Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 ---------- X-Sun-Data-Type: default X-Sun-Data-Name: 155795 X-Sun-Charset: us-ascii X-Sun-Content-Lines: 519 data_global _database_code_CSD 155795 _journal_coden_Cambridge 186 _publ_contact_author ; Dr Michael A Beckett Chemistry Department University of Wales Bangor Gwynedd LL57 2UW UNITED KINGDOM ; _publ_contact_author_name 'Light, Mark E.' _publ_contact_author_email light@soton.ac.uk loop_ _publ_author_name 'Beckett, Michael A.' 'Brassington, David S.' 'Light, Mark E.' 'Hursthouse, Michael B.' _ccdc_temp_data_collection 150 _ccdc_ls_R_squared 0.0395 _ccdc_disorder ? data_s92 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H15 B F15 O P' _chemical_formula_weight 790.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _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 31.0247(4) _cell_length_b 9.4124(2) _cell_length_c 22.5961(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.9570(9) _cell_angle_gamma 90.00 _cell_volume 6344.19(18) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used na _cell_measurement_theta_min na _cell_measurement_theta_max na _exptl_crystal_description Colourless _exptl_crystal_colour block _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.655 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3152 _exptl_absorpt_coefficient_mu 0.207 _exptl_absorpt_correction_type 'Multiscan, SORTAV' _exptl_absorpt_correction_T_min 0.9796 _exptl_absorpt_correction_T_max 0.9897 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enraf Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf Nonius KappaCCD area detector' _diffrn_measurement_method 'Phi and Omega scans to fill Ewald sphere' _diffrn_detector_area_resol_mean '9.091 pixels/mm' _diffrn_standards_number 'not measured' _diffrn_standards_interval_count na _diffrn_standards_interval_time na _diffrn_standards_decay_% na _diffrn_reflns_number 31694 _diffrn_reflns_av_R_equivalents 0.0690 _diffrn_reflns_av_sigmaI/netI 0.0479 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.95 _diffrn_reflns_theta_max 25.03 _reflns_number_total 5572 _reflns_number_gt 4119 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; DENZO and COLLECT ; _computing_cell_refinement 'DENZO and COLLECT' _computing_data_reduction 'DENZO and COLLECT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP _computing_publication_material CIFTAB _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^)+(0.0525P)^2^+1.9603P] 