Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_publication_text _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author_name 'Andrew S.Weller' _publ_contact_author_address ;Department of Chemistry University of Bath Bath, BA2 7AY United Kingdom ; _publ_contact_author_email a.s.weller@bath.ac.uk _publ_contact_author_phone '44 1225 38 3394' _publ_contact_author_fax '44 1225 82 6231' _publ_requested_coeditor_name ; Gemma L. Moxham, Simon Brayshaw, Thomas Douglas, John Lowe, Gabriele Kociok-K\"ohn, Andrew S. Weller ; _publ_section_title ; The Role of Halogenated Carborane Monoanions in Olefin Hydrogenation Catalysed by Cationic Iridium Phosphine Complexes ; loop_ _publ_author_name _publ_author_address 'Gemma L. Moxham' ;University of Bath Department of Chemistry Bath, BA2 7AY United Kingdom ; 'Simon Brayshaw' ;University of Bath Department of Chemistry Bath, BA2 7AY United Kingdom ; 'Thomas Douglas' ;University of Bath Department of Chemistry Bath, BA2 7AY United Kingdom ; 'John Lowe' ;University of Bath Department of Chemistry Bath, BA2 7AY United Kingdom ; G.Kociok-Kohn ;University of Bath Department of Chemistry Bath, BA2 7AY United Kingdom ; ; A.S.Weller ; ;University of Bath Department of Chemistry Bath, BA2 7AY United Kingdom ; data_h05asw3 _database_code_depnum_ccdc_archive 'CCDC 618589' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 1b _chemical_melting_point ? _chemical_formula_moiety 'C37 H36 B11 Cl6 P2 Ir,(C6 H5 F)' _chemical_formula_sum 'C43 H41 B11 Cl6 F Ir P2' _chemical_formula_weight 1162.51 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/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 35.046(4) _cell_length_b 13.0180(17) _cell_length_c 23.823(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.571(8) _cell_angle_gamma 90.00 _cell_volume 10774(2) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 98000 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 23.257 _exptl_crystal_description plate _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.433 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4576 _exptl_absorpt_coefficient_mu 2.869 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Nonius Kappa CCD' _diffrn_measurement_method '395 1.3 degree images with \f and \w scans' _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 26916 _diffrn_reflns_av_R_equivalents 0.5539 _diffrn_reflns_av_sigmaI/netI 0.2848 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 23.21 _reflns_number_total 6821 _reflns_number_gt 3089 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius program suite version 1.9 (1997)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119. ; _computing_structure_refinement ; SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick, Institut f. Anorg. Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998. ; _computing_molecular_graphics 'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material 'SHELX97-2, G. M. Sheldrick' _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^)+(0.1300P)^2^+1525.7361P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6821 _refine_ls_number_parameters 373 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2923 _refine_ls_R_factor_gt 0.1691 _refine_ls_wR_factor_ref 0.4497 _refine_ls_wR_factor_gt 0.3706 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir Ir 0.60816(5) 0.68174(12) 0.56676(7) 0.0488(6) Uani 1 1 d . . . P1 P 0.5628(3) 0.8096(9) 0.5396(4) 0.053(3) Uani 1 1 d . . . P2 P 0.6433(4) 0.5322(7) 0.5581(5) 0.051(3) Uani 1 1 d . . . Cl2 Cl 0.6679(3) 0.7978(7) 0.5785(4) 0.047(2) Uani 1 1 d . . . Cl1 Cl 0.6084(3) 0.7050(7) 0.6744(4) 0.050(2) Uani 1 1 d . . . Cl6 Cl 0.6321(3) 0.9846(8) 0.6710(4) 0.056(3) Uani 1 1 d . . . Cl3 Cl 0.7320(4) 1.0049(8) 0.6447(4) 0.059(3) Uani 1 1 d . . . Cl4 Cl 0.7048(4) 1.0426(9) 0.7882(5) 0.070(3) Uani 1 1 d . . . Cl5 Cl 0.6286(3) 0.8576(8) 0.8076(4) 0.058(3) Uani 1 1 d . . . C2 C 0.5287(8) 0.848(3) 0.5878(11) 0.068(14) Uani 1 1 d G . . C3 C 0.5425(6) 0.887(3) 0.6408(12) 0.061(12) Uiso 1 1 d G . . H3 H 0.5695 0.8940 0.6518 0.074 Uiso 1 1 calc R . . C4 C 0.5170(8) 0.917(3) 0.6776(10) 0.069(13) Uani 1 1 d G . . H4 H 0.5264 0.9443 0.7138 0.082 Uiso 1 1 calc R . . C5 C 0.4775(8) 0.908(3) 0.6615(14) 0.085(16) Uiso 1 1 d G . . H5 H 0.4601 0.9279 0.6866 0.102 Uiso 1 1 calc R . . C6 C 0.4637(6) 0.868(3) 0.6085(15) 0.09(2) Uani 1 1 d G . . H6 H 0.4368 0.8613 0.5975 0.113 Uiso 1 1 calc R . . C7 C 0.4893(8) 0.838(3) 0.5717(12) 0.11(2) Uiso 1 1 d G . . H7 H 0.4798 0.8110 0.5355 0.129 Uiso 1 1 calc R . . C8 C 0.5291(9) 0.767(2) 0.4754(10) 0.065(14) Uani 1 1 d G . . C9 C 0.5164(10) 0.8421(17) 0.4358(13) 0.095(18) Uiso 1 1 d G . . H9 H 0.5261 0.9102 0.4405 0.114 Uiso 1 1 calc R . . C10 C 0.4897(10) 0.818(2) 0.3893(12) 0.070(12) Uiso 1 1 d G . . H10 H 0.4811 0.8689 0.3622 0.084 Uiso 1 1 calc R . . C11 C 0.4756(9) 0.718(3) 0.3824(11) 0.087(17) Uiso 1 1 d G . . H11 H 0.4573 0.7012 0.3507 0.104 Uiso 1 1 calc R . . C12 C 0.4883(9) 0.6428(19) 0.4220(11) 0.068(14) Uani 1 1 d G . . H12 H 0.4786 0.5747 0.4173 0.082 Uiso 1 1 calc R . . C13 C 0.5150(9) 0.6674(18) 0.4685(10) 0.067(13) Uani 1 1 d G . . H13 H 0.5236 0.6160 0.4955 0.081 Uiso 1 1 calc R . . C14 C 0.5832(8) 0.9282(15) 0.5205(11) 0.059(12) Uani 1 1 d G . . C15 C 0.5764(8) 1.0205(18) 0.5468(11) 0.073(16) Uani 1 1 d G . . H15 H 0.5588 1.0230 0.5738 0.088 Uiso 1 1 calc R . . C16 C 0.5955(9) 1.1092(16) 0.5336(13) 0.076(16) Uani 1 1 d G . . H16 H 0.5908 1.1723 0.5516 0.091 Uiso 1 1 calc R . . C17 C 0.6213(9) 1.106(2) 0.4940(15) 0.09(2) Uani 1 1 d G . . H17 H 0.6343 1.1662 0.4850 0.113 Uiso 1 1 calc R . . C18 C 0.6280(8) 1.013(3) 0.4677(12) 0.082(16) Uani 1 1 d G . . H18 H 0.6456 1.0108 0.4407 0.099 Uiso 1 1 calc R . . C19 C 0.6090(8) 0.925(2) 0.4809(11) 0.052(10) Uiso 1 1 d G . . H19 H 0.6136 0.8615 0.4629 0.063 Uiso 1 1 calc R . . C20 C 0.6220(10) 0.459(2) 0.4917(11) 0.080(16) Uani 1 1 d G . . C21 C 0.5825(10) 0.444(3) 0.4811(16) 0.12(2) Uiso 1 1 d G . . H21 H 0.5664 0.4667 0.5079 0.142 Uiso 1 1 calc R . . C22 C 0.5664(9) 0.397(3) 0.4314(18) 0.11(2) Uani 1 1 d G . . H22 H 0.5393 0.3864 0.4242 0.127 Uiso 1 1 calc R . . C23 C 0.5899(14) 0.364(3) 0.3922(13) 0.084(17) Uani 1 1 d G . . H23 H 0.5789 0.3314 0.3582 0.101 Uiso 1 1 calc R . . C24 C 0.6294(13) 0.379(3) 0.4028(13) 0.12(3) Uani 1 1 d G . . H24 H 0.6455 0.3566 0.3760 0.143 Uiso 1 1 calc R . . C25 C 0.6455(9) 0.427(3) 0.4525(15) 0.071(14) Uani 1 1 d G . . H25 H 0.6726 0.4368 0.4598 0.085 Uiso 1 1 calc R . . C26 C 0.6933(6) 0.557(2) 0.5462(11) 0.049(10) Uiso 1 1 d G . . C27 C 0.6987(6) 0.611(2) 0.4976(10) 0.066(13) Uani 1 1 d G . . H27 H 0.6771 0.6369 0.4733 0.079 Uiso 1 1 calc R . . C28 C 0.7357(8) 0.629(2) 0.4846(9) 0.045(9) Uiso 1 1 d G . . H28 H 0.7394 0.6656 0.4514 0.053 Uiso 1 1 calc R . . C29 C 0.7673(6) 0.591(2) 0.5201(11) 0.063(13) Uani 1 1 d G . . H29 H 0.7926 0.6030 0.5112 0.075 Uiso 1 1 calc R . . C30 C 0.7619(7) 0.537(2) 0.5687(10) 0.067(14) Uani 1 1 d G . . H30 H 0.7835 0.5116 0.5930 0.080 Uiso 1 1 calc R . . C31 C 0.7249(8) 0.520(2) 0.5817(9) 0.070(14) Uani 1 1 d G . . H31 H 0.7213 0.4829 0.6149 0.084 Uiso 1 1 calc R . . C32 C 0.6481(8) 0.4283(15) 0.6101(9) 0.044(10) Uani 1 1 d G . . C33 C 0.6647(8) 0.3347(18) 0.5990(8) 0.059(12) Uani 1 1 d G . . H33 H 0.6763 0.3261 0.5655 0.071 Uiso 1 1 calc R . . C34 C 0.6642(8) 0.2538(15) 0.6370(9) 0.066(14) Uani 1 1 d G . . H34 H 0.6756 0.1899 0.6294 0.079 Uiso 1 1 calc R . . C35 C 0.6473(7) 0.2665(15) 0.6861(8) 0.045(9) Uiso 1 1 d G . . H35 H 0.6470 0.2112 0.7120 0.054 Uiso 1 1 calc R . . C36 C 0.6307(7) 0.3601(17) 0.6972(8) 0.038(8) Uiso 1 1 d G . . H36 H 0.6191 0.3688 0.7307 0.046 Uiso 1 1 calc R . . C37 C 0.6311(7) 0.4410(14) 0.6592(10) 0.052(10) Uiso 1 1 d G . . H37 H 0.6198 0.5050 0.6668 0.063 Uiso 1 1 calc R . . C1 C 0.730(2) 0.724(4) 0.747(2) 0.09(2) Uani 1 1 d . . . H1 H 0.7538 0.6693 0.7638 0.113 Uiso 1 1 calc R . . B2 B 0.6861(15) 0.699(4) 0.762(2) 0.058(13) Uiso 1 1 d . . . H2A H 0.6788 0.6326 0.7881 0.070 Uiso 1 1 calc R . . B3 B 0.6973(15) 0.683(5) 0.696(2) 0.062(13) Uiso 1 1 d . . . H3A H 0.6959 0.6027 0.6785 0.074 Uiso 1 1 calc R . . B4 B 0.7326(18) 0.773(3) 0.6814(17) 0.058(15) Uani 1 1 d . . . H4A H 0.7545 0.7530 0.6527 0.069 Uiso 1 1 calc R . . B5 B 0.7465(16) 0.846(4) 0.746(2) 0.061(15) Uani 1 1 d . . . H5A H 0.7768 0.8713 0.7588 0.074 Uiso 1 1 calc R . . B6 B 0.7129(11) 0.803(4) 0.7950(15) 0.048(13) Uani 1 1 d . . . H6A H 0.7207 0.8049 0.8421 0.057 Uiso 1 1 calc R . . B7 B 0.6559(19) 0.754(5) 0.699(2) 0.073(16) Uiso 1 1 d . . . B8 B 0.6864(13) 0.796(3) 0.6538(17) 0.042(10) Uiso 1 1 d . . . B9 B 0.7136(15) 0.903(4) 0.684(2) 0.051(12) Uani 1 1 d . . . B10 B 0.7061(18) 0.919(4) 0.760(3) 0.068(16) Uani 1 1 d . . . B11 B 0.6586(19) 0.824(4) 0.7643(18) 0.067(18) Uani 1 1 d . . . B12 B 0.665(2) 0.884(3) 0.6980(17) 0.062(17) Uani 1 1 d . . . C40 C 0.5754(18) 0.207(5) 0.805(3) 0.24(6) Uiso 1 1 d G . . C41 C 0.612(2) 0.165(4) 0.814(2) 0.13(3) Uiso 1 1 d G . . H41 H 0.6171 0.1002 0.7976 0.158 Uiso 1 1 calc R . . C42 C 0.6420(15) 0.218(5) 0.845(2) 0.15(3) Uiso 1 1 d G . . H42 H 0.6672 0.1898 0.8510 0.181 Uiso 1 1 calc R . . C43 C 0.6350(15) 0.313(4) 0.869(2) 0.17(4) Uiso 1 1 d G . . H43 H 0.6553 0.3495 0.8903 0.205 Uiso 1 1 calc R . . C44 C 0.5981(18) 0.355(4) 0.860(2) 0.096(18) Uiso 1 1 d G . . H44 H 0.5933 0.4195 0.8762 0.116 Uiso 1 1 calc R . . C45 C 0.5684(14) 0.301(5) 0.829(3) 0.21(5) Uiso 1 1 d G . . H45 H 0.5432 0.3299 0.8228 0.257 Uiso 1 1 calc R . . F F 0.553(2) 0.134(6) 0.773(3) 0.22(3) Uiso 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 Ir 0.0697(11) 0.0291(8) 0.0495(9) -0.0017(8) 0.0152(7) -0.0015(9) P1 0.061(7) 0.039(6) 0.058(6) -0.001(5) 0.007(5) -0.005(6) P2 0.072(8) 0.025(5) 0.060(7) 0.001(5) 0.022(5) 0.001(5) Cl2 0.072(7) 0.033(5) 0.038(5) 0.000(4) 0.012(4) -0.002(4) Cl1 0.069(7) 0.036(5) 0.046(5) -0.005(4) 0.011(4) -0.004(4) Cl6 0.071(7) 0.041(6) 0.056(6) -0.007(4) 0.004(5) 0.009(5) Cl3 0.084(8) 0.046(6) 0.050(6) 0.008(5) 0.017(5) -0.015(5) Cl4 0.110(10) 0.044(6) 0.058(7) -0.008(5) 0.017(6) -0.014(6) Cl5 0.078(8) 0.051(6) 0.050(6) -0.005(4) 0.029(5) 0.005(5) C2 0.04(2) 0.10(4) 0.06(3) 0.02(3) -0.01(2) 0.00(2) C4 0.04(3) 0.09(4) 0.07(3) 0.00(3) 0.02(2) -0.01(2) C6 0.06(3) 0.06(3) 0.18(6) -0.07(3) 0.06(3) -0.03(2) C8 0.13(4) 0.03(2) 0.04(2) 0.001(18) 0.03(2) -0.05(3) C12 0.10(4) 0.07(3) 0.05(2) 0.00(2) 0.04(2) -0.04(3) C13 0.08(3) 0.07(3) 0.06(3) -0.03(2) 0.01(2) 0.00(3) C14 0.06(3) 0.07(3) 0.05(2) -0.01(2) 0.03(2) 0.01(2) C15 0.11(4) 0.01(2) 0.09(3) -0.01(2) -0.03(3) 0.01(2) C16 0.07(4) 0.07(3) 0.08(3) -0.01(3) -0.03(3) -0.03(3) C17 0.05(3) 0.14(6) 0.10(4) 0.01(4) 0.01(3) -0.05(4) C18 0.08(4) 0.07(4) 0.10(4) 0.01(3) 0.03(3) 0.04(3) C20 0.11(5) 0.04(3) 0.10(4) 0.04(3) 0.05(3) 0.01(3) C22 0.10(5) 0.07(4) 0.14(5) -0.07(4) -0.01(4) -0.01(3) C23 0.11(5) 0.07(3) 0.08(4) 0.00(3) 0.01(3) -0.03(3) C24 0.23(10) 0.06(4) 0.08(4) 0.03(3) 0.05(5) -0.03(5) C25 0.09(4) 0.07(3) 0.05(3) 0.02(2) 0.03(3) -0.02(3) C27 0.10(4) 0.04(2) 0.06(3) 0.01(2) 0.02(2) 0.01(2) C29 0.04(3) 0.11(4) 0.04(2) -0.02(2) 0.036(19) -0.02(2) C30 0.10(4) 0.03(2) 0.07(3) -0.01(2) 0.02(3) 0.03(2) C31 0.09(4) 0.05(3) 0.06(3) -0.01(2) 0.02(3) 0.02(3) C32 0.07(3) 0.011(16) 0.05(2) 0.007(15) 0.001(19) -0.014(17) C33 0.07(3) 0.06(3) 0.05(2) 0.01(2) 0.04(2) 0.03(2) C34 0.09(4) 0.09(4) 0.018(19) 0.01(2) 0.009(19) 0.00(3) C1 0.15(6) 0.08(4) 0.07(3) 0.05(3) 0.07(3) 0.06(4) B4 0.12(5) 0.03(2) 0.02(2) 0.003(18) 0.02(2) -0.02(3) B5 0.06(3) 0.07(4) 0.05(3) -0.03(2) -0.02(2) 0.00(3) B6 0.02(2) 0.10(4) 0.025(19) -0.04(2) 0.017(15) -0.01(2) B9 0.05(3) 0.05(3) 0.05(3) 0.01(2) 0.01(2) -0.02(2) B10 0.07(4) 0.05(3) 0.09(4) -0.01(3) 0.05(3) -0.01(3) B11 0.14(5) 0.03(2) 0.04(2) -0.02(2) 0.06(3) -0.04(3) B12 0.15(6) 0.02(2) 0.02(2) 0.013(17) 0.03(2) 0.04(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 Ir P2 2.328(11) . ? Ir P1 2.333(12) . ? Ir Cl2 2.567(10) . ? Ir Cl1 2.582(9) . ? P1 C14 1.79(2) . ? P1 C2 1.83(3) . ? P1 C8 1.89(2) . ? P2 C32 1.827(19) . ? P2 C26 1.84(2) . ? P2 C20 1.91(3) . ? Cl2 B8 1.83(4) . ? Cl1 B7 1.81(7) . ? Cl6 B12 1.80(5) . ? Cl3 B9 1.79(4) . ? Cl4 B10 1.74(6) . ? Cl5 B11 1.63(5) . ? C2 C3 1.3900 . ? C2 C7 1.3900 . ? C3 C4 1.3900 . ? C3 H3 0.9500 . ? C4 C5 1.3900 . ? C4 H4 0.9500 . ? C5 C6 1.3900 . ? C5 H5 0.9500 . ? C6 C7 1.3900 . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C9 H9 0.9500 . ? C10 C11 1.3900 . ? C10 H10 0.9500 . ? C11 C12 1.3900 . ? C11 H11 0.9500 . ? C12 C13 1.3900 . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C15 1.3900 . ? C14 C19 1.3900 . ? C15 C16 1.3900 . ? C15 H15 0.9500 . ? C16 C17 1.3900 . ? C16 H16 0.9500 . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 C19 1.3900 . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.3900 . ? C20 C25 1.3900 . ? C21 C22 1.3900 . ? C21 H21 0.9500 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 C25 1.3900 . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 C29 1.3900 . ? C28 H28 0.9500 . ? C29 C30 1.3900 . ? C29 H29 0.9500 . ? C30 C31 1.3900 . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.3900 . ? C32 C37 1.3900 . ? C33 C34 1.3900 . ? C33 H33 0.9500 . ? C34 C35 1.3900 . ? C34 H34 0.9500 . ? C35 C36 1.3900 . ? C35 H35 0.9500 . ? C36 C37 1.3900 . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C1 B3 1.66(9) . ? C1 B2 1.67(8) . ? C1 B5 1.68(8) . ? C1 B4 1.70(5) . ? C1 B6 1.71(6) . ? C1 H1 1.1200 . ? B2 B3 1.69(7) . ? B2 B6 1.77(7) . ? B2 B7 1.86(8) . ? B2 B11 1.89(8) . ? B2 H2A 1.1200 . ? B3 B7 1.73(8) . ? B3 B4 1.77(7) . ? B3 B8 1.79(7) . ? B3 H3A 1.1200 . ? B4 B8 1.69(8) . ? B4 B5 1.81(6) . ? B4 B9 1.83(7) . ? B4 H4A 1.1200 . ? B5 B10 1.78(8) . ? B5 B6 1.85(7) . ? B5 B9 1.90(7) . ? B5 H5A 1.1200 . ? B6 B10 1.73(8) . ? B6 B11 1.96(8) . ? B6 H6A 1.1200 . ? B7 B8 1.70(8) . ? B7 B12 1.73(8) . ? B7 B11 1.80(7) . ? B8 B9 1.78(6) . ? B8 B12 1.79(6) . ? B9 B12 1.79(8) . ? B9 B10 1.88(7) . ? B10 B12 1.98(9) . ? B10 B11 2.09(7) . ? B11 B12 1.80(6) . ? C40 C41 1.3900 . ? C40 C45 1.3900 . ? C40 F 1.40(8) . ? C41 C42 1.3900 . ? C41 H41 0.9500 . ? C42 C43 1.3900 . ? C42 H42 0.9500 . ? C43 C44 1.3900 . ? C43 H43 0.9500 . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? 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 P2 Ir P1 157.1(4) . . ? P2 Ir Cl2 93.9(4) . . ? P1 Ir Cl2 97.2(4) . . ? P2 Ir Cl1 104.7(3) . . ? P1 Ir Cl1 96.0(3) . . ? Cl2 Ir Cl1 85.8(3) . . ? C14 P1 C2 104.0(15) . . ? C14 P1 C8 106.0(13) . . ? C2 P1 C8 101.4(15) . . ? C14 P1 Ir 114.0(10) . . ? C2 P1 Ir 119.8(12) . . ? C8 P1 Ir 110.2(11) . . ? C32 P2 C26 103.4(13) . . ? C32 P2 C20 100.6(13) . . ? C26 P2 C20 103.7(15) . . ? C32 P2 Ir 124.1(9) . . ? C26 P2 Ir 113.1(10) . . ? C20 P2 Ir 109.6(12) . . ? B8 Cl2 Ir 106.3(15) . . ? B7 Cl1 Ir 104(2) . . ? C3 C2 C7 120.0 . . ? C3 C2 P1 119.4(16) . . ? C7 C2 P1 120.6(16) . . ? C4 C3 C2 120.0 . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 120.0 . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C6 C5 C4 120.0 . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C7 C6 C5 120.0 . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C6 C7 C2 120.0 . . ? C6 C7 H7 120.0 . . ? C2 C7 H7 120.0 . . ? C9 C8 C13 120.0 . . ? C9 C8 P1 116.9(15) . . ? C13 C8 P1 123.0(15) . . ? C8 C9 C10 120.0 . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? C11 C10 C9 120.0 . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C12 120.0 . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C11 C12 C13 120.0 . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 C8 120.0 . . ? C12 C13 H13 120.0 . . ? C8 C13 H13 120.0 . . ? C15 C14 C19 120.0 . . ? C15 C14 P1 122.3(14) . . ? C19 C14 P1 117.5(14) . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 120.0 . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 120.0 . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C19 120.0 . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C18 C19 C14 120.0 . . ? C18 C19 H19 120.0 . . ? C14 C19 H19 120.0 . . ? C21 C20 C25 120.0 . . ? C21 C20 P2 119(2) . . ? C25 C20 P2 120(2) . . ? C22 C21 C20 120.0 . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 120.0 . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C20 120.0 . . ? C24 C25 H25 120.0 . . ? C20 C25 H25 120.0 . . ? C27 C26 C31 120.0 . . ? C27 C26 P2 117.0(15) . . ? C31 C26 P2 122.9(15) . . ? C28 C27 C26 120.0 . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C30 C29 C28 120.0 . . ? C30 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C26 120.0 . . ? C30 C31 H31 120.0 . . ? C26 C31 H31 120.0 . . ? C33 C32 C37 120.0 . . ? C33 C32 P2 121.6(13) . . ? C37 C32 P2 118.1(13) . . ? C32 C33 C34 120.0 . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C35 C34 C33 120.0 . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C36 C35 C34 120.0 . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C35 C36 C37 120.0 . . ? C35 C36 H36 120.0 . . ? C37 C36 H36 120.0 . . ? C36 C37 C32 120.0 . . ? C36 C37 H37 120.0 . . ? C32 C37 H37 120.0 . . ? B3 C1 B2 61(4) . . ? B3 C1 B5 120(4) . . ? B2 C1 B5 120(4) . . ? B3 C1 B4 64(3) . . ? B2 C1 B4 115(5) . . ? B5 C1 B4 65(3) . . ? B3 C1 B6 114(4) . . ? B2 C1 B6 63(3) . . ? B5 C1 B6 66(3) . . ? B4 C1 B6 117(4) . . ? B3 C1 H1 117.9 . . ? B2 C1 H1 117.2 . . ? B5 C1 H1 112.0 . . ? B4 C1 H1 116.7 . . ? B6 C1 H1 116.9 . . ? C1 B2 B3 59(3) . . ? C1 B2 B6 60(3) . . ? B3 B2 B6 110(4) . . ? C1 B2 B7 102(4) . . ? B3 B2 B7 58(3) . . ? B6 B2 B7 106(4) . . ? C1 B2 B11 109(4) . . ? B3 B2 B11 109(4) . . ? B6 B2 B11 65(3) . . ? B7 B2 B11 57(3) . . ? C1 B2 H2A 123.9 . . ? B3 B2 H2A 121.3 . . ? B6 B2 H2A 119.5 . . ? B7 B2 H2A 126.6 . . ? B11 B2 H2A 119.6 . . ? C1 B3 B2 60(3) . . ? C1 B3 B7 108(4) . . ? B2 B3 B7 66(3) . . ? C1 B3 B4 59(3) . . ? B2 B3 B4 111(4) . . ? B7 B3 B4 106(4) . . ? C1 B3 B8 103(4) . . ? B2 B3 B8 111(4) . . ? B7 B3 B8 58(3) . . ? B4 B3 B8 57(3) . . ? C1 B3 H3A 124.2 . . ? B2 B3 H3A 117.1 . . ? B7 B3 H3A 121.1 . . ? B4 B3 H3A 122.9 . . ? B8 B3 H3A 124.6 . . ? B8 B4 C1 106(4) . . ? B8 B4 B3 62(3) . . ? C1 B4 B3 57(3) . . ? B8 B4 B5 112(4) . . ? C1 B4 B5 57(3) . . ? B3 B4 B5 107(3) . . ? B8 B4 B9 61(3) . . ? C1 B4 B9 105(3) . . ? B3 B4 B9 110(4) . . ? B5 B4 B9 63(3) . . ? B8 B4 H4A 120.0 . . ? C1 B4 H4A 126.4 . . ? B3 B4 H4A 121.3 . . ? B5 B4 H4A 120.4 . . ? B9 B4 H4A 121.0 . . ? C1 B5 B10 103(4) . . ? C1 B5 B4 58(3) . . ? B10 B5 B4 108(4) . . ? C1 B5 B6 58(3) . . ? B10 B5 B6 57(3) . . ? B4 B5 B6 105(3) . . ? C1 B5 B9 102(3) . . ? B10 B5 B9 61(3) . . ? B4 B5 B9 59(3) . . ? B6 B5 B9 104(3) . . ? C1 B5 H5A 125.7 . . ? B10 B5 H5A 122.3 . . ? B4 B5 H5A 122.1 . . ? B6 B5 H5A 124.9 . . ? B9 B5 H5A 123.9 . . ? C1 B6 B10 104(3) . . ? C1 B6 B2 57(3) . . ? B10 B6 B2 115(3) . . ? C1 B6 B5 56(3) . . ? B10 B6 B5 59(3) . . ? B2 B6 B5 107(3) . . ? C1 B6 B11 104(3) . . ? B10 B6 B11 69(3) . . ? B2 B6 B11 61(2) . . ? B5 B6 B11 113(3) . . ? C1 B6 H6A 128.2 . . ? B10 B6 H6A 117.7 . . ? B2 B6 H6A 120.5 . . ? B5 B6 H6A 122.4 . . ? B11 B6 H6A 118.0 . . ? B8 B7 B12 63(3) . . ? B8 B7 B3 63(3) . . ? B12 B7 B3 111(5) . . ? B8 B7 B11 115(4) . . ? B12 B7 B11 62(3) . . ? B3 B7 B11 111(4) . . ? B8 B7 Cl1 123(4) . . ? B12 B7 Cl1 120(4) . . ? B3 B7 Cl1 123(4) . . ? B11 B7 Cl1 114(4) . . ? B8 B7 B2 107(4) . . ? B12 B7 B2 107(4) . . ? B3 B7 B2 56(3) . . ? B11 B7 B2 62(3) . . ? Cl1 B7 B2 122(4) . . ? B4 B8 B7 110(3) . . ? B4 B8 B9 63(3) . . ? B7 B8 B9 110(4) . . ? B4 B8 B12 110(3) . . ? B7 B8 B12 59(3) . . ? B9 B8 B12 60(3) . . ? B4 B8 B3 61(3) . . ? B7 B8 B3 59(3) . . ? B9 B8 B3 111(3) . . ? B12 B8 B3 106(3) . . ? B4 B8 Cl2 126(3) . . ? B7 B8 Cl2 117(3) . . ? B9 B8 Cl2 119(3) . . ? B12 B8 Cl2 117(3) . . ? B3 B8 Cl2 125(3) . . ? B8 B9 Cl3 125(3) . . ? B8 B9 B12 60(2) . . ? Cl3 B9 B12 128(3) . . ? B8 B9 B4 56(3) . . ? Cl3 B9 B4 121(3) . . ? B12 B9 B4 104(3) . . ? B8 B9 B10 110(3) . . ? Cl3 B9 B10 122(3) . . ? B12 B9 B10 65(3) . . ? B4 B9 B10 104(3) . . ? B8 B9 B5 104(3) . . ? Cl3 B9 B5 118(3) . . ? B12 B9 B5 107(3) . . ? B4 B9 B5 58(3) . . ? B10 B9 B5 56(3) . . ? B6 B10 Cl4 129(4) . . ? B6 B10 B5 64(3) . . ? Cl4 B10 B5 129(4) . . ? B6 B10 B9 110(4) . . ? Cl4 B10 B9 120(4) . . ? B5 B10 B9 62(3) . . ? B6 B10 B12 101(3) . . ? Cl4 B10 B12 117(4) . . ? B5 B10 B12 105(3) . . ? B9 B10 B12 55(3) . . ? B6 B10 B11 61(3) . . ? Cl4 B10 B11 118(3) . . ? B5 B10 B11 110(4) . . ? B9 B10 B11 101(3) . . ? B12 B10 B11 53(3) . . ? Cl5 B11 B7 136(4) . . ? Cl5 B11 B12 127(4) . . ? B7 B11 B12 57(3) . . ? Cl5 B11 B2 129(3) . . ? B7 B11 B2 61(3) . . ? B12 B11 B2 103(3) . . ? Cl5 B11 B6 118(3) . . ? B7 B11 B6 101(4) . . ? B12 B11 B6 99(3) . . ? B2 B11 B6 55(3) . . ? Cl5 B11 B10 117(3) . . ? B7 B11 B10 102(3) . . ? B12 B11 B10 60(3) . . ? B2 B11 B10 96(4) . . ? B6 B11 B10 50(3) . . ? B7 B12 B8 58(3) . . ? B7 B12 B9 108(4) . . ? B8 B12 B9 60(3) . . ? B7 B12 B11 61(3) . . ? B8 B12 B11 110(3) . . ? B9 B12 B11 117(4) . . ? B7 B12 Cl6 127(5) . . ? B8 B12 Cl6 124(3) . . ? B9 B12 Cl6 114(3) . . ? B11 B12 Cl6 119(4) . . ? B7 B12 B10 110(4) . . ? B8 B12 B10 105(4) . . ? B9 B12 B10 59(3) . . ? B11 B12 B10 67(3) . . ? Cl6 B12 B10 118(3) . . ? C41 C40 C45 120.0 . . ? C41 C40 F 105(6) . . ? C45 C40 F 135(6) . . ? C40 C41 C42 120.0 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C43 C42 C41 120.0 . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C44 C43 C42 120.0 . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? C43 C44 C45 120.0 . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C44 C45 C40 120.0 . . ? C44 C45 H45 120.0 . . ? C40 C45 H45 120.0 . . ? _diffrn_measured_fraction_theta_max 0.886 _diffrn_reflns_theta_full 23.21 _diffrn_measured_fraction_theta_full 0.886 _refine_diff_density_max 2.754 _refine_diff_density_min -1.144 _refine_diff_density_rms 0.260 #===END data_h05asw4 _database_code_depnum_ccdc_archive 'CCDC 618590' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 3b _chemical_melting_point ? _chemical_formula_moiety 'C37 H38 B11 I6 P2 Ir, 0.75(C H2 Cl2)' _chemical_formula_sum 'C37.75 H39.50 B11 Cl1.50 I6 Ir P2' _chemical_formula_weight 1680.82 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.7320(1) _cell_length_b 16.9620(2) _cell_length_c 20.4250(2) _cell_angle_alpha 71.1460(5) _cell_angle_beta 79.1740(4) _cell_angle_gamma 88.9060(4) _cell_volume 5061.02(8) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 68436 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 28.700 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.206 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3086 _exptl_absorpt_coefficient_mu 6.469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2739 _exptl_absorpt_correction_T_max 0.5245 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Nonius Kappa CCD' _diffrn_measurement_method '238 1.8 degree images with \w scans' _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 95782 _diffrn_reflns_av_R_equivalents 0.0782 _diffrn_reflns_av_sigmaI/netI 0.0593 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 5.26 _diffrn_reflns_theta_max 28.72 _reflns_number_total 25937 _reflns_number_gt 20831 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius program suite version 1.9 (1997)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119. ; _computing_structure_refinement ; SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick, Institut f. Anorg. Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998. ; _computing_molecular_graphics 'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material 'SHELX97-2, G. M. Sheldrick' _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^)+(0.0453P)^2^+2.4175P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 25937 _refine_ls_number_parameters 1131 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0527 _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.0949 _refine_ls_wR_factor_gt 0.0869 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.900958(11) 0.253913(11) 0.797346(9) 0.02003(4) Uani 1 1 d D . . H100 H 0.848(4) 0.175(4) 0.833(3) 0.030(15) Uiso 1 1 d . . . H200 H 0.827(3) 0.313(3) 0.762(3) 0.020(13) Uiso 1 1 d D . . P1 P 0.88745(8) 0.21108(8) 0.70254(6) 0.0223(2) Uani 1 1 d . . . P2 P 0.84302(8) 0.27721(8) 0.90259(6) 0.0224(2) Uani 1 1 d . . . I7 I 1.042285(19) 0.171783(19) 0.850510(16) 0.02505(7) Uani 1 1 d . . . I8 I 1.009201(19) 0.394698(19) 0.724384(17) 0.02437(7) Uani 1 1 d . . . I9 I 1.23476(2) 0.53348(2) 0.672753(19) 0.03165(8) Uani 1 1 d . . . I10 I 1.42305(2) 0.38468(3) 0.75805(2) 0.03589(8) Uani 1 1 d . . . I11 I 1.30190(2) 0.15549(2) 0.877601(18) 0.03354(8) Uani 1 1 d . . . I12 I 1.17842(2) 0.37045(2) 0.868846(18) 0.03208(8) Uani 1 1 d . . . C2 C 0.9585(3) 0.1325(3) 0.6801(3) 0.0258(10) Uani 1 1 d . . . C3 C 0.9731(4) 0.0634(3) 0.7360(3) 0.0334(11) Uani 1 1 d . . . H3 H 0.9474 0.0586 0.7831 0.040 Uiso 1 1 calc R . . C4 C 1.0259(4) 0.0014(4) 0.7219(3) 0.0440(15) Uani 1 1 d . . . H4 H 1.0352 -0.0458 0.7600 0.053 Uiso 1 1 calc R . . C5 C 1.0643(4) 0.0069(4) 0.6550(3) 0.0420(14) Uani 1 1 d . . . H5 H 1.1014 -0.0351 0.6467 0.050 Uiso 1 1 calc R . . C6 C 1.0489(4) 0.0748(4) 0.5986(3) 0.0371(12) Uani 1 1 d . . . H6 H 1.0744 0.0786 0.5517 0.045 Uiso 1 1 calc R . . C7 C 0.9957(3) 0.1373(3) 0.6115(3) 0.0307(11) Uani 1 1 d . . . H7 H 0.9848 0.1833 0.5731 0.037 Uiso 1 1 calc R . . C8 C 0.8911(3) 0.2935(3) 0.6184(2) 0.0225(9) Uani 1 1 d . . . C9 C 0.9700(3) 0.3334(3) 0.5794(3) 0.0279(10) Uani 1 1 d . . . H9 H 1.0218 0.3169 0.5968 0.034 Uiso 1 1 calc R . . C10 C 0.9740(3) 0.3969(3) 0.5159(3) 0.0297(11) Uani 1 1 d . . . H10 H 1.0283 0.4230 0.4897 0.036 Uiso 1 1 calc R . . C11 C 0.8987(3) 0.4223(3) 0.4905(3) 0.0292(10) Uani 1 1 d . . . H11 H 0.9014 0.4661 0.4470 0.035 Uiso 1 1 calc R . . C12 C 0.8207(3) 0.3841(3) 0.5280(3) 0.0294(11) Uani 1 1 d . . . H12 H 0.7694 0.4015 0.5103 0.035 Uiso 1 1 calc R . . C13 C 0.8157(3) 0.3198(3) 0.5919(3) 0.0265(10) Uani 1 1 d . . . H13 H 0.7611 0.2938 0.6175 0.032 Uiso 1 1 calc R . . C14 C 0.7791(3) 0.1611(3) 0.7169(3) 0.0269(10) Uani 1 1 d . . . C15 C 0.7673(4) 0.1012(4) 0.6855(3) 0.0391(13) Uani 1 1 d . . . H15 H 0.8158 0.0830 0.6595 0.047 Uiso 1 1 calc R . . C16 C 0.6843(4) 0.0680(4) 0.6923(4) 0.0449(15) Uani 1 1 d . . . H16 H 0.6766 0.0266 0.6716 0.054 Uiso 1 1 calc R . . C17 C 0.6145(4) 0.0946(4) 0.7285(3) 0.0447(15) Uani 1 1 d . . . H17 H 0.5582 0.0726 0.7317 0.054 Uiso 1 1 calc R . . C18 C 0.6243(4) 0.1528(5) 0.7605(3) 0.0460(15) Uani 1 1 d . . . H18 H 0.5751 0.1704 0.7861 0.055 Uiso 1 1 calc R . . C19 C 0.7069(4) 0.1861(4) 0.7551(3) 0.0381(13) Uani 1 1 d . . . H19 H 0.7139 0.2260 0.7776 0.046 Uiso 1 1 calc R . . C20 C 0.7245(3) 0.2735(3) 0.9130(3) 0.0243(9) Uani 1 1 d . . . C21 C 0.6889(3) 0.3349(4) 0.8631(3) 0.0315(11) Uani 1 1 d . . . H21 H 0.7253 0.3772 0.8270 0.038 Uiso 1 1 calc R . . C22 C 0.5995(4) 0.3340(4) 0.8666(3) 0.0412(14) Uani 1 1 d . . . H22 H 0.5748 0.3761 0.8331 0.049 Uiso 1 1 calc R . . C23 C 0.5475(4) 0.2724(5) 0.9181(4) 0.0521(17) Uani 1 1 d . . . H23 H 0.4868 0.2715 0.9197 0.062 Uiso 1 1 calc R . . C24 C 0.5819(4) 0.2119(5) 0.9676(4) 0.0551(18) Uani 1 1 d . . . H24 H 0.5450 0.1690 1.0027 0.066 Uiso 1 1 calc R . . C25 C 0.6708(4) 0.2131(4) 0.9667(3) 0.0383(13) Uani 1 1 d . . . H25 H 0.6943 0.1729 1.0024 0.046 Uiso 1 1 calc R . . C26 C 0.8625(3) 0.3726(3) 0.9215(3) 0.0252(10) Uani 1 1 d . . . C27 C 0.7995(4) 0.4085(4) 0.9582(3) 0.0322(11) Uani 1 1 d . . . H27 H 0.7420 0.3847 0.9726 0.039 Uiso 1 1 calc R . . C28 C 0.8186(4) 0.4787(4) 0.9742(3) 0.0359(12) Uani 1 1 d . . . H28 H 0.7745 0.5019 1.0001 0.043 Uiso 1 1 calc R . . C29 C 0.9012(4) 0.5153(4) 0.9530(3) 0.0387(13) Uani 1 1 d . . . H29 H 0.9142 0.5642 0.9629 0.046 Uiso 1 1 calc R . . C30 C 0.9651(4) 0.4785(4) 0.9165(4) 0.0445(15) Uani 1 1 d . . . H30 H 1.0224 0.5024 0.9021 0.053 Uiso 1 1 calc R . . C31 C 0.9469(3) 0.4085(4) 0.9012(3) 0.0360(12) Uani 1 1 d . . . H31 H 0.9915 0.3842 0.8767 0.043 Uiso 1 1 calc R . . C32 C 0.8644(3) 0.1951(3) 0.9810(3) 0.0288(10) Uani 1 1 d . . . C33 C 0.8601(3) 0.1123(3) 0.9840(3) 0.0322(11) Uani 1 1 d . . . H33 H 0.8453 0.0990 0.9457 0.039 Uiso 1 1 calc R . . C34 C 0.8772(4) 0.0482(4) 1.0425(3) 0.0422(14) Uani 1 1 d . . . H34 H 0.8749 -0.0080 1.0433 0.051 Uiso 1 1 calc R . . C35 C 0.8971(7) 0.0659(5) 1.0987(4) 0.070(3) Uani 1 1 d . . . H35 H 0.9099 0.0224 1.1380 0.084 Uiso 1 1 calc R . . C36 C 0.8985(7) 0.1480(5) 1.0978(4) 0.079(3) Uani 1 1 d . . . H36 H 0.9100 0.1607 1.1374 0.095 Uiso 1 1 calc R . . C37 C 0.8830(6) 0.2125(4) 1.0380(4) 0.059(2) Uani 1 1 d . . . H37 H 0.8853 0.2687 1.0371 0.071 Uiso 1 1 calc R . . C1 C 1.2569(3) 0.2653(3) 0.6427(3) 0.0255(10) Uani 1 1 d . . . H1 H 1.2745 0.2435 0.5958 0.031 Uiso 1 1 calc R . . B2 B 1.2287(3) 0.1898(4) 0.7234(3) 0.0241(10) Uani 1 1 d . . . H2 H 1.2264 0.1209 0.7333 0.029 Uiso 1 1 calc R . . B3 B 1.1514(4) 0.2558(4) 0.6816(3) 0.0264(11) Uani 1 1 d . . . H3A H 1.0984 0.2294 0.6640 0.032 Uiso 1 1 calc R . . B4 B 1.2029(3) 0.3552(4) 0.6312(3) 0.0262(11) Uani 1 1 d . . . H4A H 1.1838 0.3943 0.5809 0.031 Uiso 1 1 calc R . . B5 B 1.3127(3) 0.3504(4) 0.6416(3) 0.0262(11) Uani 1 1 d . . . H5A H 1.3658 0.3862 0.5978 0.031 Uiso 1 1 calc R . . B6 B 1.3288(4) 0.2495(4) 0.6986(3) 0.0252(11) Uani 1 1 d . . . H6A H 1.3924 0.2194 0.6923 0.030 Uiso 1 1 calc R . . B7 B 1.1525(3) 0.2401(4) 0.7718(3) 0.0240(11) Uani 1 1 d . . . B8 B 1.1368(3) 0.3402(3) 0.7156(3) 0.0239(11) Uani 1 1 d . . . B9 B 1.2358(4) 0.4006(3) 0.6905(3) 0.0252(11) Uani 1 1 d . . . B10 B 1.3146(3) 0.3340(4) 0.7318(3) 0.0262(11) Uani 1 1 d . . . B11 B 1.2624(3) 0.2349(4) 0.7829(3) 0.0244(11) Uani 1 1 d . . . B12 B 1.2062(3) 0.3292(3) 0.7780(3) 0.0225(10) Uani 1 1 d . . . Ir2 Ir 0.544350(11) 0.242899(11) 0.350152(9) 0.01951(4) Uani 1 1 d . . . H300 H 0.621(4) 0.296(4) 0.343(3) 0.029(14) Uiso 1 1 d . . . H400 H 0.592(4) 0.155(4) 0.358(3) 0.044(18) Uiso 1 1 d . . . P3 P 0.61184(8) 0.26335(8) 0.23398(6) 0.0220(2) Uani 1 1 d . . . P4 P 0.55467(7) 0.20576(7) 0.46803(6) 0.0198(2) Uani 1 1 d . . . I107 I 0.440576(19) 0.380330(19) 0.343303(17) 0.02482(7) Uani 1 1 d . . . I108 I 0.393423(19) 0.150589(19) 0.359681(16) 0.02288(6) Uani 1 1 d . . . I109 I 0.12878(2) 0.11449(2) 0.36396(2) 0.03965(9) Uani 1 1 d . . . I110 I 0.01785(2) 0.34105(2) 0.35115(2) 0.03504(8) Uani 1 1 d . . . I111 I 0.21337(2) 0.50706(2) 0.340975(18) 0.03092(8) Uani 1 1 d . . . I112 I 0.20334(2) 0.26614(2) 0.466955(16) 0.02944(7) Uani 1 1 d . . . C101 C 0.2713(3) 0.3512(3) 0.1832(3) 0.0287(11) Uani 1 1 d . . . H101 H 0.2833 0.3697 0.1243 0.034 Uiso 1 1 calc R . . B102 B 0.3106(4) 0.4179(4) 0.2185(3) 0.0279(11) Uani 1 1 d . . . H102 H 0.3479 0.4782 0.1876 0.034 Uiso 1 1 calc R . . B103 B 0.3561(4) 0.3208(4) 0.2236(3) 0.0250(11) Uani 1 1 d . . . H103 H 0.4239 0.3176 0.1957 0.030 Uiso 1 1 calc R . . B104 B 0.2746(4) 0.2472(4) 0.2298(3) 0.0274(11) Uani 1 1 d . . . H104 H 0.2884 0.1959 0.2063 0.033 Uiso 1 1 calc R . . B105 B 0.1760(4) 0.2997(4) 0.2280(3) 0.0296(12) Uani 1 1 d . . . H105 H 0.1245 0.2826 0.2032 0.036 Uiso 1 1 calc R . . B106 B 0.1973(4) 0.4055(4) 0.2211(3) 0.0282(12) Uani 1 1 d . . . H106 H 0.1599 0.4577 0.1919 0.034 Uiso 1 1 calc R . . B107 B 0.3334(3) 0.3519(3) 0.2997(3) 0.0240(11) Uani 1 1 d . . . B108 B 0.3114(3) 0.2470(3) 0.3066(3) 0.0231(10) Uani 1 1 d . . . B109 B 0.1981(4) 0.2327(4) 0.3097(3) 0.0279(12) Uani 1 1 d . . . B110 B 0.1510(4) 0.3326(4) 0.3044(3) 0.0275(11) Uani 1 1 d . . . B111 B 0.2347(4) 0.4050(4) 0.2990(3) 0.0257(11) Uani 1 1 d . . . B112 B 0.2352(3) 0.2981(3) 0.3540(3) 0.0230(10) Uani 1 1 d . . . C38 C 0.7303(3) 0.2731(3) 0.2260(3) 0.0268(10) Uani 1 1 d . . . C39 C 0.7706(3) 0.2296(4) 0.2821(3) 0.0322(11) Uani 1 1 d . . . H39 H 0.7368 0.1953 0.3253 0.039 Uiso 1 1 calc R . . C40 C 0.8602(3) 0.2368(4) 0.2743(3) 0.0409(14) Uani 1 1 d . . . H40 H 0.8877 0.2076 0.3123 0.049 Uiso 1 1 calc R . . C41 C 0.9097(4) 0.2869(5) 0.2109(3) 0.0450(15) Uani 1 1 d . . . H41 H 0.9709 0.2914 0.2055 0.054 Uiso 1 1 calc R . . C42 C 0.8706(4) 0.3291(4) 0.1567(3) 0.0376(13) Uani 1 1 d . . . H42 H 0.9046 0.3639 0.1138 0.045 Uiso 1 1 calc R . . C43 C 0.7810(3) 0.3221(4) 0.1632(3) 0.0328(11) Uani 1 1 d . . . H43 H 0.7546 0.3510 0.1245 0.039 Uiso 1 1 calc R . . C44 C 0.5996(3) 0.1762(3) 0.2014(2) 0.0270(10) Uani 1 1 d . . . C45 C 0.6689(4) 0.1285(3) 0.1867(3) 0.0308(11) Uani 1 1 d . . . H45 H 0.7246 0.1407 0.1935 0.037 Uiso 1 1 calc R . . C46 C 0.6569(4) 0.0626(4) 0.1618(3) 0.0404(13) Uani 1 1 d . . . H46 H 0.7045 0.0303 0.1517 0.048 Uiso 1 1 calc R . . C47 C 0.5757(4) 0.0441(4) 0.1516(3) 0.0408(13) Uani 1 1 d . . . H47 H 0.5676 -0.0010 0.1351 0.049 Uiso 1 1 calc R . . C48 C 0.5067(4) 0.0918(4) 0.1656(3) 0.0382(13) Uani 1 1 d . . . H48 H 0.4513 0.0799 0.1580 0.046 Uiso 1 1 calc R . . C49 C 0.5181(3) 0.1577(3) 0.1909(3) 0.0278(10) Uani 1 1 d . . . H49 H 0.4703 0.1898 0.2009 0.033 Uiso 1 1 calc R . . C50 C 0.5954(3) 0.3530(3) 0.1598(2) 0.0250(10) Uani 1 1 d . . . C51 C 0.5862(3) 0.3466(3) 0.0946(3) 0.0292(10) Uani 1 1 d . . . H51 H 0.5831 0.2931 0.0893 0.035 Uiso 1 1 calc R . . C52 C 0.5818(4) 0.4177(4) 0.0379(3) 0.0342(12) Uani 1 1 d . . . H52 H 0.5753 0.4127 -0.0060 0.041 Uiso 1 1 calc R . . C53 C 0.5867(4) 0.4950(4) 0.0449(3) 0.0356(12) Uani 1 1 d . . . H53 H 0.5833 0.5433 0.0059 0.043 Uiso 1 1 calc R . . C54 C 0.5965(4) 0.5034(4) 0.1081(3) 0.0390(13) Uani 1 1 d . . . H54 H 0.6005 0.5574 0.1122 0.047 Uiso 1 1 calc R . . C55 C 0.6004(3) 0.4324(4) 0.1664(3) 0.0313(11) Uani 1 1 d . . . H55 H 0.6064 0.4381 0.2101 0.038 Uiso 1 1 calc R . . C56 C 0.4776(3) 0.1297(3) 0.5362(2) 0.0206(9) Uani 1 1 d . . . C57 C 0.3899(3) 0.1446(3) 0.5370(2) 0.0225(9) Uani 1 1 d . . . H57 H 0.3736 0.1904 0.5011 0.027 Uiso 1 1 calc R . . C58 C 0.3259(3) 0.0940(3) 0.5892(3) 0.0282(10) Uani 1 1 d . . . H58 H 0.2665 0.1040 0.5879 0.034 Uiso 1 1 calc R . . C59 C 0.3491(3) 0.0286(3) 0.6431(3) 0.0281(10) Uani 1 1 d . . . H59 H 0.3057 -0.0058 0.6795 0.034 Uiso 1 1 calc R . . C60 C 0.4362(3) 0.0136(3) 0.6436(3) 0.0263(10) Uani 1 1 d . . . H60 H 0.4521 -0.0311 0.6806 0.032 Uiso 1 1 calc R . . C61 C 0.5002(3) 0.0633(3) 0.5906(2) 0.0243(9) Uani 1 1 d . . . H61 H 0.5595 0.0521 0.5913 0.029 Uiso 1 1 calc R . . C62 C 0.5581(3) 0.2876(3) 0.5077(3) 0.0227(9) Uani 1 1 d . . . C63 C 0.5724(3) 0.3703(3) 0.4670(3) 0.0271(10) Uani 1 1 d . . . H63 H 0.5754 0.3862 0.4176 0.033 Uiso 1 1 calc R . . C64 C 0.5827(3) 0.4311(3) 0.4983(3) 0.0324(11) Uani 1 1 d . . . H64 H 0.5922 0.4880 0.4698 0.039 Uiso 1 1 calc R . . C65 C 0.5790(3) 0.4093(4) 0.5694(3) 0.0354(12) Uani 1 1 d . . . H65 H 0.5855 0.4507 0.5904 0.042 Uiso 1 1 calc R . . C66 C 0.5659(3) 0.3261(4) 0.6104(3) 0.0343(12) Uani 1 1 d . . . H66 H 0.5647 0.3104 0.6597 0.041 Uiso 1 1 calc R . . C67 C 0.5545(3) 0.2656(3) 0.5804(3) 0.0296(10) Uani 1 1 d . . . H67 H 0.5443 0.2089 0.6092 0.036 Uiso 1 1 calc R . . C68 C 0.6608(3) 0.1614(3) 0.4768(2) 0.0215(9) Uani 1 1 d . . . C69 C 0.7291(3) 0.2098(3) 0.4807(3) 0.0287(10) Uani 1 1 d . . . H69 H 0.7196 0.2651 0.4814 0.034 Uiso 1 1 calc R . . C70 C 0.8113(3) 0.1777(4) 0.4837(3) 0.0341(12) Uani 1 1 d . . . H70 H 0.8577 0.2115 0.4855 0.041 Uiso 1 1 calc R . . C71 C 0.8253(3) 0.0973(4) 0.4839(3) 0.0340(12) Uani 1 1 d . . . H71 H 0.8811 0.0755 0.4862 0.041 Uiso 1 1 calc R . . C72 C 0.7582(4) 0.0485(4) 0.4808(3) 0.0359(12) Uani 1 1 d . . . H72 H 0.7677 -0.0075 0.4824 0.043 Uiso 1 1 calc R . . C73 C 0.6765(3) 0.0804(3) 0.4755(3) 0.0266(10) Uani 1 1 d . . . H73 H 0.6315 0.0471 0.4709 0.032 Uiso 1 1 calc R . . C80 C 0.2979(11) 0.2662(13) 0.0151(9) 0.073(5) Uani 0.50 1 d P . . H80A H 0.2949 0.2104 0.0098 0.087 Uiso 0.50 1 calc PR . . H80B H 0.3094 0.3075 -0.0330 0.087 Uiso 0.50 1 calc PR . . Cl1 Cl 0.3831(3) 0.2703(3) 0.05204(19) 0.0646(10) Uani 0.50 1 d P . . Cl2 Cl 0.1976(3) 0.2836(4) 0.0569(2) 0.0763(13) Uani 0.50 1 d P . . C90 C 0.109(2) 0.1735(9) 0.0307(9) 0.106(8) Uani 0.50 1 d PD . . H90A H 0.1631 0.1897 -0.0052 0.128 Uiso 0.50 1 calc PR B . H90B H 0.0595 0.1846 0.0059 0.128 Uiso 0.50 1 calc PR . . Cl3 Cl 0.1081(7) 0.0656(4) 0.0791(4) 0.147(4) Uani 0.50 1 d PD A . Cl4 Cl 0.1023(5) 0.2321(6) 0.0866(5) 0.143(3) Uani 0.50 1 d PD . . C100 C 0.2839(12) 0.016(2) 0.1153(12) 0.068(8) Uiso 0.25 1 d PD A 1 H10A H 0.2760 -0.0430 0.1458 0.081 Uiso 0.25 1 calc PR A 1 H10B H 0.2997 0.0486 0.1441 0.081 Uiso 0.25 1 calc PR A 1 Cl5 Cl 0.3697(6) 0.0237(6) 0.0485(5) 0.069(2) Uiso 0.25 1 d PD A 1 Cl6 Cl 0.1893(7) 0.0473(6) 0.0946(4) 0.083(3) Uani 0.25 1 d PD A 1 C110 C 0.3257(10) 0.0222(9) 0.0741(9) 0.018(3) Uiso 0.25 1 d PD B 2 H11A H 0.3150 -0.0177 0.1227 0.021 Uiso 0.25 1 calc PR B 2 H11B H 0.2801 0.0127 0.0497 0.021 Uiso 0.25 1 calc PR B 2 Cl7 Cl 0.3265(8) 0.1312(9) 0.0752(7) 0.116(5) Uani 0.25 1 d PD B 2 Cl8 Cl 0.4236(7) 0.0107(7) 0.0306(5) 0.081(3) Uiso 0.25 1 d PD B 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 Ir1 0.02046(8) 0.02061(9) 0.01917(9) -0.00581(7) -0.00530(6) 0.00082(6) P1 0.0244(6) 0.0221(6) 0.0210(6) -0.0066(5) -0.0065(4) -0.0002(5) P2 0.0235(6) 0.0240(6) 0.0202(6) -0.0068(5) -0.0060(4) 0.0033(5) I7 0.02299(14) 0.02242(15) 0.02573(15) -0.00239(12) -0.00488(11) 0.00260(11) I8 0.02113(14) 0.01996(15) 0.03005(16) -0.00467(12) -0.00646(11) 0.00243(11) I9 0.03175(16) 0.02283(16) 0.03764(18) -0.00807(14) -0.00307(14) -0.00010(13) I10 0.02465(16) 0.0451(2) 0.0479(2) -0.02710(17) -0.00949(14) 0.00056(14) I11 0.03900(18) 0.03297(19) 0.02963(17) -0.00814(14) -0.01373(14) 0.01311(14) I12 0.03195(17) 0.0383(2) 0.03041(17) -0.01758(15) -0.00601(13) 0.00825(14) C2 0.029(2) 0.025(2) 0.026(2) -0.0095(19) -0.0090(19) 0.0019(19) C3 0.044(3) 0.029(3) 0.031(3) -0.012(2) -0.013(2) 0.005(2) C4 0.065(4) 0.032(3) 0.044(3) -0.016(3) -0.028(3) 0.016(3) C5 0.045(3) 0.039(3) 0.053(4) -0.027(3) -0.016(3) 0.011(3) C6 0.043(3) 0.034(3) 0.036(3) -0.018(2) -0.001(2) -0.001(2) C7 0.032(3) 0.027(3) 0.032(3) -0.010(2) -0.005(2) 0.001(2) C8 0.029(2) 0.020(2) 0.020(2) -0.0073(18) -0.0068(18) 0.0010(18) C9 0.027(2) 0.029(3) 0.030(3) -0.010(2) -0.0079(19) 0.001(2) C10 0.033(3) 0.029(3) 0.024(2) -0.006(2) -0.001(2) -0.001(2) C11 0.039(3) 0.023(3) 0.024(2) -0.0035(19) -0.011(2) 0.004(2) C12 0.032(3) 0.029(3) 0.030(3) -0.010(2) -0.011(2) 0.008(2) C13 0.024(2) 0.031(3) 0.027(2) -0.012(2) -0.0070(19) 0.0029(19) C14 0.031(2) 0.024(2) 0.024(2) -0.0030(19) -0.0088(19) -0.0053(19) C15 0.038(3) 0.034(3) 0.052(4) -0.016(3) -0.021(3) -0.002(2) C16 0.050(4) 0.034(3) 0.059(4) -0.016(3) -0.027(3) -0.007(3) C17 0.036(3) 0.045(4) 0.046(3) 0.003(3) -0.018(3) -0.018(3) C18 0.031(3) 0.067(5) 0.034(3) -0.010(3) -0.001(2) -0.010(3) C19 0.031(3) 0.049(4) 0.033(3) -0.012(3) -0.003(2) -0.010(2) C20 0.024(2) 0.028(3) 0.022(2) -0.0102(19) -0.0046(18) 0.0000(19) C21 0.028(2) 0.034(3) 0.032(3) -0.008(2) -0.008(2) 0.002(2) C22 0.033(3) 0.046(4) 0.043(3) -0.008(3) -0.015(2) 0.010(3) C23 0.024(3) 0.062(5) 0.062(4) -0.010(3) -0.007(3) -0.005(3) C24 0.034(3) 0.062(5) 0.053(4) -0.001(3) -0.001(3) -0.010(3) C25 0.034(3) 0.041(3) 0.032(3) -0.002(2) -0.005(2) 0.000(2) C26 0.029(2) 0.023(2) 0.026(2) -0.0090(19) -0.0091(19) 0.0076(19) C27 0.032(3) 0.035(3) 0.028(3) -0.012(2) 0.000(2) 0.001(2) C28 0.042(3) 0.038(3) 0.029(3) -0.013(2) -0.004(2) 0.009(2) C29 0.045(3) 0.038(3) 0.042(3) -0.024(3) -0.008(3) 0.001(3) C30 0.029(3) 0.060(4) 0.055(4) -0.036(3) -0.004(3) -0.007(3) C31 0.025(2) 0.047(3) 0.042(3) -0.025(3) -0.001(2) -0.002(2) C32 0.032(3) 0.032(3) 0.023(2) -0.009(2) -0.0067(19) 0.008(2) C33 0.035(3) 0.030(3) 0.029(3) -0.004(2) -0.008(2) -0.001(2) C34 0.052(4) 0.031(3) 0.038(3) -0.002(2) -0.012(3) 0.009(3) C35 0.129(8) 0.037(4) 0.053(4) -0.006(3) -0.053(5) 0.026(4) C36 0.160(9) 0.043(4) 0.056(5) -0.016(4) -0.070(6) 0.023(5) C37 0.111(6) 0.032(3) 0.045(4) -0.012(3) -0.046(4) 0.027(4) C1 0.024(2) 0.028(3) 0.026(2) -0.011(2) -0.0031(18) 0.0003(19) B2 0.025(3) 0.022(3) 0.022(3) -0.004(2) -0.005(2) 0.003(2) B3 0.025(3) 0.025(3) 0.030(3) -0.007(2) -0.010(2) 0.003(2) B4 0.023(3) 0.027(3) 0.030(3) -0.011(2) -0.005(2) 0.002(2) B5 0.023(3) 0.024(3) 0.029(3) -0.006(2) -0.002(2) 0.001(2) B6 0.027(3) 0.022(3) 0.027(3) -0.010(2) -0.002(2) 0.004(2) B7 0.021(2) 0.024(3) 0.027(3) -0.007(2) -0.009(2) 0.005(2) B8 0.019(2) 0.021(3) 0.032(3) -0.007(2) -0.009(2) 0.0020(19) B9 0.025(3) 0.020(3) 0.031(3) -0.009(2) -0.006(2) 0.003(2) B10 0.021(2) 0.028(3) 0.029(3) -0.009(2) -0.004(2) 0.002(2) B11 0.021(2) 0.028(3) 0.025(3) -0.008(2) -0.008(2) 0.007(2) B12 0.022(2) 0.021(3) 0.026(3) -0.011(2) -0.004(2) 0.004(2) Ir2 0.02022(8) 0.02011(9) 0.01826(9) -0.00603(7) -0.00430(6) 0.00176(6) P3 0.0239(6) 0.0225(6) 0.0198(6) -0.0077(5) -0.0034(4) 0.0021(5) P4 0.0217(5) 0.0197(6) 0.0179(5) -0.0055(4) -0.0047(4) 0.0024(4) I107 0.02363(14) 0.02196(15) 0.03266(16) -0.01161(12) -0.01000(12) 0.00345(11) I108 0.02301(14) 0.01934(14) 0.02693(15) -0.00720(12) -0.00707(11) 0.00259(11) I109 0.03482(18) 0.03110(19) 0.0535(2) -0.01448(16) -0.00776(16) -0.00593(14) I110 0.02298(15) 0.0449(2) 0.0421(2) -0.01969(16) -0.00874(14) 0.00712(14) I111 0.03501(17) 0.02605(17) 0.03597(18) -0.01421(14) -0.01057(14) 0.00930(13) I112 0.02850(16) 0.03701(19) 0.02181(15) -0.00759(13) -0.00649(12) 0.00716(13) C101 0.031(2) 0.035(3) 0.025(2) -0.013(2) -0.010(2) 0.010(2) B102 0.031(3) 0.025(3) 0.028(3) -0.007(2) -0.008(2) 0.007(2) B103 0.028(3) 0.026(3) 0.021(3) -0.006(2) -0.006(2) 0.005(2) B104 0.029(3) 0.027(3) 0.031(3) -0.012(2) -0.014(2) 0.003(2) B105 0.029(3) 0.035(3) 0.031(3) -0.015(2) -0.012(2) 0.005(2) B106 0.030(3) 0.030(3) 0.028(3) -0.011(2) -0.011(2) 0.007(2) B107 0.025(2) 0.021(3) 0.028(3) -0.008(2) -0.009(2) 0.004(2) B108 0.026(3) 0.018(3) 0.026(3) -0.006(2) -0.008(2) 0.004(2) B109 0.028(3) 0.032(3) 0.031(3) -0.017(2) -0.012(2) 0.006(2) B110 0.027(3) 0.032(3) 0.029(3) -0.016(2) -0.010(2) 0.006(2) B111 0.026(3) 0.024(3) 0.028(3) -0.008(2) -0.009(2) 0.006(2) B112 0.028(3) 0.021(3) 0.020(2) -0.005(2) -0.007(2) 0.002(2) C38 0.026(2) 0.034(3) 0.023(2) -0.013(2) -0.0047(19) 0.005(2) C39 0.026(2) 0.042(3) 0.028(3) -0.012(2) -0.003(2) 0.002(2) C40 0.026(3) 0.064(4) 0.039(3) -0.023(3) -0.012(2) 0.008(3) C41 0.028(3) 0.070(5) 0.044(3) -0.028(3) -0.006(2) 0.000(3) C42 0.032(3) 0.047(4) 0.036(3) -0.018(3) -0.002(2) -0.008(2) C43 0.030(3) 0.033(3) 0.034(3) -0.010(2) -0.003(2) -0.003(2) C44 0.038(3) 0.025(3) 0.017(2) -0.0066(18) -0.0033(19) 0.003(2) C45 0.038(3) 0.027(3) 0.027(3) -0.008(2) -0.005(2) 0.007(2) C46 0.057(4) 0.029(3) 0.036(3) -0.015(2) -0.004(3) 0.007(3) C47 0.060(4) 0.028(3) 0.034(3) -0.012(2) -0.005(3) 0.001(3) C48 0.047(3) 0.034(3) 0.035(3) -0.014(2) -0.004(2) -0.008(2) C49 0.035(3) 0.026(3) 0.024(2) -0.011(2) -0.005(2) 0.004(2) C50 0.024(2) 0.030(3) 0.019(2) -0.0075(19) -0.0016(17) 0.0017(19) C51 0.032(3) 0.031(3) 0.026(2) -0.012(2) -0.005(2) 0.006(2) C52 0.035(3) 0.041(3) 0.024(3) -0.007(2) -0.007(2) 0.005(2) C53 0.037(3) 0.036(3) 0.028(3) -0.001(2) -0.008(2) 0.004(2) C54 0.048(3) 0.028(3) 0.037(3) -0.009(2) -0.003(3) 0.005(2) C55 0.036(3) 0.034(3) 0.025(2) -0.012(2) -0.004(2) 0.002(2) C56 0.026(2) 0.018(2) 0.018(2) -0.0065(17) -0.0041(17) 0.0000(17) C57 0.028(2) 0.022(2) 0.019(2) -0.0079(18) -0.0061(17) 0.0029(18) C58 0.027(2) 0.027(3) 0.032(3) -0.013(2) -0.004(2) 0.002(2) C59 0.029(2) 0.026(3) 0.025(2) -0.0054(19) 0.0026(19) -0.002(2) C60 0.035(3) 0.018(2) 0.022(2) -0.0022(18) -0.0057(19) 0.0044(19) C61 0.024(2) 0.025(2) 0.022(2) -0.0053(19) -0.0049(18) 0.0036(18) C62 0.019(2) 0.026(2) 0.026(2) -0.0132(19) -0.0060(17) 0.0032(18) C63 0.026(2) 0.024(2) 0.034(3) -0.010(2) -0.011(2) 0.0035(19) C64 0.033(3) 0.022(3) 0.043(3) -0.011(2) -0.009(2) 0.001(2) C65 0.032(3) 0.036(3) 0.045(3) -0.022(3) -0.007(2) 0.003(2) C66 0.033(3) 0.044(3) 0.031(3) -0.021(2) -0.005(2) 0.005(2) C67 0.035(3) 0.027(3) 0.027(3) -0.010(2) -0.002(2) 0.001(2) C68 0.022(2) 0.025(2) 0.018(2) -0.0062(17) -0.0033(17) 0.0037(18) C69 0.025(2) 0.030(3) 0.035(3) -0.014(2) -0.008(2) 0.002(2) C70 0.026(2) 0.042(3) 0.036(3) -0.013(2) -0.007(2) 0.000(2) C71 0.023(2) 0.043(3) 0.040(3) -0.017(3) -0.010(2) 0.013(2) C72 0.037(3) 0.033(3) 0.040(3) -0.016(2) -0.008(2) 0.014(2) C73 0.026(2) 0.027(3) 0.028(2) -0.011(2) -0.0057(19) 0.0028(19) C80 0.068(10) 0.092(14) 0.048(9) -0.013(9) -0.004(8) 0.002(9) Cl1 0.061(2) 0.092(3) 0.0432(18) -0.0279(19) -0.0072(16) 0.023(2) Cl2 0.067(2) 0.127(4) 0.049(2) -0.045(2) -0.0193(18) 0.015(3) C90 0.18(2) 0.058(12) 0.063(12) -0.006(9) 0.004(13) 0.024(14) Cl3 0.171(8) 0.075(4) 0.137(6) -0.007(4) 0.064(6) 0.002(5) Cl4 0.142(6) 0.189(8) 0.147(7) -0.125(7) -0.023(5) -0.001(6) Cl6 0.121(8) 0.063(5) 0.054(5) -0.028(4) 0.030(5) -0.050(6) Cl7 0.098(8) 0.180(14) 0.120(9) -0.094(10) -0.069(7) 0.068(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 P1 2.3222(12) . ? Ir1 P2 2.3254(12) . ? Ir1 I8 2.7794(4) . ? Ir1 I7 2.8061(3) . ? Ir1 H100 1.48(6) . ? Ir1 H200 1.643(10) . ? P1 C8 1.823(5) . ? P1 C2 1.839(5) . ? P1 C14 1.849(5) . ? P2 C26 1.824(5) . ? P2 C32 1.834(5) . ? P2 C20 1.836(5) . ? I7 B7 2.182(6) . ? I8 B8 2.194(5) . ? I9 B9 2.164(6) . ? I10 B10 2.152(6) . ? I11 B11 2.163(5) . ? I12 B12 2.156(5) . ? C2 C7 1.391(7) . ? C2 C3 1.397(7) . ? C3 C4 1.396(8) . ? C3 H3 0.9500 . ? C4 C5 1.361(9) . ? C4 H4 0.9500 . ? C5 C6 1.395(9) . ? C5 H5 0.9500 . ? C6 C7 1.399(8) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.395(7) . ? C8 C13 1.401(6) . ? C9 C10 1.384(7) . ? C9 H9 0.9500 . ? C10 C11 1.387(7) . ? C10 H10 0.9500 . ? C11 C12 1.367(8) . ? C11 H11 0.9500 . ? C12 C13 1.395(7) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C19 1.393(8) . ? C14 C15 1.396(8) . ? C15 C16 1.396(8) . ? C15 H15 0.9500 . ? C16 C17 1.359(10) . ? C16 H16 0.9500 . ? C17 C18 1.372(10) . ? C17 H17 0.9500 . ? C18 C19 1.399(8) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C25 1.388(8) . ? C20 C21 1.393(7) . ? C21 C22 1.394(7) . ? C21 H21 0.9500 . ? C22 C23 1.366(10) . ? C22 H22 0.9500 . ? C23 C24 1.373(10) . ? C23 H23 0.9500 . ? C24 C25 1.396(8) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.381(7) . ? C26 C31 1.402(7) . ? C27 C28 1.386(8) . ? C27 H27 0.9500 . ? C28 C29 1.379(8) . ? C28 H28 0.9500 . ? C29 C30 1.397(8) . ? C29 H29 0.9500 . ? C30 C31 1.370(8) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C37 1.370(8) . ? C32 C33 1.388(8) . ? C33 C34 1.397(8) . ? C33 H33 0.9500 . ? C34 C35 1.366(10) . ? C34 H34 0.9500 . ? C35 C36 1.387(11) . ? C35 H35 0.9500 . ? C36 C37 1.411(9) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C1 B3 1.686(7) . ? C1 B5 1.696(8) . ? C1 B4 1.703(7) . ? C1 B6 1.712(7) . ? C1 B2 1.713(7) . ? C1 H1 1.1200 . ? B2 B3 1.783(7) . ? B2 B6 1.787(8) . ? B2 B7 1.788(8) . ? B2 B11 1.790(8) . ? B2 H2 1.1200 . ? B3 B7 1.777(8) . ? B3 B8 1.778(8) . ? B3 B4 1.782(8) . ? B3 H3A 1.1200 . ? B4 B5 1.776(8) . ? B4 B8 1.781(8) . ? B4 B9 1.783(8) . ? B4 H4A 1.1200 . ? B5 B6 1.776(8) . ? B5 B10 1.779(8) . ? B5 B9 1.800(8) . ? B5 H5A 1.1200 . ? B6 B10 1.767(8) . ? B6 B11 1.782(8) . ? B6 H6A 1.1200 . ? B7 B8 1.759(8) . ? B7 B11 1.783(7) . ? B7 B12 1.797(8) . ? B8 B9 1.778(8) . ? B8 B12 1.792(7) . ? B9 B12 1.786(8) . ? B9 B10 1.802(8) . ? B10 B12 1.777(7) . ? B10 B11 1.785(8) . ? B11 B12 1.795(7) . ? Ir2 P4 2.3201(11) . ? Ir2 P3 2.3266(12) . ? Ir2 I107 2.8015(3) . ? Ir2 I108 2.8104(3) . ? Ir2 H300 1.47(6) . ? Ir2 H400 1.62(7) . ? P3 C50 1.821(5) . ? P3 C44 1.833(5) . ? P3 C38 1.846(5) . ? P4 C62 1.827(5) . ? P4 C56 1.827(5) . ? P4 C68 1.834(4) . ? I107 B107 2.178(5) . ? I108 B108 2.194(5) . ? I109 B109 2.152(6) . ? I110 B110 2.155(6) . ? I111 B111 2.161(6) . ? I112 B112 2.152(5) . ? C101 B103 1.686(7) . ? C101 B105 1.693(8) . ? C101 B106 1.699(7) . ? C101 B102 1.704(8) . ? C101 B104 1.718(8) . ? C101 H101 1.1200 . ? B102 B103 1.764(8) . ? B102 B107 1.772(8) . ? B102 B106 1.788(8) . ? B102 B111 1.795(8) . ? B102 H102 1.1200 . ? B103 B104 1.767(8) . ? B103 B107 1.770(8) . ? B103 B108 1.774(8) . ? B103 H103 1.1200 . ? B104 B108 1.772(7) . ? B104 B105 1.775(8) . ? B104 B109 1.785(9) . ? B104 H104 1.1200 . ? B105 B109 1.782(8) . ? B105 B106 1.787(9) . ? B105 B110 1.796(8) . ? B105 H105 1.1200 . ? B106 B110 1.779(9) . ? B106 B111 1.795(8) . ? B106 H106 1.1200 . ? B107 B108 1.774(8) . ? B107 B111 1.780(7) . ? B107 B112 1.791(8) . ? B108 B112 1.787(8) . ? B108 B109 1.790(8) . ? B109 B112 1.807(8) . ? B109 B110 1.816(8) . ? B110 B111 1.782(8) . ? B110 B112 1.793(7) . ? B111 B112 1.798(8) . ? C38 C43 1.387(7) . ? C38 C39 1.403(7) . ? C39 C40 1.393(7) . ? C39 H39 0.9500 . ? C40 C41 1.393(9) . ? C40 H40 0.9500 . ? C41 C42 1.358(9) . ? C41 H41 0.9500 . ? C42 C43 1.393(7) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C45 1.390(7) . ? C44 C49 1.398(7) . ? C45 C46 1.399(8) . ? C45 H45 0.9500 . ? C46 C47 1.389(9) . ? C46 H46 0.9500 . ? C47 C48 1.384(9) . ? C47 H47 0.9500 . ? C48 C49 1.400(7) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? C50 C55 1.402(8) . ? C50 C51 1.404(7) . ? C51 C52 1.388(8) . ? C51 H51 0.9500 . ? C52 C53 1.370(9) . ? C52 H52 0.9500 . ? C53 C54 1.381(8) . ? C53 H53 0.9500 . ? C54 C55 1.404(8) . ? C54 H54 0.9500 . ? C55 H55 0.9500 . ? C56 C57 1.396(6) . ? C56 C61 1.399(6) . ? C57 C58 1.387(7) . ? C57 H57 0.9500 . ? C58 C59 1.387(7) . ? C58 H58 0.9500 . ? C59 C60 1.390(7) . ? C59 H59 0.9500 . ? C60 C61 1.389(7) . ? C60 H60 0.9500 . ? C61 H61 0.9500 . ? C62 C63 1.377(7) . ? C62 C67 1.399(7) . ? C63 C64 1.404(7) . ? C63 H63 0.9500 . ? C64 C65 1.368(8) . ? C64 H64 0.9500 . ? C65 C66 1.385(9) . ? C65 H65 0.9500 . ? C66 C67 1.384(7) . ? C66 H66 0.9500 . ? C67 H67 0.9500 . ? C68 C69 1.395(7) . ? C68 C73 1.398(7) . ? C69 C70 1.399(7) . ? C69 H69 0.9500 . ? C70 C71 1.376(8) . ? C70 H70 0.9500 . ? C71 C72 1.375(8) . ? C71 H71 0.9500 . ? C72 C73 1.396(7) . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? C80 Cl1 1.670(18) . ? C80 Cl2 1.717(17) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? Cl1 Cl7 2.406(15) . ? Cl2 Cl4 1.656(10) . ? C90 Cl4 1.729(15) . ? C90 Cl3 1.777(14) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? Cl3 Cl6 1.377(14) . ? C100 Cl6 1.655(17) . ? C100 Cl5 1.703(18) . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C110 Cl8 1.668(14) . ? C110 Cl7 1.856(15) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? 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 P1 Ir1 P2 151.63(4) . . ? P1 Ir1 I8 98.45(3) . . ? P2 Ir1 I8 102.78(3) . . ? P1 Ir1 I7 106.25(3) . . ? P2 Ir1 I7 92.80(3) . . ? I8 Ir1 I7 89.037(10) . . ? P1 Ir1 H100 79(2) . . ? P2 Ir1 H100 81(2) . . ? I8 Ir1 H100 175(2) . . ? I7 Ir1 H100 88(2) . . ? P1 Ir1 H200 76.0(18) . . ? P2 Ir1 H200 87.9(18) . . ? I8 Ir1 H200 83.3(19) . . ? I7 Ir1 H200 172.3(19) . . ? H100 Ir1 H200 99(3) . . ? C8 P1 C2 104.1(2) . . ? C8 P1 C14 101.6(2) . . ? C2 P1 C14 101.5(2) . . ? C8 P1 Ir1 116.19(15) . . ? C2 P1 Ir1 120.41(15) . . ? C14 P1 Ir1 110.56(17) . . ? C26 P2 C32 102.9(2) . . ? C26 P2 C20 101.5(2) . . ? C32 P2 C20 104.2(2) . . ? C26 P2 Ir1 124.39(17) . . ? C32 P2 Ir1 113.67(17) . . ? C20 P2 Ir1 107.88(15) . . ? B7 I7 Ir1 102.37(13) . . ? B8 I8 Ir1 101.61(15) . . ? C7 C2 C3 119.2(5) . . ? C7 C2 P1 123.8(4) . . ? C3 C2 P1 117.0(4) . . ? C4 C3 C2 119.5(5) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C5 C4 C3 121.6(6) . . ? C5 C4 H4 119.2 . . ? C3 C4 H4 119.2 . . ? C4 C5 C6 119.5(5) . . ? C4 C5 H5 120.2 . . ? C6 C5 H5 120.2 . . ? C5 C6 C7 119.8(5) . . ? C5 C6 H6 120.1 . . ? C7 C6 H6 120.1 . . ? C2 C7 C6 120.4(5) . . ? C2 C7 H7 119.8 . . ? C6 C7 H7 119.8 . . ? C9 C8 C13 118.3(4) . . ? C9 C8 P1 120.1(4) . . ? C13 C8 P1 121.6(4) . . ? C10 C9 C8 120.9(5) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 120.1(5) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 119.9(5) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C13 120.7(5) . . ? C11 C12 H12 119.6 . . ? C13 C12 H12 119.6 . . ? C12 C13 C8 120.1(5) . . ? C12 C13 H13 120.0 . . ? C8 C13 H13 120.0 . . ? C19 C14 C15 118.8(5) . . ? C19 C14 P1 120.9(4) . . ? C15 C14 P1 120.2(4) . . ? C16 C15 C14 120.0(6) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C17 C16 C15 120.4(6) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 120.9(5) . . ? C16 C17 H17 119.6 . . ? C18 C17 H17 119.6 . . ? C17 C18 C19 119.7(6) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C14 C19 C18 120.2(6) . . ? C14 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? C25 C20 C21 119.9(5) . . ? C25 C20 P2 123.3(4) . . ? C21 C20 P2 116.8(4) . . ? C20 C21 C22 119.7(5) . . ? C20 C21 H21 120.2 . . ? C22 C21 H21 120.2 . . ? C23 C22 C21 120.0(6) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C24 120.8(6) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C23 C24 C25 120.3(6) . . ? C23 C24 H24 119.8 . . ? C25 C24 H24 119.8 . . ? C20 C25 C24 119.3(5) . . ? C20 C25 H25 120.4 . . ? C24 C25 H25 120.4 . . ? C27 C26 C31 118.4(5) . . ? C27 C26 P2 123.3(4) . . ? C31 C26 P2 118.2(4) . . ? C26 C27 C28 121.0(5) . . ? C26 C27 H27 119.5 . . ? C28 C27 H27 119.5 . . ? C29 C28 C27 120.7(5) . . ? C29 C28 H28 119.7 . . ? C27 C28 H28 119.7 . . ? C28 C29 C30 118.3(5) . . ? C28 C29 H29 120.9 . . ? C30 C29 H29 120.9 . . ? C31 C30 C29 121.4(5) . . ? C31 C30 H30 119.3 . . ? C29 C30 H30 119.3 . . ? C30 C31 C26 120.2(5) . . ? C30 C31 H31 119.9 . . ? C26 C31 H31 119.9 . . ? C37 C32 C33 118.4(5) . . ? C37 C32 P2 122.1(4) . . ? C33 C32 P2 119.5(4) . . ? C32 C33 C34 121.0(5) . . ? C32 C33 H33 119.5 . . ? C34 C33 H33 119.5 . . ? C35 C34 C33 120.4(6) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C34 C35 C36 119.5(6) . . ? C34 C35 H35 120.3 . . ? C36 C35 H35 120.3 . . ? C35 C36 C37 119.8(7) . . ? C35 C36 H36 120.1 . . ? C37 C36 H36 120.1 . . ? C32 C37 C36 120.9(6) . . ? C32 C37 H37 119.5 . . ? C36 C37 H37 119.5 . . ? B3 C1 B5 115.8(4) . . ? B3 C1 B4 63.5(3) . . ? B5 C1 B4 63.0(3) . . ? B3 C1 B6 115.4(4) . . ? B5 C1 B6 62.8(3) . . ? B4 C1 B6 115.3(4) . . ? B3 C1 B2 63.3(3) . . ? B5 C1 B2 115.6(4) . . ? B4 C1 B2 116.2(4) . . ? B6 C1 B2 62.9(3) . . ? B3 C1 H1 116.9 . . ? B5 C1 H1 117.2 . . ? B4 C1 H1 116.9 . . ? B6 C1 H1 117.6 . . ? B2 C1 H1 116.9 . . ? C1 B2 B3 57.6(3) . . ? C1 B2 B6 58.5(3) . . ? B3 B2 B6 107.1(4) . . ? C1 B2 B7 102.9(4) . . ? B3 B2 B7 59.7(3) . . ? B6 B2 B7 106.9(4) . . ? C1 B2 B11 103.9(4) . . ? B3 B2 B11 107.6(4) . . ? B6 B2 B11 59.8(3) . . ? B7 B2 B11 59.8(3) . . ? C1 B2 H2 125.8 . . ? B3 B2 H2 122.0 . . ? B6 B2 H2 121.9 . . ? B7 B2 H2 123.2 . . ? B11 B2 H2 122.5 . . ? C1 B3 B7 104.5(4) . . ? C1 B3 B8 104.3(4) . . ? B7 B3 B8 59.3(3) . . ? C1 B3 B4 58.8(3) . . ? B7 B3 B4 107.7(4) . . ? B8 B3 B4 60.0(3) . . ? C1 B3 B2 59.1(3) . . ? B7 B3 B2 60.3(3) . . ? B8 B3 B2 108.1(4) . . ? B4 B3 B2 108.9(4) . . ? C1 B3 H3A 124.9 . . ? B7 B3 H3A 122.7 . . ? B8 B3 H3A 122.8 . . ? B4 B3 H3A 121.2 . . ? B2 B3 H3A 120.8 . . ? C1 B4 B5 58.3(3) . . ? C1 B4 B8 103.4(4) . . ? B5 B4 B8 107.7(4) . . ? C1 B4 B3 57.8(3) . . ? B5 B4 B3 107.2(4) . . ? B8 B4 B3 59.9(3) . . ? C1 B4 B9 104.8(4) . . ? B5 B4 B9 60.7(3) . . ? B8 B4 B9 59.9(3) . . ? B3 B4 B9 108.1(4) . . ? C1 B4 H4A 125.5 . . ? B5 B4 H4A 121.6 . . ? B8 B4 H4A 122.9 . . ? B3 B4 H4A 121.9 . . ? B9 B4 H4A 121.8 . . ? C1 B5 B6 59.0(3) . . ? C1 B5 B4 58.7(3) . . ? B6 B5 B4 108.6(4) . . ? C1 B5 B10 104.3(4) . . ? B6 B5 B10 59.6(3) . . ? B4 B5 B10 108.2(4) . . ? C1 B5 B9 104.4(4) . . ? B6 B5 B9 108.3(4) . . ? B4 B5 B9 59.8(3) . . ? B10 B5 B9 60.5(3) . . ? C1 B5 H5A 125.0 . . ? B6 B5 H5A 121.1 . . ? B4 B5 H5A 121.2 . . ? B10 B5 H5A 122.4 . . ? B9 B5 H5A 122.3 . . ? C1 B6 B10 104.1(4) . . ? C1 B6 B5 58.1(3) . . ? B10 B6 B5 60.3(3) . . ? C1 B6 B11 104.3(4) . . ? B10 B6 B11 60.4(3) . . ? B5 B6 B11 108.5(4) . . ? C1 B6 B2 58.6(3) . . ? B10 B6 B2 108.6(4) . . ? B5 B6 B2 108.1(4) . . ? B11 B6 B2 60.2(3) . . ? C1 B6 H6A 125.5 . . ? B10 B6 H6A 122.2 . . ? B5 B6 H6A 121.3 . . ? B11 B6 H6A 122.1 . . ? B2 B6 H6A 121.2 . . ? B8 B7 B3 60.4(3) . . ? B8 B7 B11 108.7(4) . . ? B3 B7 B11 108.2(4) . . ? B8 B7 B2 108.7(4) . . ? B3 B7 B2 60.0(3) . . ? B11 B7 B2 60.2(3) . . ? B8 B7 B12 60.5(3) . . ? B3 B7 B12 108.7(4) . . ? B11 B7 B12 60.2(3) . . ? B2 B7 B12 108.6(4) . . ? B8 B7 I7 118.3(3) . . ? B3 B7 I7 118.1(3) . . ? B11 B7 I7 125.3(3) . . ? B2 B7 I7 122.0(3) . . ? B12 B7 I7 122.9(3) . . ? B7 B8 B3 60.3(3) . . ? B7 B8 B9 109.0(4) . . ? B3 B8 B9 108.6(4) . . ? B7 B8 B4 108.6(4) . . ? B3 B8 B4 60.1(3) . . ? B9 B8 B4 60.1(3) . . ? B7 B8 B12 60.8(3) . . ? B3 B8 B12 108.9(4) . . ? B9 B8 B12 60.0(3) . . ? B4 B8 B12 108.3(4) . . ? B7 B8 I8 120.7(3) . . ? B3 B8 I8 118.7(3) . . ? B9 B8 I8 123.2(3) . . ? B4 B8 I8 120.2(3) . . ? B12 B8 I8 123.8(3) . . ? B8 B9 B4 60.0(3) . . ? B8 B9 B12 60.4(3) . . ? B4 B9 B12 108.5(4) . . ? B8 B9 B5 106.8(4) . . ? B4 B9 B5 59.4(3) . . ? B12 B9 B5 107.1(4) . . ? B8 B9 B10 106.8(4) . . ? B4 B9 B10 106.9(4) . . ? B12 B9 B10 59.4(3) . . ? B5 B9 B10 59.2(3) . . ? B8 B9 I9 120.2(3) . . ? B4 B9 I9 122.3(3) . . ? B12 B9 I9 119.8(3) . . ? B5 B9 I9 125.0(4) . . ? B10 B9 I9 123.6(3) . . ? B6 B10 B12 108.9(4) . . ? B6 B10 B5 60.1(3) . . ? B12 B10 B5 108.4(4) . . ? B6 B10 B11 60.2(3) . . ? B12 B10 B11 60.5(3) . . ? B5 B10 B11 108.3(4) . . ? B6 B10 B9 108.6(4) . . ? B12 B10 B9 59.8(3) . . ? B5 B10 B9 60.3(3) . . ? B11 B10 B9 108.3(4) . . ? B6 B10 I10 119.8(3) . . ? B12 B10 I10 123.8(3) . . ? B5 B10 I10 118.9(3) . . ? B11 B10 I10 123.2(3) . . ? B9 B10 I10 121.3(4) . . ? B6 B11 B7 107.4(4) . . ? B6 B11 B10 59.4(3) . . ? B7 B11 B10 107.2(4) . . ? B6 B11 B2 60.0(3) . . ? B7 B11 B2 60.1(3) . . ? B10 B11 B2 107.7(4) . . ? B6 B11 B12 107.4(4) . . ? B7 B11 B12 60.3(3) . . ? B10 B11 B12 59.5(3) . . ? B2 B11 B12 108.6(3) . . ? B6 B11 I11 120.5(3) . . ? B7 B11 I11 122.8(3) . . ? B10 B11 I11 122.8(3) . . ? B2 B11 I11 119.9(3) . . ? B12 B11 I11 123.6(3) . . ? B10 B12 B9 60.8(3) . . ? B10 B12 B8 107.3(4) . . ? B9 B12 B8 59.6(3) . . ? B10 B12 B11 59.9(3) . . ? B9 B12 B11 108.6(4) . . ? B8 B12 B11 106.7(4) . . ? B10 B12 B7 106.9(4) . . ? B9 B12 B7 106.9(4) . . ? B8 B12 B7 58.7(3) . . ? B11 B12 B7 59.5(3) . . ? B10 B12 I12 119.9(3) . . ? B9 B12 I12 122.1(3) . . ? B8 B12 I12 125.1(3) . . ? B11 B12 I12 119.9(3) . . ? B7 B12 I12 123.6(3) . . ? P4 Ir2 P3 148.65(4) . . ? P4 Ir2 I107 98.35(3) . . ? P3 Ir2 I107 104.75(3) . . ? P4 Ir2 I108 100.90(3) . . ? P3 Ir2 I108 101.06(3) . . ? I107 Ir2 I108 87.362(10) . . ? P4 Ir2 H300 81(2) . . ? P3 Ir2 H300 78(2) . . ? I107 Ir2 H300 90(2) . . ? I108 Ir2 H300 176(2) . . ? P4 Ir2 H400 81(2) . . ? P3 Ir2 H400 79(2) . . ? I107 Ir2 H400 172(2) . . ? I108 Ir2 H400 85(2) . . ? H300 Ir2 H400 98(3) . . ? C50 P3 C44 102.2(2) . . ? C50 P3 C38 100.5(2) . . ? C44 P3 C38 102.5(2) . . ? C50 P3 Ir2 123.77(16) . . ? C44 P3 Ir2 115.60(17) . . ? C38 P3 Ir2 109.45(16) . . ? C62 P4 C56 101.1(2) . . ? C62 P4 C68 100.8(2) . . ? C56 P4 C68 104.6(2) . . ? C62 P4 Ir2 119.01(16) . . ? C56 P4 Ir2 121.06(15) . . ? C68 P4 Ir2 107.66(15) . . ? B107 I107 Ir2 102.91(14) . . ? B108 I108 Ir2 102.58(15) . . ? B103 C101 B105 114.7(4) . . ? B103 C101 B106 115.3(4) . . ? B105 C101 B106 63.6(3) . . ? B103 C101 B102 62.7(3) . . ? B105 C101 B102 116.0(4) . . ? B106 C101 B102 63.4(3) . . ? B103 C101 B104 62.5(3) . . ? B105 C101 B104 62.7(3) . . ? B106 C101 B104 115.8(4) . . ? B102 C101 B104 115.2(4) . . ? B103 C101 H101 118.0 . . ? B105 C101 H101 117.2 . . ? B106 C101 H101 116.7 . . ? B102 C101 H101 117.0 . . ? B104 C101 H101 117.5 . . ? C101 B102 B103 58.2(3) . . ? C101 B102 B107 104.0(4) . . ? B103 B102 B107 60.1(3) . . ? C101 B102 B106 58.1(3) . . ? B103 B102 B106 107.2(4) . . ? B107 B102 B106 107.6(4) . . ? C101 B102 B111 104.2(4) . . ? B103 B102 B111 107.9(4) . . ? B107 B102 B111 59.9(3) . . ? B106 B102 B111 60.1(3) . . ? C101 B102 H102 125.4 . . ? B103 B102 H102 121.7 . . ? B107 B102 H102 122.5 . . ? B106 B102 H102 121.8 . . ? B111 B102 H102 122.4 . . ? C101 B103 B102 59.1(3) . . ? C101 B103 B104 59.6(3) . . ? B102 B103 B104 109.8(4) . . ? C101 B103 B107 104.8(4) . . ? B102 B103 B107 60.2(3) . . ? B104 B103 B107 108.6(4) . . ? C101 B103 B108 105.1(4) . . ? B102 B103 B108 108.8(4) . . ? B104 B103 B108 60.1(3) . . ? B107 B103 B108 60.1(3) . . ? C101 B103 H103 124.5 . . ? B102 B103 H103 120.6 . . ? B104 B103 H103 120.5 . . ? B107 B103 H103 122.4 . . ? B108 B103 H103 122.2 . . ? C101 B104 B103 57.9(3) . . ? C101 B104 B108 103.9(4) . . ? B103 B104 B108 60.2(3) . . ? C101 B104 B105 58.0(3) . . ? B103 B104 B105 106.9(4) . . ? B108 B104 B105 107.7(4) . . ? C101 B104 B109 104.3(4) . . ? B103 B104 B109 108.5(4) . . ? B108 B104 B109 60.4(3) . . ? B105 B104 B109 60.1(3) . . ? C101 B104 H104 125.6 . . ? B103 B104 H104 121.7 . . ? B108 B104 H104 122.4 . . ? B105 B104 H104 122.1 . . ? B109 B104 H104 121.9 . . ? C101 B105 B104 59.3(3) . . ? C101 B105 B109 105.5(4) . . ? B104 B105 B109 60.3(3) . . ? C101 B105 B106 58.3(3) . . ? B104 B105 B106 108.7(4) . . ? B109 B105 B106 109.1(4) . . ? C101 B105 B110 104.1(4) . . ? B104 B105 B110 108.7(4) . . ? B109 B105 B110 61.0(3) . . ? B106 B105 B110 59.5(3) . . ? C101 B105 H105 124.9 . . ? B104 B105 H105 120.9 . . ? B109 B105 H105 121.4 . . ? B106 B105 H105 121.3 . . ? B110 B105 H105 122.4 . . ? C101 B106 B110 104.6(4) . . ? C101 B106 B105 58.1(3) . . ? B110 B106 B105 60.5(3) . . ? C101 B106 B102 58.4(3) . . ? B110 B106 B102 108.0(4) . . ? B105 B106 B102 107.4(4) . . ? C101 B106 B111 104.4(4) . . ? B110 B106 B111 59.8(3) . . ? B105 B106 B111 107.9(4) . . ? B102 B106 B111 60.1(3) . . ? C101 B106 H106 125.2 . . ? B110 B106 H106 122.2 . . ? B105 B106 H106 121.7 . . ? B102 B106 H106 121.6 . . ? B111 B106 H106 122.4 . . ? B103 B107 B102 59.7(3) . . ? B103 B107 B108 60.1(3) . . ? B102 B107 B108 108.5(4) . . ? B103 B107 B111 108.3(4) . . ? B102 B107 B111 60.7(3) . . ? B108 B107 B111 108.7(4) . . ? B103 B107 B112 108.2(4) . . ? B102 B107 B112 109.1(4) . . ? B108 B107 B112 60.2(3) . . ? B111 B107 B112 60.5(3) . . ? B103 B107 I107 119.1(3) . . ? B102 B107 I107 121.7(4) . . ? B108 B107 I107 119.1(3) . . ? B111 B107 I107 124.4(3) . . ? B112 B107 I107 122.5(3) . . ? B104 B108 B107 108.2(4) . . ? B104 B108 B103 59.8(3) . . ? B107 B108 B103 59.9(3) . . ? B104 B108 B112 108.9(4) . . ? B107 B108 B112 60.4(3) . . ? B103 B108 B112 108.2(4) . . ? B104 B108 B109 60.2(3) . . ? B107 B108 B109 108.8(4) . . ? B103 B108 B109 107.9(4) . . ? B112 B108 B109 60.7(3) . . ? B104 B108 I108 122.7(3) . . ? B107 B108 I108 118.4(3) . . ? B103 B108 I108 119.2(3) . . ? B112 B108 I108 122.0(3) . . ? B109 B108 I108 124.9(3) . . ? B105 B109 B104 59.7(3) . . ? B105 B109 B108 106.6(4) . . ? B104 B109 B108 59.4(3) . . ? B105 B109 B112 107.2(4) . . ? B104 B109 B112 107.4(4) . . ? B108 B109 B112 59.6(3) . . ? B105 B109 B110 59.9(3) . . ? B104 B109 B110 107.3(4) . . ? B108 B109 B110 106.4(4) . . ? B112 B109 B110 59.3(3) . . ? B105 B109 I109 121.5(3) . . ? B104 B109 I109 120.2(4) . . ? B108 B109 I109 122.4(3) . . ? B112 B109 I109 123.7(4) . . ? B110 B109 I109 123.7(4) . . ? B106 B110 B111 60.5(3) . . ? B106 B110 B112 108.6(4) . . ? B111 B110 B112 60.4(3) . . ? B106 B110 B105 60.0(3) . . ? B111 B110 B105 108.1(4) . . ? B112 B110 B105 107.2(4) . . ? B106 B110 B109 107.9(4) . . ? B111 B110 B109 108.5(4) . . ? B112 B110 B109 60.1(3) . . ? B105 B110 B109 59.1(3) . . ? B106 B110 I110 120.0(3) . . ? B111 B110 I110 122.8(3) . . ? B112 B110 I110 124.0(3) . . ? B105 B110 I110 119.9(3) . . ? B109 B110 I110 121.6(4) . . ? B107 B111 B110 107.6(4) . . ? B107 B111 B102 59.4(3) . . ? B110 B111 B102 107.5(4) . . ? B107 B111 B106 107.0(4) . . ? B110 B111 B106 59.6(3) . . ? B102 B111 B106 59.7(3) . . ? B107 B111 B112 60.1(3) . . ? B110 B111 B112 60.1(3) . . ? B102 B111 B112 107.8(4) . . ? B106 B111 B112 107.6(4) . . ? B107 B111 I111 121.4(3) . . ? B110 B111 I111 123.5(3) . . ? B102 B111 I111 120.3(4) . . ? B106 B111 I111 122.0(3) . . ? B112 B111 I111 122.9(3) . . ? B108 B112 B107 59.4(3) . . ? B108 B112 B110 107.5(4) . . ? B107 B112 B110 106.7(4) . . ? B108 B112 B111 107.3(4) . . ? B107 B112 B111 59.5(3) . . ? B110 B112 B111 59.5(3) . . ? B108 B112 B109 59.7(3) . . ? B107 B112 B109 107.3(4) . . ? B110 B112 B109 60.6(3) . . ? B111 B112 B109 108.2(4) . . ? B108 B112 I112 125.5(3) . . ? B107 B112 I112 124.9(3) . . ? B110 B112 I112 118.6(3) . . ? B111 B112 I112 120.0(3) . . ? B109 B112 I112 121.2(3) . . ? C43 C38 C39 119.1(5) . . ? C43 C38 P3 120.0(4) . . ? C39 C38 P3 120.9(4) . . ? C40 C39 C38 119.7(5) . . ? C40 C39 H39 120.1 . . ? C38 C39 H39 120.1 . . ? C39 C40 C41 120.0(5) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C42 C41 C40 120.1(5) . . ? C42 C41 H41 119.9 . . ? C40 C41 H41 119.9 . . ? C41 C42 C43 120.7(6) . . ? C41 C42 H42 119.6 . . ? C43 C42 H42 119.6 . . ? C38 C43 C42 120.3(5) . . ? C38 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C45 C44 C49 119.3(5) . . ? C45 C44 P3 122.0(4) . . ? C49 C44 P3 118.7(4) . . ? C44 C45 C46 120.2(5) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C47 C46 C45 120.4(5) . . ? C47 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C48 C47 C46 