# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Okrut, Alexander' 'Gazit, Oz' 'De Silva, Namal' 'Nichiporuk, Rita' 'Solovyov, Andrew' 'Katz, Alexander' _publ_contact_author_name 'Dr Alexander Katz' _publ_contact_author_email askatz@berkeley.edu _publ_section_title ; Stabilization of coordinatively unsaturated Ir4 clusters with bulky ligands: A comparative study of chemical and mechanical effects ; # Attachment '- cif_1_100K.cif' data_katz19 _database_code_depnum_ccdc_archive 'CCDC 844364' #TrackingRef '- cif_1_100K.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; katz19 ; _chemical_name_common AO-097 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C77 H85 Ir4 O15 P' _chemical_formula_weight 2050.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.9110(7) _cell_length_b 15.6376(7) _cell_length_c 17.6075(8) _cell_angle_alpha 74.746(2) _cell_angle_beta 69.633(2) _cell_angle_gamma 80.528(2) _cell_volume 3701.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9547 _cell_measurement_theta_min 2.48 _cell_measurement_theta_max 25.34 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.840 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1980 _exptl_absorpt_coefficient_mu 7.254 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4765 _exptl_absorpt_correction_T_max 0.5946 _exptl_absorpt_process_details SADABS _diffrn_refln_scan_width 0.5 _diffrn_refln_scan_rate 5 _space_group.centring_type primitive _space_group.IT_number 2 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'microfocus sealed tube' _diffrn_radiation_monochromator 'QUAZAR multilayer mirrors' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_reflns_number 183671 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_sigmaI/netI 0.0144 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 25.39 _reflns_number_total 13544 _reflns_number_gt 12731 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution SIR-2008 _computing_structure_refinement SHELXL-97 _computing_molecular_graphics ORTEP-32 _computing_publication_material WinGX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+8.0992P] 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 13544 _refine_ls_number_parameters 888 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0187 _refine_ls_R_factor_gt 0.0165 _refine_ls_wR_factor_ref 0.0411 _refine_ls_wR_factor_gt 0.0396 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _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 C1 C 0.0194(2) 0.4697(2) 0.20394(19) 0.0185(6) Uani 1 1 d . . . C2 C -0.0095(2) 0.5080(2) 0.36703(19) 0.0185(6) Uani 1 1 d . . . C3 C -0.0798(2) 0.3402(2) 0.36420(19) 0.0179(6) Uani 1 1 d . . . C4 C 0.3544(2) 0.41030(19) 0.25075(18) 0.0174(6) Uani 1 1 d . . . C5 C 0.2084(2) 0.5545(2) 0.24237(19) 0.0199(7) Uani 1 1 d . . . C6 C 0.2195(2) 0.3976(2) 0.16483(19) 0.0168(6) Uani 1 1 d . . . C7 C 0.0838(2) 0.2402(2) 0.20738(19) 0.0193(6) Uani 1 1 d . . . C8 C 0.2736(2) 0.2086(2) 0.21028(19) 0.0194(7) Uani 1 1 d . . . C9 C 0.1754(2) 0.42393(19) 0.40532(18) 0.0152(6) Uani 1 1 d . . . C10 C 0.0932(2) 0.2039(2) 0.37578(18) 0.0162(6) Uani 1 1 d . . . C11 C 0.0222(2) 0.29773(19) 0.50930(18) 0.0161(6) Uani 1 1 d . . . C12 C 0.3591(2) 0.21334(19) 0.41148(17) 0.0145(6) Uani 1 1 d . . . C13 C 0.4297(2) 0.25745(19) 0.41668(18) 0.0171(6) Uani 1 1 d . . . H13 H 0.4142 0.2924 0.4569 0.021 Uiso 1 1 calc R . . C14 C 0.5232(2) 0.2503(2) 0.3629(2) 0.0226(7) Uani 1 1 d . . . H14 H 0.5716 0.2799 0.3668 0.027 Uiso 1 1 calc R . . C15 C 0.5458(2) 0.2003(2) 0.3039(2) 0.0245(7) Uani 1 1 d . . . H15 H 0.6095 0.1960 0.2670 0.029 Uiso 1 1 calc R . . C16 C 0.4757(2) 0.1563(2) 0.2983(2) 0.0233(7) Uani 1 1 d . . . H16 H 0.4914 0.1220 0.2574 0.028 Uiso 1 1 calc R . . C17 C 0.3834(2) 0.1621(2) 0.35182(19) 0.0189(6) Uani 1 1 d . . . H17 H 0.3358 0.1311 0.3483 0.023 Uiso 1 1 calc R . . C18 C 0.2132(2) 0.10528(19) 0.52918(18) 0.0155(6) Uani 1 1 d . . . C19 C 0.1200(2) 0.0787(2) 0.56240(19) 0.0199(7) Uani 1 1 d . . . H19 H 0.0675 0.1211 0.5578 0.024 Uiso 1 1 calc R . . C20 C 0.1031(2) -0.0089(2) 0.6020(2) 0.0245(7) Uani 1 1 d . . . H20 H 0.0393 -0.0264 0.6240 0.029 Uiso 1 1 calc R . . C21 C 0.1785(3) -0.0711(2) 0.6098(2) 0.0262(7) Uani 1 1 d . . . H21 H 0.1666 -0.1312 0.6366 0.031 Uiso 1 1 calc R . . C22 C 0.2711(2) -0.0458(2) 0.57840(19) 0.0226(7) Uani 1 1 d . . . H22 H 0.3229 -0.0884 0.5844 0.027 Uiso 1 1 calc R . . C23 C 0.2889(2) 0.0420(2) 0.53807(19) 0.0191(6) Uani 1 1 d . . . H23 H 0.3528 0.0590 0.5165 0.023 Uiso 1 1 calc R . . C24 C 0.2297(2) 0.27366(19) 0.56117(18) 0.0150(6) Uani 1 1 d . . . H24A H 0.2553 0.3327 0.5355 0.018 Uiso 1 1 calc R . . H24B H 0.1615 0.2835 0.5942 0.018 Uiso 1 1 calc R . . C25 C 0.3500(2) 0.2717(2) 0.62215(17) 0.0143(6) Uani 1 1 d . . . C26 C 0.3265(2) 0.35462(19) 0.64330(17) 0.0144(6) Uani 1 1 d . . . C27 C 0.4016(2) 0.4017(2) 0.63691(18) 0.0164(6) Uani 1 1 d . . . H27 H 0.3867 0.4586 0.6502 0.020 Uiso 1 1 calc R . . C28 C 0.4971(2) 0.36893(19) 0.61201(18) 0.0158(6) Uani 1 1 d . . . C29 C 0.5153(2) 0.2825(2) 0.59989(17) 0.0156(6) Uani 1 1 d . . . H29 H 0.5797 0.2570 0.5866 0.019 Uiso 1 1 calc R . . C30 C 0.4438(2) 0.23207(19) 0.60634(17) 0.0150(6) Uani 1 1 d . . . C31 C 0.5805(2) 0.4190(2) 0.6046(2) 0.0211(7) Uani 1 1 d . . . C32 C 0.6641(2) 0.4096(2) 0.5249(2) 0.0338(9) Uani 1 1 d . . . H32A H 0.6889 0.3471 0.5289 0.051 Uiso 1 1 calc R . . H32B H 0.7154 0.4455 0.5184 0.051 Uiso 1 1 calc R . . H32C H 0.6413 0.4303 0.4768 0.051 Uiso 1 1 calc R . . C33 C 0.6131(3) 0.3791(3) 0.6803(3) 0.0402(10) Uani 1 1 d . . . H33A H 0.5593 0.3840 0.7309 0.060 Uiso 1 1 calc R . . H33B H 0.6658 0.4112 0.6773 0.060 Uiso 1 1 calc R . . H33C H 0.6351 0.3163 0.6815 0.060 Uiso 1 1 calc R . . C34 C 0.5526(2) 0.5182(2) 0.6008(2) 0.0282(8) Uani 1 1 d . . . H34A H 0.5268 0.5439 0.5548 0.042 Uiso 1 1 calc R . . H34B H 0.6094 0.5481 0.5920 0.042 Uiso 1 1 calc R . . H34C H 0.5038 0.5262 0.6532 0.042 Uiso 1 1 calc R . . C35 C 0.2236(2) 0.3929(2) 0.67800(18) 0.0167(6) Uani 1 1 d . . . H35A H 0.2110 0.4480 0.6386 0.020 Uiso 1 1 calc R . . H35B H 0.1786 0.3496 0.6842 0.020 Uiso 1 1 calc R . . C36 C 0.1877(2) 0.3465(2) 0.83347(18) 0.0155(6) Uani 1 1 d . . . C37 C 0.2065(2) 0.4136(2) 0.76163(18) 0.0147(6) Uani 1 1 d . . . C38 C 0.2155(2) 0.4993(2) 0.76757(18) 0.0160(6) Uani 1 1 d . . . H38 H 0.2282 0.5455 0.7187 0.019 Uiso 1 1 calc R . . C39 C 0.2064(2) 0.5188(2) 0.84293(19) 0.0171(6) Uani 1 1 d . . . C40 C 0.1955(2) 0.4477(2) 0.91180(19) 0.0188(6) Uani 1 1 d . . . H40 H 0.1929 0.4588 0.9631 0.023 Uiso 1 1 calc R . . C41 C 0.1884(2) 0.3615(2) 0.90859(18) 0.0167(6) Uani 1 1 d . . . C42 C 0.2101(2) 0.6125(2) 0.85291(19) 0.0215(7) Uani 1 1 d . . . C43 C 0.3004(3) 0.6155(3) 0.8747(3) 0.0374(9) Uani 1 1 d . . . H43A H 0.3575 0.6005 0.8302 0.056 Uiso 1 1 calc R . . H43B H 0.2983 0.5725 0.9270 0.056 Uiso 1 1 calc R . . H43C H 0.3032 0.6754 0.8810 0.056 Uiso 1 1 calc R . . C44 C 0.2119(3) 0.6833(2) 0.7742(2) 0.0263(7) Uani 1 1 d . . . H44A H 0.2122 0.7421 0.7840 0.040 Uiso 1 1 calc R . . H44B H 0.1549 0.6814 0.7592 0.040 Uiso 1 1 calc R . . H44C H 0.2698 0.6718 0.7288 0.040 Uiso 1 1 calc R . . C45 C 0.1205(3) 0.6355(2) 0.9233(2) 0.0349(9) Uani 1 1 d . . . H45A H 0.1223 0.6958 0.9290 0.052 Uiso 1 1 calc R . . H45B H 0.1195 0.5931 0.9756 0.052 Uiso 1 1 calc R . . H45C H 0.0627 0.6322 0.9101 0.052 Uiso 1 1 calc R . . C46 C 0.0728(2) 0.2414(2) 0.8748(2) 0.0260(7) Uani 1 1 d . . . H46A H 0.0461 0.2725 0.9212 0.031 Uiso 1 1 calc R . . H46B H 0.0720 0.1766 0.8990 0.031 Uiso 1 1 calc R . . C47 C 0.0097(3) 0.2673(2) 0.8200(2) 0.0299(8) Uani 1 1 d . . . H47A H -0.0582 0.2634 0.8555 0.036 Uiso 1 1 calc R . . H47B H 0.0180 0.3299 0.7895 0.036 Uiso 1 1 calc R . . C48 C 0.0313(3) 0.2098(3) 0.7582(2) 0.0361(9) Uani 1 1 d . . . H48A H 0.1004 0.2062 0.7283 0.054 Uiso 1 1 calc R . . H48B H -0.0037 0.2359 0.7185 0.054 Uiso 1 1 calc R . . H48C H 0.0113 0.1501 0.7875 0.054 Uiso 1 1 calc R . . C49 C 0.1907(2) 0.2855(2) 0.98185(18) 0.0195(6) Uani 1 1 d . . . H49A H 0.1474 0.2408 0.9876 0.023 Uiso 1 1 calc R . . H49B H 0.1677 0.3080 1.0335 0.023 Uiso 1 1 calc R . . C50 C 0.3186(2) 0.1568(2) 0.95438(18) 0.0179(6) Uani 1 1 d . . . C51 C 0.4144(2) 0.1227(2) 0.93309(17) 0.0175(6) Uani 1 1 d . . . C52 C 0.4831(2) 0.1729(2) 0.93542(18) 0.0189(6) Uani 1 1 d . . . H52 H 0.5484 0.1499 0.9220 0.023 Uiso 1 1 calc R . . C53 C 0.4584(2) 0.2551(2) 0.95668(18) 0.0192(6) Uani 1 1 d . . . C54 C 0.3634(2) 0.2894(2) 0.97052(18) 0.0195(6) Uani 1 1 d . . . H54 H 0.3461 0.3473 0.9812 0.023 Uiso 1 1 calc R . . C55 C 0.2926(2) 0.2422(2) 0.96935(17) 0.0179(6) Uani 1 1 d . . . C56 C 0.5307(2) 0.3065(2) 0.96844(19) 0.0237(7) Uani 1 1 d . . . C57 C 0.4992(3) 0.3132(3) 1.0591(2) 0.0393(10) Uani 1 1 d . . . H57A H 0.5003 0.2534 1.0947 0.059 Uiso 1 1 calc R . . H57B H 0.4340 0.3421 1.0745 0.059 Uiso 1 1 calc R . . H57C H 0.5432 0.3483 1.0663 0.059 Uiso 1 1 calc R . . C58 C 0.5341(3) 0.4010(3) 0.9145(3) 0.0424(10) Uani 1 1 d . . . H58A H 0.5794 0.4327 0.9238 0.064 Uiso 1 1 calc R . . H58B H 0.4701 0.4323 0.9293 0.064 Uiso 1 1 calc R . . H58C H 0.5550 0.3984 0.8558 0.064 Uiso 1 1 calc R . . C59 C 0.6321(3) 0.2610(3) 0.9461(3) 0.0468(11) Uani 1 1 d . . . H59A H 0.6753 0.2951 0.9556 0.070 Uiso 1 1 calc R . . H59B H 0.6543 0.2579 0.8875 0.070 Uiso 1 1 calc R . . H59C H 0.6320 0.2007 0.9809 0.070 Uiso 1 1 calc R . . C60 C 0.2113(3) 0.0565(3) 1.0476(2) 0.0411(10) Uani 1 1 d . . . H60A H 0.1843 0.0995 1.0838 0.049 Uiso 1 1 calc R . . H60B H 0.2642 0.0189 1.0648 0.049 Uiso 1 1 calc R . . C61 C 0.1351(5) -0.0004(5) 1.0569(4) 0.112(3) Uani 1 1 d . . . H61A H 0.1055 -0.0221 1.1175 0.134 Uiso 1 1 calc R . . H61B H 0.0856 0.0409 1.0377 0.134 Uiso 1 1 calc R . . C62 C 0.1440(11) -0.0599(9) 1.0293(4) 0.278(11) Uani 1 1 d . . . H62A H 0.1511 -0.0397 0.9700 0.418 Uiso 1 1 calc R . . H62B H 0.0873 -0.0938 1.0577 0.418 Uiso 1 1 calc R . . H62C H 0.2012 -0.0977 1.0361 0.418 Uiso 1 1 calc R . . C63 C 0.4458(2) 0.0349(2) 0.90600(19) 0.0201(7) Uani 1 1 d . . . H63A H 0.3885 0.0047 0.9149 0.024 Uiso 1 1 calc R . . H63B H 0.4834 -0.0041 0.9403 0.024 Uiso 1 1 calc R . . C64 C 0.4640(2) 0.07327(19) 0.75197(19) 0.0164(6) Uani 1 1 d . . . C65 C 0.5187(2) 0.09269(19) 0.66878(18) 0.0162(6) Uani 1 1 d . . . C66 C 0.6185(2) 0.08908(19) 0.64773(19) 0.0167(6) Uani 1 1 d . . . H66 H 0.6564 0.1003 0.5907 0.020 Uiso 1 1 calc R . . C67 C 0.6639(2) 0.0694(2) 0.70817(19) 0.0187(6) Uani 1 1 d . . . C68 C 0.6058(2) 0.04858(19) 0.79122(19) 0.0190(6) Uani 1 1 d . . . H68 H 0.6355 0.0329 0.8334 0.023 Uiso 1 1 calc R . . C69 C 0.5066(2) 0.04983(19) 0.81466(19) 0.0170(6) Uani 1 1 d . . . C70 C 0.7719(2) 0.0766(2) 0.6872(2) 0.0216(7) Uani 1 1 d . . . C71 C 0.8186(2) -0.0088(2) 0.7279(2) 0.0288(8) Uani 1 1 d . . . H71A H 0.8158 -0.0575 0.7035 0.043 Uiso 1 1 calc R . . H71B H 0.7843 -0.0230 0.7877 0.043 Uiso 1 1 calc R . . H71C H 0.8858 -0.0009 0.7184 0.043 Uiso 1 1 calc R . . C72 C 0.7847(3) 0.1529(3) 0.7219(3) 0.0417(10) Uani 1 1 d . . . H72A H 0.8533 0.1573 0.7101 0.063 Uiso 1 1 calc R . . H72B H 0.7524 0.1410 0.7820 0.063 Uiso 1 1 calc R . . H72C H 0.7567 0.2089 0.6954 0.063 Uiso 1 1 calc R . . C73 C 0.8242(2) 0.0949(3) 0.5940(2) 0.0353(9) Uani 1 1 d . . . H73A H 0.8926 0.0986 0.5836 0.053 Uiso 1 1 calc R . . H73B H 0.7973 0.1512 0.5670 0.053 Uiso 1 1 calc R . . H73C H 0.8164 0.0466 0.5715 0.053 Uiso 1 1 calc R . . C74 C 0.3235(2) 0.0042(2) 0.7797(2) 0.0215(7) Uani 1 1 d . . . H74A H 0.3341 -0.0428 0.8266 0.026 Uiso 1 1 calc R . . H74B H 0.3542 -0.0179 0.7280 0.026 Uiso 1 1 calc R . . C75 C 0.2175(2) 0.0254(2) 0.7936(2) 0.0283(8) Uani 1 1 d . . . H75A H 0.2076 0.0668 0.7434 0.034 Uiso 1 1 calc R . . H75B H 0.1891 0.0554 0.8406 0.034 Uiso 1 1 calc R . . C76 C 0.1671(3) -0.0577(3) 0.8121(3) 0.0402(9) Uani 1 1 d . . . H76A H 0.1981 -0.0897 0.7675 0.060 Uiso 1 1 calc R . . H76B H 0.0996 -0.0411 0.8158 0.060 Uiso 1 1 calc R . . H76C H 0.1708 -0.0959 0.8650 0.060 Uiso 1 1 calc R . . C77 C 0.4699(2) 0.13421(19) 0.60349(18) 0.0160(6) Uani 1 1 d . . . H77A H 0.4113 0.1042 0.6156 0.019 Uiso 1 1 calc R . . H77B H 0.5137 0.1284 0.5477 0.019 Uiso 1 1 calc R . . Ir1 Ir 0.028979(8) 0.410445(7) 0.312337(7) 0.01301(3) Uani 1 1 d . . . Ir2 Ir 0.218278(8) 0.428350(7) 0.273609(7) 0.01265(3) Uani 1 1 d . . . Ir3 Ir 0.161069(8) 0.283430(7) 0.251829(7) 0.01346(3) Uani 1 1 d . . . Ir4 Ir 0.127267(8) 0.305210(7) 0.411857(6) 0.01142(3) Uani 1 1 d . . . O1 O 0.01842(16) 0.50364(16) 0.13870(14) 0.0278(5) Uani 1 1 d . . . O2 O -0.02906(16) 0.56779(16) 0.39610(15) 0.0280(5) Uani 1 1 d . . . O3 O -0.14307(17) 0.29774(16) 0.39750(14) 0.0285(5) Uani 1 1 d . . . O4 O 0.43558(16) 0.40097(15) 0.23323(14) 0.0243(5) Uani 1 1 d . . . O5 O 0.19760(17) 0.62984(15) 0.22501(15) 0.0307(5) Uani 1 1 d . . . O6 O 0.23968(16) 0.42945(15) 0.09424(13) 0.0226(5) Uani 1 1 d . . . O7 O 0.03443(17) 0.21263(16) 0.18496(15) 0.0295(5) Uani 1 1 d . . . O8 O 0.33940(16) 0.16629(15) 0.18030(14) 0.0269(5) Uani 1 1 d . . . O9 O 0.17960(16) 0.47121(14) 0.44456(13) 0.0213(5) Uani 1 1 d . . . O10 O 0.05320(16) 0.13976(15) 0.40045(13) 0.0237(5) Uani 1 1 d . . . O11 O -0.04614(16) 0.29422(15) 0.56473(14) 0.0247(5) Uani 1 1 d . . . O12 O 0.28082(14) 0.22508(13) 0.61645(12) 0.0150(4) Uani 1 1 d . . . O13 O 0.17152(15) 0.26294(14) 0.82999(13) 0.0192(4) Uani 1 1 d . . . O14 O 0.24766(15) 0.10347(14) 0.96247(13) 0.0211(5) Uani 1 1 d . . . O15 O 0.36456(14) 0.08290(13) 0.77350(13) 0.0180(4) Uani 1 1 d . . . P1 P 0.23521(5) 0.22069(5) 0.47750(4) 0.01222(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0102(15) 0.0228(16) 0.0230(17) -0.0082(13) -0.0045(12) -0.0001(12) C2 0.0147(15) 0.0215(17) 0.0215(16) -0.0074(13) -0.0079(13) 0.0016(12) C3 0.0148(16) 0.0214(16) 0.0208(15) -0.0103(13) -0.0078(13) 0.0030(13) C4 0.0240(19) 0.0159(15) 0.0146(14) -0.0044(12) -0.0072(13) -0.0037(12) C5 0.0165(16) 0.0246(19) 0.0204(16) -0.0030(13) -0.0079(13) -0.0058(13) C6 0.0156(15) 0.0178(15) 0.0202(16) -0.0084(13) -0.0077(13) 0.0016(12) C7 0.0183(16) 0.0226(16) 0.0190(15) -0.0094(13) -0.0063(13) 0.0016(13) C8 0.0227(17) 0.0202(16) 0.0178(15) -0.0051(13) -0.0068(13) -0.0066(14) C9 0.0117(14) 0.0161(15) 0.0171(14) -0.0035(12) -0.0047(12) 0.0004(11) C10 0.0143(15) 0.0211(16) 0.0168(15) -0.0101(12) -0.0067(12) 0.0018(13) C11 0.0171(16) 0.0157(15) 0.0180(15) -0.0039(12) -0.0076(14) -0.0030(12) C12 0.0149(15) 0.0131(14) 0.0149(14) -0.0019(11) -0.0062(12) 0.0018(11) C13 0.0183(16) 0.0148(15) 0.0182(15) -0.0009(12) -0.0082(13) -0.0007(12) C14 0.0164(16) 0.0243(17) 0.0242(16) 0.0018(13) -0.0068(13) -0.0044(13) C15 0.0146(16) 0.0261(17) 0.0240(17) -0.0021(14) 0.0006(13) 0.0021(13) C16 0.0257(18) 0.0200(16) 0.0210(16) -0.0085(13) -0.0044(14) 0.0064(13) C17 0.0194(16) 0.0156(15) 0.0211(16) -0.0043(12) -0.0063(13) 0.0003(12) C18 0.0188(15) 0.0153(15) 0.0163(14) -0.0071(12) -0.0074(12) -0.0021(12) C19 0.0200(16) 0.0193(16) 0.0232(16) -0.0076(13) -0.0082(13) -0.0014(13) C20 0.0241(17) 0.0230(17) 0.0253(17) -0.0020(14) -0.0049(14) -0.0108(14) C21 0.040(2) 0.0155(16) 0.0243(17) -0.0017(13) -0.0110(15) -0.0077(14) C22 0.0264(18) 0.0188(16) 0.0238(16) -0.0043(13) -0.0118(14) 0.0027(13) C23 0.0205(16) 0.0190(16) 0.0212(16) -0.0059(13) -0.0094(13) -0.0021(13) C24 0.0149(15) 0.0162(15) 0.0175(15) -0.0054(12) -0.0092(12) 0.0009(12) C25 0.0146(15) 0.0198(15) 0.0110(13) -0.0040(11) -0.0058(12) -0.0032(12) C26 0.0160(15) 0.0174(15) 0.0113(13) -0.0047(11) -0.0064(12) 0.0016(12) C27 0.0206(16) 0.0162(15) 0.0157(14) -0.0074(12) -0.0079(12) 0.0007(12) C28 0.0182(15) 0.0168(15) 0.0148(14) -0.0038(12) -0.0080(12) -0.0016(12) C29 0.0124(14) 0.0208(16) 0.0144(14) -0.0036(12) -0.0061(12) 0.0002(12) C30 0.0176(15) 0.0184(15) 0.0107(13) -0.0039(11) -0.0064(12) -0.0003(12) C31 0.0180(16) 0.0218(17) 0.0289(17) -0.0093(13) -0.0113(14) -0.0015(13) C32 0.0204(18) 0.032(2) 0.049(2) -0.0200(17) -0.0008(16) -0.0081(15) C33 0.050(2) 0.036(2) 0.052(2) -0.0047(18) -0.038(2) -0.0103(18) C34 0.0234(18) 0.0232(18) 0.044(2) -0.0135(15) -0.0117(16) -0.0057(14) C35 0.0147(15) 0.0225(16) 0.0162(15) -0.0090(12) -0.0072(12) 0.0024(12) C36 0.0099(14) 0.0195(15) 0.0187(15) -0.0079(12) -0.0057(12) 0.0029(11) C37 0.0088(14) 0.0228(16) 0.0158(14) -0.0091(12) -0.0061(11) 0.0026(12) C38 0.0113(14) 0.0213(16) 0.0150(14) -0.0059(12) -0.0039(12) 0.0028(12) C39 0.0121(14) 0.0207(16) 0.0219(15) -0.0087(13) -0.0077(12) 0.0012(12) C40 0.0145(15) 0.0268(17) 0.0184(15) -0.0124(13) -0.0060(12) 0.0028(13) C41 