# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _publ_contact_author_email J.Kennedy@chemistry.leeds.ac.uk _publ_contact_author_name 'John Kennedy' _publ_contact_author_address ; School of Chemistry University of Leeds Leeds W Yorks LS2 9JT UNITED KINGDOM ; _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'John D. Kennedy' 'Michael G. S. Londesborough' 'Elizabeth J. MacLean' 'S. J. Teat' 'Mark Thornton-Pett' _publ_section_title ; Macropolyhedral boron-containing cluster chemistry. Synchrotron X-ray structural analysis of [(PMe2Ph)2Pd2B16H20(PMe2Ph)2] and [(PMe2Ph)3Pt2B16H18(PMe2Ph)]: Models of intermediates to more condensed metallaboranes from the [(PMe2Ph)2PtB8H12] thermolysis system. ; data_ejm17 _database_code_depnum_ccdc_archive 'CCDC 198684' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H64 B16 P4 Pd2' _chemical_formula_weight 958.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 '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 9.5388(4) _cell_length_b 30.0590(14) _cell_length_c 33.0514(15) _cell_angle_alpha 84.051(2) _cell_angle_beta 83.669(2) _cell_angle_gamma 81.165(2) _cell_volume 9270.8(7) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 67774 _cell_measurement_theta_min 2.89 _cell_measurement_theta_max 29.24 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.373 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3904 _exptl_absorpt_coefficient_mu 0.938 _exptl_absorpt_correction_type multiscans _exptl_absorpt_correction_T_min 0.60 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.6942 _diffrn_radiation_type Synchrotron _diffrn_radiation_source 'Daresbury SRS Station 9.8' _diffrn_radiation_monochromator 'Silicon 111' _diffrn_measurement_device_type 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 15 _diffrn_reflns_number 92143 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_sigmaI/netI 0.0718 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 29.35 _reflns_number_total 48208 _reflns_number_gt 36747 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'local programs' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'SHELXTL and local programs' _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^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00018(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 48208 _refine_ls_number_parameters 2298 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0389 _refine_ls_wR_factor_ref 0.0911 _refine_ls_wR_factor_gt 0.0864 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.005 _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 B1C B 3.2364(3) 0.47056(10) 0.39413(9) 0.0188(5) Uani 1 1 d . . . H1C H 3.179(3) 0.4604(9) 0.4213(9) 0.025(8) Uiso 1 1 d . . . B1'C B 3.4076(3) 0.44832(11) 0.22895(9) 0.0233(6) Uani 1 1 d . . . H1'C H 3.436(3) 0.4815(10) 0.2179(9) 0.032(8) Uiso 1 1 d . . . B2C B 3.3430(3) 0.42914(9) 0.36416(9) 0.0187(5) Uani 1 1 d . . . H2C H 3.359(3) 0.3942(10) 0.3769(9) 0.024(8) Uiso 1 1 d . . . B2'C B 3.5206(3) 0.40327(12) 0.20398(10) 0.0270(7) Uani 1 1 d . . . H2'C H 3.603(4) 0.4125(11) 0.1795(10) 0.043(10) Uiso 1 1 d . . . B3C B 3.4220(3) 0.46812(9) 0.38727(9) 0.0194(5) Uani 1 1 d . . . H3C H 3.487(3) 0.4571(10) 0.4125(9) 0.029(8) Uiso 1 1 d . . . B3'C B 3.3379(3) 0.41517(11) 0.19683(9) 0.0234(6) Uani 1 1 d . . . H3'C H 3.315(3) 0.4285(10) 0.1648(9) 0.028(8) Uiso 1 1 d . . . B4C B 3.3137(3) 0.52132(10) 0.38270(9) 0.0195(6) Uani 1 1 d . . . H4C H 3.312(4) 0.5436(12) 0.4077(11) 0.050(11) Uiso 1 1 d . . . B5C B 3.1793(3) 0.45681(9) 0.34792(9) 0.0176(5) Uani 1 1 d . . . H51C H 3.164(3) 0.4948(11) 0.3247(10) 0.039(9) Uiso 1 1 d . . . B5'C B 3.5380(3) 0.41353(12) 0.25508(9) 0.0262(6) Uani 1 1 d . . . H5'C H 3.629(3) 0.4220(10) 0.2640(9) 0.033(9) Uiso 1 1 d . . . Pd6C Pd 3.33696(2) 0.438511(6) 0.296183(6) 0.01661(4) Uani 1 1 d . . . B6'C B 3.5509(4) 0.35732(13) 0.23908(11) 0.0327(7) Uani 1 1 d . . . H6'C H 3.634(3) 0.3326(11) 0.2393(10) 0.035(9) Uiso 1 1 d . . . H56C H 3.519(4) 0.3727(12) 0.2721(11) 0.050(10) Uiso 1 1 d . . . B7C B 3.4910(3) 0.45174(9) 0.33735(9) 0.0187(5) Uani 1 1 d . . . H7C H 3.603(3) 0.4350(8) 0.3331(8) 0.013(7) Uiso 1 1 d . . . H78C H 3.480(4) 0.4890(11) 0.3135(10) 0.046(10) Uiso 1 1 d . . . B7'C B 3.4149(4) 0.35836(12) 0.20498(11) 0.0302(7) Uani 1 1 d . . . H67C H 3.443(3) 0.3380(10) 0.2391(9) 0.029(8) Uiso 1 1 d . . . H7'C H 3.442(3) 0.3325(10) 0.1832(9) 0.033(9) Uiso 1 1 d . . . B8C B 3.4718(3) 0.51154(9) 0.34927(9) 0.0187(5) Uani 1 1 d . . . H8C H 3.571(3) 0.5251(9) 0.3511(8) 0.014(7) Uiso 1 1 d . . . B8'C B 3.2225(3) 0.37942(10) 0.22091(9) 0.0231(6) Uani 1 1 d . . . H8'C H 3.213(3) 0.3574(9) 0.2471(8) 0.018(7) Uiso 1 1 d . . . Pd9C Pd 3.29603(2) 0.558703(6) 0.320992(5) 0.01555(4) Uani 1 1 d . . . B9'C B 3.2213(3) 0.43629(10) 0.23686(9) 0.0226(6) Uani 1 1 d . . . H9'C H 3.142(3) 0.4615(11) 0.2288(10) 0.038(9) Uiso 1 1 d . . . H9"C H 3.192(3) 0.4232(10) 0.2742(9) 0.029(8) Uiso 1 1 d . . . B10C B 3.1555(3) 0.51604(10) 0.36144(9) 0.0195(5) Uani 1 1 d . . . H10C H 3.052(3) 0.5326(9) 0.3692(8) 0.019(7) Uiso 1 1 d . . . P11C P 2.99660(7) 0.43738(2) 0.34867(2) 0.02035(13) Uani 1 1 d . . . C12C C 2.8865(3) 0.44543(10) 0.39635(10) 0.0342(7) Uani 1 1 d . . . H12D H 2.7884 0.4416 0.3930 0.051 Uiso 1 1 calc R . . H12E H 2.8880 0.4759 0.4041 0.051 Uiso 1 1 calc R . . H12F H 2.9235 0.4231 0.4178 0.051 Uiso 1 1 calc R . . C13C C 2.9002(3) 0.47226(10) 0.30982(10) 0.0316(7) Uani 1 1 d . . . H13D H 2.9492 0.4667 0.2828 0.047 Uiso 1 1 calc R . . H13E H 2.8961 0.5042 0.3143 0.047 Uiso 1 1 calc R . . H13F H 2.8032 0.4648 0.3114 0.047 Uiso 1 1 calc R . . C14C C 2.9967(3) 0.37911(9) 0.33930(8) 0.0228(5) Uani 1 1 d . . . C15C C 2.8747(3) 0.36674(11) 0.32655(11) 0.0376(7) Uani 1 1 d . . . H15C H 2.7946 0.3890 0.3219 0.045 Uiso 1 1 calc R . . C16C C 2.8700(4) 0.32197(11) 0.32068(11) 0.0418(8) Uani 1 1 d . . . H16C H 2.7864 0.3139 0.3120 0.050 Uiso 1 1 calc R . . C17C C 2.9827(4) 0.28972(10) 0.32714(11) 0.0397(8) Uani 1 1 d . . . H17C H 2.9774 0.2590 0.3240 0.048 Uiso 1 1 calc R . . C18C C 3.1047(4) 0.30191(11) 0.33831(16) 0.0660(14) Uani 1 1 d . . . H18C H 3.1855 0.2796 0.3417 0.079 Uiso 1 1 calc R . . C19C C 3.1121(4) 0.34659(10) 0.34483(14) 0.0551(11) Uani 1 1 d . . . H19C H 3.1968 0.3544 0.3531 0.066 Uiso 1 1 calc R . . P20C P 3.08807(8) 0.36981(3) 0.18484(2) 0.02684(16) Uani 1 1 d . . . C21C C 3.1650(4) 0.33366(12) 0.14519(10) 0.0432(8) Uani 1 1 d . . . H21J H 3.0917 0.3305 0.1275 0.065 Uiso 1 1 calc R . . H21K H 3.2024 0.3038 0.1577 0.065 Uiso 1 1 calc R . . H21L H 3.2427 0.3470 0.1289 0.065 Uiso 1 1 calc R . . C22C C 2.9498(4) 0.34145(11) 0.21297(10) 0.0403(8) Uani 1 1 d . . . H22G H 2.9021 0.3597 0.2348 0.060 Uiso 1 1 calc R . . H22H H 2.9918 0.3119 0.2250 0.060 Uiso 1 1 calc R . . H22I H 2.8802 0.3373 0.1945 0.060 Uiso 1 1 calc R . . C23C C 2.9963(3) 0.41995(10) 0.15898(9) 0.0291(6) Uani 1 1 d . . . C24C C 3.0370(4) 0.43375(11) 0.11851(9) 0.0382(8) Uani 1 1 d . . . H24C H 3.1165 0.4170 0.1043 0.046 Uiso 1 1 calc R . . C25C C 2.9641(4) 0.47138(12) 0.09862(11) 0.0483(10) Uani 1 1 d . . . H25C H 2.9932 0.4804 0.0710 0.058 Uiso 1 1 calc R . . C26C C 2.8467(4) 0.49616(12) 0.11944(12) 0.0474(9) Uani 1 1 d . . . H26C H 2.7956 0.5220 0.1059 0.057 Uiso 1 1 calc R . . C27C C 2.8057(4) 0.48310(12) 0.15946(12) 0.0458(9) Uani 1 1 d . . . H27C H 2.7262 0.5000 0.1736 0.055 Uiso 1 1 calc R . . C28C C 2.8806(3) 0.44500(11) 0.17953(10) 0.0368(7) Uani 1 1 d . . . H28C H 2.8522 0.4362 0.2073 0.044 Uiso 1 1 calc R . . P29C P 3.10201(7) 0.61001(2) 0.30022(2) 0.01930(13) Uani 1 1 d . . . C30C C 3.1391(3) 0.66829(9) 0.29296(9) 0.0269(6) Uani 1 1 d . . . H30A H 3.2178 0.6708 0.2715 0.040 Uiso 1 1 calc R . . H30B H 3.1654 0.6769 0.3186 0.040 Uiso 1 1 calc R . . H30C H 3.0539 0.6884 0.2849 0.040 Uiso 1 1 calc R . . C31C C 2.9392(3) 0.61655(9) 0.33520(9) 0.0287(6) Uani 1 1 d . . . H31D H 2.8703 0.6410 0.3239 0.043 Uiso 1 1 calc R . . H31E H 2.9618 0.6239 0.3617 0.043 Uiso 1 1 calc R . . H31F H 2.8983 0.5883 0.3388 0.043 Uiso 1 1 calc R . . C32C C 3.0339(3) 0.60130(8) 0.25277(8) 0.0208(5) Uani 1 1 d . . . C33C C 3.0819(3) 0.56147(9) 0.23431(8) 0.0260(6) Uani 1 1 d . . . H33C H 3.1503 0.5392 0.2464 0.031 Uiso 1 1 calc R . . C34C C 3.0302(3) 0.55413(10) 0.19806(9) 0.0320(6) Uani 1 1 d . . . H34C H 3.0640 0.5270 0.1854 0.038 Uiso 1 1 calc R . . C35C C 2.9297(3) 0.58627(10) 0.18048(9) 0.0314(6) Uani 1 1 d . . . H35C H 2.8946 0.5813 0.1558 0.038 Uiso 1 1 calc R . . C36C C 2.8805(3) 0.62558(10) 0.19883(9) 0.0315(7) Uani 1 1 d . . . H36C H 2.8111 0.6476 0.1868 0.038 Uiso 1 1 calc R . . C37C C 2.9319(3) 0.63329(9) 0.23489(9) 0.0276(6) Uani 1 1 d . . . H37C H 2.8972 0.6604 0.2474 0.033 Uiso 1 1 calc R . . P38C P 3.46455(7) 0.58710(2) 0.27260(2) 0.01881(13) Uani 1 1 d . . . C39C C 3.4126(3) 0.59911(10) 0.22073(8) 0.0298(6) Uani 1 1 d . . . H39D H 3.4913 0.6099 0.2027 0.045 Uiso 1 1 calc R . . H39E H 3.3286 0.6224 0.2205 0.045 Uiso 1 1 calc R . . H39F H 3.3898 0.5715 0.2112 0.045 Uiso 1 1 calc R . . C40C C 3.6355(3) 0.55204(10) 0.26276(10) 0.0320(7) Uani 1 1 d . . . H40A H 3.6913 0.5664 0.2398 0.048 Uiso 1 1 calc R . . H40B H 3.6200 0.5223 0.2561 0.048 Uiso 1 1 calc R . . H40C H 3.6875 0.5485 0.2871 0.048 Uiso 1 1 calc R . . C41C C 3.5144(3) 0.63984(8) 0.28531(8) 0.0188(5) Uani 1 1 d . . . C42C C 3.5532(3) 0.67335(9) 0.25567(8) 0.0263(6) Uani 1 1 d . . . H42C H 3.5544 0.6692 0.2275 0.032 Uiso 1 1 calc R . . C43C C 3.5904(4) 0.71308(10) 0.26718(10) 0.0347(7) Uani 1 1 d . . . H43C H 3.6160 0.7360 0.2469 0.042 Uiso 1 1 calc R . . C44C C 3.5899(3) 0.71909(10) 0.30831(10) 0.0326(7) Uani 1 1 d . . . H44C H 3.6161 0.7460 0.3162 0.039 Uiso 1 1 calc R . . C45C C 3.5514(3) 0.68614(11) 0.33765(9) 0.0342(7) Uani 1 1 d . . . H45C H 3.5519 0.6902 0.3657 0.041 Uiso 1 1 calc R . . C46C C 3.5116(3) 0.64677(10) 0.32645(8) 0.0269(6) Uani 1 1 d . . . H46C H 3.4823 0.6246 0.3469 0.032 Uiso 1 1 calc R . . B1B B 2.4857(3) 0.72876(10) 0.15137(8) 0.0194(6) Uani 1 1 d . . . H1B H 2.423(3) 0.7238(9) 0.1799(9) 0.022(7) Uiso 1 1 d . . . B1'B B 2.6855(3) 0.67815(11) -0.00650(9) 0.0245(6) Uani 1 1 d . . . H1'B H 2.718(3) 0.7104(10) -0.0224(9) 0.029(8) Uiso 1 1 d . . . B2B B 2.5965(3) 0.68358(10) 0.12691(9) 0.0180(5) Uani 1 1 d . . . H2B H 2.613(3) 0.6495(10) 0.1436(9) 0.026(8) Uiso 1 1 d . . . B2'B B 2.7904(4) 0.62607(13) -0.02176(10) 0.0307(7) Uani 1 1 d . . . H2'B H 2.877(3) 0.6256(11) -0.0438(10) 0.038(9) Uiso 1 1 d . . . B3B B 2.6718(3) 0.72644(9) 0.14575(9) 0.0195(6) Uani 1 1 d . . . H3B H 2.738(3) 0.7214(10) 0.1701(9) 0.031(8) Uiso 1 1 d . . . B3'B B 2.6117(3) 0.64107(11) -0.03394(9) 0.0244(6) Uani 1 1 d . . . H3'B H 2.593(3) 0.6508(10) -0.0643(9) 0.028(8) Uiso 1 1 d . . . B4B B 2.5624(3) 0.77884(10) 0.13498(9) 0.0207(6) Uani 1 1 d . . . H4B H 2.560(3) 0.8052(10) 0.1583(9) 0.029(8) Uiso 1 1 d . . . B5B B 2.4352(3) 0.70833(9) 0.10710(8) 0.0162(5) Uani 1 1 d . . . H51B H 2.425(3) 0.7443(10) 0.0806(9) 0.031(8) Uiso 1 1 d . . . B5'B B 2.8003(3) 0.64526(12) 0.02636(10) 0.0270(7) Uani 1 1 d . . . H5'B H 2.908(3) 0.6523(10) 0.0338(9) 0.037(9) Uiso 1 1 d . . . Pd6B Pd 2.59917(2) 0.682585(6) 0.059377(6) 0.01625(4) Uani 1 1 d . . . B6'B B 2.7997(4) 0.58648(12) 0.01954(11) 0.0325(7) Uani 1 1 d . . . H56B H 2.763(3) 0.6108(11) 0.0494(10) 0.037(9) Uiso 1 1 d . . . H6'B H 2.885(3) 0.5572(10) 0.0263(9) 0.027(8) Uiso 1 1 d . . . B7B B 2.7476(3) 0.70303(9) 0.09908(8) 0.0170(5) Uani 1 1 d . . . H7B H 2.858(3) 0.6857(8) 0.0964(7) 0.010(6) Uiso 1 1 d . . . H78B H 2.737(4) 0.7383(11) 0.0713(10) 0.044(10) Uiso 1 1 d . . . B7'B B 2.6700(4) 0.58453(12) -0.01630(11) 0.0299(7) Uani 1 1 d . . . H7'B H 2.692(3) 0.5547(11) -0.0316(10) 0.040(9) Uiso 1 1 d . . . H67B H 2.682(4) 0.5688(12) 0.0232(12) 0.059(11) Uiso 1 1 d . . . B8B B 2.7243(3) 0.76527(9) 0.10370(9) 0.0188(5) Uani 1 1 d . . . H8B H 2.825(3) 0.7793(9) 0.1037(8) 0.015(7) Uiso 1 1 d . . . B8'B B 2.4806(3) 0.61277(11) -0.00716(10) 0.0243(6) Uani 1 1 d . . . H8'B H 2.453(3) 0.5969(10) 0.0217(10) 0.036(9) Uiso 1 1 d . . . Pd9B Pd 2.55121(2) 0.807513(6) 0.070299(6) 0.01695(4) Uani 1 1 d . . . B9'B B 2.4936(3) 0.67200(10) 0.00018(9) 0.0206(6) Uani 1 1 d . . . H9'B H 2.419(3) 0.6992(10) -0.0128(9) 0.027(8) Uiso 1 1 d . . . H9"B H 2.468(3) 0.6678(9) 0.0359(9) 0.025(8) Uiso 1 1 d . . . B10B B 2.4085(3) 0.76958(10) 0.11421(9) 0.0195(6) Uani 1 1 d . . . H10B H 2.298(3) 0.7855(9) 0.1206(8) 0.021(7) Uiso 1 1 d . . . P11B P 2.25532(7) 0.68713(2) 0.10835(2) 0.01742(12) Uani 1 1 d . . . C12B C 2.1642(3) 0.71550(9) 0.06549(9) 0.0263(6) Uani 1 1 d . . . H12J H 2.2185 0.7068 0.0399 0.039 Uiso 1 1 calc R . . H12K H 2.1562 0.7483 0.0664 0.039 Uiso 1 1 calc R . . H12L H 2.0688 0.7068 0.0670 0.039 Uiso 1 1 calc R . . C13B C 2.1364(3) 0.70050(10) 0.15348(9) 0.0281(6) Uani 1 1 d . . . H13J H 2.0414 0.6936 0.1502 0.042 Uiso 1 1 calc R . . H13K H 2.1305 0.7327 0.1571 0.042 Uiso 1 1 calc R . . H13L H 2.1732 0.6824 0.1775 0.042 Uiso 1 1 calc R . . C14B C 2.2644(3) 0.62712(8) 0.10515(7) 0.0192(5) Uani 1 1 d . . . C15B C 2.1497(3) 0.61021(9) 0.09264(9) 0.0283(6) Uani 1 1 d . . . H15B H 2.0684 0.6304 0.0849 0.034 Uiso 1 1 calc R . . C16B C 2.1540(3) 0.56413(10) 0.09147(10) 0.0351(7) Uani 1 1 d . . . H16B H 2.0772 0.5529 0.0818 0.042 Uiso 1 1 calc R . . C17B C 2.2693(3) 0.53425(10) 0.10421(10) 0.0333(7) Uani 1 1 d . . . H17B H 2.2696 0.5026 0.1046 0.040 Uiso 1 1 calc R . . C18B C 2.3843(3) 0.55073(10) 0.11645(10) 0.0342(7) Uani 1 1 d . . . H18B H 2.4648 0.5304 0.1245 0.041 Uiso 1 1 calc R . . C19B C 2.3823(3) 0.59698(9) 0.11698(9) 0.0263(6) Uani 1 1 d . . . H19B H 2.4613 0.6081 0.1254 0.032 Uiso 1 1 calc R . . P20B P 2.35063(8) 0.60053(3) -0.04398(2) 0.02724(16) Uani 1 1 d . . . C21B C 2.4323(4) 0.56357(11) -0.08240(10) 0.0388(7) Uani 1 1 d . . . H21G H 2.3616 0.5602 -0.1008 0.058 Uiso 1 1 calc R . . H21H H 2.4676 0.5339 -0.0691 0.058 Uiso 1 1 calc R . . H21I H 2.5119 0.5766 -0.0981 0.058 Uiso 1 1 calc R . . C22B C 2.2112(4) 0.57226(12) -0.01631(10) 0.0433(8) Uani 1 1 d . . . H22J H 2.1612 0.5909 0.0050 0.065 Uiso 1 1 calc R . . H22K H 2.2528 0.5430 -0.0036 0.065 Uiso 1 1 calc R . . H22L H 2.1436 0.5675 -0.0352 0.065 Uiso 1 1 calc R . . C23B C 2.2607(3) 0.64957(10) -0.07147(9) 0.0289(6) Uani 1 1 d . . . C24B C 2.3102(3) 0.66333(11) -0.11149(9) 0.0346(7) Uani 1 1 d . . . H24B H 2.3931 0.6468 -0.1244 0.041 Uiso 1 1 calc R . . C25B C 2.2396(4) 0.70088(12) -0.13262(10) 0.0403(8) Uani 1 1 d . . . H25B H 2.2750 0.7099 -0.1597 0.048 Uiso 1 1 calc R . . C26B C 2.1176(4) 0.72542(13) -0.11453(11) 0.0461(9) Uani 1 1 d . . . H26B H 2.0690 0.7510 -0.1292 0.055 Uiso 1 1 calc R . . C27B C 2.0677(4) 0.71219(13) -0.07488(12) 0.0466(9) Uani 1 1 d . . . H27B H 1.9843 0.7287 -0.0623 0.056 Uiso 1 1 calc R . . C28B C 2.1387(3) 0.67491(12) -0.05335(10) 0.0375(7) Uani 1 1 d . . . H28B H 2.1041 0.6665 -0.0260 0.045 Uiso 1 1 calc R . . P29B P 2.35758(7) 0.85548(2) 0.04508(2) 0.02091(13) Uani 1 1 d . . . C30B C 2.3922(3) 0.91416(9) 0.03640(10) 0.0317(7) Uani 1 1 d . . . H30J H 2.4722 0.9163 0.0153 0.048 Uiso 1 1 calc R . . H30K H 2.4158 0.9240 0.0619 0.048 Uiso 1 1 calc R . . H30L H 2.3070 0.9336 0.0274 0.048 Uiso 1 1 calc R . . C31B C 2.1882(3) 0.86242(10) 0.07729(9) 0.0313(6) Uani 1 1 d . . . H31J H 2.1221 0.8868 0.0647 0.047 Uiso 1 1 calc R . . H31K H 2.2047 0.8700 0.1043 0.047 Uiso 1 1 calc R . . H31L H 2.1472 0.8342 0.0801 0.047 Uiso 1 1 calc R . . C32B C 2.2986(3) 0.84295(9) -0.00250(8) 0.0222(5) Uani 1 1 d . . . C33B C 2.3486(3) 0.80124(9) -0.01773(9) 0.0278(6) Uani 1 1 d . . . H33B H 2.4153 0.7801 -0.0038 0.033 Uiso 1 1 calc R . . C34B C 2.3010(3) 0.79050(11) -0.05325(9) 0.0341(7) Uani 1 1 d . . . H34B H 2.3353 0.7620 -0.0635 0.041 Uiso 1 1 calc R . . C35B C 2.2037(4) 0.82117(11) -0.07381(9) 0.0362(7) Uani 1 1 d . . . H35B H 2.1718 0.8138 -0.0982 0.043 Uiso 1 1 calc R . . C36B C 2.1532(3) 0.86240(10) -0.05900(9) 0.0342(7) Uani 1 1 d . . . H36B H 2.0862 0.8833 -0.0731 0.041 Uiso 1 1 calc R . . C37B C 2.2000(3) 0.87351(9) -0.02344(9) 0.0287(6) Uani 1 1 d . . . H37B H 2.1648 0.9020 -0.0133 0.034 Uiso 1 1 calc R . . P38B P 2.72487(7) 0.83154(2) 0.02135(2) 0.02010(13) Uani 1 1 d . . . C39B C 2.8952(3) 0.79522(10) 0.01428(9) 0.0317(6) Uani 1 1 d . . . H39G H 2.8791 0.7652 0.0084 0.048 Uiso 1 1 calc R . . H39H H 2.9437 0.7925 0.0392 0.048 Uiso 1 1 calc R . . H39I H 2.9545 0.8084 -0.0086 0.048 Uiso 1 1 calc R . . C40B C 2.6794(3) 0.84015(11) -0.03105(8) 0.0346(7) Uani 1 1 d . . . H40J H 2.5987 0.8644 -0.0334 0.052 Uiso 1 1 calc R . . H40K H 2.6533 0.8122 -0.0390 0.052 Uiso 1 1 calc R . . H40L H 2.7616 0.8485 -0.0491 0.052 Uiso 1 1 calc R . . C41B C 2.7760(3) 0.88485(8) 0.03196(8) 0.0216(5) Uani 1 1 d . . . C42B C 2.8203(3) 0.91625(9) 0.00118(9) 0.0295(6) Uani 1 1 d . . . H42B H 2.8239 0.9104 -0.0267 0.035 Uiso 1 1 calc R . . C43B C 2.8594(4) 0.95643(10) 0.01122(11) 0.0402(8) Uani 1 1 d . . . H43B H 2.8875 0.9782 -0.0098 0.048 Uiso 1 1 calc R . . C44B C 