Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Guo-Xin Jin' _publ_contact_author_email GXJIN@FUDAN.EDU.CN loop_ _publ_author_name 'Guo-Xin Jin' 'Yue-Jian Lin' 'Xu-Qiong Xiao' data_f70511a _database_code_depnum_ccdc_archive 'CCDC 671964' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H102 B30 Ir3 N7 S6' _chemical_formula_weight 1942.69 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 16.643(5) _cell_length_b 17.146(5) _cell_length_c 19.270(5) _cell_angle_alpha 110.786(4) _cell_angle_beta 99.887(4) _cell_angle_gamma 111.719(4) _cell_volume 4476(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 978 _cell_measurement_theta_min 2.330 _cell_measurement_theta_max 21.105 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.441 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1904 _exptl_absorpt_coefficient_mu 4.625 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4581 _exptl_absorpt_correction_T_max 0.4581 _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_% 6.72 _diffrn_reflns_number 19005 _diffrn_reflns_av_R_equivalents 0.0524 _diffrn_reflns_av_sigmaI/netI 0.1436 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 25.01 _reflns_number_total 15619 _reflns_number_gt 8393 _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. There are disordered solvents in the voids, which can not be refined properly. PLATON SQUEEZE process was used to omit these solvent molecules the structures were refined to convergence. ; _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^)+(0.0682P)^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 15619 _refine_ls_number_parameters 948 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1243 _refine_ls_R_factor_gt 0.0656 _refine_ls_wR_factor_ref 0.1626 _refine_ls_wR_factor_gt 0.1442 _refine_ls_goodness_of_fit_ref 0.895 _refine_ls_restrained_S_all 0.895 _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 1.21834(3) 0.26498(4) 0.36138(3) 0.04814(16) Uani 1 1 d . . . Ir2 Ir 0.66694(4) 0.03789(3) 0.37027(3) 0.05157(17) Uani 1 1 d . . . Ir3 Ir 0.78360(4) 0.31742(4) 0.04354(3) 0.05430(17) Uani 1 1 d . . . S1 S 1.1380(2) 0.3041(2) 0.27691(19) 0.0510(8) Uani 1 1 d . . . S2 S 1.3602(2) 0.3794(3) 0.3709(2) 0.0633(10) Uani 1 1 d . . . S3 S 0.8311(2) 0.1206(2) 0.42404(18) 0.0528(8) Uani 1 1 d . . . S4 S 0.6681(3) 0.0362(3) 0.4934(2) 0.0688(11) Uani 1 1 d . . . S5 S 0.7536(2) 0.3926(2) 0.15703(19) 0.0601(9) Uani 1 1 d . . . S6 S 0.6256(2) 0.2033(3) -0.01747(19) 0.0695(11) Uani 1 1 d . . . N1 N 0.9209(6) 0.3353(6) 0.3471(5) 0.040(2) Uani 1 1 d . . . N2 N 1.1379(7) 0.3638(7) 0.4725(6) 0.048(3) Uani 1 1 d . . . N3 N 1.2813(7) 0.4130(8) 0.5317(6) 0.063(3) Uani 1 1 d . . . N4 N 0.7019(7) 0.2322(7) 0.3863(5) 0.045(2) Uani 1 1 d . . . N5 N 0.6000(7) 0.1841(8) 0.4366(6) 0.051(3) Uani 1 1 d . . . N6 N 0.8701(7) 0.2626(7) 0.1617(6) 0.052(3) Uani 1 1 d . . . N7 N 0.7880(8) 0.1428(8) 0.0481(6) 0.064(3) Uani 1 1 d . . . B1 B 1.2789(10) 0.5068(11) 0.3610(9) 0.055(4) Uani 1 1 d . . . H1 H 1.2650 0.5168 0.4165 0.066 Uiso 1 1 calc R . . B2 B 1.2041(10) 0.4974(9) 0.2800(9) 0.052(4) Uani 1 1 d . . . H2 H 1.1402 0.5010 0.2831 0.063 Uiso 1 1 calc R . . B3 B 1.2076(11) 0.4203(11) 0.1924(10) 0.060(4) Uani 1 1 d . . . H3 H 1.1463 0.3725 0.1383 0.072 Uiso 1 1 calc R . . B4 B 1.2894(11) 0.3898(12) 0.2198(9) 0.058(4) Uani 1 1 d . . . H4 H 1.2809 0.3197 0.1821 0.070 Uiso 1 1 calc R . . B5 B 1.3982(11) 0.4832(11) 0.2696(10) 0.061(4) Uani 1 1 d . . . H5 H 1.4614 0.4779 0.2665 0.073 Uiso 1 1 calc R . . B6 B 1.3922(11) 0.5573(11) 0.3582(11) 0.067(5) Uani 1 1 d . . . H6 H 1.4527 0.6003 0.4132 0.081 Uiso 1 1 calc R . . B7 B 1.3107(13) 0.5985(13) 0.3294(14) 0.091(7) Uani 1 1 d . . . H7 H 1.3189 0.6692 0.3644 0.110 Uiso 1 1 calc R . . B8 B 1.2647(13) 0.5436(13) 0.2269(11) 0.075(5) Uani 1 1 d . . . H8 H 1.2410 0.5775 0.1950 0.091 Uiso 1 1 calc R . . B9 B 1.3205(12) 0.4739(12) 0.1885(10) 0.067(5) Uani 1 1 d . . . H9 H 1.3340 0.4635 0.1328 0.080 Uiso 1 1 calc R . . B10 B 1.3825(13) 0.5824(14) 0.2757(12) 0.085(6) Uani 1 1 d . . . H10 H 1.4376 0.6441 0.2772 0.102 Uiso 1 1 calc R . . B11 B 0.8226(11) 0.2297(10) 0.5791(8) 0.053(4) Uani 1 1 d . . . H11 H 0.7820 0.2565 0.5524 0.063 Uiso 1 1 calc R . . B12 B 0.9402(11) 0.2686(13) 0.5925(10) 0.076(5) Uani 1 1 d . . . H12 H 0.9768 0.3214 0.5741 0.091 Uiso 1 1 calc R . . B13 B 0.9672(12) 0.1774(15) 0.5835(11) 0.086(6) Uani 1 1 d . . . H13 H 1.0224 0.1716 0.5612 0.104 Uiso 1 1 calc R . . B14 B 0.8654(14) 0.0811(14) 0.5621(10) 0.081(6) Uani 1 1 d . . . H14 H 0.8526 0.0095 0.5235 0.097 Uiso 1 1 calc R . . B15 B 0.8236(14) 0.1031(15) 0.6415(9) 0.084(6) Uani 1 1 d . . . H15 H 0.7834 0.0478 0.6561 0.101 Uiso 1 1 calc R . . B16 B 0.8025(12) 0.1982(13) 0.6539(9) 0.075(5) Uani 1 1 d . . . H16 H 0.7479 0.2044 0.6769 0.089 Uiso 1 1 calc R . . B17 B 0.9071(13) 0.3003(16) 0.6804(10) 0.089(7) Uani 1 1 d . . . H17 H 0.9223 0.3725 0.7202 0.107 Uiso 1 1 calc R . . B18 B 0.9882(13) 0.2614(17) 0.6766(10) 0.096(7) Uani 1 1 d . . . H18 H 1.0598 0.3121 0.7164 0.115 Uiso 1 1 calc R . . B19 B 0.9419(17) 0.1431(18) 0.6544(11) 0.107(8) Uani 1 1 d . . . H19 H 0.9800 0.1126 0.6784 0.129 Uiso 1 1 calc R . . B20 B 0.9085(14) 0.2207(16) 0.7142(10) 0.093(7) Uani 1 1 d . . . H20 H 0.9261 0.2424 0.7781 0.111 Uiso 1 1 calc R . . B21 B 0.5516(11) 0.3273(11) 0.0722(10) 0.062(5) Uani 1 1 d . . . H21 H 0.5671 0.3722 0.0423 0.075 Uiso 1 1 calc R . . B22 B 0.5717(13) 0.3768(12) 0.1770(9) 0.068(5) Uani 1 1 d . . . H22 H 0.6014 0.4531 0.2151 0.081 Uiso 1 1 calc R . . B23 B 0.5951(15) 0.3027(13) 0.2101(10) 0.081(6) Uani 1 1 d . . . H23 H 0.6399 0.3314 0.2715 0.098 Uiso 1 1 calc R . . B24 B 0.5990(13) 0.2126(11) 0.1316(9) 0.065(5) Uani 1 1 d . . . H24 H 0.6459 0.1830 0.1409 0.078 Uiso 1 1 calc R . . B25 B 0.4895(12) 0.1445(13) 0.0612(12) 0.078(5) Uani 1 1 d . . . H25 H 0.4631 0.0687 0.0230 0.093 Uiso 1 1 calc R . . B26 B 0.4641(12) 0.2188(12) 0.0250(11) 0.077(5) Uani 1 1 d . . . H26 H 0.4216 0.1911 -0.0369 0.093 Uiso 1 1 calc R . . B27 B 0.4595(12) 0.3067(13) 0.1029(11) 0.078(6) Uani 1 1 d . . . H27 H 0.4127 0.3360 0.0920 0.094 Uiso 1 1 calc R . . B28 B 0.4870(15) 0.2942(12) 0.1918(11) 0.086(7) Uani 1 1 d . . . H28 H 0.4603 0.3170 0.2395 0.103 Uiso 1 1 calc R . . B29 B 0.5013(14) 0.1906(13) 0.1615(12) 0.085(6) Uani 1 1 d . . . H29 H 0.4822 0.1438 0.1894 0.102 Uiso 1 1 calc R . . B30 B 0.4172(14) 0.1932(12) 0.0991(12) 0.088(7) Uani 1 1 d . . . H30 H 0.3437 0.1492 0.0867 0.106 Uiso 1 1 calc R . . C1 C 1.2210(7) 0.4047(7) 0.2762(6) 0.038(3) Uani 1 1 d . . . C2 C 1.3327(8) 0.4408(8) 0.3208(7) 0.046(3) Uani 1 1 d . . . C3 C 0.8630(10) 0.1586(9) 0.5286(7) 0.064(4) Uani 1 1 d . . . C4 C 0.7811(9) 0.1170(9) 0.5628(7) 0.058(4) Uani 1 1 d . . . C5 C 0.6343(9) 0.3209(9) 0.1380(7) 0.055(3) Uani 1 1 d . . . C6 C 0.5705(8) 0.2295(9) 0.0518(7) 0.055(3) Uani 1 1 d . . . C7 C 1.0181(7) 0.3847(7) 0.3977(7) 0.041(3) Uani 1 1 d . . . H7A H 1.0284 0.4364 0.4466 0.050 Uiso 1 1 calc R . . H7B H 1.0566 0.4108 0.3710 0.050 Uiso 1 1 calc R . . C8 C 1.0437(7) 0.3158(8) 0.4161(7) 0.045(3) Uani 1 1 d . . . H8A H 1.0009 0.2853 0.4379 0.054 Uiso 1 1 calc R . . H8B H 1.0383 0.2673 0.3674 0.054 Uiso 1 1 calc R . . C9 C 1.1566(9) 0.4237(9) 0.5507(7) 0.057(4) Uani 1 1 d . . . H9A H 1.1163 0.4400 0.5730 0.068 Uiso 1 1 calc R . . C10 C 1.2466(10) 0.4528(9) 0.5869(8) 0.066(4) Uani 1 1 d . . . H10A H 1.2800 0.4933 0.6404 0.079 Uiso 1 1 calc R . . C11 C 1.2130(8) 0.3542(8) 0.4586(7) 0.048(3) Uani 1 1 d . . . C12 C 1.3789(10) 0.4331(12) 0.5556(8) 0.093(6) Uani 1 1 d . . . H12A H 1.3837 0.3851 0.5681 0.139 Uiso 1 1 calc R . . H12B H 1.4151 0.4935 0.6014 0.139 Uiso 1 1 calc R . . H12C H 1.4012 0.4337 0.5130 0.139 Uiso 1 1 calc R . . C13 C 0.8589(7) 0.3244(8) 0.3933(6) 0.041(3) Uani 1 1 d . . . H13A H 0.8524 0.3813 0.4148 0.049 Uiso 1 1 calc R . . H13B H 0.8862 0.3166 0.4375 0.049 Uiso 1 1 calc R . . C14 C 0.7654(7) 0.2413(7) 0.3439(6) 0.039(3) Uani 1 1 d . . . H14A H 0.7399 0.2474 0.2980 0.047 Uiso 1 1 calc R . . H14B H 0.7718 0.1842 0.3249 0.047 Uiso 1 1 calc R . . C15 C 0.6734(9) 0.3021(9) 0.4131(7) 0.055(3) Uani 1 1 d . . . H15A H 0.6943 0.3592 0.4107 0.066 Uiso 1 1 calc R . . C16 C 0.6094(9) 0.2675(10) 0.4426(8) 0.061(4) Uani 1 1 d . . . H16A H 0.5764 0.2970 0.4640 0.073 Uiso 1 1 calc R . . C17 C 0.6585(8) 0.1606(8) 0.4012(6) 0.047(3) Uani 1 1 d . . . C18 C 0.5344(9) 0.1285(10) 0.4611(8) 0.076(4) Uani 1 1 d . . . H18A H 0.4762 0.1271 0.4429 0.115 Uiso 1 1 calc R . . H18B H 0.5563 0.1557 0.5179 0.115 Uiso 1 1 calc R . . H18C H 0.5266 0.0653 0.4391 0.115 Uiso 1 1 calc R . . C19 C 0.8997(8) 0.3812(8) 0.2996(7) 0.045(3) Uani 1 1 d . . . H19A H 0.9314 0.4490 0.3328 0.054 Uiso 1 1 calc R . . H19B H 0.8340 0.3610 0.2830 0.054 Uiso 1 1 calc R . . C20 C 0.9277(7) 0.3593(8) 0.2266(7) 0.046(3) Uani 1 1 d . . . H20A H 0.9261 0.4033 0.2064 0.055 Uiso 1 1 calc R . . H20B H 0.9910 0.3702 0.2425 0.055 Uiso 1 1 calc R . . C21 C 0.8734(10) 0.1867(11) 0.1673(8) 0.069(4) Uani 1 1 d . . . H21A H 0.9049 0.1868 0.2121 0.083 Uiso 1 1 calc R . . C22 C 0.8245(10) 0.1144(10) 0.0983(9) 0.064(4) Uani 1 1 d . . . H22A H 0.8155 0.0533 0.0849 0.077 Uiso 1 1 calc R . . C23 C 0.8140(8) 0.2361(9) 0.0858(7) 0.046(3) Uani 1 1 d . . . C24 C 0.7356(11) 0.0826(10) -0.0351(8) 0.089(5) Uani 1 1 d . . . H24A H 0.6717 0.0664 -0.0444 0.134 Uiso 1 1 calc R . . H24B H 0.7420 0.0260 -0.0517 0.134 Uiso 1 1 calc R . . H24C H 0.7581 0.1151 -0.0647 0.134 Uiso 1 1 calc R . . C25 C 1.2519(10) 0.1680(10) 0.3951(10) 0.071(4) Uani 1 1 d . . . C26 C 1.1562(12) 0.1424(10) 0.3815(12) 0.079(5) Uani 1 1 d . . . C27 C 1.1129(12) 0.1159(10) 0.3024(11) 0.078(5) Uani 1 1 d . . . C28 C 1.1792(13) 0.1207(10) 0.2663(10) 0.073(4) Uani 1 1 d . . . C29 C 1.2631(12) 0.1547(10) 0.3222(11) 0.072(4) Uani 1 1 d . . . C30 C 1.3259(14) 0.1900(14) 0.4681(12) 0.146(9) Uani 1 1 d . . . H30A H 1.3353 0.1358 0.4592 0.219 Uiso 1 1 calc R . . H30B H 1.3064 0.2057 0.5130 0.219 Uiso 1 1 calc R . . H30C H 1.3826 0.2424 0.4781 0.219 Uiso 1 1 calc R . . C31 C 1.1096(15) 0.1411(13) 0.4447(13) 0.138(8) Uani 1 1 d . . . H31A H 1.0589 0.1543 0.4337 0.208 Uiso 1 1 calc R . . H31B H 1.1538 0.1882 0.4963 0.208 Uiso 1 1 calc R . . H31C H 1.0872 0.0800 0.4431 0.208 Uiso 1 1 calc R . . C32 C 1.0139(11) 0.0768(10) 0.2625(13) 0.137(9) Uani 1 1 d . . . H32A H 0.9917 0.0170 0.2173 0.206 Uiso 1 1 calc R . . H32B H 1.0029 0.1194 0.2456 0.206 Uiso 1 1 calc R . . H32C H 0.9821 0.0683 0.2985 0.206 Uiso 1 1 calc R . . C33 C 1.1635(17) 0.0943(13) 0.1809(10) 0.150(9) Uani 1 1 d . . . H33A H 1.2121 0.1417 0.1759 0.226 Uiso 1 1 