Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_section_title ;Construction of Trinuclear Iridium Clusters Through Ancillary ortho-Carborane-1,2-diselenolato Ligands, with Simultaneous Iridium-Induced B-H Activation ; loop_ _publ_author_name 'Guo-Xin Jin' 'Jian-Qiang Wang' 'Lin-Hong Weng' _publ_contact_author_name 'Guo-Xin Jin' _publ_contact_author_email GXJIN@FUDAN.EDU.CN data_f40920c _database_code_depnum_ccdc_archive 'CCDC 262139' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H50 B20 Ir3 O Se4' _chemical_formula_weight 1463.28 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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.223(6) _cell_length_b 20.797(8) _cell_length_c 14.135(6) _cell_angle_alpha 90.00 _cell_angle_beta 110.007(6) _cell_angle_gamma 90.00 _cell_volume 4205(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 563 _cell_measurement_theta_min 2.435 _cell_measurement_theta_max 20.473 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.311 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2676 _exptl_absorpt_coefficient_mu 12.958 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2467 _exptl_absorpt_correction_T_max 0.3573 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20633 _diffrn_reflns_av_R_equivalents 0.0632 _diffrn_reflns_av_sigmaI/netI 0.2233 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 25.01 _reflns_number_total 7381 _reflns_number_gt 5440 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20646 _refine_ls_number_parameters 500 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1050 _refine_ls_R_factor_gt 0.0650 _refine_ls_wR_factor_ref 0.1596 _refine_ls_wR_factor_gt 0.1501 _refine_ls_goodness_of_fit_ref 0.760 _refine_ls_restrained_S_all 0.760 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.24932(5) 0.44301(3) 0.31371(5) 0.03279(19) Uani 1 1 d . . . Ir2 Ir 0.27670(5) 0.59326(3) 0.29568(6) 0.0378(2) Uani 1 1 d . . . Ir3 Ir 0.19509(5) 0.35436(3) 0.42492(6) 0.0372(2) Uani 1 1 d . . . Se1 Se 0.38941(12) 0.51563(8) 0.39340(13) 0.0373(5) Uani 1 1 d . . . Se2 Se 0.24300(12) 0.51338(8) 0.16394(13) 0.0374(5) Uani 1 1 d . . . Se3 Se 0.13239(12) 0.36003(8) 0.23828(14) 0.0389(5) Uani 1 1 d . . . Se4 Se 0.12951(12) 0.46517(9) 0.40842(14) 0.0408(5) Uani 1 1 d . . . O1 O 0.4822(9) 0.5695(7) 0.2014(9) 0.055(4) Uani 1 1 d . . . B3 B 0.3534(12) 0.4100(9) 0.2638(15) 0.034(5) Uani 1 1 d . . . B4 B 0.4758(12) 0.3971(10) 0.3394(15) 0.037(6) Uani 1 1 d . . . H4 H 0.4957 0.3801 0.4176 0.044 Uiso 1 1 calc R . . B5 B 0.5432(15) 0.4551(11) 0.2983(19) 0.054(7) Uani 1 1 d . . . H5 H 0.6080 0.4757 0.3512 0.065 Uiso 1 1 calc R . . B6 B 0.4700(15) 0.5070(10) 0.2031(16) 0.037(6) Uani 1 1 d . . . B7 B 0.3469(18) 0.3946(10) 0.1352(17) 0.051(7) Uani 1 1 d . . . H7 H 0.2824 0.3753 0.0801 0.061 Uiso 1 1 calc R . . B8 B 0.4239(14) 0.3466(11) 0.2355(16) 0.047(6) Uani 1 1 d . . . H8 H 0.4106 0.2956 0.2462 0.056 Uiso 1 1 calc R . . B9 B 0.5375(18) 0.3753(11) 0.2586(19) 0.063(8) Uani 1 1 d . . . H9 H 0.5985 0.3432 0.2853 0.075 Uiso 1 1 calc R . . B10 B 0.5311(16) 0.4390(11) 0.173(2) 0.063(8) Uani 1 1 d . . . H10 H 0.5875 0.4470 0.1420 0.076 Uiso 1 1 calc R . . B11 B 0.4161(13) 0.4527(11) 0.1025(17) 0.051(7) Uani 1 1 d . . . H11 H 0.3956 0.4721 0.0256 0.061 Uiso 1 1 calc R . . B12 B 0.4568(14) 0.3739(9) 0.1332(18) 0.043(6) Uani 1 1 d . . . H12 H 0.4639 0.3401 0.0763 0.052 Uiso 1 1 calc R . . B13 B -0.0477(15) 0.3836(10) 0.2891(17) 0.050(6) Uani 1 1 d . . . H13 H -0.0266 0.3442 0.3442 0.060 Uiso 1 1 calc R . . B14 B -0.0944(14) 0.3680(11) 0.1558(17) 0.053(7) Uani 1 1 d . . . H14 H -0.1030 0.3190 0.1247 0.064 Uiso 1 1 calc R . . B15 B -0.0609(13) 0.4290(10) 0.0946(16) 0.046(7) Uani 1 1 d . . . H15 H -0.0474 0.4193 0.0243 0.055 Uiso 1 1 calc R . . B16 B 0.0034(13) 0.4844(9) 0.1813(16) 0.037(6) Uani 1 1 d . . . H16 H 0.0592 0.5117 0.1665 0.045 Uiso 1 1 calc R . . B17 B -0.0968(14) 0.4555(11) 0.3114(17) 0.051(7) Uani 1 1 d . . . H17 H -0.1064 0.4633 0.3842 0.061 Uiso 1 1 calc R . . B18 B -0.1701(15) 0.4033(11) 0.2224(19) 0.060(7) Uani 1 1 d . . . H18 H -0.2289 0.3781 0.2348 0.072 Uiso 1 1 calc R . . B19 B -0.1722(13) 0.4282(10) 0.1027(17) 0.048(7) Uani 1 1 d . . . H19 H -0.2339 0.4178 0.0361 0.057 Uiso 1 1 calc R . . B20 B -0.1105(13) 0.5010(11) 0.1163(17) 0.046(6) Uani 1 1 d . . . H20 H -0.1316 0.5392 0.0591 0.055 Uiso 1 1 calc R . . B21 B -0.0623(12) 0.5177(10) 0.246(2) 0.054(8) Uani 1 1 d . . . H21 H -0.0496 0.5671 0.2752 0.065 Uiso 1 1 calc R . . B22 B -0.1776(13) 0.4856(10) 0.1979(18) 0.052(7) Uani 1 1 d . . . H22 H -0.2399 0.5135 0.1947 0.063 Uiso 1 1 calc R . . C1 C 0.4341(10) 0.4711(7) 0.2983(13) 0.030(4) Uani 1 1 d . . . C2 C 0.3629(11) 0.4676(8) 0.1816(14) 0.042(5) Uani 1 1 d . . . C3 C 0.2754(15) 0.6402(9) 0.4273(15) 0.070(7) Uani 1 1 d . . . H3A H 0.3096 0.6178 0.4901 0.084 Uiso 1 1 calc R . . C4 C 0.1731(13) 0.6557(10) 0.4136(17) 0.068(7) Uani 1 1 d . . . H4A H 0.1465 0.6189 0.4362 0.082 Uiso 1 1 calc R . . H4B H 0.1724 0.6915 0.4573 0.082 Uiso 1 1 calc R . . C5 C 0.1140(12) 0.6713(8) 0.3140(16) 0.057(6) Uani 1 1 d . . . H5A H 0.1129 0.7176 0.3051 0.068 Uiso 1 1 calc R . . H5B H 0.0508 0.6572 0.3042 0.068 Uiso 1 1 calc R . . C6 C 0.1461(12) 0.6412(8) 0.2398(15) 0.049(6) Uani 1 1 d . . . H6A H 0.0976 0.6150 0.1918 0.058 Uiso 1 1 calc R . . C7 C 0.2108(12) 0.6699(9) 0.1947(15) 0.057(6) Uani 1 1 d . . . H7A H 0.1969 0.6605 0.1231 0.068 Uiso 1 1 calc R . . C8 C 0.2565(14) 0.7348(9) 0.2296(17) 0.070(7) Uani 1 1 d . . . H8A H 0.3028 0.7429 0.1979 0.084 Uiso 1 1 calc R . . H8B H 0.2094 0.7682 0.2080 0.084 Uiso 1 1 calc R . . C9 C 0.3014(14) 0.7382(8) 0.3386(19) 0.073(7) Uani 1 1 d . . . H9A H 0.2587 0.7587 0.3668 0.088 Uiso 1 1 calc R . . H9B H 0.3563 0.7654 0.3537 0.088 Uiso 1 1 calc R . . C10 C 0.3298(13) 0.6763(10) 0.3886(18) 0.070(8) Uani 1 1 d . . . H10A H 0.3967 0.6736 0.4277 0.084 Uiso 1 1 calc R . . C11 C 0.0117(10) 0.4053(8) 0.2134(14) 0.040(5) Uani 1 1 d . . . C12 C 0.0096(11) 0.4561(8) 0.2989(14) 0.043(5) Uani 1 1 d . . . C13 C 0.4630(18) 0.6051(10) 0.118(2) 0.120(12) Uani 1 1 d . . . H13A H 0.4030 0.5914 0.0709 0.144 Uiso 1 1 calc R . . H13B H 0.5096 0.5957 0.0871 0.144 Uiso 1 1 calc R . . C14 C 0.4600(16) 0.6729(10) 0.1297(19) 0.099(9) Uani 1 1 d . . . H14A H 0.4472 0.6935 0.0655 0.149 Uiso 1 1 calc R . . H14B H 0.5192 0.6876 0.1752 0.149 Uiso 1 1 calc R . . H14C H 0.4117 0.6835 0.1564 0.149 Uiso 1 1 calc R . . C15 C 0.2506(15) 0.3311(9) 0.5829(14) 0.051(5) Uani 1 1 d U . . C16 C 0.1550(15) 0.3068(10) 0.5415(18) 0.064(7) Uani 1 1 d . . . C17 C 0.1589(13) 0.2600(10) 0.4695(14) 0.054(6) Uani 1 1 d . . . C18 C 0.2534(12) 0.2591(9) 0.4672(14) 0.042(5) Uani 1 1 d . . . C19 C 0.3079(12) 0.3020(9) 0.5418(14) 0.043(5) Uani 1 1 d . . . C20 C 0.2815(16) 0.3807(10) 0.6693(14) 0.087(8) Uani 1 1 d . . . H20A H 0.3424 0.3694 0.7151 0.131 Uiso 1 1 calc R . . H20B H 0.2376 0.3808 0.7045 0.131 Uiso 1 1 calc R . . H20C H 0.2838 0.4227 0.6420 0.131 Uiso 1 1 calc R . . C21 C 0.0731(14) 0.3208(10) 0.5711(19) 0.093(9) Uani 1 1 d . . . H21A H 0.0328 0.2838 0.5580 0.139 Uiso 1 1 calc R . . H21B H 0.0396 0.3567 0.5330 0.139 Uiso 1 1 calc R . . H21C H 0.0935 0.3308 0.6416 0.139 Uiso 1 1 calc R . . C22 C 0.0814(13) 0.2153(9) 0.4121(18) 0.088(8) Uani 1 1 d . . . H22A H 0.0999 0.1717 0.4308 0.132 Uiso 1 1 calc R . . H22B H 0.0686 0.2207 0.3412 0.132 Uiso 1 1 calc R . . H22C H 0.0262 0.2251 0.4277 0.132 Uiso 1 1 calc R . . C23 C 0.2865(14) 0.2151(9) 0.4009(14) 0.082(7) Uani 1 1 d . . . H23A H 0.3262 0.2386 0.3731 0.123 Uiso 1 1 calc R . . H23B H 0.2335 0.1988 0.3473 0.123 Uiso 1 1 calc R . . H23C H 0.3208 0.1798 0.4404 0.123 Uiso 1 1 calc R . . C24 C 0.4087(11) 0.3138(9) 0.5637(15) 0.067(7) Uani 1 1 d . . . H24A H 0.4221 0.3586 0.5786 0.101 Uiso 1 1 calc R . . H24B H 0.4251 0.3022 0.5061 0.101 Uiso 1 1 calc R . . H24C H 0.4445 0.2884 0.6205 0.101 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 0.0349(4) 0.0339(4) 0.0279(4) 0.0007(3) 0.0086(4) 0.0019(3) Ir2 0.0395(4) 0.0317(4) 0.0375(5) -0.0009(4) 0.0070(4) 0.0032(3) Ir3 0.0429(4) 0.0367(4) 0.0310(4) 0.0038(4) 0.0114(4) 0.0008(4) Se1 0.0382(10) 0.0412(12) 0.0279(11) -0.0022(9) 0.0055(9) 0.0061(9) Se2 0.0418(11) 0.0384(11) 0.0272(11) 0.0022(9) 0.0055(9) 0.0019(9) Se3 0.0475(11) 0.0326(11) 0.0334(11) -0.0018(9) 0.0097(10) 0.0015(9) Se4 0.0396(10) 0.0430(12) 0.0357(12) -0.0046(9) 0.0074(10) 0.0016(9) O1 0.069(9) 0.067(11) 0.030(8) 0.008(7) 0.018(7) -0.001(8) B3 0.022(10) 0.030(12) 0.035(14) 0.014(10) -0.008(10) -0.004(9) B4 0.035(12) 0.051(15) 0.018(12) -0.006(10) 0.002(10) 0.000(11) B5 0.036(13) 0.065(18) 0.059(18) -0.014(14) 0.012(13) -0.014(13) B6 0.068(17) 0.031(14) 0.027(13) -0.002(10) 0.034(12) 0.002(12) B7 0.095(19) 0.030(14) 0.039(15) -0.005(11) 0.037(14) 0.007(13) B8 0.050(14) 0.049(15) 0.040(15) 0.000(12) 0.013(12) 0.012(12) B9 0.080(18) 0.057(18) 0.056(18) 0.014(14) 0.030(16) 0.032(15) B10 0.062(16) 0.045(16) 0.10(2) 0.017(16) 0.056(17) 0.006(13) B11 0.044(13) 0.088(19) 0.024(14) 0.018(13) 0.015(12) 0.006(13) B12 0.046(13) 0.027(13) 0.056(17) -0.008(11) 0.018(13) 0.001(10) B13 0.070(16) 0.052(15) 0.030(14) -0.010(12) 0.018(13) -0.005(13) B14 0.049(14) 0.049(16) 0.041(15) -0.003(12) -0.010(12) -0.027(12) B15 0.037(12) 0.058(17) 0.028(14) 0.011(11) -0.008(11) -0.019(11) B16 0.036(12) 0.028(12) 0.043(15) -0.007(11) 0.007(11) -0.022(10) B17 0.046(14) 0.078(19) 0.036(15) 0.012(13) 0.023(12) 0.021(13) B18 0.057(15) 0.064(18) 0.066(19) 0.004(15) 0.031(15) -0.016(13) B19 0.025(11) 0.071(18) 0.031(14) 0.012(12) -0.010(10) 0.001(11) B20 0.035(13) 0.055(16) 0.035(14) 0.003(12) -0.004(11) -0.003(11) B21 0.022(11) 0.022(12) 0.11(2) -0.006(14) 0.012(14) 0.006(10) B22 0.024(12) 0.053(15) 0.064(18) -0.006(13) -0.004(12) 0.002(11) C1 0.033(10) 0.030(10) 0.032(11) 0.006(8) 0.018(9) 0.013(8) C2 0.029(10) 0.032(11) 0.044(13) -0.001(9) -0.012(10) 0.005(8) C3 0.097(18) 0.047(14) 0.040(14) -0.026(11) -0.010(14) 0.042(13) C4 0.065(15) 0.068(16) 0.074(18) 0.015(13) 0.026(14) 0.020(12) C5 0.041(12) 0.047(13) 0.077(17) -0.012(12) 0.014(12) 0.022(10) C6 0.042(11) 0.019(10) 0.067(15) -0.004(10) -0.005(11) 0.008(9) C7 0.042(12) 0.076(17) 0.038(13) 0.007(11) -0.005(11) 0.021(12) C8 0.081(15) 0.056(16) 0.081(18) -0.002(13) 0.038(15) -0.019(13) C9 0.092(16) 0.016(12) 0.12(2) -0.002(13) 0.039(16) -0.007(11) C10 0.039(12) 0.064(16) 0.09(2) -0.031(14) -0.003(13) -0.033(12) C11 0.031(10) 0.045(12) 0.044(13) -0.014(10) 0.013(10) -0.009(9) C12 0.041(11) 0.053(13) 0.046(14) 0.006(10) 0.030(10) 0.006(9) C13 0.14(2) 0.028(15) 0.15(3) 0.038(17) 0.00(2) -0.014(15) C14 0.14(2) 0.063(17) 0.10(2) 0.023(15) 0.045(19) 0.019(16) C15 0.066(9) 0.047(9) 0.033(9) 0.022(7) 0.007(7) -0.008(8) C16 0.074(16) 0.053(15) 0.10(2) 0.027(14) 0.076(16) 0.001(12) C17 0.065(13) 0.050(14) 0.040(13) 0.010(11) 0.008(11) -0.031(12) C18 0.046(11) 0.038(12) 0.047(13) 0.018(10) 0.022(11) 0.022(11) C19 0.046(12) 0.056(14) 0.034(13) 0.026(10) 0.023(11) 0.006(10) C20 0.15(2) 0.087(18) 0.032(14) 0.021(12) 0.040(15) -0.002(17) C21 0.078(17) 0.079(18) 0.11(2) 0.032(16) 0.015(17) 0.018(14) C22 0.101(18) 0.054(15) 0.10(2) 0.031(14) 0.024(16) -0.016(13) C23 0.106(17) 0.088(18) 0.049(16) 0.034(13) 0.020(15) 0.038(14) C24 0.041(12) 0.087(17) 0.064(16) 0.023(13) 0.005(12) 0.007(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 B3 2.06(2) . ? Ir1 Se3 2.4464(19) . ? Ir1 Se1 2.540(2) . ? Ir1 Se2 2.548(2) . ? Ir1 Se4 2.646(2) . ? Ir1 Ir3 2.7276(12) . ? Ir1 Ir2 3.1742(15) . ? Ir2 C3 2.107(19) . ? Ir2 C6 2.121(16) . ? Ir2 C7 2.146(18) . ? Ir2 C10 2.153(19) . ? Ir2 Se1 2.4159(19) . ? Ir2 Se2 2.416(2) . ? Ir3 C15 2.155(18) . ? Ir3 C18 2.170(16) . ? Ir3 C16 2.180(19) . ? Ir3 C17 2.188(18) . ? Ir3 C19 2.219(16) . ? Ir3 Se3 2.482(2) . ? Ir3 Se4 2.490(2) . ? Se1 C1 1.937(16) . ? Se2 C2 1.996(16) . ? Se3 C11 1.986(16) . ? Se4 C12 1.958(17) . ? O1 B6 1.31(2) . ? O1 C13 1.34(2) . ? B3 C2 1.71(3) . ? B3 C1 1.72(2) . ? B3 B7 1.81(3) . ? B3 B4 1.82(2) . ? B3 B8 1.83(3) . ? B4 C1 1.69(2) . ? B4 B8 1.76(3) . ? B4 B9 1.77(3) . ? B4 B5 1.80(3) . ? B4 H4 1.1000 . ? B5 C1 1.69(3) . ? B5 B9 1.74(3) . ? B5 B10 1.75(3) . ? B5 B6 1.79(3) . ? B5 H5 1.1000 . ? B6 C2 1.76(3) . ? B6 C1 1.78(3) . ? B6 B11 1.78(3) . ? B6 B10 1.82(3) . ? B7 C2 1.64(2) . ? B7 B12 1.74(3) . ? B7 B11 1.76(3) . ? B7 B8 1.80(3) . ? B7 H7 1.1000 . ? B8 B9 1.75(3) . ? B8 B12 1.78(3) . ? B8 H8 1.1000 . ? B9 B10 1.78(3) . ? B9 B12 1.78(3) . ? B9 H9 1.1000 . ? B10 B11 1.72(3) . ? B10 B12 1.73(3) . ? B10 H10 1.1000 . ? B11 C2 1.62(3) . ? B11 B12 1.75(3) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? B13 C11 1.68(3) . ? B13 C12 1.72(3) . ? B13 B17 1.75(3) . ? B13 B14 1.80(3) . ? B13 B18 1.82(3) . ? B13 H13 1.1000 . ? B14 B15 1.71(3) . ? B14 B19 1.71(3) . ? B14 C11 1.72(2) . ? B14 B18 1.87(3) . ? B14 H14 1.1000 . ? B15 B16 1.72(3) . ? B15 C11 1.74(3) . ? B15 B19 1.74(3) . ? B15 B20 1.75(3) . ? B15 H15 1.1000 . ? B16 B20 1.70(3) . ? B16 C11 1.70(2) . ? B16 B21 1.72(3) . ? B16 C12 1.73(3) . ? B16 H16 1.1000 . ? B17 C12 1.69(3) . ? B17 B18 1.75(3) . ? B17 B22 1.77(3) . ? B17 B21 1.77(3) . ? B17 H17 1.1000 . ? B18 B22 1.74(3) . ? B18 B19 1.76(3) . ? B18 H18 1.1000 . ? B19 B20 1.76(3) . ? B19 B22 1.82(3) . ? B19 H19 1.1000 . ? B20 B21 1.76(3) . ? B20 B22 1.81(3) . ? B20 H20 1.1000 . ? B21 C12 1.69(2) . ? B21 B22 1.78(3) . ? B21 H21 1.1000 . ? B22 H22 1.1000 . ? C1 C2 1.64(2) . ? C3 C10 1.36(3) . ? C3 C4 1.54(3) . ? C3 H3A 0.9800 . ? C4 C5 1.43(2) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.44(3) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.47(3) . ? C6 H6A 0.9800 . ? C7 C8 1.52(2) . ? C7 H7A 0.9800 . ? C8 C9 1.46(2) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.46(2) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9800 . ? C11 C12 1.61(2) . ? C13 C14 1.42(2) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C19 1.35(2) . ? C15 C16 1.46(2) . ? C15 C20 1.54(2) . ? C16 C17 1.42(3) . ? C16 C21 1.47(3) . ? C17 C18 1.45(2) . ? C17 C22 1.50(2) . ? C18 C19 1.41(2) . ? C18 C23 1.51(2) . ? C19 C24 1.48(2) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? 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 B3 Ir1 Se3 98.4(5) . . ? B3 Ir1 Se1 73.9(5) . . ? Se3 Ir1 Se1 171.06(6) . . ? B3 Ir1 Se2 73.8(5) . . ? Se3 Ir1 Se2 103.18(7) . . ? Se1 Ir1 Se2 79.30(6) . . ? B3 Ir1 Se4 167.2(5) . . ? Se3 Ir1 Se4 79.55(7) . . ? Se1 Ir1 Se4 106.95(7) . . ? Se2 Ir1 Se4 118.93(6) . . ? B3 Ir1 Ir3 113.1(5) . . ? Se3 Ir1 Ir3 57.03(5) . . ? Se1 Ir1 Ir3 121.33(6) . . ? Se2 Ir1 Ir3 159.09(5) . . ? Se4 Ir1 Ir3 55.20(5) . . ? B3 Ir1 Ir2 99.4(5) . . ? Se3 Ir1 Ir2 139.06(5) . . ? Se1 Ir1 Ir2 48.47(4) . . ? Se2 Ir1 Ir2 48.44(4) . . ? Se4 Ir1 Ir2 90.08(5) . . ? Ir3 Ir1 Ir2 141.78(4) . . ? C3 Ir2 C6 79.6(8) . . ? C3 Ir2 C7 95.7(8) . . ? C6 Ir2 C7 40.3(7) . . ? C3 Ir2 C10 37.3(8) . . ? C6 Ir2 C10 87.6(7) . . ? C7 Ir2 C10 78.6(8) . . ? C3 Ir2 Se1 91.4(5) . . ? C6 Ir2 Se1 156.8(6) . . ? C7 Ir2 Se1 162.9(6) . . ? C10 Ir2 Se1 98.2(6) . . ? C3 Ir2 Se2 159.3(7) . . ? C6 Ir2 Se2 96.4(5) . . ? C7 Ir2 Se2 94.0(5) . . ? C10 Ir2 Se2 163.4(7) . . ? Se1 Ir2 Se2 84.44(7) . . ? C3 Ir2 Ir1 110.1(6) . . ? C6 Ir2 Ir1 111.2(5) . . ? C7 Ir2 Ir1 137.8(5) . . ? C10 Ir2 Ir1 140.6(7) . . ? Se1 Ir2 Ir1 51.93(5) . . ? Se2 Ir2 Ir1 52.11(5) . . ? C15 Ir3 C18 62.1(7) . . ? C15 Ir3 C16 39.4(7) . . ? C18 Ir3 C16 64.7(7) . . ? C15 Ir3 C17 63.2(7) . . ? C18 Ir3 C17 38.9(6) . . ? C16 Ir3 C17 38.1(7) . . ? C15 Ir3 C19 35.8(6) . . ? C18 Ir3 C19 37.6(6) . . ? C16 Ir3 C19 63.9(7) . . ? C17 Ir3 C19 63.4(6) . . ? C15 Ir3 Se3 169.7(5) . . ? C18 Ir3 Se3 108.0(5) . . ? C16 Ir3 Se3 136.0(6) . . ? C17 Ir3 Se3 107.8(5) . . ? C19 Ir3 Se3 137.1(5) . . ? C15 Ir3 Se4 107.9(6) . . ? C18 Ir3 Se4 169.7(5) . . ? C16 Ir3 Se4 106.5(6) . . ? C17 Ir3 Se4 136.4(6) . . ? C19 Ir3 Se4 135.0(5) . . ? Se3 Ir3 Se4 81.98(6) . . ? C15 Ir3 Ir1 131.3(5) . . ? C18 Ir3 Ir1 126.8(5) . . ? C16 Ir3 Ir1 163.8(6) . . ? C17 Ir3 Ir1 158.1(6) . . ? C19 Ir3 Ir1 116.8(4) . . ? Se3 Ir3 Ir1 55.77(5) . . ? Se4 Ir3 Ir1 60.74(6) . . ? C1 Se1 Ir2 105.8(5) . . ? C1 Se1 Ir1 81.3(5) . . ? Ir2 Se1 Ir1 79.60(6) . . ? C2 Se2 Ir2 106.7(5) . . ? C2 Se2 Ir1 81.3(6) . . ? Ir2 Se2 Ir1 79.45(6) . . ? C11 Se3 Ir1 103.5(5) . . ? C11 Se3 Ir3 101.9(5) . . ? Ir1 Se3 Ir3 67.20(5) . . ? C12 Se4 Ir3 102.7(5) . . ? C12 Se4 Ir1 101.6(5) . . ? Ir3 Se4 Ir1 64.06(5) . . ? B6 O1 C13 125.0(17) . . ? C2 B3 C1 57.0(10) . . ? C2 B3 B7 55.3(11) . . ? C1 B3 B7 101.7(14) . . ? C2 B3 B4 101.2(13) . . ? C1 B3 B4 56.9(9) . . ? B7 B3 B4 104.8(15) . . ? C2 B3 B8 99.5(15) . . ? C1 B3 B8 100.3(13) . . ? B7 B3 B8 59.3(12) . . ? B4 B3 B8 57.5(10) . . ? C2 B3 Ir1 104.6(11) . . ? C1 B3 Ir1 102.4(11) . . ? B7 B3 Ir1 128.1(12) . . ? B4 B3 Ir1 126.9(13) . . ? B8 B3 Ir1 153.2(13) . . ? C1 B4 B8 104.4(14) . . ? C1 B4 B9 103.4(15) . . ? B8 B4 B9 59.6(13) . . ? C1 B4 B5 57.9(11) . . ? B8 B4 B5 105.9(16) . . ? B9 B4 B5 58.5(13) . . ? C1 B4 B3 58.4(9) . . ? B8 B4 B3 61.4(11) . . ? B9 B4 B3 108.8(15) . . ? B5 B4 B3 107.0(14) . . ? C1 B4 H4 125.4 . . ? B8 B4 H4 122.6 . . ? B9 B4 H4 122.9 . . ? B5 B4 H4 123.2 . . ? B3 B4 H4 120.7 . . ? C1 B5 B9 104.2(16) . . ? C1 B5 B10 105.9(16) . . ? B9 B5 B10 61.1(14) . . ? C1 B5 B6 61.5(11) . . ? B9 B5 B6 112.5(17) . . ? B10 B5 B6 62.0(13) . . ? C1 B5 B4 57.7(11) . . ? B9 B5 B4 59.7(13) . . ? B10 B5 B4 108.9(16) . . ? B6 B5 B4 111.7(14) . . ? C1 B5 H5 125.0 . . ? B9 B5 H5 121.6 . . ? B10 B5 H5 121.5 . . ? B6 B5 H5 117.4 . . ? B4 B5 H5 121.2 . . ? O1 B6 C2 125.9(17) . . ? O1 B6 C1 120.7(15) . . ? C2 B6 C1 55.1(10) . . ? O1 B6 B11 130.0(17) . . ? C2 B6 B11 54.5(11) . . ? C1 B6 B11 99.2(14) . . ? O1 B6 B5 123.7(17) . . ? C2 B6 B5 98.7(14) . . ? C1 B6 B5 56.7(11) . . ? B11 B6 B5 102.5(15) . . ? O1 B6 B10 132.6(18) . . ? C2 B6 B10 96.7(14) . . ? C1 B6 B10 99.5(14) . . ? B11 B6 B10 56.8(12) . . ? B5 B6 B10 58.1(13) . . ? C2 B7 B12 103.0(16) . . ? C2 B7 B11 56.7(12) . . ? B12 B7 B11 60.1(12) . . ? C2 B7 B8 103.4(16) . . ? B12 B7 B8 60.3(13) . . ? B11 B7 B8 107.5(17) . . ? C2 B7 B3 59.1(11) . . ? B12 B7 B3 109.7(16) . . ? B11 B7 B3 108.0(15) . . ? B8 B7 B3 60.7(12) . . ? C2 B7 H7 126.5 . . ? B12 B7 H7 122.0 . . ? B11 B7 H7 122.2 . . ? B8 B7 H7 122.6 . . ? B3 B7 H7 120.2 . . ? B9 B8 B4 60.5(12) . . ? B9 B8 B12 60.5(13) . . ? B4 B8 B12 108.5(16) . . ? B9 B8 B7 107.0(17) . . ? B4 B8 B7 108.2(15) . . ? B12 B8 B7 58.1(12) . . ? B9 B8 B3 109.3(16) . . ? B4 B8 B3 61.1(11) . . ? B12 B8 B3 107.3(15) . . ? B7 B8 B3 60.0(11) . . ? B9 B8 H8 121.3 . . ? B4 B8 H8 120.8 . . ? B12 B8 