020(8) C68 0.082(16) 0.061(14) 0.45(6) -0.10(2) 0.09(3) 0.011(12) C69 0.33(5) 0.031(10) 0.101(18) -0.002(11) -0.04(2) 0.033(18) C70 0.115(16) 0.030(8) 0.089(13) -0.016(8) 0.031(12) 0.003(9) C71 0.050(7) 0.034(6) 0.017(5) 0.000(4) 0.007(5) -0.015(5) C72 0.015(5) 0.044(7) 0.024(5) -0.002(5) 0.006(4) -0.003(4) C73 0.023(5) 0.036(6) 0.024(5) -0.002(4) 0.008(4) -0.004(4) C74 0.016(5) 0.027(5) 0.022(5) -0.005(4) 0.004(4) -0.001(4) C75 0.026(5) 0.028(5) 0.019(5) -0.002(4) 0.006(4) 0.003(4) C76 0.025(5) 0.024(5) 0.024(5) 0.001(4) 0.009(4) 0.001(4) C77 0.024(5) 0.030(6) 0.027(5) 0.000(4) 0.009(4) 0.010(4) C78 0.021(5) 0.043(7) 0.031(6) -0.004(5) 0.007(4) 0.004(5) C79 0.028(6) 0.043(7) 0.035(6) 0.008(5) 0.009(5) 0.022(5) C80 0.067(11) 0.073(12) 0.061(10) -0.001(9) -0.007(8) 0.027(9) C81 0.079(11) 0.064(10) 0.064(10) 0.020(8) 0.035(9) 0.044(9) C82 0.067(11) 0.078(12) 0.088(13) 0.052(10) 0.041(10) 0.034(9) C83 0.032(6) 0.013(5) 0.037(6) -0.003(4) 0.003(5) -0.004(4) C84 0.035(6) 0.028(6) 0.029(6) -0.004(5) 0.004(5) -0.003(5) C85 0.050(8) 0.032(7) 0.057(8) -0.021(6) 0.015(6) -0.003(6) C86 0.021(5) 0.023(5) 0.023(5) 0.002(4) 0.004(4) 0.003(4) C87 0.058(8) 0.035(7) 0.025(6) 0.008(5) 0.011(5) 0.010(6) C88 0.095(12) 0.045(8) 0.035(7) 0.002(6) 0.004(7) 0.031(8) C89 0.088(12) 0.062(10) 0.033(7) -0.005(7) -0.002(7) 0.032(9) C90 0.084(11) 0.059(9) 0.039(8) 0.007(7) 0.019(7) 0.039(9) C91 0.031(6) 0.045(7) 0.030(6) 0.009(5) 0.002(5) 0.003(5) C92 0.032(6) 0.029(6) 0.028(6) -0.002(5) 0.000(4) -0.002(5) C93 0.033(6) 0.019(5) 0.028(5) 0.002(4) 0.004(4) -0.003(4) C94 0.033(6) 0.023(6) 0.053(8) -0.002(5) 0.014(5) 0.001(5) C95 0.057(8) 0.027(6) 0.060(9) -0.005(6) 0.026(7) -0.007(6) C96 0.066(9) 0.025(6) 0.041(7) -0.005(5) 0.010(6) -0.005(6) C97 0.052(8) 0.033(7) 0.047(8) -0.016(6) -0.002(6) -0.008(6) C98 0.032(6) 0.034(6) 0.044(7) -0.009(5) 0.006(5) 0.003(5) O1 0.023(4) 0.041(5) 0.048(5) 0.000(4) -0.002(4) 0.000(4) O2 0.033(4) 0.029(4) 0.045(5) 0.022(4) 0.009(4) 0.000(3) O3 0.043(5) 0.034(4) 0.029(4) 0.008(3) 0.001(4) 0.019(4) O4 0.032(4) 0.033(5) 0.060(6) 0.007(4) 0.029(4) 0.004(4) O5 0.116(10) 0.020(5) 0.092(8) 0.011(5) 0.067(7) 0.024(5) O6 0.045(5) 0.028(4) 0.057(6) -0.012(4) -0.016(4) -0.002(4) O7 0.029(4) 0.039(5) 0.028(4) -0.007(3) 0.004(3) 0.013(4) O8 0.062(6) 0.050(6) 0.027(5) 0.004(4) 0.005(4) 0.021(5) O9 0.058(6) 0.045(5) 0.043(5) -0.015(5) -0.005(4) 0.020(5) O10 0.070(7) 0.052(6) 0.092(8) 0.025(6) 0.055(7) 0.012(5) O11 0.031(4) 0.061(6) 0.037(5) 0.006(4) 0.007(4) 0.022(4) O12 0.075(8) 0.047(6) 0.048(6) 0.013(5) -0.007(5) -0.001(6) O13 0.077(8) 0.087(9) 0.079(8) -0.040(7) 0.043(7) -0.045(7) O14 0.068(7) 0.052(7) 0.073(7) 0.012(6) 0.012(6) 0.012(6) O15 0.095(10) 0.113(11) 0.046(7) 0.018(7) 0.004(7) -0.004(8) O16 0.086(9) 0.090(9) 0.039(6) -0.001(6) 0.019(6) 0.011(7) O17 0.100(9) 0.050(6) 0.036(5) 0.016(5) 0.021(5) 0.016(6) O18 0.26(3) 0.127(16) 0.108(13) -0.065(12) 0.048(15) -0.113(18) O19 0.60(5) 0.054(9) 0.127(14) 0.046(9) 0.23(2) 0.120(18) O20 0.104(9) 0.046(6) 0.063(7) 0.018(6) 0.033(7) -0.007(6) O21 0.152(19) 0.29(3) 0.098(14) 0.022(17) -0.038(13) 0.07(2) O22 0.130(15) 0.170(18) 0.067(10) -0.001(10) 0.039(10) -0.087(14) O23 0.023(3) 0.014(3) 0.028(4) -0.001(3) 0.011(3) 0.007(3) O24 0.031(4) 0.018(3) 0.020(3) -0.004(3) 0.004(3) 0.002(3) O25 0.038(4) 0.023(4) 0.027(4) -0.003(3) 0.010(3) -0.013(3) O26 0.027(4) 0.020(4) 0.023(4) 0.003(3) 0.003(3) -0.001(3) P1 0.0192(12) 0.0206(12) 0.0226(12) -0.0022(10) 0.0035(10) 0.0048(10) P2 0.0354(15) 0.0197(13) 0.0228(13) 0.0037(10) 0.0070(11) -0.0034(11) Ir1 0.01787(18) 0.01854(19) 0.02076(19) 0.00056(14) 0.00473(14) 0.00491(14) Ir2 0.0227(2) 0.0201(2) 0.01957(19) 0.00139(14) 0.00355(15) 0.00625(15) Ir3 0.0252(2) 0.0231(2) 0.0217(2) 0.00120(15) 0.00769(15) 0.00958(16) Ir4 0.0269(2) 0.01567(19) 0.0266(2) 0.00307(15) 0.00843(16) 0.00449(15) Ir5 0.0342(5) 0.0178(3) 0.0176(4) 0.0020(3) 0.0017(3) -0.0042(3) Ir5A 0.0417(12) 0.0325(10) 0.0257(10) 0.0071(7) 0.0060(8) -0.0074(8) Ir6 0.0311(4) 0.0256(4) 0.0244(4) -0.0008(3) 0.0014(3) -0.0038(3) Ir6A 0.0419(12) 0.0532(12) 0.0458(12) 0.0167(10) 0.0176(10) 0.0109(10) Ir7 0.0579(6) 0.0252(4) 0.0271(4) 0.0076(3) 0.0148(4) 0.0049(4) Ir7A 0.0356(9) 0.0374(9) 0.0420(10) 0.0149(7) -0.0015(8) -0.0161(7) Ir8 0.0479(4) 0.0472(5) 0.0263(4) -0.0086(3) 0.0081(3) -0.0259(3) Ir8A 0.0381(9) 0.0440(9) 0.0334(8) 0.0063(7) -0.0001(6) -0.0080(7) _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 C1 O1 1.136(13) . ? C1 Ir1 1.882(11) . ? C2 O2 1.179(13) . ? C2 Ir1 2.034(11) . ? C2 Ir2 2.200(11) . ? C3 O3 1.161(13) . ? C3 Ir1 2.080(11) . ? C3 Ir4 2.151(11) . ? C4 O4 1.141(13) . ? C4 Ir4 1.907(11) . ? C5 O5 1.140(16) . ? C5 Ir4 1.906(13) . ? C6 O6 1.154(14) . ? C6 Ir2 2.115(12) . ? C6 Ir4 2.131(11) . ? C7 O7 1.143(12) . ? C7 Ir2 1.909(10) . ? C8 O8 1.146(14) . ? C8 Ir2 1.893(12) . ? C9 O9 1.135(14) . ? C9 Ir3 1.928(12) . ? C10 O10 1.135(15) . ? C10 Ir3 1.915(12) . ? C11 O11 1.138(14) . ? C11 Ir3 1.933(11) . ? C12 O12 1.122(19) . ? C12 Ir5 1.787(19) . ? C12 Ir5A 2.198(18) . ? C12 Ir8A 2.628(18) . ? C13 O13 1.179(18) . ? C13 Ir8A 1.453(16) . ? C13 Ir5 2.076(16) . ? C13 Ir6 2.157(17) . ? C14 O14 1.094(16) . ? C14 Ir6 1.922(13) . ? C14 Ir6A 1.988(13) . ? C15 O15 1.072(19) . ? C15 Ir6 1.911(18) . ? C15 Ir6A 2.560(18) . ? C16 O16 1.132(18) . ? C16 Ir6A 1.648(16) . ? C16 Ir8 2.168(16) . ? C16 Ir6 2.195(15) . ? C17 O17 1.112(14) . ? C17 Ir7 1.915(12) . ? C17 Ir7A 2.049(12) . ? C18 O18 1.04(3) . ? C18 Ir8 1.97(3) . ? C18 Ir7A 2.60(3) . ? C19 O19 1.08(2) . ? C19 Ir7A 1.786(19) . ? C19 Ir7 1.945(16) . ? C20 O20 1.20(2) . ? C20 Ir5A 1.470(16) . ? C20 Ir5 2.070(17) . ? C20 Ir8 2.23(2) . ? C21 O21 1.20(3) . ? C21 Ir8 1.87(2) . ? C22 O22 1.09(3) . ? C22 Ir8A 1.75(2) . ? C22 Ir7 2.07(4) . ? C23 C24 1.379(17) . ? C23 C28 1.391(16) . ? C23 P1 1.833(11) . ? C24 C25 1.376(19) . ? C24 H24 0.9500 . ? C25 C26 1.35(2) . ? C25 H25 0.9500 . ? C26 C27 1.36(2) . ? C26 H26 0.9500 . ? C27 C28 1.368(18) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C34 1.386(17) . ? C29 C30 1.398(16) . ? C29 P1 1.811(11) . ? C30 C31 1.389(19) . ? C30 H30 0.9500 . ? C31 C32 1.38(3) . ? C31 H31 0.9500 . ? C32 C33 1.39(2) . ? C32 H32 0.9500 . ? C33 C34 1.376(17) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 O23 1.418(11) . ? C35 P1 1.851(10) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C41 1.408(15) . ? C36 C37 1.410(15) . ? C36 O23 1.410(12) . ? C37 C38 1.380(14) . ? C37 C46 1.528(14) . ? C38 C39 1.409(16) . ? C38 H38 0.9500 . ? C39 C40 1.399(16) . ? C39 C42 1.545(15) . ? C40 C41 1.396(14) . ? C40 H40 0.9500 . ? C41 C86 1.523(14) . ? C42 C43 1.48(2) . ? C42 C44 1.51(2) . ? C42 C45 1.57(2) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.502(14) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.394(15) . ? C47 C52 1.403(14) . ? C48 C49 1.390(14) . ? C48 O24 1.401(12) . ? C49 C50 1.409(15) . ? C49 C60 1.520(14) . ? C50 C51 1.377(16) . ? C50 H50 0.9500 . ? C51 C52 1.405(16) . ? C51 C53 1.549(15) . ? C52 H52 0.9500 . ? C53 C54 1.512(18) . ? C53 C55 1.539(19) . ? C53 C56 1.54(2) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 O24 1.428(12) . ? C57 C58 1.498(14) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.522(16) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 C61 1.507(15) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C66 1.386(16) . ? C61 C62 1.401(15) . ? C62 C63 1.407(15) . ? C62 O25 1.417(13) . ? C63 C64 1.372(16) . ? C63 C72 1.530(14) . ? C64 C65 1.384(17) . ? C64 H64 0.9500 . ? C65 C66 1.421(17) . ? C65 C67 1.522(18) . ? C66 H66 0.9500 . ? C67 C70 1.50(3) . ? C67 C69 1.51(3) . ? C67 C68 1.54(3) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 O25 1.431(12) . ? C71 P2 1.854(12) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.533(14) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C78 1.387(16) . ? C73 C74 1.399(14) . ? C74 C75 1.389(14) . ? C74 O26 1.393(12) . ? C75 C76 1.400(14) . ? C75 C86 1.534(14) . ? C76 C77 1.394(14) . ? C76 H76 0.9500 . ? C77 C78 1.397(16) . ? C77 C79 1.538(15) . ? C78 H78 0.9500 . ? C79 C82 1.496(19) . ? C79 C81 1.524(17) . ? C79 C80 1.56(2) . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 O26 1.445(12) . ? C83 C84 1.518(15) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 C85 1.533(16) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 C92 1.361(16) . ? C87 C88 1.405(18) . ? C87 P2 1.813(12) . ? C88 C89 1.40(2) . ? C88 H88 0.9500 . ? C89 C90 1.40(2) . ? C89 H89 0.9500 . ? C90 C91 1.403(19) . ? C90 H90 0.9500 . ? C91 C92 1.386(16) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? C93 C98 1.384(16) . ? C93 C94 1.397(16) . ? C93 P2 1.808(11) . ? C94 C95 1.377(18) . ? C94 H94 0.9500 . ? C95 C96 1.37(2) . ? C95 H95 0.9500 . ? C96 C97 1.38(2) . ? C96 H96 0.9500 . ? C97 C98 1.403(17) . ? C97 H97 0.9500 . ? C98 H98 0.9500 . ? O13 Ir8A 2.182(12) . ? O22 Ir8A 2.46(2) . ? P1 Ir1 2.335(2) . ? P2 Ir5A 2.322(3) . ? P2 Ir5 2.372(3) . ? Ir1 Ir3 2.7262(6) . ? Ir1 Ir4 2.7665(6) . ? Ir1 Ir2 2.7784(6) . ? Ir2 Ir3 2.7139(6) . ? Ir2 Ir4 2.7282(6) . ? Ir3 Ir4 2.7155(6) . ? Ir5 Ir5A 0.684(2) . ? Ir5 Ir8A 2.1569(18) . ? Ir5 Ir7 2.7183(10) . ? Ir5 Ir7A 2.7457(17) . ? Ir5 Ir6A 2.771(2) . ? Ir5 Ir8 2.7922(12) . ? Ir5 Ir6 2.8057(10) . ? Ir5A Ir8 2.391(2) . ? Ir5A Ir7A 2.715(2) . ? Ir5A Ir8A 2.736(3) . ? Ir5A Ir6A 2.792(3) . ? Ir5A Ir7 2.905(2) . ? Ir5A Ir6 3.010(2) . ? Ir6 Ir6A 0.788(3) . ? Ir6 Ir8A 2.2259(19) . ? Ir6 Ir7 2.7049(10) . ? Ir6 Ir8 2.7087(11) . ? Ir6 Ir7A 2.963(2) . ? Ir6A Ir8 2.017(3) . ? Ir6A Ir8A 2.709(3) . ? Ir6A Ir7 2.720(2) . ? Ir6A Ir7A 2.730(3) . ? Ir7 Ir7A 0.8943(18) . ? Ir7 Ir8A 2.0520(19) . ? Ir7 Ir8 2.7262(13) . ? Ir7A Ir8 2.100(2) . ? Ir7A Ir8A 2.735(2) . ? 