2.8573(4) 0.96455(11) 0.05176(12) 0.0415(8) Uani 1 1 d . . . H44B H 2.8861 0.9915 0.0585 0.050 Uiso 1 1 calc R . . C45B C 2.8132(3) 0.93336(11) 0.08248(10) 0.0373(7) Uani 1 1 d . . . H45B H 2.8118 0.9390 0.1103 0.045 Uiso 1 1 calc R . . C46B C 2.7711(3) 0.89390(10) 0.07274(9) 0.0290(6) Uani 1 1 d . . . H46B H 2.7388 0.8729 0.0939 0.035 Uiso 1 1 calc R . . B1A B 1.9788(3) 0.78860(10) 0.36075(9) 0.0197(6) Uani 1 1 d . . . H1A H 2.032(3) 0.7950(9) 0.3316(9) 0.020(7) Uiso 1 1 d . . . B1'A B 1.7873(3) 0.82658(11) 0.52184(9) 0.0240(6) Uani 1 1 d . . . H1'A H 1.729(3) 0.7966(10) 0.5336(9) 0.026(8) Uiso 1 1 d . . . B2A B 1.8784(3) 0.83162(10) 0.39006(9) 0.0187(5) Uani 1 1 d . . . H2A H 1.866(3) 0.8666(10) 0.3769(9) 0.027(8) Uiso 1 1 d . . . B2'A B 1.7122(4) 0.87931(12) 0.54267(10) 0.0292(7) Uani 1 1 d . . . H2'A H 1.617(4) 0.8781(11) 0.5631(10) 0.041(9) Uiso 1 1 d . . . B3A B 1.7924(3) 0.79273(10) 0.36887(9) 0.0196(6) Uani 1 1 d . . . H3A H 1.724(3) 0.8033(9) 0.3454(9) 0.024(8) Uiso 1 1 d . . . B3'A B 1.8766(3) 0.84952(10) 0.55725(9) 0.0228(6) Uani 1 1 d . . . H3'A H 1.882(3) 0.8342(9) 0.5894(9) 0.022(7) Uiso 1 1 d . . . B4A B 1.8981(3) 0.73873(9) 0.37415(9) 0.0186(5) Uani 1 1 d . . . H4A H 1.889(3) 0.7163(10) 0.3508(9) 0.033(9) Uiso 1 1 d . . . B5A B 2.0403(3) 0.80251(9) 0.40632(8) 0.0159(5) Uani 1 1 d . . . H51A H 2.046(4) 0.7639(11) 0.4277(10) 0.042(10) Uiso 1 1 d . . . B5'A B 1.7074(4) 0.87174(12) 0.49065(10) 0.0289(7) Uani 1 1 d . . . H5'A H 1.607(3) 0.8775(11) 0.4757(10) 0.038(9) Uiso 1 1 d . . . H56A H 1.782(4) 0.9019(12) 0.4762(11) 0.052(11) Uiso 1 1 d . . . Pd6A Pd 1.88613(2) 0.824963(6) 0.457526(6) 0.01683(4) Uani 1 1 d . . . B6'A B 1.7423(4) 0.92342(12) 0.50767(11) 0.0366(9) Uani 1 1 d . . . H6'A H 1.671(4) 0.9541(11) 0.5043(10) 0.045(10) Uiso 1 1 d . . . B7'A B 1.8581(4) 0.90829(11) 0.54883(10) 0.0290(7) Uani 1 1 d . . . H67A H 1.874(3) 0.9301(10) 0.5126(9) 0.030(8) Uiso 1 1 d . . . H7'A H 1.851(3) 0.9324(11) 0.5719(10) 0.039(9) Uiso 1 1 d . . . B7A B 1.7281(3) 0.81124(10) 0.41816(9) 0.0186(5) Uani 1 1 d . . . H7A H 1.626(3) 0.8277(10) 0.4207(9) 0.026(8) Uiso 1 1 d . . . B8A B 1.7438(3) 0.75060(9) 0.40867(9) 0.0187(5) Uani 1 1 d . . . H8A H 1.643(3) 0.7376(8) 0.4096(8) 0.011(6) Uiso 1 1 d . . . H78A H 1.741(3) 0.7707(10) 0.4400(9) 0.029(8) Uiso 1 1 d . . . B8'A B 2.0318(3) 0.87087(10) 0.53809(9) 0.0231(6) Uani 1 1 d . . . H8'A H 2.071(3) 0.8887(9) 0.5125(9) 0.021(7) Uiso 1 1 d . . . Pd9A Pd 1.91935(2) 0.702432(6) 0.436514(6) 0.01691(4) Uani 1 1 d . . . B9'A B 1.9844(3) 0.81945(10) 0.52050(9) 0.0219(6) Uani 1 1 d . . . H9'A H 2.033(3) 0.7856(9) 0.5336(8) 0.022(7) Uiso 1 1 d . . . H9"A H 2.034(4) 0.8259(13) 0.4862(12) 0.060(12) Uiso 1 1 d . . . B10A B 2.0584(3) 0.74305(9) 0.39381(8) 0.0181(5) Uani 1 1 d . . . H10A H 2.165(3) 0.7281(9) 0.3853(8) 0.016(7) Uiso 1 1 d . . . P11A P 2.22251(7) 0.82148(2) 0.40637(2) 0.01870(13) Uani 1 1 d . . . C12A C 2.3193(3) 0.78408(9) 0.44335(9) 0.0267(6) Uani 1 1 d . . . H12A H 2.3260 0.7528 0.4365 0.040 Uiso 1 1 calc R . . H12B H 2.2690 0.7871 0.4707 0.040 Uiso 1 1 calc R . . H12C H 2.4153 0.7921 0.4429 0.040 Uiso 1 1 calc R . . C13A C 2.3327(3) 0.81637(10) 0.35860(9) 0.0321(6) Uani 1 1 d . . . H13A H 2.4309 0.8195 0.3626 0.048 Uiso 1 1 calc R . . H13B H 2.2963 0.8401 0.3382 0.048 Uiso 1 1 calc R . . H13C H 2.3307 0.7867 0.3491 0.048 Uiso 1 1 calc R . . C14A C 2.2181(3) 0.87844(8) 0.42047(8) 0.0230(5) Uani 1 1 d . . . C15A C 2.0999(4) 0.91108(10) 0.41504(11) 0.0381(8) Uani 1 1 d . . . H15A H 2.0206 0.9040 0.4032 0.046 Uiso 1 1 calc R . . C16A C 2.0986(4) 0.95432(11) 0.42712(13) 0.0552(11) Uani 1 1 d . . . H16A H 2.0183 0.9768 0.4235 0.066 Uiso 1 1 calc R . . C17A C 2.2141(4) 0.96439(10) 0.44436(13) 0.0519(10) Uani 1 1 d . . . H17A H 2.2123 0.9938 0.4528 0.062 Uiso 1 1 calc R . . C18A C 2.3312(4) 0.93250(10) 0.44946(10) 0.0379(7) Uani 1 1 d . . . H18A H 2.4106 0.9399 0.4611 0.045 Uiso 1 1 calc R . . C19A C 2.3338(3) 0.88967(9) 0.43775(9) 0.0285(6) Uani 1 1 d . . . H19A H 2.4150 0.8676 0.4415 0.034 Uiso 1 1 calc R . . P20A P 2.17459(8) 0.86228(3) 0.57533(2) 0.02459(15) Uani 1 1 d . . . C21A C 2.1488(3) 0.82299(10) 0.61976(9) 0.0330(7) Uani 1 1 d . . . H21A H 2.2320 0.8193 0.6354 0.050 Uiso 1 1 calc R . . H21B H 2.1370 0.7937 0.6111 0.050 Uiso 1 1 calc R . . H21C H 2.0634 0.8347 0.6369 0.050 Uiso 1 1 calc R . . C22A C 2.3414(3) 0.83901(12) 0.54875(10) 0.0390(8) Uani 1 1 d . . . H22A H 2.3599 0.8578 0.5232 0.059 Uiso 1 1 calc R . . H22B H 2.3359 0.8082 0.5426 0.059 Uiso 1 1 calc R . . H22C H 2.4189 0.8385 0.5660 0.059 Uiso 1 1 calc R . . C23A C 2.2038(3) 0.91409(10) 0.59436(9) 0.0283(6) Uani 1 1 d . . . C24A C 2.2970(4) 0.94135(12) 0.57265(10) 0.0418(8) Uani 1 1 d . . . H24A H 2.3508 0.9319 0.5483 0.050 Uiso 1 1 calc R . . C25A C 2.3115(4) 0.98230(13) 0.58647(13) 0.0532(10) Uani 1 1 d . . . H25A H 2.3745 1.0009 0.5714 0.064 Uiso 1 1 calc R . . C26A C 2.2354(4) 0.99620(12) 0.62179(13) 0.0508(10) Uani 1 1 d . . . H26A H 2.2462 1.0242 0.6311 0.061 Uiso 1 1 calc R . . C27A C 2.1434(4) 0.96947(12) 0.64381(11) 0.0464(9) Uani 1 1 d . . . H27A H 2.0913 0.9789 0.6684 0.056 Uiso 1 1 calc R . . C28A C 2.1269(4) 0.92845(11) 0.62992(10) 0.0386(7) Uani 1 1 d . . . H28A H 2.0626 0.9102 0.6449 0.046 Uiso 1 1 calc R . . P29A P 2.11341(7) 0.64963(2) 0.45561(2) 0.02111(13) Uani 1 1 d . . . C30A C 2.0714(3) 0.59192(9) 0.46375(9) 0.0288(6) Uani 1 1 d . . . H30D H 2.1579 0.5710 0.4693 0.043 Uiso 1 1 calc R . . H30E H 2.0345 0.5842 0.4392 0.043 Uiso 1 1 calc R . . H30F H 1.9994 0.5896 0.4871 0.043 Uiso 1 1 calc R . . C31A C 2.2718(3) 0.64227(10) 0.41926(9) 0.0306(6) Uani 1 1 d . . . H31A H 2.3132 0.6705 0.4147 0.046 Uiso 1 1 calc R . . H31B H 2.2454 0.6344 0.3933 0.046 Uiso 1 1 calc R . . H31C H 2.3417 0.6180 0.4303 0.046 Uiso 1 1 calc R . . C32A C 2.1878(3) 0.65688(9) 0.50266(8) 0.0229(5) Uani 1 1 d . . . C33A C 2.1356(3) 0.69473(9) 0.52336(9) 0.0308(6) Uani 1 1 d . . . H33A H 2.0642 0.7169 0.5125 0.037 Uiso 1 1 calc R . . C34A C 2.1869(4) 0.70041(11) 0.55984(10) 0.0394(8) Uani 1 1 d . . . H34A H 2.1494 0.7262 0.5740 0.047 Uiso 1 1 calc R . . C35A C 2.2930(4) 0.66857(11) 0.57582(10) 0.0375(7) Uani 1 1 d . . . H35A H 2.3274 0.6723 0.6010 0.045 Uiso 1 1 calc R . . C36A C 2.3474(3) 0.63162(11) 0.55483(10) 0.0372(7) Uani 1 1 d . . . H36A H 2.4216 0.6101 0.5652 0.045 Uiso 1 1 calc R . . C37A C 2.2951(3) 0.62545(10) 0.51868(10) 0.0314(6) Uani 1 1 d . . . H37A H 2.3328 0.5995 0.5047 0.038 Uiso 1 1 calc R . . P38A P 1.75267(7) 0.67479(2) 0.48637(2) 0.02036(13) Uani 1 1 d . . . C39A C 1.8043(3) 0.66319(10) 0.53845(8) 0.0313(6) Uani 1 1 d . . . H39A H 1.7244 0.6534 0.5567 0.047 Uiso 1 1 calc R . . H39B H 1.8298 0.6907 0.5475 0.047 Uiso 1 1 calc R . . H39C H 1.8865 0.6392 0.5391 0.047 Uiso 1 1 calc R . . C40A C 1.5814(3) 0.70971(10) 0.49610(10) 0.0323(7) Uani 1 1 d . . . H40D H 1.5303 0.7135 0.4715 0.048 Uiso 1 1 calc R . . H40E H 1.5965 0.7394 0.5032 0.048 Uiso 1 1 calc R . . H40F H 1.5251 0.6951 0.5188 0.048 Uiso 1 1 calc R . . C41A C 1.7037(3) 0.62208(9) 0.47357(8) 0.0216(5) Uani 1 1 d . . . C42A C 1.6757(3) 0.58659(9) 0.50279(9) 0.0268(6) Uani 1 1 d . . . H42A H 1.6807 0.5897 0.5309 0.032 Uiso 1 1 calc R . . C43A C 1.6405(4) 0.54670(10) 0.49117(10) 0.0359(7) Uani 1 1 d . . . H43A H 1.6234 0.5226 0.5111 0.043 Uiso 1 1 calc R . . C44A C 1.6308(3) 0.54257(10) 0.45012(11) 0.0364(7) Uani 1 1 d . . . H44A H 1.6047 0.5158 0.4421 0.044 Uiso 1 1 calc R . . C45A C 1.6592(3) 0.57738(11) 0.42089(10) 0.0360(7) Uani 1 1 d . . . H45A H 1.6531 0.5744 0.3928 0.043 Uiso 1 1 calc R . . C46A C 1.6965(3) 0.61662(10) 0.43282(9) 0.0298(6) Uani 1 1 d . . . H46A H 1.7174 0.6402 0.4126 0.036 Uiso 1 1 calc R . . B1 B 1.2475(3) 1.02950(10) 0.10664(9) 0.0207(6) Uani 1 1 d . . . H1 H 1.307(3) 1.0304(10) 0.0759(9) 0.030(8) Uiso 1 1 d . . . B1' B 1.0485(4) 1.10250(14) 0.25643(10) 0.0333(8) Uani 1 1 d . . . H1' H 0.991(4) 1.0770(12) 0.2708(11) 0.047(10) Uiso 1 1 d . . . B2' B 0.9917(4) 1.16156(16) 0.26477(13) 0.0467(11) Uani 1 1 d . . . H2' H 0.898(4) 1.1729(12) 0.2822(11) 0.049(10) Uiso 1 1 d . . . B2 B 1.1463(3) 1.07749(9) 0.12951(9) 0.0183(5) Uani 1 1 d . . . H2 H 1.132(3) 1.1097(10) 0.1119(9) 0.026(8) Uiso 1 1 d . . . B3' B 1.1448(4) 1.13085(14) 0.28581(10) 0.0354(8) Uani 1 1 d . . . H3' H 1.140(4) 1.1211(11) 0.3193(11) 0.046(10) Uiso 1 1 d . . . B3 B 1.0601(3) 1.03492(10) 0.11446(9) 0.0209(6) Uani 1 1 d . . . H3 H 0.984(3) 1.0408(9) 0.0897(9) 0.023(8) Uiso 1 1 d . . . B4 B 1.1637(3) 0.98208(10) 0.12692(9) 0.0221(6) Uani 1 1 d . . . H4 H 1.155(4) 0.9537(11) 0.1082(10) 0.042(10) Uiso 1 1 d . . . B5' B 0.9849(4) 1.14100(13) 0.21706(11) 0.0347(8) Uani 1 1 d . . . H5' H 0.882(4) 1.1458(12) 0.2035(11) 0.058(11) Uiso 1 1 d . . . B5 B 1.3066(3) 1.05137(9) 0.14909(9) 0.0182(5) Uani 1 1 d . . . H51 H 1.318(3) 1.0178(10) 0.1744(9) 0.028(8) Uiso 1 1 d . . . B6' B 1.0423(5) 1.19458(14) 0.22192(14) 0.0486(11) Uani 1 1 d . . . H6' H 0.991(4) 1.2262(12) 0.2104(11) 0.054(11) Uiso 1 1 d . . . H56 H 1.067(4) 1.1661(11) 0.1931(11) 0.048(10) Uiso 1 1 d . . . H67 H 1.174(4) 1.1949(13) 0.2227(12) 0.065(12) Uiso 1 1 d . . . Pd6 Pd 1.15134(2) 1.083249(6) 0.195537(6) 0.01741(4) Uani 1 1 d . . . B7' B 1.1521(5) 1.18627(15) 0.26444(13) 0.0461(10) Uani 1 1 d . . . H7' H 1.150(3) 1.2164(11) 0.2790(10) 0.040(9) Uiso 1 1 d . . . B7 B 0.9935(3) 1.06207(10) 0.16009(9) 0.0195(6) Uani 1 1 d . . . H7 H 0.888(3) 1.0819(9) 0.1611(8) 0.021(7) Uiso 1 1 d . . . B8' B 1.3130(4) 1.14090(12) 0.26452(10) 0.0283(7) Uani 1 1 d . . . H8' H 1.366(4) 1.1525(12) 0.2387(11) 0.052(11) Uiso 1 1 d . . . B8 B 1.0072(3) 0.99952(10) 0.15911(9) 0.0208(6) Uani 1 1 d . . . H8 H 0.910(3) 0.9880(9) 0.1609(9) 0.022(7) Uiso 1 1 d . . . H78 H 1.011(4) 1.0257(11) 0.1855(10) 0.046(10) Uiso 1 1 d . . . B9' B 1.2444(4) 1.08911(12) 0.25727(10) 0.0281(7) Uani 1 1 d . . . H9' H 1.292(3) 1.0586(11) 0.2737(10) 0.034(9) Uiso 1 1 d . . . H9" H 1.296(4) 1.0888(12) 0.2236(11) 0.053(11) Uiso 1 1 d . . . Pd9 Pd 1.18080(2) 0.955600(6) 0.192287(6) 0.01905(4) Uani 1 1 d . . . B10 B 1.3242(3) 0.98982(10) 0.14511(9) 0.0211(6) Uani 1 1 d . . . H10 H 1.431(3) 0.9721(9) 0.1379(8) 0.018(7) Uiso 1 1 d . . . P11 P 1.48937(7) 1.07125(2) 0.14601(2) 0.01899(13) Uani 1 1 d . . . C12 C 1.5824(3) 1.04191(10) 0.18796(10) 0.0319(7) Uani 1 1 d . . . H12G H 1.6766 1.0514 0.1868 0.048 Uiso 1 1 calc R . . H12H H 1.5933 1.0092 0.1859 0.048 Uiso 1 1 calc R . . H12I H 1.5276 1.0492 0.2139 0.048 Uiso 1 1 calc R . . C13 C 1.6029(3) 1.05741(10) 0.10028(10) 0.0331(7) Uani 1 1 d . . . H13G H 1.5674 1.0768 0.0768 0.050 Uiso 1 1 calc R . . H13H H 1.6026 1.0257 0.0960 0.050 Uiso 1 1 calc R . . H13I H 1.7003 1.0623 0.1033 0.050 Uiso 1 1 calc R . . C14 C 1.4846(3) 1.13118(8) 0.14950(8) 0.0210(5) Uani 1 1 d . . . C15 C 1.3710(3) 1.16158(9) 0.13588(9) 0.0312(6) Uani 1 1 d . . . H15 H 1.2951 1.1508 0.1253 0.037 Uiso 1 1 calc R . . C16 C 1.3681(4) 1.20789(10) 0.13770(11) 0.0389(8) Uani 1 1 d . . . H16 H 1.2917 1.2287 0.1277 0.047 Uiso 1 1 calc R . . C17 C 1.4773(4) 1.22343(10) 0.15420(11) 0.0396(8) Uani 1 1 d . . . H17 H 1.4748 1.2549 0.1558 0.048 Uiso 1 1 calc R . . C18 C 1.5889(3) 1.19349(10) 0.16816(10) 0.0358(7) Uani 1 1 d . . . H18 H 1.6630 1.2043 0.1795 0.043 Uiso 1 1 calc R . . C19 C 1.5941(3) 1.14725(9) 0.16573(9) 0.0283(6) Uani 1 1 d . . . H19 H 1.6722 1.1267 0.1751 0.034 Uiso 1 1 calc R . . P20 P 1.44610(9) 1.13549(3) 0.30479(3) 0.0392(2) Uani 1 1 d . . . C21 C 1.6207(4) 1.1139(2) 0.28158(14) 0.0890(19) Uani 1 1 d . . . H21D H 1.6902 1.1108 0.3018 0.133 Uiso 1 1 calc R . . H21E H 1.6484 1.1348 0.2584 0.133 Uiso 1 1 calc R . . H21F H 1.6181 1.0843 0.2720 0.133 Uiso 1 1 calc R . . C22 C 1.4170(5) 1.09609(12) 0.34831(11) 0.0525(10) Uani 1 1 d . . . H22D H 1.4970 1.0930 0.3651 0.079 Uiso 1 1 calc R . . H22E H 1.4097 1.0666 0.3391 0.079 Uiso 1 1 calc R . . H22F H 1.3284 1.1071 0.3645 0.079 Uiso 1 1 calc R . . C23 C 1.4655(4) 1.18764(12) 0.32451(10) 0.0422(8) Uani 1 1 d . . . C24 C 1.5336(6) 1.21921(19) 0.29922(14) 0.093(2) Uani 1 1 d . . . H24 H 1.5706 1.2130 0.2722 0.112 Uiso 1 1 calc R . . C25 C 1.5471(8) 1.2599(2) 0.3138(2) 0.121(3) Uani 1 1 d . . . H25 H 1.5953 1.2813 0.2967 0.146 Uiso 1 1 calc R . . C26 C 1.4916(6) 1.26979(16) 0.35279(19) 0.090(2) Uani 1 1 d . . . H26 H 1.4978 1.2983 0.3620 0.108 Uiso 1 1 calc R . . C27 C 1.4286(5) 1.23857(13) 0.37780(15) 0.0620(12) Uani 1 1 d . . . H27 H 1.3942 1.2446 0.4051 0.074 Uiso 1 1 calc R . . C28 C 1.4140(4) 1.19759(11) 0.36355(11) 0.0402(8) Uani 1 1 d . . . H28 H 1.3677 1.1761 0.3812 0.048 Uiso 1 1 calc R . . P29 P 1.37416(8) 0.90753(2) 0.21810(2) 0.02625(15) Uani 1 1 d . . . C30 C 1.5459(3) 0.90005(10) 0.18738(11) 0.0384(8) Uani 1 1 d . . . H30G H 1.5853 0.9286 0.1838 0.058 Uiso 1 1 calc R . . H30H H 1.5329 0.8909 0.1606 0.058 Uiso 1 1 calc R . . H30I H 1.6116 0.8767 0.2013 0.058 Uiso 1 1 calc R . . C31 C 1.3392(3) 0.84893(9) 0.22659(11) 0.0352(7) Uani 1 1 d . . . H31G H 1.4218 0.8298 0.2374 0.053 Uiso 1 1 calc R . . H31H H 1.3222 0.8385 0.2007 0.053 Uiso 1 1 calc R . . H31I H 1.2551 0.8471 0.2462 0.053 Uiso 1 1 calc R . . C32 C 1.4240(3) 0.92036(9) 0.26709(9) 0.0301(6) Uani 1 1 d . . . C33 C 1.3589(4) 0.95963(10) 0.28332(11) 0.0396(8) Uani 1 1 d . . . H33 H 1.2920 0.9798 0.2686 0.048 Uiso 1 1 calc R . . C34 C 1.3902(5) 0.97001(12) 0.32123(12) 0.0526(10) Uani 1 1 d . . . H34 H 1.3430 0.9967 0.3326 0.063 Uiso 1 1 calc R . . C35 C 1.4914(4) 0.94090(13) 0.34224(12) 0.0511(10) Uani 1 1 d . . . H35 H 1.5130 0.9477 0.3681 0.061 Uiso 1 1 calc R . . C36 C 1.5593(4) 0.90266(13) 0.32589(11) 0.0472(10) Uani 1 1 d . . . H36 H 1.6298 0.8833 0.3400 0.057 Uiso 1 1 calc R . . C37 C 1.5256(3) 0.89199(11) 0.28862(11) 0.0382(8) Uani 1 1 d . . . H37 H 1.5724 0.8650 0.2776 0.046 Uiso 1 1 calc R . . P38 P 1.00606(7) 0.93129(2) 0.24153(2) 0.02040(13) Uani 1 1 d . . . C39 C 0.8372(3) 0.96869(10) 0.25013(9) 0.0320(6) Uani 1 1 d . . . H39J H 0.7911 0.9748 0.2247 0.048 Uiso 1 1 calc R . . H39K H 0.8554 0.9972 0.2591 0.048 Uiso 1 1 calc R . . H39L H 0.7747 0.9541 0.2712 0.048 Uiso 1 1 calc R . . C40 C 1.0490(3) 0.91773(10) 0.29461(8) 0.0308(6) Uani 1 1 d . . . H40G H 0.9663 0.9079 0.3115 0.046 Uiso 1 1 calc R . . H40H H 1.0737 0.9446 0.3050 0.046 Uiso 1 1 calc R . . H40I H 1.1300 0.8934 0.2957 0.046 Uiso 1 1 calc R . . C41 C 0.9516(3) 0.87981(9) 0.22748(8) 0.0221(5) Uani 1 1 d . . . C42 C 0.8995(3) 0.84758(9) 0.25616(9) 0.0291(6) Uani 1 1 d . . . H42 H 0.8892 0.8523 0.2844 0.035 Uiso 1 1 calc R . . C43 C 0.8623(4) 0.80833(10) 0.24378(10) 0.0376(7) Uani 1 1 d . . . H43 H 0.8288 0.7861 0.2635 0.045 Uiso 1 1 calc R . . C44 C 0.8743(3) 0.80189(10) 0.20259(10) 0.0370(7) Uani 1 1 d . . . H44 H 0.8477 0.7754 0.1941 0.044 Uiso 1 1 calc R . . C45 C 0.9246(3) 0.83371(11) 0.17384(10) 0.0355(7) Uani 1 1 d . . . H45 H 0.9317 0.8292 0.1456 0.043 Uiso 1 1 calc R . . C46 C 0.9650(3) 0.87245(10) 0.18603(8) 0.0278(6) Uani 1 1 d . . . H46 H 1.0017 0.8940 0.1662 0.033 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1C 0.0188(14) 0.0213(13) 0.0160(13) -0.0024(10) -0.0001(10) -0.0027(11) B1'C 0.0244(16) 0.0292(15) 0.0196(14) -0.0052(12) -0.0015(11) -0.0125(12) B2C 0.0151(14) 0.0180(13) 0.0228(14) -0.0035(11) -0.0011(10) -0.0008(10) B2'C 0.0228(16) 0.0397(18) 0.0218(15) -0.0128(13) 0.0060(12) -0.0139(14) B3C 0.0192(14) 0.0188(13) 0.0197(14) -0.0010(10) -0.0040(11) -0.0007(11) B3'C 0.0240(16) 0.0304(15) 0.0193(14) -0.0070(12) -0.0002(11) -0.0129(12) B4C 0.0227(15) 0.0204(13) 0.0161(13) -0.0027(10) -0.0034(11) -0.0038(11) B5C 0.0152(13) 0.0128(12) 0.0235(14) -0.0014(10) 0.0002(10) 0.0008(10) B5'C 0.0206(16) 0.0391(18) 0.0209(15) -0.0087(13) 0.0031(12) -0.0103(13) Pd6C 0.01330(9) 0.02055(9) 0.01725(9) -0.00583(7) -0.00090(7) -0.00408(7) B6'C 0.0222(17) 0.0381(19) 0.0370(19) -0.0124(15) 0.0032(14) 0.0004(14) B7C 0.0162(14) 0.0206(13) 0.0196(14) -0.0027(10) -0.0022(10) -0.0027(11) B7'C 0.0252(17) 0.0359(18) 0.0321(18) -0.0158(14) 0.0040(13) -0.0090(14) B8C 0.0185(14) 0.0201(13) 0.0187(13) -0.0032(10) -0.0040(10) -0.0042(11) B8'C 0.0228(16) 0.0271(15) 0.0221(15) -0.0100(12) 0.0013(11) -0.0095(12) Pd9C 0.01594(9) 0.01584(8) 0.01514(9) -0.00101(6) -0.00167(7) -0.00325(7) B9'C 0.0205(15) 0.0255(15) 0.0242(15) -0.0072(12) -0.0045(11) -0.0053(12) B10C 0.0186(14) 0.0197(13) 0.0193(13) -0.0018(10) -0.0014(10) -0.0007(11) P11C 0.0141(3) 0.0193(3) 0.0269(3) -0.0011(3) 0.0015(3) -0.0031(2) C12C 0.0282(16) 0.0347(16) 0.0391(17) -0.0102(13) 0.0149(13) -0.0107(13) C13C 0.0175(14) 0.0300(15) 0.0471(18) 0.0051(13) -0.0102(12) -0.0034(11) C14C 0.0184(13) 0.0220(12) 0.0284(14) -0.0027(10) 0.0016(10) -0.0069(10) C15C 0.0243(16) 0.0324(16) 0.060(2) -0.0157(15) -0.0103(14) -0.0028(12) C16C 0.0366(19) 0.0406(18) 0.054(2) -0.0152(15) -0.0066(16) -0.0147(15) C17C 0.043(2) 0.0245(15) 0.053(2) -0.0082(14) 0.0048(16) -0.0130(14) C18C 0.046(2) 0.0222(16) 0.134(4) -0.007(2) -0.034(3) 0.0002(16) C19C 0.036(2) 0.0215(15) 0.112(4) 0.0022(18) -0.032(2) -0.0040(14) P20C 