H8 122.4 . . ? B7 B8 H8 122.8 . . ? B3 B8 H8 121.1 . . ? B5 B9 B8 108.7(17) . . ? B5 B9 B4 61.8(13) . . ? B8 B9 B4 59.9(13) . . ? B5 B9 B10 59.7(13) . . ? B8 B9 B10 107.9(17) . . ? B4 B9 B10 109.5(16) . . ? B5 B9 B12 106.1(16) . . ? B8 B9 B12 60.5(13) . . ? B4 B9 B12 108.0(16) . . ? B10 B9 B12 58.2(13) . . ? B5 B9 H9 121.6 . . ? B8 B9 H9 121.3 . . ? B4 B9 H9 120.4 . . ? B10 B9 H9 122.0 . . ? B12 B9 H9 123.0 . . ? B11 B10 B12 61.1(13) . . ? B11 B10 B5 106.7(17) . . ? B12 B10 B5 107.9(17) . . ? B11 B10 B9 109.0(17) . . ? B12 B10 B9 61.0(13) . . ? B5 B10 B9 59.3(14) . . ? B11 B10 B6 60.4(13) . . ? B12 B10 B6 110.7(16) . . ? B5 B10 B6 59.9(14) . . ? B9 B10 B6 109.3(18) . . ? B11 B10 H10 121.7 . . ? B12 B10 H10 120.2 . . ? B5 B10 H10 123.1 . . ? B9 B10 H10 121.1 . . ? B6 B10 H10 120.3 . . ? C2 B11 B10 106.5(16) . . ? C2 B11 B12 103.1(15) . . ? B10 B11 B12 59.8(12) . . ? C2 B11 B7 57.8(11) . . ? B10 B11 B7 108.5(16) . . ? B12 B11 B7 59.2(12) . . ? C2 B11 B6 62.0(12) . . ? B10 B11 B6 62.8(13) . . ? B12 B11 B6 111.6(15) . . ? B7 B11 B6 112.2(16) . . ? C2 B11 H11 124.9 . . ? B10 B11 H11 121.4 . . ? B12 B11 H11 123.0 . . ? B7 B11 H11 121.2 . . ? B6 B11 H11 116.9 . . ? B10 B12 B7 109.1(15) . . ? B10 B12 B11 59.0(11) . . ? B7 B12 B11 60.7(11) . . ? B10 B12 B8 108.7(17) . . ? B7 B12 B8 61.6(12) . . ? B11 B12 B8 108.9(16) . . ? B10 B12 B9 60.8(13) . . ? B7 B12 B9 108.6(18) . . ? B11 B12 B9 107.2(15) . . ? B8 B12 B9 59.0(13) . . ? B10 B12 H12 121.3 . . ? B7 B12 H12 120.4 . . ? B11 B12 H12 122.1 . . ? B8 B12 H12 121.1 . . ? B9 B12 H12 122.2 . . ? C11 B13 C12 56.6(11) . . ? C11 B13 B17 104.0(15) . . ? C12 B13 B17 58.2(11) . . ? C11 B13 B14 59.2(11) . . ? C12 B13 B14 104.5(16) . . ? B17 B13 B14 107.6(16) . . ? C11 B13 B18 106.7(15) . . ? C12 B13 B18 104.2(15) . . ? B17 B13 B18 58.5(12) . . ? B14 B13 B18 62.1(13) . . ? C11 B13 H13 124.0 . . ? C12 B13 H13 125.3 . . ? B17 B13 H13 123.3 . . ? B14 B13 H13 121.4 . . ? B18 B13 H13 122.2 . . ? B15 B14 B19 61.1(12) . . ? B15 B14 C11 60.7(11) . . ? B19 B14 C11 105.9(14) . . ? B15 B14 B13 108.4(15) . . ? B19 B14 B13 107.0(17) . . ? C11 B14 B13 56.9(11) . . ? B15 B14 B18 107.8(16) . . ? B19 B14 B18 58.6(13) . . ? C11 B14 B18 103.0(15) . . ? B13 B14 B18 59.6(13) . . ? B15 B14 H14 120.1 . . ? B19 B14 H14 122.2 . . ? C11 B14 H14 124.8 . . ? B13 B14 H14 122.4 . . ? B18 B14 H14 123.7 . . ? B14 B15 B16 109.4(16) . . ? B14 B15 C11 60.1(11) . . ? B16 B15 C11 58.9(10) . . ? B14 B15 B19 59.6(12) . . ? B16 B15 B19 106.8(17) . . ? C11 B15 B19 104.2(15) . . ? B14 B15 B20 109.0(18) . . ? B16 B15 B20 58.5(12) . . ? C11 B15 B20 104.1(15) . . ? B19 B15 B20 60.5(12) . . ? B14 B15 H15 120.1 . . ? B16 B15 H15 121.9 . . ? C11 B15 H15 124.7 . . ? B19 B15 H15 123.1 . . ? B20 B15 H15 122.6 . . ? B20 B16 C11 108.1(13) . . ? B20 B16 B21 62.1(13) . . ? C11 B16 B21 104.6(15) . . ? B20 B16 B15 61.6(11) . . ? C11 B16 B15 61.0(11) . . ? B21 B16 B15 110.9(15) . . ? B20 B16 C12 107.4(16) . . ? C11 B16 C12 56.0(11) . . ? B21 B16 C12 58.5(12) . . ? B15 B16 C12 106.6(14) . . ? B20 B16 H16 120.3 . . ? C11 B16 H16 124.0 . . ? B21 B16 H16 121.5 . . ? B15 B16 H16 119.9 . . ? C12 B16 H16 124.4 . . ? C12 B17 B18 109.2(17) . . ? C12 B17 B13 60.2(11) . . ? B18 B17 B13 63.0(13) . . ? C12 B17 B22 107.3(16) . . ? B18 B17 B22 59.5(12) . . ? B13 B17 B22 110.3(17) . . ? C12 B17 B21 58.3(11) . . ? B18 B17 B21 108.0(17) . . ? B13 B17 B21 108.1(16) . . ? B22 B17 B21 60.4(12) . . ? C12 B17 H17 122.5 . . ? B18 B17 H17 120.6 . . ? B13 B17 H17 119.8 . . ? B22 B17 H17 121.4 . . ? B21 B17 H17 122.6 . . ? B22 B18 B17 60.9(12) . . ? B22 B18 B19 62.7(14) . . ? B17 B18 B19 107.8(16) . . ? B22 B18 B13 107.9(15) . . ? B17 B18 B13 58.6(11) . . ? B19 B18 B13 104.0(16) . . ? B22 B18 B14 107.1(17) . . ? B17 B18 B14 104.7(14) . . ? B19 B18 B14 56.2(12) . . ? B13 B18 B14 58.3(11) . . ? B22 B18 H18 119.8 . . ? B17 B18 H18 122.4 . . ? B19 B18 H18 123.0 . . ? B13 B18 H18 123.7 . . ? B14 B18 H18 124.6 . . ? B14 B19 B15 59.4(11) . . ? B14 B19 B20 108.6(14) . . ? B15 B19 B20 60.1(12) . . ? B14 B19 B18 65.2(13) . . ? B15 B19 B18 111.6(15) . . ? B20 B19 B18 108.4(16) . . ? B14 B19 B22 110.8(16) . . ? B15 B19 B22 109.5(15) . . ? B20 B19 B22 60.8(12) . . ? B18 B19 B22 58.2(13) . . ? B14 B19 H19 119.5 . . ? B15 B19 H19 120.8 . . ? B20 B19 H19 122.0 . . ? B18 B19 H19 119.7 . . ? B22 B19 H19 121.3 . . ? B16 B20 B15 59.9(11) . . ? B16 B20 B19 107.0(15) . . ? B15 B20 B19 59.4(12) . . ? B16 B20 B21 59.5(11) . . ? B15 B20 B21 107.5(15) . . ? B19 B20 B21 107.5(16) . . ? B16 B20 B22 108.3(15) . . ? B15 B20 B22 109.3(16) . . ? B19 B20 B22 61.4(12) . . ? B21 B20 B22 59.8(12) . . ? B16 B20 H20 122.2 . . ? B15 B20 H20 121.6 . . ? B19 B20 H20 122.0 . . ? B21 B20 H20 122.4 . . ? B22 B20 H20 120.6 . . ? C12 B21 B16 61.3(11) . . ? C12 B21 B20 106.7(16) . . ? B16 B21 B20 58.4(13) . . ? C12 B21 B17 58.4(11) . . ? B16 B21 B17 108.3(14) . . ? B20 B21 B17 107.9(15) . . ? C12 B21 B22 106.9(14) . . ? B16 B21 B22 108.9(16) . . ? B20 B21 B22 61.5(12) . . ? B17 B21 B22 59.8(12) . . ? C12 B21 H21 122.7 . . ? B16 B21 H21 121.2 . . ? B20 B21 H21 122.2 . . ? B17 B21 H21 122.2 . . ? B22 B21 H21 121.2 . . ? B18 B22 B17 59.6(13) . . ? B18 B22 B21 107.7(14) . . ? B17 B22 B21 59.9(11) . . ? B18 B22 B20 106.7(16) . . ? B17 B22 B20 105.8(14) . . ? B21 B22 B20 58.7(13) . . ? B18 B22 B19 59.1(12) . . ? B17 B22 B19 104.2(14) . . ? B21 B22 B19 103.9(16) . . ? B20 B22 B19 57.9(12) . . ? B18 B22 H22 121.5 . . ? B17 B22 H22 123.1 . . ? B21 B22 H22 122.8 . . ? B20 B22 H22 123.1 . . ? B19 B22 H22 124.9 . . ? C2 C1 B4 110.3(13) . . ? C2 C1 B5 107.7(15) . . ? B4 C1 B5 64.4(11) . . ? C2 C1 B3 61.2(10) . . ? B4 C1 B3 64.7(10) . . ? B5 C1 B3 117.4(14) . . ? C2 C1 B6 61.7(11) . . ? B4 C1 B6 117.7(13) . . ? B5 C1 B6 61.8(12) . . ? B3 C1 B6 118.0(14) . . ? C2 C1 Se1 116.8(10) . . ? B4 C1 Se1 112.1(11) . . ? B5 C1 Se1 132.1(13) . . ? B3 C1 Se1 99.4(11) . . ? B6 C1 Se1 126.5(11) . . ? B11 C2 C1 112.9(13) . . ? B11 C2 B7 65.5(13) . . ? C1 C2 B7 113.6(14) . . ? B11 C2 B3 120.8(15) . . ? C1 C2 B3 61.8(10) . . ? B7 C2 B3 65.6(12) . . ? B11 C2 B6 63.5(12) . . ? C1 C2 B6 63.2(10) . . ? B7 C2 B6 120.1(16) . . ? B3 C2 B6 119.9(13) . . ? B11 C2 Se2 131.1(13) . . ? C1 C2 Se2 111.6(12) . . ? B7 C2 Se2 112.8(12) . . ? B3 C2 Se2 97.7(11) . . ? B6 C2 Se2 123.7(11) . . ? C10 C3 C4 124.3(19) . . ? C10 C3 Ir2 73.2(14) . . ? C4 C3 Ir2 107.5(13) . . ? C10 C3 H3A 114.6 . . ? C4 C3 H3A 114.6 . . ? Ir2 C3 H3A 114.6 . . ? C5 C4 C3 116.3(19) . . ? C5 C4 H4A 108.2 . . ? C3 C4 H4A 108.2 . . ? C5 C4 H4B 108.2 . . ? C3 C4 H4B 108.2 . . ? H4A C4 H4B 107.4 . . ? C4 C5 C6 111.3(15) . . ? C4 C5 H5A 109.4 . . ? C6 C5 H5A 109.4 . . ? C4 C5 H5B 109.4 . . ? C6 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? C5 C6 C7 125.7(17) . . ? C5 C6 Ir2 116.2(13) . . ? C7 C6 Ir2 70.7(10) . . ? C5 C6 H6A 112.5 . . ? C7 C6 H6A 112.5 . . ? Ir2 C6 H6A 112.5 . . ? C6 C7 C8 121.2(18) . . ? C6 C7 Ir2 68.9(10) . . ? C8 C7 Ir2 112.7(12) . . ? C6 C7 H7A 115.2 . . ? C8 C7 H7A 115.2 . . ? Ir2 C7 H7A 115.2 . . ? C9 C8 C7 112.5(17) . . ? C9 C8 H8A 109.1 . . ? C7 C8 H8A 109.1 . . ? C9 C8 H8B 109.1 . . ? C7 C8 H8B 109.1 . . ? H8A C8 H8B 107.8 . . ? C8 C9 C10 115.0(18) . . ? C8 C9 H9A 108.5 . . ? C10 C9 H9A 108.5 . . ? C8 C9 H9B 108.5 . . ? C10 C9 H9B 108.5 . . ? H9A C9 H9B 107.5 . . ? C3 C10 C9 124(2) . . ? C3 C10 Ir2 69.5(11) . . ? C9 C10 Ir2 115.1(15) . . ? C3 C10 H10A 113.6 . . ? C9 C10 H10A 113.6 . . ? Ir2 C10 H10A 113.6 . . ? C12 C11 B13 63.0(11) . . ? C12 C11 B16 63.1(11) . . ? B13 C11 B16 115.0(15) . . ? C12 C11 B14 113.2(14) . . ? B13 C11 B14 63.9(12) . . ? B16 C11 B14 109.7(13) . . ? C12 C11 B15 111.7(13) . . ? B13 C11 B15 112.9(13) . . ? B16 C11 B15 60.2(11) . . ? B14 C11 B15 59.2(10) . . ? C12 C11 Se3 115.6(10) . . ? B13 C11 Se3 115.2(13) . . ? B16 C11 Se3 119.1(11) . . ? B14 C11 Se3 122.0(12) . . ? B15 C11 Se3 123.3(13) . . ? C11 C12 B21 110.0(15) . . ? C11 C12 B17 109.8(14) . . ? B21 C12 B17 63.3(12) . . ? C11 C12 B13 60.4(11) . . ? B21 C12 B13 113.3(14) . . ? B17 C12 B13 61.6(12) . . ? C11 C12 B16 60.9(11) . . ? B21 C12 B16 60.2(13) . . ? B17 C12 B16 111.3(14) . . ? B13 C12 B16 111.1(14) . . ? C11 C12 Se4 113.8(10) . . ? B21 C12 Se4 124.4(12) . . ? B17 C12 Se4 125.9(13) . . ? B13 C12 Se4 117.2(12) . . ? B16 C12 Se4 117.1(11) . . ? O1 C13 C14 117(3) . . ? O1 C13 H13A 108.1 . . ? C14 C13 H13A 108.1 . . ? O1 C13 H13B 108.1 . . ? C14 C13 H13B 108.1 . . ? H13A C13 H13B 107.3 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C19 C15 C16 112.0(18) . . ? C19 C15 C20 125(2) . . ? C16 C15 C20 123(2) . . ? C19 C15 Ir3 74.7(12) . . ? C16 C15 Ir3 71.2(11) . . ? C20 C15 Ir3 125.1(12) . . ? C17 C16 C15 104.1(18) . . ? C17 C16 C21 126(2) . . ? C15 C16 C21 130(2) . . ? C17 C16 Ir3 71.3(12) . . ? C15 C16 Ir3 69.4(10) . . ? C21 C16 Ir3 127.4(15) . . ? C16 C17 C18 108.0(17) . . ? C16 C17 C22 126(2) . . ? C18 C17 C22 126(2) . . ? C16 C17 Ir3 70.7(11) . . ? C18 C17 Ir3 69.9(10) . . ? C22 C17 Ir3 128.9(13) . . ? C19 C18 C17 107.9(17) . . ? C19 C18 C23 127.6(17) . . ? C17 C18 C23 124.3(19) . . ? C19 C18 Ir3 73.1(10) . . ? C17 C18 Ir3 71.2(10) . . ? C23 C18 Ir3 125.0(12) . . ? C15 C19 C18 107.8(16) . . ? C15 C19 C24 128(2) . . ? C18 C19 C24 124.2(18) . . ? C15 C19 Ir3 69.5(10) . . ? C18 C19 Ir3 69.3(9) . . ? C24 C19 Ir3 123.9(12) . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C16 C21 H21A 109.5 . . ? C16 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C16 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C18 C23 H23A 109.5 . . ? C18 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C18 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.779 _refine_diff_density_min -1.192 _refine_diff_density_rms 0.266 # Attachment 'complex 3.cif' data_f40903b _database_code_depnum_ccdc_archive 'CCDC 262140' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H57 B20 Ir3 O Se4' _chemical_formula_weight 1554.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.197(4) _cell_length_b 14.099(5) _cell_length_c 15.972(6) _cell_angle_alpha 79.961(5) _cell_angle_beta 84.524(6) _cell_angle_gamma 78.704(5) _cell_volume 2429.9(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 769 _cell_measurement_theta_min 2.196 _cell_measurement_theta_max 26.433 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.125 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1436 _exptl_absorpt_coefficient_mu 11.218 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1658 _exptl_absorpt_correction_T_max 0.2125 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10219 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_sigmaI/netI 0.0973 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 25.01 _reflns_number_total 8427 _reflns_number_gt 5463 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8427 _refine_ls_number_parameters 520 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0932 _refine_ls_R_factor_gt 0.0525 _refine_ls_wR_factor_ref 0.1367 _refine_ls_wR_factor_gt 0.1162 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.56418(4) 0.32795(4) 0.30021(4) 0.03789(16) Uani 1 1 d . . . Ir2 Ir 0.57219(5) 0.12989(4) 0.23459(4) 0.04659(18) Uani 1 1 d . . . Se1 Se 0.46870(12) 0.16811(10) 0.36868(9) 0.0460(4) Uani 1 1 d . . . Se2 Se 0.74029(12) 0.19223(10) 0.27469(10) 0.0463(4) Uani 1 1 d . . . C1 C 0.5983(12) 0.1630(10) 0.4449(9) 0.044(3) Uani 1 1 d . . . C2 C 0.7342(13) 0.1694(10) 0.3993(10) 0.053(4) Uani 1 1 d . . . B3 B 0.6399(13) 0.2788(12) 0.4163(10) 0.039(4) Uani 1 1 d . . . B4 B 0.5590(17) 0.2391(14) 0.5175(13) 0.061(5) Uani 1 1 d . . . H4 H 0.4658 0.2763 0.5335 0.073 Uiso 1 1 calc R . . B5 B 0.6071(19) 0.1081(14) 0.5471(12) 0.067(6) Uani 1 1 d . . . H5 H 0.5435 0.0626 0.5823 0.081 Uiso 1 1 calc R . . B6 B 0.7154(18) 0.0554(14) 0.4685(12) 0.063(5) Uani 1 1 d . . . B7 B 0.7997(16) 0.2508(13) 0.4376(13) 0.057(5) Uani 1 1 d . . . H7 H 0.8632 0.2962 0.4022 0.068 Uiso 1 1 calc R . . B8 B 0.6892(16) 0.2941(13) 0.5157(11) 0.056(5) Uani 1 1 d . . . H8 H 0.6807 0.3682 0.5314 0.067 Uiso 1 1 calc R . . B9 B 0.6687(18) 0.1914(14) 0.5959(14) 0.073(6) Uani 1 1 d . . . H9 H 0.6468 0.1995 0.6632 0.087 Uiso 1 1 calc R . . B10 B 0.7663(17) 0.0827(15) 0.5642(12) 0.069(6) Uani 1 1 d . . . H10 H 0.8082 0.0216 0.6113 0.082 Uiso 1 1 calc R . . B11 B 0.8445(15) 0.1188(12) 0.4659(12) 0.055(5) Uani 1 1 d . . . H11 H 0.9360 0.0810 0.4467 0.066 Uiso 1 1 calc R . . B12 B 0.8162(19) 0.1965(15) 0.5461(14) 0.071(6) Uani 1 1 d . . . H12 H 0.8904 0.2076 0.5818 0.085 Uiso 1 1 calc R . . C3 C 0.6423(18) 0.1473(13) 0.1056(11) 0.077(5) Uani 1 1 d . . . H3A H 0.7101 0.1833 0.0953 0.093 Uiso 1 1 calc R . . C4 C 0.6769(16) 0.0485(12) 0.1457(11) 0.068(5) Uani 1 1 d . . . H4A H 0.7637 0.0300 0.1566 0.082 Uiso 1 1 calc R . . C5 C 0.624(2) -0.0322(16) 0.1267(16) 0.111(8) Uani 1 1 d . . . H5A H 0.6818 -0.0928 0.1402 0.133 Uiso 1 1 calc R . . H5B H 0.6136 -0.0219 0.0660 0.133 Uiso 1 1 calc R . . C6 C 0.502(2) -0.0446(15) 0.1739(14) 0.113(8) Uani 1 1 d . . . H6A H 0.4463 -0.0531 0.1340 0.135 Uiso 1 1 calc R . . H6B H 0.5136 -0.1031 0.2166 0.135 Uiso 1 1 calc R . . C7 C 0.4477(17) 0.0411(16) 0.2156(11) 0.081(6) Uani 1 1 d . . . H7A H 0.3961 0.0240 0.2670 0.097 Uiso 1 1 calc R . . C8 C 0.4072(15) 0.1370(14) 0.1723(11) 0.072(5) Uani 1 1 d . . . H8A H 0.3334 0.1730 0.1985 0.086 Uiso 1 1 calc R . . C9 C 0.423(2) 0.1626(18) 0.0800(14) 0.110(8) Uani 1 1 d . . . H9A H 0.3607 0.2192 0.0620 0.132 Uiso 1 1 calc R . . H9B H 0.4070 0.1088 0.0548 0.132 Uiso 1 1 calc R . . C10 C 0.545(2) 0.1853(16) 0.0442(12) 0.099(7) Uani 1 1 d . . . H10A H 0.5686 0.1566 -0.0073 0.118 Uiso 1 1 calc R . . H10B H 0.5388 0.2557 0.0288 0.118 Uiso 1 1 calc R . . O1 O 0.7109(10) -0.0253(7) 0.4371(8) 0.075(3) Uani 1 1 d . . . C13 C 0.8128(18) -0.0882(16) 0.411(2) 0.147(12) Uani 1 1 d . . . H13A H 0.8577 -0.1201 0.4601 0.176 Uiso 1 1 calc R . . H13B H 0.8653 -0.0501 0.3729 0.176 Uiso 1 1 calc R . . C14 C 0.7867(19) -0.1601(16) 0.3687(17) 0.125(9) Uani 1 1 d . . . H14A H 0.8614 -0.2011 0.3526 0.188 Uiso 1 1 calc R . . H14B H 0.7444 -0.1294 0.3187 0.188 Uiso 1 1 calc R . . H14C H 0.7363 -0.1993 0.4061 0.188 Uiso 1 1 calc R . . Ir3 Ir 0.31981(5) 0.43531(4) 0.26418(4) 0.04924(19) Uani 1 1 d . . . Se3 Se 0.47582(12) 0.42003(11) 0.15155(10) 0.0470(4) Uani 1 1 d . . . Se4 Se 0.45774(12) 0.48237(10) 0.34536(10) 0.0467(4) Uani 1 1 d . . . C11 C 0.5872(11) 0.5032(9) 0.1706(9) 0.043(3) Uani 1 1 d . . . C12 C 0.5764(12) 0.5400(10) 0.2634(10) 0.050(4) Uani 1 1 d . . . B13 B 0.6727(13) 0.4326(11) 0.2515(11) 0.043(4) Uani 1 1 d . . . B14 B 0.7340(15) 0.4594(14) 0.1431(12) 0.056(5) Uani 1 1 d . . . H14 H 0.7647 0.3999 0.1053 0.067 Uiso 1 1 calc R . . B15 B 0.6592(15) 0.5773(13) 0.0926(12) 0.056(5) Uani 1 1 d . . . H15 H 0.6422 0.5935 0.0244 0.067 Uiso 1 1 calc R . . B16 B 0.5509(16) 0.6283(13) 0.1712(14) 0.060(5) Uani 1 1 d . . . H16 H 0.4635 0.6758 0.1543 0.071 Uiso 1 1 calc R . . B17 B 0.7136(14) 0.5238(13) 0.3052(13) 0.055(5) Uani 1 1 d . . . H17 H 0.7310 0.5075 0.3733 0.066 Uiso 1 1 calc R . . B18 B 0.8187(15) 0.4715(14) 0.2275(13) 0.061(5) Uani 1 1 d . . . H18 H 0.9041 0.4213 0.2450 0.073 Uiso 1 1 calc R . . B19 B 0.8072(15) 0.5598(14) 0.1324(13) 0.061(5) Uani 1 1 d . . . H19 H 0.8884 0.5660 0.0887 0.073 Uiso 1 1 calc R . . B20 B 0.6951(18) 0.6649(15) 0.1490(14) 0.071(6) Uani 1 1 d . . . H20 H 0.7020 0.7392 0.1163 0.085 Uiso 1 1 calc R . . B21 B 0.6370(15) 0.6434(12) 0.2570(14) 0.060(5) Uani 1 1 d . . . H21 H 0.6046 0.7029 0.2946 0.072 Uiso 1 1 calc R . . B22 B 0.7919(16) 0.6011(15) 0.2300(14) 0.069(6) Uani 1 1 d . . . H22 H 0.8626 0.6355 0.2496 0.083 Uiso 1 1 calc R . . C15 C 0.1562(13) 0.4268(17) 0.3499(13) 0.074(5) Uani 1 1 d . . . C16 C 0.1477(13) 0.5203(16) 0.2999(15) 0.081(6) Uani 1 1 d . . . C17 C 0.1534(12) 0.5081(12) 0.2100(13) 0.064(5) Uani 1 1 d . . . C18 C 0.1602(12) 0.4084(12) 0.2057(10) 0.055(4) Uani 1 1 d . . . C19 C 0.1594(11) 0.3559(13) 0.2938(13) 0.066(5) Uani 1 1 d . . . C20 C 0.1498(18) 0.405(2) 0.4459(13) 0.130(10) Uani 1 1 d . . . H20A H 0.1816 0.4536 0.4678 0.195 Uiso 1 1 calc R . . H20B H 0.1974 0.3414 0.4640 0.195 Uiso 1 1 calc R . . H20C H 0.0665 0.4060 0.4670 0.195 Uiso 1 1 calc R . . C21 C 0.1299(17) 0.6188(18) 0.330(2) 0.167(15) Uani 1 1 d . . . H21A H 0.0465 0.6369 0.3507 0.251 Uiso 1 1 calc R . . H21B H 0.1492 0.6676 0.2835 0.251 Uiso 1 1 calc R . . H21C H 0.1827 0.6143 0.3752 0.251 Uiso 1 1 calc R . . C22 C 0.1457(15) 0.5863(15) 0.1357(14) 0.102(7) Uani 1 1 d . . . H22A H 0.1881 0.5608 0.0870 0.153 Uiso 1 1 calc R . . H22B H 0.1822 0.6385 0.1472 0.153 Uiso 1 1 calc R . . H22C H 0.0616 0.6109 0.1245 0.153 Uiso 1 1 calc R . . C23 C 0.1527(14) 0.3631(16) 0.1306(12) 0.088(6) Uani 1 1 d . . . H23A H 0.0735 0.3859 0.1087 0.131 Uiso 1 1 calc R . . H23B H 0.1658 0.2931 0.1465 0.131 Uiso 1 1 calc R . . H23C H 0.2141 0.3805 0.0876 0.131 Uiso 1 1 calc R . . C24 C 0.1530(14) 0.2522(13) 0.3232(13) 0.086(6) Uani 1 1 d . . . H24A H 0.1884 0.2311 0.3773 0.130 Uiso 1 1 calc R . . H24B H 0.1972 0.2135 0.2825 0.130 Uiso 1 1 calc R . . H24C H 0.0693 0.2442 0.3290 0.130 Uiso 1 1 calc R . . C25 C 0.074(4) 0.093(3) 0.071(3) 0.132(13) Uiso 0.70 1 d P . . C26 C 0.141(3) 0.007(3) 0.065(3) 0.121(12) Uiso 0.70 1 d P . . H26A H 0.1781 -0.0038 0.0118 0.145 Uiso 0.70 1 calc PR . . C27 C 0.159(4) -0.065(3) 0.132(3) 0.157(17) Uiso 0.70 1 d P . . H27A H 0.2004 -0.1261 0.1201 0.188 Uiso 0.70 1 calc PR . . C28 C 0.128(4) -0.060(3) 0.199(3) 0.153(16) Uiso 0.70 1 d P . . H28A H 0.1432 -0.1111 0.2445 0.184 Uiso 0.70 1 calc PR . . C29 C 0.063(3) 0.034(3) 0.207(3) 0.144(14) Uiso 0.70 1 d P . . H29A H 0.0374 0.0464 0.2614 0.172 Uiso 0.70 1 calc PR . . C30 C 0.038(3) 0.102(3) 0.146(2) 0.105(10) Uiso 0.70 1 d P . . H30A H -0.0096 0.1610 0.1569 0.126 Uiso 0.70 1 calc PR . . C31 C 0.043(3) 0.176(3) 0.004(3) 0.151(15) Uiso 0.70 1 d P . . H31A H -0.0284 0.2186 0.0228 0.227 Uiso 0.70 1 calc PR . . H31B H 0.0275 0.1531 -0.0462 0.227 Uiso 0.70 1 calc PR . . H31C H 0.1098 0.2110 -0.0082 0.227 Uiso 0.70 1 calc PR . . 