# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Zhong-Ning Chen' _publ_contact_author_address ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter, CAS Yangqiao Xilu 155 Fuzhou Fujian 350002 CHINA ; _publ_contact_author_email CZN@FJIRSM.AC.CN _publ_section_title ; Heterododecanuclear Pt6Ln6 (Ln = Nd, Yb) Arrays of 4-Ethynyl-2,2'-Bipyridine with Sensitized Near-Infrared Lanthanide Luminescence by Pt?Ln Energy Transfer ; loop_ _publ_author_name 'Zhong-Ning Chen.' 'En Ma.' 'Zai-Lai Xie.' 'Hai-Bing Xu.' 'Li-Yi Zhang.' # Attachment 'Crystal data-B703135A.CIF' data_compound_1 _database_code_depnum_ccdc_archive 'CCDC 634044' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H30 N6 Pt Si' _chemical_formula_weight 805.87 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.213(5) _cell_length_b 18.508(12) _cell_length_c 24.891(16) _cell_angle_alpha 90.00 _cell_angle_beta 94.735(9) _cell_angle_gamma 90.00 _cell_volume 3311(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prism _exptl_crystal_colour Orange _exptl_crystal_size_max 0.3000 _exptl_crystal_size_mid 0.1500 _exptl_crystal_size_min 0.1000 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1592 _exptl_absorpt_coefficient_mu 4.312 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.5180 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CCD _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21708 _diffrn_reflns_av_R_equivalents 0.0807 _diffrn_reflns_av_sigmaI/netI 0.1038 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 27.48 _reflns_number_total 7199 _reflns_number_gt 4672 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.4561P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7199 _refine_ls_number_parameters 424 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1162 _refine_ls_R_factor_gt 0.0747 _refine_ls_wR_factor_ref 0.1734 _refine_ls_wR_factor_gt 0.1502 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _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 Si Si 1.5802(5) 0.62876(16) 0.98311(14) 0.0575(9) Uani 1 1 d . . . Pt1 Pt 1.76197(5) 1.058525(19) 1.042482(16) 0.03934(15) Uani 1 1 d . . . N1 N 1.8164(12) 1.1178(4) 0.9756(3) 0.044(2) Uani 1 1 d . . . C1 C 1.7176(15) 0.9890(5) 1.0984(4) 0.044(2) Uani 1 1 d . . . N2 N 1.7448(12) 0.9806(4) 0.9844(3) 0.0394(19) Uani 1 1 d . . . C2 C 1.6879(15) 0.9365(5) 1.1264(4) 0.042(2) Uani 1 1 d . . . N3 N 1.5653(14) 0.7451(4) 1.1403(4) 0.053(2) Uani 1 1 d . . . C3 C 1.7898(15) 1.1388(5) 1.0936(4) 0.040(2) Uani 1 1 d . . . N4 N 1.5154(12) 0.6586(4) 1.2660(3) 0.046(2) Uani 1 1 d . . . C4 C 1.8124(15) 1.1947(5) 1.1180(4) 0.044(2) Uani 1 1 d . . . N5 N 2.0112(15) 1.3779(5) 1.1369(5) 0.066(3) Uani 1 1 d . . . N6 N 1.9666(13) 1.4942(5) 1.2504(4) 0.055(2) Uani 1 1 d . . . C13 C 1.6627(15) 0.8690(5) 1.1523(4) 0.046(3) Uani 1 1 d . . . C14 C 1.7033(17) 0.8551(6) 1.2062(5) 0.057(3) Uani 1 1 d . . . H14A H 1.7542 0.8915 1.2286 0.068 Uiso 1 1 calc R . . C15 C 1.6699(16) 0.7883(6) 1.2275(5) 0.054(3) Uani 1 1 d . . . H15A H 1.6957 0.7797 1.2642 0.065 Uiso 1 1 calc R . . C16 C 1.5975(15) 0.7341(5) 1.1937(4) 0.044(2) Uani 1 1 d . . . C17 C 1.5576(15) 0.6613(6) 1.2144(4) 0.045(2) Uani 1 1 d . . . C18 C 1.5625(15) 0.6007(6) 1.1825(5) 0.051(3) Uani 1 1 d . . . H18A H 1.5886 0.6050 1.1466 0.061 Uiso 1 1 calc R . . C19 C 1.5286(16) 0.5336(6) 1.2037(6) 0.060(3) Uani 1 1 d . . . H19A H 1.5353 0.4920 1.1831 0.072 Uiso 1 1 calc R . . C20 C 1.4837(17) 0.5300(6) 1.2574(6) 0.062(3) Uani 1 1 d . . . H20A H 1.4592 0.4859 1.2733 0.075 Uiso 1 1 calc R . . C21 C 1.4770(17) 0.5933(6) 1.2860(5) 0.057(3) Uani 1 1 d . . . H21A H 1.4438 0.5909 1.3213 0.068 Uiso 1 1 calc R . . C22 C 1.5885(17) 0.8119(5) 1.1217(4) 0.055(3) Uani 1 1 d . . . H22A H 1.5521 0.8207 1.0855 0.066 Uiso 1 1 calc R . . C23 C 1.8512(16) 1.2637(5) 1.1432(5) 0.050(3) Uani 1 1 d . . . C24 C 1.7767(16) 1.2883(6) 1.1891(5) 0.052(3) Uani 1 1 d . . . H24A H 1.6967 1.2594 1.2072 0.063 Uiso 1 1 calc R . . C25 C 1.8232(17) 1.3569(6) 1.2077(4) 0.050(3) Uani 1 1 d . . . H25A H 1.7783 1.3735 1.2395 0.060 Uiso 1 1 calc R . . C26 C 1.9343(16) 1.4002(6) 1.1799(5) 0.052(3) Uani 1 1 d . . . C27 C 1.9792(14) 1.4759(6) 1.1972(5) 0.048(3) Uani 1 1 d . . . C28 C 2.0262(17) 1.5261(6) 1.1590(5) 0.058(3) Uani 1 1 d . . . H28A H 2.0306 1.5120 1.1233 0.070 Uiso 1 1 calc R . . C29 C 2.067(2) 1.5972(7) 1.1737(6) 0.073(4) Uani 1 1 d . . . H29A H 2.1048 1.6310 1.1493 0.088 Uiso 1 1 calc R . . C30 C 2.0469(18) 1.6148(6) 1.2275(7) 0.079(5) Uani 1 1 d . . . H30A H 2.0642 1.6623 1.2391 0.095 Uiso 1 1 calc R . . C31 C 2.002(2) 1.5630(6) 1.2630(5) 0.066(4) Uani 1 1 d . . . H31A H 1.9964 1.5767 1.2988 0.079 Uiso 1 1 calc R . . C32 C 1.9657(18) 1.3108(6) 1.1184(5) 0.065(4) Uani 1 1 d . . . H32A H 2.0148 1.2955 1.0869 0.079 Uiso 1 1 calc R . . C41 C 1.8621(17) 1.1887(6) 0.9757(5) 0.055(3) Uani 1 1 d . . . H41A H 1.8643 1.2147 1.0077 0.066 Uiso 1 1 calc R . . C42 C 1.9069(18) 1.2243(6) 0.9277(6) 0.068(4) Uani 1 1 d . . . H42A H 1.9311 1.2737 0.9280 0.082 Uiso 1 1 calc R . . C43 C 1.9138(16) 1.1860(6) 0.8822(5) 0.055(3) Uani 1 1 d . . . H43A H 1.9517 1.2083 0.8515 0.066 Uiso 1 1 calc R . . C44 C 1.8649(17) 1.1132(6) 0.8805(5) 0.057(3) Uani 1 1 d . . . H44A H 1.8633 1.0869 0.8486 0.069 Uiso 1 1 calc R . . C45 C 1.8189(14) 1.0812(6) 0.9279(4) 0.042(2) Uani 1 1 d . . . C46 C 1.7748(15) 1.0035(6) 0.9339(4) 0.048(3) Uani 1 1 d . . . C47 C 1.7733(17) 0.9570(6) 0.8903(5) 0.054(3) Uani 1 1 d . . . H47A H 1.7978 0.9742 0.8565 0.065 Uiso 1 1 calc R . . C48 C 1.7348(16) 0.8841(7) 0.8976(5) 0.057(3) Uani 1 1 d . . . H48A H 1.7307 0.8519 0.8688 0.068 Uiso 1 1 calc R . . C49 C 1.7023(14) 0.8603(5) 0.9495(4) 0.040(2) Uani 1 1 d . . . C50 C 1.7097(14) 0.9103(5) 0.9891(4) 0.043(2) Uani 1 1 d . . . H50A H 1.6881 0.8940 1.0234 0.052 Uiso 1 1 calc R . . C51 C 1.6639(16) 0.7861(6) 0.9610(4) 0.047(3) Uani 1 1 d . . . C52 C 1.6291(19) 0.7246(6) 0.9709(5) 0.060(3) Uani 1 1 d . . . C53 C 1.372(2) 0.6269(8) 1.0217(6) 0.091(5) Uani 1 1 d . . . H53A H 1.4006 0.6498 1.0561 0.136 Uiso 1 1 calc R . . H53B H 1.3360 0.5778 1.0272 0.136 Uiso 1 1 calc R . . H53C H 1.2724 0.6523 1.0021 0.136 Uiso 1 1 calc R . . C54 C 1.784(2) 0.5899(8) 1.0235(6) 0.083(4) Uani 1 1 d . . . H54A H 1.8030 0.6152 1.0572 0.124 Uiso 1 1 calc R . . H54B H 1.8929 0.5948 1.0040 0.124 Uiso 1 1 calc R . . H54C H 1.7621 0.5397 1.0302 0.124 Uiso 1 1 calc R . . C55 C 1.532(2) 0.5846(7) 0.9167(6) 0.081(4) Uani 1 1 d . . . H55A H 1.6413 0.5865 0.8972 0.122 Uiso 1 1 calc R . . H55D H 1.4318 0.6093 0.8966 0.122 Uiso 1 1 calc R . . H55B H 1.4978 0.5351 0.9218 0.122 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 Si 0.069(2) 0.0292(15) 0.073(2) -0.0016(15) -0.0042(18) -0.0015(15) Pt1 0.0408(3) 0.02405(19) 0.0531(2) -0.00109(18) 0.00282(17) -0.00059(19) N1 0.038(5) 0.035(5) 0.057(5) 0.008(4) -0.003(4) -0.007(4) C1 0.051(6) 0.024(5) 0.058(6) -0.011(5) 0.011(5) -0.005(5) N2 0.047(5) 0.035(4) 0.036(4) 0.000(4) 0.004(4) -0.004(4) C2 0.043(6) 0.031(5) 0.051(6) 0.004(5) -0.004(5) 0.002(5) N3 0.074(7) 0.029(4) 0.055(5) -0.002(4) 0.005(5) -0.010(5) C3 0.048(6) 0.030(5) 0.044(5) 0.011(4) 0.002(5) -0.004(5) N4 0.057(6) 0.037(5) 0.044(5) 0.010(4) 0.004(4) -0.002(4) C4 0.047(6) 0.020(4) 0.065(7) 0.004(4) 0.000(5) 0.008(4) N5 0.071(7) 0.030(5) 0.099(8) -0.015(5) 0.025(6) -0.021(5) N6 0.057(6) 0.047(5) 0.058(6) -0.004(5) -0.005(5) -0.005(5) C13 0.050(7) 0.029(5) 0.061(6) 0.011(5) 0.013(5) -0.001(5) C14 0.062(8) 0.035(6) 0.070(8) -0.006(5) -0.014(6) 0.001(6) C15 0.071(8) 0.034(6) 0.057(6) 0.000(5) 0.000(6) 0.002(6) C16 0.049(6) 0.031(5) 0.052(6) -0.002(5) 0.013(5) 0.001(5) C17 0.044(6) 0.036(5) 0.054(6) 0.007(5) -0.004(5) -0.003(5) C18 0.049(7) 0.041(6) 0.065(7) -0.007(5) 0.009(6) 0.002(5) C19 0.043(7) 0.033(6) 0.103(10) -0.001(6) 0.000(7) -0.005(5) C20 0.059(8) 0.037(6) 0.090(9) 0.019(7) -0.003(7) -0.005(6) C21 0.059(8) 0.045(7) 0.067(7) 0.004(6) 0.009(6) -0.003(6) C22 0.080(9) 0.031(5) 0.053(6) -0.001(5) 0.003(6) -0.005(6) C23 0.060(7) 0.028(5) 0.064(7) -0.006(5) 0.012(6) -0.011(5) C24 0.056(7) 0.033(5) 0.066(7) 0.003(5) -0.004(6) -0.005(5) C25 0.076(8) 0.038(6) 0.036(5) -0.004(5) 0.000(5) -0.003(6) C26 0.043(6) 0.031(5) 0.084(8) 0.000(6) 0.005(6) 0.009(5) C27 0.029(6) 0.033(5) 0.079(8) 0.008(5) -0.007(5) 0.000(5) C28 0.061(8) 0.035(6) 0.077(8) 0.001(6) 0.001(6) -0.005(6) C29 0.080(10) 0.044(7) 0.095(10) 0.025(7) 0.005(8) -0.010(7) C30 0.058(9) 0.022(6) 0.157(15) -0.006(8) -0.002(9) 0.007(6) C31 0.095(10) 0.042(6) 0.061(7) -0.026(6) 0.009(7) -0.019(7) C32 0.080(9) 0.038(6) 0.080(8) -0.025(6) 0.023(7) -0.015(6) C41 0.066(8) 0.035(6) 0.065(7) 0.003(5) 0.008(6) -0.015(6) C42 0.069(9) 0.038(6) 0.102(10) 0.018(7) 0.034(8) -0.013(6) C43 0.058(7) 0.043(6) 0.067(7) -0.001(6) 0.023(6) 0.016(6) C44 0.072(8) 0.044(6) 0.058(7) -0.003(6) 0.018(6) 0.014(6) C45 0.033(5) 0.047(6) 0.047(5) 0.009(5) 0.016(4) 0.005(5) C46 0.038(6) 0.050(7) 0.055(6) -0.018(5) 0.004(5) 0.010(5) C47 0.059(7) 0.045(7) 0.062(7) 0.003(5) 0.020(6) 0.008(6) C48 0.062(8) 0.053(7) 0.056(7) -0.022(6) 0.009(6) 0.000(6) C49 0.044(6) 0.032(5) 0.044(5) -0.011(4) 0.006(5) 0.007(5) C50 0.041(6) 0.028(5) 0.060(6) -0.001(5) -0.001(5) -0.009(5) C51 0.054(7) 0.034(6) 0.053(6) -0.002(5) 0.004(5) -0.004(5) C52 0.078(9) 0.031(6) 0.068(7) -0.013(5) -0.005(6) -0.005(6) C53 0.096(12) 0.060(9) 0.118(12) -0.006(9) 0.027(10) 0.002(9) C54 0.078(10) 0.069(9) 0.097(10) 0.016(8) -0.014(8) -0.017(8) C55 0.105(12) 0.055(8) 0.084(10) -0.007(7) 0.008(9) 0.000(8) _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 Si C52 1.839(12) . ? Si C53 1.847(14) . ? Si C55 1.851(14) . ? Si C54 1.857(14) . ? Pt1 C1 1.942(10) . ? Pt1 C3 1.956(10) . ? Pt1 N2 2.039(8) . ? Pt1 N1 2.059(8) . ? N1 C41 1.353(13) . ? N1 C45 1.368(13) . ? C1 C2 1.225(13) . ? N2 C50 1.331(12) . ? N2 C46 1.362(13) . ? C2 C13 1.424(13) . ? N3 C22 1.337(12) . ? N3 C16 1.347(13) . ? C3 C4 1.203(13) . ? N4 C21 1.344(13) . ? N4 C17 1.347(12) . ? C4 C23 1.440(13) . ? N5 C26 1.314(14) . ? N5 C32 1.355(13) . ? N6 C31 1.331(13) . ? N6 C27 1.376(14) . ? C13 C14 1.373(15) . ? C13 C22 1.385(14) . ? C14 C15 1.375(14) . ? C14 H14A 0.9300 . ? C15 C16 1.383(14) . ? C15 H15A 0.9300 . ? C16 C17 1.479(13) . ? C17 C18 1.375(14) . ? C18 C19 1.381(15) . ? C18 H18A 0.9300 . ? C19 C20 1.402(17) . ? C19 H19A 0.9300 . ? C20 C21 1.374(16) . ? C20 H20A 0.9300 . ? C21 H21A 0.9300 . ? C22 H22A 0.9300 . ? C23 C24 1.380(15) . ? C23 C32 1.382(15) . ? C24 C25 1.383(14) . ? C24 H24A 0.9300 . ? C25 C26 1.362(15) . ? C25 H25A 0.9300 . ? C26 C27 1.493(15) . ? C27 C28 1.392(15) . ? C28 C29 1.391(17) . ? C28 H28A 0.9300 . ? C29 C30 1.396(19) . ? C29 H29A 0.9300 . ? C30 C31 1.360(18) . ? C30 H30A 0.9300 . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C41 C42 1.424(15) . ? C41 H41A 0.9300 . ? C42 C43 1.340(16) . ? C42 H42A 0.9300 . ? C43 C44 1.394(15) . ? C43 H43A 0.9300 . ? C44 C45 1.383(14) . ? C44 H44A 0.9300 . ? C45 C46 1.484(15) . ? C46 C47 1.384(14) . ? C47 C48 1.393(15) . ? C47 H47A 0.9300 . ? C48 C49 1.403(14) . ? C48 H48A 0.9300 . ? C49 C50 1.350(13) . ? C49 C51 1.435(14) . ? C50 H50A 0.9300 . ? C51 C52 1.195(14) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 H55A 0.9600 . ? C55 H55D 0.9600 . ? C55 H55B 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C52 Si C53 106.2(6) . . ? C52 Si C55 107.6(6) . . ? C53 Si C55 110.9(7) . . ? C52 Si C54 108.0(6) . . ? C53 Si C54 110.6(7) . . ? C55 Si C54 113.3(7) . . ? C1 Pt1 C3 93.0(4) . . ? C1 Pt1 N2 92.0(4) . . ? C3 Pt1 N2 174.8(3) . . ? C1 Pt1 N1 170.7(4) . . ? C3 Pt1 N1 96.0(4) . . ? N2 Pt1 N1 78.9(3) . . ? C41 N1 C45 117.4(9) . . ? C41 N1 Pt1 125.3(8) . . ? C45 N1 Pt1 117.1(7) . . ? C2 C1 Pt1 168.7(9) . . ? C50 N2 C46 115.5(9) . . ? C50 N2 Pt1 129.0(7) . . ? C46 N2 Pt1 115.5(7) . . ? C1 C2 C13 171.1(11) . . ? C22 N3 C16 117.7(9) . . ? C4 C3 Pt1 169.6(9) . . ? C21 N4 C17 117.2(10) . . ? C3 C4 C23 174.4(12) . . ? C26 N5 C32 117.3(10) . . ? C31 N6 C27 115.9(10) . . ? C14 C13 C22 115.9(9) . . ? C14 C13 C2 125.5(10) . . ? C22 C13 C2 118.6(10) . . ? C13 C14 C15 121.0(11) . . ? C13 C14 H14A 119.5 . . ? C15 C14 H14A 119.5 . . ? C14 C15 C16 119.1(11) . . ? C14 C15 H15A 120.4 . . ? C16 C15 H15A 120.4 . . ? N3 C16 C15 121.1(9) . . ? N3 C16 C17 117.2(9) . . ? C15 C16 C17 121.6(10) . . ? N4 C17 C18 122.7(10) . . ? N4 C17 C16 115.5(9) . . ? C18 C17 C16 121.8(10) . . ? C17 C18 C19 119.9(11) . . ? C17 C18 H18A 120.1 . . ? C19 C18 H18A 120.1 . . ? C18 C19 C20 118.1(11) . . ? C18 C19 H19A 121.0 . . ? C20 C19 H19A 121.0 . . ? C21 C20 C19 118.3(11) . . ? C21 C20 H20A 120.8 . . ? C19 C20 H20A 120.8 . . ? N4 C21 C20 123.9(11) . . ? N4 C21 H21A 118.1 . . ? C20 C21 H21A 118.1 . . ? N3 C22 C13 124.7(10) . . ? N3 C22 H22A 117.7 . . ? C13 C22 H22A 117.7 . . ? C24 C23 C32 116.7(10) . . ? C24 C23 C4 125.4(10) . . ? C32 C23 C4 117.8(10) . . ? C23 C24 C25 118.8(11) . . ? C23 C24 H24A 120.6 . . ? C25 C24 H24A 120.6 . . ? C26 C25 C24 120.4(10) . . ? C26 C25 H25A 119.8 . . ? C24 C25 H25A 119.8 . . ? N5 C26 C25 122.4(10) . . ? N5 C26 C27 115.7(10) . . ? C25 C26 C27 121.9(10) . . ? N6 C27 C28 122.1(10) . . ? N6 C27 C26 118.6(10) . . ? C28 C27 C26 119.2(11) . . ? C29 C28 C27 120.6(12) . . ? C29 C28 H28A 119.7 . . ? C27 C28 H28A 119.7 . . ? C28 C29 C30 116.0(12) . . ? C28 C29 H29A 122.0 . . ? C30 C29 H29A 122.0 . . ? C31 C30 C29 120.4(11) . . ? C31 C30 H30A 119.8 . . ? C29 C30 H30A 119.8 . . ? N6 C31 C30 124.9(12) . . ? N6 C31 H31A 117.5 . . ? C30 C31 H31A 117.5 . . ? N5 C32 C23 124.3(11) . . ? N5 C32 H32A 117.9 . . ? C23 C32 H32A 117.9 . . ? N1 C41 C42 121.3(11) . . ? N1 C41 H41A 119.4 . . ? C42 C41 H41A 119.4 . . ? C43 C42 C41 119.4(11) . . ? C43 C42 H42A 120.3 . . ? C41 C42 H42A 120.3 . . ? C42 C43 C44 120.7(11) . . ? C42 C43 H43A 119.6 . . ? C44 C43 H43A 119.6 . . ? C45 C44 C43 117.7(11) . . ? C45 C44 H44A 121.1 . . ? C43 C44 H44A 121.1 . . ? N1 C45 C44 123.4(10) . . ? N1 C45 C46 112.0(8) . . ? C44 C45 C46 124.6(10) . . ? N2 C46 C47 122.6(10) . . ? N2 C46 C45 116.5(9) . . ? C47 C46 C45 120.8(10) . . ? C46 C47 C48 119.2(11) . . ? C46 C47 H47A 120.4 . . ? C48 C47 H47A 120.4 . . ? C47 C48 C49 118.3(10) . . ? C47 C48 H48A 120.8 . . ? C49 C48 H48A 120.8 . . ? C50 C49 C48 117.2(10) . . ? C50 C49 C51 120.5(9) . . ? C48 C49 C51 122.2(9) . . ? N2 C50 C49 127.0(10) . . ? N2 C50 H50A 116.5 . . ? C49 C50 H50A 116.5 . . ? C52 C51 C49 178.9(13) . . ? C51 C52 Si 177.3(12) . . ? Si C53 H53A 109.5 . . ? Si C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? Si C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? Si C54 H54A 109.5 . . ? Si C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? Si C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Si C55 H55A 109.5 . . ? Si C55 H55D 109.5 . . ? H55A C55 H55D 109.5 . . ? Si C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? H55D C55 H55B 109.5 . . ? _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.947 _refine_diff_density_max 3.542 _refine_diff_density_min -1.837 _refine_diff_density_rms 0.167 #===END data_compound_7 _database_code_depnum_ccdc_archive 'CCDC 634045' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C305 H206 Cl18 F108 N24 O43 P4 Pt6 Yb6' _chemical_formula_weight 9917.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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 19.5811(3) _cell_length_b 21.8700(1) _cell_length_c 22.8393(4) _cell_angle_alpha 72.372(3) _cell_angle_beta 87.759(4) _cell_angle_gamma 77.873(4) _cell_volume 9110.2(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prism _exptl_crystal_colour Orange _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.808 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4774 _exptl_absorpt_coefficient_mu 4.087 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7842 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 133.15 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CCD _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57768 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0641 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 25.00 _reflns_number_total 31444 _reflns_number_gt 25786 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The disorder of the ---CF^3^ was resolved into two partial-occupancy orientations. The C---F were refined with DFIX = 1.31 (1); the neighboring F...F distance were refined with SADI = 0.02; and the C---Cl were refined with DFIX = 1.76 (1). The O atoms of solvate water moelcules were refined with ISOR = 0.01.Other solvate molecules were refined with ISOR = 0.01 restraints. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+56.8748P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 31444 _refine_ls_number_parameters 2253 _refine_ls_number_restraints 832 _refine_ls_R_factor_all 0.0700 _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_ref 0.1574 _refine_ls_wR_factor_gt 0.1392 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.093 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.458741(13) 0.477213(13) 0.453366(13) 0.02292(8) Uani 1 1 d . . . Pt2 Pt 0.863355(15) 0.467321(16) 0.298204(15) 0.03394(9) Uani 1 1 d . . . Pt3 Pt 0.022753(14) 0.634465(14) 0.458599(13) 0.02629(8) Uani 1 1 d . . . Yb1 Yb 1.20750(2) 0.39565(2) 0.078410(19) 0.04711(11) Uani 1 1 d . . . Yb2 Yb 0.16658(2) 0.866376(19) 0.108123(18) 0.04168(11) Uani 1 1 d . . . Yb3 Yb -0.285948(18) 0.978561(17) 0.469745(19) 0.03714(10) Uani 1 1 d . . . P1 P 0.45975(9) 0.37820(9) 0.52748(9) 0.0245(4) Uani 1 1 d . . . P2 P 0.53447(10) 0.42491(9) 0.61956(9) 0.0260(4) Uani 1 1 d . . . F1 F 1.3559(4) 0.5694(5) 0.0721(5) 0.115(3) Uani 1 1 d D . . F2 F 1.2654(6) 0.6100(5) 0.0138(4) 0.109(3) Uani 1 1 d D . . F3 F 1.2683(5) 0.6287(4) 0.0981(4) 0.108(3) Uani 1 1 d D . . F4 F 1.2171(4) 0.4836(4) 0.2864(3) 0.080(2) Uani 1 1 d D . . F5 F 1.2421(7) 0.3836(4) 0.2973(4) 0.141(5) Uani 1 1 d D . . F6 F 1.1394(5) 0.4355(7) 0.2728(4) 0.138(5) Uani 1 1 d D . . F7 F 1.4004(9) 0.3843(7) -0.0592(6) 0.093(4) Uiso 0.50 1 d PDU A 1 F8 F 1.4335(12) 0.2819(7) -0.0229(10) 0.141(7) Uiso 0.50 1 d PDU A 1 F9 F 1.4749(9) 0.3422(10) 0.0150(9) 0.124(6) Uiso 0.50 1 d PDU A 1 F7' F 1.4687(11) 0.2876(9) -0.0049(12) 0.162(8) Uiso 0.50 1 d PDU A 2 F8' F 1.4502(10) 0.3836(9) -0.0011(9) 0.114(5) Uiso 0.50 1 d PDU A 2 F9' F 1.3913(8) 0.3603(7) -0.0628(6) 0.086(4) Uiso 0.50 1 d PDU A 2 F10 F 1.2640(7) 0.1698(11) 0.1926(10) 0.122(6) Uiso 0.50 1 d PDU A 1 F11 F 1.3558(9) 0.1909(11) 0.2260(7) 0.110(6) Uiso 0.50 1 d PDU A 1 F12 F 1.3635(8) 0.1344(8) 0.1611(9) 0.111(6) Uiso 0.50 1 d PDU A 1 F10' F 1.3863(8) 0.1518(12) 0.1639(11) 0.138(7) Uiso 0.50 1 d PDU A 2 F11' F 1.2722(9) 0.1611(13) 0.1697(11) 0.146(8) Uiso 0.50 1 d PDU A 2 F12' F 1.3305(9) 0.1865(12) 0.2340(7) 0.114(6) Uiso 0.50 1 d PDU A 2 F13 F 1.0682(12) 0.2680(11) 0.2226(8) 0.140(7) Uiso 0.50 1 d PDU B 1 F14 F 1.0765(11) 0.1913(6) 0.1850(10) 0.124(6) Uiso 0.50 1 d PDU B 1 F15 F 0.9998(8) 0.2741(10) 0.1525(10) 0.128(6) Uiso 0.50 1 d PDU B 1 F13' F 1.0395(11) 0.2070(9) 0.1655(11) 0.140(7) Uiso 0.50 1 d PDU B 2 F14' F 1.0145(8) 0.2969(8) 0.1849(9) 0.105(5) Uiso 0.50 1 d PDU B 2 F15' F 1.1033(10) 0.2305(10) 0.2224(8) 0.123(6) Uiso 0.50 1 d PDU B 2 F16 F 1.2517(4) 0.2310(4) -0.0312(4) 0.098(3) Uani 1 1 d D B . F17 F 1.1543(6) 0.2060(5) -0.0264(5) 0.120(3) Uani 1 1 d D B . F18 F 1.1679(7) 0.2988(4) -0.0838(4) 0.128(4) Uani 1 1 d D B . F19 F 0.0681(5) 0.9674(6) 0.2553(6) 0.134(4) Uani 1 1 d D . . F20 F 0.1662(7) 0.9446(5) 0.2999(4) 0.128(4) Uani 1 1 d D . . F21 F 0.1250(6) 1.0420(4) 0.2443(5) 0.109(3) Uani 1 1 d D . . F22 F 0.3340(5) 1.0089(6) 0.0407(6) 0.060(3) Uiso 0.50 1 d PDU C 1 F23 F 0.2938(9) 1.0803(8) 0.0855(8) 0.111(5) Uiso 0.50 1 d PDU C 1 F24 F 0.2362(7) 1.0728(7) 0.0110(6) 0.077(4) Uiso 0.50 1 d PDU C 1 F22' F 0.2579(9) 1.0973(7) 0.0709(8) 0.099(5) Uiso 0.50 1 d PDU C 2 F23' F 0.2529(9) 1.0518(9) 0.0021(6) 0.107(5) Uiso 0.50 1 d PDU C 2 F24' F 0.3422(5) 1.0211(7) 0.0629(7) 0.083(4) Uiso 0.50 1 d PDU C 2 F25 F 0.2740(7) 0.9111(8) -0.0865(8) 0.093(5) Uiso 0.50 1 d PDU D 1 F26 F 0.1702(7) 0.9411(7) -0.1260(8) 0.093(4) Uiso 0.50 1 d PDU D 1 F27 F 0.2340(10) 0.8507(9) -0.1317(10) 0.131(7) Uiso 0.50 1 d PDU D 1 F25' F 0.1970(10) 0.8680(9) -0.1389(9) 0.124(6) Uiso 0.50 1 d PDU D 2 F26' F 0.2859(6) 0.8807(8) -0.0921(9) 0.099(5) Uiso 0.50 1 d PDU D 2 F27' F 0.1911(9) 0.9544(6) -0.1108(9) 0.112(6) Uiso 0.50 1 d PDU D 2 F28 F 0.1093(9) 0.6913(7) -0.0159(5) 0.168(6) Uani 1 1 d D D . F29 F 0.0281(5) 0.7288(5) 0.0292(6) 0.122(4) Uani 1 1 d D D . F30 F 0.1155(5) 0.6627(4) 0.0798(4) 0.100(3) Uani 1 1 d D D . F31 F -0.0309(14) 0.8280(9) 0.2323(8) 0.128(4) Uiso 0.50 1 d PDU E 1 F32 F -0.0945(15) 0.9234(12) 0.2003(13) 0.195(8) Uiso 0.50 1 d PDU E 1 F33 F -0.0936(15) 0.8527(12) 0.1506(13) 0.176(6) Uiso 0.50 1 d PDU E 1 F31' F -0.1109(13) 0.9238(12) 0.1723(13) 0.194(8) Uiso 0.50 1 d PDU E 2 F32' F -0.0739(16) 0.8311(11) 0.1598(13) 0.176(6) Uiso 0.50 1 d PDU E 2 F33' F -0.0351(14) 0.8493(10) 0.2386(7) 0.128(4) Uiso 0.50 1 d PDU E 2 F34 F 0.0818(8) 1.0983(10) 0.0177(9) 0.122(5) Uiso 0.50 1 d PDU E 1 F35 F 0.0153(10) 1.1024(10) 0.0872(7) 0.119(5) Uiso 0.50 1 d PDU E 1 F36 F -0.0214(7) 1.0928(7) 0.0075(6) 0.082(4) Uiso 0.50 1 d PDU E 1 F34' F -0.0348(7) 1.0978(10) 0.0397(9) 0.123(5) Uiso 0.50 1 d PDU E 2 F35' F 0.0530(11) 1.0939(11) -0.0122(7) 0.135(6) Uiso 0.50 1 d PDU E 2 F36' F 0.0603(8) 1.1054(7) 0.0709(7) 0.078(4) Uiso 0.50 1 d PDU E 2 F37 F -0.3759(5) 0.9959(8) 0.6824(7) 0.184(7) Uani 1 1 d D . . F38 F -0.3001(7) 1.0543(4) 0.6487(4) 0.153(6) Uani 1 1 d D . . F39 F -0.2729(5) 0.9644(4) 0.7187(3) 0.097(3) Uani 1 1 d D . . F40 F -0.2185(4) 0.7606(3) 0.6786(3) 0.076(2) Uani 1 1 d D . . F41 F -0.3061(3) 0.7580(3) 0.6260(3) 0.0648(17) Uani 1 1 d D . . F42 F -0.2051(3) 0.7542(2) 0.5874(3) 0.0484(13) Uani 1 1 d D . . F43 F -0.4147(9) 0.8429(6) 0.3958(8) 0.110(5) Uiso 0.50 1 d PDU F 1 F44 F -0.5082(4) 0.9106(6) 0.3743(5) 0.054(3) Uiso 0.50 1 d PDU F 1 F45 F -0.4231(9) 0.9264(9) 0.3186(6) 0.115(5) Uiso 0.50 1 d PDU F 1 F43' F -0.4977(6) 0.9204(9) 0.3462(7) 0.106(5) Uiso 0.50 1 d PDU F 2 F44' F -0.3894(6) 0.8913(7) 0.3379(6) 0.079(4) Uiso 0.50 1 d PDU F 2 F45' F -0.4349(7) 0.8451(5) 0.4169(5) 0.071(3) Uiso 0.50 1 d PDU F 2 F46 F -0.5689(3) 1.1103(4) 0.4177(5) 0.106(3) Uani 1 1 d D F . F47 F -0.4869(4) 1.1640(3) 0.3879(4) 0.095(3) Uani 1 1 d D F . F48 F -0.5084(3) 1.1301(3) 0.4817(4) 0.079(2) Uani 1 1 d D F . F49 F -0.1379(3) 1.1765(3) 0.4488(4) 0.075(2) Uani 1 1 d D . . F50 F -0.2294(3) 1.1858(3) 0.5038(4) 0.092(3) Uani 1 1 d D . . F51 F -0.2391(4) 1.1947(3) 0.4097(5) 0.107(3) Uani 1 1 d D . . F52 F -0.0653(9) 0.8748(6) 0.5778(8) 0.096(5) Uiso 0.50 1 d PDU G 1 F53 F -0.0820(9) 0.9472(8) 0.6236(6) 0.101(5) Uiso 0.50 1 d PDU G 1 F54 F -0.0138(6) 0.9553(7) 0.5505(7) 0.082(4) Uiso 0.50 1 d PDU G 1 F52' F -0.0297(8) 0.9658(8) 0.5877(8) 0.100(5) Uiso 0.50 1 d PDU G 2 F53' F -0.0330(9) 0.8988(8) 0.5394(7) 0.103(5) Uiso 0.50 1 d PDU G 2 F54' F -0.0900(10) 0.8927(8) 0.6184(7) 0.116(5) Uiso 0.50 1 d PDU G 2 O1 O 1.2532(4) 0.4877(4) 0.0679(3) 0.0540(17) Uani 1 1 d . . . O2 O 1.2131(3) 0.4064(3) 0.1743(3) 0.0500(16) Uani 1 1 d . . . O3 O 1.3140(4) 0.3786(5) 0.0351(4) 0.069(2) Uani 1 1 d . . . O4 O 1.2687(5) 0.2950(4) 0.1372(4) 0.077(2) Uani 1 1 d . . . O5 O 1.1245(4) 0.3383(4) 0.1220(4) 0.066(2) Uani 1 1 d . . . O6 O 1.1938(4) 0.3335(4) 0.0159(4) 0.063(2) Uani 1 1 d . . . O7 O 0.1603(4) 0.9060(3) 0.1914(3) 0.0519(16) Uani 1 1 d . . . O8 O 0.2432(4) 0.9371(3) 0.0913(3) 0.0537(17) Uani 1 1 d . . . O9 O 0.1851(4) 0.8909(4) 0.0059(3) 0.0603(19) Uani 1 1 d . . . O10 O 0.1325(4) 0.7865(3) 0.0761(3) 0.0518(16) Uani 1 1 d . . . O11 O 0.0571(3) 0.8628(3) 0.1424(3) 0.0516(17) Uani 1 1 d . . . O12 O 0.1007(4) 0.9701(3) 0.0660(3) 0.0551(18) Uani 1 1 d . . . O13 O -0.3060(4) 0.9966(3) 0.5635(4) 0.0546(18) Uani 1 1 d . . . O14 O -0.2764(3) 0.8760(3) 0.5389(3) 0.0369(13) Uani 1 1 d . . . O15 O -0.3606(3) 0.9305(3) 0.4330(3) 0.0415(14) Uani 1 1 d . . . O16 O -0.3940(3) 1.0475(3) 0.4610(3) 0.0452(15) Uani 1 1 d . . . O17 O -0.2493(3) 1.0739(3) 0.4560(4) 0.0557(19) Uani 1 1 d . . . O18 O -0.1733(3) 0.9481(3) 0.5112(4) 0.0489(17) Uani 1 1 d . . . N1 N 0.8022(3) 0.4245(3) 0.3677(3) 0.0292(14) Uani 1 1 d . . . N2 N 0.9340(3) 0.3843(3) 0.3453(4) 0.0371(16) Uani 1 1 d . . . N3 N 0.1055(3) 0.5583(3) 0.4969(3) 0.0273(9) Uani 1 1 d U . . N4 N -0.0239(3) 0.5798(3) 0.5332(3) 0.0271(13) Uani 1 1 d . . . N5 N 1.0985(4) 0.4773(4) 0.0777(3) 0.0438(18) Uani 1 1 d . . . N6 N 1.1701(5) 0.4721(5) -0.0226(4) 0.052(2) Uani 1 1 d . . . N7 N 0.6071(4) 0.7242(4) 0.2676(3) 0.0419(17) Uani 1 1 d . . . N8 N 0.4793(5) 0.8297(5) 0.1517(5) 0.070(3) Uani 1 1 d . . . N9 N 0.1933(3) 0.7663(3) 0.1979(3) 0.0369(16) Uani 1 1 d . . . N10 N 0.2815(4) 0.7959(4) 0.1058(3) 0.0444(18) Uani 1 1 d . . . N11 N -0.2204(4) 0.9173(3) 0.4030(4) 0.0402(17) Uani 1 1 d . . . N12 N -0.2969(4) 1.0390(4) 0.3595(4) 0.052(2) Uani 1 1 d . . . C1 C 0.5586(4) 0.4506(4) 0.4343(3) 0.0279(16) Uani 1 1 d . . . C2 C 0.6200(4) 0.4347(4) 0.4222(4) 0.0300(16) Uani 1 1 d . . . C3 C 0.3574(4) 0.4978(3) 0.4703(3) 0.0264(15) Uani 1 1 d . . . C4 C 0.2958(4) 0.5017(4) 0.4848(4) 0.0289(16) Uani 1 1 d . . . C5 C 0.9245(5) 0.4965(5) 0.2306(5) 0.046(2) Uani 1 1 d . . . C6 C 0.9608(5) 0.5093(5) 0.1868(5) 0.051(2) Uani 1 1 d . . . C7 C 0.7923(5) 0.5460(4) 0.2604(4) 0.041(2) Uani 1 1 d . . . C8 C 0.7473(5) 0.5939(5) 0.2412(4) 0.045(2) Uani 1 1 d . . . C9 C 0.0737(4) 0.6715(4) 0.3863(3) 0.0280(16) Uani 1 1 d . . . C10 C 0.1081(4) 0.6861(4) 0.3407(4) 0.0354(18) Uani 1 1 d . . . C11 C -0.0565(4) 0.7070(4) 0.4311(4) 0.0342(18) Uani 1 1 d . . . C12 C -0.1034(4) 0.7562(4) 0.4156(4) 0.0358(18) Uani 1 1 d . . . C13 C 0.8352(4) 0.3668(4) 0.4068(4) 0.0307(17) Uani 1 1 d . . . C14 C 0.7987(4) 0.3298(4) 0.4523(4) 0.0328(17) Uani 1 1 d . . . H14A H 0.8223 0.2914 0.4804 0.039 Uiso 1 1 calc R . . C15 C 0.7276(4) 0.3501(4) 0.4561(4) 0.0333(18) Uani 1 1 d . . . H15A H 0.7028 0.3235 0.4847 0.040 Uiso 1 1 calc R . . C16 C 0.6924(4) 0.4106(4) 0.4170(4) 0.0305(16) Uani 1 1 d . . . C17 C 0.7333(4) 0.4461(4) 0.3734(4) 0.0309(17) Uani 1 1 d . . . H17A H 0.7117 0.4867 0.3471 0.037 Uiso 1 1 calc R . . C22 C 0.9096(4) 0.3457(4) 0.3959(4) 0.0320(17) Uani 1 1 d . . . C23 C 0.9534(4) 0.2902(4) 0.4340(4) 0.0356(18) Uani 1 1 d . . . H23A H 0.9370 0.2645 0.4698 0.043 Uiso 1 1 calc R . . C24 C 1.0229(5) 0.2741(5) 0.4168(5) 0.048(2) Uani 1 1 d . . . H24A H 1.0529 0.2369 0.4410 0.058 Uiso 1 1 calc R . . C25 C 1.0463(4) 0.3128(5) 0.3650(5) 0.052(3) Uani 1 1 d . . . H25A H 1.0924 0.3024 0.3536 0.063 Uiso 1 1 calc R . . C26 C 1.0010(4) 0.3684(5) 0.3289(5) 0.047(2) Uani 1 1 d . . . H26A H 1.0169 0.3947 0.2932 0.056 Uiso 1 1 calc R . . C32 C 0.0907(4) 0.5121(4) 0.5474(4) 0.0277(10) Uani 1 1 d U . . C33 C 0.1427(4) 0.4572(4) 0.5768(4) 0.0295(10) Uani 1 1 d U . . H33A H 0.1318 0.4242 0.6102 0.035 Uiso 1 1 calc R . . C34 C 0.2095(4) 0.4527(4) 0.5559(4) 0.0301(10) Uani 1 1 d U . . H34A H 0.2439 0.4161 0.5747 0.036 Uiso 1 1 calc R . . C35 C 0.2265(4) 0.5029(4) 0.5063(4) 0.0281(10) Uani 1 1 d U . . C36 C 0.1718(4) 0.5548(4) 0.4776(4) 0.0275(10) Uani 1 1 d U . . H36A H 0.1815 0.5880 0.4439 0.033 Uiso 1 1 calc R . . C42 C 0.0170(4) 0.5230(4) 0.5670(4) 0.0300(16) Uani 1 1 d . . . C43 C -0.0098(4) 0.4793(4) 0.6147(4) 0.0325(17) Uani 1 1 d . . . H43A H 0.0194 0.4409 0.6379 0.039 Uiso 1 1 calc R . . C44 C -0.0786(4) 0.4923(4) 0.6279(4) 0.0352(18) Uani 1 1 d . . . H44A H -0.0972 0.4631 0.6599 0.042 Uiso 1 1 calc R . . C45 C -0.1210(4) 0.5509(4) 0.5920(4) 0.0362(18) Uani 1 1 d . . . H45A H -0.1684 0.5608 0.5994 0.043 Uiso 1 1 calc R . . C46 C -0.0924(4) 0.5928(4) 0.5468(4) 0.0359(18) Uani 1 1 d . . . H46A H -0.1206 0.6321 0.5241 0.043 Uiso 1 1 calc R . . C52 C 1.0761(6) 0.5270(5) 0.0265(4) 0.048(2) Uani 1 1 d . . . C53 C 1.0170(5) 0.5735(5) 0.0262(5) 0.051(2) Uani 1 1 d . . . H53A H 1.0024 0.6078 -0.0094 0.061 Uiso 1 1 calc R . . C54 C 0.9789(6) 0.5692(5) 0.0797(5) 0.056(3) Uani 1 1 d . . . H54A H 0.9388 0.6007 0.0798 0.067 Uiso 1 1 calc R . . C55 C 1.0003(5) 0.5185(5) 0.1322(5) 0.048(2) Uani 1 1 d . . . C56 C 1.0611(5) 0.4737(5) 0.1285(4) 0.046(2) Uani 1 1 d . . . H56A H 1.0767 0.4391 0.1636 0.056 Uiso 1 1 calc R . . C62 C 1.1174(5) 0.5263(5) -0.0296(4) 0.047(2) Uani 1 1 d . . . C63 C 1.1054(8) 0.5751(7) -0.0846(5) 0.076(4) Uani 1 1 d . . . H63A H 1.0706 0.6123 -0.0882 0.091 Uiso 1 1 calc R . . C64 C 1.1447(9) 0.5692(8) -0.1340(6) 0.092(5) Uani 1 1 d . . . H64A H 1.1368 0.6028 -0.1710 0.111 Uiso 1 1 calc R . . C65 C 1.1957(8) 0.5142(7) -0.1297(5) 0.081(4) Uani 1 1 d . . . H65A H 1.2213 0.5090 -0.1637 0.097 Uiso 1 1 calc R . . C66 C 1.2075(7) 0.4671(7) -0.0735(5) 0.066(3) Uani 1 1 d . . . H66A H 1.2426 0.4301 -0.0699 0.079 Uiso 1 1 calc R . . C72 C 0.5771(5) 0.7538(5) 0.2109(4) 0.044(2) Uani 1 1 d . . . C73 C 0.6034(6) 0.7330(5) 0.1606(5) 0.054(3) Uani 1 1 d . . . H73A H 0.5825 0.7540 0.1218 0.065 Uiso 1 1 calc R . . C74 C 0.6600(6) 0.6816(5) 0.1684(5) 0.056(3) Uani 1 1 d . . . H74A H 0.6774 0.6675 0.1352 0.067 Uiso 1 1 calc R . . C75 C 0.6912(5) 0.6506(4) 0.2272(4) 0.043(2) Uani 1 1 d . . . C76 C 0.6622(5) 0.6750(4) 0.2734(4) 0.042(2) Uani 1 1 d . . . H76A H 0.6829 0.6553 0.3124 0.051 Uiso 1 1 calc R . . C82 C 0.5176(5) 0.8095(5) 0.2050(5) 0.044(2) Uani 1 1 d . . . C83 C 0.5011(5) 0.8377(5) 0.2503(5) 0.050(2) Uani 1 1 d . . . H83A H 0.5275 0.8220 0.2868 0.060 Uiso 1 1 calc R . . C84 C 0.4441(6) 0.8907(5) 0.2420(5) 0.056(3) Uani 1 1 d . . . H84A H 0.4317 0.9106 0.2727 0.067 Uiso 1 1 calc R . . C85 C 0.4069(6) 0.9122(6) 0.1869(6) 0.071(3) Uani 1 1 d . . . H85A H 0.3693 0.9479 0.1791 0.085 Uiso 1 1 calc R . . C86 C 0.4262(7) 0.8805(6) 0.1444(6) 0.074(4) Uani 1 1 d . . . H86A H 0.4005 0.8954 0.1075 0.088 Uiso 1 1 calc R . . C92 C 0.2491(4) 0.7196(4) 0.1968(4) 0.0338(18) Uani 1 1 d . . . C93 C 0.2588(4) 0.6585(4) 0.2410(4) 0.0349(18) Uani 1 1 d . . . H93A H 0.2969 0.6258 0.2388 0.042 Uiso 1 1 calc R . . C94 C 0.2127(5) 0.6459(4) 0.2878(4) 0.0391(19) Uani 1 1 d . . . H94A H 0.2195 0.6048 0.3170 0.047 Uiso 1 1 calc R . . C95 C 0.1558(4) 0.6947(4) 0.2913(4) 0.0330(17) Uani 1 1 d . . . C96 C 0.1482(4) 0.7548(4) 0.2433(4) 0.0386(19) Uani 1 1 d . . . H96A H 0.1097 0.7879 0.2435 0.046 Uiso 1 1 calc R . . C102 C 0.3014(4) 0.7371(5) 0.1491(4) 0.0389(19) Uani 1 1 d . . . C103 C 0.3659(5) 0.6972(5) 0.1497(4) 0.044(2) Uani 1 1 d . . . H10B H 0.3787 0.6575 0.1806 0.053 Uiso 1 1 calc R . . C104 C 0.4117(5) 0.7174(5) 0.1032(5) 0.053(3) Uani 1 1 d . . . H10C H 0.4553 0.6908 0.1021 0.064 Uiso 1 1 calc R . . C105 C 0.3927(5) 0.7755(6) 0.0599(5) 0.065(3) Uani 1 1 d . . . H10D H 0.4231 0.7894 0.0288 0.077 Uiso 1 1 calc R . . C106 C 0.3275(5) 0.8148(6) 0.0618(5) 0.056(3) Uani 1 1 d . . . H10E H 0.3151 0.8552 0.0319 0.067 Uiso 1 1 calc R . . C112 C -0.2365(5) 0.9400(5) 0.3422(5) 0.053(2) Uani 1 1 d . . . C113 C -0.2131(6) 0.9007(5) 0.3045(5) 0.063(3) Uani 1 1 d . . . H11B H -0.2265 0.9152 0.2632 0.075 Uiso 1 1 calc R . . C114 C -0.1701(6) 0.8402(5) 0.3289(5) 0.057(3) Uani 1 1 d . . . H11C H -0.1535 0.8143 0.3036 0.069 Uiso 1 1 calc R . . C115 C -0.1514(4) 0.8177(4) 0.3905(4) 0.0384(19) Uani 1 1 d . . . C116 C -0.1792(4) 0.8586(4) 0.4258(4) 0.0363(18) Uani 1 1 d . . . H11D H -0.1682 0.8440 0.4676 0.044 Uiso 1 1 calc R . . C122 C -0.2776(6) 1.0073(5) 0.3182(5) 0.061(3) Uani 1 1 d U . . C123 C -0.2947(8) 1.0379(6) 0.2562(6) 0.087(4) Uani 1 1 d U . . H12B H -0.2816 1.0152 0.2277 0.105 Uiso 1 1 calc R . . C124 C -0.3307(9) 1.1011(7) 0.2376(7) 0.100(4) Uani 1 1 d U . . H12C H -0.3442 1.1210 0.1965 0.121 Uiso 1 1 calc R . . C125 C -0.3473(8) 1.1354(6) 0.2789(7) 0.086(3) Uani 1 1 d U . . H12D H -0.3693 1.1795 0.2664 0.103 Uiso 1 1 calc R . . C126 C -0.3306(6) 1.1030(5) 0.3380(6) 0.065(3) Uani 1 1 d U . . H12E H -0.3430 1.1259 0.3665 0.078 Uiso 1 1 calc R . . C201 C 1.2876(5) 0.5832(5) 0.0709(4) 0.072(3) Uani 1 1 d D . . C202 C 1.2577(6) 0.5219(6) 0.1003(5) 0.059(3) Uani 1 1 d . . . C203 C 1.2415(6) 0.5093(6) 0.1644(5) 0.058(3) Uani 1 1 d . . . H20A H 1.2442 0.5398 0.1846 0.070 Uiso 1 1 calc R . . C204 C 1.2220(6) 0.4516(5) 0.1951(5) 0.054(2) Uani 1 1 d . . . C205 C 1.2049(5) 0.4392(4) 0.2627(5) 0.069(3) Uani 1 1 d D . . C206 C 1.4178(7) 0.3374(6) -0.0075(5) 0.103(4) Uani 1 1 d DU . . C207 C 1.3583(9) 0.3281(9) 0.0390(7) 0.100(3) Uani 1 1 d U A . C208 C 1.3638(9) 0.2664(9) 0.0804(7) 0.104(3) Uani 1 1 d U . . H20B H 