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 O1 C1 Ir1 176.9(10) . . ? O2 C2 Ir1 146.0(9) . . ? O2 C2 Ir2 132.1(9) . . ? Ir1 C2 Ir2 81.9(4) . . ? O3 C3 Ir1 142.5(10) . . ? O3 C3 Ir4 135.7(9) . . ? Ir1 C3 Ir4 81.7(4) . . ? O4 C4 Ir4 178.3(11) . . ? O5 C5 Ir4 177.9(15) . . ? O6 C6 Ir2 140.6(9) . . ? O6 C6 Ir4 139.3(9) . . ? Ir2 C6 Ir4 80.0(4) . . ? O7 C7 Ir2 178.2(9) . . ? O8 C8 Ir2 178.0(12) . . ? O9 C9 Ir3 178.0(12) . . ? O10 C10 Ir3 175.3(11) . . ? O11 C11 Ir3 178.6(11) . . ? O12 C12 Ir5 179.1(15) . . ? O12 C12 Ir5A 164.3(14) . . ? Ir5 C12 Ir5A 15.86(17) . . ? O12 C12 Ir8A 125.8(12) . . ? Ir5 C12 Ir8A 54.5(5) . . ? Ir5A C12 Ir8A 68.4(5) . . ? O13 C13 Ir8A 111.6(14) . . ? O13 C13 Ir5 143.4(13) . . ? Ir8A C13 Ir5 73.0(7) . . ? O13 C13 Ir6 133.6(12) . . ? Ir8A C13 Ir6 73.2(7) . . ? Ir5 C13 Ir6 83.0(6) . . ? O14 C14 Ir6 172.9(14) . . ? O14 C14 Ir6A 159.6(13) . . ? Ir6 C14 Ir6A 23.18(17) . . ? O15 C15 Ir6 175.5(19) . . ? O15 C15 Ir6A 166.9(15) . . ? Ir6 C15 Ir6A 11.59(16) . . ? O16 C16 Ir6A 158.4(15) . . ? O16 C16 Ir8 139.2(12) . . ? Ir6A C16 Ir8 62.0(5) . . ? O16 C16 Ir6 143.9(13) . . ? Ir6A C16 Ir6 17.2(2) . . ? Ir8 C16 Ir6 76.7(5) . . ? O17 C17 Ir7 176.4(12) . . ? O17 C17 Ir7A 157.4(12) . . ? Ir7 C17 Ir7A 25.80(16) . . ? O18 C18 Ir8 180(4) . . ? O18 C18 Ir7A 127(3) . . ? Ir8 C18 Ir7A 52.5(7) . . ? O19 C19 Ir7A 158(3) . . ? O19 C19 Ir7 175(3) . . ? Ir7A C19 Ir7 27.3(2) . . ? O20 C20 Ir5A 148.5(16) . . ? O20 C20 Ir5 147.9(15) . . ? Ir5A C20 Ir5 10.9(3) . . ? O20 C20 Ir8 131.0(13) . . ? Ir5A C20 Ir8 77.4(9) . . ? Ir5 C20 Ir8 80.8(7) . . ? O21 C21 Ir8 163(2) . . ? O22 C22 Ir8A 118(3) . . ? O22 C22 Ir7 177(2) . . ? Ir8A C22 Ir7 64.4(10) . . ? C24 C23 C28 116.9(11) . . ? C24 C23 P1 118.2(9) . . ? C28 C23 P1 124.7(9) . . ? C25 C24 C23 121.1(14) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C26 C25 C24 121.1(15) . . ? C26 C25 H25 119.5 . . ? C24 C25 H25 119.5 . . ? C25 C26 C27 118.9(13) . . ? C25 C26 H26 120.5 . . ? C27 C26 H26 120.5 . . ? C26 C27 C28 121.5(12) . . ? C26 C27 H27 119.3 . . ? C28 C27 H27 119.3 . . ? C27 C28 C23 120.5(13) . . ? C27 C28 H28 119.8 . . ? C23 C28 H28 119.8 . . ? C34 C29 C30 118.0(11) . . ? C34 C29 P1 121.3(9) . . ? C30 C29 P1 119.8(10) . . ? C31 C30 C29 120.3(14) . . ? C31 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C32 C31 C30 119.9(14) . . ? C32 C31 H31 120.1 . . ? C30 C31 H31 120.1 . . ? C31 C32 C33 120.8(13) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C34 C33 C32 118.5(15) . . ? C34 C33 H33 120.7 . . ? C32 C33 H33 120.7 . . ? C33 C34 C29 122.4(13) . . ? C33 C34 H34 118.8 . . ? C29 C34 H34 118.8 . . ? O23 C35 P1 116.8(7) . . ? O23 C35 H35A 108.1 . . ? P1 C35 H35A 108.1 . . ? O23 C35 H35B 108.1 . . ? P1 C35 H35B 108.1 . . ? H35A C35 H35B 107.3 . . ? C41 C36 C37 121.6(9) . . ? C41 C36 O23 121.1(9) . . ? C37 C36 O23 117.3(9) . . ? C38 C37 C36 118.1(10) . . ? C38 C37 C46 118.2(9) . . ? C36 C37 C46 123.3(9) . . ? C37 C38 C39 122.3(10) . . ? C37 C38 H38 118.9 . . ? C39 C38 H38 118.9 . . ? C40 C39 C38 117.7(10) . . ? C40 C39 C42 122.5(11) . . ? C38 C39 C42 119.6(11) . . ? C41 C40 C39 122.2(10) . . ? C41 C40 H40 118.9 . . ? C39 C40 H40 118.9 . . ? C40 C41 C36 117.8(10) . . ? C40 C41 C86 119.4(9) . . ? C36 C41 C86 122.7(9) . . ? C43 C42 C44 110.2(14) . . ? C43 C42 C39 110.4(13) . . ? C44 C42 C39 112.7(12) . . ? C43 C42 C45 107.1(16) . . ? C44 C42 C45 109.0(17) . . ? C39 C42 C45 107.2(11) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42 C45 H45A 109.5 . . ? C42 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C42 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 C37 109.5(8) . . ? C47 C46 H46A 109.8 . . ? C37 C46 H46A 109.8 . . ? C47 C46 H46B 109.8 . . ? C37 C46 H46B 109.8 . . ? H46A C46 H46B 108.2 . . ? C48 C47 C52 117.6(9) . . ? C48 C47 C46 120.8(9) . . ? C52 C47 C46 121.4(10) . . ? C49 C48 C47 122.3(9) . . ? C49 C48 O24 118.3(9) . . ? C47 C48 O24 119.4(9) . . ? C48 C49 C50 117.7(9) . . ? C48 C49 C60 120.3(9) . . ? C50 C49 C60 121.9(9) . . ? C51 C50 C49 122.7(10) . . ? C51 C50 H50 118.7 . . ? C49 C50 H50 118.7 . . ? C50 C51 C52 117.5(10) . . ? C50 C51 C53 123.2(10) . . ? C52 C51 C53 119.1(10) . . ? C47 C52 C51 122.2(10) . . ? C47 C52 H52 118.9 . . ? C51 C52 H52 118.9 . . ? C54 C53 C55 108.7(12) . . ? C54 C53 C56 110.2(12) . . ? C55 C53 C56 108.2(12) . . ? C54 C53 C51 112.1(10) . . ? C55 C53 C51 108.2(10) . . ? C56 C53 C51 109.4(11) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? O24 C57 C58 108.1(8) . . ? O24 C57 H57A 110.1 . . ? C58 C57 H57A 110.1 . . ? O24 C57 H57B 110.1 . . ? C58 C57 H57B 110.1 . . ? H57A C57 H57B 108.4 . . ? C57 C58 C59 113.0(9) . . ? C57 C58 H58A 109.0 . . ? C59 C58 H58A 109.0 . . ? C57 C58 H58B 109.0 . . ? C59 C58 H58B 109.0 . . ? H58A C58 H58B 107.8 . . ? C58 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C58 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C61 C60 C49 112.2(9) . . ? C61 C60 H60A 109.2 . . ? C49 C60 H60A 109.2 . . ? C61 C60 H60B 109.2 . . ? C49 C60 H60B 109.2 . . ? H60A C60 H60B 107.9 . . ? C66 C61 C62 116.9(10) . . ? C66 C61 C60 119.4(10) . . ? C62 C61 C60 123.6(10) . . ? C61 C62 C63 121.8(10) . . ? C61 C62 O25 121.1(9) . . ? C63 C62 O25 117.0(9) . . ? C64 C63 C62 117.4(10) . . ? C64 C63 C72 119.6(10) . . ? C62 C63 C72 122.8(10) . . ? C63 C64 C65 124.1(11) . . ? C63 C64 H64 118.0 . . ? C65 C64 H64 118.0 . . ? C64 C65 C66 115.7(11) . . ? C64 C65 C67 123.0(12) . . ? C66 C65 C67 121.2(12) . . ? C61 C66 C65 123.1(11) . . ? C61 C66 H66 118.4 . . ? C65 C66 H66 118.4 . . ? C70 C67 C69 106.2(18) . . ? C70 C67 C65 113.3(14) . . ? C69 C67 C65 110.3(14) . . ? C70 C67 C68 110.6(18) . . ? C69 C67 C68 111(2) . . ? C65 C67 C68 105.3(14) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C67 C70 H70A 109.5 . . ? C67 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C67 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? O25 C71 P2 114.8(7) . . ? O25 C71 H71A 108.6 . . ? P2 C71 H71A 108.6 . . ? O25 C71 H71B 108.6 . . ? P2 C71 H71B 108.6 . . ? H71A C71 H71B 107.6 . . ? C63 C72 C73 109.3(9) . . ? C63 C72 H72A 109.8 . . ? C73 C72 H72A 109.8 . . ? C63 C72 H72B 109.8 . . ? C73 C72 H72B 109.8 . . ? H72A C72 H72B 108.3 . . ? C78 C73 C74 118.4(10) . . ? C78 C73 C72 120.8(9) . . ? C74 C73 C72 120.3(10) . . ? C75 C74 O26 119.8(8) . . ? C75 C74 C73 121.0(10) . . ? O26 C74 C73 119.0(9) . . ? C74 C75 C76 118.6(9) . . ? C74 C75 C86 121.4(9) . . ? C76 C75 C86 120.0(9) . . ? C77 C76 C75 121.8(10) . . ? C77 C76 H76 119.1 . . ? C75 C76 H76 119.1 . . ? C76 C77 C78 117.6(10) . . ? C76 C77 C79 120.8(10) . . ? C78 C77 C79 121.6(9) . . ? C73 C78 C77 122.3(10) . . ? C73 C78 H78 118.9 . . ? C77 C78 H78 118.9 . . ? C82 C79 C81 111.3(13) . . ? C82 C79 C77 114.3(10) . . ? C81 C79 C77 110.1(10) . . ? C82 C79 C80 107.0(13) . . ? C81 C79 C80 107.3(12) . . ? C77 C79 C80 106.5(11) . . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C79 C81 H81A 109.5 . . ? C79 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C79 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C79 C82 H82A 109.5 . . ? C79 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C79 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? O26 C83 C84 112.1(9) . . ? O26 C83 H83A 109.2 . . ? C84 C83 H83A 109.2 . . ? O26 C83 H83B 109.2 . . ? C84 C83 H83B 109.2 . . ? H83A C83 H83B 107.9 . . ? C83 C84 C85 111.0(10) . . ? C83 C84 H84A 109.4 . . ? C85 C84 H84A 109.4 . . ? C83 C84 H84B 109.4 . . ? C85 C84 H84B 109.4 . . ? H84A C84 H84B 108.0 . . ? C84 C85 H85A 109.5 . . ? C84 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C84 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C41 C86 C75 110.9(8) . . ? C41 C86 H86A 109.5 . . ? C75 C86 H86A 109.5 . . ? C41 C86 H86B 109.5 . . ? C75 C86 H86B 109.5 . . ? H86A C86 H86B 108.1 . . ? C92 C87 C88 119.5(12) . . ? C92 C87 P2 126.0(9) . . ? C88 C87 P2 114.0(9) . . ? C89 C88 C87 119.7(13) . . ? C89 C88 H88 120.1 . . ? C87 C88 H88 120.1 . . ? C88 C89 C90 119.8(14) . . ? C88 C89 H89 120.1 . . ? C90 C89 H89 120.1 . . ? C89 C90 C91 119.8(13) . . ? C89 C90 H90 120.1 . . ? C91 C90 H90 120.1 . . ? C92 C91 C90 119.0(11) . . ? C92 C91 H91 120.5 . . ? C90 C91 H91 120.5 . . ? C87 C92 C91 121.9(11) . . ? C87 C92 H92 119.0 . . ? C91 C92 H92 119.0 . . ? C98 C93 C94 118.1(11) . . ? C98 C93 P2 119.5(9) . . ? C94 C93 P2 122.4(9) . . ? C95 C94 C93 120.9(12) . . ? C95 C94 H94 119.5 . . ? C93 C94 H94 119.5 . . ? C96 C95 C94 120.8(13) . . ? C96 C95 H95 119.6 . . ? C94 C95 H95 119.6 . . ? C95 C96 C97 119.7(12) . . ? C95 C96 H96 120.2 . . ? C97 C96 H96 120.2 . . ? C96 C97 C98 119.9(12) . . ? C96 C97 H97 120.0 . . ? C98 C97 H97 120.0 . . ? C93 C98 C97 120.7(12) . . ? C93 C98 H98 119.7 . . ? C97 C98 H98 119.7 . . ? C13 O13 Ir8A 38.2(9) . . ? C22 O22 Ir8A 38.8(17) . . ? C36 O23 C35 116.3(7) . . ? C48 O24 C57 114.9(7) . . ? C62 O25 C71 115.6(8) . . ? C74 O26 C83 112.8(7) . . ? C29 P1 C23 107.6(5) . . ? C29 P1 C35 107.4(5) . . ? C23 P1 C35 102.6(5) . . ? C29 P1 Ir1 109.4(3) . . ? C23 P1 Ir1 118.4(3) . . ? C35 P1 Ir1 110.8(3) . . ? C93 P2 C87 106.9(5) . . ? C93 P2 C71 105.2(5) . . ? C87 P2 C71 103.0(6) . . ? C93 P2 Ir5A 106.1(4) . . ? C87 P2 Ir5A 116.0(4) . . ? C71 P2 Ir5A 118.7(4) . . ? C93 