0.0105(14) 0.0226(16) 0.0165(15) -0.0058(12) -0.0040(12) 0.0018(12) C42 0.0231(17) 0.0232(17) 0.0227(16) -0.0103(13) -0.0086(14) -0.0030(13) C43 0.044(2) 0.031(2) 0.052(2) -0.0095(18) -0.030(2) -0.0081(17) C44 0.0300(19) 0.0218(17) 0.0306(18) -0.0101(14) -0.0099(15) -0.0041(14) C45 0.045(2) 0.0269(19) 0.0298(19) -0.0157(16) -0.0031(17) 0.0005(16) C46 0.0256(18) 0.0263(18) 0.0284(18) -0.0056(14) -0.0094(15) -0.0071(14) C47 0.0256(18) 0.033(2) 0.0337(19) -0.0054(16) -0.0127(16) -0.0047(15) C48 0.037(2) 0.041(2) 0.037(2) -0.0078(17) -0.0178(18) -0.0101(17) C49 0.0183(16) 0.0263(17) 0.0151(15) -0.0078(13) -0.0060(12) 0.0022(13) C50 0.0201(16) 0.0232(16) 0.0125(14) -0.0016(12) -0.0084(12) -0.0043(13) C51 0.0203(16) 0.0193(16) 0.0105(14) 0.0014(12) -0.0058(12) -0.0011(12) C52 0.0180(16) 0.0237(17) 0.0144(14) -0.0032(12) -0.0058(12) 0.0000(13) C53 0.0195(16) 0.0241(17) 0.0139(14) -0.0043(12) -0.0041(12) -0.0039(13) C54 0.0237(17) 0.0218(16) 0.0142(14) -0.0066(12) -0.0066(13) 0.0000(13) C55 0.0197(16) 0.0238(16) 0.0107(14) -0.0041(12) -0.0069(12) 0.0016(13) C56 0.0222(17) 0.0307(18) 0.0194(16) -0.0086(14) -0.0044(13) -0.0052(14) C57 0.032(2) 0.069(3) 0.0258(19) -0.0141(18) -0.0098(16) -0.022(2) C58 0.055(3) 0.035(2) 0.044(2) -0.0025(18) -0.023(2) -0.0177(19) C59 0.023(2) 0.050(3) 0.075(3) -0.031(2) -0.009(2) -0.0079(18) C60 0.046(2) 0.050(2) 0.0266(19) 0.0096(17) -0.0146(18) -0.024(2) C61 0.149(6) 0.146(6) 0.066(4) 0.056(4) -0.072(4) -0.128(6) C62 0.45(2) 0.389(19) 0.046(4) 0.013(7) -0.033(7) -0.385(19) C63 0.0241(17) 0.0171(16) 0.0194(15) -0.0041(12) -0.0085(13) 0.0012(13) C64 0.0162(15) 0.0119(14) 0.0235(16) -0.0076(12) -0.0080(13) 0.0017(12) C65 0.0201(16) 0.0110(14) 0.0219(15) -0.0078(12) -0.0104(13) 0.0018(12) C66 0.0186(16) 0.0132(15) 0.0193(15) -0.0051(12) -0.0069(13) 0.0006(12) C67 0.0198(16) 0.0139(15) 0.0243(16) -0.0065(12) -0.0098(13) 0.0033(12) C68 0.0241(17) 0.0153(15) 0.0210(16) -0.0046(12) -0.0127(13) 0.0024(12) C69 0.0208(16) 0.0105(14) 0.0219(15) -0.0062(12) -0.0089(13) 0.0013(12) C70 0.0194(16) 0.0193(16) 0.0280(17) -0.0065(13) -0.0106(14) 0.0020(13) C71 0.0195(17) 0.0328(19) 0.0289(18) -0.0046(15) -0.0065(14) 0.0057(14) C72 0.0228(19) 0.040(2) 0.074(3) -0.030(2) -0.0173(19) -0.0007(16) C73 0.0177(18) 0.052(2) 0.0292(19) 0.0019(17) -0.0057(15) -0.0060(16) C74 0.0214(17) 0.0170(16) 0.0265(17) -0.0053(13) -0.0077(14) -0.0019(13) C75 0.0201(17) 0.0328(19) 0.0326(19) -0.0101(15) -0.0073(15) -0.0018(14) C76 0.028(2) 0.048(2) 0.044(2) -0.0108(19) -0.0047(17) -0.0154(18) C77 0.0175(15) 0.0165(15) 0.0167(14) -0.0058(12) -0.0086(12) 0.0012(12) Ir1 0.01156(6) 0.01525(6) 0.01447(6) -0.00594(4) -0.00591(4) 0.00094(4) Ir2 0.01210(6) 0.01431(6) 0.01304(6) -0.00423(4) -0.00490(4) -0.00127(4) Ir3 0.01338(6) 0.01554(6) 0.01408(6) -0.00727(4) -0.00539(4) 0.00034(4) Ir4 0.01090(6) 0.01321(6) 0.01224(5) -0.00494(4) -0.00486(4) -0.00062(4) O1 0.0197(12) 0.0393(14) 0.0206(12) -0.0014(11) -0.0077(10) 0.0019(10) O2 0.0245(13) 0.0292(13) 0.0340(13) -0.0178(11) -0.0079(10) 0.0015(10) O3 0.0232(13) 0.0331(13) 0.0297(13) -0.0060(11) -0.0073(10) -0.0078(11) O4 0.0148(12) 0.0314(13) 0.0251(12) -0.0054(10) -0.0054(9) -0.0010(9) O5 0.0333(14) 0.0186(13) 0.0399(14) -0.0004(11) -0.0162(12) -0.0015(10) O6 0.0252(12) 0.0277(12) 0.0159(11) -0.0069(9) -0.0061(9) -0.0021(10) O7 0.0260(13) 0.0387(14) 0.0326(13) -0.0177(11) -0.0123(11) -0.0043(11) O8 0.0204(12) 0.0284(13) 0.0286(13) -0.0131(10) -0.0016(10) 0.0036(10) O9 0.0272(12) 0.0217(11) 0.0175(11) -0.0063(9) -0.0061(9) -0.0079(9) O10 0.0292(13) 0.0259(12) 0.0193(11) -0.0085(9) -0.0056(10) -0.0101(10) O11 0.0198(12) 0.0302(13) 0.0219(12) -0.0088(10) -0.0007(10) -0.0047(10) O12 0.0149(10) 0.0168(10) 0.0173(10) -0.0037(8) -0.0100(8) -0.0015(8) O13 0.0197(11) 0.0188(11) 0.0213(11) -0.0083(9) -0.0080(9) 0.0020(9) O14 0.0217(12) 0.0233(12) 0.0187(11) -0.0015(9) -0.0077(9) -0.0052(9) O15 0.0152(11) 0.0155(10) 0.0239(11) -0.0068(9) -0.0063(9) 0.0008(8) P1 0.0111(4) 0.0135(4) 0.0140(3) -0.0049(3) -0.0052(3) -0.0007(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.136(4) . ? C1 Ir1 1.933(3) . ? C2 O2 1.131(4) . ? C2 Ir1 1.919(3) . ? C3 O3 1.135(4) . ? C3 Ir1 1.924(3) . ? C4 O4 1.134(4) . ? C4 Ir2 1.915(3) . ? C5 O5 1.136(4) . ? C5 Ir2 1.899(3) . ? C6 O6 1.161(4) . ? C6 Ir2 2.088(3) . ? C6 Ir3 2.106(3) . ? C7 O7 1.132(4) . ? C7 Ir3 1.886(3) . ? C8 O8 1.136(4) . ? C8 Ir3 1.915(3) . ? C9 O9 1.158(4) . ? C9 Ir4 2.060(3) . ? C9 Ir2 2.166(3) . ? C10 O10 1.157(4) . ? C10 Ir4 2.047(3) . ? C10 Ir3 2.187(3) . ? C11 O11 1.137(4) . ? C11 Ir4 1.869(3) . ? C12 C13 1.390(4) . ? C12 C17 1.400(4) . ? C12 P1 1.812(3) . ? C13 C14 1.393(4) . ? C13 H13 0.9500 . ? C14 C15 1.380(5) . ? C14 H14 0.9500 . ? C15 C16 1.385(5) . ? C15 H15 0.9500 . ? C16 C17 1.375(4) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 C19 1.395(4) . ? C18 C23 1.397(4) . ? C18 P1 1.821(3) . ? C19 C20 1.384(4) . ? C19 H19 0.9500 . ? C20 C21 1.380(5) . ? C20 H20 0.9500 . ? C21 C22 1.379(5) . ? C21 H21 0.9500 . ? C22 C23 1.391(4) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 O12 1.429(3) . ? C24 P1 1.843(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C30 1.398(4) . ? C25 C26 1.399(4) . ? C25 O12 1.401(3) . ? C26 C27 1.395(4) . ? C26 C35 1.525(4) . ? C27 C28 1.388(4) . ? C27 H27 0.9500 . ? C28 C29 1.391(4) . ? C28 C31 1.526(4) . ? C29 C30 1.384(4) . ? C29 H29 0.9500 . ? C30 C77 1.525(4) . ? C31 C33 1.522(5) . ? C31 C34 1.529(4) . ? C31 C32 1.541(5) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C37 1.517(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 O13 1.388(4) . ? C36 C37 1.390(4) . ? C36 C41 1.406(4) . ? C37 C38 1.402(4) . ? C38 C39 1.395(4) . ? C38 H38 0.9500 . ? C39 C40 1.395(4) . ? C39 C42 1.534(4) . ? C40 C41 1.387(4) . ? C40 H40 0.9500 . ? C41 C49 1.513(4) . ? C42 C44 1.524(5) . ? C42 C43 1.534(5) . ? C42 C45 1.541(5) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 O13 1.456(4) . ? C46 C47 1.510(5) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.508(5) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C55 1.524(4) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C55 1.395(4) . ? C50 C51 1.396(4) . ? C50 O14 1.399(4) . ? C51 C52 1.406(4) . ? C51 C63 1.520(4) . ? C52 C53 1.389(4) . ? C52 H52 0.9500 . ? C53 C54 1.389(4) . ? C53 C56 1.542(4) . ? C54 C55 1.393(4) . ? C54 H54 0.9500 . ? C56 C59 1.525(5) . ? C56 C57 1.527(5) . ? C56 C58 1.530(5) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 O14 1.437(4) . ? C60 C61 1.495(6) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.128(13) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C69 1.523(4) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.385(4) . ? C64 O15 1.390(4) . ? C64 C69 1.398(4) . ? C65 C66 1.399(4) . ? C65 C77 1.519(4) . ? C66 C67 1.395(4) . ? C66 H66 0.9500 . ? C67 C68 1.398(4) . ? C67 C70 1.538(4) . ? C68 C69 1.389(4) . ? C68 H68 0.9500 . ? C70 C71 1.523(4) . ? C70 C73 1.523(5) . ? C70 C72 1.539(5) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 O15 1.426(4) . ? C74 C75 1.506(4) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.512(5) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? Ir1 Ir3 2.70641(18) . ? Ir1 Ir2 2.7075(2) . ? Ir1 Ir4 2.72083(18) . ? Ir2 Ir3 2.70770(18) . ? Ir2 Ir4 2.75122(19) . ? Ir3 Ir4 2.78735(19) . ? Ir4 P1 2.3376(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 Ir1 176.6(3) . . ? O2 C2 Ir1 176.7(3) . . ? O3 C3 Ir1 177.4(3) . . ? O4 C4 Ir2 176.7(3) . . ? O5 C5 Ir2 176.6(3) . . ? O6 C6 Ir2 138.8(2) . . ? O6 C6 Ir3 140.8(2) . . ? Ir2 C6 Ir3 80.43(11) . . ? O7 C7 Ir3 176.3(3) . . ? O8 C8 Ir3 175.1(3) . . ? O9 C9 Ir4 143.9(2) . . ? O9 C9 Ir2 134.8(2) . . ? Ir4 C9 Ir2 81.20(10) . . ? O10 C10 Ir4 143.2(2) . . ? O10 C10 Ir3 134.2(2) . . ? Ir4 C10 Ir3 82.29(11) . . ? O11 C11 Ir4 174.6(3) . . ? C13 C12 C17 119.2(3) . . ? C13 C12 P1 122.9(2) . . ? C17 C12 P1 117.9(2) . . ? C12 C13 C14 119.9(3) . . ? C12 C13 H13 120.0 . . ? C14 C13 H13 120.0 . . ? C15 C14 C13 120.2(3) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C14 C15 C16 120.2(3) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C17 C16 C15 120.0(3) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C12 120.5(3) . . ? C16 C17 H17 119.7 . . ? C12 C17 H17 119.7 . . ? C19 C18 C23 118.6(3) . . ? C19 C18 P1 120.5(2) . . ? C23 C18 P1 120.9(2) . . ? C20 C19 C18 120.6(3) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C21 C20 C19 120.3(3) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C22 C21 C20 119.9(3) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.2(3) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C22 C23 C18 120.4(3) . . ? C22 C23 H23 119.8 . . ? C18 C23 H23 119.8 . . ? O12 C24 P1 115.56(19) . . ? O12 C24 H24A 108.4 . . ? P1 C24 H24A 108.4 . . ? O12 C24 H24B 108.4 . . ? P1 C24 H24B 108.4 . . ? H24A C24 H24B 107.5 . . ? C30 C25 C26 120.9(3) . . ? C30 C25 O12 117.6(3) . . ? C26 C25 O12 121.6(3) . . ? C27 C26 C25 117.8(3) . . ? C27 C26 C35 118.7(3) . . ? C25 C26 C35 123.4(3) . . ? C28 C27 C26 122.7(3) . . ? C28 C27 H27 118.6 . . ? C26 C27 H27 118.6 . . ? C27 C28 C29 116.8(3) . . ? C27 C28 C31 123.8(3) . . ? C29 C28 C31 119.2(3) . . ? C30 C29 C28 123.0(3) . . ? C30 C29 H29 118.5 . . ? C28 C29 H29 118.5 . . ? C29 C30 C25 118.0(3) . . ? C29 C30 C77 118.4(3) . . ? C25 C30 C77 123.3(3) . . ? C33 C31 C28 108.3(3) . . ? C33 C31 C34 108.5(3) . . ? C28 C31 C34 112.5(3) . . ? C33 C31 C32 109.7(3) . . ? C28 C31 C32 110.0(3) . . ? C34 C31 C32 107.8(3) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C37 C35 C26 110.8(2) . . ? C37 C35 H35A 109.5 . . ? C26 C35 H35A 109.5 . . ? C37 C35 H35B 109.5 . . ? C26 C35 H35B 109.5 . . ? H35A C35 H35B 108.1 . . ? O13 C36 C37 119.3(3) . . ? O13 C36 C41 119.8(3) . . ? C37 C36 C41 120.8(3) . . ? C36 C37 C38 118.5(3) . . ? C36 C37 C35 120.5(3) . . ? C38 C37 C35 120.9(3) . . ? C39 C38 C37 122.1(3) . . ? C39 C38 H38 119.0 . . ? C37 C38 H38 119.0 . . ? C38 C39 C40 117.1(3) . . ? C38 C39 C42 123.7(3) . . ? C40 C39 C42 119.3(3) . . ? C41 C40 C39 122.8(3) . . ? C41 C40 H40 118.6 . . ? C39 C40 H40 118.6 . . ? C40 C41 C36 118.1(3) . . ? C40 C41 C49 120.0(3) . . ? C36 C41 C49 121.6(3) . . ? C44 C42 C39 112.3(3) . . ? C44 C42 C43 108.7(3) . . ? C39 C42 C43 109.2(3) . . ? C44 C42 C45 107.7(3) . . ? C39 C42 C45 109.5(3) . . ? C43 C42 C45 109.4(3) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42 C45 H45A 109.5 . . ? C42 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C42 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O13 C46 C47 112.6(3) . . ? O13 C46 H46A 109.1 . . ? C47 C46 H46A 109.1 . . ? O13 C46 H46B 109.1 . . ? C47 C46 H46B 109.1 . . ? H46A C46 H46B 107.8 . . ? C48 C47 C46 113.4(3) . . ? C48 C47 H47A 108.9 . . ? C46 C47 H47A 108.9 . . ? C48 C47 H47B 108.9 . . ? C46 C47 H47B 108.9 . . ? H47A C47 H47B 107.7 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C41 C49 C55 110.1(2) . . ? C41 C49 H49A 109.6 . . ? C55 C49 H49A 109.6 . . ? C41 C49 H49B 109.6 . . ? C55 C49 H49B 109.6 . . ? H49A C49 H49B 108.2 . . ? C55 C50 C51 121.0(3) . . ? C55 C50 O14 119.8(3) . . ? C51 C50 O14 119.2(3) . . ? C50 C51 C52 118.2(3) . . ? C50 C51 C63 121.8(3) . . ? C52 C51 C63 119.9(3) . . ? C53 C52 C51 122.0(3) . . ? C53 C52 H52 119.0 . . ? C51 C52 H52 119.0 . . ? C52 C53 C54 117.4(3) . . ? C52 C53 C56 122.7(3) . . ? C54 C53 C56 119.9(3) . . ? C53 C54 C55 122.7(3) . . ? C53 C54 H54 118.7 . . ? C55 C54 H54 118.7 . . ? C54 C55 C50 118.2(3) . . ? C54 C55 C49 119.7(3) . . ? C50 C55 C49 122.1(3) . . ? C59 C56 C57 108.4(3) . . ? C59 C56 C58 108.0(3) . . ? C57 C56 C58 108.0(3) . . ? C59 C56 C53 112.3(3) . . ? C57 C56 C53 109.2(3) . . ? C58 C56 C53 110.9(3) . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C56 C59 H59A 109.5 . . ? C56 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C56 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? O14 C60 C61 109.8(3) . . ? O14 C60 H60A 109.7 . . ? C61 C60 H60A 109.7 . . ? O14 C60 H60B 109.7 . . ? C61 C60 H60B 109.7 . . ? H60A C60 H60B 108.2 . . ? C62 C61 C60 127.5(10) . . ? C62 C61 H61A 105.4 . . ? C60 C61 H61A 105.4 . . ? C62 C61 H61B 105.4 . . ? C60 C61 H61B 105.4 . . ? H61A C61 H61B 106.0 . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C51 C63 C69 110.9(2) . . ? C51 C63 H63A 109.5 . . ? C69 C63 H63A 109.5 . . ? C51 C63 H63B 109.5 . . ? C69 C63 H63B 109.5 . . ? H63A C63 H63B 108.1 . . ? C65 C64 O15 119.1(3) . . ? C65 C64 C69 121.4(3) . . ? O15 C64 C69 119.4(3) . . ? C64 C65 C66 118.8(3) . . ? C64 C65 C77 119.7(3) . . ? C66 C65 C77 120.4(3) . . ? C67 C66 C65 121.8(3) . . ? C67 C66 H66 119.1 . . ? C65 C66 H66 119.1 . . ? C66 C67 C68 117.2(3) . . ? C66 C67 C70 122.9(3) . . ? C68 C67 C70 119.7(3) . . ? C69 C68 C67 122.7(3) . . ? C69 C68 H68 118.6 . . ? C67 C68 H68 118.6 . . ? C68 C69 C64 118.0(3) . . ? C68 C69 C63 120.7(3) . . ? C64 C69 C63 121.1(3) . . ? C71 C70 C73 108.2(3) . . ? C71 C70 C67 110.7(3) . . ? C73 C70 C67 112.2(3) . . ? C71 C70 C72 108.0(3) . . ? C73 C70 C72 109.0(3) . . ? C67 C70 C72 108.6(3) . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C70 C73 H73A 109.5 . . ? C70 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C70 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? O15 C74 C75 108.8(3) . . ? O15 C74 H74A 109.9 . . ? C75 C74 H74A 109.9 . . ? O15 C74 H74B 109.9 . . ? C75 C74 H74B 109.9 . . ? H74A C74 H74B 108.3 . . ? C74 C75 C76 111.5(3) . . ? C74 C75 H75A 109.3 . . ? C76 C75 H75A 109.3 . . ? C74 C75 H75B 109.3 . . ? C76 C75 H75B 109.3 . . ? H75A C75 H75B 108.0 . . ? C75 C76 H76A 109.5 . . ? C75 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C75 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C65 C77 C30 107.1(2) . . ? C65 C77 H77A 110.3 . . ? C30 C77 H77A 110.3 . . ? C65 C77 H77B 110.3 . . ? C30 C77 H77B 110.3 . . ? H77A C77 H77B 108.5 . . ? C2 Ir1 C3 102.63(13) . . ? C2 Ir1 C1 100.30(13) . . ? C3 Ir1 C1 104.69(12) . . ? C2 Ir1 Ir3 151.43(9) . . ? C3 Ir1 Ir3 98.32(9) . . ? C1 Ir1 Ir3 92.85(9) . . ? C2 Ir1 Ir2 93.18(9) . . ? C3 Ir1 Ir2 150.84(9) . . ? C1 Ir1 Ir2 96.23(9) . . ? Ir3 Ir1 Ir2 60.018(5) . . ? C2 Ir1 Ir4 97.85(9) . . ? C3 Ir1 Ir4 92.42(9) . . ? C1 Ir1 Ir4 151.54(9) . . ? Ir3 Ir1 Ir4 61.805(5) . . ? Ir2 Ir1 Ir4 60.905(5) . . ? C5 Ir2 C4 98.00(13) . . ? C5 Ir2 C6 100.33(12) . . ? C4 Ir2 C6 95.45(12) . . ? C5 Ir2 C9 94.27(12) . . ? C4 Ir2 C9 98.90(11) . . ? C6 Ir2 C9 157.88(11) . . ? C5 Ir2 Ir1 95.80(9) . . ? C4 Ir2 Ir1 166.10(9) . . ? C6 Ir2 Ir1 80.44(8) . . ? C9 Ir2 Ir1 81.64(7) . . ? C5 Ir2 Ir3 141.85(9) . . ? C4 Ir2 Ir3 107.26(9) . . ? C6 Ir2 Ir3 50.09(8) . . ? C9 Ir2 Ir3 109.10(8) . . ? Ir1 Ir2 Ir3 59.971(4) . . ? C5 Ir2 Ir4 134.38(9) . . ? C4 Ir2 Ir4 110.42(9) . . ? C6 Ir2 Ir4 111.20(8) . . ? C9 Ir2 Ir4 47.73(8) . . ? Ir1 Ir2 Ir4 59.787(4) . . ? Ir3 Ir2 Ir4 61.402(5) . . ? C7 Ir3 C8 95.22(13) . . ? C7 Ir3 C6 107.05(12) . . ? C8 Ir3 C6 92.38(12) . . ? C7 Ir3 C10 91.19(12) . . ? C8 Ir3 C10 102.26(12) . . ? C6 Ir3 C10 155.54(11) . . ? C7 Ir3 Ir1 96.21(9) . . ? C8 Ir3 Ir1 167.78(9) . . ? C6 Ir3 Ir1 80.15(8) . . ? C10 Ir3 Ir1 81.82(8) . . ? C7 Ir3 Ir2 146.49(9) . . ? C8 Ir3 Ir2 107.80(9) . . ? C6 Ir3 Ir2 49.48(8) . . ? C10 Ir3 Ir2 106.76(8) . . ? Ir1 Ir3 Ir2 60.011(5) . . ? C7 Ir3 Ir4 130.67(9) . . ? C8 Ir3 Ir4 115.20(9) . . ? C6 Ir3 Ir4 109.27(8) . . ? C10 Ir3 Ir4 46.69(8) . . ? Ir1 Ir3 Ir4 59.352(4) . . ? Ir2 Ir3 Ir4 60.068(4) . . ? C11 Ir4 C10 95.15(12) . . ? C11 Ir4 C9 100.45(12) . . ? C10 Ir4 C9 160.52(12) . . ? C11 Ir4 P1 94.92(9) . . ? C10 Ir4 P1 97.07(8) . . ? C9 Ir4 P1 93.17(8) . . ? C11 Ir4 Ir1 94.77(9) . . ? C10 Ir4 Ir1 83.97(8) . . ? C9 Ir4 Ir1 83.17(8) . . ? P1 Ir4 Ir1 170.127(19) . . ? C11 Ir4 Ir2 140.49(9) . . ? C10 Ir4 Ir2 109.56(8) . . ? C9 Ir4 Ir2 51.07(8) . . ? P1 Ir4 Ir2 111.387(18) . . ? Ir1 Ir4 Ir2 59.308(5) . . ? C11 Ir4 Ir3 135.81(9) . . ? C10 Ir4 Ir3 51.03(8) . . ? C9 Ir4 Ir3 109.56(8) . . ? P1 Ir4 Ir3 114.429(18) . . ? Ir1 Ir4 Ir3 58.843(5) . . ? Ir2 Ir4 Ir3 58.530(5) . . ? C25 O12 C24 114.7(2) . . ? C36 O13 C46 112.6(2) . . ? C50 O14 C60 109.4(2) . . ? C64 O15 C74 113.6(2) . . ? C12 P1 C18 103.25(13) . . ? C12 P1 C24 107.86(13) . . ? C18 P1 C24 104.55(13) . . ? C12 P1 Ir4 115.30(9) . . ? C18 P1 Ir4 118.27(10) . . ? C24 P1 Ir4 106.78(9) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.831 _refine_diff_density_min -1.698 _refine_diff_density_rms 0.091 _iucr_refine_instructions_details ; TITL katz19 in P-1 CELL 0.71073 14.9110 15.6376 17.6075 74.746 69.633 80.528 ZERR 