Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Manfred Bochmann' _publ_contact_author_address ; School of Chemical Sciences University of East Anglia Norwich Norfolk NR4 7TJ UNITED KINGDOM ; _publ_contact_author_email M.BOCHMANN@UEA.AC.UK _publ_section_title ; The Synthesis of New Weakly Coordinating Diborate Anions: Anion Stability as a Function of Linker Structure and Steric Bulk ; loop_ _publ_author_name 'M. Bochmann' 'Mark H. Hannant' 'Peter N. Horton' 'D. Hughes' 'Simon J. Lancaster' ; J.A.Wright ; # Attachment 'markh1.cif' # This file contains four CIF's to accompany the MS of: # # "The synthesis of new weakly coordinated diborate anions: anion stability # as a function of linker structure and steric bulk" # # by M.H. Hannant, S.J. Lancaster, D.L. Hughes and M. Bochmann # # data_markh6 _database_code_depnum_ccdc_archive 'CCDC 288349' _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common 'Compound 1' _chemical_formula_moiety 'C19 H15, C37 B F27 N, 0.5(C H2 Cl2)' _chemical_formula_structural '[Ph3C][NC-PBB].0.5(CH2Cl2)' _chemical_formula_analytical ? _chemical_formula_sum 'C56.50 H16 B Cl F27 N' _chemical_formula_weight 1267.96 _chemical_melting_point ? _chemical_compound_source ? 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' N N 0.0061 0.0033 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.753(2) _cell_length_b 14.636(3) _cell_length_c 18.783(4) _cell_angle_alpha 86.81(3) _cell_angle_beta 76.00(3) _cell_angle_gamma 74.48(3) _cell_volume 2506.6(9) _cell_formula_units_Z 2 _cell_measurement_temperature 140(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.680 _exptl_crystal_density_method ? _exptl_crystal_F_000 1254 _exptl_absorpt_coefficient_mu 0.220 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Rigaku R-Axis-IIc' _diffrn_measurement_method 'image-plate oscillation photos' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 11153 _diffrn_reflns_av_R_equivalents 0.1008 _diffrn_reflns_av_sigmaI/netI 0.1260 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _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 1.44 _diffrn_reflns_theta_max 23.00 _reflns_number_total 6572 _reflns_number_observed 3521 _reflns_observed_criterion I>2sigma(I) _computing_data_collection 'MSC R-Axis-II control software' _computing_cell_refinement 'DENZO (Otwinowski and Minor, 1985)' _computing_data_reduction 'DENZO, Scalepack (Otwinowski and Minor, 1985)' _computing_structure_solution 'XS (SHELXTL, v.5, 1994)' _computing_structure_refinement 'XL (SHELXTL, v.5, 1994) and SHELXL (Sheldrick, 1997)' _computing_molecular_graphics 'XP (SHELXTL, v.5, 1994)' _computing_publication_material 'XL (SHELXTL, v.5, 1994) and SHELXL (Sheldrick, 1997)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.1622P)^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 0.010(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6572 _refine_ls_number_parameters 851 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1423 _refine_ls_R_factor_gt 0.0867 _refine_ls_wR_factor_ref 0.2565 _refine_ls_wR_factor_gt 0.2260 _refine_ls_goodness_of_fit_ref 0.953 _refine_ls_restrained_S_all 0.953 _refine_ls_shift/su_max 0.024 _refine_ls_shift/su_mean 0.004 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 0.1792(7) 0.2556(4) -0.2768(4) 0.0579(17) Uani 1 1 d . . . C11 C 0.1639(7) 0.2103(4) -0.3395(3) 0.0550(16) Uani 1 1 d . . . C12 C 0.2888(8) 0.1505(4) -0.3865(4) 0.0637(18) Uani 1 1 d . . . H12 H 0.3811 0.1427 -0.3779 0.076 Uiso 1 1 calc R . . C13 C 0.2735(8) 0.1041(5) -0.4451(4) 0.071(2) Uani 1 1 d . . . H13 H 0.3554 0.0631 -0.4742 0.085 Uiso 1 1 calc R . . C14 C 0.1387(9) 0.1176(6) -0.4610(4) 0.079(2) Uani 1 1 d . . . H14 H 0.1300 0.0865 -0.5009 0.095 Uiso 1 1 calc R . . C15 C 0.0160(8) 0.1778(5) -0.4171(4) 0.071(2) Uani 1 1 d . . . H15 H -0.0748 0.1883 -0.4282 0.086 Uiso 1 1 calc R . . C16 C 0.0285(8) 0.2226(4) -0.3565(4) 0.0630(18) Uani 1 1 d . . . H16 H -0.0549 0.2614 -0.3268 0.076 Uiso 1 1 calc R . . C21 C 0.0623(7) 0.2742(5) -0.2098(4) 0.0592(18) Uani 1 1 d . . . C22 C -0.0274(7) 0.2110(5) -0.1883(4) 0.0591(17) Uani 1 1 d . . . H22 H -0.0112 0.1571 -0.2164 0.071 Uiso 1 1 calc R . . C23 C -0.1399(8) 0.2300(5) -0.1250(4) 0.0683(19) Uani 1 1 d . . . H23 H -0.1986 0.1883 -0.1108 0.082 Uiso 1 1 calc R . . C24 C -0.1649(8) 0.3088(5) -0.0837(4) 0.077(2) Uani 1 1 d . . . H24 H -0.2410 0.3206 -0.0418 0.092 Uiso 1 1 calc R . . C25 C -0.0778(9) 0.3726(5) -0.1033(4) 0.077(2) Uani 1 1 d . . . H25 H -0.0960 0.4264 -0.0748 0.093 Uiso 1 1 calc R . . C26 C 0.0373(8) 0.3540(5) -0.1665(4) 0.0658(19) Uani 1 1 d . . . H26 H 0.0970 0.3952 -0.1796 0.079 Uiso 1 1 calc R . . C31 C 0.3133(8) 0.2837(4) -0.2791(4) 0.0659(19) Uani 1 1 d . . . C32 C 0.3690(8) 0.2757(4) -0.2144(4) 0.0659(19) Uani 1 1 d . . . H32 H 0.3177 0.2546 -0.1712 0.079 Uiso 1 1 calc R . . C33 C 0.4952(9) 0.2985(5) -0.2154(6) 0.082(2) Uani 1 1 d . . . H33 H 0.5326 0.2911 -0.1737 0.098 Uiso 1 1 calc R . . C34 C 0.5665(9) 0.3326(6) -0.2786(7) 0.093(3) Uani 1 1 d . . . H34 H 0.6512 0.3503 -0.2785 0.112 Uiso 1 1 calc R . . C35 C 0.5183(10) 0.3422(5) -0.3434(6) 0.098(3) Uani 1 1 d . . . H35 H 0.5701 0.3657 -0.3854 0.117 Uiso 1 1 calc R . . C36 C 0.3900(9) 0.3158(4) -0.3442(5) 0.082(2) Uani 1 1 d . . . H36 H 0.3570 0.3196 -0.3871 0.098 Uiso 1 1 calc R . . B B 0.4291(9) 0.2055(5) 0.2720(5) 0.067(2) Uani 1 1 d . . . C2 C 0.4998(8) 0.2321(4) 0.1924(4) 0.0555(18) Uani 1 1 d . . . N N 0.5535(8) 0.2518(4) 0.1315(4) 0.085(2) Uani 1 1 d . . . C41 C 0.5611(7) 0.1793(4) 0.3201(3) 0.0520(16) Uani 1 1 d . . . C42 C 0.5318(7) 0.2087(4) 0.3936(4) 0.0609(18) Uani 1 1 d . . . C43 C 0.6366(8) 0.1883(5) 0.4344(3) 0.0638(18) Uani 1 1 d . . . C44 C 0.7767(8) 0.1349(5) 0.4047(4) 0.0632(18) Uani 1 1 d . . . C45 C 0.8086(7) 0.1029(5) 0.3326(4) 0.0633(18) Uani 1 1 d . . . C46 C 0.7069(7) 0.1244(4) 0.2895(3) 0.0498(16) Uani 1 1 d . . . F42 F 0.3980(4) 0.2570(3) 0.4291(2) 0.0764(11) Uani 1 1 d . . . F43 F 0.6014(5) 0.2204(3) 0.5041(2) 0.0886(13) Uani 1 1 d . . . F44 F 0.8788(5) 0.1132(3) 0.4435(2) 0.0918(14) Uani 1 1 d . . . F45 F 0.9455(4) 0.0486(3) 0.3029(2) 0.0880(13) Uani 1 1 d . . . C51 C 0.7561(7) 0.0896(4) 0.2128(3) 0.0489(15) Uani 1 1 d . . . C52 C 0.7315(7) 0.0074(4) 0.1899(3) 0.0535(16) Uani 1 1 d . . . C53 C 0.7658(7) -0.0190(5) 0.1162(4) 0.0598(18) Uani 1 1 d . . . C54 C 0.8287(9) 0.0377(5) 0.0626(4) 0.073(2) Uani 1 1 d . . . C55 C 0.8629(9) 0.1158(6) 0.0848(4) 0.079(2) Uani 1 1 d . . . C56 C 0.8303(8) 0.1396(5) 0.1574(4) 0.0642(18) Uani 1 1 d . . . F52 F 0.6697(4) -0.0491(2) 0.24038(19) 0.0602(10) Uani 1 1 d . . . F53 F 0.7378(4) -0.0979(3) 0.0970(2) 0.0757(11) Uani 1 1 d . . . F54 F 0.8535(6) 0.0164(3) -0.0079(2) 0.0989(15) Uani 1 1 d . . . F55 F 0.9305(6) 0.1683(3) 0.0325(2) 0.1076(16) Uani 1 1 d . . . F56 F 0.8597(5) 0.2189(3) 0.1756(2) 0.0851(13) Uani 1 1 d . . . C61 C 0.3667(7) 0.1102(4) 0.2669(4) 0.0561(17) Uani 1 1 d . . . C62 C 0.3666(7) 0.0424(4) 0.3214(3) 0.0532(16) Uani 1 1 d . . . C63 C 0.3193(7) -0.0381(4) 0.3199(3) 0.0552(16) Uani 1 1 d . . . C64 C 0.2690(7) -0.0541(4) 0.2608(4) 0.0603(18) Uani 1 1 d . . . C65 C 0.2644(7) 0.0106(4) 0.2063(3) 0.0554(17) Uani 1 1 d . . . C66 C 0.3118(7) 0.0921(4) 0.2067(4) 0.0591(18) Uani 1 1 d . . . F62 F 0.4104(4) 0.0529(2) 0.38384(18) 0.0641(10) Uani 1 1 d . . . F63 F 0.3227(4) -0.1011(3) 0.3766(2) 0.0708(11) Uani 1 1 d . . . F64 F 0.2208(4) -0.1325(3) 0.2588(2) 0.0761(12) Uani 1 1 d . . . F65 F 0.2096(4) -0.0052(2) 0.1490(2) 0.0727(11) Uani 1 1 d . . . C71 C 0.2979(8) 0.1563(5) 0.1414(4) 0.0649(19) Uani 1 1 d . . . C72 C 0.1960(9) 0.2411(5) 0.1425(5) 0.080(2) Uani 1 1 d . . . C73 C 0.1843(11) 0.3014(5) 0.0849(7) 0.092(3) Uani 1 1 d . . . C74 C 0.2854(13) 0.2748(7) 0.0190(7) 0.100(3) Uani 1 1 d . . . C75 C 0.3899(10) 0.1897(6) 0.0122(5) 0.081(2) Uani 1 1 d . . . C76 C 0.3953(9) 0.1318(5) 0.0721(4) 0.067(2) Uani 1 1 d . . . F72 F 0.0941(5) 0.2674(3) 0.2077(3) 0.1047(17) Uani 1 1 d . . . F73 F 0.0803(7) 0.3837(3) 0.0908(4) 0.138(2) Uani 1 1 d . . . F74 F 0.2760(8) 0.3327(3) -0.0392(3) 0.140(2) Uani 1 1 d . . . F75 F 0.4885(6) 0.1673(3) -0.0524(3) 0.1032(16) Uani 1 1 d . . . F76 F 0.5001(4) 0.0505(3) 0.0653(2) 0.0764(12) Uani 1 1 d . . . C81 C 0.2957(10) 0.3045(6) 0.2973(6) 0.040(4) Uani 0.60 1 d PG . . C82 C 0.1640(12) 0.2909(5) 0.3388(6) 0.051(4) Uani 0.60 1 d PG . . C83 C 0.0404(9) 0.3672(7) 0.3549(5) 0.062(4) Uani 0.60 1 d PG . . C84 C 0.0485(9) 0.4571(6) 0.3295(6) 0.082(5) Uani 0.60 1 d PG . . C85 C 0.1802(11) 0.4707(5) 0.2880(6) 0.069(4) Uani 0.60 1 d PG . . C86 C 0.3038(9) 0.3944(7) 0.2719(5) 0.063(5) Uani 0.60 1 d PG . . F82 F 0.1412(5) 0.2026(3) 0.3749(3) 0.0896(14) Uani 1 1 d . . . F83 F -0.0878(10) 0.3520(6) 0.3960(6) 0.086(2) Uani 0.60 1 d P . . F84 F -0.0756(8) 0.5318(5) 0.3448(6) 0.097(2) Uani 0.60 1 d P . . F85 F 0.1798(8) 0.5609(4) 0.2681(5) 0.078(2) Uani 0.60 1 d P . . C91 C 0.4272(9) 0.4239(5) 0.2392(7) 0.091(3) Uani 1 1 d . . . C92 C 0.5497(10) 0.4235(5) 0.2677(5) 0.076(2) Uani 1 1 d . . . C93 C 0.6713(9) 0.4444(5) 0.2281(5) 0.070(2) Uani 1 1 d . . . C94 C 0.6766(10) 0.4694(5) 0.1558(5) 0.080(2) Uani 1 1 d . . . C95 C 0.5647(13) 0.4733(6) 0.1238(7) 0.102(3) Uani 1 1 d . . . C96 C 0.4403(13) 0.4525(5) 0.1665(7) 0.106(4) Uani 1 1 d . . . F92 F 0.5412(4) 0.4010(3) 0.3402(3) 0.0849(13) Uani 1 1 d . . . F93 F 0.7837(4) 0.4436(3) 0.2579(2) 0.0822(12) Uani 1 1 d . . . F94 F 0.7955(6) 0.4932(3) 0.1145(3) 0.1051(16) Uani 1 1 d . . . F95 F 0.5692(8) 0.4977(4) 0.0542(4) 0.145(3) Uani 1 1 d . . . F96 F 0.3286(7) 0.4526(3) 0.1354(4) 0.153(3) Uani 1 1 d . . . Cl1 Cl 0.8644(6) 0.4213(3) -0.4499(3) 0.1147(17) Uani 0.50 1 d P . . C4 C 0.754(2) 0.5270(15) -0.4750(12) 0.128(7) Uani 0.50 1 d P . . H4A H 0.7118 0.5680 -0.4321 0.154 Uiso 0.50 1 calc PR . . H4B H 0.8154 0.5586 -0.5107 0.154 Uiso 0.50 1 calc PR . . Cl2 Cl 0.6131(7) 0.5136(5) -0.5118(3) 0.147(2) Uani 0.50 1 d P . . C81' C 0.275(2) 0.2983(10) 0.3270(10) 0.080(10) Uani 0.40 1 d PG . . C82' C 0.151(3) 0.2795(10) 0.3731(11) 0.075(8) Uani 0.40 1 d PG . . C83' C 0.032(2) 0.3539(14) 0.4040(9) 0.094(9) Uani 0.40 1 d PG . . C84' C 0.0376(15) 0.4471(12) 0.3889(11) 0.130(12) Uani 0.40 1 d PG . . C85' C 0.1615(17) 0.4659(9) 0.3427(11) 0.084(7) Uani 0.40 1 d PG . . C86' C 0.2801(15) 0.3915(12) 0.3118(9) 0.066(7) Uani 0.40 1 d PG . . F83' F -0.0893(17) 0.3362(10) 0.4507(9) 0.104(5) Uani 0.40 1 d P . . F84' F -0.0819(15) 0.5233(9) 0.4150(10) 0.130(5) Uani 0.40 1 d P . . F85' F 0.1682(16) 0.5565(9) 0.3330(11) 0.128(5) Uani 0.40 1 d P . . 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 0.060(4) 0.047(4) 0.072(5) 0.014(3) -0.027(4) -0.017(3) C11 0.058(4) 0.049(4) 0.058(4) 0.000(3) -0.020(4) -0.009(3) C12 0.062(5) 0.066(4) 0.064(4) 0.007(4) -0.021(4) -0.016(4) C13 0.078(5) 0.082(5) 0.048(4) -0.009(4) -0.013(4) -0.014(4) C14 0.084(6) 0.097(6) 0.061(5) -0.005(4) -0.029(5) -0.020(5) C15 0.071(5) 0.092(5) 0.060(4) 0.009(4) -0.028(4) -0.028(4) C16 0.063(5) 0.057(4) 0.068(4) -0.001(3) -0.022(4) -0.008(3) C21 0.052(4) 0.063(4) 0.067(5) -0.001(4) -0.025(4) -0.013(3) C22 0.057(4) 0.070(4) 0.061(4) 0.000(3) -0.025(4) -0.024(4) C23 0.077(5) 0.075(5) 0.064(5) 0.000(4) -0.026(4) -0.029(4) C24 0.068(5) 0.079(5) 0.079(5) -0.018(4) -0.021(4) -0.005(4) C25 0.084(6) 0.065(5) 0.085(6) -0.014(4) -0.033(5) -0.007(4) C26 0.070(5) 0.053(4) 0.075(5) -0.018(4) -0.021(4) -0.010(3) C31 0.059(5) 0.051(4) 0.090(6) -0.002(4) -0.018(4) -0.018(3) C32 0.067(5) 0.047(4) 0.086(5) -0.015(3) -0.021(4) -0.013(3) C33 0.069(6) 0.062(5) 0.120(7) -0.018(5) -0.022(5) -0.023(4) C34 0.062(6) 0.065(5) 0.156(10) -0.043(6) -0.028(7) -0.012(4) C35 0.075(6) 0.063(5) 0.146(9) -0.001(5) 0.007(6) -0.034(4) C36 0.087(6) 0.046(4) 0.117(7) 0.002(4) -0.024(5) -0.024(4) B 0.060(5) 0.046(4) 0.108(7) -0.010(4) -0.049(5) -0.008(4) C2 0.074(5) 0.044(4) 0.061(5) 0.010(3) -0.039(4) -0.018(3) N 0.108(5) 0.063(4) 0.107(6) 0.002(4) -0.061(5) -0.030(4) C41 0.069(5) 0.047(3) 0.045(4) 0.004(3) -0.024(3) -0.017(3) C42 0.059(5) 0.053(4) 0.070(5) -0.011(3) -0.021(4) -0.007(3) C43 0.074(5) 0.078(5) 0.046(4) -0.013(3) -0.017(4) -0.026(4) C44 0.066(5) 0.092(5) 0.048(4) 0.002(4) -0.033(4) -0.029(4) C45 0.048(4) 0.071(4) 0.071(5) 0.006(4) -0.024(4) -0.009(3) C46 0.053(4) 0.045(3) 0.055(4) 0.003(3) -0.023(3) -0.010(3) F42 0.073(3) 0.070(2) 0.078(3) -0.015(2) -0.011(2) -0.009(2) F43 0.116(4) 0.110(3) 0.054(2) -0.016(2) -0.023(2) -0.049(3) F44 0.083(3) 0.142(4) 0.071(3) 0.010(2) -0.044(2) -0.043(3) F45 0.054(3) 0.121(3) 0.079(3) -0.006(2) -0.026(2) 0.005(2) C51 0.055(4) 0.052(4) 0.045(4) -0.001(3) -0.020(3) -0.014(3) C52 0.051(4) 0.060(4) 0.047(4) -0.001(3) -0.011(3) -0.010(3) C53 0.073(5) 0.061(4) 0.052(4) -0.009(4) -0.022(4) -0.020(4) C54 0.091(6) 0.085(5) 0.049(5) -0.003(4) -0.021(4) -0.027(4) C55 0.102(6) 0.089(5) 0.051(5) 0.013(4) -0.011(4) -0.042(5) C56 0.083(5) 0.059(4) 0.055(4) -0.006(3) -0.022(4) -0.020(4) F52 0.064(2) 0.055(2) 0.060(2) 0.0030(18) -0.0117(19) -0.0152(18) F53 0.085(3) 0.075(2) 0.072(3) -0.020(2) -0.020(2) -0.024(2) F54 0.133(4) 0.124(3) 0.045(2) -0.013(2) -0.015(2) -0.046(3) F55 0.153(5) 0.116(4) 0.064(3) 0.014(3) -0.010(3) -0.069(3) F56 0.118(4) 0.076(3) 0.075(3) -0.002(2) -0.022(3) -0.049(2) C61 0.053(4) 0.056(4) 0.063(4) -0.005(3) -0.026(3) -0.007(3) C62 0.053(4) 0.069(4) 0.047(4) 0.002(3) -0.026(3) -0.018(3) C63 0.053(4) 0.058(4) 0.056(4) -0.001(3) -0.017(3) -0.013(3) C64 0.057(4) 0.056(4) 0.077(5) 0.000(4) -0.025(4) -0.020(3) C65 0.058(4) 0.059(4) 0.058(4) -0.007(3) -0.027(3) -0.017(3) C66 0.055(4) 0.050(4) 0.076(5) -0.010(3) -0.033(4) -0.002(3) F62 0.077(3) 0.063(2) 0.063(2) -0.0004(17) -0.030(2) -0.0237(19) F63 0.076(3) 0.073(2) 0.074(3) 0.013(2) -0.030(2) -0.030(2) F64 0.079(3) 0.071(2) 0.095(3) -0.001(2) -0.039(2) -0.031(2) F65 0.084(3) 0.069(2) 0.084(3) -0.0004(19) -0.046(2) -0.029(2) C71 0.064(5) 0.058(4) 0.091(6) 0.003(4) -0.047(5) -0.020(4) C72 0.056(5) 0.065(5) 0.121(7) -0.019(5) -0.042(5) 0.004(4) C73 0.110(7) 0.050(5) 0.133(8) 0.016(6) -0.084(7) -0.003(5) C74 0.131(9) 0.078(6) 0.131(9) 0.048(6) -0.097(8) -0.046(6) C75 0.110(7) 0.084(6) 0.081(6) 0.014(5) -0.059(6) -0.047(5) C76 0.084(5) 0.060(4) 0.075(5) 0.003(4) -0.051(5) -0.020(4) F72 0.080(3) 0.080(3) 0.162(5) -0.017(3) -0.069(4) 0.007(2) F73 0.149(5) 0.073(3) 0.200(6) 0.027(3) -0.102(5) 0.004(3) F74 0.216(6) 0.099(3) 0.156(5) 0.062(4) -0.124(5) -0.069(4) F75 0.153(5) 0.112(3) 0.076(3) 0.020(3) -0.055(3) -0.065(3) F76 0.093(3) 0.076(3) 0.066(2) -0.001(2) -0.038(2) -0.013(2) C81 0.032(7) 0.043(9) 0.049(9) -0.017(6) -0.016(6) -0.006(6) C82 0.062(11) 0.032(7) 0.067(11) -0.013(6) -0.017(9) -0.020(7) C83 0.036(7) 0.056(9) 0.097(11) -0.011(8) -0.015(7) -0.013(6) C84 0.058(10) 0.051(8) 0.130(13) -0.028(9) -0.022(10) 0.004(7) C85 0.064(9) 0.070(10) 0.091(10) 0.003(8) -0.036(9) -0.030(7) C86 0.074(11) 0.036(7) 0.078(11) -0.009(7) -0.040(9) 0.012(8) F82 0.078(3) 0.071(3) 0.119(4) -0.014(3) -0.024(3) -0.014(2) F83 0.059(5) 0.061(5) 0.132(8) -0.006(5) -0.010(6) -0.018(4) F84 0.055(5) 0.062(5) 0.155(8) -0.008(5) -0.013(5) 0.008(3) F85 0.069(5) 0.039(4) 0.129(6) -0.005(4) -0.037(5) -0.007(3) C91 0.062(5) 0.040(4) 0.188(10) -0.003(5) -0.065(6) -0.012(4) C92 0.088(6) 0.049(4) 0.100(6) 0.003(4) -0.043(5) -0.015(4) C93 0.070(5) 0.056(4) 0.102(6) 0.000(4) -0.044(5) -0.025(4) C94 0.094(7) 0.051(4) 0.109(7) 0.009(4) -0.047(6) -0.020(4) C95 0.128(9) 0.070(5) 0.145(9) 0.018(5) -0.091(8) -0.041(6) C96 0.125(9) 0.050(4) 0.174(11) 0.013(6) -0.117(9) -0.007(5) F92 0.078(3) 0.066(2) 0.119(4) -0.011(2) -0.025(3) -0.029(2) F93 0.076(3) 0.080(3) 0.108(3) 0.006(2) -0.045(3) -0.030(2) F94 0.122(4) 0.081(3) 0.128(4) 0.010(3) -0.053(4) -0.035(3) F95 0.229(7) 0.102(4) 0.158(5) 0.036(4) -0.137(5) -0.060(4) F96 0.162(5) 0.077(3) 0.278(8) 0.023(4) -0.171(6) -0.027(3) Cl1 0.142(4) 0.106(3) 0.099(3) 0.004(3) -0.045(3) -0.022(3) C4 0.123(17) 0.127(15) 0.127(17) 0.031(13) -0.042(14) -0.015(13) Cl2 0.143(5) 0.162(5) 0.123(4) 0.025(4) -0.042(4) -0.012(4) C81' 0.12(3) 0.059(16) 0.08(2) 0.024(13) -0.033(17) -0.050(16) C82' 0.058(15) 0.078(18) 0.08(2) -0.005(14) -0.006(13) -0.010(14) C83' 0.13(3) 0.072(15) 0.11(2) 0.019(16) -0.05(2) -0.064(18) C84' 0.049(15) 0.13(3) 0.19(3) -0.08(2) 0.023(18) -0.021(15) C85' 0.058(14) 0.042(12) 0.14(2) -0.009(14) -0.001(15) -0.014(10) C86' 0.037(11) 0.058(14) 0.11(2) -0.012(13) -0.013(12) -0.025(10) F83' 0.090(10) 0.088(9) 0.110(11) 0.024(9) 0.021(10) -0.027(7) F84' 0.083(9) 0.082(9) 0.180(15) 0.003(10) 0.027(11) 0.000(7) F85' 0.097(10) 0.069(9) 0.189(16) 0.000(10) 0.019(12) -0.021(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 C1 C11 1.439(8) . ? C1 C21 1.462(9) . ? C1 C31 1.463(9) . ? C11 C16 1.396(9) . ? C11 C12 1.423(9) . ? C12 C13 1.382(9) . ? C12 H12 0.9300 . ? C13 C14 1.379(10) . ? C13 H13 0.9300 . ? C14 C15 1.389(10) . ? C14 H14 0.9300 . ? C15 C16 1.390(9) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C21 C26 1.393(8) . ? C21 C22 1.416(9) . ? C22 C23 1.393(9) . ? C22 H22 0.9300 . ? C23 C24 1.360(9) . ? C23 H23 0.9300 . ? C24 C25 1.400(11) . ? C24 H24 0.9300 . ? C25 C26 1.405(10) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C31 C36 1.399(10) . ? C31 C32 1.433(9) . ? C32 C33 1.355(10) . ? C32 H32 0.9300 . ? C33 C34 1.365(12) . ? C33 H33 0.9300 . ? C34 C35 1.394(12) . ? C34 H34 0.9300 . ? C35 C36 1.409(11) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? B C2 1.564(12) . ? B C81 1.670(10) . ? B C61 1.679(10) . ? B C41 1.697(9) . ? B C81' 1.868(16) . ? C2 N 1.192(9) . ? C41 C42 1.407(8) . ? C41 C46 1.429(8) . ? C42 F42 1.337(7) . ? C42 C43 1.382(9) . ? C43 F43 1.348(7) . ? C43 C44 1.377(9) . ? C44 F44 1.335(6) . ? C44 C45 1.391(9) . ? C45 F45 1.359(7) . ? C45 C46 1.390(8) . ? C46 C51 1.478(8) . ? C51 C52 1.397(8) . ? C51 C56 1.406(9) . ? C52 F52 1.360(7) . ? C52 C53 1.395(8) . ? C53 F53 1.342(7) . ? C53 C54 1.399(10) . ? C54 F54 1.327(8) . ? C54 C55 1.385(10) . ? C55 C56 1.365(9) . ? C55 F55 1.366(9) . ? C56 F56 1.347(7) . ? C61 C62 1.386(9) . ? C61 C66 1.427(8) . ? C62 F62 1.370(6) . ? C62 C63 1.380(9) . ? C63 F63 1.370(7) . ? C63 C64 1.371(9) . ? C64 F64 1.357(7) . ? C64 C65 1.356(9) . ? C65 F65 1.368(6) . ? C65 C66 1.390(9) . ? C66 C71 1.514(10) . ? C71 C72 1.364(9) . ? C71 C76 1.414(10) . ? C72 C73 1.365(12) . ? C72 F72 1.377(9) . ? C73 F73 1.341(9) . ? C73 C74 1.383(13) . ? C74 F74 1.351(9) . ? C74 C75 1.371(12) . ? C75 F75 1.348(10) . ? C75 C76 1.373(11) . ? C76 F76 1.334(8) . ? C81 C82 1.3900 . ? C81 C86 1.3900 . ? C82 C83 1.3900 . ? C82 F82 1.471(9) . ? C83 F83 1.368(14) . ? C83 C84 1.3900 . ? C84 F84 1.379(9) . ? C84 C85 1.3900 . ? C85 F85 1.350(10) . ? C85 C86 1.3900 . ? C86 C91 1.380(12) . ? C91 C96 1.391(14) . ? C91 C92 1.421(10) . ? C91 C86' 1.868(17) . ? C92 C93 1.340(11) . ? C92 F92 1.371(9) . ? C93 F93 1.344(7) . ? C93 C94 1.380(11) . ? C94 F94 1.349(10) . ? C94 C95 1.355(11) . ? C95 F95 1.330(11) . ? C95 C96 1.382(14) . ? C96 F96 1.354(9) . ? Cl1 C4 1.746(19) . ? C4 Cl2 1.74(2) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? Cl2 Cl2 2.281(14) 2_664 ? C81' C82' 1.3900 . ? C81' C86' 1.3900 . ? C82' C83' 1.3900 . ? C83' F83' 1.37(2) . ? C83' C84' 1.3900 . ? C84' F84' 1.390(18) . ? C84' C85' 1.3900 . ? C85' F85' 1.345(17) . ? C85' C86' 1.3900 . ? 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 C11 C1 C21 121.1(6) . . ? C11 C1 C31 120.3(6) . . ? C21 C1 C31 118.6(6) . . ? C16 C11 C12 117.6(5) . . ? C16 C11 C1 122.2(6) . . ? C12 C11 C1 120.2(6) . . ? C13 C12 C11 120.3(6) . . ? C13 C12 H12 119.8 . . ? C11 C12 H12 119.8 . . ? C14 C13 C12 121.0(7) . . ? C14 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? C13 C14 C15 119.6(6) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C14 C15 C16 120.2(6) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C11 121.2(6) . . ? C15 C16 H16 119.4 . . ? C11 C16 H16 119.4 . . ? C26 C21 C22 119.3(7) . . ? C26 C21 C1 120.8(7) . . ? C22 C21 C1 120.0(6) . . ? C23 C22 C21 119.7(6) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C24 C23 C22 120.6(7) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 121.1(8) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C24 C25 C26 119.0(7) . . ? C24 C25 H25 120.5 . . ? C26 C25 H25 120.5 . . ? C21 C26 C25 120.3(7) . . ? C21 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C36 C31 C32 119.6(7) . . ? C36 C31 C1 120.8(7) . . ? C32 C31 C1 119.6(7) . . ? C33 C32 C31 121.0(8) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 118.8(8) . . ? C32 C33 H33 120.6 . . ? C34 C33 H33 120.6 . . ? C33 C34 C35 123.1(8) . . ? C33 C34 H34 118.4 . . ? C35 C34 H34 118.4 . . ? C34 C35 C36 118.9(9) . . ? C34 C35 H35 120.5 . . ? C36 C35 H35 120.5 . . ? C31 C36 C35 118.5(8) . . ? C31 C36 H36 120.8 . . ? C35 C36 H36 120.8 . . ? C2 B C81 100.4(6) . . ? C2 B C61 108.3(5) . . ? C81 B C61 113.3(7) . . ? C2 B C41 107.8(6) . . ? C81 B C41 116.0(6) . . ? C61 B C41 110.2(5) . . ? C2 B C81' 117.1(7) . . ? C81 B C81' 16.9(7) . . ? C61 B C81' 107.5(9) . . ? C41 B C81' 105.8(8) . . ? N C2 B 179.6(7) . . ? C42 C41 C46 116.0(5) . . ? C42 C41 B 121.6(6) . . ? C46 C41 B 122.4(5) . . ? F42 C42 C43 115.4(6) . . ? F42 C42 C41 121.5(5) . . ? C43 C42 C41 123.1(6) . . ? F43 C43 C44 119.5(6) . . ? F43 C43 C42 119.8(6) . . ? C44 C43 C42 120.6(6) . . ? F44 C44 C43 121.6(6) . . ? F44 C44 C45 120.6(6) . . ? C43 C44 C45 117.8(5) . . ? F45 C45 C46 118.5(6) . . ? F45 C45 C44 118.6(5) . . ? C46 C45 C44 122.9(6) . . ? C45 C46 C41 119.6(5) . . ? C45 C46 C51 117.7(5) . . ? C41 C46 C51 122.7(5) . . ? C52 C51 C56 115.6(5) . . ? C52 C51 C46 123.4(6) . . ? C56 C51 C46 120.9(5) . . ? F52 C52 C53 117.8(5) . . ? F52 C52 C51 119.8(5) . . ? C53 C52 C51 122.4(6) . . ? F53 C53 C52 120.1(6) . . ? F53 C53 C54 120.5(6) . . ? C52 C53 C54 119.4(6) . . ? F54 C54 C55 121.3(7) . . ? F54 C54 C53 120.0(6) . . ? C55 C54 C53 118.8(6) . . ? C56 C55 F55 120.7(7) . . ? C56 C55 C54 120.8(7) . . ? F55 C55 C54 118.5(6) . . ? F56 C56 C55 118.2(7) . . ? F56 C56 C51 118.9(5) . . ? C55 C56 C51 122.6(6) . . ? C62 C61 C66 115.0(6) . . ? C62 C61 B 121.7(5) . . ? C66 C61 B 123.3(6) . . ? F62 C62 C63 114.2(5) . . ? F62 C62 C61 121.2(5) . . ? C63 C62 C61 124.5(5) . . ? F63 C63 C64 120.6(6) . . ? F63 C63 C62 120.4(5) . . ? C64 C63 C62 119.0(6) . . ? F64 C64 C65 121.2(5) . . ? F64 C64 C63 119.7(6) . . ? C65 C64 C63 119.1(6) . . ? C64 C65 F65 118.1(5) . . ? C64 C65 C66 122.8(5) . . ? F65 C65 C66 119.1(6) . . ? C65 C66 C61 119.6(6) . . ? C65 C66 C71 115.4(5) . . ? C61 C66 C71 125.0(6) . . ? C72 C71 C76 113.8(7) . . ? C72 C71 C66 125.3(8) . . ? C76 C71 C66 120.9(6) . . ? C73 C72 C71 126.2(9) . . ? C73 C72 F72 117.1(7) . . ? C71 C72 F72 116.7(8) . . ? F73 C73 C72 122.3(10) . . ? F73 C73 C74 120.4(9) . . ? C72 C73 C74 117.3(8) . . ? F74 C74 C75 120.7(11) . . ? F74 C74 C73 118.7(10) . . ? C75 C74 C73 120.6(8) . . ? F75 C75 C74 118.8(8) . . ? F75 C75 C76 121.8(8) . . ? C74 C75 C76 119.3(9) . . ? F76 C76 C75 118.7(8) . . ? F76 C76 C71 118.5(6) . . ? C75 C76 C71 122.7(7) . . ? C82 C81 C86 120.0 . . ? C82 C81 B 115.2(7) . . ? C86 C81 B 124.2(7) . . ? C83 C82 C81 120.0 . . ? C83 C82 F82 113.5(7) . . ? C81 C82 F82 126.3(7) . . ? F83 C83 C84 121.2(7) . . ? F83 C83 C82 118.8(7) . . ? C84 C83 C82 120.0 . . ? F84 C84 C83 119.4(8) . . ? F84 C84 C85 120.6(8) . . ? C83 C84 C85 120.0 . . ? F85 C85 C84 116.1(8) . . ? F85 C85 C86 123.9(7) . . ? C84 C85 C86 120.0 . . ? C91 C86 C85 111.3(7) . . ? C91 C86 C81 128.1(7) . . ? C85 C86 C81 120.0 . . ? C86 C91 C96 116.6(9) . . ? C86 C91 C92 129.0(10) . . ? C96 C91 C92 114.3(9) . . ? C96 C91 C86' 134.9(9) . . ? C92 C91 C86' 110.7(9) . . ? C93 C92 F92 118.7(7) . . ? C93 C92 C91 123.8(9) . . ? F92 C92 C91 117.5(9) . . ? C92 C93 F93 121.4(8) . . ? C92 C93 C94 118.0(7) . . ? F93 C93 C94 120.5(8) . . ? F94 C94 C95 117.4(9) . . ? F94 C94 C93 119.9(7) . . ? C95 C94 C93 122.7(10) . . ? F95 C95 C94 122.9(12) . . ? F95 C95 C96 119.3(9) . . ? C94 C95 C96 117.8(10) . . ? F96 C96 C95 119.2(11) . . ? F96 C96 C91 117.3(12) . . ? C95 C96 C91 123.3(8) . . ? Cl2 C4 Cl1 114.7(13) . . ? Cl2 C4 H4A 108.6 . . ? Cl1 C4 H4A 108.6 . . ? Cl2 C4 H4B 108.6 . . ? Cl1 C4 H4B 108.6 . . ? H4A C4 H4B 107.6 . . ? C4 Cl2 Cl2 146.4(9) . 