Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_p21overc _database_code_CSD 187009 _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Cowley, Alan' 'Jones, Jamie N.' 'Macdonald, Charles L. B.' _publ_contact_author_name 'Dr Alan Cowley' _publ_contact_author_address ; Chemistry & Biochemistry The University of Texas-Austin 24th and Speedway Austin Texas 78712 UNITED STATES OF AMERICA ; _publ_contact_author_email 'COWLEY@MAIL.UTEXAS.EDU' _publ_section_title ; The crystal structure of the pentamethylcyclopentadienyl cation is that of the pentamethylcyclopentenyl cation ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; pentamethylcyclopentenyl tetrakis(pentafluorophenyl)borate ; _chemical_melting_point 201 _chemical_formula_moiety '[C10 H17][C24 B F20]' _chemical_formula_sum 'C34 H17 B F20' _chemical_formula_weight 816.29 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' 'F' 'F' 0.0171 0.0103 '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 13.202(3) _cell_length_b 13.757(3) _cell_length_c 17.409(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.07(3) _cell_angle_gamma 90.00 _cell_volume 3161.8(11) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used all _cell_measurement_theta_min 2.96 _cell_measurement_theta_max 27.55 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas N/A _exptl_crystal_density_diffrn 1.715 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1624 _exptl_absorpt_coefficient_mu 0.182 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Nonius KAPPA-CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 'n/a' _diffrn_standards_interval_count 'n/a' _diffrn_standards_interval_time 'n/a' _diffrn_standards_decay_% 'n/a' _diffrn_reflns_number 19057 _diffrn_reflns_av_R_equivalents 0.0427 _diffrn_reflns_av_sigmaI/netI 0.0634 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.96 _diffrn_reflns_theta_max 27.55 _reflns_number_total 7025 _reflns_number_gt 4455 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement Denzo-SMN _computing_data_reduction Scalepack _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXP-97 (Sheldrick, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0272P)^2^+1.9594P] 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 0.0032(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7025 _refine_ls_number_parameters 565 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1034 _refine_ls_R_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.0974 _refine_ls_wR_factor_gt 0.0837 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.029 _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 C1 C -0.27424(18) 0.74113(17) 0.38680(13) 0.0344(6) Uani 1 1 d . . . C2 C -0.27186(18) 0.83631(16) 0.35901(13) 0.0320(5) Uani 1 1 d . . . C3 C -0.18671(19) 0.84601(18) 0.31322(14) 0.0391(6) Uani 1 1 d . . . C4 C -0.1263(2) 0.75605(19) 0.31144(16) 0.0457(7) Uani 1 1 d . . . C5 C -0.18608(18) 0.68399(18) 0.35933(15) 0.0363(6) Uani 1 1 d . . . C11 C -0.3552(2) 0.6985(2) 0.43297(18) 0.0413(6) Uani 1 1 d . . . C12 C -0.3490(2) 0.9134(2) 0.37425(19) 0.0435(7) Uani 1 1 d . . . C13 C -0.1575(3) 0.9364(3) 0.2719(2) 0.0598(9) Uani 1 1 d . . . C14 C -0.0933(3) 0.7218(3) 0.2324(2) 0.0597(9) Uani 1 1 d . . . C15 C -0.1251(3) 0.6373(2) 0.4242(2) 0.0527(8) Uani 1 1 d . . . C20 C 0.28304(16) 0.74286(15) 0.34612(12) 0.0255(5) Uani 1 1 d . . . C21 C 0.34894(17) 0.74792(15) 0.40840(12) 0.0272(5) Uani 1 1 d . . . C22 C 0.35168(17) 0.68300(17) 0.46804(12) 0.0311(5) Uani 1 1 d . . . C23 C 0.28453(18) 0.60690(16) 0.46869(12) 0.0317(5) Uani 1 1 d . . . C24 C 0.21496(17) 0.59914(16) 0.41070(13) 0.0303(5) Uani 1 1 d . . . C25 C 0.21473(16) 0.66673(16) 0.35175(12) 0.0268(5) Uani 1 1 d . . . C30 C 0.40264(16) 0.84067(15) 0.24177(12) 0.0246(5) Uani 1 1 d . . . C31 C 0.42337(16) 0.91988(16) 0.19446(12) 0.0271(5) Uani 1 1 d . . . C32 C 0.51195(18) 0.93368(17) 0.15485(12) 0.0325(6) Uani 1 1 d . . . C33 C 0.58719(17) 0.86480(18) 0.16077(13) 0.0334(6) Uani 1 1 d . . . C34 C 0.57170(17) 0.78461(17) 0.20598(13) 0.0304(5) Uani 1 1 d . . . C35 C 0.48107(17) 0.77378(16) 0.24419(12) 0.0274(5) Uani 1 1 d . . . C40 C 0.25026(16) 0.92486(15) 0.32814(12) 0.0258(5) Uani 1 1 d . . . C41 C 0.15043(18) 0.93001(16) 0.35288(12) 0.0306(5) Uani 1 1 d . . . C42 C 0.11068(19) 1.00107(19) 0.39947(13) 0.0396(6) Uani 1 1 d . . . C43 C 0.1740(2) 1.07162(18) 0.42735(13) 0.0433(7) Uani 1 1 d . . . C44 C 0.2745(2) 1.07003(17) 0.40689(13) 0.0387(6) Uani 1 1 d . . . C45 C 0.31010(18) 0.99870(16) 0.35824(12) 0.0295(5) Uani 1 1 d . . . C50 C 0.21922(15) 0.80381(15) 0.20235(12) 0.0237(5) Uani 1 1 d . . . C51 C 0.15006(16) 0.86321(15) 0.16571(12) 0.0255(5) Uani 1 1 d . . . C52 C 0.09996(16) 0.83925(16) 0.09825(12) 0.0285(5) Uani 1 1 d . . . C53 C 0.11922(17) 0.75240(17) 0.06295(12) 0.0292(5) Uani 1 1 d . . . C54 C 0.18837(17) 0.69053(16) 0.09558(12) 0.0288(5) Uani 1 1 d . . . C55 C 0.23625(16) 0.71690(15) 0.16270(12) 0.0262(5) Uani 1 1 d . . . B B 0.28825(19) 0.82847(17) 0.27950(13) 0.0237(5) Uani 1 1 d . . . F21 F 0.41809(10) 0.82095(9) 0.41130(7) 0.0352(3) Uani 1 1 