119.6(5) . . ? C48 C47 H47 120.2 . . ? C46 C47 H47 120.2 . . ? C47 C48 C49 120.4(5) . . ? C47 C48 H48 119.8 . . ? C49 C48 H48 119.8 . . ? C44 C49 C48 120.1(5) . . ? C44 C49 H49 119.9 . . ? C48 C49 H49 119.9 . . ? C55 C50 C51 118.9(5) . . ? C55 C50 P3 117.9(4) . . ? C51 C50 P3 122.9(4) . . ? C52 C51 C50 120.5(5) . . ? C52 C51 H51 119.7 . . ? C50 C51 H51 119.7 . . ? C53 C52 C51 120.2(5) . . ? C53 C52 H52 119.9 . . ? C51 C52 H52 119.9 . . ? C52 C53 C54 120.7(5) . . ? C52 C53 H53 119.6 . . ? C54 C53 H53 119.6 . . ? C53 C54 C55 120.2(6) . . ? C53 C54 H54 119.9 . . ? C55 C54 H54 119.9 . . ? C50 C55 C54 119.6(5) . . ? C50 C55 H55 120.2 . . ? C54 C55 H55 120.2 . . ? C57 C56 C61 118.4(4) . . ? C57 C56 P4 116.6(3) . . ? C61 C56 P4 124.7(4) . . ? C58 C57 C56 121.5(4) . . ? C58 C57 H57 119.3 . . ? C56 C57 H57 119.3 . . ? C59 C58 C57 119.6(5) . . ? C59 C58 H58 120.2 . . ? C57 C58 H58 120.2 . . ? C58 C59 C60 119.6(5) . . ? C58 C59 H59 120.2 . . ? C60 C59 H59 120.2 . . ? C61 C60 C59 120.8(4) . . ? C61 C60 H60 119.6 . . ? C59 C60 H60 119.6 . . ? C60 C61 C56 120.1(4) . . ? C60 C61 H61 120.0 . . ? C56 C61 H61 120.0 . . ? C63 C62 C67 118.9(5) . . ? C63 C62 P4 121.4(4) . . ? C67 C62 P4 119.4(4) . . ? C62 C63 C64 120.3(5) . . ? C62 C63 H63 119.9 . . ? C64 C63 H63 119.9 . . ? C65 C64 C63 120.6(5) . . ? C65 C64 H64 119.7 . . ? C63 C64 H64 119.7 . . ? C64 C65 C66 119.3(5) . . ? C64 C65 H65 120.4 . . ? C66 C65 H65 120.4 . . ? C67 C66 C65 120.7(5) . . ? C67 C66 H66 119.7 . . ? C65 C66 H66 119.7 . . ? C66 C67 C62 120.2(5) . . ? C66 C67 H67 119.9 . . ? C62 C67 H67 119.9 . . ? C69 C68 C73 118.6(4) . . ? C69 C68 P4 120.3(4) . . ? C73 C68 P4 121.0(4) . . ? C68 C69 C70 120.5(5) . . ? C68 C69 H69 119.8 . . ? C70 C69 H69 119.8 . . ? C71 C70 C69 120.2(5) . . ? C71 C70 H70 119.9 . . ? C69 C70 H70 119.9 . . ? C72 C71 C70 119.9(5) . . ? C72 C71 H71 120.1 . . ? C70 C71 H71 120.1 . . ? C71 C72 C73 120.7(5) . . ? C71 C72 H72 119.6 . . ? C73 C72 H72 119.6 . . ? C72 C73 C68 120.0(5) . . ? C72 C73 H73 120.0 . . ? C68 C73 H73 120.0 . . ? Cl1 C80 Cl2 118.3(11) . . ? Cl1 C80 H80A 107.7 . . ? Cl2 C80 H80A 107.7 . . ? Cl1 C80 H80B 107.7 . . ? Cl2 C80 H80B 107.7 . . ? H80A C80 H80B 107.1 . . ? C80 Cl1 Cl7 66.0(8) . . ? Cl4 Cl2 C80 135.8(8) . . ? Cl4 C90 Cl3 110.3(10) . . ? Cl4 C90 H90A 109.6 . . ? Cl3 C90 H90A 109.6 . . ? Cl4 C90 H90B 109.6 . . ? Cl3 C90 H90B 109.6 . . ? H90A C90 H90B 108.1 . . ? Cl6 Cl3 C90 108.3(12) . . ? Cl2 Cl4 C90 100.2(10) . . ? Cl6 C100 Cl5 118.2(14) . . ? Cl6 C100 H10A 107.8 . . ? Cl5 C100 H10A 107.8 . . ? Cl6 C100 H10B 107.8 . . ? Cl5 C100 H10B 107.8 . . ? H10A C100 H10B 107.1 . . ? Cl3 Cl6 C100 174.7(15) . . ? Cl8 C110 Cl7 105.6(9) . . ? Cl8 C110 H11A 110.6 . . ? Cl7 C110 H11A 110.6 . . ? Cl8 C110 H11B 110.6 . . ? Cl7 C110 H11B 110.6 . . ? H11A C110 H11B 108.7 . . ? C110 Cl7 Cl1 157.7(8) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 28.72 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.911 _refine_diff_density_min -2.532 _refine_diff_density_rms 0.206 #===END data_k05asw9 _database_code_depnum_ccdc_archive 'CCDC 618591' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 8b _chemical_melting_point ? _chemical_formula_moiety 'C17 H30 B11 I6 Ir P2' _chemical_formula_sum 'C17 H30 B11 I6 Ir P2' _chemical_formula_weight 1368.86 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 13.7370(2) _cell_length_b 15.3900(2) _cell_length_c 17.5500(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.9520(10) _cell_angle_gamma 90.00 _cell_volume 3567.41(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 45680 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 30.508 _exptl_crystal_description 'irregular shape' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.549 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2448 _exptl_absorpt_coefficient_mu 9.036 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.0135 _exptl_absorpt_correction_T_max 0.0270 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Nonius Kappa CCD' _diffrn_measurement_method '222 1.5 degree images with \f and \w scans' _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 30251 _diffrn_reflns_av_R_equivalents 0.0559 _diffrn_reflns_av_sigmaI/netI 0.0428 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 30.49 _reflns_number_total 10736 _reflns_number_gt 10013 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius program suite version 1.9 (1997)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119. ; _computing_structure_refinement ; SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick, Institut f. Anorg. Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998. ; _computing_molecular_graphics 'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material 'SHELX97-2, G. M. Sheldrick' _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^)+(0.0343P)^2^+7.4152P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10736 _refine_ls_number_parameters 346 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0373 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.0870 _refine_ls_wR_factor_gt 0.0851 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_restrained_S_all 1.133 _refine_ls_shift/su_max 0.002 _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 Ir Ir 0.291667(12) 0.393531(10) 0.853102(8) 0.02635(5) Uani 1 1 d . . . H1A H 0.398(5) 0.349(5) 0.893(4) 0.054(18) Uiso 1 1 d . . . H1B H 0.247(8) 0.307(8) 0.802(6) 0.11(3) Uiso 1 1 d . . . I8 I 0.11255(2) 0.48168(2) 0.788441(16) 0.03262(6) Uani 1 1 d . . . I12 I 0.12658(2) 0.59656(2) 0.999853(17) 0.03344(7) Uani 1 1 d . . . I7 I 0.383457(18) 0.541764(17) 0.929491(15) 0.02835(6) Uani 1 1 d . . . I11 I 0.35555(2) 0.77288(2) 1.043361(18) 0.03856(7) Uani 1 1 d . . . I10 I 0.06140(3) 0.85660(2) 0.95767(2) 0.04317(8) Uani 1 1 d . . . I9 I -0.08945(2) 0.67280(3) 0.79920(2) 0.04835(9) Uani 1 1 d . . . P1 P 0.34707(9) 0.40021(8) 0.74098(6) 0.0328(2) Uani 1 1 d . . . P2 P 0.24519(8) 0.33274(7) 0.95734(6) 0.02883(19) Uani 1 1 d . . . C2 C 0.4610(3) 0.4602(3) 0.7415(2) 0.0292(7) Uani 1 1 d . . . C3 C 0.5519(4) 0.4366(3) 0.7955(3) 0.0377(9) Uani 1 1 d . . . H3 H 0.5520 0.3936 0.8343 0.045 Uiso 1 1 calc R . . C4 C 0.6418(4) 0.4750(4) 0.7932(3) 0.0457(12) Uani 1 1 d . . . H4 H 0.7037 0.4566 0.8288 0.055 Uiso 1 1 calc R . . C5 C 0.6415(4) 0.5406(4) 0.7388(3) 0.0487(13) Uani 1 1 d . . . H5 H 0.7033 0.5674 0.7374 0.058 Uiso 1 1 calc R . . C6 C 0.5525(4) 0.5666(4) 0.6870(3) 0.0434(11) Uani 1 1 d . . . H6 H 0.5526 0.6120 0.6504 0.052 Uiso 1 1 calc R . . C7 C 0.4618(4) 0.5271(3) 0.6877(3) 0.0345(9) Uani 1 1 d . . . H7 H 0.4003 0.5456 0.6517 0.041 Uiso 1 1 calc R . . C8 C 0.3837(5) 0.2916(4) 0.7180(4) 0.0507(14) Uani 1 1 d . . . H8A H 0.3247 0.2532 0.7070 0.076 Uiso 1 1 calc R . . H8B H 0.4365 0.2691 0.7632 0.076 Uiso 1 1 calc R . . H8C H 0.4097 0.2943 0.6713 0.076 Uiso 1 1 calc R . . C9 C 0.2551(4) 0.4300(5) 0.6494(3) 0.0508(14) Uani 1 1 d . . . H9A H 0.2359 0.4910 0.6519 0.076 Uiso 1 1 calc R . . H9B H 0.1949 0.3932 0.6416 0.076 Uiso 1 1 calc R . . H9C H 0.2846 0.4218 0.6050 0.076 Uiso 1 1 calc R . . C10 C 0.2810(4) 0.2188(3) 0.9667(2) 0.0317(8) Uani 1 1 d . . . C11 C 0.3814(4) 0.1950(3) 1.0025(3) 0.0373(9) Uani 1 1 d . . . H11 H 0.4300 0.2387 1.0239 0.045 Uiso 1 1 calc R . . C12 C 0.4113(5) 0.1088(4) 1.0074(4) 0.0468(12) Uani 1 1 d . . . H12 H 0.4796 0.0938 1.0326 0.056 Uiso 1 1 calc R . . C13 C 0.3413(5) 0.0444(3) 0.9755(3) 0.0480(13) Uani 1 1 d . . . H13 H 0.3618 -0.0147 0.9785 0.058 Uiso 1 1 calc R . . C14 C 0.2418(5) 0.0664(3) 0.9394(3) 0.0488(13) Uani 1 1 d . . . H14 H 0.1941 0.0222 0.9174 0.059 Uiso 1 1 calc R . . C15 C 0.2110(4) 0.1532(3) 0.9351(3) 0.0388(10) Uani 1 1 d . . . H15 H 0.1422 0.1678 0.9107 0.047 Uiso 1 1 calc R . . C16 C 0.3003(4) 0.3756(3) 1.0562(3) 0.0393(10) Uani 1 1 d . . . H16A H 0.2709 0.3457 1.0939 0.059 Uiso 1 1 calc R . . H16B H 0.2861 0.4380 1.0568 0.059 Uiso 1 1 calc R . . H16C H 0.3737 0.3663 1.0714 0.059 Uiso 1 1 calc R . . C17 C 0.1104(4) 0.3306(4) 0.9508(3) 0.0435(11) Uani 1 1 d . . . H17A H 0.0732 0.3036 0.9006 0.065 Uiso 1 1 calc R . . H17B H 0.0859 0.3901 0.9530 0.065 Uiso 1 1 calc R . . H17C H 0.0995 0.2969 0.9951 0.065 Uiso 1 1 calc R . . C1 C 0.2218(4) 0.7696(3) 0.7631(3) 0.0371(9) Uani 1 1 d . . . H1 H 0.2418 0.8054 0.7139 0.044 Uiso 1 1 calc R . . B2 B 0.3193(4) 0.7410(3) 0.8425(3) 0.0337(9) Uani 1 1 d . . . H2 H 0.4015 0.7547 0.8497 0.040 Uiso 1 1 calc R . . B3 B 0.2519(4) 0.6626(3) 0.7725(3) 0.0323(9) Uani 1 1 d . . . H3A H 0.2895 0.6253 0.7337 0.039 Uiso 1 1 calc R . . B4 B 0.1249(4) 0.6976(4) 0.7369(3) 0.0360(10) Uani 1 1 d . . . H4A H 0.0791 0.6831 0.6749 0.043 Uiso 1 1 calc R . . B5 B 0.1127(4) 0.7988(4) 0.7839(3) 0.0398(11) Uani 1 1 d . . . H5A H 0.0593 0.8505 0.7524 0.048 Uiso 1 1 calc R . . B6 B 0.2325(4) 0.8256(4) 0.8491(3) 0.0379(10) Uani 1 1 d . . . H6A H 0.2578 0.8948 0.8604 0.046 Uiso 1 1 calc R . . B7 B 0.2769(3) 0.6440(3) 0.8759(3) 0.0277(8) Uani 1 1 d . . . B8 B 0.1579(3) 0.6164(3) 0.8117(3) 0.0293(8) Uani 1 1 d . . . B9 B 0.0703(4) 0.6999(4) 0.8180(3) 0.0339(9) Uani 1 1 d . . . B10 B 0.1361(4) 0.7798(3) 0.8875(3) 0.0331(9) Uani 1 1 d . . . B11 B 0.2652(3) 0.7442(3) 0.9240(3) 0.0293(8) Uani 1 1 d . . . B12 B 0.1642(3) 0.6662(3) 0.9056(3) 0.0288(8) 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 Ir 0.03060(8) 0.02425(8) 0.02508(7) -0.00073(5) 0.00912(5) -0.00285(5) I8 0.02792(12) 0.03320(14) 0.03316(12) -0.00129(10) 0.00236(9) -0.00486(10) I12 0.03350(13) 0.03365(14) 0.03539(13) 0.00475(10) 0.01321(10) 0.00063(10) I7 0.02432(11) 0.02460(12) 0.03275(12) -0.00040(9) 0.00214(9) 0.00120(8) I11 0.03705(15) 0.03375(15) 0.04141(15) -0.00625(11) 0.00497(11) -0.00426(11) I10 0.04461(17) 0.03538(16) 0.05425(18) 0.00097(13) 0.02156(14) 0.00902(12) I9 0.02478(13) 0.0644(2) 0.05092(18) -0.00006(16) 0.00213(12) 0.00573(13) P1 0.0387(6) 0.0348(6) 0.0270(5) -0.0037(4) 0.0125(4) -0.0072(4) P2 0.0344(5) 0.0261(5) 0.0285(4) 0.0004(4) 0.0128(4) -0.0003(4) C2 0.0320(18) 0.0291(19) 0.0278(17) 0.0005(14) 0.0102(14) -0.0004(15) C3 0.044(2) 0.036(2) 0.0308(19) -0.0002(17) 0.0068(17) 0.0032(19) C4 0.036(2) 0.055(3) 0.042(2) -0.018(2) 0.0037(18) 0.001(2) C5 0.040(2) 0.057(3) 0.052(3) -0.020(3) 0.019(2) -0.019(2) C6 0.052(3) 0.040(3) 0.042(2) -0.004(2) 0.018(2) -0.012(2) C7 0.040(2) 0.034(2) 0.0308(18) 0.0032(16) 0.0121(16) -0.0019(17) C8 0.073(4) 0.035(3) 0.056(3) -0.014(2) 0.038(3) -0.014(2) C9 0.040(3) 0.084(5) 0.028(2) -0.004(2) 0.0095(18) -0.011(3) C10 0.045(2) 0.0259(19) 0.0284(17) 0.0018(14) 0.0180(16) 0.0007(16) C11 0.041(2) 0.034(2) 0.042(2) 0.0030(18) 0.0200(19) 0.0017(18) C12 0.054(3) 0.042(3) 0.054(3) 0.011(2) 0.030(2) 0.015(2) C13 0.079(4) 0.028(2) 0.048(3) 0.005(2) 0.035(3) 0.010(2) C14 0.079(4) 0.028(2) 0.045(3) -0.007(2) 0.026(3) -0.007(2) C15 0.052(3) 0.031(2) 0.033(2) -0.0025(17) 0.0106(18) -0.0063(19) C16 0.056(3) 0.032(2) 0.0294(19) -0.0012(17) 0.0115(18) 0.001(2) C17 0.044(3) 0.038(3) 0.055(3) 0.007(2) 0.024(2) 0.001(2) C1 0.044(2) 0.031(2) 0.038(2) 0.0078(17) 0.0145(18) 0.0039(18) B2 0.035(2) 0.028(2) 0.041(2) 0.0048(18) 0.0149(19) -0.0010(18) B3 0.036(2) 0.028(2) 0.033(2) 0.0045(17) 0.0086(17) 0.0018(17) B4 0.041(3) 0.036(3) 0.030(2) 0.0072(19) 0.0080(18) 0.006(2) B5 0.039(3) 0.042(3) 0.038(2) 0.010(2) 0.010(2) 0.011(2) B6 0.039(3) 0.029(2) 0.048(3) 0.004(2) 0.016(2) 0.0025(19) B7 0.0231(18) 0.028(2) 0.0308(19) 0.0031(16) 0.0058(15) -0.0007(15) B8 0.0263(19) 0.031(2) 0.0292(19) 0.0035(17) 0.0047(15) 0.0004(16) B9 0.026(2) 0.036(2) 0.036(2) 0.0032(19) 0.0018(17) 0.0052(17) B10 0.033(2) 0.032(2) 0.035(2) 0.0043(18) 0.0110(18) 0.0052(18) B11 0.0279(19) 0.023(2) 0.037(2) -0.0021(16) 0.0092(16) -0.0003(15) B12 0.0261(19) 0.027(2) 0.034(2) 0.0026(17) 0.0094(16) 0.0024(15) _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 Ir P2 2.2960(10) . ? Ir P1 2.2989(11) . ? Ir I8 2.7654(3) . ? Ir I7 2.7681(3) . ? Ir H1A 1.59(7) . ? Ir H1B 1.63(11) . ? I8 B8 2.171(5) . ? I12 B12 2.149(5) . ? I7 B7 2.179(5) . ? I11 B11 2.167(5) . ? I10 B10 2.159(5) . ? I9 B9 2.169(5) . ? P1 C9 1.810(5) . ? P1 C2 1.814(4) . ? P1 C8 1.822(6) . ? P2 C16 1.816(5) . ? P2 C10 1.817(5) . ? P2 C17 1.824(5) . ? C2 C3 1.392(6) . ? C2 C7 1.399(6) . ? C3 C4 1.379(8) . ? C3 H3 0.9500 . ? C4 C5 1.390(9) . ? C4 H4 0.9500 . ? C5 C6 1.367(8) . ? C5 H5 0.9500 . ? C6 C7 1.389(7) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.398(7) . ? C10 C15 1.399(7) . ? C11 C12 1.383(7) . ? C11 H11 0.9500 . ? C12 C13 1.387(9) . ? C12 H12 0.9500 . ? C13 C14 1.381(9) . ? C13 H13 0.9500 . ? C14 C15 1.399(7) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C1 B3 1.694(7) . ? C1 B4 1.696(8) . ? C1 B5 1.699(7) . ? C1 B2 1.704(7) . ? C1 B6 1.710(8) . ? C1 H1 1.1200 . ? B2 B7 1.760(7) . ? B2 B11 1.784(7) . ? B2 B3 1.788(8) . ? B2 B6 1.792(8) . ? B2 H2 1.1200 . ? B3 B4 1.768(7) . ? B3 B8 1.770(7) . ? B3 B7 1.776(7) . ? B3 H3A 1.1200 . ? B4 B8 1.778(7) . ? B4 B9 1.780(8) . ? B4 B5 1.791(9) . ? B4 H4A 1.1200 . ? B5 B6 1.777(8) . ? B5 B10 1.781(7) . ? B5 B9 1.789(8) . ? B5 H5A 1.1200 . ? B6 B11 1.782(7) . ? B6 B10 1.787(8) . ? B6 H6A 1.1200 . ? B7 B8 1.764(6) . ? B7 B11 1.785(7) . ? B7 B12 1.797(6) . ? B8 B9 1.785(7) . ? B8 B12 1.799(7) . ? B9 B12 1.791(7) . ? B9 B10 1.792(8) . ? B10 B11 1.798(7) . ? B10 B12 1.801(7) . ? B11 B12 1.797(7) . ? 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 P2 Ir P1 158.46(4) . . ? P2 Ir I8 96.66(3) . . ? P1 Ir I8 95.35(3) . . ? P2 Ir I7 98.01(3) . . ? P1 Ir I7 99.43(3) . . ? I8 Ir I7 91.715(9) . . ? P2 Ir H1A 84(2) . . ? P1 Ir H1A 85(2) . . ? I8 Ir H1A 176(3) . . ? I7 Ir H1A 84(3) . . ? P2 Ir H1B 87(4) . . ? P1 Ir H1B 75(3) . . ? I8 Ir H1B 91(4) . . ? I7 Ir H1B 174(3) . . ? H1A Ir H1B 93(4) . . ? B8 I8 Ir 102.37(12) . . ? B7 I7 Ir 102.94(12) . . ? C9 P1 C2 105.4(2) . . ? C9 P1 C8 101.7(3) . . ? C2 P1 C8 100.2(2) . . ? C9 P1 Ir 117.22(18) . . ? C2 P1 Ir 120.44(13) . . ? C8 P1 Ir 108.98(18) . . ? C16 P2 C10 103.5(2) . . ? C16 P2 C17 102.5(3) . . ? C10 P2 C17 103.5(2) . . ? C16 P2 Ir 118.62(18) . . ? C10 P2 Ir 109.72(13) . . ? C17 P2 Ir 117.18(18) . . ? C3 C2 C7 118.6(4) . . ? C3 C2 P1 118.8(3) . . ? C7 C2 P1 122.6(3) . . ? C4 C3 C2 120.8(5) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 119.9(5) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C6 C5 C4 120.1(5) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C5 C6 C7 120.5(5) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C6 C7 C2 120.1(5) . . ? C6 C7 H7 119.9 . . ? C2 C7 H7 119.9 . . ? P1 C8 H8A 109.5 . . ? P1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? P1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? P1 C9 H9A 109.5 . . ? P1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? P1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C15 118.4(4) . . ? C11 C10 P2 120.2(4) . . ? C15 C10 P2 121.3(4) . . ? C12 C11 C10 121.2(5) . . ? C12 C11 H11 119.4 . . ? C10 C11 H11 119.4 . . ? C11 C12 C13 119.9(5) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C14 C13 C12 119.9(5) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C15 120.4(5) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? C14 C15 C10 120.2(5) . . ? C14 C15 H15 119.9 . . ? C10 C15 H15 119.9 . . ? P2 C16 H16A 109.5 . . ? P2 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? P2 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? P2 C17 H17A 109.5 . . ? P2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? P2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? B3 C1 B4 62.9(3) . . ? B3 C1 B5 116.2(4) . . ? B4 C1 B5 63.7(3) . . ? B3 C1 B2 63.5(3) . . ? B4 C1 B2 115.8(4) . . ? B5 C1 B2 115.7(4) . . ? B3 C1 B6 116.4(4) . . ? B4 C1 B6 116.0(4) . . ? B5 C1 B6 62.8(3) . . ? B2 C1 B6 63.3(3) . . ? B3 C1 H1 116.7 . . ? B4 C1 H1 117.0 . . ? B5 C1 H1 116.9 . . ? B2 C1 H1 117.0 . . ? B6 C1 H1 116.9 . . ? C1 B2 B7 103.5(4) . . ? C1 B2 B11 104.0(3) . . ? B7 B2 B11 60.5(3) . . ? C1 B2 B3 58.0(3) . . ? B7 B2 B3 60.1(3) . . ? B11 B2 B3 108.6(3) . . ? C1 B2 B6 58.5(3) . . ? B7 B2 B6 107.9(3) . . ? B11 B2 B6 59.8(3) . . ? B3 B2 B6 107.9(4) . . ? C1 B2 H2 125.8 . . ? B7 B2 H2 122.5 . . ? B11 B2 H2 122.2 . . ? B3 B2 H2 121.4 . . ? B6 B2 H2 121.5 . . ? C1 