2.00 0.0007 0.0007 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H IR O P UNIT 154 170 8 30 2 MERG 2 FMAP 2 PLAN 5 SIZE 0.08 0.10 0.12 ACTA 50.00 BOND $H LIST 4 WPDB -2 L.S. 8 TEMP -173.00 WGHT 0.016300 8.099200 FVAR 0.04470 C1 1 0.019361 0.469711 0.203943 11.00000 0.01022 0.02283 = 0.02305 -0.00817 -0.00452 -0.00006 C2 1 -0.009512 0.507988 0.367032 11.00000 0.01474 0.02152 = 0.02154 -0.00741 -0.00792 0.00156 C3 1 -0.079836 0.340165 0.364197 11.00000 0.01478 0.02145 = 0.02083 -0.01032 -0.00784 0.00296 C4 1 0.354428 0.410295 0.250753 11.00000 0.02403 0.01595 = 0.01457 -0.00437 -0.00722 -0.00370 C5 1 0.208361 0.554507 0.242369 11.00000 0.01653 0.02463 = 0.02041 -0.00302 -0.00795 -0.00580 C6 1 0.219543 0.397561 0.164830 11.00000 0.01559 0.01780 = 0.02017 -0.00844 -0.00766 0.00160 C7 1 0.083795 0.240247 0.207376 11.00000 0.01829 0.02255 = 0.01899 -0.00939 -0.00628 0.00160 C8 1 0.273604 0.208636 0.210283 11.00000 0.02272 0.02017 = 0.01780 -0.00506 -0.00680 -0.00661 C9 1 0.175430 0.423934 0.405316 11.00000 0.01168 0.01608 = 0.01714 -0.00351 -0.00468 0.00038 C10 1 0.093191 0.203931 0.375779 11.00000 0.01432 0.02112 = 0.01683 -0.01011 -0.00670 0.00182 C11 1 0.022230 0.297727 0.509299 11.00000 0.01707 0.01570 = 0.01802 -0.00394 -0.00760 -0.00303 C12 1 0.359070 0.213342 0.411481 11.00000 0.01485 0.01309 = 0.01487 -0.00190 -0.00624 0.00183 C13 1 0.429676 0.257448 0.416678 11.00000 0.01831 0.01482 = 0.01823 -0.00092 -0.00818 -0.00066 AFIX 43 H13 2 0.414159 0.292447 0.456888 11.00000 -1.20000 AFIX 0 C14 1 0.523188 0.250281 0.362882 11.00000 0.01638 0.02427 = 0.02418 0.00182 -0.00676 -0.00440 AFIX 43 H14 2 0.571574 0.279930 0.366842 11.00000 -1.20000 AFIX 0 C15 1 0.545774 0.200255 0.303855 11.00000 0.01464 0.02605 = 0.02398 -0.00213 0.00059 0.00213 AFIX 43 H15 2 0.609537 0.195964 0.266961 11.00000 -1.20000 AFIX 0 C16 1 0.475689 0.156260 0.298251 11.00000 0.02567 0.01997 = 0.02097 -0.00846 -0.00435 0.00643 AFIX 43 H16 2 0.491370 0.122047 0.257401 11.00000 -1.20000 AFIX 0 C17 1 0.383408 0.162100 0.351818 11.00000 0.01945 0.01556 = 0.02114 -0.00427 -0.00633 0.00031 AFIX 43 H17 2 0.335801 0.131101 0.348293 11.00000 -1.20000 AFIX 0 C18 1 0.213234 0.105277 0.529180 11.00000 0.01884 0.01528 = 0.01628 -0.00711 -0.00744 -0.00212 C19 1 0.119960 0.078704 0.562405 11.00000 0.02005 0.01933 = 0.02318 -0.00763 -0.00820 -0.00140 AFIX 43 H19 2 0.067544 0.121119 0.557808 11.00000 -1.20000 AFIX 0 C20 1 0.103095 -0.008915 0.602013 11.00000 0.02407 0.02304 = 0.02531 -0.00203 -0.00494 -0.01082 AFIX 43 H20 2 0.039305 -0.026356 0.623982 11.00000 -1.20000 AFIX 0 C21 1 0.178514 -0.071087 0.609752 11.00000 0.03983 0.01548 = 0.02434 -0.00167 -0.01102 -0.00773 AFIX 43 H21 2 0.166646 -0.131242 0.636647 11.00000 -1.20000 AFIX 0 C22 1 0.271105 -0.045782 0.578401 11.00000 0.02641 0.01884 = 0.02382 -0.00433 -0.01180 0.00274 AFIX 43 H22 2 0.322903 -0.088434 0.584372 11.00000 -1.20000 AFIX 0 C23 1 0.288880 0.041983 0.538072 11.00000 0.02046 0.01901 = 0.02120 -0.00587 -0.00943 -0.00207 AFIX 43 H23 2 0.352838 0.058978 0.516451 11.00000 -1.20000 AFIX 0 C24 1 0.229682 0.273659 0.561171 11.00000 0.01487 0.01617 = 0.01753 -0.00543 -0.00917 0.00093 AFIX 23 H24A 2 0.255285 0.332749 0.535493 11.00000 -1.20000 H24B 2 0.161480 0.283477 0.594220 11.00000 -1.20000 AFIX 0 C25 1 0.350008 0.271674 0.622152 11.00000 0.01458 0.01982 = 0.01102 -0.00398 -0.00583 -0.00320 C26 1 0.326529 0.354617 0.643298 11.00000 0.01596 0.01735 = 0.01133 -0.00467 -0.00638 0.00161 C27 1 0.401557 0.401714 0.636909 11.00000 0.02058 0.01616 = 0.01570 -0.00737 -0.00788 0.00068 AFIX 43 H27 2 0.386656 0.458579 0.650151 11.00000 -1.20000 AFIX 0 C28 1 0.497061 0.368931 0.612009 11.00000 0.01815 0.01685 = 0.01484 -0.00380 -0.00797 -0.00159 C29 1 0.515274 0.282520 0.599893 11.00000 0.01242 0.02078 = 0.01436 -0.00357 -0.00606 0.00020 AFIX 43 H29 2 0.579663 0.256998 0.586591 11.00000 -1.20000 AFIX 0 C30 1 0.443847 0.232067 0.606342 11.00000 0.01759 0.01836 = 0.01068 -0.00390 -0.00645 -0.00029 C31 1 0.580486 0.418974 0.604576 11.00000 0.01803 0.02176 = 0.02888 -0.00927 -0.01134 -0.00150 C32 1 0.664136 0.409624 0.524932 11.00000 0.02041 0.03215 = 0.04902 -0.01996 -0.00077 -0.00808 AFIX 137 H32A 2 0.688885 0.347092 0.528938 11.00000 -1.50000 H32B 2 0.715431 0.445547 0.518438 11.00000 -1.50000 H32C 2 0.641295 0.430285 0.476762 11.00000 -1.50000 AFIX 0 C33 1 0.613073 0.379072 0.680305 11.00000 0.05008 0.03555 = 0.05208 -0.00473 -0.03808 -0.01031 AFIX 137 H33A 2 0.559308 0.384036 0.730866 11.00000 -1.50000 H33B 2 0.665804 0.411223 0.677256 11.00000 -1.50000 H33C 2 0.635089 0.316266 0.681549 11.00000 -1.50000 AFIX 0 C34 1 0.552632 0.518230 0.600830 11.00000 0.02341 0.02317 = 0.04369 -0.01353 -0.01169 -0.00569 AFIX 137 H34A 2 0.526840 0.543940 0.554822 11.00000 -1.50000 H34B 2 0.609429 0.548104 0.592046 11.00000 -1.50000 H34C 2 0.503781 0.526249 0.653223 11.00000 -1.50000 AFIX 0 C35 1 0.223574 0.392918 0.677997 11.00000 0.01472 0.02250 = 0.01621 -0.00898 -0.00723 0.00237 AFIX 23 H35A 2 0.210990 0.447950 0.638612 11.00000 -1.20000 H35B 2 0.178576 0.349612 0.684225 11.00000 -1.20000 AFIX 0 C36 1 0.187721 0.346530 0.833473 11.00000 0.00987 0.01954 = 0.01874 -0.00790 -0.00565 0.00287 C37 1 0.206473 0.413642 0.761627 11.00000 0.00880 0.02276 = 0.01580 -0.00906 -0.00606 0.00262 C38 1 0.215483 0.499299 0.767572 11.00000 0.01130 0.02126 = 0.01496 -0.00590 -0.00393 0.00281 AFIX 43 H38 2 0.228157 0.545529 0.718735 11.00000 -1.20000 AFIX 0 C39 1 0.206428 0.518787 0.842925 11.00000 0.01208 0.02067 = 0.02188 -0.00867 -0.00768 0.00118 C40 1 0.195507 0.447687 0.911803 11.00000 0.01452 0.02685 = 0.01839 -0.01236 -0.00595 0.00277 AFIX 43 H40 2 0.192852 0.458790 0.963089 11.00000 -1.20000 AFIX 0 C41 1 0.188361 0.361479 0.908587 11.00000 0.01046 0.02259 = 0.01648 -0.00581 -0.00399 0.00183 C42 1 0.210097 0.612532 0.852914 11.00000 0.02313 0.02320 = 0.02266 -0.01033 -0.00855 -0.00299 C43 1 0.300420 0.615493 0.874734 11.00000 0.04377 0.03090 = 0.05164 -0.00949 -0.03009 -0.00806 AFIX 137 H43A 2 0.357476 0.600493 0.830202 11.00000 -1.50000 H43B 2 0.298329 0.572500 0.926968 11.00000 -1.50000 H43C 2 0.303150 0.675376 0.880972 11.00000 -1.50000 AFIX 0 C44 1 0.211911 0.683260 0.774225 11.00000 0.03002 0.02182 = 0.03062 -0.01009 -0.00993 -0.00410 AFIX 137 H44A 2 0.212171 0.742063 0.784021 11.00000 -1.50000 H44B 2 0.154943 0.681445 0.759212 11.00000 -1.50000 H44C 2 0.269785 0.671768 0.728824 11.00000 -1.50000 AFIX 0 C45 1 0.120463 0.635492 0.923298 11.00000 0.04499 0.02692 = 0.02980 -0.01565 -0.00311 0.00053 AFIX 137 H45A 2 0.122253 0.695808 0.929000 11.00000 -1.50000 H45B 2 0.119478 0.593054 0.975581 11.00000 -1.50000 H45C 2 0.062652 0.632215 0.910076 11.00000 -1.50000 AFIX 0 C46 1 0.072785 0.241362 0.874846 11.00000 0.02555 0.02634 = 0.02838 -0.00557 -0.00943 -0.00711 AFIX 23 H46A 2 0.046132 0.272476 0.921192 11.00000 -1.20000 H46B 2 0.072035 0.176619 0.899047 11.00000 -1.20000 AFIX 0 C47 1 0.009710 0.267298 0.820016 11.00000 0.02562 0.03281 = 0.03368 -0.00543 -0.01270 -0.00473 AFIX 23 H47A 2 -0.058225 0.263448 0.855526 11.00000 -1.20000 H47B 2 0.017987 0.329949 0.789536 11.00000 -1.20000 AFIX 0 C48 1 0.031323 0.209832 0.758155 11.00000 0.03716 0.04121 = 0.03676 -0.00783 -0.01779 -0.01008 AFIX 137 H48A 2 0.100405 0.206174 0.728267 11.00000 -1.50000 H48B 2 -0.003682 0.235919 0.718489 11.00000 -1.50000 H48C 2 0.011295 0.150051 0.787500 11.00000 -1.50000 AFIX 0 C49 1 0.190655 0.285494 0.981847 11.00000 0.01826 0.02634 = 0.01507 -0.00784 -0.00602 0.00219 AFIX 23 H49A 2 0.147359 0.240841 0.987612 11.00000 -1.20000 H49B 2 0.167740 0.308044 1.033470 11.00000 -1.20000 AFIX 0 C50 1 0.318564 0.156790 0.954377 11.00000 0.02009 0.02320 = 0.01255 -0.00158 -0.00839 -0.00429 C51 1 0.414418 0.122724 0.933088 11.00000 0.02034 0.01931 = 0.01051 0.00139 -0.00578 -0.00106 C52 1 0.483071 0.172890 0.935417 11.00000 0.01796 0.02367 = 0.01440 -0.00323 -0.00578 0.00005 AFIX 43 H52 2 0.548361 0.149869 0.922038 11.00000 -1.20000 AFIX 0 C53 1 0.458398 0.255106 0.956683 11.00000 0.01948 0.02412 = 0.01387 -0.00427 -0.00408 -0.00386 C54 1 0.363424 0.289362 0.970522 11.00000 0.02374 0.02182 = 0.01416 -0.00656 -0.00665 0.00003 AFIX 43 H54 2 0.346099 0.347319 0.981217 11.00000 -1.20000 AFIX 0 C55 1 0.292562 0.242167 0.969351 11.00000 0.01968 0.02383 = 0.01072 -0.00413 -0.00686 0.00161 C56 1 0.530706 0.306460 0.968444 11.00000 0.02221 0.03067 = 0.01942 -0.00860 -0.00437 -0.00522 C57 1 0.499228 0.313180 1.059112 11.00000 0.03210 0.06895 = 0.02584 -0.01414 -0.00976 -0.02159 AFIX 137 H57A 2 0.500260 0.253412 1.094713 11.00000 -1.50000 H57B 2 0.434014 0.342143 1.074529 11.00000 -1.50000 H57C 2 0.543204 0.348298 1.066298 11.00000 -1.50000 AFIX 0 C58 1 0.534104 0.400969 0.914490 11.00000 0.05536 0.03530 = 0.04356 -0.00250 -0.02292 -0.01767 AFIX 137 H58A 2 0.579427 0.432717 0.923798 11.00000 -1.50000 H58B 2 0.470066 0.432350 0.929317 11.00000 -1.50000 H58C 2 0.554994 0.398365 0.855803 11.00000 -1.50000 AFIX 0 C59 1 0.632119 0.260954 0.946122 11.00000 0.02267 0.05004 = 0.07454 -0.03120 -0.00897 -0.00788 AFIX 137 H59A 2 0.675254 0.295067 0.955590 11.00000 -1.50000 H59B 2 0.654266 0.257898 0.887495 11.00000 -1.50000 H59C 2 0.631991 0.200662 0.980940 11.00000 -1.50000 AFIX 0 C60 1 0.211290 0.056473 1.047579 11.00000 0.04561 0.05000 = 0.02664 0.00960 -0.01457 -0.02426 AFIX 23 H60A 2 0.184277 0.099515 1.083812 11.00000 -1.20000 H60B 2 0.264184 0.018859 1.064814 11.00000 -1.20000 AFIX 0 C61 1 0.135140 -0.000441 1.056904 11.00000 0.14911 0.14564 = 0.06619 0.05647 -0.07239 -0.12786 AFIX 23 H61A 2 0.105539 -0.022082 1.117535 11.00000 -1.20000 H61B 2 0.085599 0.040910 1.037676 11.00000 -1.20000 AFIX 0 C62 1 0.143985 -0.059882 1.029259 11.00000 0.45377 0.38904 = 0.04579 0.01313 -0.03298 -0.38501 AFIX 33 H62A 2 0.151149 -0.039716 0.969985 11.00000 -1.50000 H62B 2 0.087301 -0.093848 1.057670 11.00000 -1.50000 H62C 2 0.201192 -0.097744 1.036094 11.00000 -1.50000 AFIX 0 C63 1 0.445815 0.034930 0.905997 11.00000 0.02407 0.01708 = 0.01945 -0.00414 -0.00846 0.00118 AFIX 23 H63A 2 0.388482 0.004690 0.914869 11.00000 -1.20000 H63B 2 0.483404 -0.004060 0.940300 11.00000 -1.20000 AFIX 0 C64 1 0.464045 0.073272 0.751972 11.00000 0.01619 0.01185 = 0.02354 -0.00760 -0.00802 0.00174 C65 1 0.518665 0.092690 0.668779 11.00000 0.02005 0.01100 = 0.02195 -0.00779 -0.01036 0.00183 C66 1 0.618507 0.089081 0.647733 11.00000 0.01858 0.01319 = 0.01933 -0.00513 -0.00694 0.00062 AFIX 43 H66 2 0.656424 0.100319 0.590742 11.00000 -1.20000 AFIX 0 C67 1 0.663925 0.069426 0.708171 11.00000 0.01977 0.01393 = 0.02425 -0.00649 -0.00981 0.00328 C68 1 0.605829 0.048581 0.791225 11.00000 0.02412 0.01527 = 0.02096 -0.00457 -0.01271 0.00241 AFIX 43 H68 2 0.635455 0.032913 0.833362 11.00000 -1.20000 AFIX 0 C69 1 0.506635 0.049832 0.814665 11.00000 0.02082 0.01046 = 0.02186 -0.00621 -0.00886 0.00130 C70 1 0.771934 0.076616 0.687244 11.00000 0.01939 0.01925 = 0.02796 -0.00650 -0.01058 0.00205 C71 1 0.818619 -0.008808 0.727853 11.00000 0.01945 0.03282 = 0.02885 -0.00459 -0.00649 0.00568 AFIX 137 H71A 2 0.815785 -0.057538 0.703547 11.00000 -1.50000 H71B 2 0.784343 -0.023014 0.787704 11.00000 -1.50000 H71C 2 0.885778 -0.000857 0.718447 11.00000 -1.50000 AFIX 0 C72 1 0.784734 0.152867 0.721854 11.00000 0.02275 0.03955 = 0.07397 -0.02969 -0.01733 -0.00071 AFIX 137 H72A 2 0.853272 0.157252 0.710112 11.00000 -1.50000 H72B 2 0.752420 0.140974 0.782049 11.00000 -1.50000 H72C 2 0.756663 0.208939 0.695443 11.00000 -1.50000 AFIX 0 C73 1 0.824214 0.094867 0.594024 11.00000 0.01774 0.05215 = 0.02921 0.00194 -0.00569 -0.00601 AFIX 137 H73A 2 0.892609 0.098550 0.583577 11.00000 -1.50000 H73B 2 0.797282 0.151237 0.567007 11.00000 -1.50000 H73C 2 0.816393 0.046556 0.571501 11.00000 -1.50000 AFIX 0 C74 1 0.323459 0.004159 0.779741 11.00000 0.02140 0.01697 = 0.02648 -0.00534 -0.00771 -0.00188 AFIX 23 H74A 2 0.334065 -0.042810 0.826648 11.00000 -1.20000 H74B 2 0.354211 -0.017854 0.728031 11.00000 -1.20000 AFIX 0 C75 1 0.217499 0.025373 0.793596 11.00000 0.02014 0.03280 = 0.03260 -0.01008 -0.00730 -0.00177 AFIX 23 H75A 2 0.207630 0.066783 0.743402 11.00000 -1.20000 H75B 2 0.189073 0.055367 0.840630 11.00000 -1.20000 AFIX 0 C76 1 0.167089 -0.057651 0.812120 11.00000 0.02777 0.04805 = 0.04396 -0.01076 -0.00471 -0.01543 AFIX 137 H76A 2 0.198131 -0.089743 0.767530 11.00000 -1.50000 H76B 2 0.099632 -0.041141 0.815820 11.00000 -1.50000 H76C 2 0.170821 -0.095900 0.865021 11.00000 -1.50000 AFIX 0 C77 1 0.469856 0.134212 0.603487 11.00000 0.01752 0.01654 = 0.01672 -0.00578 -0.00856 0.00117 AFIX 23 H77A 2 0.411338 0.104178 0.615596 11.00000 -1.20000 H77B 2 0.513699 0.128414 0.547727 11.00000 -1.20000 AFIX 0 IR1 3 0.028979 0.410445 0.312337 11.00000 0.01156 0.01525 = 0.01447 -0.00594 -0.00591 0.00094 IR2 3 0.218278 0.428350 0.273609 11.00000 0.01210 0.01431 = 0.01304 -0.00423 -0.00490 -0.00127 IR3 3 0.161069 0.283430 0.251829 11.00000 0.01338 0.01554 = 0.01408 -0.00727 -0.00539 0.00034 IR4 3 0.127267 0.305210 0.411857 11.00000 0.01090 0.01321 = 0.01224 -0.00494 -0.00486 -0.00062 O1 4 0.018421 0.503640 0.138698 11.00000 0.01972 0.03929 = 0.02057 -0.00142 -0.00772 0.00194 O2 4 -0.029057 0.567791 0.396103 11.00000 0.02452 0.02923 = 0.03400 -0.01779 -0.00791 0.00155 O3 4 -0.143070 0.297744 0.397501 11.00000 0.02323 0.03306 = 0.02969 -0.00603 -0.00731 -0.00785 O4 4 0.435576 0.400972 0.233234 11.00000 0.01476 0.03138 = 0.02511 -0.00545 -0.00537 -0.00105 O5 4 0.197597 0.629845 0.225011 11.00000 0.03335 0.01865 = 0.03988 -0.00043 -0.01625 -0.00152 O6 4 0.239680 0.429450 0.094244 11.00000 0.02516 0.02769 = 0.01586 -0.00691 -0.00612 -0.00211 O7 4 0.034435 0.212628 0.184963 11.00000 0.02604 0.03868 = 0.03262 -0.01772 -0.01232 -0.00429 O8 4 0.339401 0.166291 0.180296 11.00000 0.02044 0.02837 = 0.02863 -0.01308 -0.00157 0.00362 O9 4 0.179599 0.471208 0.444561 11.00000 0.02717 0.02170 = 0.01746 -0.00633 -0.00614 -0.00787 O10 4 0.053197 0.139764 0.400453 11.00000 0.02916 0.02591 = 0.01934 -0.00853 -0.00559 -0.01008 O11 4 -0.046140 0.294216 0.564735 11.00000 0.01983 0.03015 = 0.02192 -0.00876 -0.00066 -0.00470 O12 4 0.280821 0.225080 0.616453 11.00000 0.01494 0.01678 = 0.01732 -0.00369 -0.00997 -0.00145 O13 4 0.171522 0.262938 0.829994 11.00000 0.01971 0.01880 = 0.02127 -0.00826 -0.00804 0.00198 O14 4 0.247655 0.103470 0.962474 11.00000 0.02173 0.02329 = 0.01870 -0.00147 -0.00766 -0.00518 O15 4 0.364555 0.082901 0.773501 11.00000 0.01521 0.01548 = 0.02393 -0.00676 -0.00630 0.00085 P1 5 0.235206 0.220687 0.477503 11.00000 0.01114 0.01349 = 0.01400 -0.00489 -0.00524 -0.00070 HKLF 4 REM katz19 in P-1 REM R1 = 0.0165 for 12731 Fo > 4sig(Fo) and 0.0187 for all 13544 data REM 888 parameters refined using 0 restraints END WGHT 0.0162 8.1032 REM Highest difference peak 1.831, deepest hole -1.698, 1-sigma level 0.091 Q1 1 0.1621 -0.0777 1.0257 11.00000 0.05 1.83 Q2 1 -0.0155 0.4030 0.3647 11.00000 0.05 1.44 Q3 1 0.0720 0.0069 1.0295 11.00000 0.05 1.24 Q4 1 0.1703 0.4248 0.3188 11.00000 0.05 1.23 Q5 1 0.0799 0.2876 0.4577 11.00000 0.05 1.14 ; # Attachment '- cif_3.cif' data_katz16 _database_code_depnum_ccdc_archive 'CCDC 844365' #TrackingRef '- cif_3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; katz16 ; _chemical_name_common AO_050c _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C210 H258 Cl9 Ir4 O21 P3' _chemical_formula_weight 4298.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 12.4374(3) _cell_length_b 77.8314(17) _cell_length_c 21.2377(5) _cell_angle_alpha 90.00 _cell_angle_beta 99.6140(10) _cell_angle_gamma 90.00 _cell_volume 20269.