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 refined _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00049(11) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5572 _refine_ls_number_parameters 548 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0620 _refine_ls_R_factor_gt 0.0395 _refine_ls_wR_factor_ref 0.1031 _refine_ls_wR_factor_gt 0.0934 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.139712(18) 0.74671(6) 0.34140(2) 0.02362(16) Uani 1 1 d . . . F11 F 0.15651(4) 0.97854(13) 0.46107(5) 0.0325(3) Uani 1 1 d . . . F12 F 0.11321(4) 1.04770(14) 0.54387(5) 0.0391(3) Uani 1 1 d . . . F14 F 0.01610(4) 1.34189(14) 0.39864(6) 0.0418(4) Uani 1 1 d . . . F5 F 0.20607(4) 0.96118(14) 0.28363(6) 0.0383(3) Uani 1 1 d . . . F6 F 0.05113(4) 0.94820(14) 0.26597(6) 0.0380(3) Uani 1 1 d . . . F15 F 0.05601(5) 1.26879(14) 0.31399(6) 0.0370(3) Uani 1 1 d . . . O1 O 0.13852(5) 0.90554(15) 0.33778(6) 0.0284(4) Uani 1 1 d . . . F9 F 0.12173(5) 1.29458(16) 0.12575(6) 0.0494(4) Uani 1 1 d . . . F1 F 0.17964(5) 1.29834(14) 0.42541(6) 0.0413(4) Uani 1 1 d . . . F2 F 0.26628(5) 1.35518(16) 0.46182(6) 0.0496(4) Uani 1 1 d . . . F8 F 0.04615(5) 1.14098(16) 0.07368(6) 0.0475(4) Uani 1 1 d . . . F7 F 0.01164(5) 0.96891(16) 0.14536(6) 0.0478(4) Uani 1 1 d . . . F10 F 0.16275(5) 1.27246(14) 0.24474(6) 0.0424(4) Uani 1 1 d . . . F4 F 0.29364(5) 1.01987(17) 0.32197(7) 0.0548(4) Uani 1 1 d . . . F13 F 0.04330(4) 1.23345(16) 0.51438(6) 0.0449(4) Uani 1 1 d . . . F3 F 0.32475(5) 1.21896(18) 0.41112(8) 0.0593(5) Uani 1 1 d . . . C26 C 0.07073(7) 1.0326(2) 0.23241(10) 0.0294(5) Uani 1 1 d . . . C7 C 0.11404(7) 0.6885(2) 0.39916(9) 0.0257(5) Uani 1 1 d . . . C31 C 0.10819(7) 1.1168(2) 0.38238(9) 0.0247(5) Uani 1 1 d . . . C19 C 0.18821(7) 1.1212(2) 0.35435(9) 0.0255(5) Uani 1 1 d . . . C1 C 0.19666(7) 0.6869(2) 0.35950(10) 0.0284(5) Uani 1 1 d . . . C24 C 0.21995(8) 1.0579(2) 0.32950(10) 0.0300(5) Uani 1 1 d . . . C33 C 0.09945(7) 1.1012(2) 0.48655(9) 0.0289(5) Uani 1 1 d . . . C36 C 0.07225(7) 1.2094(2) 0.37045(10) 0.0268(5) Uani 1 1 d . . . C13 C 0.10952(7) 0.6730(2) 0.26920(10) 0.0264(5) Uani 1 1 d . . . C30 C 0.12555(8) 1.1922(2) 0.22266(10) 0.0300(5) Uani 1 1 d . . . C34 C 0.06405(7) 1.1946(2) 0.47165(10) 0.0303(5) Uani 1 1 d . . . C18 C 0.11800(8) 0.7240(3) 0.21539(10) 0.0323(5) Uani 1 1 d . . . C32 C 0.12073(7) 1.0664(2) 0.44267(10) 0.0260(5) Uani 1 1 d . . . C25 C 0.11026(7) 1.1029(2) 0.26138(10) 0.0265(5) Uani 1 1 d . . . C28 C 0.06674(8) 1.1302(3) 0.13430(10) 0.0346(6) Uani 