d . . . F22 F 0.41947(11) 0.69253(10) 0.52559(7) 0.0445(4) Uani 1 1 d . . . F23 F 0.28730(11) 0.54118(10) 0.52629(8) 0.0460(4) Uani 1 1 d . . . F24 F 0.14643(11) 0.52606(10) 0.41137(8) 0.0432(4) Uani 1 1 d . . . F25 F 0.14094(9) 0.65385(9) 0.29814(7) 0.0350(3) Uani 1 1 d . . . F31 F 0.35128(9) 0.98944(9) 0.18521(7) 0.0332(3) Uani 1 1 d . . . F32 F 0.52524(11) 1.01181(10) 0.10930(8) 0.0469(4) Uani 1 1 d . . . F33 F 0.67587(10) 0.87672(11) 0.12283(8) 0.0503(4) Uani 1 1 d . . . F34 F 0.64543(10) 0.71689(10) 0.21345(8) 0.0427(4) Uani 1 1 d . . . F35 F 0.47323(10) 0.69096(9) 0.28649(7) 0.0357(3) Uani 1 1 d . . . F41 F 0.08455(9) 0.85959(10) 0.33005(7) 0.0375(3) Uani 1 1 d . . . F42 F 0.01124(12) 1.00154(13) 0.41738(8) 0.0581(4) Uani 1 1 d . . . F43 F 0.13815(14) 1.14235(12) 0.47369(9) 0.0682(5) Uani 1 1 d . . . F44 F 0.33763(13) 1.13857(10) 0.43534(8) 0.0545(4) Uani 1 1 d . . . F45 F 0.41022(10) 1.00396(9) 0.34212(7) 0.0369(3) Uani 1 1 d . . . F51 F 0.12679(10) 0.95242(9) 0.19464(7) 0.0340(3) Uani 1 1 d . . . F52 F 0.03285(10) 0.90186(10) 0.06695(7) 0.0417(4) Uani 1 1 d . . . F53 F 0.07326(10) 0.72850(10) -0.00341(7) 0.0411(4) Uani 1 1 d . . . F54 F 0.20986(11) 0.60527(10) 0.06087(8) 0.0433(4) Uani 1 1 d . . . F55 F 0.30430(10) 0.65221(9) 0.19113(7) 0.0344(3) Uani 1 1 d . . . H4 H -0.063(3) 0.770(2) 0.3440(19) 0.088(11) Uiso 1 1 d . . . H5 H -0.2098(17) 0.6326(18) 0.3271(14) 0.037(7) Uiso 1 1 d . . . H11A H -0.327(3) 0.671(3) 0.477(3) 0.117(15) Uiso 1 1 d . . . H11B H -0.379(3) 0.645(3) 0.409(2) 0.108(14) Uiso 1 1 d . . . H11C H -0.409(3) 0.741(2) 0.4469(19) 0.081(11) Uiso 1 1 d . . . H12A H -0.330(3) 0.959(3) 0.409(2) 0.123(16) Uiso 1 1 d . . . H12B H -0.408(4) 0.888(3) 0.390(3) 0.136(18) Uiso 1 1 d . . . H12C H -0.366(3) 0.952(3) 0.327(3) 0.121(14) Uiso 1 1 d . . . H13A H -0.165(4) 0.919(4) 0.219(3) 0.16(2) Uiso 1 1 d . . . H13B H -0.085(4) 0.944(3) 0.263(3) 0.134(17) Uiso 1 1 d . . . H13C H -0.197(3) 0.988(3) 0.282(2) 0.126(18) Uiso 1 1 d . . . H14A H -0.156(2) 0.711(2) 0.2011(17) 0.068(9) Uiso 1 1 d . . . H14B H -0.058(2) 0.657(3) 0.2381(18) 0.077(11) Uiso 1 1 d . . . H14C H -0.053(3) 0.768(3) 0.205(2) 0.103(13) Uiso 1 1 d . . . H15A H -0.168(2) 0.583(2) 0.4490(18) 0.082(10) Uiso 1 1 d . . . H15B H -0.098(2) 0.687(2) 0.4581(19) 0.080(11) Uiso 1 1 d . . . H15C H -0.068(2) 0.610(2) 0.3995(17) 0.064(10) 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 C1 0.0340(13) 0.0304(13) 0.0388(13) -0.0017(11) -0.0070(11) -0.0047(11) C2 0.0347(14) 0.0277(13) 0.0337(13) -0.0022(10) -0.0085(11) -0.0069(11) C3 