P2 Ir5 115.9(3) . . ? C87 P2 Ir5 121.5(4) . . ? C71 P2 Ir5 102.2(4) . . ? Ir5A P2 Ir5 16.72(5) . . ? C1 Ir1 C2 101.4(4) . . ? C1 Ir1 C3 93.8(4) . . ? C2 Ir1 C3 160.1(4) . . ? C1 Ir1 P1 91.6(3) . . ? C2 Ir1 P1 99.6(3) . . ? C3 Ir1 P1 92.8(3) . . ? C1 Ir1 Ir3 100.0(3) . . ? C2 Ir1 Ir3 84.6(3) . . ? C3 Ir1 Ir3 80.0(3) . . ? P1 Ir1 Ir3 166.63(7) . . ? C1 Ir1 Ir4 138.8(3) . . ? C2 Ir1 Ir4 110.6(3) . . ? C3 Ir1 Ir4 50.3(3) . . ? P1 Ir1 Ir4 107.53(7) . . ? Ir3 Ir1 Ir4 59.252(15) . . ? C1 Ir1 Ir2 144.1(3) . . ? C2 Ir1 Ir2 51.6(3) . . ? C3 Ir1 Ir2 109.0(3) . . ? P1 Ir1 Ir2 113.81(6) . . ? Ir3 Ir1 Ir2 59.071(15) . . ? Ir4 Ir1 Ir2 58.946(14) . . ? C8 Ir2 C7 96.5(5) . . ? C8 Ir2 C6 102.2(5) . . ? C7 Ir2 C6 97.6(4) . . ? C8 Ir2 C2 94.8(5) . . ? C7 Ir2 C2 96.5(4) . . ? C6 Ir2 C2 156.5(4) . . ? C8 Ir2 Ir3 93.3(4) . . ? C7 Ir2 Ir3 170.1(3) . . ? C6 Ir2 Ir3 80.9(3) . . ? C2 Ir2 Ir3 81.9(3) . . ? C8 Ir2 Ir4 141.6(4) . . ? C7 Ir2 Ir4 111.8(3) . . ? C6 Ir2 Ir4 50.3(3) . . ? C2 Ir2 Ir4 106.8(3) . . ? Ir3 Ir2 Ir4 59.863(14) . . ? C8 Ir2 Ir1 132.0(4) . . ? C7 Ir2 Ir1 112.5(3) . . ? C6 Ir2 Ir1 110.4(3) . . ? C2 Ir2 Ir1 46.5(3) . . ? Ir3 Ir2 Ir1 59.505(14) . . ? Ir4 Ir2 Ir1 60.309(15) . . ? C10 Ir3 C9 103.9(6) . . ? C10 Ir3 C11 103.9(5) . . ? C9 Ir3 C11 98.5(5) . . ? C10 Ir3 Ir2 93.8(4) . . ? C9 Ir3 Ir2 97.3(3) . . ? C11 Ir3 Ir2 152.5(3) . . ? C10 Ir3 Ir4 148.5(4) . . ? C9 Ir3 Ir4 97.5(4) . . ? C11 Ir3 Ir4 95.3(3) . . ? Ir2 Ir3 Ir4 60.330(15) . . ? C10 Ir3 Ir1 91.7(4) . . ? C9 Ir3 Ir1 154.8(3) . . ? C11 Ir3 Ir1 96.8(3) . . ? Ir2 Ir3 Ir1 61.424(14) . . ? Ir4 Ir3 Ir1 61.114(15) . . ? C5 Ir4 C4 95.6(5) . . ? C5 Ir4 C6 99.2(5) . . ? C4 Ir4 C6 98.9(5) . . ? C5 Ir4 C3 95.4(6) . . ? C4 Ir4 C3 98.1(5) . . ? C6 Ir4 C3 156.4(4) . . ? C5 Ir4 Ir3 97.4(4) . . ? C4 Ir4 Ir3 166.9(3) . . ? C6 Ir4 Ir3 80.6(3) . . ? C3 Ir4 Ir3 79.1(3) . . ? C5 Ir4 Ir2 141.4(4) . . ? C4 Ir4 Ir2 109.9(3) . . ? C6 Ir4 Ir2 49.8(3) . . ? C3 Ir4 Ir2 108.6(3) . . ? Ir3 Ir4 Ir2 59.807(15) . . ? C5 Ir4 Ir1 137.3(5) . . ? C4 Ir4 Ir1 109.0(3) . . ? C6 Ir4 Ir1 110.3(3) . . ? C3 Ir4 Ir1 48.1(3) . . ? Ir3 Ir4 Ir1 59.634(14) . . ? Ir2 Ir4 Ir1 60.745(15) . . ? Ir5A Ir5 C12 118.6(5) . . ? Ir5A Ir5 C20 23.9(6) . . ? C12 Ir5 C20 99.6(7) . . ? Ir5A Ir5 C13 142.7(5) . . ? C12 Ir5 C13 98.3(7) . . ? C20 Ir5 C13 159.6(7) . . ? Ir5A Ir5 Ir8A 143.2(2) . . ? C12 Ir5 Ir8A 83.0(5) . . ? C20 Ir5 Ir8A 133.5(5) . . ? C13 Ir5 Ir8A 40.1(4) . . ? Ir5A Ir5 P2 77.53(19) . . ? C12 Ir5 P2 92.2(5) . . ? C20 Ir5 P2 92.1(5) . . ? C13 Ir5 P2 96.9(5) . . ? Ir8A Ir5 P2 134.42(9) . . ? Ir5A Ir5 Ir7 99.03(18) . . ? C12 Ir5 Ir7 91.3(5) . . ? C20 Ir5 Ir7 85.4(5) . . ? C13 Ir5 Ir7 84.6(4) . . ? Ir8A Ir5 Ir7 48.10(5) . . ? P2 Ir5 Ir7 175.98(8) . . ? Ir5A Ir5 Ir7A 80.30(18) . . ? C12 Ir5 Ir7A 98.6(5) . . ? C20 Ir5 Ir7A 67.1(5) . . ? C13 Ir5 Ir7A 100.6(5) . . ? Ir8A Ir5 Ir7A 66.56(7) . . ? P2 Ir5 Ir7A 157.83(9) . . ? Ir7 Ir5 Ir7A 18.83(4) . . ? Ir5A Ir5 Ir6A 84.7(2) . . ? C12 Ir5 Ir6A 146.3(5) . . ? C20 Ir5 Ir6A 94.5(6) . . ? C13 Ir5 Ir6A 65.2(5) . . ? Ir8A Ir5 Ir6A 65.31(8) . . ? P2 Ir5 Ir6A 117.84(8) . . ? Ir7 Ir5 Ir6A 59.39(4) . . ? Ir7A Ir5 Ir6A 59.32(6) . . ? Ir5A Ir5 Ir8 48.21(18) . . ? C12 Ir5 Ir8 137.5(5) . . ? C20 Ir5 Ir8 52.2(6) . . ? C13 Ir5 Ir8 107.6(5) . . ? Ir8A Ir5 Ir8 95.41(5) . . ? P2 Ir5 Ir8 116.70(8) . . ? Ir7 Ir5 Ir8 59.28(3) . . ? Ir7A Ir5 Ir8 44.55(4) . . ? Ir6A Ir5 Ir8 42.50(7) . . ? Ir5A Ir5 Ir6 100.8(2) . . ? C12 Ir5 Ir6 134.3(5) . . ? C20 Ir5 Ir6 110.0(6) . . ? C13 Ir5 Ir6 49.7(5) . . ? Ir8A Ir5 Ir6 51.29(5) . . ? P2 Ir5 Ir6 119.70(7) . . ? Ir7 Ir5 Ir6 58.61(3) . . ? Ir7A Ir5 Ir6 64.50(5) . . ? Ir6A Ir5 Ir6 16.23(5) . . ? Ir8 Ir5 Ir6 57.88(3) . . ? Ir5 Ir5A C20 145.2(8) . . ? Ir5 Ir5A C12 45.5(4) . . ? C20 Ir5A C12 105.4(9) . . ? Ir5 Ir5A P2 85.7(2) . . ? C20 Ir5A P2 113.4(8) . . ? C12 Ir5A P2 83.9(4) . . ? Ir5 Ir5A Ir8 119.5(2) . . ? C20 Ir5A Ir8 65.7(8) . . ? C12 Ir5A Ir8 137.9(4) . . ? P2 Ir5A Ir8 138.08(12) . . ? Ir5 Ir5A Ir7A 85.32(19) . . ? C20 Ir5A Ir7A 74.5(8) . . ? C12 Ir5A Ir7A 89.9(4) . . ? P2 Ir5A Ir7A 171.06(14) . . ? Ir8 Ir5A Ir7A 48.04(5) . . ? Ir5 Ir5A Ir8A 28.15(16) . . ? C20 Ir5A Ir8A 132.4(8) . . ? C12 Ir5A Ir8A 63.3(4) . . ? P2 Ir5A Ir8A 111.03(12) . . ? Ir8 Ir5A Ir8A 91.66(7) . . ? Ir7A Ir5A Ir8A 60.22(7) . . ? Ir5 Ir5A Ir6A 81.2(2) . . ? C20 Ir5A Ir6A 110.6(8) . . ? C12 Ir5A Ir6A 121.9(4) . . ? P2 Ir5A Ir6A 118.84(11) . . ? Ir8 Ir5A Ir6A 44.96(7) . . ? Ir7A Ir5A Ir6A 59.42(7) . . ? Ir8A Ir5A Ir6A 58.67(8) . . ? Ir5 Ir5A Ir7 67.51(17) . . ? C20 Ir5A Ir7 91.1(8) . . ? C12 Ir5A Ir7 78.8(4) . . ? P2 Ir5A Ir7 153.18(13) . . ? Ir8 Ir5A Ir7 61.04(5) . . ? Ir7A Ir5A Ir7 17.90(4) . . ? Ir8A Ir5A Ir7 42.53(5) . . ? Ir6A Ir5A Ir7 56.99(5) . . ? Ir5 Ir5A Ir6 66.29(19) . . ? C20 Ir5A Ir6 123.7(8) . . ? C12 Ir5A Ir6 108.4(4) . . ? P2 Ir5A Ir6 113.78(10) . . ? Ir8 Ir5A Ir6 58.87(5) . . ? Ir7A Ir5A Ir6 62.07(6) . . ? Ir8A Ir5A Ir6 45.27(5) . . ? Ir6A Ir5A Ir6 15.01(5) . . ? Ir7 Ir5A Ir6 54.39(4) . . ? Ir6A Ir6 C15 139.2(6) . . ? Ir6A Ir6 C14 83.1(5) . . ? C15 Ir6 C14 100.7(8) . . ? Ir6A Ir6 C13 123.7(4) . . ? C15 Ir6 C13 95.7(7) . . ? C14 Ir6 C13 100.4(6) . . ? Ir6A Ir6 C16 38.1(4) . . ? C15 Ir6 C16 101.2(6) . . ? C14 Ir6 C16 88.4(6) . . ? C13 Ir6 C16 159.1(6) . . ? Ir6A Ir6 Ir8A 120.17(17) . . ? C15 Ir6 Ir8A 83.3(5) . . ? C14 Ir6 Ir8A 138.7(4) . . ? C13 Ir6 Ir8A 38.7(4) . . ? C16 Ir6 Ir8A 131.5(4) . . ? Ir6A Ir6 Ir7 82.73(16) . . ? C15 Ir6 Ir7 93.3(6) . . ? C14 Ir6 Ir7 165.0(5) . . ? C13 Ir6 Ir7 83.4(4) . . ? C16 Ir6 Ir7 83.5(4) . . ? Ir8A Ir6 Ir7 47.98(5) . . ? Ir6A Ir6 Ir8 24.27(16) . . ? C15 Ir6 Ir8 141.0(6) . . ? C14 Ir6 Ir8 104.7(5) . . ? C13 Ir6 Ir8 108.0(4) . . ? C16 Ir6 Ir8 51.2(4) . . ? Ir8A Ir6 Ir8 96.15(5) . . ? Ir7 Ir6 Ir8 60.47(3) . . ? Ir6A Ir6 Ir5 79.42(16) . . ? C15 Ir6 Ir5 132.3(5) . . ? C14 Ir6 Ir5 113.2(4) . . ? C13 Ir6 Ir5 47.3(4) . . ? C16 Ir6 Ir5 111.9(4) . . ? Ir8A Ir6 Ir5 49.12(5) . . ? Ir7 Ir6 Ir5 59.08(3) . . ? Ir8 Ir6 Ir5 60.81(3) . . ? Ir6A Ir6 Ir7A 65.40(16) . . ? C15 Ir6 Ir7A 107.3(6) . . ? C14 Ir6 Ir7A 147.9(5) . . ? C13 Ir6 Ir7A 92.3(4) . . ? C16 Ir6 Ir7A 71.1(4) . . ? Ir8A Ir6 Ir7A 61.70(6) . . ? Ir7 Ir6 Ir7A 17.40(3) . . ? Ir8 Ir6 Ir7A 43.17(4) . . ? Ir5 Ir6 Ir7A 56.77(4) . . ? Ir6A Ir6 Ir5A 66.59(16) . . ? C15 Ir6 Ir5A 143.9(5) . . ? C14 Ir6 Ir5A 108.6(5) . . ? C13 Ir6 Ir5A 59.1(4) . . ? C16 Ir6 Ir5A 100.2(4) . . ? Ir8A Ir6 Ir5A 60.84(6) . . ? Ir7 Ir6 Ir5A 60.84(4) . . ? Ir8 Ir6 Ir5A 49.09(5) . . ? Ir5 Ir6 Ir5A 12.90(4) . . ? Ir7A Ir6 Ir5A 54.08(5) . . ? Ir6 Ir6A C16 124.8(5) . . ? Ir6 Ir6A C14 73.7(5) . . ? C16 Ir6A C14 104.3(7) . . ? Ir6 Ir6A Ir8 146.5(2) . . ? C16 Ir6A Ir8 71.8(5) . . ? C14 Ir6A Ir8 134.9(5) . . ? Ir6 Ir6A C15 29.2(4) . . ? C16 Ir6A C15 95.6(6) . . ? C14 Ir6A C15 79.8(6) . . ? Ir8 Ir6A C15 144.6(5) . . ? Ir6 Ir6A Ir8A 45.26(14) . . ? C16 Ir6A Ir8A 133.9(5) . . ? C14 Ir6A Ir8A 110.6(4) . . ? Ir8 Ir6A Ir8A 101.50(9) . . ? C15 Ir6A Ir8A 63.1(4) . . ? Ir6 Ir6A Ir7 80.57(15) . . ? C16 Ir6A Ir7 94.3(6) . . ? C14 Ir6A Ir7 153.8(4) . . ? Ir8 Ir6A Ir7 68.43(7) . . ? C15 Ir6A Ir7 80.1(4) . . ? Ir8A Ir6A Ir7 44.42(5) . . ? Ir6 Ir6A Ir7A 99.38(17) . . ? C16 Ir6A Ir7A 85.0(6) . . ? C14 Ir6A Ir7A 170.5(4) . . ? Ir8 Ir6A Ir7A 49.76(7) . . ? C15 Ir6A Ir7A 97.3(5) . . ? Ir8A Ir6A Ir7A 60.37(7) . . ? Ir7 Ir6A Ir7A 18.89(4) . . ? Ir6 Ir6A Ir5 84.35(15) . . ? C16 Ir6A Ir5 138.9(6) . . ? C14 Ir6A Ir5 112.3(4) . . ? Ir8 Ir6A Ir5 69.30(7) . . ? C15 Ir6A Ir5 108.5(4) . . ? Ir8A Ir6A Ir5 46.34(5) . . ? Ir7 Ir6A Ir5 59.33(4) . . ? Ir7A Ir6A Ir5 59.87(5) . . ? Ir6 Ir6A Ir5A 98.40(17) . . ? C16 Ir6A Ir5A 128.4(6) . . ? C14 Ir6A Ir5A 115.0(4) . . ? Ir8 Ir6A Ir5A 56.93(7) . . ? C15 Ir6A Ir5A 122.4(4) . . ? Ir8A Ir6A Ir5A 59.63(7) . . ? Ir7 Ir6A Ir5A 63.60(6) . . ? Ir7A Ir6A Ir5A 58.89(7) . . ? Ir5 Ir6A Ir5A 14.12(4) . . ? Ir7A Ir7 C17 85.5(4) . . ? Ir7A Ir7 C19 66.4(7) . . ? C17 Ir7 C19 100.4(6) . . ? Ir7A Ir7 Ir8A 132.28(12) . . ? C17 Ir7 Ir8A 132.0(4) . . ? C19 Ir7 Ir8A 120.1(6) . . ? Ir7A Ir7 C22 161.4(6) . . ? C17 Ir7 C22 104.5(7) . . ? C19 Ir7 C22 96.1(10) . . ? Ir8A Ir7 C22 50.3(6) . . ? Ir7A Ir7 Ir6 97.85(13) . . ? C17 Ir7 Ir6 100.1(4) . . ? C19 Ir7 Ir6 152.9(5) . . ? Ir8A Ir7 Ir6 53.69(5) . . ? C22 Ir7 Ir6 95.7(6) . . ? Ir7A Ir7 Ir5 82.31(11) . . ? C17 Ir7 Ir5 156.7(4) . . ? C19 Ir7 Ir5 92.8(4) . . ? Ir8A Ir7 Ir5 51.48(5) . . ? C22 Ir7 Ir5 93.0(6) . . ? Ir6 Ir7 Ir5 62.31(3) . . ? Ir7A Ir7 Ir6A 81.21(14) . . ? C17 Ir7 Ir6A 97.3(4) . . ? C19 Ir7 Ir6A 141.4(6) . . ? Ir8A Ir7 Ir6A 67.51(8) . . ? C22 Ir7 Ir6A 112.3(6) . . ? Ir6 Ir7 Ir6A 16.70(6) . . ? Ir5 Ir7 Ir6A 61.28(4) . . ? Ir7A Ir7 Ir8 38.36(12) . . ? C17 Ir7 Ir8 96.8(4) . . ? C19 Ir7 Ir8 100.2(7) . . ? Ir8A Ir7 Ir8 99.99(5) . . ? C22 Ir7 Ir8 150.3(6) . . ? Ir6 Ir7 Ir8 59.83(3) . . ? Ir5 Ir7 Ir8 61.71(3) . . ? Ir6A Ir7 Ir8 43.46(7) . . ? Ir7A Ir7 Ir5A 68.94(12) . . ? C17 Ir7 Ir5A 146.9(4) . . ? C19 Ir7 Ir5A 88.5(5) . . ? Ir8A Ir7 Ir5A 64.32(7) . . ? C22 Ir7 Ir5A 106.1(6) . . ? Ir6 Ir7 Ir5A 64.78(4) . . ? Ir5 Ir7 Ir5A 13.45(4) . . ? Ir6A Ir7 Ir5A 59.41(6) . . ? Ir8 Ir7 Ir5A 50.13(5) . . ? Ir7 Ir7A C19 86.3(7) . . ? Ir7 Ir7A C17 68.7(4) . . ? C19 Ir7A C17 101.1(6) . . ? Ir7 Ir7A Ir8 126.31(16) . . ? C19 Ir7A Ir8 137.0(6) . . ? C17 Ir7A Ir8 115.8(4) . . ? Ir7 Ir7A C18 163.3(6) . . ? C19 Ir7A C18 107.5(10) . . ? C17 Ir7A C18 98.7(7) . . ? Ir8 Ir7A C18 48.0(6) . . ? Ir7 Ir7A Ir5A 93.17(12) . . ? C19 Ir7A Ir5A 98.1(5) . . ? C17 Ir7A Ir5A 152.5(3) . . ? Ir8 Ir7A Ir5A 57.87(6) . . ? C18 Ir7A