# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Richard Puddephatt' 'Tara J. Burchell' 'Dana J. Eisler' 'Michael C. Jennings' _publ_contact_author_name 'Dr Richard Puddephatt' _publ_contact_author_address ; Department of Chemistry University of Western Ontario Richmond Street London Ontario N6A 5B7 CANADA ; _publ_contact_author_email PUDD@UWO.CA _publ_requested_journal 'Chemical Communications' _publ_section_title ; Ring-Opening Polymerization of Gold Macrocycles and Self-Assembly of a Coordination Polymer through Hydrogen Bonding ; data_1 _database_code_CSD 212393 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H14 N4 O2' _chemical_formula_weight 318.33 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.5572(7) _cell_length_b 9.2062(4) _cell_length_c 9.6370(5) _cell_angle_alpha 90.00 _cell_angle_beta 102.981(2) _cell_angle_gamma 90.00 _cell_volume 1517.87(12) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 664 _exptl_absorpt_coefficient_mu 0.095 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.9776 _exptl_absorpt_correction_T_max 0.9925 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method 'phi\omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7533 _diffrn_reflns_av_R_equivalents 0.111 _diffrn_reflns_av_sigmaI/netI 0.1086 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 27.53 _reflns_number_total 1679 _reflns_number_gt 856 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement 'Nonius DENZO' _computing_data_reduction 'Nonius DENZO' _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^)+(0.0629P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1679 _refine_ls_number_parameters 109 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1385 _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.1428 _refine_ls_wR_factor_gt 0.1160 _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_restrained_S_all 0.936 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.03049(15) -0.4110(2) 0.7149(3) 0.0454(7) Uani 1 1 d . . . H1A H 0.0504 -0.5002 0.6884 0.068 Uiso 1 1 calc R . . C2 C 0.06192(14) -0.2812(2) 0.6838(3) 0.0367(7) Uani 1 1 d . . . H2A H 0.1042 -0.2814 0.6371 0.044 Uiso 1 1 calc R . . C3 C 0.03250(13) -0.1498(2) 0.7198(2) 0.0285(6) Uani 1 1 d . . . N1 N 0.06892(10) -0.01994(17) 0.6888(2) 0.0302(5) Uani 1 1 d . . . H1D H 0.0723 -0.0050 0.6002 0.036 Uiso 1 1 calc R . . C4 C 0.09866(12) 0.0822(2) 0.7864(2) 0.0270(6) Uani 1 1 d . . . O1 O 0.09386(9) 0.07582(16) 0.91156(17) 0.0389(5) Uani 1 1 d . . . C5 C 0.13883(13) 0.2080(2) 0.7345(2) 0.0275(6) Uani 1 1 d . . . C6 C 0.18452(13) 0.2978(2) 0.8348(3) 0.0346(6) Uani 1 1 d . . . H6A H 0.1880 0.2822 0.9335 0.041 Uiso 1 1 calc R . . C7 C 0.22502(14) 0.4104(2) 0.7901(3) 0.0400(7) Uani 1 1 d . . . H7A H 0.2571 0.4693 0.8607 0.048 Uiso 1 1 calc R . . N2 N 0.22197(13) 0.4414(2) 0.6544(3) 0.0488(6) Uani 1 1 d . . . C8 C 0.17625(17) 0.3565(3) 0.5587(3) 0.0503(8) Uani 1 1 d . . . H8A H 0.1719 0.3776 0.4608 0.060 Uiso 1 1 calc R . . C9 C 0.13448(15) 0.2390(2) 0.5933(3) 0.0390(7) Uani 1 1 d . . . H9A H 0.1034 0.1810 0.5206 0.047 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 C1 0.0473(16) 0.0279(13) 