1.3990 0.2321 0.0765 0.124 Uiso 1 1 calc R A . C209 C 1.3172(9) 0.2549(9) 0.1281(7) 0.103(3) Uani 1 1 d U A . C210 C 1.3263(6) 0.1835(7) 0.1778(6) 0.105(4) Uani 1 1 d DU . . C211 C 1.0658(7) 0.2553(5) 0.1707(7) 0.099(5) Uani 1 1 d D . . C212 C 1.1104(7) 0.2866(6) 0.1183(7) 0.075(4) Uani 1 1 d . B . C213 C 1.1296(7) 0.2571(6) 0.0706(7) 0.076(4) Uani 1 1 d . . . H21A H 1.1156 0.2185 0.0725 0.091 Uiso 1 1 calc R B . C214 C 1.1676(7) 0.2837(6) 0.0231(6) 0.069(3) Uani 1 1 d . B . C215 C 1.1849(6) 0.2544(5) -0.0299(5) 0.084(4) Uani 1 1 d D . . C216 C 0.1312(5) 0.9799(5) 0.2489(6) 0.082(4) Uani 1 1 d D . . C217 C 0.1664(5) 0.9625(5) 0.1932(5) 0.053(2) Uani 1 1 d . . . C218 C 0.2018(6) 1.0043(5) 0.1544(5) 0.060(3) Uani 1 1 d . . . H21B H 0.2024 1.0442 0.1608 0.072 Uiso 1 1 calc R . . C219 C 0.2372(6) 0.9889(5) 0.1052(5) 0.056(3) Uani 1 1 d . C . C220 C 0.2752(5) 1.0398(5) 0.0595(5) 0.076(4) Uani 1 1 d D . . C221 C 0.2183(6) 0.8912(5) -0.0980(6) 0.097(4) Uani 1 1 d DU . . C222 C 0.1855(10) 0.8567(8) -0.0354(7) 0.096(4) Uani 1 1 d U D . C223 C 0.1617(9) 0.8005(7) -0.0276(7) 0.091(3) Uani 1 1 d U . . H22A H 0.1646 0.7821 -0.0596 0.109 Uiso 1 1 calc R D . C224 C 0.1325(8) 0.7697(7) 0.0291(7) 0.082(3) Uani 1 1 d U D . C225 C 0.0963(6) 0.7139(5) 0.0312(5) 0.082(3) Uani 1 1 d DU . . C226 C -0.0566(8) 0.8751(6) 0.1820(6) 0.104(3) Uani 1 1 d DU . . C227 C 0.0045(9) 0.9060(8) 0.1423(9) 0.102(2) Uani 1 1 d U E . C228 C -0.0052(9) 0.9744(8) 0.1156(8) 0.100(2) Uani 1 1 d U . . H22B H -0.0451 1.0023 0.1230 0.120 Uiso 1 1 calc R E . C229 C 0.0448(9) 0.9983(8) 0.0790(9) 0.098(2) Uani 1 1 d U E . C230 C 0.0316(6) 1.0717(7) 0.0450(6) 0.097(3) Uani 1 1 d DU . . C231 C -0.3098(6) 0.9941(5) 0.6680(5) 0.083(4) Uani 1 1 d DU . . C232 C -0.2935(5) 0.9597(5) 0.6187(5) 0.052(2) Uani 1 1 d U . . C233 C -0.2691(5) 0.8931(5) 0.6374(5) 0.051(2) Uani 1 1 d U . . H23B H -0.2552 0.8717 0.6783 0.061 Uiso 1 1 calc R . . C234 C -0.2649(4) 0.8569(4) 0.5962(4) 0.040(2) Uani 1 1 d U . . C235 C -0.2489(4) 0.7819(4) 0.6230(4) 0.051(2) Uani 1 1 d DU . . C236 C -0.4391(4) 0.9049(5) 0.3762(5) 0.080(4) Uani 1 1 d DU . . C237 C -0.4200(5) 0.9491(5) 0.4099(6) 0.054(3) Uani 1 1 d U F . C238 C -0.4686(6) 1.0072(5) 0.4092(6) 0.061(3) Uani 1 1 d U . . H23C H -0.5129 1.0154 0.3915 0.073 Uiso 1 1 calc R F . C239 C -0.4512(5) 1.0513(5) 0.4342(5) 0.050(2) Uani 1 1 d U F . C240 C -0.5057(4) 1.1147(5) 0.4302(4) 0.063(3) Uani 1 1 d DU . . C241 C -0.2005(4) 1.1626(5) 0.4599(4) 0.061(3) Uani 1 1 d DU . . C242 C -0.1983(6) 1.0877(5) 0.4758(6) 0.060(3) Uani 1 1 d U . . C243 C -0.1422(6) 1.0461(6) 0.5120(7) 0.068(3) Uani 1 1 d U . . H24B H -0.1091 1.0635 0.5260 0.081 Uiso 1 1 calc R . . C244 C -0.1349(5) 0.9792(5) 0.5273(6) 0.057(3) Uani 1 1 d U G . C245 C -0.0723(5) 0.9364(5) 0.5697(5) 0.067(3) Uani 1 1 d DU . . C311 C 0.3819(4) 0.3450(4) 0.5278(3) 0.0268(13) Uani 1 1 d U . . C312 C 0.3601(4) 0.3024(4) 0.5814(4) 0.0324(15) Uani 1 1 d U . . H31A H 0.3840 0.2924 0.6186 0.039 Uiso 1 1 calc R . . C313 C 0.3028(4) 0.2754(4) 0.5783(4) 0.0360(15) Uani 1 1 d U . . H31B H 0.2876 0.2483 0.6140 0.043 Uiso 1 1 calc R . . C314 C 0.2678(4) 0.2880(4) 0.5230(4) 0.0370(16) Uani 1 1 d U . . H31C H 0.2291 0.2700 0.5216 0.044 Uiso 1 1 calc R . . C315 C 0.2913(4) 0.3282(4) 0.4692(4) 0.0340(15) Uani 1 1 d U . . H31D H 0.2691 0.3357 0.4317 0.041 Uiso 1 1 calc R . . C316 C 0.3469(4) 0.3564(4) 0.4719(4) 0.0301(14) Uani 1 1 d U . . H31E H 0.3615 0.3836 0.4360 0.036 Uiso 1 1 calc R . . C321 C 0.5264(4) 0.3061(4) 0.5281(4) 0.0312(17) Uani 1 1 d U . . C322 C 0.5470(4) 0.2549(4) 0.5818(5) 0.040(2) Uani 1 1 d U . . H32A H 0.5312 0.2596 0.6195 0.048 Uiso 1 1 calc R . . C323 C 0.5904(5) 0.1976(5) 0.5797(5) 0.053(2) Uani 1 1 d U . . H32B H 0.6048 0.1642 0.6160 0.063 Uiso 1 1 calc R . . C324 C 0.6127(5) 0.1892(5) 0.5245(6) 0.054(2) Uani 1 1 d U . . H32C H 0.6407 0.1496 0.5232 0.065 Uiso 1 1 calc R . . C325 C 0.5935(5) 0.2392(5) 0.4710(5) 0.055(3) Uani 1 1 d U . . H32D H 0.6098 0.2337 0.4338 0.066 Uiso 1 1 calc R . . C326 C 0.5500(4) 0.2976(4) 0.4719(5) 0.041(2) Uani 1 1 d U . . H32E H 0.5367 0.3310 0.4354 0.049 Uiso 1 1 calc R . . C331 C 0.5163(4) 0.4410(4) 0.6936(4) 0.0332(17) Uani 1 1 d U . . C332 C 0.5636(5) 0.4696(4) 0.7133(4) 0.043(2) Uani 1 1 d U . . H33B H 0.6006 0.4808 0.6884 0.051 Uiso 1 1 calc R . . C333 C 0.5571(6) 0.4818(5) 0.7698(4) 0.051(2) Uani 1 1 d U . . H33C H 0.5894 0.5011 0.7826 0.061 Uiso 1 1 calc R . . C334 C 0.5024(6) 0.4653(6) 0.8064(5) 0.058(3) Uani 1 1 d U . . H33D H 0.4973 0.4733 0.8442 0.070 Uiso 1 1 calc R . . C335 C 0.4548(7) 0.4364(6) 0.7864(5) 0.065(3) Uani 1 1 d U . . H33E H 0.4179 0.4249 0.8112 0.078 Uiso 1 1 calc R . . C336 C 0.4616(5) 0.4247(5) 0.7302(4) 0.048(2) Uani 1 1 d U . . H33F H 0.4292 0.4058 0.7171 0.057 Uiso 1 1 calc R . . C341 C 0.6063(4) 0.3532(4) 0.6408(4) 0.0330(17) Uani 1 1 d U . . C342 C 0.6619(4) 0.3450(4) 0.6030(4) 0.0344(18) Uani 1 1 d U . . H34B H 0.6650 0.3781 0.5667 0.041 Uiso 1 1 calc R . . C343 C 0.7132(4) 0.2881(4) 0.6183(4) 0.0362(18) Uani 1 1 d U . . H34C H 0.7508 0.2834 0.5928 0.043 Uiso 1 1 calc R . . C344 C 0.7081(4) 0.2383(4) 0.6716(4) 0.041(2) Uani 1 1 d U . . H34D H 0.7419 0.1996 0.6814 0.050 Uiso 1 1 calc R . . C345 C 0.6528(5) 0.2457(4) 0.7109(4) 0.041(2) Uani 1 1 d U . . H34E H 0.6501 0.2126 0.7473 0.049 Uiso 1 1 calc R . . C346 C 0.6015(4) 0.3033(4) 0.6950(4) 0.0321(17) Uani 1 1 d U . . H34F H 0.5640 0.3085 0.7207 0.039 Uiso 1 1 calc R . . C350 C 0.4608(4) 0.3911(4) 0.6036(3) 0.0257(15) Uani 1 1 d U . . H35A H 0.4616 0.3494 0.6348 0.031 Uiso 1 1 calc R . . H35B H 0.4175 0.4206 0.6075 0.031 Uiso 1 1 calc R . . C01 C 0.9220(6) 0.6633(9) 0.2229(6) 0.107(5) Uani 1 1 d DU . . H01A H 0.9004 0.6989 0.1877 0.128 Uiso 1 1 calc R . . H01B H 0.9036 0.6249 0.2247 0.128 Uiso 1 1 calc R . . Cl1 Cl 1.0151(5) 0.6458(5) 0.2143(4) 0.205(3) Uani 1 1 d DU . . Cl2 Cl 0.9022(3) 0.68514(17) 0.29064(17) 0.1045(14) Uani 1 1 d DU . . C02 C -0.0337(4) 1.1589(7) 0.6211(6) 0.081(4) Uani 1 1 d DU . . Cl3 Cl -0.12284(19) 1.17786(18) 0.6010(2) 0.0980(12) Uani 1 1 d DU H . Cl4 Cl 0.0091(3) 1.1240(3) 0.5643(4) 0.087(3) Uani 0.585(12) 1 d PDU H 1 Cl4' Cl 0.0214(6) 1.0916(5) 0.6176(7) 0.110(4) Uani 0.415(12) 1 d PU H 2 C03 C -0.3979(9) 1.3911(8) 0.2800(10) 0.164(9) Uani 1 1 d DU . . Cl5 Cl -0.3843(15) 1.3096(10) 0.2781(15) 0.312(11) Uiso 0.50 1 d PDU I 1 Cl5' Cl -0.3610(8) 1.3106(7) 0.3231(7) 0.170(5) Uiso 0.50 1 d PDU I 2 Cl6 Cl -0.3235(7) 1.4168(7) 0.2444(6) 0.270(5) Uani 1 1 d DU I . C04 C 1.190(3) 0.741(3) -0.252(2) 0.155(17) Uiso 0.50 1 d P . . H04A H 1.1862 0.7883 -0.2674 0.187 Uiso 0.50 1 calc PR . . H04B H 1.2326 0.7205 -0.2668 0.187 Uiso 0.50 1 calc PR . . Cl7 Cl 1.1271(10) 0.7245(9) -0.2801(9) 0.198(6) Uiso 0.50 1 d P . . Cl8 Cl 1.1965(13) 0.7147(13) -0.1613(12) 0.258(10) Uiso 0.50 1 d P . . C05 C 0.4066(19) 0.3306(10) 0.2494(5) 0.262(19) Uiso 1 1 d D . . Cl9 Cl 0.4304(6) 0.3512(6) 0.3137(5) 0.125(3) Uiso 0.50 1 d PDU J 1 Cl9' Cl 0.3882(12) 0.3694(11) 0.3077(7) 0.226(8) Uiso 0.50 1 d PDU J 2 Cl10 Cl 0.4065(4) 0.3782(3) 0.1714(3) 0.149(2) Uiso 1 1 d D J . O01 O -0.1305(8) 1.0711(8) 0.3391(8) 0.144(5) Uani 1 1 d U . . O02 O -0.0766(19) 1.1004(18) 0.2256(17) 0.320(16) Uiso 1 1 d . . . O03 O 0.428(2) 0.762(2) -0.112(2) 0.16(2) Uiso 0.38(4) 1 d P K 1 O03' O 0.3605(19) 0.7307(18) -0.0792(17) 0.208(18) Uiso 0.62(4) 1 d P K 2 O04 O 0.629(3) 1.454(2) -0.912(2) 0.231(19) Uani 0.50 1 d PU . . C06 C 0.4853(17) 1.0984(16) 0.0459(15) 0.244(14) Uiso 1 1 d DU . . H06A H 0.4630 1.1096 0.0063 0.366 Uiso 1 1 calc R . . H06B H 0.5087 1.1324 0.0471 0.366 Uiso 1 1 calc R . . H06C H 0.4507 1.0940 0.0771 0.366 Uiso 1 1 calc R . . C07 C 0.5380(18) 1.0340(16) 0.0574(12) 0.255(11) Uiso 1 1 d DU . . H07A H 0.5693 1.0419 0.0233 0.306 Uiso 1 1 calc R . . H07B H 0.5115 1.0039 0.0506 0.306 Uiso 1 1 calc R . . C08 C 0.5858(14) 0.9931(12) 0.1125(12) 0.241(10) Uiso 1 1 d DU . . H08A H 0.5549 0.9864 0.1470 0.290 Uiso 1 1 calc R . . H08B H 0.6137 1.0226 0.1185 0.290 Uiso 1 1 calc R . . C09 C 0.6368(15) 0.9273(12) 0.1235(13) 0.239(10) Uiso 1 1 d DU . . H09A H 0.6083 0.8977 0.1190 0.287 Uiso 1 1 calc R . . H09B H 0.6663 0.9337 0.0879 0.287 Uiso 1 1 calc R . . C010 C 0.6866(16) 0.8868(14) 0.1767(12) 0.229(10) Uiso 1 1 d DU . . H01F H 0.6568 0.8785 0.2120 0.275 Uiso 1 1 calc R . . H01G H 0.7135 0.9170 0.1825 0.275 Uiso 1 1 calc R . . C011 C 0.7397(15) 0.8225(14) 0.1865(13) 0.189(10) Uiso 1 1 d DU . . H01C H 0.7663 0.8130 0.2238 0.283 Uiso 1 1 calc R . . H01D H 0.7705 0.8262 0.1525 0.283 Uiso 1 1 calc R . . H01E H 0.7157 0.7876 0.1895 0.283 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 Pt1 0.01437(14) 0.02623(15) 0.02996(15) -0.01027(11) 0.00479(11) -0.00621(11) Pt2 0.02027(15) 0.03694(18) 0.04519(19) -0.01513(14) 0.01235(13) -0.00524(13) Pt3 0.01783(14) 0.02659(15) 0.03345(16) -0.00911(12) 0.00636(11) -0.00339(11) Yb1 0.0442(2) 0.0587(3) 0.0450(2) -0.02553(19) 0.01956(18) -0.01385(19) Yb2 0.0323(2) 0.0417(2) 0.0408(2) 0.00162(16) 0.00179(16) -0.00637(16) Yb3 0.02307(18) 0.02620(18) 0.0643(3) -0.01764(17) 0.00088(16) -0.00390(14) P1 0.0166(8) 0.0259(9) 0.0327(10) -0.0102(8) 0.0051(7) -0.0067(7) P2 0.0196(9) 0.0285(10) 0.0307(10) -0.0087(8) 0.0025(8) -0.0078(7) F1 0.077(6) 0.131(8) 0.148(9) -0.041(7) 0.024(6) -0.051(6) F2 0.164(9) 0.104(6) 0.071(5) -0.010(5) 0.005(5) -0.076(6) F3 0.149(8) 0.096(6) 0.111(7) -0.051(5) 0.042(6) -0.070(6) F4 0.112(6) 0.084(5) 0.058(4) -0.036(4) 0.023(4) -0.035(4) F5 0.261(14) 0.077(6) 0.064(5) -0.023(4) -0.018(7) 0.020(7) F6 0.131(8) 0.267(14) 0.077(5) -0.096(8) 0.065(6) -0.122(9) F16 0.099(6) 0.089(6) 0.122(7) -0.066(5) 0.008(5) -0.004(5) F17 0.136(8) 0.101(7) 0.153(9) -0.074(7) 0.003(7) -0.034(6) F18 0.211(11) 0.083(6) 0.075(5) -0.041(5) -0.035(6) 0.034(7) F19 0.109(7) 0.168(10) 0.188(11) -0.125(9) 0.089(7) -0.073(7) F20 0.221(13) 0.107(7) 0.062(5) -0.022(5) 0.017(6) -0.057(8) F21 0.149(8) 0.080(6) 0.114(7) -0.046(5) 0.041(6) -0.037(6) F28 0.249(16) 0.203(13) 0.102(8) -0.078(9) 0.070(9) -0.120(12) F29 0.076(6) 0.099(7) 0.184(11) -0.029(7) -0.019(6) -0.022(5) F30 0.113(7) 0.060(5) 0.120(7) -0.013(4) 0.000(5) -0.026(4) F37 0.096(7) 0.301(18) 0.216(14) -0.220(15) -0.005(8) 0.038(9) F38 0.266(14) 0.062(5) 0.121(8) -0.059(5) -0.099(9) 0.053(7) F39 0.151(8) 0.069(5) 0.071(5) -0.038(4) -0.036(5) 0.008(5) F40 0.099(5) 0.057(4) 0.063(4) -0.020(3) -0.019(4) 0.013(4) F41 0.053(4) 0.045(3) 0.092(5) -0.012(3) 0.016(3) -0.016(3) F42 0.041(3) 0.038(3) 0.064(3) -0.021(2) -0.004(3) 0.006(2) F46 0.026(3) 0.103(6) 0.205(10) -0.084(7) -0.022(4) 0.008(3) F47 0.071(5) 0.058(4) 0.128(7) -0.009(4) 0.004(5) 0.020(4) F48 0.053(4) 0.062(4) 0.127(7) -0.046(4) 0.010(4) 0.002(3) F49 0.047(3) 0.051(4) 0.138(7) -0.036(4) 0.013(4) -0.025(3) F50 0.056(4) 0.048(4) 0.189(9) -0.058(5) 