calc R . . H33B H 1.1053 0.0894 0.1565 0.226 Uiso 1 1 calc R . . H33C H 1.1628 0.0346 0.1553 0.226 Uiso 1 1 calc R . . C34 C 1.3516(13) 0.1622(14) 0.3066(12) 0.138(8) Uani 1 1 d . . . H34A H 1.3708 0.1234 0.3232 0.206 Uiso 1 1 calc R . . H34B H 1.3990 0.2267 0.3358 0.206 Uiso 1 1 calc R . . H34C H 1.3408 0.1414 0.2510 0.206 Uiso 1 1 calc R . . C35 C 0.6162(11) -0.1180(9) 0.3017(8) 0.072(4) Uani 1 1 d . . . C36 C 0.5405(11) -0.0996(10) 0.3040(8) 0.066(4) Uani 1 1 d . . . C37 C 0.5415(12) -0.0449(10) 0.2649(8) 0.084(5) Uani 1 1 d . . . C38 C 0.6115(13) -0.0227(10) 0.2391(8) 0.082(5) Uani 1 1 d . . . C39 C 0.6652(11) -0.0653(11) 0.2605(9) 0.084(6) Uani 1 1 d . . . C40 C 0.6410(13) -0.1790(11) 0.3343(11) 0.123(8) Uani 1 1 d . . . H40A H 0.7051 -0.1620 0.3437 0.185 Uiso 1 1 calc R . . H40B H 0.6040 -0.2444 0.2966 0.185 Uiso 1 1 calc R . . H40C H 0.6295 -0.1687 0.3831 0.185 Uiso 1 1 calc R . . C41 C 0.4684(12) -0.1409(11) 0.3328(10) 0.109(6) Uani 1 1 d . . . H41A H 0.4268 -0.1144 0.3308 0.163 Uiso 1 1 calc R . . H41B H 0.4959 -0.1274 0.3865 0.163 Uiso 1 1 calc R . . H41C H 0.4350 -0.2080 0.3001 0.163 Uiso 1 1 calc R . . C42 C 0.4647(13) -0.0126(12) 0.2468(10) 0.137(9) Uani 1 1 d . . . H42A H 0.4943 0.0532 0.2601 0.205 Uiso 1 1 calc R . . H42B H 0.4263 -0.0228 0.2779 0.205 Uiso 1 1 calc R . . H42C H 0.4275 -0.0489 0.1916 0.205 Uiso 1 1 calc R . . C43 C 0.6278(16) 0.0241(11) 0.1837(8) 0.154(11) Uani 1 1 d . . . H43A H 0.5740 -0.0097 0.1368 0.231 Uiso 1 1 calc R . . H43B H 0.6799 0.0227 0.1694 0.231 Uiso 1 1 calc R . . H43C H 0.6397 0.0884 0.2107 0.231 Uiso 1 1 calc R . . C44 C 0.7466(14) -0.0697(14) 0.2390(12) 0.159(10) Uani 1 1 d . . . H44A H 0.7255 -0.1171 0.1852 0.238 Uiso 1 1 calc R . . H44B H 0.7788 -0.0855 0.2737 0.238 Uiso 1 1 calc R . . H44C H 0.7874 -0.0095 0.2442 0.238 Uiso 1 1 calc R . . C45 C 0.7994(12) 0.3127(13) -0.0693(8) 0.079(5) Uani 1 1 d . . . C46 C 0.7765(17) 0.385(2) -0.0355(15) 0.121(9) Uani 1 1 d . . . C47 C 0.844(2) 0.4499(17) 0.0310(16) 0.125(8) Uani 1 1 d . . . C48 C 0.9116(13) 0.4201(16) 0.0475(11) 0.096(6) Uani 1 1 d . . . C49 C 0.8835(11) 0.3367(14) -0.0152(11) 0.080(5) Uani 1 1 d . . . C50 C 0.7480(17) 0.2367(17) -0.1495(10) 0.210(15) Uani 1 1 d . . . H50A H 0.7715 0.2566 -0.1858 0.315 Uiso 1 1 calc R . . H50B H 0.6839 0.2212 -0.1624 0.315 Uiso 1 1 calc R . . H50C H 0.7547 0.1823 -0.1533 0.315 Uiso 1 1 calc R . . C51 C 0.6824(17) 0.384(2) -0.0762(17) 0.248(19) Uani 1 1 d . . . H51A H 0.6417 0.3729 -0.0471 0.372 Uiso 1 1 calc R . . H51B H 0.6528 0.3348 -0.1299 0.372 Uiso 1 1 calc R . . H51C H 0.6970 0.4438 -0.0759 0.372 Uiso 1 1 calc R . . C52 C 0.853(3) 0.5488(17) 0.093(2) 0.30(2) Uani 1 1 d . . . H52A H 0.9060 0.6006 0.0972 0.449 Uiso 1 1 calc R . . H52B H 0.8597 0.5504 0.1443 0.449 Uiso 1 1 calc R . . H52C H 0.7985 0.5538 0.0750 0.449 Uiso 1 1 calc R . . C53 C 1.0057(13) 0.4858(15) 0.1129(10) 0.171(12) Uani 1 1 d . . . H53A H 1.0446 0.4560 0.1071 0.257 Uiso 1 1 calc R . . H53B H 0.9985 0.4991 0.1636 0.257 Uiso 1 1 calc R . . H53C H 1.0334 0.5436 0.1094 0.257 Uiso 1 1 calc R . . C54 C 0.9437(14) 0.2922(15) -0.0249(13) 0.143(8) Uani 1 1 d . . . H54A H 0.9753 0.3075 -0.0592 0.214 Uiso 1 1 calc R . . H54B H 0.9072 0.2249 -0.0477 0.214 Uiso 1 1 calc R . . H54C H 0.9881 0.3150 0.0258 0.214 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 0.0414(3) 0.0520(3) 0.0619(3) 0.0322(3) 0.0213(3) 0.0251(3) Ir2 0.0632(4) 0.0413(3) 0.0399(3) 0.0194(3) 0.0210(3) 0.0124(3) Ir3 0.0524(3) 0.0673(4) 0.0368(3) 0.0273(3) 0.0142(2) 0.0190(3) S1 0.0379(18) 0.052(2) 0.063(2) 0.0327(18) 0.0156(16) 0.0156(16) S2 0.0375(19) 0.073(2) 0.086(3) 0.048(2) 0.0182(18) 0.0237(18) S3 0.062(2) 0.068(2) 0.0429(18) 0.0310(18) 0.0290(17) 0.0346(19) S4 0.073(3) 0.072(3) 0.054(2) 0.038(2) 0.0239(19) 0.016(2) S5 0.061(2) 0.063(2) 0.0424(19) 0.0186(18) 0.0080(17) 0.0251(19) S6 0.055(2) 0.085(3) 0.0353(19) 0.0086(19) 0.0122(17) 0.021(2) N1 0.041(6) 0.042(6) 0.041(6) 0.022(5) 0.014(5) 0.023(5) N2 0.050(7) 0.046(6) 0.045(6) 0.021(5) 0.006(5) 0.023(5) N3 0.047(7) 0.090(9) 0.054(7) 0.040(7) 0.010(6) 0.033(7) N4 0.051(6) 0.048(6) 0.036(6) 0.024(5) 0.012(5) 0.021(5) N5 0.047(6) 0.061(7) 0.042(6) 0.024(6) 0.021(5) 0.018(6) N6 0.046(6) 0.056(7) 0.055(7) 0.028(6) 0.014(5) 0.024(6) N7 0.074(8) 0.057(8) 0.055(7) 0.018(7) 0.027(6) 0.030(7) B1 0.055(10) 0.063(10) 0.050(9) 0.026(9) 0.024(8) 0.029(9) B2 0.040(8) 0.041(8) 0.083(11) 0.036(9) 0.024(8) 0.018(7) B3 0.061(10) 0.062(10) 0.066(11) 0.034(9) 0.027(9) 0.033(9) B4 0.065(11) 0.075(11) 0.072(11) 0.036(10) 0.041(9) 0.059(10) B5 0.046(9) 0.056(10) 0.084(12) 0.039(10) 0.032(9) 0.018(8) B6 0.056(10) 0.043(9) 0.084(13) 0.020(9) 0.018(9) 0.016(8) B7 0.071(13) 0.067(12) 0.15(2) 0.054(14) 0.050(14) 0.034(11) B8 0.088(14) 0.088(13) 0.098(14) 0.067(12) 0.057(12) 0.054(12) B9 0.087(13) 0.073(12) 0.067(11) 0.041(10) 0.052(10) 0.043(11) B10 0.081(14) 0.090(14) 0.127(17) 0.069(14) 0.064(13) 0.052(12) B11 0.067(10) 0.051(9) 0.036(8) 0.007(7) 0.022(8) 0.034(9) B12 0.048(10) 0.082(13) 0.057(11) 0.019(10) 0.006(9) 0.009(10) B13 0.050(11) 0.140(19) 0.087(14) 0.063(14) 0.028(10) 0.049(12) B14 0.123(17) 0.098(14) 0.065(12) 0.052(11) 0.034(12) 0.079(14) B15 0.100(15) 0.132(18) 0.046(10) 0.057(12) 0.039(10) 0.056(14) B16 0.069(12) 0.099(14) 0.047(10) 0.022(10) 0.025(9) 0.040(11) B17 0.073(13) 0.112(16) 0.038(10) 0.004(11) 0.012(9) 0.035(12) B18 0.057(12) 0.15(2) 0.049(11) 0.031(13) 0.007(9) 0.033(13) B19 0.14(2) 0.15(2) 0.062(13) 0.059(15) 0.021(13) 0.088(19) B20 0.087(15) 0.15(2) 0.045(11) 0.039(13) 0.015(10) 0.061(15) B21 0.057(10) 0.064(11) 0.076(11) 0.051(10) 0.010(9) 0.025(9) B22 0.112(15) 0.056(10) 0.051(10) 0.030(9) 0.036(10) 0.047(11) B23 0.156(19) 0.103(15) 0.070(12) 0.060(12) 0.066(13) 0.112(16) B24 0.106(15) 0.060(10) 0.070(11) 0.045(10) 0.048(11) 0.058(11) B25 0.060(12) 0.064(12) 0.114(16) 0.046(12) 0.044(11) 0.024(10) B26 0.060(12) 0.074(12) 0.086(13) 0.029(11) 0.014(10) 0.033(10) B27 0.068(12) 0.103(15) 0.113(16) 0.069(13) 0.056(12) 0.059(12) B28 0.16(2) 0.084(14) 0.091(14) 0.057(12) 0.089(15) 0.094(15) B29 0.114(16) 0.080(13) 0.124(17) 0.078(13) 0.084(14) 0.059(13) B30 0.101(15) 0.066(12) 0.133(18) 0.045(13) 0.093(15) 0.051(12) C1 0.026(6) 0.039(7) 0.049(7) 0.022(6) 0.014(5) 0.012(5) C2 0.037(7) 0.056(8) 0.054(8) 0.024(7) 0.023(6) 0.028(6) C3 0.079(10) 0.064(9) 0.050(8) 0.026(8) 0.015(8) 0.037(8) C4 0.078(10) 0.071(9) 0.060(9) 0.050(8) 0.040(8) 0.043(8) C5 0.067(9) 0.051(8) 0.037(7) 0.014(7) 0.013(7) 0.026(7) C6 0.049(8) 0.049(8) 0.039(7) 0.009(6) 0.008(6) 0.011(7) C7 0.041(7) 0.037(7) 0.047(7) 0.022(6) 0.013(6) 0.017(6) C8 0.038(7) 0.037(7) 0.045(7) 0.015(6) 0.007(6) 0.009(6) C9 0.068(10) 0.062(9) 0.049(8) 0.028(7) 0.018(7) 0.038(8) C10 0.056(9) 0.059(9) 0.052(9) 0.017(8) -0.006(8) 0.016(8) C11 0.039(7) 0.057(8) 0.049(8) 0.032(7) 0.007(6) 0.021(7) C12 0.069(11) 0.135(15) 0.066(10) 0.034(11) 0.003(9) 0.060(11) C13 0.044(7) 0.046(7) 0.031(6) 0.021(6) 0.017(6) 0.016(6) C14 0.049(7) 0.043(7) 0.037(7) 0.027(6) 0.027(6) 0.019(6) C15 0.058(9) 0.060(9) 0.057(8) 0.027(7) 0.022(7) 0.035(8) C16 0.043(8) 0.071(10) 0.072(10) 0.032(8) 0.025(7) 0.030(8) C17 0.049(8) 0.042(7) 0.024(6) 0.009(6) 0.000(6) 0.007(6) C18 0.064(10) 0.101(12) 0.085(11) 0.051(10) 0.052(9) 0.040(9) C19 0.043(7) 0.045(7) 0.050(7) 0.027(6) 0.011(6) 0.020(6) C20 0.028(6) 0.042(7) 0.061(8) 0.031(7) 0.016(6) 0.002(6) C21 0.094(12) 0.074(10) 0.050(9) 0.023(9) 0.023(8) 0.055(10) C22 0.084(11) 0.062(10) 0.070(10) 0.037(9) 0.043(9) 0.044(9) C23 0.037(7) 0.051(8) 0.047(8) 0.018(7) 0.023(6) 0.017(6) C24 0.114(14) 0.056(9) 0.046(9) -0.011(8) 0.023(9) 0.026(10) C25 0.062(10) 0.084(11) 0.117(13) 0.077(11) 0.039(10) 0.050(9) C26 0.102(13) 0.047(9) 0.145(16) 0.062(11) 0.088(13) 0.053(10) C27 0.081(12) 0.040(9) 0.095(13) 0.024(9) 0.013(11) 0.026(9) C28 0.103(14) 0.045(9) 0.072(12) 0.019(9) 0.044(11) 0.038(10) C29 0.087(12) 0.052(9) 0.106(13) 0.040(10) 0.065(11) 0.042(9) C30 0.151(19) 0.148(18) 0.20(2) 0.129(18) 0.026(17) 0.093(16) C31 0.19(2) 0.127(16) 0.22(2) 0.123(17) 0.15(2) 0.116(17) C32 0.062(12) 0.042(10) 0.24(3) 0.034(13) 0.007(14) 0.013(9) C33 0.24(3) 0.104(16) 0.072(13) 0.006(12) 0.030(15) 0.092(18) C34 0.128(17) 0.162(19) 0.19(2) 0.083(17) 0.123(17) 0.095(16) C35 0.083(12) 0.044(8) 0.063(10) 0.015(8) 0.037(9) 0.008(8) C36 0.070(10) 0.055(9) 0.060(9) 0.032(8) 0.023(8) 0.012(8) C37 0.101(14) 0.050(9) 0.030(8) 0.005(7) -0.006(8) -0.010(9) C38 0.111(14) 0.049(9) 0.048(9) 0.003(8) 0.039(10) 0.013(10) C39 0.084(12) 0.063(10) 0.056(10) -0.022(8) 0.042(9) 0.025(10) C40 0.124(17) 0.069(12) 0.119(15) 0.005(12) -0.013(13) 0.050(12) C41 0.108(15) 0.076(12) 0.097(13) 0.040(11) 0.019(12) 0.007(11) C42 0.128(17) 0.082(13) 0.102(14) -0.005(11) -0.064(13) 0.045(12) C43 0.28(3) 0.060(11) 0.024(8) 0.014(8) 0.024(12) 0.001(14) C44 0.131(19) 0.108(16) 0.136(18) -0.028(14) 0.053(16) 0.035(15) C45 0.069(11) 0.092(13) 0.032(9) 0.024(9) 0.016(8) 0.001(10) C46 0.14(2) 0.20(3) 0.090(16) 0.110(19) 0.060(16) 0.10(2) C47 0.20(3) 0.14(2) 0.14(2) 0.13(2) 0.12(2) 0.10(2) C48 0.099(14) 0.108(15) 0.065(12) 0.063(12) 0.020(11) 0.014(13) C49 0.056(10) 0.103(14) 0.067(11) 0.041(11) 0.030(9) 0.019(10) C50 0.21(3) 0.20(3) 0.051(13) 0.021(15) 0.050(15) -0.03(2) C51 0.21(3) 0.54(6) 0.34(4) 0.39(4) 0.22(3) 0.28(4) C52 0.58(7) 0.15(2) 0.42(5) 0.22(3) 0.40(5) 0.24(4) C53 0.116(17) 0.18(2) 0.067(13) 0.052(14) -0.016(12) -0.054(15) C54 0.117(17) 0.16(2) 0.19(2) 0.102(18) 0.112(17) 0.056(16) _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 1.995(13) . ? Ir1 C26 2.177(13) . ? Ir1 C25 2.198(12) . ? Ir1 C27 2.199(15) . ? Ir1 C29 2.219(13) . ? Ir1 C28 2.254(14) . ? Ir1 S1 2.362(3) . ? Ir1 S2 2.371(3) . ? Ir2 C17 2.040(12) . ? Ir2 C37 2.191(14) . ? Ir2 C36 2.210(14) . ? Ir2 C39 2.212(12) . ? Ir2 C38 2.224(15) . ? Ir2 C35 2.246(14) . ? Ir2 S4 2.380(3) . ? Ir2 S3 2.380(3) . ? Ir3 C23 2.012(12) . ? Ir3 C49 2.158(15) . ? Ir3 C48 2.171(17) . ? Ir3 C45 2.211(13) . ? Ir3 C46 2.225(19) . ? Ir3 C47 2.239(18) . ? Ir3 S5 2.354(4) . ? Ir3 S6 2.371(4) . ? S1 C1 1.772(11) . ? S2 C2 1.783(12) . ? S3 C3 1.792(13) . ? S4 C4 1.770(14) . ? S5 C5 1.792(14) . ? S6 C6 1.768(13) . ? N1 C7 1.464(13) . ? N1 C13 1.479(13) . ? N1 C19 1.480(13) . ? N2 C11 1.378(14) . ? N2 C9 1.388(14) . ? N2 C8 1.464(13) . ? N3 C11 1.373(14) . ? N3 C10 1.386(16) . ? N3 C12 1.478(15) . ? N4 C17 1.332(14) . ? N4 C15 1.411(14) . ? N4 C14 1.440(13) . ? N5 C16 1.339(15) . ? N5 C17 1.379(15) . ? N5 C18 1.432(15) . ? N6 C21 1.365(15) . ? N6 C23 1.401(14) . ? N6 C20 1.473(14) . ? N7 C23 1.353(14) . ? N7 C22 1.376(16) . ? N7 