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 0.0274(3) 0.0411(3) 0.0464(4) -0.0122(3) -0.0006(2) -0.0056(2) Ir2 0.0515(4) 0.0445(3) 0.0461(4) -0.0150(3) -0.0023(3) -0.0081(3) Se1 0.0392(8) 0.0538(9) 0.0484(9) -0.0135(7) 0.0008(6) -0.0136(6) Se2 0.0357(8) 0.0495(8) 0.0533(10) -0.0164(7) 0.0038(6) -0.0023(6) C1 0.039(8) 0.057(9) 0.036(8) -0.012(7) 0.004(6) -0.006(7) C2 0.050(9) 0.045(8) 0.060(11) -0.017(7) 0.002(8) 0.004(7) B3 0.029(8) 0.061(10) 0.035(9) -0.031(8) -0.006(7) -0.005(7) B4 0.053(11) 0.068(12) 0.068(14) -0.029(10) 0.003(10) -0.014(9) B5 0.085(15) 0.062(12) 0.044(12) 0.013(10) -0.009(10) -0.001(11) B6 0.076(14) 0.060(12) 0.048(12) -0.011(10) 0.002(10) -0.004(10) B7 0.048(10) 0.054(11) 0.076(14) -0.031(10) -0.009(9) -0.009(8) B8 0.066(12) 0.057(11) 0.044(11) -0.022(9) -0.019(9) 0.009(9) B9 0.068(13) 0.068(13) 0.066(14) 0.003(11) -0.011(11) 0.019(11) B10 0.068(13) 0.083(14) 0.043(12) -0.006(10) -0.025(10) 0.023(11) B11 0.035(9) 0.049(10) 0.071(13) -0.005(9) 0.003(9) 0.010(8) B12 0.067(13) 0.080(14) 0.067(14) -0.015(11) -0.013(11) -0.009(11) C3 0.103(15) 0.068(12) 0.061(12) -0.023(10) 0.015(11) -0.014(11) C4 0.082(12) 0.063(11) 0.064(12) -0.026(9) -0.009(9) -0.006(9) C5 0.15(2) 0.082(15) 0.11(2) -0.024(14) -0.019(17) -0.035(15) C6 0.20(3) 0.081(14) 0.084(17) -0.021(12) -0.017(17) -0.077(16) C7 0.104(15) 0.121(17) 0.040(11) -0.031(11) 0.005(10) -0.067(13) C8 0.064(11) 0.095(14) 0.058(12) -0.014(10) -0.035(9) -0.002(10) C9 0.104(18) 0.13(2) 0.092(18) -0.021(15) -0.040(14) 0.001(15) C10 0.127(19) 0.114(17) 0.055(13) -0.030(12) -0.027(13) 0.002(15) O1 0.077(8) 0.047(6) 0.099(10) -0.020(6) -0.014(7) 0.001(6) C13 0.063(13) 0.102(17) 0.30(4) -0.12(2) -0.023(18) 0.017(12) C14 0.101(17) 0.097(17) 0.19(3) -0.068(17) 0.013(17) -0.007(14) Ir3 0.0239(3) 0.0600(4) 0.0670(4) -0.0223(3) -0.0026(3) -0.0047(2) Se3 0.0342(7) 0.0581(9) 0.0527(10) -0.0151(7) -0.0039(6) -0.0114(6) Se4 0.0290(7) 0.0535(9) 0.0612(10) -0.0239(7) -0.0003(6) -0.0040(6) C11 0.034(7) 0.030(7) 0.068(10) -0.010(7) -0.012(7) -0.007(6) C12 0.031(7) 0.049(8) 0.066(11) -0.011(8) 0.001(7) 0.002(6) B13 0.028(8) 0.046(9) 0.049(11) 0.000(8) -0.005(7) 0.003(7) B14 0.044(10) 0.071(12) 0.050(12) 0.000(10) 0.007(8) -0.013(9) B15 0.052(11) 0.060(11) 0.055(12) 0.000(9) 0.006(9) -0.017(9) B16 0.048(11) 0.047(10) 0.090(15) -0.015(10) 0.000(10) -0.021(8) B17 0.036(9) 0.069(12) 0.070(13) -0.027(10) -0.020(9) -0.010(8) B18 0.030(9) 0.068(12) 0.084(15) -0.007(11) -0.005(9) -0.012(8) B19 0.034(9) 0.068(12) 0.078(15) 0.000(11) -0.002(9) -0.016(9) B20 0.072(14) 0.060(12) 0.078(16) -0.005(11) -0.017(11) -0.008(10) B21 0.047(10) 0.042(10) 0.096(16) -0.029(10) -0.011(10) -0.003(8) B22 0.041(11) 0.076(14) 0.095(17) -0.001(12) -0.010(10) -0.030(10) C15 0.028(9) 0.122(17) 0.079(14) -0.038(13) 0.001(8) -0.011(10) C16 0.024(8) 0.106(16) 0.127(19) -0.067(14) -0.014(10) 0.001(9) C17 0.029(8) 0.059(11) 0.101(15) -0.006(10) -0.021(9) 0.002(7) C18 0.030(8) 0.077(11) 0.053(11) -0.007(9) -0.013(7) 0.001(7) C19 0.011(7) 0.090(13) 0.107(15) -0.034(12) -0.004(8) -0.015(7) C20 0.078(15) 0.26(3) 0.071(15) -0.076(18) 0.025(11) -0.042(17) C21 0.055(12) 0.16(2) 0.32(4) -0.18(3) -0.075(18) 0.040(14) C22 0.043(10) 0.104(16) 0.15(2) 0.003(15) -0.028(12) -0.008(10) C23 0.046(10) 0.150(19) 0.074(14) -0.043(13) 0.006(9) -0.019(11) C24 0.047(11) 0.098(15) 0.115(17) -0.017(13) 0.016(10) -0.025(10) _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 B3 2.063(15) . ? Ir1 B13 2.092(16) . ? Ir1 Se4 2.4591(16) . ? Ir1 Se2 2.5212(15) . ? Ir1 Se3 2.6782(17) . ? Ir1 Se1 2.6981(17) . ? Ir1 Ir3 2.9127(11) . ? Ir1 Ir2 3.1318(13) . ? Ir2 C4 2.105(16) . ? Ir2 C7 2.121(17) . ? Ir2 C3 2.124(17) . ? Ir2 C8 2.158(15) . ? Ir2 Se2 2.4084(17) . ? Ir2 Se1 2.4297(17) . ? Se1 C1 1.965(14) . ? Se2 C2 1.956(15) . ? C1 C2 1.635(19) . ? C1 B5 1.68(2) . ? C1 B4 1.68(2) . ? C1 B3 1.76(2) . ? C1 B6 1.81(2) . ? C2 B11 1.68(2) . ? C2 B7 1.70(2) . ? C2 B3 1.738(19) . ? C2 B6 1.82(2) . ? B3 B8 1.79(2) . ? B3 B7 1.81(2) . ? B3 B4 1.83(3) . ? B4 B8 1.78(3) . ? B4 B9 1.79(3) . ? B4 B5 1.81(3) . ? B5 B10 1.79(3) . ? B5 B9 1.79(3) . ? B5 B6 1.81(3) . ? B6 O1 1.33(2) . ? B6 B10 1.81(3) . ? B6 B11 1.84(3) . ? B7 B8 1.77(2) . ? B7 B12 1.78(3) . ? B7 B11 1.82(2) . ? B8 B9 1.80(3) . ? B8 B12 1.81(2) . ? B9 B12 1.77(3) . ? B9 B10 1.82(3) . ? B10 B11 1.77(3) . ? B10 B12 1.77(3) . ? B11 B12 1.79(3) . ? C3 C4 1.42(2) . ? C3 C10 1.49(2) . ? C4 C5 1.47(2) . ? C5 C6 1.52(3) . ? C6 C7 1.48(3) . ? C7 C8 1.42(2) . ? C8 C9 1.46(2) . ? C9 C10 1.51(3) . ? O1 C13 1.381(19) . ? C13 C14 1.40(3) . ? Ir3 C17 2.126(14) . ? Ir3 C16 2.145(15) . ? Ir3 C15 2.190(17) . ? Ir3 C18 2.217(14) . ? Ir3 C19 2.268(15) . ? Ir3 Se4 2.3644(16) . ? Ir3 Se3 2.3922(17) . ? Se3 C11 1.948(13) . ? Se4 C12 1.964(14) . ? C11 C12 1.64(2) . ? C11 B14 1.68(2) . ? C11 B15 1.73(2) . ? C11 B13 1.729(19) . ? C11 B16 1.73(2) . ? C12 B17 1.69(2) . ? C12 B13 1.708(19) . ? C12 B21 1.71(2) . ? C12 B16 1.76(2) . ? B13 B14 1.80(2) . ? B13 B18 1.81(2) . ? B13 B17 1.81(2) . ? B14 B19 1.75(3) . ? B14 B18 1.77(3) . ? B14 B15 1.80(2) . ? B15 B20 1.77(3) . ? B15 B19 1.79(2) . ? B15 B16 1.80(3) . ? B16 B20 1.77(3) . ? B16 B21 1.81(3) . ? B17 B22 1.77(3) . ? B17 B18 1.78(3) . ? B17 B21 1.81(2) . ? B18 B19 1.79(3) . ? B18 B22 1.80(3) . ? B19 B22 1.74(3) . ? B19 B20 1.79(3) . ? B20 B22 1.77(3) . ? B20 B21 1.78(3) . ? B21 B22 1.76(2) . ? C15 C16 1.41(3) . ? C15 C19 1.45(2) . ? C15 C20 1.51(3) . ? C16 C17 1.47(2) . ? C16 C21 1.52(2) . ? C17 C18 1.41(2) . ? C17 C22 1.47(2) . ? C18 C23 1.47(2) . ? C18 C19 1.47(2) . ? C19 C24 1.47(2) . ? C25 C30 1.25(4) . ? C25 C26 1.30(4) . ? C25 C31 1.45(5) . ? C26 C27 1.35(5) . ? C27 C28 1.11(5) . ? C28 C29 1.39(5) . ? C29 C30 1.26(4) . ? 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 B3 Ir1 B13 98.4(6) . . ? B3 Ir1 Se4 92.2(4) . . ? B13 Ir1 Se4 73.8(4) . . ? B3 Ir1 Se2 74.4(4) . . ? B13 Ir1 Se2 90.4(4) . . ? Se4 Ir1 Se2 157.69(5) . . ? B3 Ir1 Se3 170.6(5) . . ? B13 Ir1 Se3 73.5(4) . . ? Se4 Ir1 Se3 80.98(5) . . ? Se2 Ir1 Se3 109.95(5) . . ? B3 Ir1 Se1 74.4(5) . . ? B13 Ir1 Se1 168.2(4) . . ? Se4 Ir1 Se1 115.34(5) . . ? Se2 Ir1 Se1 78.72(5) . . ? Se3 Ir1 Se1 114.35(5) . . ? B3 Ir1 Ir3 129.0(4) . . ? B13 Ir1 Ir3 102.2(4) . . ? Se4 Ir1 Ir3 51.38(4) . . ? Se2 Ir1 Ir3 150.08(4) . . ? Se3 Ir1 Ir3 50.45(3) . . ? Se1 Ir1 Ir3 89.53(4) . . ? B3 Ir1 Ir2 101.2(4) . . ? B13 Ir1 Ir2 126.0(5) . . ? Se4 Ir1 Ir2 153.22(4) . . ? Se2 Ir1 Ir2 48.98(4) . . ? Se3 Ir1 Ir2 87.70(4) . . ? Se1 Ir1 Ir2 48.56(4) . . ? Ir3 Ir1 Ir2 103.14(3) . . ? C4 Ir2 C7 79.9(7) . . ? C4 Ir2 C3 39.3(6) . . ? C7 Ir2 C3 94.4(7) . . ? C4 Ir2 C8 91.5(7) . . ? C7 Ir2 C8 38.6(6) . . ? C3 Ir2 C8 80.5(7) . . ? C4 Ir2 Se2 95.2(5) . . ? C7 Ir2 Se2 165.5(6) . . ? C3 Ir2 Se2 90.1(6) . . ? C8 Ir2 Se2 155.8(5) . . ? C4 Ir2 Se1 159.8(5) . . ? C7 Ir2 Se1 93.5(5) . . ? C3 Ir2 Se1 160.9(5) . . ? C8 Ir2 Se1 95.2(5) . . ? Se2 Ir2 Se1 86.42(5) . . ? C4 Ir2 Ir1 138.1(5) . . ? C7 Ir2 Ir1 138.1(6) . . ? C3 Ir2 Ir1 107.3(5) . . ? C8 Ir2 Ir1 109.5(5) . . ? Se2 Ir2 Ir1 52.17(4) . . ? Se1 Ir2 Ir1 56.35(4) . . ? C1 Se1 Ir2 105.9(4) . . ? C1 Se1 Ir1 77.5(4) . . ? Ir2 Se1 Ir1 75.08(5) . . ? C2 Se2 Ir2 106.7(5) . . ? C2 Se2 Ir1 81.9(4) . . ? Ir2 Se2 Ir1 78.85(5) . . ? C2 C1 B5 111.0(12) . . ? C2 C1 B4 111.9(12) . . ? B5 C1 B4 65.0(11) . . ? C2 C1 B3 61.5(8) . . ? B5 C1 B3 118.5(12) . . ? B4 C1 B3 64.2(10) . . ? C2 C1 B6 63.6(9) . . ? B5 C1 B6 62.3(10) . . ? B4 C1 B6 118.8(12) . . ? B3 C1 B6 119.6(11) . . ? C2 C1 Se1 116.3(9) . . ? B5 C1 Se1 127.6(11) . . ? B4 C1 Se1 113.7(9) . . ? B3 C1 Se1 103.4(8) . . ? B6 C1 Se1 122.3(10) . . ? C1 C2 B11 112.0(12) . . ? C1 C2 B7 111.7(12) . . ? B11 C2 B7 65.2(10) . . ? C1 C2 B3 62.7(9) . . ? B11 C2 B3 119.1(12) . . ? B7 C2 B3 63.4(9) . . ? C1 C2 B6 62.9(9) . . ? B11 C2 B6 63.2(10) . . ? B7 C2 B6 118.7(13) . . ? B3 C2 B6 120.0(12) . . ? C1 C2 Se2 114.3(10) . . ? B11 C2 Se2 130.2(10) . . ? B7 C2 Se2 111.8(11) . . ? B3 C2 Se2 98.1(8) . . ? B6 C2 Se2 126.1(10) . . ? C2 B3 C1 55.8(8) . . ? C2 B3 B8 101.0(10) . . ? C1 B3 B8 100.3(11) . . ? C2 B3 B7 57.3(8) . . ? C1 B3 B7 101.5(11) . . ? B8 B3 B7 59.0(9) . . ? C2 B3 B4 100.8(11) . . ? C1 B3 B4 56.0(9) . . ? B8 B3 B4 58.8(10) . . ? B7 B3 B4 105.3(12) . . ? C2 B3 Ir1 102.2(9) . . ? C1 B3 Ir1 101.9(8) . . ? B8 B3 Ir1 154.2(11) . . ? B7 B3 Ir1 127.8(11) . . ? B4 B3 Ir1 126.4(10) . . ? C1 B4 B8 103.7(12) . . ? C1 B4 B9 103.2(13) . . ? B8 B4 B9 60.4(11) . . ? C1 B4 B5 57.5(10) . . ? B8 B4 B5 107.5(13) . . ? B9 B4 B5 59.6(11) . . ? C1 B4 B3 59.8(9) . . ? B8 B4 B3 59.5(9) . . ? B9 B4 B3 108.5(13) . . ? B5 B4 B3 108.6(13) . . ? C1 B5 B10 104.7(13) . . ? C1 B5 B9 103.3(13) . . ? B10 B5 B9 61.2(11) . . ? C1 B5 B4 57.5(9) . . ? B10 B5 B4 108.9(15) . . ? B9 B5 B4 59.7(11) . . ? C1 B5 B6 62.3(10) . . ? B10 B5 B6 60.3(11) . . ? B9 B5 B6 111.4(15) . . ? B4 B5 B6 112.3(13) . . ? O1 B6 B10 136.2(16) . . ? O1 B6 C1 119.4(15) . . ? B10 B6 C1 98.8(12) . . ? O1 B6 B5 125.9(17) . . ? B10 B6 B5 59.2(11) . . ? C1 B6 B5 55.4(9) . . ? O1 B6 C2 121.6(15) . . ? B10 B6 C2 97.6(13) . . ? C1 B6 C2 53.5(8) . . ? B5 B6 C2 97.7(12) . . ? O1 B6 B11 128.9(15) . . ? B10 B6 B11 58.1(11) . . ? C1 B6 B11 97.6(11) . . ? B5 B6 B11 103.5(14) . . ? C2 B6 B11 54.5(9) . . ? C2 B7 B8 103.4(12) . . ? C2 B7 B12 102.4(13) . . ? B8 B7 B12 61.4(11) . . ? C2 B7 B3 59.3(9) . . ? B8 B7 B3 60.1(9) . . ? B12 B7 B3 109.6(13) . . ? C2 B7 B11 56.8(9) . . ? B8 B7 B11 108.7(13) . . ? B12 B7 B11 59.8(11) . . ? B3 B7 B11 108.6(12) . . ? B7 B8 B4 109.2(13) . . ? B7 B8 B3 61.0(9) . . ? B4 B8 B3 61.7(10) . . ? B7 B8 B9 107.6(12) . . ? B4 B8 B9 60.2(11) . . ? B3 B8 B9 110.1(14) . . ? B7 B8 B12 59.6(10) . . ? B4 B8 B12 107.2(13) . . ? B3 B8 B12 108.9(12) . . ? B9 B8 B12 58.9(10) . . ? B12 B9 B5 106.7(15) . . ? B12 B9 B4 108.3(15) . . ? B5 B9 B4 60.8(11) . . ? B12 B9 B8 61.1(11) . . ? B5 B9 B8 107.7(14) . . ? B4 B9 B8 59.4(10) . . ? B12 B9 B10 59.0(11) . . ? B5 B9 B10 59.3(11) . . ? B4 B9 B10 108.3(15) . . ? B8 B9 B10 108.0(14) . . ? B11 B10 B12 61.0(12) . . ? B11 B10 B5 107.5(12) . . ? B12 B10 B5 107.0(13) . . ? B11 B10 B6 61.8(11) . . ? B12 B10 B6 111.9(14) . . ? B5 B10 B6 60.6(11) . . ? B11 B10 B9 107.9(14) . . ? B12 B10 B9 59.2(12) . . ? B5 B10 B9 59.5(11) . . ? B6 B10 B9 110.3(12) . . ? C2 B11 B10 104.8(11) . . ? C2 B11 B12 102.7(11) . . ? B10 B11 B12 59.6(11) . . ? C2 B11 B7 58.1(9) . . ? B10 B11 B7 107.7(13) . . ? B12 B11 B7 59.0(10) . . ? C2 B11 B6 62.3(10) . . ? B10 B11 B6 60.1(11) . . ? B12 B11 B6 109.4(13) . . ? B7 B11 B6 112.0(11) . . ? B10 B12 B9 61.8(11) . . ? B10 B12 B7 109.2(14) . . ? B9 B12 B7 108.2(14) . . ? B10 B12 B11 59.4(11) . . ? B9 B12 B11 108.7(15) . . ? B7 B12 B11 61.1(10) . . ? B10 B12 B8 109.4(14) . . ? B9 B12 B8 60.1(10) . . ? B7 B12 B8 59.0(10) . . ? B11 B12 B8 107.9(13) . . ? C4 C3 C10 126.5(19) . . ? C4 C3 Ir2 69.6(10) . . ? C10 C3 Ir2 113.0(13) . . ? C3 C4 C5 122.9(18) . . ? C3 C4 Ir2 71.1(9) . . ? C5 C4 Ir2 114.9(14) . . ? C4 C5 C6 115.5(19) . . ? C7 C6 C5 111.5(17) . . ? C8 C7 C6 125.0(17) . . ? C8 C7 Ir2 72.1(10) . . ? C6 C7 Ir2 115.1(14) . . ? C7 C8 C9 122.4(18) . . ? C7 C8 Ir2 69.3(9) . . ? C9 C8 Ir2 112.7(14) . . ? C8 C9 C10 116.5(17) . . ? C3 C10 C9 112.5(18) . . ? B6 O1 C13 123.9(16) . . ? O1 C13 C14 114.1(18) . . ? C17 Ir3 C16 40.2(7) . . ? C17 Ir3 C15 65.2(7) . . ? C16 Ir3 C15 37.9(7) . . ? C17 Ir3 C18 37.7(6) . . ? C16 Ir3 C18 64.8(6) . . ? C15 Ir3 C18 64.7(6) . . ? C17 Ir3 C19 63.5(6) . . ? C16 Ir3 C19 63.2(7) . . ? C15 Ir3 C19 37.9(6) . . ? C18 Ir3 C19 38.3(6) . . ? C17 Ir3 Se4 133.8(5) . . ? C16 Ir3 Se4 103.1(5) . . ? C15 Ir3 Se4 104.6(5) . . ? C18 Ir3 Se4 167.7(4) . . ? C19 Ir3 Se4 135.5(5) . . ? C17 Ir3 Se3 108.4(5) . . ? C16 Ir3 Se3 143.6(7) . . ? C15 Ir3 Se3 165.5(5) . . ? C18 Ir3 Se3 102.1(4) . . ? C19 Ir3 Se3 127.9(5) . . ? Se4 Ir3 Se3 89.20(6) . . ? C17 Ir3 Ir1 167.4(5) . . ? C16 Ir3 Ir1 152.3(6) . . ? C15 Ir3 Ir1 125.2(5) . . ? C18 Ir3 Ir1 136.2(4) . . ? C19 Ir3 Ir1 119.2(4) . . ? Se4 Ir3 Ir1 54.35(4) . . ? Se3 Ir3 Ir1 59.69(4) . . ? C11 Se3 Ir3 104.7(4) . . ? C11 Se3 Ir1 78.1(4) . . ? Ir3 Se3 Ir1 69.86(5) . . ? C12 Se4 Ir3 106.5(5) . . ? C12 Se4 Ir1 83.7(4) . . ? Ir3 Se4 Ir1 74.27(5) . . ? C12 C11 B14 110.1(11) . . ? C12 C11 B15 112.0(11) . . ? B14 C11 B15 63.6(10) . . ? C12 C11 B13 60.8(9) . . ? B14 C11 B13 63.8(9) . . ? B15 C11 B13 118.0(11) . . ? C12 C11 B16 62.9(10) . . ? B14 C11 B16 115.7(12) . . ? B15 C11 B16 62.8(10) . . ? B13 C11 B16 117.4(12) . . ? C12 C11 Se3 118.2(9) . . ? B14 C11 Se3 113.2(10) . . ? B15 C11 Se3 125.9(11) . . ? B13 C11 Se3 103.5(8) . . ? B16 C11 Se3 126.1(9) . . ? C11 C12 B17 112.3(10) . . ? C11 C12 B13 62.1(9) . . ? B17 C12 B13 64.5(9) . . ? C11 C12 B21 111.4(12) . . ? B17 C12 B21 64.4(10) . . ? B13 C12 B21 118.6(11) . . ? C11 C12 B16 61.1(9) . . ? B17 C12 B16 116.9(12) . . ? B13 C12 B16 116.9(12) . . ? B21 C12 B16 63.0(10) . . ? C11 C12 Se4 113.2(9) . . ? B17 C12 Se4 111.3(10) . . ? B13 C12 Se4 96.6(9) . . ? B21 C12 Se4 132.4(11) . . ? B16 C12 Se4 129.4(9) . . ? C12 B13 C11 57.0(8) . . ? C12 B13 B14 101.8(11) . . ? C11 B13 B14 56.9(9) . . ? C12 B13 B18 102.1(12) . . ? C11 B13 B18 102.3(11) . . ? B14 B13 B18 58.6(10) . . ? C12 B13 B17 57.3(9) . . ? C11 B13 B17 102.8(11) . . ? B14 B13 B17 104.7(12) . . ? B18 B13 B17 58.8(10) . . ? C12 B13 Ir1 102.5(9) . . ? C11 B13 Ir1 101.6(8) . . ? B14 B13 Ir1 127.1(11) . . ? B18 B13 Ir1 152.4(10) . . ? B17 B13 Ir1 128.0(11) . . ? C11 B14 B19 104.8(13) . . ? C11 B14 B18 105.9(13) . . ? B19 B14 B18 61.0(11) . . ? C11 B14 B15 59.3(9) . . ? B19 B14 B15 60.6(10) . . ? B18 B14 B15 110.8(14) . . ? C11 B14 B13 59.3(9) . . ? B19 B14 B13 109.7(14) . . ? B18 B14 B13 60.9(10) . . ? B15 B14 B13 110.6(12) . . ? C11 B15 B20 102.9(13) . . ? C11 B15 B19 101.4(12) . . ? B20 B15 B19 60.1(11) . . ? C11 B15 B14 57.0(8) . . ? B20 B15 B14 106.4(13) . . ? B19 B15 B14 58.3(10) . . ? C11 B15 B16 58.8(9) . . ? B20 B15 B16 59.5(11) . . ? B19 B15 B16 107.1(14) . . ? B14 B15 B16 106.9(13) . . ? C11 B16 C12 56.0(9) . . ? C11 B16 B20 102.7(12) . . ? C12 B16 B20 101.8(13) . . ? C11 B16 B15 58.4(9) . . ? C12 B16 B15 103.1(12) . . ? B20 B16 B15 59.5(11) . . ? C11 B16 B21 102.5(12) . . ? C12 B16 B21 57.1(10) . . ? B20 B16 B21 59.5(11) . . ? B15 B16 B21 107.2(12) . . ? C12 B17 B22 102.4(13) . . ? C12 B17 B18 104.1(12) . . ? B22 B17 B18 61.0(11) . . ? C12 B17 B21 58.2(9) . . ? B22 B17 B21 58.9(10) . . ? B18 B17 B21 108.7(14) . . ? C12 B17 B13 58.2(8) . . ? B22 B17 B13 108.3(13) . . ? B18 B17 B13 60.5(9) . . ? B21 B17 B13 108.2(11) . . ? B14 B18 B17 107.6(12) . . ? B14 B18 B19 58.8(11) . . ? B17 B18 B19 106.3(13) . . ? B14 B18 B22 104.7(13) . . ? B17 B18 B22 59.1(11) . . ? B19 B18 B22 58.0(11) . . ? B14 B18 B13 60.5(9) . . ? B17 B18 B13 60.7(9) . . ? B19 B18 B13 107.6(12) . . ? B22 B18 B13 106.9(12) . . ? B22 B19 B14 108.3(14) . . ? B22 B19 B20 60.3(12) . . ? B14 B19 B20 108.2(13) . . ? B22 B19 B18 61.4(12) . . ? B14 B19 B18 60.1(10) . . ? B20 B19 B18 110.3(15) . . ? B22 B19 B15 108.6(13) . . ? B14 B19 B15 61.1(10) . . ? B20 B19 B15 59.5(10) . . ? B18 B19 B15 110.5(12) . . ? B22 B20 B15 107.8(14) . . ? B22 B20 B16 108.3(15) . . ? B15 B20 B16 61.0(11) . . ? B22 B20 B21 59.3(11) . . ? B15 B20 B21 109.9(14) . . ? B16 B20 B21 61.3(11) . . ? B22 B20 B19 58.5(11) . . ? B15 B20 B19 60.3(11) . . ? B16 B20 B19 108.4(14) . . ? B21 B20 B19 106.8(13) . . ? C12 B21 B22 102.0(12) . . ? C12 B21 B20 103.8(13) . . ? B22 B21 B20 60.1(11) . . ? C12 B21 B17 57.4(9) . . ? B22 B21 B17 59.2(10) . . ? B20 B21 B17 107.9(13) . . ? C12 B21 B16 59.9(10) . . ? B22 B21 B16 107.2(14) . . ? B20 B21 B16 59.2(11) . . ? B17 B21 B16 108.6(12) . . ? B19 B22 B21 109.9(14) . . ? B19 B22 B17 109.0(14) . . ? B21 B22 B17 61.9(10) . . ? B19 B22 B20 61.1(12) . . ? B21 B22 B20 60.6(11) . . ? B17 B22 B20 110.4(13) . . ? B19 B22 B18 60.6(12) . . ? B21 B22 B18 110.2(12) . . ? B17 B22 B18 59.9(10) . . ? B20 B22 B18 110.2(15) . . ? C16 C15 C19 108.3(17) . . ? C16 C15 C20 126(2) . . ? C19 C15 C20 125(2) . . ? C16 C15 Ir3 69.3(10) . . ? C19 C15 Ir3 74.0(9) . . ? C20 C15 Ir3 127.2(12) . . ? C15 C16 C17 107.8(16) . . ? C15 C16 C21 128(2) . . ? C17 C16 C21 124(2) . . ? C15 C16 Ir3 72.8(9) . . ? C17 C16 Ir3 69.2(8) . . ? C21 C16 Ir3 125.5(12) . . ? C18 C17 C22 124.4(19) . . ? C18 C17 C16 108.9(16) . . ? C22 C17 C16 126.6(19) . . ? C18 C17 Ir3 74.7(8) . . ? C22 C17 Ir3 123.8(11) . . ? C16 C17 Ir3 70.6(9) . . ? C17 C18 C23 128.3(17) . . ? C17 C18 C19 107.1(16) . . ? C23 C18 C19 124.1(17) . . ? C17 C18 Ir3 67.7(9) . . ? C23 C18 Ir3 131.0(11) . . ? C19 C18 Ir3 72.7(8) . . ? C15 C19 C24 124.2(19) . . ? C15 C19 C18 107.7(16) . . ? C24 C19 C18 127.9(17) . . ? C15 C19 Ir3 68.1(9) . . ? C24 C19 Ir3 131.8(10) . . ? C18 C19 Ir3 69.0(9) . . ? C30 C25 C26 113(4) . . ? C30 C25 C31 118(4) . . ? C26 C25 C31 129(5) . . ? C25 C26 C27 123(5) . . ? C28 C27 C26 126(6) . . ? C27 C28 C29 111(5) . . ? C30 C29 C28 125(5) . . ? C25 C30 C29 122(4) . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 3.090 _refine_diff_density_min -1.760 _refine_diff_density_rms 0.220 # Attachment 'complex 4.cif' data_f41203a _database_code_depnum_ccdc_archive 'CCDC 262141' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H79 B30 Ir3 O Se6' _chemical_formula_weight 1974.71 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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.017(4) _cell_length_b 14.016(4) _cell_length_c 20.129(6) _cell_angle_alpha 96.771(4) _cell_angle_beta 105.979(4) _cell_angle_gamma 100.469(4) _cell_volume 3416.4(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 951 _cell_measurement_theta_min 2.279 _cell_measurement_theta_max 21.11 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.920 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1848 _exptl_absorpt_coefficient_mu 9.058 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4645 _exptl_absorpt_correction_T_max 0.6602 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21386 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0846 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.07 _diffrn_reflns_theta_max 25.01 _reflns_number_total 11780 _reflns_number_gt 7978 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0499P)^2^+0.8566P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11780 _refine_ls_number_parameters 685 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0802 _refine_ls_R_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.1218 _refine_ls_wR_factor_gt 0.1083 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 0.76182(4) 1.01766(3) 0.22060(2) 0.03876(13) Uani 1 1 d . . . Se1 Se 0.63472(10) 1.03152(8) 0.29224(5) 0.0395(3) Uani 1 1 d . . . Se2 Se 0.58914(9) 0.92136(8) 0.13490(5) 0.0362(3) Uani 1 1 d . . . C1 C 0.4976(8) 1.0452(7) 0.2274(6) 0.036(3) Uani 1 1 d . . . C2 C 0.4742(9) 0.9888(8) 0.1471(5) 0.037(3) Uani 1 1 d . . . B3 B 0.4254(10) 0.9185(9) 0.2047(7) 0.035(3) Uani 1 1 d . . . B4 B 0.3889(12) 1.0141(9) 0.2558(7) 0.045(3) Uani 1 1 d . . . H4 H 0.3924 1.0086 0.3104 0.054 Uiso 1 1 calc R . . B5 B 0.4254(12) 1.1295(11) 0.2320(8) 0.053(4) Uani 1 1 d . . . H5 H 0.4528 1.1981 0.2710 0.064 Uiso 1 1 calc R . . B6 B 0.4832(12) 1.1136(9) 0.1626(7) 0.044(3) Uani 1 1 d . . . H6 H 0.5477 1.1706 0.1557 0.052 Uiso 1 1 calc R . . B7 B 0.3839(12) 1.0325(11) 0.0910(7) 0.051(4) Uani 1 1 d . . . H7 H 0.3835 1.0380 0.0369 0.062 Uiso 1 1 calc R . . B8 B 0.3474(12) 0.9158(12) 0.1161(8) 0.054(4) Uani 1 1 d . . . H8 H 0.3235 0.8461 0.0785 0.064 Uiso 1 1 calc R . . B9 B 0.2887(12) 0.9346(10) 0.1846(8) 0.052(4) Uani 1 1 d . . . H9 H 0.2244 0.8778 0.1919 0.063 Uiso 1 1 calc R . . B10 B 0.2887(14) 1.0619(12) 0.2010(9) 0.066(5) Uani 1 1 d . . . H10 H 0.2239 1.0874 0.2186 0.079 Uiso 1 1 calc R . . B11 B 0.3465(13) 1.1220(11) 0.1452(8) 0.054(4) Uani 1 1 d . . . H11 H 0.3196 1.1868 0.1267 0.065 Uiso 1 1 calc R . . B12 B 0.2621(12) 1.0009(11) 0.1136(8) 0.052(4) Uani 1 1 d . . . H12 H 0.1811 0.9863 0.0740 0.063 Uiso 1 1 calc R . . C9 C 0.9074(10) 1.1307(9) 0.2791(6) 0.054(3) Uani 1 1 d . . . C10 C 0.9396(9) 1.0569(9) 0.2401(7) 0.050(3) Uani 1 1 d . . . C11 C 0.8863(11) 1.0526(9) 0.1668(7) 0.055(3) Uani 1 1 d . . . C12 C 0.8206(9) 1.1247(9) 0.1609(6) 0.045(3) Uani 1 1 d . . . C13 C 0.8342(10) 1.1732(7) 0.2313(7) 0.048(3) Uani 1 1 d . . . C14 C 0.9506(12) 1.1654(11) 0.3575(7) 0.081(5) Uani 1 1 d . . . H14A H 0.9491 1.1094 0.3807 0.121 Uiso 1 1 calc R . . H14B H 0.9056 1.2058 0.3718 0.121 Uiso 1 1 calc R . . H14C H 1.0246 1.2031 0.3698 0.121 Uiso 1 1 calc R . . C15 C 1.0212(11) 0.9998(10) 0.2694(8) 0.074(4) Uani 1 1 d . . . H15A H 1.0936 1.0410 0.2825 0.111 Uiso 1 1 calc R . . H15B H 1.0152 0.9441 0.2348 0.111 Uiso 1 1 calc R . . H15C H 1.0077 0.9773 0.3101 0.111 Uiso 1 1 calc R . . C16 C 0.9015(13) 0.9924(10) 0.1055(7) 0.079(5) Uani 1 1 d . . . H16A H 0.9522 1.0322 0.0875 0.119 Uiso 1 1 calc R . . H16B H 0.8323 0.9692 0.0695 0.119 Uiso 1 1 calc R . . H16C H 0.9300 0.9372 0.1201 0.119 Uiso 1 1 calc R . . C17 C 0.7550(12) 1.1536(10) 0.0938(7) 0.076(5) Uani 1 1 d . . . H17A H 0.8043 1.1921 0.0743 0.114 Uiso 1 1 calc R . . H17B H 0.7054 1.1916 0.1045 0.114 Uiso 1 1 calc R . . H17C H 0.7141 1.0951 0.0604 0.114 Uiso 1 1 calc R . . C18 C 0.7943(11) 1.2633(9) 0.2523(8) 0.073(4) Uani 1 1 d . . . H18A H 0.7723 1.2573 0.2937 0.109 Uiso 1 1 calc R . . H18B H 0.7329 1.2692 0.2148 0.109 Uiso 1 1 calc R . . H18C H 0.8523 1.3210 0.2618 0.109 Uiso 1 1 calc R . . Ir2 Ir 0.55896(4) 0.85318(3) 0.24166(2) 0.03277(12) Uani 1 1 d . . . Se3 Se 0.50455(9) 0.67980(8) 0.18870(5) 0.0362(3) Uani 1 1 d . . . Se4 Se 0.76384(9) 0.86026(8) 0.27031(6) 0.0390(3) Uani 1 1 d . . . C3 C 0.6466(8) 0.6463(7) 0.1872(6) 0.036(3) Uani 1 1 d . . . C4 C 0.7623(9) 0.7346(8) 0.2139(6) 0.043(3) Uani 1 1 d . . . B13 B 0.7487(11) 0.6476(9) 0.2640(7) 0.045(3) Uani 1 1 d . . . H13 H 0.7407 0.6637 0.3170 0.054 Uiso 1 1 calc R . . B14 B 0.6754(12) 0.5355(10) 0.2039(8) 0.054(4) Uani 1 1 d . . . H14 H 0.6203 0.4778 0.2183 0.064 Uiso 1 1 calc R . . B15 B 0.6457(12) 0.5658(10) 0.1181(8) 0.052(4) Uani 1 1 d . . . H15 H 0.5703 0.5277 0.0761 0.062 Uiso 1 1 calc R . . B16 B 0.6983(12) 0.6941(10) 0.1233(7) 0.048(4) Uani 1 1 d . . . B17 B 0.8743(12) 0.6854(11) 0.2469(8) 0.054(4) Uani 1 1 d . . . H17 H 0.9488 0.7251 0.2891 0.065 Uiso 1 1 calc R . . B18 B 0.8200(13) 0.5590(10) 0.2392(8) 0.056(4) Uani 1 1 d . . . H18 H 0.8593 0.5153 0.2765 0.068 Uiso 1 1 calc R . . B19 B 0.7565(13) 0.5059(12) 0.1491(9) 0.062(4) Uani 1 1 d . . . H19 H 0.7540 0.4294 0.1275 0.075 Uiso 1 1 calc R . . B20 B 0.7721(13) 0.6040(12) 0.1025(8) 0.061(4) Uani 1 1 d . . . H20 H 0.7804 0.5896 0.0495 0.074 Uiso 1 1 calc R . . B21 B 0.8465(12) 0.7151(11) 0.1627(8) 0.056(4) Uani 1 1 d . . . H21 H 0.9026 0.7740 0.1502 0.067 Uiso 1 1 calc R . . B22 B 0.8788(14) 0.6013(11) 0.1771(9) 0.065(4) Uani 1 1 d . . . H22 H 0.9569 0.5857 0.1732 0.078 Uiso 1 1 calc R . . O1 O 0.6486(7) 0.7546(6) 0.0850(4) 0.059(2) Uani 1 1 d . . . C7 C 0.6007(17) 0.7296(13) 0.0080(8) 0.103(7) Uani 1 1 d . . . H7A H 0.6280 0.7847 -0.0121 0.123 Uiso 1 1 calc R . . H7B H 0.6267 0.6736 -0.0088 0.123 Uiso 1 1 calc R . . C8 C 0.4866(15) 0.7069(15) -0.0170(10) 0.140(9) Uani 1 1 d . . . H8A H 0.4634 0.6926 -0.0674 0.210 Uiso 1 1 calc R . . H8B H 0.4595 0.7620 -0.0016 0.210 Uiso 1 1 calc R . . H8C H 0.4582 0.6504 0.0006 0.210 Uiso 1 1 calc R . . Ir3 Ir 0.41655(4) 0.61816(3) 0.27576(2) 0.03698(13) Uani 1 1 d . . . Se5 Se 0.47065(9) 0.79627(8) 0.32605(5) 0.0356(3) Uani 1 1 d . . . Se6 Se 0.56619(11) 0.58600(9) 0.37040(6) 0.0497(3) Uani 1 1 d . . . C5 C 0.5704(9) 0.8028(8) 0.4219(6) 0.044(3) Uani 1 1 d . . . C6 C 0.6072(10) 0.7016(8) 0.4439(6) 0.046(3) Uani 1 1 d . . . B23 B 0.7036(12) 0.7989(11) 0.4355(8) 0.058(4) Uani 1 1 d . . . H23 H 0.7450 0.7971 0.3947 0.069 Uiso 1 1 calc R . . B24 B 0.6663(13) 0.9059(11) 0.4666(7) 0.059(4) Uani 1 1 d . . . H24 H 0.6833 0.9743 0.4459 0.071 Uiso 1 1 calc R . . B25 B 0.5450(14) 0.8694(11) 0.4892(7) 0.058(4) Uani 1 1 d . . . H25 H 0.4836 0.9148 0.4832 0.070 Uiso 1 1 calc R . . B26 B 0.5060(13) 0.7397(10) 0.4720(7) 0.050(4) Uani 1 1 d . . . H26 H 0.4193 0.7003 0.4536 0.060 Uiso 1 1 calc R . . B27 B 0.7296(13) 0.7284(12) 0.5052(7) 0.060(4) Uani 1 1 d . . . H27 H 0.7888 0.6808 0.5101 0.071 Uiso 1 1 calc R . . B28 B 0.7690(13) 0.8623(12) 0.5215(7) 0.061(4) Uani 1 1 d . . . H28 H 0.8550 0.9029 0.5374 0.073 Uiso 1 1 calc R . . B29 B 0.6721(14) 0.9056(14) 0.5558(8) 0.075(5) Uani 1 1 d . . . H29 H 0.6942 0.9741 0.5945 0.090 Uiso 1 1 calc R . . B30 B 0.5722(14) 0.8012(12) 0.5585(7) 0.066(5) Uani 1 1 d . . . H30 H 0.5295 0.8021 0.5986 0.079 Uiso 1 1 calc R . . B31 B 0.6068(13) 0.6940(12) 0.5282(7) 0.059(4) Uani 1 1 d . . . H31 H 0.5861 0.6252 0.5477 0.071 Uiso 1 1 calc R . . B32 B 0.7126(13) 0.7977(12) 0.5792(7) 0.064(5) Uani 1 1 d . . . H32 H 0.7630 0.7967 0.6327 0.077 Uiso 1 1 calc R . . C19 C 0.3198(9) 0.4649(8) 0.2612(6) 0.046(3) Uani 1 1 d . . . C20 C 0.3019(10) 0.4979(8) 0.1948(6) 0.051(3) Uani 1 1 d . . . C21 C 0.2517(9) 0.5835(8) 0.1997(6) 0.049(3) Uani 1 1 d . . . C22 C 0.2407(9) 0.5996(9) 0.2696(7) 0.050(3) Uani 1 1 d . . . C23 C 0.2842(9) 0.5295(8) 0.3077(6) 0.047(3) Uani 1 1 d . . . C24 C 0.3688(12) 0.3774(8) 0.2794(8) 0.073(4) Uani 1 1 d . . . H24A H 0.3120 0.3183 0.2644 0.110 Uiso 1 1 calc R . . H24B H 0.4024 0.3868 0.3292 0.110 Uiso 1 1 calc R . . H24C H 0.4231 0.3720 0.2560 0.110 Uiso 1 1 calc R . . C25 C 0.3218(11) 0.4479(10) 0.1309(7) 0.073(4) Uani 1 1 d . . . H25A H 0.3863 0.4220 0.1449 0.109 Uiso 1 1 calc R . . H25B H 0.3320 0.4947 0.1008 0.109 Uiso 1 1 calc R . . H25C H 0.2599 0.3951 0.1062 0.109 Uiso 1 1 calc R . . C26 C 0.2069(11) 0.6328(11) 0.1394(8) 0.080(5) Uani 1 1 d . . . H26A H 0.1339 0.5969 0.1133 0.120 Uiso 1 1 calc R . . H26B H 0.2527 0.6341 0.1094 0.120 Uiso 1 1 calc R . . H26C H 0.2052 0.6991 0.1570 0.120 Uiso 1 1 calc R . . C27 C 0.1885(11) 0.6775(10) 0.2947(7) 0.069(4) Uani 1 1 d . . . H27A H 0.1210 0.6469 0.3018 0.103 Uiso 1 1 calc R . . H27B H 0.1737 0.7192 0.2602 0.103 Uiso 1 1 calc R . . H27C H 0.2372 0.7164 0.3382 0.103 Uiso 1 1 calc R . . C28 C 0.2793(13) 0.5146(10) 0.3780(7) 0.078(5) Uani 1 1 d . . . H28A H 0.2639 0.5718 0.4012 0.117 Uiso 1 1 calc R . . H28B H 0.3485 0.5044 0.4050 0.117 Uiso 1 1 calc R . . H28C H 0.2225 0.4579 0.3737 0.117 Uiso 1 1 calc R . . C29 C 0.044(3) 0.209(3) 0.017(2) 0.199(17) Uiso 0.70 1 d P . . H29A H 0.1095 0.1847 0.0211 0.299 Uiso 0.70 1 calc PR . . H29B H 0.0351 0.2500 -0.0176 0.299 Uiso 0.70 1 calc PR . . H29C H -0.0182 0.1539 0.0041 0.299 Uiso 0.70 1 calc PR . . C30 C 0.0497(12) 0.2501(10) 0.0668(6) 0.086(7) Uiso 0.70 1 d PG . . C31 C 0.0826(10) 0.2395(8) 0.1368(7) 0.052(5) Uiso 0.70 1 d PG . . H31A H 0.1169 0.1889 0.1496 0.063 Uiso 0.70 1 calc PR . . C32 C 0.0643(11) 0.3046(10) 0.1877(5) 0.087(7) Uiso 0.70 1 d PG . . H32A H 0.0863 0.2975 0.2345 0.104 Uiso 0.70 1 calc PR . . C33 C 0.0130(11) 0.3803(9) 0.1685(7) 0.072(6) Uiso 0.70 1 d PG . . H33A H 0.0007 0.4239 0.2026 0.086 Uiso 0.70 1 calc PR . . C34 C -0.0199(11) 0.3910(9) 0.0985(7) 0.082(7) Uiso 0.70 1 d PG . . H34A H -0.0542 0.4416 0.0857 0.098 Uiso 0.70 1 calc PR . . C35 C -0.0015(12) 0.3258(11) 0.0476(5) 0.098(8) Uiso 0.70 1 d PG . . H35A H -0.0235 0.3329 0.0008 0.118 Uiso 0.70 1 calc PR . . C36 C 0.747(3) 0.360(3) 0.441(2) 0.193(17) Uiso 0.70 1 d P . . H36A H 0.6834 0.3119 0.4114 0.289 Uiso 0.70 1 calc PR . . H36B H 0.7830 0.3938 0.4115 0.289 Uiso 0.70 1 calc PR . . H36C H 0.7248 0.4070 0.4695 0.289 Uiso 0.70 1 calc PR . . C37 C 0.7985(16) 0.3267(13) 0.4712(9) 0.110(9) Uiso 0.70 1 d PG . . C38 C 0.7568(11) 0.2308(13) 0.4777(8) 0.081(6) Uiso 0.70 1 d PG . . H38A H 0.6830 0.2016 0.4561 0.097 Uiso 0.70 1 calc PR . . C39 C 0.8253(16) 0.1787(10) 0.5167(9) 0.121(10) Uiso 0.70 1 d PG . . H39A H 0.7974 0.1145 0.5210 0.145 Uiso 0.70 1 calc PR . . C40 C 0.9356(14) 0.2223(16) 0.5491(9) 0.125(10) Uiso 0.70 1 d PG . . H40A H 0.9815 0.1874 0.5751 0.150 Uiso 0.70 1 calc PR . . C41 C 0.9774(12) 0.3181(16) 0.5425(10) 0.154(13) Uiso 0.70 1 d PG . . H41A H 1.0512 0.3473 0.5642 0.185 Uiso 0.70 1 calc PR . . C42 C 0.9088(17) 0.3703(11) 0.5036(11) 0.149(12) Uiso 0.70 1 d PG . . H42A H 0.9368 0.4344 0.4993 0.179 Uiso 0.70 1 calc PR . . 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 0.0417(3) 0.0355(3) 0.0365(3) 0.00773(19) 0.0107(2) 0.0032(2) Se1 0.0510(7) 0.0353(6) 0.0315(6) 0.0069(5) 0.0110(5) 0.0094(5) Se2 0.0422(7) 0.0356(6) 0.0316(6) 0.0075(5) 0.0119(5) 0.0089(5) C1 0.036(6) 0.025(6) 0.049(7) 0.011(5) 0.015(5) 0.008(5) C2 0.038(7) 0.037(6) 0.038(6) 0.005(5) 0.008(5) 0.017(5) B3 0.031(7) 0.036(7) 0.043(7) 0.016(6) 0.013(6) 0.011(6) B4 0.066(10) 0.040(8) 0.047(8) 0.018(6) 0.030(7) 0.028(7) B5 0.068(11) 0.052(9) 0.054(9) 0.009(7) 0.028(8) 0.036(8) B6 0.067(10) 0.024(7) 0.051(8) 0.017(6) 0.027(7) 0.018(6) B7 0.055(10) 0.063(10) 0.038(8) 0.022(7) 0.005(7) 0.024(8) B8 0.045(9) 0.064(10) 0.052(9) 0.021(8) 0.010(7) 0.013(8) B9 0.049(9) 0.035(8) 0.082(11) 0.017(7) 0.032(8) 0.010(7) B10 0.081(12) 0.069(11) 0.093(13) 0.053(10) 0.060(10) 0.050(10) B11 0.075(11) 0.052(9) 0.062(9) 0.029(7) 0.038(8) 0.042(8) B12 0.043(9) 0.069(10) 0.056(9) 0.035(8) 0.016(7) 0.026(8) C9 0.052(8) 0.050(8) 0.050(8) 0.004(6) 0.009(7) -0.003(7) C10 0.030(7) 0.045(7) 0.073(9) 0.017(7) 0.018(6) -0.007(6) C11 0.062(9) 0.043(7) 0.056(8) 0.017(6) 0.018(7) 0.001(6) C12 0.039(7) 0.047(7) 0.043(7) 0.011(6) 0.010(6) -0.009(6) C13 0.049(8) 0.018(6) 0.072(9) 0.009(6) 0.022(7) -0.011(5) C14 0.083(11) 0.082(11) 0.056(9) 0.003(8) -0.006(8) 0.011(9) C15 0.050(9) 0.067(10) 0.103(12) 0.029(9) 0.016(8) 0.010(7) C16 0.108(13) 0.067(10) 0.079(11) 0.013(8) 0.060(10) 0.010(9) C17 0.086(11) 0.066(10) 0.059(9) 0.031(7) 0.008(8) -0.018(8) C18 0.069(10) 0.032(7) 0.112(12) 0.002(7) 0.029(9) 0.002(7) Ir2 0.0384(3) 0.0309(2) 0.0303(2) 0.00861(18) 0.01026(19) 0.00904(19) Se3 0.0392(7) 0.0341(6) 0.0350(6) 0.0066(5) 0.0108(5) 0.0074(5) Se4 0.0442(7) 0.0372(6) 0.0348(6) 0.0070(5) 0.0101(5) 0.0094(5) C3 0.028(6) 0.032(6) 0.050(7) 0.006(5) 0.019(5) 0.001(5) C4 0.052(8) 0.037(6) 0.038(6) 0.010(5) 0.009(6) 0.011(6) B13 0.050(9) 0.037(8) 0.042(8) 0.006(6) 0.004(7) 0.009(6) B14 0.057(10) 0.036(8) 0.060(10) -0.005(7) 0.009(8) 0.012(7) B15 0.053(9) 0.043(8) 0.054(9) 0.002(7) 0.012(7) 0.010(7) B16 0.062(10) 0.053(9) 0.027(7) -0.007(6) 0.023(7) 0.001(8) B17 0.044(9) 0.060(10) 0.056(9) 0.006(8) 0.007(7) 0.023(8) B18 0.063(11) 0.042(9) 0.063(10) 0.011(7) 0.011(8) 0.018(8) B19 0.072(12) 0.052(10) 0.076(11) 0.012(8) 0.035(9) 0.029(9) B20 0.065(11) 0.068(11) 0.055(9) -0.005(8) 0.023(8) 0.026(9) B21 0.055(10) 0.060(10) 0.059(10) 0.005(8) 0.030(8) 0.015(8) B22 0.063(11) 0.057(10) 0.073(11) -0.002(8) 0.020(9) 0.021(9) O1 0.085(7) 0.060(6) 0.041(5) 0.011(4) 0.021(5) 0.033(5) C7 0.19(2) 0.094(13) 0.053(10) 0.026(9) 0.046(12) 0.081(14) C8 0.103(16) 0.130(19) 0.128(18) -0.017(14) -0.042(14) 0.025(14) Ir3 0.0409(3) 0.0332(2) 0.0372(3) 0.00967(19) 0.0115(2) 0.0074(2) Se5 0.0433(7) 0.0349(6) 0.0310(6) 0.0101(5) 0.0118(5) 0.0117(5) Se6 0.0588(8) 0.0438(7) 0.0480(7) 0.0160(6) 0.0099(6) 0.0199(6) C5 0.050(8) 0.047(7) 0.041(7) 0.020(5) 0.017(6) 0.007(6) C6 0.061(8) 0.037(7) 0.037(6) 0.009(5) 0.007(6) 0.013(6) B23 0.051(10) 0.068(11) 0.052(9) 0.022(8) 0.013(8) 0.005(8) B24 0.065(11) 0.055(10) 0.040(8) 0.006(7) 0.001(8) -0.003(8) B25 0.086(12) 0.055(10) 0.039(8) 0.006(7) 0.028(8) 0.015(9) B26 0.064(10) 0.048(9) 0.040(8) 0.017(7) 0.018(7) 0.009(7) B27 0.066(11) 0.069(11) 0.039(8) 0.022(8) 0.003(8) 0.014(9) B28 0.052(10) 0.087(12) 0.038(8) 0.020(8) 0.011(7) 0.003(9) B29 0.074(12) 0.079(13) 0.051(10) -0.010(9) 0.009(9) -0.005(10) B30 0.082(12) 0.086(12) 0.028(8) 0.002(8) 0.023(8) 0.010(10) B31 0.075(11) 0.074(11) 0.023(7) 0.019(7) 0.012(7) 0.006(9) B32 0.063(11) 0.085(12) 0.036(8) 0.027(8) 0.005(8) 0.000(9) C19 0.043(7) 0.034(7) 0.047(7) -0.002(6) 0.007(6) -0.006(5) C20 0.053(8) 0.030(6) 0.047(7) -0.010(5) 0.005(6) -0.021(6) C21 0.036(7) 0.041(7) 0.055(8) 0.011(6) 0.000(6) -0.008(6) C22 0.033(7) 0.054(8) 0.059(8) 0.000(6) 0.016(6) 0.002(6) C23 0.041(7) 0.044(7) 0.054(8) 0.011(6) 0.017(6) 0.001(6) C24 0.085(11) 0.026(7) 0.106(12) 0.015(7) 0.030(9) 0.002(7) C25 0.069(10) 0.062(9) 0.065(9) -0.024(7) 0.026(8) -0.027(7) C26 0.061(10) 0.084(11) 0.087(11) 0.047(9) 0.001(8) 0.011(8) C27 0.051(9) 0.072(10) 0.084(10) 0.005(8) 0.020(8) 0.024(7) C28 0.104(12) 0.079(11) 0.057(9) 0.026(8) 0.045(9) -0.007(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 C13 2.172(10) . ? Ir1 C9 2.174(12) . ? Ir1 C12 2.189(11) . ? Ir1 C10 2.190(11) . ? Ir1 C11 2.200(13) . ? Ir1 Se2 2.4625(13) . ? Ir1 Se1 2.4937(13) . ? Ir1 Se4 2.5291(13) . ? Se1 C1 1.956(10) . ? Se1 Ir2 2.4916(13) . ? Se2 C2 1.964(10) . ? Se2 Ir2 2.5492(12) . ? C1 C2 1.635(14) . ? C1 B5 1.647(16) . ? C1 B4 1.672(17) . ? C1 B6 1.698(15) . ? C1 B3 1.792(15) . ? C2 B7 1.651(16) . ? C2 B8 1.682(18) . ? C2 B6 1.716(15) . ? C2 B3 1.780(16) . ? B3 B9 1.776(18) . ? B3 B8 1.785(18) . ? B3 B4 1.804(17) . ? B3 Ir2 2.106(12) . ? B4 B9 1.75(2) . ? B4 B10 1.75(2) . ? B4 B5 1.761(19) . ? B5 B11 1.75(2) . ? B5 B10 1.76(2) . ? B5 B6 1.770(19) . ? B6 B11 1.75(2) . ? B6 B7 1.759(19) . ? B7 B12 1.76(2) . ? B7 B11 1.786(19) . ? B7 B8 1.79(2) . ? B8 B9 1.77(2) . ? B8 B12 1.77(2) . ? B9 B10 1.78(2) . ? B9 B12 1.784(19) . ? B10 B11 1.730(19) . ? B10 B12 1.77(2) . ? B11 B12 1.78(2) . ? C9 C10 1.417(17) . ? C9 C13 1.423(16) . ? C9 C14 1.508(17) . ? C10 C11 1.436(17) . ? C10 C15 1.481(16) . ? C11 C12 1.433(17) . ? C11 C16 1.490(17) . ? C12 C13 1.447(16) . ? C12 C17 1.529(16) . ? C13 C18 1.509(16) . ? Ir2 Se3 2.4271(13) . ? Ir2 Se5 2.4300(12) . ? Ir2 Se4 2.5491(14) . ? Se3 C3 1.996(10) . ? Se3 Ir3 2.4966(12) . ? Se4 C4 1.974(11) . ? C3 C4 1.676(15) . ? C3 B15 1.680(17) . ? C3 B14 1.713(17) . ? C3 B13 1.735(16) . ? C3 B16 1.753(16) . ? C4 B13 1.687(17) . ? C4 B17 1.727(17) . ? C4 B21 1.733(18) . ? C4 B16 1.759(16) . ? B13 B17 1.76(2) . ? B13 B18 1.784(19) . ? B13 B14 1.793(19) . ? B14 B18 1.77(2) . ? B14 B15 1.78(2) . ? B14 B19 1.79(2) . ? B15 B20 1.76(2) . ? B15 B16 1.783(19) . ? B15 B19 1.80(2) . ? B16 O1 1.346(16) . ? B16 B20 1.80(2) . ? B16 B21 1.83(2) . ? B17 B22 1.75(2) . ? B17 B21 1.75(2) . ? B17 B18 1.76(2) . ? B18 B22 1.74(2) . ? B18 B19 1.78(2) . ? B19 B20 1.77(2) . ? B19 B22 1.79(2) . ? B20 B22 1.75(2) . ? B20 B21 1.79(2) . ? B21 B22 1.76(2) . ? O1 C7 1.474(16) . ? C7 C8 1.39(2) . ? Ir3 C21 2.196(11) . ? Ir3 C20 2.197(10) . ? Ir3 C22 2.223(11) . ? Ir3 C23 2.225(11) . ? Ir3 C19 2.225(11) . ? Ir3 Se6 2.4707(13) . ? Ir3 Se5 2.4748(13) . ? Se5 C5 1.988(11) . ? Se6 C6 1.946(11) . ? C5 C6 1.648(15) . ? C5 B23 1.691(19) . ? C5 B24 1.695(18) . ? C5 B25 1.695(17) . ? C5 B26 1.706(17) . ? C6 B27 1.672(18) . ? C6 B26 1.713(19) . ? C6 B31 1.714(16) . ? C6 B23 1.735(19) . ? B23 B28 1.75(2) . ? B23 B24 1.76(2) . ? B23 B27 1.801(19) . ? B24 B28 1.74(2) . ? B24 B25 1.77(2) . ? B24 B29 1.78(2) . ? B25 B26 1.76(2) . ? B25 B29 1.76(2) . ? B25 B30 1.77(2) . ? B26 B30 1.75(2) . ? B26 B31 1.75(2) . ? B27 B32 1.77(2) . ? B27 B31 1.78(2) . ? B27 B28 1.82(2) . ? B28 B29 1.76(2) . ? B28 B32 1.78(2) . ? B29 B32 1.76(2) . ? B29 B30 1.79(2) . ? B30 B31 1.74(2) . ? B30 B32 1.77(2) . ? B31 B32 1.79(2) . ? C19 C20 1.438(16) . ? C19 C23 1.451(16) . ? C19 C24 1.518(16) . ? C20 C21 1.473(16) . ? C20 C25 1.498(16) . ? C21 C22 1.449(16) . ? C21 C26 1.498(16) . ? C22 C23 1.420(16) . ? C22 C27 1.496(16) . ? C23 C28 1.470(16) . ? C29 C30 1.07(4) . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C31 C32 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C36 C37 1.00(4) . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? 