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9023 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 29.21 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.409 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8768 _exptl_absorpt_coefficient_mu 2.822 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6769 _exptl_absorpt_correction_T_max 0.8489 _exptl_absorpt_process_details SADABS _diffrn_refln_scan_width 0.5 _diffrn_refln_scan_rate 30 _space_group.centring_type primitive _space_group.IT_number 14 _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'ImuS sealed tube' _diffrn_radiation_monochromator 'QUAZAR multilayer mirrors' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_reflns_number 167022 _diffrn_reflns_av_R_equivalents 0.1232 _diffrn_reflns_av_sigmaI/netI 0.1169 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -93 _diffrn_reflns_limit_k_max 93 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.10 _diffrn_reflns_theta_max 25.38 _reflns_number_total 37037 _reflns_number_gt 24728 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution SIR-2008 _computing_structure_refinement SHELXL-97 _computing_molecular_graphics ORTEP-32 _computing_publication_material WinGX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0072P)^2^+140.0778P] 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 37037 _refine_ls_number_parameters 2212 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1090 _refine_ls_R_factor_gt 0.0625 _refine_ls_wR_factor_ref 0.1119 _refine_ls_wR_factor_gt 0.0977 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _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 C1 C 0.8691(7) 0.10575(10) 0.1079(4) 0.022(2) Uani 1 1 d . . . C2 C 0.6229(7) 0.10080(10) 0.0806(4) 0.021(2) Uani 1 1 d . . . C3 C 0.7630(7) 0.08965(12) 0.2027(5) 0.025(2) Uani 1 1 d . . . C4 C 0.7073(7) 0.16702(13) 0.1386(4) 0.023(2) Uani 1 1 d . . . C5 C 0.5591(7) 0.13711(11) 0.1220(4) 0.020(2) Uani 1 1 d . . . C6 C 0.5668(7) 0.14683(11) 0.2568(4) 0.020(2) Uani 1 1 d . . . C7 C 0.7402(7) 0.11838(11) 0.2891(4) 0.021(2) Uani 1 1 d . . . C8 C 0.9735(7) 0.11758(11) 0.2511(4) 0.021(2) Uani 1 1 d . . . C9 C 0.8896(7) 0.14195(10) 0.1487(4) 0.0175(19) Uani 1 1 d . . . C10 C 0.7541(7) 0.16863(11) -0.0053(4) 0.021(2) Uani 1 1 d . . . C11 C 0.6979(8) 0.17711(12) -0.0575(5) 0.034(2) Uani 1 1 d . . . H11 H 0.6380 0.1717 -0.0835 0.040 Uiso 1 1 calc R . . C12 C 0.7275(8) 0.19311(13) -0.0719(5) 0.042(3) Uani 1 1 d . . . H12 H 0.6864 0.1989 -0.1073 0.050 Uiso 1 1 calc R . . C13 C 0.8169(8) 0.20131(13) -0.0361(5) 0.043(3) Uani 1 1 d . . . H13 H 0.8383 0.2124 -0.0478 0.051 Uiso 1 1 calc R . . C14 C 0.8736(7) 0.19312(12) 0.0164(5) 0.029(2) Uani 1 1 d . . . H14 H 0.9342 0.1985 0.0419 0.034 Uiso 1 1 calc R . . C15 C 0.8413(7) 0.17689(11) 0.0316(4) 0.024(2) Uani 1 1 d . . . H15 H 0.8797 0.1713 0.0683 0.029 Uiso 1 1 calc R . . C16 C 0.8123(4) 0.13357(6) -0.0224(3) 0.020(2) Uani 1 1 d G . . C17 C 0.9057(4) 0.14072(5) -0.0395(3) 0.027(2) Uani 1 1 d G . . H17 H 0.9225 0.1525 -0.0307 0.033 Uiso 1 1 calc R . . C18 C 0.9745(4) 0.13067(7) -0.0695(3) 0.025(2) Uani 1 1 d G . . H18 H 1.0384 0.1356 -0.0811 0.030 Uiso 1 1 calc R . . C19 C 0.9499(4) 0.11347(7) -0.0823(3) 0.031(2) Uani 1 1 d G . . H19 H 0.9970 0.1066 -0.1028 0.037 Uiso 1 1 calc R . . C20 C 0.8565(4) 0.10632(5) -0.0653(3) 0.025(2) Uani 1 1 d G . . H20 H 0.8397 0.0946 -0.0741 0.030 Uiso 1 1 calc R . . C21 C 0.7877(3) 0.11637(7) -0.0353(3) 0.022(2) Uani 1 1 d G . . H21 H 0.7238 0.1115 -0.0236 0.026 Uiso 1 1 calc R . . C22 C 0.5843(6) 0.14193(11) -0.0264(4) 0.0167(19) Uani 1 1 d . . . H22A H 0.5634 0.1305 -0.0123 0.020 Uiso 1 1 calc R . . H22B H 0.5334 0.1503 -0.0125 0.020 Uiso 1 1 calc R . . C23 C 0.5609(7) 0.12574(11) -0.1234(4) 0.0189(19) Uani 1 1 d . . . C24 C 0.6312(6) 0.12249(11) -0.1675(4) 0.019(2) Uani 1 1 d . . . C25 C 0.6362(7) 0.10580(11) -0.1907(4) 0.022(2) Uani 1 1 d . . . H25 H 0.6843 0.1034 -0.2200 0.027 Uiso 1 1 calc R . . C26 C 0.5727(7) 0.09233(11) -0.1723(4) 0.019(2) Uani 1 1 d . . . C27 C 0.4975(6) 0.09670(10) -0.1337(4) 0.020(2) Uani 1 1 d . . . H27 H 0.4502 0.0880 -0.1227 0.023 Uiso 1 1 calc R . . C28 C 0.4885(6) 0.11318(11) -0.1104(4) 0.018(2) Uani 1 1 d . . . C29 C 0.5912(8) 0.07385(12) -0.1925(5) 0.034(3) Uani 1 1 d . . . C30 C 0.6908(12) 0.06719(17) -0.1460(8) 0.118(7) Uani 1 1 d . . . H30A H 0.7510 0.0754 -0.1442 0.177 Uiso 1 1 calc R . . H30B H 0.7132 0.0560 -0.1608 0.177 Uiso 1 1 calc R . . H30C H 0.6716 0.0659 -0.1033 0.177 Uiso 1 1 calc R . . C31 C 0.6184(12) 0.07242(16) -0.2579(6) 0.085(5) Uani 1 1 d . . . H31A H 0.6829 0.0794 -0.2608 0.127 Uiso 1 1 calc R . . H31B H 0.5567 0.0765 -0.2892 0.127 Uiso 1 1 calc R . . H31C H 0.6336 0.0604 -0.2668 0.127 Uiso 1 1 calc R . . C32 C 0.4955(9) 0.06258(13) -0.1890(6) 0.057(4) Uani 1 1 d . . . H32A H 0.5136 0.0507 -0.1983 0.085 Uiso 1 1 calc R . . H32B H 0.4332 0.0664 -0.2203 0.085 Uiso 1 1 calc R . . H32C H 0.4768 0.0632 -0.1460 0.085 Uiso 1 1 calc R . . C33 C 0.7015(7) 0.13639(11) -0.1909(4) 0.021(2) Uani 1 1 d . . . H33A H 0.6887 0.1475 -0.1708 0.025 Uiso 1 1 calc R . . H33B H 0.7796 0.1334 -0.1785 0.025 Uiso 1 1 calc R . . C34 C 0.6733(7) 0.13796(11) -0.2632(4) 0.019(2) Uani 1 1 d . . . C35 C 0.5750(7) 0.14563(10) -0.2906(4) 0.022(2) Uani 1 1 d . . . C36 C 0.5401(7) 0.14543(11) -0.3573(4) 0.021(2) Uani 1 1 d . . . C37 C 0.6082(8) 0.13760(12) -0.3945(4) 0.029(2) Uani 1 1 d . . . H37 H 0.5861 0.1374 -0.4396 0.035 Uiso 1 1 calc R . . C38 C 0.7060(8) 0.13010(12) -0.3692(4) 0.027(2) Uani 1 1 d . . . C39 C 0.7354(7) 0.13033(12) -0.3032(4) 0.026(2) Uani 1 1 d . . . H39 H 0.8018 0.1249 -0.2847 0.031 Uiso 1 1 calc R . . C40 C 0.7755(8) 0.11980(13) -0.4113(5) 0.035(3) Uani 1 1 d . . . C41 C 0.8930(8) 0.1246(2) -0.3937(6) 0.099(6) Uani 1 1 d . . . H41A H 0.9174 0.1225 -0.3481 0.148 Uiso 1 1 calc R . . H41B H 0.9019 0.1368 -0.4029 0.148 Uiso 1 1 calc R . . H41C H 0.9366 0.1177 -0.4187 0.148 Uiso 1 1 calc R . . C42 C 0.7590(14) 0.10104(14) -0.4009(7) 0.108(7) Uani 1 1 d . . . H42A H 0.7753 0.0985 -0.3551 0.161 Uiso 1 1 calc R . . H42B H 0.8076 0.0944 -0.4234 0.161 Uiso 1 1 calc R . . H42C H 0.6831 0.0980 -0.4174 0.161 Uiso 1 1 calc R . . C43 C 0.7437(9) 0.12355(19) -0.4814(5) 0.075(5) Uani 1 1 d . . . H43A H 0.7536 0.1358 -0.4890 0.112 Uiso 1 1 calc R . . H43B H 0.6670 0.1204 -0.4954 0.112 Uiso 1 1 calc R . . H43C H 0.7897 0.1168 -0.5055 0.112 Uiso 1 1 calc R . . C44 C 0.5189(7) 0.17032(11) -0.2393(4) 0.026(2) Uani 1 1 d . . . H44A H 0.5026 0.1769 -0.2797 0.031 Uiso 1 1 calc R . . H44B H 0.5947 0.1729 -0.2189 0.031 Uiso 1 1 calc R . . C45 C 0.4408(7) 0.17523(12) -0.1955(5) 0.031(2) Uani 1 1 d . . . H45A H 0.3666 0.1714 -0.2145 0.037 Uiso 1 1 calc R . . H45B H 0.4617 0.1692 -0.1542 0.037 Uiso 1 1 calc R . . C46 C 0.4386(9) 0.19420(13) -0.1837(5) 0.046(3) Uani 1 1 d . . . H46A H 0.3866 0.1967 -0.1550 0.069 Uiso 1 1 calc R . . H46B H 0.4164 0.2002 -0.2243 0.069 Uiso 1 1 calc R . . H46C H 0.5115 0.1981 -0.1640 0.069 Uiso 1 1 calc R . . C47 C 0.4268(7) 0.15120(11) -0.3850(4) 0.023(2) Uani 1 1 d . . . H47A H 0.4203 0.1523 -0.4319 0.028 Uiso 1 1 calc R . . H47B H 0.4127 0.1626 -0.3674 0.028 Uiso 1 1 calc R . . C48 C 0.3428(7) 0.13843(12) -0.3695(4) 0.023(2) Uani 1 1 d . . . C49 C 0.2632(7) 0.14272(12) -0.3339(4) 0.023(2) Uani 1 1 d . . . C50 C 0.1958(6) 0.13030(11) -0.3148(4) 0.0197(19) Uani 1 1 d . . . C51 C 0.2024(7) 0.11351(11) -0.3388(4) 0.022(2) Uani 1 1 d . . . H51 H 0.1529 0.1051 -0.3285 0.026 Uiso 1 1 calc R . . C52 C 0.2780(7) 0.10873(12) -0.3767(4) 0.026(2) Uani 1 1 d . . . C53 C 0.3483(7) 0.12163(11) -0.3912(4) 0.023(2) Uani 1 1 d . . . H53 H 0.4016 0.1188 -0.4167 0.028 Uiso 1 1 calc R . . C54 C 0.2826(8) 0.09051(12) -0.3991(5) 0.031(2) Uani 1 1 d . . . C55 C 0.2779(11) 0.07805(14) -0.3466(6) 0.068(4) Uani 1 1 d . . . H55A H 0.2774 0.0663 -0.3634 0.102 Uiso 1 1 calc R . . H55B H 0.2113 0.0800 -0.3285 0.102 Uiso 1 1 calc R . . H55C H 0.3417 0.0796 -0.3132 0.102 Uiso 1 1 calc R . . C56 C 0.1789(12) 0.08704(15) -0.4504(6) 0.078(5) Uani 1 1 d . . . H56A H 0.1797 0.0751 -0.4651 0.117 Uiso 1 1 calc R . . H56B H 0.1789 0.0948 -0.4867 0.117 Uiso 1 1 calc R . . H56C H 0.1133 0.0890 -0.4315 0.117 Uiso 1 1 calc R . . C57 C 0.3805(12) 0.08679(15) -0.4293(8) 0.105(7) Uani 1 1 d . . . H57A H 0.3775 0.0749 -0.4442 0.158 Uiso 1 1 calc R . . H57B H 0.4468 0.0885 -0.3978 0.158 Uiso 1 1 calc R . . H57C H 0.3812 0.0946 -0.4655 0.158 Uiso 1 1 calc R . . C58 C 0.1603(7) 0.16852(11) -0.3488(5) 0.031(2) Uani 1 1 d . . . H58A H 0.0932 0.1640 -0.3356 0.037 Uiso 1 1 calc R . . H58B H 0.1553 0.1667 -0.3954 0.037 Uiso 1 1 calc R . . C59 C 0.1724(9) 0.18729(14) -0.3333(6) 0.049(3) Uani 1 1 d . . . H59A H 0.1030 0.1932 -0.3501 0.059 Uiso 1 1 calc R . . H59B H 0.1859 0.1887 -0.2863 0.059 Uiso 1 1 calc R . . C60 C 0.2609(9) 0.19562(14) -0.3594(6) 0.051(3) Uani 1 1 d . . . H60A H 0.2661 0.2077 -0.3462 0.077 Uiso 1 1 calc R . . H60B H 0.2459 0.1950 -0.4062 0.077 Uiso 1 1 calc R . . H60C H 0.3299 0.1898 -0.3435 0.077 Uiso 1 1 calc R . . C61 C 0.1236(7) 0.13363(11) -0.2649(4) 0.021(2) Uani 1 1 d . . . H61A H 0.1322 0.1457 -0.2502 0.025 Uiso 1 1 calc R . . H61B H 0.0463 0.1318 -0.2840 0.025 Uiso 1 1 calc R . . C62 C 0.1552(6) 0.12163(10) -0.2090(4) 0.0162(19) Uani 1 1 d . . . C63 C 0.2429(6) 0.12557(11) -0.1605(4) 0.019(2) Uani 1 1 d . . . C64 C 0.2866(7) 0.11313(11) -0.1172(4) 0.019(2) Uani 1 1 d . . . C65 C 0.2368(7) 0.09719(11) -0.1180(4) 0.020(2) Uani 1 1 d . . . H65 H 0.2660 0.0889 -0.0872 0.024 Uiso 1 1 calc R . . C66 C 0.1439(7) 0.09291(11) -0.1634(4) 0.025(2) Uani 1 1 d . . . C67 C 0.1063(6) 0.10551(10) -0.2079(4) 0.0172(19) Uani 1 1 d . . . H67 H 0.0442 0.1030 -0.2391 0.021 Uiso 1 1 calc R . . C68 C 0.0921(7) 0.07526(12) -0.1642(5) 0.030(2) Uani 1 1 d . . . C69 C 0.1737(8) 0.06171(12) -0.1821(5) 0.042(3) Uani 1 1 d . . . H69A H 0.1421 0.0502 -0.1810 0.064 Uiso 1 1 calc R . . H69B H 0.2419 0.0623 -0.1514 0.064 Uiso 1 1 calc R . . H69C H 0.1886 0.0641 -0.2251 0.064 Uiso 1 1 calc R . . C70 C -0.0141(8) 0.07410(14) -0.2109(5) 0.052(3) Uani 1 1 d . . . H70A H -0.0452 0.0626 -0.2089 0.077 Uiso 1 1 calc R . . H70B H -0.0003 0.0763 -0.2542 0.077 Uiso 1 1 calc R . . H70C H -0.0656 0.0827 -0.1996 0.077 Uiso 1 1 calc R . . C71 C 0.0682(8) 0.07022(12) -0.0967(5) 0.038(3) Uani 1 1 d . . . H71A H 0.0358 0.0587 -0.0985 0.057 Uiso 1 1 calc R . . H71B H 0.0174 0.0785 -0.0832 0.057 Uiso 1 1 calc R . . H71C H 0.1365 0.0702 -0.0660 0.057 Uiso 1 1 calc R . . C72 C 0.2550(7) 0.15295(11) -0.1129(5) 0.029(2) Uani 1 1 d . . . H72A H 0.3148 0.1610 -0.0970 0.035 Uiso 1 1 calc R . . H72B H 0.2400 0.1461 -0.0761 0.035 Uiso 1 1 calc R . . C73 C 0.1535(9) 0.16315(13) -0.1399(5) 0.043(3) Uani 1 1 d . . . H73A H 0.0928 0.1552 -0.1557 0.051 Uiso 1 1 calc R . . H73B H 0.1679 0.1703 -0.1761 0.051 Uiso 1 1 calc R . . C74 C 0.1220(11) 0.17464(15) -0.0875(6) 0.074(4) Uani 1 1 d . . . H74A H 0.0561 0.1812 -0.1046 0.112 Uiso 1 1 calc R . . H74B H 0.1817 0.1826 -0.0726 0.112 Uiso 1 1 calc R . . H74C H 0.1079 0.1675 -0.0517 0.112 Uiso 1 1 calc R . . C75 C 0.3937(6) 0.11669(11) -0.0737(4) 0.020(2) Uani 1 1 d . . . H75A H 0.4007 0.1092 -0.0356 0.024 Uiso 1 1 calc R . . H75B H 0.3960 0.1288 -0.0593 0.024 Uiso 1 1 calc R . . C76 C 0.4234(6) 0.11587(10) 0.3042(4) 0.0157(19) Uani 1 1 d . . . C77 C 0.4932(7) 0.12049(13) 0.3582(5) 0.036(3) Uani 1 1 d . . . H77 H 0.5692 0.1214 0.3575 0.043 Uiso 1 1 calc R . . C78 C 0.4525(8) 0.12389(17) 0.4144(5) 0.056(4) Uani 1 1 d . . . H78 H 0.5013 0.1273 0.4516 0.068 Uiso 1 1 calc R . . C79 C 0.3448(7) 0.12240(13) 0.4168(4) 0.033(3) Uani 1 1 d . . . H79 H 0.3185 0.1248 0.4554 0.040 Uiso 1 1 calc R . . C80 C 0.2740(7) 0.11743(11) 0.3636(4) 0.026(2) Uani 1 1 d . . . H80 H 0.1986 0.1162 0.3654 0.032 Uiso 1 1 calc R . . C81 C 0.3123(7) 0.11413(10) 0.3064(4) 0.019(2) Uani 1 1 d . . . H81 H 0.2631 0.1107 0.2693 0.023 Uiso 1 1 calc R . . C82 C 0.3589(7) 0.11675(11) 0.1677(4) 0.020(2) Uani 1 1 d . . . C83 C 0.2998(7) 0.13177(14) 0.1713(4) 0.033(3) Uani 1 1 d . . . H83 H 0.3172 0.1388 0.2080 0.040 Uiso 1 1 calc R . . C84 C 0.2170(8) 0.13678(14) 0.1233(5) 0.038(3) Uani 1 1 d . . . H84 H 0.1786 0.1472 0.1259 0.046 Uiso 1 1 calc R . . C85 C 0.1919(8) 0.12600(16) 0.0713(5) 0.045(3) Uani 1 1 d . . . H85 H 0.1322 0.1288 0.0389 0.054 Uiso 1 1 calc R . . C86 C 0.2504(8) 0.11129(14) 0.0647(5) 0.041(3) Uani 1 1 d . . . H86 H 0.2329 0.1044 0.0273 0.049 Uiso 1 1 calc R . . C87 C 0.3357(7) 0.10645(13) 0.1130(4) 0.030(2) Uani 1 1 d . . . H87 H 0.3771 0.0964 0.1088 0.036 Uiso 1 1 calc R . . C88 C 0.5013(6) 0.08919(10) 0.2286(4) 0.0168(19) Uani 1 1 d . . . H88A H 0.5247 0.0862 0.1877 0.020 Uiso 1 1 calc R . . H88B H 0.5623 0.0865 0.2635 0.020 Uiso 1 1 calc R . . C89 C 0.3892(7) 0.06562(10) 0.1914(4) 0.0172(19) Uani 1 1 d . . . C90 C 0.2872(7) 0.06501(10) 0.1520(4) 0.0168(19) Uani 1 1 d . . . C91 C 0.2732(7) 0.05371(11) 0.1001(4) 0.021(2) Uani 1 1 d . . . H91 H 0.2045 0.0534 0.0727 0.026 Uiso 1 1 calc R . . C92 C 0.3557(7) 0.04296(10) 0.0869(4) 0.021(2) Uani 1 1 d . . . C93 C 0.4504(7) 0.04260(10) 0.1316(4) 0.022(2) Uani 1 1 d . . . H93 H 0.5053 0.0345 0.1263 0.026 Uiso 1 1 calc R . . C94 C 0.4687(7) 0.05351(11) 0.1839(4) 0.020(2) Uani 1 1 d . . . C95 C 0.3469(8) 0.03372(11) 0.0219(4) 0.025(2) Uani 1 1 d . . . C96 C 0.4101(9) 0.01678(15) 0.0292(5) 0.058(4) Uani 1 1 d . . . H96A H 0.3786 0.0092 0.0580 0.087 Uiso 1 1 calc R . . H96B H 0.4866 0.0190 0.0469 0.087 Uiso 1 1 calc R . . H96C H 0.4054 0.0113 -0.0127 0.087 Uiso 1 1 calc R . . C97 C 0.2303(8) 0.02960(15) -0.0083(5) 0.052(3) Uani 1 1 d . . . H97A H 0.1881 0.0403 -0.0151 0.077 Uiso 1 1 calc R . . H97B H 0.1975 0.0220 0.0200 0.077 Uiso 1 1 calc R . . H97C H 0.2301 0.0239 -0.0495 0.077 Uiso 1 1 calc R . . C98 C 0.3981(11) 0.04545(16) -0.0230(5) 0.069(4) Uani 1 1 d . . . H98A H 0.3601 0.0565 -0.0269 0.104 Uiso 1 1 calc R . . H98B H 0.3917 0.0401 -0.0651 0.104 Uiso 1 1 calc R . . H98C H 0.4753 0.0473 -0.0055 0.104 Uiso 1 1 calc R . . C99 C 0.1901(6) 0.07613(11) 0.1641(4) 0.022(2) Uani 1 1 d . . . H99A H 0.2134 0.0837 0.2014 0.027 Uiso 1 1 calc R . . H99B H 0.1662 0.0835 0.1265 0.027 Uiso 1 1 calc R . . C100 C 0.0955(7) 0.06504(11) 0.1762(4) 0.018(2) Uani 1 1 d . . . C101 C 0.0947(6) 0.05624(11) 0.2340(4) 0.019(2) Uani 1 1 d . . . C102 C 0.0129(7) 0.04456(11) 0.2398(4) 0.019(2) Uani 1 1 d . . . C103 C -0.0692(7) 0.04189(11) 0.1890(4) 0.023(2) Uani 1 1 d . . . H103 H -0.1257 0.0340 0.1937 0.028 Uiso 1 1 calc R . . C104 C -0.0726(6) 0.05037(11) 0.1303(4) 0.019(2) Uani 1 1 d . . . C105 C 0.0106(7) 0.06181(11) 0.1257(4) 0.021(2) Uani 1 1 d . . . H105 H 0.0100 0.0677 0.0866 0.025 Uiso 1 1 calc R . . C106 C -0.1616(7) 0.04635(11) 0.0725(4) 0.022(2) Uani 1 1 d . . . C107 C -0.2515(11) 0.0585(2) 0.0689(8) 0.177(12) Uani 1 1 d . . . H10A H -0.2230 0.0702 0.0710 0.265 Uiso 1 1 calc R . . H10B H -0.2906 0.0565 0.1047 0.265 Uiso 1 1 calc R . . H10C H -0.3016 0.0568 0.0285 0.265 Uiso 1 1 calc R . . C108 C -0.2084(16) 0.02920(18) 0.0741(7) 0.155(10) Uani 1 1 d . . . H10D H -0.1495 0.0207 0.0828 0.232 Uiso 1 1 calc R . . H10E H -0.2537 0.0267 0.0328 0.232 Uiso 1 1 calc R . . H10F H -0.2533 0.0287 0.1078 0.232 Uiso 1 1 calc R . . C109 C -0.1178(11) 0.0467(3) 0.0124(6) 0.151(10) Uani 1 1 d . . . H10G H -0.0656 0.0373 0.0121 0.227 Uiso 1 1 calc R . . H10H H -0.0810 0.0577 0.0087 0.227 Uiso 1 1 calc R . . H10I H -0.1776 0.0454 -0.0237 0.227 Uiso 1 1 calc R . . C110 C 0.1971(8) 0.07410(11) 0.3153(5) 0.030(2) Uani 1 1 d . . . H11A H 0.1556 0.0831 0.2885 0.037 Uiso 1 1 calc R . . H11B H 0.2755 0.0771 0.3205 0.037 Uiso 1 1 calc R . . C111 C 0.1617(8) 0.07376(13) 0.3799(5) 0.040(3) Uani 1 1 d . . . H11C H 0.1831 0.0626 0.4006 0.048 Uiso 1 1 calc R . . H11D H 0.2010 0.0829 0.4069 0.048 Uiso 1 1 calc R . . C112 C 0.0411(8) 0.07626(12) 0.3772(5) 0.040(3) Uani 1 1 d . . . H11E H 0.0238 0.0759 0.4205 0.059 Uiso 1 1 calc R . . H11F H 0.0014 0.0671 0.3513 0.059 Uiso 1 1 calc R . . H11G H 0.0194 0.0874 0.3579 0.059 Uiso 1 1 calc R . . C113 C 0.0246(7) 0.03304(11) 0.2990(4) 0.021(2) Uani 1 1 d . . . H11H H 0.0435 0.0401 0.3382 0.026 Uiso 1 1 calc R . . H11I H -0.0450 0.0270 0.3008 0.026 Uiso 1 1 calc R . . C114 C 0.1137(7) 0.02012(11) 0.2950(4) 0.023(2) Uani 1 1 d . . . C115 C 0.2098(7) 0.01918(10) 0.3399(4) 0.019(2) Uani 1 1 d . . . C116 C 0.2975(7) 0.00876(11) 0.3295(4) 0.025(2) Uani 1 1 d . . . C117 C 0.2827(7) -0.00140(11) 0.2743(4) 0.024(2) Uani 1 1 d . . . H117 H 0.3404 -0.0088 0.2675 0.029 Uiso 1 1 calc R . . C118 C 0.1881(7) -0.00123(11) 0.2289(4) 0.024(2) Uani 1 1 d . . . C119 C 0.1042(7) 0.00975(10) 0.2412(4) 0.023(2) Uani 1 1 d . . . H119 H 0.0382 0.0101 0.2114 0.028 Uiso 1 1 calc R . . C120 C 0.1749(8) -0.01182(12) 0.1679(5) 0.033(2) Uani 1 1 d . . . C121 C 0.1195(11) -0.02832(16) 0.1784(6) 0.079(5) Uani 1 1 d . . . H12A H 0.1594 -0.0341 0.2162 0.118 Uiso 1 1 calc R . . H12B H 0.1178 -0.0357 0.1410 0.118 Uiso 1 1 calc R . . H12C H 0.0447 -0.0260 0.1849 0.118 Uiso 1 1 calc R . . C122 C 0.2857(10) -0.01648(18) 0.1510(6) 0.088(6) Uani 1 1 d . . . H12D H 0.3279 -0.0230 0.1862 0.133 Uiso 1 1 calc R . . H12E H 0.3251 -0.0060 0.1438 0.133 Uiso 1 1 calc R . . H12F H 0.2752 -0.0235 0.1121 0.133 Uiso 1 1 calc R . . C123 C 0.1118(16) -0.0024(2) 0.1119(6) 0.156(10) Uani 1 1 d . . . H12G H 0.1457 0.0088 0.1076 0.234 Uiso 1 1 calc R . . H12H H 0.0365 -0.0007 0.1188 0.234 Uiso 1 1 calc R . . H12I H 0.1119 -0.0091 0.0729 0.234 Uiso 1 1 calc R . . C124 C 0.1770(8) 0.02141(12) 0.4449(4) 0.034(2) Uani 1 1 d . . . H12J H 0.2102 0.0100 0.4546 0.040 Uiso 1 1 calc R . . H12K H 0.0974 0.0199 0.4316 0.040 Uiso 1 1 calc R . . C125 C 0.1996(10) 0.03279(13) 0.5031(5) 0.047(3) Uani 1 1 d . . . H12L H 0.1596 0.0283 0.5362 0.057 Uiso 1 1 calc R . . H12M H 0.1725 0.0445 0.4917 0.057 Uiso 1 1 calc R . . C126 C 0.3225(11) 0.03361(16) 0.5307(5) 0.067(4) Uani 1 1 d . . . H12N H 0.3338 0.0410 0.5687 0.100 Uiso 1 1 calc R . . H12O H 0.3621 0.0384 0.4985 0.100 Uiso 1 1 calc R . . H12P H 0.3495 0.0220 0.5424 0.100 Uiso 1 1 calc R . . C127 C 0.4059(7) 0.00908(12) 0.3725(4) 0.023(2) Uani 1 1 d . . . H12Q H 0.4212 -0.0023 0.3927 0.028 Uiso 1 1 calc R . . H12R H 0.4046 0.0177 0.4069 0.028 Uiso 1 1 calc R . . C128 C 0.4947(7) 0.01368(11) 0.3343(4) 0.022(2) Uani 1 1 d . . . C129 C 0.5045(7) 0.03008(12) 0.3095(4) 0.023(2) Uani 1 1 d . . . C130 C 0.5713(7) 0.03331(10) 0.2652(4) 0.0159(19) Uani 1 1 d . . . C131 C 0.6363(6) 0.02002(11) 0.2481(4) 0.0177(19) Uani 1 1 d . . . H131 H 0.6843 0.0223 0.2186 0.021 Uiso 1 1 calc R . . C132 C 0.6323(7) 0.00357(10) 0.2733(4) 0.0169(19) Uani 1 1 d . . . C133 C 0.5615(7) 0.00076(11) 0.3167(4) 0.024(2) Uani 1 1 d . . . H133 H 0.5586 -0.0103 0.3349 0.028 Uiso 1 1 calc R . . C134 C 0.6988(7) -0.01129(11) 0.2494(4) 0.023(2) Uani 1 1 d . . . C135 C 0.7045(8) -0.02707(12) 0.2916(5) 0.038(3) Uani 1 1 d . . . H13A H 0.7459 -0.0361 0.2741 0.057 Uiso 1 1 calc R . . H13B H 0.6305 -0.0312 0.2930 0.057 Uiso 1 1 calc R . . H13C H 0.7407 -0.0241 0.3348 0.057 Uiso 1 1 calc R . . C136 C 0.8168(7) -0.00552(13) 0.2459(5) 0.039(3) Uani 1 1 d . . . H13D H 0.8573 -0.0152 0.2316 0.059 Uiso 1 1 calc R . . H13E H 0.8528 -0.0018 0.2883 0.059 Uiso 1 1 calc R . . H13F H 0.8150 0.0040 0.2157 0.059 Uiso 1 1 calc R . . C137 C 0.6417(8) -0.01628(13) 0.1830(5) 0.039(3) Uani 1 1 d . . . H13G H 0.6805 -0.0259 0.1671 0.059 Uiso 1 1 calc R . . H13H H 0.6412 -0.0064 0.1542 0.059 Uiso 1 1 calc R . . H13I H 0.5665 -0.0197 0.1849 0.059 Uiso 1 1 calc R . . C138 C 0.4614(9) 0.05059(12) 0.3864(4) 0.035(3) Uani 1 1 d . . . H13J H 0.4958 0.0418 0.4169 0.042 Uiso 1 1 calc R . . H13K H 0.3929 0.0543 0.4003 0.042 Uiso 1 1 calc R . . C139 C 0.5356(10) 0.06554(15) 0.3886(5) 0.054(3) Uani 1 1 d . . . H13L H 0.5027 0.0741 0.3568 0.065 Uiso 1 1 calc R . . H13M H 0.6054 0.0617 0.3765 0.065 Uiso 1 1 calc R . . C140 C 0.5588(12) 0.07399(16) 0.4541(6) 0.077(4) Uani 1 1 d . . . H14A H 0.6031 0.0843 0.4520 0.115 Uiso 1 1 calc R . . H14B H 0.5984 0.0659 0.4851 0.115 Uiso 1 1 calc R . . H14C H 0.4897 0.0772 0.4676 0.115 Uiso 1 1 calc R . . C141 C 0.5716(7) 0.05080(11) 0.2335(4) 0.024(2) Uani 1 1 d . . . H14D H 0.6367 0.0518 0.2125 0.028 Uiso 1 1 calc R . . H14E H 0.5763 0.0599 0.2665 0.028 Uiso 1 1 calc R . . C142 C 0.9937(6) 0.14555(11) 0.3776(4) 0.0172(19) Uani 1 1 d . . . C143 C 0.9782(7) 0.12965(12) 0.4034(4) 0.027(2) Uani 1 1 d . . . H143 H 0.9285 0.1218 0.3801 0.032 Uiso 1 1 calc R . . C144 C 1.0345(7) 0.12506(13) 0.4632(4) 0.027(2) Uani 1 1 d . . . H144 H 1.0206 0.1142 0.4809 0.033 Uiso 1 1 calc R . . C145 C 1.1098(7) 0.13591(13) 0.4969(5) 0.034(3) Uani 1 1 d . . . H145 H 1.1488 0.1327 0.5375 0.040 Uiso 1 1 calc R . . C146 C 1.1271(7) 0.15154(12) 0.4705(4) 0.027(2) Uani 1 1 d . . . H146 H 1.1797 0.1591 0.4931 0.032 Uiso 1 1 calc R . . C147 C 1.0700(7) 0.15656(12) 0.4117(4) 0.028(2) Uani 1 1 d . . . H147 H 1.0830 0.1675 0.3947 0.034 Uiso 1 1 calc R . . C148 C 1.0045(7) 0.16628(11) 0.2663(4) 0.023(2) Uani 1 1 d . . . C149 C 1.1131(7) 0.16182(12) 0.2679(5) 0.033(2) Uani 1 1 d . . . H149 H 1.1426 0.1518 0.2900 0.039 Uiso 1 1 calc R . . C150 C 1.1783(9) 0.17231(13) 0.2363(5) 0.041(3) Uani 1 1 d . . . H150 H 1.2536 0.1697 0.2388 0.049 Uiso 1 1 calc R . . C151 C 1.1348(9) 0.18621(14) 0.2021(5) 0.046(3) Uani 1 1 d . . . H151 H 1.1795 0.1931 0.1801 0.055 Uiso 1 1 calc R . . C152 C 1.0275(9) 0.19024(12) 0.1992(5) 0.037(3) Uani 1 1 d . . . H152 H 0.9975 0.1998 0.1748 0.044 Uiso 1 1 calc R . . C153 C 0.9622(7) 0.18039(11) 0.2316(4) 0.025(2) Uani 1 1 d . . . H153 H 0.8877 0.1834 0.2299 0.030 Uiso 1 1 calc R . . C154 C 0.8020(6) 0.16440(10) 0.3213(4) 0.020(2) Uani 1 1 d . . . H15A H 0.7558 0.1683 0.2814 0.024 Uiso 1 1 calc R . . H15B H 0.7566 0.1570 0.3442 0.024 Uiso 1 1 calc R . . C155 C 0.7521(7) 0.18429(10) 0.3923(4) 0.0175(19) Uani 1 1 d . . . C156 C 0.6579(7) 0.19236(11) 0.3580(4) 0.021(2) Uani 1 1 d . . . C157 C 0.5738(7) 0.19604(11) 0.3913(4) 0.022(2) Uani 1 1 d . . . H157 H 0.5097 0.2013 0.3689 0.026 Uiso 1 1 calc R . . C158 C 0.5786(7) 0.19246(10) 0.4555(4) 0.020(2) Uani 1 1 d . . . C159 C 0.6746(7) 0.18561(10) 0.4881(4) 0.020(2) Uani 1 1 d . . . H159 H 0.6813 0.1837 0.5327 0.024 Uiso 1 1 calc R . . C160 C 0.7621(7) 0.18143(10) 0.4574(4) 0.021(2) Uani 1 1 d . . . C161 C 0.4836(8) 0.19683(12) 0.4891(5) 0.031(2) Uani 1 1 d . . . C162 C 0.3923(8) 0.18405(14) 0.4685(5) 0.047(3) Uani 1 1 d . . . H16A H 0.4193 0.1724 0.4783 0.070 Uiso 1 1 calc R . . H16B H 0.3669 0.1851 0.4224 0.070 Uiso 1 1 calc R . . H16C H 0.3317 0.1864 0.4914 0.070 Uiso 1 1 calc R . . C163 C 0.4436(8) 0.21522(13) 0.4719(5) 0.044(3) Uani 1 1 d . . . H16D H 0.5028 0.2234 0.4859 0.066 Uiso 1 1 calc R . . H16E H 0.3816 0.2179 0.4933 0.066 Uiso 1 1 calc R . . H16F H 0.4209 0.2161 0.4255 0.066 Uiso 1 1 calc R . . C164 C 0.5148(8) 0.19590(13) 0.5619(4) 0.036(3) Uani 1 1 d . . . H16G H 0.5713 0.2045 0.5765 0.054 Uiso 1 1 calc R . . H16H H 0.5426 0.1844 0.5744 0.054 Uiso 1 1 calc R . . H16I H 0.4504 0.1983 0.5815 0.054 Uiso 1 1 calc R . . C165 C 0.6505(7) 0.19810(10) 0.2889(4) 0.020(2) Uani 1 1 d . . . H16J H 0.7215 0.1962 0.2746 0.024 Uiso 1 1 calc R . . H16K H 0.5946 0.1912 0.2612 0.024 Uiso 1 1 calc R . . C166 C 0.6207(7) 0.21690(10) 0.2836(4) 0.0164(19) Uani 1 1 d . . . C167 C 0.6979(7) 0.22954(11) 0.3054(4) 0.019(2) Uani 1 1 d . . . C168 C 0.6672(7) 0.24621(11) 0.3155(4) 0.0181(19) Uani 1 1 d . . . C169 C 0.5595(7) 0.25085(11) 0.2965(4) 0.022(2) Uani 1 1 d . . . H169 H 0.5382 0.2624 0.3023 0.027 Uiso 1 1 calc R . . C170 C 0.4807(7) 0.23895(12) 0.2690(4) 0.024(2) Uani 1 1 d . . . C171 C 0.5127(7) 0.22195(11) 0.2641(4) 0.021(2) Uani 1 1 d . . . H171 H 0.4600 0.2136 0.2470 0.026 Uiso 1 1 calc R . . C172 C 0.3592(7) 0.24458(12) 0.2491(5) 0.032(2) Uani 1 1 d . . . C173 C 0.3100(13) 0.2458(4) 0.3056(7) 0.221(16) Uani 1 1 d . . . H17A H 0.3529 0.2536 0.3363 0.332 Uiso 1 1 calc R . . H17B H 0.3080 0.2344 0.3249 0.332 Uiso 1 1 calc R . . H17C H 0.2355 0.2502 0.2943 0.332 Uiso 1 1 calc R . . C174 C 0.3495(10) 0.26118(18) 0.2159(10) 0.149(10) Uani 1 1 d . . . H17D H 0.3838 0.2702 0.2449 0.224 Uiso 1 1 calc R . . H17E H 0.2723 0.2639 0.2021 0.224 Uiso 1 1 calc R . . H17F H 0.3860 0.2605 0.1785 0.224 Uiso 1 1 calc R . . C175 C 0.2966(10) 0.2319(2) 0.2051(9) 0.142(9) Uani 1 1 d . . . H17G H 0.3334 0.2300 0.1683 0.213 Uiso 1 1 calc R . . H17H H 0.2228 0.2362 0.1903 0.213 Uiso 1 1 calc R . . H17I H 0.2924 0.2210 0.2276 0.213 Uiso 1 1 calc R . . C176 C 0.8566(7) 0.22227(11) 0.2659(5) 0.028(2) Uani 1 1 d . . . H17J H 0.8021 0.2177 0.2306 0.034 Uiso 1 1 calc R . . H17K H 0.9154 0.2136 0.2760 0.034 Uiso 1 1 calc R . . C177 C 0.9044(10) 0.23867(13) 0.2440(7) 0.063(4) Uani 1 1 d . . . H17L H 0.8550 0.2422 0.2047 0.075 Uiso 1 1 calc R . . H17M H 0.8966 0.2474 0.2767 0.075 Uiso 1 1 calc R . . C178 C 0.9905(12) 0.2402(3) 0.2332(15) 0.33(2) Uani 1 1 d . . . H17N H 1.0101 0.2524 0.2345 0.497 Uiso 1 1 calc R . . H17O H 0.9939 0.2355 0.1907 0.497 Uiso 1 1 calc R . . H17P H 1.0416 0.2339 0.2653 0.497 Uiso 1 1 calc R . . C179 C 0.7492(7) 0.25859(11) 0.3518(4) 0.025(2) Uani 1 1 d . . . H17Q H 0.8203 0.2573 0.3372 0.030 Uiso 1 1 calc R . . H17R H 0.7238 0.2705 0.3428 0.030 Uiso 1 1 calc R . . C180 C 0.7632(7) 0.25523(10) 0.4230(4) 0.021(2) Uani 1 1 d . . . C181 C 0.8596(7) 0.24923(11) 0.4581(4) 0.023(2) Uani 1 1 d . . . C182 C 0.8689(7) 0.24485(10) 0.5223(4) 0.023(2) Uani 1 1 d . . . C183 C 0.7810(7) 0.24854(12) 0.5530(4) 0.029(2) Uani 1 1 d . . . H183 H 0.7871 0.2460 0.5972 0.035 Uiso 1 1 calc R . . C184 C 0.6846(8) 0.25580(12) 0.5215(4) 0.029(2) Uani 1 1 d . . . C185 C 0.6773(7) 0.25852(11) 0.4559(4) 0.024(2) Uani 1 1 d . . . H185 H 0.6108 0.2628 0.4327 0.028 Uiso 1 1 calc R . . C186 C 0.5985(8) 0.26212(13) 0.5599(5) 0.037(3) Uani 1 1 d . . . C187 C 0.5817(10) 0.24913(16) 0.6113(5) 0.066(4) Uani 1 1 d . . . H18A H 0.6521 0.2464 0.6376 0.099 Uiso 1 1 calc R . . H18B H 0.5494 0.2386 0.5910 0.099 Uiso 1 1 calc R . . H18C H 0.5327 0.2540 0.6383 0.099 Uiso 1 1 calc R . . C188 C 0.6394(9) 0.27918(14) 0.5918(5) 0.056(3) Uani 1 1 d . . . H18D H 0.7091 0.2773 0.6201 0.084 Uiso 1 1 calc R . . H18E H 0.5857 0.2836 0.6167 0.084 Uiso 1 1 calc R . . H18F H 0.6494 0.2876 0.5589 0.084 Uiso 1 1 calc R . . C189 C 0.4913(8) 0.26543(14) 0.5173(5) 0.049(3) Uani 1 1 d . . . H18G H 0.4367 0.2687 0.5435 0.073 Uiso 1 1 calc R . . H18H H 0.4673 0.2550 0.4933 0.073 Uiso 1 1 calc R . . H18I H 0.4999 0.2747 0.4875 0.073 Uiso 1 1 calc R . . C190 C 1.0211(7) 0.26252(12) 0.4374(5) 0.031(2) Uani 1 1 d . . . H19A H 1.0272 0.2669 0.4816 0.038 Uiso 1 1 calc R . . H19B H 0.9884 0.2717 0.4078 0.038 Uiso 1 1 calc R . . C191 C 1.1327(8) 0.25789(15) 0.4234(7) 0.059(4) Uani 1 1 d . . . H19C H 1.1254 0.2524 0.3808 0.071 Uiso 1 1 calc R . . H19D H 1.1679 0.2496 0.4556 0.071 Uiso 1 1 calc R . . C192 C 1.2034(10) 0.27374(17) 0.4247(7) 0.080(5) Uani 1 1 d . . . H19E H 1.2761 0.2705 0.4169 0.120 Uiso 1 1 calc R . . H19F H 1.2096 0.2793 0.4666 0.120 Uiso 1 1 calc R . . H19G H 1.1703 0.2818 0.3914 0.120 Uiso 1 1 calc R . . C193 C 0.9692(8) 0.23616(12) 0.5596(4) 0.031(2) Uani 1 1 d . . . H19H H 1.0266 0.2354 0.5326 0.037 Uiso 1 1 calc R . . H19I H 0.9979 0.2432 0.5976 0.037 Uiso 1 1 calc R . . C194 C 0.9423(7) 0.21828(11) 0.5807(4) 0.023(2) Uani 1 1 d . . . C195 C 0.9325(7) 0.20488(12) 0.5367(4) 0.023(2) Uani 1 1 d . . . C196 C 0.8978(7) 0.18838(11) 0.5509(4) 0.022(2) Uani 1 1 d . . . C197 C 0.8773(7) 0.18566(11) 0.6133(4) 0.023(2) Uani 1 1 d . . . H197 H 0.8542 0.1746 0.6245 0.028 Uiso 1 1 calc R . . C198 C 0.8897(7) 0.19872(12) 0.6594(4) 0.026(2) Uani 1 1 d . . . C199 C 0.9217(8) 0.21479(11) 0.6416(4) 0.029(2) Uani 1 1 d . . . H199 H 0.9299 0.2238 0.6722 0.035 Uiso 1 1 calc R . . C200 C 0.8593(8) 0.19550(14) 0.7261(5) 0.037(3) Uani 1 1 d . . . C201 C 0.7467(8) 0.20313(15) 0.7266(5) 0.051(3) Uani 1 1 d . . . H20A H 0.7248 0.2010 0.7682 0.077 Uiso 1 1 calc R . . H20B H 0.6939 0.1978 0.6929 0.077 Uiso 1 1 calc R . . H20C H 0.7488 0.2155 0.7191 0.077 Uiso 1 1 calc R . . C202 C 0.9425(10) 0.20448(15) 0.7768(5) 0.053(3) Uani 1 1 d . . . H20D H 1.0153 0.1998 0.7759 0.080 Uiso 1 1 calc R . . H20E H 0.9230 0.2026 0.8191 0.080 Uiso 1 1 calc R . . H20F H 0.9424 0.2168 0.7679 0.080 Uiso 1 1 calc R . . C203 C 0.8572(10) 0.17658(13) 0.7426(5) 0.054(3) Uani 1 1 d . . . H20G H 0.9289 0.1715 0.7412 0.082 Uiso 1 1 calc R . . H20H H 0.8019 0.1707 0.7117 0.082 Uiso 1 1 calc R . . H20I H 0.8395 0.1753 0.7857 0.082 Uiso 1 1 calc R . . C204 C 1.0525(7) 0.20517(13) 0.4618(4) 0.032(2) Uani 1 1 d . . . H20J H 1.0748 0.1932 0.4733 0.038 Uiso 1 1 calc R . . H20K H 1.1056 0.2131 0.4867 0.038 Uiso 1 1 calc R . . C205 C 1.0479(8) 0.20809(13) 0.3908(5) 0.036(3) Uani 1 1 d . . . H20L H 0.9964 0.1998 0.3669 0.043 Uiso 1 1 calc R . . H20M H 1.0196 0.2198 0.3798 0.043 Uiso 1 1 calc R . . C206 C 1.1558(8) 0.20619(15) 0.3707(5) 0.049(3) Uani 1 1 d . . . H20N H 1.1486 0.2084 0.3247 0.074 Uiso 1 1 calc R . . H20O H 1.1831 0.1945 0.3801 0.074 Uiso 1 1 calc R . . H20P H 1.2071 0.2145 0.3940 0.074 Uiso 1 1 calc R . . C207 C 0.8680(7) 0.17550(11) 0.4983(4) 0.021(2) Uani 1 1 d . . . H20Q H 0.8581 0.1640 0.5165 0.026 Uiso 1 1 calc R . . H20R H 0.9266 0.1747 0.4721 0.026 Uiso 1 1 calc R . . C208 C 0.7650(8) 0.02488(13) 0.4193(5) 0.038(3) Uani 1 1 d . . . H208 H 0.7138 0.0231 0.3782 0.046 Uiso 1 1 calc R . . C209 C 0.3631(9) 0.17696(16) 0.0751(5) 0.050(3) Uani 1 1 d . . . H209 H 0.3403 0.1647 0.0675 0.060 Uiso 1 1 calc R . . C210 C 0.1020(10) -0.04159(16) 0.3955(6) 0.063(4) Uani 1 1 d . . . H210 H 0.1275 -0.0399 0.4423 0.075 Uiso 1 1 calc R . . O1 O 0.9495(5) 0.10374(8) 0.0882(3) 0.0279(15) Uani 1 1 d . . . O2 O 0.5533(5) 0.09535(9) 0.0428(3) 0.0325(16) Uani 1 1 d . . . O3 O 0.7805(5) 0.07843(8) 0.2378(3) 0.0280(15) Uani 1 1 d . . . O4 O 0.6956(5) 0.18127(8) 0.1479(3) 0.0280(15) Uani 1 1 d . . . O5 O 0.4757(5) 0.13905(7) 0.0891(3) 0.0230(14) Uani 1 1 d . . . O6 O 0.5294(5) 0.15797(8) 0.2807(3) 0.0357(17) Uani 1 1 d . . . O7 O 0.7466(4) 0.11092(8) 0.3350(3) 0.0229(14) Uani 1 1 d . . . O8 O 1.0538(5) 0.10934(8) 0.2591(3) 0.0333(16) Uani 1 1 d . . . O9 O 0.9702(5) 0.14527(7) 0.1311(3) 0.0210(14) Uani 1 1 d . . . O10 O 0.5662(4) 0.14193(7) -0.0950(3) 0.0201(13) Uani 1 1 d . . . O11 O 0.5064(5) 0.15220(7) -0.2517(3) 0.0238(14) Uani 1 1 d . . . O12 O 0.2557(4) 0.15974(7) -0.3145(3) 0.0220(14) Uani 1 1 d . . . O13 O 0.2901(5) 0.14159(7) -0.1594(3) 0.0223(14) Uani 1 1 d . . . O14 O 0.4092(4) 0.07872(7) 0.2362(3) 0.0177(13) Uani 1 1 d . . . O15 O 0.1792(4) 0.05774(7) 0.2838(3) 0.0221(14) Uani 1 1 d . . . O16 O 0.2228(5) 0.02941(7) 0.3948(3) 0.0221(14) Uani 1 1 d . . . O17 O 0.4360(5) 0.04309(8) 0.3240(3) 0.0279(15) Uani 1 1 d . . . O18 O 0.8367(4) 0.17903(7) 0.3602(3) 0.0204(14) Uani 1 1 d . . . O19 O 0.8060(5) 0.22478(7) 0.3205(3) 0.0245(14) Uani 1 1 d . . . O20 O 0.9537(5) 0.24751(8) 0.4294(3) 0.0278(15) Uani 1 1 d . . . O21 O 0.9461(5) 0.20836(8) 0.4747(3) 0.0282(15) Uani 1 1 d . . . P1 P 0.72143(17) 0.14676(3) 0.01654(10) 0.0151(5) Uani 1 1 d . . . P2 P 0.47495(17) 0.11241(3) 0.22930(10) 0.0143(5) Uani 1 1 d . . . P3 P 0.91544(18) 0.15157(3) 0.30070(11) 0.0170(5) Uani 1 1 d . . . Ir1 Ir 0.73938(3) 0.108397(4) 0.144007(16) 0.01422(8) Uani 1 1 d . . . Ir2 Ir 0.72310(3) 0.143328(4) 0.124744(15) 0.01331(8) Uani 1 1 d . . . Ir3 Ir 0.62340(2) 0.128801(4) 0.214890(15) 0.01292(8) Uani 1 1 d . . . Ir4 Ir 0.84720(2) 0.129920(4) 0.232473(15) 0.01368(8) Uani 1 1 d . . . Cl1 Cl 0.6904(2) 0.02334(4) 0.48258(14) 0.0555(8) Uani 1 1 d . . . Cl2 Cl 0.8655(2) 0.00885(4) 0.42645(15) 0.0570(8) Uani 1 1 d . . . Cl3 Cl 0.8255(3) 0.04502(4) 0.41733(17) 0.0668(10) Uani 1 1 d . . . Cl4 Cl 0.4238(2) 0.17955(4) 0.15410(15) 0.0604(9) Uani 1 1 d . . . Cl5 Cl 0.4518(3) 0.18287(4) 0.02186(15) 0.0615(9) Uani 1 1 d . . . Cl6 Cl 0.2485(4) 0.19023(10) 0.0606(2) 0.185(3) Uani 1 1 d . . . Cl7 Cl -0.0142(4) -0.05424(6) 0.3850(3) 0.142(2) Uani 1 1 d . . . Cl8 Cl 0.2059(4) -0.05166(6) 0.3626(2) 0.1103(16) Uani 1 1 d . . . Cl9 Cl 0.0732(4) -0.02185(5) 0.3607(2) 0.1000(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.033(6) 0.011(5) 0.019(5) 0.000(4) -0.003(4) 0.004(4) C2 0.025(5) 0.012(5) 0.029(6) -0.001(4) 0.013(4) -0.002(4) C3 0.013(5) 0.026(5) 0.037(6) -0.010(5) 0.003(4) -0.005(4) C4 0.017(5) 0.042(6) 0.007(5) 0.010(5) -0.003(3) -0.003(4) C5 0.021(5) 0.026(5) 0.014(5) 0.008(4) 0.006(4) 0.007(4) C6 0.018(5) 0.023(5) 0.020(5) 0.003(4) 0.003(4) -0.010(4) C7 0.020(5) 0.022(5) 0.022(6) -0.010(5) 0.004(4) -0.013(4) C8 0.024(5) 0.022(5) 0.017(5) -0.017(4) 0.003(4) -0.010(4) C9 0.038(6) 0.007(4) 0.007(4) -0.005(4) 0.005(4) 0.000(4) C10 0.025(5) 0.018(5) 0.022(5) 0.001(4) 0.013(4) 0.005(4) C11 0.040(6) 0.029(6) 0.031(6) 0.004(5) 0.003(5) 0.001(5) C12 0.038(7) 0.032(6) 0.052(8) 0.021(6) -0.002(5) 0.000(5) C13 0.045(7) 0.022(6) 0.064(8) 0.012(6) 0.017(6) -0.011(5) C14 0.027(6) 0.024(5) 0.035(6) 0.002(5) 0.006(4) -0.007(4) C15 0.035(6) 0.021(5) 0.017(5) 0.004(4) 0.006(4) -0.005(4) C16 0.013(5) 0.026(5) 0.021(5) 0.008(4) 0.008(4) 0.012(4) C17 0.028(5) 0.033(6) 0.018(5) -0.005(5) -0.004(4) -0.002(4) C18 0.023(5) 0.037(6) 0.020(5) 0.000(5) 0.014(4) 0.008(4) C19 0.029(6) 0.040(6) 0.026(6) -0.001(5) 0.013(4) 0.006(5) C20 0.034(6) 0.025(5) 0.018(5) -0.004(4) 0.009(4) 0.009(4) C21 0.019(5) 0.035(6) 0.012(5) 0.000(4) 0.006(4) 0.015(4) C22 0.017(5) 0.024(5) 0.008(4) 0.000(4) -0.002(3) 0.002(4) C23 0.026(5) 0.015(5) 0.014(5) 0.001(4) -0.001(4) 0.005(4) C24 0.018(5) 0.027(5) 0.009(5) 0.002(4) -0.006(3) 0.002(4) C25 0.017(5) 0.029(5) 0.022(5) 0.002(4) 0.007(4) 0.007(4) C26 0.017(5) 0.019(5) 0.020(5) -0.004(4) -0.004(4) 0.001(4) C27 0.015(5) 0.014(5) 0.028(5) 0.004(4) 0.000(4) 0.002(4) C28 0.014(5) 0.030(5) 0.010(4) 0.003(4) 0.003(3) 0.003(4) C29 0.031(6) 0.030(6) 