C24 1.441(15) . ? B1 C1 1.686(18) . ? B1 B2 1.74(2) . ? B1 C2 1.746(18) . ? B1 B6 1.78(2) . ? B1 B7 1.82(2) . ? B2 C1 1.693(17) . ? B2 B7 1.74(2) . ? B2 B8 1.74(2) . ? B2 B3 1.76(2) . ? B3 B4 1.70(2) . ? B3 C1 1.719(19) . ? B3 B8 1.77(2) . ? B3 B9 1.79(2) . ? B4 B9 1.70(2) . ? B4 C2 1.707(19) . ? B4 B5 1.71(2) . ? B4 C1 1.728(17) . ? B5 C2 1.726(19) . ? B5 B9 1.77(2) . ? B5 B6 1.77(2) . ? B5 B10 1.78(2) . ? B6 C2 1.661(19) . ? B6 B10 1.79(3) . ? B6 B7 1.84(2) . ? B7 B8 1.73(3) . ? B7 B10 1.74(3) . ? B8 B10 1.77(3) . ? B8 B9 1.81(2) . ? B9 B10 1.76(3) . ? B11 C4 1.678(19) . ? B11 C3 1.695(19) . ? B11 B16 1.75(2) . ? B11 B12 1.76(2) . ? B11 B17 1.84(2) . ? B12 C3 1.66(2) . ? B12 B13 1.74(3) . ? B12 B18 1.75(3) . ? B12 B17 1.83(2) . ? B13 C3 1.72(2) . ? B13 B19 1.72(3) . ? B13 B14 1.72(3) . ? B13 B18 1.73(3) . ? B14 B19 1.67(3) . ? B14 C3 1.68(2) . ? B14 C4 1.73(2) . ? B14 B15 1.77(2) . ? B15 C4 1.70(2) . ? B15 B16 1.74(3) . ? B15 B19 1.77(3) . ? B15 B20 1.80(3) . ? B16 C4 1.68(2) . ? B16 B20 1.76(2) . ? B16 B17 1.78(3) . ? B17 B20 1.71(3) . ? B17 B18 1.72(3) . ? B18 B20 1.67(3) . ? B18 B19 1.73(3) . ? B19 B20 1.76(3) . ? B21 B26 1.66(2) . ? B21 B27 1.70(2) . ? B21 C6 1.741(19) . ? B21 C5 1.768(18) . ? B21 B22 1.80(2) . ? B22 B28 1.74(2) . ? B22 B23 1.74(2) . ? B22 C5 1.75(2) . ? B22 B27 1.78(2) . ? B23 C5 1.71(2) . ? B23 B28 1.71(3) . ? B23 B29 1.73(3) . ? B23 B24 1.77(2) . ? B24 C5 1.678(19) . ? B24 C6 1.684(19) . ? B24 B25 1.72(2) . ? B24 B29 1.77(2) . ? B25 C6 1.67(2) . ? B25 B29 1.75(3) . ? B25 B26 1.79(2) . ? B25 B30 1.81(2) . ? B26 C6 1.68(2) . ? B26 B27 1.75(2) . ? B26 B30 1.85(3) . ? B27 B30 1.78(2) . ? B27 B28 1.80(2) . ? B28 B30 1.77(3) . ? B28 B29 1.78(2) . ? B29 B30 1.71(3) . ? C1 C2 1.673(14) . ? C3 C4 1.651(18) . ? C5 C6 1.630(16) . ? C7 C8 1.523(14) . ? C9 C10 1.349(17) . ? C13 C14 1.499(14) . ? C15 C16 1.337(17) . ? C19 C20 1.523(15) . ? C21 C22 1.295(17) . ? C25 C29 1.398(19) . ? C25 C26 1.435(19) . ? C25 C30 1.52(2) . ? C26 C27 1.39(2) . ? C26 C31 1.55(2) . ? C27 C28 1.39(2) . ? C27 C32 1.46(2) . ? C28 C29 1.37(2) . ? C28 C33 1.49(2) . ? C29 C34 1.52(2) . ? C35 C36 1.41(2) . ? C35 C39 1.52(2) . ? C35 C40 1.53(2) . ? C36 C37 1.393(19) . ? C36 C41 1.46(2) . ? C37 C38 1.33(2) . ? C37 C42 1.60(2) . ? C38 C39 1.44(2) . ? C38 C43 1.55(2) . ? C39 C44 1.50(2) . ? C45 C46 1.40(3) . ? C45 C49 1.41(2) . ? C45 C50 1.45(2) . ? C46 C47 1.31(3) . ? C46 C51 1.62(3) . ? C47 C48 1.43(3) . ? C47 C52 1.62(3) . ? C48 C49 1.34(2) . ? C48 C53 1.52(2) . ? C49 C54 1.47(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 Ir1 C26 94.7(5) . . ? C11 Ir1 C25 105.4(6) . . ? C26 Ir1 C25 38.3(5) . . ? C11 Ir1 C27 118.8(6) . . ? C26 Ir1 C27 37.1(6) . . ? C25 Ir1 C27 62.9(6) . . ? C11 Ir1 C29 141.0(6) . . ? C26 Ir1 C29 61.9(5) . . ? C25 Ir1 C29 36.9(5) . . ? C27 Ir1 C29 61.5(6) . . ? C11 Ir1 C28 154.2(6) . . ? C26 Ir1 C28 60.7(6) . . ? C25 Ir1 C28 60.9(6) . . ? C27 Ir1 C28 36.5(6) . . ? C29 Ir1 C28 35.7(5) . . ? C11 Ir1 S1 93.4(3) . . ? C26 Ir1 S1 125.0(5) . . ? C25 Ir1 S1 154.7(4) . . ? C27 Ir1 S1 93.4(4) . . ? C29 Ir1 S1 125.4(5) . . ? C28 Ir1 S1 95.0(5) . . ? C11 Ir1 S2 93.6(4) . . ? C26 Ir1 S2 143.7(5) . . ? C25 Ir1 S2 105.6(4) . . ? C27 Ir1 S2 147.2(5) . . ? C29 Ir1 S2 90.5(4) . . ? C28 Ir1 S2 110.8(5) . . ? S1 Ir1 S2 89.61(11) . . ? C17 Ir2 C37 94.7(6) . . ? C17 Ir2 C36 120.3(5) . . ? C37 Ir2 C36 36.9(5) . . ? C17 Ir2 C39 134.1(7) . . ? C37 Ir2 C39 60.6(7) . . ? C36 Ir2 C39 63.4(6) . . ? C17 Ir2 C38 99.6(6) . . ? C37 Ir2 C38 34.9(6) . . ? C36 Ir2 C38 62.0(5) . . ? C39 Ir2 C38 37.9(6) . . ? C17 Ir2 C35 155.5(6) . . ? C37 Ir2 C35 61.2(6) . . ? C36 Ir2 C35 36.9(5) . . ? C39 Ir2 C35 39.7(6) . . ? C38 Ir2 C35 63.9(6) . . ? C17 Ir2 S4 94.5(3) . . ? C37 Ir2 S4 122.4(5) . . ? C36 Ir2 S4 91.9(4) . . ? C39 Ir2 S4 131.2(6) . . ? C38 Ir2 S4 153.9(4) . . ? C35 Ir2 S4 95.2(4) . . ? C17 Ir2 S3 91.9(3) . . ? C37 Ir2 S3 148.0(5) . . ? C36 Ir2 S3 147.7(4) . . ? C39 Ir2 S3 92.9(4) . . ? C38 Ir2 S3 113.1(5) . . ? C35 Ir2 S3 110.9(5) . . ? S4 Ir2 S3 88.08(12) . . ? C23 Ir3 C49 97.1(6) . . ? C23 Ir3 C48 107.6(7) . . ? C49 Ir3 C48 36.2(6) . . ? C23 Ir3 C45 120.7(7) . . ? C49 Ir3 C45 37.6(6) . . ? C48 Ir3 C45 61.5(6) . . ? C23 Ir3 C46 157.0(8) . . ? C49 Ir3 C46 61.8(8) . . ? C48 Ir3 C46 61.5(7) . . ? C45 Ir3 C46 36.7(7) . . ? C23 Ir3 C47 144.4(9) . . ? C49 Ir3 C47 60.6(7) . . ? C48 Ir3 C47 37.9(7) . . ? C45 Ir3 C47 59.1(7) . . ? C46 Ir3 C47 34.1(7) . . ? C23 Ir3 S5 92.2(3) . . ? C49 Ir3 S5 143.2(5) . . ? C48 Ir3 S5 107.2(6) . . ? C45 Ir3 S5 146.9(6) . . ? C46 Ir3 S5 110.1(8) . . ? C47 Ir3 S5 92.3(6) . . ? C23 Ir3 S6 91.2(3) . . ? C49 Ir3 S6 125.7(5) . . ? C48 Ir3 S6 154.0(4) . . ? C45 Ir3 S6 93.7(4) . . ? C46 Ir3 S6 94.4(7) . . ? C47 Ir3 S6 124.2(9) . . ? S5 Ir3 S6 89.43(12) . . ? C1 S1 Ir1 107.0(4) . . ? C2 S2 Ir1 106.9(4) . . ? C3 S3 Ir2 106.8(5) . . ? C4 S4 Ir2 107.3(4) . . ? C5 S5 Ir3 106.0(4) . . ? C6 S6 Ir3 107.6(4) . . ? C7 N1 C13 111.8(8) . . ? C7 N1 C19 112.8(9) . . ? C13 N1 C19 109.8(8) . . ? C11 N2 C9 113.6(10) . . ? C11 N2 C8 127.6(10) . . ? C9 N2 C8 118.8(11) . . ? C11 N3 C10 110.5(11) . . ? C11 N3 C12 128.8(12) . . ? C10 N3 C12 120.6(11) . . ? C17 N4 C15 111.4(11) . . ? C17 N4 C14 128.4(10) . . ? C15 N4 C14 120.1(10) . . ? C16 N5 C17 109.9(11) . . ? C16 N5 C18 122.9(12) . . ? C17 N5 C18 127.1(12) . . ? C21 N6 C23 111.0(11) . . ? C21 N6 C20 121.8(11) . . ? C23 N6 C20 126.9(10) . . ? C23 N7 C22 111.0(11) . . ? C23 N7 C24 124.6(12) . . ? C22 N7 C24 124.2(12) . . ? C1 B1 B2 59.3(7) . . ? C1 B1 C2 58.3(7) . . ? B2 B1 C2 105.0(10) . . ? C1 B1 B6 104.0(10) . . ? B2 B1 B6 107.3(11) . . ? C2 B1 B6 56.2(8) . . ? C1 B1 B7 104.8(11) . . ? B2 B1 B7 58.6(9) . . ? C2 B1 B7 104.2(11) . . ? B6 B1 B7 61.5(9) . . ? C1 B2 B1 58.9(8) . . ? C1 B2 B7 107.9(10) . . ? B1 B2 B7 63.0(10) . . ? C1 B2 B8 107.5(11) . . ? B1 B2 B8 110.8(11) . . ? B7 B2 B8 59.7(10) . . ? C1 B2 B3 59.6(8) . . ? B1 B2 B3 109.0(10) . . ? B7 B2 B3 108.5(12) . . ? B8 B2 B3 60.5(9) . . ? B4 B3 C1 60.8(8) . . ? B4 B3 B2 107.1(11) . . ? C1 B3 B2 58.2(8) . . ? B4 B3 B8 106.7(13) . . ? C1 B3 B8 105.3(11) . . ? B2 B3 B8 59.2(9) . . ? B4 B3 B9 58.3(9) . . ? C1 B3 B9 106.8(11) . . ? B2 B3 B9 108.1(11) . . ? B8 B3 B9 61.1(9) . . ? B3 B4 B9 63.6(9) . . ? B3 B4 C2 108.6(10) . . ? B9 B4 C2 110.1(12) . . ? B3 B4 B5 113.7(12) . . ? B9 B4 B5 62.4(10) . . ? C2 B4 B5 60.6(8) . . ? B3 B4 C1 60.2(8) . . ? B9 B4 C1 110.6(10) . . ? C2 B4 C1 58.3(7) . . ? B5 B4 C1 108.9(11) . . ? B4 B5 C2 59.6(8) . . ? B4 B5 B9 58.5(9) . . ? C2 B5 B9 106.2(10) . . ? B4 B5 B6 105.0(11) . . ? C2 B5 B6 56.6(8) . . ? B9 B5 B6 108.3(11) . . ? B4 B5 B10 104.1(11) . . ? C2 B5 B10 103.5(11) . . ? B9 B5 B10 59.7(10) . . ? B6 B5 B10 60.3(10) . . ? C2 B6 B5 60.2(8) . . ? C2 B6 B1 60.9(8) . . ? B5 B6 B1 110.1(11) . . ? C2 B6 B10 106.1(12) . . ? B5 B6 B10 60.1(10) . . ? B1 B6 B10 106.7(12) . . ? C2 B6 B7 106.9(12) . . ? B5 B6 B7 107.1(13) . . ? B1 B6 B7 60.2(9) . . ? B10 B6 B7 57.5(10) . . ? B8 B7 B2 60.2(10) . . ? B8 B7 B10 61.2(12) . . ? B2 B7 B10 107.7(15) . . ? B8 B7 B1 107.5(13) . . ? B2 B7 B1 58.4(9) . . ? B10 B7 B1 107.0(13) . . ? B8 B7 B6 107.9(14) . . ? B2 B7 B6 104.7(12) . . ? B10 B7 B6 59.7(10) . . ? B1 B7 B6 58.3(9) . . ? B7 B8 B2 60.2(10) . . ? B7 B8 B3 108.8(13) . . ? B2 B8 B3 60.3(9) . . ? B7 B8 B10 59.7(11) . . ? B2 B8 B10 106.5(13) . . ? B3 B8 B10 106.5(12) . . ? B7 B8 B9 108.4(13) . . ? B2 B8 B9 108.2(12) . . ? B3 B8 B9 60.1(9) . . ? B10 B8 B9 59.1(10) . . ? B4 B9 B10 105.3(12) . . ? B4 B9 B5 59.2(9) . . ? B10 B9 B5 60.6(10) . . ? B4 B9 B3 58.2(9) . . ? B10 B9 B3 105.6(11) . . ? B5 B9 B3 106.8(11) . . ? B4 B9 B8 104.7(11) . . ? B10 B9 B8 59.3(10) . . ? B5 B9 B8 108.1(12) . . ? B3 B9 B8 58.8(9) . . ? B7 B10 B9 110.0(14) . . ? B7 B10 B8 59.1(10) . . ? B9 B10 B8 61.5(11) . . ? B7 B10 B5 111.0(13) . . ? B9 B10 B5 59.7(10) . . ? B8 B10 B5 109.1(13) . . ? B7 B10 B6 62.8(11) . . ? B9 B10 B6 107.9(12) . . ? B8 B10 B6 108.6(13) . . ? B5 B10 B6 59.7(9) . . ? C4 B11 C3 58.6(8) . . ? C4 B11 B16 58.7(9) . . ? C3 B11 B16 105.1(11) . . ? C4 B11 B12 105.1(11) . . ? C3 B11 B12 57.3(9) . . ? B16 B11 B12 107.6(12) . . ? C4 B11 B17 105.6(12) . . ? C3 B11 B17 105.4(11) . . ? B16 B11 B17 59.3(10) . . ? B12 B11 B17 61.3(9) . . ? C3 B12 B13 60.6(10) . . ? C3 B12 B18 104.7(14) . . ? B13 B12 B18 59.5(11) . . ? C3 B12 B11 59.5(8) . . ? B13 B12 B11 109.8(13) . . ? B18 B12 B11 105.9(13) . . ? C3 B12 B17 107.3(13) . . ? B13 B12 B17 107.8(14) . . ? B18 B12 B17 57.2(10) . . ? B11 B12 B17 61.5(9) . . ? C3 B13 B19 103.4(13) . . ? C3 B13 B14 58.5(9) . . ? B19 B13 B14 58.0(11) . . ? C3 B13 B18 102.8(13) . . ? B19 B13 B18 60.2(12) . . ? B14 B13 B18 105.3(14) . . ? C3 B13 B12 57.2(9) . . ? B19 B13 B12 108.4(15) . . ? B14 B13 B12 106.2(12) . . ? B18 B13 B12 60.4(11) . . ? B19 B14 C3 107.4(15) . . ? B19 B14 B13 61.0(12) . . ? C3 B14 B13 60.5(10) . . ? B19 B14 C4 106.4(14) . . ? C3 B14 C4 57.9(8) . . ? B13 B14 C4 107.3(13) . . ? B19 B14 B15 61.8(11) . . ? C3 B14 B15 105.9(13) . . ? B13 B14 B15 110.9(14) . . ? C4 B14 B15 58.0(9) . . ? C4 B15 B16 58.7(9) . . ? C4 B15 B14 59.9(8) . . ? B16 B15 B14 107.0(13) . . ? C4 B15 B19 103.7(12) . . ? B16 B15 B19 106.7(15) . . ? B14 B15 B19 56.5(10) . . ? C4 B15 B20 104.0(14) . . ? B16 B15 B20 59.6(11) . . ? B14 B15 B20 103.8(14) . . ? B19 B15 B20 59.0(12) . . ? C4 B16 B15 59.4(9) . . ? C4 B16 B11 58.4(8) . . ? B15 B16 B11 108.7(11) . . ? C4 B16 B20 106.3(12) . . ? B15 B16 B20 61.9(11) . . ? B11 B16 B20 107.7(13) . . ? C4 B16 B17 108.1(12) . . ? B15 B16 B17 110.1(14) . . ? B11 B16 B17 62.7(10) . . ? B20 B16 B17 58.0(11) . . ? B20 B17 B18 58.1(12) . . ? B20 B17 B16 60.3(12) . . ? B18 B17 B16 104.6(16) . . ? B20 B17 B12 105.0(14) . . ? B18 B17 B12 58.9(10) . . ? B16 B17 B12 103.2(12) . . ? B20 B17 B11 105.7(14) . . ? B18 B17 B11 103.7(12) . . ? B16 B17 B11 57.9(9) . . ? B12 B17 B11 57.1(8) . . ? B20 B18 B17 60.9(12) . . ? B20 B18 B13 111.7(16) . . ? B17 B18 B13 114.0(12) . . ? B20 B18 B19 62.2(13) . . ? B17 B18 B19 111.8(16) . . ? B13 B18 B19 59.7(12) . . ? B20 B18 B12 111.2(13) . . ? B17 B18 B12 63.9(11) . . ? B13 B18 B12 60.2(10) . . ? B19 B18 B12 107.9(14) . . ? B14 B19 B13 61.0(11) . . ? B14 B19 B18 107.5(14) . . ? B13 B19 B18 60.1(12) . . ? B14 B19 B20 109.8(15) . . ? B13 B19 B20 107.8(16) . . ? B18 B19 B20 57.1(12) . . ? B14 B19 B15 61.8(11) . . ? B13 B19 B15 110.9(13) . . ? B18 B19 B15 106.7(15) . . ? B20 B19 B15 61.3(12) . . ? B18 B20 B17 60.9(13) . . ? B18 B20 B19 60.8(13) . . ? B17 B20 B19 110.7(14) . . ? B18 B20 B16 107.7(14) . . ? B17 B20 B16 61.6(11) . . ? B19 B20 B16 106.2(13) . . ? B18 