0.062(2) -0.0018(14) 0.0155(14) 0.0046(12) C2 0.0345(15) 0.0357(14) 0.0421(17) -0.0015(12) 0.0135(13) 0.0033(11) C3 0.0315(13) 0.0256(12) 0.0304(15) 0.0020(11) 0.0109(11) -0.0013(10) N1 0.0380(12) 0.0283(10) 0.0267(12) -0.0007(9) 0.0127(10) -0.0021(9) C4 0.0279(13) 0.0283(12) 0.0263(15) 0.0007(12) 0.0092(11) 0.0043(10) O1 0.0532(11) 0.0381(10) 0.0276(10) 0.0001(8) 0.0135(9) -0.0054(8) C5 0.0282(13) 0.0257(12) 0.0286(15) 0.0007(11) 0.0067(12) 0.0035(10) C6 0.0337(14) 0.0362(14) 0.0338(16) -0.0018(12) 0.0077(13) -0.0007(11) C7 0.0319(14) 0.0403(15) 0.0487(19) -0.0097(14) 0.0109(13) -0.0061(12) N2 0.0543(15) 0.0393(13) 0.0573(17) -0.0055(13) 0.0223(14) -0.0121(11) C8 0.070(2) 0.0440(16) 0.0403(19) 0.0047(14) 0.0204(17) -0.0122(15) C9 0.0504(16) 0.0331(14) 0.0347(17) 0.0018(12) 0.0117(13) -0.0080(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.377(3) . ? C1 C1 1.389(4) 2_556 ? C2 C3 1.389(3) . ? C3 C3 1.392(4) 2_556 ? C3 N1 1.419(2) . ? N1 C4 1.349(3) . ? C4 O1 1.229(2) . ? C4 C5 1.499(3) . ? C5 C9 1.376(3) . ? C5 C6 1.383(3) . ? C6 C7 1.380(3) . ? C7 N2 1.328(3) . ? N2 C8 1.331(3) . ? C8 C9 1.389(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C1 119.75(13) . 2_556 ? C1 C2 C3 120.74(19) . . ? C2 C3 C3 119.35(11) . 2_556 ? C2 C3 N1 118.05(16) . . ? C3 C3 N1 122.56(10) 2_556 . ? C4 N1 C3 124.23(18) . . ? O1 C4 N1 123.35(19) . . ? O1 C4 C5 120.3(2) . . ? N1 C4 C5 116.33(19) . . ? C9 C5 C6 117.5(2) . . ? C9 C5 C4 124.4(2) . . ? C6 C5 C4 118.1(2) . . ? C7 C6 C5 119.3(2) . . ? N2 C7 C6 124.0(2) . . ? C7 N2 C8 116.1(2) . . ? N2 C8 C9 124.0(2) . . ? C5 C9 C8 119.0(2) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1D O1 0.88 2.04 2.850(2) 151.6 6 _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 0.231 _refine_diff_density_min -0.271 _refine_diff_density_rms 0.056 #======END data_2a _database_code_CSD 212394 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C49 H42 Au2 F6 N4 O7 P2' _chemical_formula_weight 1368.74 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' Au Au -2.0133 8.8022 '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 10.55(3) _cell_length_b 11.73(4) _cell_length_c 19.52(6) _cell_angle_alpha 98.94(5) _cell_angle_beta 90.26(5) _cell_angle_gamma 102.28(5) _cell_volume 2329(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1018 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 29.28 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.952 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1324 _exptl_absorpt_coefficient_mu 6.443 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.5119 _exptl_absorpt_correction_T_max 0.9267 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% n/a _diffrn_reflns_number 38347 _diffrn_reflns_av_R_equivalents 0.0535 _diffrn_reflns_av_sigmaI/netI 0.0524 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 29.39 _reflns_number_total 11852 _reflns_number_gt 10227 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0625P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0060(2) _refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 11852 _refine_ls_number_parameters 640 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.0991 _refine_ls_wR_factor_gt 0.0966 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 1.088327(13) 0.201458(12) 0.250984(7) 0.01307(6) Uani 1 1 d . . . Au2 Au 0.842446(13) 0.366023(13) 0.781694(8) 0.01669(6) Uani 1 1 d . . . P1 P 0.98459(9) 0.03359(9) 0.18645(5) 0.01151(19) Uani 1 1 d . . . P2 P 0.66712(9) 0.24479(9) 0.81456(5) 0.0145(2) Uani 1 1 d . . . O1 O 1.6044(3) 0.6004(3) 0.42330(14) 0.0183(6) Uani 1 1 d . . . O2 O 1.4722(3) 0.6800(3) 0.74996(15) 0.0215(6) Uani 1 1 d . . . N1 N 1.1966(3) 0.3500(3) 0.31419(17) 0.0146(7) Uani 1 1 d . . . N2 N 1.0152(3) 0.4647(3) 0.75134(18) 0.0181(7) Uani 1 1 d . . . N3 N 1.4047(3) 0.6930(3) 0.64056(17) 0.0141(7) Uani 1 1 d . . . H3N H 1.345(5) 0.677(5) 0.614(3) 0.026(14) Uiso 1 1 d . . . N4 N 1.4586(3) 0.6623(3) 0.49889(17) 0.0151(7) Uani 1 1 d . . . H4N H 1.370(5) 0.661(5) 0.503(3) 0.028(13) Uiso 1 1 d . . . C1 C 1.4928(4) 0.5985(3) 0.4414(2) 0.0145(7) Uani 1 1 d . . . C2 C 1.1888(4) 0.3648(4) 0.3838(2) 0.0159(8) Uani 1 1 d . . . H2 H 1.1195 0.3163 0.4036 0.019 Uiso 1 1 calc R . . C3 C 1.2782(4) 0.4482(4) 0.4274(2) 0.0163(8) Uani 1 1 d . . . H3 H 1.2693 0.4580 0.4763 0.020 Uiso 1 1 calc R . . C4 C 1.3819(4) 0.5178(3) 0.3982(2) 0.0133(7) Uani 1 1 d . . . C5 C 1.3866(4) 0.5047(4) 0.3269(2) 0.0160(8) Uani 1 1 d . . . H5 H 1.4543 0.5529 0.3058 0.019 Uiso 1 1 calc R . . C6 C 1.2925(4) 0.4214(4) 0.2862(2) 0.0166(8) Uani 1 1 d . . . H6 H 1.2956 0.4143 0.2371 0.020 Uiso 1 1 calc R . . C7 C 1.3879(4) 0.6589(4) 0.7036(2) 0.0151(8) Uani 1 1 d . . . C8 C 1.0402(4) 0.4752(4) 0.6852(2) 0.0213(9) Uani 1 1 d . . . H8 H 0.9749 0.4386 0.6503 0.026 Uiso 1 1 calc R . . C9 C 1.1578(4) 0.5376(4) 0.6656(2) 0.0197(9) Uani 1 1 d . . . H9 H 1.1720 0.5450 0.6184 0.024 Uiso 1 1 calc R . . C10 C 1.2543(4) 0.5890(3) 0.7165(2) 0.0152(8) Uani 1 1 d . . . C11 C 1.2293(4) 0.5752(4) 0.7847(2) 0.0202(9) Uani 1 1 d . . . H11 H 1.2943 0.6079 0.8204 0.024 Uiso 1 1 calc R . . C12 C 1.1084(4) 0.5131(4) 0.8005(2) 0.0196(8) Uani 1 1 d . . . H12 H 1.0913 0.5047 0.8474 0.024 Uiso 1 1 calc R . . C13 C 1.5206(3) 0.7604(3) 0.6179(2) 0.0137(7) Uani 1 1 d . . . C14 C 1.5471(4) 0.7468(4) 0.5467(2) 0.0154(8) Uani 1 1 d . . . C15 C 1.6569(4) 0.8161(4) 0.5238(2) 0.0175(8) Uani 1 1 d . . . H15 H 1.6733 0.8074 0.4756 0.021 Uiso 1 1 calc R . . C16 C 1.7431(4) 0.8981(4) 0.5702(2) 0.0193(8) Uani 1 1 d . . . H16 H 1.8187 0.9446 0.5542 0.023 Uiso 1 1 calc R . . C17 C 1.7177(4) 0.9114(4) 0.6404(2) 0.0173(8) Uani 1 1 d . . . H17 H 1.7763 0.9676 0.6725 0.021 Uiso 1 1 calc R . . C18 C 1.6078(4) 0.8434(4) 0.6642(2) 0.0154(8) Uani 1 1 d . . . H18 H 1.5917 0.8535 0.7124 0.018 Uiso 1 1 calc R . . C19 C 1.0909(3) -0.0413(4) 0.1318(2) 0.0148(8) Uani 1 1 d . . . H19A H 1.0392 -0.1141 0.1037 0.018 Uiso 1 1 calc R . . H19B H 1.1344 0.0108 0.0997 0.018 Uiso 1 1 calc R . . C20 C 1.1930(4) -0.0731(4) 0.1770(2) 0.0165(8) Uani 1 1 d . . . H20A H 1.1485 -0.1207 0.2111 0.020 Uiso 1 1 calc R . . H20B H 1.2468 0.0005 0.2032 0.020 Uiso 1 1 calc R . . C21 C 0.7183(4) 0.1428(4) 0.8653(2) 0.0166(8) Uani 1 1 d . . . H21A H 0.7653 0.1878 0.9085 0.020 Uiso 1 1 calc R . . H21B H 0.6410 0.0874 0.8784 0.020 Uiso 1 1 