# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2008 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Jerry L Atwood' 'Scott Dalgarno' 'Praveen Kumar Thallapally' 'Jian Tian.' _publ_contact_author_name 'Jerry L Atwood' _publ_contact_author_email ATWOODJ@MISSOURI.EDU _publ_section_title ; Pseudo-polymorphism in the toluene solvate of p-tert-butylcalix[5]arene: Structural and gas sorption investigations ; # Attachment 'TOLII.cif' data_TOLII _database_code_depnum_ccdc_archive 'CCDC 698672' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C134.50 H168 O10' _chemical_formula_weight 1944.69 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' O O 0.0106 0.0060 '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 17.986(3) _cell_length_b 18.145(3) _cell_length_c 20.583(4) _cell_angle_alpha 83.817(3) _cell_angle_beta 64.575(3) _cell_angle_gamma 76.418(3) _cell_volume 5897.1(17) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prism _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.095 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2110 _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9907 _exptl_absorpt_correction_T_max 0.9940 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; Data were corrected for decay and absorption using the program SADABS based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995). ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 42265 _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_av_sigmaI/netI 0.0681 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 27.23 _reflns_number_total 25456 _reflns_number_gt 14185 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SAINT (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; XSeed (Barbour, 2001) ; _computing_publication_material 'local program' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The difference in calculated and reported formulae is due to the disordered toluene molecules that reside in interstitial sites between TBC5 molecules. It was not possible to either model these solvent molecules appropriately or calculate hydrogen atom positions. These were however included in the calculated formula. The reported and calculated atoms list differs due to the disorder in an exo-cavity toluene molecule that could not be fully resolved. The lack of convergence is due to H torsion. ; _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^)+(0.1351P)^2^+4.0103P] 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 25456 _refine_ls_number_parameters 1362 _refine_ls_number_restraints 45 _refine_ls_R_factor_all 0.1561 _refine_ls_R_factor_gt 0.0931 _refine_ls_wR_factor_ref 0.2916 _refine_ls_wR_factor_gt 0.2466 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.069 _refine_ls_shift/su_max 2.019 _refine_ls_shift/su_mean 0.022 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 O1 O 0.33575(13) 0.49516(12) 0.08264(11) 0.0377(5) Uani 1 1 d . . . H1 H 0.3463 0.5335 0.0938 0.045 Uiso 1 1 calc R . . C1 C 0.9197(5) 0.8836(5) 0.1773(4) 0.093(2) Uiso 0.80 1 d PD A 1 H1A H 0.9295 0.8477 0.1407 0.140 Uiso 0.80 1 calc PR A 1 H1B H 0.9711 0.8781 0.1845 0.140 Uiso 0.80 1 calc PR A 1 H1C H 0.9041 0.9354 0.1613 0.140 Uiso 0.80 1 calc PR A 1 O2 O 0.59635(13) 0.49333(12) 0.07583(11) 0.0382(5) Uani 1 1 d . . . H2 H 0.6013 0.4558 0.0526 0.046 Uiso 1 1 calc R . . C2 C 0.8504(4) 0.8677(4) 0.2461(3) 0.0688(18) Uiso 0.80 1 d PD A 1 O3 O 0.60684(13) 0.36259(12) 0.00182(12) 0.0398(5) Uani 1 1 d . . . H3 H 0.5725 0.3557 -0.0133 0.048 Uiso 1 1 calc R . . C3 C 0.8476(5) 0.8678(4) 0.3150(4) 0.073(2) Uiso 0.80 1 d PD A 1 H3A H 0.8951 0.8779 0.3187 0.088 Uiso 0.80 1 calc PR A 1 O4 O 0.42487(13) 0.56968(13) 0.13181(11) 0.0398(5) Uani 1 1 d . . . H4 H 0.4773 0.5655 0.1150 0.048 Uiso 1 1 calc R . . C4 C 0.7796(6) 0.8541(5) 0.3800(5) 0.087(3) Uiso 0.80 1 d PD A 1 H4A H 0.7815 0.8559 0.4252 0.105 Uiso 0.80 1 calc PR A 1 O5 O 0.45159(13) 0.36404(12) 0.00725(12) 0.0397(5) Uani 1 1 d . . . H5 H 0.4106 0.4012 0.0175 0.048 Uiso 1 1 calc R . . C5 C 0.7112(6) 0.8382(5) 0.3756(5) 0.090(3) Uiso 0.80 1 d PD A 1 H5A H 0.6630 0.8300 0.4173 0.108 Uiso 0.80 1 calc PR A 1 O6 O 0.69733(16) 0.61086(15) 0.33458(15) 0.0570(7) Uani 1 1 d . . . H6 H 0.7438 0.5938 0.3006 0.068 Uiso 1 1 calc R . . C6 C 0.7161(5) 0.8348(4) 0.3070(5) 0.087(2) Uiso 0.80 1 d PD A 1 H6A H 0.6704 0.8220 0.3024 0.104 Uiso 0.80 1 calc PR A 1 C7 C 0.7825(5) 0.8485(4) 0.2457(4) 0.0798(19) Uiso 0.80 1 d PD A 1 H7 H 0.7809 0.8445 0.2008 0.096 Uiso 0.80 1 calc PR A 1 O8 O 0.86738(16) 0.60625(14) 0.24798(14) 0.0535(6) Uani 1 1 d . . . H8 H 0.9059 0.6022 0.2617 0.064 Uiso 1 1 calc R . . C8 C 0.8859(11) 0.8651(9) 0.1781(8) 0.045(4) Uiso 0.20 1 d PD B 2 H8A H 0.8758 0.8344 0.1476 0.068 Uiso 0.20 1 calc PR B 2 H8B H 0.9436 0.8472 0.1739 0.068 Uiso 0.20 1 calc PR B 2 H8C H 0.8781 0.9183 0.1628 0.068 Uiso 0.20 1 calc PR B 2 C9 C 0.8244(9) 0.8581(5) 0.2557(7) 0.023(3) Uiso 0.20 1 d PD B 2 C10 C 0.8653(17) 0.8584(10) 0.3000(13) 0.086(14) Uiso 0.20 1 d PD B 2 H10 H 0.9219 0.8624 0.2861 0.103 Uiso 0.20 1 calc PR B 2 O11 O 0.94494(16) 0.62338(15) 0.33051(14) 0.0560(7) Uani 1 1 d . . . H11 H 0.9219 0.6248 0.3757 0.067 Uiso 1 1 calc R . . C11 C 0.8038(14) 0.8516(12) 0.3693(13) 0.048(6) Uiso 0.20 1 d PD B 2 H11A H 0.8199 0.8509 0.4078 0.058 Uiso 0.20 1 calc PR B 2 C12 C 0.7183(16) 0.8456(11) 0.3886(15) 0.077(11) Uiso 0.20 1 d PD B 2 H12 H 0.6824 0.8407 0.4380 0.093 Uiso 0.20 1 calc PR B 2 C13 C 0.6847(10) 0.8466(8) 0.3358(8) 0.034(4) Uiso 0.20 1 d PD B 2 H13 H 0.6284 0.8433 0.3478 0.041 Uiso 0.20 1 calc PR B 2 C14 C 0.7451(8) 0.8532(6) 0.2641(8) 0.020(3) Uiso 0.20 1 d PD B 2 H14 H 0.7317 0.8543 0.2241 0.024 Uiso 0.20 1 calc PR B 2 C15 C 0.4867(4) 0.1369(3) 0.2051(3) 0.0841(15) Uani 1 1 d . . . H15A H 0.5452 0.1179 0.1984 0.126 Uiso 1 1 calc R . . H15B H 0.4803 0.1240 0.1630 0.126 Uiso 1 1 calc R . . H15C H 0.4493 0.1137 0.2483 0.126 Uiso 1 1 calc R . . C16 C 0.4646(3) 0.2211(2) 0.21345(19) 0.0555(10) Uani 1 1 d . . . C17 C 0.5173(3) 0.2595(3) 0.2213(2) 0.0658(11) Uani 1 1 d . . . H17 H 0.5704 0.2324 0.2189 0.079 Uiso 1 1 calc R . . C18 C 0.4947(3) 0.3366(3) 0.2324(3) 0.0828(15) Uani 1 1 d . . . H18 H 0.5319 0.3620 0.2385 0.099 Uiso 1 1 calc R . . C19 C 0.4186(4) 0.3768(3) 0.2348(3) 0.0830(15) Uani 1 1 d . . . H19 H 0.4034 0.4301 0.2417 0.100 Uiso 1 1 calc R . . C20 C 0.3647(3) 0.3395(3) 0.2272(2) 0.0708(12) Uani 1 1 d . . . H20 H 0.3115 0.3668 0.2297 0.085 Uiso 1 1 calc R . . C21 C 0.3878(3) 0.2627(3) 0.2158(2) 0.0609(11) Uani 1 1 d . . . H21 H 0.3507 0.2374 0.2095 0.073 Uiso 1 1 calc R . . C22 C 0.8342(2) 0.65529(19) 0.14864(19) 0.0418(8) Uani 1 1 d . . . C23 C 0.8567(2) 0.69169(19) 0.08215(19) 0.0427(8) Uani 1 1 d . . . H23 H 0.8186 0.7013 0.0601 0.051 Uiso 1 1 calc R . . C24 C 0.93345(19) 0.71475(18) 0.04645(18) 0.0388(7) Uani 1 1 d . C . C25 C 0.9879(2) 0.69811(18) 0.08057(19) 0.0412(8) Uani 1 1 d . . . H25 H 1.0410 0.7121 0.0572 0.049 Uiso 1 1 calc R . . C26 C 0.9680(2) 0.66216(19) 0.14700(19) 0.0403(7) Uani 1 1 d . . . C27 C 0.8892(2) 0.64284(19) 0.18171(19) 0.0420(8) Uani 1 1 d . . . C28 C 1.0343(2) 0.6373(2) 0.17694(19) 0.0440(8) Uani 1 1 d . . . H28A H 1.0279 0.5871 0.2002 0.053 Uiso 1 1 calc R . . H28B H 1.0903 0.6299 0.1356 0.053 Uiso 1 1 calc R . . C29 C 1.0356(2) 0.6882(2) 0.23058(18) 0.0431(8) Uani 1 1 d . . . C30 C 1.0845(2) 0.74340(19) 0.20592(19) 0.0436(8) Uani 1 1 d . . . H30 H 1.1094 0.7537 0.1558 0.052 Uiso 1 1 calc R . . O31 O 0.82583(18) 0.64294(19) 0.47261(15) 0.0692(8) Uani 1 1 d . . . H31 H 0.7770 0.6343 0.4907 0.083 Uiso 1 1 calc R . . C31 C 1.0981(2) 0.7839(2) 0.25220(19) 0.0463(8) Uani 1 1 d . D . C32 C 1.0643(2) 0.7637(2) 0.3243(2) 0.0520(9) Uani 1 1 d . . . H32 H 1.0758 0.7880 0.3567 0.062 Uiso 1 1 calc R . . C33 C 1.0147(2) 0.7100(2) 0.3518(2) 0.0501(9) Uani 1 1 d . . . C34 C 0.9972(2) 0.6751(2) 0.30434(19) 0.0456(8) Uani 1 1 d . . . C35 C 0.9837(3) 0.6877(2) 0.4305(2) 0.0599(10) Uiso 1 1 d . . . H35A H 0.9797 0.6337 0.4350 0.072 Uiso 1 1 calc R . . H35B H 1.0264 0.6920 0.4475 0.072 Uiso 1 1 calc R . . C36 C 0.8996(3) 0.7338(3) 0.4798(2) 0.0625(11) Uani 1 1 d . . . C37 C 0.8958(3) 0.8023(3) 0.5054(2) 0.0749(14) Uani 1 1 d . . . H37 H 0.9462 0.8208 0.4886 0.090 Uiso 1 1 calc R . . C38 C 0.8221(3) 0.8455(4) 0.5546(3) 0.0858(16) Uani 1 1 d . E . C39 C 0.7504(3) 0.8136(4) 0.5802(2) 0.0843(16) Uani 1 1 d . . . H39 H 0.6996 0.8399 0.6162 0.101 Uiso 1 1 calc R . . C40 C 0.7504(3) 0.7458(3) 0.5555(2) 0.0700(13) Uani 1 1 d . . . C41 C 0.8252(3) 0.7073(3) 0.5015(2) 0.0635(11) Uani 1 1 d . . . C42 C 0.6722(3) 0.7125(3) 0.5892(2) 0.0758(14) Uani 1 1 d . . . H42A H 0.6449 0.7233 0.6414 0.091 Uiso 1 1 calc R . . H42B H 0.6899 0.6567 0.5838 0.091 Uiso 1 1 calc R . . C43 C 0.6071(3) 0.7408(3) 0.5587(2) 0.0630(11) Uani 1 1 d . . . C44 C 0.5454(3) 0.8048(3) 0.5871(2) 0.0694(12) Uani 1 1 d . . . H44 H 0.5473 0.8315 0.6234 0.083 Uiso 1 1 calc R . . O45 O 0.67049(18) 0.64199(19) 0.47181(15) 0.0701(8) Uani 1 1 d . . . H45 H 0.6619 0.6243 0.4402 0.084 Uiso 1 1 calc R . . C45 C 0.4799(3) 0.8326(3) 0.5650(2) 0.0684(12) Uani 1 1 d . F . C46 C 0.4778(3) 0.7880(3) 0.5151(2) 0.0602(10) Uani 1 1 d . . . H46 H 0.4324 0.8024 0.5011 0.072 Uiso 1 1 calc R . . C47 C 0.5382(2) 0.7238(3) 0.4849(2) 0.0563(10) Uani 1 1 d . . . C48 C 0.6057(3) 0.7032(3) 0.5046(2) 0.0599(11) Uani 1 1 d . . . C49 C 0.5299(2) 0.6758(2) 0.4334(2) 0.0562(10) Uani 1 1 d . . . H49A H 0.5571 0.6225 0.4380 0.067 Uiso 1 1 calc R . . H49B H 0.4693 0.6774 0.4484 0.067 Uiso 1 1 calc R . . C50 C 0.5675(2) 0.6991(2) 0.3550(2) 0.0477(8) Uani 1 1 d . . . C51 C 0.5217(2) 0.7558(2) 0.3278(2) 0.0471(8) Uani 1 1 d . . . H51 H 0.4675 0.7813 0.3599 0.057 Uiso 1 1 calc R . . C52 C 0.5519(2) 0.7772(2) 0.2553(2) 0.0456(8) Uani 1 1 d . G . C53 C 0.6288(2) 0.7340(2) 0.20925(19) 0.0432(8) Uani 1 1 d . . . H53 H 0.6495 0.7447 0.1591 0.052 Uiso 1 1 calc R . . C54 C 0.6764(2) 0.67599(19) 0.23397(19) 0.0417(8) Uani 1 1 d . . . C55 C 0.6474(2) 0.6629(2) 0.3078(2) 0.0456(8) Uani 1 1 d . . . C56 C 0.7537(2) 0.6248(2) 0.1807(2) 0.0472(8) Uani 1 1 d . . . H56A H 0.7409 0.6141 0.1408 0.057 Uiso 1 1 calc R . . H56B H 0.7642 0.5759 0.2051 0.057 Uiso 1 1 calc R . . C57 C 0.9554(2) 0.75575(19) -0.02640(19) 0.0444(8) Uani 1 1 d D . . C58 C 0.8989(15) 0.7536(14) -0.0592(14) 0.077(8) Uiso 0.25 1 d P C 1 H58A H 0.9233 0.7702 -0.1095 0.115 Uiso 0.25 1 calc PR C 1 H58B H 0.8445 0.7874 -0.0332 0.115 Uiso 0.25 1 calc PR C 1 H58C H 0.8908 0.7017 -0.0571 0.115 Uiso 0.25 1 calc PR C 1 C59 C 0.9160(9) 0.7280(8) -0.0713(6) 0.043(3) Uiso 0.50 1 d P C 3 H59A H 0.9377 0.7494 -0.1200 0.065 Uiso 0.50 1 calc PR C 3 H59B H 0.8546 0.7446 -0.0482 0.065 Uiso 0.50 1 calc PR C 3 H59C H 0.9311 0.6725 -0.0738 0.065 Uiso 0.50 1 calc PR C 3 C60 C 0.9378(15) 0.7138(13) -0.0794(11) 0.061(8) Uiso 0.25 1 d PD C 2 H60A H 0.9370 0.7476 -0.1197 0.092 Uiso 0.25 1 calc PR C 2 H60B H 0.8832 0.6991 -0.0539 0.092 Uiso 0.25 1 calc PR C 2 H60C H 0.9822 0.6683 -0.0978 0.092 Uiso 0.25 1 calc PR C 2 C61 C 1.0501(9) 0.7186(10) -0.0804(9) 0.044(5) Uiso 0.25 1 d PD C 1 H61A H 1.0654 0.7462 -0.1263 0.065 Uiso 0.25 1 calc PR C 1 H61B H 1.0538 0.6654 -0.0885 0.065 Uiso 0.25 1 calc PR C 1 H61C H 1.0888 0.7217 -0.0592 0.065 Uiso 0.25 1 calc PR C 1 C62 C 1.0513(6) 0.7407(7) -0.0726(6) 0.046(2) Uiso 0.50 1 d P C 3 H62A H 1.0629 0.7675 -0.1187 0.068 Uiso 0.50 1 calc PR C 3 H62B H 1.0730 0.6861 -0.0811 0.068 Uiso 0.50 1 calc PR C 3 H62C H 1.0787 0.7589 -0.0472 0.068 Uiso 0.50 1 calc PR C 3 C63 C 1.0392(12) 