0.034(5) -0.021(3) F51 0.089(6) 0.041(4) 0.180(9) -0.005(5) -0.026(6) -0.027(4) O1 0.053(4) 0.077(5) 0.048(4) -0.034(4) 0.024(3) -0.030(4) O2 0.048(4) 0.059(4) 0.047(4) -0.024(3) 0.021(3) -0.010(3) O3 0.050(4) 0.108(7) 0.054(4) -0.040(4) 0.014(4) -0.009(4) O4 0.088(6) 0.069(5) 0.067(5) -0.029(4) 0.021(5) 0.006(5) O5 0.072(5) 0.050(4) 0.080(5) -0.024(4) 0.034(4) -0.020(4) O6 0.077(5) 0.061(5) 0.061(5) -0.029(4) 0.008(4) -0.020(4) O7 0.048(4) 0.048(4) 0.057(4) -0.010(3) 0.003(3) -0.013(3) O8 0.045(4) 0.049(4) 0.057(4) 0.003(3) 0.004(3) -0.018(3) O9 0.053(4) 0.073(5) 0.041(4) 0.004(3) 0.002(3) -0.013(4) O10 0.053(4) 0.049(4) 0.045(4) -0.007(3) -0.005(3) -0.002(3) O11 0.031(3) 0.041(4) 0.075(5) -0.005(3) 0.002(3) -0.007(3) O12 0.047(4) 0.046(4) 0.060(4) 0.001(3) -0.006(3) -0.006(3) O13 0.051(4) 0.044(4) 0.073(5) -0.032(4) -0.010(4) 0.003(3) O14 0.022(3) 0.026(3) 0.055(4) -0.004(3) -0.001(3) 0.001(2) O15 0.033(3) 0.033(3) 0.062(4) -0.020(3) -0.002(3) -0.003(3) O16 0.026(3) 0.042(3) 0.067(4) -0.020(3) -0.004(3) 0.001(3) O17 0.033(3) 0.030(3) 0.109(6) -0.027(4) -0.004(4) -0.007(3) O18 0.023(3) 0.034(3) 0.093(5) -0.024(3) -0.006(3) -0.004(2) N1 0.018(3) 0.027(3) 0.044(4) -0.014(3) 0.005(3) -0.004(3) N2 0.021(3) 0.033(4) 0.057(5) -0.019(3) 0.001(3) 0.001(3) N3 0.0194(18) 0.0290(19) 0.035(2) -0.0130(17) 0.0059(16) -0.0049(16) N4 0.018(3) 0.027(3) 0.038(3) -0.014(3) 0.005(3) -0.005(3) N5 0.039(4) 0.056(5) 0.043(4) -0.018(4) 0.017(3) -0.022(4) N6 0.056(5) 0.075(6) 0.042(4) -0.034(4) 0.017(4) -0.029(5) N7 0.038(4) 0.044(4) 0.040(4) -0.013(3) 0.006(3) -0.002(3) N8 0.068(6) 0.069(6) 0.066(6) -0.030(5) -0.031(5) 0.021(5) N9 0.027(4) 0.039(4) 0.033(4) 0.002(3) 0.000(3) 0.000(3) N10 0.037(4) 0.049(4) 0.039(4) -0.002(3) 0.007(3) -0.010(3) N11 0.026(4) 0.034(4) 0.054(5) -0.007(3) 0.008(3) -0.003(3) N12 0.033(4) 0.040(4) 0.068(5) -0.001(4) 0.006(4) -0.001(3) C1 0.028(4) 0.030(4) 0.030(4) -0.014(3) 0.003(3) -0.009(3) C2 0.024(4) 0.034(4) 0.039(4) -0.018(3) 0.004(3) -0.009(3) C3 0.023(4) 0.023(4) 0.035(4) -0.011(3) 0.002(3) -0.008(3) C4 0.020(4) 0.027(4) 0.040(4) -0.011(3) 0.005(3) -0.004(3) C5 0.031(5) 0.049(5) 0.063(6) -0.022(5) 0.015(4) -0.010(4) C6 0.038(5) 0.057(6) 0.057(6) -0.016(5) 0.021(5) -0.017(5) C7 0.036(5) 0.046(5) 0.044(5) -0.018(4) 0.024(4) -0.014(4) C8 0.032(5) 0.048(5) 0.052(5) -0.017(4) 0.018(4) -0.002(4) C9 0.026(4) 0.024(4) 0.032(4) -0.007(3) 0.001(3) -0.005(3) C10 0.025(4) 0.032(4) 0.043(5) -0.004(4) -0.001(4) -0.003(3) C11 0.027(4) 0.031(4) 0.045(5) -0.013(4) 0.006(4) -0.007(3) C12 0.021(4) 0.032(4) 0.050(5) -0.012(4) 0.003(4) 0.001(3) C13 0.020(4) 0.038(4) 0.043(4) -0.022(4) 0.003(3) -0.009(3) C14 0.025(4) 0.027(4) 0.049(5) -0.012(3) 0.006(3) -0.011(3) C15 0.029(4) 0.032(4) 0.048(5) -0.024(4) 0.004(4) -0.010(3) C16 0.024(4) 0.037(4) 0.036(4) -0.018(3) 0.004(3) -0.009(3) C17 0.022(4) 0.029(4) 0.041(4) -0.013(3) 0.007(3) -0.002(3) C22 0.022(4) 0.035(4) 0.045(5) -0.020(4) 0.011(3) -0.008(3) C23 0.024(4) 0.038(4) 0.047(5) -0.018(4) 0.003(4) -0.003(3) C24 0.030(5) 0.046(5) 0.068(6) -0.021(5) -0.003(4) 0.000(4) C25 0.015(4) 0.062(6) 0.080(7) -0.027(6) 0.008(4) -0.002(4) C26 0.021(4) 0.061(6) 0.060(6) -0.023(5) 0.012(4) -0.006(4) C32 0.0193(19) 0.030(2) 0.036(2) -0.0128(17) 0.0050(17) -0.0061(17) C33 0.0203(19) 0.031(2) 0.037(2) -0.0101(18) 0.0046(18) -0.0069(17) C34 0.0213(19) 0.032(2) 0.038(2) -0.0105(18) 0.0038(18) -0.0064(17) C35 0.0200(19) 0.030(2) 0.036(2) -0.0132(18) 0.0041(17) -0.0064(17) C36 0.0195(18) 0.029(2) 0.036(2) -0.0130(17) 0.0055(17) -0.0056(17) C42 0.019(4) 0.040(4) 0.037(4) -0.018(3) 0.003(3) -0.009(3) C43 0.032(4) 0.035(4) 0.032(4) -0.008(3) 0.003(3) -0.015(3) C44 0.027(4) 0.037(4) 0.042(5) -0.011(4) 0.011(3) -0.012(3) C45 0.023(4) 0.045(5) 0.041(5) -0.016(4) 0.010(3) -0.006(4) C46 0.023(4) 0.043(5) 0.044(5) -0.017(4) 0.009(3) -0.007(3) C52 0.062(6) 0.052(6) 0.040(5) -0.019(4) 0.009(4) -0.030(5) C53 0.052(6) 0.043(5) 0.058(6) -0.012(5) 0.005(5) -0.016(5) C54 0.046(6) 0.054(6) 0.066(7) -0.020(5) 0.011(5) -0.007(5) C55 0.032(5) 0.051(6) 0.066(6) -0.020(5) 0.014(4) -0.017(4) C56 0.043(5) 0.052(5) 0.043(5) -0.011(4) 0.015(4) -0.014(4) C62 0.056(6) 0.055(6) 0.039(5) -0.021(4) 0.015(4) -0.022(5) C63 0.112(11) 0.089(9) 0.036(5) -0.018(6) 0.016(6) -0.046(8) C64 0.141(14) 0.109(12) 0.037(6) -0.024(7) 0.023(7) -0.049(11) C65 0.111(11) 0.097(10) 0.045(6) -0.029(7) 0.023(7) -0.036(9) C66 0.077(8) 0.089(9) 0.041(6) -0.023(6) 0.010(5) -0.034(7) C72 0.040(5) 0.045(5) 0.042(5) -0.011(4) 0.002(4) -0.002(4) C73 0.054(6) 0.057(6) 0.039(5) -0.012(4) 0.000(4) 0.008(5) C74 0.060(6) 0.053(6) 0.046(5) -0.017(5) 0.004(5) 0.007(5) C75 0.031(4) 0.041(5) 0.048(5) -0.004(4) 0.009(4) -0.004(4) C76 0.038(5) 0.046(5) 0.034(4) -0.001(4) 0.006(4) -0.005(4) C82 0.039(5) 0.041(5) 0.052(5) -0.012(4) 0.001(4) -0.007(4) C83 0.044(5) 0.048(6) 0.059(6) -0.020(5) -0.004(5) -0.003(4) C84 0.053(6) 0.051(6) 0.068(7) -0.031(5) 0.002(5) -0.002(5) C85 0.048(6) 0.064(7) 0.098(9) -0.037(7) -0.021(6) 0.012(5) C86 0.072(8) 0.064(7) 0.078(8) -0.029(6) -0.032(7) 0.017(6) C92 0.025(4) 0.045(5) 0.031(4) -0.010(4) 0.005(3) -0.010(4) C93 0.030(4) 0.039(4) 0.035(4) -0.011(4) 0.015(3) -0.007(3) C94 0.037(5) 0.034(4) 0.044(5) -0.007(4) 0.007(4) -0.011(4) C95 0.023(4) 0.044(5) 0.034(4) -0.016(4) 0.006(3) -0.008(3) C96 0.029(4) 0.042(5) 0.038(5) -0.007(4) 0.008(4) -0.002(4) C102 0.027(4) 0.055(5) 0.035(4) -0.013(4) 0.005(3) -0.012(4) C103 0.038(5) 0.050(5) 0.034(4) -0.002(4) 0.016(4) -0.005(4) C104 0.037(5) 0.056(6) 0.061(6) -0.010(5) 0.019(5) -0.010(4) C105 0.041(6) 0.085(8) 0.051(6) -0.003(6) 0.021(5) -0.006(5) C106 0.046(6) 0.062(6) 0.046(5) 0.003(5) 0.009(5) -0.011(5) C112 0.044(5) 0.042(5) 0.062(6) -0.005(5) 0.012(5) -0.006(4) C113 0.068(7) 0.052(6) 0.051(6) -0.012(5) 0.003(5) 0.018(5) C114 0.059(6) 0.051(6) 0.050(6) -0.013(5) 0.013(5) 0.008(5) C115 0.025(4) 0.034(4) 0.053(5) -0.007(4) 0.012(4) -0.010(3) C116 0.025(4) 0.031(4) 0.052(5) -0.012(4) 0.006(4) -0.003(3) C122 0.057(6) 0.045(5) 0.063(6) -0.003(4) 0.019(5) 0.006(4) C123 0.094(7) 0.062(6) 0.067(6) 0.011(5) 0.029(5) 0.019(5) C124 0.111(7) 0.065(6) 0.078(6) 0.015(5) 0.027(6) 0.026(6) C125 0.089(6) 0.045(5) 0.089(7) 0.010(5) 0.025(6) 0.013(5) C126 0.056(6) 0.029(4) 0.091(7) 0.003(5) 0.019(5) -0.002(4) C201 0.090(10) 0.083(9) 0.063(7) -0.034(7) 0.013(7) -0.045(8) C202 0.051(6) 0.073(7) 0.057(6) -0.025(6) 0.010(5) -0.017(5) C203 0.069(7) 0.065(7) 0.046(6) -0.027(5) 0.007(5) -0.011(6) C204 0.054(6) 0.059(6) 0.051(6) -0.023(5) 0.006(5) -0.012(5) C205 0.091(9) 0.065(7) 0.049(6) -0.021(6) -0.003(6) -0.008(7) C206 0.089(7) 0.131(8) 0.075(6) -0.041(6) 0.012(6) 0.024(7) C207 0.092(6) 0.127(7) 0.064(5) -0.039(5) 0.011(5) 0.027(6) C208 0.102(6) 0.123(7) 0.064(5) -0.039(5) 0.009(5) 0.037(6) C209 0.108(7) 0.116(7) 0.065(5) -0.042(5) 0.007(5) 0.040(6) C210 0.115(8) 0.109(8) 0.072(6) -0.045(6) 0.003(6) 0.044(7) C211 0.088(10) 0.050(7) 0.155(16) -0.019(8) 0.025(10) -0.026(7) C212 0.068(8) 0.054(7) 0.093(9) -0.010(6) 0.018(7) -0.012(6) C213 0.074(8) 0.046(6) 0.113(11) -0.031(7) 0.001(8) -0.015(6) C214 0.074(8) 0.049(6) 0.085(9) -0.023(6) 0.010(7) -0.014(6) C215 0.114(12) 0.056(7) 0.090(10) -0.039(7) -0.019(9) -0.005(8) C216 0.084(10) 0.074(9) 0.105(11) -0.039(8) 0.025(8) -0.036(8) C217 0.047(6) 0.053(6) 0.056(6) -0.009(5) 0.002(5) -0.016(5) C218 0.057(6) 0.050(6) 0.072(7) -0.010(5) -0.007(6) -0.019(5) C219 0.050(6) 0.048(6) 0.058(6) -0.001(5) 0.000(5) -0.011(5) C220 0.080(9) 0.062(7) 0.077(8) -0.007(6) -0.012(7) -0.015(7) C221 0.146(10) 0.083(8) 0.066(7) -0.024(6) 0.001(7) -0.028(8) C222 0.124(9) 0.084(7) 0.069(6) -0.006(6) -0.005(6) -0.024(7) C223 0.119(8) 0.078(6) 0.075(6) -0.020(6) 0.005(6) -0.022(6) C224 0.103(8) 0.066(6) 0.074(6) -0.018(5) -0.003(6) -0.014(6) C225 0.104(9) 0.068(7) 0.085(7) -0.034(6) -0.007(7) -0.022(6) C226 0.087(4) 0.091(4) 0.123(5) -0.022(4) 0.011(4) -0.012(4) C227 0.086(4) 0.089(4) 0.122(4) -0.022(3) 0.010(3) -0.015(3) C228 0.086(4) 0.087(4) 0.120(4) -0.022(3) 0.008(3) -0.016(3) C229 0.085(4) 0.085(4) 0.117(4) -0.023(3) 0.005(3) -0.017(3) C230 0.084(4) 0.085(4) 0.116(5) -0.024(4) 0.004(4) -0.016(4) C231 0.085(7) 0.079(7) 0.089(7) -0.049(6) -0.008(6) 0.012(6) C232 0.045(5) 0.050(5) 0.065(6) -0.031(4) -0.011(4) 0.003(4) C233 0.044(5) 0.049(5) 0.060(5) -0.024(4) -0.011(4) 0.003(4) C234 0.028(4) 0.037(4) 0.048(5) -0.007(4) 0.001(4) 0.001(3) C235 0.045(5) 0.049(5) 0.059(5) -0.020(4) 0.001(4) -0.002(4) C236 0.061(6) 0.087(7) 0.100(8) -0.035(6) -0.016(6) -0.020(6) C237 0.037(5) 0.050(5) 0.080(6) -0.029(5) 0.005(4) -0.009(4) C238 0.045(5) 0.055(5) 0.090(7) -0.030(5) -0.017(5) -0.008(4) C239 0.032(4) 0.050(5) 0.066(6) -0.019(4) -0.002(4) -0.001(4) C240 0.045(5) 0.056(6) 0.085(7) -0.021(5) -0.001(5) -0.006(4) C241 0.052(5) 0.045(5) 0.096(7) -0.025(5) -0.006(5) -0.021(4) C242 0.048(5) 0.042(5) 0.092(7) -0.020(5) -0.008(5) -0.009(4) C243 0.047(5) 0.053(5) 0.107(8) -0.026(5) -0.009(5) -0.015(4) C244 0.045(5) 0.046(5) 0.086(6) -0.024(5) -0.010(5) -0.012(4) C245 0.056(6) 0.060(6) 0.100(7) -0.035(5) -0.007(5) -0.021(5) C311 0.021(3) 0.027(3) 0.034(3) -0.011(2) 0.004(2) -0.006(2) C312 0.024(3) 0.031(3) 0.040(3) -0.007(3) 0.001(3) -0.005(3) C313 0.026(3) 0.031(3) 0.049(3) -0.007(3) 0.006(3) -0.010(3) C314 0.027(3) 0.031(3) 0.052(3) -0.008(3) 0.002(3) -0.012(3) C315 0.027(3) 0.032(3) 0.045(3) -0.012(3) -0.001(3) -0.010(3) C316 0.025(3) 0.030(3) 0.038(3) -0.010(3) 0.003(3) -0.009(2) C321 0.017(3) 0.029(4) 0.051(4) -0.019(3) 0.005(3) -0.005(3) C322 0.027(4) 0.031(4) 0.063(5) -0.017(4) -0.002(4) -0.005(3) C323 0.040(5) 0.037(4) 0.080(6) -0.014(4) -0.009(4) -0.008(4) C324 0.041(5) 0.038(5) 0.087(7) -0.029(5) 0.009(5) -0.006(4) C325 0.048(5) 0.053(5) 0.075(6) -0.034(5) 0.026(5) -0.020(4) C326 0.034(4) 0.033(4) 0.058(5) -0.017(4) 0.014(4) -0.013(3) C331 0.037(4) 0.032(4) 0.033(4) -0.015(3) 0.004(3) -0.006(3) C332 0.044(5) 0.040(4) 0.047(5) -0.017(4) -0.006(4) -0.008(4) C333 0.060(5) 0.057(5) 0.043(5) -0.022(4) -0.009(4) -0.016(4) C334 0.072(6) 0.067(6) 0.043(5) -0.028(4) 0.006(5) -0.015(5) C335 0.076(6) 0.082(7) 0.043(5) -0.020(5) 0.022(5) -0.032(5) C336 0.046(5) 0.062(5) 0.043(5) -0.023(4) 0.006(4) -0.018(4) C341 0.029(4) 0.033(4) 0.039(4) -0.013(3) -0.005(3) -0.008(3) C342 0.032(4) 0.034(4) 0.037(4) -0.009(3) 0.002(3) -0.008(3) C343 0.023(4) 0.031(4) 0.050(5) -0.011(3) -0.002(3) 0.001(3) C344 0.030(4) 0.029(4) 0.059(5) -0.010(4) -0.015(4) 0.004(3) C345 0.037(4) 0.041(4) 0.040(4) -0.003(3) -0.008(4) -0.012(4) C346 0.030(4) 0.032(4) 0.032(4) -0.004(3) -0.002(3) -0.010(3) C350 0.024(3) 0.029(4) 0.026(3) -0.010(3) 0.004(3) -0.008(3) C01 0.118(9) 0.110(9) 0.103(9) -0.041(7) -0.004(7) -0.031(7) Cl1 0.275(7) 0.232(6) 0.182(6) -0.095(5) 0.045(5) -0.174(6) Cl2 0.181(4) 0.0584(18) 0.0668(19) -0.0178(15) 0.005(2) -0.011(2) C02 