0.0401(15) 0.0379(14) 0.0393(14) 0.0061(11) -0.0091(12) -0.0108(12) C4 0.0421(16) 0.0434(16) 0.0517(17) 0.0057(13) 0.0044(14) -0.0045(13) C5 0.0316(13) 0.0309(13) 0.0463(15) -0.0031(12) -0.0084(12) -0.0045(11) C11 0.0432(17) 0.0355(15) 0.0450(16) 0.0018(13) 0.0032(14) -0.0044(14) C12 0.0493(18) 0.0292(14) 0.0522(18) -0.0020(13) -0.0041(15) -0.0007(13) C13 0.064(2) 0.051(2) 0.065(2) 0.0245(17) 0.0057(18) -0.0097(18) C14 0.0426(19) 0.073(2) 0.063(2) -0.0087(18) 0.0103(17) -0.0047(18) C15 0.0521(19) 0.0370(16) 0.069(2) 0.0048(16) -0.0212(17) 0.0006(15) C20 0.0286(12) 0.0241(11) 0.0238(11) -0.0017(9) 0.0021(10) 0.0038(10) C21 0.0301(12) 0.0247(12) 0.0269(12) 0.0008(9) 0.0015(10) 0.0003(10) C22 0.0330(13) 0.0368(14) 0.0235(12) 0.0019(10) -0.0015(10) 0.0079(11) C23 0.0414(14) 0.0290(13) 0.0247(12) 0.0087(10) 0.0091(11) 0.0083(11) C24 0.0354(13) 0.0226(12) 0.0329(13) 0.0002(10) 0.0103(11) -0.0020(10) C25 0.0274(12) 0.0282(12) 0.0247(11) -0.0018(9) -0.0007(10) 0.0021(10) C30 0.0259(12) 0.0262(12) 0.0215(11) -0.0037(9) -0.0036(9) -0.0024(10) C31 0.0277(12) 0.0277(12) 0.0260(12) -0.0024(10) -0.0037(10) -0.0015(10) C32 0.0394(15) 0.0318(13) 0.0264(12) 0.0020(10) 0.0004(11) -0.0108(11) C33 0.0255(13) 0.0456(15) 0.0292(12) -0.0093(11) 0.0047(10) -0.0099(11) C34 0.0243(12) 0.0357(13) 0.0311(12) -0.0094(11) -0.0037(10) 0.0044(11) C35 0.0311(13) 0.0274(12) 0.0235(11) -0.0004(9) -0.0043(10) -0.0001(10) C40 0.0314(13) 0.0252(12) 0.0209(11) 0.0030(9) -0.0015(9) 0.0037(10) C41 0.0373(14) 0.0312(13) 0.0233(11) 0.0006(10) -0.0039(10) 0.0013(11) C42 0.0416(15) 0.0502(16) 0.0270(12) -0.0007(12) 0.0058(11) 0.0132(13) C43 0.069(2) 0.0347(14) 0.0264(13) -0.0090(11) 0.0018(13) 0.0165(14) C44 0.0635(18) 0.0256(13) 0.0269(13) -0.0027(10) -0.0072(12) -0.0019(12) C45 0.0370(14) 0.0275(12) 0.0241(11) 0.0015(10) -0.0033(10) 0.0011(11) C50 0.0231(11) 0.0232(11) 0.0246(11) 0.0014(9) 0.0006(9) -0.0033(9) C51 0.0279(12) 0.0229(11) 0.0257(11) -0.0008(9) 0.0014(10) -0.0010(10) C52 0.0272(12) 0.0323(13) 0.0262(12) 0.0072(10) -0.0033(10) 0.0023(10) C53 0.0290(12) 0.0370(13) 0.0215(11) -0.0013(10) -0.0035(10) -0.0070(11) C54 0.0331(13) 0.0253(12) 0.0280(12) -0.0058(10) 0.0022(10) -0.0014(10) C55 0.0248(12) 0.0261(12) 0.0277(12) 0.0022(10) -0.0024(10) 0.0015(10) B 0.0260(13) 0.0221(12) 0.0229(12) 0.0012(10) -0.0009(10) 0.0008(11) F21 0.0381(8) 0.0359(7) 0.0316(7) 0.0046(6) -0.0088(6) -0.0081(6) F22 0.0478(9) 0.0563(9) 0.0293(7) 0.0114(7) -0.0099(7) 0.0029(7) F23 0.0619(10) 0.0412(8) 0.0350(8) 0.0171(6) 0.0060(7) 