Ir5A 94.1(6) . . ? Ir7 Ir7A Ir6A 79.90(14) . . ? C19 Ir7A Ir6A 154.5(6) . . ? C17 Ir7A Ir6A 93.8(3) . . ? Ir8 Ir7A Ir6A 47.15(8) . . ? C18 Ir7A Ir6A 90.4(6) . . ? Ir5A Ir7A Ir6A 61.69(7) . . ? Ir7 Ir7A Ir8A 33.72(9) . . ? C19 Ir7A Ir8A 97.8(7) . . ? C17 Ir7A Ir8A 97.5(3) . . ? Ir8 Ir7A Ir8A 98.49(7) . . ? C18 Ir7A Ir8A 146.5(6) . . ? Ir5A Ir7A Ir8A 60.26(7) . . ? Ir6A Ir7A Ir8A 59.43(8) . . ? Ir7 Ir7A Ir5 78.85(11) . . ? C19 Ir7A Ir5 95.6(5) . . ? C17 Ir7A Ir5 142.2(3) . . ? Ir8 Ir7A Ir5 68.90(5) . . ? C18 Ir7A Ir5 108.3(6) . . ? Ir5A Ir7A Ir5 14.38(4) . . ? Ir6A Ir7A Ir5 60.81(5) . . ? Ir8A Ir7A Ir5 46.35(5) . . ? Ir7 Ir7A Ir6 64.75(12) . . ? C19 Ir7A Ir6 143.4(7) . . ? C17 Ir7A Ir6 89.2(3) . . ? Ir8 Ir7A Ir6 61.96(5) . . ? C18 Ir7A Ir6 105.4(6) . . ? Ir5A Ir7A Ir6 63.85(6) . . ? Ir6A Ir7A Ir6 15.21(5) . . ? Ir8A Ir7A Ir6 45.78(5) . . ? Ir5 Ir7A Ir6 58.73(4) . . ? C21 Ir8 C18 105.4(11) . . ? C21 Ir8 Ir6A 95.6(7) . . ? C18 Ir8 Ir6A 143.5(8) . . ? C21 Ir8 Ir7A 172.7(8) . . ? C18 Ir8 Ir7A 79.5(8) . . ? Ir6A Ir8 Ir7A 83.08(9) . . ? C21 Ir8 C16 92.5(8) . . ? C18 Ir8 C16 102.4(8) . . ? Ir6A Ir8 C16 46.2(4) . . ? Ir7A Ir8 C16 91.7(4) . . ? C21 Ir8 C20 96.4(9) . . ? C18 Ir8 C20 92.4(8) . . ? Ir6A Ir8 C20 114.9(4) . . ? Ir7A Ir8 C20 77.7(5) . . ? C16 Ir8 C20 160.1(6) . . ? C21 Ir8 Ir5A 98.6(8) . . ? C18 Ir8 Ir5A 126.2(8) . . ? Ir6A Ir8 Ir5A 78.11(9) . . ? Ir7A Ir8 Ir5A 74.09(7) . . ? C16 Ir8 Ir5A 124.1(4) . . ? C20 Ir8 Ir5A 36.9(4) . . ? C21 Ir8 Ir6 103.2(7) . . ? C18 Ir8 Ir6 142.3(8) . . ? Ir6A Ir8 Ir6 9.24(6) . . ? Ir7A Ir8 Ir6 74.87(7) . . ? C16 Ir8 Ir6 52.1(4) . . ? C20 Ir8 Ir6 108.3(4) . . ? Ir5A Ir8 Ir6 72.04(7) . . ? C21 Ir8 Ir7 160.8(7) . . ? C18 Ir8 Ir7 93.9(8) . . ? Ir6A Ir8 Ir7 68.11(7) . . ? Ir7A Ir8 Ir7 15.33(5) . . ? C16 Ir8 Ir7 83.5(4) . . ? C20 Ir8 Ir7 82.2(5) . . ? Ir5A Ir8 Ir7 68.83(6) . . ? Ir6 Ir8 Ir7 59.70(3) . . ? C21 Ir8 Ir5 106.3(8) . . ? C18 Ir8 Ir5 130.4(8) . . ? Ir6A Ir8 Ir5 68.20(6) . . ? Ir7A Ir8 Ir5 66.55(5) . . ? C16 Ir8 Ir5 113.3(4) . . ? C20 Ir8 Ir5 47.0(4) . . ? Ir5A Ir8 Ir5 12.32(5) . . ? Ir6 Ir8 Ir5 61.31(3) . . ? Ir7 Ir8 Ir5 59.01(3) . . ? C13 Ir8A C22 158.4(14) . . ? C13 Ir8A Ir7 136.3(6) . . ? C22 Ir8A Ir7 65.3(12) . . ? C13 Ir8A Ir5 67.0(6) . . ? C22 Ir8A Ir5 126.8(8) . . ? Ir7 Ir8A Ir5 80.42(7) . . ? C13 Ir8A O13 30.2(7) . . ? C22 Ir8A O13 128.4(12) . . ? Ir7 Ir8A O13 165.9(4) . . ? Ir5 Ir8A O13 91.3(3) . . ? C13 Ir8A Ir6 68.1(6) . . ? C22 Ir8A Ir6 127.0(10) . . ? Ir7 Ir8A Ir6 78.33(6) . . ? Ir5 Ir8A Ir6 79.59(6) . . ? O13 Ir8A Ir6 89.0(4) . . ? C13 Ir8A O22 135.5(7) . . ? C22 Ir8A O22 23.0(12) . . ? Ir7 Ir8A O22 88.2(4) . . ? Ir5 Ir8A O22 137.4(5) . . ? O13 Ir8A O22 105.5(5) . . ? Ir6 Ir8A O22 138.0(4) . . ? C13 Ir8A C12 86.6(7) . . ? C22 Ir8A C12 95.0(8) . . ? Ir7 Ir8A C12 88.3(3) . . ? Ir5 Ir8A C12 42.4(4) . . ? O13 Ir8A C12 93.3(4) . . ? Ir6 Ir8A C12 122.0(4) . . ? O22 Ir8A C12 96.7(6) . . ? C13 Ir8A Ir6A 73.1(6) . . ? C22 Ir8A Ir6A 125.7(11) . . ? Ir7 Ir8A Ir6A 68.08(7) . . ? Ir5 Ir8A Ir6A 68.36(7) . . ? O13 Ir8A Ir6A 98.3(4) . . ? Ir6 Ir8A Ir6A 14.57(6) . . ? O22 Ir8A Ir6A 143.0(3) . . ? C12 Ir8A Ir6A 110.0(4) . . ? C13 Ir8A Ir7A 123.3(6) . . ? C22 Ir8A Ir7A 78.1(12) . . ? Ir7 Ir8A Ir7A 14.00(4) . . ? Ir5 Ir8A Ir7A 67.09(6) . . ? O13 Ir8A Ir7A 153.4(4) . . ? Ir6 Ir8A Ir7A 72.52(6) . . ? O22 Ir8A Ir7A 101.0(4) . . ? C12 Ir8A Ir7A 81.2(3) . . ? Ir6A Ir8A Ir7A 60.20(8) . . ? C13 Ir8A Ir5A 71.2(6) . . ? C22 Ir8A Ir5A 125.0(9) . . ? Ir7 Ir8A Ir5A 73.15(7) . . ? Ir5 Ir8A Ir5A 8.61(5) . . ? O13 Ir8A Ir5A 97.5(3) . . ? Ir6 Ir8A Ir5A 73.89(7) . . ? O22 Ir8A Ir5A 139.5(5) . . ? C12 Ir8A Ir5A 48.3(4) . . ? Ir6A Ir8A Ir5A 61.70(8) . . ? Ir7A Ir8A Ir5A 59.52(7) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.85 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 7.395 _refine_diff_density_min -2.789 _refine_diff_density_rms 0.252 # Attachment 'CIF-3.cif' data_katz05 _database_code_depnum_ccdc_archive 'CCDC 752387' _audit_creation_method SHELXL-97 _chemical_name_systematic ; tert-butyl-calix[4]arene(OMe)2(OCH2PPh2)2-(Ir4(CO)11)2 ; _chemical_name_common tert-butyl-calix(4)arene(OMe)2(OCH2PPh2)2-(Ir4(CO)11)2 _chemical_melting_point ? _chemical_formula_moiety ; C94 H82 Ir8 O26 P2 ; _chemical_formula_sum 'C94 H82 Ir8 O26 P2' _chemical_formula_weight 3227.14 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.843(3) _cell_length_b 11.8513(19) _cell_length_c 46.433(8) _cell_angle_alpha 90.00 _cell_angle_beta 99.136(2) _cell_angle_gamma 90.00 _cell_volume 9694(3) _cell_formula_units_Z 4 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 9805 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 25.38 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.211 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6000 _exptl_absorpt_coefficient_mu 11.042 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2412 _exptl_absorpt_correction_T_max 0.4720 _exptl_absorpt_process_details SADABS _diffrn_refln_scan_width 0.3 _diffrn_refln_scan_rate 10 _space_group.centring_type primitive _space_group.IT_number 14 _exptl_special_details ; ? ; _diffrn_ambient_temperature 133(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 'Bruker APEX-I CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_reflns_number 143969 _diffrn_reflns_av_R_equivalents 0.0526 _diffrn_reflns_av_sigmaI/netI 0.0304 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -56 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_theta_min 0.89 _diffrn_reflns_theta_max 25.47 _reflns_number_total 17840 _reflns_number_gt 15706 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution SIR-2004 _computing_structure_refinement SHELXL-97 _computing_molecular_graphics ORTEP-32 _computing_publication_material WinGX _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^)+(0.0228P)^2^+80.2389P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17840 _refine_ls_number_parameters 1222 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0405 _refine_ls_R_factor_gt 0.0334 _refine_ls_wR_factor_ref 0.0755 _refine_ls_wR_factor_gt 0.0729 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.103 _refine_ls_shift/su_max 0.025 _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 C1 C 0.4349(4) 0.2987(6) 0.09369(15) 0.0270(16) Uani 1 1 d . . . C2 C 0.5128(4) 0.4159(6) 0.04617(14) 0.0258(16) Uani 1 1 d . . . C3 C 0.5028(5) 0.1554(7) 0.03375(19) 0.0365(19) Uani 1 1 d . . . C4 C 0.6617(5) 0.0902(6) 0.04944(17) 0.0314(17) Uani 1 1 d . . . C5 C 0.6296(4) 0.3454(7) 0.01108(17) 0.0329(18) Uani 1 1 d . . . C6 C 0.7381(4) 0.3048(7) 0.06958(15) 0.0290(17) Uani 1 1 d . . . C7 C 0.6748(5) 0.5241(7) 0.05017(17) 0.038(2) Uani 1 1 d . . . C8 C 0.7312(4) 0.4145(7) 0.12885(17) 0.0333(18) Uani 1 1 d . . . C9 C 0.7255(5) 0.1744(8) 0.12822(17) 0.038(2) Uani 1 1 d . . . C10 C 0.5818(4) 0.2918(6) 0.12709(14) 0.0235(15) Uani 1 1 d . . . C11 C 0.5544(5) 0.0694(7) 0.09442(18) 0.0347(18) Uani 1 1 d . . . C12 C 0.5572(4) 0.6539(6) 0.09681(14) 0.0216(15) Uani 1 1 d . . . C13 C 0.5380(4) 0.7197(6) 0.07193(16) 0.0281(16) Uani 1 1 d . . . H13 H 0.4902 0.7091 0.0599 0.034 Uiso 1 1 calc R . . C14 C 0.5876(5) 0.8006(7) 0.06451(18) 0.038(2) Uani 1 1 d . . . H14 H 0.5743 0.8443 0.0473 0.045 Uiso 1 1 calc R . . C15 C 0.6570(5) 0.8175(7) 0.08230(19) 0.040(2) Uani 1 1 d . . . H15 H 0.6910 0.8734 0.0774 0.048 Uiso 1 1 calc R . . C16 C 0.6766(5) 0.7539(7) 0.10690(18) 0.0370(19) Uani 1 1 d . . . H16 H 0.7240 0.7660 0.1190 0.044 Uiso 1 1 calc R . . C17 C 0.6276(4) 0.6719(6) 0.11428(16) 0.0290(17) Uani 1 1 d . . . H17 H 0.6420 0.6276 0.1313 0.035 Uiso 1 1 calc R . . C18 C 0.4884(4) 0.5541(6) 0.14350(14) 0.0228(15) Uani 1 1 d . . . C19 C 0.5002(4) 0.6563(7) 0.15746(15) 0.0321(18) Uani 1 1 d . . . H19 H 0.5143 0.7205 0.1473 0.038 Uiso 1 1 calc R . . C20 C 0.4913(5) 0.6652(8) 0.18697(18) 0.045(2) Uani 1 1 d . . . H20 H 0.4996 0.7356 0.1968 0.054 Uiso 1 1 calc R . . C21 C 0.4704(5) 0.5715(8) 0.20179(16) 0.040(2) Uani 1 1 d . . . H21 H 0.4652 0.5766 0.2218 0.048 Uiso 1 1 calc R . . C22 C 0.4575(5) 0.4724(8) 0.18718(18) 0.045(2) Uani 1 1 d . . . H22 H 0.4421 0.4083 0.1971 0.054 Uiso 1 1 calc R . . C23 C 0.4661(5) 0.4627(7) 0.15845(16) 0.038(2) Uani 1 1 d . . . H23 H 0.4566 0.3924 0.1488 0.046 Uiso 1 1 calc R . . C24 C 0.4022(4) 0.5700(6) 0.08599(14) 0.0212(14) Uani 1 1 d . . . H24A H 0.4039 0.5762 0.0648 0.025 Uiso 1 1 calc R . . H24B H 0.3680 0.5066 0.0888 0.025 Uiso 1 1 calc R . . C25 C 0.2987(4) 0.6892(6) 0.07947(14) 0.0215(15) Uani 1 1 d . . . C26 C 0.2868(4) 0.7786(6) 0.06000(15) 0.0247(16) Uani 1 1 d . . . C27 C 0.2180(4) 0.7844(6) 0.04157(15) 0.0260(16) Uani 1 1 d . . . H27 H 0.2103 0.8440 0.0277 0.031 Uiso 1 1 calc R . . C28 C 0.1595(4) 0.7079(6) 0.04224(15) 0.0265(16) Uani 1 1 d . . . C29 C 0.1709(4) 0.6261(6) 0.06457(14) 0.0245(15) Uani 1 1 d . . . H29 H 0.1309 0.5755 0.0668 0.029 Uiso 1 1 calc R . . C30 C 0.2393(4) 0.6179(6) 0.08340(14) 0.0210(14) Uani 1 1 d . . . C31 C 0.0860(5) 0.7134(7) 0.02058(17) 0.038(2) Uani 1 1 d . . . C32 C 0.0238(5) 0.6360(10) 0.0289(2) 0.063(3) Uani 1 1 d . . . H32A H -0.0224 0.6441 0.0146 0.094 Uiso 1 1 calc R . . H32B H 0.0131 0.6572 0.0483 0.094 Uiso 1 1 calc R . . H32C H 0.0411 0.5575 0.0293 0.094 Uiso 1 1 calc R . . C33 C 0.1008(7) 0.6775(13) -0.0090(2) 0.089(4) Uani 1 1 d . . . H33A H 0.1375 0.7290 -0.0156 0.133 Uiso 1 1 calc R . . H33B H 0.0532 0.6794 -0.0228 0.133 Uiso 1 1 calc R . . H33C H 0.1213 0.6006 -0.0078 0.133 Uiso 1 1 