B3 B4 58.6(3) . . ? C1 B3 B8 104.1(4) . . ? B4 B3 B8 60.3(3) . . ? C1 B3 B7 103.3(3) . . ? B4 B3 B7 107.7(3) . . ? B8 B3 B7 59.7(3) . . ? C1 B3 B2 58.5(3) . . ? B4 B3 B2 108.2(4) . . ? B8 B3 B2 107.4(3) . . ? B7 B3 B2 59.2(3) . . ? C1 B3 H3A 125.4 . . ? B4 B3 H3A 121.1 . . ? B8 B3 H3A 122.5 . . ? B7 B3 H3A 123.2 . . ? B2 B3 H3A 121.7 . . ? C1 B4 B3 58.5(3) . . ? C1 B4 B8 103.7(3) . . ? B3 B4 B8 59.9(3) . . ? C1 B4 B9 104.0(4) . . ? B3 B4 B9 108.4(3) . . ? B8 B4 B9 60.2(3) . . ? C1 B4 B5 58.2(3) . . ? B3 B4 B5 108.1(4) . . ? B8 B4 B5 108.0(4) . . ? B9 B4 B5 60.1(3) . . ? C1 B4 H4A 125.6 . . ? B3 B4 H4A 121.2 . . ? B8 B4 H4A 122.6 . . ? B9 B4 H4A 122.2 . . ? B5 B4 H4A 121.4 . . ? C1 B5 B6 58.9(3) . . ? C1 B5 B10 104.7(4) . . ? B6 B5 B10 60.3(3) . . ? C1 B5 B9 103.6(4) . . ? B6 B5 B9 108.1(4) . . ? B10 B5 B9 60.3(3) . . ? C1 B5 B4 58.1(3) . . ? B6 B5 B4 108.1(4) . . ? B10 B5 B4 108.3(4) . . ? B9 B5 B4 59.7(3) . . ? C1 B5 H5A 125.4 . . ? B6 B5 H5A 121.1 . . ? B10 B5 H5A 122.0 . . ? B9 B5 H5A 122.8 . . ? B4 B5 H5A 121.6 . . ? C1 B6 B5 58.3(3) . . ? C1 B6 B11 103.8(4) . . ? B5 B6 B11 108.2(4) . . ? C1 B6 B10 103.9(4) . . ? B5 B6 B10 60.0(3) . . ? B11 B6 B10 60.5(3) . . ? C1 B6 B2 58.2(3) . . ? B5 B6 B2 107.7(4) . . ? B11 B6 B2 59.9(3) . . ? B10 B6 B2 108.2(4) . . ? C1 B6 H6A 125.7 . . ? B5 B6 H6A 121.5 . . ? B11 B6 H6A 122.3 . . ? B10 B6 H6A 122.2 . . ? B2 B6 H6A 121.6 . . ? B2 B7 B8 109.0(3) . . ? B2 B7 B3 60.7(3) . . ? B8 B7 B3 60.0(3) . . ? B2 B7 B11 60.4(3) . . ? B8 B7 B11 108.8(3) . . ? B3 B7 B11 109.0(3) . . ? B2 B7 B12 109.1(3) . . ? B8 B7 B12 60.7(3) . . ? B3 B7 B12 109.0(3) . . ? B11 B7 B12 60.2(3) . . ? B2 B7 I7 120.8(3) . . ? B8 B7 I7 119.7(3) . . ? B3 B7 I7 118.4(3) . . ? B11 B7 I7 123.9(3) . . ? B12 B7 I7 122.8(3) . . ? B7 B8 B3 60.3(3) . . ? B7 B8 B4 107.8(4) . . ? B3 B8 B4 59.8(3) . . ? B7 B8 B9 108.0(3) . . ? B3 B8 B9 108.1(4) . . ? B4 B8 B9 60.0(3) . . ? B7 B8 B12 60.6(3) . . ? B3 B8 B12 109.2(3) . . ? B4 B8 B12 108.4(4) . . ? B9 B8 B12 60.0(3) . . ? B7 B8 I8 121.2(3) . . ? B3 B8 I8 120.9(3) . . ? B4 B8 I8 122.1(3) . . ? B9 B8 I8 122.4(3) . . ? B12 B8 I8 121.2(3) . . ? B4 B9 B8 59.8(3) . . ? B4 B9 B5 60.2(3) . . ? B8 B9 B5 107.8(4) . . ? B4 B9 B12 108.6(3) . . ? B8 B9 B12 60.4(3) . . ? B5 B9 B12 108.1(4) . . ? B4 B9 B10 108.3(4) . . ? B8 B9 B10 108.3(3) . . ? B5 B9 B10 59.7(3) . . ? B12 B9 B10 60.3(3) . . ? B4 B9 I9 120.4(3) . . ? B8 B9 I9 121.6(3) . . ? B5 B9 I9 121.4(3) . . ? B12 B9 I9 122.3(3) . . ? B10 B9 I9 122.4(3) . . ? B5 B10 B6 59.7(3) . . ? B5 B10 B9 60.1(3) . . ? B6 B10 B9 107.5(4) . . ? B5 B10 B11 107.3(3) . . ? B6 B10 B11 59.6(3) . . ? B9 B10 B11 107.2(3) . . ? B5 B10 B12 108.0(4) . . ? B6 B10 B12 107.8(3) . . ? B9 B10 B12 59.8(3) . . ? B11 B10 B12 59.9(3) . . ? B5 B10 I10 120.8(3) . . ? B6 B10 I10 121.1(3) . . ? B9 B10 I10 122.3(3) . . ? B11 B10 I10 122.8(3) . . ? B12 B10 I10 122.9(3) . . ? B6 B11 B2 60.3(3) . . ? B6 B11 B7 107.3(3) . . ? B2 B11 B7 59.1(3) . . ? B6 B11 B12 108.2(3) . . ? B2 B11 B12 108.0(3) . . ? B7 B11 B12 60.2(3) . . ? B6 B11 B10 59.9(3) . . ? B2 B11 B10 108.1(3) . . ? B7 B11 B10 107.7(3) . . ? B12 B11 B10 60.1(3) . . ? B6 B11 I11 122.1(3) . . ? B2 B11 I11 121.8(3) . . ? B7 B11 I11 122.0(3) . . ? B12 B11 I11 121.2(3) . . ? B10 B11 I11 121.9(3) . . ? B9 B12 B11 107.3(3) . . ? B9 B12 B7 106.2(3) . . ? B11 B12 B7 59.6(3) . . ? B9 B12 B8 59.6(3) . . ? B11 B12 B8 106.8(3) . . ? B7 B12 B8 58.7(3) . . ? B9 B12 B10 59.9(3) . . ? B11 B12 B10 60.0(3) . . ? B7 B12 B10 107.0(3) . . ? B8 B12 B10 107.3(3) . . ? B9 B12 I12 122.5(3) . . ? B11 B12 I12 122.2(3) . . ? B7 B12 I12 122.5(3) . . ? B8 B12 I12 122.1(3) . . ? B10 B12 I12 122.4(3) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 30.49 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.935 _refine_diff_density_min -1.699 _refine_diff_density_rms 0.197 #===END #===END data_h05asw11 _database_code_depnum_ccdc_archive 'CCDC 618592' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 4d _chemical_melting_point ? _chemical_formula_moiety 'C72 H66 P4 Ir2 +, B C32 H12 F24 -,0.5(C5 H12),1.5(C H Cl2)' _chemical_formula_sum 'C108 H85.50 B Cl3 F24 Ir2 P4' _chemical_formula_weight 2464.70 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.09500(10) _cell_length_b 18.4279(2) _cell_length_c 22.3514(2) _cell_angle_alpha 67.9040(10) _cell_angle_beta 81.9270(10) _cell_angle_gamma 80.1590(10) _cell_volume 5281.57(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 123390 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 30.034 _exptl_crystal_description plate _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.550 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2439 _exptl_absorpt_coefficient_mu 2.742 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4138 _exptl_absorpt_correction_T_max 0.7027 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Nonius Kappa CCD' _diffrn_measurement_method '403 1.3 degree images with \f and \w scans' _diffrn_standards_number 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 92749 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 4.53 _diffrn_reflns_theta_max 30.08 _reflns_number_total 30487 _reflns_number_gt 24274 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius program suite version 1.9 (1997)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119. ; _computing_structure_refinement ; SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick, Institut f. Anorg. Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998. ; _computing_molecular_graphics 'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material 'SHELX97-2, G. M. Sheldrick' _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^)+(0.0625P)^2^+13.7047P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30487 _refine_ls_number_parameters 1384 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0610 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.1278 _refine_ls_wR_factor_gt 0.1158 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.468757(10) 0.252329(8) 0.196698(7) 0.02414(4) Uani 1 1 d . . . Ir2 Ir 0.528879(10) 0.306297(8) 0.270216(7) 0.02271(4) Uani 1 1 d . . . H1A H 0.553(3) 0.215(3) 0.253(2) 0.028(12) Uiso 1 1 d . . . H1B H 0.420(4) 0.288(3) 0.268(3) 0.043(15) Uiso 1 1 d . . . H1C H 0.518(4) 0.340(3) 0.180(3) 0.043(15) Uiso 1 1 d . . . H100 H 0.533(4) 0.232(3) 0.138(2) 0.032(12) Uiso 1 1 d . . . H200 H 0.483(4) 0.391(3) 0.273(3) 0.047(15) Uiso 1 1 d . . . P2 P 0.42882(8) 0.12992(6) 0.22115(5) 0.0271(2) Uani 1 1 d . . . P1 P 0.35502(8) 0.32281(6) 0.12600(5) 0.0277(2) Uani 1 1 d . . . P4 P 0.50611(7) 0.26878(6) 0.37955(5) 0.02429(18) Uani 1 1 d . . . P3 P 0.68374(7) 0.33576(6) 0.25476(5) 0.02531(19) Uani 1 1 d . . . C1 C 0.3526(4) 0.4281(3) 0.1116(2) 0.0353(9) Uani 1 1 d . . . C2 C 0.4363(4) 0.4620(3) 0.0837(2) 0.0399(10) Uani 1 1 d . . . H2 H 0.4909 0.4311 0.0713 0.048 Uiso 1 1 calc R . . C3 C 0.4415(5) 0.5405(3) 0.0735(3) 0.0489(13) Uani 1 1 d . . . H3 H 0.4996 0.5628 0.0549 0.059 Uiso 1 1 calc R . . C4 C 0.3614(6) 0.5859(3) 0.0905(3) 0.0639(17) Uani 1 1 d . . . H4 H 0.3644 0.6395 0.0840 0.077 Uiso 1 1 calc R . . C5 C 0.2772(6) 0.5531(4) 0.1171(3) 0.0677(18) Uani 1 1 d . . . H5 H 0.2221 0.5846 0.1284 0.081 Uiso 1 1 calc R . . C6 C 0.2722(5) 0.4749(3) 0.1274(3) 0.0521(13) Uani 1 1 d . . . H6 H 0.2136 0.4531 0.1453 0.063 Uiso 1 1 calc R . . C7 C 0.3698(3) 0.3236(3) 0.04345(19) 0.0319(9) Uani 1 1 d . . . C8 C 0.3102(4) 0.3803(3) -0.0024(2) 0.0415(11) Uani 1 1 d . . . H8 H 0.2640 0.4175 0.0097 0.050 Uiso 1 1 calc R . . C10 C 0.3854(5) 0.3282(4) -0.0840(2) 0.0538(14) Uani 1 1 d . . . H10 H 0.3901 0.3291 -0.1271 0.065 Uiso 1 1 calc R . . C11 C 0.4454(5) 0.2724(3) -0.0388(2) 0.0498(13) Uani 1 1 d . . . H11 H 0.4918 0.2356 -0.0512 0.060 Uiso 1 1 calc R . . C12 C 0.4369(4) 0.2711(3) 0.0244(2) 0.0391(10) Uani 1 1 d . . . H12 H 0.4782 0.2333 0.0549 0.047 Uiso 1 1 calc R . . C13 C 0.2310(3) 0.3036(2) 0.1565(2) 0.0311(8) Uani 1 1 d . . . C14 C 0.1656(3) 0.2922(3) 0.1201(3) 0.0407(10) Uani 1 1 d . . . H14 H 0.1848 0.2949 0.0769 0.049 Uiso 1 1 calc R . . C15 C 0.0730(4) 0.2770(4) 0.1469(3) 0.0503(13) Uani 1 1 d . . . H15 H 0.0289 0.2694 0.1219 0.060 Uiso 1 1 calc R . . C16 C 0.0441(4) 0.2727(4) 0.2101(3) 0.0516(13) Uani 1 1 d . . . H16 H -0.0191 0.2614 0.2285 0.062 Uiso 1 1 calc R . . C17 C 0.1075(4) 0.2848(3) 0.2456(3) 0.0469(12) Uani 1 1 d . . . H17 H 0.0873 0.2835 0.2883 0.056 Uiso 1 1 calc R . . C18 C 0.2012(3) 0.2991(3) 0.2195(2) 0.0391(10) Uani 1 1 d . . . H18 H 0.2451 0.3058 0.2451 0.047 Uiso 1 1 calc R . . C19 C 0.3287(3) 0.1035(2) 0.28406(19) 0.0270(7) Uani 1 1 d . . . C20 C 0.3102(3) 0.1415(2) 0.3288(2) 0.0310(8) Uani 1 1 d . . . H20 H 0.3490 0.1804 0.3259 0.037 Uiso 1 1 calc R . . C21 C 0.2355(3) 0.1230(3) 0.3779(2) 0.0379(10) Uani 1 1 d . . . H21 H 0.2225 0.1499 0.4075 0.045 Uiso 1 1 calc R . . C22 C 0.1801(3) 0.0651(3) 0.3832(2) 0.0428(11) Uani 1 1 d . . . H22 H 0.1291 0.0523 0.4165 0.051 Uiso 1 1 calc R . . C23 C 0.1993(4) 0.0261(3) 0.3399(3) 0.0453(12) Uani 1 1 d . . . H23 H 0.1619 -0.0140 0.3441 0.054 Uiso 1 1 calc R . . C24 C 0.2728(3) 0.0451(3) 0.2904(2) 0.0385(10) Uani 1 1 d . . . H24 H 0.2850 0.0181 0.2607 0.046 Uiso 1 1 calc R . . C25 C 0.3989(4) 0.1030(3) 0.1561(2) 0.0374(10) Uani 1 1 d . . . C26 C 0.3051(4) 0.1196(3) 0.1375(2) 0.0402(10) Uani 1 1 d . . . H26 H 0.2550 0.1424 0.1607 0.048 Uiso 1 1 calc R . . C27 C 0.2839(5) 0.1032(3) 0.0851(3) 0.0558(15) Uani 1 1 d . . . H27 H 0.2196 0.1145 0.0729 0.067 Uiso 1 1 calc R . . C28 C 0.3562(6) 0.0708(4) 0.0513(3) 0.070(2) Uani 1 1 d . . . H28 H 0.3419 0.0603 0.0152 0.084 Uiso 1 1 calc R . . C29 C 0.4510(6) 0.0529(4) 0.0697(3) 0.0662(18) Uani 1 1 d . . . H29 H 0.5009 0.0299 0.0466 0.079 Uiso 1 1 calc R . . C30 C 0.4712(5) 0.0690(3) 0.1217(3) 0.0496(13) Uani 1 1 d . . . H30 H 0.5353 0.0567 0.1343 0.060 Uiso 1 1 calc R . . C31 C 0.5306(3) 0.0543(3) 0.2551(2) 0.0321(8) Uani 1 1 d . . . C32 C 0.5142(4) -0.0194(3) 0.3003(2) 0.0374(10) Uani 1 1 d . . . H32 H 0.4498 -0.0307 0.3146 0.045 Uiso 1 1 calc R . . C33 C 0.5907(4) -0.0768(3) 0.3249(3) 0.0472(12) Uani 1 1 d . . . H33 H 0.5789 -0.1269 0.3562 0.057 Uiso 1 1 calc R . . C34 C 0.6850(4) -0.0604(4) 0.3034(3) 0.0518(14) Uani 1 1 d . . . H34 H 0.7378 -0.0993 0.3204 0.062 Uiso 1 1 calc R . . C35 C 0.7020(4) 0.0116(4) 0.2579(3) 0.0523(13) Uani 1 1 d . . . H35 H 0.7665 0.0221 0.2428 0.063 Uiso 1 1 calc R . . C36 C 0.6245(3) 0.0696(3) 0.2336(3) 0.0428(11) Uani 1 1 d . . . H36 H 0.6365 0.1197 0.2023 0.051 Uiso 1 1 calc R . . C37 C 0.7316(3) 0.3346(2) 0.1746(2) 0.0288(8) Uani 1 1 d . . . C38 C 0.7899(3) 0.2702(3) 0.1657(2) 0.0348(9) Uani 1 1 d . . . H38 H 0.8132 0.2270 0.2021 0.042 Uiso 1 1 calc R . . C39 C 0.8144(4) 0.2687(3) 0.1034(2) 0.0453(12) Uani 1 1 d . . . H39 H 0.8546 0.2246 0.0975 0.054 Uiso 1 1 calc R . . C40 C 0.7800(4) 0.3316(3) 0.0503(2) 0.0457(12) Uani 1 1 d . . . H40 H 0.7962 0.3304 0.0079 0.055 Uiso 1 1 calc R . . C41 C 0.7221(4) 0.3963(3) 0.0589(2) 0.0399(10) Uani 1 1 d . . . H41 H 0.6993 0.4395 0.0223 0.048 Uiso 1 1 calc R . . C42 C 0.6972(3) 0.3983(3) 0.1204(2) 0.0351(9) Uani 1 1 d . . . H42 H 0.6570 0.4426 0.1260 0.042 Uiso 1 1 calc R . . C43 C 0.7064(3) 0.4328(2) 0.2492(2) 0.0316(8) Uani 1 1 d . . . C44 C 0.7932(4) 0.4609(3) 0.2175(2) 0.0398(10) Uani 1 1 d . . . H44 H 0.8398 0.4293 0.1995 0.048 Uiso 1 1 calc R . . C45 C 0.8113(5) 0.5354(3) 0.2122(3) 0.0519(14) Uani 1 1 d . . . H45 H 0.8701 0.5545 0.1908 0.062 Uiso 1 1 calc R . . C46 C 0.7428(5) 0.5812(3) 0.2384(3) 0.0521(14) Uani 1 1 d . . . H46 H 0.7546 0.6319 0.2350 0.063 Uiso 1 1 calc R . . C47 C 0.6579(5) 0.5533(3) 0.2694(3) 0.0514(14) Uani 1 1 d . . . H47 H 0.6114 0.5850 0.2873 0.062 Uiso 1 1 calc R . . C48 C 0.6388(4) 0.4800(3) 0.2748(2) 0.0386(10) Uani 1 1 d . . . H48 H 0.5794 0.4618 0.2961 0.046 Uiso 1 1 calc R . . C49 C 0.7699(3) 0.2645(2) 0.30931(19) 0.0278(8) Uani 1 1 d . . . C50 C 0.8401(3) 0.2874(3) 0.3344(2) 0.0339(9) Uani 1 1 d . . . H50 H 0.8471 0.3417 0.3216 0.041 Uiso 1 1 calc R . . C51 C 0.8998(3) 0.2300(3) 0.3785(2) 0.0419(11) Uani 1 1 d . . . H51 H 0.9477 0.2453 0.3957 0.050 Uiso 1 1 calc R . . C52 C 0.8901(3) 0.1514(3) 0.3974(2) 0.0448(12) Uani 1 1 d . . . H52 H 0.9309 0.1128 0.4277 0.054 Uiso 1 1 calc R . . C53 C 0.8211(3) 0.1279(3) 0.3724(2) 0.0399(10) Uani 1 1 d . . . H53 H 0.8148 0.0735 0.3853 0.048 Uiso 1 1 calc R . . C54 C 0.7611(3) 0.1848(3) 0.3283(2) 0.0318(8) Uani 1 1 d . . . H54 H 0.7137 0.1690 0.3110 0.038 Uiso 1 1 calc R . . C55 C 0.5482(3) 0.3307(2) 0.41442(19) 0.0290(8) Uani 1 1 d . . . C56 C 0.6436(3) 0.3178(3) 0.4297(2) 0.0336(9) Uani 1 1 d . . . H56 H 0.6852 0.2726 0.4269 0.040 Uiso 1 1 calc R . . C57 C 0.6780(4) 0.3719(3) 0.4492(2) 0.0413(11) Uani 1 1 d . . . H57 H 0.7431 0.3634 0.4594 0.050 Uiso 1 1 calc R . . C58 C 0.6179(4) 0.4369(3) 0.4535(3) 0.0460(12) Uani 1 1 d . . . H58 H 0.6421 0.4736 0.4662 0.055 Uiso 1 1 calc R . . C59 C 0.5233(4) 0.4496(3) 0.4397(2) 0.0414(11) Uani 1 1 d . . . H59 H 0.4820 0.4945 0.4433 0.050 Uiso 1 1 calc R . . C60 C 0.4874(3) 0.3963(3) 0.4202(2) 0.0336(9) Uani 1 1 d . . . H60 H 0.4218 0.4048 0.4110 0.040 Uiso 1 1 calc R . . C61 C 0.5548(3) 0.1673(2) 0.42617(18) 0.0261(7) Uani 1 1 d . . . C62 C 0.5859(3) 0.1450(3) 0.4878(2) 0.0316(8) Uani 1 1 d . . . H62 H 0.5814 0.1833 0.5074 0.038 Uiso 1 1 calc R . . C63 C 0.6233(3) 0.0674(3) 0.5209(2) 0.0366(9) Uani 1 1 d . . . H63 H 0.6452 0.0529 0.5627 0.044 Uiso 1 1 calc R . . C64 C 0.6287(3) 0.0108(3) 0.4928(2) 0.0357(9) Uani 1 1 d . . . H64 H 0.6548 -0.0423 0.5151 0.043 Uiso 1 1 calc R . . C65 C 0.5958(3) 0.0320(3) 0.4322(2) 0.0337(9) Uani 1 1 d . . . H65 H 0.5979 -0.0067 0.4133 0.040 Uiso 1 1 calc R . . C66 C 0.5596(3) 0.1103(3) 0.3989(2) 0.0308(8) Uani 1 1 d . . . H66 H 0.5379 0.1248 0.3571 0.037 Uiso 1 1 calc R . . C67 C 0.3776(3) 0.2730(3) 0.4083(2) 0.0296(8) Uani 1 1 d . . . C68 C 0.3492(3) 0.2274(3) 0.4725(2) 0.0375(10) Uani 1 1 d . . . H68 H 0.3952 0.1904 0.4997 0.045 Uiso 1 1 calc R . . C69 C 0.2523(4) 0.2372(3) 0.4959(3) 0.0482(12) Uani 1 1 d . . . H69 H 0.2327 0.2068 0.5394 0.058 Uiso 1 1 calc R . . C70 C 0.1849(4) 0.2906(4) 0.4565(3) 0.0517(13) Uani 1 1 d . . . H70 H 0.1196 0.2977 0.4732 0.062 Uiso 1 1 calc R . . C71 C 0.2120(4) 0.3335(3) 0.3930(3) 0.0482(12) Uani 1 1 d . . . H71 H 0.1650 0.3680 0.3653 0.058 Uiso 1 1 calc R . . C72 C 0.3089(3) 0.3262(3) 0.3694(2) 0.0370(9) Uani 1 1 d . . . H72 H 0.3279 0.3579 0.3262 0.044 Uiso 1 1 calc R . . B B 0.9421(6) -0.2466(4) 0.2730(4) 0.0537(16) Uani 1 1 d . . . C81 C 0.9597(4) -0.1692(3) 0.2896(3) 0.0444(11) Uani 1 1 d . A . C82 C 0.9555(4) -0.1710(3) 0.3531(3) 0.0435(11) Uani 1 1 d . . . H82 H 0.9477 -0.2193 0.3882 0.052 Uiso 1 1 calc R . . C83 C 0.9624(3) -0.1040(3) 0.3663(3) 0.0416(11) Uani 1 1 d . . . C84 C 0.9540(4) -0.1074(4) 0.4349(3) 0.0529(13) Uani 1 1 d . . . C85 C 0.9734(3) -0.0320(3) 0.3171(3) 0.0407(11) Uani 1 1 d . . . H85 H 0.9777 0.0134 0.3266 0.049 Uiso 1 1 calc R . . C86 C 0.9778(3) -0.0281(3) 0.2533(3) 0.0406(10) Uani 1 1 d . A . C87 C 0.9927(4) 0.0479(4) 0.1996(3) 0.0520(13) Uani 1 1 d . . . C88 C 0.9713(4) -0.0946(3) 0.2400(3) 0.0419(10) Uani 1 1 d . . . H88 H 0.9747 -0.0902 0.1960 0.050 Uiso 1 1 calc R A . C9 C 0.3197(5) 0.3814(3) -0.0656(3) 0.0525(14) Uani 1 1 d . . . H9 H 0.2797 0.4198 -0.0966 0.063 Uiso 1 1 calc R . . C91 C 0.8225(4) -0.2421(3) 0.2754(3) 0.0482(12) Uani 1 1 d . . . C92 C 0.7718(5) -0.1965(3) 0.2221(3) 0.0528(13) Uani 1 1 d . . . H92 H 0.8061 -0.1664 0.1834 0.063 Uiso 1 1 calc R . . C93 C 0.6697(5) -0.1934(4) 0.2237(3) 0.0538(13) Uani 1 1 d . . . C94 C 0.6241(7) -0.1471(6) 0.1649(5) 0.092(3) Uani 1 1 d . . . C95 C 0.6190(5) -0.2360(4) 0.2794(3) 0.0535(13) Uani 1 1 d . . . H95 H 0.5514 -0.2356 0.2805 0.064 Uiso 1 1 calc R . . C96 C 0.6678(4) -0.2795(3) 0.3342(3) 0.0487(12) Uani 1 1 d . . . C97 C 0.6102(5) -0.3215(4) 0.3951(3) 0.0577(14) Uani 1 1 d . . . C98 C 0.7680(4) -0.2817(3) 0.3321(3) 0.0477(12) Uani 1 1 d . . . H98 H 0.7999 -0.3111 0.3704 0.057 Uiso 1 1 calc R . . C101 C 0.9916(6) -0.2403(4) 0.2019(4) 0.0661(18) Uani 1 1 d . . . C102 C 0.9588(5) -0.2605(3) 0.1559(3) 0.0542(14) Uani 1 1 d . . . H102 H 0.8972 -0.2786 0.1658 