calc R . . C22 C 0.8545(3) 0.0525(3) 0.13195(19) 0.0125(7) Uani 1 1 d . . . C23 C 0.8244(4) -0.0076(4) 0.0643(2) 0.0160(8) Uani 1 1 d . . . H23 H 0.8775 -0.0581 0.0432 0.019 Uiso 1 1 calc R . . C24 C 0.7160(4) 0.0065(4) 0.0279(2) 0.0197(9) Uani 1 1 d . . . H24 H 0.6955 -0.0343 -0.0181 0.024 Uiso 1 1 calc R . . C25 C 0.6385(4) 0.0797(4) 0.0587(2) 0.0204(9) Uani 1 1 d . . . H25 H 0.5644 0.0885 0.0339 0.024 Uiso 1 1 calc R . . C26 C 0.6683(4) 0.1399(4) 0.1251(2) 0.0216(9) Uani 1 1 d . . . H26 H 0.6147 0.1900 0.1462 0.026 Uiso 1 1 calc R . . C27 C 0.7767(4) 0.1274(4) 0.1613(2) 0.0188(8) Uani 1 1 d . . . H27 H 0.7979 0.1706 0.2067 0.023 Uiso 1 1 calc R . . C28 C 0.9068(3) -0.0750(3) 0.2384(2) 0.0142(7) Uani 1 1 d . . . C29 C 0.8281(4) -0.1808(4) 0.2057(2) 0.0182(8) Uani 1 1 d . . . H29 H 0.8172 -0.1959 0.1565 0.022 Uiso 1 1 calc R . . C30 C 0.7657(4) -0.2640(4) 0.2446(2) 0.0243(9) Uani 1 1 d . . . H30 H 0.7107 -0.3351 0.2221 0.029 Uiso 1 1 calc R . . C31 C 0.7833(4) -0.2440(4) 0.3163(2) 0.0257(10) Uani 1 1 d . . . H31 H 0.7417 -0.3016 0.3429 0.031 Uiso 1 1 calc R . . C32 C 0.8625(4) -0.1385(4) 0.3491(2) 0.0229(9) Uani 1 1 d . . . H32 H 0.8749 -0.1245 0.3982 0.027 Uiso 1 1 calc R . . C33 C 0.9231(4) -0.0542(4) 0.3107(2) 0.0177(8) Uani 1 1 d . . . H33 H 0.9759 0.0179 0.3334 0.021 Uiso 1 1 calc R . . C34 C 0.5708(4) 0.1572(4) 0.7402(2) 0.0163(8) Uani 1 1 d . . . C35 C 0.6051(4) 0.1779(4) 0.6734(2) 0.0218(9) Uani 1 1 d . . . H35 H 0.6798 0.2365 0.6673 0.026 Uiso 1 1 calc R . . C36 C 0.5303(4) 0.1131(4) 0.6158(2) 0.0258(10) Uani 1 1 d . . . H36 H 0.5538 0.1275 0.5705 0.031 Uiso 1 1 calc R . . C37 C 0.4217(4) 0.0277(4) 0.6245(2) 0.0255(10) Uani 1 1 d . . . H37 H 0.3703 -0.0159 0.5851 0.031 Uiso 1 1 calc R . . C38 C 0.3873(4) 0.0053(4) 0.6905(2) 0.0234(9) Uani 1 1 d . . . H38 H 0.3133 -0.0544 0.6959 0.028 Uiso 1 1 calc R . . C39 C 0.4597(4) 0.0689(4) 0.7479(2) 0.0210(9) Uani 1 1 d . . . H39 H 0.4352 0.0536 0.7929 0.025 Uiso 1 1 calc R . . C40 C 0.5585(4) 0.3189(4) 0.8671(2) 0.0162(8) Uani 1 1 d . . . C41 C 0.4665(4) 0.2598(4) 0.9070(2) 0.0186(8) Uani 1 1 d . . . H41 H 0.4630 0.1792 0.9102 0.022 Uiso 1 1 calc R . . C42 C 0.3793(4) 0.3188(4) 0.9425(2) 0.0220(9) Uani 1 1 d . . . H42 H 0.3163 0.2787 0.9701 0.026 Uiso 1 1 calc R . . C43 C 0.3844(4) 0.4362(4) 0.9375(2) 0.0245(10) Uani 1 1 d . . . H43 H 0.3227 0.4757 0.9603 0.029 Uiso 1 1 calc R . . C44 C 0.4791(4) 0.4961(4) 0.8995(2) 0.0255(9) Uani 1 1 d . . . H44 H 0.4843 0.5773 0.8975 0.031 Uiso 1 1 calc R . . C45 C 0.5660(4) 0.4380(4) 0.8645(2) 0.0198(8) Uani 1 1 d . . . H45 H 0.6312 0.4793 0.8385 0.024 Uiso 1 1 calc R . . F81 F 1.1437(3) 0.7806(3) 0.43326(15) 0.0441(8) Uani 1 1 d . . . F82 F 1.0413(3) 0.8819(3) 0.50469(17) 0.0444(8) Uani 1 1 d . . . F83 F 0.9613(3) 0.6979(3) 0.47026(15) 0.0400(8) Uani 1 1 d . . . O81 O 1.2098(3) 0.6711(3) 0.53436(16) 0.0259(7) Uani 1 1 d . . . O82 O 1.1178(3) 0.7904(3) 0.60951(17) 0.0322(8) Uani 1 1 d . . . C81 C 1.1416(4) 0.7446(4) 0.5515(2) 0.0221(9) Uani 1 1 d . . . C82 C 1.0727(4) 0.7769(4) 0.4896(2) 0.0269(10) Uani 1 1 d . . . F91 F 0.9130(3) 0.5219(3) 0.95350(16) 0.0456(8) Uani 1 1 d . . . F92 F 0.9337(3) 