0.7708(13) -0.0562(11) 0.066(6) Uiso 0.25 1 d P C 2 H63A H 1.0516 0.7946 -0.1037 0.099 Uiso 0.25 1 calc PR C 2 H63B H 1.0801 0.7231 -0.0607 0.099 Uiso 0.25 1 calc PR C 2 H63C H 1.0426 0.8050 -0.0243 0.099 Uiso 0.25 1 calc PR C 2 C64 C 0.9546(14) 0.8396(9) -0.0155(11) 0.066(6) Uiso 0.25 1 d PD C 1 H64A H 0.9991 0.8410 -0.0005 0.099 Uiso 0.25 1 calc PR C 1 H64B H 0.8998 0.8628 0.0216 0.099 Uiso 0.25 1 calc PR C 1 H64C H 0.9644 0.8677 -0.0608 0.099 Uiso 0.25 1 calc PR C 1 C65 C 0.9220(8) 0.8405(5) -0.0151(5) 0.050(2) Uiso 0.50 1 d P C 3 H65A H 0.9479 0.8593 0.0112 0.076 Uiso 0.50 1 calc PR C 3 H65B H 0.8608 0.8506 0.0126 0.076 Uiso 0.50 1 calc PR C 3 H65C H 0.9358 0.8662 -0.0619 0.076 Uiso 0.50 1 calc PR C 3 C66 C 0.8894(13) 0.8356(9) -0.0093(11) 0.064(6) Uiso 0.25 1 d PD C 2 H66A H 0.8947 0.8626 0.0268 0.096 Uiso 0.25 1 calc PR C 2 H66B H 0.8320 0.8268 0.0093 0.096 Uiso 0.25 1 calc PR C 2 H66C H 0.9011 0.8662 -0.0534 0.096 Uiso 0.25 1 calc PR C 2 C67 C 1.1548(3) 0.8425(2) 0.2250(2) 0.0586(10) Uani 1 1 d D . . C68 C 1.1392(11) 0.8885(9) 0.1580(8) 0.065(4) Uiso 0.30 1 d PD D 1 H68A H 1.1739 0.9268 0.1399 0.097 Uiso 0.30 1 calc PR D 1 H68B H 1.0796 0.9134 0.1743 0.097 Uiso 0.30 1 calc PR D 1 H68C H 1.1546 0.8529 0.1195 0.097 Uiso 0.30 1 calc PR D 1 C69 C 1.1758(6) 0.8657(5) 0.1489(4) 0.085(2) Uiso 0.70 1 d P D 2 H69A H 1.1237 0.8867 0.1428 0.127 Uiso 0.70 1 calc PR D 2 H69B H 1.2074 0.8215 0.1178 0.127 Uiso 0.70 1 calc PR D 2 H69C H 1.2101 0.9042 0.1357 0.127 Uiso 0.70 1 calc PR D 2 C70 C 1.2473(8) 0.7994(8) 0.1918(8) 0.054(3) Uiso 0.30 1 d P D 1 H70A H 1.2556 0.7658 0.1539 0.080 Uiso 0.30 1 calc PR D 1 H70B H 1.2609 0.7692 0.2291 0.080 Uiso 0.30 1 calc PR D 1 H70C H 1.2842 0.8358 0.1711 0.080 Uiso 0.30 1 calc PR D 1 C71 C 1.2393(6) 0.8068(5) 0.2311(5) 0.098(3) Uiso 0.70 1 d P D 2 H71A H 1.2654 0.7596 0.2037 0.146 Uiso 0.70 1 calc PR D 2 H71B H 1.2282 0.7961 0.2817 0.146 Uiso 0.70 1 calc PR D 2 H71C H 1.2773 0.8424 0.2116 0.146 Uiso 0.70 1 calc PR D 2 C72 C 1.1431(9) 0.8938(8) 0.2817(7) 0.053(3) Uiso 0.30 1 d P D 1 H72A H 1.1729 0.9350 0.2594 0.080 Uiso 0.30 1 calc PR D 1 H72B H 1.1658 0.8652 0.3147 0.080 Uiso 0.30 1 calc PR D 1 H72C H 1.0830 0.9151 0.3085 0.080 Uiso 0.30 1 calc PR D 1 C73 C 1.1121(5) 0.9133(4) 0.2718(4) 0.076(2) Uiso 0.70 1 d P D 2 H73A H 1.1478 0.9508 0.2535 0.114 Uiso 0.70 1 calc PR D 2 H73B H 1.1038 0.8997 0.3215 0.114 Uiso 0.70 1 calc PR D 2 H73C H 1.0575 0.9347 0.2705 0.114 Uiso 0.70 1 calc PR D 2 C74 C 0.8168(4) 0.9209(4) 0.5814(3) 0.111(2) Uani 1 1 d D . . C75 C 0.868(3) 0.973(3) 0.522(2) 0.20(2) Uiso 0.25 1 d PD E 2 H75A H 0.8403 0.9909 0.4894 0.299 Uiso 0.25 1 calc PR E 2 H75B H 0.9252 0.9446 0.4944 0.299 Uiso 0.25 1 calc PR E 2 H75C H 0.8706 1.0169 0.5443 0.299 Uiso 0.25 1 calc PR E 2 C76 C 0.8981(10) 0.9548(9) 0.5404(9) 0.092(4) Uiso 0.50 1 d P E 3 H76A H 0.9135 0.9554 0.4885 0.138 Uiso 0.50 1 calc PR E 3 H76B H 0.9445 0.9235 0.5503 0.138 Uiso 0.50 1 calc PR E 3 H76C H 0.8869 1.0067 0.5567 0.138 Uiso 0.50 1 calc PR E 3 C77 C 0.9064(11) 0.9342(11) 0.5586(11) 0.049(4) Uiso 0.25 1 d P E 1 H77A H 0.9029 0.9834 0.5765 0.073 Uiso 0.25 1 calc PR E 1 H77B H 0.9360 0.9336 0.5060 0.073 Uiso 0.25 1 calc PR E 1 H77C H 0.9374 0.8939 0.5789 0.073 Uiso 0.25 1 calc PR E 1 C78 C 0.882(3) 0.914(3) 0.614(3) 0.24(2) Uiso 0.25 1 d PD E 2 H78A H 0.9264 0.9402 0.5827 0.363 Uiso 0.25 1 calc PR E 2 H78B H 0.9062 0.8601 0.6176 0.363 Uiso 0.25 1 calc PR E 2 H78C H 0.8535 0.9364 0.6618 0.363 Uiso 0.25 1 calc PR E 2 C79 C 0.7986(8) 0.9060(7) 0.6661(5) 0.086(3) Uiso 0.50 1 d PD E 3 H79A H 0.8000 0.9518 0.6864 0.129 Uiso 0.50 1 calc PR E 3 H79B H 0.8419 0.8639 0.6702 0.129 Uiso 0.50 1 calc PR E 3 H79C H 0.7431 0.8933 0.6925 0.129 Uiso 0.50 1 calc PR E 3 C80 C 0.7683(14) 0.9488(14) 0.6559(9) 0.086(6) Uiso 0.25 1 d PD E 1 H80A H 0.7637 1.0037 0.6563 0.128 Uiso 0.25 1 calc PR E 1 H80B H 0.7971 0.9234 0.6858 0.128 Uiso 0.25 1 calc PR E 1 H80C H 0.7118 0.9378 0.6751 0.128 Uiso 0.25 1 calc PR E 1 C81 C 0.7466(16) 0.9671(15) 0.5978(16) 0.086(7) Uiso 0.25 1 d P E 2 H81A H 0.7009 0.9393 0.6198 0.129 Uiso 0.25 1 calc PR E 2 H81B H 0.7444 0.9932 0.5542 0.129 Uiso 0.25 1 calc PR E 2 H81C H 0.7402 1.0043 0.6319 0.129 Uiso 0.25 1 calc PR E 2 C82 C 0.7487(15) 0.9811(11) 0.5642(15) 0.110(6) Uiso 0.50 1 d PD E 3 H82A H 0.6952 0.9641 0.5851 0.165 Uiso 0.50 1 calc PR E 3 H82B H 0.7676 0.9865 0.5120 0.165 Uiso 0.50 1 calc PR E 3 H82C H 0.7408 1.0301 0.5849 0.165 Uiso 0.50 1 calc PR E 3 C83 C 0.761(7) 0.987(5) 0.558(6) 0.30(6) Uiso 0.25 1 d PD E 1 H83A H 0.7012 0.9871 0.5878 0.448 Uiso 0.25 1 calc PR E 1 H83B H 0.7728 0.9805 0.5072 0.448 Uiso 0.25 1 calc PR E 1 H83C H 0.7728 1.0355 0.5629 0.448 Uiso 0.25 1 calc PR E 1 C84 C 0.4133(5) 0.9041(3) 0.5951(3) 0.0978(19) Uani 1 1 d D . . C85 C 0.4552(10) 0.9559(8) 0.6192(8) 0.105(4) Uiso 0.50 1 d PD F 1 H85A H 0.5049 0.9669 0.5778 0.158 Uiso 0.50 1 calc PR F 1 H85B H 0.4721 0.9297 0.6565 0.158 Uiso 0.50 1 calc PR F 1 H85C H 0.4148 1.0034 0.6384 0.158 Uiso 0.50 1 calc PR F 1 C86 C 0.4159(10) 0.9487(9) 0.6464(8) 0.108(4) Uiso 0.50 1 d P F 2 H86A H 0.4650 0.9723 0.6236 0.162 Uiso 0.50 1 calc PR F 2 H86B H 0.4201 0.9163 0.6865 0.162 Uiso 0.50 1 calc PR F 2 H86C H 0.3644 0.9883 0.6645 0.162 Uiso 0.50 1 calc PR F 2 C88 C 0.3471(13) 0.8823(13) 0.6692(12) 0.170(8) Uiso 0.50 1 d P F 1 H88A H 0.3155 0.9282 0.6980 0.254 Uiso 0.50 1 calc PR F 1 H88B H 0.3760 0.8471 0.6947 0.254 Uiso 0.50 1 calc PR F 1 H88C H 0.3082 0.8581 0.6616 0.254 Uiso 0.50 1 calc PR F 1 C89 C 0.3641(7) 0.9421(6) 0.5526(6) 0.078(3) Uiso 0.50 1 d P F 1 H89A H 0.3309 0.9079 0.5495 0.116 Uiso 0.50 1 calc PR F 1 H89B H 0.4031 0.9541 0.5041 0.116 Uiso 0.50 1 calc PR F 1 H89C H 0.3263 0.9889 0.5767 0.116 Uiso 0.50 1 calc PR F 1 C90 C 0.4182(11) 0.9530(9) 0.5265(8) 0.131(5) Uiso 0.50 1 d PD F 2 H90A H 0.4072 0.9248 0.4947 0.197 Uiso 0.50 1 calc PR F 2 H90B H 0.4745 0.9643 0.5011 0.197 Uiso 0.50 1 calc PR F 2 H90C H 0.3761 1.0005 0.5407 0.197 Uiso 0.50 1 calc PR F 2 C91 C 0.5030(2) 0.8427(2) 0.2261(2) 0.0531(9) Uani 1 1 d . . . C92 C 0.4937(13) 0.9158(11) 0.2612(11) 0.054(5) Uiso 0.20 1 d P G 1 H92A H 0.5492 0.9214 0.2553 0.082 Uiso 0.20 1 calc PR G 1 H92B H 0.4567 0.9141 0.3126 0.082 Uiso 0.20 1 calc PR G 1 H92C H 0.4693 0.9589 0.2385 0.082 Uiso 0.20 1 calc PR G 1 C93 C 0.4175(5) 0.8805(4) 0.2837(4) 0.096(2) Uiso 0.80 1 d P G 2 H93A H 0.3926 0.9253 0.2631 0.143 Uiso 0.80 1 calc PR G 2 H93B H 0.4254 0.8958 0.3241 0.143 Uiso 0.80 1 calc PR G 2 H93C H 0.3799 0.8446 0.3008 0.143 Uiso 0.80 1 calc PR G 2 C94 C 0.4172(15) 0.8275(15) 0.2441(14) 0.076(6) Uiso 0.20 1 d P G 1 H94A H 0.3879 0.8663 0.2213 0.115 Uiso 0.20 1 calc PR G 1 H94B H 0.3844 0.8291 0.2964 0.115 Uiso 0.20 1 calc PR G 1 H94C H 0.4236 0.7774 0.2264 0.115 Uiso 0.20 1 calc PR G 1 C95 C 0.4868(4) 0.8154(4) 0.1674(3) 0.0798(17) Uiso 0.80 1 d P G 2 H95A H 0.4567 0.8583 0.1487 0.120 Uiso 0.80 1 calc PR G 2 H95B H 0.4526 0.7768 0.1870 0.120 Uiso 0.80 1 calc PR G 2 H95C H 0.5406 0.7936 0.1283 0.120 Uiso 0.80 1 calc PR G 2 C96 C 0.5497(16) 0.8550(15) 0.1442(13) 0.077(6) Uiso 0.20 1 d P G 1 H96A H 0.5630 0.8074 0.1192 0.115 Uiso 0.20 1 calc PR G 1 H96B H 0.6020 0.8712 0.1340 0.115 Uiso 0.20 1 calc PR G 1 H96C H 0.5138 0.8941 0.1276 0.115 Uiso 0.20 1 calc PR G 1 C97 C 0.5550(5) 0.9033(4) 0.1953(4) 0.095(2) Uiso 0.80 1 d P G 2 H97A H 0.6090 0.8817 0.1564 0.143 Uiso 0.80 1 calc PR G 2 H97B H 0.5650 0.9217 0.2333 0.143 Uiso 0.80 1 calc PR G 2 H97C H 0.5245 0.9456 0.1765 0.143 Uiso 0.80 1 calc PR G 2 C98 C 0.23543(18) 0.41485(17) 0.12981(16) 0.0320(6) Uani 1 1 d . . . C99 C 0.16920(19) 0.39257(18) 0.18879(17) 0.0365(7) Uani 1 1 d . . . H99 H 0.1490 0.3506 0.1836 0.044 Uiso 1 1 calc R . . C100 C 0.13087(19) 0.42890(19) 0.25526(17) 0.0396(7) Uani 1 1 d . . . C101 C 0.15758(19) 0.49399(19) 0.25866(17) 0.0386(7) Uani 1 1 d . . . H101 H 0.1299 0.5222 0.3020 0.046 Uiso 1 1 calc R . . C102 C 0.22318(18) 0.51961(17) 0.20111(17) 0.0343(7) Uani 1 1 d . . . C103 C 0.26441(17) 0.47664(17) 0.13883(16) 0.0307(6) Uani 1 1 d . . . C104 C 0.24588(19) 0.59308(18) 0.20646(18) 0.0387(7) Uani 1 1 d . . . H10A H 0.1931 0.6301 0.2325 0.046 Uiso 1 1 calc R . . H10B H 0.2731 0.6132 0.1572 0.046 Uiso 1 1 calc R . . C105 C 0.30340(19) 0.58859(18) 0.24352(17) 0.0389(7) Uani 1 1 d . . . C106 C 0.2696(2) 0.5943(2) 0.3185(2) 0.0571(10) Uani 1 1 d . . . H106 H 0.2108 0.5980 0.3453 0.068 Uiso 1 1 calc R . . C107 C 0.3185(3) 0.5946(3) 0.3549(2) 0.0702(13) Uani 1 1 d . H . C108 C 0.4032(2) 0.5929(3) 0.3138(2) 0.0597(11) Uani 1 1 d . . . H108 H 0.4374 0.5962 0.3376 0.072 Uiso 1 1 calc R . . C109 C 0.4405(2) 0.58660(18) 0.23953(18) 0.0402(7) Uani 1 1 d . . . C110 C 0.39000(19) 0.58107(17) 0.20526(16) 0.0341(7) Uani 1 1 d . . . C111 C 0.5335(2) 0.58781(19) 0.19793(18) 0.0408(8) Uani 1 1 d . . . H16 H 0.5426 0.6086 0.1492 0.049 Uiso 1 1 calc R . . H11B H 0.5477 0.6230 0.2222 0.049 Uiso 1 1 calc R . . C112 C 0.5937(2) 0.51193(18) 0.19007(17) 0.0368(7) Uani 1 1 d . . . C113 C 0.6191(2) 0.4832(2) 0.24461(19) 0.0482(9) Uani 1 1 d . . . H113 H 0.5959 0.5110 0.2880 0.058 Uiso 1 1 calc R . . C114 C 0.6774(3) 0.4151(2) 0.2379(2) 0.0515(9) Uani 1 1 d . I . C115 C 0.7150(2) 0.37949(19) 0.17197(19) 0.0438(8) Uani 1 1 d . . . H115 H 0.7583 0.3354 0.1648 0.053 Uiso 1 1 calc R . . C116 C 0.69175(19) 0.40570(17) 0.11551(17) 0.0350(7) Uani 1 1 d . . . C117 C 0.62706(18) 0.46926(17) 0.12744(16) 0.0324(6) Uani 1 1 d . . . C118 C 0.73702(19) 0.36494(18) 0.04404(17) 0.0365(7) Uani 1 1 d . . . H11C H 0.7981 0.3523 0.0317 0.044 Uiso 1 1 calc R . . H11D H 0.7283 0.4001 0.0065 0.044 Uiso 1 1 calc R . . C119 C 0.70940(18) 0.29273(17) 0.04192(16) 0.0343(7) Uani 1 1 d . . . C120 C 0.7473(2) 0.22387(18) 0.06274(18) 0.0393(7) Uani 1 1 d . . . H120 H 0.7891 0.2236 0.0794 0.047 Uiso 1 1 calc R . . C121 C 0.7263(2) 0.15555(19) 0.06015(18) 0.0402(7) Uani 1 1 d . J . C122 C 0.66751(19) 0.15865(18) 0.03184(17) 0.0371(7) Uani 1 1 d . . . H122 H 0.6538 0.1126 0.0271 0.045 Uiso 1 1 calc R . . C123 C 0.62819(18) 0.22583(18) 0.01025(16) 0.0339(7) Uani 1 1 d . . . C124 C 0.64695(18) 0.29312(17) 0.01899(15) 0.0319(6) Uani 1 1 d . . . C125 C 0.57354(19) 0.22430(18) -0.02917(16) 0.0353(7) Uani 1 1 d . . . H12A H 0.5801 0.2671 -0.0639 0.042 Uiso 1 1 calc R . . H12B H 0.5969 0.1771 -0.0576 0.042 Uiso 1 1 calc R . . C126 C 0.47978(18) 0.22852(17) 0.01447(15) 0.0322(6) Uani 1 1 d . . . C127 C 0.44911(19) 0.16232(18) 0.03656(16) 0.0357(7) Uani 1 1 d . . . H127 H 0.4883 0.1152 0.0289 0.043 Uiso 1 1 calc R . . C128 C 0.3627(2) 0.16215(18) 0.06975(17) 0.0365(7) Uani 1 1 d . K . C129 C 0.3082(2) 0.23193(18) 0.07644(16) 0.0348(7) Uani 1 1 d . . . H129 H 0.2495 0.2335 0.0968 0.042 Uiso 1 1 calc R . . C130 C 0.33568(18) 0.29990(17) 0.05472(16) 0.0319(6) Uani 1 1 d . . . C131 C 0.42209(18) 0.29735(16) 0.02684(15) 0.0304(6) Uani 1 1 d . . . C132 C 0.27281(18) 0.37383(17) 0.05918(16) 0.0332(7) Uani 1 1 d . . . H13A H 0.3011 0.4080 0.0201 0.040 Uiso 1 1 calc R . . H13B H 0.2264 0.3630 0.0505 0.040 Uiso 1 1 calc R . . C133 C 0.0630(2) 0.3970(2) 0.31994(19) 0.0513(9) Uani 1 1 d . . . C134 C 0.0998(3) 0.3144(3) 0.3317(2) 0.0717(12) Uani 1 1 d . . . H13C H 0.1176 0.2853 0.2881 0.108 Uiso 1 1 calc R . . H13D H 0.0569 0.2928 0.3721 0.108 Uiso 1 1 calc R . . H13E H 0.1485 0.3119 0.3424 0.108 Uiso 1 1 calc R . . C135 C -0.0140(3) 0.4017(3) 0.3043(2) 0.0773(14) Uani 1 1 d . . . H13F H 0.0027 0.3727 0.2609 0.116 Uiso 1 1 calc R . . H13G H -0.0372 0.4548 0.2968 0.116 Uiso 1 1 calc R . . H13H H -0.0569 0.3806 0.3452 0.116 