0.0262(4) 0.0360(4) 0.0234(4) -0.0137(3) 0.0024(3) -0.0164(3) C21C 0.046(2) 0.052(2) 0.0385(18) -0.0307(16) 0.0013(15) -0.0125(16) C22C 0.0366(19) 0.0492(19) 0.0408(18) -0.0044(15) 0.0021(14) -0.0277(16) C23C 0.0278(15) 0.0414(16) 0.0246(14) -0.0101(12) -0.0052(11) -0.0184(13) C24C 0.050(2) 0.0451(18) 0.0268(15) -0.0122(13) 0.0004(14) -0.0277(16) C25C 0.069(3) 0.053(2) 0.0343(18) 0.0012(16) -0.0161(18) -0.041(2) C26C 0.052(2) 0.045(2) 0.054(2) 0.0024(17) -0.0284(19) -0.0245(17) C27C 0.0307(19) 0.052(2) 0.059(2) -0.0100(18) -0.0088(16) -0.0133(16) C28C 0.0288(17) 0.0500(19) 0.0350(17) -0.0103(14) -0.0011(13) -0.0136(14) P29C 0.0193(3) 0.0174(3) 0.0208(3) -0.0019(2) -0.0028(2) -0.0009(2) C30C 0.0297(15) 0.0189(12) 0.0329(15) -0.0029(11) -0.0059(12) -0.0035(11) C31C 0.0268(15) 0.0256(14) 0.0304(15) -0.0013(11) 0.0025(12) 0.0020(11) C32C 0.0182(13) 0.0231(12) 0.0219(13) 0.0006(10) -0.0038(10) -0.0055(10) C33C 0.0284(15) 0.0256(13) 0.0242(14) 0.0000(11) -0.0064(11) -0.0031(11) C34C 0.0392(18) 0.0315(15) 0.0272(15) -0.0053(12) -0.0086(13) -0.0054(13) C35C 0.0376(18) 0.0362(16) 0.0241(14) 0.0015(12) -0.0093(12) -0.0148(13) C36C 0.0269(16) 0.0332(15) 0.0354(16) 0.0099(12) -0.0128(12) -0.0090(12) C37C 0.0241(15) 0.0251(13) 0.0342(15) 0.0020(11) -0.0082(12) -0.0043(11) P38C 0.0202(3) 0.0198(3) 0.0168(3) -0.0012(2) 0.0002(2) -0.0058(2) C39C 0.0367(17) 0.0393(16) 0.0172(13) -0.0036(11) -0.0024(11) -0.0173(13) C40C 0.0254(15) 0.0296(15) 0.0370(16) 0.0008(12) 0.0104(12) -0.0033(12) C41C 0.0168(12) 0.0196(12) 0.0212(12) -0.0032(9) -0.0020(9) -0.0053(9) C42C 0.0330(16) 0.0254(13) 0.0227(13) -0.0036(10) -0.0008(11) -0.0110(12) C43C 0.0428(19) 0.0258(14) 0.0376(17) -0.0035(12) 0.0013(14) -0.0153(13) C44C 0.0315(16) 0.0303(15) 0.0406(17) -0.0149(13) 0.0001(13) -0.0132(12) C45C 0.0365(18) 0.0437(17) 0.0269(15) -0.0135(13) -0.0050(12) -0.0118(14) C46C 0.0321(16) 0.0320(14) 0.0191(13) -0.0019(11) -0.0032(11) -0.0116(12) B1B 0.0204(15) 0.0238(14) 0.0145(13) -0.0029(10) -0.0016(10) -0.0043(11) B1'B 0.0219(16) 0.0349(17) 0.0189(14) -0.0097(12) 0.0007(11) -0.0083(13) B2B 0.0148(13) 0.0217(13) 0.0187(13) -0.0023(10) -0.0035(10) -0.0048(10) B2'B 0.0206(16) 0.048(2) 0.0266(16) -0.0184(14) 0.0021(12) -0.0081(14) B3B 0.0227(15) 0.0201(13) 0.0180(13) -0.0023(10) -0.0070(11) -0.0063(11) B3'B 0.0205(15) 0.0359(17) 0.0190(14) -0.0077(12) 0.0001(11) -0.0091(13) B4B 0.0264(16) 0.0198(13) 0.0175(13) -0.0034(10) -0.0022(11) -0.0071(11) B5B 0.0151(13) 0.0179(12) 0.0154(12) 0.0013(10) -0.0018(10) -0.0040(10) B5'B 0.0175(15) 0.0449(19) 0.0209(15) -0.0151(13) -0.0011(11) -0.0039(13) Pd6B 0.01285(9) 0.02213(9) 0.01534(9) -0.00541(7) -0.00243(7) -0.00419(7) B6'B 0.0249(17) 0.0372(18) 0.0360(18) -0.0160(15) -0.0066(14) 0.0053(14) B7B 0.0161(14) 0.0201(13) 0.0170(13) -0.0038(10) -0.0061(10) -0.0051(10) B7'B 0.0259(17) 0.0325(17) 0.0333(18) -0.0154(14) -0.0016(13) -0.0028(13) B8B 0.0194(14) 0.0203(13) 0.0192(13) -0.0017(10) -0.0070(11) -0.0065(11) B8'B 0.0218(16) 0.0316(16) 0.0225(15) -0.0108(12) -0.0023(12) -0.0074(12) Pd9B 0.01752(10) 0.01736(9) 0.01674(9) -0.00087(7) -0.00233(7) -0.00487(7) B9'B 0.0215(15) 0.0263(14) 0.0165(13) -0.0061(11) -0.0054(11) -0.0062(12) B10B 0.0182(14) 0.0202(13) 0.0205(14) -0.0033(11) -0.0021(11) -0.0026(11) P11B 0.0138(3) 0.0189(3) 0.0201(3) -0.0015(2) -0.0011(2) -0.0043(2) C12B 0.0162(13) 0.0303(14) 0.0330(15) 0.0019(11) -0.0071(11) -0.0050(11) C13B 0.0207(14) 0.0316(14) 0.0320(15) -0.0088(12) 0.0073(11) -0.0065(11) C14B 0.0211(13) 0.0198(12) 0.0177(12) -0.0043(9) 0.0001(9) -0.0054(10) C15B 0.0212(14) 0.0283(14) 0.0371(16) -0.0038(12) -0.0063(12) -0.0060(11) C16B 0.0326(17) 0.0328(16) 0.0451(19) -0.0097(13) -0.0037(14) -0.0165(13) C17B 0.0421(19) 0.0220(14) 0.0378(17) -0.0069(12) 0.0000(14) -0.0104(13) C18B 0.0361(18) 0.0243(14) 0.0437(18) -0.0058(12) -0.0139(14) 0.0001(12) C19B 0.0279(15) 0.0244(13) 0.0300(14) -0.0049(11) -0.0117(11) -0.0061(11) P20B 0.0238(4) 0.0395(4) 0.0233(4) -0.0138(3) -0.0001(3) -0.0140(3) C21B 0.0407(19) 0.0453(18) 0.0355(17) -0.0228(14) -0.0040(14) -0.0087(15) C22B 0.0357(19) 0.062(2) 0.0392(18) -0.0087(16) -0.0012(14) -0.0288(17) C23B 0.0223(14) 0.0441(17) 0.0266(14) -0.0164(12) -0.0023(11) -0.0157(12) C24B 0.0325(17) 0.0483(18) 0.0280(15) -0.0134(13) -0.0015(12) -0.0160(14) C25B 0.047(2) 0.051(2) 0.0295(16) -0.0100(14) -0.0110(14) -0.0199(16) C26B 0.047(2) 0.053(2) 0.046(2) -0.0092(16) -0.0221(17) -0.0195(17) C27B 0.0313(19) 0.058(2) 0.055(2) -0.0252(18) -0.0083(16) -0.0035(16) C28B 0.0294(17) 0.058(2) 0.0298(16) -0.0184(15) -0.0012(13) -0.0118(15) P29B 0.0214(3) 0.0177(3) 0.0236(3) -0.0017(2) -0.0035(3) -0.0018(2) C30B 0.0373(17) 0.0187(13) 0.0403(17) -0.0009(11) -0.0100(13) -0.0044(12) C31B 0.0307(16) 0.0251(14) 0.0340(16) -0.0026(12) 0.0011(12) 0.0055(12) C32B 0.0193(13) 0.0222(12) 0.0256(13) -0.0004(10) -0.0040(10) -0.0044(10) C33B 0.0276(15) 0.0279(14) 0.0287(15) -0.0015(11) -0.0086(11) -0.0028(11) C34B 0.0374(18) 0.0363(16) 0.0321(16) -0.0063(13) -0.0105(13) -0.0089(13) C35B 0.0391(19) 0.0472(19) 0.0266(15) 0.0055(13) -0.0111(13) -0.0202(15) C36B 0.0298(16) 0.0384(17) 0.0350(17) 0.0134(13) -0.0133(13) -0.0105(13) C37B 0.0262(15) 0.0253(14) 0.0346(16) 0.0031(11) -0.0096(12) -0.0031(11) P38B 0.0220(3) 0.0222(3) 0.0174(3) -0.0012(2) -0.0011(2) -0.0083(3) C39B 0.0307(16) 0.0306(15) 0.0322(16) -0.0018(12) 0.0071(12) -0.0074(12) C40B 0.0385(18) 0.0494(18) 0.0202(14) -0.0005(12) -0.0020(12) -0.0221(15) C41B 0.0187(13) 0.0221(12) 0.0253(13) -0.0019(10) -0.0044(10) -0.0056(10) C42B 0.0332(17) 0.0267(14) 0.0294(15) -0.0020(11) 0.0027(12) -0.0115(12) C43B 0.0399(19) 0.0278(15) 0.053(2) -0.0017(14) 0.0087(16) -0.0164(14) C44B 0.0335(18) 0.0321(16) 0.064(2) -0.0218(16) 0.0000(16) -0.0144(14) C45B 0.0370(18) 0.0392(17) 0.0411(18) -0.0197(14) -0.0103(14) -0.0069(14) C46B 0.0314(16) 0.0325(15) 0.0249(14) -0.0034(11) -0.0044(12) -0.0086(12) B1A 0.0194(14) 0.0239(14) 0.0171(13) -0.0042(11) -0.0030(11) -0.0046(11) B1'A 0.0221(16) 0.0327(16) 0.0201(14) -0.0101(12) -0.0022(11) -0.0078(12) B2A 0.0158(14) 0.0207(13) 0.0208(14) -0.0028(11) -0.0040(10) -0.0035(11) B2'A 0.0217(16) 0.0453(19) 0.0228(15) -0.0205(14) -0.0026(12) 0.0005(14) B3A 0.0201(15) 0.0238(14) 0.0164(13) -0.0035(11) -0.0058(11) -0.0037(11) B3'A 0.0238(16) 0.0271(15) 0.0193(14) -0.0060(11) -0.0042(11) -0.0049(12) B4A 0.0192(14) 0.0190(13) 0.0187(13) -0.0041(10) -0.0024(10) -0.0040(11) B5A 0.0126(13) 0.0163(12) 0.0183(13) 0.0008(10) -0.0007(10) -0.0024(10) B5'A 0.0237(17) 0.0361(18) 0.0284(16) -0.0163(14) -0.0104(13) 0.0057(13) Pd6A 0.01472(9) 0.01981(9) 0.01750(9) -0.00614(7) -0.00474(7) -0.00208(7) B6'A 0.042(2) 0.0341(18) 0.0354(19) -0.0179(15) -0.0212(16) 0.0127(16) B7'A 0.0354(19) 0.0244(15) 0.0282(16) -0.0112(13) -0.0100(14) 0.0036(13) B7A 0.0175(14) 0.0201(13) 0.0193(13) -0.0043(10) -0.0060(10) -0.0019(11) B8A 0.0179(14) 0.0193(13) 0.0201(14) -0.0033(10) -0.0048(11) -0.0031(11) B8'A 0.0224(16) 0.0267(15) 0.0220(15) -0.0046(12) -0.0047(11) -0.0054(12) Pd9A 0.01659(9) 0.01612(9) 0.01856(9) -0.00220(7) -0.00150(7) -0.00376(7) B9'A 0.0217(15) 0.0207(14) 0.0241(15) -0.0079(11) -0.0065(11) 0.0012(11) B10A 0.0216(15) 0.0168(13) 0.0162(13) -0.0018(10) -0.0010(10) -0.0040(11) P11A 0.0152(3) 0.0184(3) 0.0232(3) -0.0007(2) -0.0033(2) -0.0045(2) C12A 0.0205(14) 0.0236(13) 0.0366(16) 0.0030(11) -0.0080(11) -0.0047(11) C13A 0.0264(16) 0.0387(16) 0.0317(16) -0.0041(13) 0.0048(12) -0.0116(13) C14A 0.0221(14) 0.0200(12) 0.0290(14) -0.0011(10) -0.0066(11) -0.0073(10) C15A 0.0357(18) 0.0230(14) 0.060(2) -0.0022(14) -0.0267(16) -0.0033(12) C16A 0.056(2) 0.0209(15) 0.093(3) -0.0050(17) -0.040(2) 0.0046(15) C17A 0.059(2) 0.0189(14) 0.084(3) -0.0098(16) -0.034(2) -0.0031(15) C18A 0.0365(18) 0.0322(16) 0.051(2) -0.0073(14) -0.0176(15) -0.0111(14) C19A 0.0197(14) 0.0272(14) 0.0406(17) -0.0078(12) -0.0067(12) -0.0036(11) P20A 0.0209(4) 0.0345(4) 0.0211(3) -0.0084(3) -0.0064(3) -0.0052(3) C21A 0.0379(18) 0.0387(16) 0.0240(14) -0.0029(12) -0.0090(12) -0.0056(13) C22A 0.0225(16) 0.059(2) 0.0367(17) -0.0177(15) -0.0046(13) 0.0007(14) C23A 0.0255(15) 0.0370(15) 0.0259(14) -0.0031(12) -0.0114(11) -0.0086(12) C24A 0.043(2) 0.050(2) 0.0367(18) -0.0040(15) -0.0078(15) -0.0174(16) C25A 0.055(2) 0.053(2) 0.060(3) 0.0070(19) -0.021(2) -0.0305(19) C26A 0.059(3) 0.0382(19) 0.063(3) -0.0056(17) -0.029(2) -0.0141(17) C27A 0.057(2) 0.0422(19) 0.045(2) -0.0176(16) -0.0098(17) -0.0102(17) C28A 0.044(2) 0.0396(17) 0.0360(17) -0.0108(14) -0.0056(14) -0.0120(15) P29A 0.0197(3) 0.0172(3) 0.0257(3) -0.0026(3) -0.0011(3) -0.0009(2) C30A 0.0299(16) 0.0193(13) 0.0375(16) -0.0037(11) -0.0018(12) -0.0043(11) C31A 0.0268(15) 0.0274(14) 0.0338(16) -0.0042(12) 0.0063(12) 0.0018(12) C32A 0.0198(13) 0.0223(12) 0.0269(14) -0.0011(10) -0.0022(10) -0.0044(10) C33A 0.0350(17) 0.0243(14) 0.0347(16) -0.0057(12) -0.0137(13) 0.0003(12) C34A 0.048(2) 0.0378(17) 0.0349(17) -0.0099(13) -0.0166(15) -0.0025(15) C35A 0.0403(19) 0.0463(19) 0.0295(16) 0.0091(14) -0.0156(14) -0.0171(15) C36A 0.0287(17) 0.0384(17) 0.0436(18) 0.0151(14) -0.0113(14) -0.0087(13) C37A 0.0275(16) 0.0246(14) 0.0402(17) 0.0038(12) -0.0060(13) -0.0005(12) P38A 0.0202(3) 0.0211(3) 0.0201(3) -0.0007(2) -0.0012(2) -0.0054(3) C39A 0.0362(17) 0.0385(16) 0.0213(14) -0.0028(12) -0.0037(12) -0.0115(13) C40A 0.0245(15) 0.0287(15) 0.0397(17) 0.0027(12) 0.0063(12) -0.0025(12) C41A 0.0157(13) 0.0254(13) 0.0242(13) -0.0015(10) -0.0030(10) -0.0043(10) C42A 0.0290(15) 0.0250(13) 0.0266(14) -0.0001(11) -0.0009(11) -0.0076(11) C43A 0.0413(19) 0.0255(14) 0.0411(18) -0.0007(13) 0.0054(14) -0.0131(13) C44A 0.0289(17) 0.0332(16) 0.051(2) -0.0155(14) 0.0001(14) -0.0115(13) C45A 0.0386(18) 0.0411(17) 0.0328(16) -0.0122(13) -0.0076(13) -0.0107(14) C46A 0.0371(17) 0.0304(14) 0.0241(14) -0.0003(11) -0.0063(12) -0.0110(12) B1 0.0218(15) 0.0229(14) 0.0179(13) -0.0049(11) -0.0015(11) -0.0027(11) B1' 0.0244(17) 0.058(2) 0.0199(15) -0.0120(15) 0.0011(12) -0.0112(16) B2' 0.0245(19) 0.073(3) 0.045(2) -0.039(2) -0.0068(16) 0.0129(19) B2 0.0186(14) 0.0195(13) 0.0171(13) -0.0007(10) -0.0044(10) -0.0022(11) B3' 0.0214(17) 0.065(2) 0.0212(16) -0.0179(16) -0.0007(12) -0.0033(16) B3 0.0225(15) 0.0197(13) 0.0216(14) -0.0022(11) -0.0059(11) -0.0038(11) B4 0.0231(16) 0.0204(14) 0.0241(15) -0.0058(11) -0.0019(11) -0.0043(11) B5' 0.0241(17) 0.047(2) 0.0344(18) -0.0207(16) -0.0100(14) 0.0074(15) B5 0.0137(13) 0.0210(13) 0.0193(13) 0.0002(10) 0.0001(10) -0.0034(10) B6' 0.054(3) 0.041(2) 0.055(3) -0.0262(19) -0.029(2) 0.0132(19) Pd6 0.01314(9) 0.02332(9) 0.01634(9) -0.00450(7) -0.00277(7) -0.00159(7) B7' 0.045(2) 0.048(2) 0.050(2) -0.0325(19) -0.0188(19) 0.0076(19) B7 0.0157(14) 0.0221(14) 0.0226(14) -0.0055(11) -0.0059(11) -0.0031(11) B8' 0.0237(17) 0.0411(18) 0.0218(15) -0.0132(13) -0.0062(12) 0.0000(14) B8 0.0192(15) 0.0212(14) 0.0234(15) -0.0013(11) -0.0063(11) -0.0051(11) B9' 0.0272(17) 0.0380(18) 0.0201(15) -0.0046(13) -0.0076(12) -0.0030(14) Pd9 0.01693(10) 0.01736(9) 0.02301(10) 0.00031(7) -0.00302(7) -0.00358(7) B10 0.0226(15) 0.0197(13) 0.0206(14) -0.0024(11) -0.0004(11) -0.0033(11) P11 0.0144(3) 0.0185(3) 0.0231(3) -0.0008(2) 0.0010(2) -0.0022(2) C12 0.0200(14) 0.0336(15) 0.0423(18) 0.0070(13) -0.0100(12) -0.0059(12) C13 0.0306(16) 0.0270(14) 0.0402(17) -0.0096(12) 0.0134(13) -0.0069(12) C14 0.0185(13) 0.0212(12) 0.0236(13) -0.0038(10) 0.0009(10) -0.0043(10) C15 0.0316(16) 0.0245(14) 0.0404(17) -0.0045(12) -0.0125(13) -0.0057(12) C16 0.0385(19) 0.0239(14) 0.056(2) -0.0045(14) -0.0147(16) -0.0001(13) C17 0.0371(19) 0.0245(15) 0.060(2) -0.0166(14) -0.0024(16) -0.0066(13) C18 0.0288(17) 0.0328(16) 0.050(2) -0.0118(14) -0.0063(14) -0.0108(13) C19 0.0189(14) 0.0272(14) 0.0397(16) -0.0037(12) -0.0037(12) -0.0050(11) P20 0.0273(4) 0.0664(6) 0.0279(4) -0.0158(4) -0.0108(3) -0.0051(4) C21 0.025(2) 0.177(6) 0.065(3) -0.045(3) -0.0156(19) 0.016(3) C22 0.081(3) 0.0413(19) 0.042(2) -0.0092(16) -0.031(2) -0.0080(19) C23 0.0377(19) 0.060(2) 0.0362(18) 0.0036(15) -0.0200(15) -0.0258(16) C24 0.123(5) 0.128(5) 0.051(3) 0.028(3) -0.034(3) -0.094(4) C25 0.175(7) 0.119(5) 0.102(5) 0.056(4) -0.076(5) -0.119(5) C26 0.120(5) 0.057(3) 0.116(5) 0.021(3) -0.084(4) -0.047(3) C27 0.069(3) 0.044(2) 0.078(3) -0.010(2) -0.036(2) -0.001(2) C28 0.043(2) 0.0349(17) 0.0436(19) -0.0029(14) -0.0105(15) -0.0048(14) P29 0.0204(4) 0.0200(3) 0.0370(4) 0.0034(3) -0.0045(3) -0.0013(3) C30 0.0232(16) 0.0299(15) 0.056(2) 0.0058(14) 0.0031(14) 0.0041(12) C31 0.0305(17) 0.0218(14) 0.052(2) 0.0008(13) -0.0042(14) -0.0030(12) C32 0.0258(15) 0.0279(14) 0.0384(17) 0.0093(12) -0.0128(12) -0.0103(12) C33 0.044(2) 0.0303(16) 0.048(2) 0.0005(14) -0.0226(16) -0.0070(14) C34 0.069(3) 0.0406(19) 0.055(2) -0.0029(17) -0.028(2) -0.0155(18) C35 0.062(3) 0.054(2) 0.047(2) 0.0158(17) -0.0322(19) -0.035(2) C36 0.037(2) 0.054(2) 0.053(2) 0.0278(18) -0.0240(17) -0.0222(17) C37 0.0286(17) 0.0340(16) 0.050(2) 0.0166(14) -0.0121(14) -0.0059(13) P38 0.0205(3) 0.0212(3) 0.0204(3) -0.0008(2) -0.0039(3) -0.0055(3) C39 0.0275(16) 0.0305(15) 0.0350(16) 0.0004(12) 0.0019(12) -0.0009(12) C40 0.0379(17) 0.0340(15) 0.0225(14) -0.0026(11) -0.0091(12) -0.0072(13) C41 0.0192(13) 0.0252(13) 0.0226(13) -0.0018(10) -0.0037(10) -0.0047(10) C42 0.0329(16) 0.0288(14) 0.0269(14) 0.0010(11) -0.0030(12) -0.0104(12) C43 0.0395(19) 0.0329(16) 0.0427(18) 0.0010(13) 0.0006(14) -0.0190(14) C44 0.0372(18) 0.0306(15) 0.0475(19) -0.0116(14) -0.0046(15) -0.0126(13) C45 0.0385(18) 0.0425(17) 0.0302(16) -0.0135(13) -0.0032(13) -0.0133(14) C46 0.0327(16) 0.0303(14) 0.0222(14) -0.0026(11) -0.0023(11) -0.0104(12) _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 B1C B3C 1.751(4) . ? B1C B4C 1.783(4) . ? B1C B5C 1.784(4) . ? B1C B10C 1.785(4) . ? B1C B2C 1.792(4) . ? B1C H1C 1.04(3) . ? B1'C B5'C 1.743(5) . ? B1'C B3'C 1.772(4) . ? B1'C B2'C 1.807(5) . ? B1'C B9'C 1.853(4) . ? B1'C Pd6C 2.252(3) . ? B1'C H1'C 1.09(3) . ? B2C B3C 1.763(4) . ? B2C B5C 1.764(4) . ? B2C B7C 1.770(4) . ? B2C Pd6C 2.241(3) . ? B2C H2C 1.09(3) . ? B2'C B6'C 1.719(5) . ? B2'C B3'C 1.761(5) . ? B2'C B5'C 1.778(4) . ? B2'C B7'C 1.801(5) . ? B2'C H2'C 1.11(3) . ? B3C B4C 1.767(4) . ? B3C B8C 1.796(4) . ? B3C B7C 1.796(4) . ? B3C H3C 1.09(3) . ? B3'C B8'C 1.730(4) . ? B3'C B9'C 1.739(4) . ? B3'C B7'C 1.758(5) . ? B3'C H3'C 1.12(3) . ? B4C B10C 1.768(4) . ? B4C B8C 1.773(4) . ? B4C Pd9C 2.235(3) . ? B4C H4C 1.11(4) . ? B5C B10C 1.854(4) . ? B5C P11C 1.919(3) . ? B5C Pd6C 2.205(3) . ? B5C H51C 1.31(3) . ? B5'C B6'C 1.805(5) . ? B5'C Pd6C 2.298(3) . ? B5'C H5'C 1.02(3) . ? B5'C H56C 1.33(3) . ? Pd6C B7C 2.214(3) . ? Pd6C B9'C 2.365(3) . ? Pd6C H9"C 1.78(3) . ? B6'C B7'C 1.805(5) . ? B6'C H6'C 1.00(3) . ? B6'C H56C 1.22(4) . ? B6'C H67C 1.26(3) . ? B7C B8C 1.857(4) . ? B7C H7C 1.11(3) . ? B7C H78C 1.30(3) . ? B7'C B8'C 1.882(5) . ? B7'C H67C 1.26(3) . ? B7'C H7'C 1.10(3) . ? B8C Pd9C 2.244(3) . ? B8C H78C 1.41(3) . ? B8C H8C 1.09(3) . ? B8'C B9'C 1.838(4) . ? B8'C P20C 1.916(3) . ? B8'C H8'C 1.04(3) . ? Pd9C B10C 2.237(3) . ? Pd9C P38C 2.3329(7) . ? Pd9C P29C 2.3364(7) . ? B9'C H9'C 1.02(3) . ? B9'C H9"C 1.27(3) . ? B10C H51C 1.42(3) . ? B10C H10C 1.05(3) . ? P11C C14C 1.810(3) . ? P11C C13C 1.811(3) . ? P11C C12C 1.811(3) . ? C12C H12D 0.9800 . ? C12C H12E 0.9800 . ? C12C H12F 0.9800 . ? C13C H13D 0.9800 . ? C13C H13E 0.9800 . ? C13C H13F 0.9800 . ? C14C C19C 1.371(4) . ? C14C C15C 1.394(4) . ? C15C C16C 1.387(4) . ? C15C H15C 0.9500 . ? C16C C17C 1.352(5) . ? C16C H16C 0.9500 . ? C17C C18C 1.370(5) . ? C17C H17C 0.9500 . ? C18C C19C 1.396(5) . ? C18C H18C 0.9500 . ? C19C H19C 0.9500 . ? P20C C22C 1.800(3) . ? P20C C23C 1.806(3) . ? P20C C21C 1.810(3) . ? C21C H21J 0.9800 . ? C21C H21K 0.9800 . ? C21C H21L 0.9800 . ? C22C H22G 0.9800 . ? C22C H22H 0.9800 . ? C22C H22I 0.9800 . ? C23C C28C 1.390(4) . ? C23C C24C 1.390(4) . ? C24C C25C 1.379(5) . ? C24C H24C 0.9500 . ? C25C C26C 1.401(6) . ? C25C H25C 0.9500 . ? C26C C27C 1.372(5) . ? C26C H26C 0.9500 . ? C27C C28C 1.399(5) . ? C27C H27C 0.9500 . ? C28C H28C 0.9500 . ? P29C C32C 1.820(3) . ? P29C C30C 1.827(3) . ? P29C C31C 1.829(3) . ? C30C H30A 0.9800 . ? C30C H30B 0.9800 . ? C30C H30C 0.9800 . ? C31C H31D 0.9800 . ? C31C H31E 0.9800 . ? C31C H31F 0.9800 . ? C32C C33C 1.392(4) . ? C32C C37C 1.394(4) . ? C33C C34C 1.395(4) . ? C33C H33C 0.9500 . ? C34C C35C 1.383(4) . ? C34C H34C 0.9500 . ? C35C C36C 1.378(4) . ? C35C H35C 0.9500 . ? C36C C37C 1.391(4) . ? C36C H36C 0.9500 . ? C37C H37C 0.9500 . ? P38C C40C 1.817(3) . ? P38C C39C 1.822(3) . ? P38C C41C 1.825(2) . ? C39C H39D 0.9800 . ? C39C H39E 0.9800 . ? C39C H39F 0.9800 . ? C40C H40A 0.9800 . ? C40C H40B 0.9800 . ? C40C H40C 0.9800 . ? C41C C42C 1.393(4) . ? C41C C46C 1.393(4) . ? C42C C43C 1.397(4) . ? C42C H42C 0.9500 . ? C43C C44C 1.389(4) . ? C43C H43C 0.9500 . ? C44C C45C 1.375(4) . ? C44C H44C 0.9500 . ? C45C C46C 1.393(4) . ? C45C H45C 0.9500 . ? C46C H46C 0.9500 . ? B1B B3B 1.755(4) . ? B1B