0.040(7) -0.007(5) 0.000(5) 0.009(5) C30 0.119(13) 0.058(10) 0.144(16) -0.055(10) -0.076(12) 0.056(9) C31 0.120(13) 0.055(9) 0.100(12) -0.044(8) 0.082(10) -0.044(8) C32 0.058(8) 0.021(6) 0.102(11) -0.014(6) 0.043(7) -0.015(5) C33 0.025(5) 0.024(5) 0.014(5) -0.005(4) 0.003(4) -0.006(4) C34 0.020(5) 0.022(5) 0.015(5) 0.002(4) 0.006(4) -0.007(4) C35 0.033(6) 0.013(5) 0.025(5) -0.005(4) 0.018(4) -0.007(4) C36 0.022(5) 0.023(5) 0.018(5) 0.006(4) 0.006(4) 0.000(4) C37 0.041(6) 0.039(6) 0.007(5) -0.001(4) 0.004(4) -0.006(5) C38 0.039(6) 0.022(5) 0.021(5) 0.001(5) 0.008(4) -0.007(4) C39 0.014(5) 0.038(6) 0.025(5) -0.009(5) 0.002(4) -0.001(4) C40 0.035(6) 0.043(7) 0.028(6) -0.005(5) 0.009(5) 0.003(5) C41 0.025(7) 0.23(2) 0.045(8) -0.054(10) 0.010(6) 0.007(9) C42 0.199(18) 0.023(7) 0.135(15) -0.013(8) 0.127(14) -0.006(9) C43 0.046(8) 0.147(14) 0.033(7) -0.025(8) 0.007(6) 0.042(8) C44 0.027(5) 0.025(5) 0.023(5) 0.003(4) -0.002(4) -0.002(4) C45 0.033(6) 0.027(6) 0.030(6) -0.010(5) -0.003(4) 0.003(4) C46 0.051(7) 0.040(7) 0.046(7) -0.020(6) 0.002(6) 0.008(5) C47 0.027(5) 0.025(5) 0.019(5) 0.005(4) 0.009(4) 0.004(4) C48 0.022(5) 0.043(6) 0.003(4) 0.000(4) 0.001(4) -0.003(4) C49 0.028(5) 0.027(5) 0.009(5) -0.005(4) -0.011(4) -0.006(4) C50 0.020(5) 0.023(5) 0.013(5) -0.004(4) -0.006(3) 0.005(4) C51 0.022(5) 0.026(5) 0.015(5) 0.003(4) -0.007(4) 0.003(4) C52 0.023(5) 0.026(5) 0.026(5) 0.004(5) -0.002(4) 0.006(4) C53 0.032(6) 0.030(6) 0.007(5) -0.002(4) 0.002(4) 0.004(4) C54 0.044(6) 0.025(6) 0.027(6) 0.003(5) 0.015(5) 0.006(5) C55 0.116(12) 0.040(7) 0.061(9) 0.005(7) 0.053(8) 0.014(7) C56 0.137(14) 0.033(7) 0.053(9) -0.021(7) -0.015(9) 0.000(8) C57 0.130(14) 0.029(7) 0.189(18) -0.014(9) 0.122(13) 0.009(8) C58 0.029(6) 0.027(6) 0.037(6) -0.006(5) 0.006(4) 0.001(4) C59 0.043(7) 0.047(7) 0.057(8) -0.003(6) 0.003(6) 0.004(6) C60 0.044(7) 0.042(7) 0.065(9) 0.003(6) 0.004(6) 0.005(5) C61 0.019(5) 0.020(5) 0.021(5) 0.000(4) 0.001(4) 0.002(4) C62 0.008(4) 0.019(5) 0.023(5) -0.005(4) 0.007(4) 0.003(3) C63 0.016(5) 0.021(5) 0.022(5) -0.005(4) 0.008(4) -0.002(4) C64 0.015(5) 0.029(5) 0.013(5) -0.004(4) 0.005(3) 0.010(4) C65 0.025(5) 0.015(5) 0.021(5) 0.000(4) 0.012(4) 0.005(4) C66 0.020(5) 0.025(5) 0.033(6) -0.006(5) 0.011(4) 0.005(4) C67 0.017(5) 0.016(5) 0.019(5) -0.008(4) 0.007(4) 0.000(4) C68 0.030(6) 0.024(5) 0.038(6) -0.006(5) 0.014(5) -0.009(4) C69 0.048(7) 0.030(6) 0.056(8) -0.009(6) 0.029(6) -0.012(5) C70 0.048(7) 0.043(7) 0.060(8) -0.006(6) -0.004(6) -0.024(6) C71 0.034(6) 0.032(6) 0.051(7) 0.004(5) 0.017(5) 0.000(5) C72 0.035(6) 0.020(5) 0.036(6) -0.010(5) 0.017(5) -0.005(4) C73 0.058(8) 0.039(7) 0.034(7) 0.004(5) 0.015(5) 0.015(5) C74 0.096(11) 0.051(8) 0.081(11) -0.031(8) 0.032(9) 0.024(8) C75 0.015(5) 0.029(5) 0.014(5) -0.008(4) 0.002(4) -0.003(4) C76 0.010(4) 0.019(5) 0.019(5) -0.004(4) 0.001(3) 0.004(3) C77 0.018(5) 0.058(7) 0.035(6) -0.008(5) 0.014(4) -0.008(5) C78 0.014(6) 0.132(12) 0.024(6) -0.009(7) 0.004(4) -0.009(6) C79 0.026(6) 0.063(8) 0.012(5) -0.001(5) 0.006(4) 0.008(5) C80 0.018(5) 0.032(5) 0.034(6) -0.011(5) 0.017(4) -0.008(4) C81 0.022(5) 0.012(4) 0.023(5) -0.007(4) 0.001(4) 0.007(4) C82 0.019(5) 0.029(5) 0.010(5) 0.007(4) 0.002(3) -0.007(4) C83 0.012(5) 0.061(8) 0.027(6) 0.000(5) 0.006(4) 0.010(5) C84 0.025(6) 0.051(7) 0.040(7) 0.019(6) 0.010(5) 0.005(5) C85 0.020(6) 0.070(9) 0.041(7) 0.012(7) -0.005(5) -0.004(6) C86 0.050(7) 0.057(8) 0.017(6) 0.003(5) 0.007(5) -0.022(6) C87 0.024(5) 0.038(6) 0.027(6) 0.013(5) 0.002(4) -0.019(4) C88 0.016(5) 0.019(5) 0.016(5) 0.000(4) 0.004(3) 0.002(4) C89 0.026(5) 0.014(5) 0.011(5) -0.007(4) 0.002(4) -0.006(4) C90 0.027(5) 0.007(4) 0.014(5) 0.007(4) -0.003(4) 0.000(4) C91 0.019(5) 0.022(5) 0.024(5) -0.001(4) 0.006(4) -0.003(4) C92 0.030(5) 0.013(5) 0.021(5) 0.011(4) 0.010(4) 0.002(4) C93 0.026(5) 0.009(4) 0.033(6) -0.004(4) 0.012(4) 0.003(4) C94 0.018(5) 0.017(5) 0.025(5) 0.007(4) 0.003(4) 0.002(4) C95 0.039(6) 0.020(5) 0.015(5) -0.006(4) 0.006(4) -0.005(4) C96 0.067(9) 0.066(9) 0.038(7) -0.024(6) -0.001(6) 0.034(7) C97 0.035(7) 0.071(9) 0.045(7) -0.026(7) -0.001(5) -0.015(6) C98 0.108(11) 0.086(10) 0.017(6) -0.007(7) 0.020(7) -0.050(9) C99 0.019(5) 0.025(5) 0.023(5) -0.001(4) 0.003(4) 0.000(4) C100 0.020(5) 0.020(5) 0.017(5) -0.003(4) 0.008(4) 0.000(4) C101 0.011(5) 0.022(5) 0.023(5) -0.003(4) -0.001(4) -0.003(4) C102 0.021(5) 0.015(5) 0.024(5) 0.003(4) 0.008(4) 0.004(4) C103 0.022(5) 0.022(5) 0.027(6) 0.002(4) 0.009(4) -0.001(4) C104 0.011(5) 0.019(5) 0.030(6) -0.004(4) 0.009(4) 0.000(4) C105 0.022(5) 0.025(5) 0.017(5) -0.006(4) 0.008(4) -0.001(4) C106 0.017(5) 0.025(5) 0.026(5) -0.004(4) 0.006(4) -0.002(4) C107 0.081(11) 0.23(2) 0.181(19) -0.184(17) -0.098(12) 0.111(13) C108 0.26(2) 0.077(12) 0.080(12) 0.042(10) -0.109(14) -0.101(14) C109 0.073(11) 0.35(3) 0.034(8) -0.029(13) 0.011(7) -0.135(15) C110 0.032(6) 0.017(5) 0.041(7) -0.006(5) 0.004(5) -0.007(4) C111 0.059(8) 0.031(6) 0.032(6) 0.000(5) 0.014(5) 0.001(5) C112 0.053(7) 0.029(6) 0.046(7) -0.008(5) 0.035(6) 0.001(5) C113 0.018(5) 0.027(5) 0.019(5) -0.003(4) 0.006(4) -0.006(4) C114 0.031(5) 0.018(5) 0.020(5) 0.004(4) 0.008(4) -0.006(4) C115 0.019(5) 0.014(5) 0.027(5) 0.012(4) 0.010(4) 0.001(4) C116 0.031(6) 0.024(5) 0.023(5) 0.002(4) 0.010(4) -0.001(4) C117 0.026(5) 0.022(5) 0.026(5) 0.002(5) 0.009(4) 0.002(4) C118 0.036(6) 0.012(5) 0.027(6) 0.004(4) 0.012(4) 0.003(4) C119 0.028(5) 0.017(5) 0.027(6) 0.004(4) 0.012(4) -0.008(4) C120 0.047(7) 0.025(5) 0.027(6) -0.007(5) 0.006(5) -0.002(5) C121 0.103(11) 0.081(10) 0.063(9) -0.051(8) 0.044(8) -0.061(9) C122 0.061(9) 0.124(13) 0.093(11) -0.086(10) 0.048(8) -0.046(9) C123 0.30(3) 0.138(16) 0.013(7) -0.017(9) -0.029(11) 0.164(17) C124 0.045(7) 0.034(6) 0.024(6) 0.005(5) 0.012(5) -0.003(5) C125 0.100(10) 0.033(6) 0.018(6) 0.008(5) 0.035(6) 0.012(6) C126 0.108(12) 0.067(9) 0.022(7) -0.003(6) -0.001(7) -0.034(8) C127 0.022(5) 0.027(5) 0.021(5) -0.002(4) 0.003(4) 0.010(4) C128 0.014(5) 0.029(5) 0.023(5) -0.002(4) 0.006(4) 0.002(4) C129 0.023(5) 0.027(5) 0.020(5) 0.003(4) 0.003(4) 0.007(4) C130 0.021(5) 0.013(4) 0.014(5) 0.004(4) 0.002(4) 0.000(4) C131 0.009(4) 0.027(5) 0.016(5) 0.003(4) -0.002(3) -0.006(4) C132 0.022(5) 0.011(4) 0.018(5) -0.005(4) 0.004(4) 0.001(4) C133 0.029(5) 0.019(5) 0.021(5) 0.000(4) -0.001(4) -0.004(4) C134 0.025(5) 0.023(5) 0.022(5) -0.010(4) 0.011(4) -0.005(4) C135 0.042(7) 0.039(6) 0.036(6) 0.007(5) 0.016(5) 0.011(5) C136 0.026(6) 0.049(7) 0.045(7) -0.004(6) 0.013(5) 0.010(5) C137 0.047(7) 0.033(6) 0.037(7) -0.013(5) 0.007(5) 0.008(5) C138 0.062(7) 0.031(6) 0.012(5) -0.004(5) 0.006(5) 0.008(5) C139 0.074(9) 0.053(8) 0.033(7) -0.005(6) 0.002(6) -0.005(7) C140 0.137(14) 0.058(9) 0.038(8) -0.011(7) 0.019(8) -0.020(9) C141 0.026(5) 0.025(5) 0.018(5) -0.002(4) 0.001(4) -0.005(4) C142 0.009(4) 0.030(5) 0.012(5) -0.013(4) 0.001(3) -0.002(4) C143 0.026(5) 0.037(6) 0.019(5) -0.002(5) 0.007(4) 0.003(4) C144 0.018(5) 0.054(7) 0.009(5) 0.002(5) -0.001(4) 0.005(4) C145 0.027(6) 0.052(7) 0.022(6) 0.009(5) 0.005(4) 0.014(5) C146 0.029(6) 0.031(6) 0.019(5) -0.019(5) 0.001(4) 0.000(4) C147 0.020(5) 0.035(6) 0.026(6) -0.010(5) -0.006(4) 0.004(4) C148 0.035(6) 0.015(5) 0.019(5) -0.006(4) 0.009(4) -0.007(4) C149 0.028(6) 0.029(6) 0.044(7) -0.005(5) 0.017(5) 0.005(4) C150 0.037(6) 0.031(6) 0.062(8) -0.013(6) 0.027(6) -0.010(5) C151 0.059(8) 0.041(7) 0.049(8) -0.012(6) 0.040(6) -0.019(6) C152 0.061(8) 0.017(5) 0.040(7) -0.002(5) 0.028(6) -0.009(5) C153 0.029(5) 0.017(5) 0.030(6) -0.010(4) 0.010(4) -0.011(4) C154 0.018(5) 0.021(5) 0.019(5) -0.002(4) 0.000(4) 0.003(4) C155 0.028(5) 0.012(4) 0.013(5) -0.009(4) 0.004(4) 0.005(4) C156 0.028(5) 0.016(5) 0.017(5) -0.007(4) 0.004(4) -0.008(4) C157 0.023(5) 0.024(5) 0.018(5) 0.000(4) 0.002(4) 0.001(4) C158 0.022(5) 0.012(5) 0.027(6) -0.002(4) 0.009(4) 0.003(4) C159 0.030(5) 0.014(5) 0.016(5) 0.003(4) 0.006(4) 0.001(4) C160 0.031(5) 0.009(4) 0.022(5) -0.002(4) -0.002(4) -0.005(4) C161 0.033(6) 0.035(6) 0.028(6) -0.002(5) 0.014(4) 0.006(5) C162 0.026(6) 0.067(8) 0.049(7) 0.026(6) 0.013(5) 0.000(5) C163 0.035(6) 0.055(7) 0.049(7) 0.002(6) 0.025(5) 0.020(5) C164 0.034(6) 0.044(7) 0.036(6) 0.006(5) 0.023(5) 0.010(5) C165 0.018(5) 0.018(5) 0.024(5) -0.007(4) 0.008(4) -0.001(4) C166 0.025(5) 0.017(5) 0.010(4) -0.004(4) 0.008(4) 0.001(4) C167 0.024(5) 0.026(5) 0.007(4) -0.001(4) 0.003(4) -0.001(4) C168 0.028(5) 0.020(5) 0.007(4) -0.005(4) 0.006(4) 0.004(4) C169 0.038(6) 0.015(5) 0.015(5) 0.002(4) 0.004(4) 0.000(4) C170 0.022(5) 0.032(6) 0.017(5) -0.006(4) 0.003(4) -0.004(4) C171 0.021(5) 0.029(5) 0.016(5) -0.001(4) 0.009(4) -0.007(4) C172 0.027(6) 0.031(6) 0.038(6) 0.016(5) 0.003(5) 0.003(4) C173 0.064(12) 0.55(5) 0.062(12) 0.06(2) 0.044(10) 0.13(2) C174 0.027(8) 0.068(11) 0.33(3) 0.085(14) -0.048(12) 0.004(7) C175 0.040(9) 0.118(15) 0.24(2) -0.093(15) -0.067(11) 0.036(9) C176 0.025(5) 0.022(5) 0.039(6) 0.001(5) 0.014(4) 0.003(4) C177 0.053(8) 0.024(6) 0.126(13) 0.020(7) 0.057(8) 0.011(6) C178 0.027(9) 0.28(3) 0.70(6) 0.42(4) 0.098(19) 0.050(13) C179 0.033(6) 0.022(5) 0.022(5) 0.000(4) 0.007(4) 0.000(4) C180 0.033(6) 0.007(4) 0.021(5) 0.001(4) -0.003(4) 0.003(4) C181 0.027(5) 0.017(5) 0.026(6) -0.012(4) 0.006(4) -0.003(4) C182 0.034(6) 0.011(5) 0.022(5) -0.002(4) 0.002(4) -0.002(4) C183 0.034(6) 0.033(6) 0.020(5) -0.001(5) 0.006(4) -0.010(5) C184 0.039(6) 0.025(5) 0.024(6) -0.004(5) 0.010(5) 0.002(4) C185 0.027(5) 0.020(5) 0.024(5) -0.006(4) 0.005(4) 0.008(4) C186 0.045(7) 0.037(6) 0.030(6) -0.007(5) 0.011(5) 0.013(5) C187 0.080(10) 0.082(10) 0.046(8) 0.020(7) 0.039(7) 0.011(8) C188 0.064(8) 0.052(8) 0.052(8) -0.034(7) 0.012(6) 0.010(6) C189 0.049(7) 0.051(7) 0.052(8) -0.011(6) 0.026(6) 0.002(6) C190 0.034(6) 0.027(6) 0.034(6) 0.003(5) 0.009(5) -0.008(4) C191 0.029(7) 0.053(8) 0.100(11) -0.008(7) 0.024(7) -0.014(6) C192 0.051(9) 0.077(10) 0.116(13) -0.006(9) 0.023(8) -0.013(7) C193 0.042(6) 0.029(6) 0.021(6) -0.004(5) 0.006(4) 0.001(5) C194 0.024(5) 0.022(5) 0.021(5) 0.002(4) -0.006(4) -0.004(4) C195 0.020(5) 0.038(6) 0.011(5) 0.004(4) 0.000(4) 0.006(4) C196 0.028(5) 0.015(5) 0.021(5) 0.004(4) 0.001(4) 0.001(4) C197 0.026(5) 0.013(5) 0.030(6) 0.004(4) 0.001(4) 0.000(4) C198 0.026(5) 0.027(5) 0.022(5) -0.003(5) -0.001(4) 0.005(4) C199 0.048(6) 0.017(5) 0.021(6) -0.003(4) -0.002(5) 0.003(4) C200 0.046(7) 0.050(7) 0.019(6) 0.004(5) 0.012(5) -0.002(5) C201 0.047(7) 0.078(9) 0.032(7) 0.000(6) 0.016(5) 0.007(6) C202 0.083(9) 0.062(8) 0.013(6) -0.002(6) 0.002(6) -0.013(7) C203 0.104(10) 0.034(7) 0.031(7) 0.009(6) 0.027(7) 0.014(7) C204 0.032(6) 0.041(6) 0.024(6) -0.010(5) 0.008(4) -0.008(5) C205 0.035(6) 0.039(6) 0.032(6) -0.008(5) 0.000(5) 0.002(5) C206 0.046(7) 0.069(9) 0.031(7) -0.009(6) 0.004(5) -0.008(6) C207 0.032(5) 0.020(5) 0.014(5) 0.000(4) 0.008(4) 0.002(4) C208 0.033(6) 0.044(7) 0.037(7) 0.000(5) 0.003(5) -0.002(5) C209 0.048(7) 0.069(9) 0.030(7) -0.015(6) 0.002(5) 0.007(6) C210 0.072(9) 0.067(9) 0.051(8) -0.007(7) 0.015(7) -0.008(7) O1 0.024(4) 0.032(4) 0.030(4) -0.007(3) 0.011(3) 0.003(3) O2 0.022(4) 0.047(4) 0.025(4) -0.010(3) -0.005(3) -0.004(3) O3 0.028(4) 0.017(4) 0.036(4) 0.004(3) -0.001(3) 0.004(3) O4 0.042(4) 0.015(4) 0.025(4) -0.004(3) 0.003(3) 0.005(3) O5 0.020(4) 0.026(4) 0.024(4) 0.017(3) 0.009(3) 0.006(3) O6 0.025(4) 0.036(4) 0.050(5) -0.017(4) 0.015(3) 0.006(3) O7 0.010(3) 0.038(4) 0.019(4) 0.001(3) -0.002(3) -0.002(3) O8 0.021(4) 0.032(4) 0.046(4) -0.005(3) 0.003(3) 0.011(3) O9 0.018(3) 0.024(4) 0.021(3) 0.001(3) 0.005(3) -0.001(3) O10 0.026(3) 0.021(3) 0.013(3) 0.006(3) 0.001(2) 0.005(3) O11 0.031(4) 0.025(4) 0.016(3) 0.000(3) 0.004(3) 0.003(3) O12 0.022(3) 0.020(3) 0.021(4) -0.002(3) -0.007(3) 0.011(3) O13 0.030(4) 0.015(3) 0.023(4) 0.004(3) 0.009(3) 0.002(3) O14 0.018(3) 0.014(3) 0.023(3) -0.003(3) 0.008(3) -0.004(2) O15 0.024(3) 0.015(3) 0.026(4) -0.001(3) 0.000(3) -0.003(3) O16 0.031(4) 0.021(3) 0.016(3) 0.003(3) 0.008(3) 0.004(3) O17 0.038(4) 0.026(4) 0.021(4) -0.001(3) 0.008(3) 0.012(3) O18 0.023(3) 0.015(3) 0.023(4) -0.005(3) 0.004(3) 0.000(3) O19 0.021(3) 0.026(4) 0.024(4) 0.001(3) -0.002(3) 0.005(3) O20 0.023(4) 0.031(4) 0.031(4) -0.003(3) 0.008(3) 0.002(3) O21 0.030(4) 0.035(4) 0.019(4) 0.001(3) 0.004(3) -0.001(3) P1 0.0178(12) 0.0153(12) 0.0122(12) 0.0008(10) 0.0027(9) 0.0005(9) P2 0.0144(11) 0.0152(12) 0.0134(12) 0.0002(10) 0.0026(9) 0.0000(9) P3 0.0182(12) 0.0158(12) 0.0169(13) -0.0047(10) 0.0029(9) -0.0006(9) Ir1 0.01441(17) 0.01420(17) 0.01399(18) -0.00162(15) 0.00224(13) 0.00072(14) Ir2 0.01338(17) 0.01415(17) 0.01271(17) -0.00012(15) 0.00311(12) 0.00019(13) Ir3 0.01275(17) 0.01385(17) 0.01235(17) -0.00001(15) 0.00267(12) 0.00033(13) Ir4 0.01329(17) 0.01466(18) 0.01286(18) -0.00084(15) 0.00146(12) 0.00096(13) Cl1 0.0484(18) 0.079(2) 0.0408(18) 0.0035(16) 0.0125(14) 0.0076(16) Cl2 0.0489(18) 0.059(2) 0.066(2) 0.0131(17) 0.0170(15) 0.0092(15) Cl3 0.075(2) 0.0436(19) 0.086(3) -0.0028(18) 0.0267(19) -0.0130(16) Cl4 0.0459(18) 0.088(3) 0.0467(19) -0.0085(18) 0.0048(14) 0.0008(16) Cl5 0.085(2) 0.0492(19) 0.058(2) -0.0068(16) 0.0345(18) -0.0013(17) Cl6 0.132(4) 0.374(9) 0.048(3) 0.016(4) 0.013(3) 0.168(5) Cl7 0.155(5) 0.125(4) 0.170(5) -0.070(4) 0.099(4) -0.081(4) Cl8 0.086(3) 0.124(4) 0.120(4) -0.018(3) 0.014(3) 0.038(3) Cl9 0.122(4) 0.078(3) 0.103(3) 0.027(3) 0.026(3) 0.012(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.158(10) . ? C1 Ir1 1.909(9) . ? C2 O2 1.159(10) . ? C2 Ir1 1.900(9) . ? C3 O3 1.145(10) . ? C3 Ir1 1.910(10) . ? C4 O4 1.140(10) . ? C4 Ir2 1.883(10) . ? C5 O5 1.159(9) . ? C5 Ir2 2.088(8) . ? C5 Ir3 2.103(8) . ? C6 O6 1.142(10) . ? C6 Ir3 1.862(9) . ? C7 O7 1.125(10) . ? C7 Ir3 2.118(10) . ? C7 Ir4 2.135(9) . ? C8 O8 1.175(10) . ? C8 Ir4 1.827(9) . ? C9 O9 1.157(9) . ? C9 Ir2 2.051(9) . ? C9 Ir4 2.153(8) . ? C10 C11 1.376(12) . ? C10 C15 1.386(12) . ? C10 P1 1.828(9) . ? C11 C12 1.348(13) . ? C11 H11 0.9500 . ? C12 C13 1.392(14) . ? C12 H12 0.9500 . ? C13 C14 1.373(13) . ? C13 H13 0.9500 . ? C14 C15 1.380(12) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.3900 . ? C16 C21 1.3900 . ? C16 P1 1.824(4) . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 C19 1.3900 . ? C18 H18 0.9500 . ? C19 C20 1.3900 . ? C19 H19 0.9500 . ? C20 C21 1.3900 . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 O10 1.436(9) . ? C22 P1 1.834(8) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C28 1.387(11) . ? C23 O10 1.394(10) . ? C23 C24 1.408(11) . ? C24 C25 1.394(12) . ? C24 C33 1.525(11) . ? C25 C26 1.407(11) . ? C25 H25 0.9500 . ? C26 C27 1.385(11) . ? C26 C29 1.529(12) . ? C27 C28 1.386(11) . ? C27 H27 0.9500 . ? C28 C75 1.543(11) . ? C29 C31 1.487(14) . ? C29 C32 1.490(13) . ? C29 C30 1.540(15) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.522(11) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C39 1.375(11) . ? C34 C35 1.397(12) . ? C35 O11 1.381(10) . ? C35 C36 1.411(12) . ? C36 C37 1.392(12) . ? C36 C47 1.503(11) . ? C37 C38 1.375(12) . ? C37 H37 0.9500 . ? C38 C39 1.390(12) . ? C38 C40 1.563(13) . ? C39 H39 0.9500 . ? C40 C41 1.495(14) . ? C40 C42 1.496(14) . ? C40 C43 1.505(14) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 O11 1.438(10) . ? C44 C45 1.502(12) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.498(12) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.517(11) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.383(12) . ? C48 C53 1.392(12) . ? C49 C50 1.385(12) . ? C49 O12 1.395(10) . ? C50 C51 1.410(12) . ? C50 C61 1.520(11) . ? C51 C52 1.387(12) . ? C51 H51 0.9500 . ? C52 C53 1.398(12) . ? C52 C54 1.499(13) . ? C53 H53 0.9500 . ? C54 C55 1.486(14) . ? C54 C57 1.496(14) . ? C54 C56 1.567(15) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 O12 1.455(10) . ? C58 C59 1.500(13) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.465(14) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.511(11) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C67 1.396(11) . ? C62 C63 1.403(11) . ? C63 O13 1.377(10) . ? C63 C64 1.384(12) . ? C64 C65 1.385(11) . ? C64 C75 1.514(11) . ? C65 C66 1.415(12) . ? C65 H65 0.9500 . ? C66 C67 1.387(12) . ? C66 C68 1.516(12) . ? C67 H67 0.9500 . ? C68 C70 1.517(13) . ? C68 C69 1.555(13) . ? C68 C71 1.561(13) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 O13 1.446(10) . ? C72 C73 1.520(13) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.528(13) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 C77 1.366(12) . ? C76 C81 1.396(11) . ? C76 P2 1.832(8) . ? C77 C78 1.398(13) . ? C77 H77 0.9500 . ? C78 C79 1.354(12) . ? C78 H78 0.9500 . ? C79 C80 1.368(12) . ? C79 H79 0.9500 . ? C80 C81 1.402(11) . ? C80 H80 0.9500 . ? C81 H81 0.9500 . ? C82 C83 1.389(12) . ? C82 C87 1.402(12) . ? C82 P2 1.810(8) . ? C83 C84 1.379(12) . ? C83 H83 0.9500 . ? C84 C85 1.380(14) . ? C84 H84 0.9500 . ? C85 C86 1.376(15) . ? C85 H85 0.9500 . ? C86 C87 1.399(13) . ? C86 H86 0.9500 . ? C87 H87 0.9500 . ? C88 O14 1.437(9) . ? C88 P2 1.837(8) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 O14 1.389(9) . ? C89 C94 1.394(11) . ? C89 C90 1.399(11) . ? C90 C91 1.399(11) . ? C90 C99 1.541(11) . ? C91 C92 1.388(11) . ? C91 H91 0.9500 . ? C92 C93 1.384(12) . ? C92 C95 1.544(12) . ? C93 C94 1.386(12) . ? C93 H93 0.9500 . ? C94 C141 1.531(11) . ? C95 C97 1.519(12) . ? C95 C96 1.529(13) . ? C95 C98 1.533(13) . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 C100 1.516(11) . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C100 C105 1.397(11) . ? C100 C101 1.406(12) . ? C101 O15 1.366(10) . ? C101 C102 1.386(11) . ? C102 C103 1.371(12) . ? C102 C113 1.532(11) . ? C103 C104 1.406(12) . ? C103 H103 0.9500 . ? C104 C105 1.380(11) . ? C104 C106 1.541(12) . ? C105 H105 0.9500 . ? C106 C107 1.454(14) . ? C106 C108 1.458(14) . ? C106 C109 1.470(14) . ? C107 H10A 0.9800 . ? C107 H10B 0.9800 . ? C107 H10C 0.9800 . ? C108 H10D 0.9800 . ? C108 H10E 0.9800 . ? C108 H10F 0.9800 . ? C109 H10G 0.9800 . ? C109 H10H 0.9800 . ? C109 H10I 0.9800 . ? C110 O15 1.438(10) . ? C110 C111 1.510(13) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.505(13) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C112 H11G 0.9800 . ? C113 C114 1.509(12) . ? C113 H11H 0.9900 . ? C113 H11I 0.9900 . ? C114 C119 1.388(12) . ? C114 C115 1.401(12) . ? C115 O16 1.399(10) . ? C115 C116 1.405(12) . ? C116 C117 1.400(12) . ? C116 C127 1.498(12) . ? C117 C118 1.391(12) . ? C117 H117 0.9500 . ? C118 C119 1.407(12) . ? C118 C120 1.521(13) . ? C119 H119 0.9500 . ? C120 C121 1.492(14) . ? C120 C123 1.504(15) . ? C120 C122 1.524(14) . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? C123 H12G 0.9800 . ? C123 H12H 0.9800 . ? C123 H12I 0.9800 . ? C124 O16 1.430(10) . ? C124 C125 1.510(13) . ? C124 H12J 0.9900 . ? C124 H12K 0.9900 . ? C125 C126 1.543(15) . ? C125 H12L 0.9900 . ? C125 H12M 0.9900 . ? C126 H12N 0.9800 . ? C126 H12O 0.9800 . ? C126 H12P 0.9800 . ? C127 C128 1.520(11) . ? C127 H12Q 0.9900 . ? C127 H12R 0.9900 . ? C128 C129 1.393(12) . ? C128 C133 1.395(12) . ? C129 C130 1.379(11) . ? C129 O17 1.391(10) . ? C130 C131 1.397(11) . ? C130 C141 1.518(11) . ? C131 C132 1.392(11) . ? C131 H131 0.9500 . ? C132 C133 1.393(11) . ? C132 C134 1.556(11) . ? C133 H133 0.9500 . ? C134 C135 1.514(12) . ? C134 C137 1.520(12) . ? C134 C136 1.548(12) . ? C135 H13A 0.9800 . ? C135 H13B 0.9800 . ? C135 H13C 0.9800 . ? C136 H13D 0.9800 . ? C136 H13E 0.9800 . ? C136 H13F 0.9800 . ? C137 H13G 0.9800 . ? C137 H13H 0.9800 . ? C137 H13I 0.9800 . ? C138 O17 1.435(10) . ? C138 C139 1.481(14) . ? C138 H13J 0.9900 . ? C138 H13K 0.9900 . ? C139 C140 1.523(14) . ? C139 H13L 0.9900 . ? C139 H13M 0.9900 . ? C140 H14A 0.9800 . ? C140 H14B 0.9800 . ? C140 H14C 0.9800 . ? C141 H14D 0.9900 . ? C141 H14E 0.9900 . ? C142 C143 1.381(12) . ? C142 C147 1.389(11) . ? C142 P3 1.817(8) . ? C143 C144 1.389(11) . ? C143 H143 0.9500 . ? C144 C145 1.371(13) . ? C144 H144 0.9500 . ? C145 C146 1.372(13) . ? C145 H145 0.9500 . ? C146 C147 1.386(12) . ? C146 H146 0.9500 . ? C147 H147 0.9500 . ? C148 C153 1.378(12) . ? C148 C149 1.390(12) . ? C148 P3 1.827(9) . ? C149 C150 1.398(13) . ? C149 H149 0.9500 . ? C150 C151 1.364(15) . ? C150 H150 0.9500 . ? C151 C152 1.362(14) . ? C151 H151 0.9500 . ? C152 C153 1.381(12) . ? C152 H152 0.9500 . ? C153 H153 0.9500 . ? C154 O18 1.430(9) . ? C154 P3 1.841(8) . ? C154 H15A 0.9900 . ? C154 H15B 0.9900 . ? C155 C160 1.385(11) . ? C155 O18 1.407(9) . ? C155 C156 1.419(12) . ? C156 C157 1.387(11) . ? C156 C165 1.521(11) . ? C157 C158 1.384(12) . ? C157 H157 0.9500 . ? C158 C159 1.383(11) . ? C158 C161 1.516(12) . ? C159 C160 1.397(12) . ? C159 H159 0.9500 . ? C160 C207 1.523(11) . ? C161 C162 1.519(13) . ? C161 C164 1.533(13) . ? C161 C163 1.539(13) . ? C162 H16A 0.9800 . ? C162 H16B 0.9800 . ? C162 H16C 0.9800 . ? C163 H16D 0.9800 . ? C163 H16E 0.9800 . ? C163 H16F 0.9800 . ? C164 H16G 0.9800 . ? C164 H16H 0.9800 . ? C164 H16I 0.9800 . ? C165 C166 1.510(11) . ? C165 H16J 0.9900 . ? C165 H16K 0.9900 . ? C166 C171 1.394(11) . ? C166 C167 1.399(11) . ? C167 O19 1.379(10) . ? C167 C168 1.379(11) . ? C168 C169 1.381(12) . ? C168 C179 1.517(12) . ? C169 C170 1.402(12) . ? C169 H169 0.9500 . ? C170 C171 1.391(12) . ? C170 C172 1.562(12) . ? C171 H171 0.9500 . ? C172 C173 1.439(16) . ? C172 C174 1.467(15) . ? C172 C175 1.488(16) . ? C173 H17A 0.9800 . ? C173 H17B 0.9800 . ? C173 H17C 0.9800 . ? C174 H17D 0.9800 . ? C174 H17E 0.9800 . ? C174 H17F 0.9800 . ? C175 H17G 0.9800 . ? C175 H17H 0.9800 . ? C175 H17I 0.9800 . ? C176 O19 1.424(10) . ? C176 C177 1.514(12) . ? C176 H17J 0.9900 . ? C176 H17K 0.9900 . ? C177 C178 1.138(16) . ? C177 H17L 0.9900 . ? C177 H17M 0.9900 . ? C178 H17N 0.9800 . ? C178 H17O 0.9800 . ? C178 H17P 0.9800 . ? C179 C180 1.516(12) . ? C179 H17Q 0.9900 . ? C179 H17R 0.9900 . ? C180 C181 1.383(12) . ? C180 C185 1.395(12) . ? C181 C182 1.392(12) . ? C181 O20 1.413(10) . ? C182 C183 1.392(12) . ? C182 C193 1.520(12) . ? C183 C184 1.391(13) . ? C183 H183 0.9500 . ? C184 C185 1.397(12) . ? C184 C186 1.532(13) . ? C185 H185 0.9500 . ? C186 C189 1.503(14) . ? C186 C187 1.528(14) . ? C186 C188 1.537(14) . ? C187 H18A 0.9800 . ? C187 H18B 0.9800 . ? C187 H18C 0.9800 . ? C188 H18D 0.9800 . ? C188 H18E 0.9800 . ? C188 H18F 0.9800 . ? C189 H18G 0.9800 . ? C189 H18H 0.9800 . ? C189 H18I 0.9800 . ? C190 O20 1.432(10) . ? C190 C191 1.511(13) . ? C190 H19A 0.9900 . ? C190 H19B 0.9900 . ? C191 C192 1.512(15) . ? C191 H19C 0.9900 . ? C191 H19D 0.9900 . ? C192 H19E 0.9800 . ? C192 H19F 0.9800 . ? C192 H19G 0.9800 . ? C193 C194 1.516(12) . ? C193 H19H 0.9900 . ? C193 H19I 0.9900 . ? C194 C199 1.386(12) . ? C194 C195 1.393(12) . ? C195 O21 1.380(10) . ? C195 C196 1.404(12) . ? C196 C197 1.407(12) . ? C196 C207 1.500(12) . ? C197 C198 1.402(12) . ? C197 H197 0.9500 . ? C198 C199 1.385(12) . ? C198 C200 1.546(12) . ? C199 H199 0.9500 . ? C200 C203 1.515(13) . ? C200 C201 1.524(14) . ? C200 C202 1.532(14) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 0.9800 . ? C202 H20D 0.9800 . ? C202 H20E 0.9800 . ? C202 H20F 0.9800 . ? C203 H20G 0.9800 . ? C203 H20H 0.9800 . ? C203 H20I 0.9800 . ? C204 O21 1.418(10) . ? C204 C205 1.515(12) . ? C204 H20J 0.9900 . ? C204 H20K 0.9900 . ? C205 C206 1.482(13) . ? C205 H20L 0.9900 . ? C205 H20M 0.9900 . ? C206 H20N 0.9800 . ? C206 H20O 0.9800 . ? C206 H20P 0.9800 . ? C207 H20Q 0.9900 . ? C207 H20R 0.9900 . ? C208 Cl3 1.743(10) . ? C208 Cl2 1.755(10) . ? C208 Cl1 1.760(10) . ? C208 H208 1.0000 . ? C209 Cl4 1.732(10) . ? C209 Cl6 1.746(11) . ? C209 Cl5 1.768(11) . ? C209 H209 1.0000 . ? C210 Cl9 1.717(13) . ? C210 Cl7 1.732(12) . ? C210 Cl8 1.754(12) . ? C210 H210 1.0000 . ? P1 Ir2 2.310(2) . ? P2 Ir3 2.306(2) . ? P3 Ir4 2.291(2) . ? Ir1 Ir4 2.7006(5) . ? Ir1 Ir2 2.7518(5) . ? Ir1 Ir3 2.7557(5) . ? Ir2 Ir3 2.6971(5) . ? Ir2 Ir4 2.7435(5) . ? Ir3 Ir4 2.7473(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 O1 C1 Ir1 177.2(8) . . ? O2 C2 Ir1 176.7(8) . . ? O3 C3 Ir1 177.9(8) . . ? O4 C4 Ir2 178.1(8) . . ? O5 C5 Ir2 139.3(7) . . ? O5 C5 Ir3 140.1(7) . . ? Ir2 C5 Ir3 80.1(3) . . ? O6 C6 Ir3 177.7(8) . . ? O7 C7 Ir3 141.5(7) . . ? O7 C7 Ir4 138.0(7) . . ? Ir3 C7 Ir4 80.5(3) . . ? O8 C8 Ir4 175.8(7) . . ? O9 C9 Ir2 143.4(7) . . ? O9 C9 Ir4 135.2(7) . . ? Ir2 C9 Ir4 81.4(3) . . ? C11 C10 C15 118.5(8) . . ? C11 C10 P1 123.1(7) . . ? C15 C10 P1 118.3(7) . . ? C12 C11 C10 120.3(10) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C11 C12 C13 121.5(10) . . ? C11 C12 H12 119.2 . . ? C13 C12 H12 119.2 . . ? C14 C13 C12 119.1(9) . . ? C14 C13 H13 120.5 . . ? C12 C13 H13 120.5 . . ? C13 C14 C15 119.0(9) . . ? C13 C14 H14 120.5 . . ? C15 C14 H14 120.5 . . ? C14 C15 C10 121.5(9) . . ? C14 C15 H15 119.2 . . ? C10 C15 H15 119.2 . . ? C17 C16 C21 120.0 . . ? C17 C16 P1 120.1(3) . . ? C21 C16 P1 119.9(3) . . ? C18 C17 C16 120.0 . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C19 120.0 . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C18 C19 C20 120.0 . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C21 C20 C19 120.0 . . ? C21 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C20 C21 C16 120.0 . . ? C20 C21 H21 120.0 . . ? C16 C21 H21 120.0 . . ? O10 C22 P1 118.7(5) . . ? O10 C22 H22A 107.7 . . ? P1 C22 H22A 107.7 . . ? O10 C22 H22B 107.7 . . ? P1 C22 H22B 107.7 . . ? H22A C22 H22B 107.1 . . ? C28 C23 O10 122.5(7) . . ? C28 C23 C24 120.1(8) . . ? O10 C23 C24 117.4(7) . . ? C25 C24 C23 118.2(8) . . ? C25 C24 C33 118.9(8) . . ? C23 C24 C33 122.9(8) . . ? C24 C25 C26 122.4(8) . . ? C24 C25 H25 118.8 . . ? C26 C25 H25 118.8 . . ? C27 C26 C25 116.6(8) . . ? C27 C26 C29 123.0(8) . . ? C25 C26 C29 120.4(8) . . ? C26 C27 C28 122.8(8) . . ? C26 C27 H27 118.6 . . ? C28 C27 H27 118.6 . . ? C27 C28 C23 119.2(8) . . ? C27 C28 C75 117.3(7) . . ? C23 C28 C75 123.5(8) . . ? C31 C29 C32 108.2(9) . . ? C31 C29 C26 113.6(9) . . ? C32 C29 C26 112.4(8) . . ? C31 C29 C30 106.8(11) . . ? C32 C29 C30 109.5(11) . . ? C26 C29 C30 106.2(8) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C24 109.7(7) . . ? C34 C33 H33A 109.7 . . ? C24 C33 H33A 109.7 . . ? C34 C33 H33B 109.7 . . ? C24 C33 H33B 109.7 . . ? H33A C33 H33B 108.2 . . ? C39 C34 C35 118.1(8) . . ? C39 C34 C33 121.9(8) . . ? C35 C34 C33 119.6(7) . . ? O11 C35 C34 119.6(8) . . ? O11 C35 C36 119.1(8) . . ? C34 C35 C36 121.0(8) . . ? C37 C36 C35 117.4(8) . . ? C37 C36 C47 121.9(8) . . ? C35 C36 C47 120.1(8) . . ? C38 C37 C36 123.1(8) . . ? C38 C37 H37 118.4 . . ? C36 C37 H37 118.4 . . ? C37 C38 C39 117.1(8) . . ? C37 C38 C40 122.2(8) . . ? C39 C38 C40 120.4(8) . . ? C34 C39 C38 123.3(8) . . ? C34 C39 H39 118.4 . . ? C38 C39 H39 118.4 . . ? C41 C40 C42 111.2(12) . . ? C41 C40 C43 106.4(9) . . ? C42 C40 C43 108.3(11) . . ? C41 C40 C38 109.8(9) . . ? C42 C40 C38 108.3(8) . . ? C43 C40 C38 112.8(8) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O11 C44 C45 107.6(7) . . ? O11 C44 H44A 110.2 . . ? C45 C44 H44A 110.2 . . ? O11 C44 H44B 110.2 . . ? C45 C44 H44B 110.2 . . ? H44A C44 H44B 108.5 . . ? C46 C45 C44 112.7(8) . . ? C46 C45 H45A 109.1 . . ? C44 C45 H45A 109.1 . . ? C46 C45 H45B 109.1 . . ? C44 C45 H45B 109.1 . . ? H45A C45 H45B 107.8 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C36 C47 C48 110.7(7) . . ? C36 C47 H47A 109.5 . . ? C48 C47 H47A 109.5 . . ? C36 C47 H47B 109.5 . . ? C48 C47 H47B 109.5 . . ? H47A C47 H47B 108.1 . . ? C49 C48 C53 119.1(8) . . ? C49 C48 C47 122.8(8) . . ? C53 C48 C47 118.0(8) . . ? C48 C49 C50 121.0(8) . . ? C48 C49 O12 118.7(8) . . ? C50 C49 O12 120.2(8) . . ? C49 C50 C51 117.8(8) . . ? C49 C50 C61 122.8(8) . . ? C51 C50 C61 119.2(8) . . ? C52 C51 C50 123.0(9) . . ? C52 C51 H51 118.5 . . ? C50 C51 H51 118.5 . . ? C51 C52 C53 116.3(8) . . ? C51 C52 C54 120.2(8) . . ? C53 C52 C54 123.5(8) . . ? C48 C53 C52 122.4(8) . . ? C48 C53 H53 118.8 . . ? C52 C53 H53 118.8 . . ? C55 C54 C57 109.4(10) . . ? C55 C54 C52 111.8(8) . . ? C57 C54 C52 113.3(9) . . ? C55 C54 C56 106.2(10) . . ? C57 C54 C56 107.6(10) . . ? C52 C54 C56 108.2(8) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? O12 C58 C59 107.7(8) . . ? O12 C58 H58A 110.2 . . ? C59 C58 H58A 110.2 . . ? O12 C58 H58B 110.2 . . ? C59 C58 H58B 110.2 . . ? H58A C58 H58B 108.5 . . ? C60 C59 C58 113.7(9) . . ? C60 C59 H59A 108.8 . . ? C58 C59 H59A 108.8 . . ? C60 C59 H59B 108.8 . . ? C58 C59 H59B 108.8 . . ? H59A C59 H59B 107.7 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 C50 109.6(7) . . ? C62 C61 H61A 109.8 . . ? C50 C61 H61A 109.8 . . ? C62 C61 H61B 109.8 . . ? C50 C61 H61B 109.8 . . ? H61A C61 H61B 108.2 . . ? C67 C62 C63 118.1(8) . . ? C67 C62 C61 120.8(8) . . ? C63 C62 C61 120.7(7) . . ? O13 C63 C64 120.2(8) . . ? O13 C63 C62 119.2(8) . . ? C64 C63 C62 120.4(8) . . ? C63 C64 C65 119.5(8) . . ? C63 C64 C75 119.0(8) . . ? C65 C64 C75 121.2(8) . . ? C64 C65 C66 122.2(8) . . ? C64 C65 H65 118.9 . . ? C66 C65 H65 118.9 . . ? C67 C66 C65 116.2(8) . . ? C67 C66 C68 122.6(8) . . ? C65 C66 C68 121.2(8) . . ? C66 C67 C62 123.3(8) . . ? C66 C67 H67 118.4 . . ? C62 C67 H67 118.4 . . ? C66 C68 C70 112.5(8) . . ? C66 C68 C69 108.9(7) . . ? C70 C68 C69 109.4(8) . . ? C66 C68 C71 111.3(8) . . ? C70 C68 C71 107.9(8) . . ? C69 C68 C71 106.7(8) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C68 C71 H71A 109.5 . . ? C68 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C68 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? O13 C72 C73 112.9(8) . . ? O13 C72 H72A 109.0 . . ? C73 C72 H72A 109.0 . . ? O13 C72 H72B 109.0 . . ? C73 C72 H72B 109.0 . . ? H72A C72 H72B 107.8 . . ? C72 C73 C74 109.2(9) . . ? C72 C73 H73A 109.8 . . ? C74 C73 H73A 109.8 . . ? C72 C73 H73B 109.8 . . ? C74 C73 H73B 109.8 . . ? H73A C73 H73B 108.3 . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C64 C75 C28 109.2(7) . . ? C64 C75 H75A 109.8 . . ? C28 C75 H75A 109.8 . . ? C64 C75 H75B 109.8 . . ? C28 C75 H75B 109.8 . . ? H75A C75 H75B 108.3 . . ? C77 C76 C81 119.5(8) . . ? C77 C76 P2 120.1(6) . . ? C81 C76 P2 120.4(6) . . ? C76 C77 C78 119.8(9) . . ? C76 C77 H77 120.1 . . ? C78 C77 H77 120.1 . . ? C79 C78 C77 121.2(9) . . ? C79 C78 H78 119.4 . . ? C77 C78 H78 119.4 . . ? C78 C79 C80 119.8(9) . . ? C78 C79 H79 120.1 . . ? C80 C79 H79 120.1 . . ? C79 C80 C81 120.2(8) . . ? C79 C80 H80 119.9 . . ? C81 C80 H80 119.9 . . ? C76 C81 C80 119.5(8) . . ? C76 C81 H81 120.3 . . ? C80 C81 H81 120.3 . . ? C83 C82 C87 119.3(8) . . ? C83 C82 P2 118.9(7) . . ? C87 C82 P2 121.4(7) . . ? C84 C83 C82 122.3(10) . . ? C84 C83 H83 118.9 . . ? C82 C83 H83 118.9 . . ? C83 C84 C85 117.4(10) . . ? C83 C84 H84 121.3 . . ? C85 C84 H84 121.3 . . ? C86 C85 C84 122.3(10) . . ? C86 C85 H85 118.8 . . ? C84 C85 H85 118.8 . . ? C85 C86 C87 119.9(10) . . ? C85 C86 H86 120.1 . . ? C87 C86 H86 120.1 . . ? C86 C87 C82 118.7(10) . . ? C86 C87 H87 120.7 . . ? C82 C87 H87 120.7 . . ? O14 C88 P2 114.2(5) . . ? O14 C88 H88A 108.7 . . ? P2 C88 H88A 108.7 . . ? O14 C88 H88B 108.7 . . ? P2 C88 H88B 108.7 . . ? H88A C88 H88B 107.6 . . ? O14 C89 C94 121.7(7) . . ? O14 C89 C90 118.3(7) . . ? C94 C89 C90 119.9(8) . . ? C89 C90 C91 118.3(8) . . ? C89 C90 C99 122.7(7) . . ? C91 C90 C99 119.1(7) . . ? C92 C91 C90 122.6(8) . . ? C92 C91 H91 118.7 . . ? C90 C91 H91 118.7 . . ? C93 C92 C91 116.6(8) . . ? C93 C92 C95 121.9(8) . . ? C91 C92 C95 121.1(8) . . ? C92 C93 C94 123.0(8) . . ? C92 C93 H93 118.5 . . ? C94 C93 H93 118.5 . . ? C93 C94 C89 118.7(8) . . ? C93 C94 C141 118.3(8) . . ? C89 C94 C141 122.8(8) . . ? C97 C95 C96 107.4(8) . . ? C97 C95 C98 109.2(9) . . ? C96 C95 C98 108.5(9) . . ? C97 C95 C92 113.4(8) . . ? C96 C95 C92 110.7(8) . . ? C98 C95 C92 107.7(7) . . ? C95 C96 H96A 109.5 . . ? C95 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C95 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C95 C97 H97A 109.5 . . ? C95 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C95 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C95 C98 H98A 109.5 . . ? C95 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C95 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C100 C99 C90 111.1(7) . . ? C100 C99 H99A 109.4 . . ? C90 C99 H99A 109.4 . . ? C100 C99 H99B 109.4 . . ? C90 C99 H99B 109.4 . . ? H99A C99 H99B 108.0 . . ? C105 C100 C101 117.9(8) . . ? C105 C100 C99 118.7(8) . . ? C101 C100 C99 123.0(8) . . ? O15 C101 C102 118.0(8) . . ? O15 C101 C100 121.2(7) . . ? C102 C101 C100 120.6(8) . . ? C103 C102 C101 119.4(8) . . ? C103 C102 C113 120.9(8) . . ? C101 C102 C113 119.1(8) . . ? C102 C103 C104 122.3(8) . . ? C102 C103 H103 118.8 . . ? C104 C103 H103 118.8 . . ? C105 C104 C103 116.9(8) . . ? C105 C104 C106 121.5(8) . . ? C103 C104 C106 121.5(7) . . ? C104 C105 C100 122.8(8) . . ? C104 C105 H105 118.6 . . ? C100 C105 H105 118.6 . . ? C107 C106 C108 106.7(13) . . ? C107 C106 C109 109.5(13) . . ? C108 C106 C109 104.2(12) . . ? C107 C106 C104 110.8(8) . . ? C108 C106 C104 113.8(9) . . ? C109 C106 C104 