Uiso 1 1 calc R . . C136 C 0.0354(3) 0.4397(3) 0.3892(2) 0.0679(12) Uani 1 1 d . . . H13I H -0.0051 0.4156 0.4293 0.102 Uiso 1 1 calc R . . H13J H 0.0090 0.4924 0.3840 0.102 Uiso 1 1 calc R . . H13K H 0.0847 0.4385 0.3986 0.102 Uiso 1 1 calc R . . C138 C 0.2811(4) 0.5974(3) 0.4383(3) 0.0973(17) Uiso 1 1 d D . . C140 C 0.2181(8) 0.5373(8) 0.4726(7) 0.057(3) Uiso 0.33 1 d PD H 1 H14A H 0.2003 0.5340 0.5249 0.085 Uiso 0.33 1 calc PR H 1 H14B H 0.2479 0.4872 0.4514 0.085 Uiso 0.33 1 calc PR H 1 H14C H 0.1685 0.5550 0.4621 0.085 Uiso 0.33 1 calc PR H 1 C141 C 0.1932(7) 0.5864(10) 0.4738(7) 0.062(3) Uiso 0.33 1 d PD H 2 H14D H 0.1918 0.5351 0.4641 0.094 Uiso 0.33 1 calc PR H 2 H14E H 0.1581 0.6236 0.4549 0.094 Uiso 0.33 1 calc PR H 2 H14F H 0.1715 0.5931 0.5258 0.094 Uiso 0.33 1 calc PR H 2 C142 C 0.1810(8) 0.6361(10) 0.4666(9) 0.080(4) Uiso 0.33 1 d PD H 3 H14G H 0.1526 0.6034 0.4543 0.120 Uiso 0.33 1 calc PR H 3 H14H H 0.1741 0.6858 0.4435 0.120 Uiso 0.33 1 calc PR H 3 H14I H 0.1561 0.6422 0.5189 0.120 Uiso 0.33 1 calc PR H 3 C143 C 0.2852(5) 0.6750(4) 0.4579(4) 0.129(2) Uiso 1 1 d D H 3 H14J H 0.2533 0.7151 0.4383 0.194 Uiso 1 1 calc R H 3 H14K H 0.3440 0.6800 0.4376 0.194 Uiso 1 1 calc R H 3 H14L H 0.2609 0.6795 0.5104 0.194 Uiso 1 1 calc R H 3 C144 C 0.3409(5) 0.5414(4) 0.4652(4) 0.131(2) Uiso 1 1 d D H 1 H14M H 0.3134 0.5372 0.5178 0.196 Uiso 1 1 calc R H 1 H14N H 0.3927 0.5599 0.4512 0.196 Uiso 1 1 calc R H 1 H14O H 0.3546 0.4915 0.4439 0.196 Uiso 1 1 calc R H 1 C145 C 0.7019(3) 0.3812(2) 0.2998(2) 0.0728(13) Uani 1 1 d D . . C146 C 0.6257(5) 0.4245(5) 0.3764(4) 0.0537(18) Uiso 0.50 1 d PD I 2 H14P H 0.6325 0.3978 0.4182 0.081 Uiso 0.50 1 calc PR I 2 H14Q H 0.5702 0.4234 0.3792 0.081 Uiso 0.50 1 calc PR I 2 H14R H 0.6306 0.4772 0.3761 0.081 Uiso 0.50 1 calc PR I 2 C147 C 0.7604(6) 0.4265(6) 0.3080(5) 0.061(2) Uiso 0.50 1 d PD I 1 H14S H 0.7783 0.4029 0.3456 0.091 Uiso 0.50 1 calc PR I 1 H14T H 0.7300 0.4788 0.3214 0.091 Uiso 0.50 1 calc PR I 1 H14U H 0.8101 0.4264 0.2623 0.091 Uiso 0.50 1 calc PR I 1 C148 C 0.7812(6) 0.3916(6) 0.2900(5) 0.065(2) Uiso 0.50 1 d PD I 2 H14V H 0.7917 0.3723 0.3323 0.098 Uiso 0.50 1 calc PR I 2 H14W H 0.7822 0.4457 0.2836 0.098 Uiso 0.50 1 calc PR I 2 H14$ H 0.8250 0.3640 0.2472 0.098 Uiso 0.50 1 calc PR I 2 C149 C 0.7755(7) 0.3026(6) 0.2736(6) 0.097(3) Uiso 0.50 1 d PD I 1 H22 H 0.8237 0.3132 0.2304 0.145 Uiso 0.50 1 calc PR I 1 H29 H 0.7526 0.2639 0.2627 0.145 Uiso 0.50 1 calc PR I 1 H9 H 0.7936 0.2841 0.3121 0.145 Uiso 0.50 1 calc PR I 1 C150 C 0.6863(6) 0.3014(5) 0.3141(5) 0.062(2) Uiso 0.50 1 d PD I 2 H24 H 0.7249 0.2697 0.2722 0.094 Uiso 0.50 1 calc PR I 2 H33 H 0.6281 0.3023 0.3229 0.094 Uiso 0.50 1 calc PR I 2 H26 H 0.6960 0.2804 0.3564 0.094 Uiso 0.50 1 calc PR I 2 C151 C 0.6374(7) 0.3614(7) 0.3621(6) 0.096(3) Uiso 0.50 1 d PD I 1 H15D H 0.6600 0.3390 0.3970 0.143 Uiso 0.50 1 calc PR I 1 H15E H 0.6130 0.3246 0.3504 0.143 Uiso 0.50 1 calc PR I 1 H15F H 0.5937 0.4069 0.3826 0.143 Uiso 0.50 1 calc PR I 1 C152 C 0.7715(2) 0.08149(19) 0.0828(2) 0.0502(9) Uani 1 1 d D . . C153 C 0.7441(11) 0.0865(9) 0.1664(7) 0.043(4) Uiso 0.25 1 d PD J 2 H15G H 0.7657 0.0377 0.1841 0.065 Uiso 0.25 1 calc PR J 2 H15H H 0.6825 0.0988 0.1912 0.065 Uiso 0.25 1 calc PR J 2 H15I H 0.7670 0.1261 0.1757 0.065 Uiso 0.25 1 calc PR J 2 C154 C 0.7758(8) 0.0939(6) 0.1548(6) 0.063(3) Uiso 0.50 1 d P J 1 H15J H 0.8010 0.0458 0.1711 0.094 Uiso 0.50 1 calc PR J 1 H15K H 0.7188 0.1125 0.1914 0.094 Uiso 0.50 1 calc PR J 1 H15L H 0.8103 0.1313 0.1473 0.094 Uiso 0.50 1 calc PR J 1 C155 C 0.8165(10) 0.0954(8) 0.1269(8) 0.040(3) Uiso 0.25 1 d P J 3 H15M H 0.8326 0.0478 0.1496 0.060 Uiso 0.25 1 calc PR J 3 H15N H 0.7787 0.1329 0.1641 0.060 Uiso 0.25 1 calc PR J 3 H15O H 0.8670 0.1145 0.0953 0.060 Uiso 0.25 1 calc PR J 3 C156 C 0.8659(8) 0.0690(10) 0.0428(9) 0.043(4) Uiso 0.25 1 d PD J 2 H15P H 0.8821 0.0633 -0.0086 0.065 Uiso 0.25 1 calc PR J 2 H15Q H 0.8920 0.0230 0.0612 0.065 Uiso 0.25 1 calc PR J 2 H15R H 0.8849 0.1127 0.0499 0.065 Uiso 0.25 1 calc PR J 2 C157 C 0.8609(7) 0.0583(8) 0.0235(7) 0.071(3) Uiso 0.50 1 d P J 1 H15S H 0.8912 0.0991 0.0157 0.106 Uiso 0.50 1 calc PR J 1 H15T H 0.8577 0.0491 -0.0212 0.106 Uiso 0.50 1 calc PR J 1 H15U H 0.8907 0.0120 0.0382 0.106 Uiso 0.50 1 calc PR J 1 C158 C 0.8389(12) 0.0424(11) 0.0120(10) 0.060(5) Uiso 0.25 1 d P J 3 H15V H 0.8763 0.0768 -0.0161 0.090 Uiso 0.25 1 calc PR J 3 H15W H 0.8112 0.0297 -0.0159 0.090 Uiso 0.25 1 calc PR J 3 H15$ H 0.8720 -0.0041 0.0233 0.090 Uiso 0.25 1 calc PR J 3 C159 C 0.7377(5) 0.0118(5) 0.0794(5) 0.0508(19) Uiso 0.50 1 d P J 2 H27 H 0.7512 0.0021 0.0292 0.076 Uiso 0.50 1 calc PR J 2 H15 H 0.6766 0.0218 0.1073 0.076 Uiso 0.50 1 calc PR J 2 H28 H 0.7641 -0.0326 0.0994 0.076 Uiso 0.50 1 calc PR J 2 C160 C 0.7148(6) 0.0251(6) 0.1157(6) 0.068(2) Uiso 0.50 1 d P J 1 H16A H 0.7008 0.0090 0.0791 0.103 Uiso 0.50 1 calc PR J 1 H16B H 0.6630 0.0489 0.1556 0.103 Uiso 0.50 1 calc PR J 1 H16C H 0.7440 -0.0192 0.1336 0.103 Uiso 0.50 1 calc PR J 1 C161 C 0.3309(2) 0.08813(19) 0.0921(2) 0.0480(8) Uani 1 1 d . . . C162 C 0.3736(4) 0.0379(4) 0.1346(4) 0.0756(16) Uiso 0.80 1 d P K 1 H16D H 0.3577 0.0623 0.1803 0.113 Uiso 0.80 1 calc PR K 1 H16E H 0.4348 0.0295 0.1071 0.113 Uiso 0.80 1 calc PR K 1 H16F H 0.3562 -0.0109 0.1443 0.113 Uiso 0.80 1 calc PR K 1 C163 C 0.3958(14) 0.0163(12) 0.0878(13) 0.062(5) Uiso 0.20 1 d P K 2 H16G H 0.3673 -0.0245 0.1144 0.093 Uiso 0.20 1 calc PR K 2 H16H H 0.4326 0.0252 0.1088 0.093 Uiso 0.20 1 calc PR K 2 H16I H 0.4297 0.0016 0.0373 0.093 Uiso 0.20 1 calc PR K 2 C164 C 0.3539(5) 0.0466(4) 0.0211(4) 0.099(2) Uiso 0.80 1 d P K 1 H16J H 0.3371 -0.0025 0.0329 0.148 Uiso 0.80 1 calc PR K 1 H16K H 0.4148 0.0385 -0.0081 0.148 Uiso 0.80 1 calc PR K 1 H16L H 0.3242 0.0776 -0.0060 0.148 Uiso 0.80 1 calc PR K 1 C165 C 0.2807(16) 0.0774(14) 0.0549(14) 0.074(6) Uiso 0.20 1 d P K 2 H16M H 0.2629 0.0289 0.0698 0.112 Uiso 0.20 1 calc PR K 2 H16N H 0.3146 0.0774 0.0028 0.112 Uiso 0.20 1 calc PR K 2 H16O H 0.2308 0.1188 0.0673 0.112 Uiso 0.20 1 calc PR K 2 C166 C 0.2372(4) 0.0998(3) 0.1337(3) 0.0720(15) Uiso 0.80 1 d P K 1 H16P H 0.2213 0.0505 0.1482 0.108 Uiso 0.80 1 calc PR K 1 H16Q H 0.2095 0.1268 0.1035 0.108 Uiso 0.80 1 calc PR K 1 H16R H 0.2196 0.1298 0.1766 0.108 Uiso 0.80 1 calc PR K 1 C167 C 0.2674(14) 0.0968(13) 0.1736(12) 0.064(5) Uiso 0.20 1 d P K 2 H16S H 0.2188 0.1378 0.1786 0.096 Uiso 0.20 1 calc PR K 2 H16T H 0.2954 0.1089 0.2015 0.096 Uiso 0.20 1 calc PR K 2 H16U H 0.2483 0.0492 0.1914 0.096 Uiso 0.20 1 calc PR K 2 C168 C 0.9687(3) 0.4859(3) 0.0626(3) 0.0853(14) Uiso 1 1 d . . . C169 C 0.8836(6) 0.4848(6) 0.0504(6) 0.079(3) Uiso 0.50 1 d P . . C170 C 0.8860(4) 0.4976(3) -0.0078(3) 0.0948(16) Uiso 1 1 d . . . C171 C 0.9426(7) 0.5121(6) -0.0670(6) 0.084(3) Uiso 0.50 1 d P . . C172 C 0.9694(5) 0.4977(5) 0.0021(4) 0.0561(19) Uiso 0.50 1 d P . . C200 C -0.154(3) 0.144(3) 0.452(3) 0.183(16) Uiso 0.33 1 d P . . C201 C -0.131(4) 0.150(3) 0.471(3) 0.21(2) Uiso 0.33 1 d P . . C202 C -0.0838(19) 0.1819(19) 0.423(2) 0.138(10) Uiso 0.33 1 d P . . C203 C -0.084(3) 0.197(2) 0.387(3) 0.164(14) Uiso 0.33 1 d P . . C204 C -0.1055(17) 0.1380(14) 0.3931(16) 0.101(6) Uiso 0.33 1 d P . . C205 C -0.054(2) 0.184(2) 0.341(2) 0.125(9) Uiso 0.33 1 d P . . C206 C -0.0690(17) 0.1463(14) 0.3492(15) 0.093(6) Uiso 0.33 1 d P . . C207 C 0.003(2) 0.1483(17) 0.298(2) 0.115(10) Uiso 0.33 1 d P . . C208 C -0.036(3) 0.178(2) 0.293(3) 0.168(14) Uiso 0.33 1 d P . . C209 C 0.004(2) 0.145(2) 0.267(2) 0.121(10) Uiso 0.33 1 d P . . C210 C -0.010(2) 0.126(2) 0.243(2) 0.116(10) Uiso 0.33 1 d P . . C211 C 0.0186(13) 0.1060(12) 0.2238(11) 0.081(6) Uiso 0.33 1 d P . . C212 C -0.0405(19) 0.0899(19) 0.2305(18) 0.103(8) Uiso 0.33 1 d P . . C213 C -0.034(2) 0.066(2) 0.213(2) 0.159(17) Uiso 0.33 1 d P . . C214 C -0.088(3) 0.052(3) 0.273(3) 0.153(17) Uiso 0.33 1 d P . . C215 C -0.105(4) 0.077(3) 0.282(3) 0.159(18) Uiso 0.33 1 d P . . C216 C -0.070(4) 0.108(3) 0.287(3) 0.200(16) Uiso 0.33 1 d P . . C217 C -0.122(2) 0.084(2) 0.331(3) 0.129(12) Uiso 0.33 1 d P . . C218 C -0.1154(16) 0.0776(16) 0.357(2) 0.091(7) Uiso 0.33 1 d P . . C219 C -0.133(4) 0.083(4) 0.392(4) 0.27(4) Uiso 0.33 1 d P . . C220 C -0.125(2) 0.128(2) 0.360(2) 0.134(9) Uiso 0.33 1 d P . . C88A C 0.3290(9) 0.8840(9) 0.6349(9) 0.121(5) Uiso 0.50 1 d PD F 2 H88D H 0.2881 0.9281 0.6621 0.181 Uiso 0.50 1 calc PR F 2 H88E H 0.3327 0.8418 0.6681 0.181 Uiso 0.50 1 calc PR F 2 H88F H 0.3109 0.8690 0.6006 0.181 Uiso 0.50 1 calc PR F 2 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 O1 0.0379(12) 0.0412(12) 0.0347(11) 0.0024(9) -0.0111(9) -0.0189(10) O2 0.0401(12) 0.0422(13) 0.0349(11) 0.0012(9) -0.0201(10) -0.0058(10) O3 0.0415(12) 0.0381(12) 0.0466(13) 0.0081(10) -0.0261(10) -0.0095(10) O4 0.0324(11) 0.0523(14) 0.0342(12) 0.0017(10) -0.0122(9) -0.0122(10) O5 0.0397(12) 0.0331(12) 0.0471(13) 0.0067(10) -0.0181(10) -0.0125(10) O6 0.0472(14) 0.0595(16) 0.0656(17) 0.0114(13) -0.0257(13) -0.0147(12) O8 0.0523(15) 0.0569(16) 0.0585(16) 0.0137(12) -0.0297(13) -0.0180(12) O11 0.0513(15) 0.0676(17) 0.0536(15) 0.0142(13) -0.0235(12) -0.0240(13) C15 0.108(4) 0.075(3) 0.068(3) -0.006(2) -0.040(3) -0.009(3) C16 0.062(2) 0.066(3) 0.0348(19) 0.0005(17) -0.0180(17) -0.012(2) C17 0.047(2) 0.082(3) 0.063(3) 0.012(2) -0.0156(19) -0.022(2) C18 0.070(3) 0.078(4) 0.100(4) 0.016(3) -0.023(3) -0.046(3) C19 0.103(4) 0.056(3) 0.081(3) 0.023(2) -0.032(3) -0.025(3) C20 0.078(3) 0.072(3) 0.062(3) 0.016(2) -0.039(2) -0.005(3) C21 0.064(3) 0.085(3) 0.045(2) 0.005(2) -0.0323(19) -0.018(2) C22 0.0358(17) 0.0381(18) 0.054(2) -0.0026(15) -0.0198(15) -0.0101(14) C23 0.0367(17) 0.0417(19) 0.056(2) -0.0023(16) -0.0258(16) -0.0073(14) C24 0.0342(16) 0.0358(17) 0.0499(19) -0.0014(14) -0.0214(15) -0.0055(13) C25 0.0313(16) 0.0400(18) 0.055(2) -0.0017(15) -0.0197(15) -0.0082(14) C26 0.0338(16) 0.0376(18) 0.053(2) -0.0044(15) -0.0225(15) -0.0038(14) C27 0.0421(18) 0.0368(18) 0.050(2) 0.0016(15) -0.0213(16) -0.0108(14) C28 0.0367(17) 0.047(2) 0.053(2) 0.0005(16) -0.0235(16) -0.0079(15) C29 0.0330(17) 0.050(2) 0.047(2) 0.0002(16) -0.0196(15) -0.0040(15) C30 0.0345(17) 0.046(2) 0.0475(19) -0.0001(15) -0.0153(15) -0.0064(15) O31 0.0633(18) 0.092(2) 0.0617(18) 0.0118(16) -0.0304(15) -0.0315(16) C31 0.0359(18) 0.047(2) 0.050(2) -0.0052(16) -0.0126(16) -0.0061(15) C32 0.043(2) 0.061(2) 0.053(2) -0.0099(18) -0.0188(17) -0.0112(18) C33 0.0376(18) 0.064(2) 0.048(2) 0.0018(17) -0.0188(16) -0.0088(17) C34 0.0361(17) 0.055(2) 0.048(2) 0.0084(16) -0.0204(16) -0.0122(16) C36 0.056(2) 0.100(3) 0.0363(19) 0.001(2) -0.0191(18) -0.025(2) C37 0.059(3) 0.122(4) 0.043(2) -0.007(2) -0.011(2) -0.033(3) C38 0.076(3) 0.128(5) 0.054(3) -0.029(3) -0.015(2) -0.034(3) C39 0.057(3) 0.143(5) 0.046(2) -0.021(3) -0.008(2) -0.024(3) C40 0.059(3) 0.118(4) 0.036(2) 0.001(2) -0.0166(19) -0.031(3) C41 0.059(2) 0.098(3) 0.035(2) 0.010(2) -0.0194(19) -0.025(2) C42 0.058(3) 0.130(4) 0.041(2) 0.009(2) -0.0188(19) -0.030(3) C43 0.052(2) 0.096(3) 0.037(2) 0.011(2) -0.0114(18) -0.028(2) C44 0.079(3) 0.096(4) 0.040(2) 0.012(2) -0.025(2) -0.038(3) O45 0.0608(18) 0.096(2) 0.0528(16) 0.0063(16) -0.0237(14) -0.0196(17) C45 0.085(3) 0.075(3) 0.045(2) 0.014(2) -0.027(2) -0.026(3) C46 0.063(3) 0.074(3) 0.047(2) 0.014(2) -0.025(2) -0.024(2) C47 0.052(2) 0.075(3) 0.041(2) 0.0206(19) -0.0153(17) -0.030(2) C48 0.057(2) 0.083(3) 0.040(2) 0.014(2) -0.0168(18) -0.030(2) C49 0.044(2) 0.069(3) 0.058(2) 0.015(2) -0.0210(18) -0.0267(19) C50 