B10B 1.779(4) . ? B1B B4B 1.782(4) . ? B1B B5B 1.784(4) . ? B1B B2B 1.792(4) . ? B1B H1B 1.07(3) . ? B1'B B5'B 1.750(5) . ? B1'B B3'B 1.775(4) . ? B1'B B2'B 1.810(5) . ? B1'B B9'B 1.855(4) . ? B1'B Pd6B 2.251(3) . ? B1'B H1'B 1.12(3) . ? B2B B3B 1.764(4) . ? B2B B7B 1.766(4) . ? B2B B5B 1.766(4) . ? B2B Pd6B 2.233(3) . ? B2B H2B 1.11(3) . ? B2'B B6'B 1.716(5) . ? B2'B B5'B 1.764(4) . ? B2'B B3'B 1.774(5) . ? B2'B B7'B 1.805(5) . ? B2'B H2'B 1.04(3) . ? B3B B4B 1.777(4) . ? B3B B7B 1.794(4) . ? B3B B8B 1.799(4) . ? B3B H3B 1.06(3) . ? B3'B B8'B 1.731(4) . ? B3'B B9'B 1.738(4) . ? B3'B B7'B 1.764(5) . ? B3'B H3'B 1.04(3) . ? B4B B10B 1.758(4) . ? B4B B8B 1.778(4) . ? B4B Pd9B 2.228(3) . ? B4B H4B 1.16(3) . ? B5B B10B 1.855(4) . ? B5B P11B 1.915(3) . ? B5B Pd6B 2.207(3) . ? B5B H51B 1.32(3) . ? B5'B B6'B 1.805(5) . ? B5'B Pd6B 2.293(3) . ? B5'B H5'B 1.14(3) . ? B5'B H56B 1.29(3) . ? Pd6B B7B 2.224(3) . ? Pd6B B9'B 2.368(3) . ? Pd6B H9"B 1.68(3) . ? B6'B B7'B 1.816(5) . ? B6'B H56B 1.28(3) . ? B6'B H6'B 1.13(3) . ? B6'B H67B 1.30(4) . ? B7B B8B 1.870(4) . ? B7B H7B 1.10(3) . ? B7B H78B 1.33(3) . ? B7'B B8'B 1.880(5) . ? B7'B H7'B 1.06(3) . ? B7'B H67B 1.35(4) . ? B8B Pd9B 2.241(3) . ? B8B H78B 1.39(3) . ? B8B H8B 1.11(3) . ? B8'B B9'B 1.846(4) . ? B8'B P20B 1.928(3) . ? B8'B H8'B 1.05(3) . ? Pd9B B10B 2.226(3) . ? Pd9B P38B 2.3275(7) . ? Pd9B P29B 2.3361(7) . ? B9'B H9'B 1.08(3) . ? B9'B H9"B 1.18(3) . ? B10B H51B 1.39(3) . ? B10B H10B 1.09(3) . ? P11B C14B 1.806(2) . ? P11B C12B 1.812(3) . ? P11B C13B 1.812(3) . ? C12B H12J 0.9800 . ? C12B H12K 0.9800 . ? C12B H12L 0.9800 . ? C13B H13J 0.9800 . ? C13B H13K 0.9800 . ? C13B H13L 0.9800 . ? C14B C15B 1.392(4) . ? C14B C19B 1.396(4) . ? C15B C16B 1.384(4) . ? C15B H15B 0.9500 . ? C16B C17B 1.383(4) . ? C16B H16B 0.9500 . ? C17B C18B 1.385(4) . ? C17B H17B 0.9500 . ? C18B C19B 1.389(4) . ? C18B H18B 0.9500 . ? C19B H19B 0.9500 . ? P20B C23B 1.800(3) . ? P20B C22B 1.802(3) . ? P20B C21B 1.806(3) . ? C21B H21G 0.9800 . ? C21B H21H 0.9800 . ? C21B H21I 0.9800 . ? C22B H22J 0.9800 . ? C22B H22K 0.9800 . ? C22B H22L 0.9800 . ? C23B C24B 1.397(4) . ? C23B C28B 1.401(4) . ? C24B C25B 1.386(5) . ? C24B H24B 0.9500 . ? C25B C26B 1.389(5) . ? C25B H25B 0.9500 . ? C26B C27B 1.384(5) . ? C26B H26B 0.9500 . ? C27B C28B 1.388(5) . ? C27B H27B 0.9500 . ? C28B H28B 0.9500 . ? P29B C32B 1.820(3) . ? P29B C31B 1.830(3) . ? P29B C30B 1.832(3) . ? C30B H30J 0.9800 . ? C30B H30K 0.9800 . ? C30B H30L 0.9800 . ? C31B H31J 0.9800 . ? C31B H31K 0.9800 . ? C31B H31L 0.9800 . ? C32B C33B 1.395(4) . ? C32B C37B 1.398(4) . ? C33B C34B 1.389(4) . ? C33B H33B 0.9500 . ? C34B C35B 1.385(4) . ? C34B H34B 0.9500 . ? C35B C36B 1.378(5) . ? C35B H35B 0.9500 . ? C36B C37B 1.391(4) . ? C36B H36B 0.9500 . ? C37B H37B 0.9500 . ? P38B C40B 1.815(3) . ? P38B C39B 1.819(3) . ? P38B C41B 1.823(3) . ? C39B H39G 0.9800 . ? C39B H39H 0.9800 . ? C39B H39I 0.9800 . ? C40B H40J 0.9800 . ? C40B H40K 0.9800 . ? C40B H40L 0.9800 . ? C41B C42B 1.390(4) . ? C41B C46B 1.397(4) . ? C42B C43B 1.399(4) . ? C42B H42B 0.9500 . ? C43B C44B 1.384(5) . ? C43B H43B 0.9500 . ? C44B C45B 1.384(5) . ? C44B H44B 0.9500 . ? C45B C46B 1.388(4) . ? C45B H45B 0.9500 . ? C46B H46B 0.9500 . ? B1A B3A 1.756(4) . ? B1A B4A 1.783(4) . ? B1A B5A 1.785(4) . ? B1A B10A 1.788(4) . ? B1A B2A 1.790(4) . ? B1A H1A 1.05(3) . ? B1'A B5'A 1.747(5) . ? B1'A B3'A 1.772(4) . ? B1'A B2'A 1.808(4) . ? B1'A B9'A 1.856(4) . ? B1'A Pd6A 2.231(3) . ? B1'A H1'A 1.14(3) . ? B2A B5A 1.763(4) . ? B2A B3A 1.766(4) . ? B2A B7A 1.775(4) . ? B2A Pd6A 2.226(3) . ? B2A H2A 1.09(3) . ? B2'A B6'A 1.704(6) . ? B2'A B5'A 1.764(4) . ? B2'A B3'A 1.771(5) . ? B2'A B7'A 1.791(5) . ? B2'A H2'A 1.07(3) . ? B3A B4A 1.777(4) . ? B3A B7A 1.790(4) . ? B3A B8A 1.803(4) . ? B3A H3A 1.06(3) . ? B3'A B8'A 1.734(4) . ? B3'A B9'A 1.737(4) . ? B3'A B7'A 1.744(4) . ? B3'A H3'A 1.12(3) . ? B4A B10A 1.754(4) . ? B4A B8A 1.774(4) . ? B4A Pd9A 2.245(3) . ? B4A H4A 1.10(3) . ? B5A B10A 1.854(4) . ? B5A P11A 1.911(3) . ? B5A Pd6A 2.206(3) . ? B5A H51A 1.29(3) . ? B5'A B6'A 1.795(5) . ? B5'A Pd6A 2.292(3) . ? B5'A H5'A 1.11(3) . ? B5'A H56A 1.26(4) . ? Pd6A B7A 2.207(3) . ? Pd6A B9'A 2.356(3) . ? Pd6A H9"A 1.79(4) . ? B6'A B7'A 1.824(5) . ? B6'A H56A 1.27(4) . ? B6'A H6'A 1.06(3) . ? B6'A H67A 1.33(3) . ? B7'A B8'A 1.875(5) . ? B7'A H67A 1.31(3) . ? B7'A H7'A 1.09(3) . ? B7A B8A 1.862(4) . ? B7A H7A 1.02(3) . ? B7A H78A 1.35(3) . ? B8A Pd9A 2.251(3) . ? B8A H8A 1.09(3) . ? B8A H78A 1.25(3) . ? B8'A B9'A 1.841(4) . ? B8'A P20A 1.906(3) . ? B8'A H8'A 1.02(3) . ? Pd9A B10A 2.229(3) . ? Pd9A P38A 2.3406(7) . ? Pd9A P29A 2.3434(7) . ? B9'A H9'A 1.12(3) . ? B9'A H9"A 1.19(4) . ? B10A H51A 1.32(3) . ? B10A H10A 1.06(3) . ? P11A C12A 1.804(3) . ? P11A C13A 1.804(3) . ? P11A C14A 1.814(3) . ? C12A H12A 0.9800 . ? C12A H12B 0.9800 . ? C12A H12C 0.9800 . ? C13A H13A 0.9800 . ? C13A H13B 0.9800 . ? C13A H13C 0.9800 . ? C14A C15A 1.390(4) . ? C14A C19A 1.397(4) . ? C15A C16A 1.397(4) . ? C15A H15A 0.9500 . ? C16A C17A 1.381(5) . ? C16A H16A 0.9500 . ? C17A C18A 1.369(5) . ? C17A H17A 0.9500 . ? C18A C19A 1.378(4) . ? C18A H18A 0.9500 . ? C19A H19A 0.9500 . ? P20A C21A 1.806(3) . ? P20A C22A 1.809(3) . ? P20A C23A 1.809(3) . ? C21A H21A 0.9800 . ? C21A H21B 0.9800 . ? C21A H21C 0.9800 . ? C22A H22A 0.9800 . ? C22A H22B 0.9800 . ? C22A H22C 0.9800 . ? C23A C28A 1.387(4) . ? C23A C24A 1.392(4) . ? C24A C25A 1.388(5) . ? C24A H24A 0.9500 . ? C25A C26A 1.373(6) . ? C25A H25A 0.9500 . ? C26A C27A 1.378(5) . ? C26A H26A 0.9500 . ? C27A C28A 1.396(4) . ? C27A H27A 0.9500 . ? C28A H28A 0.9500 . ? P29A C31A 1.824(3) . ? P29A C32A 1.825(3) . ? P29A C30A 1.826(3) . ? C30A H30D 0.9800 . ? C30A H30E 0.9800 . ? C30A H30F 0.9800 . ? C31A H31A 0.9800 . ? C31A H31B 0.9800 . ? C31A H31C 0.9800 . ? C32A C33A 1.387(4) . ? C32A C37A 1.393(4) . ? C33A C34A 1.386(4) . ? C33A H33A 0.9500 . ? C34A C35A 1.391(4) . ? C34A H34A 0.9500 . ? C35A C36A 1.374(5) . ? C35A H35A 0.9500 . ? C36A C37A 1.384(4) . ? C36A H36A 0.9500 . ? C37A H37A 0.9500 . ? P38A C40A 1.817(3) . ? P38A C41A 1.822(3) . ? P38A C39A 1.827(3) . ? C39A H39A 0.9800 . ? C39A H39B 0.9800 . ? C39A H39C 0.9800 . ? C40A H40D 0.9800 . ? C40A H40E 0.9800 . ? C40A H40F 0.9800 . ? C41A C46A 1.384(4) . ? C41A C42A 1.400(4) . ? C42A C43A 1.395(4) . ? C42A H42A 0.9500 . ? C43A C44A 1.390(5) . ? C43A H43A 0.9500 . ? C44A C45A 1.386(5) . ? C44A H44A 0.9500 . ? C45A C46A 1.389(4) . ? C45A H45A 0.9500 . ? C46A H46A 0.9500 . ? B1 B3 1.763(4) . ? B1 B4 1.776(4) . ? B1 B10 1.788(4) . ? B1 B5 1.788(4) . ? B1 B2 1.795(4) . ? B1 H1 1.11(3) . ? B1' B5' 1.746(5) . ? B1' B3' 1.766(5) . ? B1' B2' 1.815(6) . ? B1' B9' 1.852(5) . ? B1' Pd6 2.231(3) . ? B1' H1' 1.05(3) . ? B2' B6' 1.711(7) . ? B2' B5' 1.763(5) . ? B2' B3' 1.774(5) . ? B2' B7' 1.800(6) . ? B2' H2' 1.04(4) . ? B2 B3 1.763(4) . ? B2 B5 1.766(4) . ? B2 B7 1.774(4) . ? B2 Pd6 2.213(3) . ? B2 H2 1.07(3) . ? B3' B8' 1.737(5) . ? B3' B9' 1.746(5) . ? B3' B7' 1.750(6) . ? B3' H3' 1.11(3) . ? B3 B4 1.772(4) . ? B3 B7 1.797(4) . ? B3 B8 1.800(4) . ? B3 H3 1.13(3) . ? B4 B10 1.761(4) . ? B4 B8 1.777(4) . ? B4 Pd9 2.238(3) . ? B4 H4 1.12(3) . ? B5' B6' 1.807(6) . ? B5' Pd6 2.280(3) . ? B5' H5' 1.11(4) . ? B5' H56 1.32(3) . ? B5 B10 1.849(4) . ? B5 P11 1.917(3) . ? B5 Pd6 2.199(3) . ? B5 H51 1.24(3) . ? B6' B7' 1.818(6) . ? B6' H6' 1.06(4) . ? B6' H56 1.32(3) . ? B6' H67 1.26(4) . ? Pd6 B7 2.209(3) . ? Pd6 B9' 2.346(3) . ? Pd6 H9" 1.78(4) . ? B7' B8' 1.890(5) . ? B7' H67 1.38(4) . ? B7' H7' 1.06(3) . ? B7 B8 1.868(4) . ? B7 H7 1.09(3) . ? B7 H78 1.31(3) . ? B8' B9' 1.826(5) . ? B8' P20 1.917(3) . ? B8' H8' 1.00(4) . ? B8 Pd9 2.262(3) . ? B8 H8 1.03(3) . ? B8 H78 1.24(3) . ? B9' H9' 1.08(3) . ? B9' H9" 1.17(4) . ? Pd9 B10 2.234(3) . ? Pd9 P38 2.3431(7) . ? Pd9 P29 2.3432(7) . ? B10 H51 1.34(3) . ? B10 H10 1.09(3) . ? P11 C13 1.806(3) . ? P11 C12 1.807(3) . ? P11 C14 1.810(3) . ? C12 H12G 0.9800 . ? C12 H12H 0.9800 . ? C12 H12I 0.9800 . ? C13 H13G 0.9800 . ? C13 H13H 0.9800 . ? C13 H13I 0.9800 . ? C14 C15 1.389(4) . ? C14 C19 1.395(4) . ? C15 C16 1.396(4) . ? C15 H15 0.9500 . ? C16 C17 1.389(4) . ? C16 H16 0.9500 . ? C17 C18 1.372(5) . ? C17 H17 0.9500 . ? C18 C19 1.393(4) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? P20 C22 1.791(4) . ? P20 C23 1.801(4) . ? P20 C21 1.809(4) . ? C21 H21D 0.9800 . ? C21 H21E 0.9800 . ? C21 H21F 0.9800 . ? C22 H22D 0.9800 . ? C22 H22E 0.9800 . ? C22 H22F 0.9800 . ? C23 C28 1.375(5) . ? C23 C24 1.388(5) . ? C24 C25 1.388(8) . ? C24 H24 0.9500 . ? C25 C26 1.383(9) . ? C25 H25 0.9500 . ? C26 C27 1.352(6) . ? C26 H26 0.9500 . ? C27 C28 1.395(5) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? P29 C30 1.825(3) . ? P29 C31 1.830(3) . ? P29 C32 1.831(3) . ? C30 H30G 0.9800 . ? C30 H30H 0.9800 . ? C30 H30I 0.9800 . ? C31 H31G 0.9800 . ? C31 H31H 0.9800 . ? C31 H31I 0.9800 . ? C32 C33 1.378(5) . ? C32 C37 1.395(4) . ? C33 C34 1.396(5) . ? C33 H33 0.9500 . ? C34 C35 1.393(5) . ? C34 H34 0.9500 . ? C35 C36 1.362(6) . ? C35 H35 0.9500 . ? C36 C37 1.387(5) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? P38 C41 1.825(3) . ? P38 C39 1.830(3) . ? P38 C40 1.836(3) . ? C39 H39J 0.9800 . ? C39 H39K 0.9800 . ? C39 H39L 0.9800 . ? C40 H40G 0.9800 . ? C40 H40H 0.9800 . ? C40 H40I 0.9800 . ? C41 C42 1.392(4) . ? C41 C46 1.399(4) . ? C42 C43 1.395(4) . ? C42 H42 0.9500 . ? C43 C44 1.385(5) . ? C43 H43 0.9500 . ? C44 C45 1.378(4) . ? C44 H44 0.9500 . ? C45 C46 1.391(4) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag B3C B1C B4C 60.01(16) . . ? B3C B1C B5C 107.8(2) . . ? B4C B1C B5C 107.50(19) . . ? B3C B1C B10C 109.8(2) . . ? B4C B1C B10C 59.42(16) . . ? B5C B1C B10C 62.61(16) . . ? B3C B1C B2C 59.67(16) . . ? B4C B1C B2C 106.5(2) . . ? B5C B1C B2C 59.11(16) . . ? B10C B1C B2C 110.0(2) . . ? B3C B1C H1C 124.8(16) . . ? B4C B1C H1C 127.1(16) . . ? B5C B1C H1C 116.8(16) . . ? B10C B1C H1C 118.6(16) . . ? B2C B1C H1C 120.1(16) . . ? B5'C B1'C B3'C 108.3(2) . . ? B5'C B1'C B2'C 60.09(18) . . ? B3'C B1'C B2'C 58.96(17) . . ? B5'C B1'C B9'C 119.4(2) . . ? B3'C B1'C B9'C 57.28(16) . . ? B2'C B1'C B9'C 110.0(2) . . ? B5'C B1'C Pd6C 68.89(14) . . ? B3'C B1'C Pd6C 116.26(18) . . ? B2'C B1'C Pd6C 119.94(19) . . ? B9'C B1'C Pd6C 69.58(14) . . ? B5'C B1'C H1'C 114.0(16) . . ? B3'C B1'C H1'C 121.4(16) . . ? B2'C B1'C H1'C 112.5(16) . . ? B9'C B1'C H1'C 123.0(16) . . ? Pd6C B1'C H1'C 115.8(16) . . ? B3C B2C B5C 108.22(19) . . ? B3C B2C B7C 61.12(16) . . ? B5C B2C B7C 112.4(2) . . ? B3C B2C B1C 59.02(16) . . ? B5C B2C B1C 60.24(16) . . ? B7C B2C B1C 110.2(2) . . ? B3C B2C Pd6C 117.91(17) . . ? B5C B2C Pd6C 65.54(13) . . ? B7C B2C Pd6C 65.78(13) . . ? B1C B2C Pd6C 118.02(17) . . ? B3C B2C H2C 117.1(15) . . ? B5C B2C H2C 123.6(16) . . ? B7C B2C H2C 118.0(16) . . ? B1C B2C H2C 118.9(15) . . ? Pd6C B2C H2C 114.7(15) . . ? B6'C B2'C B3'C 110.1(2) . . ? B6'C B2'C B5'C 62.1(2) . . ? B3'C B2'C B5'C 107.2(2) . . ? B6'C B2'C B7'C 61.6(2) . . ? B3'C B2'C B7'C 59.14(18) . . ? B5'C B2'C B7'C 108.8(2) . . ? B6'C B2'C B1'C 108.8(2) . . ? B3'C B2'C B1'C 59.53(17) . . ? B5'C B2'C B1'C 58.18(18) . . ? B7'C B2'C B1'C 106.2(2) . . ? B6'C B2'C H2'C 122.5(17) . . ? B3'C B2'C H2'C 121.3(17) . . ? B5'C B2'C H2'C 118.8(17) . . ? B7'C B2'C H2'C 126.7(17) . . ? B1'C B2'C H2'C 118.1(17) . . ? B1C B3C B2C 61.31(16) . . ? B1C B3C B4C 60.89(17) . . ? B2C B3C B4C 108.5(2) . . ? B1C B3C B8C 110.5(2) . . ? B2C B3C B8C 109.4(2) . . ? B4C B3C B8C 59.69(16) . . ? B1C B3C B7C 110.9(2) . . ? B2C B3C B7C 59.64(16) . . ? B4C B3C B7C 109.6(2) . . ? B8C B3C B7C 62.27(16) . . ? B1C B3C H3C 121.0(16) . . ? B2C B3C H3C 120.9(16) . . ? B4C B3C H3C 123.2(16) . . ? B8C B3C H3C 119.9(16) . . ? B7C B3C H3C 118.3(16) . . ? B8'C B3'C B9'C 64.00(18) . . ? B8'C B3'C B7'C 65.32(19) . . ? B9'C B3'C B7'C 115.7(2) . . ? B8'C B3'C B2'C 119.6(2) . . ? B9'C B3'C B2'C 117.9(2) . . ? B7'C B3'C B2'C 61.54(19) . . ? B8'C B3'C B1'C 116.0(2) . . ? B9'C B3'C B1'C 63.70(17) . . ? B7'C B3'C B1'C 109.6(2) . . ? B2'C B3'C B1'C 61.51(18) . . ? B8'C B3'C H3'C 114.6(15) . . ? B9'C B3'C H3'C 117.8(15) . . ? B7'C B3'C H3'C 117.7(15) . . ? B2'C B3'C H3'C 114.1(16) . . ? B1'C B3'C H3'C 121.0(15) . . ? B3C B4C B10C 109.8(2) . . ? B3C B4C B8C 60.95(16) . . ? B10C B4C B8C 114.8(2) . . ? B3C B4C B1C 59.11(16) . . ? B10C B4C B1C 60.34(16) . . ? B8C B4C B1C 110.1(2) . . ? B3C B4C Pd9C 119.40(17) . . ? B10C B4C Pd9C 66.79(13) . . ? B8C B4C Pd9C 66.95(13) . . ? B1C B4C Pd9C 118.86(17) . . ? B3C B4C H4C 116.7(18) . . ? B10C B4C H4C 121.0(19) . . ? B8C B4C H4C 118.5(19) . . ? B1C B4C H4C 118.2(18) . . ? Pd9C B4C H4C 114.0(18) . . ? B2C B5C B1C 60.65(16) . . ? B2C B5C B10C 108.1(2) . . ? B1C B5C B10C 58.71(15) . . ? B2C B5C P11C 132.21(18) . . ? B1C B5C P11C 119.70(18) . . ? B10C B5C P11C 109.68(17) . . ? B2C B5C Pd6C 67.72(13) . . ? B1C B5C Pd6C 120.23(17) . . ? B10C B5C Pd6C 117.36(16) . . ? P11C B5C Pd6C 116.60(14) . . ? B2C B5C H51C 124.8(15) . . ? B1C B5C H51C 105.5(14) . . ? B10C B5C H51C 49.8(14) . . ? P11C B5C H51C 102.0(15) . . ? Pd6C B5C H51C 80.4(14) . . ? B1'C B5'C B2'C 61.74(19) . . ? B1'C B5'C B6'C 107.9(2) . . ? B2'C B5'C B6'C 57.36(19) . . ? B1'C B5'C Pd6C 66.09(15) . . ? B2'C B5'C Pd6C 119.0(2) . . ? B6'C B5'C Pd6C 116.64(19) . . ? B1'C B5'C H5'C 127.8(17) . . ? B2'C B5'C H5'C 122.9(18) . . ? B6'C B5'C H5'C 116.1(17) . . ? Pd6C B5'C H5'C 113.1(17) . . ? B1'C B5'C H56C 122.2(16) . . ? B2'C B5'C H56C 96.9(16) . . ? B6'C B5'C H56C 42.5(15) . . ? Pd6C B5'C H56C 85.3(16) . . ? H5'C B5'C H56C 109(2) . . ? B5C Pd6C B7C 83.32(11) . . ? B5C Pd6C B2C 46.74(10) . . ? B7C Pd6C B2C 46.82(10) . . ? B5C Pd6C B1'C 148.64(11) . . ? B7C Pd6C B1'C 115.13(11) . . ? B2C Pd6C B1'C 161.12(11) . . ? B5C Pd6C B5'C 165.59(11) . . ? B7C Pd6C B5'C 84.08(11) . . ? B2C Pd6C B5'C 118.88(11) . . ? B1'C Pd6C B5'C 45.02(12) . . ? B5C Pd6C B9'C 110.37(11) . . ? B7C Pd6C B9'C 161.72(11) . . ? B2C Pd6C B9'C 151.25(11) . . ? B1'C Pd6C B9'C 47.24(11) . . ? B5'C Pd6C B9'C 83.48(11) . . ? B5C Pd6C H9"C 85.4(10) . . ? B7C Pd6C H9"C 166.4(10) . . ? B2C Pd6C H9"C 119.6(10) . . ? B1'C Pd6C H9"C 78.4(10) . . ? B5'C Pd6C H9"C 106.0(10) . . ? B9'C Pd6C H9"C 31.8(10) . . ? B2'C B6'C B5'C 60.54(19) . . ? B2'C B6'C B7'C 61.4(2) . . ? B5'C B6'C B7'C 107.5(2) . . ? B2'C B6'C H6'C 128.7(18) . . ? B5'C B6'C H6'C 128.5(19) . . ? B7'C B6'C H6'C 120.6(18) . . ? B2'C B6'C H56C 104.4(17) . . ? B5'C B6'C H56C 47.3(16) . . ? B7'C B6'C H56C 119.6(17) . . ? H6'C B6'C H56C 113(2) . . ? B2'C B6'C H67C 103.3(14) . . ? B5'C B6'C H67C 122.0(14) . . ? B7'C B6'C H67C 44.4(14) . . ? H6'C B6'C H67C 106(2) . . ? H56C B6'C H67C 97(2) . . ? B2C B7C B3C 59.24(16) . . ? B2C B7C B8C 106.4(2) . . ? B3C B7C B8C 58.85(15) . . ? B2C B7C Pd6C 67.40(13) . . ? B3C B7C Pd6C 117.73(17) . . ? B8C B7C Pd6C 114.15(16) . . ? B2C B7C H7C 127.8(13) . . ? B3C B7C H7C 118.1(13) . . ? B8C B7C H7C 114.2(13) . . ? Pd6C B7C H7C 119.0(13) . . ? B2C B7C H78C 123.8(16) . . ? B3C B7C H78C 105.2(15) . . ? B8C B7C H78C 49.3(15) . . ? Pd6C B7C H78C 79.1(15) . . ? H7C B7C H78C 108(2) . . ? B3'C B7'C B2'C 59.32(18) . . ? B3'C B7'C B6'C 106.4(2) . . ? B2'C B7'C B6'C 56.96(19) . . ? B3'C B7'C B8'C 56.62(17) . . ? B2'C B7'C B8'C 110.0(2) . . ? B6'C B7'C B8'C 121.0(2) . . ? B3'C B7'C H67C 125.5(14) . . ? B2'C B7'C H67C 98.9(14) . . ? B6'C B7'C H67C 44.2(14) . . ? B8'C B7'C H67C 96.2(14) . . ? B3'C B7'C H7'C 129.3(16) . . ? B2'C B7'C H7'C 121.0(16) . . ? B6'C B7'C H7'C 113.0(17) . . ? B8'C B7'C H7'C 119.7(17) . . ? H67C B7'C H7'C 105(2) . . ? B4C B8C B3C 59.36(16) . . ? B4C B8C B7C 106.68(19) . . ? B3C B8C B7C 58.88(15) . . ? B4C B8C Pd9C 66.40(13) . . ? B3C B8C Pd9C 117.60(17) . . ? B7C B8C Pd9C 115.80(16) . . ? B4C B8C H78C 123.4(14) . . ? B3C B8C H78C 100.6(14) . . ? B7C B8C H78C 44.3(14) . . ? Pd9C B8C H78C 84.5(14) . . ? B4C B8C H8C 125.8(14) . . ? B3C B8C H8C 119.0(14) . . ? B7C B8C H8C 116.3(14) . . ? Pd9C B8C H8C 116.6(13) . . ? H78C B8C H8C 110(2) . . ? B3'C B8'C B9'C 58.23(17) . . ? B3'C B8'C B7'C 58.06(18) . . ? B9'C B8'C B7'C 105.4(2) . . ? B3'C B8'C P20C 110.8(2) . . ? B9'C B8'C P20C 119.6(2) . . ? B7'C B8'C P20C 115.83(18) . . ? B3'C B8'C H8'C 139.4(15) . . ? B9'C B8'C H8'C 107.8(15) . . ? B7'C B8'C H8'C 96.6(15) . . ? P20C B8'C H8'C 108.9(15) . . ? B4C Pd9C B10C 46.58(11) . . ? B4C Pd9C B8C 46.65(11) . . ? B10C Pd9C B8C 83.48(11) . . ? B4C Pd9C P38C 132.27(8) . . ? B10C Pd9C P38C 166.52(8) . . ? B8C Pd9C P38C 89.47(8) . . ? B4C Pd9C P29C 126.55(8) . . ? B10C Pd9C P29C 92.57(8) . . ? B8C Pd9C P29C 172.53(8) . . ? P38C Pd9C P29C 95.62(2) . . ? B3'C B9'C B8'C 57.76(17) . . ? B3'C B9'C B1'C 59.01(17) . . ? B8'C B9'C B1'C 107.1(2) . . ? B3'C B9'C Pd6C 112.33(18) . . ? B8'C B9'C Pd6C 114.98(18) . . ? B1'C B9'C Pd6C 63.18(13) . . ? B3'C B9'C H9'C 115.8(18) . . ? B8'C B9'C H9'C 119.1(18) . . ? B1'C B9'C H9'C 118.3(18) . . ? Pd6C B9'C H9'C 120.6(18) . . ? B3'C B9'C H9"C 135.3(14) . . ? B8'C