calc R . . C34 C 0.0557(6) 0.8350(10) 0.0191(3) 0.077(4) Uani 1 1 d . . . H34A H 0.0894 0.8836 0.0098 0.116 Uiso 1 1 calc R . . H34B H 0.0537 0.8624 0.0389 0.116 Uiso 1 1 calc R . . H34C H 0.0046 0.8366 0.0077 0.116 Uiso 1 1 calc R . . C35 C 0.3425(4) 0.8763(6) 0.06020(16) 0.0291(17) Uani 1 1 d . . . H35A H 0.3602 0.8812 0.0411 0.035 Uiso 1 1 calc R . . H35B H 0.3872 0.8636 0.0754 0.035 Uiso 1 1 calc R . . C36 C 0.3029(4) 0.9863(6) 0.06634(15) 0.0249(15) Uani 1 1 d . . . C37 C 0.2861(4) 1.0693(6) 0.04518(15) 0.0267(16) Uani 1 1 d . . . H37 H 0.3047 1.0612 0.0272 0.032 Uiso 1 1 calc R . . C38 C 0.2431(4) 1.1639(6) 0.04946(15) 0.0272(16) Uani 1 1 d . . . C39 C 0.2167(4) 1.1741(6) 0.07580(15) 0.0262(16) Uani 1 1 d . . . H39 H 0.1867 1.2378 0.0790 0.031 Uiso 1 1 calc R . . C40 C 0.2329(4) 1.0939(6) 0.09777(14) 0.0227(15) Uani 1 1 d . . . C41 C 0.2760(4) 1.0001(6) 0.09275(14) 0.0227(15) Uani 1 1 d . . . C42 C 0.2250(5) 1.2541(6) 0.02525(15) 0.0309(17) Uani 1 1 d . . . C43 C 0.2063(8) 1.2039(8) -0.00431(18) 0.072(4) Uani 1 1 d . . . H43A H 0.1907 1.2637 -0.0186 0.108 Uiso 1 1 calc R . . H43B H 0.1647 1.1497 -0.0046 0.108 Uiso 1 1 calc R . . H43C H 0.2510 1.1651 -0.0093 0.108 Uiso 1 1 calc R . . C44 C 0.2926(6) 1.3336(9) 0.0267(2) 0.070(3) Uani 1 1 d . . . H44A H 0.3374 1.2909 0.0232 0.105 Uiso 1 1 calc R . . H44B H 0.3029 1.3687 0.0460 0.105 Uiso 1 1 calc R . . H44C H 0.2812 1.3923 0.0118 0.105 Uiso 1 1 calc R . . C45 C 0.1580(7) 1.3303(10) 0.0305(2) 0.074(4) Uani 1 1 d . . . H45A H 0.1466 1.3845 0.0145 0.110 Uiso 1 1 calc R . . H45B H 0.1718 1.3712 0.0490 0.110 Uiso 1 1 calc R . . H45C H 0.1131 1.2836 0.0315 0.110 Uiso 1 1 calc R . . C46 C 0.3576(5) 0.9118(7) 0.13211(16) 0.0360(19) Uani 1 1 d . . . H46A H 0.3967 0.9421 0.1216 0.054 Uiso 1 1 calc R . . H46B H 0.3698 0.8333 0.1377 0.054 Uiso 1 1 calc R . . H46C H 0.3558 0.9568 0.1497 0.054 Uiso 1 1 calc R . . C47 C 0.2037(4) 1.1073(6) 0.12657(15) 0.0266(16) Uani 1 1 d . . . H47A H 0.2457 1.0927 0.1428 0.032 Uiso 1 1 calc R . . H47B H 0.1866 1.1861 0.1284 0.032 Uiso 1 1 calc R . . C48 C 0.1389(4) 1.0285(6) 0.12928(14) 0.0230(15) Uani 1 1 d . . . C49 C 0.0728(4) 1.0308(6) 0.10866(16) 0.0281(16) Uani 1 1 d . . . H49 H 0.0685 1.0852 0.0935 0.034 Uiso 1 1 calc R . . C50 C 0.0122(4) 0.9554(6) 0.10960(14) 0.0244(15) Uani 1 1 d . . . C51 C 0.0222(4) 0.8736(6) 0.13054(15) 0.0270(16) Uani 1 1 d . . . H51 H -0.0170 0.8196 0.1308 0.032 Uiso 1 1 calc R . . C52 C 0.0878(4) 0.8652(6) 0.15172(14) 0.0235(15) Uani 1 1 d . . . C53 C 0.1426(4) 0.9481(6) 0.15138(14) 0.0229(15) Uani 1 1 d . . . C54 C -0.0652(4) 0.9686(7) 0.08915(17) 0.0344(18) Uani 1 1 d . . . C55 C -0.0598(5) 1.0400(8) 0.06241(18) 0.044(2) Uani 1 1 d . . . H55A H -0.1092 1.0409 0.0497 0.065 Uiso 1 1 calc R . . H55B H -0.0215 1.0079 0.0518 0.065 Uiso 1 1 calc R . . H55C H -0.0453 1.1172 0.0685 0.065 Uiso 1 1 calc R . . C56 C -0.1202(5) 1.0242(8) 0.1069(2) 0.048(2) Uani 1 1 d . . . H56A H -0.1009 1.0988 0.1135 0.073 Uiso 1 1 calc R . . H56B H -0.1251 0.9771 0.1238 0.073 Uiso 1 1 calc R . . H56C H -0.1700 1.0326 0.0947 0.073 Uiso 1 1 calc R . . C57 C -0.0975(5) 0.8522(7) 0.07883(18) 0.045(2) Uani 1 1 d . . . H57A H -0.1449 0.8623 0.0652 0.068 Uiso 1 1 calc R . . H57B H -0.1076 0.8083 0.0957 0.068 Uiso 1 1 calc R . . H57C H -0.0606 0.8119 0.0691 0.068 Uiso 1 1 calc R . . C58 C 0.0973(4) 0.7645(6) 0.17182(15) 0.0259(16) Uani 1 1 d . . . H58A H 0.0529 0.7581 0.1821 0.031 Uiso 1 1 calc R . . H58B H 0.1433 0.7740 0.1866 0.031 Uiso 1 1 calc R . . C59 C 0.1044(4) 0.6586(6) 0.15412(14) 0.0224(15) Uani 1 1 d . . . C60 C 0.0430(4) 0.5906(6) 0.14549(15) 0.0251(16) Uani 1 1 d . . . H60 H -0.0028 0.6065 0.1527 0.030 Uiso 1 1 calc R . . C61 C 0.0442(4) 0.4988(6) 0.12666(15) 0.0263(16) Uani 1 1 d . . . C62 C 0.1131(4) 0.4790(6) 0.11626(15) 0.0243(15) Uani 1 1 d . . . H62 H 0.1161 0.4174 0.1034 0.029 Uiso 1 1 calc R . . C63 C 0.1766(4) 0.5464(6) 0.12417(14) 0.0222(15) Uani 1 1 d . . . C64 C 0.1722(4) 0.6349(6) 0.14322(13) 0.0196(14) Uani 1 1 d . . . C65 C -0.0285(4) 0.4318(7) 0.11513(19) 0.0371(19) Uani 1 1 d . . . C66 C -0.0880(5) 0.5115(8) 0.0987(2) 0.048(2) Uani 1 1 d . . . H66A H -0.1323 0.4678 0.0898 0.071 Uiso 1 1 calc R . . H66B H -0.0663 0.5509 0.0834 0.071 Uiso 1 1 calc R . . H66C H -0.1034 0.5668 0.1123 0.071 Uiso 1 1 calc R . . C67 C -0.0599(6) 0.3826(10) 0.1410(3) 0.071(4) Uani 1 1 d . . . H67A H -0.0658 0.4429 0.1549 0.106 Uiso 1 1 calc R . . H67B H -0.0248 0.3254 0.1506 0.106 Uiso 1 1 calc R . . H67C H -0.1094 0.3479 0.1342 0.106 Uiso 1 1 calc R . . C68 C -0.0131(6) 0.3384(10) 0.0944(3) 0.085(4) Uani 1 1 d . . . H68A H 0.0195 0.2809 0.1052 0.127 Uiso 1 1 calc R . . H68B H 0.0124 0.3701 0.0790 0.127 Uiso 1 1 calc R . . H68C H -0.0612 0.3038 0.0856 0.127 Uiso 1 1 calc R . . C69 C 0.2815(5) 0.6762(8) 0.17696(18) 0.043(2) Uani 1 1 d . . . H69A H 0.2516 0.6737 0.1929 0.065 Uiso 1 1 calc R . . H69B H 0.3224 0.7317 0.1815 0.065 Uiso 1 1 calc R . . H69C H 0.3033 0.6016 0.1745 0.065 Uiso 1 1 calc R . . C70 C 0.2457(4) 0.5343(6) 0.10899(14) 0.0225(15) Uani 1 1 d . . . H70A H 0.2487 0.4562 0.1017 0.027 Uiso 1 1 calc R . . H70B H 0.2925 0.5499 0.1230 0.027 Uiso 1 1 calc R . . C71 C 0.1941(4) 1.0414(6) 0.19392(14) 0.0246(15) Uani 1 1 d . A . H71A H 0.1466 1.0282 0.2019 0.030 Uiso 1 1 calc R . . H71B H 0.1881 1.1128 0.1827 0.030 Uiso 1 1 calc R . . C72 C 0.2720(5) 0.9313(7) 0.24647(15) 0.0341(19) Uani 1 1 d . A . C73 C 0.2085(6) 0.8633(7) 0.24469(16) 0.039(2) Uani 1 1 d . . . H73 H 0.1668 0.8749 0.2295 0.047 Uiso 1 1 calc R . . C74 C 0.2055(7) 0.7776(7) 0.26513(19) 0.053(3) Uani 1 1 d . . . H74 H 0.1617 0.7309 0.2637 0.064 Uiso 1 1 calc R . . C75 C 0.2657(8) 0.7601(8) 0.2875(2) 0.066(3) Uani 1 1 d . . . H75 H 0.2639 0.7020 0.3014 0.080 Uiso 1 1 calc R . . C76 C 0.3280(7) 0.8285(8) 0.28899(19) 0.062(3) Uani 1 1 d . . . H76 H 0.3702 0.8158 0.3039 0.074 Uiso 1 1 calc R . . C77 C 0.3314(6) 0.9150(8) 0.26951(18) 0.047(2) Uani 1 1 d . . . H77 H 0.3741 0.9638 0.2718 0.056 Uiso 1 1 calc R . . C78 C 0.3591(4) 1.0505(6) 0.20762(16) 0.0287(17) Uani 1 1 d . A . C79 C 0.4149(5) 0.9681(7) 0.21346(18) 0.040(2) Uani 1 1 d . . . H79 H 0.4072 0.9050 0.2253 0.048 Uiso 1 1 calc R . . C80 C 0.4819(5) 0.9782(8) 0.2019(2) 0.049(2) Uani 1 1 d . . . H80 H 0.5204 0.9227 0.2065 0.059 Uiso 1 1 calc R . . C81 C 0.4936(5) 1.0660(7) 0.1843(2) 0.043(2) Uani 1 1 d . . . H81 H 0.5398 1.0723 0.1767 0.052 Uiso 1 1 calc R . . C82 C 0.4368(5) 1.1462(7) 0.17756(18) 0.0374(19) Uani 1 1 d . . . H82 H 0.4433 1.2067 0.1648 0.045 Uiso 1 1 calc R . . C83 C 0.3712(4) 1.1381(7) 0.18935(16) 0.0316(17) Uani 1 1 d . . . H83 H 0.3332 1.1942 0.1848 0.038 Uiso 1 1 calc R . . C84 C 0.2263(5) 1.3212(7) 0.21344(17) 0.0332(18) Uani 1 1 d . . . C85 C 0.3703(5) 1.2569(6) 0.24999(15) 0.0300(17) Uani 1 1 d . . . C86 C 0.2831(5) 1.5074(7) 0.25705(17) 0.040(2) Uani 1 1 d . . . C87 C 0.3095(5) 1.3915(7) 0.31323(18) 0.0360(19) Uani 1 1 d . . . C88 C 0.1579(5) 1.5012(8) 0.29500(19) 0.044(2) Uani 1 1 d . . . C89 C 0.1499(4) 1.2272(7) 0.32499(17) 0.0313(17) Uani 1 1 d . . . C90 C 0.0628(5) 1.3038(8) 0.2665(2) 0.045(2) Uani 1 1 d . . . C91 C 0.1114(5) 1.0644(7) 0.28058(18) 0.0370(19) Uani 1 1 d . . . C92 C 0.0647(5) 1.2395(8) 0.2064(2) 0.049(2) Uani 1 1 d . . . C93 C 0.0963(5) 1.4754(8) 0.22220(19) 0.042(2) Uani 1 1 d . . . C94 C 0.2751(4) 1.1538(7) 0.29106(16) 0.0307(17) Uani 1 1 d . . . O1 O 0.3816(3) 0.2556(5) 0.09795(12) 0.0415(14) Uani 1 1 d . . . O2 O 0.4681(3) 0.4502(5) 0.02774(11) 0.0358(13) Uani 1 1 d . . . O3 O 0.4568(4) 0.1445(7) 0.01453(15) 0.0621(19) Uani 1 1 d . . . O4 O 0.7049(4) 0.0441(5) 0.03909(14) 0.0504(16) Uani 1 1 d . . . O5 O 0.6242(4) 0.3231(6) -0.01289(12) 0.0507(17) Uani 1 1 d . . . O6 O 0.7951(3) 0.2787(5) 0.06330(12) 0.0381(13) Uani 1 1 d . . . O7 O 0.7058(5) 0.6075(6) 0.04984(16) 0.066(2) Uani 1 1 d . . . O8 O 0.7624(3) 0.4839(6) 0.14282(13) 0.0489(16) Uani 1 1 d . . . O9 O 0.7485(4) 0.1001(6) 0.14222(14) 0.0598(19) Uani 1 1 d . . . O10 O 0.5708(3) 0.2555(5) 0.14937(11) 0.0369(13) Uani 1 1 d . . . O11 O 0.5364(4) 0.0105(5) 0.11111(14) 0.0521(17) Uani 1 1 d . . . O12 O 0.3717(3) 0.6721(4) 0.09578(9) 0.0204(10) Uani 1 1 d . . . O13 O 0.2854(3) 0.9161(4) 0.11363(10) 0.0285(11) Uani 1 1 d . . . O14 O 0.2051(3) 0.9515(4) 0.17480(9) 0.0235(11) Uani 1 1 d . . . O15 O 0.2332(3) 0.7080(4) 0.15040(10) 0.0262(11) Uani 1 1 d . . . O16 O 0.2449(4) 1.3578(5) 0.19254(12) 0.0429(14) Uani 1 1 d . A . O17 O 0.4314(4) 1.2813(5) 0.24960(13) 0.0473(15) Uani 1 1 d . A . O18 O 0.3178(4) 1.5625(6) 0.24337(13) 0.0549(18) Uani 1 1 d . A . O19 O 0.3557(4) 1.3842(6) 0.33188(14) 0.0540(17) Uani 1 1 d . A . O20 O 0.1169(4) 1.5589(6) 0.30397(18) 0.072(2) Uani 1 1 d . A . O21 O 0.1455(3) 1.2381(6) 0.34858(13) 0.0469(15) Uani 1 1 d . A . O22 O 0.0026(4) 1.3311(7) 0.27252(15) 0.064(2) Uani 1 1 d . A . O23 O 0.0841(4) 0.9790(6) 0.27941(16) 0.0628(19) Uani 1 1 d . A . O24 O 0.0259(4) 1.1855(6) 0.19026(16) 0.068(2) Uani 1 1 d . A . O25 O 0.0765(4) 1.5635(6) 0.21698(15) 0.0606(19) Uani 1 1 d . A . O26 O 0.3157(3) 1.1124(5) 0.30975(11) 0.0397(14) Uani 1 1 d . A . P1 P 0.49764(10) 0.53850(15) 0.10516(4) 0.0194(4) Uani 1 1 d . . . P2 P 0.27348(11) 1.05620(16) 0.22440(4) 0.0261(4) Uani 1 1 d . . . Ir1 Ir 0.529293(15) 0.36059(2) 0.089039(5) 0.01908(6) Uani 1 1 d . . . Ir2 Ir 0.679305(16) 0.29680(2) 0.105725(6) 0.02399(7) Uani 1 1 d . . . Ir3 Ir 0.633174(16) 0.37664(2) 0.051188(6) 0.02365(7) Uani 1 1 d . . . Ir4 Ir 0.584898(16) 0.17191(2) 0.066168(6) 0.02411(7) Uani 1 1 d . . . Ir5 Ir 0.267769(17) 1.22483(3) 0.249869(6) 0.02028(8) Uani 0.9175(7) 1 d P A 1 Ir6 Ir 0.157572(18) 1.21007(3) 0.285224(6) 0.02467(8) Uani 0.9175(7) 1 d P A 1 Ir7 Ir 0.230276(19) 1.40843(3) 0.279580(6) 0.02624(9) Uani 0.9175(7) 1 d P A 1 Ir8 Ir 0.129051(19) 1.32836(3) 0.234397(7) 0.02782(9) Uani 0.9175(7) 1 d P A 1 Ir5A Ir 0.2456(3) 1.1601(5) 0.26179(10) 0.0549(15) Uani 0.0825(7) 1 d P A 2 Ir6A Ir 0.2383(4) 1.3655(6) 0.23540(11) 0.0691(18) Uani 0.0825(7) 1 d P A 2 Ir7A Ir 0.2031(3) 1.3410(5) 0.29073(12) 0.0589(15) Uani 0.0825(7) 1 d P A 2 Ir8A Ir 0.1073(4) 1.2589(6) 0.24364(17) 0.080(2) Uani 0.0825(7) 1 d P A 2 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 C1 0.027(4) 0.031(4) 0.022(3) 0.000(3) 0.003(3) 0.005(3) C2 0.034(4) 0.028(4) 0.016(3) 0.003(3) 0.006(3) -0.001(3) C3 0.035(5) 0.032(4) 0.045(5) -0.009(4) 0.011(4) 0.004(4) C4 0.039(5) 0.022(4) 0.035(4) 0.002(3) 0.011(4) 0.004(4) C5 0.030(4) 0.036(5) 0.034(4) 0.010(3) 0.010(3) 0.013(4) C6 0.026(4) 0.037(4) 0.024(4) -0.003(3) 0.005(3) -0.006(4) C7 0.047(5) 0.037(5) 0.034(4) 0.001(4) 0.020(4) -0.004(4) C8 0.021(4) 0.049(5) 0.030(4) 0.000(4) 0.005(3) 0.010(4) C9 0.033(5) 0.050(5) 0.030(4) 0.003(4) 0.006(4) 0.013(4) C10 0.020(4) 0.030(4) 0.021(3) 0.003(3) 0.005(3) 0.004(3) C11 0.033(5) 0.025(4) 0.047(5) -0.003(4) 0.009(4) 0.008(4) C12 0.023(4) 0.021(4) 0.022(3) -0.002(3) 0.008(3) 0.004(3) C13 0.027(4) 0.027(4) 0.031(4) 0.005(3) 0.005(3) 0.000(3) C14 0.052(6) 0.027(4) 0.038(4) 0.008(3) 0.016(4) 0.000(4) C15 0.039(5) 0.029(4) 0.055(5) 0.001(4) 0.014(4) -0.006(4) C16 0.025(4) 0.036(5) 0.048(5) -0.007(4) 0.000(4) -0.006(4) C17 0.028(4) 0.032(4) 0.027(4) -0.002(3) 0.005(3) -0.001(3) C18 0.021(4) 0.024(4) 0.023(3) 0.000(3) 0.003(3) 0.010(3) C19 0.030(4) 0.043(5) 0.025(4) -0.005(3) 0.008(3) 0.000(4) C20 0.035(5) 0.061(6) 0.038(5) -0.022(4) 0.002(4) 0.001(4) C21 0.035(5) 0.064(6) 0.022(4) 0.000(4) 0.008(3) 0.011(4) C22 0.061(6) 0.044(5) 0.034(4) 0.007(4) 0.021(4) 0.009(5) C23 0.056(6) 0.035(5) 0.027(4) 0.004(3) 0.017(4) 0.004(4) C24 0.023(4) 0.020(4) 0.021(3) -0.003(3) 0.007(3) -0.001(3) C25 0.021(4) 0.022(4) 0.021(3) -0.008(3) 0.003(3) 0.008(3) C26 0.030(4) 0.023(4) 0.023(3) -0.003(3) 0.012(3) 0.006(3) C27 0.028(4) 0.026(4) 0.024(3) -0.001(3) 0.005(3) 0.007(3) C28 0.026(4) 0.030(4) 0.022(3) -0.002(3) 0.001(3) 0.006(3) C29 0.024(4) 0.025(4) 0.026(3) 0.000(3) 0.006(3) 0.001(3) C30 0.022(4) 0.024(4) 0.018(3) -0.004(3) 0.007(3) 0.005(3) C31 0.032(5) 0.046(5) 0.032(4) 0.016(4) -0.004(3) 0.000(4) C32 0.035(5) 0.082(8) 0.064(6) 0.025(6) -0.017(5) -0.014(5) C33 0.064(8) 0.156(13) 0.039(6) -0.014(7) -0.015(5) 0.004(8) C34 0.051(7) 0.065(7) 0.106(10) 0.016(7) -0.021(7) 0.014(6) C35 0.032(4) 0.025(4) 0.033(4) 0.001(3) 0.012(3) 0.002(3) C36 0.023(4) 0.024(4) 0.027(4) -0.001(3) 0.001(3) -0.004(3) C37 0.029(4) 0.029(4) 0.023(3) -0.003(3) 0.006(3) -0.005(3) C38 0.027(4) 0.030(4) 0.023(3) -0.002(3) -0.001(3) -0.002(3) C39 0.024(4) 0.022(4) 0.031(4) -0.002(3) 0.002(3) 0.000(3) C40 0.022(4) 0.023(4) 0.022(3) -0.003(3) -0.001(3) -0.007(3) C41 0.021(4) 0.022(4) 0.023(3) 0.005(3) -0.001(3) -0.005(3) C42 0.040(5) 0.029(4) 0.021(3) 0.005(3) -0.001(3) 0.002(4) C43 0.136(11) 0.044(6) 0.026(4) 0.002(4) -0.014(6) -0.002(7) C44 0.072(8) 0.059(7) 0.068(7) 0.040(6) -0.024(6) -0.020(6) C45 0.074(8) 0.083(8) 0.062(7) 0.032(6) 0.006(6) 0.041(7) C46 0.043(5) 0.038(5) 0.025(4) -0.002(3) -0.004(3) 0.011(4) C47 0.033(4) 0.025(4) 0.022(3) -0.004(3) 0.007(3) -0.001(3) C48 0.026(4) 0.023(4) 0.022(3) -0.007(3) 0.010(3) 0.001(3) C49 0.034(4) 0.020(4) 0.031(4) -0.001(3) 0.006(3) 0.006(3) C50 0.023(4) 0.028(4) 0.023(3) -0.010(3) 0.004(3) 0.003(3) C51 0.021(4) 0.029(4) 0.031(4) -0.008(3) 0.004(3) 0.002(3) C52 0.024(4) 0.027(4) 0.021(3) -0.008(3) 0.008(3) 0.003(3) C53 0.022(4) 0.024(4) 0.023(3) -0.008(3) 0.006(3) 0.000(3) C54 0.024(4) 0.038(5) 0.039(4) -0.005(4) -0.004(3) 0.008(4) C55 0.040(5) 0.046(5) 0.040(5) 0.002(4) -0.009(4) 0.006(4) C56 0.031(5) 0.060(6) 0.050(5) -0.009(5) -0.008(4) 0.018(4) C57 0.048(6) 0.043(5) 0.037(4) -0.005(4) -0.017(4) -0.009(4) C58 0.027(4) 0.027(4) 0.023(3) -0.003(3) 0.003(3) 0.002(3) C59 0.025(4) 0.021(4) 0.021(3) 0.001(3) 0.005(3) -0.003(3) C60 0.022(4) 0.029(4) 0.027(4) -0.002(3) 0.011(3) 0.003(3) C61 0.026(4) 0.029(4) 0.023(3) -0.004(3) 0.000(3) -0.003(3) C62 0.023(4) 0.020(4) 0.029(4) -0.005(3) 0.002(3) 0.004(3) C63 0.019(4) 0.027(4) 0.020(3) 0.004(3) 0.004(3) 0.004(3) C64 0.022(4) 0.018(3) 0.017(3) 0.003(3) 0.000(3) 0.002(3) C65 0.024(4) 0.032(4) 0.054(5) -0.008(4) 0.003(4) -0.006(4) C66 0.025(5) 0.051(6) 0.063(6) -0.006(5) -0.007(4) -0.009(4) C67 0.040(6) 0.076(8) 0.089(8) 0.037(6) -0.009(6) -0.028(6) C68 0.037(6) 0.066(8) 0.147(12) -0.068(8) 0.004(7) -0.010(5) C69 0.033(5) 0.046(5) 0.045(5) -0.001(4) -0.010(4) -0.005(4) C70 0.020(4) 0.024(4) 0.024(3) 0.000(3) 0.003(3) 0.005(3) C71 0.025(4) 0.029(4) 0.019(3) -0.005(3) 0.001(3) -0.002(3) C72 0.050(5) 0.030(4) 0.022(4) -0.002(3) 0.004(3) -0.001(4) C73 0.066(6) 0.028(4) 0.024(4) -0.005(3) 0.006(4) -0.009(4) C74 0.095(8) 0.030(5) 0.038(5) 0.004(4) 0.024(5) -0.008(5) C75 0.130(11) 0.032(5) 0.038(5) 0.015(4) 0.014(6) -0.006(6) C76 0.109(10) 0.037(5) 0.032(5) 0.005(4) -0.011(5) 0.009(6) C77 0.061(6) 0.037(5) 0.037(5) 0.003(4) -0.007(4) 0.000(5) C78 0.026(4) 0.030(4) 0.029(4) -0.005(3) -0.001(3) 0.001(3) C79 0.046(5) 0.033(5) 0.039(4) 0.010(4) 0.004(4) 0.009(4) C80 0.039(5) 0.047(6) 0.064(6) 0.015(5) 0.013(5) 0.008(4) C81 0.031(5) 0.040(5) 0.061(6) -0.004(4) 0.015(4) 0.000(4) C82 0.039(5) 0.031(4) 0.043(5) 0.003(4) 0.007(4) -0.001(4) C83 0.028(4) 0.035(4) 0.032(4) -0.004(3) 0.005(3) 0.007(4) C84 0.037(5) 0.029(4) 0.032(4) -0.002(4) 0.002(4) 0.001(4) C85 0.039(5) 0.031(4) 0.019(3) 0.000(3) 0.002(3) -0.008(4) C86 0.058(6) 0.031(4) 0.031(4) 0.000(4) 0.009(4) -0.002(4) C87 0.045(5) 0.031(4) 0.033(4) -0.005(3) 0.010(4) -0.008(4) C88 0.047(5) 0.041(5) 0.047(5) 0.000(4) 0.020(4) -0.002(4) C89 0.025(4) 0.035(4) 0.032(4) 0.001(3) 0.001(3) 0.002(3) C90 0.033(5) 0.044(5) 0.057(6) 0.012(4) 0.005(4) 0.008(4) C91 0.032(5) 0.037(5) 0.043(5) 0.003(4) 0.011(4) -0.005(4) C92 0.037(5) 0.053(6) 0.054(6) 0.014(5) -0.008(5) 0.002(5) C93 0.042(5) 0.044(5) 0.042(5) 0.015(4) 0.013(4) 0.007(4) C94 0.031(4) 0.037(4) 0.024(4) -0.007(3) 0.005(3) -0.004(4) O1 0.030(3) 0.052(4) 0.044(3) 0.003(3) 0.009(3) -0.012(3) O2 0.037(3) 0.045(3) 0.026(3) 0.007(2) 0.008(2) 0.018(3) O3 0.048(4) 0.082(5) 0.050(4) -0.013(4) -0.011(3) -0.004(4) O4 0.058(4) 0.038(3) 0.062(4) -0.005(3) 0.031(3) 0.015(3) O5 0.066(4) 0.064(4) 0.023(3) -0.003(3) 0.010(3) 0.025(4) O6 0.024(3) 0.057(4) 0.036(3) 0.003(3) 0.010(2) 0.003(3) O7 0.092(6) 0.040(4) 0.080(5) -0.005(3) 0.055(5) -0.020(4) O8 0.038(4) 0.061(4) 0.045(3) -0.027(3) 0.000(3) -0.005(3) O9 0.058(4) 0.067(5) 0.057(4) 0.027(4) 0.020(3) 0.033(4) O10 0.029(3) 0.054(4) 0.029(3) 0.005(3) 0.007(2) 0.004(3) O11 0.074(5) 0.038(4) 0.051(4) 0.003(3) 0.032(4) -0.007(3) O12 0.016(2) 0.022(2) 0.023(2) -0.0056(19) 0.0033(19) 0.006(2) O13 0.027(3) 0.028(3) 0.030(3) 0.009(2) 0.003(2) 0.001(2) O14 0.025(3) 0.026(3) 0.018(2) -0.0057(19) -0.003(2) 0.001(2) O15 0.019(3) 0.027(3) 0.031(3) 0.001(2) 0.001(2) -0.003(2) O16 0.053(4) 0.041(3) 0.037(3) 0.010(3) 0.014(3) 0.010(3) O17 0.038(4) 0.058(4) 0.045(3) -0.006(3) 0.003(3) -0.015(3) O18 0.077(5) 0.052(4) 0.040(3) 0.008(3) 0.025(3) -0.009(4) O19 0.053(4) 0.061(4) 0.044(4) -0.001(3) -0.005(3) -0.010(3) O20 0.070(5) 0.060(5) 0.094(6) -0.013(4) 0.037(5) 0.014(4) O21 0.043(4) 0.065(4) 0.035(3) -0.004(3) 0.015(3) -0.002(3) O22 0.049(4) 0.090(5) 0.057(4) 0.043(4) 0.021(3) 0.016(4) O23 0.057(5) 0.050(4) 0.082(5) -0.013(4) 0.013(4) -0.015(4) O24 0.052(4) 0.069(5) 0.072(5) 0.008(4) -0.021(4) -0.010(4) O25 0.076(5) 0.046(4) 0.063(4) 0.015(3) 0.021(4) 0.012(4) O26 0.037(3) 0.056(4) 0.024(3) 0.005(3) -0.002(3) -0.001(3) P1 0.0193(9) 0.0199(9) 0.0191(8) -0.0010(7) 0.0035(7) 0.0021(7) P2 0.0281(10) 0.0281(10) 0.0210(9) -0.0030(7) 0.0006(8) -0.0027(8) Ir1 0.01804(14) 0.02028(14) 0.01939(12) -0.00076(10) 0.00444(10) 0.00252(11) Ir2 0.01936(14) 0.03001(16) 0.02268(13) 0.00010(11) 0.00361(11) 0.00425(12) Ir3 0.02601(15) 0.02517(15) 0.02146(13) 0.00040(11) 0.00895(11) 0.00308(12) Ir4 0.02545(15) 0.02152(14) 0.02616(14) -0.00217(11) 0.00651(12) 0.00359(12) Ir5 0.02373(16) 0.02099(16) 0.01605(14) -0.00103(12) 0.00290(12) -0.00326(13) Ir6 0.02554(17) 0.02727(17) 0.02162(15) 0.00373(12) 0.00503(12) -0.00315(13) Ir7 0.03415(19) 0.02233(17) 0.02386(15) -0.00134(12) 0.00958(13) -0.00223(14) Ir8 0.02729(18) 0.03132(19) 0.02442(15) 0.00619(13) 0.00276(13) 0.00261(15) Ir5A 0.049(3) 0.082(4) 0.031(2) 0.001(2) 0.002(2) -0.010(3) Ir6A 0.082(4) 0.085(4) 0.041(3) 0.008(3) 0.013(3) -0.009(3) Ir7A 0.059(3) 0.062(3) 0.060(3) 0.004(3) 0.023(3) -0.021(3) Ir8A 0.059(4) 0.076(4) 0.106(5) 0.004(4) 0.017(3) -0.028(3) _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 C1 O1 1.125(9) . ? C1 Ir1 1.880(8) . ? C2 O2 1.147(8) . ? C2 Ir1 2.072(7) . ? C2 Ir3 2.174(8) . ? C3 O3 1.121(10) . ? C3 Ir4 1.936(9) . ? C4 O4 1.115(9) . ? C4 Ir4 1.938(8) . ? C5 O5 1.133(9) . ? C5 Ir3 1.890(8) . ? C6 O6 1.145(9) . ? C6 Ir3 2.110(8) . ? C6 Ir2 2.118(7) . ? C7 O7 1.134(10) . ? C7 Ir3 1.902(9) . ? C8 O8 1.137(10) . ? C8 Ir2 1.908(9) . ? C9 O9 1.132(10) . ? C9 Ir2 1.897(9) . ? C10 O10 1.166(8) . ? C10 Ir1 2.034(7) . ? C10 Ir2 2.136(7) . ? C11 O11 1.127(9) . ? C11 Ir4 1.929(9) . ? C12 