0.0422(19) 0.058(2) 0.051(2) 0.0058(17) -0.0219(17) -0.0238(17) C51 0.0410(19) 0.052(2) 0.050(2) -0.0038(17) -0.0191(16) -0.0126(16) C52 0.047(2) 0.047(2) 0.053(2) -0.0017(16) -0.0275(17) -0.0168(16) C53 0.0439(19) 0.048(2) 0.0472(19) -0.0006(16) -0.0226(16) -0.0197(16) C54 0.0393(18) 0.0438(19) 0.050(2) 0.0003(15) -0.0209(16) -0.0198(15) C55 0.0423(19) 0.046(2) 0.059(2) 0.0095(17) -0.0267(17) -0.0216(16) C56 0.0428(19) 0.045(2) 0.059(2) -0.0007(17) -0.0230(17) -0.0167(16) C57 0.0392(18) 0.0439(19) 0.055(2) 0.0002(16) -0.0245(16) -0.0081(15) C67 0.058(2) 0.054(2) 0.061(2) -0.0062(19) -0.017(2) -0.0208(19) C74 0.087(4) 0.146(6) 0.083(4) -0.046(4) -0.003(3) -0.039(4) C84 0.158(6) 0.073(3) 0.074(3) 0.004(3) -0.067(4) -0.010(4) C91 0.058(2) 0.049(2) 0.057(2) -0.0026(17) -0.0313(19) -0.0057(18) C98 0.0292(15) 0.0342(16) 0.0370(16) 0.0028(13) -0.0182(13) -0.0077(12) C99 0.0330(16) 0.0359(17) 0.0454(18) 0.0048(14) -0.0194(14) -0.0123(13) C100 0.0313(16) 0.0451(19) 0.0423(18) 0.0069(15) -0.0146(14) -0.0126(14) C101 0.0278(15) 0.0468(19) 0.0358(17) -0.0016(14) -0.0092(13) -0.0054(14) C102 0.0280(15) 0.0361(17) 0.0399(17) -0.0004(13) -0.0154(13) -0.0065(13) C103 0.0272(14) 0.0342(16) 0.0340(16) 0.0065(12) -0.0155(12) -0.0102(12) C104 0.0320(16) 0.0368(17) 0.0448(18) -0.0059(14) -0.0133(14) -0.0056(13) C105 0.0347(16) 0.0394(18) 0.0417(18) -0.0068(14) -0.0112(14) -0.0128(14) C106 0.043(2) 0.082(3) 0.043(2) -0.0195(19) -0.0037(16) -0.028(2) C107 0.059(2) 0.114(4) 0.041(2) -0.023(2) -0.0068(18) -0.043(3) C108 0.053(2) 0.093(3) 0.042(2) -0.019(2) -0.0160(17) -0.030(2) C109 0.0411(18) 0.0386(18) 0.0420(18) -0.0076(14) -0.0134(15) -0.0153(14) C110 0.0368(16) 0.0332(16) 0.0304(15) -0.0003(12) -0.0098(13) -0.0122(13) C111 0.0413(18) 0.0432(19) 0.0435(18) -0.0047(15) -0.0163(15) -0.0200(15) C112 0.0414(17) 0.0360(17) 0.0392(17) 0.0046(13) -0.0168(14) -0.0217(14) C113 0.068(2) 0.053(2) 0.0403(19) 0.0058(16) -0.0286(18) -0.0334(19) C114 0.080(3) 0.046(2) 0.055(2) 0.0140(17) -0.047(2) -0.032(2) C115 0.051(2) 0.0390(18) 0.058(2) 0.0132(16) -0.0375(18) -0.0183(15) C116 0.0358(16) 0.0336(16) 0.0434(17) 0.0072(13) -0.0209(14) -0.0164(13) C117 0.0327(15) 0.0370(17) 0.0332(16) 0.0063(13) -0.0155(13) -0.0174(13) C118 0.0280(15) 0.0385(17) 0.0460(18) 0.0045(14) -0.0182(14) -0.0096(13) C119 0.0291(15) 0.0366(17) 0.0375(16) 0.0003(13) -0.0134(13) -0.0089(13) C120 0.0359(17) 0.0396(18) 0.0477(19) 0.0016(14) -0.0239(15) -0.0058(14) C121 0.0389(17) 0.0380(18) 0.0454(19) -0.0007(14) -0.0206(15) -0.0052(14) C122 0.0368(17) 0.0314(16) 0.0429(18) -0.0043(13) -0.0164(14) -0.0054(13) C123 0.0292(15) 0.0394(17) 0.0297(15) -0.0039(13) -0.0082(12) -0.0073(13) C124 0.0278(14) 0.0356(16) 0.0287(15) 0.0028(12) -0.0102(12) -0.0047(12) C125 0.0369(16) 0.0370(17) 0.0307(15) -0.0057(13) -0.0121(13) -0.0069(13) C126 0.0343(16) 0.0365(17) 0.0312(15) -0.0043(12) -0.0177(13) -0.0078(13) C127 0.0375(17) 0.0347(17) 0.0364(16) -0.0050(13) -0.0165(14) -0.0064(13) C128 0.0403(17) 0.0358(17) 0.0380(17) -0.0028(13) -0.0194(14) -0.0093(14) C129 0.0355(16) 0.0391(17) 0.0349(16) -0.0009(13) -0.0162(13) -0.0138(13) C130 0.0352(16) 0.0357(16) 0.0319(15) 0.0005(12) -0.0197(13) -0.0095(13) C131 0.0360(16) 0.0313(16) 0.0302(15) 0.0032(12) -0.0171(13) -0.0135(13) C132 0.0322(15) 0.0344(16) 0.0387(17) 0.0016(13) -0.0188(13) -0.0104(13) C133 0.0394(19) 0.061(2) 0.046(2) 0.0082(17) -0.0091(16) -0.0185(17) C134 0.080(3) 0.066(3) 0.062(3) 0.024(2) -0.020(2) -0.032(2) C135 0.044(2) 0.120(4) 0.066(3) 0.012(3) -0.011(2) -0.043(3) C136 0.055(2) 0.079(3) 0.050(2) 0.004(2) -0.0007(19) -0.023(2) C145 0.123(4) 0.058(3) 0.076(3) 0.020(2) -0.074(3) -0.035(3) C152 0.058(2) 0.0308(18) 0.070(2) 0.0015(16) -0.037(2) -0.0028(16) C161 0.052(2) 0.0355(18) 0.059(2) 0.0010(16) -0.0229(18) -0.0148(16) _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 O1 C103 1.393(3) . ? C1 C2 1.485(9) . ? O2 C117 1.384(3) . ? C2 C7 1.349(9) . ? C2 C3 1.398(8) . ? O3 C124 1.389(4) . ? C3 C4 1.419(10) . ? O4 C110 1.383(4) . ? C4 C5 1.369(11) . ? O5 C131 1.386(3) . ? C5 C6 1.383(10) . ? O6 C55 1.385(4) . ? C6 C7 1.363(9) . ? O8 C27 1.387(4) . ? C8 C9 1.514(16) . ? C9 C14 1.383(15) . ? C9 C10 1.397(19) . ? C10 C11 1.395(19) . ? O11 C34 1.387(4) . ? C11 C12 1.444(19) . ? C12 C13 1.449(18) . ? C13 C14 1.420(16) . ? C15 C16 1.496(6) . ? C16 C17 1.369(6) . ? C16 C21 1.392(6) . ? C17 C18 1.377(7) . ? C18 C19 1.374(7) . ? C19 C20 1.374(7) . ? C20 C21 1.372(6) . ? C22 C23 1.389(5) . ? C22 C27 1.391(5) . ? C22 C56 1.522(4) . ? C23 C24 1.398(4) . ? C24 C25 1.396(4) . ? C24 C57 1.532(5) . ? C25 C26 1.386(5) . ? C26 C27 1.397(5) . ? C26 C28 1.525(4) . ? C28 C29 1.524(5) . ? C29 C34 1.392(5) . ? C29 C30 1.398(5) . ? C30 C31 1.394(5) . ? O31 C41 1.363(5) . ? C31 C32 1.385(5) . ? C31 C67 1.542(5) . ? C32 C33 1.386(5) . ? C33 C34 1.395(5) . ? C33 C35 1.513(5) . ? C35 C36 1.512(6) . ? C36 C37 1.379(7) . ? C36 C41 1.401(6) . ? C37 C38 1.389(7) . ? C38 C39 1.406(7) . ? C38 C74 1.498(8) . ? C39 C40 1.380(7) . ? C40 C41 1.405(6) . ? C40 C42 1.515(6) . ? C42 C43 1.520(6) . ? C43 C48 1.379(6) . ? C43 C44 1.379(7) . ? C44 C45 1.409(6) . ? O45 C48 1.387(5) . ? C45 C46 1.392(6) . ? C45 C84 1.518(7) . ? C46 C47 1.380(6) . ? C47 C48 1.397(6) . ? C47 C49 1.518(6) . ? C49 C50 1.514(5) . ? C50 C51 1.387(5) . ? C50 C55 1.391(5) . ? C51 C52 1.396(5) . ? C52 C53 1.397(5) . ? C52 C91 1.536(5) . ? C53 C54 1.391(5) . ? C54 C55 1.392(5) . ? C54 C56 1.517(5) . ? C57 C63 1.444(19) . ? C57 C58 1.45(2) . ? C57 C65 1.517(9) . ? C57 C62 1.542(10) . ? C57 C64 1.557(15) . ? C57 C59 1.561(10) . ? C57 C60 1.568(16) . ? C57 C66 1.605(15) . ? C57 C61 1.608(13) . ? C67 C72 1.484(14) . ? C67 C69 1.484(9) . ? C67 C73 1.527(8) . ? C67 C70 1.542(14) . ? C67 C71 1.558(10) . ? C67 C68 1.628(13) . ? C74 C81 1.27(3) . ? C74 C80 1.476(15) . ? C74 C77 1.545(18) . ? C74 C78 1.55(2) . ? C74 C83 1.56(2) . ? C74 C75 1.56(2) . ? C74 C76 1.576(15) . ? C74 C82 1.574(13) . ? C74 C79 1.634(11) . ? C84 C86 1.421(15) . ? C84 C88A 1.494(13) . ? C84 C89 1.507(11) . ? C84 C88 1.56(2) . ? C84 C90 1.565(13) . ? C84 C85 1.566(12) . ? C91 C94 1.51(2) . ? C91 C95 1.512(7) . ? C91 C92 1.52(2) . ? C91 C97 1.520(8) . ? C91 C93 1.535(8) . ? C91 C96 1.54(2) . ? C98 C99 1.391(4) . ? C98 C103 1.402(4) . ? C98 C132 1.509(4) . ? C99 C100 1.397(5) . ? C100 C101 1.394(5) . ? C100 C133 1.538(4) . ? C101 C102 1.396(4) . ? C102 C103 1.389(4) . ? C102 C104 1.511(4) . ? C104 C105 1.511(4) . ? C105 C110 1.391(4) . ? C105 C106 1.400(5) . ? C106 C107 1.380(6) . ? C107 C108 1.384(5) . ? C107 C138 1.553(7) . ? C108 C109 1.386(5) . ? C109 C110 1.393(4) . ? C109 C111 1.521(4) . ? C111 C112 1.514(5) . ? C112 C113 1.394(5) . ? C112 C117 1.398(4) . ? C113 C114 1.396(5) . ? C114 C115 1.383(5) . ? C114 C145 1.543(5) . ? C115 C116 1.398(4) . ? C116 C117 1.389(4) . ? C116 C118 1.516(5) . ? C118 C119 1.517(4) . ? C119 C124 1.391(4) . ? C119 C120 1.395(4) . ? C120 C121 1.391(5) . ? C121 C122 1.398(4) . ? C121 C152 1.537(5) . ? C122 C123 1.390(4) . ? C123 C124 1.389(4) . ? C123 C125 1.526(4) . ? C125 C126 1.520(4) . ? C126 C127 1.390(4) . ? C126 C131 1.391(4) . ? C127 C128 1.404(4) . ? C128 C129 1.386(4) . ? C128 C161 1.531(5) . ? C129 C130 1.394(4) . ? C130 C131 1.397(4) . ? C130 C132 1.520(4) . ? C133 C136 1.525(6) . ? C133 C134 1.529(6) . ? C133 C135 1.534(5) . ? C138 C141 1.484(12) . ? C138 C143 1.532(8) . ? C138 C144 1.541(8) . ? C138 C142 1.634(13) . ? C138 C140 1.643(12) . ? C145 C151 1.391(11) . ? C145 C148 1.409(9) . ? C145 C150 1.513(9) . ? C145 C147 1.551(9) . ? C145 C149 1.656(11) . ? C145 C146 1.700(9) . ? C152 C156 1.506(13) . ? C152 C160 1.515(10) . ? C152 C155 1.523(14) . ? C152 C157 1.535(12) . ? C152 C159 1.545(9) . ? C152 C158 1.548(18) . ? C152 C154 1.561(11) . ? C152 C153 1.581(12) . ? C161 C165 1.47(2) . ? C161 C166 1.500(7) . ? C161 C162 1.505(7) . ? C161 C163 1.51(2) . ? C161 C164 1.564(8) . ? C161 C167 1.57(2) . ? C168 C172 1.235(9) . ? C168 C172 1.378(10) 2_765 ? C168 C171 1.646(12) 2_765 ? C168 C169 1.658(11) . ? C169 C170 1.181(11) . ? C169 C172 1.493(13) . ? C170 C171 1.257(11) . ? C170 C172 1.601(9) . ? C171 C168 1.646(12) 2_765 ? C171 C172 1.666(13) . ? C172 C172 1.087(14) 2_765 ? C172 C168 1.378(10) 2_765 ? C200 C201 0.71(6) . ? C200 C204 1.15(5) . ? C200 C202 1.44(6) . ? C200 C219 1.61(8) . ? C200 C203 1.76(7) . ? C200 C220 1.76(7) . ? C200 C206 2.01(5) . ? C201 C202 1.19(5) . ? C201 C204 1.50(6) . ? C201 C203 1.80(7) . ? C202 C203 0.78(5) . ? C202 C204 1.28(4) . ? C202 C205 1.53(6) . ? C202 C206 1.61(4) . ? C203 C205 0.88(5) . ? C203 C206 1.17(5) . ? C203 C204 1.19(4) . ? C203 C208 1.77(7) . ? C203 C220 1.81(6) . ? C203 C207 1.95(6) . ? C204 C206 0.88(3) . ? C204 C220 0.93(4) . ? C204 C219 1.21(7) . ? C204 C205 1.42(5) . ? C204 C218 1.48(4) . ? C204 C217 1.86(5) . ? C205 C206 0.77(3) . ? C205 C208 0.91(5) . ? C205 C207 1.13(5) . ? C205 C209 1.56(6) . ? C205 C220 1.70(5) . ? C205 C216 2.00(7) . ? C206 C220 1.05(4) . ? C206 C208 1.21(5) . ? C206 C207 1.28(4) . ? C206 C216 1.52(6) . ? C206 C218 1.62(4) . ? C206 C209 1.63(5) . ? C206 C219 1.72(7) . ? C206 C217 1.81(5) . ? C207 C209 0.63(5) . ? C207 C208 0.82(4) . ? C207 C210 1.38(5) . ? C207 C211 1.67(4) . ? C207 C216 1.75(7) . ? C208 C209 0.85(5) . ? C208 C210 1.33(6) . ? C208 C216 1.57(6) . ? C208 C211 1.82(6) . ? C208 C220 1.95(5) . ? C209 C210 0.79(4) . ? C209 C211 1.10(5) . ? C209 C216 1.51(7) . ? C209 C212 1.81(5) . ? C210 C211 0.57(4) . ? C210 C212 1.06(4) . ? C210 C216 1.17(6) . ? C210 C213 1.53(6) . ? C210 C215 1.94(7) . ? C210 C214 2.03(6) . ? C211 C212 1.11(4) . ? C211 C213 1.42(4) . ? C211 C216 1.56(7) . ? C212 C213 0.55(5) . ? C212 C216 1.11(6) . ? C212 C214 1.21(6) . ? C212 C215 1.24(6) . ? C212 C217 1.97(6) . ? C213 C214 1.23(5) . ? C213 C215 1.43(8) . ? C213 C216 1.58(7) . ? C214 C215 0.50(7) . ? C214 C217 1.23(7) . ? C214 C216 1.24(7) . ? C214 C218 1.67(6) . ? C215 C217 0.94(6) . ? C215 C216 0.99(7) . ? C215 C218 1.48(7) . ? C215 C220 1.82(8) . ? C216 C217 1.12(6) . ? C216 C218 1.43(7) . ? C216 C220 1.43(7) . ? C217 C218 0.58(5) . ? C217 C220 1.04(5) . ? C217 C219 1.19(8) . ? C218 C219 0.67(8) . ? C218 C220 0.89(4) . ? C219 C220 0.98(7) . ? 