0.0056(7) F24 0.0516(9) 0.0336(8) 0.0446(8) 0.0081(6) 0.0073(7) -0.0111(7) F25 0.0358(8) 0.0347(7) 0.0345(7) 0.0031(6) -0.0035(6) -0.0096(6) F31 0.0375(8) 0.0280(7) 0.0341(7) 0.0065(6) -0.0017(6) 0.0013(6) F32 0.0534(9) 0.0421(8) 0.0452(8) 0.0098(7) 0.0096(7) -0.0135(7) F33 0.0347(8) 0.0668(10) 0.0496(9) -0.0069(8) 0.0145(7) -0.0115(7) F34 0.0315(8) 0.0523(9) 0.0444(8) -0.0121(7) -0.0014(6) 0.0090(7) F35 0.0375(8) 0.0316(7) 0.0379(7) 0.0038(6) -0.0002(6) 0.0082(6) F41 0.0311(7) 0.0465(8) 0.0349(7) -0.0020(6) 0.0027(6) -0.0018(7) F42 0.0495(10) 0.0787(12) 0.0460(9) -0.0091(8) 0.0125(8) 0.0205(9) F43 0.0970(14) 0.0568(10) 0.0508(10) -0.0250(8) 0.0107(9) 0.0202(10) F44 0.0880(12) 0.0372(8) 0.0384(8) -0.0121(7) -0.0068(8) -0.0125(8) F45 0.0413(8) 0.0330(7) 0.0364(7) -0.0044(6) -0.0047(6) -0.0083(6) F51 0.0418(8) 0.0283(7) 0.0317(7) -0.0027(6) -0.0066(6) 0.0088(6) F52 0.0447(8) 0.0422(8) 0.0381(8) 0.0013(6) -0.0161(7) 0.0099(7) F53 0.0459(8) 0.0476(8) 0.0296(7) -0.0067(6) -0.0131(6) -0.0025(7) F54 0.0547(9) 0.0362(8) 0.0389(8) -0.0151(6) -0.0094(7) 0.0063(7) F55 0.0391(8) 0.0279(7) 0.0363(7) -0.0039(6) -0.0085(6) 0.0080(6) _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 1.396(3) . ? C1 C11 1.461(4) . ? C1 C5 1.484(3) . ? C2 C3 1.385(3) . ? C2 C12 1.494(4) . ? C3 C4 1.473(4) . ? C3 C13 1.488(4) . ? C4 C5 1.517(4) . ? C4 C14 1.518(4) . ? C5 C15 1.527(4) . ? C20 C25 1.386(3) . ? C20 C21 1.391(3) . ? C20 B 1.654(3) . ? C21 F21 1.358(2) . ? C21 C22 1.370(3) . ? C22 F22 1.349(3) . ? C22 C23 1.372(3) . ? C23 F23 1.351(2) . ? C23 C24 1.368(3) . ? C24 F24 1.353(3) . ? C24 C25 1.385(3) . ? C25 F25 1.360(2) . ? C30 C35 1.386(3) . ? C30 C31 1.393(3) . ? C30 B 1.656(3) . ? C31 F31 1.359(2) . ? C31 C32 1.372(3) . ? C32 F32 1.347(3) . ? C32 C33 1.377(3) . ? C33 F33 1.355(3) . ? C33 C34 1.371(3) . ? C34 F34 1.354(3) . ? C34 C35 1.378(3) . ? C35 F35 1.361(2) . ? C40 C41 1.389(3) . ? C40 C45 1.389(3) . ? C40 B 1.652(3) . ? C41 F41 1.361(3) . ? C41 C42 1.375(3) . ? C42 F42 1.350(3) . ? C42 C43 1.369(4) . ? C43 F43 1.350(3) . ? C43 C44 1.374(4) . ? C44 F44 1.352(3) . ? C44 C45 1.379(3) . ? C45 F45 1.354(3) . ? C50 C51 1.381(3) . ? C50 C55 1.399(3) . ? C50 B 1.657(3) . ? C51 F51 1.362(2) . ? C51 C52 1.387(3) . ? C52 F52 1.350(2) . ? C52 C53 1.368(3) . ? C53 F53 1.345(2) . ? C53 C54 1.371(3) . ? C54 F54 1.350(2) . ? C54 C55 1.377(3) . ? C55 F55 1.358(2) . ? 