0.6772(3) 1.02994(13) 0.0334(7) Uani 1 1 d . . . F93 F 1.0787(3) 0.6642(3) 0.95465(15) 0.0416(8) Uani 1 1 d . . . O91 O 0.8444(3) 0.7854(3) 0.93508(16) 0.0258(7) Uani 1 1 d . . . O92 O 0.8618(3) 0.6344(3) 0.85213(15) 0.0263(7) Uani 1 1 d . . . C91 C 0.8777(4) 0.6926(4) 0.9118(2) 0.0180(8) Uani 1 1 d . . . C92 C 0.9508(4) 0.6390(4) 0.9628(2) 0.0240(9) Uani 1 1 d . . . O7 O 0.6301(3) 0.8232(3) 0.86706(19) 0.0334(8) Uani 1 1 d . . . H1O7 H 0.7037 0.8104 0.8905 0.040 Uiso 1 1 d R . . H2O7 H 0.5782 0.7764 0.8287 0.040 Uiso 1 1 d 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 Au1 0.01053(8) 0.01099(9) 0.01542(9) -0.00102(6) -0.00055(5) -0.00040(6) Au2 0.00997(8) 0.01631(10) 0.02307(10) 0.00411(7) 0.00667(6) 0.00044(6) P1 0.0078(4) 0.0115(5) 0.0139(4) 0.0004(4) 0.0005(3) 0.0004(3) P2 0.0091(4) 0.0150(5) 0.0196(5) 0.0040(4) 0.0051(4) 0.0022(4) O1 0.0133(13) 0.0201(15) 0.0186(14) -0.0009(12) 0.0050(11) -0.0004(11) O2 0.0145(13) 0.0253(17) 0.0212(15) 0.0018(12) 0.0014(11) -0.0023(12) N1 0.0107(14) 0.0131(16) 0.0180(16) -0.0007(13) -0.0017(12) 0.0003(12) N2 0.0135(15) 0.0152(17) 0.0255(18) 0.0026(14) 0.0092(13) 0.0031(13) N3 0.0081(14) 0.0149(17) 0.0166(16) 0.0000(13) 0.0006(12) -0.0020(13) N4 0.0105(14) 0.0146(17) 0.0161(16) -0.0036(13) 0.0013(12) -0.0025(13) C1 0.0140(17) 0.0114(19) 0.0164(18) 0.0017(15) 0.0014(14) -0.0008(14) C2 0.0115(16) 0.016(2) 0.0171(18) 0.0006(15) 0.0015(14) -0.0013(15) C3 0.0155(18) 0.017(2) 0.0136(17) -0.0007(15) 0.0027(14) -0.0003(15) C4 0.0118(16) 0.0091(18) 0.0185(18) 0.0014(15) 0.0005(14) 0.0016(14) C5 0.0158(18) 0.0132(19) 0.0174(18) 0.0024(15) 0.0027(15) -0.0005(15) C6 0.0186(18) 0.016(2) 0.0131(17) 0.0010(15) 0.0011(14) 0.0005(16) C7 0.0129(17) 0.0133(19) 0.0177(18) -0.0004(15) 0.0047(14) 0.0021(15) C8 0.0140(18) 0.023(2) 0.024(2) 0.0038(17) 0.0029(16) -0.0010(16) C9 0.0165(18) 0.022(2) 0.0191(19) 0.0050(17) 0.0051(15) -0.0014(16) C10 0.0103(16) 0.0112(19) 0.023(2) -0.0001(15) 0.0051(14) 0.0019(14) C11 0.0198(19) 0.019(2) 0.0184(19) -0.0027(16) 0.0030(16) 0.0002(16) C12 0.0187(19) 0.018(2) 0.020(2) 0.0004(16) 0.0078(16) 0.0008(16) C13 0.0095(16) 0.0113(19) 0.0191(18) 0.0014(15) 0.0037(14) 0.0006(14) C14 0.0112(16) 0.0140(19) 0.0185(18) -0.0005(15) 0.0004(14) -0.0003(14) C15 0.0170(18) 0.016(2) 0.0173(19) 0.0017(16) 0.0034(15) 0.0001(16) C16 0.0153(18) 0.017(2) 0.023(2) 0.0025(17) 0.0020(16) -0.0016(16) C17 0.0144(17) 0.014(2) 0.0208(19) -0.0022(16) -0.0001(15) 0.0014(15) C18 0.0140(17) 0.0134(19) 0.0177(18) 0.0005(15) 0.0025(14) 0.0021(15) C19 0.0081(15) 0.0154(19) 0.0194(18) 0.0005(15) 0.0037(14) 0.0006(14) C20 0.0151(17) 0.018(2) 0.0168(18) -0.0004(15) 0.0009(14) 0.0074(16) C21 0.0132(17) 0.019(2) 0.0194(19) 0.0045(16) 0.0035(14) 0.0072(16) C22 0.0102(16) 0.0092(18) 0.0161(18) 0.0019(14) -0.0006(13) -0.0019(14) C23 0.0127(17) 0.020(2) 0.0144(18) -0.0004(15) 0.0028(14) 0.0037(15) C24 0.0160(18) 0.024(2) 0.0172(19) 0.0020(17) -0.0023(15) 0.0010(17) C25 0.0119(17) 0.021(2) 0.028(2) 0.0054(17) -0.0045(16) 0.0019(16) C26 0.0142(18) 0.021(2) 0.029(2) -0.0002(18) -0.0007(16) 0.0062(16) C27 0.0128(17) 0.019(2) 0.022(2) -0.0034(16) -0.0032(15) 0.0035(16) C28 0.0088(15) 