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 C7 C2 C3 113.2(7) . . ? C7 C2 C1 120.1(6) . . ? C3 C2 C1 126.7(7) . . ? C2 C3 C4 125.4(7) . . ? C5 C4 C3 118.0(8) . . ? C4 C5 C6 116.2(9) . . ? C7 C6 C5 124.1(8) . . ? C2 C7 C6 122.9(7) . . ? C14 C9 C10 137.3(16) . . ? C14 C9 C8 114.1(13) . . ? C10 C9 C8 108.6(16) . . ? C11 C10 C9 104(2) . . ? C10 C11 C12 127(2) . . ? C11 C12 C13 123(2) . . ? C14 C13 C12 112.8(17) . . ? C9 C14 C13 116.6(12) . . ? C17 C16 C21 117.9(4) . . ? C17 C16 C15 121.5(4) . . ? C21 C16 C15 120.5(4) . . ? C16 C17 C18 121.3(4) . . ? C19 C18 C17 120.1(5) . . ? C20 C19 C18 119.6(5) . . ? C21 C20 C19 119.9(4) . . ? C20 C21 C16 121.2(4) . . ? C23 C22 C27 118.7(3) . . ? C23 C22 C56 119.5(3) . . ? C27 C22 C56 121.6(3) . . ? C22 C23 C24 122.5(3) . . ? C25 C24 C23 116.5(3) . . ? C25 C24 C57 122.7(3) . . ? C23 C24 C57 120.8(3) . . ? C26 C25 C24 123.1(3) . . ? C25 C26 C27 118.2(3) . . ? C25 C26 C28 120.1(3) . . ? C27 C26 C28 121.3(3) . . ? O8 C27 C22 119.1(3) . . ? O8 C27 C26 119.9(3) . . ? C22 C27 C26 120.9(3) . . ? C29 C28 C26 119.0(3) . . ? C34 C29 C30 118.5(3) . . ? C34 C29 C28 121.2(3) . . ? C30 C29 C28 119.9(3) . . ? C31 C30 C29 122.5(3) . . ? C32 C31 C30 116.4(3) . . ? C32 C31 C67 120.7(3) . . ? C30 C31 C67 122.6(3) . . ? C31 C32 C33 123.5(3) . . ? C32 C33 C34 118.2(3) . . ? C32 C33 C35 120.7(3) . . ? C34 C33 C35 121.1(3) . . ? O11 C34 C29 119.7(3) . . ? O11 C34 C33 119.6(3) . . ? C29 C34 C33 120.6(3) . . ? C36 C35 C33 115.5(3) . . ? C37 C36 C41 119.0(4) . . ? C37 C36 C35 119.7(4) . . ? C41 C36 C35 121.3(4) . . ? C36 C37 C38 123.3(4) . . ? C37 C38 C39 115.9(5) . . ? C37 C38 C74 123.8(5) . . ? C39 C38 C74 120.4(5) . . ? C40 C39 C38 123.2(4) . . ? C39 C40 C41 118.5(4) . . ? C39 C40 C42 120.0(4) . . ? C41 C40 C42 121.4(5) . . ? O31 C41 C36 120.3(4) . . ? O31 C41 C40 120.0(4) . . ? C36 C41 C40 119.7(5) . . ? C40 C42 C43 115.9(4) . . ? C48 C43 C44 118.3(4) . . ? C48 C43 C42 122.0(4) . . ? C44 C43 C42 119.6(4) . . ? C43 C44 C45 123.4(4) . . ? C46 C45 C44 115.1(4) . . ? C46 C45 C84 121.5(4) . . ? C44 C45 C84 123.3(4) . . ? C47 C46 C45 123.4(4) . . ? C46 C47 C48 118.4(4) . . ? C46 C47 C49 120.5(4) . . ? C48 C47 C49 121.1(4) . . ? C43 C48 O45 119.2(4) . . ? C43 C48 C47 120.8(4) . . ? O45 C48 C47 119.9(4) . . ? C50 C49 C47 115.4(3) . . ? C51 C50 C55 118.1(3) . . ? C51 C50 C49 120.5(3) . . ? C55 C50 C49 121.3(3) . . ? C50 C51 C52 122.9(3) . . ? C51 C52 C53 116.4(3) . . ? C51 C52 C91 122.7(3) . . ? C53 C52 C91 120.8(3) . . ? C54 C53 C52 122.5(3) . . ? C55 C54 C53 118.2(3) . . ? C55 C54 C56 121.6(3) . . ? C53 C54 C56 120.0(3) . . ? O6 C55 C50 119.3(3) . . ? O6 C55 C54 119.6(3) . . ? C50 C55 C54 121.0(3) . . ? C54 C56 C22 116.0(3) . . ? C63 C57 C58 131.7(13) . . ? C63 C57 C65 87.6(10) . . ? C58 C57 C65 90.2(11) . . ? C63 C57 C24 112.2(8) . . ? C58 C57 C24 113.7(10) . . ? C65 C57 C24 109.9(4) . . ? C63 C57 C62 23.6(8) . . ? C58 C57 C62 119.8(11) . . ? C65 C57 C62 109.0(7) . . ? C24 C57 C62 111.7(4) . . ? C63 C57 C64 67.8(12) . . ? C58 C57 C64 109.8(13) . . ? C65 C57 C64 21.7(8) . . ? C24 C57 C64 108.3(8) . . ? C62 C57 C64 90.6(9) . . ? C63 C57 C59 124.2(10) . . ? C58 C57 C59 19.2(11) . . ? C65 C57 C59 108.4(7) . . ? C24 C57 C59 111.3(5) . . ? C62 C57 C59 106.4(7) . . ? C64 C57 C59 126.3(10) . . ? C63 C57 C60 113.7(13) . . ? C58 C57 C60 33.3(13) . . ? C65 C57 C60 120.0(10) . . ? C24 C57 C60 111.3(9) . . ? C62 C57 C60 93.7(10) . . ? C64 C57 C60 135.1(12) . . ? C59 C57 C60 14.4(10) . . ? C63 C57 C66 108.0(12) . . ? C58 C57 C66 73.6(13) . . ? C65 C57 C66 20.9(8) . . ? C24 C57 C66 104.7(8) . . ? C62 C57 C66 128.1(9) . . ? C64 C57 C66 42.3(11) . . ? C59 C57 C66 92.7(10) . . ? C60 C57 C66 106.1(12) . . ? C63 C57 C61 40.0(11) . . ? C58 C57 C61 109.1(12) . . ? C65 C57 C61 123.6(9) . . ? C24 C57 C61 109.1(7) . . ? C62 C57 C61 16.4(7) . . ? C64 C57 C61 106.6(11) . . ? C59 C57 C61 93.2(9) . . ? C60 C57 C61 79.6(11) . . ? C66 C57 C61 140.7(11) . . ? C72 C67 C69 123.9(7) . . ? C72 C67 C73 26.2(6) . . ? C69 C67 C73 108.6(5) . . ? C72 C67 C31 114.1(6) . . ? C69 C67 C31 113.8(4) . . ? C73 C67 C31 109.9(4) . . ? C72 C67 C70 109.0(8) . . ? C69 C67 C70 81.5(7) . . ? C73 C67 C70 131.5(7) . . ? C31 C67 C70 108.2(6) . . ? C72 C67 C71 83.3(7) . . ? C69 C67 C71 107.3(6) . . ? C73 C67 C71 108.8(5) . . ? C31 C67 C71 108.4(4) . . ? C70 C67 C71 29.1(5) . . ? C72 C67 C68 112.6(9) . . ? C69 C67 C68 23.5(6) . . ? C73 C67 C68 91.0(7) . . ? C31 C67 C68 107.6(6) . . ? C70 C67 C68 104.9(9) . . ? C71 C67 C68 129.2(8) . . ? C81 C74 C80 60.6(16) . . ? C81 C74 C38 115.4(13) . . ? C80 C74 C38 126.5(11) . . ? C81 C74 C77 131.3(15) . . ? C80 C74 C77 105.6(12) . . ? C38 C74 C77 109.5(8) . . ? C81 C74 C78 129(3) . . ? C80 C74 C78 74(3) . . ? C38 C74 C78 110(2) . . ? C77 C74 C78 41(2) . . ? C81 C74 C83 32(5) . . ? C80 C74 C83 88(5) . . ? C38 C74 C83 113(4) . . ? C77 C74 C83 112(5) . . ? C78 C74 C83 136(5) . . ? C81 C74 C75 95(3) . . ? C80 C74 C75 119(2) . . ? C38 C74 C75 114(2) . . ? C77 C74 C75 49(2) . . ? C78 C74 C75 88(3) . . ? C83 C74 C75 66(4) . . ? C81 C74 C76 116.7(15) . . ? C80 C74 C76 112.2(11) . . ? C38 C74 C76 114.7(7) . . ? C77 C74 C76 20.0(8) . . ? C78 C74 C76 59(2) . . ? C83 C74 C76 93(5) . . ? C75 C74 C76 29(2) . . ? C81 C74 C82 25.6(13) . . ? C80 C74 C82 85.2(14) . . ? C38 C74 C82 108.2(10) . . ? C77 C74 C82 121.4(14) . . ? C78 C74 C82 142(2) . . ? C83 C74 C82 9(5) . . ? C75 C74 C82 75(3) . . ? C76 C74 C82 102.2(14) . . ? C81 C74 C79 91.6(14) . . ? C80 C74 C79 33.1(9) . . ? C38 C74 C79 104.6(7) . . ? C77 C74 C79 94.6(9) . . ? C78 C74 C79 54(3) . . ? C83 C74 C79 121(5) . . ? C75 C74 C79 133(2) . . ? C76 C74 C79 110.6(9) . . ? C82 C74 C79 117.1(12) . . ? C86 C84 C88A 101.8(10) . . ? C86 C84 C89 117.3(8) . . ? C88A C84 C89 75.6(8) . . ? C86 C84 C45 120.9(8) . . ? C88A C84 C45 109.5(7) . . ? C89 C84 C45 118.4(6) . . ? C86 C84 C88 74.7(10) . . ? C88A C84 C88 33.9(9) . . ? C89 C84 C88 105.9(11) . . ? C45 C84 C88 107.0(9) . . ? C86 C84 C90 109.8(10) . . ? C88A C84 C90 111.4(10) . . ? C89 C84 C90 35.8(6) . . ? C45 C84 C90 103.6(7) . . ? C88 C84 C90 140.4(12) . . ? C86 C84 C85 27.3(7) . . ? C88A C84 C85 129.0(10) . . ? C89 C84 C85 116.4(8) . . ? C45 C84 C85 106.3(7) . . ? C88 C84 C85 101.1(10) . . ? C90 C84 C85 93.7(9) . . ? C94 C91 C95 61.1(10) . . ? C94 C91 C92 109.9(13) . . ? C95 C91 C92 140.3(8) . . ? C94 C91 C97 142.0(11) . . ? C95 C91 C97 109.1(5) . . ? C92 C91 C97 51.9(8) . . ? C94 C91 C93 51.7(10) . . ? C95 C91 C93 107.5(4) . . ? C92 C91 C93 59.6(8) . . ? C97 C91 C93 107.3(5) . . ? C94 C91 C52 109.1(10) . . ? C95 C91 C52 110.9(4) . . ? C92 C91 C52 108.5(8) . . ? C97 C91 C52 108.5(4) . . ? C93 C91 C52 113.5(4) . . ? C94 C91 C96 110.4(14) . . ? C95 C91 C96 53.1(10) . . ? C92 C91 C96 106.1(13) . . ? C97 C91 C96 58.0(10) . . ? C93 C91 C96 133.7(10) . . ? C52 C91 C96 112.7(10) . . ? C99 C98 C103 117.4(3) . . ? C99 C98 C132 120.3(3) . . ? C103 C98 C132 122.3(3) . . ? C98 C99 C100 123.2(3) . . ? C101 C100 C99 116.4(3) . . ? C101 C100 C133 123.3(3) . . ? C99 C100 C133 120.3(3) . . ? C100 C101 C102 122.9(3) . . ? C103 C102 C101 117.8(3) . . ? C103 C102 C104 121.7(3) . . ? C101 C102 C104 120.4(3) . . ? C102 C103 O1 120.2(3) . . ? C102 C103 C98 121.7(3) . . ? O1 C103 C98 118.1(3) . . ? C102 C104 C105 116.1(3) . . ? C110 C105 C106 118.0(3) . . ? C110 C105 C104 122.0(3) . . ? C106 C105 C104 120.0(3) . . ? C107 C106 C105 122.6(3) . . ? C106 C107 C108 117.1(3) . . ? C106 C107 C138 122.2(4) . . ? C108 C107 C138 120.7(4) . . ? C107 C108 C109 123.0(3) . . ? C108 C109 C110 118.1(3) . . ? C108 C109 C111 119.8(3) . . ? C110 C109 C111 122.1(3) . . ? O4 C110 C105 118.5(3) . . ? O4 C110 C109 120.5(3) . . ? C105 C110 C109 121.0(3) . . ? C112 C111 C109 115.6(3) . . ? C113 C112 C117 117.9(3) . . ? C113 C112 C111 120.9(3) . . ? C117 C112 C111 121.2(3) . . ? C112 C113 C114 122.5(3) . . ? C115 C114 C113 117.1(3) . . ? C115 C114 C145 120.5(4) . . ? C113 C114 C145 122.4(4) . . ? C114 C115 C116 122.7(3) . . ? C117 C116 C115 117.9(3) . . ? C117 C116 C118 122.2(3) . . ? C115 C116 C118 119.9(3) . . ? O2 C117 C116 120.3(3) . . ? O2 C117 C112 118.5(3) . . ? C116 C117 C112 121.2(3) . . ? C116 C118 C119 115.1(2) . . ? C124 C119 C120 118.5(3) . . ? C124 C119 C118 121.5(3) . . ? C120 C119 C118 120.0(3) . . ? C121 C120 C119 122.6(3) . . ? C120 C121 C122 116.2(3) . . ? C120 C121 C152 120.0(3) . . ? C122 C121 C152 123.6(3) . . ? C123 C122 C121 123.1(3) . . ? C124 C123 C122 118.1(3) . . ? C124 C123 C125 121.1(3) . . ? C122 C123 C125 120.4(3) . . ? O3 C124 C123 121.1(3) . . ? O3 C124 C119 117.9(3) . . ? C123 C124 C119 120.9(3) . . ? C126 C125 C123 118.9(2) . . ? C127 C126 C131 118.3(3) . . ? C127 C126 C125 120.1(3) . . ? C131 C126 C125 121.3(3) . . ? C126 C127 C128 122.8(3) . . ? C129 C128 C127 116.4(3) . . ? C129 C128 C161 121.9(3) . . ? C127 C128 C161 121.5(3) . . ? C128 C129 C130 123.1(3) . . ? C129 C130 C131 118.1(3) . . ? C129 C130 C132 120.2(3) . . ? C131 C130 C132 121.6(3) . . ? O5 C131 C126 119.0(3) . . ? O5 C131 C130 119.8(3) . . ? C126 C131 C130 121.0(3) . . ? C98 C132 C130 114.9(2) . . ? C136 C133 C134 107.7(3) . . ? C136 C133 C135 108.9(3) . . ? C134 C133 C135 110.0(4) . . ? C136 C133 C100 112.3(3) . . ? C134 C133 C100 108.4(3) . . ? C135 C133 C100 109.4(3) . . ? C141 C138 C143 110.1(8) . . ? C141 C138 C144 113.1(8) . . ? C143 C138 C144 103.4(5) . . ? C141 C138 C107 113.2(7) . . ? C143 C138 C107 107.0(5) . . ? C144 C138 C107 109.5(5) . . ? C141 C138 C142 32.7(7) . . ? C143 C138 C142 82.4(7) . . ? C144 C138 C142 139.1(8) . . ? C107 C138 C142 107.2(7) . . ? C141 C138 C140 32.8(6) . . ? C143 C138 C140 137.0(7) . . ? C144 C138 C140 85.7(6) . . ? C107 C138 C140 109.3(6) . . ? C142 C138 C140 65.4(7) . . ? C151 C145 C148 129.0(7) . . ? C151 C145 C150 57.7(6) . . ? C148 C145 C150 117.6(6) . . ? C151 C145 C114 116.2(6) . . ? C148 C145 C114 113.0(5) . . ? C150 C145 C114 108.0(4) . . ? C151 C145 C147 117.9(7) . . ? C148 C145 C147 27.1(5) . . ? C150 C145 C147 137.7(6) . . ? C114 C145 C147 109.9(4) . . ? C151 C145 C149 105.6(7) . . ? C148 C145 C149 67.7(6) . . ? C150 C145 C149 54.6(5) . . ? C114 C145 C149 110.5(5) . . ? C147 C145 C149 94.2(6) . . ? C151 C145 C146 42.7(6) . . ? C148 C145 C146 110.1(6) . . ? C150 C145 C146 100.3(5) . . ? C114 C145 C146 106.7(4) . . ? C147 C145 C146 86.3(5) . . ? C149 C145 C146 140.0(6) . . ? C156 C152 C160 130.5(8) . . ? C156 C152 C155 65.3(9) . . ? C160 C152 C155 114.8(7) . . ? C156 C152 C157 19.2(8) . . ? C160 C152 C157 121.5(7) . . ? C155 C152 C157 84.3(8) . . ? C156 C152 C121 112.4(7) . . ? C160 C152 C121 112.0(4) . . ? C155 C152 C121 112.5(6) . . ? C157 C152 C121 109.0(5) . . ? C156 C152 C159 112.3(8) . . ? C160 C152 C159 27.0(4) . . ? C155 C152 C159 130.8(7) . . ? C157 C152 C159 98.2(7) . . ? C121 C152 C159 112.9(4) . . ? C156 C152 C158 44.0(10) . . ? C160 C152 C158 102.8(9) . . ? C155 C152 C158 107.9(10) . . ? C157 C152 C158 24.9(8) . . ? C121 C152 C158 105.9(7) . . ? C159 C152 C158 76.7(8) . . ? C156 C152 C154 91.4(8) . . ? C160 C152 C154 93.7(6) . . ? C155 C152 C154 26.8(6) . . ? C157 C152 C154 109.9(7) . . ? C121 C152 C154 109.4(5) . . ? C159 C152 C154 116.7(6) . . ? C158 C152 C154 131.4(9) . . ? C156 C152 C153 110.5(9) . . ? C160 C152 C153 75.7(8) . . ? C155 C152 C153 47.2(8) . . ? C157 C152 C153 127.9(8) . . ? C121 C152 C153 107.0(6) . . ? C159 C152 C153 101.1(7) . . ? C158 C152 C153 144.9(10) . . ? C154 C152 C153 20.5(6) . . ? C165 C161 C166 61.7(10) . . ? C165 C161 C162 135.2(11) . . ? C166 C161 C162 109.5(4) . . ? C165 C161 C163 109.8(13) . . ? C166 C161 C163 127.3(9) . . ? C162 C161 C163 37.1(8) . . ? C165 C161 C128 112.2(10) . . ? C166 C161 C128 113.6(3) . . ? C162 C161 C128 111.1(3) . . ? C163 C161 C128 116.9(9) . . ? C165 C161 C164 47.3(10) . . ? C166 C161 C164 107.0(4) . . ? C162 C161 C164 108.7(4) . . ? C163 C161 C164 72.1(9) . . ? C128 C161 C164 106.8(4) . . ? C165 C161 C167 104.7(13) . . ? C166 C161 C167 44.0(8) . . ? C162 C161 C167 72.9(9) . . ? C163 C161 C167 105.8(12) . . ? C128 C161 C167 106.4(8) . . ? C164 C161 C167 143.3(9) . . ? C172 C168 C172 48.8(6) . 2_765 ? C172 C168 C171 115.0(6) . 2_765 ? C172 C168 C171 66.2(5) 2_765 2_765 ? C172 C168 C169 60.0(5) . . ? C172 C168 C169 108.8(6) 2_765 . ? C171 C168 C169 175.0(6) 2_765 . ? C170 C169 C172 72.5(7) . . ? C170 C169 C168 118.3(8) . . ? C172 C169 C168 45.8(4) . . ? C169 C170 C171 132.9(9) . . ? C169 C170 C172 62.8(6) . . ? C171 C170 C172 70.2(6) . . ? C170 C171 C168 113.8(8) . 2_765 ? C170 C171 C172 64.6(6) . . ? C168 C171 C172 49.2(4) 2_765 . ? C172 C172 C168 72.5(8) 2_765 . ? C172 C172 C168 58.7(7) 2_765 2_765 ? C168 C172 C168 131.2(6) . 