1 1 d . . . C35 C 0.05048(7) 1.2495(2) 0.41357(10) 0.0293(5) Uani 1 1 d . . . C23 C 0.26483(8) 1.0876(3) 0.34730(11) 0.0358(6) Uani 1 1 d . . . C9 C 0.11251(10) 0.5499(3) 0.48741(11) 0.0422(6) Uani 1 1 d . . . C20 C 0.20625(8) 1.2230(2) 0.39846(10) 0.0300(5) Uani 1 1 d . . . C12 C 0.07251(8) 0.7467(3) 0.39827(11) 0.0321(5) Uani 1 1 d . . . C27 C 0.04933(7) 1.0428(3) 0.17063(11) 0.0339(5) Uani 1 1 d . . . C21 C 0.25131(8) 1.2562(2) 0.41799(11) 0.0351(6) Uani 1 1 d . . . C22 C 0.28076(8) 1.1871(3) 0.39269(12) 0.0397(6) Uani 1 1 d . . . C6 C 0.20970(9) 0.5831(3) 0.32435(11) 0.0361(6) Uani 1 1 d . . . C29 C 0.10494(8) 1.2065(3) 0.16079(10) 0.0342(6) Uani 1 1 d . . . C10 C 0.07185(9) 0.6080(3) 0.48679(11) 0.0420(6) Uani 1 1 d . . . C8 C 0.13405(9) 0.5895(2) 0.44339(11) 0.0335(5) Uani 1 1 d . . . C3 C 0.27304(9) 0.7167(3) 0.41944(14) 0.0470(7) Uani 1 1 d . . . C2 C 0.22840(8) 0.7531(3) 0.40714(12) 0.0366(6) Uani 1 1 d . . . B1 B 0.13608(8) 1.0686(3) 0.33354(11) 0.0258(5) Uani 1 1 d . . . C16 C 0.06096(9) 0.5718(3) 0.15525(12) 0.0400(6) Uani 1 1 d . . . C17 C 0.09374(8) 0.6738(3) 0.15894(11) 0.0378(6) Uani 1 1 d . . . C15 C 0.05298(10) 0.5181(3) 0.20808(12) 0.0461(7) Uani 1 1 d . . . C14 C 0.07679(9) 0.5697(3) 0.26498(11) 0.0379(6) Uani 1 1 d . . . C11 C 0.05183(9) 0.7064(3) 0.44245(12) 0.0408(6) Uani 1 1 d . . . C4 C 0.28605(10) 0.6140(3) 0.38379(14) 0.0523(8) Uani 1 1 d . . . C5 C 0.25491(10) 0.5480(3) 0.33703(13) 0.0469(7) Uani 1 1 d . . . H8 H 0.1623(8) 0.549(2) 0.4447(10) 0.024(6) Uiso 1 1 d . . . H18 H 0.1397(9) 0.791(3) 0.2179(11) 0.039(7) Uiso 1 1 d . . . H2 H 0.2186(9) 0.827(3) 0.4293(11) 0.042(7) Uiso 1 1 d . . . H17 H 0.0984(9) 0.709(3) 0.1207(13) 0.052(8) Uiso 1 1 d . . . H11 H 0.0245(10) 0.750(3) 0.4434(12) 0.048(7) Uiso 1 1 d . . . H14 H 0.0717(8) 0.538(3) 0.3026(12) 0.042(7) Uiso 1 1 d . . . H5 H 0.2614(9) 0.479(3) 0.3124(12) 0.051(8) Uiso 1 1 d . . . H16 H 0.0423(8) 0.534(3) 0.1156(12) 0.042(7) Uiso 1 1 d . . . H10 H 0.0573(9) 0.583(3) 0.5183(12) 0.052(7) Uiso 1 1 d . . . H9 H 0.1269(9) 0.484(3) 0.5173(12) 0.049(7) Uiso 1 1 d . . . H6 H 0.1885(8) 0.535(2) 0.2897(11) 0.034(6) Uiso 1 1 d . . . H4 H 0.3173(10) 0.593(3) 0.3925(12) 0.057(8) Uiso 1 1 d . . . H12 H 0.0594(9) 0.812(3) 0.3674(13) 0.045(7) Uiso 1 1 d . . . H3 H 0.2935(9) 0.764(3) 0.4508(12) 0.045(7) Uiso 1 1 d . . . H15 H 0.0280(9) 0.452(3) 0.2058(11) 0.048(7) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0235(3) 0.0249(3) 0.0220(3) -0.0004(2) 0.0054(2) 0.0001(2) F11 0.0285(7) 