0.070(7) 0.074(7) 0.106(8) -0.028(6) 0.011(6) -0.025(6) Cl3 0.079(2) 0.070(2) 0.141(3) -0.026(2) -0.002(2) -0.0140(18) Cl4 0.057(3) 0.089(4) 0.140(6) -0.068(4) 0.019(3) -0.022(3) Cl4' 0.095(6) 0.091(6) 0.153(9) -0.049(6) 0.039(6) -0.032(5) C03 0.170(11) 0.163(11) 0.161(11) -0.049(7) 0.007(7) -0.037(7) Cl6 0.265(8) 0.281(8) 0.266(8) -0.090(6) 0.014(6) -0.049(6) O01 0.135(7) 0.146(7) 0.161(7) -0.048(5) 0.006(5) -0.047(5) O04 0.23(2) 0.23(2) 0.23(2) -0.070(8) 0.008(6) -0.047(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 1.989(8) . ? Pt1 C3 1.991(7) . ? Pt1 P2 2.3059(19) 2_666 ? Pt1 P1 2.3064(19) . ? Pt1 Pt1 3.2208(5) 2_666 ? Pt2 C5 1.950(10) . ? Pt2 C7 1.956(9) . ? Pt2 N2 2.062(7) . ? Pt2 N1 2.062(7) . ? Pt3 C11 1.939(8) . ? Pt3 C9 1.944(8) . ? Pt3 N3 2.064(6) . ? Pt3 N4 2.067(6) . ? Yb1 O5 2.276(8) . ? Yb1 O2 2.281(7) . ? Yb1 O3 2.281(7) . ? Yb1 O4 2.306(9) . ? Yb1 O6 2.306(7) . ? Yb1 O1 2.315(7) . ? Yb1 N6 2.436(9) . ? Yb1 N5 2.476(8) . ? Yb2 O11 2.263(6) . ? Yb2 O9 2.265(7) . ? Yb2 O12 2.298(7) . ? Yb2 O7 2.306(7) . ? Yb2 O10 2.310(7) . ? Yb2 O8 2.316(7) . ? Yb2 N10 2.454(8) . ? Yb2 N9 2.481(6) . ? Yb3 O17 2.274(6) . ? Yb3 O15 2.285(6) . ? Yb3 O14 2.294(5) . ? Yb3 O13 2.298(7) . ? Yb3 O16 2.302(6) . ? Yb3 O18 2.317(6) . ? Yb3 N12 2.457(9) . ? Yb3 N11 2.476(8) . ? P1 C311 1.820(7) . ? P1 C321 1.820(7) . ? P1 C350 1.845(7) . ? P2 C341 1.828(8) . ? P2 C331 1.836(8) . ? P2 C350 1.848(7) . ? P2 Pt1 2.3059(19) 2_666 ? F1 C201 1.308(9) . ? F2 C201 1.306(8) . ? F3 C201 1.309(8) . ? F4 C205 1.311(8) . ? F5 C205 1.313(8) . ? F6 C205 1.309(9) . ? F7 C206 1.309(9) . ? F8 C206 1.337(9) . ? F9 C206 1.284(9) . ? F7' C206 1.302(9) . ? F8' C206 1.345(9) . ? F9' C206 1.295(9) . ? F10 C210 1.324(9) . ? F11 C210 1.329(9) . ? F12 C210 1.314(9) . ? F10' C210 1.313(9) . ? F11' C210 1.298(9) . ? F12' C210 1.311(9) . ? F13 C211 1.301(9) . ? F14 C211 1.310(9) . ? F15 C211 1.313(9) . ? F13' C211 1.305(9) . ? F14' C211 1.307(9) . ? F15' C211 1.320(9) . ? F16 C215 1.305(9) . ? F17 C215 1.302(9) . ? F18 C215 1.319(9) . ? F19 C216 1.314(9) . ? F20 C216 1.310(9) . ? F21 C216 1.309(9) . ? F22 C220 1.334(9) . ? F23 C220 1.318(9) . ? F24 C220 1.298(9) . ? F22' C220 1.332(9) . ? F23' C220 1.331(9) . ? F24' C220 1.288(9) . ? F25 C221 1.319(9) . ? F26 C221 1.294(9) . ? F27 C221 1.322(9) . ? F25' C221 1.308(9) . ? F26' C221 1.300(9) . ? F27' C221 1.317(9) . ? F28 C225 1.311(9) . ? F29 C225 1.305(9) . ? F30 C225 1.315(9) . ? F31 C226 1.322(10) . ? F32 C226 1.325(10) . ? F33 C226 1.296(10) . ? F31' C226 1.309(10) . ? F32' C226 1.321(10) . ? F33' C226 1.292(10) . ? F34 C230 1.290(9) . ? F35 C230 1.325(9) . ? F36 C230 1.286(9) . ? F34' C230 1.299(9) . ? F35' C230 1.333(9) . ? F36' C230 1.292(9) . ? F37 C231 1.318(9) . ? F38 C231 1.309(9) . ? F39 C231 1.304(9) . ? F40 C235 1.329(8) . ? F41 C235 1.323(8) . ? F42 C235 1.337(8) . ? F43 C236 1.282(9) . ? F44 C236 1.335(9) . ? F45 C236 1.305(9) . ? F43' C236 1.287(9) . ? F44' C236 1.332(9) . ? F45' C236 1.343(9) . ? F46 C240 1.311(8) . ? F47 C240 1.320(8) . ? F48 C240 1.316(8) . ? F49 C241 1.322(8) . ? F50 C241 1.315(8) . ? F51 C241 1.318(8) . ? F52 C245 1.281(9) . ? F53 C245 1.320(9) . ? F54 C245 1.314(9) . ? F52' C245 1.299(9) . ? F53' C245 1.337(9) . ? F54' C245 1.318(9) . ? O1 C202 1.218(13) . ? O2 C204 1.263(12) . ? O3 C207 1.235(16) . ? O4 C209 1.207(15) . ? O5 C212 1.246(15) . ? O6 C214 1.264(14) . ? O7 C217 1.278(12) . ? O8 C219 1.246(13) . ? O9 C222 1.369(18) . ? O10 C224 1.236(15) . ? O11 C227 1.243(17) . ? O12 C229 1.213(18) . ? O13 C232 1.274(13) . ? O14 C234 1.261(11) . ? O15 C237 1.233(11) . ? O16 C239 1.271(11) . ? O17 C242 1.241(12) . ? O18 C244 1.246(11) . ? N1 C17 1.348(9) . ? N1 C13 1.353(10) . ? N2 C22 1.345(11) . ? N2 C26 1.352(11) . ? N3 C32 1.350(10) . ? N3 C36 1.351(9) . ? N4 C42 1.354(10) . ? N4 C46 1.354(10) . ? N5 C56 1.339(12) . ? N5 C52 1.344(13) . ? N6 C66 1.371(14) . ? N6 C62 1.371(13) . ? N7 C76 1.333(11) . ? N7 C72 1.354(12) . ? N8 C86 1.327(14) . ? N8 C82 1.360(13) . ? N9 C92 1.335(11) . ? N9 C96 1.336(11) . ? N10 C106 1.353(12) . ? N10 C102 1.353(12) . ? N11 C116 1.327(11) . ? N11 C112 1.349(13) . ? N12 C122 1.331(14) . ? N12 C126 1.364(12) . ? C1 C2 1.226(11) . ? C2 C16 1.419(11) . ? C3 C4 1.229(11) . ? C4 C35 1.423(10) . ? C5 C6 1.201(13) . ? C6 C55 1.425(14) . ? C7 C8 1.196(13) . ? C8 C75 1.437(12) . ? C9 C10 1.214(12) . ? C10 C95 1.429(12) . ? C11 C12 1.227(11) . ? C12 C115 1.436(11) . ? C13 C14 1.385(11) . ? C13 C22 1.469(10) . ? C14 C15 1.377(11) . ? C14 H14A 0.9300 . ? C15 C16 1.405(12) . ? C15 H15A 0.9300 . ? C16 C17 1.402(11) . ? C17 H17A 0.9300 . ? C22 C23 1.395(12) . ? C23 C24 1.403(12) . ? C23 H23A 0.9300 . ? C24 C25 1.358(15) . ? C24 H24A 0.9300 . ? C25 C26 1.393(14) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C32 C33 1.408(11) . ? C32 C42 1.486(10) . ? C33 C34 1.369(11) . ? C33 H33A 0.9300 . ? C34 C35 1.404(11) . ? C34 H34A 0.9300 . ? C35 C36 1.398(11) . ? C36 H36A 0.9300 . ? C42 C43 1.381(11) . ? C43 C44 1.360(11) . ? C43 H43A 0.9300 . ? C44 C45 1.405(12) . ? C44 H44A 0.9300 . ? C45 C46 1.348(12) . ? C45 H45A 0.9300 . ? C46 H46A 0.9300 . ? C52 C53 1.370(15) . ? C52 C62 1.491(13) . ? C53 C54 1.396(15) . ? C53 H53A 0.9300 . ? C54 C55 1.370(15) . ? C54 H54A 0.9300 . ? C55 C56 1.391(13) . ? C56 H56A 0.9300 . ? C62 C63 1.370(15) . ? C63 C64 1.364(18) . ? C63 H63A 0.9300 . ? C64 C65 1.37(2) . ? C64 H64A 0.9300 . ? C65 C66 1.372(17) . ? C65 H65A 0.9300 . ? C66 H66A 0.9300 . ? C72 C73 1.401(14) . ? C72 C82 1.475(13) . ? C73 C74 1.377(14) . ? C73 H73A 0.9300 . ? C74 C75 1.405(14) . ? C74 H74A 0.9300 . ? C75 C76 1.373(13) . ? C76 H76A 0.9300 . ? C82 C83 1.353(14) . ? C83 C84 1.402(14) . ? C83 H83A 0.9300 . ? C84 C85 1.381(16) . ? C84 H84A 0.9300 . ? C85 C86 1.356(17) . ? C85 H85A 0.9300 . ? C86 H86A 0.9300 . ? C92 C93 1.390(12) . ? C92 C102 1.486(11) . ? C93 C94 1.372(12) . ? C93 H93A 0.9300 . ? C94 C95 1.390(12) . ? C94 H94A 0.9300 . ? C95 C96 1.417(12) . ? C96 H96A 0.9300 . ? C102 C103 1.375(12) . ? C103 C104 1.392(13) . ? C103 H10B 0.9300 . ? C104 C105 1.340(15) . ? C104 H10C 0.9300 . ? C105 C106 1.388(15) . ? C105 H10D 0.9300 . ? C106 H10E 0.9300 . ? C112 C113 1.394(15) . ? C112 C122 1.472(14) . ? C113 C114 1.375(14) . ? C113 H11B 0.9300 . ? C114 C115 1.378(14) . ? C114 H11C 0.9300 . ? C115 C116 1.394(12) . ? C116 H11D 0.9300 . ? C122 C123 1.390(17) . ? C123 C124 1.359(17) . ? C123 H12B 0.9300 . ? C124 C125 1.36(2) . ? C124 H12C 0.9300 . ? C125 C126 1.337(18) . ? C125 H12D 0.9300 . ? C126 H12E 0.9300 . ? C201 C202 1.531(16) . ? C202 C203 1.440(15) . ? C203 C204 1.369(16) . ? C203 H20A 0.9300 . ? C204 C205 1.521(14) . ? C206 C207 1.55(2) . ? C207 C208 1.38(2) . ? C208 C209 1.39(2) . ? C208 H20B 0.9300 . ? C209 C210 1.61(2) . ? C211 C212 1.527(19) . ? C212 C213 1.428(19) . ? C213 C214 1.344(19) . ? C213 H21A 0.9300 . ? C214 C215 1.528(17) . ? C216 C217 1.535(17) . ? C217 C218 1.353(15) . ? C218 C219 1.389(17) . ? C218 H21B 0.9300 . ? C219 C220 1.570(15) . ? C221 C222 1.58(2) . ? C222 C223 1.36(2) . ? C223 C224 1.43(2) . ? C223 H22A 0.9300 . ? C224 C225 1.524(18) . ? C226 C227 1.61(2) . ? C227 C228 1.41(2) . ? C228 C229 1.35(2) . ? C228 H22B 0.9300 . ? C229 C230 1.53(2) . ? C231 C232 1.523(15) . ? C232 C233 1.371(14) . ? C233 C234 1.391(13) . ? C233 H23B 0.9300 . ? C234 C235 1.535(12) . ? C236 C237 1.512(15) . ? C237 C238 1.415(15) . ? C238 C239 1.365(14) . ? C238 H23C 0.9300 . ? C239 C240 1.541(14) . ? C241 C242 1.558(14) . ? C242 C243 1.384(16) . ? C243 C244 1.374(15) . ? C243 H24B 0.9300 . ? C244 C245 1.543(15) . ? C311 C316 1.403(11) . ? C311 C312 1.409(11) . ? C312 C313 1.386(11) . ? C312 H31A 0.9300 . ? C313 C314 1.386(12) . ? C313 H31B 0.9300 . ? C314 C315 1.401(12) . ? C314 H31C 0.9300 . ? C315 C316 1.371(11) . ? C315 H31D 0.9300 . ? C316 H31E 0.9300 . ? C321 C322 1.394(13) . ? C321 C326 1.399(12) . ? C322 C323 1.371(13) . ? C322 H32A 0.9300 . ? C323 C324 1.371(16) . ? C323 H32B 0.9300 . ? C324 C325 1.372(16) . ? C324 H32C 0.9300 . ? C325 C326 1.385(13) . ? C325 H32D 0.9300 . ? C326 H32E 0.9300 . ? C331 C336 1.372(13) . ? C331 C332 1.377(12) . ? C332 C333 1.391(13) . ? C332 H33B 0.9300 . ? C333 C334 1.373(15) . ? C333 H33C 0.9300 . ? C334 C335 1.388(16) . ? C334 H33D 0.9300 . ? C335 C336 1.380(14) . ? C335 H33E 0.9300 . ? C336 H33F 0.9300 . ? C341 C342 1.379(12) . ? C341 C346 1.396(11) . ? C342 C343 1.384(11) . ? C342 H34B 0.9300 . ? C343 C344 1.383(13) . ? C343 H34C 0.9300 . ? C344 C345 1.394(13) . ? C344 H34D 0.9300 . ? C345 C346 1.396(12) . ? C345 H34E 0.9300 . ? C346 H34F 0.9300 . ? C350 H35A 0.9700 . ? C350 H35B 0.9700 . ? C01 Cl2 1.761(9) . ? C01 Cl1 1.797(9) . ? C01 H01A 0.9700 . ? C01 H01B 0.9700 . ? C02 Cl4' 1.653(15) . ? C02 Cl3 1.753(8) . ? C02 Cl4 1.792(9) . ? C03 Cl5' 1.748(10) . ? C03 Cl6 1.754(10) . ? C03 Cl5 1.758(10) . ? C04 Cl7 1.56(5) . ? C04 Cl8 1.98(5) . ? C04 H04A 0.9700 . ? C04 H04B 0.9700 . ? C05 Cl9 1.765(10) . ? C05 Cl9' 1.770(10) . ? C05 Cl10 1.770(10) . ? C06 C07 1.518(10) . ? C06 H06A 0.9600 . ? C06 H06B 0.9600 . ? C06 H06C 0.9600 . ? C07 C08 1.521(10) . ? C07 H07A 0.9700 . ? C07 H07B 0.9700 . ? C08 C09 1.526(10) . ? C08 H08A 0.9700 . ? C08 H08B 0.9700 . ? C09 C010 1.513(10) . ? C09 H09A 0.9700 . ? C09 H09B 0.9700 . ? C010 C011 1.524(10) . ? C010 H01F 0.9700 . ? C010 H01G 0.9700 . ? C011 H01C 0.9600 . ? C011 H01D 0.9600 . ? C011 H01E 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Pt1 C3 175.3(3) . . ? C1 Pt1 P2 84.0(2) . 2_666 ? C3 Pt1 P2 98.4(2) . 2_666 ? C1 Pt1 P1 92.6(2) . . ? C3 Pt1 P1 85.1(2) . . ? P2 Pt1 P1 176.23(6) 2_666 . ? C1 Pt1 Pt1 76.6(2) . 2_666 ? C3 Pt1 Pt1 107.5(2) . 2_666 ? P2 Pt1 Pt1 87.38(5) 2_666 2_666 ? P1 Pt1 Pt1 90.22(5) . 