2_765 ? C172 C172 C169 146.7(12) 2_765 . ? C168 C172 C169 74.2(6) . . ? C168 C172 C169 154.5(8) 2_765 . ? C172 C172 C170 168.4(12) 2_765 . ? C168 C172 C170 118.9(7) . . ? C168 C172 C170 109.8(6) 2_765 . ? C169 C172 C170 44.7(5) . . ? C172 C172 C171 123.3(11) 2_765 . ? C168 C172 C171 164.1(8) . . ? C168 C172 C171 64.6(6) 2_765 . ? C169 C172 C171 89.9(7) . . ? C170 C172 C171 45.2(4) . . ? C201 C200 C204 105(8) . . ? C201 C200 C202 56(6) . . ? C204 C200 C202 58(3) . . ? C201 C200 C219 132(8) . . ? C204 C200 C219 49(3) . . ? C202 C200 C219 105(4) . . ? C201 C200 C203 81(7) . . ? C204 C200 C203 42(3) . . ? C202 C200 C203 25.6(19) . . ? C219 C200 C203 90(4) . . ? C201 C200 C220 134(9) . . ? C204 C200 C220 28(2) . . ? C202 C200 C220 83(3) . . ? C219 C200 C220 33(3) . . ? C203 C200 C220 62(3) . . ? C201 C200 C206 103(8) . . ? C204 C200 C206 6.8(19) . . ? C202 C200 C206 53(2) . . ? C219 C200 C206 55(3) . . ? C203 C200 C206 35(2) . . ? C220 C200 C206 31.5(15) . . ? C200 C201 C202 95(8) . . ? C200 C201 C204 47(6) . . ? C202 C201 C204 55(3) . . ? C200 C201 C203 76(7) . . ? C202 C201 C203 19(2) . . ? C204 C201 C203 41(2) . . ? C203 C202 C201 130(6) . . ? C203 C202 C204 66(4) . . ? C201 C202 C204 75(3) . . ? C203 C202 C200 101(5) . . ? C201 C202 C200 29(3) . . ? C204 C202 C200 49(2) . . ? C203 C202 C205 24(4) . . ? C201 C202 C205 134(4) . . ? C204 C202 C205 60(2) . . ? C200 C202 C205 106(3) . . ? C203 C202 C206 43(4) . . ? C201 C202 C206 107(4) . . ? C204 C202 C206 33.1(16) . . ? C200 C202 C206 82(3) . . ? C205 C202 C206 28.0(13) . . ? C202 C203 C205 135(7) . . ? C202 C203 C206 110(6) . . ? C205 C203 C206 41(3) . . ? C202 C203 C204 78(5) . . ? C205 C203 C204 85(5) . . ? C206 C203 C204 44(2) . . ? C202 C203 C200 53(4) . . ? C205 C203 C200 125(5) . . ? C206 C203 C200 84(3) . . ? C204 C203 C200 40(3) . . ? C202 C203 C208 144(6) . . ? C205 C203 C208 9(4) . . ? C206 C203 C208 43(3) . . ? C204 C203 C208 86(4) . . ? C200 C203 C208 124(3) . . ? C202 C203 C201 31(4) . . ? C205 C203 C201 137(5) . . ? C206 C203 C201 98(4) . . ? C204 C203 C201 56(3) . . ? C200 C203 C201 23(2) . . ? C208 C203 C201 141(3) . . ? C202 C203 C220 105(5) . . ? C205 C203 C220 69(4) . . ? C206 C203 C220 33(2) . . ? C204 C203 C220 27(2) . . ? C200 C203 C220 59(3) . . ? C208 C203 C220 66(2) . . ? C201 C203 C220 80(3) . . ? C202 C203 C207 119(5) . . ? C205 C203 C207 16(3) . . ? C206 C203 C207 39(3) . . ? C204 C203 C207 81(3) . . ? C200 C203 C207 120(3) . . ? C208 C203 C207 25.0(16) . . ? C201 C203 C207 126(3) . . ? C220 C203 C207 71(2) . . ? C206 C204 C220 71(3) . . ? C206 C204 C200 164(4) . . ? C220 C204 C200 116(5) . . ? C206 C204 C203 67(3) . . ? C220 C204 C203 117(5) . . ? C200 C204 C203 98(4) . . ? C206 C204 C219 109(5) . . ? C220 C204 C219 52(4) . . ? C200 C204 C219 86(4) . . ? C203 C204 C219 169(5) . . ? C206 C204 C202 95(3) . . ? C220 C204 C202 153(4) . . ? C200 C204 C202 73(3) . . ? C203 C204 C202 36(2) . . ? C219 C204 C202 153(5) . . ? C206 C204 C205 28(3) . . ? C220 C204 C205 91(4) . . ? C200 C204 C205 136(4) . . ? C203 C204 C205 38(2) . . ? C219 C204 C205 136(5) . . ? C202 C204 C205 69(3) . . ? C206 C204 C218 82(3) . . ? C220 C204 C218 35(3) . . ? C200 C204 C218 112(3) . . ? C203 C204 C218 146(4) . . ? C219 C204 C218 27(4) . . ? C202 C204 C218 169(3) . . ? C205 C204 C218 110(3) . . ? C206 C204 C201 144(4) . . ? C220 C204 C201 143(5) . . ? C200 C204 C201 27(3) . . ? C203 C204 C201 83(4) . . ? C219 C204 C201 104(5) . . ? C202 C204 C201 50(2) . . ? C205 C204 C201 119(3) . . ? C218 C204 C201 131(3) . . ? C206 C204 C217 73(3) . . ? C220 C204 C217 20(3) . . ? C200 C204 C217 119(3) . . ? C203 C204 C217 132(4) . . ? C219 C204 C217 39(4) . . ? C202 C204 C217 167(3) . . ? C205 C204 C217 98(3) . . ? C218 C204 C217 15.5(16) . . ? C201 C204 C217 142(3) . . ? C206 C205 C203 90(6) . . ? C206 C205 C208 92(6) . . ? C203 C205 C208 162(7) . . ? C206 C205 C207 82(5) . . ? C203 C205 C207 151(6) . . ? C208 C205 C207 46(3) . . ? C206 C205 C204 33(3) . . ? C203 C205 C204 57(4) . . ? C208 C205 C204 123(5) . . ? C207 C205 C204 112(4) . . ? C206 C205 C202 81(4) . . ? C203 C205 C202 21(4) . . ? C208 C205 C202 173(5) . . ? C207 C205 C202 130(4) . . ? C204 C205 C202 51(2) . . ? C206 C205 C209 82(5) . . ? C203 C205 C209 169(6) . . ? C208 C205 C209 27(4) . . ? C207 C205 C209 20(2) . . ? C204 C205 C209 115(3) . . ? C202 C205 C209 149(4) . . ? C206 C205 C220 24(3) . . ? C203 C205 C220 83(4) . . ? C208 C205 C220 92(4) . . ? C207 C205 C220 100(3) . . ? C204 C205 C220 33.0(15) . . ? C202 C205 C220 83(2) . . ? C209 C205 C220 92(3) . . ? C206 C205 C216 42(4) . . ? C203 C205 C216 127(5) . . ? C208 C205 C216 50(4) . . ? C207 C205 C216 61(3) . . ? C204 C205 C216 73(3) . . ? C202 C205 C216 124(3) . . ? C209 C205 C216 49(2) . . ? C220 C205 C216 44(2) . . ? C205 C206 C204 119(5) . . ? C205 C206 C220 138(5) . . ? C204 C206 C220 56(3) . . ? C205 C206 C203 49(4) . . ? C204 C206 C203 69(3) . . ? C220 C206 C203 109(4) . . ? C205 C206 C208 49(4) . . ? C204 C206 C208 160(4) . . ? C220 C206 C208 119(4) . . ? C203 C206 C208 97(5) . . ? C205 C206 C207 61(4) . . ? C204 C206 C207 157(3) . . ? C220 C206 C207 141(4) . . ? C203 C206 C207 106(4) . . ? C208 C206 C207 39(2) . . ? C205 C206 C216 118(5) . . ? C204 C206 C216 118(4) . . ? C220 C206 C216 64(3) . . ? C203 C206 C216 155(4) . . ? C208 C206 C216 69(3) . . ? C207 C206 C216 77(3) . . ? C205 C206 C202 70(4) . . ? C204 C206 C202 52(3) . . ? C220 C206 C202 105(3) . . ? C203 C206 C202 27(3) . . ? C208 C206 C202 119(4) . . ? C207 C206 C202 114(3) . . ? C216 C206 C202 170(4) . . ? C205 C206 C218 166(4) . . ? C204 C206 C218 65(3) . . ? C220 C206 C218 31(2) . . ? C203 C206 C218 133(4) . . ? C208 C206 C218 123(3) . . ? C207 C206 C218 121(3) . . ? C216 C206 C218 54(3) . . ? C202 C206 C218 116(3) . . ? C205 C206 C209 71(5) . . ? C204 C206 C209 169(3) . . ? C220 C206 C209 121(3) . . ? C203 C206 C209 119(4) . . ? C208 C206 C209 30(2) . . ? C207 C206 C209 21(2) . . ? C216 C206 C209 57(3) . . ? C202 C206 C209 133(3) . . ? C218 C206 C209 107(2) . . ? C205 C206 C219 159(6) . . ? C204 C206 C219 42(4) . . ? C220 C206 C219 31(3) . . ? C203 C206 C219 111(5) . . ? C208 C206 C219 145(4) . . ? C207 C206 C219 140(4) . . ? C216 C206 C219 77(4) . . ? C202 C206 C219 93(3) . . ? C218 C206 C219 23(3) . . ? C209 C206 C219 130(3) . . ? C205 C206 C217 149(4) . . ? C204 C206 C217 79(3) . . ? C220 C206 C217 30(2) . . ? C203 C206 C217 140(3) . . ? C208 C206 C217 106(3) . . ? C207 C206 C217 113(3) . . ? C216 C206 C217 38(3) . . ? C202 C206 C217 131(3) . . ? C218 C206 C217 18.6(15) . . ? C209 C206 C217 95(2) . . ? C219 C206 C217 39(3) . . ? C209 C207 C208 70(5) . . ? C209 C207 C205 122(6) . . ? C208 C207 C205 53(5) . . ? C209 C207 C206 113(6) . . ? C208 C207 C206 66(5) . . ? C205 C207 C206 36(2) . . ? C209 C207 C210 17(4) . . ? C208 C207 C210 69(5) . . ? C205 C207 C210 116(3) . . ? C206 C207 C210 99(3) . . ? C209 C207 C211 21(5) . . ? C208 C207 C211 87(5) . . ? C205 C207 C211 134(3) . . ? C206 C207 C211 113(2) . . ? C210 C207 C211 18.4(16) . . ? C209 C207 C216 59(5) . . ? C208 C207 C216 64(4) . . ? C205 C207 C216 85(3) . . ? C206 C207 C216 58(3) . . ? C210 C207 C216 42(2) . . ? C211 C207 C216 54(3) . . ? C209 C207 C203 133(7) . . ? C208 C207 C203 65(6) . . ? C205 C207 C203 13(3) . . ? C206 C207 C203 35(2) . . ? C210 C207 C203 126(3) . . ? C211 C207 C203 143(2) . . ? C216 C207 C203 90(3) . . ? C207 C208 C209 44(4) . . ? C207 C208 C205 81(6) . . ? C209 C208 C205 124(7) . . ? C207 C208 C206 75(5) . . ? C209 C208 C206 104(5) . . ? C205 C208 C206 39(3) . . ? C207 C208 C210 75(5) . . ? C209 C208 C210 34(4) . . ? C205 C208 C210 142(5) . . ? C206 C208 C210 105(4) . . ? C207 C208 C216 88(4) . . ? C209 C208 C216 70(5) . . ? C205 C208 C216 104(5) . . ? C206 C208 C216 65(3) . . ? C210 C208 C216 47(3) . . ? C207 C208 C203 90(6) . . ? C209 C208 C203 133(6) . . ? C205 C208 C203 9(3) . . ? C206 C208 C203 41(3) . . ? C210 C208 C203 146(3) . . ? C216 C208 C203 103(4) . . ? C207 C208 C211 66(5) . . ? C209 C208 C211 24(5) . . ? C205 C208 C211 140(5) . . ? C206 C208 C211 107(3) . . ? C210 C208 C211 11(2) . . ? C216 C208 C211 54(3) . . ? C203 C208 C211 146(3) . . ? C207 C208 C220 96(4) . . ? C209 C208 C220 108(4) . . ? C205 C208 C220 61(4) . . ? C206 C208 C220 28.0(19) . . ? C210 C208 C220 92(3) . . ? C216 C208 C220 46(3) . . ? C203 C208 C220 58(2) . . ? C211 C208 C220 99(2) . . ? C207 C209 C210 149(8) . . ? C207 C209 C208 66(5) . . ? C210 C209 C208 108(7) . . ? C207 C209 C211 147(7) . . ? C210 C209 C211 29(4) . . ? C208 C209 C211 138(7) . . ? C207 C209 C216 101(6) . . ? C210 C209 C216 50(4) . . ? C208 C209 C216 78(4) . . ? C211 C209 C216 71(4) . . ? C207 C209 C205 38(5) . . ? C210 C209 C205 126(5) . . ? C208 C209 C205 29(4) . . ? C211 C209 C205 153(3) . . ? C216 C209 C205 81(3) . . ? C207 C209 C206 46(4) . . ? C210 C209 C206 107(5) . . ? C208 C209 C206 46(4) . . ? C211 C209 C206 127(3) . . ? C216 C209 C206 58(3) . . ? C205 C209 C206 27.6(14) . . ? C207 C209 C212 135(5) . . ? C210 C209 C212 14(3) . . ? C208 C209 C212 106(6) . . ? C211 C209 C212 35(2) . . ? C216 C209 C212 38(3) . . ? C205 C209 C212 118(3) . . ? C206 C209 C212 95(2) . . ? C211 C210 C209 107(8) . . ? C211 C210 C212 81(6) . . ? C209 C210 C212 156(6) . . ? C211 C210 C216 125(7) . . ? C209 C210 C216 99(6) . . ? C212 C210 C216 59(4) . . ? C211 C210 C208 144(8) . . ? C209 C210 C208 37(4) . . ? C212 C210 C208 133(5) . . ? C216 C210 C208 78(4) . . ? C211 C210 C207 112(7) . . ? C209 C210 C207 14(3) . . ? C212 C210 C207 142(4) . . ? C216 C210 C207 86(4) . . ? C208 C210 C207 35(2) . . ? C211 C210 C213 68(6) . . ? C209 C210 C213 159(5) . . ? C212 C210 C213 13(3) . . ? C216 C210 C213 70(4) . . ? C208 C210 C213 146(4) . . ? C207 C210 C213 147(3) . . ? C211 C210 C215 109(7) . . ? C209 C210 C215 123(5) . . ? C212 C210 C215 36(3) . . ? C216 C210 C215 24(4) . . ? C208 C210 C215 100(3) . . ? C207 C210 C215 110(3) . . ? C213 C210 C215 47(3) . . ? C211 C210 C206 137(5) . . ? C209 C210 C206 51(4) . . ? C212 C210 C206 108(3) . . ? C216 C210 C206 49(3) . . ? C208 C210 C206 35(2) . . ? C207 C210 C206 38.8(17) . . ? C213 C210 C206 118(3) . . ? C215 C210 C206 73(2) . . ? C211 C210 C214 95(6) . . ? C209 C210 C214 128(5) . . ? C212 C210 C214 28(3) . . ? C216 C210 C214 34(3) . . ? C208 C210 C214 111(3) . . ? C207 C210 C214 114(3) . . ? C213 C210 C214 37(2) . . ? C215 C210 C214 14(2) . . ? C206 C210 C214 81(2) . . ? C210 C211 C209 44(5) . . ? C210 C211 C212 69(5) . . ? C209 C211 C212 110(3) . . ? C210 C211 C213 90(6) . . ? C209 C211 C213 130(3) . . ? C212 C211 C213 21(3) . . ? C210 C211 C216 38(5) . . ? C209 C211 C216 67(3) . . ? C212 C211 C216 45(3) . . ? C213 C211 C216 64(3) . . ? C210 C211 C207 50(6) . . ? C209 C211 C207 12(3) . . ? C212 C211 C207 110(3) . . ? C213 C211 C207 129(2) . . ? C216 C211 C207 65(3) . . ? C210 C211 C208 26(6) . . ? C209 C211 C208 18(3) . . ? C212 C211 C208 94(3) . . ? C213 C211 C208 115(3) . . ? C216 C211 C208 55(2) . . ? C207 C211 C208 26.9(15) . . ? C213 C212 C210 142(8) . . ? C213 C212 C216 143(8) . . ? C210 C212 C216 65(4) . . ? C213 C212 C211 112(7) . . ? C210 C212 C211 30(2) . . ? C216 C212 C211 89(5) . . ? C213 C212 C214 79(7) . . ? C210 C212 C214 127(4) . . ? C216 C212 C214 65(4) . . ? C211 C212 C214 136(4) . . ? C213 C212 C215 99(8) . . ? C210 C212 C215 115(5) . . ? C216 C212 C215 49(4) . . ? C211 C212 C215 137(5) . . ? C214 C212 C215 23(3) . . ? C213 C212 C209 146(7) . . ? C210 C212 C209 10(3) . . ? C216 C212 C209 57(4) . . ? C211 C212 C209 35(2) . . ? C214 C212 C209 117(4) . . ? C215 C212 C209 106(4) . . ? C213 C212 C217 116(7) . . ? C210 C212 C217 94(3) . . ? C216 C212 C217 29(4) . . ? C211 C212 C217 115(3) . . ? C214 C212 C217 37(3) . . ? C215 C212 C217 22(3) . . ? C209 