0.0387(8) 0.0276(7) 0.0027(6) 0.0029(6) 0.0080(6) F12 0.0383(8) 0.0550(9) 0.0231(7) 0.0057(6) 0.0069(6) 0.0010(6) F14 0.0328(8) 0.0475(8) 0.0435(8) -0.0033(6) 0.0078(7) 0.0145(6) F5 0.0393(8) 0.0431(8) 0.0367(8) -0.0092(6) 0.0177(6) -0.0047(6) F6 0.0269(7) 0.0482(8) 0.0362(8) 0.0092(6) 0.0044(6) -0.0067(6) F15 0.0416(8) 0.0388(8) 0.0299(7) 0.0094(6) 0.0086(6) 0.0134(6) O1 0.0314(9) 0.0237(8) 0.0295(8) 0.0005(6) 0.0073(7) -0.0006(6) F9 0.0506(9) 0.0633(10) 0.0374(8) 0.0215(7) 0.0172(7) 0.0045(7) F1 0.0426(9) 0.0366(8) 0.0480(9) -0.0136(6) 0.0178(7) -0.0065(6) F2 0.0521(10) 0.0557(9) 0.0358(8) -0.0071(7) 0.0035(7) -0.0267(8) F8 0.0434(9) 0.0722(10) 0.0224(7) 0.0049(7) 0.0015(6) 0.0133(8) F7 0.0315(8) 0.0618(10) 0.0408(8) -0.0013(7) -0.0056(7) -0.0065(7) F10 0.0398(8) 0.0448(8) 0.0389(8) 0.0102(6) 0.0046(7) -0.0127(7) F4 0.0356(9) 0.0715(11) 0.0654(10) 0.0006(8) 0.0275(8) 0.0049(7) F13 0.0344(8) 0.0713(10) 0.0316(8) -0.0108(7) 0.0133(7) 0.0036(7) F3 0.0264(8) 0.0844(12) 0.0632(11) 0.0053(9) 0.0054(8) -0.0179(8) C26 0.0264(12) 0.0330(13) 0.0291(12) 0.0058(10) 0.0081(10) 0.0030(10) C7 0.0298(13) 0.0255(11) 0.0209(11) -0.0017(9) 0.0057(10) -0.0011(9) C31 0.0242(12) 0.0244(11) 0.0240(11) 0.0007(9) 0.0040(9) -0.0032(9) C19 0.0245(12) 0.0263(12) 0.0250(11) 0.0047(9) 0.0054(9) -0.0004(9) C1 0.0254(12) 0.0316(13) 0.0293(12) 0.0043(10) 0.0094(10) 0.0021(10) C24 0.0320(13) 0.0304(12) 0.0287(12) 0.0005(10) 0.0100(10) -0.0016(10) C33 0.0295(13) 0.0354(13) 0.0196(11) -0.0009(9) 0.0028(10) -0.0052(10) C36 0.0268(12) 0.0280(12) 0.0235(11) 0.0032(9) 0.0035(10) -0.0001(9) C13 0.0234(12) 0.0280(12) 0.0265(11) -0.0009(9) 0.0050(9) 0.0012(9) C30 0.0270(13) 0.0321(13) 0.0305(13) 0.0019(10) 0.0073(10) -0.0003(10) C34 0.0239(12) 0.0426(14) 0.0259(12) -0.0084(10) 0.0097(10) -0.0030(10) C18 0.0296(13) 0.0404(14) 0.0269(12) -0.0013(11) 0.0076(10) -0.0068(11) C32 0.0203(11) 0.0268(12) 0.0281(12) 0.0010(9) 0.0019(9) 0.0011(9) C25 0.0250(12) 0.0274(12) 0.0273(12) -0.0001(9) 0.0075(10) 0.0038(9) C28 0.0336(14) 0.0457(14) 0.0217(12) 0.0032(11) 0.0031(10) 0.0142(11) C35 0.0210(12) 0.0291(12) 0.0364(13) -0.0040(10) 0.0054(10) 0.0034(10) C23 0.0286(13) 0.0434(15) 0.0390(14) 0.0069(12) 0.0152(11) 0.0023(11) C9 0.0566(18) 0.0397(15) 0.0271(13) 0.0098(12) 0.0061(12) -0.0058(13) C20 0.0313(13) 0.0318(13) 0.0277(12) 0.0022(10) 0.0095(10) -0.0029(10) C12 0.0274(13) 0.0370(14) 0.0322(13) 0.0010(11) 0.0086(11) -0.0009(11) C27 0.0235(13) 0.0414(14) 0.0329(13) -0.0018(11) 0.0014(10) 