2_664 ? C82' C81' C86' 120.0 . . ? C82' C81' B 123.8(12) . . ? C86' C81' B 115.7(11) . . ? C81' C82' C83' 120.0 . . ? F83' C83' C84' 119.5(15) . . ? F83' C83' C82' 120.5(15) . . ? C84' C83' C82' 120.0 . . ? F84' C84' C83' 121.7(13) . . ? F84' C84' C85' 118.2(13) . . ? C83' C84' C85' 120.0 . . ? F85' C85' C84' 118.8(13) . . ? F85' C85' C86' 121.0(13) . . ? C84' C85' C86' 120.0 . . ? C85' C86' C81' 120.0 . . ? C85' C86' C91 116.2(10) . . ? C81' C86' C91 123.0(10) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C21 C1 C11 C16 32.0(9) . . . . ? C31 C1 C11 C16 -148.2(6) . . . . ? C21 C1 C11 C12 -147.9(6) . . . . ? C31 C1 C11 C12 32.0(8) . . . . ? C16 C11 C12 C13 -2.4(9) . . . . ? C1 C11 C12 C13 177.5(6) . . . . ? C11 C12 C13 C14 2.7(10) . . . . ? C12 C13 C14 C15 -0.8(11) . . . . ? C13 C14 C15 C16 -1.4(11) . . . . ? C14 C15 C16 C11 1.7(10) . . . . ? C12 C11 C16 C15 0.2(9) . . . . ? C1 C11 C16 C15 -179.7(6) . . . . ? C11 C1 C21 C26 -146.7(6) . . . . ? C31 C1 C21 C26 33.4(8) . . . . ? C11 C1 C21 C22 33.0(8) . . . . ? C31 C1 C21 C22 -146.9(6) . . . . ? C26 C21 C22 C23 0.7(9) . . . . ? C1 C21 C22 C23 -179.0(6) . . . . ? C21 C22 C23 C24 0.3(9) . . . . ? C22 C23 C24 C25 -0.5(10) . . . . ? C23 C24 C25 C26 -0.2(10) . . . . ? C22 C21 C26 C25 -1.4(9) . . . . ? C1 C21 C26 C25 178.3(6) . . . . ? C24 C25 C26 C21 1.2(10) . . . . ? C11 C1 C31 C36 34.6(8) . . . . ? C21 C1 C31 C36 -145.6(6) . . . . ? C11 C1 C31 C32 -143.7(6) . . . . ? C21 C1 C31 C32 36.2(8) . . . . ? C36 C31 C32 C33 -0.2(9) . . . . ? C1 C31 C32 C33 178.0(6) . . . . ? C31 C32 C33 C34 2.3(10) . . . . ? C32 C33 C34 C35 -2.2(11) . . . . ? C33 C34 C35 C36 0.1(11) . . . . ? C32 C31 C36 C35 -1.9(9) . . . . ? C1 C31 C36 C35 179.8(6) . . . . ? C34 C35 C36 C31 2.0(10) . . . . ? C81 B C2 N -124(100) . . . . ? C61 B C2 N -5(100) . . . . ? C41 B C2 N 114(100) . . . . ? C81' B C2 N -127(100) . . . . ? C2 B C41 C42 139.8(6) . . . . ? C81 B C41 C42 28.3(10) . . . . ? C61 B C41 C42 -102.2(7) . . . . ? C81' B C41 C42 13.7(10) . . . . ? C2 B C41 C46 -41.9(7) . . . . ? C81 B C41 C46 -153.4(7) . . . . ? C61 B C41 C46 76.1(8) . . . . ? C81' B C41 C46 -168.0(8) . . . . ? C46 C41 C42 F42 -177.1(5) . . . . ? B C41 C42 F42 1.3(9) . . . . ? C46 C41 C42 C43 1.4(9) . . . . ? B C41 C42 C43 179.7(6) . . . . ? F42 C42 C43 F43 -2.7(9) . . . . ? C41 C42 C43 F43 178.7(6) . . . . ? F42 C42 C43 C44 176.8(6) . . . . ? C41 C42 C43 C44 -1.8(10) . . . . ? F43 C43 C44 F44 0.6(10) . . . . ? C42 C43 C44 F44 -178.9(6) . . . . ? F43 C43 C44 C45 179.8(6) . . . . ? C42 C43 C44 C45 0.3(10) . . . . ? F44 C44 C45 F45 0.5(10) . . . . ? C43 C44 C45 F45 -178.7(6) . . . . ? F44 C44 C45 C46 -179.2(6) . . . . ? C43 C44 C45 C46 1.5(10) . . . . ? F45 C45 C46 C41 178.4(6) . . . . ? C44 C45 C46 C41 -1.9(10) . . . . ? F45 C45 C46 C51 -2.4(9) . . . . ? C44 C45 C46 C51 177.4(6) . . . . ? C42 C41 C46 C45 0.4(8) . . . . ? B C41 C46 C45 -177.9(6) . . . . ? C42 C41 C46 C51 -178.8(6) . . . . ? B C41 C46 C51 2.8(9) . . . . ? C45 C46 C51 C52 98.2(7) . . . . ? C41 C46 C51 C52 -82.5(7) . . . . ? C45 C46 C51 C56 -82.6(7) . . . . ? C41 C46 C51 C56 96.7(7) . . . . ? C56 C51 C52 F52 175.4(5) . . . . ? C46 C51 C52 F52 -5.4(8) . . . . ? C56 C51 C52 C53 -5.8(9) . . . . ? C46 C51 C52 C53 173.4(6) . . . . ? F52 C52 C53 F53 0.0(8) . . . . ? C51 C52 C53 F53 -178.8(5) . . . . ? F52 C52 C53 C54 179.6(6) . . . . ? C51 C52 C53 C54 0.8(10) . . . . ? F53 C53 C54 F54 3.8(10) . . . . ? C52 C53 C54 F54 -175.9(6) . . . . ? F53 C53 C54 C55 -176.7(6) . . . . ? C52 C53 C54 C55 3.7(10) . . . . ? F54 C54 C55 C56 176.8(7) . . . . ? C53 C54 C55 C56 -2.8(11) . . . . ? F54 C54 C55 F55 -3.5(11) . . . . ? C53 C54 C55 F55 177.0(7) . . . . ? F55 C55 C56 F56 3.4(11) . . . . ? C54 C55 C56 F56 -176.9(7) . . . . ? F55 C55 C56 C51 177.6(6) . . . . ? C54 C55 C56 C51 -2.7(12) . . . . ? C52 C51 C56 F56 -179.0(5) . . . . ? C46 C51 C56 F56 1.7(9) . . . . ? C52 C51 C56 C55 6.8(10) . . . . ? C46 C51 C56 C55 -172.5(6) . . . . ? C2 B C61 C62 147.1(6) . . . . ? C81 B C61 C62 -102.5(8) . . . . ? C41 B C61 C62 29.3(9) . . . . ? C81' B C61 C62 -85.5(9) . . . . ? C2 B C61 C66 -32.2(8) . . . . ? C81 B C61 C66 78.2(9) . . . . ? C41 B C61 C66 -149.9(6) . . . . ? C81' B C61 C66 95.2(9) . . . . ? C66 C61 C62 F62 -177.2(5) . . . . ? B C61 C62 F62 3.5(9) . . . . ? C66 C61 C62 C63 0.5(9) . . . . ? B C61 C62 C63 -178.8(6) . . . . ? F62 C62 C63 F63 -1.9(8) . . . . ? C61 C62 C63 F63 -179.7(6) . . . . ? F62 C62 C63 C64 178.1(6) . . . . ? C61 C62 C63 C64 0.3(10) . . . . ? F63 C63 C64 F64 0.7(9) . . . . ? C62 C63 C64 F64 -179.4(5) . . . . ? F63 C63 C64 C65 178.7(6) . . . . ? C62 C63 C64 C65 -1.3(10) . . . . ? F64 C64 C65 F65 0.0(10) . . . . ? C63 C64 C65 F65 -178.0(5) . . . . ? F64 C64 C65 C66 179.5(6) . . . . ? C63 C64 C65 C66 1.5(10) . . . . ? C64 C65 C66 C61 -0.6(10) . . . . ? F65 C65 C66 C61 178.9(5) . . . . ? C64 C65 C66 C71 -179.8(6) . . . . ? F65 C65 C66 C71 -0.3(9) . . . . ? C62 C61 C66 C65 -0.4(9) . . . . ? B C61 C66 C65 178.9(6) . . . . ? C62 C61 C66 C71 178.7(6) . . . . ? B C61 C66 C71 -2.0(10) . . . . ? C65 C66 C71 C72 106.2(7) . . . . ? C61 C66 C71 C72 -73.0(9) . . . . ? C65 C66 C71 C76 -74.6(8) . . . . ? C61 C66 C71 C76 106.3(8) . . . . ? C76 C71 C72 C73 -1.4(10) . . . . ? C66 C71 C72 C73 177.9(7) . . . . ? C76 C71 C72 F72 177.6(6) . . . . ? C66 C71 C72 F72 -3.2(10) . . . . ? C71 C72 C73 F73 180.0(7) . . . . ? F72 C72 C73 F73 1.0(11) . . . . ? C71 C72 C73 C74 -0.3(12) . . . . ? F72 C72 C73 C74 -179.3(7) . . . . ? F73 C73 C74 F74 -0.7(12) . . . . ? C72 C73 C74 F74 179.6(6) . . . . ? F73 C73 C74 C75 -178.5(7) . . . . ? C72 C73 C74 C75 1.8(12) . . . . ? F74 C74 C75 F75 3.7(11) . . . . ? C73 C74 C75 F75 -178.5(7) . . . . ? F74 C74 C75 C76 -179.1(6) . . . . ? C73 C74 C75 C76 -1.3(12) . . . . ? F75 C75 C76 F76 -1.0(9) . . . . ? C74 C75 C76 F76 -178.2(6) . . . . ? F75 C75 C76 C71 176.5(6) . . . . ? C74 C75 C76 C71 -0.6(10) . . . . ? C72 C71 C76 F76 179.4(5) . . . . ? C66 C71 C76 F76 0.1(9) . . . . ? C72 C71 C76 C75 1.8(9) . . . . ? C66 C71 C76 C75 -177.4(6) . . . . ? C2 B C81 C82 141.1(5) . . . . ? C61 B C81 C82 25.9(8) . . . . ? C41 B C81 C82 -103.1(7) . . . . ? C2 B C81 C86 -30.4(8) . . . . ? C61 B C81 C86 -145.6(6) . . . . ? C41 B C81 C86 85.4(9) . . . . ? C86 C81 C82 C83 0.0 . . . . ? B C81 C82 C83 -171.9(9) . . . . ? C86 C81 C82 F82 -174.1(9) . . . . ? B C81 C82 F82 14.0(8) . . . . ? C81 C82 C83 F83 -179.9(9) . . . . ? F82 C82 C83 F83 -5.0(9) . . . . ? C81 C82 C83 C84 0.0 . . . . ? F82 C82 C83 C84 174.9(8) . . . . ? F83 C83 C84 F84 -1.3(10) . . . . ? C82 C83 C84 F84 178.8(10) . . . . ? F83 C83 C84 C85 179.9(9) . . . . ? C82 C83 C84 C85 0.0 . . . . ? F84 C84 C85 F85 3.7(9) . . . . ? C83 C84 C85 F85 -177.5(9) . . . . ? F84 C84 C85 C86 -178.8(10) . . . . ? C83 C84 C85 C86 0.0 . . . . ? F85 C85 C86 C91 5.5(10) . . . . ? C84 C85 C86 C91 -171.8(9) . . . . ? F85 C85 C86 C81 177.3(9) . . . . ? C84 C85 C86 C81 0.0 . . . . ? C82 C81 C86 C91 170.3(10) . . . . ? B C81 C86 C91 -18.6(10) . . . . ? C82 C81 C86 C85 0.0 . . . . ? B C81 C86 C85 171.1(10) . . . . ? C85 C86 C91 C96 -73.9(9) . . . . ? C81 C86 C91 C96 115.2(8) . . . . ? C85 C86 C91 C92 110.8(8) . . . . ? C81 C86 C91 C92 -60.1(12) . . . . ? C86 C91 C92 C93 172.5(8) . . . . ? C96 C91 C92 C93 -2.9(10) . . . . ? C86' C91 C92 C93 -179.7(8) . . . . ? C86 C91 C92 F92 -8.0(11) . . . . ? C96 C91 C92 F92 176.6(6) . . . . ? C86' C91 C92 F92 -0.2(9) . . . . ? F92 C92 C93 F93 0.0(9) . . . . ? C91 C92 C93 F93 179.5(5) . . . . ? F92 C92 C93 C94 -178.3(5) . . . . ? C91 C92 C93 C94 1.2(10) . . . . ? C92 C93 C94 F94 178.4(6) . . . . ? F93 C93 C94 F94 0.1(9) . . . . ? C92 C93 C94 C95 -0.2(10) . . . . ? F93 C93 C94 C95 -178.5(6) . . . . ? F94 C94 C95 F95 1.1(11) . . . . ? C93 C94 C95 F95 179.7(7) . . . . ? F94 C94 C95 C96 -177.6(7) . . . . ? C93 C94 C95 C96 1.0(12) . . . . ? F95 C95 C96 F96 3.5(12) . . . . ? C94 C95 C96 F96 -177.8(6) . . . . ? F95 C95 C96 C91 178.3(7) . . . . ? C94 C95 C96 C91 -2.9(12) . . . . ? C86 C91 C96 F96 2.7(10) . . . . ? C92 C91 C96 F96 178.7(6) . . . . ? C86' C91 C96 F96 -5.5(13) . . . . ? C86 C91 C96 C95 -172.2(8) . . . . ? C92 C91 C96 C95 3.8(11) . . . . ? C86' C91 C96 C95 179.6(10) . . . . ? Cl1 C4 Cl2 Cl2 77.0(19) . . . 2_664 ? C2 B C81' C82' 140.4(9) . . . . ? C61 B C81' C82' 18.4(12) . . . . ? C41 B C81' C82' -99.4(10) . . . . ? C2 B C81' C86' -31.0(14) . . . . ? C61 B C81' C86' -153.0(9) . . . . ? C41 B C81' C86' 89.2(11) . . . . ? C2 B C81' C86 -15.5(15) . . . . ? C86' C81' C82' C83' 0.0 . . . . ? B C81' C82' C83' -171.0(16) . . . . ? C81' C82' C83' F83' -178.7(19) . . . . ? C81' C82' C83' C84' 0.0 . . . . ? F83' C83' C84' F84' -5(2) . . . . ? C82' C83' C84' F84' 176(2) . . . . ? F83' C83' C84' C85' 178.8(19) . . . . ? C82' C83' C84' C85' 0.0 . . . . ? F84' C84' C85' F85' 8.6(19) . . . . ? C83' C84' C85' F85' -175.3(19) . . . . ? F84' C84' C85' C86' -176(2) . . . . ? C83' C84' C85' C86' 0.0 . . . . ? F85' C85' C86' C81' 175(2) . . . . ? C84' C85' C86' C81' 0.0 . . . . ? F85' C85' C86' C91 -14(2) . . . . ? C84' C85' C86' C91 170.4(11) . . . . ? C82' C81' C86' C85' 0.0 . . . . ? B C81' C86' C85' 171.7(15) . . . . ? C82' C81' C86' C91 -169.7(12) . . . . ? B C81' C86' C91 2.1(14) . . . . ? C96 C91 C86' C85' -73.1(14) . . . . ? C92 C91 C86' C85' 102.8(10) . . . . ? C96 C91 C86' C81' 96.9(13) . . . . ? C92 C91 C86' C81' -87.2(10) . . . . ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 23.00 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 0.493 _refine_diff_density_min -0.557 _refine_diff_density_rms 0.089 #===END data_s0530 _database_code_depnum_ccdc_archive 'CCDC 288350' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Dr. S. Lancaster ; _chemical_name_common 'Dr. S. Lancaster' _chemical_melting_point ? _chemical_formula_structural '[(C6F4-C6F5-2)2-B(NH2C6F4-C6F4)].CH2Cl2' _chemical_formula_moiety 'C36 H2 B F26 N, C H2 Cl2' _chemical_formula_sum 'C37 H4 B Cl2 F26 N' _chemical_formula_weight 1038.12 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' Cl Cl 0.1484 0.1585 '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' _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 10.9769(3) _cell_length_b 14.3059(6) _cell_length_c 22.4108(10) _cell_angle_alpha 87.181(2) _cell_angle_beta 83.930(3) _cell_angle_gamma 85.923(2) _cell_volume 3487.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 13519 _cell_measurement_theta_min 2.910 _cell_measurement_theta_max 27.485 _exptl_crystal_description Slab _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.977 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2024 _exptl_absorpt_coefficient_mu 0.361 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9183 _exptl_absorpt_correction_T_max 0.9787 _exptl_absorpt_process_details 'SORTAV Blessing (1997)' _exptl_special_details ; PLEASE NOTE cell_measurement_ fields are not relevant to area detector data, the entire data set is used to refine the cell, which is indexed from all observed reflections in a 10 degree phi range. ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD Area Detector' _diffrn_measurement_method '\f and \w scans to fill Ewald Sphere' _diffrn_detector_area_resol_mean 9.091 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 49270 _diffrn_reflns_av_R_equivalents 0.0752 _diffrn_reflns_av_sigmaI/netI 0.1101 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.96 _diffrn_reflns_theta_max 27.45 _reflns_number_total 15151 _reflns_number_gt 7595 _reflns_threshold_expression >2sigma(I) _computing_data_collection ' DENZO (Otwinowski and Minor, 1997)' _computing_cell_refinement ' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)' _computing_data_reduction ' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997a)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997b)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material ? _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^)+(0.0733P)^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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0002(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 15151 _refine_ls_number_parameters 1208 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1444 _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_ref 0.1510 _refine_ls_wR_factor_gt 0.1208 _refine_ls_goodness_of_fit_ref 0.948 _refine_ls_restrained_S_all 0.948 _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 0.2637(3) 0.7976(2) 0.15785(15) 0.0202(8) Uani 1 1 d . . . C2 C 0.3574(3) 0.8151(2) 0.19074(15) 0.0219(8) Uani 1 1 d . . . C3 C 0.4018(3) 0.9028(3) 0.19222(16) 0.0251(9) Uani 1 1 d . . . C4 C 0.3455(3) 0.9779(2) 0.16303(17) 0.0258(9) Uani 1 1 d . . . C5 C 0.2511(3) 0.9632(2) 0.12981(16) 0.0238(8) Uani 1 1 d . . . C6 C 0.2130(3) 0.8750(2) 0.12436(16) 0.0225(8) Uani 1 1 d . . . C7 C 0.1204(3) 0.8573(2) 0.08335(16) 0.0198(8) Uani 1 1 d . . . C8 C 0.1128(3) 0.9004(2) 0.02702(16) 0.0235(8) Uani 1 1 d . . . C9 C 0.0317(3) 0.8762(2) -0.01105(16) 0.0234(8) Uani 1 1 d . . . C10 C -0.0472(3) 0.8074(2) 0.00528(16) 0.0242(8) Uani 1 1 d . . . C11 C -0.0398(3) 0.7605(2) 0.06000(17) 0.0242(8) Uani 1 1 d . . . C12 C 0.0419(3) 0.7851(2) 0.09845(16) 0.0213(8) Uani 1 1 d . . . C13 C 0.2337(3) 0.6254(2) 0.11116(15) 0.0195(8) Uani 1 1 d . . . C14 C 0.1665(3) 0.5463(2) 0.11235(16) 0.0219(8) Uani 1 1 d . . . C15 C 0.1883(3) 0.4741(3) 0.07345(17) 0.0255(9) Uani 1 1 d . . . C16 C 0.2818(3) 0.4800(3) 0.02805(17) 0.0273(9) Uani 1 1 d . . . C17 C 0.3454(3) 0.5595(2) 0.02202(16) 0.0239(8) Uani 1 1 d . . . C18 C 0.3246(3) 0.6314(2) 0.06135(15) 0.0211(8) Uani 1 1 d . . . C19 C 0.3935(3) 0.7163(2) 0.04102(16) 0.0244(8) Uani 1 1 d . . . C20 C 0.4967(3) 0.7427(3) 0.06456(17) 0.0287(9) Uani 1 1 d . . . C21 C 0.5604(3) 0.8181(3) 0.04076(18) 0.0320(10) Uani 1 1 d . . . C22 C 0.5223(4) 0.8684(3) -0.00815(18) 0.0344(10) Uani 1 1 d . . . C23 C 0.4213(3) 0.8434(3) -0.03361(17) 0.0314(9) Uani 1 1 d . . . C24 C 0.3606(3) 0.7689(3) -0.00915(17) 0.0265(9) Uani 1 1 d . . . C25 C 0.1907(3) 0.6578(2) 0.23482(16) 0.0223(8) Uani 1 1 d . . . C26 C 0.1419(3) 0.7197(3) 0.27878(17) 0.0254(9) Uani 1 1 d . . . C27 C 0.1303(3) 0.7005(3) 0.33939(17) 0.0261(9) Uani 1 1 d . . . C28 C 0.1692(3) 0.6129(3) 0.36066(16) 0.0266(9) Uani 1 1 d . . . C29 C 0.2166(3) 0.5492(3) 0.31987(17) 0.0273(9) Uani 1 1 d . . . C30 C 0.2295(3) 0.5689(2) 0.25829(16) 0.0217(8) Uani 1 1 d . . . C31 C 0.2849(3) 0.4877(2) 0.22271(16) 0.0220(8) Uani 1 1 d . . . C32 C 0.2229(3) 0.4066(3) 0.22140(17) 0.0271(9) Uani 1 1 d . . . C33 C 0.2721(4) 0.3286(3) 0.19264(18) 0.0324(9) Uani 1 1 d . . . C34 C 0.3916(4) 0.3281(3) 0.16560(17) 0.0307(9) Uani 1 1 d . . . C35 C 0.4567(3) 0.4055(3) 0.16721(16) 0.0284(9) Uani 1 1 d . . . C36 C 0.4036(3) 0.4843(3) 0.19478(16) 0.0247(8) Uani 1 1 d . . . B1 B 0.1969(3) 0.6995(3) 0.16425(18) 0.0220(9) Uani 1 1 d . . . F1 F 0.41166(17) 0.74666(13) 0.22416(9) 0.0270(5) Uani 1 1 d . . . F2 F 0.49389(18) 0.91586(14) 0.22551(9) 0.0316(5) Uani 1 1 d . . . F3 F 0.38300(19) 1.06444(14) 0.16742(10) 0.0340(5) Uani 1 1 d . . . F4 F 0.19497(17) 1.04018(13) 0.10501(9) 0.0291(5) Uani 1 1 d . . . F5 F 0.19189(17) 0.96509(14) 0.00543(9) 0.0286(5) Uani 1 1 d . . . F6 F 0.03242(18) 0.91945(14) -0.06584(9) 0.0309(5) Uani 1 1 d . . . F7 F -0.12733(18) 0.78428(14) -0.03111(9) 0.0314(5) Uani 1 1 d . . . F8 F -0.11135(17) 0.68952(14) 0.07603(9) 0.0303(5) Uani 1 1 d . . . F9 F 0.07019(16) 0.53687(13) 0.15540(9) 0.0257(5) Uani 1 1 d . . . F10 F 0.12161(18) 0.39901(14) 0.08066(10) 0.0357(5) Uani 1 1 d . . . F11 F 0.30634(19) 0.41075(15) -0.01072(10) 0.0369(5) Uani 1 1 d . . . F12 F 0.43015(18) 0.56722(14) -0.02609(9) 0.0329(5) Uani 1 1 d . . . F13 F 0.26493(18) 0.74357(15) -0.03641(9) 0.0333(5) Uani 1 1 d . . . F14 F 0.3852(2) 0.89229(16) -0.08199(10) 0.0447(6) Uani 1 1 d . . . F15 F 0.5846(2) 0.94099(16) -0.03115(11) 0.0467(6) Uani 1 1 d . . . F16 F 0.6591(2) 0.84168(17) 0.06525(11) 0.0467(6) Uani 1 1 d . . . F17 F 0.53866(18) 0.69327(15) 0.11173(9) 0.0337(5) Uani 1 1 d . . . F18 F 0.09684(18) 0.80775(14) 0.26205(9) 0.0303(5) Uani 1 1 d . . . F19 F 0.08045(19) 0.76475(15) 0.37755(9) 0.0368(5) Uani 1 1 d . . . F20 F 0.15953(19) 0.59187(16) 0.41993(9) 0.0367(5) Uani 1 1 d . . . F21 F 0.25446(19) 0.46339(15) 0.34157(9) 0.0341(5) Uani 1 1 d . . . F22 F 0.10792(18) 0.40378(14) 0.24953(10) 0.0342(5) Uani 1 1 d . . . F23 F 0.2065(2) 0.25351(16) 0.19154(11) 0.0477(6) Uani 1 1 d . . . F24 F 0.4421(2) 0.25145(16) 0.13800(11) 0.0493(6) Uani 1 1 d . . . F25 F 0.57389(18) 0.40316(16) 0.14319(10) 0.0388(6) Uani 1 1 d . . . F26 F 0.47082(17) 0.55864(14) 0.19487(9) 0.0308(5) Uani 1 1 d . . . N1 N 0.0514(2) 0.7349(2) 0.15540(12) 0.0206(7) Uani 1 1 d . . . H1A H 0.0049 0.6836 0.1576 0.025 Uiso 1 1 calc R . . H1B H 0.0206 0.7732 0.1860 0.025 Uiso 1 1 calc R . . C41 C 0.7423(3) 0.2219(2) 0.33176(16) 0.0232(8) Uani 1 1 d . . . C42 C 0.6511(3) 0.2055(3) 0.29687(16) 0.0265(9) Uani 1 1 d . . . C43 C 0.6041(3) 0.1185(3) 0.29468(18) 0.0327(10) Uani 1 1 d . . . C44 C 0.6552(4) 0.0428(3) 0.32601(18) 0.0335(10) Uani 1 1 d . . . C45 C 0.7472(3) 0.0564(3) 0.36078(17) 0.0290(9) Uani 1 1 d . . . C46 C 0.7893(3) 0.1443(2) 0.36633(15) 0.0219(8) Uani 1 1 d . . . C47 C 0.8829(3) 0.1599(2) 0.40708(16) 0.0215(8) Uani 1 1 d . . . C48 C 0.8928(3) 0.1146(2) 0.46249(16) 0.0237(8) Uani 1 1 d . . . C49 C 0.9829(3) 0.1324(2) 0.49814(16) 0.0243(8) Uani 1 1 d . . . C50 C 1.0636(3) 0.2000(3) 0.48117(17) 0.0248(8) Uani 1 1 d . . . C51 C 1.0520(3) 0.2500(2) 0.42762(17) 0.0256(9) Uani 1 1 d . . . C52 C 0.9652(3) 0.2304(2) 0.39103(15) 0.0217(8) Uani 1 1 d . . . C53 C 0.7713(3) 0.3871(2) 0.38606(16) 0.0219(8) Uani 1 1 d . . . C54 C 0.8423(3) 0.4618(3) 0.39112(16) 0.0228(8) Uani 1 1 d . . . C55 C 0.8218(3) 0.5273(3) 0.43446(17) 0.0273(9) Uani 1 1 d . . . C56 C 0.7258(3) 0.5177(3) 0.47806(17) 0.0286(9) Uani 1 1 d . . . C57 C 0.6577(3) 0.4415(3) 0.47791(16) 0.0270(9) Uani 1 1 d . . . C58 C 0.6765(3) 0.3758(2) 0.43365(16) 0.0229(8) Uani 1 1 d . . . C59 C 0.5986(3) 0.2937(3) 0.44552(17) 0.0265(9) Uani 1 1 d . . . C60 C 0.6180(3) 0.2322(3) 0.49481(17) 0.0268(9) Uani 1 1 d . . . C61 C 0.5460(4) 0.1592(3) 0.51072(19) 0.0358(10) Uani 1 1 d . . . C62 C 0.4500(4) 0.1447(3) 0.4791(2) 0.0382(11) Uani 1 1 d . . . C63 C 0.4271(3) 0.2038(3) 0.4299(2) 0.0367(10) Uani 1 1 d . . . C64 C 0.5000(3) 0.2783(3) 0.41503(17) 0.0297(9) Uani 1 1 d . . . C65 C 0.8153(3) 0.3708(2) 0.26030(16) 0.0221(8) Uani 1 1 d . . . C66 C 0.8622(3) 0.3130(3) 0.21371(16) 0.0238(8) Uani 1 1 d . . . C67 C 0.8764(3) 0.3397(3) 0.15364(16) 0.0257(9) Uani 1 1 d . . . C68 C 0.8425(3) 0.4308(3) 0.13699(16) 0.0285(9) Uani 1 1 d . . . C69 C 0.7961(3) 0.4902(3) 0.18090(17) 0.0278(9) Uani 1 1 d . . . C70 C 0.7817(3) 0.4640(3) 0.24129(16) 0.0226(8) Uani 1 1 d . . . C71 C 0.7322(3) 0.5404(3) 0.28086(16) 0.0246(8) Uani 1 1 d . . . C72 C 0.8006(3) 0.6171(3) 0.28754(17) 0.0276(9) Uani 1 1 d . . . C73 C 0.7578(4) 0.6918(3) 0.32063(17) 0.0314(9) Uani 1 1 d . . . C74 C 0.6376(4) 0.6961(3) 0.34636(18) 0.0366(10) Uani 1 1 d . . . C75 C 0.5643(3) 0.6243(3) 0.33898(17) 0.0311(9) Uani 1 1 d . . . C76 C 0.6121(3) 0.5480(3) 0.30707(16) 0.0281(9) Uani 1 1 d . . . B41 B 0.8079(3) 0.3206(3) 0.32858(19) 0.0216(9) Uani 1 1 d . . . F41 F 0.60045(18) 0.27488(14) 0.26260(9) 0.0320(5) Uani 1 1 d . . . F42 F 0.5152(2) 0.10706(16) 0.26007(11) 0.0474(7) Uani 1 1 d . . . F43 F 0.6166(2) -0.04288(16) 0.32145(11) 0.0492(7) Uani 1 1 d . . . F44 F 0.80112(19) -0.02064(14) 0.38668(10) 0.0354(5) Uani 1 1 d . . . F45 F 0.81135(17) 0.05349(14) 0.48540(9) 0.0285(5) Uani 1 1 d . . . F46 F 0.98931(18) 0.08448(14) 0.55086(9) 0.0302(5) Uani 1 1 d . . . F47 F 1.14921(18) 0.21780(15) 0.51583(9) 0.0344(5) Uani 1 1 d . . . F48 F 1.12660(17) 0.31902(14) 0.41033(10) 0.0330(5) Uani 1 1 d . . . F49 F 0.94068(17) 0.47515(14) 0.34990(9) 0.0272(5) Uani 1 1 d . . . F50 F 0.89364(19) 0.59940(15) 0.43411(10) 0.0399(6) Uani 1 1 d . . . F51 F 0.7023(2) 0.57973(16) 0.52149(10) 0.0411(6) Uani 1 1 d . . . F52 F 0.56927(19) 0.42997(15) 0.52361(9) 0.0368(5) Uani 1 1 d . . . F53 F 0.70916(19) 0.24615(15) 0.52829(9) 0.0365(5) Uani 1 1 d . . . F54 F 0.5663(2) 0.10244(15) 0.55862(11) 0.0464(6) Uani 1 1 d . . . F55 F 0.3782(2) 0.07413(16) 0.49421(12) 0.0540(7) Uani 1 1 d . . . F56 F 0.3353(2) 0.18958(17) 0.39794(12) 0.0494(7) Uani 1 1 d . . . F57 F 0.47227(18) 0.33608(15) 0.36906(10) 0.0364(5) Uani 1 1 d . . . F58 F 0.90128(18) 0.22194(14) 0.22606(9) 0.0312(5) Uani 1 1 d . . . F59 F 0.92283(18) 0.27852(15) 0.11279(9) 0.0337(5) Uani 1 1 d . . . F60 F 0.85520(19) 0.45935(16) 0.07890(9) 0.0396(6) Uani 1 1 d . . . F61 F 0.76481(19) 0.57957(15) 0.16313(9) 0.0359(5) Uani 1 1 d . . . F62 F 0.91641(17) 0.61719(14) 0.25988(10) 0.0328(5) Uani 1 1 d . . . F63 F 0.8295(2) 0.76194(16) 0.32775(11) 