0.0139(19) 0.0195(18) 0.0008(15) 0.0024(14) 0.0027(14) C29 0.0154(18) 0.013(2) 0.024(2) 0.0008(16) 0.0028(15) -0.0003(15) C30 0.0179(19) 0.013(2) 0.040(3) 0.0025(18) 0.0056(18) 0.0003(16) C31 0.019(2) 0.024(2) 0.040(3) 0.018(2) 0.0145(19) 0.0094(18) C32 0.0192(19) 0.030(3) 0.024(2) 0.0125(18) 0.0068(16) 0.0084(18) C33 0.0124(17) 0.020(2) 0.021(2) 0.0045(16) 0.0008(15) 0.0031(16) C34 0.0104(16) 0.019(2) 0.0210(19) 0.0033(16) 0.0034(14) 0.0053(15) C35 0.0177(19) 0.022(2) 0.027(2) 0.0067(18) 0.0024(16) 0.0042(17) C36 0.027(2) 0.028(3) 0.024(2) 0.0052(19) 0.0005(18) 0.009(2) C37 0.021(2) 0.025(2) 0.031(2) -0.0028(19) -0.0065(18) 0.0097(18) C38 0.0139(18) 0.017(2) 0.039(3) 0.0011(19) 0.0017(17) 0.0053(16) C39 0.0176(19) 0.018(2) 0.028(2) 0.0050(17) 0.0091(16) 0.0056(16) C40 0.0083(16) 0.019(2) 0.0212(19) 0.0029(16) -0.0002(14) 0.0042(15) C41 0.0125(17) 0.020(2) 0.022(2) 0.0022(16) 0.0025(15) 0.0009(16) C42 0.0146(18) 0.027(2) 0.022(2) -0.0008(18) 0.0061(16) 0.0023(17) C43 0.0180(19) 0.029(3) 0.025(2) -0.0044(19) 0.0052(17) 0.0083(18) C44 0.028(2) 0.019(2) 0.030(2) 0.0005(18) 0.0034(18) 0.0077(18) C45 0.0186(19) 0.020(2) 0.021(2) 0.0049(17) 0.0066(16) 0.0040(16) F81 0.0383(17) 0.069(2) 0.0328(16) 0.0233(16) 0.0168(13) 0.0174(16) F82 0.0455(18) 0.0395(19) 0.057(2) 0.0156(16) 0.0074(16) 0.0223(16) F83 0.0248(14) 0.055(2) 0.0345(16) 0.0084(14) -0.0075(12) -0.0047(14) O81 0.0165(14) 0.0331(19) 0.0285(16) 0.0031(14) 0.0028(12) 0.0074(13) O82 0.0319(17) 0.035(2) 0.0266(17) -0.0061(15) 0.0020(14) 0.0073(15) C81 0.0101(17) 0.024(2) 0.029(2) 0.0020(18) 0.0026(16) -0.0019(16) C82 0.023(2) 0.028(3) 0.030(2) 0.008(2) 0.0082(18) 0.0048(19) F91 0.067(2) 0.0236(16) 0.0463(18) 0.0060(14) -0.0210(16) 0.0091(15) F92 0.0378(16) 0.0466(19) 0.0183(13) 0.0017(12) 0.0001(11) 0.0176(14) F93 0.0175(13) 0.071(2) 0.0396(17) 0.0124(16) 0.0024(12) 0.0151(15) O91 0.0275(16) 0.0249(17) 0.0278(16) 0.0023(13) 0.0030(13) 0.0128(14) O92 0.0345(17) 0.0206(17) 0.0209(15) -0.0008(13) -0.0051(13) 0.0031(14) C91 0.0132(17) 0.018(2) 0.022(2) 0.0032(16) 0.0020(15) 0.0004(15) C92 0.021(2) 0.029(3) 0.022(2) 0.0007(18) 0.0015(16) 0.0075(18) O7 0.0214(16) 0.034(2) 0.042(2) -0.0059(16) -0.0088(14) 0.0096(15) _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 Au1 N1 2.082(5) . y Au1 P1 2.227(5) . y Au2 N2 2.082(6) . y Au2 P2 2.243(5) . y P1 C22 1.804(5) . y P1 C28 1.813(5) . y P1 C19 1.818(5) . y P2 C40 1.810(5) . y P2 C34 1.810(6) . y P2 C21 1.828(6) . y O1 C1 1.226(6) . y O2 C7 1.224(5) . y N1 C6 1.345(6) . y N1 C2 1.347(6) . y N2 C8 1.337(7) . y N2 C12 1.339(6) . y N3 C7 1.353(6) . y N3 C13 1.421(6) . y N3 H3N 0.79(5) . y N4 C1 1.345(6) . y N4 C14 1.428(5) . y N4 H4N 0.94(5) . y C1 C4 1.499(6) . y C2 C3 1.383(6) . y C2 H2 0.9500 . ? C3 C4 1.400(6) . y C3 H3 0.9500 . ? C4 C5 1.378(7) . y C5 C6 1.382(6) . y C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C10 1.516(6) . y C8 C9 1.387(6) . y C8 H8 0.9500 . ? C9 C10 1.390(6) . y C9 H9 0.9500 . ? C10 C11 1.384(7) . y C11 C12 1.390(6) . y C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.396(6) . y C13 C14 1.409(7) . y C14 C15 1.386(6) . y C15 C16 1.386(6) . y C15 H15 0.9500 . ? C16 C17 1.389(7) . y C16 H16 0.9500 . ? C17 C18 1.387(6) . y C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.530(6) . y C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.532(6) 2_756 y C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C20 1.532(6) 2_756 y C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.388(6) . y C22 C23 1.397(6) . y C23 C24 1.396(6) . y C23 H23 0.9500 . ? C24 C25 1.381(6) . y C24 H24 0.9500 . ? C25 C26 1.377(7) . y C25 H25 0.9500 . ? C26 C27 1.386(6) . y C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C29 1.394(6) . y C28 C33 1.398(7) . y C29 C30 1.388(7) . y C29 H29 0.9500 . ? C30 C31 1.386(8) . y C30 H30 0.9500 . ? C31 C32 1.395(7) . y C31 H31 0.9500 . ? C32 C33 1.384(7) . y C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 C35 1.397(7) . y C34 C39 1.415(6) . y C35 C36 1.392(7) . y C35 H35 0.9500 . ? C36 C37 1.382(7) . y C36 H36 0.9500 . ? C37 C38 1.388(8) . y C37 H37 0.9500 . ? C38 C39 1.373(7) . y C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.386(6) . y C40 C45 1.391(7) . y C41 C42 1.390(6) . y C41 H41 0.9500 . ? C42 C43 1.385(8) . y C42 H42 0.9500 . ? C43 C44 1.383(7) . y C43 H43 0.9500 . ? C44 C45 1.378(6) . y C44 H44 0.9500 . ? C45 H45 0.9500 . ? F81 C82 1.335(6) . y F82 C82 1.333(7) . y F83 C82 1.344(6) . y O81 C81 1.245(6) . y O82 C81 1.227(6) . y C81 C82 1.543(7) . y F91 C92 1.329(7) . y F92 C92 1.342(6) . y F93 C92 1.334(6) . y O91 C91 1.235(6) . y O92 C91 1.247(6) . y C91 C92 1.540(7) . y O7 H1O7 0.9499 . ? O7 H2O7 0.9496 . ? 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 N1 Au1 P1 174.97(9) . . y N2 Au2 P2 174.15(10) . . y C22 P1 C28 104.3(2) . . y C22 P1 C19 108.1(3) . . y C28 P1 C19 104.3(3) . . y C22 P1 Au1 113.3(2) . . y C28 P1 Au1 112.6(2) . . y C19 P1 Au1 113.5(2) . . y C40 P2 C34 106.4(3) . . y C40 P2 C21 107.1(3) . . y C34 P2 C21 107.6(3) . . y C40 P2 Au2 114.6(2) . . y C34 P2 Au2 111.2(2) . . y C21 P2 Au2 109.6(2) . . y C6 N1 C2 118.7(3) . . y C6 N1 Au1 118.8(3) . . y C2 N1 Au1 121.5(3) . . y C8 N2 C12 118.9(4) . . y C8 N2 Au2 123.3(3) . . y C12 N2 Au2 117.6(3) . . y C7 N3 C13 125.9(3) . . y C7 N3 H3N 119(4) . . y C13 N3 H3N 115(4) . . y C1 N4 C14 124.8(4) . . y C1 N4 H4N 117(3) . . y C14 N4 H4N 117(3) . . y O1 C1 N4 125.6(4) . . y O1 C1 C4 119.5(4) . . y N4 C1 C4 114.9(4) . . y N1 C2 C3 122.4(4) . . y N1 C2 H2 118.8 . . ? C3 C2 H2 118.8 . . ? C2 C3 C4 118.7(4) . . y C2 C3 H3 120.7 . . ? C4 C3 H3 120.7 . . ? C5 C4 C3 118.5(4) . . y C5 C4 C1 118.9(4) . . y C3 C4 C1 122.4(4) . . y C4 C5 C6 119.8(4) . . y C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? N1 C6 C5 121.9(4) . . y N1 C6 H6 119.1 . . ? C5 C6 H6 119.1 . . ? O2 C7 N3 124.8(4) . . y O2 C7 C10 118.6(4) . . y N3 C7 C10 116.6(3) . . y N2 C8 C9 122.6(4) . . y N2 C8 H8 118.7 . . ? C9 C8 H8 118.7 . . ? C8 C9 C10 118.7(4) . . y C8 C9 H9 120.7 . . ? C10 C9 H9 120.7 . . ? C11 C10 C9 118.5(4) . . y C11 C10 C7 116.3(4) . . y C9 C10 C7 125.1(4) . . y C10 C11 C12 119.4(4) . . y C10 C11 H11 120.3 . . ? C12 C11 H11 120.3 . . ? N2 C12 C11 121.8(4) . . y N2 C12 H12 119.1 . . ? C11 C12 H12 119.1 . . ? C18 C13 C14 118.6(4) . . y C18 C13 N3 