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 C13 Ir1 C9 38.2(4) . . ? C13 Ir1 C12 38.7(4) . . ? C9 Ir1 C12 64.2(4) . . ? C13 Ir1 C10 63.8(5) . . ? C9 Ir1 C10 37.9(4) . . ? C12 Ir1 C10 63.9(4) . . ? C13 Ir1 C11 64.2(5) . . ? C9 Ir1 C11 63.8(5) . . ? C12 Ir1 C11 38.1(4) . . ? C10 Ir1 C11 38.2(4) . . ? C13 Ir1 Se2 127.5(3) . . ? C9 Ir1 Se2 165.3(3) . . ? C12 Ir1 Se2 102.2(3) . . ? C10 Ir1 Se2 143.1(3) . . ? C11 Ir1 Se2 109.5(3) . . ? C13 Ir1 Se1 99.0(3) . . ? C9 Ir1 Se1 103.1(3) . . ? C12 Ir1 Se1 128.0(3) . . ? C10 Ir1 Se1 135.8(3) . . ? C11 Ir1 Se1 163.2(3) . . ? Se2 Ir1 Se1 80.45(4) . . ? C13 Ir1 Se4 148.1(3) . . ? C9 Ir1 Se4 110.5(3) . . ? C12 Ir1 Se4 151.9(3) . . ? C10 Ir1 Se4 94.5(3) . . ? C11 Ir1 Se4 113.9(3) . . ? Se2 Ir1 Se4 84.10(4) . . ? Se1 Ir1 Se4 79.91(4) . . ? C1 Se1 Ir2 82.7(3) . . ? C1 Se1 Ir1 106.0(3) . . ? Ir2 Se1 Ir1 83.88(4) . . ? C2 Se2 Ir1 106.3(3) . . ? C2 Se2 Ir2 81.7(3) . . ? Ir1 Se2 Ir2 83.32(4) . . ? C2 C1 B5 112.8(9) . . ? C2 C1 B4 111.2(9) . . ? B5 C1 B4 64.1(8) . . ? C2 C1 B6 62.0(7) . . ? B5 C1 B6 63.9(7) . . ? B4 C1 B6 116.7(9) . . ? C2 C1 B3 62.4(7) . . ? B5 C1 B3 117.7(9) . . ? B4 C1 B3 62.7(7) . . ? B6 C1 B3 117.6(8) . . ? C2 C1 Se1 113.3(7) . . ? B5 C1 Se1 130.4(8) . . ? B4 C1 Se1 113.4(7) . . ? B6 C1 Se1 127.1(8) . . ? B3 C1 Se1 99.3(6) . . ? C1 C2 B7 110.8(8) . . ? C1 C2 B8 111.0(9) . . ? B7 C2 B8 64.9(8) . . ? C1 C2 B6 60.8(6) . . ? B7 C2 B6 63.0(8) . . ? B8 C2 B6 116.8(9) . . ? C1 C2 B3 63.1(6) . . ? B7 C2 B3 117.2(9) . . ? B8 C2 B3 62.0(7) . . ? B6 C2 B3 117.3(8) . . ? C1 C2 Se2 113.8(7) . . ? B7 C2 Se2 131.6(8) . . ? B8 C2 Se2 113.3(8) . . ? B6 C2 Se2 127.4(8) . . ? B3 C2 Se2 99.3(6) . . ? B9 B3 C2 100.2(8) . . ? B9 B3 B8 59.5(8) . . ? C2 B3 B8 56.3(7) . . ? B9 B3 C1 99.3(8) . . ? C2 B3 C1 54.5(6) . . ? B8 B3 C1 99.7(8) . . ? B9 B3 B4 58.5(7) . . ? C2 B3 B4 99.1(8) . . ? B8 B3 B4 104.7(9) . . ? C1 B3 B4 55.4(7) . . ? B9 B3 Ir2 158.2(8) . . ? C2 B3 Ir2 100.1(6) . . ? B8 B3 Ir2 128.5(8) . . ? C1 B3 Ir2 98.8(6) . . ? B4 B3 Ir2 125.2(8) . . ? C1 B4 B9 105.3(9) . . ? C1 B4 B10 103.2(9) . . ? B9 B4 B10 61.0(9) . . ? C1 B4 B5 57.3(7) . . ? B9 B4 B5 109.6(10) . . ? B10 B4 B5 60.1(8) . . ? C1 B4 B3 61.9(7) . . ? B9 B4 B3 59.9(7) . . ? B10 B4 B3 110.0(10) . . ? B5 B4 B3 111.4(9) . . ? C1 B5 B11 104.1(9) . . ? C1 B5 B10 103.9(10) . . ? B11 B5 B10 59.2(9) . . ? C1 B5 B4 58.6(7) . . ? B11 B5 B4 107.2(11) . . ? B10 B5 B4 59.7(8) . . ? C1 B5 B6 59.5(7) . . ? B11 B5 B6 59.5(8) . . ? B10 B5 B6 107.3(11) . . ? B4 B5 B6 108.7(9) . . ? C1 B6 C2 57.2(6) . . ? C1 B6 B11 102.0(9) . . ? C2 B6 B11 103.2(10) . . ? C1 B6 B7 102.9(9) . . ? C2 B6 B7 56.7(7) . . ? B11 B6 B7 61.3(8) . . ? C1 B6 B5 56.7(7) . . ? C2 B6 B5 103.2(9) . . ? B11 B6 B5 59.6(8) . . ? B7 B6 B5 108.2(11) . . ? C2 B7 B6 60.3(7) . . ? C2 B7 B12 104.4(10) . . ? B6 B7 B12 108.5(10) . . ? C2 B7 B11 104.2(9) . . ? B6 B7 B11 59.0(8) . . ? B12 B7 B11 60.3(9) . . ? C2 B7 B8 58.4(7) . . ? B6 B7 B8 109.4(9) . . ? B12 B7 B8 59.7(8) . . ? B11 B7 B8 107.5(10) . . ? C2 B8 B9 104.6(10) . . ? C2 B8 B12 102.9(10) . . ? B9 B8 B12 60.6(8) . . ? C2 B8 B3 61.7(7) . . ? B9 B8 B3 60.0(8) . . ? B12 B8 B3 110.0(10) . . ? C2 B8 B7 56.7(7) . . ? B9 B8 B7 107.7(11) . . ? B12 B8 B7 59.4(8) . . ? B3 B8 B7 110.1(10) . . ? B4 B9 B8 107.8(10) . . ? B4 B9 B3 61.6(8) . . ? B8 B9 B3 60.5(7) . . ? B4 B9 B10 59.6(8) . . ? B8 B9 B10 107.5(10) . . ? B3 B9 B10 110.1(10) . . ? B4 B9 B12 107.4(10) . . ? B8 B9 B12 59.7(8) . . ? B3 B9 B12 109.6(10) . . ? B10 B9 B12 59.8(8) . . ? B11 B10 B4 108.3(11) . . ? B11 B10 B5 60.1(9) . . ? B4 B10 B5 60.2(8) . . ? B11 B10 B12 61.1(9) . . ? B4 B10 B12 107.8(10) . . ? B5 B10 B12 108.9(10) . . ? B11 B10 B9 109.5(11) . . ? B4 B10 B9 59.5(8) . . ? B5 B10 B9 108.5(10) . . ? B12 B10 B9 60.3(9) . . ? B10 B11 B6 109.7(10) . . ? B10 B11 B5 60.8(9) . . ? B6 B11 B5 60.9(8) . . ? B10 B11 B12 60.6(9) . . ? B6 B11 B12 108.2(9) . . ? B5 B11 B12 109.0(10) . . ? B10 B11 B7 107.9(10) . . ? B6 B11 B7 59.7(7) . . ? B5 B11 B7 108.0(9) . . ? B12 B11 B7 59.2(8) . . ? B7 B12 B8 60.9(8) . . ? B7 B12 B10 107.0(11) . . ? B8 B12 B10 107.5(10) . . ? B7 B12 B11 60.5(8) . . ? B8 B12 B11 108.7(10) . . ? B10 B12 B11 58.2(8) . . ? B7 B12 B9 108.1(10) . . ? B8 B12 B9 59.7(8) . . ? B10 B12 B9 59.9(8) . . ? B11 B12 B9 106.8(10) . . ? C10 C9 C13 108.6(11) . . ? C10 C9 C14 126.2(12) . . ? C13 C9 C14 125.0(12) . . ? C10 C9 Ir1 71.7(7) . . ? C13 C9 Ir1 70.8(6) . . ? C14 C9 Ir1 127.5(9) . . ? C9 C10 C11 108.3(11) . . ? C9 C10 C15 125.8(12) . . ? C11 C10 C15 125.7(13) . . ? C9 C10 Ir1 70.4(7) . . ? C11 C10 Ir1 71.3(7) . . ? C15 C10 Ir1 127.8(8) . . ? C12 C11 C10 107.8(11) . . ? C12 C11 C16 124.0(12) . . ? C10 C11 C16 128.0(13) . . ? C12 C11 Ir1 70.5(7) . . ? C10 C11 Ir1 70.5(7) . . ? C16 C11 Ir1 128.6(9) . . ? C11 C12 C13 107.5(10) . . ? C11 C12 C17 127.6(11) . . ? C13 C12 C17 124.7(12) . . ? C11 C12 Ir1 71.4(7) . . ? C13 C12 Ir1 70.0(6) . . ? C17 C12 Ir1 127.8(8) . . ? C9 C13 C12 107.9(11) . . ? C9 C13 C18 124.1(12) . . ? C12 C13 C18 127.4(12) . . ? C9 C13 Ir1 71.0(6) . . ? C12 C13 Ir1 71.3(6) . . ? C18 C13 Ir1 130.5(8) . . ? B3 Ir2 Se3 108.3(3) . . ? B3 Ir2 Se5 87.0(3) . . ? Se3 Ir2 Se5 83.07(4) . . ? B3 Ir2 Se1 76.3(3) . . ? Se3 Ir2 Se1 173.35(4) . . ? Se5 Ir2 Se1 102.17(4) . . ? B3 Ir2 Se4 149.3(3) . . ? Se3 Ir2 Se4 94.46(4) . . ? Se5 Ir2 Se4 116.75(4) . . ? Se1 Ir2 Se4 79.56(4) . . ? B3 Ir2 Se2 75.0(3) . . ? Se3 Ir2 Se2 97.54(4) . . ? Se5 Ir2 Se2 161.23(4) . . ? Se1 Ir2 Se2 78.83(4) . . ? Se4 Ir2 Se2 81.96(4) . . ? C3 Se3 Ir2 103.0(3) . . ? C3 Se3 Ir3 118.5(3) . . ? Ir2 Se3 Ir3 97.82(4) . . ? C4 Se4 Ir1 122.4(3) . . ? C4 Se4 Ir2 100.8(3) . . ? Ir1 Se4 Ir2 82.01(4) . . ? C4 C3 B15 110.7(9) . . ? C4 C3 B14 110.0(9) . . ? B15 C3 B14 63.4(8) . . ? C4 C3 B13 59.3(7) . . ? B15 C3 B13 114.1(9) . . ? B14 C3 B13 62.6(7) . . ? C4 C3 B16 61.7(7) . . ? B15 C3 B16 62.5(7) . . ? B14 C3 B16 115.0(9) . . ? B13 C3 B16 112.9(9) . . ? C4 C3 Se3 120.1(7) . . ? B15 C3 Se3 117.6(8) . . ? B14 C3 Se3 122.0(8) . . ? B13 C3 Se3 121.7(7) . . ? B16 C3 Se3 113.5(7) . . ? C3 C4 B13 62.1(7) . . ? C3 C4 B17 110.6(9) . . ? B13 C4 B17 62.2(8) . . ? C3 C4 B21 110.6(9) . . ? B13 C4 B21 112.9(9) . . ? B17 C4 B21 60.8(8) . . ? C3 C4 B16 61.3(7) . . ? B13 C4 B16 115.1(9) . . ? B17 C4 B16 113.5(9) . . ? B21 C4 B16 63.1(8) . . ? C3 C4 Se4 118.5(7) . . ? B13 C4 Se4 106.4(7) . . ? B17 C4 Se4 114.3(8) . . ? B21 C4 Se4 127.2(8) . . ? B16 C4 Se4 127.1(8) . . ? C4 B13 C3 58.6(7) . . ? C4 B13 B17 60.0(8) . . ? C3 B13 B17 106.1(9) . . ? C4 B13 B18 105.5(10) . . ? C3 B13 B18 104.1(9) . . ? B17 B13 B18 59.3(8) . . ? C4 B13 B14 105.8(10) . . ? C3 B13 B14 58.1(7) . . ? B17 B13 B14 107.5(10) . . ? B18 B13 B14 59.4(8) . . ? C3 B14 B18 105.5(10) . . ? C3 B14 B15 57.4(7) . . ? B18 B14 B15 107.2(11) . . ? C3 B14 B19 105.6(11) . . ? B18 B14 B19 59.9(9) . . ? B15 B14 B19 60.6(8) . . ? C3 B14 B13 59.3(7) . . ? B18 B14 B13 60.1(8) . . ? B15 B14 B13 106.6(10) . . ? B19 B14 B13 108.3(11) . . ? C3 B15 B20 106.3(10) . . ? C3 B15 B14 59.2(7) . . ? B20 B15 B14 107.0(11) . . ? C3 B15 B16 60.7(7) . . ? B20 B15 B16 61.0(8) . . ? B14 B15 B16 110.1(10) . . ? C3 B15 B19 106.4(10) . . ? B20 B15 B19 59.5(9) . . ? B14 B15 B19 59.8(8) . . ? B16 B15 B19 110.1(11) . . ? O1 B16 C3 120.7(11) . . ? O1 B16 C4 119.2(10) . . ? C3 B16 C4 57.0(6) . . ? O1 B16 B15 126.4(11) . . ? C3 B16 B15 56.7(7) . . ? C4 B16 B15 102.4(9) . . ? O1 B16 B20 131.7(11) . . ? C3 B16 B20 101.7(10) . . ? C4 B16 B20 102.3(10) . . ? B15 B16 B20 58.9(8) . . ? O1 B16 B21 124.0(11) . . ? C3 B16 B21 103.0(9) . . ? C4 B16 B21 57.8(7) . . ? B15 B16 B21 105.8(10) . . ? B20 B16 B21 59.1(8) . . ? C4 B17 B22 105.7(10) . . ? C4 B17 B21 59.8(7) . . ? B22 B17 B21 60.4(9) . . ? C4 B17 B18 105.1(10) . . ? B22 B17 B18 59.7(9) . . ? B21 B17 B18 108.5(11) . . ? C4 B17 B13 57.8(7) . . ? B22 B17 B13 108.5(11) . . ? B21 B17 B13 108.4(10) . . ? B18 B17 B13 60.9(8) . . ? B22 B18 B17 59.9(8) . . ? B22 B18 B14 108.8(11) . . ? B17 B18 B14 108.8(10) . . ? B22 B18 B19 61.0(9) . . ? B17 B18 B19 109.5(11) . . ? B14 B18 B19 60.5(8) . . ? B22 B18 B13 107.7(10) . . ? B17 B18 B13 59.8(8) . . ? B14 B18 B13 60.5(8) . . ? B19 B18 B13 109.2(10) . . ? B20 B19 B18 105.6(11) . . ? B20 B19 B22 59.1(9) . . ? B18 B19 B22 58.5(9) . . ? B20 B19 B14 106.5(10) . . ? B18 B19 B14 59.6(8) . . ? B22 B19 B14 106.2(11) . . ? B20 B19 B15 59.1(8) . . ? B18 B19 B15 106.2(10) . . ? B22 B19 B15 105.8(11) . . ? B14 B19 B15 59.6(8) . . ? B22 B20 B15 109.1(12) . . ? B22 B20 B19 61.0(9) . . ? B15 B20 B19 61.4(9) . . ? B22 B20 B21 59.5(8) . . ? B15 B20 B21 108.5(10) . . ? B19 B20 B21 109.6(11) . . ? B22 B20 B16 109.7(10) . . ? B15 B20 B16 60.1(8) . . ? B19 B20 B16 111.0(11) . . ? B21 B20 B16 61.3(8) . . ? C4 B21 B17 59.4(7) . . ? C4 B21 B22 104.9(11) . . ? B17 B21 B22 59.7(9) . . ? C4 B21 B20 103.8(10) . . ? B17 B21 B20 106.8(11) . . ? B22 B21 B20 59.3(9) . . ? C4 B21 B16 59.2(7) . . ? B17 B21 B16 109.1(10) . . ? B22 B21 B16 108.2(11) . . ? B20 B21 B16 59.7(8) . . ? B18 B22 B17 60.4(9) . . ? B18 B22 B20 107.8(12) . . ? B17 B22 B20 108.6(11) . . ? B18 B22 B21 108.7(11) . . ? B17 B22 B21 60.0(8) . . ? B20 B22 B21 61.2(9) . . ? B18 B22 B19 60.4(9) . . ? B17 B22 B19 109.5(12) . . ? B20 B22 B19 59.9(9) . . ? B21 B22 B19 110.0(11) . . ? B16 O1 C7 122.6(10) . . ? C8 C7 O1 115.7(16) . . ? C21 Ir3 C20 39.2(4) . . ? C21 Ir3 C22 38.3(4) . . ? C20 Ir3 C22 64.1(5) . . ? C21 Ir3 C23 64.0(4) . . ? C20 Ir3 C23 64.1(4) . . ? C22 Ir3 C23 37.2(4) . . ? C21 Ir3 C19 64.1(4) . . ? C20 Ir3 C19 38.0(4) . . ? C22 Ir3 C19 62.9(4) . . ? C23 Ir3 C19 38.1(4) . . ? C21 Ir3 Se6 154.8(3) . . ? C20 Ir3 Se6 121.4(3) . . ? C22 Ir3 Se6 127.6(3) . . ? C23 Ir3 Se6 94.2(3) . . ? C19 Ir3 Se6 91.1(3) . . ? C21 Ir3 Se5 109.7(3) . . ? C20 Ir3 Se5 147.9(3) . . ? C22 Ir3 Se5 96.1(3) . . ? C23 Ir3 Se5 116.0(3) . . ? C19 Ir3 Se5 154.0(3) . . ? Se6 Ir3 Se5 90.66(4) . . ? C21 Ir3 Se3 92.6(3) . . ? C20 Ir3 Se3 91.2(3) . . ? C22 Ir3 Se3 126.8(3) . . ? C23 Ir3 Se3 154.3(3) . . ? C19 Ir3 Se3 123.5(3) . . ? Se6 Ir3 Se3 105.59(5) . . ? Se5 Ir3 Se3 80.76(4) . . ? C5 Se5 Ir2 115.6(3) . . ? C5 Se5 Ir3 103.9(3) . . ? Ir2 Se5 Ir3 98.33(4) . . ? C6 Se6 Ir3 104.9(3) . . ? C6 C5 B23 62.6(8) . . ? C6 C5 B24 112.1(9) . . ? B23 C5 B24 62.5(9) . . ? C6 C5 B25 111.2(9) . . ? B23 C5 B25 114.6(10) . . ? B24 C5 B25 62.8(9) . . ? C6 C5 B26 61.4(7) . . ? B23 C5 B26 115.5(9) . . ? B24 C5 B26 114.8(10) . . ? B25 C5 B26 62.4(8) . . ? C6 C5 Se5 118.8(7) . . ? B23 C5 Se5 121.4(8) . . ? B24 C5 Se5 122.4(8) . . ? B25 C5 Se5 116.8(8) . . ? B26 C5 Se5 112.0(8) . . ? C5 C6 B27 110.9(9) . . ? C5 C6 B26 61.0(7) . . ? B27 C6 B26 114.1(10) . . ? C5 C6 B31 110.2(9) . . ? B27 C6 B31 63.6(8) . . ? B26 C6 B31 61.5(8) . . ? C5 C6 B23 59.9(7) . . ? B27 C6 B23 63.8(8) . . ? B26 C6 B23 112.8(9) . . ? B31 C6 B23 115.4(10) . . ? C5 C6 Se6 117.7(7) . . ? B27 C6 Se6 120.5(9) . . ? B26 C6 Se6 118.4(8) . . ? B31 C6 Se6 122.5(8) . . ? B23 C6 Se6 115.2(8) . . ? C5 B23 C6 57.5(7) . . ? C5 B23 B28 104.1(11) . . ? C6 B23 B28 104.4(10) . . ? C5 B23 B24 58.8(8) . . ? C6 B23 B24 105.2(11) . . ? B28 B23 B24 59.4(9) . . ? C5 B23 B27 103.0(10) . . ? C6 B23 B27 56.4(8) . . ? B28 B23 B27 61.6(8) . . ? B24 B23 B27 108.3(11) . . ? C5 B24 B28 104.4(11) . . ? C5 B24 B23 58.6(8) . . ? B28 B24 B23 60.1(9) . . ? C5 B24 B25 58.6(8) . . ? B28 B24 B25 107.7(11) . . ? B23 B24 B25 108.0(11) . . ? C5 B24 B29 104.3(11) . . ? B28 B24 B29 60.0(9) . . ? B23 B24 B29 108.1(11) . . ? B25 B24 B29 59.6(9) . . ? C5 B25 B26 59.1(7) . . ? C5 B25 B29 105.0(12) . . ? B26 B25 B29 108.5(12) . . ? C5 B25 B24 58.6(8) . . ? B26 B25 B24 108.7(11) . . ? B29 B25 B24 60.5(9) . . ? C5 B25 B30 104.6(10) . . ? B26 B25 B30 59.4(8) . . ? B29 B25 B30 60.8(9) . . ? B24 B25 B30 109.0(12) . . ? C5 B26 C6 57.6(7) . . ? C5 B26 B30 105.1(10) . . ? C6 B26 B30 104.7(11) . . ? C5 B26 B31 105.7(10) . . ? C6 B26 B31 59.3(8) . . ? B30 B26 B31 59.4(9) . . ? C5 B26 B25 58.5(7) . . ? C6 B26 B25 105.1(10) . . ? B30 B26 B25 60.7(9) . . ? B31 B26 B25 108.5(11) . . ? C6 B27 B32 105.7(11) . . ? C6 B27 B31 59.4(8) . . ? B32 B27 B31 60.6(9) . . ? C6 B27 B23 59.8(7) . . ? B32 B27 B23 106.7(11) . . ? B31 B27 B23 108.8(11) . . ? C6 B27 B28 104.1(10) . . ? B32 B27 B28 59.7(8) . . ? B31 B27 B28 107.8(11) . . ? B23 B27 B28 57.8(8) . . ? B24 B28 B23 60.5(8) . . ? B24 B28 B29 61.1(9) . . ? B23 B28 B29 109.3(11) . . ? B24 B28 B32 108.7(11) . . ? B23 B28 B32 108.2(11) . . ? B29 B28 B32 59.7(9) . . ? B24 B28 B27 108.4(11) . . ? B23 B28 B27 60.6(8) . . ? B29 B28 B27 106.9(11) . . ? B32 B28 B27 58.8(9) . . ? B28 B29 B25 106.9(11) . . ? B28 B29 B32 60.9(9) . . ? B25 B29 B32 107.6(12) . . ? B28 B29 B24 58.9(9) . . ? B25 B29 B24 59.8(9) . . ? B32 B29 B24 107.8(12) . . ? B28 B29 B30 108.1(12) . . ? B25 B29 B30 59.9(9) . . ? B32 B29 B30 59.8(10) . . ? B24 B29 B30 107.8(11) . . ? B31 B30 B26 60.3(8) . . ? B31 B30 B32 61.4(9) . . ? B26 B30 B32 108.3(11) . . ? B31 B30 B25 108.6(10) . . ? B26 B30 B25 59.9(8) . . ? B32 B30 B25 106.8(11) . . ? B31 B30 B29 109.3(12) . . ? B26 B30 B29 107.7(10) . . ? B32 B30 B29 59.4(10) . . ? B25 B30 B29 59.3(9) . . ? C6 B31 B30 105.3(10) . . ? C6 B31 B26 59.2(7) . . ? B30 B31 B26 60.3(9) . . ? C6 B31 B27 57.1(7) . . ? B30 B31 B27 107.9(12) . . ? B26 B31 B27 106.9(10) . . ? C6 B31 B32 102.9(10) . . ? B30 B31 B32 60.2(9) . . ? B26 B31 B32 107.3(11) . . ? B27 B31 B32 59.3(9) . . ? B29 B32 B27 109.0(10) . . ? B29 B32 B30 60.8(10) . . ? B27 B32 B30 107.1(10) . . ? B29 B32 B28 59.5(9) . . ? B27 B32 B28 61.6(9) . . ? B30 B32 B28 107.8(11) . . ? B29 B32 B31 108.0(11) . . ? B27 B32 B31 60.2(9) . . ? B30 B32 B31 58.4(9) . . ? B28 B32 B31 109.0(10) . . ? C20 C19 C23 108.7(10) . . ? C20 C19 C24 125.4(11) . . ? C23 C19 C24 125.9(11) . . ? C20 C19 Ir3 70.0(6) . . ? C23 C19 Ir3 71.0(6) . . ? C24 C19 Ir3 124.6(8) . . ? C19 C20 C21 107.3(10) . . ? C19 C20 C25 125.6(12) . . ? C21 C20 C25 126.9(12) . . ? C19 C20 Ir3 72.1(6) . . ? C21 C20 Ir3 70.4(6) . . ? C25 C20 Ir3 126.9(8) . . ? C22 C21 C20 106.8(10) . . ? C22 C21 C26 127.8(12) . . ? C20 C21 C26 124.9(12) . . ? C22 C21 Ir3 71.9(6) . . ? C20 C21 Ir3 70.4(6) . . ? C26 C21 Ir3 129.3(9) . . ? C23 C22 C21 109.4(11) . . ? C23 C22 C27 127.0(12) . . ? C21 C22 C27 123.6(12) . . ? C23 C22 Ir3 71.4(7) . . ? C21 C22 Ir3 69.8(6) . . ? C27 C22 Ir3 126.1(9) . . ? C22 C23 C19 107.8(10) . . ? C22 C23 C28 126.5(12) . . ? C19 C23 C28 125.1(11) . . ? C22 C23 Ir3 71.3(7) . . ? C19 C23 Ir3 71.0(6) . . ? C28 C23 Ir3 130.0(9) . . ? C29 C30 C31 137(2) . . ? C29 C30 C35 103(2) . . ? C31 C30 C35 120.0 . . ? C32 C31 C30 120.0 . . ? C31 C32 C33 120.0 . . ? C34 C33 C32 120.0 . . ? C35 C34 C33 120.0 . . ? C34 C35 C30 120.0 . . ? C36 C37 C38 117(3) . . ? C36 C37 C42 123(3) . . ? C38 C37 C42 120.0 . . ? C37 C38 C39 120.0 . . ? C38 C39 C40 120.0 . . ? C41 C40 C39 120.0 . . ? C42 C41 C40 120.0 . . ? C41 C42 C37 120.0 . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 1.388 _refine_diff_density_min -0.754 _refine_diff_density_rms 0.176 # Attachment 'complex 5.cif' data_f41125a _database_code_depnum_ccdc_archive 'CCDC 262142' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H33 B10 Ir O2 Se2' _chemical_formula_weight 715.64 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' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.529(3) _cell_length_b 10.990(4) _cell_length_c 15.799(6) _cell_angle_alpha 71.303(5) _cell_angle_beta 87.312(5) _cell_angle_gamma 71.952(4) _cell_volume 1331.5(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 760 _cell_measurement_theta_min 2.516 _cell_measurement_theta_max 24.355 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.785 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 680 _exptl_absorpt_coefficient_mu 7.759 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3890 _exptl_absorpt_correction_T_max 0.6977 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 9.95 _diffrn_reflns_number 5575 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0707 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 25.01 _reflns_number_total 4602 _reflns_number_gt 3770 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0693P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4602 _refine_ls_number_parameters 293 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0601 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.1241 _refine_ls_wR_factor_gt 0.1182 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.87235(4) 0.61691(3) 0.26145(2) 0.03597(15) Uani 1 1 d . . . Se1 Se 0.89242(12) 0.46640(10) 0.17934(7) 0.0485(3) Uani 1 1 d . . . Se2 Se 1.13815(11) 0.49478(9) 0.33502(6) 0.0421(2) Uani 1 1 d . . . C1 C 1.1120(11) 0.3371(9) 0.2128(6) 0.038(2) Uani 1 1 d . . . C2 C 1.2277(10) 0.3491(9) 0.2845(6) 0.039(2) Uani 1 1 d . . . B3 B 1.1403(13) 0.2127(10) 0.3215(8) 0.043(3) Uani 1 1 d . . . B4 B 1.1457(16) 0.1736(11) 0.2214(9) 0.058(3) Uani 1 1 d . . . H4 H 1.0490 0.1356 0.2061 0.069 Uiso 1 1 calc R . . B5 B 1.2286(15) 0.2813(13) 0.1340(9) 0.058(3) Uani 1 1 d . . . H5 H 1.1851 0.3118 0.0636 0.069 Uiso 1 1 calc R . . B6 B 1.2847(14) 0.3991(12) 0.1702(8) 0.048(3) Uani 1 1 d . . . B7 B 1.3500(14) 0.1950(11) 0.3497(9) 0.055(3) Uani 1 1 d . . . H7 H 1.3900 0.1709 0.4199 0.066 Uiso 1 1 calc R . . B8 B 1.3004(16) 0.0759(12) 0.3079(9) 0.059(3) Uani 1 1 d . . . H8 H 1.3100 -0.0277 0.3502 0.071 Uiso 1 1 calc R . . B9 B 1.3507(17) 0.1136(13) 0.1936(9) 0.065(4) Uani 1 1 d . . . H9 H 1.3894 0.0336 0.1624 0.077 Uiso 1 1 calc R . . B10 B 1.4358(16) 0.2515(14) 0.1657(9) 0.068(4) Uani 1 1 d . . . H10 H 1.5318 0.2587 0.1170 0.081 Uiso 1 1 calc R . . B11 B 1.4325(14) 0.3033(13) 0.2637(9) 0.059(4) Uani 1 1 d . . . H11 H 1.5220 0.3470 0.2803 0.071 Uiso 1 1 calc R . . B12 B 1.4827(16) 0.1275(13) 0.2724(10) 0.070(4) Uani 1 1 d . . . H12 H 1.6085 0.0570 0.2920 0.083 Uiso 1 1 calc R . . O1 O 1.0222(8) 0.2196(7) 0.3815(5) 0.0564(18) Uani 1 1 d . . . C3 C 0.8850(14) 0.1713(12) 0.3794(9) 0.072(4) Uani 1 1 d . . . H3A H 0.9247 0.0755 0.3870 0.087 Uiso 1 1 calc R . . H3B H 0.8239 0.2181 0.3218 0.087 Uiso 1 1 calc R . . C4 C 0.7769(16) 0.1945(17) 0.4504(9) 0.111(6) Uani 1 1 d . . . H4A H 0.6857 0.1613 0.4487 0.167 Uiso 1 1 calc R . . H4B H 0.7361 0.2896 0.4420 0.167 Uiso 1 1 calc R . . H4C H 0.8375 0.1478 0.5072 0.167 Uiso 1 1 calc R . . O2 O 1.2573(9) 0.5341(7) 0.1292(4) 0.0590(19) Uani 1 1 d . . . C5 C 1.2279(18) 0.5889(13) 0.0348(7) 0.084(4) Uani 1 1 d . . . H5A H 1.1422 0.5603 0.0162 0.101 Uiso 1 1 calc R . . H5B H 1.3278 0.5564 0.0059 0.101 Uiso 1 1 calc R . . C6 C 1.1764(18) 0.7371(13) 0.0082(9) 0.092(5) Uani 1 1 d . . . H6A H 1.1576 0.7746 -0.0556 0.138 Uiso 1 1 calc R . . H6B H 1.2615 0.7647 0.0269 0.138 Uiso 1 1 calc R . . H6C H 1.0763 0.7687 0.0361 0.138 Uiso 1 1 calc R . . C7 C 0.7870(13) 0.7682(9) 0.3305(7) 0.053(3) Uani 1 1 d . . . C8 C 0.8144(12) 0.8303(8) 0.2406(7) 0.049(3) Uani 1 1 d . . . C9 C 0.7063(12) 0.8092(9) 0.1842(7) 0.050(3) Uani 1 1 d . . . C10 C 0.6132(12) 0.7346(10) 0.2389(9) 0.059(3) Uani 1 1 d . . . C11 C 0.6655(13) 0.7027(10) 0.3291(8) 0.059(3) Uani 1 1 d . . . C12 C 0.8730(19) 0.7706(15) 0.4120(9) 0.100(5) Uani 1 1 d . . . H12A H 0.9804 0.7793 0.3972 0.149 Uiso 1 1 calc R . . H12B H 0.8844 0.6881 0.4602 0.149 Uiso 1 1 calc R . . H12C H 0.8085 0.8459 0.4299 0.149 Uiso 1 1 calc R . . C13 C 0.9319(15) 0.9116(12) 0.2093(10) 0.089(4) Uani 1 1 d . . . H13A H 1.0243 0.8771 0.2520 0.134 Uiso 1 1 calc R . . H13B H 0.8759 1.0046 0.2035 0.134 Uiso 1 1 calc R . . H13C H 0.9704 0.9051 0.1523 0.134 Uiso 1 1 calc R . . C14 C 0.6881(18) 0.8686(12) 0.0826(8) 0.100(5) Uani 1 1 d . . . H14A H 0.6684 0.8050 0.0580 0.150 Uiso 1 1 calc R . . H14B H 0.7877 0.8875 0.0604 0.150 Uiso 1 1 calc R . . H14C H 0.5969 0.9507 0.0652 0.150 Uiso 1 1 calc R . . C15 C 0.4722(15) 0.6947(14) 0.2113(12) 0.110(6) Uani 1 1 d . . . H15A H 0.3687 0.7603 0.2139 0.166 Uiso 1 1 calc R . . H15B H 0.4742 0.6075 0.2513 0.166 Uiso 1 1 calc R . . H15C H 0.4849 0.6913 0.1513 0.166 Uiso 1 1 calc R . . C16 C 0.5981(18) 0.6303(14) 0.4126(10) 0.106(5) Uani 1 1 d . . . H16A H 0.5231 0.5900 0.3973 0.159 Uiso 1 1 calc R . . H16B H 0.5406 0.6934 0.4425 0.159 Uiso 1 1 calc R . . H16C H 0.6873 0.5610 0.4516 0.159 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 0.0362(2) 0.0275(2) 0.0428(2) -0.01450(15) -0.00123(15) -0.00414(14) Se1 0.0471(6) 0.0416(5) 0.0579(6) -0.0264(5) -0.0142(5) -0.0021(4) Se2 0.0411(5) 0.0379(5) 0.0473(6) -0.0188(4) -0.0074(4) -0.0057(4) C1 0.041(5) 