C212 C217 84(2) . . ? C212 C213 C214 75(7) . . ? C212 C213 C211 47(6) . . ? C214 C213 C211 109(4) . . ? C212 C213 C215 59(6) . . ? C214 C213 C215 20(3) . . ? C211 C213 C215 100(4) . . ? C212 C213 C210 25(6) . . ? C214 C213 C210 94(4) . . ? C211 C213 C210 21.8(16) . . ? C215 C213 C210 82(3) . . ? C212 C213 C216 25(6) . . ? C214 C213 C216 50(3) . . ? C211 C213 C216 63(3) . . ? C215 C213 C216 38(3) . . ? C210 C213 C216 44(3) . . ? C215 C214 C212 82(10) . . ? C215 C214 C217 45(10) . . ? C212 C214 C217 107(4) . . ? C215 C214 C213 103(10) . . ? C212 C214 C213 26(3) . . ? C217 C214 C213 133(5) . . ? C215 C214 C216 49(9) . . ? C212 C214 C216 54(3) . . ? C217 C214 C216 54(3) . . ? C213 C214 C216 79(4) . . ? C215 C214 C218 59(10) . . ? C212 C214 C218 110(4) . . ? C217 C214 C218 15(3) . . ? C213 C214 C218 134(4) . . ? C216 C214 C218 57(4) . . ? C215 C214 C210 72(10) . . ? C212 C214 C210 25(2) . . ? C217 C214 C210 86(3) . . ? C213 C214 C210 49(3) . . ? C216 C214 C210 32(3) . . ? C218 C214 C210 86(2) . . ? C214 C215 C217 114(10) . . ? C214 C215 C216 108(10) . . ? C217 C215 C216 71(6) . . ? C214 C215 C212 75(10) . . ? C217 C215 C212 128(7) . . ? C216 C215 C212 58(5) . . ? C214 C215 C213 57(10) . . ? C217 C215 C213 144(6) . . ? C216 C215 C213 79(6) . . ? C212 C215 C213 22(3) . . ? C214 C215 C218 104(10) . . ? C217 C215 C218 11(3) . . ? C216 C215 C218 68(6) . . ? C212 C215 C218 121(5) . . ? C213 C215 C218 134(4) . . ? C214 C215 C220 130(10) . . ? C217 C215 C220 25(4) . . ? C216 C215 C220 51(5) . . ? C212 C215 C220 109(5) . . ? C213 C215 C220 131(4) . . ? C218 C215 C220 29.2(18) . . ? C214 C215 C210 93(10) . . ? C217 C215 C210 99(5) . . ? C216 C215 C210 29(5) . . ? C212 C215 C210 30(2) . . ? C213 C215 C210 51(3) . . ? C218 C215 C210 95(3) . . ? C220 C215 C210 80(3) . . ? C215 C216 C212 72(6) . . ? C215 C216 C217 52(5) . . ? C212 C216 C217 123(7) . . ? C215 C216 C210 127(8) . . ? C212 C216 C210 55(4) . . ? C217 C216 C210 173(5) . . ? C215 C216 C214 22(4) . . ? C212 C216 C214 62(4) . . ? C217 C216 C214 62(5) . . ? C210 C216 C214 115(6) . . ? C215 C216 C218 73(6) . . ? C212 C216 C218 138(6) . . ? C217 C216 C218 23(3) . . ? C210 C216 C218 153(5) . . ? C214 C216 C218 77(5) . . ? C215 C216 C220 96(7) . . ? C212 C216 C220 167(6) . . ? C217 C216 C220 46(4) . . ? C210 C216 C220 136(6) . . ? C214 C216 C220 108(6) . . ? C218 C216 C220 36(2) . . ? C215 C216 C209 158(8) . . ? C212 C216 C209 86(5) . . ? C217 C216 C209 148(7) . . ? C210 C216 C209 31(3) . . ? C214 C216 C209 140(6) . . ? C218 C216 C209 126(5) . . ? C220 C216 C209 106(4) . . ? C215 C216 C206 137(8) . . ? C212 C216 C206 151(6) . . ? C217 C216 C206 85(5) . . ? C210 C216 C206 96(5) . . ? C214 C216 C206 142(6) . . ? C218 C216 C206 66(3) . . ? C220 C216 C206 42(2) . . ? C209 C216 C206 65(3) . . ? C215 C216 C211 116(7) . . ? C212 C216 C211 45(3) . . ? C217 C216 C211 156(5) . . ? C210 C216 C211 17(2) . . ? C214 C216 C211 100(5) . . ? C218 C216 C211 145(3) . . ? C220 C216 C211 147(5) . . ? C209 C216 C211 42(3) . . ? C206 C216 C211 106(4) . . ? C215 C216 C208 161(6) . . ? C212 C216 C208 109(6) . . ? C217 C216 C208 127(6) . . ? C210 C216 C208 56(4) . . ? C214 C216 C208 170(7) . . ? C218 C216 C208 112(4) . . ? C220 C216 C208 81(4) . . ? C209 C216 C208 32(2) . . ? C206 C216 C208 46(3) . . ? C211 C216 C208 71(4) . . ? C215 C216 C213 63(6) . . ? C212 C216 C213 12(3) . . ? C217 C216 C213 112(6) . . ? C210 C216 C213 66(4) . . ? C214 C216 C213 50(3) . . ? C218 C216 C213 126(4) . . ? C220 C216 C213 158(6) . . ? C209 C216 C213 95(5) . . ? C206 C216 C213 158(5) . . ? C211 C216 C213 54(3) . . ? C208 C216 C213 120(5) . . ? C218 C217 C215 150(9) . . ? C218 C217 C220 59(5) . . ? C215 C217 C220 133(7) . . ? C218 C217 C216 109(7) . . ? C215 C217 C216 57(5) . . ? C220 C217 C216 82(4) . . ? C218 C217 C219 20(6) . . ? C215 C217 C219 170(7) . . ? C220 C217 C219 52(4) . . ? C216 C217 C219 121(6) . . ? C218 C217 C214 131(7) . . ? C215 C217 C214 22(5) . . ? C220 C217 C214 146(5) . . ? C216 C217 C214 64(5) . . ? C219 C217 C214 149(6) . . ? C218 C217 C206 62(5) . . ? C215 C217 C206 113(5) . . ? C220 C217 C206 31(2) . . ? C216 C217 C206 57(4) . . ? C219 C217 C206 66(4) . . ? C214 C217 C206 118(3) . . ? C218 C217 C204 43(5) . . ? C215 C217 C204 141(5) . . ? C220 C217 C204 18(3) . . ? C216 C217 C204 85(4) . . ? C219 C217 C204 40(4) . . ? C214 C217 C204 144(3) . . ? C206 C217 C204 27.8(11) . . ? C218 C217 C212 128(6) . . ? C215 C217 C212 30(4) . . ? C220 C217 C212 110(4) . . ? C216 C217 C212 28(4) . . ? C219 C217 C212 145(4) . . ? C214 C217 C212 36(3) . . ? C206 C217 C212 85(2) . . ? C204 C217 C212 113(2) . . ? C217 C218 C219 143(10) . . ? C217 C218 C220 87(6) . . ? C219 C218 C220 76(7) . . ? C217 C218 C216 48(5) . . ? C219 C218 C216 145(8) . . ? C220 C218 C216 72(4) . . ? C217 C218 C215 19(6) . . ? C219 C218 C215 161(8) . . ? C220 C218 C215 97(5) . . ? C216 C218 C215 40(3) . . ? C217 C218 C204 122(6) . . ? C219 C218 C204 54(7) . . ? C220 C218 C204 36(3) . . ? C216 C218 C204 91(3) . . ? C215 C218 C204 128(3) . . ? C217 C218 C206 99(6) . . ? C219 C218 C206 87(7) . . ? C220 C218 C206 37(3) . . ? C216 C218 C206 60(3) . . ? C215 C218 C206 98(3) . . ? C204 C218 C206 32.7(12) . . ? C217 C218 C214 34(5) . . ? C219 C218 C214 167(8) . . ? C220 C218 C214 112(5) . . ? C216 C218 C214 46(3) . . ? C215 C218 C214 17(3) . . ? C204 C218 C214 138(3) . . ? C206 C218 C214 106(3) . . ? C218 C219 C220 62(7) . . ? C218 C219 C217 17(5) . . ? C220 C219 C217 56(5) . . ? C218 C219 C204 99(8) . . ? C220 C219 C204 48(4) . . ? C217 C219 C204 101(6) . . ? C218 C219 C200 143(10) . . ? C220 C219 C200 82(7) . . ? C217 C219 C200 137(6) . . ? C204 C219 C200 45(3) . . ? C218 C219 C206 70(7) . . ? C220 C219 C206 34(3) . . ? C217 C219 C206 74(4) . . ? C204 C219 C206 29(2) . . ? C200 C219 C206 74(4) . . ? C218 C219 C216 24(6) . . ? C220 C219 C216 41(4) . . ? C217 C219 C216 28(3) . . ? C204 C219 C216 76(4) . . ? C200 C219 C216 119(5) . . ? C206 C219 C216 47(2) . . ? C218 C220 C204 109(5) . . ? C218 C220 C219 42(5) . . ? C204 C220 C219 79(5) . . ? C218 C220 C217 34(3) . . ? C204 C220 C217 141(5) . . ? C219 C220 C217 72(6) . . ? C218 C220 C206 112(4) . . ? C204 C220 C206 52(3) . . ? C219 C220 C206 115(5) . . ? C217 C220 C206 119(4) . . ? C218 C220 C216 72(4) . . ? C204 C220 C216 123(4) . . ? C219 C220 C216 113(7) . . ? C217 C220 C216 51(3) . . ? C206 C220 C216 74(3) . . ? C218 C220 C205 129(4) . . ? C204 C220 C205 56(3) . . ? C219 C220 C205 129(6) . . ? C217 C220 C205 129(4) . . ? C206 C220 C205 17(2) . . ? C216 C220 C205 79(3) . . ? C218 C220 C200 106(4) . . ? C204 C220 C200 36(3) . . ? C219 C220 C200 64(6) . . ? C217 C220 C200 136(5) . . ? C206 C220 C200 87(3) . . ? C216 C220 C200 158(4) . . ? C205 C220 C200 87(3) . . ? C218 C220 C203 139(4) . . ? C204 C220 C203 36(3) . . ? C219 C220 C203 115(6) . . ? C217 C220 C203 157(4) . . ? C206 C220 C203 37(3) . . ? C216 C220 C203 108(4) . . ? C205 C220 C203 28.9(16) . . ? C200 C220 C203 59(3) . . ? C218 C220 C215 54(4) . . ? C204 C220 C215 149(4) . . ? C219 C220 C215 94(7) . . ? C217 C220 C215 22(3) . . ? C206 C220 C215 107(3) . . ? C216 C220 C215 33(3) . . ? C205 C220 C215 111(3) . . ? C200 C220 C215 158(3) . . ? C203 C220 C215 140(3) . . ? C218 C220 C208 117(4) . . ? C204 C220 C208 83(4) . . ? C219 C220 C208 142(5) . . ? C217 C220 C208 104(4) . . ? C206 C220 C208 33(2) . . ? C216 C220 C208 53(3) . . ? C205 C220 C208 27.8(18) . . ? C200 C220 C208 115(3) . . ? C203 C220 C208 56(3) . . ? C215 C220 C208 84(3) . . ? _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 27.23 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 0.886 _refine_diff_density_min -0.539 _refine_diff_density_rms 0.058 # Attachment 'TOLIII.cif' data_TOLIII _database_code_depnum_ccdc_archive 'CCDC 698673' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C69 H86 O5' _chemical_formula_weight 995.38 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' O O 0.0106 0.0060 '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 13.392(3) _cell_length_b 13.860(3) _cell_length_c 18.433(4) _cell_angle_alpha 92.014(4) _cell_angle_beta 108.769(4) _cell_angle_gamma 107.867(4) _cell_volume 3049.1(12) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Cube _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.084 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 0.066 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9947 _exptl_absorpt_correction_T_max 0.9947 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; Data were corrected for decay and absorption using the program SADABS based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995). ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21492 _diffrn_reflns_av_R_equivalents 0.1048 _diffrn_reflns_av_sigmaI/netI 0.2976 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 27.15 _reflns_number_total 13038 _reflns_number_gt 4277 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SAINT (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; XSeed (Barbour, 2001) ; _computing_publication_material 'local program' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The exo cavity toluene mol- ecule shows extreme disorder. As this was the case, the positions were modelled with occupancies of 0.25. Despite this, there remains a discrep- ancy between the calculated and reported formulae due to this disorder. In addition, hydrogen atoms of this disordered toluene molecule have not placed in calculated positions ; _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^)+(0.1000P)^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 13038 _refine_ls_number_parameters 716 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.2977 _refine_ls_R_factor_gt 0.1150 _refine_ls_wR_factor_ref 0.2927 _refine_ls_wR_factor_gt 0.2346 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _refine_ls_shift/su_max 0.012 _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 O1 O 0.1173(3) 0.3778(3) 0.50308(19) 0.0285(9) Uani 1 1 d . . . H1 H 0.0487 0.3433 0.4878 0.034 Uiso 1 1 calc R . . C1 C 0.0985(4) 0.6969(4) 0.2925(3) 0.0285(13) Uani 1 1 d . . . O2 O -0.1189(3) 0.2973(3) 0.44742(19) 0.0340(10) Uani 1 1 d . . . H2 H -0.1670 0.3255 0.4292 0.041 Uiso 1 1 calc R . . C2 C 0.0902(5) 0.7228(4) 0.2190(3) 0.0381(15) Uani 1 1 d . . . H2A H 0.1568 0.7562 0.2091 0.046 Uiso 1 1 calc R . . O3 O 0.2159(3) 0.5973(3) 0.4794(2) 0.0426(11) Uani 1 1 d . . . H3 H 0.2275 0.5602 0.5141 0.051 Uiso 1 1 calc R . . C3 C -0.0137(5) 0.7012(4) 0.1589(3) 0.0366(15) Uani 1 1 d . . . O4 O 0.0042(3) 0.6174(3) 0.37696(19) 0.0338(10) Uani 1 1 d . . . H4 H 0.0715 0.6325 0.4056 0.041 Uiso 1 1 calc R . . C4 C -0.1070(5) 0.6585(4) 0.1767(3) 0.0337(14) Uani 1 1 d . . . H4A H -0.1776 0.6446 0.1368 0.040 Uiso 1 1 calc R . . O5 O -0.1965(3) 0.4432(3) 0.36548(19) 0.0338(10) Uani 1 1 d . . . H5 H -0.1461 0.4989 0.3687 0.041 Uiso 1 1 calc R . . C5 C -0.1059(4) 0.6338(4) 0.2495(3) 0.0290(13) Uani 1 1 d . . . C6 C -0.0013(4) 0.6479(4) 0.3059(3) 0.0261(13) Uani 1 1 d . . . C7 C -0.2141(4) 0.5918(4) 0.2640(3) 0.0299(14) Uani 1 1 d . . . H7A H -0.2648 0.6289 0.2376 0.036 Uiso 1 1 calc R . . H7B H -0.1989 0.6052 0.3203 0.036 Uiso 1 1 calc R . . C8 C -0.2728(4) 0.4787(4) 0.2365(3) 0.0272(13) Uani 1 1 d . . . C9 C -0.3332(5) 0.4409(5) 0.1592(3) 0.0360(15) Uani 1 1 d . . . H9 H -0.3389 0.4887 0.1237 0.043 Uiso 1 1 calc R . . C10 C -0.3863(4) 0.3373(4) 0.1303(3) 0.0334(14) Uani 1 1 d . . . C11 C -0.3819(4) 0.2703(4) 0.1857(3) 0.0333(14) Uani 1 1 d . . . H11 H -0.4206 