121.6(4) . . y C14 C13 N3 119.7(3) . . y C15 C14 C13 120.1(4) . . y C15 C14 N4 120.8(4) . . y C13 C14 N4 119.1(4) . . y C14 C15 C16 120.8(4) . . y C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C15 C16 C17 119.3(4) . . y C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C18 C17 C16 120.6(4) . . y C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C17 C18 C13 120.5(4) . . y C17 C18 H18 119.7 . . ? C13 C18 H18 119.7 . . ? C20 C19 P1 109.9(3) . . y C20 C19 H19A 109.7 . . ? P1 C19 H19A 109.7 . . ? C20 C19 H19B 109.7 . . ? P1 C19 H19B 109.7 . . ? H19A C19 H19B 108.2 . . ? C19 C20 C21 112.8(4) . 2_756 y C19 C20 H20A 109.0 . . ? C21 C20 H20A 109.0 2_756 . ? C19 C20 H20B 109.0 . . ? C21 C20 H20B 109.0 2_756 . ? H20A C20 H20B 107.8 . . ? C20 C21 P2 110.2(3) 2_756 . y C20 C21 H21A 109.6 2_756 . ? P2 C21 H21A 109.6 . . ? C20 C21 H21B 109.6 2_756 . ? P2 C21 H21B 109.6 . . ? H21A C21 H21B 108.1 . . ? C27 C22 C23 119.0(4) . . y C27 C22 P1 116.9(3) . . y C23 C22 P1 124.0(3) . . y C24 C23 C22 119.9(4) . . y C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C25 C24 C23 120.1(4) . . y C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C26 C25 C24 120.3(4) . . y C26 C25 H25 119.9 . . ? C24 C25 H25 119.9 . . ? C25 C26 C27 119.9(4) . . y C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C26 C27 C22 120.9(4) . . y C26 C27 H27 119.6 . . ? C22 C27 H27 119.6 . . ? C29 C28 C33 119.4(4) . . y C29 C28 P1 119.5(4) . . y C33 C28 P1 121.2(3) . . y C30 C29 C28 120.3(4) . . y C30 C29 H29 119.8 . . ? C28 C29 H29 119.8 . . ? C31 C30 C29 120.3(4) . . y C31 C30 H30 119.9 . . ? C29 C30 H30 119.9 . . ? C30 C31 C32 119.5(4) . . y C30 C31 H31 120.3 . . ? C32 C31 H31 120.3 . . ? C33 C32 C31 120.5(5) . . y C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C32 C33 C28 120.0(4) . . y C32 C33 H33 120.0 . . ? C28 C33 H33 120.0 . . ? C35 C34 C39 118.8(4) . . y C35 C34 P2 119.6(4) . . y C39 C34 P2 121.6(3) . . y C36 C35 C34 120.3(4) . . y C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C37 C36 C35 119.9(5) . . y C37 C36 H36 120.0 . . ? C35 C36 H36 120.0 . . ? C36 C37 C38 120.4(4) . . y C36 C37 H37 119.8 . . ? C38 C37 H37 119.8 . . ? C39 C38 C37 120.3(5) . . y C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C38 C39 C34 120.2(4) . . y C38 C39 H39 119.9 . . ? C34 C39 H39 119.9 . . ? C41 C40 C45 119.8(4) . . y C41 C40 P2 122.1(4) . . y C45 C40 P2 118.0(3) . . y C40 C41 C42 119.8(5) . . y C40 C41 H41 120.1 . . ? C42 C41 H41 120.1 . . ? C43 C42 C41 119.8(4) . . y C43 C42 H42 120.1 . . ? C41 C42 H42 120.1 . . ? C44 C43 C42 120.2(4) . . y C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C45 C44 C43 120.1(5) . . y C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C40 120.1(4) . . y C44 C45 H45 119.9 . . ? C40 C45 H45 119.9 . . ? O82 C81 O81 129.7(5) . . y O82 C81 C82 116.4(5) . . y O81 C81 C82 113.8(4) . . y F82 C82 F81 106.5(4) . . y F82 C82 F83 106.4(4) . . y F81 C82 F83 106.4(4) . . y F82 C82 C81 112.4(4) . . y F81 C82 C81 113.5(4) . . y F83 C82 C81 111.3(4) . . y O91 C91 O92 129.6(4) . . y O91 C91 C92 116.6(4) . . y O92 C91 C92 113.8(4) . . y F91 C92 F93 107.1(4) . . y F91 C92 F92 106.3(4) . . y