0.0034(10) C21 0.0375(14) 0.0375(13) 0.0262(12) 0.0024(11) 0.0021(11) -0.0137(11) C22 0.0225(13) 0.0522(16) 0.0409(14) 0.0107(12) 0.0029(11) -0.0101(11) C6 0.0368(15) 0.0409(14) 0.0320(13) 0.0062(11) 0.0116(12) 0.0091(12) C29 0.0372(14) 0.0406(14) 0.0280(13) 0.0098(11) 0.0147(11) 0.0067(11) C10 0.0525(18) 0.0471(16) 0.0319(14) -0.0025(12) 0.0212(13) -0.0130(13) C8 0.0357(15) 0.0325(13) 0.0311(13) 0.0016(10) 0.0070(11) 0.0004(11) C3 0.0280(15) 0.0533(17) 0.0525(18) 0.0136(14) -0.0012(14) -0.0051(13) C2 0.0306(14) 0.0371(14) 0.0390(14) 0.0059(12) 0.0045(12) 0.0033(11) B1 0.0277(14) 0.0223(13) 0.0269(13) 0.0018(10) 0.0069(11) 0.0000(10) C16 0.0354(14) 0.0516(16) 0.0306(13) -0.0111(12) 0.0047(11) -0.0051(12) C17 0.0361(15) 0.0521(16) 0.0250(13) -0.0016(11) 0.0082(11) -0.0011(12) C15 0.0489(17) 0.0517(17) 0.0373(15) -0.0117(13) 0.0113(13) -0.0206(14) C14 0.0466(16) 0.0396(14) 0.0287(13) -0.0036(11) 0.0123(12) -0.0117(12) C11 0.0398(16) 0.0469(16) 0.0416(15) -0.0062(13) 0.0211(13) -0.0066(13) C4 0.0285(15) 0.071(2) 0.0613(19) 0.0333(17) 0.0182(15) 0.0160(14) C5 0.0456(18) 0.0590(18) 0.0418(16) 0.0142(14) 0.0216(14) 0.0235(14) _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 P1 O1 1.4971(15) . ? P1 C13 1.783(2) . ? P1 C1 1.791(2) . ? P1 C7 1.791(2) . ? F11 C32 1.355(2) . ? F12 C33 1.345(2) . ? F14 C35 1.345(3) . ? F5 C24 1.357(3) . ? F6 C26 1.353(2) . ? F15 C36 1.357(2) . ? O1 B1 1.538(3) . ? F9 C29 1.346(3) . ? F1 C20 1.353(2) . ? F2 C21 1.346(3) . ? F8 C28 1.347(3) . ? F7 C27 1.345(3) . ? F10 C30 1.355(3) . ? F4 C23 1.347(3) . ? F13 C34 1.350(2) . ? F3 C22 1.347(3) . ? C26 C27 1.375(3) . ? C26 C25 1.389(3) . ? C7 C8 1.383(3) . ? C7 C12 1.395(3) . ? C31 C36 1.382(3) . ? C31 C32 1.393(3) . ? C31 B1 1.643(3) . ? C19 C20 1.385(3) . ? C19 C24 1.395(3) . ? C19 B1 1.632(3) . ? C1 C6 1.388(3) . ? C1 C2 1.390(3) . ? C24 C23 1.368(3) . ? C33 C32 1.373(3) . ? C33 C34 1.374(3) . ? C36 C35 1.382(3) . ? C13 C14 1.390(3) . ? C13 C18 1.398(3) . ? C30 C29 1.375(3) . ? C30 C25 1.388(3) . ? C34 C35 1.365(3) . ? C18 C17 1.375(3) . ? C25 B1 1.639(3) . ? C28 C27 1.374(3) . ? C28 C29 1.374(4) . ? C23 C22 1.376(4) . ? C9 C10 1.371(4) . ? C9 C8 1.393(3) . ? C20 C21 1.381(3) . ? C12 C11 1.380(3) . ? C21 C22 1.368(3) . ? C6 C5 1.392(4) . ? C10 C11 1.381(4) . ? C3 C2 1.379(4) . ? C3 C4 1.388(4) . ? C16 C15 1.380(3) . ? C16 C17 1.384(3) . ? C15 C14 1.383(4) . ? C4 C5 1.369(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 P1 C13 109.85(9) . . ? O1 P1 C1 109.52(9) . . ? C13 P1 C1 