B9'C H9"C 92.1(14) . . ? B1'C B9'C H9"C 109.4(14) . . ? Pd6C B9'C H9"C 47.5(14) . . ? H9'C B9'C H9"C 107(2) . . ? B4C B10C B1C 60.23(16) . . ? B4C B10C B5C 105.10(19) . . ? B1C B10C B5C 58.68(15) . . ? B4C B10C Pd9C 66.63(13) . . ? B1C B10C Pd9C 118.64(18) . . ? B5C B10C Pd9C 112.91(16) . . ? B4C B10C H51C 119.8(13) . . ? B1C B10C H51C 100.6(13) . . ? B5C B10C H51C 44.6(13) . . ? Pd9C B10C H51C 80.4(13) . . ? B4C B10C H10C 127.5(15) . . ? B1C B10C H10C 121.3(15) . . ? B5C B10C H10C 119.2(15) . . ? Pd9C B10C H10C 114.4(15) . . ? H51C B10C H10C 111(2) . . ? C14C P11C C13C 107.06(14) . . ? C14C P11C C12C 105.71(13) . . ? C13C P11C C12C 105.55(15) . . ? C14C P11C B5C 116.64(12) . . ? C13C P11C B5C 108.20(13) . . ? C12C P11C B5C 112.99(14) . . ? P11C C12C H12D 109.5 . . ? P11C C12C H12E 109.5 . . ? H12D C12C H12E 109.5 . . ? P11C C12C H12F 109.5 . . ? H12D C12C H12F 109.5 . . ? H12E C12C H12F 109.5 . . ? P11C C13C H13D 109.5 . . ? P11C C13C H13E 109.5 . . ? H13D C13C H13E 109.5 . . ? P11C C13C H13F 109.5 . . ? H13D C13C H13F 109.5 . . ? H13E C13C H13F 109.5 . . ? C19C C14C C15C 118.9(3) . . ? C19C C14C P11C 122.2(2) . . ? C15C C14C P11C 119.0(2) . . ? C16C C15C C14C 120.1(3) . . ? C16C C15C H15C 119.9 . . ? C14C C15C H15C 119.9 . . ? C17C C16C C15C 121.0(3) . . ? C17C C16C H16C 119.5 . . ? C15C C16C H16C 119.5 . . ? C16C C17C C18C 119.2(3) . . ? C16C C17C H17C 120.4 . . ? C18C C17C H17C 120.4 . . ? C17C C18C C19C 121.1(3) . . ? C17C C18C H18C 119.4 . . ? C19C C18C H18C 119.4 . . ? C14C C19C C18C 119.7(3) . . ? C14C C19C H19C 120.2 . . ? C18C C19C H19C 120.2 . . ? C22C P20C C23C 105.34(15) . . ? C22C P20C C21C 105.29(16) . . ? C23C P20C C21C 105.91(16) . . ? C22C P20C B8'C 109.91(15) . . ? C23C P20C B8'C 116.13(13) . . ? C21C P20C B8'C 113.42(15) . . ? P20C C21C H21J 109.5 . . ? P20C C21C H21K 109.5 . . ? H21J C21C H21K 109.5 . . ? P20C C21C H21L 109.5 . . ? H21J C21C H21L 109.5 . . ? H21K C21C H21L 109.5 . . ? P20C C22C H22G 109.5 . . ? P20C C22C H22H 109.5 . . ? H22G C22C H22H 109.5 . . ? P20C C22C H22I 109.5 . . ? H22G C22C H22I 109.5 . . ? H22H C22C H22I 109.5 . . ? C28C C23C C24C 118.9(3) . . ? C28C C23C P20C 119.7(2) . . ? C24C C23C P20C 121.4(3) . . ? C25C C24C C23C 121.1(3) . . ? C25C C24C H24C 119.4 . . ? C23C C24C H24C 119.4 . . ? C24C C25C C26C 119.6(3) . . ? C24C C25C H25C 120.2 . . ? C26C C25C H25C 120.2 . . ? C27C C26C C25C 120.0(4) . . ? C27C C26C H26C 120.0 . . ? C25C C26C H26C 120.0 . . ? C26C C27C C28C 120.2(4) . . ? C26C C27C H27C 119.9 . . ? C28C C27C H27C 119.9 . . ? C23C C28C C27C 120.3(3) . . ? C23C C28C H28C 119.9 . . ? C27C C28C H28C 119.9 . . ? C32C P29C C30C 104.33(12) . . ? C32C P29C C31C 101.98(13) . . ? C30C P29C C31C 100.31(13) . . ? C32C P29C Pd9C 117.05(9) . . ? C30C P29C Pd9C 112.85(10) . . ? C31C P29C Pd9C 118.09(9) . . ? P29C C30C H30A 109.5 . . ? P29C C30C H30B 109.5 . . ? H30A C30C H30B 109.5 . . ? P29C C30C H30C 109.5 . . ? H30A C30C H30C 109.5 . . ? H30B C30C H30C 109.5 . . ? P29C C31C H31D 109.5 . . ? P29C C31C H31E 109.5 . . ? H31D C31C H31E 109.5 . . ? P29C C31C H31F 109.5 . . ? H31D C31C H31F 109.5 . . ? H31E C31C H31F 109.5 . . ? C33C C32C C37C 119.1(2) . . ? C33C C32C P29C 119.5(2) . . ? C37C C32C P29C 121.4(2) . . ? C32C C33C C34C 120.3(3) . . ? C32C C33C H33C 119.9 . . ? C34C C33C H33C 119.9 . . ? C35C C34C C33C 120.1(3) . . ? C35C C34C H34C 120.0 . . ? C33C C34C H34C 120.0 . . ? C36C C35C C34C 119.9(3) . . ? C36C C35C H35C 120.0 . . ? C34C C35C H35C 120.0 . . ? C35C C36C C37C 120.4(3) . . ? C35C C36C H36C 119.8 . . ? C37C C36C H36C 119.8 . . ? C36C C37C C32C 120.2(3) . . ? C36C C37C H37C 119.9 . . ? C32C C37C H37C 119.9 . . ? C40C P38C C39C 100.02(15) . . ? C40C P38C C41C 103.11(13) . . ? C39C P38C C41C 104.93(12) . . ? C40C P38C Pd9C 118.10(10) . . ? C39C P38C Pd9C 115.79(10) . . ? C41C P38C Pd9C 113.03(8) . . ? P38C C39C H39D 109.5 . . ? P38C C39C H39E 109.5 . . ? H39D C39C H39E 109.5 . . ? P38C C39C H39F 109.5 . . ? H39D C39C H39F 109.5 . . ? H39E C39C H39F 109.5 . . ? P38C C40C H40A 109.5 . . ? P38C C40C H40B 109.5 . . ? H40A C40C H40B 109.5 . . ? P38C C40C H40C 109.5 . . ? H40A C40C H40C 109.5 . . ? H40B C40C H40C 109.5 . . ? C42C C41C C46C 119.2(2) . . ? C42C C41C P38C 122.7(2) . . ? C46C C41C P38C 118.14(19) . . ? C41C C42C C43C 120.2(3) . . ? C41C C42C H42C 119.9 . . ? C43C C42C H42C 119.9 . . ? C44C C43C C42C 120.0(3) . . ? C44C C43C H43C 120.0 . . ? C42C C43C H43C 120.0 . . ? C45C C44C C43C 120.0(3) . . ? C45C C44C H44C 120.0 . . ? C43C C44C H44C 120.0 . . ? C44C C45C C46C 120.5(3) . . ? C44C C45C H45C 119.8 . . ? C46C C45C H45C 119.8 . . ? C41C C46C C45C 120.2(3) . . ? C41C C46C H46C 119.9 . . ? C45C C46C H46C 119.9 . . ? B3B B1B B10B 109.9(2) . . ? B3B B1B B4B 60.29(17) . . ? B10B B1B B4B 59.16(16) . . ? B3B B1B B5B 107.8(2) . . ? B10B B1B B5B 62.75(16) . . ? B4B B1B B5B 107.35(19) . . ? B3B B1B B2B 59.62(16) . . ? B10B B1B B2B 110.3(2) . . ? B4B B1B B2B 106.7(2) . . ? B5B B1B B2B 59.20(15) . . ? B3B B1B H1B 124.6(15) . . ? B10B B1B H1B 116.8(15) . . ? B4B B1B H1B 123.9(15) . . ? B5B B1B H1B 119.0(15) . . ? B2B B1B H1B 123.1(15) . . ? B5'B B1'B B3'B 108.0(2) . . ? B5'B B1'B B2'B 59.37(18) . . ? B3'B B1'B B2'B 59.31(18) . . ? B5'B B1'B B9'B 118.9(2) . . ? B3'B B1'B B9'B 57.16(16) . . ? B2'B B1'B B9'B 109.9(2) . . ? B5'B B1'B Pd6B 68.64(14) . . ? B3'B B1'B Pd6B 116.25(18) . . ? B2'B B1'B Pd6B 119.2(2) . . ? B9'B B1'B Pd6B 69.66(13) . . ? B5'B B1'B H1'B 118.4(16) . . ? B3'B B1'B H1'B 120.1(15) . . ? B2'B B1'B H1'B 116.5(16) . . ? B9'B B1'B H1'B 118.6(16) . . ? Pd6B B1'B H1'B 114.6(15) . . ? B3B B2B B7B 61.11(16) . . ? B3B B2B B5B 108.2(2) . . ? B7B B2B B5B 112.9(2) . . ? B3B B2B B1B 59.14(16) . . ? B7B B2B B1B 110.6(2) . . ? B5B B2B B1B 60.16(16) . . ? B3B B2B Pd6B 118.58(17) . . ? B7B B2B Pd6B 66.41(13) . . ? B5B B2B Pd6B 65.79(13) . . ? B1B B2B Pd6B 118.60(17) . . ? B3B B2B H2B 116.7(15) . . ? B7B B2B H2B 116.8(16) . . ? B5B B2B H2B 124.3(15) . . ? B1B B2B H2B 119.3(15) . . ? Pd6B B2B H2B 114.0(15) . . ? B6'B B2'B B5'B 62.5(2) . . ? B6'B B2'B B3'B 110.5(2) . . ? B5'B B2'B B3'B 107.4(2) . . ? B6'B B2'B B7'B 62.0(2) . . ? B5'B B2'B B7'B 109.4(2) . . ? B3'B B2'B B7'B 59.04(19) . . ? B6'B B2'B B1'B 109.7(2) . . ? B5'B B2'B B1'B 58.60(18) . . ? B3'B B2'B B1'B 59.37(18) . . ? B7'B B2'B B1'B 106.3(2) . . ? B6'B B2'B H2'B 118.3(18) . . ? B5'B B2'B H2'B 120.2(18) . . ? B3'B B2'B H2'B 122.8(18) . . ? B7'B B2'B H2'B 122.8(18) . . ? B1'B B2'B H2'B 122.5(18) . . ? B1B B3B B2B 61.24(16) . . ? B1B B3B B4B 60.60(17) . . ? B2B B3B B4B 108.2(2) . . ? B1B B3B B7B 111.0(2) . . ? B2B B3B B7B 59.49(16) . . ? B4B B3B B7B 110.2(2) . . ? B1B B3B B8B 110.1(2) . . ? B2B B3B B8B 109.1(2) . . ? B4B B3B B8B 59.64(16) . . ? B7B B3B B8B 62.73(16) . . ? B1B B3B H3B 125.1(17) . . ? B2B B3B H3B 124.9(16) . . ? B4B B3B H3B 121.5(16) . . ? B7B B3B H3B 116.3(17) . . ? B8B B3B H3B 115.3(17) . . ? B8'B B3'B B9'B 64.28(18) . . ? B8'B B3'B B7'B 65.08(19) . . ? B9'B B3'B B7'B 115.5(2) . . ? B8'B B3'B B2'B 119.1(2) . . ? B9'B B3'B B2'B 117.3(2) . . ? B7'B B3'B B2'B 61.4(2) . . ? B8'B B3'B B1'B 116.4(2) . . ? B9'B B3'B B1'B 63.74(17) . . ? B7'B B3'B B1'B 109.7(2) . . ? B2'B B3'B B1'B 61.32(18) . . ? B8'B B3'B H3'B 113.1(17) . . ? B9'B B3'B H3'B 112.5(17) . . ? B7'B B3'B H3'B 122.4(16) . . ? B2'B B3'B H3'B 118.8(17) . . ? B1'B B3'B H3'B 118.9(16) . . ? B10B B4B B3B 109.9(2) . . ? B10B B4B B8B 114.7(2) . . ? B3B B4B B8B 60.79(17) . . ? B10B B4B B1B 60.34(16) . . ? B3B B4B B1B 59.10(16) . . ? B8B B4B B1B 109.8(2) . . ? B10B B4B Pd9B 66.70(13) . . ? B3B B4B Pd9B 119.27(18) . . ? B8B B4B Pd9B 66.95(13) . . ? B1B B4B Pd9B 118.61(17) . . ? B10B B4B H4B 122.4(15) . . ? B3B B4B H4B 115.3(15) . . ? B8B B4B H4B 117.6(15) . . ? B1B B4B H4B 118.4(15) . . ? Pd9B B4B H4B 114.9(15) . . ? B2B B5B B1B 60.64(16) . . ? B2B B5B B10B 108.04(19) . . ? B1B B5B B10B 58.50(15) . . ? B2B B5B P11B 131.87(18) . . ? B1B B5B P11B 120.54(18) . . ? B10B B5B P11B 110.44(17) . . ? B2B B5B Pd6B 67.32(13) . . ? B1B B5B Pd6B 120.32(17) . . ? B10B B5B Pd6B 118.53(16) . . ? P11B B5B Pd6B 115.19(13) . . ? B2B B5B H51B 123.1(14) . . ? B1B B5B H51B 103.4(13) . . ? B10B B5B H51B 48.5(13) . . ? P11B B5B H51B 104.0(14) . . ? Pd6B B5B H51B 81.6(14) . . ? B1'B B5'B B2'B 62.03(19) . . ? B1'B B5'B B6'B 108.4(2) . . ? B2'B B5'B B6'B 57.5(2) . . ? B1'B B5'B Pd6B 66.09(14) . . ? B2'B B5'B Pd6B 119.2(2) . . ? B6'B B5'B Pd6B 117.0(2) . . ? B1'B B5'B H5'B 127.5(16) . . ? B2'B B5'B H5'B 117.9(16) . . ? B6'B B5'B H5'B 112.7(16) . . ? Pd6B B5'B H5'B 117.9(16) . . ? B1'B B5'B H56B 122.1(15) . . ? B2'B B5'B H56B 99.0(15) . . ? B6'B B5'B H56B 45.0(14) . . ? Pd6B B5'B H56B 83.0(14) . . ? H5'B B5'B H56B 110(2) . . ? B5B Pd6B B7B 83.24(10) . . ? B5B Pd6B B2B 46.89(10) . . ? B7B Pd6B B2B 46.68(10) . . ? B5B Pd6B B1'B 151.69(11) . . ? B7B Pd6B B1'B 114.82(11) . . ? B2B Pd6B B1'B 159.53(11) . . ? B5B Pd6B B5'B 163.04(11) . . ? B7B Pd6B B5'B 85.32(11) . . ? B2B Pd6B B5'B 116.59(11) . . ? B1'B Pd6B B5'B 45.27(12) . . ? B5B Pd6B B9'B 110.70(10) . . ? B7B Pd6B B9'B 160.75(10) . . ? B2B Pd6B B9'B 152.22(10) . . ? B1'B Pd6B B9'B 47.28(11) . . ? B5'B Pd6B B9'B 83.54(11) . . ? B5B Pd6B H9"B 87.9(10) . . ? B7B Pd6B H9"B 170.8(10) . . ? B2B Pd6B H9"B 124.5(10) . . ? B1'B Pd6B H9"B 74.3(10) . . ? B5'B Pd6B H9"B 102.7(10) . . ? B9'B Pd6B H9"B 27.8(10) . . ? B2'B B6'B B5'B 60.05(19) . . ? B2'B B6'B B7'B 61.4(2) . . ? B5'B B6'B B7'B 107.1(2) . . ? B2'B B6'B H56B 102.1(14) . . ? B5'B B6'B H56B 45.7(14) . . ? B7'B B6'B H56B 118.5(15) . . ? B2'B B6'B H6'B 129.7(15) . . ? B5'B B6'B H6'B 127.6(15) . . ? B7'B B6'B H6'B 122.2(15) . . ? H56B B6'B H6'B 113(2) . . ? B2'B B6'B H67B 106.6(17) . . ? B5'B B6'B H67B 121.9(17) . . ? B7'B B6'B H67B 48.1(17) . . ? H56B B6'B H67B 95(2) . . ? H6'B B6'B H67B 105(2) . . ? B2B B7B B3B 59.40(16) . . ? B2B B7B B8B 105.9(2) . . ? B3B B7B B8B 58.75(15) . . ? B2B B7B Pd6B 66.91(13) . . ? B3B B7B Pd6B 117.59(17) . . ? B8B B7B Pd6B 113.79(16) . . ? B2B B7B H7B 128.1(13) . . ? B3B B7B H7B 120.4(13) . . ? B8B B7B H7B 116.2(13) . . ? Pd6B B7B H7B 116.7(13) . . ? B2B B7B H78B 122.3(15) . . ? B3B B7B H78B 103.7(15) . . ? B8B B7B H78B 48.0(15) . . ? Pd6B B7B H78B 79.4(15) . . ? H7B B7B H78B 108(2) . . ? B3'B B7'B B2'B 59.60(19) . . ? B3'B B7'B B6'B 106.5(2) . . ? B2'B B7'B B6'B 56.6(2) . . ? B3'B B7'B B8'B 56.62(18) . . ? B2'B B7'B B8'B 110.1(2) . . ? B6'B B7'B B8'B 121.2(2) . . ? B3'B B7'B H7'B 131.3(18) . . ? B2'B B7'B H7'B 122.4(18) . . ? B6'B B7'B H7'B 111.9(18) . . ? B8'B B7'B H7'B 119.6(18) . . ? B3'B B7'B H67B 125.5(16) . . ? B2'B B7'B H67B 99.6(16) . . ? B6'B B7'B H67B 45.6(16) . . ? B8'B B7'B H67B 95.2(16) . . ? H7'B B7'B H67B 103(2) . . ? B4B B8B B3B 59.57(16) . . ? B4B B8B B7B 106.80(19) . . ? B3B B8B B7B 58.52(15) . . ? B4B B8B Pd9B 66.16(13) . . ? B3B B8B Pd9B 117.58(18) . . ? B7B B8B Pd9B 116.35(16) . . ? B4B B8B H78B 123.3(14) . . ? B3B B8B H78B 100.8(14) . . ? B7B B8B H78B 45.1(14) . . ? Pd9B B8B H78B 84.2(14) . . ? B4B B8B H8B 127.5(14) . . ? B3B B8B H8B 119.2(14) . . ? B7B B8B H8B 114.5(14) . . ? Pd9B B8B H8B 117.2(13) . . ? H78B B8B H8B 109(2) . . ? B3'B B8'B B9'B 58.04(17) . . ? B3'B B8'B B7'B 58.30(19) . . ? B9'B B8'B B7'B 105.3(2) . . ? B3'B B8'B P20B 109.9(2) . . ? B9'B B8'B P20B 119.1(2) . . ? B7'B B8'B P20B 115.87(18) . . ? B3'B B8'B H8'B 141.6(18) . . ? B9'B B8'B H8'B 106.8(17) . . ? B7'B B8'B H8'B 99.6(18) . . ? P20B B8'B H8'B 108.0(17) . . ? B10B Pd9B B4B 46.49(11) . . ? B10B Pd9B B8B 83.60(11) . . ? B4B Pd9B B8B 46.88(11) . . ? B10B Pd9B P38B 167.51(8) . . ? B4B Pd9B P38B 131.49(8) . . ? B8B Pd9B P38B 88.96(8) . . ? B10B Pd9B P29B 91.91(8) . . ? B4B Pd9B P29B 125.27(8) . . ? B8B Pd9B P29B 171.33(8) . . ? P38B Pd9B P29B 96.70(3) . . ? B3'B B9'B B8'B 57.68(17) . . ? B3'B B9'B B1'B 59.10(17) . . ? B8'B B9'B B1'B 107.3(2) . . ? B3'B B9'B Pd6B 112.33(18) . . ? B8'B B9'B Pd6B 115.32(17) . . ? B1'B B9'B Pd6B 63.06(12) . . ? B3'B B9'B H9'B 117.0(16) . . ? B8'B B9'B H9'B 120.1(16) . . ? B1'B B9'B H9'B 118.0(16) . . ? Pd6B B9'B H9'B 119.2(16) . . ? B3'B B9'B H9"B 133.3(14) . . ? B8'B B9'B H9"B 94.9(14) . . ? B1'B B9'B H9"B 103.5(14) . . ? Pd6B B9'B H9"B 41.7(14) . . ? H9'B B9'B H9"B 109(2) . . ? B4B B10B B1B 60.50(16) . . ? B4B B10B B5B 105.3(2) . . ? B1B B10B B5B 58.75(15) . . ? B4B B10B Pd9B 66.81(13) . . ? B1B B10B Pd9B 118.83(18) . . ? B5B B10B Pd9B 112.48(16) . . ? B4B B10B H51B 118.3(13) . . ? B1B B10B H51B 100.5(12) . . ? B5B B10B H51B 45.1(12) . . ? Pd9B B10B H51B 78.5(13) . . ? B4B B10B H10B 129.0(15) . . ? B1B B10B H10B 118.9(15) . . ? B5B B10B H10B 116.3(15) . . ? Pd9B B10B H10B 117.5(14) . . ? H51B B10B H10B 112.0(19) . . ? C14B P11B C12B 107.04(13) . . ? C14B P11B C13B 106.28(12) . . ? C12B P11B C13B 105.55(14) . . ? C14B P11B B5B 115.40(12) . . ? C12B P11B B5B 108.66(12) . . ? C13B P11B B5B 113.30(13) . . ? P11B C12B H12J 109.5 . . ? P11B C12B H12K 109.5 . . ? H12J C12B H12K 109.5 . . ? P11B C12B H12L 109.5 . . ? H12J C12B H12L 109.5 . . ? H12K C12B H12L 109.5 . . ? P11B C13B H13J 109.5 . . ? P11B C13B H13K 109.5 . . ? H13J C13B H13K 109.5 . . ? P11B C13B H13L 109.5 . . ? H13J C13B H13L 109.5 . . ? H13K C13B H13L 109.5 . . ? C15B C14B C19B 119.2(2) . . ? C15B C14B P11B 119.9(2) . . ? C19B C14B P11B 120.87(19) . . ? C16B C15B C14B 120.2(3) . . ? C16B C15B H15B 119.9 . . ? C14B C15B H15B 119.9 . . ? C17B C16B C15B 120.6(3) . . ? C17B C16B H16B 119.7 . . ? C15B C16B H16B 119.7 . . ? C16B C17B C18B 119.6(3) . . ? C16B C17B H17B 120.2 . . ? C18B C17B H17B 120.2 . . ? C17B C18B C19B 120.2(3) . . ? C17B C18B H18B 119.9 . . ? C19B C18B H18B 119.9 . . ? C18B C19B C14B 120.2(3) . . ? C18B C19B H19B 119.9 . . ? C14B C19B H19B 119.9 . . ? C23B P20B C22B 105.48(16) . . ? C23B P20B C21B 105.63(15) . . ? C22B P20B C21B 105.25(16) . . ? C23B P20B B8'B 115.29(13) . . ? C22B P20B B8'B 110.42(15) . . ? C21B P20B B8'B 113.95(15) . . ? P20B C21B H21G 109.5 . . ? P20B C21B H21H 109.5 . . ? H21G C21B H21H 109.5 . . ? P20B C21B H21I 109.5 . . ? H21G C21B H21I 109.5 . . ? H21H C21B H21I 109.5 . . ? P20B C22B H22J 109.5 . . ? P20B C22B H22K 109.5 . . ? H22J C22B H22K 109.5 . . ? P20B C22B H22L 109.5 . . ? H22J C22B H22L 109.5 . . ? H22K C22B H22L 109.5 . . ? C24B C23B C28B 118.1(3) . . ? C24B C23B P20B 121.0(2) . . ? C28B C23B P20B 120.8(2) . . ? C25B C24B C23B 120.7(3) . . ? C25B C24B H24B 119.6 . . ? C23B C24B H24B 119.6 . . ? C24B C25B C26B 120.7(3) . . ? C24B C25B H25B 119.7 . . ? C26B C25B H25B 119.7 . . ? C27B C26B C25B 119.2(4) . . ? C27B C26B H26B 120.4 . . ? C25B C26B H26B 120.4 . . ? C26B C27B C28B 120.5(3) . . ? C26B C27B H27B 119.7 . . ? C28B C27B H27B 119.7 . . ? C27B C28B C23B 120.8(3) . . ? C27B C28B H28B 119.6 . . ? C23B C28B H28B 119.6 . . ? C32B P29B C31B 100.89(13) . . ? C32B P29B C30B 105.42(13) . . ? C31B P29B C30B 100.64(14) . . ? C32B P29B Pd9B 117.43(9) . . ? C31B P29B Pd9B 118.70(10) . . ? C30B P29B Pd9B 111.64(10) . . ? P29B C30B H30J 109.5 . . ? P29B C30B H30K 109.5 . . ? H30J C30B H30K 109.5 . . ? P29B C30B H30L 109.5 . . ? H30J C30B H30L 109.5 . . ? H30K C30B H30L 109.5 . . ? P29B C31B H31J 109.5 . . ? P29B C31B H31K 109.5 . . ? H31J C31B H31K 109.5 . . ? P29B C31B H31L 109.5 . . ? H31J C31B H31L 109.5 . . ? H31K C31B H31L 109.5 . . ? C33B C32B C37B 119.0(3) . . ? C33B C32B P29B 119.4(2) . . ? C37B C32B P29B 121.5(2) . . ? C34B C33B C32B 120.2(3) . . ? C34B C33B H33B 119.9 . . ? C32B C33B H33B 119.9 . . ? C35B C34B C33B 120.2(3) . . ? C35B C34B H34B 119.9 . . ? C33B C34B H34B 119.9 . . ? C36B C35B C34B 120.1(3) . . ? C36B C35B H35B 119.9 . . ? C34B C35B H35B 119.9 . . ? C35B C36B C37B 120.2(3) . . ? C35B C36B H36B 119.9 . . ? C37B C36B H36B 119.9 . . ? C36B C37B C32B 120.3(3) . . ? C36B C37B H37B 119.9 . . ? C32B C37B H37B 119.9 . . ? C40B P38B C39B 99.67(15) . . ? C40B P38B C41B 105.42(13) . . ? C39B P38B C41B 103.06(13) . . ? C40B P38B Pd9B 116.36(10) . . ? C39B P38B Pd9B 118.44(10) . . ? C41B P38B Pd9B 112.08(9) . . ? P38B C39B H39G 109.5 . . ? P38B C39B H39H 109.5 . . ? H39G C39B H39H 109.5 . . ? P38B C39B H39I 109.5 . . ? H39G C39B H39I 109.5 . . ? H39H C39B H39I 109.5 . . ? P38B C40B H40J 109.5 . . ? P38B C40B H40K 109.5 . . ? H40J C40B H40K 109.5 . . ? P38B C40B H40L 109.5 . . ? H40J C40B H40L 109.5 . . ? H40K C40B H40L 109.5 . . ? C42B C41B C46B 119.4(2) . . ? C42B C41B P38B 122.5(2) . . ? C46B C41B P38B 118.1(2) . . ? C41B C42B C43B 119.9(3) . . ? C41B C42B H42B 120.0 . . ? C43B C42B H42B 120.0 . . ? C44B C43B C42B 120.2(3) . . ? C44B C43B H43B 119.9 . . ? C42B C43B H43B 119.9 . . ? C43B C44B C45B 120.0(3) . . ? C43B C44B H44B 120.0 . . ? C45B C44B H44B 120.0 . . ? C44B C45B C46B 120.1(3) . . ? C44B C45B H45B 119.9 . . ? C46B C45B H45B 119.9 . . ? C45B C46B C41B 120.3(3) . . ? C45B C46B H46B 119.8 . . ? C41B C46B H46B 119.8 . . ? B3A B1A B4A 60.29(16) . . ? B3A B1A B5A 107.4(2) . . ? B4A B1A B5A 106.6(2) . . ? B3A B1A B10A 109.6(2) . . ? B4A B1A B10A 58.83(16) . . ? B5A B1A B10A 62.51(16) . . ? B3A B1A B2A 