0.035(5) 0.039(5) -0.021(4) 0.004(4) -0.006(4) C2 0.033(5) 0.035(5) 0.050(6) -0.017(4) 0.002(4) -0.007(4) B3 0.040(6) 0.036(6) 0.051(7) -0.012(5) 0.009(5) -0.013(4) B4 0.066(8) 0.037(6) 0.074(9) -0.028(6) 0.007(7) -0.011(6) B5 0.057(8) 0.055(7) 0.060(8) -0.025(6) 0.010(6) -0.009(6) B6 0.047(7) 0.051(7) 0.050(7) -0.019(6) 0.010(5) -0.017(5) B7 0.043(6) 0.039(6) 0.069(8) -0.013(6) -0.002(6) 0.001(5) B8 0.062(8) 0.041(6) 0.065(8) -0.016(6) 0.005(6) -0.005(6) B9 0.082(10) 0.043(7) 0.067(9) -0.031(7) 0.022(7) -0.006(6) B10 0.057(8) 0.071(9) 0.069(9) -0.032(8) 0.028(7) -0.005(6) B11 0.032(6) 0.057(7) 0.075(9) -0.009(7) 0.006(6) -0.007(5) B12 0.052(8) 0.054(8) 0.088(10) -0.030(8) 0.010(7) 0.010(6) O1 0.051(4) 0.063(5) 0.064(5) -0.022(4) 0.009(3) -0.029(3) C3 0.057(7) 0.075(8) 0.097(10) -0.027(7) 0.017(7) -0.039(6) C4 0.070(9) 0.197(19) 0.088(10) -0.047(11) 0.023(8) -0.073(11) O2 0.077(5) 0.050(4) 0.046(4) -0.004(3) 0.005(4) -0.025(4) C5 0.116(11) 0.080(9) 0.045(7) -0.004(7) 0.008(7) -0.031(8) C6 0.116(12) 0.070(9) 0.069(9) 0.003(7) -0.001(8) -0.029(8) C7 0.066(7) 0.033(5) 0.055(6) -0.028(5) 0.001(5) 0.007(5) C8 0.046(6) 0.022(4) 0.070(7) -0.008(5) 0.013(5) -0.005(4) C9 0.060(6) 0.023(5) 0.053(6) -0.013(4) -0.005(5) 0.009(4) C10 0.034(5) 0.047(6) 0.091(9) -0.027(6) -0.008(5) 0.000(4) C11 0.054(6) 0.040(6) 0.079(8) -0.022(6) 0.028(6) -0.010(5) C12 0.122(12) 0.100(11) 0.084(10) -0.058(9) -0.025(9) -0.011(9) C13 0.081(9) 0.051(7) 0.140(13) -0.028(8) 0.019(9) -0.032(6) C14 0.129(12) 0.066(8) 0.051(7) -0.009(6) -0.017(7) 0.036(8) C15 0.054(8) 0.078(9) 0.211(18) -0.078(11) -0.023(9) 0.000(6) C16 0.107(12) 0.091(10) 0.108(12) -0.030(9) 0.057(10) -0.025(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 C11 2.141(10) . ? Ir1 C9 2.149(8) . ? Ir1 C8 2.157(9) . ? Ir1 C10 2.166(9) . ? Ir1 C7 2.196(9) . ? Ir1 Se1 2.3723(12) . ? Ir1 Se2 2.3776(11) . ? Se1 C1 1.941(8) . ? Se2 C2 1.947(9) . ? C1 C2 1.598(13) . ? C1 B4 1.690(14) . ? C1 B5 1.706(15) . ? C1 B3 1.790(14) . ? C1 B6 1.823(14) . ? C2 B7 1.704(13) . ? C2 B11 1.708(14) . ? C2 B3 1.799(14) . ? C2 B6 1.801(15) . ? B3 O1 1.353(13) . ? B3 B8 1.754(16) . ? B3 B4 1.762(18) . ? B3 B7 1.800(16) . ? B4 B9 1.756(18) . ? B4 B8 1.764(17) . ? B4 B5 1.785(19) . ? B4 H4 1.1000 . ? B5 B10 1.760(19) . ? B5 B6 1.765(18) . ? B5 B9 1.778(17) . ? B5 H5 1.1000 . ? B6 O2 1.363(13) . ? B6 B10 1.752(17) . ? B6 B11 1.798(16) . ? B7 B11 1.774(18) . ? B7 B12 1.804(18) . ? B7 B8 1.804(19) . ? B7 H7 1.1000 . ? B8 B9 1.781(19) . ? B8 B12 1.82(2) . ? B8 H8 1.1000 . ? B9 B12 1.79(2) . ? B9 B10 1.80(2) . ? B9 H9 1.1000 . ? B10 B12 1.76(2) . ? B10 B11 1.81(2) . ? B10 H10 1.1000 . ? B11 B12 1.805(18) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? O1 C3 1.432(12) . ? C3 C4 1.454(17) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? O2 C5 1.420(12) . ? C5 C6 1.469(17) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 C8 1.407(14) . ? C7 C11 1.438(15) . ? C7 C12 1.523(15) . ? C8 C9 1.429(14) . ? C8 C13 1.508(14) . ? C9 C10 1.391(15) . ? C9 C14 1.522(14) . ? C10 C11 1.412(16) . ? C10 C15 1.526(15) . ? C11 C16 1.498(16) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? 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 C11 Ir1 C9 64.2(4) . . ? C11 Ir1 C8 64.2(4) . . ? C9 Ir1 C8 38.8(4) . . ? C11 Ir1 C10 38.3(4) . . ? C9 Ir1 C10 37.6(4) . . ? C8 Ir1 C10 63.6(4) . . ? C11 Ir1 C7 38.7(4) . . ? C9 Ir1 C7 64.0(4) . . ? C8 Ir1 C7 37.7(4) . . ? C10 Ir1 C7 63.8(4) . . ? C11 Ir1 Se1 128.1(3) . . ? C9 Ir1 Se1 106.8(3) . . ? C8 Ir1 Se1 140.2(3) . . ? C10 Ir1 Se1 102.1(3) . . ? C7 Ir1 Se1 165.6(3) . . ? C11 Ir1 Se2 122.3(3) . . ? C9 Ir1 Se2 147.1(3) . . ? C8 Ir1 Se2 111.1(3) . . ? C10 Ir1 Se2 160.5(3) . . ? C7 Ir1 Se2 100.1(3) . . ? Se1 Ir1 Se2 93.25(4) . . ? C1 Se1 Ir1 104.5(3) . . ? C2 Se2 Ir1 105.2(3) . . ? C2 C1 B4 110.9(7) . . ? C2 C1 B5 110.1(8) . . ? B4 C1 B5 63.4(7) . . ? C2 C1 B3 63.8(6) . . ? B4 C1 B3 60.7(6) . . ? B5 C1 B3 114.2(7) . . ? C2 C1 B6 63.1(6) . . ? B4 C1 B6 113.6(8) . . ? B5 C1 B6 59.9(7) . . ? B3 C1 B6 117.9(7) . . ? C2 C1 Se1 119.6(6) . . ? B4 C1 Se1 120.1(7) . . ? B5 C1 Se1 120.1(6) . . ? B3 C1 Se1 116.4(6) . . ? B6 C1 Se1 116.5(6) . . ? C1 C2 B7 112.2(8) . . ? C1 C2 B11 113.4(8) . . ? B7 C2 B11 62.7(6) . . ? C1 C2 B3 63.3(6) . . ? B7 C2 B3 61.8(6) . . ? B11 C2 B3 115.2(7) . . ? C1 C2 B6 64.5(6) . . ? B7 C2 B6 114.3(8) . . ? B11 C2 B6 61.6(6) . . ? B3 C2 B6 118.5(7) . . ? C1 C2 Se2 117.4(6) . . ? B7 C2 Se2 120.2(7) . . ? B11 C2 Se2 119.5(7) . . ? B3 C2 Se2 115.6(6) . . ? B6 C2 Se2 115.8(6) . . ? O1 B3 B8 131.9(9) . . ? O1 B3 B4 130.1(9) . . ? B8 B3 B4 60.2(7) . . ? O1 B3 C1 121.6(8) . . ? B8 B3 C1 102.9(8) . . ? B4 B3 C1 56.8(6) . . ? O1 B3 C2 117.9(9) . . ? B8 B3 C2 102.6(8) . . ? B4 B3 C2 99.1(8) . . ? C1 B3 C2 52.9(5) . . ? O1 B3 B7 121.8(9) . . ? B8 B3 B7 61.0(7) . . ? B4 B3 B7 106.0(8) . . ? C1 B3 B7 99.6(7) . . ? C2 B3 B7 56.5(5) . . ? C1 B4 B9 106.1(9) . . ? C1 B4 B3 62.4(6) . . ? B9 B4 B3 110.4(10) . . ? C1 B4 B8 106.7(9) . . ? B9 B4 B8 60.8(8) . . ? B3 B4 B8 59.7(7) . . ? C1 B4 B5 58.7(6) . . ? B9 B4 B5 60.2(7) . . ? B3 B4 B5 111.7(9) . . ? B8 B4 B5 108.9(10) . . ? C1 B4 H4 123.1 . . ? B9 B4 H4 121.6 . . ? B3 B4 H4 118.8 . . ? B8 B4 H4 122.2 . . ? B5 B4 H4 120.6 . . ? C1 B5 B10 106.5(9) . . ? C1 B5 B6 63.3(7) . . ? B10 B5 B6 59.6(7) . . ? C1 B5 B9 104.5(9) . . ? B10 B5 B9 61.2(8) . . ? B6 B5 B9 110.6(10) . . ? C1 B5 B4 57.8(6) . . ? B10 B5 B4 108.2(9) . . ? B6 B5 B4 111.8(9) . . ? B9 B5 B4 59.1(7) . . ? C1 B5 H5 123.6 . . ? B10 B5 H5 122.2 . . ? B6 B5 H5 118.1 . . ? B9 B5 H5 122.3 . . ? B4 B5 H5 121.4 . . ? O2 B6 B10 135.0(10) . . ? O2 B6 B5 130.0(10) . . ? B10 B6 B5 60.1(8) . . ? O2 B6 B11 121.8(10) . . ? B10 B6 B11 61.2(7) . . ? B5 B6 B11 106.8(9) . . ? O2 B6 C2 116.3(9) . . ? B10 B6 C2 102.0(8) . . ? B5 B6 C2 98.8(8) . . ? B11 B6 C2 56.7(6) . . ? O2 B6 C1 119.7(8) . . ? B10 B6 C1 101.9(8) . . ? B5 B6 C1 56.8(6) . . ? B11 B6 C1 99.5(7) . . ? C2 B6 C1 52.3(5) . . ? C2 B7 B11 58.8(6) . . ? C2 B7 B3 61.7(6) . . ? B11 B7 B3 112.0(8) . . ? C2 B7 B12 104.3(9) . . ? B11 B7 B12 60.6(8) . . ? B3 B7 B12 108.6(9) . . ? C2 B7 B8 104.5(8) . . ? B11 B7 B8 109.6(10) . . ? B3 B7 B8 58.3(6) . . ? B12 B7 B8 60.6(8) . . ? C2 B7 H7 124.6 . . ? B11 B7 H7 119.5 . . ? B3 B7 H7 119.7 . . ? B12 B7 H7 122.5 . . ? B8 B7 H7 122.9 . . ? B3 B8 B4 60.1(7) . . ? B3 B8 B9 109.6(9) . . ? B4 B8 B9 59.4(7) . . ? B3 B8 B7 60.8(7) . . ? B4 B8 B7 105.8(8) . . ? B9 B8 B7 106.9(9) . . ? B3 B8 B12 109.9(9) . . ? B4 B8 B12 106.2(9) . . ? B9 B8 B12 59.5(8) . . ? B7 B8 B12 59.7(7) . . ? B3 B8 H8 119.8 . . ? B4 B8 H8 123.5 . . ? B9 B8 H8 121.7 . . ? B7 B8 H8 122.8 . . ? B12 B8 H8 121.8 . . ? B4 B9 B5 60.7(7) . . ? B4 B9 B8 59.8(7) . . ? B5 B9 B8 108.5(9) . . ? B4 B9 B12 108.0(9) . . ? B5 B9 B12 106.3(9) . . ? B8 B9 B12 61.3(8) . . ? B4 B9 B10 107.8(9) . . ? B5 B9 B10 59.0(7) . . ? B8 B9 B10 108.7(10) . . ? B12 B9 B10 58.9(8) . . ? B4 B9 H9 121.5 . . ? B5 B9 H9 122.3 . . ? B8 B9 H9 120.7 . . ? B12 B9 H9 122.3 . . ? B10 B9 H9 122.3 . . ? B6 B10 B5 60.3(7) . . ? B6 B10 B12 111.2(9) . . ? B5 B10 B12 108.1(10) . . ? B6 B10 B9 110.1(9) . . ? B5 B10 B9 59.9(8) . . ? B12 B10 B9 60.2(8) . . ? B6 B10 B11 60.6(7) . . ? B5 B10 B11 106.6(8) . . ? B12 B10 B11 60.7(7) . . ? B9 B10 B11 107.8(9) . . ? B6 B10 H10 119.6 . . ? B5 B10 H10 122.7 . . ? B12 B10 H10 120.4 . . ? B9 B10 H10 121.3 . . ? B11 B10 H10 122.4 . . ? C2 B11 B7 58.6(6) . . ? C2 B11 B6 61.7(6) . . ? B7 B11 B6 111.1(9) . . ? C2 B11 B12 104.1(9) . . ? B7 B11 B12 60.5(7) . . ? B6 B11 B12 107.2(10) . . ? C2 B11 B10 103.4(9) . . ? B7 B11 B10 107.0(10) . . ? B6 B11 B10 58.1(7) . . ? B12 B11 B10 58.4(8) . . ? C2 B11 H11 124.4 . . ? B7 B11 H11 120.4 . . ? B6 B11 H11 120.0 . . ? B12 B11 H11 123.3 . . ? B10 B11 H11 124.6 . . ? B10 B12 B9 60.9(8) . . ? B10 B12 B7 107.7(8) . . ? B9 B12 B7 106.5(9) . . ? B10 B12 B11 60.9(8) . . ? B9 B12 B11 108.6(9) . . ? B7 B12 B11 58.9(7) . . ? B10 B12 B8 108.5(9) . . ? B9 B12 B8 59.1(8) . . ? B7 B12 B8 59.7(7) . . ? B11 B12 B8 107.6(8) . . ? B10 B12 H12 120.8 . . ? B9 B12 H12 122.0 . . ? B7 B12 H12 122.9 . . ? B11 B12 H12 121.6 . . ? B8 B12 H12 122.0 . . ? B3 O1 C3 122.2(9) . . ? O1 C3 C4 110.0(11) . . ? O1 C3 H3A 109.7 . . ? C4 C3 H3A 109.7 . . ? O1 C3 H3B 109.7 . . ? C4 C3 H3B 109.7 . . ? H3A C3 H3B 108.2 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? B6 O2 C5 119.4(9) . . ? O2 C5 C6 109.2(11) . . ? O2 C5 H5A 109.8 . . ? C6 C5 H5A 109.8 . . ? O2 C5 H5B 109.8 . . ? C6 C5 H5B 109.8 . . ? H5A C5 H5B 108.3 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 C11 106.7(9) . . ? C8 C7 C12 125.6(11) . . ? C11 C7 C12 127.7(11) . . ? C8 C7 Ir1 69.7(6) . . ? C11 C7 Ir1 68.6(6) . . ? C12 C7 Ir1 126.2(8) . . ? C7 C8 C9 108.6(9) . . ? C7 C8 C13 125.6(11) . . ? C9 C8 C13 125.7(10) . . ? C7 C8 Ir1 72.6(5) . . ? C9 C8 Ir1 70.3(5) . . ? C13 C8 Ir1 125.4(7) . . ? C10 C9 C8 107.8(9) . . ? C10 C9 C14 126.7(11) . . ? C8 C9 C14 125.3(11) . . ? C10 C9 Ir1 71.9(5) . . ? C8 C9 Ir1 70.9(5) . . ? C14 C9 Ir1 126.5(7) . . ? C9 C10 C11 108.8(9) . . ? C9 C10 C15 128.1(12) . . ? C11 C10 C15 123.0(12) . . ? C9 C10 Ir1 70.5(5) . . ? C11 C10 Ir1 69.9(6) . . ? C15 C10 Ir1 127.2(8) . . ? C10 C11 C7 107.8(9) . . ? C10 C11 C16 129.1(12) . . ? C7 C11 C16 122.6(12) . . ? C10 C11 Ir1 71.8(6) . . ? C7 C11 Ir1 72.7(6) . . ? C16 C11 Ir1 127.0(8) . . ? C7 C12 H12A 109.5 . . ? C7 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C7 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C9 C14 H14A 109.5 . . ? C9 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C9 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 2.407 _refine_diff_density_min -2.487 _refine_diff_density_rms 0.216 # Attachment 'complex 6.cif' data_f40907c _database_code_depnum_ccdc_archive 'CCDC 643379' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H77 B30 Ir3 O Se6' _chemical_formula_weight 1960.69 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.067(3) _cell_length_b 13.950(4) _cell_length_c 20.077(5) _cell_angle_alpha 96.226(4) _cell_angle_beta 107.169(4) _cell_angle_gamma 100.926(4) _cell_volume 3380.1(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 830 _cell_measurement_theta_min 2.264 _cell_measurement_theta_max 22.653 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.926 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1832 _exptl_absorpt_coefficient_mu 9.154 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4613 _exptl_absorpt_correction_T_max 0.6575 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 5.81 _diffrn_reflns_number 14364 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_sigmaI/netI 0.0717 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.08 _diffrn_reflns_theta_max 25.01 _reflns_number_total 11786 _reflns_number_gt 8538 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0317P)^2^+0.7974P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11786 _refine_ls_number_parameters 703 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0649 _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_ref 0.0941 _refine_ls_wR_factor_gt 0.0844 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 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 0.75333(3) 1.02137(3) 0.218786(17) 0.03470(10) Uani 1 1 d . . . Ir2 Ir 0.55059(3) 0.85606(2) 0.239979(16) 0.02912(9) Uani 1 1 d . . . Ir3 Ir 0.40764(3) 0.61910(2) 0.273566(17) 0.03298(10) Uani 1 1 d . . . Se1 Se 0.63055(7) 1.03482(6) 0.29158(4) 0.0340(2) Uani 1 1 d . . . Se2 Se 0.57671(7) 0.92570(6) 0.13223(4) 0.0334(2) Uani 1 1 d . . . Se3 Se 0.49193(7) 0.68235(6) 0.18555(4) 0.0337(2) Uani 1 1 d . . . Se4 Se 0.75521(7) 0.86201(6) 0.26742(4) 0.0357(2) Uani 1 1 d . . . Se5 Se 0.46548(7) 0.79775(6) 0.32500(4) 0.0320(2) Uani 1 1 d . . . Se6 Se 0.56008(8) 0.58527(7) 0.36767(5) 0.0451(2) Uani 1 1 d . . . B3 B 0.4175(8) 0.9225(8) 0.2042(5) 0.037(2) Uani 1 1 d . . . B4 B 0.3855(9) 1.0195(8) 0.2561(6) 0.042(3) Uani 1 1 d . . . H4 H 0.3921 1.0145 0.3114 0.051 Uiso 1 1 calc R . . B5 B 0.4215(9) 1.1377(8) 0.2327(6) 0.046(3) Uani 1 1 d . . . H5 H 0.4502 1.2069 0.2717 0.056 Uiso 1 1 calc R . . B6 B 0.4770(8) 1.1185(8) 0.1617(5) 0.036(2) Uani 1 1 d . . . H6 H 0.5427 1.1748 0.1549 0.043 Uiso 1 1 calc R . . B7 B 0.3358(8) 0.9201(9) 0.1138(6) 0.045(3) Uani 1 1 d . . . H7 H 0.3099 0.8507 0.0753 0.054 Uiso 1 1 calc R . . B8 B 0.2821(9) 0.9383(9) 0.1838(6) 0.049(3) Uani 1 1 d . . . H8 H 0.2184 0.8801 0.1909 0.059 Uiso 1 1 calc R . . B9 B 0.2822(9) 1.0677(9) 0.2018(6) 0.050(3) Uani 1 1 d . . . H9 H 0.2187 1.0924 0.2204 0.060 Uiso 1 1 calc R . . B10 B 0.3392(10) 1.1293(9) 0.1435(6) 0.057(3) Uani 1 1 d . . . H10 H 0.3131 1.1946 0.1245 0.068 Uiso 1 1 calc R . . B11 B 0.3721(8) 1.0384(8) 0.0879(6) 0.045(3) Uani 1 1 d . . . H11 H 0.3691 1.0438 0.0331 0.054 Uiso 1 1 calc R . . B12 B 0.2525(9) 1.0073(9) 0.1129(6) 0.050(3) Uani 1 1 d . . . H12 H 0.1698 0.9937 0.0738 0.060 Uiso 1 1 calc R . . B13 B 0.7381(9) 0.6458(8) 0.2605(6) 0.044(3) Uani 1 1 d . . . H13 H 0.7339 0.6595 0.3145 0.053 Uiso 1 1 calc R . . B14 B 0.6609(11) 0.5375(9) 0.1992(6) 0.059(3) Uani 1 1 d . . . H14 H 0.6056 0.4793 0.2134 0.071 Uiso 1 1 calc R . . B15 B 0.6269(10) 0.5681(8) 0.1134(6) 0.050(3) Uani 1 1 d . . . H15 H 0.5489 0.5297 0.0721 0.060 Uiso 1 1 calc R . . B16 B 0.6844(9) 0.6980(9) 0.1183(6) 0.048(3) Uani 1 1 d . . . B17 B 0.8617(10) 0.6875(10) 0.2416(7) 0.059(3) Uani 1 1 d . . . H17 H 0.9381 0.7274 0.2837 0.071 Uiso 1 1 calc R . . B18 B 0.8059(10) 0.5576(9) 0.2341(7) 0.054(3) Uani 1 1 d . . . H18 H 0.8457 0.5122 0.2706 0.065 Uiso 1 1 calc R . . B19 B 0.7383(11) 0.5102(9) 0.1426(7) 0.062(4) Uani 1 1 d . . . H19 H 0.7352 0.4339 0.1199 0.075 Uiso 1 1 calc R . . B20 B 0.7488(10) 0.6081(9) 0.0941(7) 0.060(3) Uani 1 1 d . . . H20 H 0.7511 0.5941 0.0397 0.072 Uiso 1 1 calc R . . B21 B 0.8286(10) 0.7190(9) 0.1558(7) 0.056(3) Uani 1 1 d . . . H21 H 0.8839 0.7787 0.1430 0.067 Uiso 1 1 calc R . . B22 B 0.8604(11) 0.6041(9) 0.1694(7) 0.068(4) Uani 1 1 d . . . H22 H 0.9375 0.5888 0.1641 0.082 Uiso 1 1 calc R . . B23 B 0.6996(9) 0.7992(9) 0.4337(6) 0.051(3) Uani 1 1 d . . . H23 H 0.7377 0.7982 0.3916 0.061 Uiso 1 1 calc R . . B24 B 0.6654(10) 0.9056(9) 0.4669(5) 0.052(3) Uani 1 1 d . . . H24 H 0.6829 0.9750 0.4468 0.063 Uiso 1 1 calc R . . B25 B 0.5450(10) 0.8700(9) 0.4890(6) 0.051(3) Uani 1 1 d . . . H25 H 0.4837 0.9154 0.4828 0.061 Uiso 1 1 calc R . . B26 B 0.5065(10) 0.7395(9) 0.4717(5) 0.049(3) Uani 1 1 d . . . H26 H 0.4194 0.6997 0.4541 0.059 Uiso 1 1 calc R . . B27 B 0.7325(11) 0.7283(10) 0.5042(6) 0.064(4) Uani 1 1 d . . . H27 H 0.7926 0.6818 0.5089 0.077 Uiso 1 1 calc R . . B28 B 0.7711(11) 0.8618(10) 0.5215(6) 0.065(4) Uani 1 1 d . . . H28 H 0.8579 0.9022 0.5377 0.078 Uiso 1 1 calc R . . B29 B 0.6741(11) 0.9054(9) 0.5565(6) 0.062(4) Uani 1 1 d . . . H29 H 0.6972 0.9740 0.5956 0.074 Uiso 1 1 calc R . . B30 B 0.5768(12) 0.8008(10) 0.5593(6) 0.067(4) Uani 1 1 d . . . H30 H 0.5369 0.8011 0.6005 0.081 Uiso 1 1 calc R . . B31 B 0.6101(10) 0.6930(10) 0.5262(6) 0.057(3) Uani 1 1 d . . . H31 H 0.5908 0.6226 0.5448 0.068 Uiso 1 1 calc R . . B32 B 0.7152(11) 0.7962(10) 0.5784(6) 0.068(4) Uani 1 1 d . . . H32 H 0.7664 0.7942 0.6324 0.081 Uiso 1 1 calc R . . O1 O 0.6314(6) 0.7581(5) 0.0787(3) 0.0557(18) Uani 1 1 d . . . C1 C 0.4917(7) 1.0491(6) 0.2261(4) 0.033(2) Uani 1 1 d . . . C2 C 0.4641(7) 0.9950(6) 0.1470(4) 0.033(2) Uani 1 1 d . . . C3 C 0.6337(7) 0.6482(7) 0.1849(5) 0.040(2) Uani 1 1 d . . . C4 C 0.7497(7) 0.7374(6) 0.2091(5) 0.038(2) Uani 1 1 d . . . C5 C 0.5674(7) 0.8039(6) 0.4212(4) 0.039(2) Uani 1 1 d . . . C6 C 0.6045(7) 0.7008(6) 0.4413(4) 0.041(2) Uani 1 1 d . . . C7 C 0.5623(12) 0.7274(10) 0.0079(5) 0.108(5) Uani 1 1 d . . . H7A H 0.5344 0.7821 -0.0093 0.162 Uiso 1 1 calc R . . H7B H 0.5019 0.6742 0.0053 0.162 Uiso 1 1 calc R . . H7C H 0.6035 0.7051 -0.0207 0.162 Uiso 1 1 calc R . . C8 C 0.9317(7) 1.0603(7) 0.2380(5) 0.049(2) Uani 1 1 d . . . C9 C 0.8745(8) 1.0578(7) 0.1651(5) 0.052(3) Uani 1 1 d . . . C10 C 0.8106(8) 1.1325(7) 0.1607(5) 0.051(3) Uani 1 1 d . . . C11 C 0.8288(8) 1.1798(6) 0.2311(5) 0.044(2) Uani 1 1 d . . . C12 C 0.9022(8) 1.1350(7) 0.2790(5) 0.048(2) Uani 1 1 d . . . C13 C 1.0110(7) 1.0006(9) 0.2676(6) 0.072(4) Uani 1 1 d . . . H13A H 0.9973 0.9410 0.2343 0.108 Uiso 1 1 calc R . . H13B H 1.0025 0.9838 0.3110 0.108 Uiso 1 1 calc R . . H13C H 1.0847 1.0384 0.2765 0.108 Uiso 1 1 calc R . . C14 C 0.8878(9) 0.9963(8) 0.1024(5) 0.070(3) Uani 1 1 d . . . H14A H 0.9207 1.0394 0.0764 0.105 Uiso 1 1 calc R . . H14B H 0.8169 0.9582 0.0721 0.105 Uiso 1 1 calc R . . H14C H 0.9343 0.9524 0.1191 0.105 Uiso 1 1 calc R . . C15 C 0.7468(8) 1.1602(8) 0.0931(5) 0.065(3) Uani 1 1 d . . . H15A H 0.6922 1.1928 0.1015 0.097 Uiso 1 1 calc R . . H15B H 0.7113 1.1015 0.0580 0.097 Uiso 1 1 calc R . . H15C H 0.7961 1.2042 0.0766 0.097 Uiso 1 1 calc R . . C16 C 0.7882(9) 1.2679(7) 0.2517(6) 0.066(3) Uani 1 1 d . . . H16A H 0.8488 1.3250 0.2695 0.099 Uiso 1 1 calc R . . H16B H 0.7554 1.2557 0.2879 0.099 Uiso 1 1 calc R . . H16C H 0.7342 1.2797 0.2111 0.099 Uiso 1 1 calc R . . C17 C 0.9474(9) 1.1681(9) 0.3572(5) 0.074(3) Uani 1 1 d . . . H17A H 1.0115 1.2215 0.3686 0.112 Uiso 1 1 calc R . . H17B H 0.9672 1.1137 0.3795 0.112 Uiso 1 1 calc R . . H17C H 0.8927 1.1903 0.3738 0.112 Uiso 1 1 calc R . . C18 C 0.2900(7) 0.4993(7) 0.1919(5) 0.047(2) Uani 1 1 d . . . C19 C 0.2416(7) 0.5844(7) 0.1964(5) 0.046(2) Uani 1 1 d . . . C20 C 0.2326(7) 0.6016(7) 0.2654(5) 0.043(2) Uani 1 1 d . . . C21 C 0.2758(8) 0.5296(7) 0.3031(5) 0.048(2) Uani 1 1 d . . . C22 C 0.3110(7) 0.4661(7) 0.2582(5) 0.044(2) Uani 1 1 d . . . C23 C 0.3060(9) 0.4490(8) 0.1279(5) 0.069(3) Uani 1 1 d . . . H23A H 0.3721 0.4251 0.1415 0.104 Uiso 1 1 calc R . . H23B H 0.3122 0.4952 0.0963 0.104 Uiso 1 1 calc R . . H23C H 0.2442 0.3943 0.1044 0.104 Uiso 1 1 calc R . . C24 C 0.1964(9) 0.6333(9) 0.1358(5) 0.073(3) Uani 1 1 d . . . H24A H 0.1199 0.6020 0.1127 0.110 Uiso 1 1 calc R . . H24B H 0.2360 0.6273 0.1028 0.110 Uiso 1 1 calc R . . H24C H 0.2040 0.7022 0.1527 0.110 Uiso 1 1 calc R . . C25 C 0.1821(8) 0.6777(8) 0.2919(6) 0.067(3) Uani 1 1 d . . . H25A H 0.1722 0.7242 0.2600 0.100 Uiso 1 1 calc R . . H25B H 0.2295 0.7120 0.3380 0.100 Uiso 1 1 calc R . . H25C H 0.1120 0.6463 0.2948 0.100 Uiso 1 1 calc R . . C26 C 0.2724(9) 0.5136(8) 0.3769(5) 0.067(3) Uani 1 1 d . . . H26A H 0.2548 0.5698 0.3993 0.100 Uiso 1 1 calc R . . H26B H 0.3430 0.5062 0.4050 0.100 Uiso 1 1 calc R . . H26C H 0.2173 0.4549 0.3725 0.100 