0.0462(6) Uani 1 1 d . . . F64 F 0.5929(2) 0.77010(17) 0.37809(11) 0.0555(7) Uani 1 1 d . . . F65 F 0.4464(2) 0.63076(17) 0.36145(10) 0.0467(6) Uani 1 1 d . . . F66 F 0.53878(18) 0.47902(15) 0.30109(9) 0.0344(5) Uani 1 1 d . . . N41 N 0.9536(2) 0.2829(2) 0.33518(13) 0.0224(7) Uani 1 1 d . . . H41A H 0.9819 0.2456 0.3037 0.027 Uiso 1 1 calc R . . H41B H 1.0012 0.3335 0.3332 0.027 Uiso 1 1 calc R . . C81 C 0.7786(4) 0.9394(3) 0.1722(2) 0.0519(12) Uani 1 1 d . . . H81A H 0.7901 0.9500 0.1281 0.062 Uiso 1 1 calc R . . H81B H 0.7033 0.9765 0.1877 0.062 Uiso 1 1 calc R . . Cl81 Cl 0.90520(11) 0.97732(10) 0.20372(6) 0.0601(3) Uani 1 1 d . . . Cl82 Cl 0.76078(10) 0.81841(8) 0.18993(5) 0.0481(3) Uani 1 1 d . . . C83 C 0.1329(4) 0.0036(3) 0.3360(2) 0.0540(13) Uani 1 1 d . . . H83A H 0.1119 0.0349 0.3745 0.065 Uiso 1 1 calc R . . H83B H 0.0708 -0.0423 0.3327 0.065 Uiso 1 1 calc R . . Cl83 Cl 0.27715(12) -0.05558(10) 0.33622(6) 0.0649(4) Uani 1 1 d . . . Cl84 Cl 0.12732(12) 0.08767(9) 0.27661(6) 0.0597(4) Uani 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 0.0195(18) 0.022(2) 0.0190(19) -0.0048(16) 0.0006(14) 0.0011(14) C2 0.0223(19) 0.023(2) 0.020(2) -0.0015(16) -0.0025(15) -0.0006(15) C3 0.0203(19) 0.030(2) 0.026(2) -0.0039(18) -0.0063(16) -0.0052(16) C4 0.029(2) 0.018(2) 0.031(2) -0.0043(17) -0.0001(17) -0.0102(16) C5 0.025(2) 0.022(2) 0.023(2) 0.0032(17) -0.0011(15) 0.0017(15) C6 0.0205(19) 0.024(2) 0.023(2) -0.0021(16) -0.0008(15) -0.0014(15) C7 0.0193(18) 0.0164(19) 0.024(2) -0.0033(16) -0.0019(15) 0.0005(14) C8 0.0225(19) 0.018(2) 0.029(2) 0.0020(17) 0.0011(16) -0.0020(15) C9 0.026(2) 0.024(2) 0.020(2) 0.0023(17) -0.0085(15) 0.0046(15) C10 0.023(2) 0.022(2) 0.028(2) -0.0048(17) -0.0076(16) 0.0024(15) C11 0.0206(19) 0.018(2) 0.034(2) -0.0026(17) -0.0005(16) -0.0035(15) C12 0.0214(19) 0.020(2) 0.022(2) -0.0004(16) -0.0010(15) -0.0003(15) C13 0.0175(18) 0.021(2) 0.021(2) 0.0052(16) -0.0065(14) -0.0008(14) C14 0.0224(19) 0.023(2) 0.021(2) -0.0008(17) -0.0017(15) -0.0028(15) C15 0.027(2) 0.022(2) 0.029(2) 0.0006(18) -0.0068(17) -0.0050(16) C16 0.032(2) 0.023(2) 0.027(2) -0.0061(18) -0.0067(17) 0.0034(16) C17 0.027(2) 0.021(2) 0.023(2) 0.0014(17) -0.0029(16) 0.0032(15) C18 0.0212(19) 0.021(2) 0.021(2) 0.0029(16) -0.0009(15) -0.0014(14) C19 0.026(2) 0.024(2) 0.022(2) -0.0038(17) 0.0039(15) 0.0015(15) C20 0.029(2) 0.030(2) 0.026(2) -0.0032(18) -0.0006(17) 0.0004(17) C21 0.024(2) 0.038(3) 0.035(2) -0.005(2) 0.0026(17) -0.0097(17) C22 0.040(2) 0.026(2) 0.033(2) 0.0051(19) 0.0131(19) -0.0080(18) C23 0.037(2) 0.030(2) 0.024(2) 0.0056(19) 0.0028(18) 0.0037(18) C24 0.025(2) 0.025(2) 0.029(2) -0.0004(18) -0.0006(16) -0.0003(16) C25 0.0193(18) 0.027(2) 0.022(2) 0.0001(17) -0.0029(15) -0.0054(15) C26 0.0229(19) 0.028(2) 0.025(2) 0.0020(18) -0.0027(15) -0.0017(15) C27 0.027(2) 0.028(2) 0.024(2) -0.0088(18) -0.0015(16) -0.0007(16) C28 0.028(2) 0.036(2) 0.015(2) -0.0008(18) -0.0033(15) -0.0039(17) C29 0.026(2) 0.028(2) 0.028(2) 0.0057(19) -0.0042(16) -0.0033(16) C30 0.0187(18) 0.023(2) 0.023(2) -0.0003(16) -0.0019(15) 0.0002(14) C31 0.0238(19) 0.022(2) 0.020(2) 0.0025(16) -0.0028(15) -0.0015(15) C32 0.024(2) 0.029(2) 0.026(2) 0.0073(18) 0.0028(16) -0.0005(16) C33 0.043(2) 0.018(2) 0.036(2) 0.0008(19) -0.0007(19) -0.0054(18) C34 0.041(2) 0.019(2) 0.029(2) 0.0011(18) 0.0013(18) 0.0073(17) C35 0.026(2) 0.036(3) 0.022(2) 0.0025(18) 0.0038(16) -0.0005(17) C36 0.027(2) 0.026(2) 0.021(2) 0.0050(17) -0.0059(16) -0.0031(16) B1 0.019(2) 0.025(2) 0.022(2) 0.0009(19) -0.0016(17) 0.0007(16) F1 0.0280(11) 0.0243(12) 0.0297(12) 0.0037(9) -0.0103(9) -0.0005(8) F2 0.0313(12) 0.0300(13) 0.0366(13) -0.0056(10) -0.0135(10) -0.0060(9) F3 0.0404(13) 0.0242(13) 0.0400(14) -0.0005(10) -0.0117(10) -0.0097(9) F4 0.0325(12) 0.0198(11) 0.0359(13) 0.0025(10) -0.0095(9) -0.0021(9) F5 0.0291(11) 0.0270(12) 0.0302(12) 0.0054(10) -0.0032(9) -0.0086(9) F6 0.0378(12) 0.0284(12) 0.0271(13) 0.0036(10) -0.0105(9) 0.0002(9) F7 0.0330(12) 0.0339(13) 0.0299(12) -0.0041(10) -0.0141(10) -0.0019(9) F8 0.0304(11) 0.0275(12) 0.0349(13) 0.0009(10) -0.0068(9) -0.0108(9) F9 0.0237(11) 0.0259(12) 0.0269(12) -0.0002(9) 0.0027(9) -0.0053(8) F10 0.0366(12) 0.0274(13) 0.0445(14) -0.0094(11) -0.0020(10) -0.0100(10) F11 0.0463(14) 0.0297(13) 0.0346(14) -0.0128(11) 0.0007(10) -0.0004(10) F12 0.0401(12) 0.0305(13) 0.0246(12) -0.0009(10) 0.0094(10) 0.0033(9) F13 0.0338(12) 0.0376(14) 0.0289(13) 0.0012(10) -0.0071(10) 0.0000(9) F14 0.0541(15) 0.0387(15) 0.0369(14) 0.0139(12) 0.0035(11) 0.0055(11) F15 0.0548(15) 0.0300(14) 0.0523(16) 0.0018(12) 0.0143(12) -0.0135(11) F16 0.0377(14) 0.0515(16) 0.0535(16) -0.0079(13) -0.0015(11) -0.0214(11) F17 0.0314(12) 0.0395(14) 0.0310(13) 0.0032(11) -0.0088(10) -0.0035(9) F18 0.0403(12) 0.0238(12) 0.0258(12) -0.0050(10) -0.0016(9) 0.0040(9) F19 0.0430(13) 0.0396(14) 0.0268(13) -0.0098(11) 0.0009(10) 0.0029(10) F20 0.0429(13) 0.0488(15) 0.0168(12) 0.0021(10) -0.0011(9) 0.0017(10) F21 0.0415(13) 0.0306(13) 0.0274(13) 0.0104(10) -0.0010(9) 0.0047(9) F22 0.0298(12) 0.0288(13) 0.0426(14) 0.0029(11) 0.0055(10) -0.0088(9) F23 0.0567(15) 0.0279(14) 0.0586(17) -0.0031(12) 0.0028(12) -0.0157(11) F24 0.0638(16) 0.0280(14) 0.0518(16) -0.0087(12) 0.0094(12) 0.0097(11) F25 0.0272(12) 0.0502(15) 0.0358(14) 0.0011(11) 0.0062(10) 0.0046(10) F26 0.0275(11) 0.0326(13) 0.0325(13) 0.0004(10) -0.0011(9) -0.0067(9) N1 0.0239(16) 0.0204(17) 0.0176(16) 0.0012(13) -0.0009(12) -0.0042(12) C41 0.025(2) 0.022(2) 0.022(2) -0.0042(17) 0.0011(15) -0.0009(15) C42 0.030(2) 0.028(2) 0.022(2) 0.0048(17) -0.0051(16) -0.0053(16) C43 0.036(2) 0.034(3) 0.031(2) -0.0015(19) -0.0152(18) -0.0090(18) C44 0.047(2) 0.022(2) 0.036(2) -0.0035(19) -0.0146(19) -0.0141(18) C45 0.035(2) 0.021(2) 0.031(2) 0.0051(18) -0.0065(17) -0.0029(16) C46 0.0236(19) 0.022(2) 0.020(2) -0.0045(16) -0.0012(15) -0.0020(15) C47 0.0225(19) 0.020(2) 0.022(2) -0.0020(16) -0.0020(15) -0.0024(14) C48 0.028(2) 0.018(2) 0.024(2) 0.0020(17) 0.0022(16) -0.0021(15) C49 0.034(2) 0.021(2) 0.018(2) -0.0027(16) -0.0029(16) 0.0050(16) C50 0.0228(19) 0.024(2) 0.029(2) -0.0032(17) -0.0119(16) 0.0000(15) C51 0.0216(19) 0.020(2) 0.035(2) -0.0006(18) -0.0013(16) 0.0003(15) C52 0.0212(19) 0.026(2) 0.018(2) -0.0001(16) -0.0009(15) 0.0018(15) C53 0.0193(18) 0.024(2) 0.023(2) 0.0016(16) -0.0055(15) 0.0013(15) C54 0.0225(19) 0.025(2) 0.020(2) 0.0015(17) -0.0013(15) -0.0025(15) C55 0.029(2) 0.021(2) 0.033(2) -0.0068(18) -0.0071(17) -0.0034(16) C56 0.038(2) 0.025(2) 0.023(2) -0.0048(18) -0.0056(17) 0.0072(17) C57 0.027(2) 0.029(2) 0.023(2) 0.0053(18) 0.0025(16) 0.0047(16) C58 0.026(2) 0.023(2) 0.019(2) 0.0024(17) -0.0022(15) 0.0010(15) C59 0.024(2) 0.023(2) 0.029(2) 0.0038(18) 0.0066(16) 0.0011(15) C60 0.023(2) 0.028(2) 0.027(2) 0.0034(18) 0.0044(16) 0.0036(16) C61 0.038(2) 0.032(3) 0.033(2) 0.002(2) 0.0099(19) 0.0062(19) C62 0.036(2) 0.020(2) 0.055(3) -0.004(2) 0.016(2) -0.0049(18) C63 0.021(2) 0.036(3) 0.053(3) -0.010(2) 0.0016(19) -0.0002(17) C64 0.027(2) 0.029(2) 0.030(2) 0.0008(19) 0.0061(17) 0.0013(17) C65 0.0203(18) 0.023(2) 0.023(2) 0.0000(17) -0.0034(15) -0.0030(14) C66 0.0238(19) 0.024(2) 0.024(2) 0.0016(17) -0.0041(15) -0.0045(15) C67 0.026(2) 0.035(2) 0.017(2) -0.0060(18) 0.0005(15) -0.0066(16) C68 0.026(2) 0.042(3) 0.018(2) 0.0024(19) -0.0029(16) -0.0053(17) C69 0.028(2) 0.026(2) 0.029(2) 0.0034(19) -0.0045(16) -0.0012(16) C70 0.0192(18) 0.029(2) 0.019(2) 0.0035(17) 0.0007(14) -0.0044(15) C71 0.028(2) 0.022(2) 0.022(2) 0.0055(17) -0.0016(16) 0.0014(16) C72 0.027(2) 0.028(2) 0.026(2) 0.0021(18) 0.0008(16) -0.0010(17) C73 0.038(2) 0.027(2) 0.029(2) 0.0023(19) -0.0021(18) -0.0051(18) C74 0.052(3) 0.025(2) 0.030(2) -0.0016(19) 0.000(2) 0.012(2) C75 0.025(2) 0.043(3) 0.022(2) 0.0040(19) 0.0038(16) 0.0053(18) C76 0.032(2) 0.031(2) 0.020(2) 0.0063(18) -0.0027(16) -0.0002(18) B41 0.020(2) 0.020(2) 0.026(2) -0.0009(19) -0.0092(17) -0.0005(16) F41 0.0333(12) 0.0277(12) 0.0365(13) 0.0058(10) -0.0130(10) -0.0031(9) F42 0.0628(16) 0.0344(14) 0.0529(16) 0.0031(12) -0.0365(13) -0.0157(11) F43 0.0691(17) 0.0268(14) 0.0588(17) 0.0033(12) -0.0314(13) -0.0197(11) F44 0.0474(13) 0.0217(12) 0.0387(14) 0.0017(10) -0.0135(10) -0.0027(9) F45 0.0295(11) 0.0253(12) 0.0303(12) 0.0045(10) -0.0016(9) -0.0059(9) F46 0.0408(12) 0.0267(12) 0.0231(12) 0.0021(10) -0.0069(9) 0.0014(9) F47 0.0371(13) 0.0344(13) 0.0349(13) -0.0023(11) -0.0169(10) -0.0033(9) F48 0.0280(11) 0.0285(13) 0.0441(14) 0.0051(11) -0.0083(10) -0.0113(9) F49 0.0256(11) 0.0265(12) 0.0292(12) -0.0009(10) 0.0020(9) -0.0063(8) F50 0.0422(13) 0.0302(13) 0.0496(15) -0.0150(11) -0.0047(11) -0.0102(10) F51 0.0532(15) 0.0379(14) 0.0321(14) -0.0148(12) -0.0033(11) 0.0055(11) F52 0.0450(13) 0.0338(13) 0.0271(13) 0.0025(10) 0.0107(10) 0.0053(10) F53 0.0440(14) 0.0356(14) 0.0281(13) 0.0039(10) -0.0031(10) 0.0057(10) F54 0.0647(16) 0.0292(14) 0.0397(15) 0.0111(12) 0.0096(12) 0.0051(11) F55 0.0503(15) 0.0325(15) 0.0746(19) 0.0020(13) 0.0183(13) -0.0113(11) F56 0.0355(14) 0.0452(16) 0.0691(18) -0.0054(13) -0.0070(12) -0.0089(11) F57 0.0337(12) 0.0367(14) 0.0390(14) 0.0046(11) -0.0088(10) -0.0014(9) F58 0.0420(13) 0.0246(12) 0.0257(12) -0.0027(10) 0.0003(9) 0.0018(9) F59 0.0377(12) 0.0401(14) 0.0233(12) -0.0088(11) 0.0013(9) -0.0043(10) F60 0.0454(14) 0.0508(15) 0.0212(13) 0.0086(11) -0.0021(10) -0.0020(11) F61 0.0462(13) 0.0301(13) 0.0290(13) 0.0108(10) -0.0026(10) 0.0032(10) F62 0.0279(12) 0.0317(13) 0.0379(13) 0.0003(10) 0.0037(10) -0.0081(9) F63 0.0602(16) 0.0308(14) 0.0484(16) -0.0056(12) -0.0015(12) -0.0113(12) F64 0.0766(18) 0.0365(15) 0.0473(17) -0.0078(13) 0.0150(13) 0.0109(13) F65 0.0343(13) 0.0627(17) 0.0376(15) 0.0063(12) 0.0084(10) 0.0122(11) F66 0.0262(11) 0.0430(14) 0.0340(13) 0.0065(11) -0.0013(9) -0.0109(10) N41 0.0235(16) 0.0209(17) 0.0222(17) 0.0003(14) 0.0015(12) -0.0043(12) C81 0.050(3) 0.051(3) 0.054(3) 0.005(2) -0.008(2) 0.001(2) Cl81 0.0544(7) 0.0726(9) 0.0544(8) -0.0042(7) -0.0079(6) -0.0085(6) Cl82 0.0450(6) 0.0478(7) 0.0481(7) 0.0040(6) 0.0022(5) 0.0069(5) C83 0.070(3) 0.043(3) 0.041(3) 0.004(2) 0.022(2) 0.009(2) Cl83 0.0643(8) 0.0751(10) 0.0538(8) 0.0026(7) -0.0139(6) 0.0125(6) Cl84 0.0791(9) 0.0491(8) 0.0431(7) 0.0088(6) 0.0101(6) 0.0181(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 1.371(5) . ? C1 C6 1.420(5) . ? C1 B1 1.623(5) . ? C2 F1 1.347(4) . ? C2 C3 1.381(5) . ? C3 F2 1.347(4) . ? C3 C4 1.374(5) . ? C4 F3 1.343(4) . ? C4 C5 1.372(5) . ? C5 F4 1.348(4) . ? C5 C6 1.372(5) . ? C6 C7 1.483(5) . ? C7 C8 1.385(5) . ? C7 C12 1.397(5) . ? C8 F5 1.351(4) . ? C8 C9 1.369(5) . ? C9 F6 1.347(4) . ? C9 C10 1.368(5) . ? C10 F7 1.330(4) . ? C10 C11 1.376(5) . ? C11 F8 1.339(4) . ? C11 C12 1.382(5) . ? C12 N1 1.443(4) . ? C13 C14 1.391(5) . ? C13 C18 1.420(5) . ? C13 B1 1.632(5) . ? C14 F9 1.363(4) . ? C14 C15 1.376(5) . ? C15 F10 1.337(4) . ? C15 C16 1.370(5) . ? C16 F11 1.344(4) . ? C16 C17 1.370(5) . ? C17 F12 1.353(4) . ? C17 C18 1.378(5) . ? C18 C19 1.503(5) . ? C19 C20 1.382(5) . ? C19 C24 1.388(5) . ? C20 F17 1.346(4) . ? C20 C21 1.382(5) . ? C21 F16 1.335(4) . ? C21 C22 1.368(6) . ? C22 F15 1.336(4) . ? C22 C23 1.376(6) . ? C23 F14 1.341(4) . ? C23 C24 1.359(5) . ? C24 F13 1.349(4) . ? C25 C26 1.396(5) . ? C25 C30 1.407(5) . ? C25 B1 1.659(5) . ? C26 C27 1.367(5) . ? C26 F18 1.370(4) . ? C27 F19 1.335(4) . ? C27 C28 1.374(5) . ? C28 F20 1.342(4) . ? C28 C29 1.360(5) . ? C29 F21 1.352(4) . ? C29 C30 1.389(5) . ? C30 C31 1.497(5) . ? C31 C36 1.383(5) . ? C31 C32 1.389(5) . ? C32 F22 1.352(4) . ? C32 C33 1.365(5) . ? C33 F23 1.337(4) . ? C33 C34 1.386(5) . ? C34 F24 1.341(4) . ? C34 C35 1.364(5) . ? C35 F25 1.339(4) . ? C35 C36 1.375(5) . ? C36 F26 1.337(4) . ? B1 N1 1.670(5) . ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? C41 C42 1.373(5) . ? C41 C46 1.421(5) . ? C41 B41 1.625(5) . ? C42 F41 1.349(4) . ? C42 C43 1.386(5) . ? C43 F42 1.333(4) . ? C43 C44 1.379(5) . ? C44 F43 1.337(4) . ? C44 C45 1.369(5) . ? C45 F44 1.349(4) . ? C45 C46 1.385(5) . ? C46 C47 1.480(5) . ? C47 C48 1.384(5) . ? C47 C52 1.409(5) . ? C48 F45 1.340(4) . ? C48 C49 1.380(5) . ? C49 F46 1.343(4) . ? C49 C50 1.371(5) . ? C50 F47 1.326(4) . ? C50 C51 1.379(5) . ? C51 F48 1.344(4) . ? C51 C52 1.373(5) . ? C52 N41 1.441(4) . ? C53 C54 1.382(5) . ? C53 C58 1.421(5) . ? C53 B41 1.638(6) . ? C54 F49 1.363(4) . ? C54 C55 1.373(5) . ? C55 F50 1.342(4) . ? C55 C56 1.369(5) . ? C56 F51 1.342(4) . ? C56 C57 1.366(5) . ? C57 F52 1.347(4) . ? C57 C58 1.389(5) . ? C58 C59 1.499(5) . ? C59 C64 1.376(5) . ? C59 C60 1.403(5) . ? C60 F53 1.344(4) . ? C60 C61 1.365(6) . ? C61 F54 1.342(4) . ? C61 C62 1.364(6) . ? C62 F55 1.333(4) . ? C62 C63 1.389(6) . ? C63 F56 1.329(5) . ? C63 C64 1.385(6) . ? C64 F57 1.336(4) . ? C65 C66 1.396(5) . ? C65 C70 1.414(5) . ? C65 B41 1.655(5) . ? C66 F58 1.367(4) . ? C66 C67 1.377(5) . ? C67 F59 1.335(4) . ? C67 C68 1.374(5) . ? C68 F60 1.341(4) . ? C68 C69 1.365(5) . ? C69 F61 1.352(4) . ? C69 C70 1.383(5) . ? C70 C71 1.479(5) . ? C71 C76 1.385(5) . ? C71 C72 1.395(5) . ? C72 F62 1.354(4) . ? C72 C73 1.359(5) . ? C73 F63 1.343(4) . ? C73 C74 1.381(5) . ? C74 F64 1.340(4) . ? C74 C75 1.375(6) . ? C75 F65 1.336(4) . ? C75 C76 1.377(5) . ? C76 F66 1.337(4) . ? B41 N41 1.670(5) . ? N41 H41A 0.9200 . ? N41 H41B 0.9200 . ? C81 Cl81 1.754(5) . ? C81 Cl82 1.776(5) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C83 Cl83 1.742(5) . ? C83 Cl84 1.753(5) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? 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 C6 116.6(3) . . ? C2 C1 B1 122.8(3) . . ? C6 C1 B1 119.8(3) . . ? F1 C2 C1 121.4(3) . . ? F1 C2 C3 115.7(3) . . ? C1 C2 C3 122.9(3) . . ? F2 C3 C4 120.1(3) . . ? F2 C3 C2 120.3(3) . . ? C4 C3 C2 119.5(3) . . ? F3 C4 C5 120.9(3) . . ? F3 C4 C3 119.9(3) . . ? C5 C4 C3 119.2(3) . . ? F4 C5 C6 122.1(3) . . ? F4 C5 C4 116.4(3) . . ? C6 C5 C4 121.5(3) . . ? C5 C6 C1 120.0(3) . . ? C5 C6 C7 121.6(3) . . ? C1 C6 C7 118.3(3) . . ? C8 C7 C12 115.7(3) . . ? C8 C7 C6 124.9(3) . . ? C12 C7 C6 119.0(3) . . ? F5 C8 C9 116.4(3) . . ? F5 C8 C7 120.8(3) . . ? C9 C8 C7 122.6(3) . . ? F6 C9 C10 120.0(3) . . ? F6 C9 C8 119.1(3) . . ? C10 C9 C8 120.9(3) . . ? F7 C10 C9 121.3(3) . . ? F7 C10 C11 120.3(3) . . ? C9 C10 C11 118.4(3) . . ? F8 C11 C10 119.9(3) . . ? F8 C11 C12 119.5(3) . . ? C10 C11 C12 120.6(3) . . ? C11 C12 C7 121.8(3) . . ? C11 C12 N1 120.7(3) . . ? C7 C12 N1 117.5(3) . . ? C14 C13 C18 113.8(3) . . ? C14 C13 B1 117.6(3) . . ? C18 C13 B1 128.6(3) . . ? F9 C14 C15 115.3(3) . . ? F9 C14 C13 119.0(3) . . ? C15 C14 C13 125.8(3) . . ? F10 C15 C16 120.8(3) . . ? F10 C15 C14 120.7(3) . . ? C16 C15 C14 118.5(3) . . ? F11 C16 C15 120.3(3) . . ? F11 C16 C17 121.4(3) . . ? C15 C16 C17 118.3(3) . . ? F12 C17 C16 117.2(3) . . ? F12 C17 C18 119.6(3) . . ? C16 C17 C18 123.2(3) . . ? C17 C18 C13 120.2(3) . . ? C17 C18 C19 113.4(3) . . ? C13 C18 C19 126.0(3) . . ? C20 C19 C24 115.5(3) . . ? C20 C19 C18 125.4(3) . . ? C24 C19 C18 118.8(3) . . ? F17 C20 C19 119.7(3) . . ? F17 C20 C21 118.1(3) . . ? C19 C20 C21 122.2(4) . . ? F16 C21 C22 120.1(3) . . ? F16 C21 C20 120.2(4) . . ? C22 C21 C20 119.7(4) . . ? F15 C22 C21 119.5(4) . . ? F15 C22 C23 120.6(4) . . ? C21 C22 C23 119.9(3) . . ? F14 C23 C24 121.4(4) . . ? F14 C23 C22 119.7(3) . . ? C24 C23 C22 118.9(4) . . ? F13 C24 C23 117.7(3) . . ? F13 C24 C19 118.5(3) . . ? C23 C24 C19 123.7(4) . . ? C26 C25 C30 113.5(3) . . ? C26 C25 B1 116.4(3) . . ? C30 C25 B1 130.1(3) . . ? C27 C26 F18 114.3(3) . . ? C27 C26 C25 126.0(3) . . ? F18 C26 C25 119.6(3) . . ? F19 C27 C26 121.0(3) . . ? F19 C27 C28 120.2(3) . . ? C26 C27 C28 118.8(3) . . ? F20 C28 C29 121.8(3) . . ? F20 C28 C27 120.3(3) . . ? C29 C28 C27 117.9(3) . . ? F21 C29 C28 117.1(3) . . ? F21 C29 C30 119.5(3) . . ? C28 C29 C30 123.4(3) . . ? C29 C30 C25 120.4(3) . . ? C29 C30 C31 113.4(3) . . ? C25 C30 C31 126.2(3) . . ? C36 C31 C32 115.9(3) . . ? C36 C31 C30 122.9(3) . . ? C32 C31 C30 120.8(3) . . ? F22 C32 C33 117.6(3) . . ? F22 C32 C31 119.2(3) . . ? C33 C32 C31 123.2(3) . . ? F23 C33 C32 120.5(3) . . ? F23 C33 C34 120.7(3) . . ? C32 C33 C34 118.8(4) . . ? F24 C34 C35 120.7(3) . . ? F24 C34 C33 119.6(4) . . ? C35 C34 C33 119.7(3) . . ? F25 C35 C34 119.4(3) . . ? F25 C35 C36 120.3(3) . . ? C34 C35 C36 120.2(3) . . ? F26 C36 C35 118.0(3) . . ? F26 C36 C31 119.9(3) . . ? C35 C36 C31 122.0(3) . . ? C1 B1 C13 117.2(3) . . ? C1 B1 C25 109.9(3) . . ? C13 B1 C25 117.8(3) . . ? C1 B1 N1 102.2(3) . . ? C13 B1 N1 103.5(3) . . ? C25 B1 N1 103.8(3) . . ? C12 N1 B1 111.3(2) . . ? C12 N1 H1A 109.4 . . ? B1 N1 H1A 109.4 . . ? C12 N1 H1B 109.4 . . ? B1 N1 H1B 109.4 . . ? H1A N1 H1B 108.0 . . ? C42 C41 C46 116.9(3) . . ? C42 C41 B41 122.9(3) . . ? C46 C41 B41 119.7(3) . . ? F41 C42 C41 121.3(3) . . ? F41 C42 C43 115.6(3) . . ? C41 C42 C43 123.1(3) . . ? F42 C43 C44 120.4(3) . . ? F42 C43 C42 120.3(3) . . ? C44 C43 C42 119.2(3) . . ? F43 C44 C45 120.7(3) . . ? F43 C44 C43 120.2(3) . . ? C45 C44 C43 119.1(4) . . ? F44 C45 C44 117.0(3) . . ? F44 C45 C46 120.8(3) . . ? C44 C45 C46 122.1(3) . . ? C45 C46 C41 119.3(3) . . ? C45 C46 C47 122.0(3) . . ? C41 C46 C47 118.7(3) . . ? C48 C47 C52 115.8(3) . . ? C48 C47 C46 125.3(3) . . ? C52 C47 C46 118.7(3) . . ? F45 C48 C49 116.5(3) . . ? F45 C48 C47 121.2(3) . . ? C49 C48 C47 122.3(3) . . ? F46 C49 C50 119.7(3) . . ? F46 C49 C48 119.4(3) . . ? C50 C49 C48 120.9(3) . . ? F47 C50 C49 120.8(3) . . ? F47 C50 C51 121.0(3) . . ? C49 C50 C51 118.2(3) . . ? F48 C51 C52 118.8(3) . . ? F48 C51 C50 120.1(3) . . ? C52 C51 C50 121.1(3) . . ? C51 C52 C47 121.6(3) . . ? C51 C52 N41 120.8(3) . . ? C47 C52 N41 117.6(3) . . ? C54 C53 C58 114.7(3) . . ? C54 C53 B41 117.6(3) . . ? C58 C53 B41 127.7(3) . . ? F49 C54 C55 115.1(3) . . ? F49 C54 C53 119.3(3) . . ? C55 C54 C53 125.6(3) . . ? F50 C55 C56 120.5(3) . . ? F50 C55 C54 121.0(3) . . ? C56 C55 C54 118.5(3) . . ? F51 C56 C57 120.7(3) . . ? F51 C56 C55 120.7(3) . . ? C57 C56 C55 118.5(3) . . ? F52 C57 C56 117.5(3) . . ? F52 C57 C58 119.2(3) . . ? C56 C57 C58 123.2(3) . . ? C57 C58 C53 119.2(3) . . ? C57 C58 C59 113.9(3) . . ? C53 C58 C59 126.7(3) . . ? C64 C59 C60 116.2(3) . . ? C64 C59 C58 124.8(3) . . ? C60 C59 C58 118.8(3) . . ? F53 C60 C61 118.6(3) . . ? F53 C60 C59 119.2(3) . . ? C61 C60 C59 122.3(4) . . ? F54 C61 C62 119.1(4) . . ? F54 C61 C60 120.6(4) . . ? C62 C61 C60 120.3(4) . . ? F55 C62 C61 121.1(4) . . ? F55 C62 C63 119.3(4) . . ? C61 C62 C63 119.6(4) . . ? F56 C63 C64 120.4(4) . . ? F56 C63 C62 120.3(4) . . ? C64 C63 C62 119.2(4) . . ? F57 C64 C59 119.9(3) . . ? F57 C64 C63 117.7(4) . . ? C59 C64 C63 122.4(4) . . ? C66 C65 C70 114.2(3) . . ? C66 C65 B41 115.6(3) . . ? C70 C65 B41 130.2(3) . . ? F58 C66 C67 114.2(3) . . ? F58 C66 C65 120.2(3) . . ? C67 C66 C65 125.6(3) . . ? F59 C67 C68 121.0(3) . . ? F59 C67 C66 120.6(3) . . ? C68 C67 C66 118.4(3) . . ? F60 C68 C69 121.7(3) . . ? F60 C68 C67 120.1(3) . . ? C69 C68 C67 118.3(3) . . ? F61 C69 C68 116.9(3) . . ? F61 C69 C70 119.5(3) . . ? C68 C69 C70 123.7(3) . . ? C69 C70 C65 119.8(3) . . ? C69 C70 C71 114.3(3) . . ? C65 C70 C71 125.9(3) . . ? C76 C71 C72 115.2(3) . . ? C76 C71 C70 123.4(3) . . ? C72 C71 C70 120.9(3) . . ? F62 C72 C73 117.9(3) . . ? F62 C72 C71 118.4(3) . . ? C73 C72 C71 123.6(3) . . ? F63 C73 C72 121.2(3) . . ? F63 C73 C74 119.8(4) . . ? C72 C73 C74 119.0(4) . . ? F64 C74 C75 120.3(4) . . ? F64 C74 C73 120.0(4) . . ? C75 C74 C73 119.7(4) . . ? F65 C75 C74 119.6(4) . . ? F65 C75 C76 120.7(4) . . ? C74 C75 C76 119.7(3) . . ? F66 C76 C75 118.3(3) . . ? F66 C76 C71 119.1(3) . . ? C75 C76 C71 122.6(4) . . ? C41 B41 C53 115.8(3) . . ? C41 B41 C65 111.9(3) . . ? C53 B41 C65 118.3(3) . . ? C41 B41 N41 101.2(3) . . ? C53 B41 N41 103.9(3) . . ? C65 B41 N41 102.9(3) . . ? C52 N41 B41 111.4(3) . . ? C52 N41 H41A 109.3 . . ? B41 N41 H41A 109.3 . . ? C52 N41 H41B 109.3 . . ? B41 N41 H41B 109.3 . . ? H41A N41 H41B 108.0 . . ? Cl81 C81 Cl82 111.0(2) . . ? Cl81 C81 H81A 109.4 . . ? Cl82 C81 H81A 109.4 . . ? Cl81 C81 H81B 109.4 . . ? Cl82 C81 H81B 109.4 . . ? H81A C81 H81B 108.0 . . ? Cl83 C83 Cl84 112.1(2) . . ? Cl83 C83 H83A 109.2 . . ? Cl84 C83 H83A 109.2 . . ? Cl83 C83 H83B 109.2 . . ? Cl84 C83 H83B 109.2 . . ? H83A C83 H83B 107.9 . . ? 