59.76(16) . . ? B4A B1A B2A 106.8(2) . . ? B5A B1A B2A 59.11(15) . . ? B10A B1A B2A 110.3(2) . . ? B3A B1A H1A 122.2(15) . . ? B4A B1A H1A 121.6(15) . . ? B5A B1A H1A 122.6(15) . . ? B10A B1A H1A 117.7(15) . . ? B2A B1A H1A 124.0(15) . . ? B5'A B1'A B3'A 107.4(2) . . ? B5'A B1'A B2'A 59.48(18) . . ? B3'A B1'A B2'A 59.32(17) . . ? B5'A B1'A B9'A 116.6(2) . . ? B3'A B1'A B9'A 57.16(17) . . ? B2'A B1'A B9'A 109.3(2) . . ? B5'A B1'A Pd6A 69.15(15) . . ? B3'A B1'A Pd6A 118.08(19) . . ? B2'A B1'A Pd6A 121.3(2) . . ? B9'A B1'A Pd6A 69.71(14) . . ? B5'A B1'A H1'A 121.0(15) . . ? B3'A B1'A H1'A 117.5(15) . . ? B2'A B1'A H1'A 115.0(15) . . ? B9'A B1'A H1'A 119.2(15) . . ? Pd6A B1'A H1'A 114.7(15) . . ? B5A B2A B3A 107.9(2) . . ? B5A B2A B7A 112.1(2) . . ? B3A B2A B7A 60.70(16) . . ? B5A B2A B1A 60.32(16) . . ? B3A B2A B1A 59.16(16) . . ? B7A B2A B1A 110.2(2) . . ? B5A B2A Pd6A 65.93(13) . . ? B3A B2A Pd6A 117.88(17) . . ? B7A B2A Pd6A 65.81(13) . . ? B1A B2A Pd6A 118.89(17) . . ? B5A B2A H2A 123.2(16) . . ? B3A B2A H2A 118.4(16) . . ? B7A B2A H2A 118.2(16) . . ? B1A B2A H2A 119.3(16) . . ? Pd6A B2A H2A 113.2(16) . . ? B6'A B2'A B5'A 62.3(2) . . ? B6'A B2'A B3'A 109.9(3) . . ? B5'A B2'A B3'A 106.7(2) . . ? B6'A B2'A B7'A 62.9(2) . . ? B5'A B2'A B7'A 110.2(3) . . ? B3'A B2'A B7'A 58.63(18) . . ? B6'A B2'A B1'A 109.8(2) . . ? B5'A B2'A B1'A 58.54(17) . . ? B3'A B2'A B1'A 59.34(17) . . ? B7'A B2'A B1'A 107.1(2) . . ? B6'A B2'A H2'A 124.7(18) . . ? B5'A B2'A H2'A 119.0(18) . . ? B3'A B2'A H2'A 119.9(18) . . ? B7'A B2'A H2'A 126.6(18) . . ? B1'A B2'A H2'A 115.1(18) . . ? B1A B3A B2A 61.08(16) . . ? B1A B3A B4A 60.61(17) . . ? B2A B3A B4A 108.1(2) . . ? B1A B3A B7A 111.1(2) . . ? B2A B3A B7A 59.88(16) . . ? B4A B3A B7A 110.1(2) . . ? B1A B3A B8A 109.7(2) . . ? B2A B3A B8A 108.90(19) . . ? B4A B3A B8A 59.40(16) . . ? B7A B3A B8A 62.45(16) . . ? B1A B3A H3A 123.4(16) . . ? B2A B3A H3A 121.3(15) . . ? B4A B3A H3A 124.3(15) . . ? B7A B3A H3A 115.8(16) . . ? B8A B3A H3A 118.9(16) . . ? B8'A B3'A B9'A 64.07(18) . . ? B8'A B3'A B7'A 65.26(19) . . ? B9'A B3'A B7'A 116.3(2) . . ? B8'A B3'A B2'A 118.2(2) . . ? B9'A B3'A B2'A 116.8(2) . . ? B7'A B3'A B2'A 61.3(2) . . ? B8'A B3'A B1'A 116.4(2) . . ? B9'A B3'A B1'A 63.86(18) . . ? B7'A B3'A B1'A 110.9(2) . . ? B2'A B3'A B1'A 61.35(18) . . ? B8'A B3'A H3'A 112.1(15) . . ? B9'A B3'A H3'A 115.4(15) . . ? B7'A B3'A H3'A 117.8(14) . . ? B2'A B3'A H3'A 118.6(15) . . ? B1'A B3'A H3'A 121.6(15) . . ? B10A B4A B8A 114.3(2) . . ? B10A B4A B3A 110.2(2) . . ? B8A B4A B3A 61.01(16) . . ? B10A B4A B1A 60.75(16) . . ? B8A B4A B1A 109.8(2) . . ? B3A B4A B1A 59.10(16) . . ? B10A B4A Pd9A 66.46(13) . . ? B8A B4A Pd9A 66.94(13) . . ? B3A B4A Pd9A 119.80(17) . . ? B1A B4A Pd9A 118.99(17) . . ? B10A B4A H4A 123.9(17) . . ? B8A B4A H4A 115.7(17) . . ? B3A B4A H4A 114.9(16) . . ? B1A B4A H4A 120.2(16) . . ? Pd9A B4A H4A 113.4(16) . . ? B2A B5A B1A 60.57(16) . . ? B2A B5A B10A 108.55(19) . . ? B1A B5A B10A 58.83(15) . . ? B2A B5A P11A 131.26(18) . . ? B1A B5A P11A 121.85(18) . . ? B10A B5A P11A 111.26(17) . . ? B2A B5A Pd6A 67.18(13) . . ? B1A B5A Pd6A 120.19(17) . . ? B10A B5A Pd6A 119.00(16) . . ? P11A B5A Pd6A 113.67(13) . . ? B2A B5A H51A 121.7(15) . . ? B1A B5A H51A 100.4(15) . . ? B10A B5A H51A 45.6(15) . . ? P11A B5A H51A 106.2(15) . . ? Pd6A B5A H51A 83.2(15) . . ? B1'A B5'A B2'A 61.98(19) . . ? B1'A B5'A B6'A 108.4(2) . . ? B2'A B5'A B6'A 57.2(2) . . ? B1'A B5'A Pd6A 65.43(14) . . ? B2'A B5'A Pd6A 120.19(19) . . ? B6'A B5'A Pd6A 120.6(2) . . ? B1'A B5'A H5'A 132.9(17) . . ? B2'A B5'A H5'A 122.5(17) . . ? B6'A B5'A H5'A 110.3(17) . . ? Pd6A B5'A H5'A 113.5(17) . . ? B1'A B5'A H56A 117.7(17) . . ? B2'A B5'A H56A 97.0(17) . . ? B6'A B5'A H56A 45.2(17) . . ? Pd6A B5'A H56A 83.4(17) . . ? H5'A B5'A H56A 108(2) . . ? B5A Pd6A B7A 83.37(11) . . ? B5A Pd6A B2A 46.89(10) . . ? B7A Pd6A B2A 47.20(11) . . ? B5A Pd6A B1'A 157.48(11) . . ? B7A Pd6A B1'A 109.36(11) . . ? B2A Pd6A B1'A 153.45(11) . . ? B5A Pd6A B5'A 156.67(11) . . ? B7A Pd6A B5'A 88.04(11) . . ? B2A Pd6A B5'A 113.00(11) . . ? B1'A Pd6A B5'A 45.41(12) . . ? B5A Pd6A B9'A 114.09(11) . . ? B7A Pd6A B9'A 152.74(11) . . ? B2A Pd6A B9'A 158.46(11) . . ? B1'A Pd6A B9'A 47.65(11) . . ? B5'A Pd6A B9'A 82.55(11) . . ? B5A Pd6A H9"A 88.1(13) . . ? B7A Pd6A H9"A 168.6(12) . . ? B2A Pd6A H9"A 129.0(13) . . ? B1'A Pd6A H9"A 76.5(12) . . ? B5'A Pd6A H9"A 102.7(12) . . ? B9'A Pd6A H9"A 29.5(12) . . ? B2'A B6'A B5'A 60.5(2) . . ? B2'A B6'A B7'A 60.9(2) . . ? B5'A B6'A B7'A 107.4(2) . . ? B2'A B6'A H56A 99.5(16) . . ? B5'A B6'A H56A 44.6(16) . . ? B7'A B6'A H56A 114.3(16) . . ? B2'A B6'A H6'A 124.3(19) . . ? B5'A B6'A H6'A 122.5(19) . . ? B7'A B6'A H6'A 124.4(19) . . ? H56A B6'A H6'A 118(2) . . ? B2'A B6'A H67A 103.9(13) . . ? B5'A B6'A H67A 121.6(13) . . ? B7'A B6'A H67A 45.8(13) . . ? H56A B6'A H67A 94(2) . . ? H6'A B6'A H67A 112(2) . . ? B3'A B7'A B2'A 60.12(19) . . ? B3'A B7'A B6'A 105.7(2) . . ? B2'A B7'A B6'A 56.2(2) . . ? B3'A B7'A B8'A 57.10(17) . . ? B2'A B7'A B8'A 110.2(2) . . ? B6'A B7'A B8'A 118.2(2) . . ? B3'A B7'A H67A 123.7(13) . . ? B2'A B7'A H67A 100.4(14) . . ? B6'A B7'A H67A 46.8(13) . . ? B8'A B7'A H67A 90.7(14) . . ? B3'A B7'A H7'A 126.9(17) . . ? B2'A B7'A H7'A 122.0(18) . . ? B6'A B7'A H7'A 117.1(17) . . ? B8'A B7'A H7'A 118.3(17) . . ? H67A B7'A H7'A 109(2) . . ? B2A B7A B3A 59.42(16) . . ? B2A B7A B8A 105.9(2) . . ? B3A B7A B8A 59.12(15) . . ? B2A B7A Pd6A 66.99(13) . . ? B3A B7A Pd6A 117.81(18) . . ? B8A B7A Pd6A 113.47(16) . . ? B2A B7A H7A 126.8(16) . . ? B3A B7A H7A 115.5(17) . . ? B8A B7A H7A 114.3(17) . . ? Pd6A B7A H7A 121.0(17) . . ? B2A B7A H78A 120.9(13) . . ? B3A B7A H78A 98.5(13) . . ? B8A B7A H78A 42.1(13) . . ? Pd6A B7A H78A 83.1(13) . . ? H7A B7A H78A 112(2) . . ? B4A B8A B3A 59.58(16) . . ? B4A B8A B7A 107.0(2) . . ? B3A B8A B7A 58.43(15) . . ? B4A B8A Pd9A 66.58(13) . . ? B3A B8A Pd9A 118.30(18) . . ? B7A B8A Pd9A 117.41(16) . . ? B4A B8A H8A 127.5(13) . . ? B3A B8A H8A 120.6(13) . . ? B7A B8A H8A 115.1(13) . . ? Pd9A B8A H8A 115.0(13) . . ? B4A B8A H78A 123.8(14) . . ? B3A B8A H78A 101.7(14) . . ? B7A B8A H78A 46.2(14) . . ? Pd9A B8A H78A 84.1(14) . . ? H8A B8A H78A 108.0(19) . . ? B3'A B8'A B9'A 58.05(17) . . ? B3'A B8'A B7'A 57.65(18) . . ? B9'A B8'A B7'A 105.4(2) . . ? B3'A B8'A P20A 114.1(2) . . ? B9'A B8'A P20A 116.54(19) . . ? B7'A B8'A P20A 121.10(19) . . ? B3'A B8'A H8'A 139.1(16) . . ? B9'A B8'A H8'A 105.8(16) . . ? B7'A B8'A H8'A 99.0(16) . . ? P20A B8'A H8'A 106.6(16) . . ? B10A Pd9A B4A 46.16(11) . . ? B10A Pd9A B8A 82.85(11) . . ? B4A Pd9A B8A 46.48(11) . . ? B10A Pd9A P38A 167.72(7) . . ? B4A Pd9A P38A 132.26(8) . . ? B8A Pd9A P38A 90.15(8) . . ? B10A Pd9A P29A 92.56(8) . . ? B4A Pd9A P29A 125.76(8) . . ? B8A Pd9A P29A 171.53(8) . . ? P38A Pd9A P29A 95.57(2) . . ? B3'A B9'A B8'A 57.87(17) . . ? B3'A B9'A B1'A 58.98(17) . . ? B8'A B9'A B1'A 107.4(2) . . ? B3'A B9'A Pd6A 113.54(18) . . ? B8'A B9'A Pd6A 118.60(17) . . ? B1'A B9'A Pd6A 62.64(13) . . ? B3'A B9'A H9'A 111.8(15) . . ? B8'A B9'A H9'A 119.4(15) . . ? B1'A B9'A H9'A 114.2(15) . . ? Pd6A B9'A H9'A 119.0(14) . . ? B3'A B9'A H9"A 138.4(18) . . ? B8'A B9'A H9"A 95.7(18) . . ? B1'A B9'A H9"A 109.2(19) . . ? Pd6A B9'A H9"A 47.8(19) . . ? H9'A B9'A H9"A 109(2) . . ? B4A B10A B1A 60.42(16) . . ? B4A B10A B5A 104.89(19) . . ? B1A B10A B5A 58.67(15) . . ? B4A B10A Pd9A 67.38(13) . . ? B1A B10A Pd9A 119.50(18) . . ? B5A B10A Pd9A 112.45(16) . . ? B4A B10A H51A 115.9(15) . . ? B1A B10A H51A 98.9(14) . . ? B5A B10A H51A 44.2(14) . . ? Pd9A B10A H51A 77.7(14) . . ? B4A B10A H10A 130.7(15) . . ? B1A B10A H10A 118.3(14) . . ? B5A B10A H10A 114.7(15) . . ? Pd9A B10A H10A 118.2(14) . . ? H51A B10A H10A 113(2) . . ? C12A P11A C13A 105.05(14) . . ? C12A P11A C14A 106.70(13) . . ? C13A P11A C14A 107.64(13) . . ? C12A P11A B5A 107.77(12) . . ? C13A P11A B5A 113.80(13) . . ? C14A P11A B5A 115.18(12) . . ? P11A C12A H12A 109.5 . . ? P11A C12A H12B 109.5 . . ? H12A C12A H12B 109.5 . . ? P11A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? P11A C13A H13A 109.5 . . ? P11A C13A H13B 109.5 . . ? H13A C13A H13B 109.5 . . ? P11A C13A H13C 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? C15A C14A C19A 119.2(2) . . ? C15A C14A P11A 121.0(2) . . ? C19A C14A P11A 119.7(2) . . ? C14A C15A C16A 119.6(3) . . ? C14A C15A H15A 120.2 . . ? C16A C15A H15A 120.2 . . ? C17A C16A C15A 120.0(3) . . ? C17A C16A H16A 120.0 . . ? C15A C16A H16A 120.0 . . ? C18A C17A C16A 120.7(3) . . ? C18A C17A H17A 119.6 . . ? C16A C17A H17A 119.6 . . ? C17A C18A C19A 119.9(3) . . ? C17A C18A H18A 120.0 . . ? C19A C18A H18A 120.0 . . ? C18A C19A C14A 120.6(3) . . ? C18A C19A H19A 119.7 . . ? C14A C19A H19A 119.7 . . ? C21A P20A C22A 104.82(16) . . ? C21A P20A C23A 106.09(14) . . ? C22A P20A C23A 106.92(15) . . ? C21A P20A B8'A 116.52(14) . . ? C22A P20A B8'A 108.18(14) . . ? C23A P20A B8'A 113.59(13) . . ? P20A C21A H21A 109.5 . . ? P20A C21A H21B 109.5 . . ? H21A C21A H21B 109.5 . . ? P20A C21A H21C 109.5 . . ? H21A C21A H21C 109.5 . . ? H21B C21A H21C 109.5 . . ? P20A C22A H22A 109.5 . . ? P20A C22A H22B 109.5 . . ? H22A C22A H22B 109.5 . . ? P20A C22A H22C 109.5 . . ? H22A C22A H22C 109.5 . . ? H22B C22A H22C 109.5 . . ? C28A C23A C24A 118.9(3) . . ? C28A C23A P20A 120.0(2) . . ? C24A C23A P20A 121.0(2) . . ? C25A C24A C23A 120.2(3) . . ? C25A C24A H24A 119.9 . . ? C23A C24A H24A 119.9 . . ? C26A C25A C24A 120.6(4) . . ? C26A C25A H25A 119.7 . . ? C24A C25A H25A 119.7 . . ? C25A C26A C27A 120.0(3) . . ? C25A C26A H26A 120.0 . . ? C27A C26A H26A 120.0 . . ? C26A C27A C28A 119.8(4) . . ? C26A C27A H27A 120.1 . . ? C28A C27A H27A 120.1 . . ? C23A C28A C27A 120.5(3) . . ? C23A C28A H28A 119.7 . . ? C27A C28A H28A 119.7 . . ? C31A P29A C32A 102.43(14) . . ? C31A P29A C30A 100.82(13) . . ? C32A P29A C30A 103.31(13) . . ? C31A P29A Pd9A 117.91(10) . . ? C32A P29A Pd9A 117.33(9) . . ? C30A P29A Pd9A 112.76(10) . . ? P29A C30A H30D 109.5 . . ? P29A C30A H30E 109.5 . . ? H30D C30A H30E 109.5 . . ? P29A C30A H30F 109.5 . . ? H30D C30A H30F 109.5 . . ? H30E C30A H30F 109.5 . . ? P29A C31A H31A 109.5 . . ? P29A C31A H31B 109.5 . . ? H31A C31A H31B 109.5 . . ? P29A C31A H31C 109.5 . . ? H31A C31A H31C 109.5 . . ? H31B C31A H31C 109.5 . . ? C33A C32A C37A 118.7(3) . . ? C33A C32A P29A 119.2(2) . . ? C37A C32A P29A 122.1(2) . . ? C34A C33A C32A 120.4(3) . . ? C34A C33A H33A 119.8 . . ? C32A C33A H33A 119.8 . . ? C33A C34A C35A 120.4(3) . . ? C33A C34A H34A 119.8 . . ? C35A C34A H34A 119.8 . . ? C36A C35A C34A 119.3(3) . . ? C36A C35A H35A 120.4 . . ? C34A C35A H35A 120.4 . . ? C35A C36A C37A 120.6(3) . . ? C35A C36A H36A 119.7 . . ? C37A C36A H36A 119.7 . . ? C36A C37A C32A 120.6(3) . . ? C36A C37A H37A 119.7 . . ? C32A C37A H37A 119.7 . . ? C40A P38A C41A 103.14(13) . . ? C40A P38A C39A 99.84(15) . . ? C41A P38A C39A 105.35(13) . . ? C40A P38A Pd9A 118.13(10) . . ? C41A P38A Pd9A 111.52(9) . . ? C39A P38A Pd9A 117.06(10) . . ? P38A C39A H39A 109.5 . . ? P38A C39A H39B 109.5 . . ? H39A C39A H39B 109.5 . . ? P38A C39A H39C 109.5 . . ? H39A C39A H39C 109.5 . . ? H39B C39A H39C 109.5 . . ? P38A C40A H40D 109.5 . . ? P38A C40A H40E 109.5 . . ? H40D C40A H40E 109.5 . . ? P38A C40A H40F 109.5 . . ? H40D C40A H40F 109.5 . . ? H40E C40A H40F 109.5 . . ? C46A C41A C42A 118.5(2) . . ? C46A C41A P38A 118.2(2) . . ? C42A C41A P38A 123.3(2) . . ? C43A C42A C41A 120.8(3) . . ? C43A C42A H42A 119.6 . . ? C41A C42A H42A 119.6 . . ? C44A C43A C42A 119.4(3) . . ? C44A C43A H43A 120.3 . . ? C42A C43A H43A 120.3 . . ? C45A C44A C43A 120.2(3) . . ? C45A C44A H44A 119.9 . . ? C43A C44A H44A 119.9 . . ? C44A C45A C46A 119.7(3) . . ? C44A C45A H45A 120.1 . . ? C46A C45A H45A 120.1 . . ? C41A C46A C45A 121.3(3) . . ? C41A C46A H46A 119.4 . . ? C45A C46A H46A 119.4 . . ? B3 B1 B4 60.09(17) . . ? B3 B1 B10 109.8(2) . . ? B4 B1 B10 59.22(17) . . ? B3 B1 B5 107.0(2) . . ? B4 B1 B5 106.4(2) . . ? B10 B1 B5 62.27(16) . . ? B3 B1 B2 59.39(16) . . ? B4 B1 B2 106.2(2) . . ? B10 B1 B2 110.1(2) . . ? B5 B1 B2 59.04(16) . . ? B3 B1 H1 122.9(16) . . ? B4 B1 H1 121.1(16) . . ? B10 B1 H1 116.6(16) . . ? B5 B1 H1 122.9(16) . . ? B2 B1 H1 125.3(16) . . ? B5' B1' B3' 107.9(3) . . ? B5' B1' B2' 59.3(2) . . ? B3' B1' B2' 59.4(2) . . ? B5' B1' B9' 117.2(3) . . ? B3' B1' B9' 57.63(19) . . ? B2' B1' B9' 109.6(3) . . ? B5' B1' Pd6 68.73(16) . . ? B3' B1' Pd6 117.7(2) . . ? B2' B1' Pd6 120.2(2) . . ? B9' B1' Pd6 69.42(15) . . ? B5' B1' H1' 122.7(19) . . ? B3' B1' H1' 119.6(19) . . ? B2' B1' H1' 121.6(19) . . ? B9' B1' H1' 114.5(19) . . ? Pd6 B1' H1' 110.2(19) . . ? B6' B2' B5' 62.6(2) . . ? B6' B2' B3' 109.7(3) . . ? B5' B2' B3' 106.8(2) . . ? B6' B2' B7' 62.3(3) . . ? B5' B2' B7' 109.9(3) . . ? B3' B2' B7' 58.6(2) . . ? B6' B2' B1' 109.3(3) . . ? B5' B2' B1' 58.4(2) . . ? B3' B2' B1' 59.0(2) . . ? B7' B2' B1' 106.1(3) . . ? B6' B2' H2' 118(2) . . ? B5' B2' H2' 120(2) . . ? B3' B2' H2' 124(2) . . ? B7' B2' H2' 122(2) . . ? B1' B2' H2' 123(2) . . ? B3 B2 B5 108.1(2) . . ? B3 B2 B7 61.07(16) . . ? B5 B2 B7 112.3(2) . . ? B3 B2 B1 59.41(17) . . ? B5 B2 B1 60.29(16) . . ? B7 B2 B1 110.9(2) . . ? B3 B2 Pd6 118.75(17) . . ? B5 B2 Pd6 66.00(13) . . ? B7 B2 Pd6 66.24(13) . . ? B1 B2 Pd6 119.39(17) . . ? B3 B2 H2 116.6(16) . . ? B5 B2 H2 125.2(16) . . ? B7 B2 H2 116.2(16) . . ? B1 B2 H2 119.6(16) . . ? Pd6 B2 H2 113.0(16) . . ? B8' B3' B9' 63.3(2) . . ? B8' B3' B7' 65.6(2) . . ? B9' B3' B7' 114.8(3) . . ? B8' B3' B1' 116.5(2) . . ? B9' B3' B1' 63.7(2) . . ? B7' B3' B1' 110.5(3) . . ? B8' B3' B2' 119.4(3) . . ? B9' B3' B2' 116.8(2) . . ? B7' B3' B2' 61.4(3) . . ? B1' B3' B2' 61.7(2) . . ? B8' B3' H3' 113.1(18) . . ? B9' B3' H3' 112.7(18) . . ? B7' B3' H3' 123.0(18) . . ? B1' B3' H3' 117.7(18) . . ? B2' B3' H3' 119.1(18) . . ? B2 B3 B1 61.20(17) . . ? B2 B3 B4 107.8(2) . . ? B1 B3 B4 60.33(17) . . ? B2 B3 B7 59.77(16) . . ? B1 B3 B7 111.3(2) . . ? B4 B3 B7 110.2(2) . . ? B2 B3 B8 108.9(2) . . ? B1 B3 B8 109.9(2) . . ? B4 B3 B8 59.67(17) . . ? B7 B3 B8 62.58(17) . . ? B2 B3 H3 123.7(14) . . ? B1 B3 H3 126.0(15) . . ? B4 B3 H3 123.5(14) . . ? B7 B3 H3 114.5(15) . . ? B8 B3 H3 115.6(15) . . ? B10 B4 B3 110.6(2) . . ? B10 B4 B1 60.72(17) . . ? B3 B4 B1 59.58(17) . . ? B10 B4 B8 114.8(2) . . ? B3 B4 B8 60.94(17) . . ? B1 B4 B8 110.3(2) . . ? B10 B4 Pd9 66.68(14) . . ? B3 B4 Pd9 120.42(18) . . ? B1 B4 Pd9 119.56(18) . . ? B8 B4 Pd9 67.44(14) . . ? B10 B4 H4 123.2(18) . . ? B3 B4 H4 117.0(17) . . ? B1 B4 H4 122.6(17) . . ? B8 B4 H4 114.4(18) . . ? Pd9 B4 H4 109.8(17) . . ? B1' B5' B2' 62.3(2) . . ? B1' B5' B6' 108.1(3) . . ? B2' B5' B6' 57.3(3) . . ? B1' B5' Pd6 65.76(16) . . ? B2' B5' Pd6 120.1(2) . . ? B6' B5' Pd6 118.4(2) . . ? B1' B5' H5' 131(2) . . ? B2' B5' H5' 119(2) . . ? B6' B5' H5' 111.2(19) . . ? Pd6 B5' H5' 116.5(19) . . ? B1' B5' H56 122.6(15) . . ? B2' B5' H56 101.0(16) . . ? B6' B5' H56 47.0(15) . . ? Pd6 B5' H56 83.0(15) . . ? H5' B5' H56 106(2) . . ? B2 B5 B1 60.66(16) . . ? B2 B5 B10 108.7(2) . . ? B1 B5 B10 58.86(16) . . ? B2 B5 P11 130.91(18) . . ? B1 B5 P11 121.75(18) . . ? B10 B5 P11 111.45(17) . . ? B2 B5 Pd6 66.83(13) . . ? B1 B5 Pd6 120.44(17) . . ? B10 B5 Pd6 120.03(17) . . ? P11 B5 Pd6 113.02(14) . . ? B2 B5 H51 125.1(14) . . ? B1 B5 H51 102.3(14) . . ? B10 B5 H51 46.3(14) . . ? P11 B5 H51 103.1(14) . . ? Pd6 B5 H51 85.6(14) . . ? B2' B6' B5' 60.1(2) . . ? B2' B6' B7' 61.2(3) . . ? B5' B6' B7' 107.2(3) . . ? B2' B6' H6' 128(2) . . ? B5' B6' H6' 125(2) . . ? B7' B6' H6' 125(2) . . ? B2' B6' H56 103.4(15) . . ? B5' B6' H56 46.6(15) . . ? B7' B6' H56 119.7(15) . . ? H6' B6' H56 110(2) . . ? B2' B6' H67 105.6(18) . . ? B5' B6' H67 117.4(18) . . ? B7' B6' H67 49.1(18) . . ? H6' B6' H67 111(3) . . ? H56 B6' H67 91(2) . . ? B5 Pd6 B7 83.66(11) . . ? B5 Pd6 B2 47.17(11) . . ? B7 Pd6 B2 47.29(11) . . ? B5 Pd6 B1' 160.23(12) . . ? B7 Pd6 B1' 110.16(12) . . ? B2 Pd6 B1' 152.12(12) . . ? B5 Pd6 B5' 152.30(13) . . ? B7 Pd6 B5' 89.61(12) . . ? B2 Pd6 B5' 110.58(12) . . ? B1' Pd6 B5' 45.51(14) . . ? B5 Pd6 B9' 114.32(11) . . ? B7 Pd6 B9' 151.97(12) . . ? B2 Pd6 B9' 159.12(12) . . ? B1' Pd6 B9' 47.65(12) . . ? B5' Pd6 B9' 83.19(12) . . ? B5 Pd6 H9" 88.6(12) . . ? B7 Pd6 H9" 168.4(11) . . ? B2 Pd6 H9" 130.3(12) . . ? B1' Pd6 H9" 75.4(12) . . ? B5' Pd6 H9" 101.2(12) . . ? B9' Pd6 H9" 28.9(12) . . ? B3' B7' B2' 59.9(2) . . ? B3' B7' B6' 106.0(3) . . ? B2' B7' B6' 56.5(3) . . ? B3' B7' B8' 56.9(2) . . ? B2' B7' B8' 110.5(3) . . ? B6' B7' B8' 119.9(3) . . ? B3' B7' H67 119.8(16) . . ? B2' B7' H67 96.3(17) . . ? B6' B7' H67 43.8(17) . . ? B8' B7' H67 91.4(17) . . ? B3' B7' H7' 129.7(18) . . ? B2' B7' H7' 120.1(19) . . ? B6' B7' H7' 112.7(18) . . ? B8' B7' H7' 121.0(18) . . ? H67 B7' H7' 110(2) . . ? B2 B7 B3 59.16(16) . . ? B2 B7 B8 105.5(2) . . ? B3 B7 B8 58.79(16) . . ? B2 B7 Pd6 66.47(13) . . ? B3 B7 Pd6 117.37(18) . . ? B8 B7 Pd6 114.02(16) . . ? B2 B7 H7 