2_666 ? C5 Pt2 C7 88.7(4) . . ? C5 Pt2 N2 95.9(4) . . ? C7 Pt2 N2 174.9(3) . . ? C5 Pt2 N1 172.4(3) . . ? C7 Pt2 N1 96.4(3) . . ? N2 Pt2 N1 79.2(3) . . ? C11 Pt3 C9 90.4(3) . . ? C11 Pt3 N3 174.0(3) . . ? C9 Pt3 N3 94.0(3) . . ? C11 Pt3 N4 97.1(3) . . ? C9 Pt3 N4 170.2(3) . . ? N3 Pt3 N4 78.9(2) . . ? O5 Yb1 O2 82.2(3) . . ? O5 Yb1 O3 139.1(3) . . ? O2 Yb1 O3 113.5(3) . . ? O5 Yb1 O4 74.8(3) . . ? O2 Yb1 O4 75.6(3) . . ? O3 Yb1 O4 73.4(3) . . ? O5 Yb1 O6 73.8(3) . . ? O2 Yb1 O6 149.9(3) . . ? O3 Yb1 O6 76.2(3) . . ? O4 Yb1 O6 80.8(3) . . ? O5 Yb1 O1 146.5(2) . . ? O2 Yb1 O1 73.1(2) . . ? O3 Yb1 O1 73.1(3) . . ? O4 Yb1 O1 118.8(3) . . ? O6 Yb1 O1 135.7(3) . . ? O5 Yb1 N6 112.1(3) . . ? O2 Yb1 N6 134.0(3) . . ? O3 Yb1 N6 84.6(3) . . ? O4 Yb1 N6 149.2(3) . . ? O6 Yb1 N6 73.2(3) . . ? O1 Yb1 N6 72.8(3) . . ? O5 Yb1 N5 73.2(3) . . ? O2 Yb1 N5 78.9(2) . . ? O3 Yb1 N5 144.6(3) . . ? O4 Yb1 N5 141.3(3) . . ? O6 Yb1 N5 110.2(3) . . ? O1 Yb1 N5 79.9(2) . . ? N6 Yb1 N5 65.5(3) . . ? O11 Yb2 O9 119.3(3) . . ? O11 Yb2 O12 74.0(2) . . ? O9 Yb2 O12 74.8(3) . . ? O11 Yb2 O7 75.7(3) . . ? O9 Yb2 O7 144.2(3) . . ? O12 Yb2 O7 79.5(3) . . ? O11 Yb2 O10 74.0(3) . . ? O9 Yb2 O10 73.5(3) . . ? O12 Yb2 O10 114.2(2) . . ? O7 Yb2 O10 141.1(2) . . ? O11 Yb2 O8 138.2(3) . . ? O9 Yb2 O8 76.1(3) . . ? O12 Yb2 O8 73.7(2) . . ? O7 Yb2 O8 73.0(3) . . ? O10 Yb2 O8 144.7(3) . . ? O11 Yb2 N10 142.0(2) . . ? O9 Yb2 N10 78.3(3) . . ? O12 Yb2 N10 143.4(3) . . ? O7 Yb2 N10 110.7(3) . . ? O10 Yb2 N10 80.6(3) . . ? O8 Yb2 N10 76.0(3) . . ? O11 Yb2 N9 80.7(2) . . ? O9 Yb2 N9 135.7(3) . . ? O12 Yb2 N9 148.2(3) . . ? O7 Yb2 N9 75.8(2) . . ? O10 Yb2 N9 75.7(2) . . ? O8 Yb2 N9 116.7(2) . . ? N10 Yb2 N9 65.8(2) . . ? O17 Yb3 O15 144.1(2) . . ? O17 Yb3 O14 140.8(2) . . ? O15 Yb3 O14 74.7(2) . . ? O17 Yb3 O13 77.4(3) . . ? O15 Yb3 O13 119.3(2) . . ? O14 Yb3 O13 75.2(2) . . ? O17 Yb3 O16 81.9(2) . . ? O15 Yb3 O16 74.1(2) . . ? O14 Yb3 O16 115.9(2) . . ? O13 Yb3 O16 73.8(2) . . ? O17 Yb3 O18 74.4(2) . . ? O15 Yb3 O18 136.8(2) . . ? O14 Yb3 O18 73.4(2) . . ? O13 Yb3 O18 79.3(3) . . ? O16 Yb3 O18 147.3(2) . . ? O17 Yb3 N12 72.1(3) . . ? O15 Yb3 N12 76.7(3) . . ? O14 Yb3 N12 143.3(3) . . ? O13 Yb3 N12 140.2(3) . . ? O16 Yb3 N12 77.0(3) . . ? O18 Yb3 N12 115.3(3) . . ? O17 Yb3 N11 110.0(3) . . ? O15 Yb3 N11 71.3(2) . . ? O14 Yb3 N11 83.5(2) . . ? O13 Yb3 N11 151.6(2) . . ? O16 Yb3 N11 133.6(2) . . ? O18 Yb3 N11 76.7(2) . . ? N12 Yb3 N11 65.7(3) . . ? C311 P1 C321 99.5(3) . . ? C311 P1 C350 103.8(3) . . ? C321 P1 C350 108.5(4) . . ? C311 P1 Pt1 114.9(2) . . ? C321 P1 Pt1 120.5(3) . . ? C350 P1 Pt1 108.2(2) . . ? C341 P2 C331 101.7(4) . . ? C341 P2 C350 103.2(3) . . ? C331 P2 C350 105.8(4) . . ? C341 P2 Pt1 124.3(3) . 2_666 ? C331 P2 Pt1 108.0(3) . 2_666 ? C350 P2 Pt1 112.2(2) . 2_666 ? C202 O1 Yb1 135.4(7) . . ? C204 O2 Yb1 134.8(7) . . ? C207 O3 Yb1 131.7(11) . . ? C209 O4 Yb1 134.4(10) . . ? C212 O5 Yb1 132.8(8) . . ? C214 O6 Yb1 134.0(8) . . ? C217 O7 Yb2 129.0(7) . . ? C219 O8 Yb2 128.8(7) . . ? C222 O9 Yb2 132.9(8) . . ? C224 O10 Yb2 139.0(8) . . ? C227 O11 Yb2 133.0(9) . . ? C229 O12 Yb2 132.7(10) . . ? C232 O13 Yb3 133.0(6) . . ? C234 O14 Yb3 129.9(6) . . ? C237 O15 Yb3 134.7(6) . . ? C239 O16 Yb3 133.1(6) . . ? C242 O17 Yb3 133.6(7) . . ? C244 O18 Yb3 132.3(6) . . ? C17 N1 C13 119.4(7) . . ? C17 N1 Pt2 125.8(5) . . ? C13 N1 Pt2 114.5(5) . . ? C22 N2 C26 120.5(8) . . ? C22 N2 Pt2 115.2(5) . . ? C26 N2 Pt2 124.2(7) . . ? C32 N3 C36 119.8(6) . . ? C32 N3 Pt3 115.4(5) . . ? C36 N3 Pt3 124.6(5) . . ? C42 N4 C46 118.4(7) . . ? C42 N4 Pt3 115.7(5) . . ? C46 N4 Pt3 125.6(5) . . ? C56 N5 C52 118.4(9) . . ? C56 N5 Yb1 120.8(6) . . ? C52 N5 Yb1 120.8(6) . . ? C66 N6 C62 117.3(10) . . ? C66 N6 Yb1 120.5(8) . . ? C62 N6 Yb1 121.6(6) . . ? C76 N7 C72 117.4(8) . . ? C86 N8 C82 117.2(10) . . ? C92 N9 C96 119.4(7) . . ? C92 N9 Yb2 119.1(5) . . ? C96 N9 Yb2 120.9(5) . . ? C106 N10 C102 117.6(8) . . ? C106 N10 Yb2 121.2(6) . . ? C102 N10 Yb2 121.2(6) . . ? C116 N11 C112 119.3(8) . . ? C116 N11 Yb3 122.1(6) . . ? C112 N11 Yb3 117.7(6) . . ? C122 N12 C126 117.1(10) . . ? C122 N12 Yb3 120.0(6) . . ? C126 N12 Yb3 122.3(8) . . ? C2 C1 Pt1 179.4(8) . . ? C1 C2 C16 171.9(9) . . ? C4 C3 Pt1 171.4(6) . . ? C3 C4 C35 175.6(9) . . ? C6 C5 Pt2 173.1(9) . . ? C5 C6 C55 172.5(11) . . ? C8 C7 Pt2 175.6(8) . . ? C7 C8 C75 171.8(10) . . ? C10 C9 Pt3 171.2(7) . . ? C9 C10 C95 171.7(8) . . ? C12 C11 Pt3 174.2(7) . . ? C11 C12 C115 171.6(9) . . ? N1 C13 C14 120.6(7) . . ? N1 C13 C22 115.9(7) . . ? C14 C13 C22 123.5(7) . . ? C15 C14 C13 120.1(8) . . ? C15 C14 H14A 120.0 . . ? C13 C14 H14A 120.0 . . ? C14 C15 C16 120.4(8) . . ? C14 C15 H15A 119.8 . . ? C16 C15 H15A 119.8 . . ? C17 C16 C15 116.1(7) . . ? C17 C16 C2 122.2(7) . . ? C15 C16 C2 121.7(7) . . ? N1 C17 C16 123.3(7) . . ? N1 C17 H17A 118.3 . . ? C16 C17 H17A 118.3 . . ? N2 C22 C23 120.9(7) . . ? N2 C22 C13 115.0(7) . . ? C23 C22 C13 124.1(8) . . ? C22 C23 C24 118.3(8) . . ? C22 C23 H23A 120.9 . . ? C24 C23 H23A 120.9 . . ? C25 C24 C23 120.1(9) . . ? C25 C24 H24A 120.0 . . ? C23 C24 H24A 120.0 . . ? C24 C25 C26 119.7(8) . . ? C24 C25 H25A 120.2 . . ? C26 C25 H25A 120.2 . . ? N2 C26 C25 120.5(9) . . ? N2 C26 H26A 119.7 . . ? C25 C26 H26A 119.7 . . ? N3 C32 C33 120.4(7) . . ? N3 C32 C42 115.4(6) . . ? C33 C32 C42 124.1(7) . . ? C34 C33 C32 119.4(7) . . ? C34 C33 H33A 120.3 . . ? C32 C33 H33A 120.3 . . ? C33 C34 C35 120.5(7) . . ? C33 C34 H34A 119.8 . . ? C35 C34 H34A 119.8 . . ? C36 C35 C34 117.2(7) . . ? C36 C35 C4 120.5(7) . . ? C34 C35 C4 122.3(7) . . ? N3 C36 C35 122.4(7) . . ? N3 C36 H36A 118.8 . . ? C35 C36 H36A 118.8 . . ? N4 C42 C43 121.2(7) . . ? N4 C42 C32 114.4(7) . . ? C43 C42 C32 124.4(7) . . ? C44 C43 C42 120.3(8) . . ? C44 C43 H43A 119.8 . . ? C42 C43 H43A 119.8 . . ? C43 C44 C45 118.1(8) . . ? C43 C44 H44A 120.9 . . ? C45 C44 H44A 120.9 . . ? C46 C45 C44 119.6(7) . . ? C46 C45 H45A 120.2 . . ? C44 C45 H45A 120.2 . . ? C45 C46 N4 122.4(8) . . ? C45 C46 H46A 118.8 . . ? N4 C46 H46A 118.8 . . ? N5 C52 C53 121.2(9) . . ? N5 C52 C62 116.1(9) . . ? C53 C52 C62 122.7(9) . . ? C52 C53 C54 119.6(10) . . ? C52 C53 H53A 120.2 . . ? C54 C53 H53A 120.2 . . ? C55 C54 C53 120.2(10) . . ? C55 C54 H54A 119.9 . . ? C53 C54 H54A 119.9 . . ? C54 C55 C56 116.3(10) . . ? C54 C55 C6 122.5(9) . . ? C56 C55 C6 121.1(10) . . ? N5 C56 C55 124.3(9) . . ? N5 C56 H56A 117.9 . . ? C55 C56 H56A 117.9 . . ? C63 C62 N6 121.0(10) . . ? C63 C62 C52 124.2(11) . . ? N6 C62 C52 114.7(9) . . ? C64 C63 C62 120.0(14) . . ? C64 C63 H63A 120.0 . . ? C62 C63 H63A 120.0 . . ? C63 C64 C65 120.7(13) . . ? C63 C64 H64A 119.6 . . ? C65 C64 H64A 119.6 . . ? C66 C65 C64 117.7(13) . . ? C66 C65 H65A 121.2 . . ? C64 C65 H65A 121.2 . . ? N6 C66 C65 123.1(13) . . ? N6 C66 H66A 118.4 . . ? C65 C66 H66A 118.4 . . ? N7 C72 C73 120.8(8) . . ? N7 C72 C82 116.6(8) . . ? C73 C72 C82 122.5(8) . . ? C74 C73 C72 120.1(9) . . ? C74 C73 H73A 119.9 . . ? C72 C73 H73A 119.9 . . ? C73 C74 C75 119.3(9) . . ? C73 C74 H74A 120.4 . . ? C75 C74 H74A 120.4 . . ? C76 C75 C74 116.3(8) . . ? C76 C75 C8 119.9(8) . . ? C74 C75 C8 123.7(9) . . ? N7 C76 C75 126.1(8) . . ? N7 C76 H76A 117.0 . . ? C75 C76 H76A 117.0 . . ? C83 C82 N8 122.1(9) . . ? C83 C82 C72 122.3(9) . . ? N8 C82 C72 115.6(9) . . ? C82 C83 C84 119.8(10) . . ? C82 C83 H83A 120.1 . . ? C84 C83 H83A 120.1 . . ? C85 C84 C83 117.7(10) . . ? C85 C84 H84A 121.1 . . ? C83 C84 H84A 121.1 . . ? C86 C85 C84 118.7(10) . . ? C86 C85 H85A 120.6 . . ? C84 C85 H85A 120.6 . . ? N8 C86 C85 124.5(11) . . ? N8 C86 H86A 117.8 . . ? C85 C86 H86A 117.8 . . ? N9 C92 C93 120.5(7) . . ? N9 C92 C102 117.3(7) . . ? C93 C92 C102 122.1(8) . . ? C94 C93 C92 120.7(8) . . ? C94 C93 H93A 119.7 . . ? C92 C93 H93A 119.7 . . ? C93 C94 C95 119.9(8) . . ? C93 C94 H94A 120.1 . . ? C95 C94 H94A 120.1 . . ? C94 C95 C96 116.0(8) . . ? C94 C95 C10 122.7(8) . . ? C96 C95 C10 121.3(7) . . ? N9 C96 C95 123.5(8) . . ? N9 C96 H96A 118.2 . . ? C95 C96 H96A 118.2 . . ? N10 C102 C103 122.5(8) . . ? N10 C102 C92 115.1(7) . . ? C103 C102 C92 122.4(8) . . ? C102 C103 C104 118.6(9) . . ? C102 C103 H10B 120.7 . . ? C104 C103 H10B 120.7 . . ? C105 C104 C103 119.6(9) . . ? C105 C104 H10C 120.2 . . ? C103 C104 H10C 120.2 . . ? C104 C105 C106 119.8(10) . . ? C104 C105 H10D 120.1 . . ? C106 C105 H10D 120.1 . . ? N10 C106 C105 121.9(9) . . ? N10 C106 H10E 119.1 . . ? C105 C106 H10E 119.1 . . ? N11 C112 C113 120.2(9) . . ? N11 C112 C122 117.4(10) . . ? C113 C112 C122 122.4(10) . . ? C114 C113 C112 119.5(10) . . ? C114 C113 H11B 120.2 . . ? C112 C113 H11B 120.2 . . ? C113 C114 C115 120.5(10) . . ? C113 C114 H11C 119.7 . . ? C115 C114 H11C 119.7 . . ? C114 C115 C116 116.6(8) . . ? C114 C115 C12 120.8(9) . . ? C116 C115 C12 122.5(8) . . ? N11 C116 C115 123.7(9) . . ? N11 C116 H11D 118.1 . . ? C115 C116 H11D 118.1 . . ? N12 C122 C123 120.8(10) . . ? N12 C122 C112 115.9(10) . . ? C123 C122 C112 123.3(11) . . ? C124 C123 C122 119.5(14) . . ? C124 C123 H12B 120.3 . . ? C122 C123 H12B 120.3 . . ? C123 C124 C125 120.4(14) . . ? C123 C124 H12C 119.8 . . ? C125 C124 H12C 119.8 . . ? C126 C125 C124 117.3(11) . . ? C126 C125 H12D 121.4 . . ? C124 C125 H12D 121.4 . . ? C125 C126 N12 124.8(13) . . ? C125 C126 H12E 117.6 . . ? N12 C126 H12E 117.6 . . ? F2 C201 F1 108.6(10) . . ? F2 C201 F3 106.0(10) . . ? F1 C201 F3 107.1(10) . . ? F2 C201 C202 110.2(8) . . ? F1 C201 C202 111.5(9) . . ? F3 C201 C202 113.1(9) . . ? O1 C202 C203 127.1(11) . . ? O1 C202 C201 116.7(9) . . ? C203 C202 C201 116.1(9) . . ? C204 C203 C202 118.9(10) . . ? C204 C203 H20A 120.5 . . ? C202 C203 H20A 120.5 . . ? O2 C204 C203 128.6(10) . . ? O2 C204 C205 113.2(9) . . ? C203 C204 C205 118.1(9) . . ? F6 C205 F4 106.7(9) . . ? F6 C205 F5 106.0(12) . . ? F4 C205 F5 104.7(8) . . ? F6 C205 C204 112.1(8) . . ? F4 C205 C204 114.6(9) . . ? F5 C205 C204 112.0(9) . . ? F9 C206 F9' 131.5(16) . . ? F9 C206 F7' 67.1(12) . . ? F9' C206 F7' 108.6(12) . . ? F9 C206 F7 110.4(13) . . ? F9' C206 F7 27.4(9) . . ? F7' C206 F7 120.8(18) . . ? F9 C206 F8 105.3(12) . . ? F9' C206 F8 81.8(11) . . ? F7' C206 F8 38.3(11) . . ? F7 C206 F8 105.3(11) . . ? F9 C206 F8' 40.2(10) . . ? F9' C206 F8' 105.0(11) . . ? F7' C206 F8' 103.8(12) . . ? F7 C206 F8' 78.1(11) . . ? F8 C206 F8' 138.6(17) . . ? F9 C206 C207 114.5(14) . . ? F9' C206 C207 109.3(13) . . ? F7' C206 C207 118.7(17) . . ? F7 C206 C207 115.1(13) . . ? F8 C206 C207 105.1(16) . . ? F8' C206 C207 110.6(14) . . ? O3 C207 C208 129.3(15) . . ? O3 C207 C206 114.2(15) . . ? C208 C207 C206 116.4(12) . . ? C207 C208 C209 120.7(13) . . ? C207 C208 H20B 119.7 . . ? C209 C208 H20B 119.7 . . ? O4 C209 C208 125.8(16) . . ? O4 C209 C210 114.1(13) . . ? C208 C209 C210 120.1(12) . . ? F11' C210 F12' 111.7(13) . . ? F11' C210 F10' 115.1(13) . . ? F12' C210 F10' 109.3(12) . . ? F11' C210 F12 86.1(14) . . ? F12' C210 F12 121.4(18) . . ? F10' C210 F12 29.1(11) . . ? F11' C210 F10 27.1(12) . . ? F12' C210 F10 86.0(12) . . ? F10' C210 F10 135.5(17) . . ? F12 C210 F10 107.2(12) . . ? F11' C210 F11 134.7(17) . . ? F12' C210 F11 23.6(11) . . ? F10' C210 F11 91.0(13) . . ? F12 C210 F11 111.2(12) . . ? F10 C210 F11 109.5(12) . . ? F11' C210 C209 105.7(17) . . ? F12' C210 C209 111.5(14) . . ? F10' C210 C209 103.2(16) . . ? F12 C210 C209 116.3(14) . . ? F10 C210 C209 109.5(14) . . ? F11 C210 C209 103.1(15) . . ? F13 C211 F13' 122.4(19) . . ? F13 C211 F14' 60.2(11) . . ? F13' C211 F14' 106.8(12) . . ? F13 C211 F14 105.5(13) . . ? F13' C211 F14 36.5(10) . . ? F14' C211 F14 129.9(17) . . ? F13 C211 F15 105.5(12) . . ? F13' C211 F15 67.6(11) . . ? F14' C211 F15 48.8(10) . . ? F14 C211 F15 103.0(12) . . ? F13 C211 F15' 42.7(11) . . ? F13' C211 F15' 104.6(12) . . ? F14' C211 F15' 102.0(12) . . ? F14 C211 F15' 72.3(11) . . ? F15 C211 F15' 139.0(18) . . ? F13 C211 C212 118.4(15) . . ? F13' C211 