C13 1.391(10) . ? C12 C17 1.400(10) . ? C12 P1 1.811(7) . ? C13 C14 1.385(10) . ? C13 H13 0.9500 . ? C14 C15 1.390(12) . ? C14 H14 0.9500 . ? C15 C16 1.367(12) . ? C15 H15 0.9500 . ? C16 C17 1.385(11) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C19 1.374(10) . ? C18 C23 1.379(10) . ? C18 P1 1.823(7) . ? C19 C20 1.408(11) . ? C19 H19 0.9500 . ? C20 C21 1.389(13) . ? C20 H20 0.9500 . ? C21 C22 1.357(12) . ? C21 H21 0.9500 . ? C22 C23 1.372(11) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 O12 1.430(8) . ? C24 P1 1.830(7) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.387(10) . ? C25 C30 1.390(10) . ? C25 O12 1.414(8) . ? C26 C27 1.383(10) . ? C26 C35 1.525(10) . ? C27 C28 1.386(10) . ? C27 H27 0.9500 . ? C28 C29 1.410(10) . ? C28 C31 1.522(10) . ? C29 C30 1.387(10) . ? C29 H29 0.9500 . ? C30 C70 1.537(9) . ? C31 C33 1.498(13) . ? C31 C32 1.536(12) . ? C31 C34 1.538(13) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.531(10) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.389(10) . ? C36 C41 1.396(10) . ? C37 C38 1.391(10) . ? C37 H37 0.9500 . ? C38 C39 1.384(10) . ? C38 C42 1.548(10) . ? C39 C40 1.391(10) . ? C39 H39 0.9500 . ? C40 C41 1.392(10) . ? C40 C47 1.519(9) . ? C41 O13 1.381(8) . ? C42 C43 1.484(11) . ? C42 C44 1.525(12) . ? C42 C45 1.549(13) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 O13 1.431(9) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.507(10) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C53 1.394(10) . ? C48 C49 1.397(10) . ? C49 C50 1.409(10) . ? C49 H49 0.9500 . ? C50 C51 1.364(10) . ? C50 C54 1.554(10) . ? C51 C52 1.408(10) . ? C51 H51 0.9500 . ? C52 C53 1.387(10) . ? C52 C58 1.509(10) . ? C53 O14 1.429(8) . ? C54 C55 1.517(11) . ? C54 C56 1.529(11) . ? C54 C57 1.542(11) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 C59 1.516(9) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.367(10) . ? C59 C64 1.413(10) . ? C60 C61 1.398(10) . ? C60 H60 0.9500 . ? C61 C62 1.408(10) . ? C61 C65 1.542(10) . ? C62 C63 1.388(10) . ? C62 H62 0.9500 . ? C63 C64 1.382(9) . ? C63 C70 1.521(9) . ? C64 O15 1.389(8) . ? C65 C67 1.520(13) . ? C65 C68 1.521(12) . ? C65 C66 1.532(12) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 O15 1.438(9) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 O14 1.420(8) . ? C71 P2 1.845(7) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.383(12) . ? C72 C77 1.394(12) . ? C72 P2 1.803(8) . ? C73 C74 1.397(11) . ? C73 H73 0.9500 . ? C74 C75 1.386(15) . ? C74 H74 0.9500 . ? C75 C76 1.368(15) . ? C75 H75 0.9500 . ? C76 C77 1.375(12) . ? C76 H76 0.9500 . ? C77 H77 0.9500 . ? C78 C83 1.379(11) . ? C78 C79 1.390(11) . ? C78 P2 1.823(8) . ? C79 C80 1.391(12) . ? C79 H79 0.9500 . ? C80 C81 1.360(12) . ? C80 H80 0.9500 . ? C81 C82 1.388(12) . ? C81 H81 0.9500 . ? C82 C83 1.371(11) . ? C82 H82 0.9500 . ? C83 H83 0.9500 . ? C84 Ir6A 1.137(9) . ? C84 O16 1.159(9) . ? C84 Ir5 2.077(8) . ? C84 Ir8 2.122(8) . ? C85 O17 1.129(9) . ? C85 Ir5 1.868(8) . ? C86 O18 1.156(10) . ? C86 Ir7 1.916(9) . ? C86 Ir6A 2.054(10) . ? C87 O19 1.100(10) . ? C87 Ir7 1.944(9) . ? C87 Ir7A 2.104(11) . ? C88 O20 1.128(10) . ? C88 Ir7 1.920(9) . ? C88 Ir7A 2.085(11) . ? C89 O21 1.118(9) . ? C89 Ir6 1.884(8) . ? C89 Ir7A 2.393(9) . ? C90 O22 1.195(10) . ? C90 Ir8A 1.520(12) . ? C90 Ir8 2.066(9) . ? C90 Ir6 2.093(9) . ? C90 Ir7A 2.613(11) . ? C91 O23 1.121(10) . ? C91 Ir6 1.910(9) . ? C92 O24 1.133(11) . ? C92 Ir8A 1.792(12) . ? C92 Ir8 1.910(10) . ? C93 O25 1.117(10) . ? C93 Ir8 1.895(9) . ? C94 O26 1.149(9) . ? C94 Ir5A 1.379(9) . ? C94 Ir5 2.075(8) . ? C94 Ir6 2.176(8) . ? C94 Ir7A 2.562(10) . ? O16 Ir6A 2.014(8) . ? O26 Ir5A 2.442(7) . ? P1 Ir1 2.3364(18) . ? P2 Ir5A 2.248(5) . ? P2 Ir5 2.3325(19) . ? Ir1 Ir4 2.7289(5) . ? Ir1 Ir3 2.7559(5) . ? Ir1 Ir2 2.7709(5) . ? Ir2 Ir3 2.7062(5) . ? Ir2 Ir4 2.7238(5) . ? Ir3 Ir4 2.7024(5) . ? Ir5 Ir7 2.7163(5) . ? Ir5 Ir8 2.7537(6) . ? Ir5 Ir6 2.7598(5) . ? Ir6 Ir7 2.7177(6) . ? Ir6 Ir8 2.7227(5) . ? Ir7 Ir8 2.7131(5) . ? Ir5A Ir7A 2.702(8) . ? Ir5A Ir6A 2.719(8) . ? Ir5A Ir8A 2.740(9) . ? Ir6A Ir8A 2.738(9) . ? Ir6A Ir7A 2.756(7) . ? Ir7A Ir8A 2.732(9) . ? 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 O1 C1 Ir1 174.5(7) . . ? O2 C2 Ir1 143.6(6) . . ? O2 C2 Ir3 135.5(5) . . ? Ir1 C2 Ir3 80.9(3) . . ? O3 C3 Ir4 178.0(8) . . ? O4 C4 Ir4 178.1(7) . . ? O5 C5 Ir3 176.4(8) . . ? O6 C6 Ir3 140.6(6) . . ? O6 C6 Ir2 139.7(6) . . ? Ir3 C6 Ir2 79.6(3) . . ? O7 C7 Ir3 173.8(8) . . ? O8 C8 Ir2 179.3(8) . . ? O9 C9 Ir2 175.4(8) . . ? O10 C10 Ir1 143.1(6) . . ? O10 C10 Ir2 133.3(6) . . ? Ir1 C10 Ir2 83.2(2) . . ? O11 C11 Ir4 179.3(7) . . ? C13 C12 C17 118.4(7) . . ? C13 C12 P1 121.7(6) . . ? C17 C12 P1 119.6(5) . . ? C14 C13 C12 120.8(7) . . ? C14 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? C13 C14 C15 119.8(7) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C16 C15 C14 120.1(8) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C15 C16 C17 120.5(8) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C16 C17 C12 120.4(7) . . ? C16 C17 H17 119.8 . . ? C12 C17 H17 119.8 . . ? C19 C18 C23 119.3(7) . . ? C19 C18 P1 121.3(6) . . ? C23 C18 P1 119.3(6) . . ? C18 C19 C20 119.5(8) . . ? C18 C19 H19 120.2 . . ? C20 C19 H19 120.2 . . ? C21 C20 C19 120.2(8) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C22 C21 C20 118.8(7) . . ? C22 C21 H21 120.6 . . ? C20 C21 H21 120.6 . . ? C21 C22 C23 121.5(8) . . ? C21 C22 H22 119.3 . . ? C23 C22 H22 119.3 . . ? C22 C23 C18 120.7(8) . . ? C22 C23 H23 119.7 . . ? C18 C23 H23 119.7 . . ? O12 C24 P1 113.0(4) . . ? O12 C24 H24A 109.0 . . ? P1 C24 H24A 109.0 . . ? O12 C24 H24B 109.0 . . ? P1 C24 H24B 109.0 . . ? H24A C24 H24B 107.8 . . ? C26 C25 C30 120.6(6) . . ? C26 C25 O12 119.4(6) . . ? C30 C25 O12 120.0(6) . . ? C27 C26 C25 118.1(7) . . ? C27 C26 C35 118.7(6) . . ? C25 C26 C35 123.0(7) . . ? C26 C27 C28 123.4(7) . . ? C26 C27 H27 118.3 . . ? C28 C27 H27 118.3 . . ? C27 C28 C29 116.4(7) . . ? C27 C28 C31 122.0(7) . . ? C29 C28 C31 121.6(7) . . ? C30 C29 C28 121.5(7) . . ? C30 C29 H29 119.3 . . ? C28 C29 H29 119.3 . . ? C29 C30 C25 119.2(6) . . ? C29 C30 C70 118.9(6) . . ? C25 C30 C70 121.9(6) . . ? C33 C31 C28 109.6(7) . . ? C33 C31 C32 107.5(9) . . ? C28 C31 C32 112.9(6) . . ? C33 C31 C34 109.7(9) . . ? C28 C31 C34 109.2(7) . . ? C32 C31 C34 107.9(8) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C26 C35 C36 109.2(6) . . ? C26 C35 H35A 109.8 . . ? C36 C35 H35A 109.8 . . ? C26 C35 H35B 109.8 . . ? C36 C35 H35B 109.8 . . ? H35A C35 H35B 108.3 . . ? C37 C36 C41 118.2(7) . . ? C37 C36 C35 121.7(6) . . ? C41 C36 C35 119.8(6) . . ? C36 C37 C38 122.1(7) . . ? C36 C37 H37 119.0 . . ? C38 C37 H37 119.0 . . ? C39 C38 C37 118.1(7) . . ? C39 C38 C42 121.4(7) . . ? C37 C38 C42 120.6(6) . . ? C38 C39 C40 121.9(7) . . ? C38 C39 H39 119.1 . . ? C40 C39 H39 119.1 . . ? C39 C40 C41 118.6(6) . . ? C39 C40 C47 120.9(6) . . ? C41 C40 C47 120.5(6) . . ? O13 C41 C40 117.8(6) . . ? O13 C41 C36 120.8(6) . . ? C40 C41 C36 121.1(6) . . ? C43 C42 C44 110.4(8) . . ? C43 C42 C38 112.6(7) . . ? C44 C42 C38 108.8(6) . . ? C43 C42 C45 108.3(8) . . ? C44 C42 C45 105.0(8) . . ? C38 C42 C45 111.4(7) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42 C45 H45A 109.5 . . ? C42 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C42 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O13 C46 H46A 109.5 . . ? O13 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? O13 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 C40 112.5(6) . . ? C48 C47 H47A 109.1 . . ? C40 C47 H47A 109.1 . . ? C48 C47 H47B 109.1 . . ? C40 C47 H47B 109.1 . . ? H47A C47 H47B 107.8 . . ? C53 C48 C49 117.0(7) . . ? C53 C48 C47 122.5(6) . . ? C49 C48 C47 120.4(6) . . ? C48 C49 C50 122.3(7) . . ? C48 C49 H49 118.8 . . ? C50 C49 H49 118.8 . . ? C51 C50 C49 117.3(7) . . ? C51 C50 C54 120.7(7) . . ? C49 C50 C54 121.9(7) . . ? C50 C51 C52 123.2(7) . . ? C50 C51 H51 118.4 . . ? C52 C51 H51 118.4 . . ? C53 C52 C51 116.8(7) . . ? C53 C52 C58 123.9(7) . . ? C51 C52 C58 119.1(7) . . ? C52 C53 C48 122.7(7) . . ? C52 C53 O14 118.5(6) . . ? C48 C53 O14 118.7(6) . . ? C55 C54 C56 109.2(7) . . ? C55 C54 C57 108.3(7) . . ? C56 C54 C57 108.2(7) . . ? C55 C54 C50 113.0(7) . . ? C56 C54 C50 107.4(6) . . ? C57 C54 C50 110.6(6) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C52 C58 C59 109.3(5) . . ? C52 C58 H58A 109.8 . . ? C59 C58 H58A 109.8 . . ? C52 C58 H58B 109.8 . . ? C59 C58 H58B 109.8 . . ? H58A C58 H58B 108.3 . . ? C60 C59 C64 118.0(6) . . ? C60 C59 C58 121.0(6) . . ? C64 C59 C58 120.6(6) . . ? C59 C60 C61 123.4(7) . . ? C59 C60 H60 118.3 . . ? C61 C60 H60 118.3 . . ? C60 C61 C62 116.4(6) . . ? C60 C61 C65 121.5(7) . . ? C62 C61 C65 121.8(6) . . ? C63 C62 C61 122.2(6) . . ? C63 C62 H62 118.9 . . ? C61 C62 H62 118.9 . . ? C64 C63 C62 118.6(6) . . ? C64 C63 C70 120.1(6) . . ? C62 C63 C70 120.7(6) . . ? C63 C64 O15 120.3(6) . . ? C63 C64 C59 121.3(6) . . ? O15 C64 C59 118.2(6) . . ? C67 C65 C68 110.4(9) . . ? C67 C65 C66 108.5(8) . . ? C68 C65 C66 108.3(8) . . ? C67 C65 C61 108.6(7) . . ? C68 C65 C61 111.6(7) . . ? C66 C65 C61 109.5(7) . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C67 H67A 109.5 . . ? C65 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C65 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C65 C68 H68A 109.5 . . ? C65 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C65 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? O15 C69 H69A 109.5 . . ? O15 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? O15 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C63 C70 C30 109.3(5) . . ? C63 C70 H70A 109.8 . . ? C30 C70 H70A 109.8 . . ? C63 C70 H70B 109.8 . . ? C30 C70 H70B 109.8 . . ? H70A C70 H70B 108.3 . . ? O14 C71 P2 112.7(5) . . ? O14 C71 H71A 109.1 . . ? P2 C71 H71A 109.1 . . ? O14 C71 H71B 109.1 . . ? P2 C71 H71B 109.1 . . ? H71A C71 H71B 107.8 . . ? C73 C72 C77 118.8(8) . . ? C73 C72 P2 122.0(6) . . ? C77 C72 P2 118.2(7) . . ? C72 C73 C74 120.2(9) . . ? C72 C73 H73 119.9 . . ? C74 C73 H73 119.9 . . ? C75 C74 C73 120.5(10) . . ? C75 C74 H74 119.7 . . ? C73 C74 H74 119.7 . . ? C76 C75 C74 118.6(8) . . ? C76 C75 H75 120.7 . . ? C74 C75 H75 120.7 . . ? C75 C76 C77 121.8(10) . . ? C75 C76 H76 119.1 . . ? C77 C76 H76 119.1 . . ? C76 C77 C72 120.1(10) . . ? C76 C77 H77 120.0 . . ? C72 C77 H77 120.0 . . ? C83 C78 C79 118.1(7) . . ? C83 C78 P2 117.3(6) . . ? C79 C78 P2 124.4(6) . . ? C80 C79 C78 119.8(8) . . ? C80 C79 H79 120.1 . . ? C78 C79 H79 120.1 . . ? C81 C80 C79 121.4(8) . . ? C81 C80 H80 119.3 . . ? C79 C80 H80 119.3 . . ? C80 C81 C82 118.9(8) . . ? C80 C81 H81 120.6 . . ? C82 C81 H81 120.6 . . ? C83 C82 C81 120.0(8) . . ? C83 C82 H82 120.0 . . ? C81 C82 H82 120.0 . . ? C82 C83 C78 121.7(7) . . ? C82 C83 H83 119.1 . . ? C78 C83 H83 119.1 . . ? Ir6A C84 O16 122.7(8) . . ? Ir6A C84 Ir5 62.1(5) . . ? O16 C84 Ir5 140.9(7) . . ? Ir6A C84 Ir8 67.8(5) . . ? O16 C84 Ir8 137.2(7) . . ? Ir5 C84 Ir8 81.9(3) . . ? O17 C85 Ir5 176.7(8) . . ? O18 C86 Ir7 176.4(8) . . ? O18 C86 Ir6A 113.2(6) . . ? Ir7 C86 Ir6A 65.1(3) . . ? O19 C87 Ir7 177.8(8) . . ? O19 C87 Ir7A 150.8(7) . . ? Ir7 C87 Ir7A 31.4(2) . . ? O20 C88 Ir7 177.6(8) . . ? O20 C88 Ir7A 150.5(8) . . ? Ir7 C88 Ir7A 31.7(2) . . ? O21 C89 Ir6 179.6(8) . . ? O21 C89 Ir7A 133.1(7) . . ? Ir6 C89 Ir7A 46.5(2) . . ? O22 C90 Ir8A 147.7(9) . . ? O22 C90 Ir8 140.2(7) . . ? Ir8A C90 Ir8 28.6(3) . . ? O22 C90 Ir6 138.0(7) . . ? Ir8A C90 Ir6 68.1(4) . . ? Ir8 C90 Ir6 81.8(3) . . ? O22 C90 Ir7A 133.5(8) . . ? Ir8A C90 Ir7A 77.8(4) . . ? Ir8 C90 Ir7A 70.6(3) . . ? Ir6 C90 Ir7A 41.9(2) . . ? O23 C91 Ir6 176.3(8) . . ? O24 C92 Ir8A 146.2(9) . . ? O24 C92 Ir8 178.3(9) . . ? Ir8A C92 Ir8 32.2(3) . . ? O25 C93 Ir8 175.1(8) . . ? O26 C94 Ir5A 149.7(8) . . ? O26 C94 Ir5 144.1(6) . . ? Ir5A C94 Ir5 27.3(3) . . ? O26 C94 Ir6 134.8(6) . . ? Ir5A C94 Ir6 69.6(4) . . ? Ir5 C94 Ir6 80.9(3) . . ? O26 C94 Ir7A 129.1(6) . . ? Ir5A C94 Ir7A 80.5(5) . . ? Ir5 C94 Ir7A 71.7(3) . . ? Ir6 C94 Ir7A 42.40(19) . . ? C25 O12 C24 108.4(5) . . ? C41 O13 C46 116.4(6) . . ? C71 O14 C53 109.2(5) . . ? C64 O15 C69 112.4(5) . . ? C84 O16 Ir6A 28.4(5) . . ? C94 O26 Ir5A 16.5(4) . . ? C12 P1 C18 106.2(3) . . ? C12 P1 C24 105.9(3) . . ? C18 P1 C24 103.5(3) . . ? C12 P1 Ir1 115.6(2) . . ? C18 P1 Ir1 117.9(2) . . ? C24 P1 Ir1 106.4(2) . . ? C72 P2 C78 107.5(4) . . ? C72 P2 C71 106.2(4) . . ? C78 P2 C71 105.2(3) . . ? C72 P2 Ir5A 89.2(3) . . ? C78 P2 Ir5A 130.8(3) . . ? C71 P2 Ir5A 114.0(3) . . ? C72 P2 Ir5 114.2(2) . . ? C78 P2 Ir5 110.8(2) . . ? C71 P2 Ir5 112.3(2) . . ? Ir5A P2 Ir5 26.65(15) . . ? C1 Ir1 C10 92.3(3) . . ? C1 Ir1 C2 103.9(3) . . ? C10 Ir1 C2 159.5(3) . . ? C1 Ir1 P1 92.8(2) . . ? C10 Ir1 P1 100.7(2) . . ? C2 Ir1 P1 91.0(2) . . ? C1 Ir1 Ir4 96.5(2) . . ? C10 Ir1 Ir4 82.2(2) . . ? C2 Ir1 Ir4 83.7(2) . . ? P1 Ir1 Ir4 170.21(5) . . ? C1 Ir1 Ir3 143.7(2) . . ? C10 Ir1 Ir3 108.54(19) . . ? C2 Ir1 Ir3 51.2(2) . . ? P1 Ir1 Ir3 111.30(4) . . ? Ir4 Ir1 Ir3 59.034(11) . . ? C1 Ir1 Ir2 134.8(2) . . ? C10 Ir1 Ir2 49.96(19) . . ? C2 Ir1 Ir2 109.8(2) . . ? P1 Ir1 Ir2 115.38(4) . . ? Ir4 Ir1 Ir2 59.368(11) . . ? Ir3 Ir1 Ir2 58.635(13) . . ? C9 Ir2 C8 96.9(4) . . ? C9 Ir2 C6 104.1(3) . . ? C8 Ir2 C6 99.0(3) . . ? C9 Ir2 C10 92.2(3) . . ? C8 Ir2 C10 96.7(3) . . ? C6 Ir2 C10 155.7(3) . . ? C9 Ir2 Ir3 145.4(2) . . ? C8 Ir2 Ir3 108.6(2) . . ? C6 Ir2 Ir3 50.1(2) . . ? C10 Ir2 Ir3 107.16(18) . . ? C9 Ir2 Ir4 97.1(3) . . ? C8 Ir2 Ir4 165.8(2) . . ? C6 Ir2 Ir4 79.7(2) . . ? C10 Ir2 Ir4 80.55(19) . . ? Ir3 Ir2 Ir4 59.692(13) . . ? C9 Ir2 Ir1 132.7(3) . . ? C8 Ir2 Ir1 108.6(2) . . ? C6 Ir2 Ir1 110.1(2) . . ? C10 Ir2 Ir1 46.80(18) . . ? Ir3 Ir2 Ir1 60.407(10) . . ? Ir4 Ir2 Ir1 59.549(12) . . ? C5 Ir3 C7 96.2(3) . . ? C5 Ir3 C6 102.0(3) . . ? C7 Ir3 C6 93.2(3) . . ? C5 Ir3 C2 93.3(3) . . ? C7 Ir3 C2 100.6(3) . . ? C6 Ir3 C2 158.1(3) . . ? C5 Ir3 Ir4 96.6(2) . . ? C7 Ir3 Ir4 166.6(2) . . ? C6 Ir3 Ir4 80.3(2) . . ? C2 Ir3 Ir4 82.53(19) . . ? C5 Ir3 Ir2 144.2(2) . . ? C7 Ir3 Ir2 106.4(2) . . ? C6 Ir3 Ir2 50.32(19) . . ? C2 Ir3 Ir2 108.89(17) . . ? Ir4 Ir3 Ir2 60.477(11) . . ? C5 Ir3 Ir1 134.0(2) . . ? C7 Ir3 Ir1 112.6(2) . . ? C6 Ir3 Ir1 110.93(19) . . ? C2 Ir3 Ir1 47.94(17) . . ? Ir4 Ir3 Ir1 59.984(10) . . ? Ir2 Ir3 Ir1 60.958(13) . . ? C11 Ir4 C3 101.8(4) . . ? C11 Ir4 C4 104.6(3) . . ? C3 Ir4 C4 97.7(3) . . ? C11 Ir4 Ir3 151.2(2) . . ? C3 Ir4 Ir3 97.1(3) . . ? C4 Ir4 Ir3 94.1(2) . . ? C11 Ir4 Ir2 95.4(2) . . ? C3 Ir4 Ir2 152.8(2) . . ? C4 Ir4 Ir2 98.1(2) . . ? Ir3 Ir4 Ir2 59.831(13) . . ? C11 Ir4 Ir1 95.3(2) . . ? C3 Ir4 Ir1 96.2(2) . . ? C4 Ir4 Ir1 152.8(2) . . ? Ir3 Ir4 Ir1 60.982(14) . . ? Ir2 Ir4 Ir1 61.084(13) . . ? C85 Ir5 C94 99.3(3) . . ? C85 Ir5 C84 96.5(3) . . ? C94 Ir5 C84 159.4(3) . . ? C85 Ir5 P2 93.1(2) . . ? C94 Ir5 P2 96.8(2) . . ? C84 Ir5 P2 95.6(2) . . ? C85 Ir5 Ir7 99.0(2) . . ? C94 Ir5 Ir7 80.9(2) . . ? C84 Ir5 Ir7 83.6(2) . . ? P2 Ir5 Ir7 167.93(5) . . ? C85 Ir5 Ir8 138.6(2) . . ? C94 Ir5 Ir8 110.1(2) . . ? C84 Ir5 Ir8 49.7(2) . . ? P2 Ir5 Ir8 111.06(5) . . ? Ir7 Ir5 Ir8 59.466(13) . . ? C85 Ir5 Ir6 143.2(2) . . ? C94 Ir5 Ir6 51.1(2) . . ? C84 Ir5 Ir6 108.9(2) . . ? P2 Ir5 Ir6 109.86(5) . . ? Ir7 Ir5 Ir6 59.503(13) . . ? Ir8 Ir5 Ir6 59.183(14) . . ? C89 Ir6 C91 96.4(3) . . ? C89 Ir6 C90 99.8(4) . . ? C91 Ir6 C90 97.3(4) . . ? C89 Ir6 C94 97.4(3) . . ? C91 Ir6 C94 97.3(3) . . ? C90 Ir6 C94 156.0(3) . . ? C89 Ir6 Ir7 96.4(2) . . ? C91 Ir6 Ir7 167.1(2) . . ? C90 Ir6 Ir7 82.4(3) . . ? C94 Ir6 Ir7 79.1(2) . . ? C89 Ir6 Ir8 139.6(2) . . ? C91 Ir6 Ir8 110.5(3) . . ? C90 Ir6 Ir8 48.7(3) . . ? C94 Ir6 Ir8 108.0(2) . . ? Ir7 Ir6 Ir8 59.827(13) . . ? C89 Ir6 Ir5 138.2(2) . . ? C91 Ir6 Ir5 109.0(2) . . ? C90 Ir6 Ir5 109.0(3) . . ? C94 Ir6 Ir5 47.9(2) . . ? Ir7 Ir6 Ir5 59.451(12) . . ? Ir8 Ir6 Ir5 60.297(14) . . ? C86 Ir7 C88 105.8(4) . . ? C86 Ir7 C87 98.3(4) . . ? C88 Ir7 C87 101.9(4) . . ? C86 Ir7 Ir8 96.7(3) . . ? C88 Ir7 Ir8 94.8(3) . . ? C87 Ir7 Ir8 153.6(2) . . ? C86 Ir7 Ir5 91.8(2) . . ? C88 Ir7 Ir5 152.0(3) . . ? C87 Ir7 Ir5 96.9(2) . . ? Ir8 Ir7 Ir5 60.954(14) . . ? C86 Ir7 Ir6 150.0(2) . . ? C88 Ir7 Ir6 95.7(3) . . ? C87 Ir7 Ir6 97.5(2) . . ? Ir8 Ir7 Ir6 60.177(13) . . ? Ir5 Ir7 Ir6 61.046(15) . . ? C93 Ir8 C92 100.4(4) . . ? C93 Ir8 C90 99.2(4) . . ? C92 Ir8 C90 93.6(4) . . ? C93 Ir8 C84 97.8(3) . . ? C92 Ir8 C84 96.5(4) . . ? C90 Ir8 C84 158.3(3) . . ? C93 Ir8 Ir7 92.6(3) . . ? C92 Ir8 Ir7 167.0(3) . . ? C90 Ir8 Ir7 83.0(3) . . ? C84 Ir8 Ir7 82.9(2) . . ? C93 Ir8 Ir6 137.6(3) . . ? C92 Ir8 Ir6 108.4(3) . . ? C90 Ir8 Ir6 49.5(2) . . ? C84 Ir8 Ir6 108.8(2) . . ? Ir7 Ir8 Ir6 59.996(14) . . ? C93 Ir8 Ir5 135.2(3) . . ? C92 Ir8 Ir5 110.5(3) . . ? C90 Ir8 Ir5 110.0(2) . . ? C84 Ir8 Ir5 48.3(2) . . ? Ir7 Ir8 Ir5 59.580(13) . . ? Ir6 Ir8 Ir5 60.520(12) . . ? C94 Ir5A P2 129.4(5) . . ? C94 Ir5A O26 13.7(4) . . ? P2 Ir5A O26 115.7(3) . . ? C94 Ir5A Ir7A 69.3(4) . . ? P2 Ir5A Ir7A 158.9(3) . . ? O26 Ir5A Ir7A 82.7(2) . . ? C94 Ir5A Ir6A 118.4(5) . . ? P2 Ir5A Ir6A 98.2(2) . . ? O26 Ir5A Ir6A 126.8(3) . . ? Ir7A Ir5A Ir6A 61.1(2) . . ? C94 Ir5A Ir8A 120.7(5) . . ? P2 Ir5A Ir8A 107.2(2) . . ? O26 Ir5A Ir8A 133.3(3) . . ? Ir7A Ir5A Ir8A 60.2(2) . . ? Ir6A Ir5A Ir8A 60.2(2) . . ? C84 Ir6A O16 29.0(5) . . ? C84 Ir6A C86 145.1(6) . . ? O16 Ir6A C86 116.2(4) . . ? C84 Ir6A Ir5A 88.8(6) . . ? O16 Ir6A Ir5A 113.5(3) . . ? C86 Ir6A Ir5A 121.7(3) . . ? C84 Ir6A Ir8A 82.5(6) . . ? O16 Ir6A Ir8A 107.6(3) . . ? C86 Ir6A Ir8A 125.7(4) . . ? Ir5A Ir6A Ir8A 60.3(2) . . ? C84 Ir6A Ir7A 138.5(6) . . ? O16 Ir6A Ir7A 167.0(4) . . ? C86 Ir6A Ir7A 76.0(3) . . ? Ir5A Ir6A Ir7A 59.14(19) . . ? Ir8A Ir6A Ir7A 59.6(2) . . ? C88 Ir7A C87 91.5(4) . . ? C88 Ir7A C89 104.5(4) . . ? C87 Ir7A C89 104.6(4) . . ? C88 Ir7A C94 171.5(4) . . ? C87 Ir7A C94 80.3(3) . . ? C89 Ir7A C94 76.1(3) . . ? C88 Ir7A C90 80.5(4) . . ? C87 Ir7A C90 171.5(4) . . ? C89 Ir7A C90 74.8(3) . . ? C94 Ir7A C90 107.6(3) . . ? C88 Ir7A Ir5A 156.0(4) . . ? C87 Ir7A Ir5A 99.8(3) . . ? C89 Ir7A Ir5A 93.2(3) . . ? C94 Ir7A Ir5A 30.2(2) . . ? C90 Ir7A Ir5A 88.7(3) . . ? C88 Ir7A Ir8A 101.4(4) . . ? C87 Ir7A Ir8A 154.1(4) . . ? C89 Ir7A Ir8A 93.9(3) . . ? C94 Ir7A Ir8A 86.9(3) . . ? C90 Ir7A Ir8A 33.0(3) . . ? Ir5A Ir7A Ir8A 60.6(2) . . ? C88 Ir7A Ir6A 98.1(3) . . ? C87 Ir7A Ir6A 96.4(3) . . ? C89 Ir7A Ir6A 148.5(3) . . ? C94 Ir7A Ir6A 84.7(3) . . ? C90 Ir7A Ir6A 87.8(3) . . ? Ir5A Ir7A Ir6A 59.8(2) . . ? Ir8A Ir7A Ir6A 59.9(2) . . ? C90 Ir8A C92 122.1(6) . . ? C90 Ir8A Ir7A 69.2(5) . . ? C92 Ir8A Ir7A 159.2(5) . . ? C90 Ir8A Ir6A 119.2(5) . . ? C92 Ir8A Ir6A 99.5(4) . . ? Ir7A Ir8A Ir6A 60.5(2) . . ? C90 Ir8A Ir5A 118.6(5) . . ? C92 Ir8A Ir5A 117.7(5) . . ? Ir7A Ir8A Ir5A 59.2(2) . . ? Ir6A Ir8A Ir5A 59.5(2) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 3.304 _refine_diff_density_min -1.485 _refine_diff_density_rms 0.160