125.1(15) . . ? B3 B7 H7 117.9(15) . . ? B8 B7 H7 117.9(15) . . ? Pd6 B7 H7 117.6(15) . . ? B2 B7 H78 117.6(16) . . ? B3 B7 H78 96.5(15) . . ? B8 B7 H78 41.5(15) . . ? Pd6 B7 H78 82.3(15) . . ? H7 B7 H78 117(2) . . ? B3' B8' B9' 58.6(2) . . ? B3' B8' B7' 57.5(2) . . ? B9' B8' B7' 104.8(2) . . ? B3' B8' P20 112.3(2) . . ? B9' B8' P20 115.8(2) . . ? B7' B8' P20 121.8(2) . . ? B3' B8' H8' 143(2) . . ? B9' B8' H8' 111(2) . . ? B7' B8' H8' 98(2) . . ? P20 B8' H8' 105(2) . . ? B4 B8 B3 59.39(17) . . ? B4 B8 B7 106.8(2) . . ? B3 B8 B7 58.63(16) . . ? B4 B8 Pd9 66.03(14) . . ? B3 B8 Pd9 117.91(18) . . ? B7 B8 Pd9 117.61(17) . . ? B4 B8 H8 127.5(16) . . ? B3 B8 H8 118.6(16) . . ? B7 B8 H8 113.9(16) . . ? Pd9 B8 H8 117.1(16) . . ? B4 B8 H78 120.0(16) . . ? B3 B8 H78 99.0(16) . . ? B7 B8 H78 44.4(16) . . ? Pd9 B8 H78 83.7(16) . . ? H8 B8 H78 112(2) . . ? B3' B9' B8' 58.1(2) . . ? B3' B9' B1' 58.72(19) . . ? B8' B9' B1' 108.2(2) . . ? B3' B9' Pd6 113.1(2) . . ? B8' B9' Pd6 119.01(19) . . ? B1' B9' Pd6 62.92(14) . . ? B3' B9' H9' 117.8(17) . . ? B8' B9' H9' 116.0(17) . . ? B1' B9' H9' 121.1(17) . . ? Pd6 B9' H9' 118.5(17) . . ? B3' B9' H9" 133.8(18) . . ? B8' B9' H9" 92.3(18) . . ? B1' B9' H9" 108.3(18) . . ? Pd6 B9' H9" 47.7(18) . . ? H9' B9' H9" 107(2) . . ? B10 Pd9 B4 46.39(11) . . ? B10 Pd9 B8 83.09(11) . . ? B4 Pd9 B8 46.52(11) . . ? B10 Pd9 P38 170.51(8) . . ? B4 Pd9 P38 129.63(8) . . ? B8 Pd9 P38 89.26(8) . . ? B10 Pd9 P29 91.86(8) . . ? B4 Pd9 P29 126.16(8) . . ? B8 Pd9 P29 172.42(8) . . ? P38 Pd9 P29 96.29(3) . . ? B4 B10 B1 60.07(17) . . ? B4 B10 B5 104.4(2) . . ? B1 B10 B5 58.87(16) . . ? B4 B10 Pd9 66.93(14) . . ? B1 B10 Pd9 119.23(18) . . ? B5 B10 Pd9 112.71(17) . . ? B4 B10 H51 118.3(13) . . ? B1 B10 H51 98.4(13) . . ? B5 B10 H51 42.2(12) . . ? Pd9 B10 H51 81.6(13) . . ? B4 B10 H10 128.5(14) . . ? B1 B10 H10 118.1(14) . . ? B5 B10 H10 117.2(14) . . ? Pd9 B10 H10 117.2(14) . . ? H51 B10 H10 112.9(19) . . ? C13 P11 C12 105.55(15) . . ? C13 P11 C14 106.64(13) . . ? C12 P11 C14 107.17(13) . . ? C13 P11 B5 113.65(14) . . ? C12 P11 B5 108.09(13) . . ? C14 P11 B5 115.14(12) . . ? P11 C12 H12G 109.5 . . ? P11 C12 H12H 109.5 . . ? H12G C12 H12H 109.5 . . ? P11 C12 H12I 109.5 . . ? H12G C12 H12I 109.5 . . ? H12H C12 H12I 109.5 . . ? P11 C13 H13G 109.5 . . ? P11 C13 H13H 109.5 . . ? H13G C13 H13H 109.5 . . ? P11 C13 H13I 109.5 . . ? H13G C13 H13I 109.5 . . ? H13H C13 H13I 109.5 . . ? C15 C14 C19 119.5(2) . . ? C15 C14 P11 119.9(2) . . ? C19 C14 P11 120.6(2) . . ? C14 C15 C16 120.2(3) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C17 C16 C15 119.7(3) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C18 C17 C16 120.3(3) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C17 C18 C19 120.4(3) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C18 C19 C14 119.9(3) . . ? C18 C19 H19 120.0 . . ? C14 C19 H19 120.0 . . ? C22 P20 C23 106.35(16) . . ? C22 P20 C21 104.0(2) . . ? C23 P20 C21 105.9(2) . . ? C22 P20 B8' 115.97(18) . . ? C23 P20 B8' 115.24(16) . . ? C21 P20 B8' 108.33(17) . . ? P20 C21 H21D 109.5 . . ? P20 C21 H21E 109.5 . . ? H21D C21 H21E 109.5 . . ? P20 C21 H21F 109.5 . . ? H21D C21 H21F 109.5 . . ? H21E C21 H21F 109.5 . . ? P20 C22 H22D 109.5 . . ? P20 C22 H22E 109.5 . . ? H22D C22 H22E 109.5 . . ? P20 C22 H22F 109.5 . . ? H22D C22 H22F 109.5 . . ? H22E C22 H22F 109.5 . . ? C28 C23 C24 118.7(4) . . ? C28 C23 P20 122.5(3) . . ? C24 C23 P20 118.8(3) . . ? C23 C24 C25 119.4(5) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C26 C25 C24 121.1(5) . . ? C26 C25 H25 119.5 . . ? C24 C25 H25 119.5 . . ? C27 C26 C25 119.5(5) . . ? C27 C26 H26 120.3 . . ? C25 C26 H26 120.3 . . ? C26 C27 C28 120.0(5) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C23 C28 C27 121.2(4) . . ? C23 C28 H28 119.4 . . ? C27 C28 H28 119.4 . . ? C30 P29 C31 100.33(15) . . ? C30 P29 C32 102.29(16) . . ? C31 P29 C32 104.88(14) . . ? C30 P29 Pd9 119.90(11) . . ? C31 P29 Pd9 111.52(11) . . ? C32 P29 Pd9 115.84(10) . . ? P29 C30 H30G 109.5 . . ? P29 C30 H30H 109.5 . . ? H30G C30 H30H 109.5 . . ? P29 C30 H30I 109.5 . . ? H30G C30 H30I 109.5 . . ? H30H C30 H30I 109.5 . . ? P29 C31 H31G 109.5 . . ? P29 C31 H31H 109.5 . . ? H31G C31 H31H 109.5 . . ? P29 C31 H31I 109.5 . . ? H31G C31 H31I 109.5 . . ? H31H C31 H31I 109.5 . . ? C33 C32 C37 118.6(3) . . ? C33 C32 P29 118.8(2) . . ? C37 C32 P29 122.6(3) . . ? C32 C33 C34 120.7(3) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C35 C34 C33 119.5(4) . . ? C35 C34 H34 120.3 . . ? C33 C34 H34 120.3 . . ? C36 C35 C34 120.3(3) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C37 120.1(3) . . ? C35 C36 H36 120.0 . . ? C37 C36 H36 120.0 . . ? C36 C37 C32 120.8(3) . . ? C36 C37 H37 119.6 . . ? C32 C37 H37 119.6 . . ? C41 P38 C39 103.43(13) . . ? C41 P38 C40 104.61(13) . . ? C39 P38 C40 99.50(14) . . ? C41 P38 Pd9 109.99(9) . . ? C39 P38 Pd9 118.50(10) . . ? C40 P38 Pd9 118.88(10) . . ? P38 C39 H39J 109.5 . . ? P38 C39 H39K 109.5 . . ? H39J C39 H39K 109.5 . . ? P38 C39 H39L 109.5 . . ? H39J C39 H39L 109.5 . . ? H39K C39 H39L 109.5 . . ? P38 C40 H40G 109.5 . . ? P38 C40 H40H 109.5 . . ? H40G C40 H40H 109.5 . . ? P38 C40 H40I 109.5 . . ? H40G C40 H40I 109.5 . . ? H40H C40 H40I 109.5 . . ? C42 C41 C46 119.0(3) . . ? C42 C41 P38 122.9(2) . . ? C46 C41 P38 118.1(2) . . ? C41 C42 C43 120.5(3) . . ? C41 C42 H42 119.8 . . ? C43 C42 H42 119.8 . . ? C44 C43 C42 119.7(3) . . ? C44 C43 H43 120.1 . . ? C42 C43 H43 120.1 . . ? C45 C44 C43 120.4(3) . . ? C45 C44 H44 119.8 . . ? C43 C44 H44 119.8 . . ? C44 C45 C46 120.2(3) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C45 C46 C41 120.2(3) . . ? C45 C46 H46 119.9 . . ? C41 C46 H46 119.9 . . ? _diffrn_measured_fraction_theta_max 0.881 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.472 _refine_diff_density_min -1.109 _refine_diff_density_rms 0.090 data_ejm20 _database_code_depnum_ccdc_archive 'CCDC 198685' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H62 B16 P4 Pt2' _chemical_formula_weight 1133.84 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -2.2250 8.0570 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/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 25.3975(11) _cell_length_b 10.2760(5) _cell_length_c 18.4033(8) _cell_angle_alpha 90.00 _cell_angle_beta 106.0630(10) _cell_angle_gamma 90.00 _cell_volume 4615.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.632 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2200 _exptl_absorpt_coefficient_mu 6.218 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1899 _exptl_absorpt_correction_T_max 0.8857 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.68900 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Siemens SMART CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29614 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0416 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 29.12 _reflns_number_total 12009 _reflns_number_gt 10418 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SAINT' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'SHELXTL and WC' _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^)+(0.0262P)^2^+17.2972P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12009 _refine_ls_number_parameters 568 _refine_ls_number_restraints 350 _refine_ls_R_factor_all 0.0507 _refine_ls_R_factor_gt 0.0348 _refine_ls_wR_factor_ref 0.0768 _refine_ls_wR_factor_gt 0.0739 _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_restrained_S_all 1.109 _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 B1 B 0.22488(19) -1.0667(5) 0.7347(2) 0.0172(8) Uani 1 1 d . . . H1 H 0.2229 -1.0696 0.6732 0.021 Uiso 1 1 calc R . . B2 B 0.27115(19) -0.9614(5) 0.7952(2) 0.0158(8) Uani 1 1 d . . . H2 H 0.2970 -0.8953 0.7708 0.019 Uiso 1 1 calc R . . B3 B 0.2011(2) -0.9298(5) 0.7762(3) 0.0177(9) Uani 1 1 d . . . H3 H 0.1816 -0.8443 0.7413 0.021 Uiso 1 1 calc R . . B4 B 0.16592(19) -1.0799(5) 0.7694(2) 0.0168(8) Uani 1 1 d . . . H4 H 0.1243 -1.0896 0.7284 0.020 Uiso 1 1 calc R . . B5 B 0.28206(18) -1.1428(4) 0.8015(2) 0.0145(8) Uani 1 1 d . . . H510 H 0.247(2) -1.194(5) 0.845(3) 0.026(14) Uiso 1 1 d . . . Pt6 Pt 0.320682(6) -1.028963(14) 0.907194(8) 0.01237(4) Uani 1 1 d . . . B7 B 0.24468(19) -0.9028(4) 0.8689(2) 0.0160(8) Uani 1 1 d . . . H7 H 0.2514 -0.8259 0.9137 0.019 Uiso 1 1 calc R . . H78 H 0.222(2) -0.979(5) 0.908(3) 0.013(11) Uiso 1 1 d . . . B8 B 0.1760(2) -0.9816(5) 0.8536(3) 0.0176(9) Uani 1 1 d . . . H8 H 0.1537 -0.9394 0.8929 0.021 Uiso 1 1 calc R . . Pt9 Pt 0.168247(6) -1.194605(15) 0.871293(8) 0.01422(4) Uani 1 1 d . A . B10 B 0.2119(2) -1.2113(5) 0.7817(2) 0.0169(9) Uani 1 1 d . . . H10 H 0.2123 -1.3189 0.7722 0.020 Uiso 1 1 calc R . . B1' B 0.3958(2) -1.1630(5) 0.9270(3) 0.0181(9) Uani 1 1 d . . . H1' H 0.4353 -1.1115 0.9537 0.022 Uiso 1 1 calc R . . B2' B 0.35881(18) -1.1345(4) 0.8285(2) 0.0134(8) Uani 1 1 d . . . B3' B 0.3884(2) -1.2858(5) 0.8548(3) 0.0187(9) Uani 1 1 d . . . H3' H 0.4245 -1.3207 0.8365 0.022 Uiso 1 1 calc R . . B4' B 0.3854(2) -1.3321(5) 0.9469(3) 0.0203(9) Uani 1 1 d . . . H4' H 0.4183 -1.3952 0.9831 0.024 Uiso 1 1 calc R . . B7' B 0.3264(2) -1.2713(5) 0.7860(3) 0.0176(9) Uani 1 1 d . . . H7' H 0.3087 -1.3107 0.7276 0.021 Uiso 1 1 calc R . . B8' B 0.3346(2) -1.3915(5) 0.8618(3) 0.0186(9) Uani 1 1 d . . . H8' H 0.3117 -1.4812 0.8367 0.022 Uiso 1 1 calc R . . H81' H 0.298(2) -1.358(6) 0.882(3) 0.028(14) Uiso 1 1 d . . . B10' B 0.3547(2) -1.2066(5) 0.9858(3) 0.0199(9) Uani 1 1 d . . . H10' H 0.3513 -1.1782 1.0430 0.024 Uiso 1 1 calc R . . H01' H 0.300(3) -1.240(7) 0.955(4) 0.06(2) Uiso 1 1 d . . . B11' B 0.3195(2) -1.3537(5) 0.9523(3) 0.0223(10) Uani 1 1 d . . . H11' H 0.299(2) -1.447(5) 0.969(3) 0.027 Uiso 1 1 d . . . P2 P 0.14886(5) -1.15630(12) 0.98415(6) 0.0234(2) Uani 1 1 d D . . C211 C 0.0871(2) -1.2270(5) 0.9985(3) 0.0312(11) Uani 1 1 d D . . C212 C 0.0387(2) -1.2098(7) 0.9432(3) 0.0532(18) Uani 1 1 d D . . H212 H 0.0387 -1.1653 0.8980 0.064 Uiso 1 1 calc R . . C213 C -0.0099(3) -1.2565(8) 0.9527(4) 0.061(2) Uani 1 1 d D . . H213 H -0.0433 -1.2428 0.9145 0.073 Uiso 1 1 calc R . . C214 C -0.0101(3) -1.3220(8) 1.0166(4) 0.066(2) Uani 1 1 d D . . H214 H -0.0436 -1.3538 1.0230 0.079 Uiso 1 1 calc R . . C215 C 0.0379(3) -1.3426(11) 1.0719(5) 0.088(3) Uani 1 1 d D . . H215 H 0.0377 -1.3898 1.1162 0.106 Uiso 1 1 calc R . . C216 C 0.0864(3) -1.2948(8) 1.0633(4) 0.059(2) Uani 1 1 d D . . H216 H 0.1196 -1.3083 1.1019 0.071 Uiso 1 1 calc R . . C21 C 0.2053(2) -1.2138(6) 1.0612(3) 0.0369(12) Uani 1 1 d . . . H21A H 0.1988 -1.1897 1.1095 0.055 Uiso 1 1 calc R . . H21B H 0.2395 -1.1742 1.0574 0.055 Uiso 1 1 calc R . . H21C H 0.2079 -1.3087 1.0582 0.055 Uiso 1 1 calc R . . C22 C 0.1415(3) -0.9895(5) 1.0126(3) 0.0356(12) Uani 1 1 d . . . H22A H 0.1097 -0.9494 0.9767 0.053 Uiso 1 1 calc R . . H22B H 0.1746 -0.9402 1.0131 0.053 Uiso 1 1 calc R . . H22C H 0.1361 -0.9888 1.0633 0.053 Uiso 1 1 calc R . . P3 P 0.34901(4) -0.88239(10) 1.00341(5) 0.01573(19) Uani 1 1 d D . . C311 C 0.30562(16) -0.8589(4) 1.06582(19) 0.0168(7) Uani 1 1 d D . . C312 C 0.27236(18) -0.7498(4) 1.0611(2) 0.0205(8) Uani 1 1 d D . . H312 H 0.2714 -0.6858 1.0235 0.025 Uiso 1 1 calc R . . C313 C 0.2405(2) -0.7338(4) 1.1109(2) 0.0239(9) Uani 1 1 d D . . H313 H 0.2184 -0.6584 1.1080 0.029 Uiso 1 1 calc R . . C314 C 0.2412(2) -0.8285(4) 1.1652(2) 0.0250(9) Uani 1 1 d D . . H314 H 0.2194 -0.8179 1.1993 0.030 Uiso 1 1 calc R . . C315 C 0.2735(2) -0.9377(4) 1.1697(2) 0.0237(9) Uani 1 1 d D . . H315 H 0.2740 -1.0022 1.2068 0.028 Uiso 1 1 calc R . . C316 C 0.30523(19) -0.9535(4) 1.1201(2) 0.0203(8) Uani 1 1 d D . . H316 H 0.3270 -1.0296 1.1231 0.024 Uiso 1 1 calc R . . C31 C 0.41594(19) -0.9125(5) 1.0687(2) 0.0247(9) Uani 1 1 d . . . H31A H 0.4236 -0.8463 1.1086 0.037 Uiso 1 1 calc R . . H31B H 0.4440 -0.9086 1.0414 0.037 Uiso 1 1 calc R . . H31C H 0.4163 -0.9989 1.0914 0.037 Uiso 1 1 calc R . . C32 C 0.3588(2) -0.7223(4) 0.9680(3) 0.0229(9) Uani 1 1 d . . . H32A H 0.3241 -0.6918 0.9339 0.034 Uiso 1 1 calc R . . H32B H 0.3867 -0.7268 0.9405 0.034 Uiso 1 1 calc R . . H32C H 0.3707 -0.6617 1.0105 0.034 Uiso 1 1 calc R . . P4 P 0.39212(5) -1.03177(11) 0.76626(6) 0.0171(2) Uani 1 1 d D . . C411 C 0.41616(16) -0.8720(4) 0.8006(2) 0.0183(8) Uani 1 1 d D . . C412 C 0.39364(18) -0.7578(4) 0.7642(2) 0.0208(8) Uani 1 1 d D . . H412 H 0.3642 -0.7623 0.7193 0.025 Uiso 1 1 calc R . . C413 C 0.41388(19) -0.6381(5) 0.7930(2) 0.0243(9) Uani 1 1 d D . . H413 H 0.3982 -0.5608 0.7678 0.029 Uiso 1 1 calc R . . C414 C 0.45673(18) -0.6301(5) 0.8581(2) 0.0250(9) Uani 1 1 d D . . H414 H 0.4702 -0.5476 0.8780 0.030 Uiso 1 1 calc R . . C415 C 0.48005(19) -0.7431(4) 0.8944(3) 0.0260(9) Uani 1 1 d D . . H415 H 0.5102 -0.7380 0.9384 0.031 Uiso 1 1 calc R . . C416 C 0.45954(19) -0.8629(5) 0.8664(2) 0.0256(9) Uani 1 1 d D . . H416 H 0.4750 -0.9399 0.8922 0.031 Uiso 1 1 calc R . . C41 C 0.4535(2) -1.1143(5) 0.7591(3) 0.0314(11) Uani 1 1 d . . . H41A H 0.4733 -1.0583 0.7325 0.047 Uiso 1 1 calc R . . H41B H 0.4434 -1.1957 0.7309 0.047 Uiso 1 1 calc R . . H41C H 0.4769 -1.1337 0.8099 0.047 Uiso 1 1 calc R . . C42 C 0.3511(2) -1.0179(5) 0.6694(2) 0.0262(10) Uani 1 1 d . . . H42A H 0.3170 -0.9716 0.6677 0.039 Uiso 1 1 calc R . . H42B H 0.3424 -1.1050 0.6477 0.039 Uiso 1 1 calc R . . H42C H 0.3715 -0.9695 0.6402 0.039 Uiso 1 1 calc R . . P1 P 0.15245(5) -1.41711(11) 0.86654(6) 0.0192(2) Uani 1 1 d D . . C111 C 0.0823(4) -1.4479(10) 0.8113(5) 0.021(3) Uani 0.50 1 d PDU A 1 C112 C 0.0513(4) -1.3456(10) 0.7709(6) 0.037(2) Uani 0.50 1 d PDU A 1 H112 H 0.0673 -1.2618 0.7723 0.045 Uiso 0.50 1 calc PR A 1 C113 C -0.0022(4) -1.3646(12) 0.7290(7) 0.047(3) Uani 0.50 1 d PDU A 1 H113 H -0.0230 -1.2936 0.7028 0.057 Uiso 0.50 1 calc PR A 1 C114 C -0.0257(4) -1.4859(11) 0.7249(6) 0.041(3) Uani 0.50 1 d PDU A 1 H114 H -0.0622 -1.4998 0.6950 0.050 Uiso 0.50 1 calc PR A 1 C115 C 0.0046(4) -1.5874(11) 0.7651(6) 0.043(3) Uani 0.50 1 d PDU A 1 H115 H -0.0115 -1.6711 0.7636 0.052 Uiso 0.50 1 calc PR A 1 C116 C 0.0577(4) -1.5682(9) 0.8070(6) 0.033(2) Uani 0.50 1 d PDU A 1 H116 H 0.0781 -1.6394 0.8336 0.040 Uiso 0.50 1 calc PR A 1 C11A C 0.0855(4) -1.4317(8) 0.7982(6) 0.029(3) Uani 0.50 1 d PDU A 2 C11B C 0.0812(4) -1.4276(11) 0.7212(5) 0.039(2) Uani 0.50 1 d PDU A 2 H11D H 0.1135 -1.4202 0.7049 0.047 Uiso 0.50 1 calc PR A 2 C11C C 0.0308(5) -1.4341(15) 0.6682(6) 0.055(3) Uani 0.50 1 d PDU A 2 H11E H 0.0284 -1.4282 0.6158 0.065 Uiso 0.50 1 calc PR A 2 C11D C -0.0157(5) -1.4491(14) 0.6914(8) 0.056(3) Uani 0.50 1 d PDU A 2 H11F H -0.0503 -1.4556 0.6547 0.068 Uiso 0.50 1 calc PR A 2 C11E C -0.0128(5) -1.4548(15) 0.7672(8) 0.060(4) Uani 0.50 1 d PDU A 2 H11G H -0.0452 -1.4635 0.7830 0.072 Uiso 0.50 1 calc PR A 2 C11F C 0.0378(4) -1.4478(12) 0.8200(7) 0.042(3) Uani 0.50 1 d PDU A 2 H11H H 0.0400 -1.4542 0.8722 0.051 Uiso 0.50 1 calc PR A 2 C11 C 0.1536(3) -1.5077(5) 0.9523(3) 0.0403(13) Uani 1 1 d . A . H11A H 0.1309 -1.4628 0.9797 0.060 Uiso 1 1 calc R . . H11B H 0.1913 -1.5135 0.9846 0.060 Uiso 1 1 calc R . . H11C H 0.1392 -1.5956 0.9387 0.060 Uiso 1 1 calc R . . C12 C 0.1925(2) -1.5292(5) 0.8265(3) 0.0332(11) Uani 1 1 d . A . H12A H 0.1759 -1.6159 0.8221 0.050 Uiso 1 1 calc R . . H12B H 0.2300 -1.5335 0.8596 0.050 Uiso 1 1 calc R . . H12C H 0.1931 -1.4984 0.7764 0.050 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.017(2) 0.018(2) 0.0159(18) 0.0025(16) 0.0024(16) 0.0003(17) B2 0.016(2) 0.016(2) 0.0150(18) 0.0014(15) 0.0032(16) 0.0023(16) B3 0.018(2) 0.016(2) 0.0185(19) 0.0037(16) 0.0034(17) 0.0015(17) B4 0.018(2) 0.018(2) 0.0146(18) 0.0024(16) 0.0036(16) 0.0012(17) B5 0.016(2) 0.013(2) 0.0144(17) 0.0010(15) 0.0046(15) -0.0005(16) Pt6 0.01559(8) 0.01068(7) 0.01064(6) -0.00011(5) 0.00330(5) 0.00136(5) B7 0.021(2) 0.010(2) 0.0173(18) -0.0013(15) 0.0061(17) 0.0002(16) B8 0.018(2) 0.017(2) 0.0184(19) 0.0007(16) 0.0052(17) -0.0009(17) Pt9 0.01614(8) 0.01387(8) 0.01303(7) 0.00173(5) 0.00468(5) -0.00125(5) B10 0.020(2) 0.019(2) 0.0119(17) 0.0034(15) 0.0049(16) -0.0005(17) B1' 0.021(2) 0.014(2) 0.019(2) 0.0012(16) 0.0037(17) 0.0028(17) B2' 0.018(2) 0.015(2) 0.0082(16) 0.0000(14) 0.0050(15) 0.0027(16) B3' 0.021(2) 0.013(2) 0.022(2) -0.0006(16) 0.0060(18) 0.0011(17) B4' 0.029(3) 0.012(2) 0.020(2) 0.0014(16) 0.0064(19) -0.0009(18) B7' 0.021(2) 0.016(2) 0.0175(19) -0.0008(16) 0.0068(17) -0.0008(17) B8' 0.020(2) 0.015(2) 0.022(2) 0.0013(16) 0.0082(18) -0.0003(17) B10' 0.026(3) 0.015(2) 0.017(2) -0.0002(16) 0.0034(18) 0.0028(18) B11' 0.030(3) 0.024(3) 0.0136(19) 0.0008(17) 0.0075(18) 0.000(2) P2 0.0325(6) 0.0239(6) 0.0162(5) -0.0006(4) 0.0108(4) -0.0052(5) C211 0.035(3) 0.033(3) 0.032(2) -0.003(2) 0.021(2) -0.005(2) C212 0.042(4) 0.078(5) 0.040(3) 0.012(3) 0.012(3) -0.016(3) C213 0.038(4) 0.084(6) 0.060(4) 0.006(4) 0.012(3) -0.012(4) C214 0.056(5) 0.083(6) 0.074(5) -0.004(4) 0.043(4) -0.024(4) C215 0.061(5) 0.145(9) 0.068(5) 0.046(6) 