Uiso 1 1 calc R . . C27 C 0.3570(9) 0.3777(7) 0.2772(6) 0.064(3) Uani 1 1 d . . . H27A H 0.2981 0.3192 0.2629 0.096 Uiso 1 1 calc R . . H27B H 0.3925 0.3878 0.3275 0.096 Uiso 1 1 calc R . . H27C H 0.4095 0.3700 0.2535 0.096 Uiso 1 1 calc R . . C28 C 0.0709(8) 0.2419(8) 0.1315(7) 0.068(3) Uani 1 1 d . . . H28A H 0.1044 0.1899 0.1423 0.082 Uiso 1 1 calc R . . C29 C 0.0529(12) 0.3070(12) 0.1871(8) 0.105(5) Uiso 1 1 d . . . H29A H 0.0767 0.2990 0.2342 0.126 Uiso 1 1 calc R . . C30 C 0.0011(12) 0.3783(11) 0.1677(8) 0.101(5) Uiso 1 1 d . . . H30A H -0.0157 0.4198 0.2003 0.122 Uiso 1 1 calc R . . C31 C -0.0254(13) 0.3876(13) 0.1003(9) 0.124(6) Uiso 1 1 d . . . H31A H -0.0577 0.4404 0.0896 0.148 Uiso 1 1 calc R . . C32 C -0.0136(13) 0.3344(13) 0.0454(9) 0.117(5) Uiso 1 1 d . . . H32A H -0.0377 0.3466 -0.0007 0.141 Uiso 1 1 calc R . . C33 C 0.0380(10) 0.2587(10) 0.0635(7) 0.078(4) Uiso 1 1 d . . . C34 C 0.0552(14) 0.1962(14) 0.0051(9) 0.147(7) Uiso 1 1 d . . . H34A H 0.0919 0.1467 0.0236 0.221 Uiso 1 1 calc R . . H34B H 0.0996 0.2369 -0.0164 0.221 Uiso 1 1 calc R . . H34C H -0.0148 0.1646 -0.0296 0.221 Uiso 1 1 calc R . . C35 C 0.7628(16) 0.2327(15) 0.4811(9) 0.134(6) Uiso 1 1 d . . . H35A H 0.6899 0.1973 0.4613 0.161 Uiso 1 1 calc R . . C36 C 0.8399(18) 0.1905(16) 0.5214(10) 0.147(7) Uiso 1 1 d . . . H36A H 0.8122 0.1272 0.5284 0.177 Uiso 1 1 calc R . . C37 C 0.946(2) 0.224(2) 0.5517(13) 0.200(10) Uiso 1 1 d . . . H37A H 0.9971 0.1913 0.5760 0.240 Uiso 1 1 calc R . . C38 C 0.964(2) 0.322(2) 0.5386(12) 0.187(9) Uiso 1 1 d . . . H38A H 1.0381 0.3552 0.5586 0.224 Uiso 1 1 calc R . . C39 C 0.904(2) 0.3806(19) 0.5055(12) 0.192(10) Uiso 1 1 d . . . H39A H 0.9298 0.4472 0.5045 0.230 Uiso 1 1 calc R . . C40 C 0.792(2) 0.322(2) 0.4709(14) 0.184(9) Uiso 1 1 d . . . C41 C 0.737(2) 0.376(2) 0.4343(13) 0.241(13) Uiso 1 1 d . . . H41A H 0.6628 0.3390 0.4111 0.361 Uiso 1 1 calc R . . H41B H 0.7703 0.3951 0.3995 0.361 Uiso 1 1 calc R . . H41C H 0.7379 0.4340 0.4649 0.361 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 0.0371(2) 0.0337(2) 0.03349(19) 0.00733(15) 0.01389(16) 0.00378(16) Ir2 0.03434(19) 0.02853(19) 0.02729(18) 0.00892(13) 0.01171(15) 0.00888(15) Ir3 0.0364(2) 0.0309(2) 0.03241(19) 0.01042(14) 0.01106(16) 0.00714(15) Se1 0.0420(5) 0.0320(5) 0.0292(4) 0.0069(4) 0.0125(4) 0.0089(4) Se2 0.0399(5) 0.0328(5) 0.0295(4) 0.0079(4) 0.0143(4) 0.0065(4) Se3 0.0381(5) 0.0326(5) 0.0311(5) 0.0068(4) 0.0121(4) 0.0073(4) Se4 0.0373(5) 0.0355(5) 0.0365(5) 0.0080(4) 0.0135(4) 0.0103(4) Se5 0.0381(5) 0.0327(5) 0.0291(4) 0.0104(4) 0.0132(4) 0.0107(4) Se6 0.0518(6) 0.0403(6) 0.0434(5) 0.0139(4) 0.0089(5) 0.0180(5) B3 0.031(6) 0.039(6) 0.042(6) 0.015(5) 0.016(5) 0.000(5) B4 0.059(7) 0.042(7) 0.042(6) 0.022(5) 0.025(6) 0.027(6) B5 0.062(8) 0.036(7) 0.057(7) 0.023(5) 0.026(6) 0.029(6) B6 0.035(6) 0.046(7) 0.024(5) 0.010(4) 0.002(4) 0.010(5) B7 0.028(6) 0.050(7) 0.049(7) 0.018(5) -0.002(5) 0.008(5) B8 0.039(6) 0.059(8) 0.060(7) 0.030(6) 0.020(6) 0.020(6) B9 0.048(7) 0.062(8) 0.059(7) 0.034(6) 0.028(6) 0.028(6) B10 0.070(9) 0.051(8) 0.070(8) 0.030(6) 0.031(7) 0.038(7) B11 0.041(6) 0.047(7) 0.044(6) 0.017(5) 0.005(5) 0.011(5) B12 0.047(7) 0.057(8) 0.053(7) 0.028(6) 0.010(6) 0.025(6) B13 0.044(6) 0.038(7) 0.056(7) 0.019(5) 0.016(6) 0.020(5) B14 0.092(10) 0.042(7) 0.064(8) 0.015(6) 0.048(8) 0.024(7) B15 0.070(8) 0.020(6) 0.060(7) -0.005(5) 0.024(7) 0.012(6) B16 0.049(7) 0.047(7) 0.052(7) 0.008(6) 0.023(6) 0.011(6) B17 0.053(8) 0.078(10) 0.063(8) 0.019(7) 0.023(7) 0.041(7) B18 0.057(8) 0.044(7) 0.073(8) 0.014(6) 0.024(7) 0.031(6) B19 0.070(9) 0.045(8) 0.079(9) -0.004(6) 0.030(7) 0.029(7) B20 0.071(9) 0.055(8) 0.073(9) 0.006(6) 0.048(8) 0.023(7) B21 0.062(8) 0.040(7) 0.079(9) 0.003(6) 0.040(7) 0.018(6) B22 0.065(9) 0.053(8) 0.095(10) -0.013(7) 0.045(8) 0.018(7) B23 0.052(7) 0.056(8) 0.042(6) 0.022(6) 0.009(6) 0.010(6) B24 0.071(8) 0.044(7) 0.034(6) 0.009(5) 0.013(6) 0.002(6) B25 0.065(8) 0.047(7) 0.040(6) 0.006(5) 0.018(6) 0.012(6) B26 0.060(8) 0.057(8) 0.033(6) 0.013(5) 0.017(6) 0.014(6) B27 0.063(8) 0.074(10) 0.048(7) 0.021(7) 0.005(7) 0.010(7) B28 0.059(8) 0.077(10) 0.037(7) 0.020(6) -0.003(6) -0.011(7) B29 0.083(10) 0.048(8) 0.039(7) -0.005(5) 0.013(7) -0.005(7) B30 0.092(10) 0.079(10) 0.026(6) 0.007(6) 0.018(7) 0.014(8) B31 0.069(8) 0.061(9) 0.035(6) 0.026(6) 0.005(6) 0.011(7) B32 0.070(9) 0.067(9) 0.036(7) 0.008(6) -0.010(6) -0.011(7) O1 0.076(5) 0.052(4) 0.046(4) 0.010(3) 0.027(4) 0.017(4) C1 0.048(5) 0.032(5) 0.022(4) 0.007(4) 0.011(4) 0.014(4) C2 0.038(5) 0.035(5) 0.029(5) 0.012(4) 0.010(4) 0.013(4) C3 0.043(5) 0.043(6) 0.047(5) 0.006(4) 0.030(5) 0.014(4) C4 0.038(5) 0.035(5) 0.049(5) 0.013(4) 0.020(4) 0.015(4) C5 0.055(6) 0.037(5) 0.027(5) 0.011(4) 0.014(4) 0.010(5) C6 0.055(6) 0.027(5) 0.042(5) 0.012(4) 0.015(5) 0.011(4) C7 0.187(16) 0.077(10) 0.036(7) 0.009(6) 0.000(8) 0.031(10) C8 0.034(5) 0.041(6) 0.061(7) 0.007(5) 0.007(5) -0.003(5) C9 0.061(7) 0.036(6) 0.062(7) 0.002(5) 0.040(6) -0.014(5) C10 0.057(6) 0.039(6) 0.054(6) 0.019(5) 0.022(5) -0.012(5) C11 0.052(6) 0.027(5) 0.045(6) -0.002(4) 0.016(5) -0.010(4) C12 0.042(6) 0.047(6) 0.050(6) 0.007(5) 0.017(5) -0.006(5) C13 0.026(5) 0.098(10) 0.097(9) 0.036(7) 0.026(6) 0.005(6) C14 0.087(9) 0.059(8) 0.073(8) 0.004(6) 0.053(7) 0.000(6) C15 0.066(7) 0.076(8) 0.044(6) 0.026(5) 0.015(6) -0.010(6) C16 0.071(8) 0.041(7) 0.077(8) 0.000(6) 0.020(6) 0.002(6) C17 0.060(7) 0.093(10) 0.052(7) 0.014(6) 0.001(6) -0.001(7) C18 0.041(6) 0.055(7) 0.033(5) 0.003(4) 0.008(4) -0.011(5) C19 0.028(5) 0.050(6) 0.051(6) 0.021(5) 0.006(5) -0.006(4) C20 0.025(5) 0.046(6) 0.052(6) 0.013(5) 0.007(4) 0.004(4) C21 0.044(6) 0.045(6) 0.053(6) 0.021(5) 0.013(5) -0.003(5) C22 0.036(5) 0.033(6) 0.054(6) 0.008(4) 0.009(5) -0.005(4) C23 0.066(7) 0.069(8) 0.059(7) -0.002(6) 0.022(6) -0.013(6) C24 0.056(7) 0.092(10) 0.057(7) 0.030(6) -0.004(6) 0.008(7) C25 0.048(6) 0.064(8) 0.098(9) 0.012(6) 0.032(6) 0.025(6) C26 0.070(8) 0.068(8) 0.068(7) 0.025(6) 0.034(6) 0.004(6) C27 0.077(8) 0.027(6) 0.080(8) 0.019(5) 0.015(6) 0.005(5) C28 0.028(5) 0.057(7) 0.120(10) 0.040(7) 0.019(6) 0.002(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C9 2.179(9) . ? Ir1 C12 2.188(9) . ? Ir1 C10 2.189(8) . ? Ir1 C8 2.195(9) . ? Ir1 C11 2.198(9) . ? Ir1 Se2 2.4676(10) . ? Ir1 Se1 2.4868(10) . ? Ir1 Se4 2.5247(11) . ? Ir2 B3 2.102(10) . ? Ir2 Se3 2.4251(11) . ? Ir2 Se5 2.4272(9) . ? Ir2 Se1 2.4893(11) . ? Ir2 Se4 2.5485(11) . ? Ir2 Se2 2.5506(10) . ? Ir3 C18 2.188(9) . ? Ir3 C19 2.190(9) . ? Ir3 C21 2.197(9) . ? Ir3 C22 2.202(9) . ? Ir3 C20 2.208(8) . ? Ir3 Se6 2.4673(11) . ? Ir3 Se5 2.4731(11) . ? Ir3 Se3 2.4967(10) . ? Se1 C1 1.960(8) . ? Se2 C2 1.981(8) . ? Se3 C3 2.001(8) . ? Se4 C4 1.964(9) . ? Se5 C5 1.979(8) . ? Se6 C6 1.935(9) . ? B3 B8 1.757(14) . ? B3 C2 1.774(12) . ? B3 C1 1.784(13) . ? B3 B4 1.805(14) . ? B3 B7 1.806(14) . ? B4 C1 1.670(13) . ? B4 B9 1.759(14) . ? B4 B8 1.767(16) . ? B4 B5 1.779(14) . ? B5 C1 1.690(12) . ? B5 B10 1.773(16) . ? B5 B9 1.783(16) . ? B5 B6 1.797(14) . ? B6 C2 1.683(13) . ? B6 C1 1.686(12) . ? B6 B10 1.767(15) . ? B6 B11 1.784(14) . ? B7 C2 1.695(13) . ? B7 B8 1.762(15) . ? B7 B12 1.777(15) . ? B7 B11 1.803(15) . ? B8 B12 1.792(14) . ? B8 B9 1.802(16) . ? B9 B10 1.776(15) . ? B9 B12 1.786(16) . ? B10 B12 1.786(17) . ? B10 B11 1.795(16) . ? B11 C2 1.675(13) . ? B11 B12 1.771(15) . ? B13 C3 1.723(14) . ? B13 C4 1.738(13) . ? B13 B14 1.761(17) . ? B13 B18 1.769(15) . ? B13 B17 1.773(16) . ? B14 C3 1.684(14) . ? B14 B18 1.769(18) . ? B14 B15 1.769(16) . ? B14 B19 1.785(16) . ? B15 C3 1.691(13) . ? B15 B20 1.753(16) . ? B15 B19 1.777(16) . ? B15 B16 1.806(15) . ? B16 O1 1.362(13) . ? B16 B20 1.740(16) . ? B16 C4 1.745(14) . ? B16 B21 1.763(16) . ? B16 C3 1.807(13) . ? B17 C4 1.724(14) . ? B17 B22 1.752(16) . ? B17 B21 1.773(17) . ? B17 B18 1.792(18) . ? B18 B19 1.774(18) . ? B18 B22 1.781(18) . ? B19 B22 1.761(18) . ? B19 B20 1.768(18) . ? B20 B22 1.778(19) . ? B20 B21 1.796(17) . ? B21 C4 1.722(13) . ? B21 B22 1.760(17) . ? B23 C5 1.686(14) . ? B23 C6 1.722(14) . ? B23 B24 1.749(17) . ? B23 B28 1.768(16) . ? B23 B27 1.810(16) . ? B24 C5 1.682(14) . ? B24 B28 1.747(17) . ? B24 B25 1.755(16) . ? B24 B29 1.768(15) . ? B25 C5 1.688(13) . ? B25 B26 1.761(16) . ? B25 B29 1.765(17) . ? B25 B30 1.789(16) . ? B26 C5 1.694(13) . ? B26 C6 1.719(14) . ? B26 B31 1.750(16) . ? B26 B30 1.757(16) . ? B27 C6 1.715(15) . ? B27 B32 1.772(18) . ? B27 B31 1.777(17) . ? B27 B28 1.801(19) . ? B28 B32 1.772(17) . ? B28 B29 1.788(19) . ? B29 B30 1.763(18) . ? B29 B32 1.766(19) . ? B30 B32 1.749(19) . ? B30 B31 1.759(18) . ? B31 C6 1.700(13) . ? B31 B32 1.769(17) . ? O1 C7 1.409(12) . ? C1 C2 1.589(11) . ? C3 C4 1.674(12) . ? C5 C6 1.655(12) . ? C8 C9 1.427(13) . ? C8 C12 1.438(13) . ? C8 C13 1.480(13) . ? C9 C10 1.449(14) . ? C9 C14 1.516(13) . ? C10 C11 1.424(12) . ? C10 C15 1.501(13) . ? C11 C12 1.432(13) . ? C11 C16 1.493(13) . ? C12 C17 1.489(13) . ? C18 C22 1.424(12) . ? C18 C19 1.452(13) . ? C18 C23 1.485(12) . ? C19 C20 1.424(12) . ? C19 C24 1.484(13) . ? C20 C21 1.424(12) . ? C20 C25 1.481(12) . ? C21 C22 1.427(13) . ? C21 C26 1.535(12) . ? C22 C27 1.508(12) . ? C28 C33 1.365(15) . ? C28 C29 1.464(17) . ? C29 C30 1.336(18) . ? C30 C31 1.322(18) . ? C31 C32 1.326(19) . ? C32 C33 1.382(18) . ? C33 C34 1.481(18) . ? C35 C40 1.29(3) . ? C35 C36 1.36(2) . ? C36 C37 1.31(3) . ? C37 C38 1.41(3) . ? C38 C39 1.33(3) . ? C39 C40 1.46(3) . ? C40 C41 1.27(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 Ir1 C12 64.0(3) . . ? C9 Ir1 C10 38.7(4) . . ? C12 Ir1 C10 63.9(3) . . ? C9 Ir1 C8 38.1(4) . . ? C12 Ir1 C8 38.3(3) . . ? C10 Ir1 C8 64.2(4) . . ? C9 Ir1 C11 64.0(3) . . ? C12 Ir1 C11 38.1(3) . . ? C10 Ir1 C11 37.9(3) . . ? C8 Ir1 C11 63.9(4) . . ? C9 Ir1 Se2 109.8(3) . . ? C12 Ir1 Se2 165.5(3) . . ? C10 Ir1 Se2 102.7(3) . . ? C8 Ir1 Se2 143.1(3) . . ? C11 Ir1 Se2 127.6(3) . . ? C9 Ir1 Se1 162.7(3) . . ? C12 Ir1 Se1 102.6(2) . . ? C10 Ir1 Se1 126.9(3) . . ? C8 Ir1 Se1 135.7(3) . . ? C11 Ir1 Se1 98.8(2) . . ? Se2 Ir1 Se1 80.54(4) . . ? C9 Ir1 Se4 114.0(3) . . ? C12 Ir1 Se4 110.5(3) . . ? C10 Ir1 Se4 152.7(3) . . ? C8 Ir1 Se4 94.5(3) . . ? C11 Ir1 Se4 148.0(3) . . ? Se2 Ir1 Se4 84.03(3) . . ? Se1 Ir1 Se4 80.11(3) . . ? B3 Ir2 Se3 108.2(3) . . ? B3 Ir2 Se5 86.8(3) . . ? Se3 Ir2 Se5 83.08(3) . . ? B3 Ir2 Se1 76.4(3) . . ? Se3 Ir2 Se1 173.23(3) . . ? Se5 Ir2 Se1 102.35(3) . . ? B3 Ir2 Se4 149.4(3) . . ? Se3 Ir2 Se4 94.37(3) . . ? Se5 Ir2 Se4 116.95(3) . . ? Se1 Ir2 Se4 79.60(3) . . ? B3 Ir2 Se2 75.1(3) . . ? Se3 Ir2 Se2 97.30(3) . . ? Se5 Ir2 Se2 161.12(3) . . ? Se1 Ir2 Se2 78.90(3) . . ? Se4 Ir2 Se2 81.90(3) . . ? C18 Ir3 C19 38.7(4) . . ? C18 Ir3 C21 63.1(3) . . ? C19 Ir3 C21 63.3(3) . . ? C18 Ir3 C22 37.9(3) . . ? C19 Ir3 C22 64.1(3) . . ? C21 Ir3 C22 37.9(3) . . ? C18 Ir3 C20 63.7(3) . . ? C19 Ir3 C20 37.8(3) . . ? C21 Ir3 C20 37.7(3) . . ? C22 Ir3 C20 63.6(3) . . ? C18 Ir3 Se6 121.2(3) . . ? C19 Ir3 Se6 154.8(2) . . ? C21 Ir3 Se6 95.4(3) . . ? C22 Ir3 Se6 91.0(2) . . ? C20 Ir3 Se6 129.3(2) . . ? C18 Ir3 Se5 148.0(3) . . ? C19 Ir3 Se5 110.2(3) . . ? C21 Ir3 Se5 116.6(3) . . ? C22 Ir3 Se5 154.5(2) . . ? C20 Ir3 Se5 96.1(2) . . ? Se6 Ir3 Se5 90.75(3) . . ? C18 Ir3 Se3 91.0(2) . . ? C19 Ir3 Se3 92.0(2) . . ? C21 Ir3 Se3 153.0(3) . . ? C22 Ir3 Se3 123.2(2) . . ? C20 Ir3 Se3 125.3(2) . . ? Se6 Ir3 Se3 105.46(4) . . ? Se5 Ir3 Se3 80.70(3) . . ? C1 Se1 Ir1 105.6(2) . . ? C1 Se1 Ir2 82.4(2) . . ? Ir1 Se1 Ir2 83.97(3) . . ? C2 Se2 Ir1 105.6(2) . . ? C2 Se2 Ir2 81.3(2) . . ? Ir1 Se2 Ir2 83.09(3) . . ? C3 Se3 Ir2 102.7(3) . . ? C3 Se3 Ir3 117.5(3) . . ? Ir2 Se3 Ir3 97.80(3) . . ? C4 Se4 Ir1 122.0(2) . . ? C4 Se4 Ir2 101.0(2) . . ? Ir1 Se4 Ir2 82.01(3) . . ? C5 Se5 Ir2 115.8(3) . . ? C5 Se5 Ir3 104.3(3) . . ? Ir2 Se5 Ir3 98.39(3) . . ? C6 Se6 Ir3 104.4(3) . . ? B8 B3 C2 99.7(7) . . ? B8 B3 C1 100.0(7) . . ? C2 B3 C1 53.0(4) . . ? B8 B3 B4 59.5(6) . . ? C2 B3 B4 97.8(7) . . ? C1 B3 B4 55.5(5) . . ? B8 B3 B7 59.3(6) . . ? C2 B3 B7 56.5(5) . . ? C1 B3 B7 99.3(6) . . ? B4 B3 B7 105.0(7) . . ? B8 B3 Ir2 158.3(7) . . ? C2 B3 Ir2 100.3(5) . . ? C1 B3 Ir2 98.7(5) . . ? B4 B3 Ir2 125.4(6) . . ? B7 B3 Ir2 127.8(7) . . ? C1 B4 B9 104.1(7) . . ? C1 B4 B8 104.2(7) . . ? B9 B4 B8 61.5(6) . . ? C1 B4 B5 58.6(5) . . ? B9 B4 B5 60.5(6) . . ? B8 B4 B5 110.2(8) . . ? C1 B4 B3 61.7(5) . . ? B9 B4 B3 110.3(8) . . ? B8 B4 B3 58.9(6) . . ? B5 B4 B3 112.7(7) . . ? C1 B5 B10 102.2(7) . . ? C1 B5 B4 57.5(5) . . ? B10 B5 B4 106.6(8) . . ? C1 B5 B9 102.2(8) . . ? B10 B5 B9 59.9(6) . . ? B4 B5 B9 59.2(6) . . ? C1 B5 B6 57.7(5) . . ? B10 B5 B6 59.3(6) . . ? B4 B5 B6 106.4(7) . . ? B9 B5 B6 107.0(8) . . ? C2 B6 C1 56.3(5) . . ? C2 B6 B10 103.0(7) . . ? C1 B6 B10 102.6(7) . . ? C2 B6 B11 57.7(5) . . ? C1 B6 B11 103.5(7) . . ? B10 B6 B11 60.7(6) . . ? C2 B6 B5 103.5(7) . . ? C1 B6 B5 57.9(5) . . ? B10 B6 B5 59.6(6) . . ? B11 B6 B5 108.7(7) . . ? C2 B7 B8 102.6(8) . . ? C2 B7 B12 101.5(8) . . ? B8 B7 B12 60.9(6) . . ? C2 B7 B11 57.1(5) . . ? B8 B7 B11 108.2(8) . . ? B12 B7 B11 59.3(6) . . ? C2 B7 B3 60.8(5) . . ? B8 B7 B3 59.0(6) . . ? B12 B7 B3 109.0(8) . . ? B11 B7 B3 110.3(8) . . ? B3 B8 B7 61.8(6) . . ? B3 B8 B4 61.6(6) . . ? B7 B8 B4 108.6(7) . . ? B3 B8 B12 110.5(7) . . ? B7 B8 B12 60.0(6) . . ? B4 B8 B12 106.6(8) . . ? B3 B8 B9 110.6(8) . . ? B7 B8 B9 108.3(8) . . ? B4 B8 B9 59.0(6) . . ? B12 B8 B9 59.6(6) . . ? B4 B9 B10 107.4(8) . . ? B4 B9 B5 60.3(6) . . ? B10 B9 B5 59.8(6) . . ? B4 B9 B12 107.2(8) . . ? B10 B9 B12 60.2(6) . . ? B5 B9 B12 108.3(8) . . ? B4 B9 B8 59.5(6) . . ? B10 B9 B8 108.0(8) . . ? B5 B9 B8 108.4(7) . . ? B12 B9 B8 59.9(6) . . ? B6 B10 B5 61.0(6) . . ? B6 B10 B9 108.6(8) . . ? B5 B10 B9 60.3(6) . . ? B6 B10 B12 107.6(8) . . ? B5 B10 B12 108.7(8) . . ? B9 B10 B12 60.2(7) . . ? B6 B10 B11 60.1(6) . . ? B5 B10 B11 109.3(7) . . ? B9 B10 B11 108.0(8) . . ? B12 B10 B11 59.3(6) . . ? C2 B11 B12 102.5(7) . . ? C2 B11 B6 58.1(5) . . ? B12 B11 B6 107.5(8) . . ? C2 B11 B10 102.2(7) . . ? B12 B11 B10 60.1(6) . . ? B6 B11 B10 59.2(6) . . ? C2 B11 B7 58.2(5) . . ? B12 B11 B7 59.6(6) . . ? B6 B11 B7 108.0(7) . . ? B10 B11 B7 107.6(8) . . ? B11 B12 B7 61.1(6) . . ? B11 B12 B10 60.6(6) . . ? B7 B12 B10 109.2(8) . . ? B11 B12 B9 108.6(8) . . ? B7 B12 B9 108.3(8) . . ? B10 B12 B9 59.6(7) . . ? B11 B12 B8 108.2(7) . . ? B7 B12 B8 59.2(6) . . ? B10 B12 B8 108.0(8) . . ? B9 B12 B8 60.5(6) . . ? C3 B13 C4 57.9(5) . . ? C3 B13 B14 57.8(6) . . ? C4 B13 B14 104.8(8) . . ? C3 B13 B18 105.0(8) . . ? C4 B13 B18 105.9(8) . . ? B14 B13 B18 60.2(7) . . ? C3 B13 B17 105.2(8) . . ? C4 B13 B17 58.8(6) . . ? B14 B13 B17 108.3(8) . . ? B18 B13 B17 60.8(6) . . ? C3 B14 B13 59.9(6) . . ? C3 B14 B18 106.6(9) . . ? B13 B14 B18 60.1(7) . . ? C3 B14 B15 58.6(6) . . ? B13 B14 B15 108.3(8) . . ? B18 B14 B15 108.3(9) . . ? C3 B14 B19 105.4(8) . . ? B13 B14 B19 107.8(9) . . ? B18 B14 B19 59.9(7) . . ? B15 B14 B19 60.0(6) . . ? C3 B15 B20 106.5(8) . . ? C3 B15 B14 58.2(6) . . ? B20 B15 B14 108.7(9) . . ? C3 B15 B19 105.4(8) . . ? B20 B15 B19 60.1(7) . . ? B14 B15 B19 60.4(7) . . ? C3 B15 B16 62.1(6) . . ? B20 B15 B16 58.5(6) . . ? B14 B15 B16 110.0(8) . . ? B19 B15 B16 107.7(9) . . ? O1 B16 B20 129.7(9) . . ? O1 B16 C4 120.0(8) . . ? B20 B16 C4 105.2(8) . . ? O1 B16 B21 124.7(9) . . ? B20 B16 B21 61.7(7) . . ? C4 B16 B21 58.8(6) . . ? O1 B16 B15 124.2(9) . . ? B20 B16 B15 59.2(7) . . ? C4 B16 B15 102.0(8) . . ? B21 B16 B15 107.6(8) . . ? O1 B16 C3 120.1(8) . . ? B20 B16 C3 102.2(8) . . ? C4 B16 C3 56.2(5) . . ? B21 B16 C3 103.5(8) . . ? B15 B16 C3 55.8(5) . . ? C4 B17 B22 104.6(9) . . ? C4 B17 B13 59.6(6) . . ? B22 B17 B13 107.6(10) . . ? C4 B17 B21 59.0(6) . . ? B22 B17 B21 59.9(7) . . ? B13 B17 B21 109.0(9) . . ? C4 B17 B18 105.5(8) . . ? B22 B17 B18 60.3(7) . . ? B13 B17 B18 59.5(7) . . ? B21 B17 B18 108.9(9) . . ? B13 B18 B14 59.7(6) . . ? B13 B18 B19 107.9(8) . . ? B14 B18 B19 60.5(7) . . ? B13 B18 B22 106.5(8) . . ? B14 B18 B22 107.0(9) . . ? B19 B18 B22 59.4(7) . . ? B13 B18 B17 59.7(6) . . ? B14 B18 B17 107.1(8) . . ? B19 B18 B17 106.8(9) . . ? B22 B18 B17 58.7(7) . . ? B22 B19 B20 60.5(8) . . ? B22 B19 B18 60.5(7) . . ? B20 B19 B18 109.2(9) . . ? B22 B19 B15 107.1(9) . . ? B20 B19 B15 59.3(7) . . ? B18 B19 B15 107.7(8) . . ? B22 B19 B14 107.2(8) . . ? B20 B19 B14 107.3(8) . . ? B18 B19 B14 59.6(7) . . ? B15 B19 B14 59.6(6) . . ? B16 B20 B15 62.3(6) . . ? B16 B20 B19 111.1(8) . . ? B15 B20 B19 60.6(7) . . ? B16 B20 B22 108.0(8) . . ? B15 B20 B22 107.5(9) . . ? B19 B20 B22 59.5(7) . . ? B16 B20 B21 59.8(6) . . ? B15 B20 B21 108.4(8) . . ? B19 B20 B21 107.8(9) . . ? B22 B20 B21 59.0(7) . . ? C4 B21 B22 104.4(8) . . ? C4 B21 B16 60.1(6) . . ? B22 B21 B16 107.8(9) . . ? C4 B21 B17 59.1(6) . . ? B22 B21 B17 59.5(7) . . ? B16 B21 B17 109.5(8) . . ? C4 B21 B20 103.7(8) . . ? B22 B21 B20 60.0(7) . . ? B16 B21 B20 58.5(7) . . ? B17 B21 B20 107.3(9) . . ? B17 B22 B21 60.6(7) . . ? B17 B22 B19 109.1(9) . . ? B21 B22 B19 109.7(9) . . ? B17 B22 B20 109.0(8) . . ? B21 B22 B20 61.0(7) . . ? B19 B22 B20 60.0(7) . . ? B17 B22 B18 60.9(7) . . ? B21 B22 B18 110.0(8) . . ? B19 B22 B18 60.1(7) . . ? B20 B22 B18 108.5(9) . . ? C5 B23 C6 58.1(5) . . ? C5 B23 B24 58.6(6) . . ? C6 B23 B24 105.5(8) . . ? C5 B23 B28 104.5(8) . . ? C6 B23 B28 105.0(8) . . ? B24 B23 B28 59.6(7) . . ? C5 B23 B27 104.7(8) . . ? C6 B23 B27 58.1(6) . . ? B24 B23 B27 107.9(8) . . ? B28 B23 B27 60.4(7) . . ? C5 B24 B28 105.5(8) . . ? C5 B24 B23 58.8(6) . . ? B28 B24 B23 60.8(7) . . ? C5 B24 B25 58.8(6) . . ? B28 B24 B25 109.4(8) . . ? B23 B24 B25 108.9(8) . . ? C5 B24 B29 105.1(8) . . ? B28 B24 B29 61.1(7) . . ? B23 B24 B29 109.6(8) . . ? B25 B24 B29 60.1(7) . . ? C5 B25 B24 58.4(6) . . ? C5 B25 B26 58.8(6) . . ? B24 B25 B26 107.4(8) . . ? C5 B25 B29 105.0(8) . . ? B24 B25 B29 60.3(7) . . ? B26 B25 B29 107.4(9) . . ? C5 B25 B30 104.1(8) . . ? B24 B25 B30 107.1(9) . . ? B26 B25 B30 59.3(7) . . ? B29 B25 B30 59.5(7) . . ? C5 B26 C6 58.0(5) . . ? C5 B26 B31 105.2(8) . . ? C6 B26 B31 58.7(6) . . ? C5 B26 B30 105.2(9) . . ? C6 B26 B30 105.5(9) . . ? B31 B26 B30 60.2(7) . . ? C5 B26 B25 58.5(6) . . ? C6 B26 B25 106.1(8) . . ? B31 B26 B25 109.3(9) . . ? B30 B26 B25 61.1(7) . . ? C6 B27 B32 104.0(9) . . ? C6 B27 B31 58.2(6) . . ? B32 B27 B31 59.8(7) . . ? C6 B27 B28 103.9(8) . . ? B32 B27 B28 59.5(7) . . ? B31 B27 B28 106.9(10) . . ? C6 B27 B23 58.4(6) . . ? B32 B27 B23 105.8(10) . . ? B31 B27 B23 106.3(9) . . ? B28 B27 B23 