0.065 Uiso 1 1 calc R . . C103 C 1.0055(6) -0.2572(5) 0.0975(4) 0.079(2) Uani 1 1 d . . . C104 C 0.9564(7) -0.2757(6) 0.0507(5) 0.096(3) Uani 1 1 d . . . C105 C 1.0958(7) -0.2330(5) 0.0800(5) 0.092(3) Uani 1 1 d . . . H105 H 1.1283 -0.2286 0.0388 0.110 Uiso 1 1 calc R . . C106 C 1.1391(6) -0.2148(6) 0.1258(5) 0.090(3) Uani 1 1 d . . . C107 C 1.2315(9) -0.1885(11) 0.1064(9) 0.144(5) Uani 1 1 d . . . C108 C 1.0899(6) -0.2183(5) 0.1845(4) 0.078(2) Uani 1 1 d . . . H108 H 1.1202 -0.2062 0.2143 0.094 Uiso 1 1 calc R . . C111 C 0.9835(5) -0.3315(4) 0.3241(3) 0.0535(13) Uani 1 1 d . . . C112 C 1.0631(5) -0.3445(4) 0.3627(4) 0.0678(18) Uani 1 1 d . . . H112 H 1.0905 -0.3000 0.3611 0.081 Uiso 1 1 calc R . . C113 C 1.1015(5) -0.4196(5) 0.4023(4) 0.073(2) Uani 1 1 d . . . C114 C 1.1853(9) -0.4278(7) 0.4376(6) 0.112(4) Uani 1 1 d . . . C115 C 1.0647(5) -0.4856(4) 0.4060(4) 0.0687(18) Uani 1 1 d . . . H115 H 1.0899 -0.5367 0.4336 0.082 Uiso 1 1 calc R . . C116 C 0.9898(4) -0.4758(4) 0.3684(4) 0.0583(15) Uani 1 1 d . . . C117 C 0.9500(4) -0.5463(4) 0.3692(4) 0.0615(17) Uani 1 1 d . . . C118 C 0.9536(4) -0.4003(3) 0.3277(3) 0.0469(12) Uani 1 1 d . . . H118 H 0.9051 -0.3963 0.3007 0.056 Uiso 1 1 calc R . . F1 F 0.9821(3) -0.1791(2) 0.47661(18) 0.0682(10) Uani 1 1 d . . . F2 F 0.8628(3) -0.0856(2) 0.45549(19) 0.0687(10) Uani 1 1 d . . . F3 F 1.0075(3) -0.0575(3) 0.44223(18) 0.0737(12) Uani 1 1 d . . . F4 F 0.9686(12) 0.1090(6) 0.2183(6) 0.078(4) Uani 0.50 1 d P A 1 F5 F 0.9343(11) 0.0628(6) 0.1523(5) 0.070(3) Uani 0.50 1 d P A 1 F6 F 1.0768(8) 0.0519(7) 0.1729(8) 0.085(4) Uani 0.50 1 d P A 1 F4A F 1.0696(15) 0.0761(10) 0.2050(9) 0.134(7) Uani 0.50 1 d P A 2 F5A F 0.9292(15) 0.1051(12) 0.1952(13) 0.213(16) Uani 0.50 1 d P A 2 F6A F 1.023(2) 0.0414(9) 0.1415(6) 0.161(9) Uani 0.50 1 d P A 2 F7 F 0.6510(5) -0.0744(3) 0.1335(3) 0.118(2) Uani 1 1 d . . . F8 F 0.5290(5) -0.1374(8) 0.1734(4) 0.268(8) Uani 1 1 d . . . F9 F 0.6426(6) -0.1704(5) 0.1167(3) 0.150(3) Uani 1 1 d . . . F10 F 0.5586(3) -0.2704(2) 0.4221(2) 0.0730(11) Uani 1 1 d . . . F11 F 0.6664(3) -0.3723(3) 0.4425(2) 0.0887(14) Uani 1 1 d . . . F12 F 0.5459(4) -0.3602(3) 0.3869(2) 0.0870(14) Uani 1 1 d . . . F13 F 0.8759(6) -0.2943(8) 0.0657(4) 0.205(5) Uani 1 1 d . . . F14 F 0.9760(9) -0.2307(7) -0.0077(4) 0.213(6) Uani 1 1 d . . . F15 F 0.9945(12) -0.3403(8) 0.0482(9) 0.294(8) Uani 1 1 d . . . F16 F 1.2950(8) -0.2385(11) 0.1513(9) 0.272(8) Uani 1 1 d . . . F17 F 1.2805(6) -0.1985(7) 0.0587(5) 0.190(4) Uani 1 1 d . . . F18 F 1.2424(6) -0.1214(6) 0.1078(7) 0.240(7) Uani 1 1 d . . . F19 F 1.2176(10) -0.3669(5) 0.4318(8) 0.290(9) Uani 1 1 d . . . F20 F 1.2617(6) -0.4665(8) 0.4208(6) 0.226(6) Uani 1 1 d . . . F21 F 1.1674(7) -0.4692(11) 0.4991(4) 0.273(8) Uani 1 1 d . . . F22 F 0.9899(3) -0.5647(3) 0.3173(3) 0.0926(15) Uani 1 1 d . . . F23 F 0.9689(4) -0.6101(3) 0.4212(4) 0.124(2) Uani 1 1 d . . . F24 F 0.8550(3) -0.5357(2) 0.3653(2) 0.0759(11) Uani 1 1 d . . . C80 C 1.3657(13) -0.4514(11) 0.2610(7) 0.093(6) Uani 0.50 1 d P . . H80A H 1.3961 -0.5053 0.2856 0.112 Uiso 0.50 1 calc PR . . H80B H 1.3885 -0.4394 0.2148 0.112 Uiso 0.50 1 calc PR . . Cl1 Cl 1.2354(6) -0.4513(5) 0.2699(3) 0.158(3) Uani 0.50 1 d P . . Cl2 Cl 1.4052(7) -0.3847(7) 0.2872(7) 0.207(5) Uani 0.50 1 d P . . C90 C 0.6801(14) 0.1961(16) 0.6187(8) 0.058(6) Uiso 0.25 1 d PD B 1 H90A H 0.6422 0.2486 0.5995 0.070 Uiso 0.25 1 calc PR B 1 H90B H 0.6429 0.1563 0.6164 0.070 Uiso 0.25 1 calc PR B 1 Cl3 Cl 0.7889(3) 0.1937(3) 0.5702(3) 0.0448(11) Uani 0.25 1 d PD B 1 Cl4 Cl 0.6884(14) 0.1789(7) 0.6990(6) 0.136(5) Uani 0.25 1 d PD B 1 C100 C 0.6661(8) 0.1376(17) 0.7378(9) 0.26(6) Uani 0.25 1 d PD C 2 H10A H 0.6454 0.0844 0.7590 0.317 Uiso 0.25 1 calc PR C 2 H10B H 0.6399 0.1704 0.7642 0.317 Uiso 0.25 1 calc PR C 2 Cl5 Cl 0.7940(5) 0.1336(5) 0.7212(5) 0.090(3) Uani 0.25 1 d PD C 2 Cl6 Cl 0.6353(5) 0.1834(6) 0.6567(8) 0.110(4) Uani 0.25 1 d PD C 2 C110 C 0.9696(10) 0.5080(10) -0.0220(6) 0.097(7) Uani 0.50 1 d PD . . H11A H 0.9404 0.4687 -0.0315 0.116 Uiso 0.50 1 calc PR . . H11B H 0.9275 0.5586 -0.0402 0.116 Uiso 0.50 1 calc PR . . Cl7 Cl 0.9456(7) 0.4821(4) 0.0634(4) 0.352(6) Uani 1 1 d D . . C120 C 0.181(6) -0.021(6) 0.937(2) 0.43(7) Uani 0.50 1 d P . . H12A H 0.2346 0.0060 0.9102 0.652 Uiso 0.50 1 calc PR . . H12B H 0.1448 -0.0372 0.9110 0.652 Uiso 0.50 1 calc PR . . H12C H 0.2055 -0.0670 0.9732 0.652 Uiso 0.50 1 calc PR . . C121 C 0.122(4) 0.0288(19) 0.9606(17) 0.31(2) Uani 1 1 d . . . H12D H 0.1155 0.0794 0.9233 0.378 Uiso 1 1 calc R . . H12E H 0.1605 0.0374 0.9906 0.378 Uiso 1 1 calc R . . C122 C 0.0280(18) 0.0229(17) 0.9928(14) 0.259(15) Uani 1 1 d . . . H12F H 0.0354 0.0279 1.0344 0.311 Uiso 1 1 calc R . . H12G H -0.0096 0.0733 0.9677 0.311 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.02603(8) 0.02498(8) 0.02145(7) -0.00707(5) -0.00076(5) -0.00748(5) Ir2 0.02457(7) 0.02111(7) 0.02180(7) -0.00605(5) -0.00158(5) -0.00549(5) P2 0.0278(5) 0.0265(5) 0.0288(5) -0.0104(4) -0.0036(4) -0.0060(4) P1 0.0305(5) 0.0262(5) 0.0258(5) -0.0072(4) -0.0034(4) -0.0061(4) P4 0.0247(4) 0.0249(5) 0.0235(4) -0.0090(4) 0.0004(4) -0.0050(4) P3 0.0266(5) 0.0248(5) 0.0242(4) -0.0068(4) -0.0013(4) -0.0079(4) C1 0.044(2) 0.029(2) 0.032(2) -0.0083(16) -0.0059(18) -0.0082(18) C2 0.049(3) 0.032(2) 0.035(2) -0.0034(18) -0.011(2) -0.011(2) C3 0.068(4) 0.032(2) 0.044(3) -0.002(2) -0.016(2) -0.020(2) C4 0.099(5) 0.033(3) 0.062(4) -0.018(3) -0.002(3) -0.018(3) C5 0.096(5) 0.038(3) 0.070(4) -0.026(3) 0.012(4) -0.008(3) C6 0.062(3) 0.038(3) 0.053(3) -0.016(2) 0.006(3) -0.008(2) C7 0.039(2) 0.035(2) 0.0234(18) -0.0074(15) -0.0068(16) -0.0105(18) C8 0.052(3) 0.036(2) 0.035(2) -0.0066(18) -0.013(2) -0.011(2) C10 0.084(4) 0.053(3) 0.029(2) -0.013(2) -0.008(2) -0.024(3) C11 0.072(4) 0.052(3) 0.033(2) -0.022(2) 0.001(2) -0.015(3) C12 0.052(3) 0.039(2) 0.028(2) -0.0118(18) -0.0038(19) -0.011(2) C13 0.0283(19) 0.0268(19) 0.035(2) -0.0082(16) -0.0030(16) -0.0034(15) C14 0.033(2) 0.050(3) 0.046(3) -0.022(2) -0.0041(19) -0.007(2) C15 0.031(2) 0.063(3) 0.068(4) -0.035(3) -0.002(2) -0.011(2) C16 0.032(2) 0.062(3) 0.062(3) -0.024(3) 0.004(2) -0.012(2) C17 0.035(2) 0.055(3) 0.047(3) -0.016(2) 0.005(2) -0.009(2) C18 0.033(2) 0.046(3) 0.036(2) -0.0106(19) -0.0041(18) -0.0073(19) C19 0.0255(18) 0.0233(17) 0.0301(19) -0.0048(14) -0.0045(15) -0.0066(14) C20 0.030(2) 0.0254(19) 0.033(2) -0.0047(15) -0.0007(16) -0.0069(15) C21 0.033(2) 0.039(2) 0.034(2) -0.0050(18) 0.0016(17) -0.0066(18) C22 0.028(2) 0.049(3) 0.042(3) -0.003(2) -0.0006(18) -0.0105(19) C23 0.033(2) 0.046(3) 0.052(3) -0.004(2) -0.006(2) -0.021(2) C24 0.034(2) 0.038(2) 0.044(3) -0.0115(19) -0.0073(19) -0.0130(19) C25 0.052(3) 0.031(2) 0.033(2) -0.0135(17) -0.0089(19) -0.0070(19) C26 0.047(3) 0.034(2) 0.044(3) -0.0140(19) -0.015(2) -0.007(2) C27 0.074(4) 0.048(3) 0.057(3) -0.024(3) -0.031(3) -0.006(3) C28 0.101(5) 0.068(4) 0.060(4) -0.036(3) -0.038(4) 0.001(4) C29 0.091(5) 0.065(4) 0.058(4) -0.043(3) -0.016(3) 0.008(4) C30 0.060(3) 0.050(3) 0.046(3) -0.028(2) -0.010(2) 0.003(3) C31 0.035(2) 0.033(2) 0.034(2) -0.0168(17) -0.0056(17) -0.0039(17) C32 0.043(2) 0.032(2) 0.038(2) -0.0150(18) -0.0084(19) -0.0006(19) C33 0.065(3) 0.035(2) 0.041(3) -0.018(2) -0.015(2) 0.012(2) C34 0.051(3) 0.055(3) 0.060(3) -0.038(3) -0.022(3) 0.020(3) C35 0.036(3) 0.056(3) 0.071(4) -0.034(3) -0.007(2) 0.005(2) C36 0.032(2) 0.042(3) 0.059(3) -0.025(2) -0.002(2) -0.0031(19) C37 0.0247(18) 0.032(2) 0.0286(19) -0.0080(15) 0.0004(15) -0.0098(15) C38 0.030(2) 0.039(2) 0.032(2) -0.0115(18) -0.0038(16) 0.0001(17) C39 0.042(3) 0.055(3) 0.037(2) -0.019(2) -0.002(2) 0.005(2) C40 0.046(3) 0.057(3) 0.030(2) -0.016(2) 0.0026(19) 0.001(2) C41 0.042(2) 0.046(3) 0.026(2) -0.0065(18) 0.0006(18) -0.006(2) C42 0.037(2) 0.036(2) 0.029(2) -0.0093(17) 0.0022(17) -0.0078(18) C43 0.042(2) 0.029(2) 0.0251(18) -0.0067(15) -0.0051(16) -0.0140(17) C44 0.045(3) 0.041(2) 0.034(2) -0.0066(18) -0.0063(19) -0.022(2) C45 0.065(3) 0.048(3) 0.042(3) -0.001(2) -0.011(2) -0.038(3) C46 0.084(4) 0.035(2) 0.044(3) -0.009(2) -0.015(3) -0.029(3) C47 0.091(4) 0.030(2) 0.038(3) -0.0133(19) -0.008(3) -0.019(3) C48 0.055(3) 0.030(2) 0.033(2) -0.0116(17) -0.002(2) -0.014(2) C49 0.0237(18) 0.033(2) 0.0243(18) -0.0069(15) -0.0009(14) -0.0063(15) C50 0.029(2) 0.044(2) 0.031(2) -0.0153(18) -0.0011(16) -0.0074(18) C51 0.030(2) 0.059(3) 0.036(2) -0.014(2) -0.0071(18) -0.006(2) C52 0.029(2) 0.057(3) 0.037(2) -0.008(2) -0.0030(18) 0.004(2) C53 0.033(2) 0.037(2) 0.038(2) -0.0047(18) -0.0009(18) 0.0027(18) C54 0.0274(19) 0.034(2) 0.029(2) -0.0061(16) 0.0008(15) -0.0062(16) C55 0.034(2) 0.030(2) 0.0261(18) -0.0130(15) 0.0043(15) -0.0119(16) C56 0.033(2) 0.041(2) 0.032(2) -0.0160(18) 0.0007(16) -0.0135(18) C57 0.044(3) 0.050(3) 0.038(2) -0.019(2) -0.002(2) -0.020(2) C58 0.060(3) 0.045(3) 0.043(3) -0.022(2) -0.001(2) -0.024(2) C59 0.055(3) 0.036(2) 0.038(2) -0.0184(19) 0.005(2) -0.014(2) C60 0.040(2) 0.033(2) 0.030(2) -0.0140(17) 0.0017(17) -0.0096(18) C61 0.0254(18) 0.0279(18) 0.0222(17) -0.0061(14) 0.0018(14) -0.0059(14) C62 0.032(2) 0.036(2) 0.0255(19) -0.0108(16) 0.0005(15) -0.0045(17) C63 0.039(2) 0.040(2) 0.027(2) -0.0084(17) -0.0032(17) -0.0049(19) C64 0.038(2) 0.030(2) 0.032(2) -0.0046(16) -0.0029(17) -0.0039(17) C65 0.041(2) 0.026(2) 0.032(2) -0.0069(16) -0.0029(17) -0.0063(17) C66 0.034(2) 0.030(2) 0.0265(19) -0.0081(15) 0.0013(16) -0.0071(16) C67 0.0269(19) 0.032(2) 0.034(2) -0.0166(16) 0.0004(15) -0.0060(16) C68 0.029(2) 0.042(2) 0.037(2) -0.0097(19) 0.0038(17) -0.0088(18) C69 0.038(3) 0.054(3) 0.047(3) -0.014(2) 0.009(2) -0.011(2) C70 0.029(2) 0.055(3) 0.068(4) -0.022(3) 0.009(2) -0.007(2) C71 0.029(2) 0.052(3) 0.060(3) -0.021(3) -0.002(2) 0.002(2) C72 0.033(2) 0.036(2) 0.040(2) -0.0149(19) -0.0011(18) 0.0026(18) B 0.069(4) 0.040(3) 0.059(4) -0.025(3) -0.004(3) -0.008(3) C81 0.042(3) 0.038(2) 0.059(3) -0.025(2) -0.007(2) 0.000(2) C82 0.043(3) 0.036(2) 0.053(3) -0.017(2) -0.004(2) -0.004(2) C83 0.030(2) 0.046(3) 0.054(3) -0.024(2) -0.003(2) -0.0057(19) C84 0.054(3) 0.049(3) 0.064(4) -0.026(3) 0.003(3) -0.022(3) C85 0.025(2) 0.044(3) 0.062(3) -0.029(2) 0.000(2) -0.0067(18) C86 0.028(2) 0.042(3) 0.055(3) -0.022(2) -0.0040(19) -0.0034(18) C87 0.050(3) 0.047(3) 0.061(3) -0.021(3) -0.003(3) -0.011(2) C88 0.038(2) 0.042(3) 0.050(3) -0.022(2) -0.006(2) -0.001(2) C9 0.076(4) 0.045(3) 0.035(2) -0.002(2) -0.019(3) -0.018(3) C91 0.057(3) 0.040(3) 0.051(3) -0.019(2) -0.002(2) -0.011(2) C92 0.068(4) 0.043(3) 0.049(3) -0.019(2) -0.004(3) -0.008(3) C93 0.063(4) 0.059(3) 0.047(3) -0.025(3) -0.005(3) -0.013(3) C94 0.089(6) 0.075(6) 0.097(7) -0.013(5) -0.023(5) -0.001(5) C95 0.054(3) 0.059(3) 0.058(3) -0.031(3) -0.004(3) -0.010(3) C96 0.055(3) 0.041(3) 0.053(3) -0.022(2) 0.006(2) -0.013(2) C97 0.056(3) 0.057(4) 0.056(3) -0.017(3) 0.006(3) -0.014(3) C98 0.062(3) 0.041(3) 0.044(3) -0.019(2) -0.007(2) -0.004(2) C101 0.088(5) 0.039(3) 0.072(4) -0.021(3) 0.009(4) -0.019(3) C102 0.056(3) 0.045(3) 0.069(4) -0.033(3) 0.021(3) -0.017(3) C103 0.085(5) 0.071(5) 0.094(5) -0.051(4) 0.039(4) -0.029(4) C104 0.107(7) 0.117(7) 0.098(6) -0.081(6) 0.061(5) -0.066(6) C105 0.094(6) 0.081(5) 0.105(6) -0.052(5) 0.052(5) -0.029(5) C106 0.070(5) 0.089(6) 0.110(7) -0.043(5) 0.036(5) -0.029(4) C107 0.079(7) 0.172(14) 0.185(14) -0.090(12) 0.068(9) -0.031(8) C108 0.066(4) 0.073(5) 0.101(6) -0.045(4) 0.026(4) -0.018(4) C111 0.059(3) 0.050(3) 0.057(3) -0.025(3) 0.001(3) -0.015(3) C112 0.059(4) 0.062(4) 0.103(6) -0.051(4) -0.016(4) -0.008(3) C113 0.059(4) 0.076(5) 0.104(6) -0.051(4) -0.036(4) 0.004(3) C114 0.125(9) 0.116(8) 0.129(9) -0.072(7) -0.075(7) 0.015(7) C115 0.067(4) 0.058(4) 0.087(5) -0.033(4) -0.024(4) 0.008(3) C116 0.048(3) 0.048(3) 0.082(4) -0.024(3) -0.014(3) -0.005(3) C117 0.042(3) 0.044(3) 0.096(5) -0.021(3) -0.023(3) 0.004(2) C118 0.039(3) 0.040(3) 0.065(3) -0.021(2) -0.017(2) 0.002(2) F1 0.086(3) 0.067(2) 0.054(2) -0.0157(18) -0.0168(19) -0.020(2) F2 0.066(2) 0.075(2) 0.075(2) -0.044(2) 0.0226(19) -0.0177(19) F3 0.097(3) 0.087(3) 0.057(2) -0.033(2) 0.005(2) -0.055(2) F4 0.125(14) 0.038(5) 0.074(6) -0.029(5) 0.000(7) -0.010(6) F5 0.099(7) 0.055(5) 0.051(5) 0.003(4) -0.024(5) -0.032(5) F6 0.049(5) 0.077(7) 0.113(11) -0.031(6) 0.040(6) -0.015(5) F4A 0.150(15) 0.104(11) 0.126(12) 0.031(8) -0.058(11) -0.092(11) F5A 0.111(13) 0.099(13) 0.23(3) 0.097(14) 0.090(14) 0.071(10) F6A 0.34(3) 0.090(9) 0.065(7) -0.031(6) 0.061(12) -0.110(15) F7 0.151(5) 0.079(3) 0.109(4) -0.015(3) -0.051(4) 0.015(3) F8 0.073(4) 0.441(17) 0.130(6) 0.096(8) -0.045(4) -0.043(7) F9 0.228(8) 0.172(6) 0.077(4) -0.073(4) -0.060(4) 0.006(6) F10 0.086(3) 0.064(2) 0.070(2) -0.033(2) 0.022(2) -0.019(2) F11 0.079(3) 0.061(2) 0.105(3) -0.017(2) 0.020(3) -0.003(2) F12 0.106(3) 0.085(3) 0.087(3) -0.046(2) 0.028(3) -0.056(3) F13 0.142(6) 0.406(16) 0.127(6) -0.133(8) 0.032(5) -0.143(9) F14 0.295(12) 0.301(13) 0.103(5) -0.103(7) 0.085(6) -0.209(11) F15 0.323(17) 0.235(13) 0.44(2) -0.275(16) 0.084(15) -0.067(12) F16 0.102(7) 0.35(2) 0.35(2) -0.111(15) -0.021(10) -0.037(9) F17 0.122(6) 0.275(11) 0.217(9) -0.148(9) 0.112(6) -0.104(7) F18 0.116(6) 0.185(9) 0.48(2) -0.218(12) 0.134(9) -0.086(6) F19 0.334(15) 0.131(6) 0.47(2) -0.085(10) -0.327(16) -0.012(8) F20 0.087(5) 0.356(15) 0.296(13) -0.195(12) -0.102(7) 0.060(7) F21 0.170(8) 0.57(3) 0.097(6) -0.089(10) -0.047(6) -0.125(12) F22 0.066(3) 0.085(3) 0.153(5) -0.077(3) -0.005(3) -0.004(2) F23 0.106(4) 0.061(3) 0.188(6) -0.002(3) -0.078(4) -0.009(3) F24 0.055(2) 0.071(3) 0.101(3) -0.021(2) -0.019(2) -0.0173(19) C80 0.112(13) 0.113(13) 0.051(7) -0.047(8) -0.037(8) 0.060(11) Cl1 0.212(8) 0.174(6) 0.066(3) -0.047(3) 0.048(4) -0.006(6) Cl2 0.124(6) 0.244(11) 0.307(14) -0.161(11) -0.035(7) -0.005(7) Cl3 0.035(2) 0.030(2) 0.053(3) 0.0002(18) -0.0147(19) 0.0109(17) Cl4 0.224(17) 0.088(8) 0.101(8) -0.047(6) -0.023(9) 0.006(9) C100 0.024(13) 0.24(7) 0.71(18) -0.40(11) 0.06(4) -0.04(3) Cl5 0.049(3) 0.102(6) 0.166(9) -0.102(6) -0.009(4) -0.011(4) Cl6 0.037(3) 0.114(7) 0.231(14) -0.124(9) 0.018(5) -0.023(4) C110 0.057(9) 0.066(9) 0.133(18) -0.020(11) 0.050(9) -0.002(8) Cl7 0.362(11) 0.195(6) 0.369(10) -0.018(7) 0.188(9) -0.069(7) C120 0.53(11) 0.66(14) 0.09(2) 0.10(5) -0.05(4) -0.51(12) C121 0.47(6) 0.26(3) 0.24(3) -0.14(3) 0.16(3) -0.17(3) C122 0.20(3) 0.28(4) 0.22(2) -0.01(2) 0.075(19) -0.082(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 P2 2.2636(10) . ? Ir1 P1 2.2825(11) . ? Ir1 Ir2 2.5132(2) . ? Ir1 H1A 1.72(5) . ? Ir1 H1B 1.95(5) . ? Ir1 H1C 1.76(6) . ? Ir1 H100 1.61(5) . ? Ir2 P4 2.2666(10) . ? Ir2 P3 2.2871(10) . ? Ir2 H1A 1.83(5) . ? Ir2 H1B 1.64(6) . ? Ir2 H1C 1.89(5) . ? Ir2 H200 1.60(6) . ? P2 C25 1.823(5) . ? P2 C19 1.835(4) . ? P2 C31 1.845(5) . ? P1 C7 1.822(4) . ? P1 C13 1.827(4) . ? P1 C1 1.839(5) . ? P4 C55 1.814(4) . ? P4 C61 1.831(4) . ? P4 C67 1.834(4) . ? P3 C43 1.825(4) . ? P3 C37 1.831(4) . ? P3 C49 1.831(4) . ? C1 C2 1.387(7) . ? C1 C6 1.391(7) . ? C2 C3 1.390(7) . ? C2 H2 0.9500 . ? C3 C4 1.385(9) . ? C3 H3 0.9500 . ? C4 C5 1.380(10) . ? C4 H4 0.9500 . ? C5 C6 1.385(8) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.377(7) . ? C7 C8 1.408(6) . ? C8 C9 1.395(7) . ? C8 H8 0.9500 . ? C10 C9 1.368(9) . ? C10 C11 1.398(8) . ? C10 H10 0.9500 . ? C11 C12 1.392(6) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.387(6) . ? C13 C14 1.402(6) . ? C14 C15 1.386(7) . ? C14 H14 0.9500 . ? C15 C16 1.390(8) . ? C15 H15 0.9500 . ? C16 C17 1.370(8) . ? C16 H16 0.9500 . ? C17 C18 1.394(7) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.395(6) . ? C19 C20 1.397(6) . ? C20 C21 1.395(6) . ? C20 H20 0.9500 . ? C21 C22 1.387(7) . ? C21 H21 0.9500 . ? C22 C23 1.381(8) . ? C22 H22 0.9500 . ? C23 C24 1.390(7) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.391(7) . ? C25 C30 1.394(7) . ? C26 C27 1.396(7) . ? C26 H26 0.9500 . ? C27 C28 1.372(10) . ? C27 H27 0.9500 . ? C28 C29 1.403(10) . ? C28 H28 0.9500 . ? C29 C30 1.378(8) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.382(7) . ? C31 C32 1.388(6) . ? C32 C33 1.387(7) . ? C32 H32 0.9500 . ? C33 C34 1.391(9) . ? C33 H33 0.9500 . ? C34 C35 1.370(9) . ? C34 