0.032(4) -0.025(6) C216 0.052(4) 0.086(6) 0.046(3) 0.021(3) 0.024(3) -0.013(4) C21 0.046(3) 0.040(3) 0.021(2) 0.004(2) 0.003(2) -0.007(2) C22 0.058(4) 0.030(3) 0.026(2) -0.0090(19) 0.024(2) -0.007(2) P3 0.0187(5) 0.0139(5) 0.0142(4) -0.0020(3) 0.0038(4) 0.0005(4) C311 0.023(2) 0.0149(19) 0.0120(15) -0.0037(14) 0.0044(14) -0.0005(16) C312 0.028(2) 0.017(2) 0.0162(17) 0.0000(15) 0.0061(16) 0.0019(17) C313 0.032(3) 0.017(2) 0.025(2) -0.0035(16) 0.0126(18) 0.0049(18) C314 0.035(3) 0.024(2) 0.0197(19) -0.0058(16) 0.0130(18) 0.0003(19) C315 0.034(3) 0.019(2) 0.0183(18) 0.0024(15) 0.0090(18) 0.0015(18) C316 0.028(2) 0.016(2) 0.0169(17) 0.0005(14) 0.0047(16) 0.0027(16) C31 0.021(2) 0.028(2) 0.0216(19) -0.0070(17) -0.0011(16) 0.0017(18) C32 0.030(2) 0.014(2) 0.026(2) 0.0003(15) 0.0107(18) -0.0039(17) P4 0.0197(5) 0.0167(5) 0.0170(4) 0.0010(4) 0.0086(4) 0.0011(4) C411 0.018(2) 0.020(2) 0.0181(17) 0.0014(15) 0.0068(15) -0.0005(16) C412 0.022(2) 0.019(2) 0.0220(19) 0.0041(16) 0.0078(16) -0.0001(17) C413 0.029(2) 0.019(2) 0.028(2) 0.0039(17) 0.0132(18) 0.0017(18) C414 0.023(2) 0.023(2) 0.031(2) -0.0028(18) 0.0110(18) -0.0043(18) C415 0.024(2) 0.023(2) 0.027(2) 0.0036(18) 0.0003(18) -0.0060(19) C416 0.025(2) 0.023(2) 0.027(2) 0.0044(18) 0.0053(18) 0.0007(19) C41 0.032(3) 0.030(3) 0.041(3) 0.001(2) 0.023(2) 0.007(2) C42 0.035(3) 0.029(2) 0.0148(18) 0.0008(16) 0.0081(18) -0.002(2) P1 0.0212(5) 0.0154(5) 0.0210(5) 0.0026(4) 0.0060(4) -0.0018(4) C111 0.021(5) 0.015(5) 0.026(5) 0.006(4) 0.004(4) -0.003(4) C112 0.028(5) 0.028(5) 0.048(6) 0.012(4) -0.003(4) -0.004(4) C113 0.029(5) 0.052(7) 0.054(7) 0.016(6) -0.001(5) 0.003(5) C114 0.024(6) 0.080(9) 0.016(4) 0.002(5) -0.002(4) -0.017(5) C115 0.034(6) 0.041(6) 0.051(7) -0.004(5) 0.005(5) -0.025(5) C116 0.030(5) 0.031(5) 0.035(5) 0.004(4) 0.004(4) -0.012(4) C11A 0.026(5) 0.020(6) 0.036(5) 0.003(5) 0.003(4) -0.013(5) C11B 0.030(5) 0.044(7) 0.038(5) -0.003(5) 0.001(4) -0.005(5) C11C 0.046(7) 0.066(9) 0.038(6) 0.000(6) -0.011(4) -0.008(7) C11D 0.032(6) 0.040(8) 0.084(8) -0.012(8) -0.006(6) -0.002(6) C11E 0.023(5) 0.058(9) 0.098(9) 0.015(9) 0.015(6) -0.002(6) C11F 0.032(6) 0.038(7) 0.060(6) -0.006(5) 0.019(5) -0.002(5) C11 0.064(4) 0.024(3) 0.037(3) 0.009(2) 0.020(3) -0.002(3) C12 0.032(3) 0.017(2) 0.056(3) -0.004(2) 0.019(2) -0.0008(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 B2 1.751(7) . ? B1 B3 1.783(7) . ? B1 B4 1.788(6) . ? B1 B10 1.795(6) . ? B1 B5 1.801(6) . ? B1 H1 1.1200 . ? B2 B3 1.746(7) . ? B2 B7 1.779(6) . ? B2 B5 1.883(7) . ? B2 Pt6 2.209(4) . ? B2 H2 1.1200 . ? B3 B4 1.770(7) . ? B3 B7 1.781(7) . ? B3 B8 1.796(6) . ? B3 H3 1.1200 . ? B4 B10 1.758(7) . ? B4 B8 1.809(7) . ? B4 Pt9 2.202(4) . ? B4 H4 1.1200 . ? B5 B7' 1.809(7) . ? B5 B10 1.856(7) . ? B5 B2' 1.875(6) . ? B5 Pt6 2.249(4) . ? B5 H510 1.44(5) . ? Pt6 B2' 2.234(4) . ? Pt6 B7 2.269(5) . ? Pt6 P3 2.2840(10) . ? Pt6 B1' 2.299(5) . ? Pt6 B10' 2.340(5) . ? B7 B8 1.873(7) . ? B7 H7 1.1200 . ? B7 H78 1.30(5) . ? B8 Pt9 2.230(5) . ? B8 H78 1.32(5) . ? B8 H8 1.1200 . ? Pt9 B10 2.234(4) . ? Pt9 P2 2.2971(10) . ? Pt9 P1 2.3189(12) . ? B10 H510 1.27(5) . ? B10 H10 1.1200 . ? B1' B10' 1.756(7) . ? B1' B3' 1.804(7) . ? B1' B4' 1.810(7) . ? B1' B2' 1.820(6) . ? B1' H1' 1.1200 . ? B2' B7' 1.705(7) . ? B2' B3' 1.735(7) . ? B2' P4 1.918(4) . ? B3' B7' 1.731(7) . ? B3' B8' 1.777(7) . ? B3' B4' 1.782(7) . ? B3' H3' 1.1200 . ? B4' B11' 1.718(7) . ? B4' B10' 1.758(7) . ? B4' B8' 1.835(7) . ? B4' H4' 1.1200 . ? B7' B8' 1.832(7) . ? B7' H7' 1.1200 . ? B8' B11' 1.850(6) . ? B8' H8' 1.1200 . ? B8' H81' 1.15(5) . ? B10' B11' 1.777(7) . ? B10' H10' 1.1200 . ? B10' H01' 1.39(7) . ? B11' H81' 1.27(5) . ? B11' H01' 1.27(7) . ? B11' H11' 1.18(5) . ? P2 C21 1.813(6) . ? P2 C211 1.813(5) . ? P2 C22 1.817(5) . ? C211 C212 1.372(7) . ? C211 C216 1.385(7) . ? C212 C213 1.381(7) . ? C212 H212 0.9500 . ? C213 C214 1.355(8) . ? C213 H213 0.9500 . ? C214 C215 1.371(9) . ? C214 H214 0.9500 . ? C215 C216 1.376(8) . ? C215 H215 0.9500 . ? C216 H216 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? P3 C32 1.811(4) . ? P3 C311 1.814(4) . ? P3 C31 1.816(5) . ? C311 C312 1.392(5) . ? C311 C316 1.397(5) . ? C312 C313 1.390(5) . ? C312 H312 0.9500 . ? C313 C314 1.392(6) . ? C313 H313 0.9500 . ? C314 C315 1.380(6) . ? C314 H314 0.9500 . ? C315 C316 1.382(5) . ? C315 H315 0.9500 . ? C316 H316 0.9500 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? P4 C411 1.804(4) . ? P4 C42 1.804(5) . ? P4 C41 1.811(5) . ? C411 C412 1.394(5) . ? C411 C416 1.397(6) . ? C412 C413 1.381(6) . ? C412 H412 0.9500 . ? C413 C414 1.380(6) . ? C413 H413 0.9500 . ? C414 C415 1.388(6) . ? C414 H414 0.9500 . ? C415 C416 1.379(6) . ? C415 H415 0.9500 . ? C416 H416 0.9500 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? P1 C111 1.818(9) . ? P1 C12 1.821(5) . ? P1 C11 1.826(5) . ? P1 C11A 1.820(9) . ? C111 C116 1.376(11) . ? C111 C112 1.399(11) . ? C112 C113 1.377(11) . ? C112 H112 0.9500 . ? C113 C114 1.375(11) . ? C113 H113 0.9500 . ? C114 C115 1.382(11) . ? C114 H114 0.9500 . ? C115 C116 1.371(10) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C11A C11F 1.386(11) . ? C11A C11B 1.392(11) . ? C11B C11C 1.380(11) . ? C11B H11D 0.9500 . ? C11C C11D 1.371(12) . ? C11C H11E 0.9500 . ? C11D C11E 1.378(12) . ? C11D H11F 0.9500 . ? C11E C11F 1.383(12) . ? C11E H11G 0.9500 . ? C11F H11H 0.9500 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? 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 B2 B1 B3 59.2(3) . . ? B2 B1 B4 107.6(3) . . ? B3 B1 B4 59.4(3) . . ? B2 B1 B10 112.7(3) . . ? B3 B1 B10 108.5(3) . . ? B4 B1 B10 58.8(3) . . ? B2 B1 B5 64.0(3) . . ? B3 B1 B5 110.8(3) . . ? B4 B1 B5 108.7(3) . . ? B10 B1 B5 62.1(3) . . ? B2 B1 H1 119.6 . . ? B3 B1 H1 121.8 . . ? B4 B1 H1 123.4 . . ? B10 B1 H1 120.1 . . ? B5 B1 H1 118.8 . . ? B3 B2 B1 61.3(3) . . ? B3 B2 B7 60.7(3) . . ? B1 B2 B7 111.4(3) . . ? B3 B2 B5 108.7(3) . . ? B1 B2 B5 59.3(3) . . ? B7 B2 B5 111.6(3) . . ? B3 B2 Pt6 122.0(3) . . ? B1 B2 Pt6 120.5(3) . . ? B7 B2 Pt6 68.4(2) . . ? B5 B2 Pt6 66.11(19) . . ? B3 B2 H2 119.0 . . ? B1 B2 H2 119.0 . . ? B7 B2 H2 119.2 . . ? B5 B2 H2 122.1 . . ? Pt6 B2 H2 108.6 . . ? B2 B3 B4 108.6(3) . . ? B2 B3 B7 60.6(3) . . ? B4 B3 B7 111.8(3) . . ? B2 B3 B1 59.5(3) . . ? B4 B3 B1 60.4(3) . . ? B7 B3 B1 109.8(3) . . ? B2 B3 B8 110.6(3) . . ? B4 B3 B8 61.0(3) . . ? B7 B3 B8 63.2(3) . . ? B1 B3 B8 110.1(3) . . ? B2 B3 H3 121.6 . . ? B4 B3 H3 120.6 . . ? B7 B3 H3 119.1 . . ? B1 B3 H3 121.4 . . ? B8 B3 H3 119.4 . . ? B10 B4 B3 110.8(3) . . ? B10 B4 B1 60.8(3) . . ? B3 B4 B1 60.2(3) . . ? B10 B4 B8 112.8(3) . . ? B3 B4 B8 60.2(3) . . ? B1 B4 B8 109.2(3) . . ? B10 B4 Pt9 67.6(2) . . ? B3 B4 Pt9 120.8(3) . . ? B1 B4 Pt9 121.1(3) . . ? B8 B4 Pt9 66.7(2) . . ? B10 B4 H4 119.2 . . ? B3 B4 H4 119.3 . . ? B1 B4 H4 119.6 . . ? B8 B4 H4 120.7 . . ? Pt9 B4 H4 108.9 . . ? B1 B5 B7' 129.0(3) . . ? B1 B5 B10 58.8(2) . . ? B7' B5 B10 107.3(3) . . ? B1 B5 B2' 138.1(3) . . ? B7' B5 B2' 55.1(2) . . ? B10 B5 B2' 160.1(3) . . ? B1 B5 B2 56.7(2) . . ? B7' B5 B2 143.2(3) . . ? B10 B5 B2 104.3(3) . . ? B2' B5 B2 95.5(3) . . ? B1 B5 Pt6 116.2(3) . . ? B7' B5 Pt6 112.0(3) . . ? B10 B5 Pt6 122.2(2) . . ? B2' B5 Pt6 64.85(18) . . ? B2 B5 Pt6 63.92(19) . . ? B1 B5 H510 92(2) . . ? B7' B5 H510 109(2) . . ? B10 B5 H510 43(2) . . ? B2' B5 H510 128(2) . . ? B2 B5 H510 107(2) . . ? Pt6 B5 H510 84(2) . . ? B2 Pt6 B2' 77.56(16) . . ? B2 Pt6 B5 49.97(17) . . ? B2' Pt6 B5 49.46(16) . . ? B2 Pt6 B7 46.77(16) . . ? B2' Pt6 B7 124.09(15) . . ? B5 Pt6 B7 84.19(16) . . ? B2 Pt6 P3 119.48(12) . . ? B2' Pt6 P3 136.30(12) . . ? B5 Pt6 P3 169.09(12) . . ? B7 Pt6 P3 85.54(12) . . ? B2 Pt6 B1' 124.71(16) . . ? B2' Pt6 B1' 47.31(16) . . ? B5 Pt6 B1' 88.26(17) . . ? B7 Pt6 B1' 171.40(15) . . ? P3 Pt6 B1' 101.69(12) . . ? B2 Pt6 B10' 147.07(17) . . ? B2' Pt6 B10' 82.49(16) . . ? B5 Pt6 B10' 97.29(16) . . ? B7 Pt6 B10' 140.75(17) . . ? P3 Pt6 B10' 92.99(12) . . ? B1' Pt6 B10' 44.46(17) . . ? B2 B7 B3 58.8(3) . . ? B2 B7 B8 105.8(3) . . ? B3 B7 B8 58.8(3) . . ? B2 B7 Pt6 64.8(2) . . ? B3 B7 Pt6 117.3(3) . . ? B8 B7 Pt6 118.5(3) . . ? B2 B7 H7 141.9 . . ? B3 B7 H7 138.0 . . ? B8 B7 H7 111.2 . . ? Pt6 B7 H7 103.4 . . ? B2 B7 H78 123(2) . . ? B3 B7 H78 101(2) . . ? B8 B7 H78 45(2) . . ? Pt6 B7 H78 87(2) . . ? H7 B7 H78 90.9 . . ? B3 B8 B4 58.8(3) . . ? B3 B8 B7 58.0(2) . . ? B4 B8 B7 106.0(3) . . ? B3 B8 Pt9 118.1(3) . . ? B4 B8 Pt9 65.1(2) . . ? B7 B8 Pt9 121.2(3) . . ? B3 B8 H78 99(2) . . ? B4 B8 H78 123(2) . . ? B7 B8 H78 44(2) . . ? Pt9 B8 H78 90(2) . . ? B3 B8 H8 138.7 . . ? B4 B8 H8 142.4 . . ? B7 B8 H8 110.5 . . ? Pt9 B8 H8 101.8 . . ? H78 B8 H8 90.0 . . ? B4 Pt9 B8 48.18(17) . . ? B4 Pt9 B10 46.69(17) . . ? B8 Pt9 B10 83.46(17) . . ? B4 Pt9 P2 135.77(13) . . ? B8 Pt9 P2 90.75(12) . . ? B10 Pt9 P2 162.73(13) . . ? B4 Pt9 P1 122.13(13) . . ? B8 Pt9 P1 169.69(12) . . ? B10 Pt9 P1 90.72(13) . . ? P2 Pt9 P1 97.18(4) . . ? B4 B10 B1 60.4(3) . . ? B4 B10 B5 107.6(3) . . ? B1 B10 B5 59.1(2) . . ? B4 B10 Pt9 65.7(2) . . ? B1 B10 Pt9 119.1(3) . . ? B5 B10 Pt9 118.1(3) . . ? B4 B10 H510 107(2) . . ? B1 B10 H510 98(2) . . ? B5 B10 H510 51(2) . . ? Pt9 B10 H510 72(2) . . ? B4 B10 H10 140.5 . . ? B1 B10 H10 137.0 . . ? B5 B10 H10 110.9 . . ? Pt9 B10 H10 102.6 . . ? H510 B10 H10 104.3 . . ? B10' B1' B3' 108.4(3) . . ? B10' B1' B4' 59.1(3) . . ? B3' B1' B4' 59.1(3) . . ? B10' B1' B2' 115.1(3) . . ? B3' B1' B2' 57.2(2) . . ? B4' B1' B2' 107.0(3) . . ? B10' B1' Pt6 69.0(2) . . ? B3' B1' Pt6 112.9(3) . . ? B4' B1' Pt6 116.5(3) . . ? B2' B1' Pt6 64.5(2) . . ? B10' B1' H1' 117.6 . . ? B3' B1' H1' 123.5 . . ? B4' B1' H1' 121.8 . . ? B2' B1' H1' 120.9 . . ? Pt6 B1' H1' 113.0 . . ? B7' B2' B3' 60.4(3) . . ? B7' B2' B1' 112.0(3) . . ? B3' B2' B1' 60.9(3) . . ? B7' B2' B5 60.5(3) . . ? B3' B2' B5 111.8(3) . . ? B1' B2' B5 118.0(3) . . ? B7' B2' P4 114.6(2) . . ? B3' B2' P4 115.5(3) . . ? B1' B2' P4 119.4(3) . . ? B5 B2' P4 117.7(3) . . ? B7' B2' Pt6 117.2(3) . . ? B3' B2' Pt6 119.1(2) . . ? B1' B2' Pt6 68.23(19) . . ? B5 B2' Pt6 65.69(18) . . ? P4 B2' Pt6 117.5(2) . . ? B7' B3' B2' 58.9(3) . . ? B7' B3' B8' 62.9(3) . . ? B2' B3' B8' 106.6(3) . . ? B7' B3' B4' 116.7(4) . . ? B2' B3' B4' 112.1(3) . . ? B8' B3' B4' 62.1(3) . . ? B7' B3' B1' 111.5(3) . . ? B2' B3' B1' 61.8(3) . . ? B8' B3' B1' 107.4(3) . . ? B4' B3' B1' 60.6(3) . . ? B7' B3' H3' 117.5 . . ? B2' B3' H3' 122.0 . . ? B8' B3' H3' 122.4 . . ? B4' B3' H3' 117.0 . . ? B1' B3' H3' 121.2 . . ? B11' B4' B10' 61.5(3) . . ? B11' B4' B3' 112.8(4) . . ? B10' B4' B3' 109.3(3) . . ? B11' B4' B1' 109.5(4) . . ? B10' B4' B1' 58.9(3) . . ? B3' B4' B1' 60.3(3) . . ? B11' B4' B8' 62.6(3) . . ? B10' B4' B8' 107.7(4) . . ? B3' B4' B8' 58.8(3) . . ? B1' B4' B8' 104.7(3) . . ? B11' B4' H4' 118.0 . . ? B10' B4' H4' 121.6 . . ? B3' B4' H4' 120.0 . . ? B1' B4' H4' 123.3 . . ? B8' B4' H4' 123.2 . . ? B2' B7' B3' 60.7(3) . . ? B2' B7' B5 64.4(3) . . ? B3' B7' B5 115.3(3) . . ? B2' B7' B8' 105.5(3) . . ? B3' B7' B8' 59.8(3) . . ? B5 B7' B8' 108.5(3) . . ? B2' B7' H7' 138.8 . . ? B3' B7' H7' 135.5 . . ? B5 B7' H7' 108.2 . . ? B8' B7' H7' 114.7 . . ? B3' B8' B7' 57.3(3) . . ? B3' B8' B4' 59.1(3) . . ? B7' B8' B4' 109.3(3) . . ? B3' B8' B11' 107.0(3) . . ? B7' B8' B11' 122.4(3) . . ? B4' B8' B11' 55.6(3) . . ? B3' B8' H8' 142.6 . . ? B7' B8' H8' 107.7 . . ? B4' B8' H8' 142.0 . . ? B11' B8' H8' 109.4 . . ? B3' B8' H81' 124(3) . . ? B7' B8' H81' 96(3) . . ? B4' B8' H81' 94(3) . . ? B11' B8' H81' 42(3) . . ? H8' B8' H81' 90.1 . . ? B1' B10' B4' 62.0(3) . . ? B1' B10' B11' 109.3(3) . . ? B4' B10' B11' 58.1(3) . . ? B1' B10' Pt6 66.5(2) . . ? B4' B10' Pt6 116.8(3) . . ? B11' B10' Pt6 112.6(3) . . ? B1' B10' H10' 136.7 . . ? B4' B10' H10' 137.1 . . ? B11' B10' H10' 112.6 . . ? Pt6 B10' H10' 105.5 . . ? B1' B10' H01' 121(3) . . ? B4' B10' H01' 99(3) . . ? B11' B10' H01' 45(3) . . ? Pt6 B10' H01' 78(3) . . ? H10' B10' H01' 96.7 . . ? B4' B11' B10' 60.4(3) . . ? B4' B11' B8' 61.8(3) . . ? B10' B11' B8' 106.3(3) . . ? B4' B11' H81' 96(2) . . ? B10' B11' H81' 115(3) . . ? B8' B11' H81' 38(2) . . ? B4' B11' H01' 106(3) . . ? B10' B11' H01' 51(3) . . ? B8' B11' H01' 114(3) . . ? H81' B11' H01' 91(4) . . ? B4' B11' H11' 129(3) . . ? B10' B11' H11' 145(3) . . ? B8' B11' H11' 107(3) . . ? H81' B11' H11' 98(4) . . ? H01' B11' H11' 122(4) . . ? C21 P2 C211 106.5(2) . . ? C21 P2 C22 101.8(3) . . ? C211 P2 C22 100.0(2) . . ? C21 P2 Pt9 109.29(19) . . ? C211 P2 Pt9 118.25(15) . . ? C22 P2 Pt9 119.14(16) . . ? C212 C211 C216 118.8(5) . . ? C212 C211 P2 118.3(4) . . ? C216 C211 P2 122.9(4) . . ? C211 C212 C213 120.7(6) . . ? C211 C212 H212 119.6 . . ? C213 C212 H212 119.6 . . ? C214 C213 C212 119.9(6) . . ? C214 C213 H213 120.0 . . ? C212 C213 H213 120.0 . . ? C213 C214 C215 120.4(6) . . ? C213 C214 H214 119.8 . . ? C215 C214 H214 119.8 . . ? C214 C215 C216 120.0(6) . . ? C214 C215 H215 120.0 . . ? C216 C215 H215 120.0 . . ? C215 C216 C211 120.2(6) . . ? C215 C216 H216 119.9 . . ? C211 C216 H216 119.9 . . ? P2 C21 H21A 109.5 . . ? P2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? P2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? P2 C22 H22A 109.5 . . ? P2 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? P2 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C32 P3 C311 105.9(2) . . ? C32 P3 C31 101.3(2) . . ? C311 P3 C31 103.00(19) . . ? C32 P3 Pt6 111.42(15) . . ? C311 P3 Pt6 117.54(13) . . ? C31 P3 Pt6 115.91(15) . . ? C312 C311 C316 118.8(4) . . ? C312 C311 P3 122.1(3) . . ? C316 C311 P3 119.1(3) . . ? C313 C312 C311 120.5(4) . . ? C313 C312 H312 119.8 . . ? C311 C312 H312 119.8 . . ? C312 C313 C314 119.8(4) . . ? C312 C313 H313 120.1 . . ? C314 C313 H313 120.1 . . ? C315 C314 C313 120.0(4) . . ? C315 C314 H314 120.0 . . ? C313 C314 H314 120.0 . . ? C314 C315 C316 120.2(4) . . ? C314 C315 H315 119.9 . . ? C316 C315 H315 119.9 . . ? C315 C316 C311 120.7(4) . . ? C315 C316 H316 119.6 . . ? C311 C316 H316 119.6 . . ? P3 C31 H31A 109.5 . . ? P3 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? P3 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? P3 C32 H32A 109.5 . . ? P3 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? P3 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C411 P4 C42 108.7(2) . . ? C411 P4 C41 103.7(2) . . ? C42 P4 C41 103.8(2) . . ? C411 P4 B2' 117.01(18) . . ? C42 P4 B2' 113.8(2) . . ? C41 P4 B2' 108.4(2) . . ? C412 C411 C416 118.8(4) . . ? C412 C411 P4 123.0(3) . . ? C416 C411 P4 118.3(3) . . ? C413 C412 C411 120.4(4) . . ? C413 C412 H412 119.8 . . ? C411 C412 H412 119.8 . . ? C412 C413 C414 120.4(4) . . ? C412 C413 H413 119.8 . . ? C414 C413 H413 119.8 . . ? C413 C414 C415 119.8(4) . . ? C413 C414 H414 120.1 . . ? C415 C414 H414 120.1 . . ? C416 C415 C414 120.0(4) . . ? C416 C415 H415 120.0 . . ? C414 C415 H415 120.0 . . ? C415 C416 C411 120.6(4) . . ? C415 C416 H416 119.7 . . ? C411 C416 H416 119.7 . . ? P4 C41 H41A 109.5 . . ? P4 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? P4 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? P4 C42 H42A 109.5 . . ? P4 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? P4 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C111 P1 C12 103.6(3) . . ? C111 P1 C11 100.0(4) . . ? C12 P1 C11 98.6(3) . . ? C111 P1 C11A 10.1(5) . . ? C12 P1 C11A 100.8(4) . . ? C11 P1 C11A 110.1(4) . . ? C111 P1 Pt9 109.0(3) . . ? C12 P1 Pt9 121.91(17) . . ? C11 P1 Pt9 120.6(2) . . ? C11A P1 Pt9 103.1(3) . . ? C116 C111 C112 117.6(8) . . ? C116 C111 P1 123.2(8) . . ? C112 C111 P1 119.2(7) . . ? C113 C112 C111 121.0(9) . . ? C113 C112 H112 119.5 . . ? C111 C112 H112 119.5 . . ? C114 C113 C112 120.3(10) . . ? C114 C113 H113 119.8 . . ? C112 C113 H113 119.8 . . ? C113 C114 C115 119.1(9) . . ? C113 C114 H114 120.5 . . ? C115 C114 H114 120.5 . . ? C116 C115 C114 120.5(9) . . ? C116 C115 H115 119.7 . . ? C114 C115 H115 119.7 . . ? C115 C116 C111 121.5(9) . . ? C115 C116 H116 119.3 . . ? C111 C116 H116 119.3 . . ? C11F C11A C11B 118.0(9) . . ? C11F C11A P1 122.3(8) . . ? C11B C11A P1 119.7(8) . . ? C11C C11B C11A 120.9(9) . . ? C11C C11B H11D 119.5 . . ? C11A C11B H11D 119.5 . . ? C11D C11C C11B 119.7(10) . . ? C11D C11C H11E 120.1 . . ? C11B C11C H11E 120.1 . . ? C11C C11D C11E 120.7(11) . . ? C11C C11D H11F 119.6 . . ? C11E C11D H11F 119.6 . . ? C11D C11E C11F 119.2(10) . . ? C11D C11E H11G 120.4 . . ? C11F C11E H11G 120.4 . . ? C11A C11F C11E 121.4(10) . . ? C11A C11F H11H 119.3 . . ? C11E C11F H11H 119.3 . . ? P1 C11 H11A 109.5 . . ? P1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? P1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? P1 C12 H12A 109.5 . . ? P1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? P1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.882 _diffrn_reflns_theta_full 29.12 _diffrn_measured_fraction_theta_full 0.882 _refine_diff_density_max 2.472 _refine_diff_density_min -2.270 _refine_diff_density_rms 0.147