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 H1A F9 0.92 2.17 2.826(3) 127.5 . N1 H1B F18 0.92 2.07 2.760(3) 130.6 . N41 H41B F49 0.92 2.13 2.778(4) 127.0 . N41 H41A F58 0.92 2.09 2.766(4) 129.7 . _diffrn_measured_fraction_theta_max 0.950 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.950 _refine_diff_density_max 0.674 _refine_diff_density_min -0.490 _refine_diff_density_rms 0.079 #===END data_markh11 _database_code_depnum_ccdc_archive 'CCDC 288351' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (CPh3)(F-PBB) _chemical_melting_point ? _chemical_formula_moiety 'C19 H15, C36 B F28' _chemical_formula_structural (CPh3)[FB(C6F4-C6F5-2)3] _chemical_formula_sum 'C55 H15 B F28' _chemical_formula_weight 1218.48 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' N N 0.0061 0.0033 '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 triclinic _symmetry_space_group_name_H-M P-1 _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.788(2) _cell_length_b 18.682(4) _cell_length_c 27.788(6) _cell_angle_alpha 90.21(3) _cell_angle_beta 92.34(3) _cell_angle_gamma 104.52(3) _cell_volume 4914.3(17) _cell_formula_units_Z 4 _cell_measurement_temperature 140(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prisms _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.647 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2408 _exptl_absorpt_coefficient_mu 0.170 _exptl_absorpt_correction_type 'not applied' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Rigaku R-Axis-IIc' _diffrn_measurement_method 'image-plate oscillation photos' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 19145 _diffrn_reflns_av_R_equivalents 0.2113 _diffrn_reflns_av_sigmaI/netI 0.2355 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 22.50 _reflns_number_total 11805 _reflns_number_gt 4916 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'MSC R-Axis-II control software, 1994' _computing_cell_refinement 'DENZO/CELL (Otwinowski and Minor, 1985)' _computing_data_reduction 'DENZO, SCALEPACK (Otwinowski and Minor, 1985)' _computing_structure_solution 'SHELXS (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson, 1971)' _computing_publication_material 'SHELXL (Sheldrick, 1997)' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1234P)^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 11805 _refine_ls_number_parameters 1506 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2016 _refine_ls_R_factor_gt 0.0971 _refine_ls_wR_factor_ref 0.2567 _refine_ls_wR_factor_gt 0.2163 _refine_ls_goodness_of_fit_ref 0.887 _refine_ls_restrained_S_all 0.887 _refine_ls_shift/su_max 0.031 _refine_ls_shift/su_mean 0.003 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 0.4440(9) 0.6531(5) 0.1084(3) 0.049(2) Uani 1 1 d . . . C11 C 0.5371(9) 0.7234(5) 0.0966(3) 0.048(2) Uani 1 1 d . . . C12 C 0.5098(9) 0.7630(5) 0.0546(3) 0.053(2) Uani 1 1 d . . . H12 H 0.4302 0.7438 0.0347 0.063 Uiso 1 1 calc R . . C13 C 0.6038(10) 0.8310(5) 0.0435(4) 0.062(3) Uani 1 1 d . . . H13 H 0.5862 0.8581 0.0170 0.075 Uiso 1 1 calc R . . C14 C 0.7268(10) 0.8569(5) 0.0744(4) 0.064(3) Uani 1 1 d . . . H14 H 0.7917 0.9005 0.0669 0.077 Uiso 1 1 calc R . . C15 C 0.7531(10) 0.8182(5) 0.1160(3) 0.054(2) Uani 1 1 d . . . H15 H 0.8336 0.8371 0.1356 0.064 Uiso 1 1 calc R . . C16 C 0.6590(9) 0.7521(5) 0.1278(3) 0.060(3) Uani 1 1 d . . . H16 H 0.6750 0.7269 0.1555 0.072 Uiso 1 1 calc R . . C21 C 0.4973(8) 0.5978(5) 0.1366(3) 0.042(2) Uani 1 1 d . . . C22 C 0.4106(10) 0.5555(5) 0.1710(3) 0.055(3) Uani 1 1 d . . . H22 H 0.3188 0.5598 0.1742 0.066 Uiso 1 1 calc R . . C23 C 0.4637(10) 0.5069(5) 0.2002(3) 0.056(2) Uani 1 1 d . . . H23 H 0.4106 0.4827 0.2251 0.068 Uiso 1 1 calc R . . C24 C 0.5947(10) 0.4947(5) 0.1924(3) 0.061(3) Uani 1 1 d . . . H24 H 0.6261 0.4592 0.2099 0.073 Uiso 1 1 calc R . . C25 C 0.6777(9) 0.5352(5) 0.1588(4) 0.054(3) Uani 1 1 d . . . H25 H 0.7663 0.5271 0.1543 0.065 Uiso 1 1 calc R . . C26 C 0.6349(9) 0.5880(5) 0.1311(3) 0.049(2) Uani 1 1 d . . . H26 H 0.6951 0.6164 0.1095 0.058 Uiso 1 1 calc R . . C31 C 0.2958(9) 0.6343(5) 0.0932(3) 0.051(2) Uani 1 1 d . . . C32 C 0.2232(9) 0.5626(5) 0.0792(3) 0.053(2) Uani 1 1 d . . . H32 H 0.2707 0.5253 0.0809 0.064 Uiso 1 1 calc R . . C33 C 0.0873(10) 0.5455(6) 0.0634(3) 0.065(3) Uani 1 1 d . . . H33 H 0.0418 0.4967 0.0553 0.078 Uiso 1 1 calc R . . C34 C 0.0132(10) 0.6008(6) 0.0589(3) 0.065(3) Uani 1 1 d . . . H34 H -0.0786 0.5890 0.0456 0.078 Uiso 1 1 calc R . . C35 C 0.0761(9) 0.6735(6) 0.0741(3) 0.063(3) Uani 1 1 d . . . H35 H 0.0242 0.7089 0.0743 0.075 Uiso 1 1 calc R . . C36 C 0.2189(10) 0.6914(5) 0.0890(3) 0.056(3) Uani 1 1 d . . . H36 H 0.2653 0.7404 0.0962 0.067 Uiso 1 1 calc R . . C4 C 0.0789(9) 0.2594(5) 0.3851(3) 0.056(3) Uani 1 1 d . . . C41 C -0.0297(8) 0.1942(5) 0.3995(3) 0.044(2) Uani 1 1 d . . . C42 C -0.0160(10) 0.1561(5) 0.4413(4) 0.062(3) Uani 1 1 d . . . H42 H 0.0639 0.1725 0.4616 0.075 Uiso 1 1 calc R . . C43 C -0.1211(12) 0.0924(6) 0.4539(4) 0.075(3) Uani 1 1 d . . . H43 H -0.1134 0.0681 0.4827 0.090 Uiso 1 1 calc R . . C44 C -0.2358(12) 0.0679(6) 0.4218(4) 0.071(3) Uani 1 1 d . . . H44 H -0.3031 0.0249 0.4288 0.085 Uiso 1 1 calc R . . C45 C -0.2551(10) 0.1049(6) 0.3794(4) 0.069(3) Uani 1 1 d . . . H45 H -0.3361 0.0879 0.3597 0.083 Uiso 1 1 calc R . . C46 C -0.1514(9) 0.1680(5) 0.3666(4) 0.058(3) Uani 1 1 d . . . H46 H -0.1606 0.1923 0.3379 0.069 Uiso 1 1 calc R . . C51 C 0.0442(9) 0.3196(5) 0.3582(3) 0.047(2) Uani 1 1 d . . . C52 C -0.0870(11) 0.3374(6) 0.3628(4) 0.067(3) Uani 1 1 d . . . H52 H -0.1527 0.3105 0.3834 0.080 Uiso 1 1 calc R . . C53 C -0.1176(10) 0.3941(6) 0.3368(4) 0.068(3) Uani 1 1 d . . . H53 H -0.2015 0.4074 0.3417 0.082 Uiso 1 1 calc R . . C54 C -0.0244(11) 0.4327(6) 0.3029(3) 0.063(3) Uani 1 1 d . . . H54 H -0.0481 0.4700 0.2848 0.076 Uiso 1 1 calc R . . C55 C 0.1022(11) 0.4149(5) 0.2965(4) 0.062(3) Uani 1 1 d . . . H55 H 0.1630 0.4389 0.2735 0.074 Uiso 1 1 calc R . . C56 C 0.1383(9) 0.3602(6) 0.3252(3) 0.061(3) Uani 1 1 d . . . H56 H 0.2262 0.3505 0.3223 0.073 Uiso 1 1 calc R . . C61 C 0.2268(10) 0.2583(6) 0.3982(3) 0.064(3) Uani 1 1 d . . . C62 C 0.2687(10) 0.1902(7) 0.3971(3) 0.066(3) Uani 1 1 d . . . H62 H 0.2030 0.1454 0.3908 0.080 Uiso 1 1 calc R . . C63 C 0.4089(12) 0.1933(7) 0.4058(4) 0.083(3) Uani 1 1 d . . . H63 H 0.4383 0.1499 0.4028 0.100 Uiso 1 1 calc R . . C64 C 0.5060(13) 0.2558(10) 0.4183(4) 0.096(4) Uani 1 1 d . . . H64 H 0.5987 0.2545 0.4259 0.115 Uiso 1 1 calc R . . C65 C 0.4669(12) 0.3239(9) 0.4200(4) 0.095(5) Uani 1 1 d . . . H65 H 0.5353 0.3674 0.4271 0.115 Uiso 1 1 calc R . . C66 C 0.3267(10) 0.3261(6) 0.4109(3) 0.068(3) Uani 1 1 d . . . H66 H 0.2994 0.3702 0.4131 0.081 Uiso 1 1 calc R . . F7 F 0.3420(5) 0.7713(3) 0.35688(17) 0.0562(14) Uani 1 1 d . . . B7 B 0.2715(10) 0.6938(6) 0.3446(4) 0.050(3) Uani 1 1 d . . . C71 C 0.1674(9) 0.6974(5) 0.2962(3) 0.051(2) Uani 1 1 d . . . C72 C 0.1471(8) 0.6426(5) 0.2600(3) 0.045(2) Uani 1 1 d . . . F72 F 0.2028(5) 0.5835(3) 0.26359(17) 0.0544(13) Uani 1 1 d . . . C73 C 0.0678(9) 0.6466(5) 0.2165(3) 0.043(2) Uani 1 1 d . . . F73 F 0.0548(5) 0.5916(3) 0.18271(17) 0.0591(14) Uani 1 1 d . . . C74 C 0.0048(9) 0.7015(5) 0.2085(3) 0.048(2) Uani 1 1 d . . . F74 F -0.0751(5) 0.7057(3) 0.16753(19) 0.0665(15) Uani 1 1 d . . . C75 C 0.0160(10) 0.7576(5) 0.2446(3) 0.051(3) Uani 1 1 d . . . F75 F -0.0531(5) 0.8106(3) 0.23625(19) 0.0623(14) Uani 1 1 d . . . C76 C 0.0975(9) 0.7538(5) 0.2862(3) 0.045(2) Uani 1 1 d . . . C77 C 0.1044(9) 0.8172(5) 0.3223(3) 0.052(2) Uani 1 1 d . . . C78 C 0.2070(9) 0.8848(5) 0.3203(3) 0.056(3) Uani 1 1 d . . . F78 F 0.3036(5) 0.8919(3) 0.2856(2) 0.0683(16) Uani 1 1 d . . . C79 C 0.2161(10) 0.9411(5) 0.3521(3) 0.057(3) Uani 1 1 d . . . F79 F 0.3193(6) 1.0046(3) 0.3489(2) 0.0748(16) Uani 1 1 d . . . C7A C 0.1154(11) 0.9328(6) 0.3865(4) 0.062(3) Uani 1 1 d . . . F7A F 0.1245(6) 0.9901(3) 0.4186(2) 0.0802(17) Uani 1 1 d . . . C7B C 0.0128(10) 0.8680(6) 0.3904(4) 0.061(3) Uani 1 1 d . . . F7B F -0.0812(6) 0.8624(3) 0.4247(2) 0.0846(19) Uani 1 1 d . . . C7C C 0.0097(9) 0.8126(5) 0.3573(3) 0.057(3) Uani 1 1 d . . . F7C F -0.0948(5) 0.7493(3) 0.3619(2) 0.0728(17) Uani 1 1 d . . . C81 C 0.3938(8) 0.6517(5) 0.3349(3) 0.045(2) Uani 1 1 d . . . C82 C 0.3973(10) 0.5809(5) 0.3515(3) 0.055(3) Uani 1 1 d . . . F82 F 0.2896(5) 0.5415(3) 0.37860(19) 0.0667(15) Uani 1 1 d . . . C83 C 0.4977(11) 0.5449(5) 0.3419(3) 0.056(3) Uani 1 1 d . . . F83 F 0.4929(6) 0.4754(3) 0.3590(2) 0.0795(17) Uani 1 1 d . . . C84 C 0.6071(9) 0.5780(6) 0.3124(4) 0.061(3) Uani 1 1 d . . . F84 F 0.7067(5) 0.5415(3) 0.3009(2) 0.0763(16) Uani 1 1 d . . . C85 C 0.6111(9) 0.6479(6) 0.2952(4) 0.058(3) Uani 1 1 d . . . F85 F 0.7170(5) 0.6778(3) 0.2648(2) 0.0731(17) Uani 1 1 d . . . C86 C 0.5098(9) 0.6843(5) 0.3048(3) 0.057(3) Uani 1 1 d . . . C87 C 0.5255(9) 0.7604(5) 0.2827(4) 0.051(3) Uani 1 1 d . . . C88 C 0.4786(9) 0.7690(5) 0.2364(4) 0.054(3) Uani 1 1 d . . . F88 F 0.4124(5) 0.7086(3) 0.20946(18) 0.0602(14) Uani 1 1 d . . . C89 C 0.4934(10) 0.8369(6) 0.2141(4) 0.055(3) Uani 1 1 d . . . F89 F 0.4429(6) 0.8448(3) 0.1685(2) 0.0696(15) Uani 1 1 d . . . C8A C 0.5639(11) 0.9013(6) 0.2399(5) 0.075(3) Uani 1 1 d . . . F8A F 0.5755(6) 0.9690(3) 0.2197(2) 0.0859(19) Uani 1 1 d . . . C8B C 0.6113(10) 0.8933(6) 0.2870(5) 0.068(3) Uani 1 1 d . . . F8B F 0.6763(6) 0.9551(3) 0.3134(2) 0.088(2) Uani 1 1 d . . . C8C C 0.5949(10) 0.8255(6) 0.3075(4) 0.060(3) Uani 1 1 d . . . F8C F 0.6466(5) 0.8202(3) 0.3531(2) 0.0752(17) Uani 1 1 d . . . C94 C -0.0077(15) 0.6352(13) 0.4684(5) 0.034(8) Uiso 0.37(3) 1 d PG . . C95 C 0.1263(16) 0.6823(13) 0.4754(4) 0.043(8) Uiso 0.37(3) 1 d PG . . C96 C 0.2151(13) 0.6992(11) 0.4371(5) 0.025(7) Uiso 0.37(3) 1 d PG . . C91 C 0.1699(14) 0.6689(11) 0.3917(4) 0.009(7) Uiso 0.37(3) 1 d PG . . C92 C 0.0359(16) 0.6218(12) 0.3846(4) 0.021(7) Uiso 0.37(3) 1 d PG . . C93 C -0.0529(13) 0.6049(12) 0.4230(6) 0.054(8) Uiso 0.37(3) 1 d PG . . C94X C 0.0171(12) 0.5983(10) 0.4736(4) 0.074(6) Uiso 0.63(3) 1 d PG . . C95X C 0.1476(12) 0.6488(10) 0.4808(4) 0.055(5) Uiso 0.63(3) 1 d PG . . C96X C 0.2273(10) 0.6763(8) 0.4416(5) 0.050(5) Uiso 0.63(3) 1 d PG . . C91X C 0.1767(14) 0.6533(9) 0.3952(4) 0.083(10) Uiso 0.63(3) 1 d PG . . C92X C 0.0462(14) 0.6029(10) 0.3879(3) 0.067(7) Uiso 0.63(3) 1 d PG . . C93X C -0.0335(11) 0.5754(9) 0.4271(5) 0.061(5) Uiso 0.63(3) 1 d PG . . F92 F -0.0101(5) 0.5839(3) 0.34395(18) 0.0789(18) Uani 1 1 d . . . F93 F -0.182(3) 0.5577(16) 0.4179(10) 0.073(9) Uiso 0.37(3) 1 d P . . F94 F -0.085(4) 0.615(2) 0.5068(15) 0.119(14) Uani 0.37(3) 1 d P . . F95 F 0.157(4) 0.703(3) 0.5228(18) 0.109(16) Uani 0.37(3) 1 d P . . F93X F -0.1619(15) 0.5275(10) 0.4194(5) 0.078(5) Uani 0.63(3) 1 d P . . F94X F -0.071(3) 0.5760(14) 0.5123(6) 0.120(10) Uani 0.63(3) 1 d P . . F95X F 0.194(2) 0.6746(16) 0.5252(10) 0.107(9) Uani 0.63(3) 1 d P . . C97 C 0.3625(10) 0.7388(6) 0.4517(3) 0.058(3) Uani 1 1 d . . . C98 C 0.3722(11) 0.8097(7) 0.4606(3) 0.067(3) Uani 1 1 d . . . F98 F 0.2521(6) 0.8394(3) 0.4572(2) 0.0874(18) Uani 1 1 d . . . C99 C 0.4969(11) 0.8636(6) 0.4721(4) 0.065(3) Uani 1 1 d . . . F99 F 0.5010(6) 0.9361(3) 0.4800(2) 0.0809(18) Uani 1 1 d . . . C9A C 0.6173(11) 0.8405(6) 0.4762(3) 0.062(3) Uani 1 1 d . . . F9A F 0.7420(6) 0.8884(3) 0.4896(2) 0.0775(18) Uani 1 1 d . . . C9B C 0.6148(10) 0.7655(6) 0.4691(3) 0.061(3) Uani 1 1 d . . . F9B F 0.7323(5) 0.7414(3) 0.47413(18) 0.0678(15) Uani 1 1 d . . . C9C C 0.4887(10) 0.7156(6) 0.4564(3) 0.054(2) Uani 1 1 d . . . F9C F 0.4852(5) 0.6444(3) 0.45180(19) 0.0702(16) Uani 1 1 d . . . F10 F 0.1560(4) 0.1594(2) 0.13185(16) 0.0497(13) Uani 1 1 d . . . B10 B 0.2273(10) 0.2335(6) 0.1494(4) 0.048(3) Uani 1 1 d . . . C101 C 0.1038(8) 0.2714(5) 0.1660(3) 0.046(2) Uani 1 1 d . . . C102 C 0.0928(9) 0.3461(5) 0.1562(3) 0.047(2) Uani 1 1 d . . . F102 F 0.2036(5) 0.3926(3) 0.13348(18) 0.0631(14) Uani 1 1 d . . . C103 C -0.0126(10) 0.3763(5) 0.1703(3) 0.053(2) Uani 1 1 d . . . F103 F -0.0102(6) 0.4469(3) 0.1591(2) 0.0769(17) Uani 1 1 d . . . C104 C -0.1206(9) 0.3346(6) 0.1963(3) 0.058(3) Uani 1 1 d . . . F104 F -0.2248(5) 0.3657(3) 0.2102(2) 0.0750(16) Uani 1 1 d . . . C105 C -0.1161(9) 0.2643(6) 0.2071(3) 0.057(3) Uani 1 1 d . . . F105 F -0.2227(5) 0.2241(3) 0.2355(2) 0.0758(17) Uani 1 1 d . . . C106 C -0.0112(9) 0.2311(5) 0.1937(3) 0.054(3) Uani 1 1 d . . . C107 C -0.0194(9) 0.1539(5) 0.2109(4) 0.052(3) Uani 1 1 d . . . C108 C 0.0277(9) 0.1414(5) 0.2561(3) 0.046(2) Uani 1 1 d . . . F108 F 0.0933(5) 0.1992(3) 0.28517(17) 0.0594(14) Uani 1 1 d . . . C109 C 0.0067(9) 0.0718(5) 0.2758(4) 0.054(3) Uani 1 1 d . . . F109 F 0.0563(6) 0.0617(3) 0.3223(2) 0.0752(16) Uani 1 1 d . . . C10A C -0.0636(10) 0.0126(5) 0.2473(5) 0.065(3) Uani 1 1 d . . . F10A F -0.0751(6) -0.0583(3) 0.2668(2) 0.090(2) Uani 1 1 d . . . C10B C -0.1054(10) 0.0215(7) 0.2027(5) 0.068(3) Uani 1 1 d . . . F10B F -0.1736(6) -0.0389(3) 0.1743(2) 0.097(2) Uani 1 1 d . . . C10C C -0.0883(9) 0.0912(6) 0.1838(3) 0.052(3) Uani 1 1 d . . . F10C F -0.1454(5) 0.0995(3) 0.1386(2) 0.0724(16) Uani 1 1 d . . . C111 C 0.3301(8) 0.2229(5) 0.1946(3) 0.044(2) Uani 1 1 d . . . C112 C 0.3785(9) 0.2800(5) 0.2311(3) 0.047(2) Uani 1 1 d . . . F112 F 0.3355(5) 0.3448(3) 0.22348(18) 0.0613(14) Uani 1 1 d . . . C113 C 0.4633(9) 0.2760(6) 0.2714(4) 0.053(2) Uani 1 1 d . . . F113 F 0.5021(5) 0.3362(3) 0.30125(18) 0.0673(15) Uani 1 1 d . . . C114 C 0.5079(9) 0.2168(6) 0.2790(3) 0.048(2) Uani 1 1 d . . . F114 F 0.5975(5) 0.2109(3) 0.31850(18) 0.0702(15) Uani 1 1 d . . . C115 C 0.4703(9) 0.1572(6) 0.2478(4) 0.056(3) Uani 1 1 d . . . F115 F 0.5222(5) 0.0966(3) 0.25625(19) 0.0671(15) Uani 1 1 d . . . C116 C 0.3835(9) 0.1592(5) 0.2062(3) 0.047(2) Uani 1 1 d . . . C117 C 0.3523(8) 0.0908(5) 0.1737(3) 0.045(2) Uani 1 1 d . . . C118 C 0.2753(9) 0.0228(5) 0.1892(3) 0.054(3) Uani 1 1 d . . . F118 F 0.2351(5) 0.0166(3) 0.23617(19) 0.0638(15) Uani 1 1 d . . . C119 C 0.2395(10) -0.0398(5) 0.1613(4) 0.063(3) Uani 1 1 d . . . F119 F 0.1668(6) -0.1046(3) 0.1785(2) 0.0819(18) Uani 1 1 d . . . C11A C 0.2803(10) -0.0357(5) 0.1136(4) 0.062(3) Uani 1 1 d . . . F11A F 0.2478(6) -0.0972(3) 0.0853(2) 0.0852(19) Uani 1 1 d . . . C11B C 0.3566(10) 0.0317(6) 0.0963(3) 0.059(3) Uani 1 1 d . . . F11B F 0.3986(6) 0.0349(3) 0.04992(19) 0.0716(16) Uani 1 1 d . . . C11C C 0.3917(9) 0.0937(5) 0.1262(3) 0.051(2) Uani 1 1 d . . . F11C F 0.4670(5) 0.1572(3) 0.10688(18) 0.0653(15) Uani 1 1 d . . . C121 C 0.3106(8) 0.2782(5) 0.1026(3) 0.043(2) Uani 1 1 d . . . C122 C 0.4472(10) 0.3234(5) 0.1051(3) 0.057(3) Uani 1 1 d . . . F122 F 0.5301(5) 0.3265(3) 0.14710(18) 0.0663(15) Uani 1 1 d . . . C123 C 0.5064(9) 0.3665(5) 0.0661(4) 0.052(3) Uani 1 1 d . . . F123 F 0.6443(5) 0.4084(3) 0.07326(19) 0.0735(17) Uani 1 1 d . . . C124 C 0.4352(11) 0.3670(5) 0.0239(3) 0.060(3) Uani 1 1 d . . . F124 F 0.4928(6) 0.4095(3) -0.01361(19) 0.0738(17) Uani 1 1 d . . . C125 C 0.2988(9) 0.3204(5) 0.0195(3) 0.054(3) Uani 1 1 d . . . F125 F 0.2287(5) 0.3211(3) -0.02549(17) 0.0585(13) Uani 1 1 d . . . C126 C 0.2377(9) 0.2779(5) 0.0571(3) 0.052(3) Uani 1 1 d . . . C127 C 0.0839(9) 0.2336(5) 0.0470(3) 0.053(3) Uani 1 1 d . . . C128 C -0.0246(10) 0.2667(6) 0.0464(3) 0.053(3) Uani 1 1 d . . . F128 F -0.0017(5) 0.3408(3) 0.05382(18) 0.0633(14) Uani 1 1 d . . . C129 C -0.1680(10) 0.2271(7) 0.0376(4) 0.066(3) Uani 1 1 d . . . F129 F -0.2706(5) 0.2618(3) 0.0396(2) 0.0806(18) Uani 1 1 d . . . C12A C -0.1914(10) 0.1520(6) 0.0292(3) 0.062(3) Uani 1 1 d . . . F12A F -0.3270(6) 0.1132(4) 0.0215(2) 0.094(2) Uani 1 1 d . . . C12B C -0.0851(11) 0.1176(6) 0.0281(4) 0.065(3) Uani 1 1 d . . . F12B F -0.1120(5) 0.0435(3) 0.0195(2) 0.0775(18) Uani 1 1 d . . . C12C C 0.0574(10) 0.1572(6) 0.0372(3) 0.059(3) Uani 1 1 d . . . F12C F 0.1571(5) 0.1217(3) 0.03547(18) 0.0629(15) Uani 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 0.051(6) 0.050(6) 0.045(5) -0.006(5) 0.013(4) 0.008(5) C11 0.055(6) 0.050(6) 0.038(5) 0.002(5) -0.017(5) 0.014(5) C12 0.034(5) 0.064(7) 0.057(6) 0.001(5) 0.002(4) 0.008(5) C13 0.073(7) 0.051(6) 0.067(7) 0.001(5) 0.019(6) 0.020(6) C14 0.049(6) 0.054(6) 0.081(8) -0.006(6) 0.003(6) -0.002(5) C15 0.058(6) 0.054(6) 0.048(6) 0.005(5) -0.008(5) 0.014(5) C16 0.057(6) 0.052(6) 0.065(6) -0.009(5) 0.014(5) 0.000(5) C21 0.029(5) 0.046(6) 0.049(5) -0.003(5) -0.007(4) 0.008(4) C22 0.052(6) 0.048(6) 0.053(6) -0.006(5) -0.010(5) -0.007(5) C23 0.059(7) 0.046(6) 0.061(6) 0.002(5) -0.001(5) 0.007(5) C24 0.066(7) 0.056(6) 0.056(6) 0.004(5) -0.015(5) 0.012(5) C25 0.042(5) 0.054(6) 0.070(7) -0.014(6) 0.005(5) 0.017(5) C26 0.046(6) 0.042(6) 0.057(6) -0.003(5) 0.005(4) 0.010(5) C31 0.034(5) 0.059(7) 0.063(6) 0.001(5) 0.009(4) 0.014(5) C32 0.041(6) 0.066(7) 0.056(6) 0.007(5) 0.001(5) 0.021(5) C33 0.049(7) 0.069(7) 0.069(7) -0.006(6) 0.004(5) 0.001(6) C34 0.037(6) 0.090(9) 0.063(7) 0.009(6) -0.012(5) 0.010(6) C35 0.035(6) 0.080(8) 0.075(7) -0.011(6) 0.006(5) 0.015(5) C36 0.056(7) 0.055(6) 0.052(6) 0.010(5) 0.003(5) 0.002(5) C4 0.047(6) 0.066(7) 0.050(6) -0.016(5) 0.007(5) 0.007(5) C41 0.035(5) 0.043(6) 0.051(6) -0.003(5) 0.000(4) 0.005(4) C42 0.052(6) 0.065(7) 0.073(7) 0.013(6) 0.011(5) 0.017(5) C43 0.092(9) 0.079(8) 0.056(7) 0.014(6) 0.012(7) 0.023(7) C44 0.077(8) 0.075(8) 0.066(7) 0.011(6) 0.008(6) 0.028(6) C45 0.039(6) 0.073(7) 0.087(8) -0.009(7) -0.006(5) 0.001(5) C46 0.046(6) 0.051(6) 0.076(7) -0.001(5) 0.014(5) 0.009(5) C51 0.048(6) 0.041(6) 0.049(6) -0.004(5) -0.003(5) 0.007(5) C52 0.067(7) 0.058(7) 0.074(7) -0.007(6) 0.030(6) 0.009(6) C53 0.053(6) 0.067(8) 0.085(8) -0.015(7) 0.007(6) 0.014(6) C54 0.070(7) 0.072(7) 0.042(6) -0.014(5) -0.012(5) 0.011(6) C55 0.073(8) 0.050(6) 0.062(7) 0.009(5) 0.011(5) 0.013(6) C56 0.039(5) 0.079(8) 0.048(6) -0.020(6) -0.005(5) -0.015(5) C61 0.048(6) 0.088(8) 0.045(6) 0.010(5) -0.002(5) -0.001(6) C62 0.054(7) 0.091(9) 0.052(6) 0.006(6) 0.006(5) 0.014(6) C63 0.044(7) 0.116(10) 0.094(9) 0.008(7) 0.000(6) 0.027(7) C64 0.046(8) 0.171(15) 0.066(8) 0.007(9) 0.005(6) 0.018(10) C65 0.043(8) 0.155(14) 0.059(7) 0.012(8) -0.002(5) -0.028(8) C66 0.047(7) 0.090(8) 0.058(6) -0.001(6) 0.001(5) 0.001(6) F7 0.048(3) 0.053(3) 0.059(3) -0.011(3) 0.005(2) -0.004(2) B7 0.038(6) 0.058(8) 0.053(7) 0.001(6) 0.008(5) 0.008(5) C71 0.045(5) 0.051(6) 0.053(6) -0.008(5) 0.012(5) 0.005(5) C72 0.035(5) 0.050(6) 0.051(6) 0.002(5) 0.006(4) 0.010(5) F72 0.050(3) 0.045(3) 0.068(3) -0.008(3) 0.001(2) 0.012(3) C73 0.049(5) 0.038(5) 0.044(6) 0.010(5) -0.001(5) 0.017(5) F73 0.055(3) 0.060(3) 0.061(3) -0.020(3) -0.008(3) 0.016(3) C74 0.036(5) 0.062(7) 0.040(6) 0.013(5) -0.009(4) 0.003(5) F74 0.056(3) 0.072(4) 0.071(4) -0.009(3) -0.003(3) 0.016(3) C75 0.057(6) 0.045(6) 0.041(6) 0.005(5) 0.013(5) -0.007(5) F75 0.050(3) 0.056(3) 0.086(4) -0.014(3) 0.000(3) 0.024(3) C76 0.045(5) 0.048(6) 0.041(6) 0.002(4) 0.006(4) 0.008(5) C77 0.048(6) 0.049(6) 0.056(6) -0.012(5) 0.010(5) 0.005(5) C78 0.044(6) 0.065(7) 0.056(6) -0.017(5) 0.001(5) 0.007(5) F78 0.057(3) 0.064(4) 0.081(4) -0.006(3) 0.023(3) 0.009(3) C79 0.062(7) 0.050(7) 0.052(6) -0.010(5) -0.017(5) 0.005(5) F79 0.075(4) 0.055(4) 0.088(4) -0.013(3) 0.003(3) 0.005(3) C7A 0.065(7) 0.064(7) 0.065(7) -0.018(6) 0.007(6) 0.030(6) F7A 0.095(4) 0.076(4) 0.071(4) -0.025(3) -0.004(3) 0.025(3) C7B 0.052(6) 0.072(7) 0.064(7) -0.015(6) 0.016(5) 0.021(6) F7B 0.087(4) 0.094(4) 0.073(4) -0.005(3) 0.034(3) 0.019(3) C7C 0.046(6) 0.061(7) 0.067(7) -0.019(6) 0.011(5) 0.014(5) F7C 0.063(3) 0.063(4) 0.088(4) -0.012(3) 0.029(3) 0.002(3) C81 0.036(5) 0.051(6) 0.041(5) -0.004(5) -0.001(4) -0.002(4) C82 0.051(6) 0.048(6) 0.063(7) -0.003(5) -0.002(5) 0.005(5) F82 0.062(3) 0.059(3) 0.074(4) 0.004(3) 0.012(3) 0.005(3) C83 0.078(8) 0.044(7) 0.050(6) -0.001(5) -0.009(5) 0.025(6) F83 0.085(4) 0.062(4) 0.094(4) -0.008(3) -0.006(3) 0.026(3) C84 0.040(6) 0.072(8) 0.072(7) -0.014(6) -0.016(5) 0.019(6) F84 0.061(4) 0.080(4) 0.096(4) -0.008(3) 0.000(3) 0.035(3) C85 0.035(6) 0.056(7) 0.084(8) -0.007(6) -0.004(5) 0.018(5) F85 0.051(3) 0.077(4) 0.088(4) -0.008(3) 0.023(3) 0.009(3) C86 0.046(6) 0.049(6) 0.070(7) -0.011(5) 0.004(5) -0.001(5) C87 0.032(5) 0.056(7) 0.057(7) -0.005(5) 0.006(5) -0.005(5) C88 0.051(6) 0.047(7) 0.058(7) -0.004(6) 0.019(5) -0.002(5) F88 0.055(3) 0.054(3) 0.067(3) -0.010(3) 0.005(3) 0.004(3) C89 0.055(6) 0.058(7) 0.051(7) -0.001(6) 0.014(5) 0.013(5) F89 0.072(4) 0.070(4) 0.068(4) 0.011(3) 0.016(3) 0.019(3) C8A 0.066(7) 0.061(8) 0.092(10) -0.001(7) 0.031(7) 0.001(6) F8A 0.079(4) 0.048(4) 0.132(5) 0.005(4) 0.034(4) 0.013(3) C8B 0.049(6) 0.051(8) 0.094(10) -0.019(7) 0.011(6) -0.007(5) F8B 0.079(4) 0.056(4) 0.114(5) -0.026(4) 0.020(4) -0.010(3) C8C 0.045(6) 0.067(8) 0.059(7) -0.013(6) -0.001(5) -0.003(5) F8C 0.054(3) 0.079(4) 0.081(4) -0.031(3) -0.004(3) -0.004(3) F92 0.065(4) 0.089(4) 0.062(3) -0.016(3) 0.007(3) -0.019(3) F94 0.063(14) 0.15(3) 0.14(3) 0.04(2) 0.048(14) 0.01(2) F95 0.052(17) 0.22(4) 0.055(16) -0.06(2) 0.006(12) 0.030(16) F93X 0.053(7) 0.067(10) 0.091(8) 0.000(7) 0.007(5) -0.027(7) F94X 0.108(14) 0.16(2) 0.040(7) 0.012(10) 0.026(7) -0.065(14) F95X 0.055(12) 0.17(2) 0.059(8) -0.023(12) 0.014(9) -0.034(12) C97 0.054(7) 0.073(8) 0.042(6) -0.011(5) 0.000(5) 0.006(6) C98 0.054(7) 0.110(10) 0.044(6) -0.006(6) -0.002(5) 0.036(7) F98 0.068(4) 0.103(5) 0.091(5) -0.013(4) -0.005(3) 0.022(4) C99 0.050(7) 0.064(8) 0.076(8) -0.008(6) 0.013(5) 0.003(6) F99 0.082(4) 0.065(4) 0.094(4) -0.014(3) 0.010(3) 0.015(3) C9A 0.061(7) 0.068(8) 0.048(6) -0.010(5) 0.011(5) -0.002(6) F9A 0.063(4) 0.077(4) 0.079(4) -0.023(3) 0.014(3) -0.010(3) C9B 0.050(7) 0.081(8) 0.053(6) -0.001(6) 0.007(5) 0.016(6) F9B 0.055(4) 0.076(4) 0.070(4) -0.013(3) -0.011(3) 0.014(3) C9C 0.051(7) 0.052(7) 0.056(6) 0.003(5) -0.003(5) 0.010(5) F9C 0.065(4) 0.064(4) 0.074(4) -0.008(3) 0.001(3) 0.003(3) F10 0.039(3) 0.049(3) 0.055(3) -0.008(2) 0.000(2) -0.001(2) B10 0.039(6) 0.047(7) 0.052(7) 0.004(5) 0.008(5) -0.003(5) C101 0.038(5) 0.055(6) 0.042(5) -0.008(5) 0.002(4) 0.005(4) C102 0.045(6) 0.047(6) 0.048(6) -0.008(5) -0.006(4) 0.012(5) F102 0.057(3) 0.054(3) 0.072(4) 0.001(3) 0.004(3) 0.004(3) C103 0.064(7) 0.045(6) 0.054(6) 0.004(5) -0.005(5) 0.023(5) F103 0.082(4) 0.062(4) 0.091(4) -0.008(3) 0.006(3) 0.025(3) C104 0.047(6) 0.076(8) 0.056(6) -0.015(6) 0.008(5) 0.024(6) F104 0.060(4) 0.084(4) 0.089(4) -0.013(3) -0.001(3) 0.035(3) C105 0.044(6) 0.057(7) 0.069(7) 0.000(5) 0.002(5) 0.013(5) F105 0.043(3) 0.093(4) 0.090(4) -0.005(3) 0.025(3) 0.010(3) C106 0.047(6) 0.062(7) 0.048(6) -0.018(5) 0.006(5) 0.004(5) C107 0.040(5) 0.049(7) 0.060(7) -0.012(5) 0.002(5) -0.004(5) C108 0.046(5) 0.045(6) 0.041(6) -0.006(5) 0.008(5) 0.000(5) F108 0.054(3) 0.056(3) 0.062(3) -0.016(3) -0.006(3) 0.005(3) C109 0.045(6) 0.042(7) 0.080(8) -0.001(6) 0.015(5) 0.017(5) F109 0.075(4) 0.070(4) 0.083(4) 0.020(3) 0.010(3) 0.020(3) C10A 0.054(6) 0.035(7) 0.104(10) -0.002(7) 0.027(7) 0.003(5) F10A 0.091(4) 0.045(4) 0.134(5) -0.005(4) 0.041(4) 0.012(3) C10B 0.052(6) 0.068(9) 0.079(9) -0.030(8) 0.020(6) 0.004(6) F10B 0.082(4) 0.070(4) 0.122(5) -0.047(4) 0.024(4) -0.017(3) C10C 0.051(6) 0.059(7) 0.047(6) -0.006(6) 0.013(5) 0.013(5) F10C 0.058(3) 0.083(4) 0.064(4) -0.012(3) -0.008(3) -0.005(3) C111 0.039(5) 0.044(6) 0.047(6) -0.003(5) 0.013(4) 0.004(4) C112 0.038(5) 0.057(7) 0.051(6) 0.002(5) 0.011(5) 0.017(5) F112 0.057(3) 0.047(3) 0.077(4) -0.008(3) -0.010(3) 0.009(3) C113 0.033(5) 0.054(7) 0.072(7) 0.013(6) -0.004(5) 0.009(5) F113 0.058(3) 0.074(4) 0.063(3) -0.027(3) -0.013(3) 0.006(3) C114 0.041(5) 0.070(7) 0.035(5) -0.007(5) 0.002(4) 0.018(5) F114 0.056(3) 0.104(4) 0.052(3) -0.002(3) -0.006(3) 0.024(3) C115 0.040(6) 0.059(7) 0.070(7) 0.021(6) 0.010(5) 0.015(5) F115 0.063(3) 0.068(4) 0.076(4) 0.001(3) 0.002(3) 0.028(3) C116 0.036(5) 0.043(6) 0.057(6) 0.000(5) 0.013(5) 0.002(4) C117 0.039(5) 0.039(6) 0.060(6) -0.003(5) 0.007(4) 0.013(4) C118 0.051(6) 0.050(7) 0.061(7) 0.005(5) 0.010(5) 0.014(5) F118 0.056(3) 0.068(4) 0.068(4) 0.004(3) 0.023(3) 0.013(3) C119 0.057(6) 0.042(7) 0.082(8) 0.000(6) 0.012(6) -0.003(5) F119 0.086(4) 0.056(4) 0.096(4) -0.003(3) 0.017(3) 0.000(3) C11A 0.061(7) 0.041(6) 0.084(8) 0.002(6) 0.005(6) 0.013(5) F11A 0.098(5) 0.059(4) 0.087(4) -0.017(3) 0.017(3) -0.004(3) C11B 0.053(6) 0.065(7) 0.056(7) -0.003(6) 0.015(5) 0.005(5) F11B 0.087(4) 0.062(4) 0.063(4) -0.014(3) 0.012(3) 0.011(3) C11C 0.047(6) 0.043(6) 0.060(7) 0.007(5) 0.006(5) 0.006(5) F11C 0.072(4) 0.057(4) 0.066(3) -0.001(3) 0.016(3) 0.011(3) C121 0.032(5) 0.060(6) 0.031(5) -0.014(4) 0.003(4) 0.000(4) C122 0.064(7) 0.058(6) 0.047(6) -0.007(5) 0.013(6) 0.012(5) F122 0.052(3) 0.079(4) 