B20 B15 108.3(14) . . ? B17 B20 B15 110.2(12) . . ? B19 B20 B15 59.6(12) . . ? B16 B20 B15 58.5(10) . . ? B26 B21 B27 62.7(11) . . ? B26 B21 C6 59.1(9) . . ? B27 B21 C6 107.0(11) . . ? B26 B21 C5 104.5(11) . . ? B27 B21 C5 106.0(11) . . ? C6 B21 C5 55.3(7) . . ? B26 B21 B22 110.6(13) . . ? B27 B21 B22 61.1(10) . . ? C6 B21 B22 104.2(10) . . ? C5 B21 B22 58.7(8) . . ? B28 B22 B23 59.0(10) . . ? B28 B22 C5 105.1(11) . . ? B23 B22 C5 58.7(8) . . ? B28 B22 B27 61.6(11) . . ? B23 B22 B27 106.6(13) . . ? C5 B22 B27 103.2(11) . . ? B28 B22 B21 107.1(12) . . ? B23 B22 B21 107.1(11) . . ? C5 B22 B21 59.7(8) . . ? B27 B22 B21 56.5(9) . . ? C5 B23 B28 108.1(12) . . ? C5 B23 B29 105.4(12) . . ? B28 B23 B29 62.3(12) . . ? C5 B23 B22 61.0(9) . . ? B28 B23 B22 60.5(10) . . ? B29 B23 B22 109.9(14) . . ? C5 B23 B24 57.6(8) . . ? B28 B23 B24 111.6(14) . . ? B29 B23 B24 60.8(10) . . ? B22 B23 B24 109.7(11) . . ? C5 B24 C6 58.0(7) . . ? C5 B24 B25 105.7(11) . . ? C6 B24 B25 58.7(9) . . ? C5 B24 B23 59.4(9) . . ? C6 B24 B23 105.1(10) . . ? B25 B24 B23 107.1(13) . . ? C5 B24 B29 105.1(11) . . ? C6 B24 B29 104.9(12) . . ? B25 B24 B29 60.2(11) . . ? B23 B24 B29 58.7(10) . . ? C6 B25 B24 59.5(9) . . ? C6 B25 B29 106.3(13) . . ? B24 B25 B29 61.3(11) . . ? C6 B25 B26 57.8(9) . . ? B24 B25 B26 107.1(12) . . ? B29 B25 B26 106.8(13) . . ? C6 B25 B30 106.0(12) . . ? B24 B25 B30 107.1(13) . . ? B29 B25 B30 57.1(11) . . ? B26 B25 B30 61.6(10) . . ? B21 B26 C6 62.9(9) . . ? B21 B26 B27 59.8(10) . . ? C6 B26 B27 107.7(12) . . ? B21 B26 B25 110.0(12) . . ? C6 B26 B25 57.4(8) . . ? B27 B26 B25 108.1(14) . . ? B21 B26 B30 107.4(13) . . ? C6 B26 B30 104.2(13) . . ? B27 B26 B30 59.2(10) . . ? B25 B26 B30 59.8(10) . . ? B21 B27 B26 57.5(10) . . ? B21 B27 B30 108.9(12) . . ? B26 B27 B30 63.3(10) . . ? B21 B27 B22 62.3(9) . . ? B26 B27 B22 107.5(12) . . ? B30 B27 B22 106.3(13) . . ? B21 B27 B28 108.8(12) . . ? B26 B27 B28 109.5(12) . . ? B30 B27 B28 59.3(11) . . ? B22 B27 B28 58.0(10) . . ? B23 B28 B22 60.6(11) . . ? B23 B28 B30 105.8(12) . . ? B22 B28 B30 108.4(12) . . ? B23 B28 B29 59.5(10) . . ? B22 B28 B29 107.8(12) . . ? B30 B28 B29 57.4(10) . . ? B23 B28 B27 106.9(12) . . ? B22 B28 B27 60.4(10) . . ? B30 B28 B27 59.6(11) . . ? B29 B28 B27 104.8(12) . . ? B30 B29 B23 107.7(13) . . ? B30 B29 B25 63.3(11) . . ? B23 B29 B25 107.4(13) . . ? B30 B29 B24 109.9(13) . . ? B23 B29 B24 60.6(10) . . ? B25 B29 B24 58.6(9) . . ? B30 B29 B28 61.0(10) . . ? B23 B29 B28 58.2(10) . . ? B25 B29 B28 110.7(13) . . ? B24 B29 B28 108.2(12) . . ? B29 B30 B28 61.6(11) . . ? B29 B30 B27 109.3(14) . . ? B28 B30 B27 61.1(10) . . ? B29 B30 B25 59.6(10) . . ? B28 B30 B25 108.3(14) . . ? B27 B30 B25 105.8(12) . . ? B29 B30 B26 106.3(12) . . ? B28 B30 B26 106.4(12) . . ? B27 B30 B26 57.5(10) . . ? B25 B30 B26 58.6(9) . . ? C2 C1 B1 62.6(7) . . ? C2 C1 B2 110.4(9) . . ? B1 C1 B2 61.8(8) . . ? C2 C1 B3 109.2(9) . . ? B1 C1 B3 113.5(10) . . ? B2 C1 B3 62.2(8) . . ? C2 C1 B4 60.3(7) . . ? B1 C1 B4 112.0(10) . . ? B2 C1 B4 108.9(9) . . ? B3 C1 B4 59.0(8) . . ? C2 C1 S1 118.2(7) . . ? B1 C1 S1 118.8(8) . . ? B2 C1 S1 123.7(8) . . ? B3 C1 S1 120.6(8) . . ? B4 C1 S1 118.8(8) . . ? B6 C2 C1 110.1(9) . . ? B6 C2 B4 110.4(11) . . ? C1 C2 B4 61.5(7) . . ? B6 C2 B5 63.2(9) . . ? C1 C2 B5 110.9(9) . . ? B4 C2 B5 59.8(8) . . ? B6 C2 B1 63.0(8) . . ? C1 C2 B1 59.1(7) . . ? B4 C2 B1 110.1(9) . . ? B5 C2 B1 114.2(10) . . ? B6 C2 S2 121.4(9) . . ? C1 C2 S2 117.6(8) . . ? B4 C2 S2 121.1(8) . . ? B5 C2 S2 122.1(8) . . ? B1 C2 S2 116.8(8) . . ? C4 C3 B12 111.0(11) . . ? C4 C3 B14 62.5(9) . . ? B12 C3 B14 112.4(12) . . ? C4 C3 B11 60.2(8) . . ? B12 C3 B11 63.2(9) . . ? B14 C3 B11 113.1(12) . . ? C4 C3 B13 111.4(11) . . ? B12 C3 B13 62.2(10) . . ? B14 C3 B13 61.0(10) . . ? B11 C3 B13 114.0(11) . . ? C4 C3 S3 117.7(9) . . ? B12 C3 S3 120.9(11) . . ? B14 C3 S3 118.5(10) . . ? B11 C3 S3 116.7(9) . . ? B13 C3 S3 121.6(11) . . ? C3 C4 B11 61.2(8) . . ? C3 C4 B16 110.3(11) . . ? B11 C4 B16 62.8(9) . . ? C3 C4 B15 110.6(11) . . ? B11 C4 B15 114.3(12) . . ? B16 C4 B15 61.8(10) . . ? C3 C4 B14 59.6(9) . . ? B11 C4 B14 111.5(12) . . ? B16 C4 B14 111.2(11) . . ? B15 C4 B14 62.1(9) . . ? C3 C4 S4 117.7(8) . . ? B11 C4 S4 117.4(9) . . ? B16 C4 S4 123.0(10) . . ? B15 C4 S4 121.0(10) . . ? B14 C4 S4 118.4(10) . . ? C6 C5 B24 61.2(8) . . ? C6 C5 B23 110.3(11) . . ? B24 C5 B23 62.9(9) . . ? C6 C5 B22 111.5(10) . . ? B24 C5 B22 113.6(11) . . ? B23 C5 B22 60.3(8) . . ? C6 C5 B21 61.5(8) . . ? B24 C5 B21 112.7(11) . . ? B23 C5 B21 110.0(11) . . ? B22 C5 B21 61.6(9) . . ? C6 C5 S5 119.7(9) . . ? B24 C5 S5 119.7(10) . . ? B23 C5 S5 122.4(10) . . ? B22 C5 S5 118.4(9) . . ? B21 C5 S5 117.5(9) . . ? C5 C6 B25 110.5(11) . . ? C5 C6 B26 109.9(11) . . ? B25 C6 B26 64.8(10) . . ? C5 C6 B24 60.8(8) . . ? B25 C6 B24 61.9(10) . . ? B26 C6 B24 114.7(12) . . ? C5 C6 B21 63.2(8) . . ? B25 C6 B21 111.9(11) . . ? B26 C6 B21 57.9(9) . . ? B24 C6 B21 113.8(10) . . ? C5 C6 S6 117.1(9) . . ? B25 C6 S6 121.7(10) . . ? B26 C6 S6 122.1(10) . . ? B24 C6 S6 116.7(9) . . ? B21 C6 S6 118.4(9) . . ? N1 C7 C8 109.4(8) . . ? N2 C8 C7 111.4(9) . . ? C10 C9 N2 104.1(12) . . ? C9 C10 N3 109.3(12) . . ? N3 C11 N2 102.5(10) . . ? N3 C11 Ir1 128.1(9) . . ? N2 C11 Ir1 129.0(8) . . ? N1 C13 C14 111.9(8) . . ? N4 C14 C13 113.1(9) . . ? C16 C15 N4 104.2(12) . . ? C15 C16 N5 110.0(12) . . ? N4 C17 N5 104.5(11) . . ? N4 C17 Ir2 128.4(10) . . ? N5 C17 Ir2 126.9(9) . . ? N1 C19 C20 113.6(9) . . ? N6 C20 C19 115.4(9) . . ? C22 C21 N6 107.1(13) . . ? C21 C22 N7 108.8(12) . . ? N7 C23 N6 102.0(11) . . ? N7 C23 Ir3 129.3(9) . . ? N6 C23 Ir3 128.6(9) . . ? C29 C25 C26 105.9(14) . . ? C29 C25 C30 124.3(16) . . ? C26 C25 C30 129.1(17) . . ? C29 C25 Ir1 72.4(8) . . ? C26 C25 Ir1 70.1(7) . . ? C30 C25 Ir1 129.4(11) . . ? C27 C26 C25 108.5(14) . . ? C27 C26 C31 126.6(18) . . ? C25 C26 C31 124.8(19) . . ? C27 C26 Ir1 72.3(9) . . ? C25 C26 Ir1 71.6(8) . . ? C31 C26 Ir1 123.9(10) . . ? C26 C27 C28 107.0(15) . . ? C26 C27 C32 126.0(19) . . ? C28 C27 C32 126.4(19) . . ? C26 C27 Ir1 70.6(8) . . ? C28 C27 Ir1 73.9(9) . . ? C32 C27 Ir1 127.7(10) . . ? C29 C28 C27 109.4(15) . . ? C29 C28 C33 124.4(18) . . ? C27 C28 C33 126.2(19) . . ? C29 C28 Ir1 70.8(8) . . ? C27 C28 Ir1 69.6(8) . . ? C33 C28 Ir1 125.6(11) . . ? C28 C29 C25 109.1(14) . . ? C28 C29 C34 126.3(17) . . ? C25 C29 C34 123.9(17) . . ? C28 C29 Ir1 73.5(9) . . ? C25 C29 Ir1 70.7(8) . . ? C34 C29 Ir1 129.3(11) . . ? C36 C35 C39 105.0(14) . . ? C36 C35 C40 126.2(14) . . ? C39 C35 C40 128.8(17) . . ? C36 C35 Ir2 70.2(8) . . ? C39 C35 Ir2 68.9(7) . . ? C40 C35 Ir2 125.2(10) . . ? C37 C36 C35 107.3(15) . . ? C37 C36 C41 126.6(17) . . ? C35 C36 C41 125.7(15) . . ? C37 C36 Ir2 70.8(8) . . ? C35 C36 Ir2 72.9(8) . . ? C41 C36 Ir2 127.6(11) . . ? C38 C37 C36 114.4(18) . . ? C38 C37 C42 119.9(17) . . ? C36 C37 C42 125.7(18) . . ? C38 C37 Ir2 73.9(10) . . ? C36 C37 Ir2 72.3(8) . . ? C42 C37 Ir2 124.7(10) . . ? C37 C38 C39 107.0(16) . . ? C37 C38 C43 129(2) . . ? C39 C38 C43 123.3(18) . . ? C37 C38 Ir2 71.2(9) . . ? C39 C38 Ir2 70.6(8) . . ? C43 C38 Ir2 131.1(10) . . ? C38 C39 C44 128.9(19) . . ? C38 C39 C35 106.3(14) . . ? C44 C39 C35 124.4(19) . . ? C38 C39 Ir2 71.5(7) . . ? C44 C39 Ir2 127.7(11) . . ? C35 C39 Ir2 71.4(7) . . ? C46 C45 C49 106.7(16) . . ? C46 C45 C50 123(2) . . ? C49 C45 C50 130(2) . . ? C46 C45 Ir3 72.2(10) . . ? C49 C45 Ir3 69.2(8) . . ? C50 C45 Ir3 129.5(12) . . ? C47 C46 C45 108(2) . . ? C47 C46 C51 128(3) . . ? C45 C46 C51 124(3) . . ? C47 C46 Ir3 73.6(11) . . ? C45 C46 Ir3 71.1(11) . . ? C51 C46 Ir3 122.2(15) . . ? C46 C47 C48 110(2) . . ? C46 C47 C52 129(3) . . ? C48 C47 C52 121(3) . . ? C46 C47 Ir3 72.4(13) . . ? C48 C47 Ir3 68.5(10) . . ? C52 C47 Ir3 122.1(13) . . ? C49 C48 C47 105.9(18) . . ? C49 C48 C53 129(2) . . ? C47 C48 C53 123(2) . . ? C49 C48 Ir3 71.4(10) . . ? C47 C48 Ir3 73.6(11) . . ? C53 C48 Ir3 131.9(11) . . ? C48 C49 C45 108.9(18) . . ? C48 C49 C54 121.0(19) . . ? C45 C49 C54 129(2) . . ? C48 C49 Ir3 72.4(10) . . ? C45 C49 Ir3 73.2(9) . . ? C54 C49 Ir3 127.7(12) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 2.870 _refine_diff_density_min -1.846 _refine_diff_density_rms 0.168 # Attachment 'f71022a.cif' data_f71022a _database_code_depnum_ccdc_archive 'CCDC 671965' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H102 B30 N7 Rh3 Se6' _chemical_formula_weight 1956.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 '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 17.031(3) _cell_length_b 17.260(4) _cell_length_c 19.256(4) _cell_angle_alpha 110.55(3) _cell_angle_beta 98.75(3) _cell_angle_gamma 112.94(3) _cell_volume 4598.2(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 891 _cell_measurement_theta_min 2.422 _cell_measurement_theta_max 21.246 _exptl_crystal_description prism _exptl_crystal_colour ? _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1928 _exptl_absorpt_coefficient_mu 2.942 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6666 _exptl_absorpt_correction_T_max 0.7987 _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_% 5.57 _diffrn_reflns_number 23503 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_sigmaI/netI 0.1014 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 27.16 _reflns_number_total 19777 _reflns_number_gt 9951 _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. In this structure, 18 atoms(C45 to C54, C45' to C53' except C51') of one pentamethylcyclopentadienyl fragments were restrained by ISOR instructions so there are 108 restraints used in the refinements. There are disordered solvents in the voids, which can not be refined properly. PLATON SQUEEZE process was used to omit these solvent molecules the structures were refined to convergence. ; _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^)+(0.0783P)^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 19777 _refine_ls_number_parameters 990 _refine_ls_number_restraints 108 _refine_ls_R_factor_all 0.1115 _refine_ls_R_factor_gt 0.0563 _refine_ls_wR_factor_ref 0.1473 _refine_ls_wR_factor_gt 0.1327 _refine_ls_goodness_of_fit_ref 0.850 _refine_ls_restrained_S_all 0.853 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 1.21434(3) 0.25482(4) 0.36817(4) 0.06298(17) Uani 1 1 d . . . Rh2 Rh 0.65577(3) 0.03863(3) 0.36484(3) 0.04199(13) Uani 1 1 d . . . Rh3 Rh 0.79949(3) 0.31080(4) 0.04030(3) 0.06162(17) Uani 1 1 d . . . Se1 Se 1.14157(4) 0.29006(5) 0.27065(4) 0.0641(2) Uani 1 1 d . . . Se2 Se 1.36470(5) 0.36877(6) 0.37796(6) 0.0828(3) Uani 1 1 