H34 0.9500 . ? C35 C36 1.402(7) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.385(6) . ? C37 C42 1.408(6) . ? C38 C39 1.396(6) . ? C38 H38 0.9500 . ? C39 C40 1.387(7) . ? C39 H39 0.9500 . ? C40 C41 1.386(7) . ? C40 H40 0.9500 . ? C41 C42 1.381(6) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.390(7) . ? C43 C44 1.401(6) . ? C44 C45 1.397(7) . ? C44 H44 0.9500 . ? C45 C46 1.387(9) . ? C45 H45 0.9500 . ? C46 C47 1.373(9) . ? C46 H46 0.9500 . ? C47 C48 1.378(6) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.390(6) . ? C49 C50 1.395(6) . ? C50 C51 1.395(7) . ? C50 H50 0.9500 . ? C51 C52 1.374(8) . ? C51 H51 0.9500 . ? C52 C53 1.386(8) . ? C52 H52 0.9500 . ? C53 C54 1.394(6) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.393(6) . ? C55 C60 1.395(6) . ? C56 C57 1.403(6) . ? C56 H56 0.9500 . ? C57 C58 1.371(8) . ? C57 H57 0.9500 . ? C58 C59 1.373(8) . ? C58 H58 0.9500 . ? C59 C60 1.400(6) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C66 1.386(6) . ? C61 C62 1.394(6) . ? C62 C63 1.387(6) . ? C62 H62 0.9500 . ? C63 C64 1.396(7) . ? C63 H63 0.9500 . ? C64 C65 1.384(6) . ? C64 H64 0.9500 . ? C65 C66 1.393(6) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C72 1.387(6) . ? C67 C68 1.404(6) . ? C68 C69 1.399(7) . ? C68 H68 0.9500 . ? C69 C70 1.383(8) . ? C69 H69 0.9500 . ? C70 C71 1.374(8) . ? C70 H70 0.9500 . ? C71 C72 1.396(7) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? B C101 1.614(10) . ? B C111 1.620(10) . ? B C81 1.667(8) . ? B C91 1.668(10) . ? C81 C82 1.400(8) . ? C81 C88 1.424(8) . ? C82 C83 1.395(7) . ? C82 H82 0.9500 . ? C83 C85 1.385(8) . ? C83 C84 1.499(8) . ? C84 F1 1.331(7) . ? C84 F2 1.350(7) . ? C84 F3 1.352(6) . ? C85 C86 1.395(7) . ? C85 H85 0.9500 . ? C86 C88 1.384(7) . ? C86 C87 1.487(8) . ? C87 F5A 1.242(15) . ? C87 F6 1.251(10) . ? C87 F4A 1.318(13) . ? C87 F4 1.319(11) . ? C87 F5 1.349(10) . ? C87 F6A 1.352(13) . ? C88 H88 0.9500 . ? C9 H9 0.9500 . ? C91 C92 1.384(8) . ? C91 C98 1.396(8) . ? C92 C93 1.427(9) . ? C92 H92 0.9500 . ? C93 C95 1.372(9) . ? C93 C94 1.440(11) . ? C94 F9 1.281(11) . ? C94 F8 1.318(11) . ? C94 F7 1.350(11) . ? C95 C96 1.387(9) . ? C95 H95 0.9500 . ? C96 C98 1.400(8) . ? C96 C97 1.491(8) . ? C97 F12 1.314(8) . ? C97 F10 1.361(7) . ? C97 F11 1.365(8) . ? C98 H98 0.9500 . ? C101 C102 1.375(10) . ? C101 C108 1.468(10) . ? C102 C103 1.361(9) . ? C102 H102 0.9500 . ? C103 C105 1.377(11) . ? C103 C104 1.498(13) . ? C104 F13 1.207(10) . ? C104 F15 1.238(14) . ? C104 F14 1.277(12) . ? C105 C106 1.427(14) . ? C105 H105 0.9500 . ? C106 C108 1.379(11) . ? C106 C107 1.421(14) . ? C107 F17 1.244(14) . ? C107 F18 1.283(16) . ? C107 F16 1.39(2) . ? C108 H108 0.9500 . ? C111 C118 1.373(8) . ? C111 C112 1.444(9) . ? C112 C113 1.397(11) . ? C112 H112 0.9500 . ? C113 C115 1.372(10) . ? C113 C114 1.467(11) . ? C114 F19 1.238(13) . ? C114 F20 1.278(14) . ? C114 F21 1.310(16) . ? C115 C116 1.387(9) . ? C115 H115 0.9500 . ? C116 C118 1.401(8) . ? C116 C117 1.493(9) . ? C117 F23 1.326(8) . ? C117 F24 1.330(7) . ? C117 F22 1.351(9) . ? C118 H118 0.9500 . ? C80 Cl2 1.74(2) . ? C80 Cl1 1.82(2) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C90 Cl4 1.720(16) . ? C90 Cl3 1.753(17) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C100 Cl6 1.769(10) . ? C100 Cl5 1.784(10) . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C110 Cl7 1.398(14) 2_765 ? C110 Cl7 1.783(9) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? Cl7 C110 1.398(14) 2_765 ? C120 C121 1.33(12) . ? C120 H12A 0.9800 . ? C120 H12B 0.9800 . ? C120 H12C 0.9800 . ? C121 C122 1.42(4) . ? C121 H12D 0.9900 . ? C121 H12E 0.9900 . ? C122 C122 1.18(4) 2_557 ? C122 H12F 0.9900 . ? C122 H12G 0.9900 . ? 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 P2 Ir1 P1 98.78(4) . . ? P2 Ir1 Ir2 127.96(3) . . ? P1 Ir1 Ir2 122.64(3) . . ? P2 Ir1 H1A 90.3(16) . . ? P1 Ir1 H1A 169.5(16) . . ? Ir2 Ir1 H1A 46.8(16) . . ? P2 Ir1 H1B 108.6(16) . . ? P1 Ir1 H1B 99.3(16) . . ? Ir2 Ir1 H1B 40.8(16) . . ? H1A Ir1 H1B 73(2) . . ? P2 Ir1 H1C 171.1(18) . . ? P1 Ir1 H1C 89.1(18) . . ? Ir2 Ir1 H1C 48.6(18) . . ? H1A Ir1 H1C 82(2) . . ? H1B Ir1 H1C 74(2) . . ? P2 Ir1 H100 82.0(17) . . ? P1 Ir1 H100 88.3(17) . . ? Ir2 Ir1 H100 124.9(17) . . ? H1A Ir1 H100 98(2) . . ? H1B Ir1 H100 166(2) . . ? H1C Ir1 H100 94(3) . . ? P4 Ir2 P3 99.49(4) . . ? P4 Ir2 Ir1 129.26(3) . . ? P3 Ir2 Ir1 120.77(3) . . ? P4 Ir2 H1A 105.8(15) . . ? P3 Ir2 H1A 98.8(15) . . ? Ir1 Ir2 H1A 43.3(15) . . ? P4 Ir2 H1B 90.0(19) . . ? P3 Ir2 H1B 170.4(19) . . ? Ir1 Ir2 H1B 50.7(19) . . ? H1A Ir2 H1B 77(2) . . ? P4 Ir2 H1C 167.5(17) . . ? P3 Ir2 H1C 92.3(17) . . ? Ir1 Ir2 H1C 44.5(17) . . ? H1A Ir2 H1C 76(2) . . ? H1B Ir2 H1C 78(3) . . ? P4 Ir2 H200 83(2) . . ? P3 Ir2 H200 93(2) . . ? Ir1 Ir2 H200 121(2) . . ? H1A Ir2 H200 164(2) . . ? H1B Ir2 H200 89(3) . . ? H1C Ir2 H200 93(3) . . ? C25 P2 C19 104.6(2) . . ? C25 P2 C31 103.0(2) . . ? C19 P2 C31 103.75(19) . . ? C25 P2 Ir1 118.79(15) . . ? C19 P2 Ir1 114.73(13) . . ? C31 P2 Ir1 110.36(14) . . ? C7 P1 C13 106.1(2) . . ? C7 P1 C1 101.5(2) . . ? C13 P1 C1 103.9(2) . . ? C7 P1 Ir1 120.35(15) . . ? C13 P1 Ir1 114.83(14) . . ? C1 P1 Ir1 108.24(15) . . ? C55 P4 C61 105.90(19) . . ? C55 P4 C67 101.72(19) . . ? C61 P4 C67 103.01(19) . . ? C55 P4 Ir2 116.08(13) . . ? C61 P4 Ir2 116.31(13) . . ? C67 P4 Ir2 112.06(14) . . ? C43 P3 C37 101.91(19) . . ? C43 P3 C49 105.58(19) . . ? C37 P3 C49 103.96(19) . . ? C43 P3 Ir2 120.13(16) . . ? C37 P3 Ir2 106.51(13) . . ? C49 P3 Ir2 116.61(13) . . ? C2 C1 C6 118.8(5) . . ? C2 C1 P1 117.5(4) . . ? C6 C1 P1 123.8(4) . . ? C1 C2 C3 121.0(5) . . ? C1 C2 H2 119.5 . . ? C3 C2 H2 119.5 . . ? C4 C3 C2 119.5(5) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C5 C4 C3 119.9(5) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 C6 120.6(6) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C5 C6 C1 120.3(6) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? C12 C7 C8 119.1(4) . . ? C12 C7 P1 122.5(3) . . ? C8 C7 P1 118.4(4) . . ? C9 C8 C7 119.3(5) . . ? C9 C8 H8 120.4 . . ? C7 C8 H8 120.4 . . ? C9 C10 C11 119.5(5) . . ? C9 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? C12 C11 C10 119.6(5) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C7 C12 C11 121.2(5) . . ? C7 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C18 C13 C14 118.7(4) . . ? C18 C13 P1 117.7(3) . . ? C14 C13 P1 123.5(4) . . ? C15 C14 C13 120.1(5) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C14 C15 C16 120.5(5) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C17 C16 C15 119.6(5) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C16 C17 C18 120.5(5) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C13 C18 C17 120.5(5) . . ? C13 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C24 C19 C20 118.8(4) . . ? C24 C19 P2 122.6(3) . . ? C20 C19 P2 118.5(3) . . ? C21 C20 C19 120.7(4) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C22 C21 C20 119.8(5) . . ? C22 C21 H21 120.1 . . ? C20 C21 H21 120.1 . . ? C23 C22 C21 119.8(4) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 120.7(4) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C23 C24 C19 120.2(5) . . ? C23 C24 H24 119.9 . . ? C19 C24 H24 119.9 . . ? C26 C25 C30 118.7(4) . . ? C26 C25 P2 120.9(4) . . ? C30 C25 P2 120.3(4) . . ? C25 C26 C27 120.6(5) . . ? C25 C26 H26 119.7 . . ? C27 C26 H26 119.7 . . ? C28 C27 C26 119.9(6) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C27 C28 C29 120.3(5) . . ? C27 C28 H28 119.9 . . ? C29 C28 H28 119.9 . . ? C30 C29 C28 119.4(6) . . ? C30 C29 H29 120.3 . . ? C28 C29 H29 120.3 . . ? C29 C30 C25 121.1(6) . . ? C29 C30 H30 119.5 . . ? C25 C30 H30 119.5 . . ? C36 C31 C32 119.3(4) . . ? C36 C31 P2 119.9(4) . . ? C32 C31 P2 120.8(4) . . ? C33 C32 C31 120.8(5) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C34 119.5(5) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? C35 C34 C33 120.2(5) . . ? C35 C34 H34 119.9 . . ? C33 C34 H34 119.9 . . ? C34 C35 C36 120.1(5) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C31 C36 C35 120.1(5) . . ? C31 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? C38 C37 C42 119.5(4) . . ? C38 C37 P3 122.7(3) . . ? C42 C37 P3 117.3(3) . . ? C37 C38 C39 120.1(4) . . ? C37 C38 H38 119.9 . . ? C39 C38 H38 119.9 . . ? C40 C39 C38 120.0(5) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C41 C40 C39 120.0(4) . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C42 C41 C40 120.5(4) . . ? C42 C41 H41 119.8 . . ? C40 C41 H41 119.8 . . ? C41 C42 C37 119.9(4) . . ? C41 C42 H42 120.1 . . ? C37 C42 H42 120.1 . . ? C48 C43 C44 119.2(4) . . ? C48 C43 P3 121.4(3) . . ? C44 C43 P3 119.3(4) . . ? C45 C44 C43 120.1(5) . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C46 C45 C44 119.6(5) . . ? C46 C45 H45 120.2 . . ? C44 C45 H45 120.2 . . ? C47 C46 C45 120.0(5) . . ? C47 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C46 C47 C48 121.2(6) . . ? C46 C47 H47 119.4 . . ? C48 C47 H47 119.4 . . ? C47 C48 C43 120.0(5) . . ? C47 C48 H48 120.0 . . ? C43 C48 H48 120.0 . . ? C54 C49 C50 119.5(4) . . ? C54 C49 P3 117.7(3) . . ? C50 C49 P3 122.7(3) . . ? C49 C50 C51 119.5(4) . . ? C49 C50 H50 120.3 . . ? C51 C50 H50 120.3 . . ? C52 C51 C50 120.6(4) . . ? C52 C51 H51 119.7 . . ? C50 C51 H51 119.7 . . ? C51 C52 C53 120.4(4) . . ? C51 C52 H52 119.8 . . ? C53 C52 H52 119.8 . . ? C52 C53 C54 119.4(5) . . ? C52 C53 H53 120.3 . . ? C54 C53 H53 120.3 . . ? C49 C54 C53 120.6(4) . . ? C49 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? C56 C55 C60 119.4(4) . . ? C56 C55 P4 120.6(3) . . ? C60 C55 P4 119.7(3) . . ? C55 C56 C57 119.7(4) . . ? C55 C56 H56 120.2 . . ? C57 C56 H56 120.2 . . ? C58 C57 C56 120.3(5) . . ? C58 C57 H57 119.9 . . ? C56 C57 H57 119.9 . . ? C57 C58 C59 120.6(4) . . ? C57 C58 H58 119.7 . . ? C59 C58 H58 119.7 . . ? C58 C59 C60 120.1(5) . . ? C58 C59 H59 120.0 . . ? C60 C59 H59 120.0 . . ? C55 C60 C59 119.9(4) . . ? C55 C60 H60 120.0 . . ? C59 C60 H60 120.0 . . ? C66 C61 C62 119.0(4) . . ? C66 C61 P4 118.2(3) . . ? C62 C61 P4 122.8(3) . . ? C63 C62 C61 120.7(4) . . ? C63 C62 H62 119.7 . . ? C61 C62 H62 119.7 . . ? C62 C63 C64 119.8(4) . . ? C62 C63 H63 120.1 . . ? C64 C63 H63 120.1 . . ? C65 C64 C63 119.9(4) . . ? C65 C64 H64 120.1 . . ? C63 C64 H64 120.1 . . ? C64 C65 C66 119.9(4) . . ? C64 C65 H65 120.1 . . ? C66 C65 H65 120.1 . . ? C61 C66 C65 120.8(4) . . ? C61 C66 H66 119.6 . . ? C65 C66 H66 119.6 . . ? C72 C67 C68 119.3(4) . . ? C72 C67 P4 120.8(3) . . ? C68 C67 P4 119.7(3) . . ? C69 C68 C67 119.2(5) . . ? C69 C68 H68 120.4 . . ? C67 C68 H68 120.4 . . ? C70 C69 C68 120.7(5) . . ? C70 C69 H69 119.7 . . ? C68 C69 H69 119.7 . . ? C71 C70 C69 120.2(5) . . ? C71 C70 H70 119.9 . . ? C69 C70 H70 119.9 . . ? C70 C71 C72 119.8(5) . . ? C70 C71 H71 120.1 . . ? C72 C71 H71 120.1 . . ? C67 C72 C71 120.8(5) . . ? C67 C72 H72 119.6 . . ? C71 C72 H72 119.6 . . ? C101 B C111 107.8(5) . . ? C101 B C81 110.2(5) . . ? C111 B C81 114.5(5) . . ? C101 B C91 110.5(5) . . ? C111 B C91 108.5(5) . . ? C81 B C91 105.3(5) . . ? C82 C81 C88 115.3(5) . . ? C82 C81 B 122.4(5) . . ? C88 C81 B 122.0(5) . . ? C83 C82 C81 121.9(5) . . ? C83 C82 H82 119.1 . . ? C81 C82 H82 119.1 . . ? C85 C83 C82 121.6(5) . . ? C85 C83 C84 117.9(5) . . ? C82 C83 C84 120.4(5) . . ? F1 C84 F2 106.9(5) . . ? F1 C84 F3 106.9(5) . . ? F2 C84 F3 104.9(5) . . ? F1 C84 C83 112.8(5) . . ? F2 C84 C83 112.6(5) . . ? F3 C84 C83 112.2(5) . . ? C83 C85 C86 117.9(5) . . ? C83 C85 H85 121.0 . . ? C86 C85 H85 121.0 . . ? C88 C86 C85 120.6(5) . . ? C88 C86 C87 120.5(5) . . ? C85 C86 C87 118.9(5) . . ? F5A C87 F6 125.5(11) . . ? F5A C87 F4A 101.3(17) . . ? F6 C87 F4 107.3(10) . . ? F4A C87 F4 68.6(12) . . ? F5A C87 F5 67.0(16) . . ? F6 C87 F5 106.4(10) . . ? F4A C87 F5 135.6(9) . . ? F4 C87 F5 104.0(8) . . ? F5A C87 F6A 112.3(16) . . ? F6 C87 F6A 54.1(12) . . ? F4A C87 F6A 96.2(14) . . ? F4 C87 F6A 132.9(9) . . ? F5 C87 F6A 55.7(12) . . ? F5A C87 C86 117.4(9) . . ? F6 C87 C86 115.1(7) . . ? F4A C87 C86 112.2(7) . . ? F4 C87 C86 112.4(8) . . ? F5 C87 C86 111.0(6) . . ? F6A C87 C86 114.6(7) . . ? C86 C88 C81 122.6(5) . . ? C86 C88 H88 118.7 . . ? C81 C88 H88 118.7 . . ? C10 C9 C8 121.3(5) . . ? C10 C9 H9 119.3 . . ? C8 C9 H9 119.3 . . ? C92 C91 C98 116.7(6) . . ? C92 C91 B 121.7(5) . . ? C98 C91 B 121.6(5) . . ? C91 C92 C93 121.9(6) . . ? C91 C92 H92 119.1 . . ? C93 C92 H92 119.1 . . ? C95 C93 C92 119.8(6) . . ? C95 C93 C94 122.4(7) . . ? C92 C93 C94 117.8(6) . . ? F9 C94 F8 104.4(10) . . ? F9 C94 F7 96.6(8) . . ? F8 C94 F7 106.5(9) . . ? F9 C94 C93 118.6(8) . . ? F8 C94 C93 113.3(8) . . ? F7 C94 C93 115.5(8) . . ? C93 C95 C96 119.2(6) . . ? C93 C95 H95 120.4 . . ? C96 C95 H95 120.4 . . ? C95 C96 C98 120.4(5) . . ? C95 C96 C97 118.1(6) . . ? C98 C96 C97 121.6(6) . . ? F12 C97 F10 105.1(5) . . ? F12 C97 F11 108.6(6) . . ? F10 C97 F11 104.1(5) . . ? F12 C97 C96 113.9(6) . . ? F10 C97 C96 111.6(5) . . ? F11 C97 C96 112.9(5) . . ? C91 C98 C96 121.9(5) . . ? C91 C98 H98 119.0 . . ? C96 C98 H98 119.0 . . ? C102 C101 C108 113.0(6) . . ? C102 C101 B 128.9(6) . . ? C108 C101 B 117.7(7) . . ? C103 C102 C101 126.6(7) . . ? C103 C102 H102 116.7 . . ? C101 C102 H102 116.7 . . ? C102 C103 C105 120.2(8) . . ? C102 C103 C104 119.9(7) . . ? C105 C103 C104 119.8(7) . . ? F13 C104 F15 95.0(11) . . ? F13 C104 F14 117.8(12) . . ? F15 C104 F14 100.2(11) . . ? F13 C104 C103 119.2(7) . . ? F15 C104 C103 109.0(13) . . ? F14 C104 C103 111.7(7) . . ? C103 C105 C106 117.8(7) . . ? C103 C105 H105 121.1 . . ? C106 C105 H105 121.1 . . ? C108 C106 C107 122.2(11) . . ? C108 C106 C105 120.7(8) . . ? C107 C106 C105 117.0(10) . . ? F17 C107 F18 109.5(12) . . ? F17 C107 F16 95.2(12) . . ? F18 C107 F16 100.6(16) . . ? F17 C107 C106 120.0(14) . . ? F18 C107 C106 118.7(10) . . ? F16 C107 C106 108.1(14) . . ? C106 C108 C101 121.5(8) . . ? C106 C108 H108 119.2 . . ? C101 C108 H108 119.2 . . ? C118 C111 C112 113.3(6) . . ? C118 C111 B 121.4(5) . . ? C112 C111 B 124.6(5) . . ? C113 C112 C111 122.7(6) . . ? C113 C112 H112 118.7 . . ? C111 C112 H112 118.7 . . ? C115 C113 C112 120.8(6) . . ? C115 C113 C114 120.0(8) . . ? C112 C113 C114 119.1(8) . . ? F19 C114 F20 100.1(14) . . ? F19 C114 F21 109.8(12) . . ? F20 C114 F21 103.6(12) . . ? F19 C114 C113 118.0(10) . . ? F20 C114 C113 114.5(9) . . ? F21 C114 C113 109.8(12) . . ? C113 C115 C116 118.3(7) . . ? C113 C115 H115 120.9 . . ? C116 C115 H115 120.9 . . ? C115 C116 C118 120.3(6) . . ? C115 C116 C117 120.0(6) . . ? C118 C116 C117 119.6(5) . . ? F23 C117 F24 106.7(6) . . ? F23 C117 F22 106.7(6) . . ? F24 C117 F22 105.6(6) . . ? F23 C117 C116 113.4(6) . . ? F24 C117 C116 114.5(5) . . ? F22 C117 C116 109.4(6) . . ? C111 C118 C116 124.4(5) . . ? C111 C118 H118 117.8 . . ? C116 C118 H118 117.8 . . ? Cl2 C80 Cl1 114.9(8) . . ? Cl2 C80 H80A 108.6 . . ? Cl1 C80 H80A 108.6 . . ? Cl2 C80 H80B 108.6 . . ? Cl1 C80 H80B 108.6 . . ? H80A C80 H80B 107.5 . . ? Cl4 C90 Cl3 117.0(13) . . ? Cl4 C90 H90A 108.1 . . ? Cl3 C90 H90A 108.1 . . ? Cl4 C90 H90B 108.1 . . ? Cl3 C90 H90B 108.1 . . ? H90A C90 H90B 107.3 . . ? Cl6 C100 Cl5 97.5(9) . . ? Cl6 C100 H10A 112.3 . . ? Cl5 C100 H10A 112.3 . . ? Cl6 C100 H10B 112.3 . . ? Cl5 C100 H10B 112.3 . . ? H10A C100 H10B 109.9 . . ? Cl7 C110 Cl7 133.1(12) 2_765 . ? Cl7 C110 H11A 103.9 2_765 . ? Cl7 C110 H11A 103.9 . . ? Cl7 C110 H11B 103.9 2_765 . ? Cl7 C110 H11B 103.9 . . ? H11A C110 H11B 105.4 . . ? C110 Cl7 C110 46.9(12) 2_765 . ? C121 C120 H12A 109.5 . . ? C121 C120 H12B 109.5 . . ? H12A C120 H12B 109.5 . . ? C121 C120 H12C 109.5 . . ? H12A C120 H12C 109.5 . . ? H12B C120 H12C 109.5 . . ? C120 C121 C122 131(4) . . ? C120 C121 H12D 104.6 . . ? C122 C121 H12D 104.6 . . ? C120 C121 H12E 104.6 . . ? C122 C121 H12E 104.6 . . ? H12D C121 H12E 105.7 . . ? C122 C122 C121 136(4) 2_557 . ? C122 C122 H12F 103.3 2_557 . ? C121 C122 H12F 103.3 . . ? C122 C122 H12G 103.3 2_557 . ? C121 C122 H12G 103.3 . . ? H12F C122 H12G 105.2 . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 30.08 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 2.132 _refine_diff_density_min -1.986 _refine_diff_density_rms 0.139