0.055(3) 0.008(3) 0.000(3) -0.007(3) C123 0.041(6) 0.052(6) 0.057(7) -0.011(5) 0.006(5) 0.000(5) F123 0.054(3) 0.076(4) 0.072(4) -0.014(3) 0.015(3) -0.019(3) C124 0.071(7) 0.060(7) 0.040(6) -0.003(5) 0.014(6) -0.001(6) F124 0.075(4) 0.072(4) 0.066(4) 0.000(3) 0.028(3) -0.003(3) C125 0.044(6) 0.071(7) 0.046(6) 0.005(5) 0.005(5) 0.011(5) F125 0.051(3) 0.080(4) 0.046(3) 0.008(3) 0.002(3) 0.020(3) C126 0.041(5) 0.049(6) 0.065(7) -0.005(5) 0.008(5) 0.007(5) C127 0.042(6) 0.065(7) 0.045(6) -0.009(5) 0.006(4) -0.002(5) C128 0.055(7) 0.068(7) 0.049(6) 0.001(5) 0.002(5) 0.038(6) F128 0.055(3) 0.073(4) 0.065(3) -0.003(3) -0.006(3) 0.025(3) C129 0.037(6) 0.091(9) 0.067(7) -0.007(6) 0.003(5) 0.012(6) F129 0.045(3) 0.123(5) 0.083(4) -0.028(4) -0.015(3) 0.040(3) C12A 0.040(6) 0.078(8) 0.061(7) -0.004(6) -0.004(5) 0.003(6) F12A 0.041(3) 0.125(5) 0.099(5) -0.030(4) -0.002(3) -0.011(3) C12B 0.060(7) 0.065(8) 0.064(7) -0.007(6) -0.001(5) 0.006(6) F12B 0.060(4) 0.067(4) 0.094(4) -0.019(3) 0.005(3) -0.004(3) C12C 0.040(6) 0.065(7) 0.062(7) -0.010(5) 0.009(5) -0.006(5) F12C 0.043(3) 0.075(4) 0.070(4) -0.016(3) 0.006(3) 0.012(3) _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 C11 1.445(11) . ? C1 C31 1.449(12) . ? C1 C21 1.484(12) . ? C11 C12 1.434(12) . ? C11 C16 1.434(12) . ? C12 C13 1.413(12) . ? C12 H12 0.9300 . ? C13 C14 1.427(13) . ? C13 H13 0.9300 . ? C14 C15 1.414(13) . ? C14 H14 0.9300 . ? C15 C16 1.393(11) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C21 C22 1.412(11) . ? C21 C26 1.417(11) . ? C22 C23 1.401(13) . ? C22 H22 0.9300 . ? C23 C24 1.383(13) . ? C23 H23 0.9300 . ? C24 C25 1.363(12) . ? C24 H24 0.9300 . ? C25 C26 1.390(13) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C31 C32 1.394(12) . ? C31 C36 1.455(13) . ? C32 C33 1.343(12) . ? C32 H32 0.9300 . ? C33 C34 1.407(14) . ? C33 H33 0.9300 . ? C34 C35 1.398(13) . ? C34 H34 0.9300 . ? C35 C36 1.399(12) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C4 C51 1.453(13) . ? C4 C41 1.471(12) . ? C4 C61 1.484(13) . ? C41 C42 1.385(13) . ? C41 C46 1.452(12) . ? C42 C43 1.419(13) . ? C42 H42 0.9300 . ? C43 C44 1.388(14) . ? C43 H43 0.9300 . ? C44 C45 1.398(15) . ? C44 H44 0.9300 . ? C45 C46 1.407(12) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C51 C56 1.411(12) . ? C51 C52 1.416(13) . ? C52 C53 1.370(14) . ? C52 H52 0.9300 . ? C53 C54 1.411(13) . ? C53 H53 0.9300 . ? C54 C55 1.379(13) . ? C54 H54 0.9300 . ? C55 C56 1.402(14) . ? C55 H55 0.9300 . ? C56 H56 0.9300 . ? C61 C66 1.426(13) . ? C61 C62 1.431(14) . ? C62 C63 1.370(14) . ? C62 H62 0.9300 . ? C63 C64 1.343(15) . ? C63 H63 0.9300 . ? C64 C65 1.418(18) . ? C64 H64 0.9300 . ? C65 C66 1.396(16) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? F7 B7 1.472(11) . ? B7 C81 1.619(14) . ? B7 C71 1.667(15) . ? B7 C91 1.671(14) . ? B7 C91X 1.780(13) . ? C71 C72 1.403(11) . ? C71 C76 1.416(13) . ? C72 F72 1.350(10) . ? C72 C73 1.423(12) . ? C73 C74 1.337(12) . ? C73 F73 1.368(9) . ? C74 F74 1.368(10) . ? C74 C75 1.430(12) . ? C75 F75 1.349(11) . ? C75 C76 1.389(13) . ? C76 C77 1.535(11) . ? C77 C7C 1.360(11) . ? C77 C78 1.405(11) . ? C78 C79 1.356(11) . ? C78 F78 1.360(9) . ? C79 F79 1.358(10) . ? C79 C7A 1.382(12) . ? C7A C7B 1.373(12) . ? C7A F7A 1.374(10) . ? C7B F7B 1.338(9) . ? C7B C7C 1.375(12) . ? C7C F7C 1.367(9) . ? C81 C82 1.410(13) . ? C81 C86 1.448(11) . ? C82 C83 1.356(13) . ? C82 F82 1.378(10) . ? C83 F83 1.375(11) . ? C83 C84 1.394(13) . ? C84 F84 1.369(11) . ? C84 C85 1.385(14) . ? C85 C86 1.369(13) . ? C85 F85 1.373(10) . ? C86 C87 1.525(13) . ? C87 C88 1.373(13) . ? C87 C8C 1.398(12) . ? C88 F88 1.357(9) . ? C88 C89 1.390(13) . ? C89 F89 1.363(11) . ? C89 C8A 1.405(14) . ? C8A F8A 1.366(13) . ? C8A C8B 1.391(16) . ? C8B F8B 1.364(10) . ? C8B C8C 1.367(14) . ? C8C F8C 1.359(12) . ? C94 C94X 0.80(2) . ? C94 F94 1.34(4) . ? C94 C95 1.3900 . ? C94 C93 1.3900 . ? C94 C95X 1.50(2) . ? C94 C93X 1.57(2) . ? C94 F94X 1.68(2) . ? C95 C95X 0.72(2) . ? C95 F95 1.37(5) . ? C95 C96 1.3900 . ? C95 C96X 1.42(2) . ? C95 F95X 1.53(3) . ? C95 C94X 1.662(19) . ? C96 C91 1.3900 . ? C96 C91X 1.42(2) . ? C96 C97 1.486(13) . ? C96 C95X 1.60(2) . ? C91 C92 1.3900 . ? C91 C96X 1.47(2) . ? C91 C92X 1.50(2) . ? C92 F92 1.331(11) . ? C92 C91X 1.37(2) . ? C92 C93 1.3900 . ? C92 C93X 1.54(2) . ? C93 C93X 0.64(2) . ? C93 F93 1.35(3) . ? C93 C92X 1.41(2) . ? C93 C94X 1.56(2) . ? C93 F93X 1.567(17) . ? C94X C95X 1.3900 . ? C94X C93X 1.3900 . ? C94X F94X 1.40(2) . ? C94X F94 1.48(4) . ? C95X F95X 1.34(3) . ? C95X C96X 1.3900 . ? C95X F95 1.53(5) . ? C96X C91X 1.3900 . ? C96X C97 1.545(13) . ? C91X C92X 1.3900 . ? C92X F92 1.329(10) . ? C92X C93X 1.3900 . ? C93X F93X 1.355(13) . ? C93X F93 1.42(3) . ? F93 F93X 0.64(3) . ? F94 F94X 0.80(5) . ? F95 F95X 0.72(6) . ? C97 C98 1.326(14) . ? C97 C9C 1.410(14) . ? C98 C99 1.398(13) . ? C98 F98 1.420(12) . ? C99 C9A 1.354(14) . ? C99 F99 1.363(11) . ? C9A F9A 1.358(10) . ? C9A C9B 1.408(14) . ? C9B F9B 1.337(11) . ? C9B C9C 1.379(12) . ? C9C F9C 1.327(10) . ? F10 B10 1.457(10) . ? B10 C111 1.623(14) . ? B10 C101 1.627(13) . ? B10 C121 1.674(13) . ? C101 C106 1.439(11) . ? C101 C102 1.452(12) . ? C102 C103 1.364(12) . ? C102 F102 1.385(9) . ? C103 F103 1.351(10) . ? C103 C104 1.379(12) . ? C104 C105 1.359(13) . ? C104 F104 1.361(10) . ? C105 C106 1.390(13) . ? C105 F105 1.397(10) . ? C106 C107 1.505(13) . ? C107 C108 1.362(13) . ? C107 C10C 1.397(12) . ? C108 F108 1.355(9) . ? C108 C109 1.383(12) . ? C109 C10A 1.375(14) . ? C109 F109 1.393(12) . ? C10A C10B 1.314(15) . ? C10A F10A 1.411(12) . ? C10B C10C 1.380(14) . ? C10B F10B 1.383(10) . ? C10C F10C 1.378(11) . ? C111 C112 1.445(11) . ? C111 C116 1.447(12) . ? C112 C113 1.379(13) . ? C112 F112 1.392(10) . ? C113 C114 1.300(12) . ? C113 F113 1.361(10) . ? C114 C115 1.375(12) . ? C114 F114 1.400(10) . ? C115 F115 1.370(11) . ? C115 C116 1.412(13) . ? C116 C117 1.521(11) . ? C117 C118 1.385(11) . ? C117 C11C 1.387(12) . ? C118 C119 1.364(12) . ? C118 F118 1.375(10) . ? C119 F119 1.341(10) . ? C119 C11A 1.396(13) . ? C11A F11A 1.352(10) . ? C11A C11B 1.392(13) . ? C11B F11B 1.366(10) . ? C11B C11C 1.386(12) . ? C11C F11C 1.356(9) . ? C121 C122 1.389(11) . ? C121 C126 1.425(13) . ? C122 F122 1.386(11) . ? C122 C123 1.408(12) . ? C123 C124 1.340(13) . ? C123 F123 1.386(9) . ? C124 F124 1.367(10) . ? C124 C125 1.399(12) . ? C125 C126 1.379(12) . ? C125 F125 1.402(10) . ? C126 C127 1.539(11) . ? C127 C128 1.356(12) . ? C127 C12C 1.407(13) . ? C128 F128 1.360(10) . ? C128 C129 1.423(12) . ? C129 F129 1.327(11) . ? C129 C12A 1.381(14) . ? C12A F12A 1.352(10) . ? C12A C12B 1.355(14) . ? C12B F12B 1.360(11) . ? C12B C12C 1.417(12) . ? C12C F12C 1.313(11) . ? 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 C11 C1 C31 121.4(9) . . ? C11 C1 C21 120.9(8) . . ? C31 C1 C21 117.6(7) . . ? C12 C11 C16 120.9(8) . . ? C12 C11 C1 121.2(8) . . ? C16 C11 C1 117.9(8) . . ? C13 C12 C11 120.0(9) . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C14 117.8(10) . . ? C12 C13 H13 121.1 . . ? C14 C13 H13 121.1 . . ? C15 C14 C13 122.2(9) . . ? C15 C14 H14 118.9 . . ? C13 C14 H14 118.9 . . ? C16 C15 C14 120.3(9) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C15 C16 C11 118.8(10) . . ? C15 C16 H16 120.6 . . ? C11 C16 H16 120.6 . . ? C22 C21 C26 119.1(9) . . ? C22 C21 C1 119.2(8) . . ? C26 C21 C1 121.7(8) . . ? C23 C22 C21 119.5(9) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C24 C23 C22 120.4(9) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C25 C24 C23 119.6(10) . . ? C25 C24 H24 120.2 . . ? C23 C24 H24 120.2 . . ? C24 C25 C26 122.4(9) . . ? C24 C25 H25 118.8 . . ? C26 C25 H25 118.8 . . ? C25 C26 C21 118.5(8) . . ? C25 C26 H26 120.7 . . ? C21 C26 H26 120.7 . . ? C32 C31 C1 122.3(9) . . ? C32 C31 C36 117.1(8) . . ? C1 C31 C36 120.4(8) . . ? C33 C32 C31 122.5(9) . . ? C33 C32 H32 118.8 . . ? C31 C32 H32 118.8 . . ? C32 C33 C34 120.4(9) . . ? C32 C33 H33 119.8 . . ? C34 C33 H33 119.8 . . ? C35 C34 C33 120.8(9) . . ? C35 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C34 C35 C36 118.3(9) . . ? C34 C35 H35 120.9 . . ? C36 C35 H35 120.9 . . ? C35 C36 C31 120.6(8) . . ? C35 C36 H36 119.7 . . ? C31 C36 H36 119.7 . . ? C51 C4 C41 122.3(8) . . ? C51 C4 C61 122.3(8) . . ? C41 C4 C61 115.4(9) . . ? C42 C41 C46 120.1(8) . . ? C42 C41 C4 122.6(8) . . ? C46 C41 C4 117.3(9) . . ? C41 C42 C43 121.4(10) . . ? C41 C42 H42 119.3 . . ? C43 C42 H42 119.3 . . ? C44 C43 C42 117.5(10) . . ? C44 C43 H43 121.2 . . ? C42 C43 H43 121.2 . . ? C43 C44 C45 123.1(10) . . ? C43 C44 H44 118.4 . . ? C45 C44 H44 118.4 . . ? C44 C45 C46 119.7(10) . . ? C44 C45 H45 120.2 . . ? C46 C45 H45 120.2 . . ? C45 C46 C41 118.1(10) . . ? C45 C46 H46 121.0 . . ? C41 C46 H46 121.0 . . ? C56 C51 C52 117.7(10) . . ? C56 C51 C4 120.9(9) . . ? C52 C51 C4 121.3(8) . . ? C53 C52 C51 120.3(9) . . ? C53 C52 H52 119.9 . . ? C51 C52 H52 119.9 . . ? C52 C53 C54 121.2(10) . . ? C52 C53 H53 119.4 . . ? C54 C53 H53 119.4 . . ? C55 C54 C53 119.7(11) . . ? C55 C54 H54 120.2 . . ? C53 C54 H54 120.2 . . ? C54 C55 C56 119.3(9) . . ? C54 C55 H55 120.4 . . ? C56 C55 H55 120.4 . . ? C55 C56 C51 121.6(9) . . ? C55 C56 H56 119.2 . . ? C51 C56 H56 119.2 . . ? C66 C61 C62 120.7(10) . . ? C66 C61 C4 118.9(10) . . ? C62 C61 C4 120.3(9) . . ? C63 C62 C61 117.8(10) . . ? C63 C62 H62 121.1 . . ? C61 C62 H62 121.1 . . ? C64 C63 C62 123.2(13) . . ? C64 C63 H63 118.4 . . ? C62 C63 H63 118.4 . . ? C63 C64 C65 119.9(12) . . ? C63 C64 H64 120.0 . . ? C65 C64 H64 120.0 . . ? C66 C65 C64 120.6(12) . . ? C66 C65 H65 119.7 . . ? C64 C65 H65 119.7 . . ? C65 C66 C61 117.5(12) . . ? C65 C66 H66 121.2 . . ? C61 C66 H66 121.2 . . ? F7 B7 C81 107.3(7) . . ? F7 B7 C71 105.3(8) . . ? C81 B7 C71 113.6(7) . . ? F7 B7 C91 101.8(8) . . ? C81 B7 C91 118.8(11) . . ? C71 B7 C91 108.5(8) . . ? F7 B7 C91X 108.3(8) . . ? C81 B7 C91X 108.8(9) . . ? C71 B7 C91X 113.2(8) . . ? C91 B7 C91X 10.3(9) . . ? C72 C71 C76 114.2(9) . . ? C72 C71 B7 120.0(9) . . ? C76 C71 B7 125.7(8) . . ? F72 C72 C71 122.7(8) . . ? F72 C72 C73 115.5(7) . . ? C71 C72 C73 121.8(9) . . ? C74 C73 F73 120.1(8) . . ? C74 C73 C72 121.8(8) . . ? F73 C73 C72 118.2(8) . . ? C73 C74 F74 123.1(8) . . ? C73 C74 C75 119.5(9) . . ? F74 C74 C75 117.4(9) . . ? F75 C75 C76 124.2(8) . . ? F75 C75 C74 118.0(9) . . ? C76 C75 C74 117.8(10) . . ? C75 C76 C71 124.9(8) . . ? C75 C76 C77 113.6(9) . . ? C71 C76 C77 121.5(8) . . ? C7C C77 C78 115.5(7) . . ? C7C C77 C76 122.5(8) . . ? C78 C77 C76 121.9(7) . . ? C79 C78 F78 119.5(8) . . ? C79 C78 C77 122.9(8) . . ? F78 C78 C77 117.5(7) . . ? C78 C79 F79 120.2(8) . . ? C78 C79 C7A 118.3(9) . . ? F79 C79 C7A 121.5(8) . . ? C7B C7A F7A 120.4(8) . . ? C7B C7A C79 121.4(8) . . ? F7A C7A C79 118.2(9) . . ? F7B C7B C7A 119.1(8) . . ? F7B C7B C7C 123.3(9) . . ? C7A C7B C7C 117.6(8) . . ? C77 C7C F7C 119.9(7) . . ? C77 C7C C7B 124.2(9) . . ? F7C C7C C7B 115.9(7) . . ? C82 C81 C86 113.3(8) . . ? C82 C81 B7 125.9(7) . . ? C86 C81 B7 120.7(8) . . ? C83 C82 F82 114.7(9) . . ? C83 C82 C81 125.6(9) . . ? F82 C82 C81 119.8(8) . . ? C82 C83 F83 122.2(9) . . ? C82 C83 C84 119.4(10) . . ? F83 C83 C84 118.4(9) . . ? F84 C84 C85 121.5(9) . . ? F84 C84 C83 120.3(10) . . ? C85 C84 C83 118.2(9) . . ? C86 C85 F85 120.6(10) . . ? C86 C85 C84 122.5(9) . . ? F85 C85 C84 116.7(8) . . ? C85 C86 C81 121.0(10) . . ? C85 C86 C87 117.1(8) . . ? C81 C86 C87 121.9(8) . . ? C88 C87 C8C 115.8(10) . . ? C88 C87 C86 122.0(8) . . ? C8C C87 C86 122.1(10) . . ? F88 C88 C87 119.7(9) . . ? F88 C88 C89 116.0(9) . . ? C87 C88 C89 124.4(9) . . ? F89 C89 C88 123.7(8) . . ? F89 C89 C8A 117.8(10) . . ? C88 C89 C8A 118.5(10) . . ? F8A C8A C8B 122.3(10) . . ? F8A C8A C89 119.9(12) . . ? C8B C8A C89 117.7(11) . . ? F8B C8B C8C 119.1(11) . . ? F8B C8B C8A 119.0(11) . . ? C8C C8B C8A 121.9(10) . . ? F8C C8C C8B 119.9(9) . . ? F8C C8C C87 118.4(10) . . ? C8B C8C C87 121.7(10) . . ? C94X C94 F94 84(2) . . ? C94X C94 C95 95.0(16) . . ? F94 C94 C95 118(2) . . ? C94X C94 C93 86.3(17) . . ? F94 C94 C93 121(2) . . ? C95 C94 C93 120.0 . . ? C94X C94 C95X 66.4(14) . . ? F94 C94 C95X 112(2) . . ? C95 C94 C95X 28.6(8) . . ? C93 C94 C95X 116.2(8) . . ? C94X C94 C93X 62.4(13) . . ? F94 C94 C93X 115(2) . . ? C95 C94 C93X 118.8(8) . . ? C93 C94 C93X 23.9(9) . . ? C95X C94 C93X 103.4(10) . . ? C94X C94 F94X 56.3(14) . . ? F94 C94 F94X 28(2) . . ? C95 C94 F94X 118.3(12) . . ? C93 C94 F94X 111.7(11) . . ? C95X C94 F94X 99.2(13) . . ? C93X C94 F94X 95.8(11) . . ? C95X C95 F95 88(3) . . ? C95X C95 C96 93.1(18) . . ? F95 C95 C96 128(2) . . ? C95X C95 C94 84.3(17) . . ? F95 C95 C94 112(2) . . ? C96 C95 C94 120.0 . . ? C95X C95 C96X 73.1(16) . . ? F95 C95 C96X 125.2(18) . . ? C96 C95 C96X 20.0(9) . . ? C94 C95 C96X 116.5(8) . . ? C95X C95 F95X 61.2(16) . . ? F95 C95 F95X 28(2) . . ? C96 C95 F95X 117.6(12) . . ? C94 C95 F95X 112.9(13) . . ? C96X C95 F95X 106.2(14) . . ? C95X C95 C94X 55.8(13) . . ? F95 C95 C94X 108(3) . . ? C96 C95 C94X 115.4(7) . . ? C94 C95 C94X 28.6(8) . . ? C96X C95 C94X 102.6(10) . . ? F95X C95 C94X 95.9(14) . . ? C95 C96 C91 120.0 . . ? C95 C96 C91X 116.5(8) . . ? C91 C96 C91X 13.3(10) . . ? C95 C96 C97 113.7(9) . . ? C91 C96 C97 125.4(9) . . ? C91X C96 C97 124.3(12) . . ? C95 C96 C95X 26.8(8) . . ? C91 C96 C95X 114.4(7) . . ? C91X C96 C95X 105.4(11) . . ? C97 C96 C95X 108.6(11) . . ? C96 C91 C92 120.0 . . ? C96 C91 C96X 19.4(9) . . ? C92 C91 C96X 115.4(7) . . ? C96 C91 C92X 118.3(8) . . ? C92 C91 C92X 15.4(10) . . ? C96X C91 C92X 108.6(12) . . ? C96 C91 B7 120.2(9) . . ? C92 C91 B7 119.7(9) . . ? C96X C91 B7 122.5(10) . . ? C92X C91 B7 120.2(10) . . ? F92 C92 C91X 122.6(12) . . ? F92 C92 C93 115.6(10) . . ? C91X C92 C93 117.6(8) . . ? F92 C92 C91 124.0(10) . . ? C91X C92 C91 13.6(11) . . ? C93 C92 C91 120.0 . . ? F92 C92 C93X 108.3(11) . . ? C91X C92 C93X 111.0(13) . . ? C93 C92 C93X 24.3(9) . . ? C91 C92 C93X 119.2(7) . . ? C93X C93 F93 83.0(19) . . ? C93X C93 C92 92(2) . . ? F93 C93 C92 121.7(15) . . ? C93X C93 C94 94(2) . . ? F93 C93 C94 118.2(15) . . ? C92 C93 C94 120.0 . . ? C93X C93 C92X 75(2) . . ? F93 C93 C92X 118.3(15) . . ? C92 C93 C92X 16.4(11) . . ? C94 C93 C92X 120.2(8) . . ? C93X C93 C94X 63.1(18) . . ? F93 C93 C94X 111.3(16) . . ? C92 C93 C94X 117.2(8) . . ? C94 C93 C94X 30.7(8) . . ? C92X C93 C94X 108.4(12) . . ? C93X C93 F93X 59.1(15) . . ? F93 C93 F93X 24.1(12) . . ? C92 C93 F93X 115.2(10) . . ? C94 C93 F93X 118.5(11) . . ? C92X C93 F93X 105.4(12) . . ? C94X C93 F93X 99.5(12) . . ? C94 C94X C95X 81.9(15) . . ? C94 C94X C93X 87.0(16) . . ? C95X C94X C93X 120.0 . . ? C94 C94X F94X 95.5(17) . . ? C95X C94X F94X 120.5(11) . . ? C93X C94X F94X 119.2(11) . . ? C94 C94X F94 63.7(18) . . ? C95X C94X F94 110.0(18) . . ? C93X C94X F94 116.9(19) . . ? F94X C94X F94 32.0(17) . . ? C94 C94X C93 63.0(14) . . ? C95X C94X C93 112.7(7) . . ? C93X C94X C93 24.1(8) . . ? F94X C94X C93 118.5(13) . . ? F94 C94X C93 103.0(18) . . ? C94 C94X C95 56.4(12) . . ? C95X C94X C95 25.5(7) . . ? C93X C94X C95 112.8(7) . . ? F94X C94X C95 118.7(12) . . ? F94 C94X C95 96.0(17) . . ? C93 C94X C95 96.8(9) . . ? C95 C95X F95X 90.7(18) . . ? C95 C95X C94X 98.8(16) . . ? F95X C95X C94X 120.5(12) . . ? C95 C95X C96X 77.1(17) . . ? F95X C95X C96X 119.4(13) . . ? C94X C95X C96X 120.0 . . ? C95 C95X C94 67.1(15) . . ? F95X C95X C94 117.8(13) . . ? C94X C95X C94 31.7(8) . . ? C96X C95X C94 111.1(7) . . ? C95 C95X F95 63(2) . . ? F95X C95X F95 28(2) . . ? C94X C95X F95 114.8(18) . . ? C96X C95X F95 116(2) . . ? C94 C95X F95 98.1(16) . . ? C95 C95X C96 60.1(15) . . ? F95X C95X C96 116.1(14) . . ? C94X C95X C96 119.4(7) . . ? C96X C95X C96 17.0(9) . . ? C94 C95X C96 101.8(10) . . ? F95 C95X C96 105(2) . . ? C91X C96X C95X 120.0 . . ? C91X C96X C95 117.1(8) . . ? C95X C96X C95 29.8(8) . . ? C91X C96X C91 12.8(10) . . ? C95X C96X C91 123.4(8) . . ? C95 C96X C91 113.1(12) . . ? C91X C96X C97 122.4(9) . . ? C95X C96X C97 117.2(9) . . ? C95 C96X C97 108.8(10) . . ? C91 C96X C97 116.0(10) . . ? C92 C91X C96X 121.9(8) . . ? C92 C91X C92X 16.6(11) . . ? C96X C91X C92X 120.0 . . ? C92 C91X C96 118.7(13) . . ? C96X C91X C96 19.9(10) . . ? C92X C91X C96 123.4(7) . . ? C92 C91X B7 113.7(11) . . ? C96X C91X B7 120.2(9) . . ? C92X C91X B7 119.6(9) . . ? C96 C91X B7 111.5(10) . . ? F92 C92X C93X 118.3(10) . . ? F92 C92X C91X 121.6(10) . . ? C93X C92X C91X 120.0 . . ? F92 C92X C93 114.4(11) . . ? C93X C92X C93 26.3(9) . . ? C91X C92X C93 115.2(7) . . ? F92 C92X C91 116.4(11) . . ? C93X C92X C91 122.7(8) . . ? C91X C92X C91 12.4(10) . . ? C93 C92X C91 111.9(12) . . ? C93 C93X F93X 97.1(18) . . ? C93 C93X C92X 79(2) . . ? F93X C93X C92X 119.4(10) . . ? C93 C93X C94X 93(2) . . ? F93X C93X C94X 120.6(10) . . ? C92X C93X C94X 120.0 . . ? C93 C93X F93 70.6(17) . . ? F93X C93X F93 26.7(11) . . ? C92X C93X F93 114.9(14) . . ? C94X C93X F93 117.5(14) . . ? C93 C93X C92 64.1(19) . . ? F93X C93X C92 118.8(11) . . ? C92X C93X C92 14.5(10) . . ? C94X C93X C92 118.1(7) . . ? F93 C93X C92 107.6(15) . . ? C93 C93X C94 62.3(17) . . ? F93X C93X C94 120.8(11) . . ? C92X C93X C94 110.2(7) . . ? C94X C93X C94 30.6(8) . . ? F93 C93X C94 103.7(13) . . ? C92 C93X C94 101.4(10) . . ? C92 F92 C92X 17.3(11) . . ? F93X F93 C93 97(4) . . ? F93X F93 C93X 71(3) . . ? C93 F93 C93X 26.4(11) . . ? F94X F94 C94 101(5) . . ? F94X F94 C94X 69(4) . . ? C94 F94 C94X 32.4(12) . . ? F95X F95 C95 88(6) . . ? F95X F95 C95X 61(5) . . ? C95 F95 C95X 28.1(12) . . ? F93 F93X C93X 82(3) . . ? F93 F93X C93 59(3) . . ? C93X F93X C93 23.8(9) . . ? F94 F94X C94X 79(4) . . ? F94 F94X C94 51(3) . . ? C94X F94X C94 28.2(8) . . ? F95 F95X C95X 91(6) . . ? F95 F95X C95 63(6) . . ? C95X F95X C95 28.2(9) . . ? C98 C97 C9C 116.6(9) . . ? C98 C97 C96 110.9(13) . . ? C9C C97 C96 132.4(13) . . ? C98 C97 C96X 128.0(11) . . ? C9C C97 C96X 115.1(11) . . ? C96 C97 C96X 18.4(9) . . ? C97 C98 C99 125.8(10) . . ? C97 C98 F98 121.6(10) . . ? C99 C98 F98 112.5(10) . . ? C9A C99 F99 119.9(9) . . ? C9A C99 C98 116.8(10) . . ? F99 C99 C98 123.3(10) . . ? C99 C9A F9A 120.7(10) . . ? C99 C9A C9B 120.8(9) . . ? F9A C9A C9B 118.4(10) . . ? F9B C9B C9C 119.1(10) . . ? F9B C9B C9A 121.5(9) . . ? C9C C9B C9A 119.4(10) . . ? F9C C9C C9B 119.4(9) . . ? F9C C9C C97 119.9(9) . . ? C9B C9C C97 120.5(10) . . ? F10 B10 C111 106.3(8) . . ? F10 B10 C101 106.3(7) . . ? C111 B10 C101 111.6(7) . . ? F10 B10 C121 106.5(7) . . ? C111 B10 C121 114.9(7) . . ? C101 B10 C121 110.8(8) . . ? C106 C101 C102 111.9(8) . . ? C106 C101 B10 121.2(8) . . ? C102 C101 B10 126.9(7) . . ? C103 C102 F102 116.7(8) . . ? C103 C102 C101 125.7(8) . . ? F102 C102 C101 117.4(7) . . ? F103 C103 C102 120.0(9) . . ? F103 C103 C104 120.4(9) . . ? C102 C103 C104 119.6(9) . . ? C105 C104 F104 123.5(9) . . ? C105 C104 C103 117.7(9) . . ? F104 C104 C103 118.8(10) . . ? C104 C105 C106 124.9(9) . . ? C104 C105 F105 116.9(8) . . ? C106 C105 F105 118.2(9) . . ? C105 C106 C101 120.2(9) . . ? C105 C106 C107 117.6(8) . . ? C101 C106 C107 122.1(8) . . ? C108 C107 C10C 116.0(9) . . ? C108 C107 C106 121.3(8) . . ? C10C C107 C106 122.4(9) . . ? F108 C108 C107 119.9(8) . . ? F108 C108 C109 116.5(8) . . ? C107 C108 C109 123.6(8) . . ? C10A C109 C108 117.3(11) . . ? C10A C109 F109 121.1(10) . . ? C108 C109 F109 121.6(8) . . ? C10B C10A C109 121.3(11) . . ? C10B C10A F10A 121.9(10) . . ? C109 C10A F10A 116.5(12) . . ? C10A C10B C10C 121.0(9) . . ? C10A C10B F10B 120.5(12) . . ? C10C C10B F10B 118.4(12) . . ? F10C C10C C10B 119.9(9) . . ? F10C C10C C107 119.4(10) . . ? C10B C10C C107 120.6(10) . . ? C112 C111 C116 110.1(8) . . ? C112 C111 B10 121.5(8) . . ? C116 C111 B10 128.4(8) . . ? C113 C112 F112 118.5(8) . . ? C113 C112 C111 126.1(9) . . ? F112 C112 C111 115.4(8) . . ? C114 C113 F113 121.9(9) . . ? C114 C113 C112 120.0(9) . . ? F113 C113 C112 118.0(9) . . ? C113 C114 C115 121.1(10) . . ? C113 C114 F114 122.2(8) . . ? C115 C114 F114 116.7(9) . . ? F115 C115 C114 119.5(9) . . ? F115 C115 C116 119.9(9) . . ? C114 C115 C116 120.5(9) . . ? C115 C116 C111 122.2(8) . . ? C115 C116 C117 115.8(9) . . ? C111 C116 C117 122.0(8) . . ? C118 C117 C11C 116.2(8) . . ? C118 C117 C116 121.4(8) . . ? C11C C117 C116 122.2(8) . . ? C119 C118 F118 117.1(8) . . ? C119 C118 C117 124.2(9) . . ? F118 C118 C117 118.7(8) . . ? F119 C119 C118 121.7(9) . . ? F119 C119 C11A 119.7(8) . . ? C118 C119 C11A 118.6(9) . . ? F11A C11A C11B 121.0(9) . . ? F11A C11A C119 119.8(8) . . ? C11B C11A C119 119.2(9) . . ? F11B C11B C11C 121.0(8) . . ? F11B C11B C11A 118.8(8) . . ? C11C C11B C11A 120.1(8) . . ? F11C C11C C11B 116.8(8) . . ? F11C C11C C117 121.6(8) . . ? C11B C11C C117 121.6(8) . . ? C122 C121 C126 114.4(8) . . ? C122 C121 B10 124.7(8) . . ? C126 C121 B10 120.6(7) . . ? F122 C122 C121 119.7(8) . . ? F122 C122 C123 117.9(8) . . ? C121 C122 C123 122.4(9) . . ? C124 C123 F123 121.1(8) . . ? C124 C123 C122 122.5(8) . . ? F123 C123 C122 116.5(9) . . ? C123 C124 F124 122.2(9) . . ? C123 C124 C125 116.9(9) . . ? F124 C124 C125 120.9(9) . . ? C126 C125 C124 121.9(9) . . ? C126 C125 F125 122.8(8) . . ? C124 C125 F125 115.3(8) . . ? C125 C126 C121 121.9(8) . . ? C125 C126 C127 115.0(8) . . ? C121 C126 C127 123.1(8) . . ? C128 C127 C12C 119.9(9) . . ? C128 C127 C126 121.5(9) . . ? C12C C127 C126 118.5(9) . . ? C127 C128 F128 121.3(9) . . ? C127 C128 C129 122.9(9) . . ? F128 C128 C129 115.8(8) . . ? F129 C129 C12A 123.6(9) . . ? F129 C129 C128 120.3(10) . . ? C12A C129 C128 116.0(9) . . ? F12A C12A C12B 120.4(10) . . ? F12A C12A C129 117.0(10) . . ? C12B C12A C129 122.6(9) . . ? C12A C12B F12B 121.0(9) . . ? C12A C12B C12C 121.1(10) . . ? F12B C12B C12C 117.9(10) . . ? F12C C12C C127 123.6(8) . . ? F12C C12C C12B 119.0(9) . . ? C127 C12C C12B 117.4(10) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C31 C1 C11 C12 -27.2(11) . . . . ? C21 C1 C11 C12 153.0(8) . . . . ? C31 C1 C11 C16 153.7(8) . . . . ? C21 C1 C11 C16 -26.1(11) . . . . ? C16 C11 C12 C13 0.2(12) . . . . ? C1 C11 C12 C13 -179.0(7) . . . . ? C11 C12 C13 C14 2.0(12) . . . . ? C12 C13 C14 C15 -2.6(13) . . . . ? C13 C14 C15 C16 1.0(13) . . . . ? C14 C15 C16 C11 1.2(12) . . . . ? C12 C11 C16 C15 -1.8(12) . . . . ? C1 C11 C16 C15 177.4(7) . . . . ? C11 C1 C21 C22 142.1(7) . . . . ? C31 C1 C21 C22 -37.8(10) . . . . ? C11 C1 C21 C26 -35.8(11) . . . . ? C31 C1 C21 C26 144.4(8) . . . . ? C26 C21 C22 C23 2.5(11) . . . . ? C1 C21 C22 C23 -175.5(7) . . . . ? C21 C22 C23 C24 -6.5(12) . . . . ? C22 C23 C24 C25 5.9(13) . . . . ? C23 C24 C25 C26 -1.1(13) . . . . ? C24 C25 C26 C21 -2.8(12) . . . . ? C22 C21 C26 C25 2.1(11) . . . . ? C1 C21 C26 C25 180.0(7) . . . . ? C11 C1 C31 C32 143.7(8) . . . . ? C21 C1 C31 C32 -36.5(11) . . . . ? C11 C1 C31 C36 -32.1(11) . . . . ? C21 C1 C31 C36 147.7(8) . . . . ? C1 C31 C32 C33 -177.3(8) . . . . ? C36 C31 C32 C33 -1.4(13) . . . . ? C31 C32 C33 C34 2.0(14) . . . . ? C32 C33 C34 C35 -4.7(14) . . . . ? C33 C34 C35 C36 6.8(14) . . . . ? C34 C35 C36 C31 -6.2(13) . . . . ? C32 C31 C36 C35 3.6(12) . . . . ? C1 C31 C36 C35 179.6(8) . . . . ? C51 C4 C41 C42 -148.3(9) . . . . ? C61 C4 C41 C42 33.8(11) . . . . ? C51 C4 C41 C46 34.9(11) . . . . ? C61 C4 C41 C46 -142.9(8) . . . . ? C46 C41 C42 C43 -2.0(13) . . . . ? C4 C41 C42 C43 -178.8(8) . . . . ? C41 C42 C43 C44 2.6(14) . . . . ? C42 C43 C44 C45 -3.3(15) . . . . ? C43 C44 C45 C46 3.3(15) . . . . ? C44 C45 C46 C41 -2.5(13) . . . . ? C42 C41 C46 C45 1.9(12) . . . . ? C4 C41 C46 C45 178.8(7) . . . . ? C41 C4 C51 C56 -148.1(8) . . . . ? C61 C4 C51 C56 29.6(12) . . . . ? C41 C4 C51 C52 29.1(12) . . . . ? C61 C4 C51 C52 -153.2(9) . . . . ? C56 C51 C52 C53 -2.3(13) . . . . ? C4 C51 C52 C53 -179.6(8) . . . . ? C51 C52 C53 C54 4.3(14) . . . . ? C52 C53 C54 C55 -2.1(14) . . . . ? C53 C54 C55 C56 -2.1(13) . . . . ? C54 C55 C56 C51 4.1(13) . . . . ? C52 C51 C56 C55 -2.0(12) . . . . ? C4 C51 C56 C55 175.4(8) . . . . ? C51 C4 C61 C66 36.4(12) . . . . ? C41 C4 C61 C66 -145.8(8) . . . . ? C51 C4 C61 C62 -142.3(9) . . . . ? C41 C4 C61 C62 35.6(11) . . . . ? C66 C61 C62 C63 -3.9(14) . . . . ? C4 C61 C62 C63 174.7(8) . . . . ? C61 C62 C63 C64 4.7(16) . . . . ? C62 C63 C64 C65 -4.3(18) . . . . ? C63 C64 C65 C66 3.1(18) . . . . ? C64 C65 C66 C61 -2.4(15) . . . . ? C62 C61 C66 C65 2.9(13) . . . . ? C4 C61 C66 C65 -175.8(8) . . . . ? F7 B7 C71 C72 144.3(7) . . . . ? C81 B7 C71 C72 27.2(11) . . . . ? C91 B7 C71 C72 -107.4(11) . . . . ? C91X B7 C71 C72 -97.6(10) . . . . ? F7 B7 C71 C76 -33.2(10) . . . . ? C81 B7 C71 C76 -150.4(8) . . . . ? C91 B7 C71 C76 75.1(12) . . . . ? C91X B7 C71 C76 84.9(12) . . . . ? C76 C71 C72 F72 -178.5(7) . . . . ? B7 C71 C72 F72 3.7(11) . . . . ? C76 C71 C72 C73 2.6(11) . . . . ? B7 C71 C72 C73 -175.2(7) . . . . ? F72 C72 C73 C74 178.9(7) . . . . ? C71 C72 C73 C74 -2.1(12) . . . . ? F72 C72 C73 F73 0.0(10) . . . . ? C71 C72 C73 F73 179.0(7) . . . . ? F73 C73 C74 F74 0.5(12) . . . . ? C72 C73 C74 F74 -178.3(7) . . . . ? F73 C73 C74 C75 178.3(7) . . . . ? C72 C73 C74 C75 -0.5(12) . . . . ? C73 C74 C75 F75 -177.5(7) . . . . ? F74 C74 C75 F75 0.3(10) . . . . ? C73 C74 C75 C76 2.5(11) . . . . ? F74 C74 C75 C76 -179.7(7) . . . . ? F75 C75 C76 C71 178.1(7) . . . . ? C74 C75 C76 C71 -1.9(12) . . . . ? F75 C75 C76 C77 -0.9(11) . . . . ? C74 C75 C76 C77 179.1(7) . . . . ? C72 C71 C76 C75 -0.5(12) . . . . ? B7 C71 C76 C75 177.1(8) . . . . ? C72 C71 C76 C77 178.3(7) . . . . ? B7 C71 C76 C77 -4.0(12) . . . . ? C75 C76 C77 C7C 89.9(11) . . . . ? C71 C76 C77 C7C -89.1(12) . . . . ? C75 C76 C77 C78 -88.1(11) . . . . ? C71 C76 C77 C78 92.9(11) . . . . ? C7C C77 C78 C79 2.7(15) . . . . ? C76 C77 C78 C79 -179.2(10) . . . . ? C7C C77 C78 F78 -179.7(9) . . . . ? C76 C77 C78 F78 -1.6(14) . . . . ? F78 C78 C79 F79 1.2(14) . . . . ? C77 C78 C79 F79 178.7(9) . . . . ? F78 C78 C79 C7A 179.1(9) . . . . ? C77 C78 C79 C7A -3.4(16) . . . . ? C78 C79 C7A C7B 3.5(16) . . . . ? F79 C79 C7A C7B -178.7(9) . . . . ? C78 C79 C7A F7A -179.7(9) . . . . ? F79 C79 C7A F7A -1.8(15) . . . . ? F7A C7A C7B F7B 2.3(15) . . . . ? C79 C7A C7B F7B 179.1(9) . . . . ? F7A C7A C7B C7C -179.7(9) . . . . ? C79 C7A C7B C7C -2.9(16) . . . . ? C78 C77 C7C F7C 179.5(9) . . . . ? C76 C77 C7C F7C 1.3(15) . . . . ? C78 C77 C7C C7B -2.1(16) . . . . ? C76 C77 C7C C7B 179.7(10) . . . . ? F7B C7B C7C C77 -179.8(10) . . . . ? C7A C7B C7C C77 2.3(16) . . . . ? F7B C7B C7C F7C -1.3(15) . . . . ? C7A C7B C7C F7C -179.3(9) . . . . ? F7 B7 C81 C82 136.8(8) . . . . ? C71 B7 C81 C82 -107.3(10) . . . . ? C91 B7 C81 C82 22.2(13) . . . . ? C91X B7 C81 C82 19.8(12) . . . . ? F7 B7 C81 C86 -46.7(10) . . . . ? C71 B7 C81 C86 69.3(10) . . . . ? C91 B7 C81 C86 -161.3(9) . . . . ? C91X B7 C81 C86 -163.6(8) . . . . ? C86 C81 C82 C83 0.9(13) . . . . ? B7 C81 C82 C83 177.7(8) . . . . ? C86 C81 C82 F82 -176.8(7) . . . . ? B7 C81 C82 F82 0.0(13) . . . . ? F82 C82 C83 F83 -1.4(13) . . . . ? C81 C82 C83 F83 -179.2(8) . . . . ? F82 C82 C83 C84 176.3(8) . . . . ? C81 C82 C83 C84 -1.5(14) . . . . ? C82 C83 C84 F84 -177.7(8) . . . . ? F83 C83 C84 F84 0.1(13) . . . . ? C82 C83 C84 C85 2.0(13) . . . . ? F83 C83 C84 C85 179.8(8) . . . . ? F84 C84 C85 C86 177.5(8) . . . . ? C83 C84 C85 C86 -2.1(14) . . . . ? F84 C84 C85 F85 2.1(13) . . . . ? C83 C84 C85 F85 -177.6(8) . . . . ? F85 C85 C86 C81 177.0(8) . . . . ? C84 C85 C86 C81 1.7(14) . . . . ? F85 C85 C86 C87 -3.5(13) . . . . ? C84 C85 C86 C87 -178.8(8) . . . . ? C82 C81 C86 C85 -1.0(12) . . . . ? B7 C81 C86 C85 -177.9(8) . . . . ? C82 C81 C86 C87 179.5(8) . . . . ? B7 C81 C86 C87 2.6(12) . . . . ? C85 C86 C87 C88 83.6(11) . . . . ? C81 C86 C87 C88 -96.9(10) . . . . ? C85 C86 C87 C8C -93.0(10) . . . . ? C81 C86 C87 C8C 86.5(11) . . . . ? C8C C87 C88 F88 178.8(7) . . . . ? C86 C87 C88 F88 2.0(13) . . . . ? C8C C87 C88 C89 -1.4(13) . . . . ? C86 C87 C88 C89 -178.3(8) . . . . ? F88 C88 C89 F89 1.6(12) . . . . ? C87 C88 C89 F89 -178.2(8) . . . . ? F88 C88 C89 C8A -178.6(8) . . . . ? C87 C88 C89 C8A 1.6(13) . . . . ? F89 C89 C8A F8A 2.2(13) . . . . ? C88 C89 C8A F8A -177.6(8) . . . . ? F89 C89 C8A C8B 177.9(8) . . . . ? C88 C89 C8A C8B -1.9(14) . . . . ? F8A C8A C8B F8B -2.5(15) . . . . ? C89 C8A C8B F8B -178.1(8) . . . . ? F8A C8A C8B C8C 177.7(8) . . . . ? C89 C8A C8B C8C 2.1(15) . . . . ? F8B C8B C8C F8C -1.8(13) . . . . ? C8A C8B C8C F8C 178.0(9) . . . . ? F8B C8B C8C C87 178.1(8) . . . . ? C8A C8B C8C C87 -2.1(15) . . . . ? C88 C87 C8C F8C -178.5(7) . . . . ? C86 C87 C8C F8C -1.6(13) . . . . ? C88 C87 C8C C8B 1.6(13) . . . . ? C86 C87 C8C C8B 178.5(8) . . . . ? C94X C94 C95 C95X -1.7(13) . . . . ? F94 C94 C95 C95X 84(3) . . . . ? C93 C94 C95 C95X -90.3(16) . . . . ? C93X C94 C95 C95X -62.8(17) . . . . ? F94X C94 C95 C95X 52.4(18) . . . . ? C94X C94 C95 F95 -88(3) . . . . ? F94 C94 C95 F95 -2(3) . . . . ? C93 C94 C95 F95 -176(3) . . . . ? C95X C94 C95 F95 -86(3) . . . . ? C93X C94 C95 F95 -149(3) . . . . ? F94X C94 C95 F95 -34(3) . . . . ? C94X C94 C95 C96 88.6(15) . . . . ? F94 C94 C95 C96 174(2) . . . . ? C93 C94 C95 C96 0.0 . . . . ? C95X C94 C95 C96 90.3(16) . . . . ? C93X C94 C95 C96 27.5(10) . . . . ? F94X C94 C95 C96 142.7(16) . . . . ? C94X C94 C95 C96X 66.2(17) . . . . ? F94 C94 C95 C96X 152(2) . . . . ? C93 C94 C95 C96X -22.4(11) . . . . ? C95X C94 C95 C96X 67.9(15) . . . . ? C93X C94 C95 C96X 5.1(16) . . . . ? F94X C94 C95 C96X 120.3(17) . . . . ? C94X C94 C95 F95X -57.0(18) . . . . ? F94 C94 C95 F95X 29(2) . . . . ? C93 C94 C95 F95X -145.6(17) . . . . ? C95X C94 C95 F95X -55.4(17) . . . . ? C93X C94 C95 F95X -118.2(17) . . . . ? F94X C94 C95 F95X -2.9(18) . . . . ? F94 C94 C95 C94X 86(3) . . . . ? C93 C94 C95 C94X -88.6(15) . . . . ? C95X C94 C95 C94X 1.7(13) . . . . ? C93X C94 C95 C94X -61.1(13) . . . . ? F94X C94 C95 C94X 54.1(16) . . . . ? C95X C95 C96 C91 85.2(15) . . . . ? F95 C95 C96 C91 176(3) . . . . ? C94 C95 C96 C91 0.0 . . . . ? C96X C95 C96 C91 85(2) . . . . ? F95X C95 C96 C91 144.1(18) . . . . ? C94X C95 C96 C91 32.0(9) . . . . ? C95X C95 C96 C91X 70.6(18) . . . . ? F95 C95 C96 C91X 161(3) . . . . ? C94 C95 C96 C91X -14.6(12) . . . . ? C96X C95 C96 C91X 71(2) . . . . ? F95X C95 C96 C91X 129(2) . . . . ? C94X C95 C96 C91X 17.3(16) . . . . ? C95X C95 C96 C97 -84.4(19) . . . . ? F95 C95 C96 C97 6(3) . . . . ? C94 C95 C96 C97 -169.6(17) . . . . ? C96X C95 C96 C97 -84(3) . . . . ? F95X C95 C96 C97 -25.5(18) . . . . ? C94X C95 C96 C97 -137.7(17) . . . . ? F95 C95 C96 C95X 90(3) . . . . ? C94 C95 C96 C95X -85.2(15) . . . . ? C96X C95 C96 C95X 0.1(19) . . . . ? F95X C95 C96 C95X 58.9(18) . . . . ? C94X C95 C96 C95X -53.2(12) . . . . ? C95 C96 C91 C92 0.0 . . . . ? C91X C96 C91 C92 79(3) . . . . ? C97 C96 C91 C92 168.3(19) . . . . ? C95X C96 C91 C92 29.6(8) . . . . ? C95 C96 C91 C96X -82(2) . . . . ? C91X C96 C91 C96X -3(3) . . . . ? C97 C96 C91 C96X 87(3) . . . . ? C95X C96 C91 C96X -52.1(17) . . . . ? C95 C96 C91 C92X -17.5(11) . . . . ? C91X C96 C91 C92X 61(3) . . . . ? C97 C96 C91 C92X 151(2) . . . . ? C95X C96 C91 C92X 12.0(16) . . . . ? C95 C96 C91 B7 175.5(15) . . . . ? C91X C96 C91 B7 -106(4) . . . . ? C97 C96 C91 B7 -16.2(18) . . . . ? C95X C96 C91 B7 -154.9(15) . . . . ? F7 B7 C91 C96 -32.7(14) . . . . ? C81 B7 C91 C96 84.8(13) . . . . ? C71 B7 C91 C96 -143.4(11) . . . . ? C91X B7 C91 C96 97(5) . . . . ? F7 B7 C91 C92 142.8(10) . . . . ? C81 B7 C91 C92 -99.7(12) . . . . ? C71 B7 C91 C92 32.1(14) . . . . ? C91X B7 C91 C92 -87(5) . . . . ? F7 B7 C91 C96X -55.3(18) . . . . ? C81 B7 C91 C96X 62.2(18) . . . . ? C71 B7 C91 C96X -166.0(14) . . . . ? C91X B7 C91 C96X 75(5) . . . . ? F7 B7 C91 C92X 160.6(14) . . . . ? C81 B7 C91 C92X -81.9(17) . . . . ? C71 B7 C91 C92X 49.8(18) . . . . ? C91X B7 C91 C92X -69(4) . . . . ? C96 C91 C92 F92 -172(2) . . . . ? C96X C91 C92 F92 -151(2) . . . . ? C92X C91 C92 F92 -84(3) . . . . ? B7 C91 C92 F92 12.3(18) . . . . ? C96 C91 C92 C91X -84(3) . . . . ? C96X C91 C92 C91X -62(3) . . . . ? C92X C91 C92 C91X 4(3) . . . . ? B7 C91 C92 C91X 101(4) . . . . ? C96 C91 C92 C93 0.0 . . . . ? C96X C91 C92 C93 21.4(10) . . . . ? C92X C91 C92 C93 88(3) . . . . ? B7 C91 C92 C93 -175.5(15) . . . . ? C96 C91 C92 C93X -28.0(10) . . . . ? C96X C91 C92 C93X -6.7(15) . . . . ? C92X C91 C92 C93X 60(3) . . . . ? B7 C91 C92 C93X 156.5(17) . . . . ? F92 C92 C93 C93X 78(2) . . . . ? C91X C92 C93 C93X -80(2) . . . . ? C91 C92 C93 C93X -95.3(17) . . . . ? F92 C92 C93 F93 -5.3(19) . . . . ? C91X C92 C93 F93 -163(2) . . . . ? C91 C92 C93 F93 -178(2) . . . . ? C93X C92 C93 F93 -83(2) . . . . ? F92 C92 C93 C94 172.8(18) . . . . ? C91X C92 C93 C94 15.3(12) . . . . ? C91 C92 C93 C94 0.0 . . . . ? C93X C92 C93 C94 95.3(17) . . . . ? F92 C92 C93 C92X 77(3) . . . . ? C91X C92 C93 C92X -80(3) . . . . ? C91 C92 C93 C92X -96(3) . . . . ? C93X C92 C93 C92X 0(2) . . . . ? F92 C92 C93 C94X 137.8(18) . . . . ? C91X C92 C93 C94X -19.7(17) . . . . ? C91 C92 C93 C94X -35.0(8) . . . . ? C93X C92 C93 C94X 60.3(15) . . . . ? F92 C92 C93 F93X 21.2(15) . . . . ? C91X C92 C93 F93X -136(2) . . . . ? C91 C92 C93 F93X -151.6(16) . . . . ? C93X C92 C93 F93X -56.3(16) . . . . ? C94X C94 C93 C93X 0.4(15) . . . . ? F94 C94 C93 C93X -80(3) . . . . ? C95 C94 C93 C93X 94.0(19) . . . . ? C95X C94 C93 C93X 61.8(19) . . . . ? F94X C94 C93 C93X -51(2) . . . . ? C94X C94 C93 F93 85(2) . . . . ? F94 C94 C93 F93 4(3) . . . . ? C95 C94 C93 F93 178(2) . . . . ? C95X C94 C93 F93 146(2) . . . . ? C93X C94 C93 F93 84(2) . . . . ? F94X C94 C93 F93 33(2) . . . . ? C94X C94 C93 C92 -93.6(14) . . . . ? F94 C94 C93 C92 -174(3) . . . . ? C95 C94 C93 C92 0.0 . . . . ? C95X C94 C93 C92 -32.2(9) . . . . ? C93X C94 C93 C92 -94.0(19) . . . . ? F94X C94 C93 C92 -145.0(16) . . . . ? C94X C94 C93 C92X -74.6(17) . . . . ? F94 C94 C93 C92X -155(3) . . . . ? C95 C94 C93 C92X 19.0(12) . . . . ? C95X C94 C93 C92X -13.2(17) . . . . ? C93X C94 C93 C92X -75(2) . . . . ? F94X C94 C93 C92X -126.0(19) . . . . ? F94 C94 C93 C94X -81(2) . . . . ? C95 C94 C93 C94X 93.6(14) . . . . ? C95X C94 C93 C94X 61.4(12) . . . . ? C93X C94 C93 C94X -0.4(15) . . . . ? F94X C94 C93 C94X -51.3(15) . . . . ? C94X C94 C93 F93X 57.1(16) . . . . ? F94 C94 C93 F93X -24(3) . . . . ? C95 C94 C93 F93X 150.7(16) . . . . ? C95X C94 C93 F93X 118.5(16) . . . . ? C93X C94 C93 F93X 56.7(18) . . . . ? F94X C94 C93 F93X 5.7(17) . . . . ? F94 C94 C94X C95X -117.1(19) . . . . ? C95 C94 C94X C95X 0.9(7) . . . . ? C93 C94 C94X C95X 120.7(6) . . . . ? C93X C94 C94X C95X 120.9(2) . . . . ? F94X C94 C94X C95X -120.1(11) . . . . ? F94 C94 C94X C93X 122.1(19) . . . . ? C95 C94 C94X C93X -120.0(7) . . . . ? C93 C94 C94X C93X -0.2(7) . . . . ? C95X C94 C94X C93X -120.9(2) . . . . ? F94X C94 C94X C93X 119.1(12) . . . . ? F94 C94 C94X F94X 3(3) . . . . ? C95 C94 C94X F94X 120.9(10) . . . . ? C93 C94 C94X F94X -119.2(10) . . . . ? C95X C94 C94X F94X 120.1(11) . . . . ? C93X C94 C94X F94X -119.1(12) . . . . ? C95 C94 C94X F94 118(2) . . . . ? C93 C94 C94X F94 -122(2) . . . . ? C95X C94 C94X F94 117(2) . . . . ? C93X C94 C94X F94 -122(2) . . . . ? F94X C94 C94X F94 -3(3) . . . . ? F94 C94 C94X C93 122(2) . . . . ? C95 C94 C94X C93 -119.82(14) . . . . ? C95X C94 C94X C93 -120.7(6) . . . . ? C93X C94 C94X C93 0.2(7) . . . . ? F94X C94 C94X C93 119.2(10) . . . . ? F94 C94 C94X C95 -118(2) . . . . ? C93 C94 C94X C95 119.82(13) . . . . ? C95X C94 C94X C95 -0.9(7) . . . . ? C93X C94 C94X C95 120.0(7) . . . . ? F94X C94 C94X C95 -120.9(10) . . . . ? C93X C93 C94X C94 -179.6(16) . . . . ? F93 C93 C94X C94 -109.7(19) . . . . ? C92 C93 C94X C94 103.6(13) . . . . ? C92X C93 C94X C94 118.6(14) . . . . ? F93X C93 C94X C94 -131.6(14) . . . . ? C93X C93 C94X C95X 113.1(15) . . . . ? F93 C93 C94X C95X -177.0(14) . . . . ? C92 C93 C94X C95X 36.2(13) . . . . ? C94 C93 C94X C95X -67.3(13) . . . . ? C92X C93 C94X C95X 51.3(14) . . . . ? F93X C93 C94X C95X 161.1(10) . . . . ? F93 C93 C94X C93X 69.9(19) . . . . ? C92 C93 C94X C93X -77(2) . . . . ? C94 C93 C94X C93X 179.6(16) . . . . ? C92X C93 C94X C93X -61.8(17) . . . . ? F93X C93 C94X C93X 48.0(15) . . . . ? C93X C93 C94X F94X -98(2) . . . . ? F93 C93 C94X F94X -29(2) . . . . ? C92 C93 C94X F94X -175.3(14) . . . . ? C94 C93 C94X F94X 81.2(17) . . . . ? C92X C93 C94X F94X -160.2(16) . . . . ? F93X C93 C94X F94X -50.4(18) . . . . ? C93X C93 C94X F94 -128(2) . . . . ? F93 C93 C94X F94 -59(2) . . . . ? C92 C93 C94X F94 154.6(17) . . . . ? C94 C93 C94X F94 51.1(18) . . . . ? C92X C93 C94X F94 169.7(18) . . . . ? F93X C93 C94X F94 -80.5(18) . . . . ? C93X C93 C94X C95 133.7(16) . . . . ? F93 C93 C94X C95 -156.4(16) . . . . ? C92 C93 C94X C95 56.8(12) . . . . ? C94 C93 C94X C95 -46.7(8) . . . . ? C92X C93 C94X C95 71.9(13) . . . . ? F93X C93 C94X C95 -178.3(11) . . . . ? C95X C95 C94X C94 178.0(16) . . . . ? F95 C95 C94X C94 103(2) . . . . ? C96 C95 C94X C94 -106.6(13) . . . . ? C96X C95 C94X C94 -122.9(14) . . . . ? F95X C95 C94X C94 129.0(16) . . . . ? F95 C95 C94X C95X -75(2) . . . . ? C96 C95 C94X C95X 75.4(18) . . . . ? C94 C95 C94X C95X -178.0(16) . . . . ? C96X C95 C94X C95X 59.1(13) . . . . ? F95X C95 C94X C95X -49.0(14) . . . . ? C95X C95 C94X C93X -112.2(13) . . . . ? F95 C95 C94X C93X 172.8(17) . . . . ? C96 C95 C94X C93X -36.8(12) . . . . ? C94 C95 C94X C93X 69.8(15) . . . . ? C96X C95 C94X C93X -53.1(12) . . . . ? F95X C95 C94X C93X -161.2(11) . . . . ? C95X C95 C94X F94X 101(2) . . . . ? F95 C95 C94X F94X 26(2) . . . . ? C96 C95 C94X F94X 176.8(15) . . . . ? C94 C95 C94X F94X -76.7(18) . . . . ? C96X C95 C94X F94X 160.4(16) . . . . ? F95X C95 C94X F94X 52.4(19) . . . . ? C95X C95 C94X F94 125(2) . . . . ? F95 C95 C94X F94 50(2) . . . . ? C96 C95 C94X F94 -159.4(18) . . . . ? C94 C95 C94X F94 -53(2) . . . . ? C96X C95 C94X F94 -175.7(19) . . . . ? F95X C95 C94X F94 76(2) . . . . ? C95X C95 C94X C93 -130.9(14) . . . . ? F95 C95 C94X C93 154.1(19) . . . . ? C96 C95 C94X C93 -55.5(12) . . . . ? C94 C95 C94X C93 51.1(11) . . . . ? C96X C95 C94X C93 -71.8(12) . . . . ? F95X C95 C94X C93 -179.9(13) . . . . ? F95 C95 C95X F95X -8(3) . . . . ? C96 C95 C95X F95X 120.0(10) . . . . ? C94 C95 C95X F95X -120.1(11) . . . . ? C96X C95 C95X F95X 120.0(12) . . . . ? C94X C95 C95X F95X -121.1(13) . . . . ? F95 C95 C95X C94X 113.4(19) . . . . ? C96 C95 C95X C94X -118.9(9) . . . . ? C94 C95 C95X C94X 1.0(7) . . . . ? C96X C95 C95X C94X -118.9(3) . . . . ? F95X C95 C95X C94X 121.1(13) . . . . ? F95 C95 C95X C96X -127.6(19) . . . . ? C96 C95 C95X C96X 0.0(7) . . . . ? C94 C95 C95X C96X 119.9(6) . . . . ? F95X C95 C95X C96X -120.0(12) . . . . ? C94X C95 C95X C96X 118.9(3) . . . . ? F95 C95 C95X C94 112(2) . . . . ? C96 C95 C95X C94 -119.86(16) . . . . ? C96X C95 C95X C94 -119.9(6) . . . . ? F95X C95 C95X C94 120.1(11) . . . . ? C94X C95 C95X C94 -1.0(7) . . . . ? C96 C95 C95X F95 128(2) . . . . ? C94 C95 C95X F95 -112(2) . . . . ? C96X C95 C95X F95 128(2) . . . . ? F95X C95 C95X F95 8(3) . . . . ? C94X C95 C95X F95 -113.4(19) . . . . ? F95 C95 C95X C96 -128(2) . . . . ? C94 C95 C95X C96 119.86(16) . . . . ? C96X C95 C95X C96 0.0(7) . . . . ? F95X C95 C95X C96 -120.0(10) . . . . ? C94X C95 C95X C96 118.9(9) . . . . ? C94 C94X C95X C95 -1.7(13) . . . . ? C93X C94X C95X C95 80.1(16) . . . . ? F94X C94X C95X C95 -93(2) . . . . ? F94 C94X C95X C95 -60(2) . . . . ? C93 C94X C95X C95 54.4(16) . . . . ? C94 C94X C95X F95X 94(2) . . . . ? C93X C94X C95X F95X 176.1(17) . . . . ? F94X C94X C95X F95X 3(2) . . . . ? F94 C94X C95X F95X 36(2) . . . . ? C93 C94X C95X F95X 150.5(18) . . . . ? C95 C94X C95X F95X 96(2) . . . . ? C94 C94X C95X C96X -81.8(14) . . . . ? C93X C94X C95X C96X 0.0 . . . . ? F94X C94X C95X C96X -173.5(17) . . . . ? F94 C94X C95X C96X -139.9(19) . . . . ? C93 C94X C95X C96X -25.7(9) . . . . ? C95 C94X C95X C96X -80.1(16) . . . . ? C93X C94X C95X C94 81.8(14) . . . . ? F94X C94X C95X C94 -92(2) . . . . ? F94 C94X C95X C94 -58(2) . . . . ? C93 C94X C95X C94 56.1(12) . . . . ? C95 C94X C95X C94 1.7(13) . . . . ? C94 C94X C95X F95 63(3) . . . . ? C93X C94X C95X F95 145(2) . . . . ? F94X C94X C95X F95 -29(3) . . . . ? F94 C94X C95X F95 5(3) . . . . ? C93 C94X C95X F95 119(3) . . . . ? C95 C94X C95X F95 65(3) . . . . ? C94 C94X C95X C96 -62.3(15) . . . . ? C93X C94X C95X C96 19.5(10) . . . . ? F94X C94X C95X C96 -153.9(17) . . . . ? F94 C94X C95X C96 -120(2) . . . . ? C93 C94X C95X C96 -6.1(14) . . . . ? C95 C94X C95X C96 -60.6(14) . . . . ? C94X C94 C95X C95 178.2(14) . . . . ? F94 C94 C95X C95 -109(2) . . . . ? C93 C94 C95X C95 105.2(14) . . . . ? C93X C94 C95X C95 126.8(13) . . . . ? F94X C94 C95X C95 -135.0(15) . . . . ? C94X C94 C95X F95X -104(2) . . . . ? F94 C94 C95X F95X -31(3) . . . . ? C95 C94 C95X F95X 77.9(19) . . . . ? C93 C94 C95X F95X -176.8(17) . . . . ? C93X C94 C95X F95X -155.3(17) . . . . ? F94X C94 C95X F95X -57.1(19) . . . . ? F94 C94 C95X C94X 73(2) . . . . ? C95 C94 C95X C94X -178.2(14) . . . . ? C93 C94 C95X C94X -73.0(15) . . . . ? C93X C94 C95X C94X -51.4(10) . . . . ? F94X C94 C95X C94X 46.8(13) . . . . ? C94X C94 C95X C96X 113.2(11) . . . . ? F94 C94 C95X C96X -174(2) . . . . ? C95 C94 C95X C96X -65.0(15) . . . . ? C93 C94 C95X C96X 40.3(12) . . . . ? C93X C94 C95X C96X 61.8(11) . . . . ? F94X C94 C95X C96X 160.0(10) . . . . ? C94X C94 C95X F95 -125(3) . . . . ? F94 C94 C95X F95 -53(3) . . . . ? C95 C94 C95X F95 57(2) . . . . ? C93 C94 C95X F95 162(2) . . . . ? C93X C94 C95X F95 -177(2) . . . . ? F94X C94 C95X F95 -78(2) . . . . ? C94X C94 C95X C96 128.0(12) . . . . ? F94 C94 C95X C96 -159(2) . . . . ? C95 C94 C95X C96 -50.2(11) . . . . ? C93 C94 C95X C96 55.0(12) . . . . ? C93X C94 C95X C96 76.6(11) . . . . ? F94X C94 C95X C96 174.8(11) . . . . ? C91 C96 C95X C95 -108.6(13) . . . . ? C91X C96 C95X C95 -119.0(15) . . . . ? C97 C96 C95X C95 106.0(18) . . . . ? C95 C96 C95X F95X -74.5(17) . . . . ? C91 C96 C95X F95X 176.9(15) . . . . ? C91X C96 C95X F95X 166.5(16) . . . . ? C97 C96 C95X F95X 31(2) . . . . ? C95 C96 C95X C94X 83.1(16) . . . . ? C91 C96 C95X C94X -25.5(13) . . . . ? C91X C96 C95X C94X -35.9(16) . . . . ? C97 C96 C95X C94X -171.0(10) . . . . ? C95 C96 C95X C96X -180(2) . . . . ? C91 C96 C95X C96X 72(3) . . . . ? C91X C96 C95X C96X 61(2) . . . . ? C97 C96 C95X C96X -74(2) . . . . ? C95 C96 C95X C94 54.7(11) . . . . ? C91 C96 C95X C94 -53.9(13) . . . . ? C91X C96 C95X C94 -64.3(14) . . . . ? C97 C96 C95X C94 160.6(12) . . . . ? C95 C96 C95X F95 -47.0(18) . . . . ? C91 C96 C95X F95 -155.6(17) . . . . ? C91X C96 C95X F95 -166.0(18) . . . . ? C97 C96 C95X F95 59(2) . . . . ? C95 C95X C96X C91X -92.8(15) . . . . ? F95X C95X C96X C91X -176.2(17) . . . . ? C94X C95X C96X C91X 0.0 . . . . ? C94 C95X C96X C91X -33.9(8) . . . . ? F95 C95X C96X C91X -145(2) . . . . ? C96 C95X C96X C91X -93(3) . . . . ? F95X C95X C96X C95 -83(2) . . . . ? C94X C95X C96X C95 92.8(15) . . . . ? C94 C95X C96X C95 58.9(13) . . . . ? F95 C95X C96X C95 -52(2) . . . . ? C96 C95X C96X C95 0(2) . . . . ? C95 C95X C96X C91 -78.3(18) . . . . ? F95X C95X C96X C91 -161.6(19) . . . . ? C94X C95X C96X C91 14.5(12) . . . . ? C94 C95X C96X C91 -19.4(16) . . . . ? F95 C95X C96X C91 -130(2) . . . . ? C96 C95X C96X C91 -78(3) . . . . ? C95 C95X C96X C97 80.2(17) . . . . ? F95X C95X C96X C97 -3.2(18) . . . . ? C94X C95X C96X C97 173.0(12) . . . . ? C94 C95X C96X C97 139.0(13) . . . . ? F95 C95X C96X C97 28(2) . . . . ? C96 C95X C96X C97 80(3) . . . . ? C95X C95 C96X C91X 103.8(13) . . . . ? F95 C95 C96X C91X 179(3) . . . . ? C96 C95 C96X C91X -76(2) . . . . ? C94 C95 C96X C91X 29.3(14) . . . . ? F95X C95 C96X C91X 156.0(13) . . . . ? C94X C95 C96X C91X 55.9(12) . . . . ? F95 C95 C96X C95X 76(3) . . . . ? C96 C95 C96X C95X -179.9(19) . . . . ? C94 C95 C96X C95X -74.5(16) . . . . ? F95X C95 C96X C95X 52.2(16) . . . . ? C94X C95 C96X C95X -47.9(10) . . . . ? C95X C95 C96X C91 117.2(15) . . . . ? F95 C95 C96X C91 -167(3) . . . . ? C96 C95 C96X C91 -63(2) . . . . ? C94 C95 C96X C91 42.7(17) . . . . ? F95X C95 C96X C91 169.4(15) . . . . ? C94X C95 C96X C91 69.4(14) . . . . ? C95X C95 C96X C97 -112.3(15) . . . . ? F95 C95 C96X C97 -37(3) . . . . ? C96 C95 C96X C97 68(2) . . . . ? C94 C95 C96X C97 173.2(11) . . . . ? F95X C95 C96X C97 -60.1(17) . . . . ? C94X C95 C96X C97 -160.2(12) . . . . ? C96 C91 C96X C91X 177(3) . . . . ? C92 C91 C96X C91X 68(4) . . . . ? C92X C91 C96X C91X 53(3) . . . . ? B7 C91 C96X C91X -94(4) . . . . ? C96 C91 C96X C95X 98(2) . . . . ? C92 C91 C96X C95X -10.3(17) . . . . ? C92X C91 C96X C95X -25(2) . . . . ? B7 C91 C96X C95X -172.9(11) . . . . ? C96 C91 C96X C95 66(2) . . . . ? C92 C91 C96X C95 -42.3(17) . . . . ? C92X C91 C96X C95 -57.2(18) . . . . ? B7 C91 C96X C95 155.1(13) . . . . ? C96 C91 C96X C97 -60.6(19) . . . . ? C92 C91 C96X C97 -169.0(11) . . . . ? C92X C91 C96X C97 176.1(12) . . . . ? B7 C91 C96X C97 28(2) . . . . ? F92 C92 C91X C96X -163.6(14) . . . . ? C93 C92 C91X C96X -7.8(19) . . . . ? C91 C92 C91X C96X 96(4) . . . . ? C93X C92 C91X