d . . . Se3 Se 0.82309(4) 0.10847(4) 0.41649(4) 0.05108(17) Uani 1 1 d . . . Se4 Se 0.65296(4) 0.03211(5) 0.49187(4) 0.05923(19) Uani 1 1 d . . . Se5 Se 0.77214(5) 0.40712(5) 0.15415(4) 0.0666(2) Uani 1 1 d . A . Se6 Se 0.63316(5) 0.21015(6) -0.02501(4) 0.0764(2) Uani 1 1 d . . . N1 N 0.9239(3) 0.3325(3) 0.3445(3) 0.0432(11) Uani 1 1 d . A . N2 N 1.1318(3) 0.3582(3) 0.4729(3) 0.0534(13) Uani 1 1 d . . . N3 N 1.2679(4) 0.4043(4) 0.5369(4) 0.0709(17) Uani 1 1 d . . . N4 N 0.7038(3) 0.2380(3) 0.3817(3) 0.0434(11) Uani 1 1 d . . . N5 N 0.6007(3) 0.1918(3) 0.4306(3) 0.0472(12) Uani 1 1 d . . . N6 N 0.8740(3) 0.2572(4) 0.1632(3) 0.0558(14) Uani 1 1 d . . . N7 N 0.7845(4) 0.1344(4) 0.0550(3) 0.0729(17) Uani 1 1 d . . . B1 B 1.2877(5) 0.5030(5) 0.3681(5) 0.061(2) Uani 1 1 d . . . H1 H 1.2688 0.5071 0.4209 0.073 Uiso 1 1 calc R . . B2 B 1.2190(6) 0.4971(6) 0.2858(5) 0.069(2) Uani 1 1 d . . . H2 H 1.1546 0.4978 0.2853 0.083 Uiso 1 1 calc R . . B3 B 1.2309(6) 0.4269(7) 0.1999(5) 0.073(2) Uani 1 1 d . . . H3 H 1.1746 0.3820 0.1435 0.088 Uiso 1 1 calc R . . B4 B 1.3081(5) 0.3898(6) 0.2262(5) 0.070(2) Uani 1 1 d . . . H4 H 1.3025 0.3217 0.1885 0.084 Uiso 1 1 calc R . . B5 B 1.4123(6) 0.4905(6) 0.2846(5) 0.073(2) Uani 1 1 d . . . H5 H 1.4752 0.4868 0.2837 0.087 Uiso 1 1 calc R . . B6 B 1.4021(6) 0.5606(6) 0.3731(5) 0.071(2) Uani 1 1 d . . . H6 H 1.4579 0.6030 0.4298 0.085 Uiso 1 1 calc R . . B7 B 1.3240(6) 0.5976(6) 0.3437(6) 0.082(3) Uani 1 1 d . . . H7 H 1.3292 0.6656 0.3810 0.098 Uiso 1 1 calc R . . B8 B 1.2887(7) 0.5529(7) 0.2421(6) 0.087(3) Uani 1 1 d . . . H8 H 1.2706 0.5914 0.2132 0.105 Uiso 1 1 calc R . . B9 B 1.3455(7) 0.4870(7) 0.2062(6) 0.089(3) Uani 1 1 d . . . H9 H 1.3647 0.4834 0.1536 0.106 Uiso 1 1 calc R . . B10 B 1.4038(7) 0.5899(7) 0.2953(7) 0.091(3) Uani 1 1 d . . . H10 H 1.4619 0.6529 0.3015 0.110 Uiso 1 1 calc R . . B11 B 0.8172(5) 0.2361(5) 0.5757(4) 0.0549(19) Uani 1 1 d . . . H11 H 0.7792 0.2606 0.5454 0.066 Uiso 1 1 calc R . . B12 B 0.9341(5) 0.2743(6) 0.5912(4) 0.072(3) Uani 1 1 d . . . H12 H 0.9736 0.3245 0.5713 0.086 Uiso 1 1 calc R . . B13 B 0.9542(6) 0.1812(7) 0.5870(5) 0.083(3) Uani 1 1 d . . . H13 H 1.0062 0.1699 0.5641 0.099 Uiso 1 1 calc R . . B14 B 0.8529(6) 0.0844(7) 0.5697(6) 0.077(3) Uani 1 1 d . . . H14 H 0.8385 0.0112 0.5361 0.092 Uiso 1 1 calc R . . B15 B 0.8157(6) 0.1195(6) 0.6491(5) 0.074(3) Uani 1 1 d . . . H15 H 0.7757 0.0675 0.6673 0.089 Uiso 1 1 calc R . . B16 B 0.7934(6) 0.2120(6) 0.6538(4) 0.068(2) Uani 1 1 d . . . H16 H 0.7398 0.2213 0.6753 0.081 Uiso 1 1 calc R . . B17 B 0.8961(6) 0.3097(7) 0.6726(5) 0.083(3) Uani 1 1 d . . . H17 H 0.9102 0.3827 0.7064 0.100 Uiso 1 1 calc R . . B18 B 0.9811(7) 0.2755(8) 0.6781(5) 0.093(3) Uani 1 1 d . . . H18 H 1.0514 0.3276 0.7160 0.111 Uiso 1 1 calc R . . B19 B 0.9305(7) 0.1586(8) 0.6653(6) 0.095(3) Uani 1 1 d . . . H19 H 0.9684 0.1340 0.6956 0.114 Uiso 1 1 calc R . . B20 B 0.8941(6) 0.2341(7) 0.7170(5) 0.085(3) Uani 1 1 d . . . H20 H 0.9071 0.2579 0.7806 0.102 Uiso 1 1 calc R . . B21 B 0.5673(6) 0.3382(6) 0.0784(5) 0.069(2) Uani 1 1 d . A . H21 H 0.5838 0.3827 0.0481 0.083 Uiso 1 1 calc R . . B22 B 0.5885(7) 0.3873(6) 0.1804(5) 0.076(3) Uani 1 1 d . A . H22 H 0.6183 0.4637 0.2169 0.091 Uiso 1 1 calc R . . B23 B 0.6154(8) 0.3164(7) 0.2159(6) 0.087(3) Uani 1 1 d . A . H23 H 0.6626 0.3463 0.2756 0.105 Uiso 1 1 calc R . . B24 B 0.6122(6) 0.2225(6) 0.1343(5) 0.071(2) Uani 1 1 d . A . H24 H 0.6572 0.1921 0.1406 0.085 Uiso 1 1 calc R . . B25 B 0.5014(6) 0.1543(7) 0.0685(7) 0.096(4) Uani 1 1 d . . . H25 H 0.4743 0.0784 0.0318 0.115 Uiso 1 1 calc R . . B26 B 0.4722(7) 0.2257(7) 0.0314(7) 0.096(3) Uani 1 1 d . . . H26 H 0.4267 0.1970 -0.0287 0.115 Uiso 1 1 calc R . . B27 B 0.4756(7) 0.3166(7) 0.1129(7) 0.099(3) Uani 1 1 d . . . H27 H 0.4305 0.3468 0.1058 0.118 Uiso 1 1 calc R . . B28 B 0.5063(8) 0.3034(8) 0.1982(7) 0.104(4) Uani 1 1 d . . . H28 H 0.4818 0.3256 0.2475 0.125 Uiso 1 1 calc R . . B29 B 0.5184(8) 0.2018(7) 0.1689(7) 0.101(4) Uani 1 1 d . . . H29 H 0.5009 0.1565 0.1986 0.122 Uiso 1 1 calc R . . B30 B 0.4330(8) 0.2020(7) 0.1069(8) 0.106(4) Uani 1 1 d . . . H30 H 0.3610 0.1575 0.0958 0.127 Uiso 1 1 calc R . . C1 C 1.2358(4) 0.4045(4) 0.2779(4) 0.0542(16) Uani 1 1 d . . . C2 C 1.3410(4) 0.4417(4) 0.3289(4) 0.0587(17) Uani 1 1 d . . . C3 C 0.8552(4) 0.1618(4) 0.5295(4) 0.0531(16) Uani 1 1 d . . . C4 C 0.7736(4) 0.1239(4) 0.5655(3) 0.0506(15) Uani 1 1 d . . . C5 C 0.6463(5) 0.3337(5) 0.1401(4) 0.0619(18) Uani 1 1 d . . . C6 C 0.5808(5) 0.2403(5) 0.0553(4) 0.072(2) Uani 1 1 d . A . C7 C 1.0199(4) 0.3802(4) 0.3943(3) 0.0479(15) Uani 1 1 d . . . H7A H 1.0315 0.4327 0.4427 0.058 Uiso 1 1 calc R . . H7B H 1.0587 0.4046 0.3668 0.058 Uiso 1 1 calc R . . C8 C 1.0410(4) 0.3101(4) 0.4134(3) 0.0459(14) Uani 1 1 d . . . H8A H 0.9958 0.2784 0.4330 0.055 Uiso 1 1 calc R . . H8B H 1.0382 0.2628 0.3657 0.055 Uiso 1 1 calc R . . C9 C 1.1463(5) 0.4166(5) 0.5492(4) 0.0630(18) Uani 1 1 d . . . H9A H 1.1056 0.4329 0.5691 0.076 Uiso 1 1 calc R . . C10 C 1.2320(6) 0.4447(5) 0.5886(4) 0.080(2) Uani 1 1 d . . . H10A H 1.2621 0.4850 0.6420 0.096 Uiso 1 1 calc R . . C11 C 1.2060(4) 0.3482(4) 0.4632(4) 0.0536(16) Uani 1 1 d . . . C12 C 1.3627(5) 0.4232(7) 0.5626(5) 0.115(3) Uani 1 1 d . . . H12A H 1.3739 0.3850 0.5195 0.173 Uiso 1 1 calc R . . H12B H 1.3727 0.4084 0.6056 0.173 Uiso 1 1 calc R . . H12C H 1.4030 0.4886 0.5792 0.173 Uiso 1 1 calc R . . C13 C 0.8630(4) 0.3248(4) 0.3907(3) 0.0447(14) Uani 1 1 d . . . H13A H 0.8594 0.3828 0.4119 0.054 Uiso 1 1 calc R . . H13B H 0.8867 0.3155 0.4344 0.054 Uiso 1 1 calc R . . C14 C 0.7696(4) 0.2430(4) 0.3398(3) 0.0422(13) Uani 1 1 d . . . H14A H 0.7489 0.2495 0.2933 0.051 Uiso 1 1 calc R . . H14B H 0.7729 0.1847 0.3225 0.051 Uiso 1 1 calc R . . C15 C 0.6811(4) 0.3087(4) 0.4088(4) 0.0524(16) Uani 1 1 d . . . H15A H 0.7063 0.3662 0.4071 0.063 Uiso 1 1 calc R . . C16 C 0.6167(4) 0.2785(4) 0.4376(4) 0.0555(16) Uani 1 1 d . . . H16A H 0.5868 0.3109 0.4592 0.067 Uiso 1 1 calc R . . C17 C 0.6558(3) 0.1652(4) 0.3966(3) 0.0379(13) Uani 1 1 d . . . C18 C 0.5335(4) 0.1394(5) 0.4579(4) 0.0677(19) Uani 1 1 d . . . H18A H 0.5183 0.0742 0.4333 0.102 Uiso 1 1 calc R . . H18B H 0.4801 0.1453 0.4445 0.102 Uiso 1 1 calc R . . H18C H 0.5576 0.1643 0.5140 0.102 Uiso 1 1 calc R . . C19 C 0.9103(4) 0.3797(4) 0.2973(3) 0.0467(14) Uani 1 1 d . . . H19A H 0.9462 0.4473 0.3298 0.056 Uiso 1 1 calc R A . H19B H 0.8472 0.3647 0.2827 0.056 Uiso 1 1 calc R . . C20 C 0.9349(4) 0.3539(4) 0.2234(3) 0.0504(15) Uani 1 1 d . A . H20A H 0.9345 0.3967 0.2016 0.061 Uiso 1 1 calc R . . H20B H 0.9960 0.3626 0.2371 0.061 Uiso 1 1 calc R . . C21 C 0.8724(6) 0.1811(6) 0.1720(5) 0.075(2) Uani 1 1 d . A . H21A H 0.9046 0.1825 0.2165 0.091 Uiso 1 1 calc R . . C22 C 0.8162(6) 0.1048(6) 0.1048(5) 0.083(2) Uani 1 1 d . A . H22A H 0.8012 0.0429 0.0937 0.099 Uiso 1 1 calc R . . C23 C 0.8187(4) 0.2284(5) 0.0896(4) 0.0597(18) Uani 1 1 d . A . C24 C 0.7240(6) 0.0681(6) -0.0280(5) 0.116(4) Uani 1 1 d . A . H24A H 0.6725 0.0777 -0.0383 0.175 Uiso 1 1 calc R . . H24B H 0.7042 0.0044 -0.0361 0.175 Uiso 1 1 calc R . . H24C H 0.7565 0.0795 -0.0630 0.175 Uiso 1 1 calc R . . C25 C 1.2487(6) 0.1617(5) 0.4048(6) 0.085(2) Uani 1 1 d . . . C26 C 1.1535(9) 0.1379(7) 0.3961(8) 0.109(4) Uani 1 1 d . . . C27 C 1.1090(7) 0.1059(7) 0.3161(12) 0.139(6) Uani 1 1 d . . . C28 C 1.1694(10) 0.1133(9) 0.2770(8) 0.140(4) Uani 1 1 d . . . C29 C 1.2489(7) 0.1368(6) 0.3262(7) 0.093(3) Uani 1 1 d . . . C30 C 1.3216(9) 0.1867(8) 0.4753(7) 0.160(5) Uani 1 1 d . . . H30A H 1.3240 0.1308 0.4717 0.241 Uiso 1 1 calc R . . H30B H 1.3089 0.2141 0.5220 0.241 Uiso 1 1 calc R . . H30C H 1.3787 0.2311 0.4774 0.241 Uiso 1 1 calc R . . C31 C 1.1152(12) 0.1405(10) 0.4618(11) 0.276(13) Uani 1 1 d . . . H31A H 1.0910 0.1835 0.4707 0.414 Uiso 1 1 calc R . . H31B H 1.1622 0.1610 0.5089 0.414 Uiso 1 1 calc R . . H31C H 1.0679 0.0786 0.4476 0.414 Uiso 1 1 calc R . . C32 C 1.0071(8) 0.0693(7) 0.2834(13) 0.326(15) Uani 1 1 d . . . H32A H 0.9784 0.0044 0.2450 0.489 Uiso 1 1 calc R . . H32B H 0.9963 0.1058 0.2592 0.489 Uiso 1 1 calc R . . H32C H 0.9826 0.0745 0.3256 0.489 Uiso 1 1 calc R . . C33 C 1.1472(15) 0.0747(10) 0.1860(9) 0.297(13) Uani 1 1 d . . . H33A H 1.1346 0.1164 0.1696 0.445 Uiso 1 1 calc R . . H33B H 1.0953 0.0131 0.1599 0.445 Uiso 1 1 calc R . . H33C H 1.1980 0.0710 0.1726 0.445 Uiso 1 1 calc R . . C34 C 1.3317(9) 0.1420(9) 0.3037(8) 0.176(6) Uani 1 1 d . . . H34A H 1.3378 0.0879 0.3001 0.264 Uiso 1 1 calc R . . H34B H 1.3846 0.1983 0.3430 0.264 Uiso 1 1 calc R . . H34C H 1.3251 0.1432 0.2537 0.264 Uiso 1 1 calc R . . C35 C 0.6111(5) -0.1126(4) 0.2940(4) 0.0571(17) Uani 1 1 d . . . C36 C 0.5337(5) -0.1012(4) 0.3014(4) 0.0580(17) Uani 1 1 d . . . C37 C 0.5274(4) -0.0444(4) 0.2665(3) 0.0580(17) Uani 1 1 d . . . C38 C 0.6008(4) -0.0195(4) 0.2368(3) 0.0546(17) Uani 1 1 d . . . C39 C 0.6512(4) -0.0639(4) 0.2534(3) 0.0536(16) Uani 1 1 d . . . C40 C 0.6406(6) -0.1708(5) 0.3211(5) 0.094(3) Uani 1 1 d . . . H40A H 0.6213 -0.2303 0.2771 0.141 Uiso 1 1 calc R . . H40B H 0.6143 -0.1811 0.3598 0.141 Uiso 1 1 calc R . . H40C H 0.7054 -0.1384 0.3438 0.141 Uiso 1 1 calc R . . C41 C 0.4676(5) -0.1469(5) 0.3364(4) 0.074(2) Uani 1 1 d . . . H41A H 0.4356 -0.1122 0.3518 0.112 Uiso 1 1 calc R . . H41B H 0.4996 -0.1473 0.3818 0.112 Uiso 1 1 calc R . . H41C H 0.4252 -0.2105 0.2981 0.112 Uiso 1 1 calc R . . C42 C 0.4527(5) -0.0189(5) 0.2530(4) 0.074(2) Uani 1 1 d . . . H42A H 0.4146 -0.0358 0.2829 0.111 Uiso 1 1 calc R . . H42B H 0.4173 -0.0524 0.1981 0.111 Uiso 1 1 calc R . . H42C H 0.4788 0.0477 0.2695 0.111 Uiso 1 1 calc R . . C43 C 0.6095(5) 0.0293(5) 0.1851(4) 0.078(2) Uani 1 1 d . . . H43A H 0.6664 0.0441 0.1763 0.117 Uiso 1 1 calc R . . H43B H 0.6064 0.0864 0.2103 0.117 Uiso 1 1 calc R . . H43C H 0.5611 -0.0114 0.1355 0.117 Uiso 1 1 calc R . . C44 C 0.7298(5) -0.0621(5) 0.2272(4) 0.085(2) Uani 1 1 d . . . H44A H 0.7700 -0.0672 0.2640 0.127 Uiso 1 1 calc R . . H44B H 0.7615 -0.0039 0.2247 0.127 Uiso 1 1 calc R . . H44C H 0.7084 -0.1140 0.1761 0.127 Uiso 1 1 calc R . . C45 C 0.8095(3) 0.3178(3) -0.0759(3) 0.061(6) Uani 0.604(15) 1 d PGU A 1 C46 C 0.8352(5) 0.4090(3) -0.0156(3) 0.081(5) Uani 0.604(15) 1 d PGU A 1 C47 C 0.9131(4) 0.4355(5) 0.0459(3) 0.098(6) Uani 0.604(15) 1 d PGU A 1 C48 C 0.9355(3) 0.3607(8) 0.0236(5) 0.083(5) Uani 0.604(15) 1 d PGU A 1 C49 C 0.8715(4) 0.2880(5) -0.0517(5) 0.084(5) Uani 0.604(15) 1 d PGU A 1 C50 C 0.7301(5) 0.2623(6) -0.1524(4) 0.062(4) Uani 0.604(15) 1 d PGU A 1 H50A H 0.6791 0.2692 -0.1424 0.092 Uiso 0.604(15) 1 calc PR A 1 H50B H 0.7145 0.1969 -0.1738 0.092 Uiso 0.604(15) 1 calc PR A 1 H50C H 0.7465 0.2858 -0.1893 0.092 Uiso 0.604(15) 1 calc PR A 1 C51 C 0.7880(8) 0.4675(7) -0.0167(6) 0.124(7) Uani 0.604(15) 1 d PGU A 1 H51A H 0.8033 0.4949 -0.0516 0.186 Uiso 0.604(15) 1 calc PR A 1 H51B H 0.8071 0.5167 0.0354 0.186 Uiso 0.604(15) 1 calc PR A 1 H51C H 0.7237 0.4278 -0.0347 0.186 Uiso 0.604(15) 1 calc PR A 1 C52 C 0.9633(8) 0.5271(7) 0.1217(4) 0.174(10) Uani 0.604(15) 1 d PGU A 1 H52A H 1.0101 0.5735 0.1140 0.261 Uiso 0.604(15) 1 calc PR A 1 H52B H 0.9897 0.5165 0.1629 0.261 Uiso 0.604(15) 1 calc PR A 1 H52C H 0.9217 0.5493 0.1362 0.261 Uiso 0.604(15) 1 calc PR A 1 C53 C 1.0137(5) 0.3589(13) 0.0716(7) 0.170(9) Uani 0.604(15) 1 d PGU A 1 H53A H 1.0220 0.3078 0.0394 0.255 Uiso 0.604(15) 1 calc PR A 1 H53B H 1.0007 0.3504 0.1160 0.255 Uiso 0.604(15) 1 calc PR A 1 H53C H 1.0680 0.4174 0.0898 0.255 Uiso 0.604(15) 1 calc PR A 1 C54 C 0.8696(9) 0.1952(8) -0.0978(8) 0.125(7) Uani 0.604(15) 1 d PGU A 1 H54A H 0.9143 0.2055 -0.1234 0.188 Uiso 0.604(15) 1 calc PR A 1 H54B H 0.8108 0.1510 -0.1367 0.188 Uiso 0.604(15) 1 calc PR A 1 H54C H 0.8827 0.1706 -0.0626 0.188 Uiso 0.604(15) 1 calc PR A 1 C45' C 0.8149(3) 0.3114(3) -0.0674(3) 0.058(9) Uani 0.396(15) 1 d PGU A 2 C46' C 0.8119(5) 0.3955(4) -0.0276(3) 0.069(8) Uani 0.396(15) 1 d PGU A 2 C47' C 0.8878(6) 0.4538(4) 0.0418(3) 0.083(8) Uani 0.396(15) 1 d PGU A 2 C48' C 0.9378(3) 0.4056(7) 0.0449(3) 0.043(5) Uani 0.396(15) 1 d PGU A 2 C49' C 0.8927(4) 0.3176(6) -0.0226(4) 0.059(6) Uani 0.396(15) 1 d PGU A 2 C50' C 0.7472(5) 0.2296(5) -0.1440(4) 0.105(9) Uani 0.396(15) 1 d PGU A 2 H50D H 0.7632 0.2402 -0.1868 0.157 Uiso 0.396(15) 1 calc PR A 2 H50E H 0.6881 0.2235 -0.1473 0.157 Uiso 0.396(15) 1 calc PR A 2 H50F H 0.7471 0.1729 -0.1468 0.157 Uiso 0.396(15) 1 calc PR A 2 C51' C 0.7405(7) 0.4189(8) -0.0544(6) 0.116(10) Uani 0.396(15) 1 d PG A 2 H51D H 0.7321 0.4575 -0.0094 0.174 Uiso 0.396(15) 1 calc PR A 2 H51E H 0.6846 0.3618 -0.0865 0.174 Uiso 0.396(15) 1 calc PR A 2 H51F H 0.7590 0.4525 -0.0845 0.174 Uiso 0.396(15) 1 calc PR A 2 C52' C 0.9114(10) 0.5500(5) 0.1018(5) 0.117(10) Uani 0.396(15) 1 d PGU A 2 H52D H 0.8788 0.5747 0.0791 0.176 Uiso 0.396(15) 1 calc PR A 2 H52E H 0.9752 0.5910 0.1182 0.176 Uiso 0.396(15) 1 calc PR A 2 H52F H 0.8952 0.5459 0.1465 0.176 Uiso 0.396(15) 1 calc PR A 2 C53' C 1.0237(4) 0.4417(11) 0.1088(5) 0.101(9) Uani 0.396(15) 1 d PGU A 2 H53D H 1.0127 0.4049 0.1372 0.152 Uiso 0.396(15) 1 calc PR A 2 H53E H 1.0445 0.5064 0.1442 0.152 Uiso 0.396(15) 1 calc PR A 2 H53F H 1.0689 0.4368 0.0859 0.152 Uiso 0.396(15) 1 calc PR A 2 C54' C 0.9223(7) 0.2437(9) -0.0431(8) 0.157(16) Uani 0.396(15) 1 d PG A 2 H54D H 0.8711 0.1834 -0.0787 0.235 Uiso 0.396(15) 1 calc PR A 2 H54E H 0.9474 0.2416 0.0039 0.235 Uiso 0.396(15) 1 calc PR A 2 H54F H 0.9672 0.2587 -0.0678 0.235 Uiso 0.396(15) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0472(3) 0.0591(3) 0.0926(4) 0.0400(3) 0.0207(3) 0.0304(3) Rh2 0.0448(3) 0.0381(2) 0.0382(3) 0.0179(2) 0.0135(2) 0.0151(2) Rh3 0.0457(3) 0.0745(4) 0.0404(3) 0.0264(3) 0.0084(2) 0.0085(3) Se1 0.0425(4) 0.0660(4) 0.0722(5) 0.0295(4) 0.0108(3) 0.0200(3) Se2 0.0441(4) 0.0952(6) 0.1229(7) 0.0671(5) 0.0203(4) 0.0331(4) Se3 0.0493(4) 0.0621(4) 0.0445(4) 0.0255(3) 0.0190(3) 0.0266(3) Se4 0.0552(4) 0.0651(4) 0.0508(4) 0.0350(3) 0.0175(3) 0.0151(3) Se5 0.0657(5) 0.0598(4) 0.0482(4) 0.0163(3) 0.0004(3) 0.0201(4) Se6 0.0479(4) 0.0882(5) 0.0450(4) 0.0070(4) 0.0093(3) 0.0112(4) N1 0.046(3) 0.053(3) 0.041(3) 0.028(2) 0.017(2) 0.026(2) N2 0.049(3) 0.052(3) 0.047(3) 0.021(3) 0.002(3) 0.020(3) N3 0.049(3) 0.069(4) 0.075(4) 0.034(3) -0.008(3) 0.020(3) N4 0.048(3) 0.042(3) 0.040(3) 0.020(2) 0.017(2) 0.020(2) N5 0.049(3) 0.054(3) 0.042(3) 0.023(2) 0.018(2) 0.025(2) N6 0.048(3) 0.064(3) 0.052(3) 0.028(3) 0.020(3) 0.022(3) N7 0.070(4) 0.065(4) 0.062(4) 0.013(3) 0.031(3) 0.025(3) B1 0.063(5) 0.051(4) 0.065(5) 0.020(4) 0.015(4) 0.032(4) B2 0.072(6) 0.073(5) 0.080(6) 0.039(5) 0.025(5) 0.047(5) B3 0.055(5) 0.104(7) 0.060(5) 0.042(5) 0.010(4) 0.037(5) B4 0.064(5) 0.076(6) 0.064(5) 0.020(5) 0.031(4) 0.036(5) B5 0.062(5) 0.070(5) 0.085(6) 0.038(5) 0.036(5) 0.022(4) B6 0.068(5) 0.055(5) 0.070(6) 0.012(4) 0.022(5) 0.026(4) B7 0.084(7) 0.054(5) 0.104(8) 0.030(5) 0.032(6) 0.034(5) B8 0.088(7) 0.090(7) 0.106(8) 0.065(6) 0.031(6) 0.045(6) B9 0.082(7) 0.104(7) 0.088(7) 0.055(6) 0.041(6) 0.036(6) B10 0.077(7) 0.085(7) 0.125(9) 0.067(7) 0.039(6) 0.032(6) B11 0.055(4) 0.052(4) 0.049(4) 0.020(4) 0.020(4) 0.020(4) B12 0.055(5) 0.081(6) 0.043(4) 0.019(4) 0.008(4) 0.011(4) B13 0.050(5) 0.132(8) 0.056(5) 0.033(5) 0.007(4) 0.047(5) B14 0.093(7) 0.089(6) 0.087(7) 0.063(6) 0.027(5) 0.058(6) B15 0.094(7) 0.084(6) 0.050(5) 0.044(5) 0.021(5) 0.037(5) B16 0.068(5) 0.095(6) 0.038(4) 0.027(4) 0.016(4) 0.040(5) B17 0.073(6) 0.081(6) 0.058(5) 0.014(5) 0.007(5) 0.023(5) B18 0.074(6) 0.112(8) 0.062(6) 0.042(6) 0.008(5) 0.020(6) B19 0.091(7) 0.150(10) 0.077(7) 0.075(7) 0.023(6) 0.070(7) B20 0.065(6) 0.114(8) 0.049(5) 0.042(5) 0.006(4) 0.018(5) B21 0.073(6) 0.065(5) 0.064(5) 0.026(4) 0.013(5) 0.035(5) B22 0.114(8) 0.064(5) 0.076(6) 0.039(5) 0.039(6) 0.056(5) B23 0.158(10) 0.096(7) 0.081(6) 0.060(6) 0.074(7) 0.097(7) B24 0.092(7) 0.066(5) 0.078(6) 0.038(5) 0.050(5) 0.048(5) B25 0.073(6) 0.062(5) 0.137(10) 0.035(6) 0.058(7) 0.018(5) B26 0.066(6) 0.090(7) 0.100(8) 0.025(6) 0.020(6) 0.028(5) B27 0.094(8) 0.093(7) 0.126(9) 0.041(7) 0.046(7) 0.065(6) B28 0.121(9) 0.101(8) 0.131(10) 0.058(8) 0.089(8) 0.067(7) B29 0.132(10) 0.098(8) 0.134(10) 0.074(7) 0.100(9) 0.072(7) B30 0.097(8) 0.086(7) 0.162(11) 0.053(7) 0.091(8) 0.054(6) C1 0.043(3) 0.055(4) 0.057(4) 0.020(3) 0.015(3) 0.022(3) C2 0.042(4) 0.063(4) 0.073(5) 0.030(4) 0.019(3) 0.027(3) C3 0.058(4) 0.048(4) 0.056(4) 0.027(3) 0.019(3) 0.025(3) C4 0.051(4) 0.057(4) 0.043(3) 0.028(3) 0.012(3) 0.021(3) C5 0.072(5) 0.064(4) 0.054(4) 0.028(3) 0.021(4) 0.035(4) C6 0.056(4) 0.076(5) 0.059(4) 0.016(4) 0.023(4) 0.020(4) C7 0.039(3) 0.051(3) 0.053(4) 0.026(3) 0.011(3) 0.019(3) C8 0.036(3) 0.051(3) 0.042(3) 0.021(3) 0.009(3) 0.015(3) C9 0.059(4) 0.063(4) 0.047(4) 0.020(3) 0.011(3) 0.018(4) C10 0.096(6) 0.060(5) 0.053(5) 0.023(4) 0.001(5) 0.021(5) C11 0.045(4) 0.056(4) 0.060(4) 0.035(3) 0.004(3) 0.022(3) C12 0.062(5) 0.137(8) 0.112(7) 0.048(6) -0.014(5) 0.040(5) C13 0.054(4) 0.045(3) 0.040(3) 0.023(3) 0.015(3) 0.025(3) C14 0.050(3) 0.048(3) 0.037(3) 0.024(3) 0.018(3) 0.025(3) C15 0.069(4) 0.052(4) 0.056(4) 0.029(3) 0.029(3) 0.040(3) C16 0.063(4) 0.061(4) 0.053(4) 0.026(3) 0.028(3) 0.037(3) C17 0.037(3) 0.040(3) 0.032(3) 0.016(2) 0.008(2) 0.016(3) C18 0.063(4) 0.081(5) 0.085(5) 0.050(4) 0.045(4) 0.040(4) C19 0.049(4) 0.055(4) 0.048(4) 0.034(3) 0.019(3) 0.026(3) C20 0.039(3) 0.065(4) 0.054(4) 0.039(3) 0.015(3) 0.020(3) C21 0.102(6) 0.077(5) 0.068(5) 0.039(5) 0.036(5) 0.054(5) C22 0.113(7) 0.062(5) 0.091(6) 0.041(5) 0.052(6) 0.046(5) C23 0.042(4) 0.059(4) 0.061(4) 0.019(4) 0.025(3) 0.014(3) C24 0.089(6) 0.087(6) 0.093(7) -0.014(5) 0.016(5) 0.022(5) C25 0.089(6) 0.075(5) 0.129(8) 0.068(6) 0.053(6) 0.050(5) C26 0.132(9) 0.076(6) 0.195(11) 0.086(8) 0.122(9) 0.072(7) C27 0.073(7) 0.048(5) 0.252(18) 0.057(8) 0.013(9) 0.014(5) C28 0.132(11) 0.149(11) 0.135(11) 0.066(9) 0.003(9) 0.078(10) C29 0.112(7) 0.087(6) 0.153(9) 0.075(6) 0.080(7) 0.082(6) C30 0.203(13) 0.132(9) 0.191(12) 0.112(9) 0.019(10) 0.104(9) C31 0.44(3) 0.220(15) 0.51(3) 0.29(2) 0.43(3) 0.257(18) C32 0.073(8) 0.061(7) 0.68(4) 0.078(13) -0.028(14) 0.015(6) C33 0.55(4) 0.172(14) 0.136(13) 0.014(11) -0.008(17) 0.23(2) C34 0.217(14) 0.204(13) 0.255(16) 0.142(12) 0.181(14) 0.164(12) C35 0.076(5) 0.035(3) 0.050(4) 0.016(3) 0.018(4) 0.022(3) C36 0.062(4) 0.042(3) 0.048(4) 0.015(3) 0.008(3) 0.013(3) C37 0.054(4) 0.047(4) 0.039(4) 0.005(3) 0.003(3) 0.011(3) C38 0.062(4) 0.041(3) 0.035(3) 0.010(3) 0.014(3) 0.007(3) C39 0.061(4) 0.042(3) 0.038(3) 0.009(3) 0.013(3) 0.017(3) C40 0.099(6) 0.067(5) 0.103(7) 0.035(5) 0.028(5) 0.035(5) C41 0.064(5) 0.059(4) 0.079(5) 0.029(4) 0.025(4) 0.011(4) C42 0.065(5) 0.072(5) 0.065(5) 0.021(4) -0.001(4) 0.031(4) C43 0.084(5) 0.069(5) 0.048(4) 0.030(4) 0.008(4) 0.009(4) C44 0.083(6) 0.082(5) 0.078(5) 0.015(4) 0.038(5) 0.044(5) C45 0.060(11) 0.065(11) 0.058(10) 0.038(9) 0.013(7) 0.024(8) C46 0.102(10) 0.054(8) 0.045(8) 0.019(7) 0.018(8) 0.005(7) C47 0.078(10) 0.102(12) 0.074(11) 0.032(9) 0.046(8) 0.005(10) C48 0.056(8) 0.131(13) 0.047(8) 0.041(9) 0.011(6) 0.031(8) C49 0.082(10) 0.111(10) 0.054(8) 0.047(8) 0.011(7) 0.036(8) C50 0.074(8) 0.069(7) 0.037(6) 0.034(5) 0.005(5) 0.026(6) C51 0.193(17) 0.091(11) 0.114(12) 0.055(9) 0.083(12) 0.071(11) C52 0.155(15) 0.127(13) 0.133(14) 0.054(11) 0.036(12) -0.022(10) C53 0.114(13) 0.25(2) 0.143(15) 0.098(14) 0.050(11) 0.075(12) C54 0.167(15) 0.159(14) 0.141(14) 0.102(11) 0.096(12) 0.113(12) C45' 0.069(17) 0.071(15) 0.030(11) 0.029(11) 0.030(10) 0.017(11) C46' 0.049(10) 0.081(14) 0.059(12) 0.040(11) 0.027(9) 0.005(8) C47' 0.042(10) 0.102(14) 0.059(13) 0.038(11) 0.019(9) -0.012(9) C48' 0.052(10) 0.055(10) 0.039(9) 0.026(8) 0.029(8) 0.032(8) C49' 0.053(9) 0.091(10) 0.035(8) 0.036(7) 0.035(7) 0.021(6) C50' 0.081(14) 0.136(17) 0.086(14) 0.052(12) 0.016(11) 0.044(12) C51' 0.15(3) 0.14(2) 0.10(2) 0.08(2) 0.05(2) 0.08(2) C52' 0.141(18) 0.088(13) 0.097(15) 0.062(12) 0.023(12) 0.020(11) C53' 0.024(8) 0.141(16) 0.091(13) 0.068(12) 0.010(8) -0.014(8) C54' 0.11(2) 0.24(4) 0.26(5) 0.19(4) 0.14(3) 0.11(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C11 2.039(7) . ? Rh1 C26 2.177(8) . ? Rh1 C28 2.180(13) . ? Rh1 C25 2.196(8) . ? Rh1 C27 2.208(9) . ? Rh1 C29 2.252(7) . ? Rh1 Se1 2.4726(11) . ? Rh1 Se2 2.4754(14) . ? Rh2 C17 2.050(5) . ? Rh2 C38 2.188(6) . ? Rh2 C37 2.193(6) . ? Rh2 C36 2.210(6) . ? Rh2 C35 2.212(6) . ? Rh2 C39 2.218(6) . ? Rh2 Se3 2.4859(13) . ? Rh2 Se4 2.4946(9) . ? Rh3 C23 2.060(8) . ? Rh3 C49' 2.131(4) . ? Rh3 C45' 2.133(4) . ? Rh3 C47 2.217(4) . ? Rh3 C48' 2.250(4) . ? Rh3 C48 2.253(4) . ? Rh3 C46' 2.253(5) . ? Rh3 C46 2.254(4) . ? Rh3 C49 2.311(5) . ? Rh3 C45 2.311(4) . ? Rh3 C47' 2.323(5) . ? Rh3 Se5 2.4784(13) . ? Se1 C1 1.941(6) . ? Se2 C2 1.938(7) . ? Se3 C3 1.930(6) . ? Se4 C4 1.935(6) . ? Se5 C5 1.933(7) . ? Se6 C6 1.917(7) . ? N1 C19 1.463(7) . ? N1 C13 1.464(7) . ? N1 C7 1.480(7) . ? N2 C11 1.370(8) . ? N2 C9 1.376(8) . ? N2 C8 1.478(7) . ? N3 C11 1.359(8) . ? N3 C10 1.371(9) . ? N3 C12 1.481(9) . ? N4 C17 1.362(6) . ? N4 C15 1.377(7) . ? N4 C14 1.470(7) . ? N5 C17 1.353(7) . ? N5 C16 