108.89(10) . . ? O1 P1 C7 109.63(9) . . ? C13 P1 C7 108.70(10) . . ? C1 P1 C7 110.23(10) . . ? P1 O1 B1 178.66(16) . . ? F6 C26 C27 116.4(2) . . ? F6 C26 C25 119.37(19) . . ? C27 C26 C25 124.3(2) . . ? C8 C7 C12 120.3(2) . . ? C8 C7 P1 122.12(17) . . ? C12 C7 P1 117.60(17) . . ? C36 C31 C32 113.50(18) . . ? C36 C31 B1 126.09(19) . . ? C32 C31 B1 120.39(19) . . ? C20 C19 C24 113.3(2) . . ? C20 C19 B1 126.15(18) . . ? C24 C19 B1 120.49(19) . . ? C6 C1 C2 120.2(2) . . ? C6 C1 P1 120.99(19) . . ? C2 C1 P1 118.70(17) . . ? F5 C24 C23 116.46(19) . . ? F5 C24 C19 118.90(19) . . ? C23 C24 C19 124.6(2) . . ? F12 C33 C32 121.2(2) . . ? F12 C33 C34 119.73(18) . . ? C32 C33 C34 119.1(2) . . ? F15 C36 C31 120.96(18) . . ? F15 C36 C35 115.03(19) . . ? C31 C36 C35 124.0(2) . . ? C14 C13 C18 119.3(2) . . ? C14 C13 P1 121.66(16) . . ? C18 C13 P1 119.03(17) . . ? F10 C30 C29 115.52(19) . . ? F10 C30 C25 120.7(2) . . ? C29 C30 C25 123.8(2) . . ? F13 C34 C35 120.2(2) . . ? F13 C34 C33 120.3(2) . . ? C35 C34 C33 119.49(19) . . ? C17 C18 C13 120.2(2) . . ? F11 C32 C33 116.11(19) . . ? F11 C32 C31 119.53(18) . . ? C33 C32 C31 124.4(2) . . ? C30 C25 C26 113.7(2) . . ? C30 C25 B1 126.03(19) . . ? C26 C25 B1 120.12(18) . . ? F8 C28 C27 119.9(2) . . ? F8 C28 C29 121.0(2) . . ? C27 C28 C29 119.1(2) . . ? F14 C35 C34 119.99(19) . . ? F14 C35 C36 120.5(2) . . ? C34 C35 C36 119.5(2) . . ? F4 C23 C24 121.2(2) . . ? F4 C23 C22 119.6(2) . . ? C24 C23 C22 119.1(2) . . ? C10 C9 C8 120.5(2) . . ? F1 C20 C21 115.3(2) . . ? F1 C20 C19 120.69(19) . . ? C21 C20 C19 124.0(2) . . ? C11 C12 C7 119.6(2) . . ? F7 C27 C28 119.7(2) . . ? F7 C27 C26 121.0(2) . . ? C28 C27 C26 119.3(2) . . ? F2 C21 C22 120.1(2) . . ? F2 C21 C20 120.4(2) . . ? C22 C21 C20 119.5(2) . . ? F3 C22 C21 120.1(2) . . ? F3 C22 C23 120.5(2) . . ? C21 C22 C23 119.4(2) . . ? C1 C6 C5 119.0(3) . . ? F9 C29 C28 119.5(2) . . ? F9 C29 C30 120.8(2) . . ? C28 C29 C30 119.7(2) . . ? C9 C10 C11 120.3(2) . . ? C7 C8 C9 119.2(2) . . ? C2 C3 C4 119.5(3) . . ? C3 C2 C1 120.2(3) . . ? O1 B1 C19 104.91(17) . . ? O1 B1 C25 105.12(17) . . ? C19 B1 C25 113.67(17) . . ? O1 B1 C31 105.06(16) . . ? C19 B1 C31 112.69(18) . . ? C25 B1 C31 114.21(18) . . ? C15 C16 C17 120.4(2) . . ? C18 C17 C16 120.0(2) . . ? C16 C15 C14 119.9(2) . . ? C15 C14 C13 120.2(2) . . ? C12 C11 C10 120.2(3) . . ? C5 C4 C3 120.5(3) . . ? C4 C5 C6 120.6(3) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.265 _refine_diff_density_min -0.381 _refine_diff_density_rms 0.051