58.6(7) . . ? B24 B28 B23 59.7(6) . . ? B24 B28 B32 107.1(9) . . ? B23 B28 B32 107.6(9) . . ? B24 B28 B29 60.0(7) . . ? B23 B28 B29 107.9(9) . . ? B32 B28 B29 59.5(7) . . ? B24 B28 B27 108.4(8) . . ? B23 B28 B27 60.9(7) . . ? B32 B28 B27 59.5(7) . . ? B29 B28 B27 107.9(9) . . ? B30 B29 B25 60.9(7) . . ? B30 B29 B32 59.4(7) . . ? B25 B29 B32 107.8(8) . . ? B30 B29 B24 107.7(8) . . ? B25 B29 B24 59.6(6) . . ? B32 B29 B24 106.5(9) . . ? B30 B29 B28 107.5(9) . . ? B25 B29 B28 107.2(8) . . ? B32 B29 B28 59.8(7) . . ? B24 B29 B28 58.9(7) . . ? B32 B30 B26 107.7(9) . . ? B32 B30 B31 60.6(8) . . ? B26 B30 B31 59.7(7) . . ? B32 B30 B29 60.4(8) . . ? B26 B30 B29 107.7(8) . . ? B31 B30 B29 109.0(10) . . ? B32 B30 B25 107.5(9) . . ? B26 B30 B25 59.5(6) . . ? B31 B30 B25 107.7(8) . . ? B29 B30 B25 59.6(7) . . ? C6 B31 B26 59.7(6) . . ? C6 B31 B30 106.3(8) . . ? B26 B31 B30 60.1(7) . . ? C6 B31 B32 104.9(8) . . ? B26 B31 B32 107.1(9) . . ? B30 B31 B32 59.4(8) . . ? C6 B31 B27 59.1(6) . . ? B26 B31 B27 108.8(8) . . ? B30 B31 B27 108.6(10) . . ? B32 B31 B27 60.0(7) . . ? B30 B32 B29 60.2(8) . . ? B30 B32 B31 60.0(7) . . ? B29 B32 B31 108.4(9) . . ? B30 B32 B27 109.3(9) . . ? B29 B32 B27 110.1(9) . . ? B31 B32 B27 60.2(7) . . ? B30 B32 B28 108.8(9) . . ? B29 B32 B28 60.7(8) . . ? B31 B32 B28 108.5(8) . . ? B27 B32 B28 61.1(7) . . ? B16 O1 C7 124.0(9) . . ? C2 C1 B4 111.7(7) . . ? C2 C1 B6 61.8(5) . . ? B4 C1 B6 117.2(7) . . ? C2 C1 B5 113.0(7) . . ? B4 C1 B5 63.9(6) . . ? B6 C1 B5 64.3(6) . . ? C2 C1 B3 63.2(5) . . ? B4 C1 B3 62.9(6) . . ? B6 C1 B3 118.5(6) . . ? B5 C1 B3 118.3(7) . . ? C2 C1 Se1 114.3(5) . . ? B4 C1 Se1 112.8(5) . . ? B6 C1 Se1 126.8(6) . . ? B5 C1 Se1 129.0(6) . . ? B3 C1 Se1 99.3(5) . . ? C1 C2 B11 113.2(7) . . ? C1 C2 B6 62.0(5) . . ? B11 C2 B6 64.2(6) . . ? C1 C2 B7 112.9(7) . . ? B11 C2 B7 64.7(6) . . ? B6 C2 B7 118.5(7) . . ? C1 C2 B3 63.8(5) . . ? B11 C2 B3 118.4(7) . . ? B6 C2 B3 119.3(7) . . ? B7 C2 B3 62.7(5) . . ? C1 C2 Se2 114.0(5) . . ? B11 C2 Se2 129.0(6) . . ? B6 C2 Se2 126.5(6) . . ? B7 C2 Se2 111.6(6) . . ? B3 C2 Se2 99.0(5) . . ? C4 C3 B14 111.2(7) . . ? C4 C3 B15 110.1(7) . . ? B14 C3 B15 63.2(6) . . ? C4 C3 B13 61.5(6) . . ? B14 C3 B13 62.2(6) . . ? B15 C3 B13 113.9(7) . . ? C4 C3 B16 60.0(5) . . ? B14 C3 B16 114.0(7) . . ? B15 C3 B16 62.1(6) . . ? B13 C3 B16 112.7(7) . . ? C4 C3 Se3 120.0(5) . . ? B14 C3 Se3 122.7(7) . . ? B15 C3 Se3 115.9(6) . . ? B13 C3 Se3 123.7(6) . . ? B16 C3 Se3 112.7(6) . . ? C3 C4 B21 111.2(7) . . ? C3 C4 B17 109.6(7) . . ? B21 C4 B17 61.9(6) . . ? C3 C4 B13 60.6(6) . . ? B21 C4 B13 113.0(7) . . ? B17 C4 B13 61.6(6) . . ? C3 C4 B16 63.8(6) . . ? B21 C4 B16 61.1(6) . . ? B17 C4 B16 112.7(7) . . ? B13 C4 B16 115.0(7) . . ? C3 C4 Se4 118.0(5) . . ? B21 C4 Se4 127.5(6) . . ? B17 C4 Se4 113.8(7) . . ? B13 C4 Se4 106.3(6) . . ? B16 C4 Se4 128.2(6) . . ? C6 C5 B24 111.8(7) . . ? C6 C5 B23 62.0(6) . . ? B24 C5 B23 62.6(7) . . ? C6 C5 B25 112.6(7) . . ? B24 C5 B25 62.8(6) . . ? B23 C5 B25 115.4(8) . . ? C6 C5 B26 61.7(6) . . ? B24 C5 B26 114.2(7) . . ? B23 C5 B26 115.0(7) . . ? B25 C5 B26 62.8(6) . . ? C6 C5 Se5 117.6(6) . . ? B24 C5 Se5 123.2(6) . . ? B23 C5 Se5 120.5(6) . . ? B25 C5 Se5 116.9(6) . . ? B26 C5 Se5 112.7(6) . . ? C5 C6 B31 109.3(7) . . ? C5 C6 B27 110.4(8) . . ? B31 C6 B27 62.7(7) . . ? C5 C6 B26 60.2(5) . . ? B31 C6 B26 61.6(6) . . ? B27 C6 B26 113.3(8) . . ? C5 C6 B23 59.8(6) . . ? B31 C6 B23 114.0(8) . . ? B27 C6 B23 63.5(6) . . ? B26 C6 B23 111.9(7) . . ? C5 C6 Se6 118.9(6) . . ? B31 C6 Se6 122.6(6) . . ? B27 C6 Se6 120.3(7) . . ? B26 C6 Se6 119.2(6) . . ? B23 C6 Se6 116.1(6) . . ? C9 C8 C12 107.7(9) . . ? C9 C8 C13 127.2(10) . . ? C12 C8 C13 125.0(10) . . ? C9 C8 Ir1 70.4(5) . . ? C12 C8 Ir1 70.6(5) . . ? C13 C8 Ir1 126.4(7) . . ? C8 C9 C10 108.1(8) . . ? C8 C9 C14 126.2(10) . . ? C10 C9 C14 125.3(10) . . ? C8 C9 Ir1 71.6(5) . . ? C10 C9 Ir1 71.0(5) . . ? C14 C9 Ir1 128.3(7) . . ? C11 C10 C9 107.6(9) . . ? C11 C10 C15 127.2(10) . . ? C9 C10 C15 124.9(9) . . ? C11 C10 Ir1 71.4(5) . . ? C9 C10 Ir1 70.3(5) . . ? C15 C10 Ir1 128.3(7) . . ? C10 C11 C12 108.4(9) . . ? C10 C11 C16 126.2(9) . . ? C12 C11 C16 125.2(8) . . ? C10 C11 Ir1 70.7(5) . . ? C12 C11 Ir1 70.6(5) . . ? C16 C11 Ir1 129.2(7) . . ? C11 C12 C8 108.2(8) . . ? C11 C12 C17 124.9(9) . . ? C8 C12 C17 126.7(10) . . ? C11 C12 Ir1 71.3(5) . . ? C8 C12 Ir1 71.2(5) . . ? C17 C12 Ir1 127.6(7) . . ? C22 C18 C19 108.2(8) . . ? C22 C18 C23 125.1(10) . . ? C19 C18 C23 126.6(9) . . ? C22 C18 Ir3 71.6(5) . . ? C19 C18 Ir3 70.7(5) . . ? C23 C18 Ir3 127.5(7) . . ? C20 C19 C18 107.5(8) . . ? C20 C19 C24 127.3(10) . . ? C18 C19 C24 124.7(9) . . ? C20 C19 Ir3 71.8(5) . . ? C18 C19 Ir3 70.6(5) . . ? C24 C19 Ir3 129.4(7) . . ? C21 C20 C19 107.7(8) . . ? C21 C20 C25 126.2(9) . . ? C19 C20 C25 126.0(9) . . ? C21 C20 Ir3 70.7(5) . . ? C19 C20 Ir3 70.4(5) . . ? C25 C20 Ir3 126.7(7) . . ? C20 C21 C22 109.3(8) . . ? C20 C21 C26 125.8(9) . . ? C22 C21 C26 124.5(9) . . ? C20 C21 Ir3 71.6(5) . . ? C22 C21 Ir3 71.3(5) . . ? C26 C21 Ir3 129.1(7) . . ? C18 C22 C21 107.2(8) . . ? C18 C22 C27 127.0(9) . . ? C21 C22 C27 125.7(9) . . ? C18 C22 Ir3 70.6(5) . . ? C21 C22 Ir3 70.9(5) . . ? C27 C22 Ir3 125.9(6) . . ? C33 C28 C29 119.2(12) . . ? C30 C29 C28 117.4(14) . . ? C31 C30 C29 117.5(16) . . ? C30 C31 C32 130.8(19) . . ? C31 C32 C33 113.1(16) . . ? C28 C33 C32 121.9(13) . . ? C28 C33 C34 121.6(13) . . ? C32 C33 C34 116.4(14) . . ? C40 C35 C36 119(2) . . ? C37 C36 C35 131(2) . . ? C36 C37 C38 103(2) . . ? C39 C38 C37 137(3) . . ? C38 C39 C40 108(3) . . ? C41 C40 C35 131(3) . . ? C41 C40 C39 108(3) . . ? C35 C40 C39 121(3) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.282 _refine_diff_density_min -0.801 _refine_diff_density_rms 0.156 # Attachment 'complex 7.cif' data_f50106c _database_code_depnum_ccdc_archive 'CCDC 643380' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H29 B10 Ir O2 Se2' _chemical_formula_weight 687.59 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.209(6) _cell_length_b 11.538(5) _cell_length_c 14.851(6) _cell_angle_alpha 90.00 _cell_angle_beta 96.042(7) _cell_angle_gamma 90.00 _cell_volume 2421.2(17) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 792 _cell_measurement_theta_min 2.235 _cell_measurement_theta_max 22.192 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.886 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296 _exptl_absorpt_coefficient_mu 8.530 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3610 _exptl_absorpt_correction_T_max 0.4826 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9743 _diffrn_reflns_av_R_equivalents 0.0587 _diffrn_reflns_av_sigmaI/netI 0.0776 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 25.01 _reflns_number_total 4252 _reflns_number_gt 2735 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4252 _refine_ls_number_parameters 275 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0755 _refine_ls_R_factor_gt 0.0415 _refine_ls_wR_factor_ref 0.0853 _refine_ls_wR_factor_gt 0.0753 _refine_ls_goodness_of_fit_ref 0.922 _refine_ls_restrained_S_all 0.922 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.25915(2) 0.78041(3) 0.08248(2) 0.04537(13) Uani 1 1 d . . . Se1 Se 0.17201(7) 0.92455(7) -0.00423(5) 0.0558(3) Uani 1 1 d . . . Se2 Se 0.34355(6) 0.91941(7) 0.17752(6) 0.0542(3) Uani 1 1 d . . . C1 C 0.2055(6) 1.0699(6) 0.0565(5) 0.042(2) Uani 1 1 d . . . C2 C 0.2853(6) 1.0676(7) 0.1403(6) 0.050(2) Uani 1 1 d . . . O1 O 0.3757(6) 1.0649(7) -0.0099(6) 0.127(4) Uani 1 1 d . . . O2 O 0.1268(5) 0.9974(6) 0.2086(4) 0.0688(18) Uani 1 1 d . . . C3 C 0.4161(9) 1.0958(11) -0.0811(8) 0.133(5) Uani 1 1 d . . . H3A H 0.4514 1.0317 -0.1014 0.199 Uiso 1 1 calc R . . H3B H 0.4581 1.1596 -0.0658 0.199 Uiso 1 1 calc R . . H3C H 0.3685 1.1188 -0.1285 0.199 Uiso 1 1 calc R . . C4 C 0.0290(7) 0.9707(10) 0.1873(7) 0.106(4) Uani 1 1 d . . . H4A H 0.0129 0.9050 0.2221 0.158 Uiso 1 1 calc R . . H4B H 0.0169 0.9532 0.1239 0.158 Uiso 1 1 calc R . . H4C H -0.0086 1.0361 0.2014 0.158 Uiso 1 1 calc R . . B3 B 0.3178(10) 1.1294(11) 0.0395(9) 0.079(4) Uani 1 1 d . . . B4 B 0.2083(8) 1.1958(9) -0.0041(8) 0.068(3) Uani 1 1 d . . . H4 H 0.1889 1.2025 -0.0776 0.082 Uiso 1 1 calc R . . B5 B 0.1221(8) 1.1709(8) 0.0711(7) 0.061(3) Uani 1 1 d . . . H5 H 0.0471 1.1614 0.0451 0.073 Uiso 1 1 calc R . . B6 B 0.1673(8) 1.0877(10) 0.1673(7) 0.058(3) Uani 1 1 d . . . B7 B 0.3516(10) 1.1893(9) 0.1452(10) 0.095(5) Uani 1 1 d . . . H7 H 0.4272 1.1920 0.1705 0.113 Uiso 1 1 calc R . . B8 B 0.2987(10) 1.2768(11) 0.0536(11) 0.102(5) Uani 1 1 d . . . H8 H 0.3386 1.3406 0.0179 0.122 Uiso 1 1 calc R . . B9 B 0.1810(10) 1.3051(9) 0.0722(8) 0.083(4) Uani 1 1 d . . . H9 H 0.1443 1.3852 0.0488 0.100 Uiso 1 1 calc R . . B10 B 0.1607(11) 1.2398(10) 0.1758(9) 0.092(5) Uani 1 1 d . . . H10 H 0.1117 1.2797 0.2193 0.110 Uiso 1 1 calc R . . B11 B 0.2632(10) 1.1673(9) 0.2209(8) 0.082(4) Uani 1 1 d . . . H11 H 0.2821 1.1564 0.2941 0.098 Uiso 1 1 calc R . . B12 B 0.2719(11) 1.3021(10) 0.1654(11) 0.111(6) Uani 1 1 d . . . H12 H 0.2965 1.3806 0.2028 0.133 Uiso 1 1 calc R . . C5 C 0.3135(7) 0.6245(7) 0.0248(6) 0.055(2) Uani 1 1 d . . . C6 C 0.2145(8) 0.6258(7) 0.0049(6) 0.055(2) Uani 1 1 d . . . C7 C 0.1723(7) 0.6280(7) 0.0875(7) 0.063(3) Uani 1 1 d . . . C8 C 0.2483(8) 0.6240(6) 0.1606(6) 0.062(3) Uani 1 1 d . . . C9 C 0.3363(7) 0.6203(7) 0.1202(6) 0.058(2) Uani 1 1 d . . . C10 C 0.3799(7) 0.6216(9) -0.0452(6) 0.095(4) Uani 1 1 d . . . H10A H 0.3869 0.5433 -0.0652 0.142 Uiso 1 1 calc R . . H10B H 0.4404 0.6509 -0.0203 0.142 Uiso 1 1 calc R . . H10C H 0.3557 0.6688 -0.0956 0.142 Uiso 1 1 calc R . . C11 C 0.1553(8) 0.6172(8) -0.0863(6) 0.104(4) Uani 1 1 d . . . H11A H 0.1908 0.6467 -0.1328 0.157 Uiso 1 1 calc R . . H11B H 0.0984 0.6618 -0.0849 0.157 Uiso 1 1 calc R . . H11C H 0.1391 0.5376 -0.0988 0.157 Uiso 1 1 calc R . . C12 C 0.0675(7) 0.6287(9) 0.1018(8) 0.113(4) Uani 1 1 d . . . H12A H 0.0304 0.6438 0.0452 0.169 Uiso 1 1 calc R . . H12B H 0.0559 0.6880 0.1446 0.169 Uiso 1 1 calc R . . H12C H 0.0503 0.5546 0.1245 0.169 Uiso 1 1 calc R . . C13 C 0.2378(9) 0.6193(9) 0.2599(6) 0.115(5) Uani 1 1 d . . . H13A H 0.2266 0.5408 0.2772 0.173 Uiso 1 1 calc R . . H13B H 0.1853 0.6668 0.2726 0.173 Uiso 1 1 calc R . . H13C H 0.2946 0.6475 0.2935 0.173 Uiso 1 1 calc R . . C14 C 0.4318(8) 0.6097(9) 0.1685(8) 0.107(4) Uani 1 1 d . . . H14A H 0.4453 0.5296 0.1815 0.160 Uiso 1 1 calc R . . H14B H 0.4349 0.6526 0.2241 0.160 Uiso 1 1 calc R . . H14C H 0.4774 0.6401 0.1314 0.160 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 0.0665(3) 0.02530(17) 0.0454(2) 0.00106(17) 0.01125(15) 0.00463(18) Se1 0.0867(7) 0.0338(5) 0.0439(5) -0.0007(4) -0.0068(5) 0.0057(5) Se2 0.0580(6) 0.0333(5) 0.0683(6) 0.0053(4) -0.0080(5) 0.0040(4) C1 0.055(6) 0.028(4) 0.041(5) -0.002(4) 0.002(4) 0.007(4) C2 0.057(6) 0.032(5) 0.062(6) 0.001(4) 0.002(4) 0.001(4) O1 0.126(7) 0.109(7) 0.163(8) 0.074(6) 0.096(7) 0.032(5) O2 0.071(5) 0.082(5) 0.056(4) 0.024(4) 0.022(3) 0.016(4) C3 0.181(15) 0.121(12) 0.103(10) 0.011(9) 0.050(10) 0.005(11) C4 0.067(8) 0.130(11) 0.124(10) 0.027(8) 0.032(7) 0.004(8) B3 0.087(10) 0.055(8) 0.099(10) 0.036(7) 0.030(8) -0.008(7) B4 0.085(9) 0.045(7) 0.074(8) 0.023(6) 0.008(6) -0.007(6) B5 0.061(8) 0.042(6) 0.077(8) 0.004(5) -0.002(6) 0.013(5) B6 0.076(8) 0.058(7) 0.040(6) -0.001(5) 0.011(5) 0.024(6) B7 0.097(11) 0.033(7) 0.144(13) 0.016(7) -0.034(9) -0.023(7) B8 0.101(11) 0.046(8) 0.155(14) 0.048(9) -0.004(9) -0.010(8) B9 0.113(12) 0.035(7) 0.096(10) 0.001(6) -0.021(8) 0.015(7) B10 0.130(13) 0.052(8) 0.091(10) -0.030(7) -0.002(8) 0.040(8) B11 0.139(12) 0.036(6) 0.065(8) -0.015(6) -0.012(8) 0.009(7) B12 0.137(14) 0.035(7) 0.142(14) -0.003(8) -0.069(11) 0.001(8) C5 0.064(7) 0.031(5) 0.074(7) -0.007(4) 0.019(5) 0.014(5) C6 0.102(8) 0.023(4) 0.041(5) 0.000(4) 0.007(5) -0.009(5) C7 0.073(7) 0.026(5) 0.088(8) 0.008(5) 0.003(6) -0.009(5) C8 0.124(9) 0.016(4) 0.051(6) 0.005(4) 0.035(6) 0.005(5) C9 0.085(8) 0.030(5) 0.055(6) -0.002(4) -0.005(5) 0.016(5) C10 0.119(10) 0.079(8) 0.096(8) -0.013(7) 0.054(7) 0.015(7) C11 0.179(13) 0.048(7) 0.078(8) -0.003(6) -0.024(8) -0.015(7) C12 0.089(9) 0.058(7) 0.201(13) 0.006(8) 0.060(9) -0.010(7) C13 0.233(15) 0.053(7) 0.068(7) 0.013(6) 0.052(8) 0.004(8) C14 0.104(10) 0.063(7) 0.142(10) -0.001(7) -0.039(8) 0.029(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ir1 C7 2.154(8) . ? Ir1 C8 2.160(8) . ? Ir1 C5 2.169(8) . ? Ir1 C6 2.181(8) . ? Ir1 C9 2.190(8) . ? Ir1 Se1 2.3710(11) . ? Ir1 Se2 2.3762(11) . ? Se1 C1 1.939(7) . ? Se2 C2 1.954(8) . ? C1 C2 1.594(10) . ? C1 B5 1.692(12) . ? C1 B4 1.713(12) . ? C1 B3 1.780(14) . ? C1 B6 1.798(12) . ? C2 B7 1.688(13) . ? C2 B11 1.713(13) . ? C2 B3 1.763(14) . ? C2 B6 1.780(13) . ? O1 C3 1.305(11) . ? O1 B3 1.377(14) . ? O2 B6 1.366(12) . ? O2 C4 1.426(10) . ? B3 B7 1.736(18) . ? B3 B8 1.738(18) . ? B3 B4 1.794(16) . ? B4 B8 1.739(17) . ? B4 B9 1.765(17) . ? B4 B5 1.766(15) . ? B5 B9 1.759(15) . ? B5 B10 1.780(15) . ? B5 B6 1.785(13) . ? B6 B11 1.762(16) . ? B6 B10 1.763(15) . ? B7 B12 1.771(19) . ? B7 B11 1.790(19) . ? B7 B8 1.794(17) . ? B8 B9 1.75(2) . ? B8 B12 1.77(2) . ? B9 B10 1.764(19) . ? B9 B12 1.792(16) . ? B10 B11 1.750(17) . ? B10 B12 1.76(2) . ? B11 B12 1.770(17) . ? C5 C6 1.408(11) . ? C5 C9 1.420(11) . ? C5 C10 1.476(11) . ? C6 C7 1.421(12) . ? C6 C11 1.521(11) . ? C7 C8 1.450(12) . ? C7 C12 1.526(12) . ? C8 C9 1.443(12) . ? C8 C13 1.499(11) . ? C9 C14 1.471(11) . ? 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 C7 Ir1 C8 39.3(3) . . ? C7 Ir1 C5 64.3(4) . . ? C8 Ir1 C5 64.4(3) . . ? C7 Ir1 C6 38.3(3) . . ? C8 Ir1 C6 64.4(3) . . ? C5 Ir1 C6 37.7(3) . . ? C7 Ir1 C9 64.9(4) . . ? C8 Ir1 C9 38.7(3) . . ? C5 Ir1 C9 38.0(3) . . ? C6 Ir1 C9 63.6(3) . . ? C7 Ir1 Se1 108.8(3) . . ? C8 Ir1 Se1 144.6(3) . . ? C5 Ir1 Se1 123.7(3) . . ? C6 Ir1 Se1 100.4(2) . . ? C9 Ir1 Se1 161.6(2) . . ? C7 Ir1 Se2 141.8(3) . . ? C8 Ir1 Se2 107.8(3) . . ? C5 Ir1 Se2 128.0(3) . . ? C6 Ir1 Se2 165.1(3) . . ? C9 Ir1 Se2 102.1(2) . . ? Se1 Ir1 Se2 92.94(4) . . ? C1 Se1 Ir1 105.4(2) . . ? C2 Se2 Ir1 104.5(2) . . ? C2 C1 B5 111.2(6) . . ? C2 C1 B4 111.7(7) . . ? B5 C1 B4 62.5(6) . . ? C2 C1 B3 62.7(6) . . ? B5 C1 B3 113.8(7) . . ? B4 C1 B3 61.8(6) . . ? C2 C1 B6 63.0(5) . . ? B5 C1 B6 61.4(5) . . ? B4 C1 B6 114.2(7) . . ? B3 C1 B6 116.6(7) . . ? C2 C1 Se1 117.9(5) . . ? B5 C1 Se1 121.0(6) . . ? B4 C1 Se1 120.5(6) . . ? B3 C1 Se1 116.6(6) . . ? B6 C1 Se1 116.2(6) . . ? C1 C2 B7 111.6(7) . . ? C1 C2 B11 111.5(7) . . ? B7 C2 B11 63.5(7) . . ? C1 C2 B3 63.8(6) . . ? B7 C2 B3 60.4(7) . . ? B11 C2 B3 113.9(7) . . ? C1 C2 B6 64.1(5) . . ? B7 C2 B6 114.6(8) . . ? B11 C2 B6 60.6(6) . . ? B3 C2 B6 118.4(7) . . ? C1 C2 Se2 118.7(5) . . ? B7 C2 Se2 119.9(6) . . ? B11 C2 Se2 119.6(6) . . ? B3 C2 Se2 117.0(6) . . ? B6 C2 Se2 115.5(6) . . ? C3 O1 B3 128.5(10) . . ? B6 O2 C4 120.8(8) . . ? O1 B3 B7 125.0(12) . . ? O1 B3 B8 134.7(10) . . ? B7 B3 B8 62.2(8) . . ? O1 B3 C2 117.3(9) . . ? B7 B3 C2 57.7(6) . . ? B8 B3 C2 103.6(10) . . ? O1 B3 C1 117.5(10) . . ? B7 B3 C1 101.1(9) . . ? B8 B3 C1 101.9(9) . . ? C2 B3 C1 53.5(5) . . ? O1 B3 B4 125.7(11) . . ? B7 B3 B4 107.6(10) . . ? B8 B3 B4 59.0(7) . . ? C2 B3 B4 100.6(8) . . ? C1 B3 B4 57.3(6) . . ? C1 B4 B8 104.7(8) . . ? C1 B4 B9 104.4(8) . . ? B8 B4 B9 60.1(8) . . ? C1 B4 B5 58.2(5) . . ? B8 B4 B5 107.5(9) . . ? B9 B4 B5 59.7(7) . . ? C1 B4 B3 61.0(6) . . ? B8 B4 B3 58.9(7) . . ? B9 B4 B3 108.3(9) . . ? B5 B4 B3 109.6(8) . . ? C1 B5 B9 105.6(8) . . ? C1 B5 B4 59.3(5) . . ? B9 B5 B4 60.1(7) . . ? C1 B5 B10 105.3(7) . . ? B9 B5 B10 59.8(7) . . ? B4 B5 B10 108.0(9) . . ? C1 B5 B6 62.2(5) . . ? B9 B5 B6 109.6(8) . . ? B4 B5 B6 112.3(8) . . ? B10 B5 B6 59.3(6) . . ? O2 B6 B11 122.5(8) . . ? O2 B6 B10 134.3(9) . . ? B11 B6 B10 59.5(7) . . ? O2 B6 C2 117.0(8) . . ? B11 B6 C2 57.8(6) . . ? B10 B6 C2 101.8(8) . . ? O2 B6 B5 129.5(9) . . ? B11 B6 B5 106.1(8) . . ? B10 B6 B5 60.2(6) . . ? C2 B6 B5 99.1(7) . . ? O2 B6 C1 120.4(8) . . ? B11 B6 C1 100.3(8) . . ? B10 B6 C1 101.7(8) . . ? C2 B6 C1 52.9(5) . . ? B5 B6 C1 56.4(5) . . ? C2 B7 B3 61.9(6) . . ? C2 B7 B12 104.8(10) . . ? B3 B7 B12 109.0(9) . . ? C2 B7 B11 58.9(6) . . ? B3 B7 B11 111.4(9) . . ? B12 B7 B11 59.6(8) . . ? C2 B7 B8 104.3(9) . . ? B3 B7 B8 58.9(8) . . ? B12 B7 B8 59.4(8) . . ? B11 B7 B8 106.8(10) . . ? B3 B8 B4 62.1(7) . . ? B3 B8 B9 111.4(9) . . ? B4 B8 B9 60.7(7) . . ? B3 B8 B12 109.1(9) . . ? B4 B8 B12 109.4(10) . . ? B9 B8 B12 61.2(8) . . ? B3 B8 B7 58.9(7) . . ? B4 B8 B7 107.5(8) . . ? B9 B8 B7 108.4(11) . . ? B12 B8 B7 59.6(8) . . ? B8 B9 B5 107.2(8) . . ? B8 B9 B10 107.7(9) . . ? B5 B9 B10 60.7(7) . . ? B8 B9 B4 59.2(8) . . ? B5 B9 B4 60.2(6) . . ? B10 B9 B4 108.8(8) . . ? B8 B9 B12 59.8(8) . . ? B5 B9 B12 107.1(8) . . ? B10 B9 B12 59.2(8) . . ? B4 B9 B12 107.1(9) . . ? B11 B10 B12 60.6(7) . . ? B11 B10 B6 60.2(6) . . ? B12 B10 B6 110.2(9) . . ? B11 B10 B9 109.4(11) . . ? B12 B10 B9 61.2(8) . . ? B6 B10 B9 110.4(8) . . ? B11 B10 B5 106.8(8) . . ? B12 B10 B5 107.7(10) . . ? B6 B10 B5 60.5(6) . . ? B9 B10 B5 59.5(6) . . ? C2 B11 B10 105.1(8) . . ? C2 B11 B6 61.6(6) . . ? B10 B11 B6 60.3(7) . . ? C2 B11 B12 103.8(9) . . ? B10 B11 B12 59.9(7) . . ? B6 B11 B12 109.7(8) . . ? C2 B11 B7 57.6(6) . . ? B10 B11 B7 107.6(9) . . ? B6 B11 B7 110.6(8) . . ? B12 B11 B7 59.7(8) . . ? B10 B12 B8 107.4(9) . . ? B10 B12 B11 59.5(8) . . ? B8 B12 B11 108.9(9) . . ? B10 B12 B7 108.1(9) . . ? B8 B12 B7 61.0(8) . . ? B11 B12 B7 60.7(7) . . ? B10 B12 B9 59.6(7) . . ? B8 B12 B9 59.0(7) . . ? B11 B12 B9 107.2(9) . . ? B7 B12 B9 107.8(10) . . ? C6 C5 C9 109.1(8) . . ? C6 C5 C10 123.5(9) . . ? C9 C5 C10 127.3(9) . . ? C6 C5 Ir1 71.6(5) . . ? C9 C5 Ir1 71.8(5) . . ? C10 C5 Ir1 125.3(6) . . ? C5 C6 C7 108.8(8) . . ? C5 C6 C11 129.3(9) . . ? C7 C6 C11 121.7(10) . . ? C5 C6 Ir1 70.7(5) . . ? C7 C6 Ir1 69.8(5) . . ? C11 C6 Ir1 128.8(6) . . ? C6 C7 C8 107.3(8) . . ? C6 C7 C12 128.8(10) . . ? C8 C7 C12 123.9(10) . . ? C6 C7 Ir1 71.9(5) . . ? C8 C7 Ir1 70.6(5) . . ? C12 C7 Ir1 124.9(6) . . ? C9 C8 C7 107.4(8) . . ? C9 C8 C13 126.1(10) . . ? C7 C8 C13 126.4(10) . . ? C9 C8 Ir1 71.8(5) . . ? C7 C8 Ir1 70.1(5) . . ? C13 C8 Ir1 125.3(6) . . ? C5 C9 C8 107.3(8) . . ? C5 C9 C14 126.2(10) . . ? C8 C9 C14 126.4(9) . . ? C5 C9 Ir1 70.2(5) . . ? C8 C9 Ir1 69.5(5) . . ? C14 C9 Ir1 127.3(6) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.134 _refine_diff_density_min -0.807 _refine_diff_density_rms 0.129