1.365(7) . ? N5 C18 1.454(7) . ? N6 C23 1.370(8) . ? N6 C21 1.373(8) . ? N6 C20 1.460(7) . ? N7 C23 1.343(8) . ? N7 C22 1.366(10) . ? N7 C24 1.490(9) . ? B1 C2 1.705(10) . ? B1 C1 1.725(10) . ? B1 B7 1.762(12) . ? B1 B2 1.765(12) . ? B1 B6 1.777(11) . ? B2 C1 1.690(10) . ? B2 B8 1.741(13) . ? B2 B7 1.751(12) . ? B2 B3 1.770(12) . ? B3 C1 1.674(10) . ? B3 B4 1.755(12) . ? B3 B9 1.779(12) . ? B3 B8 1.791(13) . ? B4 C1 1.735(10) . ? B4 B5 1.747(12) . ? B4 C2 1.749(11) . ? B4 B9 1.750(13) . ? B5 C2 1.713(10) . ? B5 B9 1.714(14) . ? B5 B10 1.722(14) . ? B5 B6 1.791(12) . ? B6 C2 1.690(10) . ? B6 B10 1.744(14) . ? B6 B7 1.783(13) . ? B7 B8 1.734(14) . ? B7 B10 1.783(14) . ? B8 B9 1.795(15) . ? B8 B10 1.805(14) . ? B9 B10 1.746(15) . ? B11 C3 1.696(10) . ? B11 C4 1.705(9) . ? B11 B16 1.759(11) . ? B11 B17 1.772(11) . ? B11 B12 1.773(11) . ? B12 C3 1.687(10) . ? B12 B18 1.731(13) . ? B12 B13 1.747(14) . ? B12 B17 1.786(12) . ? B13 C3 1.706(10) . ? B13 B14 1.750(13) . ? B13 B19 1.751(13) . ? B13 B18 1.763(14) . ? B14 C4 1.737(11) . ? B14 B15 1.747(13) . ? B14 B19 1.750(14) . ? B14 C3 1.753(10) . ? B15 C4 1.699(10) . ? B15 B20 1.732(13) . ? B15 B19 1.736(13) . ? B15 B16 1.757(13) . ? B16 C4 1.711(10) . ? B16 B20 1.760(12) . ? B16 B17 1.765(12) . ? B17 B18 1.766(15) . ? B17 B20 1.788(14) . ? B18 B19 1.761(15) . ? B18 B20 1.776(13) . ? B19 B20 1.727(15) . ? B21 C5 1.699(11) . ? B21 C6 1.706(11) . ? B21 B27 1.747(13) . ? B21 B26 1.755(13) . ? B21 B22 1.755(12) . ? B22 C5 1.692(11) . ? B22 B28 1.758(13) . ? B22 B23 1.762(12) . ? B22 B27 1.781(14) . ? B23 C5 1.707(11) . ? B23 B28 1.747(15) . ? B23 B29 1.789(15) . ? B23 B24 1.792(12) . ? B24 C6 1.704(12) . ? B24 C5 1.731(10) . ? B24 B25 1.745(14) . ? B24 B29 1.781(12) . ? B25 C6 1.704(11) . ? B25 B29 1.740(15) . ? B25 B30 1.778(13) . ? B25 B26 1.807(16) . ? B26 C6 1.730(12) . ? B26 B27 1.762(14) . ? B26 B30 1.797(15) . ? B27 B28 1.766(16) . ? B27 B30 1.775(15) . ? B28 B29 1.749(15) . ? B28 B30 1.784(17) . ? B29 B30 1.738(17) . ? C1 C2 1.647(9) . ? C3 C4 1.655(8) . ? C5 C6 1.645(9) . ? C7 C8 1.528(8) . ? C9 C10 1.338(10) . ? C13 C14 1.512(7) . ? C15 C16 1.314(8) . ? C19 C20 1.511(7) . ? C21 C22 1.330(10) . ? C25 C29 1.422(12) . ? C25 C26 1.474(13) . ? C25 C30 1.493(13) . ? C26 C27 1.406(16) . ? C26 C31 1.503(14) . ? C27 C28 1.357(17) . ? C27 C32 1.529(15) . ? C28 C29 1.343(14) . ? C28 C33 1.562(18) . ? C29 C34 1.517(12) . ? C35 C39 1.400(8) . ? C35 C36 1.428(9) . ? C35 C40 1.488(10) . ? C36 C37 1.395(9) . ? C36 C41 1.503(9) . ? C37 C38 1.431(9) . ? C37 C42 1.516(9) . ? C38 C39 1.424(9) . ? C38 C43 1.503(9) . ? C39 C44 1.494(9) . ? C45 C46 1.429(3) . ? C45 C49 1.429(2) . ? C45 C50 1.519(3) . ? C46 C47 1.429(3) . ? C46 C51 1.519(3) . ? C47 C48 1.429(2) . ? C47 C52 1.519(3) . ? C48 C49 1.429(3) . ? C48 C53 1.519(3) . ? C49 C54 1.519(3) . ? C45' C46' 1.410(2) . ? C45' C49' 1.410(2) . ? C45' C50' 1.499(3) . ? C46' C47' 1.410(3) . ? C46' C51' 1.498(3) . ? C47' C48' 1.410(2) . ? C47' C52' 1.499(3) . ? C48' C49' 1.410(3) . ? C48' C53' 1.498(3) . ? C49' C54' 1.498(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 C11 Rh1 C26 93.7(3) . . ? C11 Rh1 C28 152.9(5) . . ? C26 Rh1 C28 62.5(5) . . ? C11 Rh1 C25 107.6(3) . . ? C26 Rh1 C25 39.4(4) . . ? C28 Rh1 C25 63.1(4) . . ? C11 Rh1 C27 117.0(5) . . ? C26 Rh1 C27 37.4(4) . . ? C28 Rh1 C27 36.0(5) . . ? C25 Rh1 C27 63.2(4) . . ? C11 Rh1 C29 144.7(3) . . ? C26 Rh1 C29 61.4(3) . . ? C28 Rh1 C29 35.2(4) . . ? C25 Rh1 C29 37.3(3) . . ? C27 Rh1 C29 58.8(4) . . ? C11 Rh1 Se1 95.59(17) . . ? C26 Rh1 Se1 128.2(4) . . ? C28 Rh1 Se1 90.3(3) . . ? C25 Rh1 Se1 153.3(3) . . ? C27 Rh1 Se1 94.8(4) . . ? C29 Rh1 Se1 119.3(3) . . ? C11 Rh1 Se2 94.87(18) . . ? C26 Rh1 Se2 140.0(4) . . ? C28 Rh1 Se2 111.6(5) . . ? C25 Rh1 Se2 101.1(2) . . ? C27 Rh1 Se2 147.2(5) . . ? C29 Rh1 Se2 90.8(2) . . ? Se1 Rh1 Se2 89.67(4) . . ? C17 Rh2 C38 99.1(2) . . ? C17 Rh2 C37 95.9(2) . . ? C38 Rh2 C37 38.1(2) . . ? C17 Rh2 C36 125.0(2) . . ? C38 Rh2 C36 62.8(2) . . ? C37 Rh2 C36 36.9(2) . . ? C17 Rh2 C35 158.2(2) . . ? C38 Rh2 C35 62.6(2) . . ? C37 Rh2 C35 62.5(3) . . ? C36 Rh2 C35 37.7(2) . . ? C17 Rh2 C39 132.6(2) . . ? C38 Rh2 C39 37.7(2) . . ? C37 Rh2 C39 62.8(2) . . ? C36 Rh2 C39 62.3(2) . . ? C35 Rh2 C39 36.9(2) . . ? C17 Rh2 Se3 95.30(15) . . ? C38 Rh2 Se3 113.49(18) . . ? C37 Rh2 Se3 150.97(17) . . ? C36 Rh2 Se3 139.7(2) . . ? C35 Rh2 Se3 102.8(2) . . ? C39 Rh2 Se3 90.19(18) . . ? C17 Rh2 Se4 96.23(15) . . ? C38 Rh2 Se4 152.41(15) . . ? C37 Rh2 Se4 117.57(18) . . ? C36 Rh2 Se4 89.62(18) . . ? C35 Rh2 Se4 96.54(17) . . ? C39 Rh2 Se4 131.07(18) . . ? Se3 Rh2 Se4 87.61(4) . . ? C23 Rh3 C49' 99.8(2) . . ? C23 Rh3 C45' 128.3(2) . . ? C49' Rh3 C45' 38.62(9) . . ? C23 Rh3 C47 122.8(3) . . ? C49' Rh3 C47 50.35(10) . . ? C45' Rh3 C47 61.59(13) . . ? C23 Rh3 C48' 105.3(3) . . ? C49' Rh3 C48' 37.42(8) . . ? C45' Rh3 C48' 62.66(13) . . ? C47 Rh3 C48' 20.1 . . ? C23 Rh3 C48 94.5(3) . . ? C49' Rh3 C48 23.22(6) . . ? C45' Rh3 C48 57.86(12) . . ? C47 Rh3 C48 37.28(8) . . ? C48' Rh3 C48 18.4 . . ? C23 Rh3 C46' 162.4(2) . . ? C49' Rh3 C46' 62.63(12) . . ? C45' Rh3 C46' 37.37(8) . . ? C47 Rh3 C46' 46.35(10) . . ? C48' Rh3 C46' 60.86(12) . . ? C48 Rh3 C46' 69.14(13) . . ? C23 Rh3 C46 156.2(2) . . ? C49' Rh3 C46 58.22(11) . . ? C45' Rh3 C46 39.54(9) . . ? C47 Rh3 C46 37.27(8) . . ? C48' Rh3 C46 52.18(11) . . ? C48 Rh3 C46 61.74(12) . . ? C46' Rh3 C46 9.1 . . ? C23 Rh3 C49 100.1(2) . . ? C49' Rh3 C49 13.4 . . ? C45' Rh3 C49 31.49(7) . . ? C47 Rh3 C49 61.37(12) . . ? C48' Rh3 C49 50.43(11) . . ? C48 Rh3 C49 36.46(9) . . ? C46' Rh3 C49 63.03(12) . . ? C46 Rh3 C49 60.84(11) . . ? C23 Rh3 C45 132.7(2) . . ? C49' Rh3 C45 42.56(9) . . ? C45' Rh3 C45 4.6 . . ? C47 Rh3 C45 61.36(12) . . ? C48' Rh3 C45 64.22(12) . . ? C48 Rh3 C45 60.85(12) . . ? C46' Rh3 C45 33.51(7) . . ? C46 Rh3 C45 36.45(8) . . ? C49 Rh3 C45 36.01(8) . . ? C23 Rh3 C47' 136.9(3) . . ? C49' Rh3 C47' 61.45(12) . . ? C45' Rh3 C47' 61.41(13) . . ? C47 Rh3 C47' 15.9 . . ? C48' Rh3 C47' 35.87(8) . . ? C48 Rh3 C47' 52.30(11) . . ? C46' Rh3 C47' 35.84(9) . . ? C46 Rh3 C47' 27.44(7) . . ? C49 Rh3 C47' 70.29(13) . . ? C45 Rh3 C47' 59.76(12) . . ? C23 Rh3 Se5 94.58(18) . . ? C49' Rh3 Se5 142.8(2) . . ? C45' Rh3 Se5 136.78(15) . . ? C47 Rh3 Se5 93.2(2) . . ? C48' Rh3 Se5 105.6(3) . . ? C48 Rh3 Se5 122.1(3) . . ? C46' Rh3 Se5 99.59(13) . . ? C46 Rh3 Se5 98.93(13) . . ? C49 Rh3 Se5 154.54(18) . . ? C45 Rh3 Se5 132.56(14) . . ? C47' Rh3 Se5 84.79(16) . . ? C1 Se1 Rh1 105.5(2) . . ? C2 Se2 Rh1 105.29(18) . . ? C3 Se3 Rh2 105.51(19) . . ? C4 Se4 Rh2 105.05(17) . . ? C5 Se5 Rh3 105.6(2) . . ? C6 Se6 Rh3 106.0(2) . . ? C19 N1 C13 111.0(4) . . ? C19 N1 C7 111.0(4) . . ? C13 N1 C7 112.2(4) . . ? C11 N2 C9 113.0(5) . . ? C11 N2 C8 127.7(5) . . ? C9 N2 C8 119.2(5) . . ? C11 N3 C10 111.2(6) . . ? C11 N3 C12 127.2(7) . . ? C10 N3 C12 121.6(7) . . ? C17 N4 C15 111.2(5) . . ? C17 N4 C14 126.7(5) . . ? C15 N4 C14 122.1(5) . . ? C17 N5 C16 110.5(5) . . ? C17 N5 C18 127.2(5) . . ? C16 N5 C18 122.3(5) . . ? C23 N6 C21 110.4(6) . . ? C23 N6 C20 127.3(6) . . ? C21 N6 C20 122.0(6) . . ? C23 N7 C22 111.3(6) . . ? C23 N7 C24 126.3(7) . . ? C22 N7 C24 122.3(7) . . ? C2 B1 C1 57.4(4) . . ? C2 B1 B7 104.2(6) . . ? C1 B1 B7 103.7(6) . . ? C2 B1 B2 104.2(6) . . ? C1 B1 B2 57.9(4) . . ? B7 B1 B2 59.5(5) . . ? C2 B1 B6 58.0(4) . . ? C1 B1 B6 104.2(5) . . ? B7 B1 B6 60.5(5) . . ? B2 B1 B6 107.8(6) . . ? C1 B2 B8 105.7(6) . . ? C1 B2 B7 105.6(6) . . ? B8 B2 B7 59.6(5) . . ? C1 B2 B1 59.8(4) . . ? B8 B2 B1 108.5(6) . . ? B7 B2 B1 60.1(5) . . ? C1 B2 B3 57.8(4) . . ? B8 B2 B3 61.3(5) . . ? B7 B2 B3 108.4(6) . . ? B1 B2 B3 108.4(6) . . ? C1 B3 B4 60.7(4) . . ? C1 B3 B2 58.7(4) . . ? B4 B3 B2 109.5(6) . . ? C1 B3 B9 105.0(6) . . ? B4 B3 B9 59.4(5) . . ? B2 B3 B9 107.0(6) . . ? C1 B3 B8 104.1(6) . . ? B4 B3 B8 108.6(6) . . ? B2 B3 B8 58.5(5) . . ? B9 B3 B8 60.4(6) . . ? C1 B4 B5 104.0(5) . . ? C1 B4 C2 56.4(4) . . ? B5 B4 C2 58.7(4) . . ? C1 B4 B9 103.7(6) . . ? B5 B4 B9 58.7(5) . . ? C2 B4 B9 103.1(6) . . ? C1 B4 B3 57.3(4) . . ? B5 B4 B3 107.6(7) . . ? C2 B4 B3 103.0(5) . . ? B9 B4 B3 61.0(5) . . ? C2 B5 B9 106.2(6) . . ? C2 B5 B10 104.2(6) . . ? B9 B5 B10 61.1(6) . . ? C2 B5 B4 60.7(4) . . ? B9 B5 B4 60.8(5) . . ? B10 B5 B4 110.1(7) . . ? C2 B5 B6 57.6(4) . . ? B9 B5 B6 108.7(7) . . ? B10 B5 B6 59.5(6) . . ? B4 B5 B6 109.5(6) . . ? C2 B6 B10 104.3(6) . . ? C2 B6 B1 58.9(4) . . ? B10 B6 B1 108.2(7) . . ? C2 B6 B7 104.0(6) . . ? B10 B6 B7 60.7(6) . . ? B1 B6 B7 59.3(5) . . ? C2 B6 B5 58.9(4) . . ? B10 B6 B5 58.3(5) . . ? B1 B6 B5 107.6(6) . . ? B7 B6 B5 106.4(7) . . ? B8 B7 B2 59.9(5) . . ? B8 B7 B1 109.0(6) . . ? B2 B7 B1 60.3(5) . . ? B8 B7 B10 61.7(6) . . ? B2 B7 B10 108.3(7) . . ? B1 B7 B10 107.2(6) . . ? B8 B7 B6 109.0(7) . . ? B2 B7 B6 108.2(6) . . ? B1 B7 B6 60.2(5) . . ? B10 B7 B6 58.5(5) . . ? B7 B8 B2 60.5(5) . . ? B7 B8 B3 108.2(6) . . ? B2 B8 B3 60.1(5) . . ? B7 B8 B9 107.3(7) . . ? B2 B8 B9 107.6(7) . . ? B3 B8 B9 59.5(5) . . ? B7 B8 B10 60.4(6) . . ? B2 B8 B10 107.7(7) . . ? B3 B8 B10 105.8(7) . . ? B9 B8 B10 58.0(6) . . ? B5 B9 B10 59.7(6) . . ? B5 B9 B4 60.5(5) . . ? B10 B9 B4 108.8(7) . . ? B5 B9 B3 107.9(6) . . ? B10 B9 B3 108.9(7) . . ? B4 B9 B3 59.6(5) . . ? B5 B9 B8 108.7(7) . . ? B10 B9 B8 61.2(6) . . ? B4 B9 B8 108.6(6) . . ? B3 B9 B8 60.1(5) . . ? B5 B10 B6 62.2(5) . . ? B5 B10 B9 59.2(6) . . ? B6 B10 B9 109.4(7) . . ? B5 B10 B7 109.5(6) . . ? B6 B10 B7 60.8(5) . . ? B9 B10 B7 107.4(7) . . ? B5 B10 B8 107.9(7) . . ? B6 B10 B8 107.6(7) . . ? B9 B10 B8 60.7(6) . . ? B7 B10 B8 57.8(6) . . ? C3 B11 C4 58.2(4) . . ? C3 B11 B16 105.9(6) . . ? C4 B11 B16 59.2(4) . . ? C3 B11 B17 106.1(6) . . ? C4 B11 B17 106.0(6) . . ? B16 B11 B17 60.0(5) . . ? C3 B11 B12 58.2(4) . . ? C4 B11 B12 104.9(6) . . ? B16 B11 B12 107.7(6) . . ? B17 B11 B12 60.5(5) . . ? C3 B12 B18 106.9(7) . . ? C3 B12 B13 59.5(5) . . ? B18 B12 B13 60.9(6) . . ? C3 B12 B11 58.6(4) . . ? B18 B12 B11 108.1(6) . . ? B13 B12 B11 108.0(6) . . ? C3 B12 B17 105.8(6) . . ? B18 B12 B17 60.3(5) . . ? B13 B12 B17 108.8(7) . . ? B11 B12 B17 59.7(5) . . ? C3 B13 B12 58.5(4) . . ? C3 B13 B14 61.0(4) . . ? B12 B13 B14 109.6(6) . . ? C3 B13 B19 106.0(6) . . ? B12 B13 B19 107.5(7) . . ? B14 B13 B19 60.0(6) . . ? C3 B13 B18 104.7(7) . . ? B12 B13 B18 59.1(5) . . ? B14 B13 B18 108.8(7) . . ? B19 B13 B18 60.2(6) . . ? C4 B14 B15 58.4(5) . . ? C4 B14 B19 104.2(7) . . ? B15 B14 B19 59.5(5) . . ? C4 B14 B13 104.1(6) . . ? B15 B14 B13 107.2(7) . . ? B19 B14 B13 60.0(5) . . ? C4 B14 C3 56.6(4) . . ? B15 