C96X -34(2) . . . . ? F92 C92 C91X C92X -75(3) . . . . ? C93 C92 C91X C92X 81(3) . . . . ? C91 C92 C91X C92X -176(3) . . . . ? C93X C92 C91X C92X 55(2) . . . . ? F92 C92 C91X C96 173.6(17) . . . . ? C93 C92 C91X C96 -31(2) . . . . ? C91 C92 C91X C96 73(3) . . . . ? C93X C92 C91X C96 -56(2) . . . . ? F92 C92 C91X B7 39(2) . . . . ? C93 C92 C91X B7 -164.9(9) . . . . ? C91 C92 C91X B7 -61(3) . . . . ? C93X C92 C91X B7 169.4(11) . . . . ? C95X C96X C91X C92 19.3(13) . . . . ? C95 C96X C91X C92 -14.6(18) . . . . ? C91 C96X C91X C92 -90(4) . . . . ? C97 C96X C91X C92 -153.3(18) . . . . ? C95X C96X C91X C92X 0.0 . . . . ? C95 C96X C91X C92X -33.9(9) . . . . ? C91 C96X C91X C92X -109(4) . . . . ? C97 C96X C91X C92X -172.6(13) . . . . ? C95X C96X C91X C96 106(2) . . . . ? C95 C96X C91X C96 72(2) . . . . ? C91 C96X C91X C96 -3(3) . . . . ? C97 C96X C91X C96 -67(2) . . . . ? C95X C96X C91X B7 175.0(12) . . . . ? C95 C96X C91X B7 141.1(14) . . . . ? C91 C96X C91X B7 66(3) . . . . ? C97 C96X C91X B7 2.4(13) . . . . ? C95 C96 C91X C92 30(2) . . . . ? C91 C96 C91X C92 -78(4) . . . . ? C97 C96 C91X C92 -177.6(17) . . . . ? C95X C96 C91X C92 56(2) . . . . ? C95 C96 C91X C96X -75(2) . . . . ? C91 C96 C91X C96X 177(3) . . . . ? C97 C96 C91X C96X 77(3) . . . . ? C95X C96 C91X C96X -48.6(16) . . . . ? C95 C96 C91X C92X 11.6(18) . . . . ? C91 C96 C91X C92X -97(4) . . . . ? C97 C96 C91X C92X 163.7(13) . . . . ? C95X C96 C91X C92X 37.8(17) . . . . ? C95 C96 C91X B7 165.5(9) . . . . ? C91 C96 C91X B7 57(3) . . . . ? C97 C96 C91X B7 -42(2) . . . . ? C95X C96 C91X B7 -168.4(10) . . . . ? F7 B7 C91X C92 125.3(14) . . . . ? C81 B7 C91X C92 -118.3(14) . . . . ? C71 B7 C91X C92 9.0(17) . . . . ? C91 B7 C91X C92 73(5) . . . . ? F7 B7 C91X C96X -32.2(12) . . . . ? C81 B7 C91X C96X 84.1(10) . . . . ? C71 B7 C91X C96X -148.6(8) . . . . ? C91 B7 C91X C96X -84(5) . . . . ? F7 B7 C91X C92X 142.8(8) . . . . ? C81 B7 C91X C92X -100.9(9) . . . . ? C71 B7 C91X C92X 26.4(12) . . . . ? C91 B7 C91X C92X 91(5) . . . . ? F7 B7 C91X C96 -12.2(16) . . . . ? C81 B7 C91X C96 104.2(14) . . . . ? C71 B7 C91X C96 -128.6(13) . . . . ? C91 B7 C91X C96 -64(4) . . . . ? C92 C91X C92X F92 73(3) . . . . ? C96X C91X C92X F92 175.0(14) . . . . ? C96 C91X C92X F92 151.8(19) . . . . ? B7 C91X C92X F92 0.0(12) . . . . ? C92 C91X C92X C93X -102(3) . . . . ? C96X C91X C92X C93X 0.0 . . . . ? C96 C91X C92X C93X -23.1(11) . . . . ? B7 C91X C92X C93X -175.0(12) . . . . ? C92 C91X C92X C93 -72(3) . . . . ? C96X C91X C92X C93 29.2(10) . . . . ? C96 C91X C92X C93 6.1(17) . . . . ? B7 C91X C92X C93 -145.8(15) . . . . ? C92 C91X C92X C91 5(3) . . . . ? C96X C91X C92X C91 106(4) . . . . ? C96 C91X C92X C91 83(4) . . . . ? B7 C91X C92X C91 -69(3) . . . . ? C93X C93 C92X F92 104.7(19) . . . . ? F93 C93 C92X F92 31(2) . . . . ? C92 C93 C92X F92 -76(3) . . . . ? C94 C93 C92X F92 -169.6(12) . . . . ? C94X C93 C92X F92 159.1(13) . . . . ? F93X C93 C92X F92 53.3(18) . . . . ? F93 C93 C92X C93X -73(2) . . . . ? C92 C93 C92X C93X 180(2) . . . . ? C94 C93 C92X C93X 86(2) . . . . ? C94X C93 C92X C93X 54.4(14) . . . . ? F93X C93 C92X C93X -51.4(14) . . . . ? C93X C93 C92X C91X -107.1(14) . . . . ? F93 C93 C92X C91X 179.5(17) . . . . ? C92 C93 C92X C91X 73(3) . . . . ? C94 C93 C92X C91X -21.4(16) . . . . ? C94X C93 C92X C91X -52.7(14) . . . . ? F93X C93 C92X C91X -158.5(11) . . . . ? C93X C93 C92X C91 -120.1(16) . . . . ? F93 C93 C92X C91 166.5(19) . . . . ? C92 C93 C92X C91 60(2) . . . . ? C94 C93 C92X C91 -34(2) . . . . ? C94X C93 C92X C91 -65.7(17) . . . . ? F93X C93 C92X C91 -171.5(13) . . . . ? C96 C91 C92X F92 167.9(12) . . . . ? C92 C91 C92X F92 67(3) . . . . ? C96X C91 C92X F92 -173.7(12) . . . . ? B7 C91 C92X F92 -25(2) . . . . ? C96 C91 C92X C93X 6.6(18) . . . . ? C92 C91 C92X C93X -94(3) . . . . ? C96X C91 C92X C93X 25(2) . . . . ? B7 C91 C92X C93X 173.6(10) . . . . ? C96 C91 C92X C91X -75(3) . . . . ? C92 C91 C92X C91X -175(3) . . . . ? C96X C91 C92X C91X -56(3) . . . . ? B7 C91 C92X C91X 92(4) . . . . ? C96 C91 C92X C93 34(2) . . . . ? C92 C91 C92X C93 -67(3) . . . . ? C96X C91 C92X C93 52(2) . . . . ? B7 C91 C92X C93 -159.4(14) . . . . ? F93 C93 C93X F93X 3.1(19) . . . . ? C92 C93 C93X F93X -118.7(8) . . . . ? C94 C93 C93X F93X 121.1(8) . . . . ? C92X C93 C93X F93X -118.6(11) . . . . ? C94X C93 C93X F93X 121.4(13) . . . . ? F93 C93 C93X C92X 121.7(13) . . . . ? C92 C93 C93X C92X -0.1(7) . . . . ? C94 C93 C93X C92X -120.3(8) . . . . ? C94X C93 C93X C92X -120.0(3) . . . . ? F93X C93 C93X C92X 118.6(11) . . . . ? F93 C93 C93X C94X -118.2(13) . . . . ? C92 C93 C93X C94X 120.0(8) . . . . ? C94 C93 C93X C94X -0.2(8) . . . . ? C92X C93 C93X C94X 120.0(3) . . . . ? F93X C93 C93X C94X -121.4(13) . . . . ? C92 C93 C93X F93 -121.8(14) . . . . ? C94 C93 C93X F93 118.0(14) . . . . ? C92X C93 C93X F93 -121.7(13) . . . . ? C94X C93 C93X F93 118.2(13) . . . . ? F93X C93 C93X F93 -3.1(19) . . . . ? F93 C93 C93X C92 121.8(14) . . . . ? C94 C93 C93X C92 -120.21(15) . . . . ? C92X C93 C93X C92 0.1(7) . . . . ? C94X C93 C93X C92 -120.0(8) . . . . ? F93X C93 C93X C92 118.7(8) . . . . ? F93 C93 C93X C94 -118.0(14) . . . . ? C92 C93 C93X C94 120.21(15) . . . . ? C92X C93 C93X C94 120.3(8) . . . . ? C94X C93 C93X C94 0.2(8) . . . . ? F93X C93 C93X C94 -121.1(8) . . . . ? F92 C92X C93X C93 -88.4(19) . . . . ? C91X C92X C93X C93 86.7(16) . . . . ? C91 C92X C93X C93 73(2) . . . . ? F92 C92X C93X F93X 3.4(16) . . . . ? C91X C92X C93X F93X 178.5(15) . . . . ? C93 C92X C93X F93X 92(2) . . . . ? C91 C92X C93X F93X 164.4(18) . . . . ? F92 C92X C93X C94X -175.1(14) . . . . ? C91X C92X C93X C94X 0.0 . . . . ? C93 C92X C93X C94X -86.7(16) . . . . ? C91 C92X C93X C94X -14.2(12) . . . . ? F92 C92X C93X F93 -26.3(16) . . . . ? C91X C92X C93X F93 148.9(14) . . . . ? C93 C92X C93X F93 62.2(18) . . . . ? C91 C92X C93X F93 134.7(18) . . . . ? F92 C92X C93X C92 -89(3) . . . . ? C91X C92X C93X C92 86(3) . . . . ? C93 C92X C93X C92 0(2) . . . . ? C91 C92X C93X C92 72(3) . . . . ? F92 C92X C93X C94 -143.0(14) . . . . ? C91X C92X C93X C94 32.1(8) . . . . ? C93 C92X C93X C94 -54.6(13) . . . . ? C91 C92X C93X C94 18.0(16) . . . . ? C94 C94X C93X C93 0.4(15) . . . . ? C95X C94X C93X C93 -78.5(18) . . . . ? F94X C94X C93X C93 95(2) . . . . ? F94 C94X C93X C93 59(2) . . . . ? C95 C94X C93X C93 -51.1(18) . . . . ? C94 C94X C93X F93X -99.6(17) . . . . ? C95X C94X C93X F93X -178.5(15) . . . . ? F94X C94X C93X F93X -4.9(18) . . . . ? F94 C94X C93X F93X -41(2) . . . . ? C93 C94X C93X F93X -100(2) . . . . ? C95 C94X C93X F93X -151.1(15) . . . . ? C94 C94X C93X C92X 78.9(13) . . . . ? C95X C94X C93X C92X 0.0 . . . . ? F94X C94X C93X C92X 173.6(17) . . . . ? F94 C94X C93X C92X 137.3(19) . . . . ? C93 C94X C93X C92X 78.5(18) . . . . ? C95 C94X C93X C92X 27.3(8) . . . . ? C94 C94X C93X F93 -69.2(18) . . . . ? C95X C94X C93X F93 -148.1(16) . . . . ? F94X C94X C93X F93 25.5(19) . . . . ? F94 C94X C93X F93 -11(2) . . . . ? C93 C94X C93X F93 -70(2) . . . . ? C95 C94X C93X F93 -120.7(16) . . . . ? C94 C94X C93X C92 62.4(15) . . . . ? C95X C94X C93X C92 -16.4(11) . . . . ? F94X C94X C93X C92 157.1(18) . . . . ? F94 C94X C93X C92 121(2) . . . . ? C93 C94X C93X C92 62.0(16) . . . . ? C95 C94X C93X C92 10.9(15) . . . . ? C95X C94X C93X C94 -78.9(13) . . . . ? F94X C94X C93X C94 94.7(19) . . . . ? F94 C94X C93X C94 58.4(19) . . . . ? C93 C94X C93X C94 -0.4(15) . . . . ? C95 C94X C93X C94 -51.5(10) . . . . ? F92 C92 C93X C93 -112.0(19) . . . . ? C91X C92 C93X C93 110.8(18) . . . . ? C91 C92 C93X C93 98.8(17) . . . . ? F92 C92 C93X F93X -28(2) . . . . ? C91X C92 C93X F93X -165.5(15) . . . . ? C93 C92 C93X F93X 83.7(19) . . . . ? C91 C92 C93X F93X -177.5(13) . . . . ? F92 C92 C93X C92X 68(3) . . . . ? C91X C92 C93X C92X -69(3) . . . . ? C93 C92 C93X C92X 180(3) . . . . ? C91 C92 C93X C92X -81(3) . . . . ? F92 C92 C93X C94X 169.3(11) . . . . ? C91X C92 C93X C94X 32.1(19) . . . . ? C93 C92 C93X C94X -78.7(17) . . . . ? C91 C92 C93X C94X 20.1(15) . . . . ? F92 C92 C93X F93 -54.7(19) . . . . ? C91X C92 C93X F93 168.0(16) . . . . ? C93 C92 C93X F93 57.2(17) . . . . ? C91 C92 C93X F93 156.0(14) . . . . ? F92 C92 C93X C94 -163.3(13) . . . . ? C91X C92 C93X C94 59.5(17) . . . . ? C93 C92 C93X C94 -51.3(12) . . . . ? C91 C92 C93X C94 47.5(15) . . . . ? C94X C94 C93X C93 -179.6(16) . . . . ? F94 C94 C93X C93 112(3) . . . . ? C95 C94 C93X C93 -99.7(17) . . . . ? C95X C94 C93X C93 -125.6(16) . . . . ? F94X C94 C93X C93 133.5(19) . . . . ? C94X C94 C93X F93X 99.1(18) . . . . ? F94 C94 C93X F93X 31(3) . . . . ? C95 C94 C93X F93X 179.0(13) . . . . ? C93 C94 C93X F93X -81.4(19) . . . . ? C95X C94 C93X F93X 153.0(14) . . . . ? F94X C94 C93X F93X 52.1(18) . . . . ? C94X C94 C93X C92X -115.1(10) . . . . ? F94 C94 C93X C92X 177(2) . . . . ? C95 C94 C93X C92X -35.2(13) . . . . ? C93 C94 C93X C92X 64.5(19) . . . . ? C95X C94 C93X C92X -61.2(12) . . . . ? F94X C94 C93X C92X -162.0(11) . . . . ? F94 C94 C93X C94X -68(2) . . . . ? C95 C94 C93X C94X 79.9(16) . . . . ? C93 C94 C93X C94X 179.6(16) . . . . ? C95X C94 C93X C94X 53.9(10) . . . . ? F94X C94 C93X C94X -46.9(13) . . . . ? C94X C94 C93X F93 121.4(17) . . . . ? F94 C94 C93X F93 53(3) . . . . ? C95 C94 C93X F93 -158.7(15) . . . . ? C93 C94 C93X F93 -59.0(18) . . . . ? C95X C94 C93X F93 175.3(15) . . . . ? F94X C94 C93X F93 74.5(17) . . . . ? C94X C94 C93X C92 -127.1(12) . . . . ? F94 C94 C93X C92 165(2) . . . . ? C95 C94 C93X C92 -47.2(15) . . . . ? C93 C94 C93X C92 52.5(14) . . . . ? C95X C94 C93X C92 -73.1(13) . . . . ? F94X C94 C93X C92 -174.0(13) . . . . ? C91X C92 F92 C92X 77(4) . . . . ? C93 C92 F92 C92X -80(4) . . . . ? C91 C92 F92 C92X 93(4) . . . . ? C93X C92 F92 C92X -54(3) . . . . ? C93X C92X F92 C92 103(4) . . . . ? C91X C92X F92 C92 -72(4) . . . . ? C93 C92X F92 C92 74(3) . . . . ? C91 C92X F92 C92 -59(3) . . . . ? C93X C93 F93 F93X -7(4) . . . . ? C92 C93 F93 F93X 81(4) . . . . ? C94 C93 F93 F93X -97(4) . . . . ? C92X C93 F93 F93X 62(4) . . . . ? C94X C93 F93 F93X -64(4) . . . . ? C92 C93 F93 C93X 88(2) . . . . ? C94 C93 F93 C93X -91(2) . . . . ? C92X C93 F93 C93X 69(2) . . . . ? C94X C93 F93 C93X -57.5(19) . . . . ? F93X C93 F93 C93X 7(4) . . . . ? C93 C93X F93 F93X 173(4) . . . . ? C92X C93X F93 F93X 106(3) . . . . ? C94X C93X F93 F93X -104(3) . . . . ? C92 C93X F93 F93X 120(3) . . . . ? C94 C93X F93 F93X -133(3) . . . . ? F93X C93X F93 C93 -173(4) . . . . ? C92X C93X F93 C93 -67(2) . . . . ? C94X C93X F93 C93 83(2) . . . . ? C92 C93X F93 C93 -53(2) . . . . ? C94 C93X F93 C93 53.6(18) . . . . ? C94X C94 F94 F94X -5(5) . . . . ? C95 C94 F94 F94X -98(5) . . . . ? C93 C94 F94 F94X 77(5) . . . . ? C95X C94 F94 F94X -67(5) . . . . ? C93X C94 F94 F94X 50(6) . . . . ? C95 C94 F94 C94X -92(2) . . . . ? C93 C94 F94 C94X 82(2) . . . . ? C95X C94 F94 C94X -61.5(17) . . . . ? C93X C94 F94 C94X 55.8(16) . . . . ? F94X C94 F94 C94X 5(5) . . . . ? C94 C94X F94 F94X 174(5) . . . . ? C95X C94X F94 F94X -116(4) . . . . ? C93X C94X F94 F94X 103(4) . . . . ? C93 C94X F94 F94X 124(4) . . . . ? C95 C94X F94 F94X -138(4) . . . . ? C95X C94X F94 C94 69.7(19) . . . . ? C93X C94X F94 C94 -72(2) . . . . ? F94X C94X F94 C94 -174(5) . . . . ? C93 C94X F94 C94 -50.6(18) . . . . ? C95 C94X F94 C94 47.8(16) . . . . ? C95X C95 F95 F95X 14(6) . . . . ? C96 C95 F95 F95X -78(7) . . . . ? C94 C95 F95 F95X 97(5) . . . . ? C96X C95 F95 F95X -54(7) . . . . ? C94X C95 F95 F95X 67(6) . . . . ? C96 C95 F95 C95X -93(3) . . . . ? C94 C95 F95 C95X 83(2) . . . . ? C96X C95 F95 C95X -68(3) . . . . ? F95X C95 F95 C95X -14(6) . . . . ? C94X C95 F95 C95X 53.0(15) . . . . ? C95 C95X F95 F95X -164(6) . . . . ? C94X C95X F95 F95X 109(5) . . . . ? C96X C95X F95 F95X -105(6) . . . . ? C94 C95X F95 F95X 137(5) . . . . ? C96 C95X F95 F95X -119(5) . . . . ? F95X C95X F95 C95 164(6) . . . . ? C94X C95X F95 C95 -88(2) . . . . ? C96X C95X F95 C95 59(2) . . . . ? C94 C95X F95 C95 -59.3(19) . . . . ? C96 C95X F95 C95 45.2(18) . . . . ? C93 F93 F93X C93X 3.1(19) . . . . ? C93X F93 F93X C93 -3.1(19) . . . . ? C93 C93X F93X F93 -7(4) . . . . ? C92X C93X F93X F93 -87(3) . . . . ? C94X C93X F93X F93 91(3) . . . . ? C92 C93X F93X F93 -71(4) . . . . ? C94 C93X F93X F93 55(4) . . . . ? C92X C93X F93X C93 -81(2) . . . . ? C94X C93X F93X C93 98(2) . . . . ? F93 C93X F93X C93 7(4) . . . . ? C92 C93X F93X C93 -64(2) . . . . ? C94 C93X F93X C93 62(2) . . . . ? C93X C93 F93X F93 172(5) . . . . ? C92 C93 F93X F93 -112(4) . . . . ? C94 C93 F93X F93 96(4) . . . . ? C92X C93 F93X F93 -126(4) . . . . ? C94X C93 F93X F93 122(4) . . . . ? F93 C93 F93X C93X -172(5) . . . . ? C92 C93 F93X C93X 76(2) . . . . ? C94 C93 F93X C93X -76(2) . . . . ? C92X C93 F93X C93X 62(2) . . . . ? C94X C93 F93X C93X -50.5(19) . . . . ? C94 F94 F94X C94X 3(3) . . . . ? C94X F94 F94X C94 -3(3) . . . . ? C94 C94X F94X F94 -5(5) . . . . ? C95X C94X F94X F94 79(5) . . . . ? C93X C94X F94X F94 -95(4) . . . . ? C93 C94X F94X F94 -67(4) . . . . ? C95 C94X F94X F94 49(5) . . . . ? C95X C94X F94X C94 83.8(18) . . . . ? C93X C94X F94X C94 -89.7(19) . . . . ? F94 C94X F94X C94 5(5) . . . . ? C93 C94X F94X C94 -62.2(16) . . . . ? C95 C94X F94X C94 54.6(14) . . . . ? C94X C94 F94X F94 174(6) . . . . ? C95 C94 F94X F94 98(5) . . . . ? C93 C94 F94X F94 -117(5) . . . . ? C95X C94 F94X F94 120(5) . . . . ? C93X C94 F94X F94 -135(5) . . . . ? F94 C94 F94X C94X -174(6) . . . . ? C95 C94 F94X C94X -76.1(17) . . . . ? C93 C94 F94X C94X 69.6(17) . . . . ? C95X C94 F94X C94X -53.4(15) . . . . ? C93X C94 F94X C94X 51.1(15) . . . . ? C95 F95 F95X C95X -8(3) . . . . ? C95X F95 F95X C95 8(3) . . . . ? C95 C95X F95X F95 15(6) . . . . ? C94X C95X F95X F95 -86(6) . . . . ? C96X C95X F95X F95 90(6) . . . . ? C94 C95X F95X F95 -50(6) . . . . ? C96 C95X F95X F95 71(6) . . . . ? C94X C95X F95X C95 -101(2) . . . . ? C96X C95X F95X C95 75.5(19) . . . . ? C94 C95X F95X C95 -64.3(17) . . . . ? F95 C95X F95X C95 -15(6) . . . . ? C96 C95X F95X C95 56.7(16) . . . . ? C95X C95 F95X F95 -164(6) . . . . ? C96 C95 F95X F95 119(6) . . . . ? C94 C95 F95X F95 -95(6) . . . . ? C96X C95 F95X F95 137(6) . . . . ? C94X C95 F95X F95 -118(6) . . . . ? F95 C95 F95X C95X 164(6) . . . . ? C96 C95 F95X C95X -77.3(19) . . . . ? C94 C95 F95X C95X 69.2(17) . . . . ? C96X C95 F95X C95X -59.6(18) . . . . ? C94X C95 F95X C95X 45.4(14) . . . . ? C95 C96 C97 C98 -78.1(13) . . . . ? C91 C96 C97 C98 112.9(14) . . . . ? C91X C96 C97 C98 129.1(17) . . . . ? C95X C96 C97 C98 -106.4(12) . . . . ? C95 C96 C97 C9C 103.6(13) . . . . ? C91 C96 C97 C9C -65(2) . . . . ? C91X C96 C97 C9C -49(2) . . . . ? C95X C96 C97 C9C 75.4(15) . . . . ? C95 C96 C97 C96X 81(3) . . . . ? C91 C96 C97 C96X -88(3) . . . . ? C91X C96 C97 C96X -71(3) . . . . ? C95X C96 C97 C96X 53(2) . . . . ? C91X C96X C97 C98 96.3(12) . . . . ? C95X C96X C97 C98 -76.4(14) . . . . ? C95 C96X C97 C98 -45.3(17) . . . . ? C91 C96X C97 C98 83.6(16) . . . . ? C91X C96X C97 C9C -90.2(12) . . . . ? C95X C96X C97 C9C 97.0(10) . . . . ? C95 C96X C97 C9C 128.2(12) . . . . ? C91 C96X C97 C9C -102.9(14) . . . . ? C91X C96X C97 C96 72(3) . . . . ? C95X C96X C97 C96 -101(3) . . . . ? C95 C96X C97 C96 -70(3) . . . . ? C91 C96X C97 C96 59(3) . . . . ? C9C C97 C98 C99 2.8(15) . . . . ? C96 C97 C98 C99 -175.7(10) . . . . ? C96X C97 C98 C99 176.2(10) . . . . ? C9C C97 C98 F98 -179.7(8) . . . . ? C96 C97 C98 F98 1.7(14) . . . . ? C96X C97 C98 F98 -6.3(17) . . . . ? C97 C98 C99 C9A -2.4(16) . . . . ? F98 C98 C99 C9A 179.9(9) . . . . ? C97 C98 C99 F99 178.7(10) . . . . ? F98 C98 C99 F99 1.1(13) . . . . ? F99 C99 C9A F9A 2.1(15) . . . . ? C98 C99 C9A F9A -176.8(8) . . . . ? F99 C99 C9A C9B 178.8(8) . . . . ? C98 C99 C9A C9B -0.1(15) . . . . ? C99 C9A C9B F9B -178.3(9) . . . . ? F9A C9A C9B F9B -1.6(13) . . . . ? C99 C9A C9B C9C 2.0(14) . . . . ? F9A C9A C9B C9C 178.8(8) . . . . ? F9B C9B C9C F9C 3.3(13) . . . . ? C9A C9B C9C F9C -177.0(8) . . . . ? F9B C9B C9C C97 178.7(8) . . . . ? C9A C9B C9C C97 -1.6(14) . . . . ? C98 C97 C9C F9C 174.6(8) . . . . ? C96 C97 C9C F9C -7.2(17) . . . . ? C96X C97 C9C F9C 0.4(13) . . . . ? C98 C97 C9C C9B -0.7(14) . . . . ? C96 C97 C9C C9B 177.4(11) . . . . ? C96X C97 C9C C9B -175.0(9) . . . . ? F10 B10 C101 C106 44.0(11) . . . . ? C111 B10 C101 C106 -71.4(10) . . . . ? C121 B10 C101 C106 159.3(7) . . . . ? F10 B10 C101 C102 -136.0(8) . . . . ? C111 B10 C101 C102 108.5(10) . . . . ? C121 B10 C101 C102 -20.8(12) . . . . ? C106 C101 C102 C103 -0.6(12) . . . . ? B10 C101 C102 C103 179.5(8) . . . . ? C106 C101 C102 F102 174.5(7) . . . . ? B10 C101 C102 F102 -5.4(12) . . . . ? F102 C102 C103 F103 4.4(12) . . . . ? C101 C102 C103 F103 179.6(8) . . . . ? F102 C102 C103 C104 -175.1(8) . . . . ? C101 C102 C103 C104 0.0(14) . . . . ? F103 C103 C104 C105 -179.1(8) . . . . ? C102 C103 C104 C105 0.5(13) . . . . ? F103 C103 C104 F104 0.4(13) . . . . ? C102 C103 C104 F104 179.9(8) . . . . ? F104 C104 C105 C106 -179.8(8) . . . . ? C103 C104 C105 C106 -0.4(15) . . . . ? F104 C104 C105 F105 -2.4(14) . . . . ? C103 C104 C105 F105 177.0(8) . . . . ? C104 C105 C106 C101 -0.2(14) . . . . ? F105 C105 C106 C101 -177.6(7) . . . . ? C104 C105 C106 C107 177.1(9) . . . . ? F105 C105 C106 C107 -0.3(12) . . . . ? C102 C101 C106 C105 0.6(11) . . . . ? B10 C101 C106 C105 -179.4(8) . . . . ? C102 C101 C106 C107 -176.5(8) . . . . ? B10 C101 C106 C107 3.5(12) . . . . ? C105 C106 C107 C108 -81.2(11) . . . . ? C101 C106 C107 C108 96.0(10) . . . . ? C105 C106 C107 C10C 92.0(10) . . . . ? C101 C106 C107 C10C -90.8(11) . . . . ? C10C C107 C108 F108 -178.8(7) . . . . ? C106 C107 C108 F108 -5.1(12) . . . . ? C10C C107 C108 C109 -2.0(13) . . . . ? C106 C107 C108 C109 171.6(8) . . . . ? F108 C108 C109 C10A 178.1(8) . . . . ? C107 C108 C109 C10A 1.2(13) . . . . ? F108 C108 C109 F109 -2.8(11) . . . . ? C107 C108 C109 F109 -179.7(8) . . . . ? C108 C109 C10A C10B 2.0(14) . . . . ? F109 C109 C10A C10B -177.1(8) . . . . ? C108 C109 C10A F10A 175.6(7) . . . . ? F109 C109 C10A F10A -3.5(12) . . . . ? C109 C10A C10B C10C -4.3(15) . . . . ? F10A C10A C10B C10C -177.5(8) . . . . ? C109 C10A C10B F10B 178.8(8) . . . . ? F10A C10A C10B F10B 5.6(15) . . . . ? C10A C10B C10C F10C -173.5(9) . . . . ? F10B C10B C10C F10C 3.4(12) . . . . ? C10A C10B C10C C107 3.4(14) . . . . ? F10B C10B C10C C107 -179.7(8) . . . . ? C108 C107 C10C F10C 176.7(7) . . . . ? C106 C107 C10C F10C 3.1(12) . . . . ? C108 C107 C10C C10B -0.2(13) . . . . ? C106 C107 C10C C10B -173.8(8) . . . . ? F10 B10 C111 C112 -157.8(6) . . . . ? C101 B10 C111 C112 -42.3(10) . . . . ? C121 B10 C111 C112 84.8(10) . . . . ? F10 B10 C111 C116 20.5(11) . . . . ? C101 B10 C111 C116 136.0(8) . . . . ? C121 B10 C111 C116 -96.9(10) . . . . ? C116 C111 C112 C113 0.0(11) . . . . ? B10 C111 C112 C113 178.6(8) . . . . ? C116 C111 C112 F112 179.0(6) . . . . ? B10 C111 C112 F112 -2.4(10) . . . . ? F112 C112 C113 C114 -178.5(7) . . . . ? C111 C112 C113 C114 0.6(14) . . . . ? F112 C112 C113 F113 -1.0(11) . . . . ? C111 C112 C113 F113 178.1(6) . . . . ? F113 C113 C114 C115 -178.4(7) . . . . ? C112 C113 C114 C115 -1.0(14) . . . . ? F113 C113 C114 F114 0.6(13) . . . . ? C112 C113 C114 F114 178.0(7) . . . . ? C113 C114 C115 F115 178.3(8) . . . . ? F114 C114 C115 F115 -0.7(11) . . . . ? C113 C114 C115 C116 0.9(13) . . . . ? F114 C114 C115 C116 -178.2(7) . . . . ? F115 C115 C116 C111 -177.8(7) . . . . ? C114 C115 C116 C111 -0.4(12) . . . . ? F115 C115 C116 C117 1.0(11) . . . . ? C114 C115 C116 C117 178.4(7) . . . . ? C112 C111 C116 C115 0.0(10) . . . . ? B10 C111 C116 C115 -178.5(7) . . . . ? C112 C111 C116 C117 -178.7(7) . . . . ? B10 C111 C116 C117 2.8(12) . . . . ? C115 C116 C117 C118 64.7(11) . . . . ? C111 C116 C117 C118 -116.5(10) . . . . ? C115 C116 C117 C11C -119.1(10) . . . . ? C111 C116 C117 C11C 59.7(11) . . . . ? C11C C117 C118 C119 1.1(14) . . . . ? C116 C117 C118 C119 177.5(9) . . . . ? C11C C117 C118 F118 179.1(8) . . . . ? C116 C117 C118 F118 -4.5(13) . . . . ? F118 C118 C119 F119 0.8(14) . . . . ? C117 C118 C119 F119 178.8(9) . . . . ? F118 C118 C119 C11A -179.1(9) . . . . ? C117 C118 C119 C11A -1.1(15) . . . . ? F119 C119 C11A F11A -0.7(15) . . . . ? C118 C119 C11A F11A 179.2(9) . . . . ? F119 C119 C11A C11B -179.5(9) . . . . ? C118 C119 C11A C11B 0.4(15) . . . . ? F11A C11A C11B F11B -0.1(15) . . . . ? C119 C11A C11B F11B 178.7(9) . . . . ? F11A C11A C11B C11C -178.5(9) . . . . ? C119 C11A C11B C11C 0.3(15) . . . . ? F11B C11B C11C F11C 1.2(13) . . . . ? C11A C11B C11C F11C 179.5(9) . . . . ? F11B C11B C11C C117 -178.6(9) . . . . ? C11A C11B C11C C117 -0.3(15) . . . . ? C118 C117 C11C F11C 179.8(8) . . . . ? C116 C117 C11C F11C 3.4(13) . . . . ? C118 C117 C11C C11B -0.4(13) . . . . ? C116 C117 C11C C11B -176.8(9) . . . . ? F10 B10 C121 C122 -136.9(8) . . . . ? C111 B10 C121 C122 -19.6(13) . . . . ? C101 B10 C121 C122 107.9(10) . . . . ? F10 B10 C121 C126 49.4(11) . . . . ? C111 B10 C121 C126 166.8(8) . . . . ? C101 B10 C121 C126 -65.7(10) . . . . ? C126 C121 C122 F122 -178.0(8) . . . . ? B10 C121 C122 F122 8.0(13) . . . . ? C126 C121 C122 C123 1.5(13) . . . . ? B10 C121 C122 C123 -172.4(9) . . . . ? F122 C122 C123 C124 179.6(9) . . . . ? C121 C122 C123 C124 0.1(15) . . . . ? F122 C122 C123 F123 0.3(12) . . . . ? C121 C122 C123 F123 -179.3(7) . . . . ? F123 C123 C124 F124 -1.4(15) . . . . ? C122 C123 C124 F124 179.3(8) . . . . ? F123 C123 C124 C125 177.3(7) . . . . ? C122 C123 C124 C125 -2.0(15) . . . . ? C123 C124 C125 C126 2.4(14) . . . . ? F124 C124 C125 C126 -178.9(9) . . . . ? C123 C124 C125 F125 -178.6(8) . . . . ? F124 C124 C125 F125 0.1(13) . . . . ? C124 C125 C126 C121 -0.8(14) . . . . ? F125 C125 C126 C121 -179.7(8) . . . . ? C124 C125 C126 C127 176.4(8) . . . . ? F125 C125 C126 C127 -2.5(13) . . . . ? C122 C121 C126 C125 -1.1(13) . . . . ? B10 C121 C126 C125 173.1(8) . . . . ? C122 C121 C126 C127 -178.1(8) . . . . ? B10 C121 C126 C127 -3.9(13) . . . . ? C125 C126 C127 C128 -75.5(11) . . . . ? C121 C126 C127 C128 101.7(12) . . . . ? C125 C126 C127 C12C 103.3(10) . . . . ? C121 C126 C127 C12C -79.5(11) . . . . ? C12C C127 C128 F128 -177.5(8) . . . . ? C126 C127 C128 F128 1.4(13) . . . . ? C12C C127 C128 C129 1.8(14) . . . . ? C126 C127 C128 C129 -179.4(8) . . . . ? C127 C128 C129 F129 176.9(9) . . . . ? F128 C128 C129 F129 -3.8(12) . . . . ? C127 C128 C129 C12A -0.3(14) . . . . ? F128 C128 C129 C12A 178.9(8) . . . . ? F129 C129 C12A F12A 