C212 117.5(16) . . ? F14' C211 C212 114.4(13) . . ? F14 C211 C212 114.1(14) . . ? F15 C211 C212 108.9(15) . . ? F15' C211 C212 110.0(14) . . ? O5 C212 C213 126.8(12) . . ? O5 C212 C211 113.5(12) . . ? C213 C212 C211 119.7(11) . . ? C214 C213 C212 121.7(11) . . ? C214 C213 H21A 119.2 . . ? C212 C213 H21A 119.2 . . ? O6 C214 C213 126.5(12) . . ? O6 C214 C215 111.6(11) . . ? C213 C214 C215 121.8(11) . . ? F17 C215 F16 106.0(10) . . ? F17 C215 F18 108.1(11) . . ? F16 C215 F18 105.9(11) . . ? F17 C215 C214 113.3(10) . . ? F16 C215 C214 111.3(9) . . ? F18 C215 C214 111.9(9) . . ? F21 C216 F20 108.5(11) . . ? F21 C216 F19 107.3(10) . . ? F20 C216 F19 106.4(12) . . ? F21 C216 C217 112.5(10) . . ? F20 C216 C217 111.0(9) . . ? F19 C216 C217 110.9(9) . . ? O7 C217 C218 127.6(11) . . ? O7 C217 C216 112.8(9) . . ? C218 C217 C216 119.5(10) . . ? C217 C218 C219 121.3(11) . . ? C217 C218 H21B 119.3 . . ? C219 C218 H21B 119.3 . . ? O8 C219 C218 127.3(10) . . ? O8 C219 C220 112.8(9) . . ? C218 C219 C220 119.9(10) . . ? F24' C220 F24 127.8(13) . . ? F24' C220 F23 78.0(10) . . ? F24 C220 F23 110.0(11) . . ? F24' C220 F23' 109.5(11) . . ? F24 C220 F23' 25.9(9) . . ? F23 C220 F23' 128.9(15) . . ? F24' C220 F22' 108.7(10) . . ? F24 C220 F22' 81.2(10) . . ? F23 C220 F22' 33.3(9) . . ? F23' C220 F22' 105.2(10) . . ? F24' C220 F22 30.0(7) . . ? F24 C220 F22 107.2(10) . . ? F23 C220 F22 106.1(10) . . ? F23' C220 F22 83.7(10) . . ? F22' C220 F22 132.4(13) . . ? F24' C220 C219 112.9(10) . . ? F24 C220 C219 110.8(11) . . ? F23 C220 C219 112.3(12) . . ? F23' C220 C219 110.4(12) . . ? F22' C220 C219 109.9(12) . . ? F22 C220 C219 110.2(10) . . ? F26 C221 F26' 134.7(15) . . ? F26 C221 F25' 80.7(11) . . ? F26' C221 F25' 113.9(12) . . ? F26 C221 F27' 31.2(9) . . ? F26' C221 F27' 110.3(11) . . ? F25' C221 F27' 110.1(11) . . ? F26 C221 F25 110.3(11) . . ? F26' C221 F25 31.2(9) . . ? F25' C221 F25 138.1(16) . . ? F27' C221 F25 81.3(10) . . ? F26 C221 F27 109.9(11) . . ? F26' C221 F27 82.5(11) . . ? F25' C221 F27 32.8(10) . . ? F27' C221 F27 133.8(17) . . ? F25 C221 F27 111.1(12) . . ? F26 C221 C222 105.5(13) . . ? F26' C221 C222 110.5(13) . . ? F25' C221 C222 105.5(15) . . ? F27' C221 C222 106.1(14) . . ? F25 C221 C222 109.6(13) . . ? F27 C221 C222 110.3(15) . . ? C223 C222 O9 127.9(14) . . ? C223 C222 C221 121.2(14) . . ? O9 C222 C221 110.9(12) . . ? C222 C223 C224 120.7(15) . . ? C222 C223 H22A 119.7 . . ? C224 C223 H22A 119.7 . . ? O10 C224 C223 124.6(14) . . ? O10 C224 C225 117.5(12) . . ? C223 C224 C225 117.8(12) . . ? F29 C225 F28 101.5(12) . . ? F29 C225 F30 107.3(10) . . ? F28 C225 F30 105.2(11) . . ? F29 C225 C224 115.7(10) . . ? F28 C225 C224 113.5(11) . . ? F30 C225 C224 112.5(10) . . ? F33' C226 F33 128(2) . . ? F33' C226 F31' 115.1(15) . . ? F33 C226 F31' 83.5(17) . . ? F33' C226 F32' 111.1(14) . . ? F33 C226 F32' 23.6(16) . . ? F31' C226 F32' 106.4(13) . . ? F33' C226 F31 22.8(13) . . ? F33 C226 F31 109.5(14) . . ? F31' C226 F31 132(2) . . ? F32' C226 F31 89.7(16) . . ? F33' C226 F32 85.8(16) . . ? F33 C226 F32 112.1(15) . . ? F31' C226 F32 31.8(15) . . ? F32' C226 F32 132(2) . . ? F31 C226 F32 106.5(13) . . ? F33' C226 C227 108.7(18) . . ? F33 C226 C227 112(2) . . ? F31' C226 C227 105(2) . . ? F32' C226 C227 110(2) . . ? F31 C226 C227 111.2(17) . . ? F32 C226 C227 105(2) . . ? O11 C227 C228 128.9(16) . . ? O11 C227 C226 111.2(13) . . ? C228 C227 C226 119.9(14) . . ? C229 C228 C227 118.4(17) . . ? C229 C228 H22B 120.8 . . ? C227 C228 H22B 120.8 . . ? O12 C229 C228 130.1(16) . . ? O12 C229 C230 111.2(14) . . ? C228 C229 C230 118.7(15) . . ? F36 C230 F34 107.2(12) . . ? F36 C230 F36' 127.3(14) . . ? F34 C230 F36' 61.1(10) . . ? F36 C230 F34' 36.1(9) . . ? F34 C230 F34' 127.1(17) . . ? F36' C230 F34' 106.4(12) . . ? F36 C230 F35 104.6(11) . . ? F34 C230 F35 101.4(11) . . ? F36' C230 F35 42.5(9) . . ? F34' C230 F35 71.3(11) . . ? F36 C230 F35' 70.4(11) . . ? F34 C230 F35' 42.0(10) . . ? F36' C230 F35' 99.4(11) . . ? F34' C230 F35' 102.3(12) . . ? F35 C230 F35' 129.8(17) . . ? F36 C230 C229 114.5(13) . . ? F34 C230 C229 120.5(15) . . ? F36' C230 C229 114.5(12) . . ? F34' C230 C229 111.4(15) . . ? F35 C230 C229 106.6(15) . . ? F35' C230 C229 121.1(15) . . ? F39 C231 F38 107.3(9) . . ? F39 C231 F37 106.8(11) . . ? F38 C231 F37 108.3(12) . . ? F39 C231 C232 113.9(9) . . ? F38 C231 C232 111.8(9) . . ? F37 C231 C232 108.4(9) . . ? O13 C232 C233 126.7(9) . . ? O13 C232 C231 115.3(8) . . ? C233 C232 C231 117.9(10) . . ? C232 C233 C234 120.9(9) . . ? C232 C233 H23B 119.5 . . ? C234 C233 H23B 119.5 . . ? O14 C234 C233 130.0(9) . . ? O14 C234 C235 112.7(7) . . ? C233 C234 C235 117.2(8) . . ? F41 C235 F40 108.5(8) . . ? F41 C235 F42 106.4(7) . . ? F40 C235 F42 106.1(7) . . ? F41 C235 C234 111.5(7) . . ? F40 C235 C234 113.2(7) . . ? F42 C235 C234 110.8(7) . . ? F43 C236 F43' 113.5(16) . . ? F43 C236 F45 108.6(11) . . ? F43' C236 F45 75.3(11) . . ? F43 C236 F44' 73.3(10) . . ? F43' C236 F44' 106.6(11) . . ? F45 C236 F44' 40.3(8) . . ? F43 C236 F44 104.4(10) . . ? F43' C236 F44 28.7(8) . . ? F45 C236 F44 104.0(10) . . ? F44' C236 F44 132.1(12) . . ? F43 C236 F45' 27.1(9) . . ? F43' C236 F45' 107.8(10) . . ? F45 C236 F45' 134.5(13) . . ? F44' C236 F45' 100.4(9) . . ? F44 C236 F45' 88.0(9) . . ? F43 C236 C237 119.7(12) . . ? F43' C236 C237 120.9(12) . . ? F45 C236 C237 108.4(12) . . ? F44' C236 C237 111.3(10) . . ? F44 C236 C237 110.6(10) . . ? F45' C236 C237 107.8(10) . . ? O15 C237 C238 127.3(9) . . ? O15 C237 C236 113.9(8) . . ? C238 C237 C236 118.8(9) . . ? C239 C238 C237 120.6(9) . . ? C239 C238 H23C 119.7 . . ? C237 C238 H23C 119.7 . . ? O16 C239 C238 128.0(9) . . ? O16 C239 C240 113.8(8) . . ? C238 C239 C240 118.1(8) . . ? F46 C240 F48 107.1(8) . . ? F46 C240 F47 110.1(9) . . ? F48 C240 F47 105.8(9) . . ? F46 C240 C239 112.6(8) . . ? F48 C240 C239 112.1(8) . . ? F47 C240 C239 109.0(8) . . ? F50 C241 F51 106.7(9) . . ? F50 C241 F49 109.9(7) . . ? F51 C241 F49 106.6(8) . . ? F50 C241 C242 111.1(8) . . ? F51 C241 C242 109.9(8) . . ? F49 C241 C242 112.3(8) . . ? O17 C242 C243 128.9(10) . . ? O17 C242 C241 114.6(9) . . ? C243 C242 C241 116.4(9) . . ? C244 C243 C242 120.7(10) . . ? C244 C243 H24B 119.7 . . ? C242 C243 H24B 119.7 . . ? O18 C244 C243 127.8(10) . . ? O18 C244 C245 114.9(9) . . ? C243 C244 C245 117.3(9) . . ? F52 C245 F52' 127.6(14) . . ? F52 C245 F54 110.4(10) . . ? F52' C245 F54 43.5(8) . . ? F52 C245 F54' 53.1(9) . . ? F52' C245 F54' 108.2(11) . . ? F54 C245 F54' 134.8(14) . . ? F52 C245 F53 108.6(11) . . ? F52' C245 F53 61.5(9) . . ? F54 C245 F53 104.7(9) . . ? F54' C245 F53 57.8(10) . . ? F52 C245 F53' 50.8(9) . . ? F52' C245 F53' 105.3(10) . . ? F54 C245 F53' 66.8(9) . . ? F54' C245 F53' 102.5(10) . . ? F53 C245 F53' 144.4(15) . . ? F52 C245 C244 113.9(11) . . ? F52' C245 C244 118.0(11) . . ? F54 C245 C244 111.4(11) . . ? F54' C245 C244 113.6(12) . . ? F53 C245 C244 107.4(11) . . ? F53' C245 C244 107.8(12) . . ? C316 C311 C312 118.7(7) . . ? C316 C311 P1 119.0(6) . . ? C312 C311 P1 122.0(6) . . ? C313 C312 C311 119.7(8) . . ? C313 C312 H31A 120.2 . . ? C311 C312 H31A 120.2 . . ? C314 C313 C312 121.0(8) . . ? C314 C313 H31B 119.5 . . ? C312 C313 H31B 119.5 . . ? C313 C314 C315 119.3(7) . . ? C313 C314 H31C 120.3 . . ? C315 C314 H31C 120.3 . . ? C316 C315 C314 120.1(8) . . ? C316 C315 H31D 119.9 . . ? C314 C315 H31D 119.9 . . ? C315 C316 C311 121.1(8) . . ? C315 C316 H31E 119.5 . . ? C311 C316 H31E 119.5 . . ? C322 C321 C326 118.7(8) . . ? C322 C321 P1 121.9(7) . . ? C326 C321 P1 118.7(6) . . ? C323 C322 C321 120.6(10) . . ? C323 C322 H32A 119.7 . . ? C321 C322 H32A 119.7 . . ? C322 C323 C324 120.5(10) . . ? C322 C323 H32B 119.8 . . ? C324 C323 H32B 119.8 . . ? C323 C324 C325 119.9(9) . . ? C323 C324 H32C 120.0 . . ? C325 C324 H32C 120.0 . . ? C324 C325 C326 120.7(10) . . ? C324 C325 H32D 119.6 . . ? C326 C325 H32D 119.6 . . ? C325 C326 C321 119.5(9) . . ? C325 C326 H32E 120.2 . . ? C321 C326 H32E 120.2 . . ? C336 C331 C332 119.4(8) . . ? C336 C331 P2 124.9(7) . . ? C332 C331 P2 115.7(7) . . ? C331 C332 C333 121.1(9) . . ? C331 C332 H33B 119.4 . . ? C333 C332 H33B 119.4 . . ? C334 C333 C332 119.3(9) . . ? C334 C333 H33C 120.4 . . ? C332 C333 H33C 120.4 . . ? C333 C334 C335 119.5(9) . . ? C333 C334 H33D 120.3 . . ? C335 C334 H33D 120.3 . . ? C336 C335 C334 120.8(10) . . ? C336 C335 H33E 119.6 . . ? C334 C335 H33E 119.6 . . ? C331 C336 C335 120.0(9) . . ? C331 C336 H33F 120.0 . . ? C335 C336 H33F 120.0 . . ? C342 C341 C346 119.5(8) . . ? C342 C341 P2 122.1(6) . . ? C346 C341 P2 118.2(6) . . ? C341 C342 C343 120.8(8) . . ? C341 C342 H34B 119.6 . . ? C343 C342 H34B 119.6 . . ? C344 C343 C342 119.8(8) . . ? C344 C343 H34C 120.1 . . ? C342 C343 H34C 120.1 . . ? C343 C344 C345 120.4(8) . . ? C343 C344 H34D 119.8 . . ? C345 C344 H34D 119.8 . . ? C344 C345 C346 119.3(8) . . ? C344 C345 H34E 120.4 . . ? C346 C345 H34E 120.4 . . ? C345 C346 C341 120.1(8) . . ? C345 C346 H34F 119.9 . . ? C341 C346 H34F 119.9 . . ? P1 C350 P2 115.7(4) . . ? P1 C350 H35A 108.4 . . ? P2 C350 H35A 108.4 . . ? P1 C350 H35B 108.4 . . ? P2 C350 H35B 108.4 . . ? H35A C350 H35B 107.4 . . ? Cl2 C01 Cl1 109.8(7) . . ? Cl2 C01 H01A 109.7 . . ? Cl1 C01 H01A 109.7 . . ? Cl2 C01 H01B 109.7 . . ? Cl1 C01 H01B 109.7 . . ? H01A C01 H01B 108.2 . . ? Cl4' C02 Cl3 124.6(8) . . ? Cl4' C02 Cl4 41.0(5) . . ? Cl3 C02 Cl4 105.0(5) . . ? Cl5' C03 Cl6 100.4(11) . . ? Cl5' C03 Cl5 38.2(11) . . ? Cl6 C03 Cl5 102.6(13) . . ? Cl7 C04 Cl8 116(3) . . ? Cl7 C04 H04A 108.2 . . ? Cl8 C04 H04A 108.2 . . ? Cl7 C04 H04B 108.2 . . ? Cl8 C04 H04B 108.2 . . ? H04A C04 H04B 107.4 . . ? Cl9 C05 Cl9' 27.4(7) . . ? Cl9 C05 Cl10 126.6(12) . . ? Cl9' C05 Cl10 120.3(13) . . ? C07 C06 H06A 109.5 . . ? C07 C06 H06B 109.5 . . ? H06A C06 H06B 109.5 . . ? C07 C06 H06C 109.5 . . ? H06A C06 H06C 109.5 . . ? H06B C06 H06C 109.5 . . ? C06 C07 C08 132(2) . . ? C06 C07 H07A 104.3 . . ? C08 C07 H07A 104.3 . . ? C06 C07 H07B 104.3 . . ? C08 C07 H07B 104.3 . . ? H07A C07 H07B 105.6 . . ? C07 C08 C09 131(2) . . ? C07 C08 H08A 104.6 . . ? C09 C08 H08A 104.6 . . ? C07 C08 H08B 104.6 . . ? C09 C08 H08B 104.6 . . ? H08A C08 H08B 105.7 . . ? C010 C09 C08 132(2) . . ? C010 C09 H09A 104.3 . . ? C08 C09 H09A 104.3 . . ? C010 C09 H09B 104.3 . . ? C08 C09 H09B 104.3 . . ? H09A C09 H09B 105.6 . . ? C09 C010 C011 132(2) . . ? C09 C010 H01F 104.3 . . ? C011 C010 H01F 104.3 . . ? C09 C010 H01G 104.3 . . ? C011 C010 H01G 104.3 . . ? H01F C010 H01G 105.6 . . ? C010 C011 H01C 109.5 . . ? C010 C011 H01D 109.5 . . ? H01C C011 H01D 109.5 . . ? C010 C011 H01E 109.5 . . ? H01C C011 H01E 109.5 . . ? H01D C011 H01E 109.5 . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 3.463 _refine_diff_density_min -1.801 _refine_diff_density_rms 0.175