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 C11 125.7(2) . . ? C2 C1 C5 111.5(2) . . ? C11 C1 C5 122.7(2) . . ? C3 C2 C1 108.0(2) . . ? C3 C2 C12 126.0(2) . . ? C1 C2 C12 126.0(2) . . ? C2 C3 C4 111.8(2) . . ? C2 C3 C13 124.7(3) . . ? C4 C3 C13 123.5(3) . . ? C3 C4 C5 104.8(2) . . ? C3 C4 C14 115.8(3) . . ? C5 C4 C14 116.4(3) . . ? C1 C5 C4 103.9(2) . . ? C1 C5 C15 113.4(2) . . ? C4 C5 C15 114.0(2) . . ? C25 C20 C21 112.90(19) . . ? C25 C20 B 127.97(19) . . ? C21 C20 B 118.97(19) . . ? F21 C21 C22 115.9(2) . . ? F21 C21 C20 119.05(18) . . ? C22 C21 C20 125.0(2) . . ? F22 C22 C21 121.1(2) . . ? F22 C22 C23 119.7(2) . . ? C21 C22 C23 119.2(2) . . ? F23 C23 C24 120.9(2) . . ? F23 C23 C22 120.0(2) . . ? C24 C23 C22 119.1(2) . . ? F24 C24 C23 120.0(2) . . ? F24 C24 C25 120.3(2) . . ? C23 C24 C25 119.7(2) . . ? F25 C25 C24 114.96(19) . . ? F25 C25 C20 121.05(19) . . ? C24 C25 C20 124.0(2) . . ? C35 C30 C31 112.96(19) . . ? C35 C30 B 127.04(19) . . ? C31 C30 B 119.57(19) . . ? F31 C31 C32 116.13(19) . . ? F31 C31 C30 118.87(19) . . ? C32 C31 C30 125.0(2) . . ? F32 C32 C31 121.2(2) . . ? F32 C32 C33 119.9(2) . . ? C31 C32 C33 118.9(2) . . ? F33 C33 C34 120.5(2) . . ? F33 C33 C32 120.3(2) . . ? C34 C33 C32 119.3(2) . . ? F34 C34 C33 120.1(2) . . ? F34 C34 C35 120.3(2) . . ? C33 C34 C35 119.6(2) . . ? F35 C35 C34 114.74(19) . . ? F35 C35 C30 121.00(19) . . ? C34 C35 C30 124.3(2) . . ? C41 C40 C45 112.7(2) . . ? C41 C40 B 119.27(19) . . ? C45 C40 B 127.4(2) . . ? F41 C41 C42 115.7(2) . . ? F41 C41 C40 118.65(19) . . ? C42 C41 C40 125.6(2) . . ? F42 C42 C43 120.5(2) . . ? F42 C42 C41 120.8(2) . . ? C43 C42 C41 118.7(2) . . ? F43 C43 C42 120.6(3) . . ? F43 C43 C44 120.3(2) . . ? C42 C43 C44 119.1(2) . . ? F44 C44 C43 119.3(2) . . ? F44 C44 C45 120.7(2) . . ? C43 C44 C45 120.0(2) . . ? F45 C45 C44 115.0(2) . . ? F45 C45 C40 121.07(19) . . ? C44 C45 C40 123.9(2) . . ? C51 C50 C55 112.60(19) . . ? C51 C50 B 128.02(18) . . ? C55 C50 B 119.10(18) . . ? F51 C51 C50 120.78(18) . . ? F51 C51 C52 114.82(18) . . ? C50 C51 C52 124.4(2) . . ? F52 C52 C53 119.89(19) . . ? F52 C52 C51 120.1(2) . . ? C53 C52 C51 120.0(2) . . ? F53 C53 C52 121.0(2) . . ? F53 C53 C54 120.2(2) . . ? C52 C53 C54 118.7(2) . . ? F54 C54 C53 119.62(19) . . ? F54 C54 C55 120.8(2) . . ? C53 C54 C55 119.5(2) . . ? F55 C55 C54 116.08(19) . . ? F55 C55 C50 119.15(18) . . ? C54 C55 C50 124.8(2) . . ? C40 B C20 101.49(16) . . ? C40 B C30 113.55(18) . . ? C20 B C30 112.89(18) . . ? C40 B C50 114.37(18) . . ? C20 B C50 113.52(17) . . ? C30 B C50 101.55(16) . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 0.273 _refine_diff_density_min -0.219 _refine_diff_density_rms 0.049