1.7(15) . . . . ? C128 C129 C12A F12A 178.9(8) . . . . ? F129 C129 C12A C12B -178.9(9) . . . . ? C128 C129 C12A C12B -1.7(15) . . . . ? F12A C12A C12B F12B -0.3(15) . . . . ? C129 C12A C12B F12B -179.7(9) . . . . ? F12A C12A C12B C12C -178.4(8) . . . . ? C129 C12A C12B C12C 2.2(16) . . . . ? C128 C127 C12C F12C 177.6(8) . . . . ? C126 C127 C12C F12C -1.3(14) . . . . ? C128 C127 C12C C12B -1.2(14) . . . . ? C126 C127 C12C C12B 179.9(8) . . . . ? C12A C12B C12C F12C -179.5(9) . . . . ? F12B C12B C12C F12C 2.3(13) . . . . ? C12A C12B C12C C127 -0.7(14) . . . . ? F12B C12B C12C C127 -178.8(8) . . . . ? _diffrn_measured_fraction_theta_max 0.918 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.918 _refine_diff_density_max 0.510 _refine_diff_density_min -0.469 _refine_diff_density_rms 0.130 #===END data_markh8 _database_code_depnum_ccdc_archive 'CCDC 288352' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Compound 4b' _chemical_formula_moiety 'C19 H15, C38 B2 F30 N3' _chemical_formula_structural '[Ph3C][N{CN-B(C6F5)3}2]' _chemical_formula_sum 'C57 H15 B2 F30 N3' _chemical_formula_weight 1333.34 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' N N 0.0061 0.0033 '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 20.132(4) _cell_length_b 9.1300(18) _cell_length_c 28.525(6) _cell_angle_alpha 90.00 _cell_angle_beta 107.92(3) _cell_angle_gamma 90.00 _cell_volume 4988.6(17) _cell_formula_units_Z 4 _cell_measurement_temperature 140(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.775 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2632 _exptl_absorpt_coefficient_mu 0.183 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-Axis-IIc' _diffrn_measurement_method 'image-plate oscillation photos' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 7531 _diffrn_reflns_av_R_equivalents 0.0712 _diffrn_reflns_av_sigmaI/netI 0.1334 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 25.35 _reflns_number_total 5117 _reflns_number_gt 2271 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'MSC R-Axis-II control software' _computing_cell_refinement 'DENZO (Otwinowski and Minor, 1985)' _computing_data_reduction 'DENZO, Scalepack (Otwinowski and Minor, 1985)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (SHELXTL, v.5, 1994)' _computing_publication_material 'XL (SHELXTL, v.5, 1997)' _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_details 'calc w=1/[\s^2^(Fo^2^)+(0.0924P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5117 _refine_ls_number_parameters 829 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1587 _refine_ls_R_factor_gt 0.0646 _refine_ls_wR_factor_ref 0.1883 _refine_ls_wR_factor_gt 0.1464 _refine_ls_goodness_of_fit_ref 0.943 _refine_ls_restrained_S_all 0.943 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.3247(5) 0.0069(9) 0.2283(3) 0.063(2) Uani 1 d . . . N2 N 0.4016(4) -0.0817(7) 0.3053(3) 0.049(2) Uani 1 d . . . N3 N 0.2086(5) 0.1109(7) 0.2133(2) 0.048(2) Uani 1 d . . . C1 C 0.3626(6) -0.0370(10) 0.2706(4) 0.056(3) Uani 1 d . . . C2 C 0.2645(6) 0.0633(10) 0.2233(3) 0.051(3) Uani 1 d . . . B1 B 0.4444(6) -0.1437(10) 0.3547(3) 0.041(3) Uani 1 d . . . B2 B 0.1368(6) 0.1831(11) 0.1961(3) 0.046(3) Uani 1 d . . . C11 C 0.5242(5) -0.1236(8) 0.3583(3) 0.043(2) Uani 1 d . . . C12 C 0.5524(5) -0.0209(8) 0.3336(3) 0.047(3) Uani 1 d . . . C13 C 0.6205(5) -0.0129(9) 0.3367(3) 0.047(2) Uani 1 d . . . C14 C 0.6669(5) -0.1053(9) 0.3668(3) 0.043(2) Uani 1 d . . . C15 C 0.6424(5) -0.2043(9) 0.3925(3) 0.049(2) Uani 1 d . . . C16 C 0.5742(6) -0.2101(9) 0.3885(3) 0.046(2) Uani 1 d . . . F12 F 0.5094(3) 0.0803(5) 0.30523(17) 0.0622(15) Uani 1 d . . . F13 F 0.6431(3) 0.0887(5) 0.31017(17) 0.0623(15) Uani 1 d . . . F14 F 0.7335(3) -0.0944(5) 0.36907(17) 0.0633(15) Uani 1 d . . . F15 F 0.6887(3) -0.2963(5) 0.42304(17) 0.0603(15) Uani 1 d . . . F16 F 0.5546(3) -0.3091(5) 0.41727(17) 0.0561(14) Uani 1 d . . . C21 C 0.4250(5) -0.3174(9) 0.3525(3) 0.046(2) Uani 1 d . . . C22 C 0.4015(5) -0.3961(9) 0.3841(4) 0.056(3) Uani 1 d . . . C23 C 0.3833(6) -0.5394(11) 0.3797(4) 0.069(3) Uani 1 d . . . C24 C 0.3864(6) -0.6138(10) 0.3398(4) 0.064(3) Uani 1 d . . . C25 C 0.4104(6) -0.5468(10) 0.3060(4) 0.061(3) Uani 1 d . . . C26 C 0.4290(5) -0.4009(10) 0.3132(3) 0.053(3) Uani 1 d . . . F22 F 0.3986(3) -0.3325(5) 0.42687(19) 0.0714(17) Uani 1 d . . . F23 F 0.3599(3) -0.6066(5) 0.4137(2) 0.0820(19) Uani 1 d . . . F24 F 0.3660(3) -0.7563(5) 0.3336(2) 0.091(2) Uani 1 d . . . F25 F 0.4158(4) -0.6202(5) 0.2671(2) 0.103(3) Uani 1 d . . . F26 F 0.4530(3) -0.3385(5) 0.27942(17) 0.0701(18) Uani 1 d . . . C31 C 0.4185(5) -0.0532(9) 0.3940(3) 0.042(2) Uani 1 d . . . C32 C 0.3514(6) -0.0544(9) 0.3935(3) 0.047(3) Uani 1 d . . . C33 C 0.3241(6) 0.0248(10) 0.4242(4) 0.054(3) Uani 1 d . . . C34 C 0.3667(6) 0.1089(10) 0.4597(4) 0.057(3) Uani 1 d . . . C35 C 0.4327(6) 0.1191(10) 0.4620(3) 0.059(3) Uani 1 d . . . C36 C 0.4594(6) 0.0388(9) 0.4309(3) 0.048(3) Uani 1 d . . . F32 F 0.3041(3) -0.1324(5) 0.35981(17) 0.0584(15) Uani 1 d . . . F33 F 0.2571(3) 0.0184(5) 0.42221(17) 0.0680(17) Uani 1 d . . . F34 F 0.3411(3) 0.1862(5) 0.49077(18) 0.0661(16) Uani 1 d . . . F35 F 0.4780(3) 0.2051(5) 0.49519(17) 0.0658(16) Uani 1 d . . . F36 F 0.5272(3) 0.0526(5) 0.43541(16) 0.0619(15) Uani 1 d . . . C41 C 0.0987(5) 0.1719(9) 0.2377(3) 0.043(2) Uani 1 d . . . C42 C 0.0340(6) 0.2371(10) 0.2299(3) 0.053(3) Uani 1 d . . . C43 C -0.0050(6) 0.2373(9) 0.2611(3) 0.048(3) Uani 1 d . . . C44 C 0.0211(6) 0.1656(10) 0.3050(4) 0.057(3) Uani 1 d . . . C45 C 0.0832(6) 0.1001(10) 0.3154(3) 0.053(3) Uani 1 d . . . C46 C 0.1220(6) 0.1051(10) 0.2836(3) 0.055(3) Uani 1 d . . . F42 F 0.0056(3) 0.3064(5) 0.18703(17) 0.0582(15) Uani 1 d . . . F43 F -0.0683(3) 0.2954(5) 0.25013(18) 0.0659(16) Uani 1 d . . . F44 F -0.0158(3) 0.1620(5) 0.33669(19) 0.0636(15) Uani 1 d . . . F45 F 0.1101(3) 0.0342(5) 0.35888(18) 0.0692(17) Uani 1 d . . . F46 F 0.1827(3) 0.0342(5) 0.29561(17) 0.0654(16) Uani 1 d . . . C51 C 0.0991(5) 0.0901(8) 0.1465(3) 0.046(3) Uani 1 d . . . C52 C 0.0388(5) 0.0077(9) 0.1366(3) 0.046(2) Uani 1 d . . . C53 C 0.0099(6) -0.0669(10) 0.0938(4) 0.056(3) Uani 1 d . . . C54 C 0.0440(6) -0.0703(9) 0.0600(3) 0.052(3) Uani 1 d . . . C55 C 0.1040(6) 0.0074(11) 0.0669(3) 0.053(3) Uani 1 d . . . C56 C 0.1294(5) 0.0790(10) 0.1093(3) 0.050(3) Uani 1 d . . . F52 F 0.0021(3) 0.0010(5) 0.16919(17) 0.0556(15) Uani 1 d . . . F53 F -0.0490(3) -0.1408(5) 0.08677(17) 0.0648(16) Uani 1 d . . . F54 F 0.0181(3) -0.1454(5) 0.01798(17) 0.0628(16) Uani 1 d . . . F55 F 0.1372(3) 0.0062(5) 0.03211(17) 0.0582(15) Uani 1 d . . . F56 F 0.1900(3) 0.1535(5) 0.11395(16) 0.0572(14) Uani 1 d . . . C61 C 0.1512(5) 0.3530(9) 0.1863(3) 0.048(3) Uani 1 d . . . C62 C 0.1960(5) 0.4341(9) 0.2215(3) 0.050(3) Uani 1 d . . . C63 C 0.2117(5) 0.5799(10) 0.2171(4) 0.058(3) Uani 1 d . . . C64 C 0.1819(6) 0.6488(9) 0.1747(4) 0.064(3) Uani 1 d . . . C65 C 0.1383(5) 0.5741(10) 0.1374(3) 0.049(3) Uani 1 d . . . C66 C 0.1222(5) 0.4306(10) 0.1445(3) 0.052(3) Uani 1 d . . . F62 F 0.2271(3) 0.3710(5) 0.26528(18) 0.0647(16) Uani 1 d . . . F63 F 0.2570(3) 0.6502(5) 0.25420(18) 0.0678(17) Uani 1 d . . . F64 F 0.1987(3) 0.7894(5) 0.16821(18) 0.0718(17) Uani 1 d . . . F65 F 0.1088(3) 0.6425(5) 0.09539(18) 0.0668(17) Uani 1 d . . . F66 F 0.0760(3) 0.3685(5) 0.10584(17) 0.0575(15) Uani 1 d . . . C4 C 0.2234(5) 0.7813(9) -0.0112(3) 0.049(3) Uani 1 d . . . C71 C 0.2074(5) 0.8674(9) -0.0547(4) 0.056(3) Uani 1 d . . . C72 C 0.2210(5) 1.0225(9) -0.0504(3) 0.061(3) Uani 1 d . . . H72 H 0.2406 1.0648 -0.0195 0.074 Uiso 1 calc R . . C73 C 0.2052(6) 1.1059(10) -0.0914(4) 0.077(4) Uani 1 d . . . H73 H 0.2131 1.2064 -0.0887 0.092 Uiso 1 calc R . . C74 C 0.1781(6) 1.0449(11) -0.1363(4) 0.077(4) Uani 1 d . . . H74 H 0.1673 1.1040 -0.1642 0.093 Uiso 1 calc R . . C75 C 0.1662(6) 0.8965(11) -0.1414(3) 0.070(3) Uani 1 d . . . H75 H 0.1498 0.8550 -0.1726 0.084 Uiso 1 calc R . . C76 C 0.1787(5) 0.8097(10) -0.1003(3) 0.063(3) Uani 1 d . . . H76 H 0.1673 0.7107 -0.1037 0.076 Uiso 1 calc R . . C81 C 0.2803(6) 0.8157(9) 0.0284(3) 0.055(3) Uani 1 d . . . C82 C 0.3429(6) 0.8620(8) 0.0218(4) 0.057(3) Uani 1 d . . . H82 H 0.3445 0.8778 -0.0101 0.068 Uiso 1 calc R . . C83 C 0.4007(6) 0.8846(10) 0.0597(4) 0.068(3) Uani 1 d . . . H83 H 0.4432 0.9065 0.0549 0.082 Uiso 1 calc R . . C84 C 0.3944(7) 0.8737(10) 0.1069(5) 0.084(4) Uani 1 d . . . H84 H 0.4331 0.8937 0.1339 0.101 Uiso 1 calc R . . C85 C 0.3334(7) 0.8348(9) 0.1147(3) 0.065(3) Uani 1 d . . . H85 H 0.3304 0.8302 0.1466 0.079 Uiso 1 calc R . . C86 C 0.2770(5) 0.8028(9) 0.0754(4) 0.055(3) Uani 1 d . . . H86 H 0.2358 0.7719 0.0806 0.066 Uiso 1 calc R . . C91 C 0.1818(6) 0.6555(9) -0.0092(3) 0.055(3) Uani 1 d . . . C92 C 0.2115(5) 0.5334(9) 0.0182(3) 0.053(3) Uani 1 d . . . H92 H 0.2588 0.5343 0.0359 0.063 Uiso 1 calc R . . C93 C 0.1718(6) 0.4090(9) 0.0198(3) 0.061(3) Uani 1 d . . . H93 H 0.1923 0.3278 0.0383 0.073 Uiso 1 calc R . . C94 C 0.1034(6) 0.4087(9) -0.0059(3) 0.058(3) Uani 1 d . . . H94 H 0.0770 0.3253 -0.0057 0.070 Uiso 1 calc R . . C95 C 0.0718(6) 0.5295(10) -0.0324(3) 0.062(3) Uani 1 d . . . H95 H 0.0240 0.5294 -0.0487 0.075 Uiso 1 calc R . . C96 C 0.1116(6) 0.6502(9) -0.0348(3) 0.062(3) Uani 1 d . . . H96 H 0.0906 0.7299 -0.0539 0.074 Uiso 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 N1 0.050(7) 0.090(6) 0.054(6) 0.013(5) 0.022(5) 0.023(5) N2 0.064(7) 0.050(4) 0.030(5) 0.003(4) 0.008(4) -0.006(4) N3 0.074(7) 0.041(4) 0.029(5) 0.004(3) 0.018(4) 0.001(4) C1 0.065(9) 0.060(6) 0.052(8) -0.010(6) 0.031(6) -0.008(5) C2 0.074(10) 0.053(6) 0.025(6) 0.006(4) 0.015(6) -0.009(6) B1 0.051(9) 0.052(6) 0.022(6) 0.003(5) 0.012(5) 0.012(5) B2 0.050(9) 0.050(6) 0.033(7) 0.004(5) 0.005(5) 0.005(5) C11 0.048(7) 0.040(5) 0.041(6) -0.009(4) 0.015(5) 0.010(4) C12 0.058(9) 0.040(5) 0.042(7) 0.005(5) 0.015(5) 0.000(5) C13 0.035(8) 0.044(5) 0.070(7) 0.007(5) 0.027(5) 0.004(4) C14 0.045(8) 0.047(5) 0.039(6) -0.002(5) 0.017(5) 0.004(5) C15 0.049(8) 0.050(6) 0.051(7) 0.004(5) 0.018(5) 0.009(5) C16 0.063(9) 0.034(5) 0.045(6) -0.016(4) 0.023(5) 0.000(5) F12 0.064(5) 0.060(3) 0.062(4) 0.021(3) 0.017(3) 0.002(3) F13 0.069(5) 0.068(3) 0.050(4) 0.008(3) 0.019(3) -0.009(3) F14 0.051(5) 0.071(3) 0.070(4) 0.003(3) 0.021(3) -0.002(3) F15 0.059(4) 0.062(3) 0.057(4) 0.015(3) 0.013(3) 0.006(3) F16 0.058(4) 0.057(3) 0.055(3) 0.016(3) 0.019(3) 0.001(2) C21 0.043(7) 0.048(5) 0.045(6) -0.004(5) 0.010(4) -0.008(4) C22 0.066(9) 0.039(6) 0.064(8) -0.007(5) 0.020(5) -0.002(5) C23 0.074(10) 0.066(7) 0.067(8) 0.012(6) 0.023(6) -0.006(6) C24 0.083(10) 0.047(6) 0.050(8) -0.001(6) 0.005(6) 0.003(5) C25 0.086(10) 0.046(6) 0.045(7) -0.004(5) 0.013(6) 0.008(5) C26 0.057(8) 0.059(6) 0.045(7) 0.004(5) 0.020(5) -0.005(5) F22 0.104(6) 0.055(3) 0.065(4) 0.003(3) 0.042(3) 0.000(3) F23 0.096(6) 0.060(3) 0.105(5) 0.016(3) 0.054(4) 0.001(3) F24 0.125(6) 0.044(3) 0.087(5) 0.006(3) 0.007(4) -0.002(3) F25 0.189(8) 0.050(3) 0.060(4) -0.013(3) 0.020(4) 0.009(4) F26 0.104(6) 0.066(3) 0.046(4) -0.004(3) 0.031(3) 0.004(3) C31 0.046(8) 0.048(5) 0.036(6) 0.007(4) 0.019(5) 0.008(4) C32 0.058(9) 0.047(6) 0.037(6) 0.008(5) 0.016(5) 0.002(5) C33 0.062(9) 0.056(6) 0.050(8) 0.011(5) 0.025(6) 0.003(6) C34 0.067(10) 0.069(7) 0.045(7) 0.008(5) 0.029(6) 0.009(6) C35 0.075(10) 0.056(6) 0.041(7) -0.001(5) 0.012(6) 0.005(6) C36 0.050(8) 0.054(6) 0.046(7) 0.008(5) 0.023(5) 0.008(5) F32 0.051(4) 0.063(3) 0.059(4) -0.007(3) 0.013(3) -0.005(3) F33 0.080(6) 0.060(3) 0.072(4) -0.007(3) 0.035(3) 0.002(3) F34 0.072(5) 0.071(3) 0.062(4) -0.011(3) 0.031(3) 0.005(3) F35 0.075(5) 0.070(3) 0.051(4) -0.017(3) 0.017(3) -0.002(3) F36 0.070(5) 0.065(3) 0.049(4) -0.009(3) 0.014(3) -0.007(3) C41 0.049(8) 0.048(5) 0.034(6) -0.009(4) 0.015(4) -0.004(4) C42 0.048(8) 0.070(7) 0.044(7) 0.009(5) 0.017(5) 0.003(5) C43 0.063(9) 0.050(6) 0.033(6) -0.006(5) 0.016(5) 0.001(5) C44 0.046(9) 0.071(7) 0.064(8) -0.014(6) 0.031(6) -0.011(5) C45 0.048(9) 0.072(7) 0.040(7) 0.009(5) 0.014(5) -0.011(5) C46 0.061(9) 0.049(6) 0.048(7) -0.002(5) 0.006(6) -0.005(5) F42 0.057(4) 0.069(3) 0.050(4) 0.006(3) 0.018(3) 0.005(3) F43 0.055(5) 0.074(3) 0.073(4) 0.005(3) 0.026(3) 0.005(3) F44 0.066(5) 0.064(3) 0.073(4) -0.006(3) 0.040(3) -0.007(3) F45 0.076(5) 0.088(4) 0.043(4) 0.014(3) 0.019(3) -0.002(3) F46 0.065(5) 0.076(4) 0.059(4) 0.021(3) 0.024(3) 0.008(3) C51 0.072(9) 0.034(5) 0.031(6) -0.002(4) 0.013(5) 0.005(5) C52 0.058(8) 0.051(6) 0.026(6) -0.001(4) 0.011(5) -0.003(5) C53 0.040(8) 0.068(7) 0.062(8) 0.006(6) 0.017(6) 0.003(5) C54 0.075(10) 0.036(5) 0.036(7) -0.004(5) 0.002(6) -0.003(5) C55 0.061(9) 0.077(7) 0.030(7) 0.017(5) 0.026(5) 0.012(6) C56 0.049(8) 0.065(6) 0.038(7) 0.008(5) 0.014(5) 0.006(5) F52 0.059(5) 0.061(3) 0.052(4) -0.003(2) 0.024(3) -0.010(3) F53 0.061(5) 0.074(3) 0.060(4) -0.006(3) 0.020(3) -0.008(3) F54 0.068(5) 0.069(3) 0.046(3) 0.000(3) 0.010(3) -0.003(3) F55 0.068(5) 0.066(3) 0.045(3) -0.003(3) 0.024(3) -0.002(3) F56 0.061(5) 0.062(3) 0.052(4) 0.001(3) 0.022(3) -0.006(3) C61 0.057(8) 0.047(5) 0.040(6) 0.001(5) 0.012(5) 0.002(4) C62 0.059(8) 0.052(6) 0.042(7) 0.003(5) 0.020(5) 0.007(5) C63 0.059(8) 0.056(6) 0.059(8) -0.016(6) 0.017(6) 0.000(5) C64 0.105(11) 0.033(5) 0.056(7) -0.014(5) 0.027(6) 0.000(5) C65 0.069(8) 0.056(6) 0.025(6) 0.001(5) 0.019(5) 0.008(5) C66 0.080(9) 0.058(6) 0.021(6) -0.003(5) 0.019(5) 0.000(5) F62 0.087(5) 0.058(3) 0.044(3) -0.006(3) 0.013(3) -0.006(3) F63 0.079(5) 0.060(3) 0.063(4) -0.008(3) 0.021(3) -0.011(3) F64 0.094(5) 0.044(3) 0.084(4) -0.003(3) 0.036(3) -0.005(3) F65 0.085(5) 0.060(3) 0.054(4) 0.018(3) 0.019(3) 0.003(3) F66 0.059(4) 0.054(3) 0.051(3) 0.005(3) 0.004(3) 0.008(2) C4 0.052(8) 0.054(6) 0.048(7) -0.013(5) 0.026(5) 0.005(5) C71 0.069(9) 0.057(6) 0.047(7) -0.001(5) 0.024(5) -0.002(5) C72 0.095(10) 0.045(5) 0.046(7) 0.009(5) 0.024(5) -0.012(5) C73 0.123(12) 0.043(6) 0.070(9) 0.011(6) 0.038(7) 0.001(6) C74 0.107(11) 0.062(7) 0.067(9) 0.029(6) 0.034(7) 0.007(6) C75 0.094(10) 0.074(7) 0.038(7) 0.010(6) 0.015(5) 0.003(6) C76 0.082(10) 0.064(6) 0.044(7) 0.000(6) 0.020(5) 0.008(5) C81 0.072(9) 0.064(6) 0.028(6) -0.006(5) 0.014(6) -0.011(5) C82 0.053(9) 0.048(5) 0.070(8) 0.006(5) 0.021(6) 0.006(5) C83 0.047(9) 0.073(7) 0.088(9) 0.005(6) 0.024(7) -0.002(5) C84 0.112(14) 0.055(7) 0.079(10) -0.006(6) 0.021(8) -0.011(7) C85 0.120(12) 0.046(6) 0.034(7) 0.002(5) 0.029(7) 0.001(6) C86 0.058(8) 0.051(6) 0.054(7) -0.001(5) 0.013(6) -0.006(5) C91 0.058(8) 0.049(6) 0.054(7) 0.007(5) 0.012(5) -0.001(5) C92 0.065(8) 0.052(6) 0.042(6) 0.000(5) 0.017(5) -0.005(5) C93 0.079(10) 0.050(6) 0.053(7) 0.003(5) 0.022(6) -0.008(5) C94 0.064(9) 0.062(6) 0.047(7) 0.000(5) 0.015(5) -0.012(5) C95 0.078(9) 0.062(6) 0.043(7) 0.011(5) 0.011(5) -0.001(6) C96 0.074(10) 0.049(6) 0.066(8) 0.006(5) 0.026(6) -0.004(5) _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 N1 C1 1.279(11) . ? N1 C2 1.285(13) . ? N2 C1 1.133(11) . ? N2 B1 1.517(11) . ? N3 C2 1.157(12) . ? N3 B2 1.526(13) . ? B1 C11 1.590(14) . ? B1 C31 1.602(12) . ? B1 C21 1.629(12) . ? B2 C41 1.601(14) . ? B2 C61 1.618(12) . ? B2 C51 1.625(12) . ? C11 C16 1.360(11) . ? C11 C12 1.394(11) . ? C12 C13 1.348(12) . ? C12 F12 1.351(9) . ? C13 C14 1.353(11) . ? C13 F13 1.361(9) . ? C14 F14 1.324(10) . ? C14 C15 1.350(12) . ? C15 C16 1.343(12) . ? C15 F15 1.355(9) . ? C16 F16 1.358(9) . ? C21 C22 1.349(12) . ? C21 C26 1.376(11) . ? C22 C23 1.354(12) . ? C22 F22 1.369(9) . ? C23 C24 1.344(12) . ? C23 F23 1.347(11) . ? C24 C25 1.351(13) . ? C24 F24 1.359(9) . ? C25 F25 1.329(10) . ? C25 C26 1.381(12) . ? C26 F26 1.333(9) . ? C31 C32 1.346(13) . ? C31 C36 1.400(11) . ? C32 F32 1.333(9) . ? C32 C33 1.373(12) . ? C33 F33 1.335(11) . ? C33 C34 1.348(13) . ? C34 C35 1.314(14) . ? C34 F34 1.353(10) . ? C35 F35 1.347(10) . ? C35 C36 1.380(12) . ? C36 F36 1.338(11) . ? C41 C42 1.386(13) . ? C41 C46 1.390(11) . ? C42 F42 1.338(9) . ? C42 C43 1.356(13) . ? C43 F43 1.325(11) . ? C43 C44 1.367(12) . ? C44 C45 1.335(14) . ? C44 F44 1.336(11) . ? C45 F45 1.335(9) . ? C45 C46 1.365(13) . ? C46 F46 1.332(11) . ? C51 C56 1.381(13) . ? C51 C52 1.381(13) . ? C52 F52 1.357(10) . ? C52 C53 1.362(12) . ? C53 F53 1.325(11) . ? C53 C54 1.343(13) . ? C54 F54 1.340(9) . ? C54 C55 1.361(14) . ? C55 C56 1.333(11) . ? C55 F55 1.356(10) . ? C56 F56 1.368(10) . ? C61 C62 1.346(11) . ? C61 C66 1.355(10) . ? C62 F62 1.343(9) . ? C62 C63 1.383(11) . ? C63 F63 1.331(10) . ? C63 C64 1.332(12) . ? C64 C65 1.339(12) . ? C64 F64 1.354(9) . ? C65 F65 1.319(8) . ? C65 C66 1.380(11) . ? C66 F66 1.330(9) . ? C4 C81 1.374(12) . ? C4 C71 1.420(11) . ? C4 C91 1.433(12) . ? C71 C76 1.355(11) . ? C71 C72 1.441(11) . ? C72 C73 1.350(10) . ? C72 H72 0.9300 . ? C73 C74 1.348(11) . ? C73 H73 0.9300 . ? C74 C75 1.377(12) . ? C74 H74 0.9300 . ? C75 C76 1.373(11) . ? C75 H75 0.9300 . ? C76 H76 0.9300 . ? C81 C86 1.368(11) . ? C81 C82 1.397(14) . ? C82 C83 1.339(13) . ? C82 H82 0.9300 . ? C83 C84 1.392(13) . ? C83 H83 0.9300 . ? C84 C85 1.361(16) . ? C84 H84 0.9300 . ? C85 C86 1.359(12) . ? C85 H85 0.9300 . ? C86 H86 0.9300 . ? C91 C96 1.377(13) . ? C91 C92 1.388(10) . ? C92 C93 1.397(11) . ? C92 H92 0.9300 . ? C93 C94 1.346(13) . ? C93 H93 0.9300 . ? C94 C95 1.378(11) . ? C94 H94 0.9300 . ? C95 C96 1.376(12) . ? C95 H95 0.9300 . ? C96 H96 0.9300 . ? 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 N1 C2 119.9(9) . . ? C1 N2 B1 171.2(11) . . ? C2 N3 B2 174.1(9) . . ? N2 C1 N1 171.7(12) . . ? N3 C2 N1 172.4(10) . . ? N2 B1 C11 106.8(7) . . ? N2 B1 C31 104.0(7) . . ? C11 B1 C31 115.8(7) . . ? N2 B1 C21 105.5(7) . . ? C11 B1 C21 109.9(7) . . ? C31 B1 C21 113.9(8) . . ? N3 B2 C41 110.8(7) . . ? N3 B2 C61 105.5(8) . . ? C41 B2 C61 110.1(8) . . ? N3 B2 C51 101.3(7) . . ? C41 B2 C51 114.2(9) . . ? C61 B2 C51 114.2(7) . . ? C16 C11 C12 111.9(9) . . ? C16 C11 B1 120.7(9) . . ? C12 C11 B1 127.4(8) . . ? C13 C12 F12 116.9(8) . . ? C13 C12 C11 124.6(8) . . ? F12 C12 C11 118.5(9) . . ? C12 C13 C14 119.9(9) . . ? C12 C13 F13 120.6(8) . . ? C14 C13 F13 119.6(9) . . ? F14 C14 C15 123.9(8) . . ? F14 C14 C13 118.4(8) . . ? C15 C14 C13 117.7(10) . . ? C16 C15 C14 121.1(9) . . ? C16 C15 F15 120.8(9) . . ? C14 C15 F15 118.0(10) . . ? C15 C16 F16 117.1(8) . . ? C15 C16 C11 124.6(9) . . ? F16 C16 C11 118.2(10) . . ? C22 C21 C26 111.7(8) . . ? C22 C21 B1 128.4(8) . . ? C26 C21 B1 119.9(8) . . ? C21 C22 C23 126.5(10) . . ? C21 C22 F22 119.4(7) . . ? C23 C22 F22 114.0(9) . . ? C24 C23 F23 119.8(9) . . ? C24 C23 C22 119.0(10) . . ? F23 C23 C22 121.2(10) . . ? C23 C24 C25 119.7(9) . . ? C23 C24 F24 120.2(10) . . ? C25 C24 F24 120.1(9) . . ? F25 C25 C24 120.4(8) . . ? F25 C25 C26 121.5(9) . . ? C24 C25 C26 118.1(9) . . ? F26 C26 C21 118.5(8) . . ? F26 C26 C25 116.5(9) . . ? C21 C26 C25 125.0(9) . . ? C32 C31 C36 111.6(9) . . ? C32 C31 B1 122.0(8) . . ? C36 C31 B1 126.4(10) . . ? F32 C32 C31 120.2(9) . . ? F32 C32 C33 113.8(10) . . ? C31 C32 C33 125.9(10) . . ? F33 C33 C34 117.2(10) . . ? F33 C33 C32 123.3(10) . . ? C34 C33 C32 119.4(12) . . ? C35 C34 C33 118.5(10) . . ? C35 C34 F34 120.9(10) . . ? C33 C34 F34 120.5(11) . . ? C34 C35 F35 122.1(10) . . ? C34 C35 C36 121.2(10) . . ? F35 C35 C36 116.6(11) . . ? F36 C36 C35 118.5(9) . . ? F36 C36 C31 118.4(9) . . ? C35 C36 C31 123.1(11) . . ? C42 C41 C46 111.5(8) . . ? C42 C41 B2 119.6(8) . . ? C46 C41 B2 128.9(9) . . ? F42 C42 C43 115.4(9) . . ? F42 C42 C41 117.8(8) . . ? C43 C42 C41 126.9(9) . . ? F43 C43 C42 123.7(9) . . ? F43 C43 C44 118.5(9) . . ? C42 C43 C44 117.7(10) . . ? C45 C44 F44 121.1(10) . . ? C45 C44 C43 119.2(9) . . ? F44 C44 C43 119.7(10) . . ? F45 C45 C44 119.5(9) . . ? F45 C45 C46 118.7(10) . . ? C44 C45 C46 121.7(10) . . ? F46 C46 C45 118.7(9) . . ? F46 C46 C41 118.1(9) . . ? C45 C46 C41 123.0(10) . . ? C56 C51 C52 111.8(8) . . ? C56 C51 B2 120.6(10) . . ? C52 C51 B2 127.5(9) . . ? F52 C52 C53 114.8(9) . . ? F52 C52 C51 120.9(8) . . ? C53 C52 C51 124.2(9) . . ? F53 C53 C54 120.8(10) . . ? F53 C53 C52 120.3(9) . . ? C54 C53 C52 118.8(11) . . ? F54 C54 C53 120.5(11) . . ? F54 C54 C55 118.6(10) . . ? C53 C54 C55 120.7(9) . . ? C56 C55 F55 122.0(10) . . ? C56 C55 C54 117.5(9) . . ? F55 C55 C54 120.4(10) . . ? C55 C56 F56 114.4(9) . . ? C55 C56 C51 126.6(10) . . ? F56 C56 C51 118.9(9) . . ? C62 C61 C66 112.1(8) . . ? C62 C61 B2 120.8(8) . . ? C66 C61 B2 127.0(8) . . ? F62 C62 C61 118.1(8) . . ? F62 C62 C63 116.3(8) . . ? C61 C62 C63 125.6(9) . . ? F63 C63 C64 120.1(8) . . ? F63 C63 C62 120.8(9) . . ? C64 C63 C62 119.1(9) . . ? C63 C64 C65 118.9(8) . . ? C63 C64 F64 120.6(9) . . ? C65 C64 F64 120.3(9) . . ? F65 C65 C64 118.8(8) . . ? F65 C65 C66 121.5(8) . . ? C64 C65 C66 119.6(9) . . ? F66 C66 C61 120.6(8) . . ? F66 C66 C65 114.8(8) . . ? C61 C66 C65 124.7(9) . . ? C81 C4 C71 120.0(9) . . ? C81 C4 C91 120.0(9) . . ? C71 C4 C91 120.0(8) . . ? C76 C71 C4 122.6(8) . . ? C76 C71 C72 118.6(8) . . ? C4 C71 C72 118.8(8) . . ? C73 C72 C71 119.4(9) . . ? C73 C72 H72 120.3 . . ? C71 C72 H72 120.3 . . ? C74 C73 C72 120.6(9) . . ? C74 C73 H73 119.7 . . ? C72 C73 H73 119.7 . . ? C73 C74 C75 120.9(9) . . ? C73 C74 H74 119.5 . . ? C75 C74 H74 119.5 . . ? C76 C75 C74 119.8(9) . . ? C76 C75 H75 120.1 . . ? C74 C75 H75 120.1 . . ? C71 C76 C75 120.4(9) . . ? C71 C76 H76 119.8 . . ? C75 C76 H76 119.8 . . ? C86 C81 C4 120.5(11) . . ? C86 C81 C82 118.4(9) . . ? C4 C81 C82 121.0(10) . . ? C83 C82 C81 122.2(11) . . ? C83 C82 H82 118.9 . . ? C81 C82 H82 118.9 . . ? C82 C83 C84 117.1(13) . . ? C82 C83 H83 121.5 . . ? C84 C83 H83 121.5 . . ? C85 C84 C83 122.2(11) . . ? C85 C84 H84 118.9 . . ? C83 C84 H84 118.9 . . ? C86 C85 C84 119.1(11) . . ? C86 C85 H85 120.4 . . ? C84 C85 H85 120.4 . . ? C85 C86 C81 120.7(11) . . ? C85 C86 H86 119.7 . . ? C81 C86 H86 119.7 . . ? C96 C91 C92 117.7(8) . . ? C96 C91 C4 121.7(8) . . ? C92 C91 C4 120.7(9) . . ? C91 C92 C93 121.3(9) . . ? C91 C92 H92 119.3 . . ? C93 C92 H92 119.3 . . ? C94 C93 C92 118.9(9) . . ? C94 C93 H93 120.6 . . ? C92 C93 H93 120.6 . . ? C93 C94 C95 121.3(9) . . ? C93 C94 H94 119.3 . . ? C95 C94 H94 119.3 . . ? C96 C95 C94 119.4(10) . . ? C96 C95 H95 120.3 . . ? C94 C95 H95 120.3 . . ? C95 C96 C91 121.4(9) . . ? C95 C96 H96 119.3 . . ? C91 C96 H96 119.3 . . ? _diffrn_measured_fraction_theta_max 0.525 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.525 _refine_diff_density_max 0.248 _refine_diff_density_min -0.281 _refine_diff_density_rms 0.063