111.5(8) . . ? C106 C107 H10A 109.5 . . ? C106 C107 H10B 109.5 . . ? H10A C107 H10B 109.5 . . ? C106 C107 H10C 109.5 . . ? H10A C107 H10C 109.5 . . ? H10B C107 H10C 109.5 . . ? C106 C108 H10D 109.5 . . ? C106 C108 H10E 109.5 . . ? H10D C108 H10E 109.5 . . ? C106 C108 H10F 109.5 . . ? H10D C108 H10F 109.5 . . ? H10E C108 H10F 109.5 . . ? C106 C109 H10G 109.5 . . ? C106 C109 H10H 109.5 . . ? H10G C109 H10H 109.5 . . ? C106 C109 H10I 109.5 . . ? H10G C109 H10I 109.5 . . ? H10H C109 H10I 109.5 . . ? O15 C110 C111 111.2(7) . . ? O15 C110 H11A 109.4 . . ? C111 C110 H11A 109.4 . . ? O15 C110 H11B 109.4 . . ? C111 C110 H11B 109.4 . . ? H11A C110 H11B 108.0 . . ? C112 C111 C110 113.7(9) . . ? C112 C111 H11C 108.8 . . ? C110 C111 H11C 108.8 . . ? C112 C111 H11D 108.8 . . ? C110 C111 H11D 108.8 . . ? H11C C111 H11D 107.7 . . ? C111 C112 H11E 109.5 . . ? C111 C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C111 C112 H11G 109.5 . . ? H11E C112 H11G 109.5 . . ? H11F C112 H11G 109.5 . . ? C114 C113 C102 108.3(7) . . ? C114 C113 H11H 110.0 . . ? C102 C113 H11H 110.0 . . ? C114 C113 H11I 110.0 . . ? C102 C113 H11I 110.0 . . ? H11H C113 H11I 108.4 . . ? C119 C114 C115 118.4(8) . . ? C119 C114 C113 118.1(8) . . ? C115 C114 C113 123.2(8) . . ? O16 C115 C114 120.2(7) . . ? O16 C115 C116 118.4(8) . . ? C114 C115 C116 121.3(9) . . ? C117 C116 C115 117.4(8) . . ? C117 C116 C127 120.0(8) . . ? C115 C116 C127 122.5(8) . . ? C118 C117 C116 123.5(8) . . ? C118 C117 H117 118.2 . . ? C116 C117 H117 118.2 . . ? C117 C118 C119 116.4(8) . . ? C117 C118 C120 122.9(8) . . ? C119 C118 C120 120.6(9) . . ? C114 C119 C118 122.9(9) . . ? C114 C119 H119 118.6 . . ? C118 C119 H119 118.6 . . ? C121 C120 C123 110.2(12) . . ? C121 C120 C118 109.0(8) . . ? C123 C120 C118 112.1(9) . . ? C121 C120 C122 106.8(10) . . ? C123 C120 C122 107.7(11) . . ? C118 C120 C122 110.9(8) . . ? C120 C121 H12A 109.5 . . ? C120 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? C120 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C120 C122 H12D 109.5 . . ? C120 C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? C120 C122 H12F 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? C120 C123 H12G 109.5 . . ? C120 C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? C120 C123 H12I 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? O16 C124 C125 108.2(8) . . ? O16 C124 H12J 110.1 . . ? C125 C124 H12J 110.1 . . ? O16 C124 H12K 110.1 . . ? C125 C124 H12K 110.1 . . ? H12J C124 H12K 108.4 . . ? C124 C125 C126 111.8(9) . . ? C124 C125 H12L 109.2 . . ? C126 C125 H12L 109.2 . . ? C124 C125 H12M 109.2 . . ? C126 C125 H12M 109.2 . . ? H12L C125 H12M 107.9 . . ? C125 C126 H12N 109.5 . . ? C125 C126 H12O 109.5 . . ? H12N C126 H12O 109.5 . . ? C125 C126 H12P 109.5 . . ? H12N C126 H12P 109.5 . . ? H12O C126 H12P 109.5 . . ? C116 C127 C128 109.7(7) . . ? C116 C127 H12Q 109.7 . . ? C128 C127 H12Q 109.7 . . ? C116 C127 H12R 109.7 . . ? C128 C127 H12R 109.7 . . ? H12Q C127 H12R 108.2 . . ? C129 C128 C133 117.8(8) . . ? C129 C128 C127 122.3(8) . . ? C133 C128 C127 119.5(8) . . ? C130 C129 O17 118.6(8) . . ? C130 C129 C128 121.7(8) . . ? O17 C129 C128 119.2(8) . . ? C129 C130 C131 118.8(8) . . ? C129 C130 C141 120.8(8) . . ? C131 C130 C141 120.3(7) . . ? C132 C131 C130 121.5(8) . . ? C132 C131 H131 119.3 . . ? C130 C131 H131 119.3 . . ? C131 C132 C133 117.7(8) . . ? C131 C132 C134 120.2(7) . . ? C133 C132 C134 121.9(7) . . ? C132 C133 C128 122.3(8) . . ? C132 C133 H133 118.9 . . ? C128 C133 H133 118.9 . . ? C135 C134 C137 108.0(8) . . ? C135 C134 C136 108.2(8) . . ? C137 C134 C136 109.3(8) . . ? C135 C134 C132 112.6(7) . . ? C137 C134 C132 107.5(7) . . ? C136 C134 C132 111.1(7) . . ? C134 C135 H13A 109.5 . . ? C134 C135 H13B 109.5 . . ? H13A C135 H13B 109.5 . . ? C134 C135 H13C 109.5 . . ? H13A C135 H13C 109.5 . . ? H13B C135 H13C 109.5 . . ? C134 C136 H13D 109.5 . . ? C134 C136 H13E 109.5 . . ? H13D C136 H13E 109.5 . . ? C134 C136 H13F 109.5 . . ? H13D C136 H13F 109.5 . . ? H13E C136 H13F 109.5 . . ? C134 C137 H13G 109.5 . . ? C134 C137 H13H 109.5 . . ? H13G C137 H13H 109.5 . . ? C134 C137 H13I 109.5 . . ? H13G C137 H13I 109.5 . . ? H13H C137 H13I 109.5 . . ? O17 C138 C139 112.9(8) . . ? O17 C138 H13J 109.0 . . ? C139 C138 H13J 109.0 . . ? O17 C138 H13K 109.0 . . ? C139 C138 H13K 109.0 . . ? H13J C138 H13K 107.8 . . ? C138 C139 C140 112.9(10) . . ? C138 C139 H13L 109.0 . . ? C140 C139 H13L 109.0 . . ? C138 C139 H13M 109.0 . . ? C140 C139 H13M 109.0 . . ? H13L C139 H13M 107.8 . . ? C139 C140 H14A 109.5 . . ? C139 C140 H14B 109.5 . . ? H14A C140 H14B 109.5 . . ? C139 C140 H14C 109.5 . . ? H14A C140 H14C 109.5 . . ? H14B C140 H14C 109.5 . . ? C130 C141 C94 111.4(7) . . ? C130 C141 H14D 109.3 . . ? C94 C141 H14D 109.3 . . ? C130 C141 H14E 109.3 . . ? C94 C141 H14E 109.3 . . ? H14D C141 H14E 108.0 . . ? C143 C142 C147 118.3(8) . . ? C143 C142 P3 120.0(6) . . ? C147 C142 P3 121.7(7) . . ? C142 C143 C144 120.8(9) . . ? C142 C143 H143 119.6 . . ? C144 C143 H143 119.6 . . ? C145 C144 C143 121.0(9) . . ? C145 C144 H144 119.5 . . ? C143 C144 H144 119.5 . . ? C144 C145 C146 118.2(9) . . ? C144 C145 H145 120.9 . . ? C146 C145 H145 120.9 . . ? C145 C146 C147 121.8(9) . . ? C145 C146 H146 119.1 . . ? C147 C146 H146 119.1 . . ? C146 C147 C142 119.9(9) . . ? C146 C147 H147 120.1 . . ? C142 C147 H147 120.1 . . ? C153 C148 C149 119.6(8) . . ? C153 C148 P3 120.7(7) . . ? C149 C148 P3 119.1(7) . . ? C148 C149 C150 118.8(9) . . ? C148 C149 H149 120.6 . . ? C150 C149 H149 120.6 . . ? C151 C150 C149 120.6(10) . . ? C151 C150 H150 119.7 . . ? C149 C150 H150 119.7 . . ? C152 C151 C150 120.4(9) . . ? C152 C151 H151 119.8 . . ? C150 C151 H151 119.8 . . ? C151 C152 C153 120.2(10) . . ? C151 C152 H152 119.9 . . ? C153 C152 H152 119.9 . . ? C148 C153 C152 120.4(9) . . ? C148 C153 H153 119.8 . . ? C152 C153 H153 119.8 . . ? O18 C154 P3 113.6(5) . . ? O18 C154 H15A 108.9 . . ? P3 C154 H15A 108.9 . . ? O18 C154 H15B 108.9 . . ? P3 C154 H15B 108.9 . . ? H15A C154 H15B 107.7 . . ? C160 C155 O18 119.2(7) . . ? C160 C155 C156 120.9(8) . . ? O18 C155 C156 119.9(7) . . ? C157 C156 C155 117.2(8) . . ? C157 C156 C165 120.1(8) . . ? C155 C156 C165 122.5(7) . . ? C158 C157 C156 123.3(8) . . ? C158 C157 H157 118.3 . . ? C156 C157 H157 118.3 . . ? C159 C158 C157 117.5(8) . . ? C159 C158 C161 121.8(8) . . ? C157 C158 C161 120.6(8) . . ? C158 C159 C160 122.1(8) . . ? C158 C159 H159 118.9 . . ? C160 C159 H159 118.9 . . ? C155 C160 C159 118.7(8) . . ? C155 C160 C207 122.9(8) . . ? C159 C160 C207 118.1(8) . . ? C158 C161 C162 108.8(8) . . ? C158 C161 C164 112.2(8) . . ? C162 C161 C164 108.1(8) . . ? C158 C161 C163 110.1(8) . . ? C162 C161 C163 110.1(8) . . ? C164 C161 C163 107.5(8) . . ? C161 C162 H16A 109.5 . . ? C161 C162 H16B 109.5 . . ? H16A C162 H16B 109.5 . . ? C161 C162 H16C 109.5 . . ? H16A C162 H16C 109.5 . . ? H16B C162 H16C 109.5 . . ? C161 C163 H16D 109.5 . . ? C161 C163 H16E 109.5 . . ? H16D C163 H16E 109.5 . . ? C161 C163 H16F 109.5 . . ? H16D C163 H16F 109.5 . . ? H16E C163 H16F 109.5 . . ? C161 C164 H16G 109.5 . . ? C161 C164 H16H 109.5 . . ? H16G C164 H16H 109.5 . . ? C161 C164 H16I 109.5 . . ? H16G C164 H16I 109.5 . . ? H16H C164 H16I 109.5 . . ? C166 C165 C156 109.3(7) . . ? C166 C165 H16J 109.8 . . ? C156 C165 H16J 109.8 . . ? C166 C165 H16K 109.8 . . ? C156 C165 H16K 109.8 . . ? H16J C165 H16K 108.3 . . ? C171 C166 C167 118.3(8) . . ? C171 C166 C165 120.5(8) . . ? C167 C166 C165 120.7(8) . . ? O19 C167 C168 120.1(8) . . ? O19 C167 C166 118.5(8) . . ? C168 C167 C166 121.3(8) . . ? C167 C168 C169 118.8(8) . . ? C167 C168 C179 119.7(8) . . ? C169 C168 C179 121.3(8) . . ? C168 C169 C170 121.7(8) . . ? C168 C169 H169 119.2 . . ? C170 C169 H169 119.2 . . ? C171 C170 C169 118.1(8) . . ? C171 C170 C172 121.5(8) . . ? C169 C170 C172 120.3(8) . . ? C170 C171 C166 121.3(8) . . ? C170 C171 H171 119.4 . . ? C166 C171 H171 119.4 . . ? C173 C172 C174 109.4(14) . . ? C173 C172 C175 108.4(14) . . ? C174 C172 C175 106.9(12) . . ? C173 C172 C170 108.6(9) . . ? C174 C172 C170 112.0(8) . . ? C175 C172 C170 111.4(9) . . ? C172 C173 H17A 109.5 . . ? C172 C173 H17B 109.5 . . ? H17A C173 H17B 109.5 . . ? C172 C173 H17C 109.5 . . ? H17A C173 H17C 109.5 . . ? H17B C173 H17C 109.5 . . ? C172 C174 H17D 109.5 . . ? C172 C174 H17E 109.5 . . ? H17D C174 H17E 109.5 . . ? C172 C174 H17F 109.5 . . ? H17D C174 H17F 109.5 . . ? H17E C174 H17F 109.5 . . ? C172 C175 H17G 109.5 . . ? C172 C175 H17H 109.5 . . ? H17G C175 H17H 109.5 . . ? C172 C175 H17I 109.5 . . ? H17G C175 H17I 109.5 . . ? H17H C175 H17I 109.5 . . ? O19 C176 C177 112.6(8) . . ? O19 C176 H17J 109.1 . . ? C177 C176 H17J 109.1 . . ? O19 C176 H17K 109.1 . . ? C177 C176 H17K 109.1 . . ? H17J C176 H17K 107.8 . . ? C178 C177 C176 125.4(12) . . ? C178 C177 H17L 106.0 . . ? C176 C177 H17L 106.0 . . ? C178 C177 H17M 106.0 . . ? C176 C177 H17M 106.0 . . ? H17L C177 H17M 106.3 . . ? C177 C178 H17N 109.5 . . ? C177 C178 H17O 109.5 . . ? H17N C178 H17O 109.5 . . ? C177 C178 H17P 109.5 . . ? H17N C178 H17P 109.5 . . ? H17O C178 H17P 109.5 . . ? C180 C179 C168 110.7(7) . . ? C180 C179 H17Q 109.5 . . ? C168 C179 H17Q 109.5 . . ? C180 C179 H17R 109.5 . . ? C168 C179 H17R 109.5 . . ? H17Q C179 H17R 108.1 . . ? C181 C180 C185 117.3(8) . . ? C181 C180 C179 122.8(8) . . ? C185 C180 C179 119.9(8) . . ? C180 C181 C182 122.2(8) . . ? C180 C181 O20 120.3(8) . . ? C182 C181 O20 117.5(8) . . ? C183 C182 C181 117.7(8) . . ? C183 C182 C193 119.2(8) . . ? C181 C182 C193 123.1(8) . . ? C184 C183 C182 122.7(9) . . ? C184 C183 H183 118.7 . . ? C182 C183 H183 118.7 . . ? C183 C184 C185 116.6(8) . . ? C183 C184 C186 119.8(9) . . ? C185 C184 C186 123.2(9) . . ? C180 C185 C184 123.0(8) . . ? C180 C185 H185 118.5 . . ? C184 C185 H185 118.5 . . ? C189 C186 C187 109.2(10) . . ? C189 C186 C184 111.3(8) . . ? C187 C186 C184 111.1(8) . . ? C189 C186 C188 108.2(9) . . ? C187 C186 C188 109.4(9) . . ? C184 C186 C188 107.6(9) . . ? C186 C187 H18A 109.5 . . ? C186 C187 H18B 109.5 . . ? H18A C187 H18B 109.5 . . ? C186 C187 H18C 109.5 . . ? H18A C187 H18C 109.5 . . ? H18B C187 H18C 109.5 . . ? C186 C188 H18D 109.5 . . ? C186 C188 H18E 109.5 . . ? H18D C188 H18E 109.5 . . ? C186 C188 H18F 109.5 . . ? H18D C188 H18F 109.5 . . ? H18E C188 H18F 109.5 . . ? C186 C189 H18G 109.5 . . ? C186 C189 H18H 109.5 . . ? H18G C189 H18H 109.5 . . ? C186 C189 H18I 109.5 . . ? H18G C189 H18I 109.5 . . ? H18H C189 H18I 109.5 . . ? O20 C190 C191 108.8(8) . . ? O20 C190 H19A 109.9 . . ? C191 C190 H19A 109.9 . . ? O20 C190 H19B 109.9 . . ? C191 C190 H19B 109.9 . . ? H19A C190 H19B 108.3 . . ? C190 C191 C192 110.6(10) . . ? C190 C191 H19C 109.5 . . ? C192 C191 H19C 109.5 . . ? C190 C191 H19D 109.5 . . ? C192 C191 H19D 109.5 . . ? H19C C191 H19D 108.1 . . ? C191 C192 H19E 109.5 . . ? C191 C192 H19F 109.5 . . ? H19E C192 H19F 109.5 . . ? C191 C192 H19G 109.5 . . ? H19E C192 H19G 109.5 . . ? H19F C192 H19G 109.5 . . ? C194 C193 C182 111.1(8) . . ? C194 C193 H19H 109.4 . . ? C182 C193 H19H 109.4 . . ? C194 C193 H19I 109.4 . . ? C182 C193 H19I 109.4 . . ? H19H C193 H19I 108.0 . . ? C199 C194 C195 118.1(8) . . ? C199 C194 C193 122.7(8) . . ? C195 C194 C193 119.2(8) . . ? O21 C195 C194 118.8(8) . . ? O21 C195 C196 118.4(8) . . ? C194 C195 C196 122.4(8) . . ? C195 C196 C197 116.8(8) . . ? C195 C196 C207 119.9(8) . . ? C197 C196 C207 122.6(8) . . ? C198 C197 C196 122.2(8) . . ? C198 C197 H197 118.9 . . ? C196 C197 H197 118.9 . . ? C199 C198 C197 117.8(9) . . ? C199 C198 C200 121.5(8) . . ? C197 C198 C200 120.5(8) . . ? C198 C199 C194 122.6(9) . . ? C198 C199 H199 118.7 . . ? C194 C199 H199 118.7 . . ? C203 C200 C201 109.0(9) . . ? C203 C200 C202 108.5(9) . . ? C201 C200 C202 109.3(9) . . ? C203 C200 C198 112.7(8) . . ? C201 C200 C198 108.0(8) . . ? C202 C200 C198 109.3(8) . . ? C200 C201 H20A 109.5 . . ? C200 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? C200 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? C200 C202 H20D 109.5 . . ? C200 C202 H20E 109.5 . . ? H20D C202 H20E 109.5 . . ? C200 C202 H20F 109.5 . . ? H20D C202 H20F 109.5 . . ? H20E C202 H20F 109.5 . . ? C200 C203 H20G 109.5 . . ? C200 C203 H20H 109.5 . . ? H20G C203 H20H 109.5 . . ? C200 C203 H20I 109.5 . . ? H20G C203 H20I 109.5 . . ? H20H C203 H20I 109.5 . . ? O21 C204 C205 106.6(8) . . ? O21 C204 H20J 110.4 . . ? C205 C204 H20J 110.4 . . ? O21 C204 H20K 110.4 . . ? C205 C204 H20K 110.4 . . ? H20J C204 H20K 108.6 . . ? C206 C205 C204 112.7(8) . . ? C206 C205 H20L 109.0 . . ? C204 C205 H20L 109.0 . . ? C206 C205 H20M 109.0 . . ? C204 C205 H20M 109.0 . . ? H20L C205 H20M 107.8 . . ? C205 C206 H20N 109.5 . . ? C205 C206 H20O 109.5 . . ? H20N C206 H20O 109.5 . . ? C205 C206 H20P 109.5 . . ? H20N C206 H20P 109.5 . . ? H20O C206 H20P 109.5 . . ? C196 C207 C160 107.7(7) . . ? C196 C207 H20Q 110.2 . . ? C160 C207 H20Q 110.2 . . ? C196 C207 H20R 110.2 . . ? C160 C207 H20R 110.2 . . ? H20Q C207 H20R 108.5 . . ? Cl3 C208 Cl2 109.7(5) . . ? Cl3 C208 Cl1 111.4(6) . . ? Cl2 C208 Cl1 110.1(6) . . ? Cl3 C208 H208 108.5 . . ? Cl2 C208 H208 108.5 . . ? Cl1 C208 H208 108.5 . . ? Cl4 C209 Cl6 108.2(6) . . ? Cl4 C209 Cl5 111.8(6) . . ? Cl6 C209 Cl5 108.2(7) . . ? Cl4 C209 H209 109.5 . . ? Cl6 C209 H209 109.5 . . ? Cl5 C209 H209 109.5 . . ? Cl9 C210 Cl7 110.1(8) . . ? Cl9 C210 Cl8 110.1(7) . . ? Cl7 C210 Cl8 110.4(7) . . ? Cl9 C210 H210 108.7 . . ? Cl7 C210 H210 108.7 . . ? Cl8 C210 H210 108.7 . . ? C23 O10 C22 115.2(6) . . ? C35 O11 C44 114.4(6) . . ? C49 O12 C58 112.8(6) . . ? C63 O13 C72 112.9(6) . . ? C89 O14 C88 113.2(6) . . ? C101 O15 C110 118.3(7) . . ? C115 O16 C124 111.5(6) . . ? C129 O17 C138 116.9(7) . . ? C155 O18 C154 109.4(6) . . ? C167 O19 C176 113.2(6) . . ? C181 O20 C190 112.5(7) . . ? C195 O21 C204 114.6(7) . . ? C16 P1 C10 103.2(3) . . ? C16 P1 C22 104.7(3) . . ? C10 P1 C22 107.0(4) . . ? C16 P1 Ir2 118.9(2) . . ? C10 P1 Ir2 113.3(3) . . ? C22 P1 Ir2 108.9(3) . . ? C82 P2 C76 104.3(4) . . ? C82 P2 C88 107.4(4) . . ? C76 P2 C88 103.9(4) . . ? C82 P2 Ir3 111.1(3) . . ? C76 P2 Ir3 116.0(3) . . ? C88 P2 Ir3 113.3(3) . . ? C142 P3 C148 104.5(4) . . ? C142 P3 C154 104.1(4) . . ? C148 P3 C154 107.2(4) . . ? C142 P3 Ir4 117.7(3) . . ? C148 P3 Ir4 113.2(3) . . ? C154 P3 Ir4 109.4(3) . . ? C2 Ir1 C1 106.1(4) . . ? C2 Ir1 C3 103.9(4) . . ? C1 Ir1 C3 97.5(4) . . ? C2 Ir1 Ir4 156.5(2) . . ? C1 Ir1 Ir4 89.5(3) . . ? C3 Ir1 Ir4 90.9(3) . . ? C2 Ir1 Ir2 100.0(2) . . ? C1 Ir1 Ir2 95.3(2) . . ? C3 Ir1 Ir2 148.4(3) . . ? Ir4 Ir1 Ir2 60.411(12) . . ? C2 Ir1 Ir3 99.2(2) . . ? C1 Ir1 Ir3 146.7(2) . . ? C3 Ir1 Ir3 97.0(3) . . ? Ir4 Ir1 Ir3 60.455(11) . . ? Ir2 Ir1 Ir3 58.642(12) . . ? C4 Ir2 C9 98.0(3) . . ? C4 Ir2 C5 96.0(3) . . ? C9 Ir2 C5 159.4(3) . . ? C4 Ir2 P1 93.4(3) . . ? C9 Ir2 P1 95.4(2) . . ? C5 Ir2 P1 98.8(2) . . ? C4 Ir2 Ir3 103.1(2) . . ? C9 Ir2 Ir3 111.5(2) . . ? C5 Ir2 Ir3 50.2(2) . . ? P1 Ir2 Ir3 145.67(5) . . ? C4 Ir2 Ir4 107.5(2) . . ? C9 Ir2 Ir4 50.9(2) . . ? C5 Ir2 Ir4 110.2(2) . . ? P1 Ir2 Ir4 141.62(5) . . ? Ir3 Ir2 Ir4 60.652(12) . . ? C4 Ir2 Ir1 162.1(2) . . ? C9 Ir2 Ir1 82.3(2) . . ? C5 Ir2 Ir1 79.8(2) . . ? P1 Ir2 Ir1 104.50(5) . . ? Ir3 Ir2 Ir1 60.751(12) . . ? Ir4 Ir2 Ir1 58.870(12) . . ? C6 Ir3 C5 95.8(3) . . ? C6 Ir3 C7 101.6(3) . . ? C5 Ir3 C7 157.2(3) . . ? C6 Ir3 P2 88.8(2) . . ? C5 Ir3 P2 96.1(2) . . ? C7 Ir3 P2 98.9(2) . . ? C6 Ir3 Ir2 106.2(2) . . ? C5 Ir3 Ir2 49.7(2) . . ? C7 Ir3 Ir2 110.4(2) . . ? P2 Ir3 Ir2 143.06(6) . . ? C6 Ir3 Ir4 111.5(2) . . ? C5 Ir3 Ir4 109.6(2) . . ? C7 Ir3 Ir4 50.0(2) . . ? P2 Ir3 Ir4 144.58(5) . . ? Ir2 Ir3 Ir4 60.509(12) . . ? C6 Ir3 Ir1 165.9(2) . . ? C5 Ir3 Ir1 79.4(2) . . ? C7 Ir3 Ir1 80.2(2) . . ? P2 Ir3 Ir1 104.92(5) . . ? Ir2 Ir3 Ir1 60.606(12) . . ? Ir4 Ir3 Ir1 58.779(11) . . ? C8 Ir4 C7 104.6(4) . . ? C8 Ir4 C9 95.0(4) . . ? C7 Ir4 C9 155.5(3) . . ? C8 Ir4 P3 92.0(3) . . ? C7 Ir4 P3 98.8(2) . . ? C9 Ir4 P3 95.0(2) . . ? C8 Ir4 Ir1 97.7(2) . . ? C7 Ir4 Ir1 81.2(2) . . ? C9 Ir4 Ir1 81.7(2) . . ? P3 Ir4 Ir1 169.98(6) . . ? C8 Ir4 Ir2 136.4(3) . . ? C7 Ir4 Ir2 108.2(2) . . ? C9 Ir4 Ir2 47.7(2) . . ? P3 Ir4 Ir2 110.18(6) . . ? Ir1 Ir4 Ir2 60.719(12) . . ? C8 Ir4 Ir3 145.9(3) . . ? C7 Ir4 Ir3 49.5(3) . . ? C9 Ir4 Ir3 106.5(2) . . ? P3 Ir4 Ir3 111.67(6) . . ? Ir1 Ir4 Ir3 60.766(12) . . ? Ir2 Ir4 Ir3 58.839(11) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.423 _refine_diff_density_min -1.758 _refine_diff_density_rms 0.176