B14 C3 103.5(6) . . ? B19 B14 C3 104.0(6) . . ? B13 B14 C3 58.3(5) . . ? C4 B15 B20 106.7(6) . . ? C4 B15 B19 106.5(6) . . ? B20 B15 B19 59.8(6) . . ? C4 B15 B14 60.5(4) . . ? B20 B15 B14 109.3(7) . . ? B19 B15 B14 60.3(5) . . ? C4 B15 B16 59.3(4) . . ? B20 B15 B16 60.6(5) . . ? B19 B15 B16 108.4(7) . . ? B14 B15 B16 110.1(6) . . ? C4 B16 B15 58.6(4) . . ? C4 B16 B11 58.9(4) . . ? B15 B16 B11 107.3(6) . . ? C4 B16 B20 104.9(6) . . ? B15 B16 B20 59.0(5) . . ? B11 B16 B20 108.3(6) . . ? C4 B16 B17 106.1(6) . . ? B15 B16 B17 108.1(7) . . ? B11 B16 B17 60.4(5) . . ? B20 B16 B17 61.0(5) . . ? B16 B17 B18 107.3(7) . . ? B16 B17 B11 59.7(4) . . ? B18 B17 B11 106.6(6) . . ? B16 B17 B12 106.8(6) . . ? B18 B17 B12 58.3(5) . . ? B11 B17 B12 59.8(4) . . ? B16 B17 B20 59.4(5) . . ? B18 B17 B20 60.0(6) . . ? B11 B17 B20 106.5(6) . . ? B12 B17 B20 105.8(7) . . ? B12 B18 B19 107.7(7) . . ? B12 B18 B13 60.0(5) . . ? B19 B18 B13 59.6(6) . . ? B12 B18 B17 61.4(6) . . ? B19 B18 B17 107.8(7) . . ? B13 B18 B17 109.0(7) . . ? B12 B18 B20 108.8(7) . . ? B19 B18 B20 58.5(6) . . ? B13 B18 B20 106.7(7) . . ? B17 B18 B20 60.6(6) . . ? B20 B19 B15 60.0(5) . . ? B20 B19 B14 109.4(7) . . ? B15 B19 B14 60.1(5) . . ? B20 B19 B13 109.4(7) . . ? B15 B19 B13 107.6(6) . . ? B14 B19 B13 60.0(5) . . ? B20 B19 B18 61.2(6) . . ? B15 B19 B18 108.4(7) . . ? B14 B19 B18 108.9(6) . . ? B13 B19 B18 60.3(6) . . ? B19 B20 B15 60.3(6) . . ? B19 B20 B16 108.6(7) . . ? B15 B20 B16 60.4(5) . . ? B19 B20 B18 60.3(6) . . ? B15 B20 B18 107.9(7) . . ? B16 B20 B18 107.1(6) . . ? B19 B20 B17 108.4(6) . . ? B15 B20 B17 108.1(6) . . ? B16 B20 B17 59.6(5) . . ? B18 B20 B17 59.4(5) . . ? C5 B21 C6 57.8(4) . . ? C5 B21 B27 106.0(7) . . ? C6 B21 B27 105.9(6) . . ? C5 B21 B26 107.1(7) . . ? C6 B21 B26 60.0(5) . . ? B27 B21 B26 60.4(6) . . ? C5 B21 B22 58.6(5) . . ? C6 B21 B22 105.6(6) . . ? B27 B21 B22 61.1(6) . . ? B26 B21 B22 110.1(7) . . ? C5 B22 B21 59.0(5) . . ? C5 B22 B28 104.7(6) . . ? B21 B22 B28 107.0(7) . . ? C5 B22 B23 59.2(5) . . ? B21 B22 B23 108.1(6) . . ? B28 B22 B23 59.5(6) . . ? C5 B22 B27 104.8(6) . . ? B21 B22 B27 59.2(5) . . ? B28 B22 B27 59.9(6) . . ? B23 B22 B27 107.7(7) . . ? C5 B23 B28 104.6(7) . . ? C5 B23 B22 58.3(5) . . ? B28 B23 B22 60.1(6) . . ? C5 B23 B29 104.3(7) . . ? B28 B23 B29 59.3(6) . . ? B22 B23 B29 107.1(8) . . ? C5 B23 B24 59.2(4) . . ? B28 B23 B24 107.5(8) . . ? B22 B23 B24 108.0(7) . . ? B29 B23 B24 59.6(5) . . ? C6 B24 C5 57.2(4) . . ? C6 B24 B25 59.2(5) . . ? C5 B24 B25 104.9(7) . . ? C6 B24 B29 104.0(7) . . ? C5 B24 B29 103.7(6) . . ? B25 B24 B29 59.1(6) . . ? C6 B24 B23 104.3(6) . . ? C5 B24 B23 57.9(4) . . ? B25 B24 B23 107.7(7) . . ? B29 B24 B23 60.1(5) . . ? C6 B25 B29 105.8(7) . . ? C6 B25 B24 59.2(5) . . ? B29 B25 B24 61.5(6) . . ? C6 B25 B30 105.5(7) . . ? B29 B25 B30 59.2(6) . . ? B24 B25 B30 109.3(7) . . ? C6 B25 B26 59.0(5) . . ? B29 B25 B26 107.6(7) . . ? B24 B25 B26 108.9(6) . . ? B30 B25 B26 60.1(6) . . ? C6 B26 B21 58.6(5) . . ? C6 B26 B27 104.2(7) . . ? B21 B26 B27 59.6(5) . . ? C6 B26 B30 103.6(8) . . ? B21 B26 B30 107.0(8) . . ? B27 B26 B30 59.8(6) . . ? C6 B26 B25 57.5(5) . . ? B21 B26 B25 106.1(7) . . ? B27 B26 B25 106.4(8) . . ? B30 B26 B25 59.1(6) . . ? B21 B27 B26 60.0(5) . . ? B21 B27 B28 107.0(7) . . ? B26 B27 B28 109.1(8) . . ? B21 B27 B30 108.3(7) . . ? B26 B27 B30 61.1(6) . . ? B28 B27 B30 60.5(7) . . ? B21 B27 B22 59.6(5) . . ? B26 B27 B22 108.6(7) . . ? B28 B27 B22 59.4(6) . . ? B30 B27 B22 108.5(8) . . ? B23 B28 B29 61.6(6) . . ? B23 B28 B22 60.3(5) . . ? B29 B28 B22 109.1(7) . . ? B23 B28 B27 109.0(7) . . ? B29 B28 B27 107.3(8) . . ? B22 B28 B27 60.7(6) . . ? B23 B28 B30 109.2(7) . . ? B29 B28 B30 58.9(6) . . ? B22 B28 B30 109.1(7) . . ? B27 B28 B30 60.0(7) . . ? B30 B29 B25 61.5(7) . . ? B30 B29 B28 61.6(7) . . ? B25 B29 B28 109.6(9) . . ? B30 B29 B24 109.5(8) . . ? B25 B29 B24 59.4(5) . . ? B28 B29 B24 108.0(7) . . ? B30 B29 B23 109.4(8) . . ? B25 B29 B23 108.1(6) . . ? B28 B29 B23 59.2(6) . . ? B24 B29 B23 60.3(5) . . ? B29 B30 B27 107.3(8) . . ? B29 B30 B25 59.3(6) . . ? B27 B30 B25 107.1(7) . . ? B29 B30 B28 59.5(7) . . ? B27 B30 B28 59.5(6) . . ? B25 B30 B28 106.3(8) . . ? B29 B30 B26 108.1(7) . . ? B27 B30 B26 59.1(6) . . ? B25 B30 B26 60.7(6) . . ? B28 B30 B26 106.8(7) . . ? C2 C1 B3 111.3(5) . . ? C2 C1 B2 110.3(5) . . ? B3 C1 B2 63.5(5) . . ? C2 C1 B1 60.7(4) . . ? B3 C1 B1 115.0(6) . . ? B2 C1 B1 62.2(4) . . ? C2 C1 B4 62.2(4) . . ? B3 C1 B4 61.9(5) . . ? B2 C1 B4 114.3(6) . . ? B1 C1 B4 114.6(5) . . ? C2 C1 Se1 118.1(4) . . ? B3 C1 Se1 120.2(5) . . ? B2 C1 Se1 121.7(5) . . ? B1 C1 Se1 117.4(4) . . ? B4 C1 Se1 115.8(4) . . ? C1 C2 B6 111.9(5) . . ? C1 C2 B1 61.9(4) . . ? B6 C2 B1 63.1(4) . . ? C1 C2 B5 109.4(5) . . ? B6 C2 B5 63.5(5) . . ? B1 C2 B5 114.8(6) . . ? C1 C2 B4 61.4(4) . . ? B6 C2 B4 114.3(6) . . ? B1 C2 B4 114.9(6) . . ? B5 C2 B4 60.6(5) . . ? C1 C2 Se2 118.6(4) . . ? B6 C2 Se2 120.8(5) . . ? B1 C2 Se2 117.6(5) . . ? B5 C2 Se2 120.6(5) . . ? B4 C2 Se2 115.8(5) . . ? C4 C3 B12 111.2(5) . . ? C4 C3 B11 61.2(4) . . ? B12 C3 B11 63.2(4) . . ? C4 C3 B13 109.8(5) . . ? B12 C3 B13 62.0(5) . . ? B11 C3 B13 113.6(5) . . ? C4 C3 B14 61.2(4) . . ? B12 C3 B14 112.2(6) . . ? B11 C3 B14 113.2(5) . . ? B13 C3 B14 60.8(5) . . ? C4 C3 Se3 117.3(4) . . ? B12 C3 Se3 123.5(4) . . ? B11 C3 Se3 119.1(4) . . ? B13 C3 Se3 121.0(5) . . ? B14 C3 Se3 115.4(4) . . ? C3 C4 B15 110.0(5) . . ? C3 C4 B11 60.6(4) . . ? B15 C4 B11 112.6(5) . . ? C3 C4 B16 110.1(5) . . ? B15 C4 B16 62.0(5) . . ? B11 C4 B16 62.0(4) . . ? C3 C4 B14 62.2(4) . . ? B15 C4 B14 61.1(5) . . ? B11 C4 B14 113.5(5) . . ? B16 C4 B14 112.7(5) . . ? C3 C4 Se4 118.0(4) . . ? B15 C4 Se4 121.9(4) . . ? B11 C4 Se4 118.4(4) . . ? B16 C4 Se4 122.5(5) . . ? B14 C4 Se4 116.5(5) . . ? C6 C5 B22 111.5(6) . . ? C6 C5 B21 61.3(5) . . ? B22 C5 B21 62.4(5) . . ? C6 C5 B23 110.9(6) . . ? B22 C5 B23 62.4(5) . . ? B21 C5 B23 113.4(6) . . ? C6 C5 B24 60.6(5) . . ? B22 C5 B24 114.3(6) . . ? B21 C5 B24 113.0(6) . . ? B23 C5 B24 62.8(5) . . ? C6 C5 Se5 118.5(4) . . ? B22 C5 Se5 120.5(5) . . ? B21 C5 Se5 118.1(5) . . ? B23 C5 Se5 120.5(6) . . ? B24 C5 Se5 117.1(5) . . ? C5 C6 B25 110.7(6) . . ? C5 C6 B24 62.2(4) . . ? B25 C6 B24 61.6(6) . . ? C5 C6 B21 60.9(4) . . ? B25 C6 B21 113.2(6) . . ? B24 C6 B21 114.0(6) . . ? C5 C6 B26 110.7(6) . . ? B25 C6 B26 63.5(6) . . ? B24 C6 B26 114.7(6) . . ? B21 C6 B26 61.4(5) . . ? C5 C6 Se6 118.2(4) . . ? B25 C6 Se6 121.3(5) . . ? B24 C6 Se6 116.8(5) . . ? B21 C6 Se6 117.7(5) . . ? B26 C6 Se6 120.6(6) . . ? N1 C7 C8 109.6(4) . . ? N2 C8 C7 111.2(4) . . ? C10 C9 N2 104.8(7) . . ? C9 C10 N3 108.6(6) . . ? N3 C11 N2 102.4(6) . . ? N3 C11 Rh1 128.2(5) . . ? N2 C11 Rh1 128.5(4) . . ? N1 C13 C14 110.3(4) . . ? N4 C14 C13 112.2(4) . . ? C16 C15 N4 106.0(5) . . ? C15 C16 N5 108.7(6) . . ? N5 C17 N4 103.5(5) . . ? N5 C17 Rh2 127.5(4) . . ? N4 C17 Rh2 128.7(4) . . ? N1 C19 C20 115.0(5) . . ? N6 C20 C19 113.7(5) . . ? C22 C21 N6 106.9(7) . . ? C21 C22 N7 107.4(7) . . ? N7 C23 N6 103.9(6) . . ? N7 C23 Rh3 127.8(5) . . ? N6 C23 Rh3 128.1(5) . . ? C29 C25 C26 102.8(9) . . ? C29 C25 C30 128.1(9) . . ? C26 C25 C30 128.0(11) . . ? C29 C25 Rh1 73.5(5) . . ? C26 C25 Rh1 69.6(5) . . ? C30 C25 Rh1 129.3(6) . . ? C27 C26 C25 106.5(9) . . ? C27 C26 C31 129.4(15) . . ? C25 C26 C31 123.8(14) . . ? C27 C26 Rh1 72.5(6) . . ? C25 C26 Rh1 71.0(4) . . ? C31 C26 Rh1 125.7(7) . . ? C28 C27 C26 109.7(11) . . ? C28 C27 C32 128.5(18) . . ? C26 C27 C32 121.7(18) . . ? C28 C27 Rh1 70.9(7) . . ? C26 C27 Rh1 70.1(5) . . ? C32 C27 Rh1 125.6(7) . . ? C29 C28 C27 108.4(12) . . ? C29 C28 C33 123.0(16) . . ? C27 C28 C33 126.6(16) . . ? C29 C28 Rh1 75.3(7) . . ? C27 C28 Rh1 73.1(8) . . ? C33 C28 Rh1 130.6(9) . . ? C28 C29 C25 111.7(10) . . ? C28 C29 C34 125.5(13) . . ? C25 C29 C34 122.7(11) . . ? C28 C29 Rh1 69.5(7) . . ? C25 C29 Rh1 69.2(4) . . ? C34 C29 Rh1 126.4(7) . . ? C39 C35 C36 108.3(6) . . ? C39 C35 C40 126.2(7) . . ? C36 C35 C40 125.5(6) . . ? C39 C35 Rh2 71.8(3) . . ? C36 C35 Rh2 71.1(3) . . ? C40 C35 Rh2 125.3(5) . . ? C37 C36 C35 108.0(6) . . ? C37 C36 C41 126.0(7) . . ? C35 C36 C41 125.9(6) . . ? C37 C36 Rh2 70.9(3) . . ? C35 C36 Rh2 71.2(3) . . ? C41 C36 Rh2 126.2(4) . . ? C36 C37 C38 108.4(7) . . ? C36 C37 C42 128.1(6) . . ? C38 C37 C42 123.2(7) . . ? C36 C37 Rh2 72.2(4) . . ? C38 C37 Rh2 70.7(4) . . ? C42 C37 Rh2 127.3(4) . . ? C39 C38 C37 107.2(6) . . ? C39 C38 C43 127.9(6) . . ? C37 C38 C43 124.0(7) . . ? C39 C38 Rh2 72.3(4) . . ? C37 C38 Rh2 71.1(3) . . ? C43 C38 Rh2 130.3(4) . . ? C35 C39 C38 108.2(6) . . ? C35 C39 C44 126.9(7) . . ? C38 C39 C44 124.8(6) . . ? C35 C39 Rh2 71.3(3) . . ? C38 C39 Rh2 70.0(3) . . ? C44 C39 Rh2 126.9(5) . . ? C46 C45 C49 108.0 . . ? C46 C45 C50 126.0 . . ? C49 C45 C50 126.0 . . ? C46 C45 Rh3 69.57(18) . . ? C49 C45 Rh3 71.99(17) . . ? C50 C45 Rh3 124.05(14) . . ? C45 C46 C47 108.0 . . ? C45 C46 C51 126.0 . . ? C47 C46 C51 126.0 . . ? C45 C46 Rh3 73.98(18) . . ? C47 C46 Rh3 69.97(15) . . ? C51 C46 Rh3 121.74(16) . . ? C46 C47 C48 108.0 . . ? C46 C47 C52 126.0 . . ? C48 C47 C52 126.0 . . ? C46 C47 Rh3 72.76(16) . . ? C48 C47 Rh3 72.74(18) . . ? C52 C47 Rh3 120.29(16) . . ? C49 C48 C47 108.0 . . ? C49 C48 C53 126.0 . . ? C47 C48 C53 126.0 . . ? C49 C48 Rh3 73.98(17) . . ? C47 C48 Rh3 69.97(18) . . ? C53 C48 Rh3 121.74(15) . . ? C45 C49 C48 108.0 . . ? C45 C49 C54 126.0 . . ? C48 C49 C54 126.0 . . ? C45 C49 Rh3 72.00(16) . . ? C48 C49 Rh3 69.56(15) . . ? C54 C49 Rh3 124.03(16) . . ? C46' C45' C49' 108.0 . . ? C46' C45' C50' 126.0 . . ? C49' C45' C50' 126.0 . . ? C46' C45' Rh3 76.0(2) . . ? C49' C45' Rh3 70.59(17) . . ? C50' C45' Rh3 119.27(16) . . ? C47' C46' C45' 108.0 . . ? C47' C46' C51' 126.0 . . ? C45' C46' C51' 126.0 . . ? C47' C46' Rh3 74.75(16) . . ? C45' C46' Rh3 66.68(18) . . ? C51' C46' Rh3 124.10(15) . . ? C46' C47' C48' 108.0 . . ? C46' C47' C52' 126.0 . . ? C48' C47' C52' 126.0 . . ? C46' C47' Rh3 69.40(15) . . ? C48' C47' Rh3 69.25(16) . . ? C52' C47' Rh3 126.92(16) . . ? C49' C48' C47' 108.0 . . ? C49' C48' C53' 126.0 . . ? C47' C48' C53' 126.0 . . ? C49' C48' Rh3 66.69(18) . . ? C47' C48' Rh3 74.88(18) . . ? C53' C48' Rh3 123.93(15) . . ? C48' C49' C45' 108.0 . . ? C48' C49' C54' 126.0 . . ? C45' C49' C54' 126.0 . . ? C48' C49' Rh3 75.89(18) . . ? C45' C49' Rh3 70.79(16) . . ? C54' C49' Rh3 119.18(18) . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 27.16 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 1.571 _refine_diff_density_min -0.616 _refine_diff_density_rms 0.117