0.1990 0.1688 0.040 Uiso 1 1 calc R . . C12 C -0.3228(4) 0.3042(4) 0.2649(3) 0.0274(13) Uani 1 1 d . . . C13 C -0.2639(4) 0.4078(4) 0.2881(3) 0.0227(12) Uani 1 1 d . . . C14 C -0.3306(4) 0.2274(4) 0.3208(3) 0.0288(13) Uani 1 1 d . . . H14A H -0.4067 0.1758 0.3004 0.035 Uiso 1 1 calc R . . H14B H -0.3225 0.2638 0.3707 0.035 Uiso 1 1 calc R . . C15 C -0.2465(4) 0.1710(4) 0.3371(3) 0.0237(12) Uani 1 1 d . . . C16 C -0.2676(4) 0.0824(4) 0.2889(3) 0.0326(14) Uani 1 1 d . . . H16 H -0.3338 0.0596 0.2443 0.039 Uiso 1 1 calc R . . C17 C -0.1950(5) 0.0254(4) 0.3036(3) 0.0310(14) Uani 1 1 d . . . C18 C -0.1060(5) 0.0555(4) 0.3726(3) 0.0311(14) Uani 1 1 d . . . H18 H -0.0592 0.0146 0.3859 0.037 Uiso 1 1 calc R . . C19 C -0.0810(4) 0.1424(4) 0.4237(3) 0.0258(13) Uani 1 1 d . . . C20 C -0.1494(4) 0.2034(4) 0.4012(3) 0.0279(13) Uani 1 1 d . . . C21 C 0.0108(4) 0.1655(4) 0.5035(3) 0.0293(13) Uani 1 1 d . . . H21A H -0.0008 0.2152 0.5371 0.035 Uiso 1 1 calc R . . H21B H 0.0027 0.1015 0.5267 0.035 Uiso 1 1 calc R . . C22 C 0.1283(4) 0.2080(4) 0.5034(3) 0.0246(13) Uani 1 1 d . . . C23 C 0.1906(5) 0.1437(4) 0.5020(3) 0.0354(15) Uani 1 1 d . . . H23 H 0.1561 0.0721 0.4994 0.043 Uiso 1 1 calc R . . C24 C 0.2994(4) 0.1795(4) 0.5040(3) 0.0317(14) Uani 1 1 d . A . C25 C 0.3484(5) 0.2855(4) 0.5088(3) 0.0318(14) Uani 1 1 d . . . H25 H 0.4237 0.3124 0.5109 0.038 Uiso 1 1 calc R . . C26 C 0.2900(4) 0.3527(4) 0.5107(3) 0.0250(13) Uani 1 1 d . . . C27 C 0.1790(4) 0.3122(4) 0.5046(3) 0.0255(13) Uani 1 1 d . . . C28 C 0.3459(4) 0.4664(4) 0.5143(3) 0.0268(13) Uani 1 1 d . . . H28A H 0.4280 0.4822 0.5366 0.032 Uiso 1 1 calc R . . H28B H 0.3246 0.5035 0.5505 0.032 Uiso 1 1 calc R . . C29 C 0.3193(4) 0.5083(4) 0.4382(3) 0.0253(13) Uani 1 1 d . . . C30 C 0.3561(4) 0.4816(4) 0.3801(3) 0.0311(14) Uani 1 1 d . . . H30 H 0.3914 0.4310 0.3870 0.037 Uiso 1 1 calc R . . C31 C 0.3437(4) 0.5254(5) 0.3136(3) 0.0340(15) Uani 1 1 d . . . C32 C 0.2957(4) 0.6032(4) 0.3078(3) 0.0355(15) Uani 1 1 d . . . H32 H 0.2912 0.6387 0.2644 0.043 Uiso 1 1 calc R . . C33 C 0.2547(4) 0.6306(4) 0.3626(3) 0.0296(14) Uani 1 1 d . . . C34 C 0.2623(4) 0.5787(4) 0.4256(3) 0.0273(13) Uani 1 1 d . . . C35 C 0.2110(4) 0.7201(4) 0.3551(3) 0.0330(14) Uani 1 1 d . . . H35A H 0.2056 0.7409 0.4052 0.040 Uiso 1 1 calc R . . H35B H 0.2657 0.7789 0.3442 0.040 Uiso 1 1 calc R . . C36 C -0.0153(6) 0.7298(6) 0.0782(4) 0.064(2) Uani 1 1 d . . . C37 C 0.0629(8) 0.6844(8) 0.0523(5) 0.125(4) Uani 1 1 d . . . H37A H 0.0784 0.7166 0.0088 0.188 Uiso 1 1 calc R . . H37B H 0.0261 0.6103 0.0361 0.188 Uiso 1 1 calc R . . H37C H 0.1334 0.6978 0.0956 0.188 Uiso 1 1 calc R . . C38 C 0.0286(7) 0.8468(6) 0.0839(5) 0.100(3) Uani 1 1 d . . . H38A H -0.0182 0.8761 0.1026 0.150 Uiso 1 1 calc R . . H38B H 0.0259 0.8653 0.0327 0.150 Uiso 1 1 calc R . . H38C H 0.1060 0.8737 0.1202 0.150 Uiso 1 1 calc R . . C39 C -0.1334(7) 0.6911(8) 0.0190(4) 0.117(4) Uani 1 1 d . . . H39A H -0.1806 0.7221 0.0355 0.175 Uiso 1 1 calc R . . H39B H -0.1641 0.6164 0.0146 0.175 Uiso 1 1 calc R . . H39C H -0.1316 0.7099 -0.0315 0.175 Uiso 1 1 calc R . . C40 C -0.4457(6) 0.3017(5) 0.0431(3) 0.0553(19) Uani 1 1 d . . . C41 C -0.3670(7) 0.3518(6) 0.0006(4) 0.096(3) Uani 1 1 d . . . H41A H -0.3003 0.3313 0.0178 0.145 Uiso 1 1 calc R . . H41B H -0.3448 0.4265 0.0119 0.145 Uiso 1 1 calc R . . H41C H -0.4055 0.3298 -0.0554 0.145 Uiso 1 1 calc R . . C42 C -0.5507(7) 0.3340(6) 0.0155(4) 0.094(3) Uani 1 1 d . . . H42A H -0.5293 0.4080 0.0309 0.141 Uiso 1 1 calc R . . H42B H -0.6045 0.2971 0.0390 0.141 Uiso 1 1 calc R . . H42C H -0.5849 0.3175 -0.0411 0.141 Uiso 1 1 calc R . . C43 C -0.4795(6) 0.1858(5) 0.0225(3) 0.065(2) Uani 1 1 d . . . H43A H -0.5109 0.1669 -0.0340 0.097 Uiso 1 1 calc R . . H43B H -0.5358 0.1514 0.0449 0.097 Uiso 1 1 calc R . . H43C H -0.4136 0.1648 0.0433 0.097 Uiso 1 1 calc R . . C44 C -0.2211(5) -0.0707(4) 0.2467(3) 0.0384(15) Uani 1 1 d . . . C45 C -0.2464(6) -0.0451(5) 0.1645(3) 0.068(2) Uani 1 1 d . . . H45A H -0.1823 0.0108 0.1619 0.102 Uiso 1 1 calc R . . H45B H -0.3128 -0.0240 0.1498 0.102 Uiso 1 1 calc R . . H45C H -0.2604 -0.1058 0.1287 0.102 Uiso 1 1 calc R . . C46 C -0.3222(6) -0.1560(5) 0.2510(4) 0.071(2) Uani 1 1 d . . . H46A H -0.3447 -0.2134 0.2100 0.107 Uiso 1 1 calc R . . H46B H -0.3843 -0.1299 0.2442 0.107 Uiso 1 1 calc R . . H46C H -0.3023 -0.1793 0.3016 0.107 Uiso 1 1 calc R . . C47 C -0.1217(5) -0.1090(5) 0.2655(4) 0.062(2) Uani 1 1 d . . . H47A H -0.0542 -0.0523 0.2691 0.093 Uiso 1 1 calc R . . H47B H -0.1364 -0.1638 0.2245 0.093 Uiso 1 1 calc R . . H47C H -0.1106 -0.1354 0.3151 0.093 Uiso 1 1 calc R . . C48 C 0.3667(5) 0.1077(4) 0.5008(3) 0.0417(16) Uani 1 1 d D . . C49 C 0.2928(17) 0.0185(16) 0.4320(12) 0.031(6) Uiso 0.25 1 d PD A 3 H49A H 0.3382 -0.0213 0.4234 0.047 Uiso 0.25 1 calc PR A 3 H49B H 0.2639 0.0471 0.3850 0.047 Uiso 0.25 1 calc PR A 3 H49C H 0.2300 -0.0262 0.4446 0.047 Uiso 0.25 1 calc PR A 3 C50 C 0.2931(11) -0.0030(9) 0.4720(9) 0.043(4) Uiso 0.50 1 d PD A 1 H50A H 0.2406 -0.0087 0.4195 0.065 Uiso 0.50 1 calc PR A 1 H50B H 0.2512 -0.0268 0.5065 0.065 Uiso 0.50 1 calc PR A 1 H50C H 0.3398 -0.0451 0.4714 0.065 Uiso 0.50 1 calc PR A 1 C51 C 0.308(2) -0.0006(15) 0.5165(18) 0.043(7) Uiso 0.25 1 d PD A 2 H51A H 0.2305 -0.0270 0.4807 0.065 Uiso 0.25 1 calc PR A 2 H51B H 0.3095 0.0035 0.5700 0.065 Uiso 0.25 1 calc PR A 2 H51C H 0.3478 -0.0467 0.5087 0.065 Uiso 0.25 1 calc PR A 2 C52 C 0.378(3) 0.054(2) 0.5735(14) 0.065(9) Uiso 0.25 1 d PD A 3 H52A H 0.3041 0.0075 0.5701 0.097 Uiso 0.25 1 calc PR A 3 H52B H 0.4088 0.1051 0.6199 0.097 Uiso 0.25 1 calc PR A 3 H52C H 0.4282 0.0140 0.5766 0.097 Uiso 0.25 1 calc PR A 3 C53 C 0.4472(13) 0.1146(13) 0.5854(7) 0.049(4) Uiso 0.50 1 d PD A 1 H53A H 0.4032 0.0834 0.6172 0.073 Uiso 0.50 1 calc PR A 1 H53B H 0.4898 0.1866 0.6073 0.073 Uiso 0.50 1 calc PR A 1 H53C H 0.4990 0.0779 0.5847 0.073 Uiso 0.50 1 calc PR A 1 C54 C 0.4788(16) 0.146(2) 0.5695(12) 0.036(7) Uiso 0.25 1 d PD A 2 H54A H 0.4641 0.1420 0.6183 0.054 Uiso 0.25 1 calc PR A 2 H54B H 0.5193 0.2175 0.5674 0.054 Uiso 0.25 1 calc PR A 2 H54C H 0.5241 0.1035 0.5665 0.054 Uiso 0.25 1 calc PR A 2 C55 C 0.4755(17) 0.155(2) 0.4888(17) 0.045(8) Uiso 0.25 1 d PD A 3 H55A H 0.5071 0.1015 0.4823 0.068 Uiso 0.25 1 calc PR A 3 H55B H 0.5278 0.2057 0.5340 0.068 Uiso 0.25 1 calc PR A 3 H55C H 0.4631 0.1885 0.4424 0.068 Uiso 0.25 1 calc PR A 3 C56 C 0.4408(11) 0.1482(10) 0.4500(8) 0.034(3) Uiso 0.50 1 d PD A 1 H56A H 0.4794 0.1002 0.4445 0.051 Uiso 0.50 1 calc PR A 1 H56B H 0.4962 0.2156 0.4750 0.051 Uiso 0.50 1 calc PR A 1 H56C H 0.3929 0.1541 0.3986 0.051 Uiso 0.50 1 calc PR A 1 C57 C 0.372(3) 0.098(3) 0.4199(12) 0.073(10) Uiso 0.25 1 d PD A 2 H57A H 0.4004 0.0419 0.4132 0.109 Uiso 0.25 1 calc PR A 2 H57B H 0.4218 0.1620 0.4128 0.109 Uiso 0.25 1 calc PR A 2 H57C H 0.2966 0.0822 0.3815 0.109 Uiso 0.25 1 calc PR A 2 C58 C 0.3845(5) 0.4951(5) 0.2498(3) 0.0434(17) Uani 1 1 d . . . C59 C 0.4257(7) 0.4026(6) 0.2654(4) 0.084(3) Uani 1 1 d . . . H59A H 0.3636 0.3427 0.2658 0.127 Uiso 1 1 calc R . . H59B H 0.4864 0.4190 0.3157 0.127 Uiso 1 1 calc R . . H59C H 0.4531 0.3873 0.2246 0.127 Uiso 1 1 calc R . . C60 C 0.4816(6) 0.5868(6) 0.2463(4) 0.078(3) Uani 1 1 d . . . H60A H 0.5064 0.5692 0.2046 0.118 Uiso 1 1 calc R . . H60B H 0.5440 0.6038 0.2958 0.118 Uiso 1 1 calc R . . H60C H 0.4564 0.6460 0.2362 0.118 Uiso 1 1 calc R . . C61 C 0.2888(6) 0.4674(7) 0.1714(4) 0.094(3) Uani 1 1 d . . . H61A H 0.2267 0.4085 0.1732 0.140 Uiso 1 1 calc R . . H61B H 0.3154 0.4498 0.1308 0.140 Uiso 1 1 calc R . . H61C H 0.2631 0.5260 0.1602 0.140 Uiso 1 1 calc R . . C62 C -0.0435(9) 0.3826(9) 0.2169(6) 0.154(4) Uiso 1 1 d . B 1 H62A H -0.0538 0.3997 0.2654 0.230 Uiso 1 1 calc R B 1 H62B H -0.1160 0.3599 0.1745 0.230 Uiso 1 1 calc R B 1 H62C H 0.0071 0.4433 0.2057 0.230 Uiso 1 1 calc R B 1 C63 C 0.0067(8) 0.2972(8) 0.2246(6) 0.102(3) Uiso 1 1 d . B 1 C64 C -0.0254(7) 0.2309(6) 0.1591(5) 0.081(2) Uiso 1 1 d . B 1 H64 H -0.0799 0.2361 0.1127 0.097 Uiso 1 1 calc R B 1 C65 C 0.0234(8) 0.1546(8) 0.1612(6) 0.109(3) Uiso 1 1 d . B 1 H65 H 0.0060 0.1090 0.1158 0.131 Uiso 1 1 calc R B 1 C66 C 0.1005(8) 0.1474(8) 0.2341(5) 0.106(3) Uiso 1 1 d . B 1 H66 H 0.1345 0.0960 0.2381 0.127 Uiso 1 1 calc R B 1 C67 C 0.1224(8) 0.2111(7) 0.2934(5) 0.100(3) Uiso 1 1 d . B 1 H67 H 0.1710 0.2051 0.3422 0.120 Uiso 1 1 calc R B 1 C68 C 0.0747(7) 0.2924(7) 0.2878(5) 0.097(3) Uiso 1 1 d . B 1 H68 H 0.0950 0.3415 0.3319 0.116 Uiso 1 1 calc R B 1 C80 C 0.278(3) 0.131(3) 0.118(2) 0.063(11) Uiso 0.25 1 d P . . C81 C 0.227(5) 0.110(4) 0.096(4) 0.11(2) Uiso 0.25 1 d P C 1 C82 C 0.261(4) 0.107(3) 0.074(3) 0.055(9) Uiso 0.25 1 d P C . C83 C 0.229(3) 0.064(4) 0.038(2) 0.069(10) Uiso 0.25 1 d P C 2 C84 C 0.255(5) 0.003(6) 0.037(4) 0.14(2) Uiso 0.25 1 d P . . C85 C 0.287(4) -0.042(3) 0.031(3) 0.078(12) Uiso 0.25 1 d P C 2 C86 C 0.304(4) -0.004(4) 0.096(3) 0.052(11) Uiso 0.25 1 d P C . C87 C 0.296(3) 0.048(4) 0.110(3) 0.037(10) Uiso 0.25 1 d P C . C88 C 0.309(4) 0.028(4) 0.135(4) 0.058(16) Uiso 0.25 1 d P C 1 C89 C 0.313(2) 0.065(3) 0.149(3) 0.022(7) Uiso 0.25 1 d P C . C90 C 0.326(3) 0.087(3) 0.189(4) 0.056(11) Uiso 0.25 1 d P C 2 C91 C 0.354(4) 0.077(4) 0.234(3) 0.068(16) Uiso 0.25 1 d P . . C92 C 0.329(5) 0.046(5) 0.213(4) 0.059(17) Uiso 0.25 1 d P C . C93 C 0.344(3) 0.040(4) 0.195(3) 0.038(12) Uiso 0.25 1 d P C 1 C94 C 0.361(3) -0.016(3) 0.184(2) 0.057(8) Uiso 0.25 1 d P C 2 C95 C 0.383(3) 0.003(3) 0.242(2) 0.030(9) Uiso 0.25 1 d P C . C96 C 0.390(5) -0.043(5) 0.240(3) 0.053(13) Uiso 0.25 1 d P C 1 C97 C 0.419(7) -0.008(7) 0.273(5) 0.17(4) Uiso 0.25 1 d P C . C98 C 0.405(3) -0.072(4) 0.218(3) 0.030(10) Uiso 0.25 1 d P . . C99 C 0.387(4) -0.106(5) 0.206(4) 0.052(15) Uiso 0.25 1 d P . . C100 C 0.402(4) -0.115(5) 0.235(3) 0.09(2) Uiso 0.25 1 d P C 1 C101 C 0.385(4) -0.091(5) 0.164(5) 0.070(16) Uiso 0.25 1 d P C . C102 C 0.371(3) -0.111(4) 0.131(2) 0.021(7) Uiso 0.25 1 d P C . C103 C 0.360(7) -0.140(6) 0.129(5) 0.18(6) Uiso 0.25 1 d P C . C104 C 0.368(4) -0.021(5) 0.259(4) 0.071(18) Uiso 0.25 1 d P C . C105 C 0.323(6) -0.080(6) 0.088(6) 0.09(2) Uiso 0.25 1 d P C . C106 C 0.332(5) -0.040(5) 0.104(5) 0.031(12) Uiso 0.25 1 d P C 2 C107 C 0.321(4) -0.041(5) 0.078(4) 0.037(14) Uiso 0.25 1 d P C 1 C108 C 0.359(4) -0.063(6) 0.123(4) 0.050(14) Uiso 0.25 1 d P C 1 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 O1 0.0152(19) 0.028(2) 0.047(2) 0.0025(18) 0.0095(17) 0.0156(18) C1 0.024(3) 0.024(3) 0.032(3) -0.001(3) 0.003(3) 0.007(3) O2 0.028(2) 0.029(2) 0.046(2) -0.0066(19) 0.0072(19) 0.0182(19) C2 0.031(4) 0.043(4) 0.043(4) 0.011(3) 0.015(3) 0.015(3) O3 0.056(3) 0.055(3) 0.044(2) 0.020(2) 0.033(2) 0.039(2) C3 0.041(4) 0.034(4) 0.031(3) 0.012(3) 0.011(3) 0.010(3) O4 0.034(2) 0.042(3) 0.028(2) 0.0093(18) 0.0045(18) 0.022(2) C4 0.034(4) 0.025(3) 0.038(4) 0.001(3) 0.009(3) 0.009(3) O5 0.033(2) 0.023(2) 0.038(2) -0.0068(18) 0.0057(19) 0.0071(19) C5 0.033(4) 0.024(3) 0.034(3) 0.005(3) 0.010(3) 0.016(3) C6 0.033(4) 0.022(3) 0.023(3) 0.003(2) 0.005(3) 0.014(3) C7 0.027(3) 0.029(4) 0.042(3) 0.015(3) 0.016(3) 0.015(3) C8 0.023(3) 0.023(3) 0.042(4) 0.005(3) 0.011(3) 0.016(3) C9 0.032(4) 0.036(4) 0.042(4) 0.017(3) 0.006(3) 0.020(3) C10 0.025(3) 0.027(4) 0.039(4) 0.000(3) 0.004(3) 0.006(3) C11 0.025(3) 0.027(3) 0.041(4) -0.002(3) 0.002(3) 0.009(3) C12 0.019(3) 0.032(4) 0.032(3) 0.002(3) 0.007(3) 0.012(3) C13 0.017(3) 0.022(3) 0.025(3) -0.010(3) 0.005(2) 0.005(3) C14 0.018(3) 0.027(3) 0.040(3) 0.002(3) 0.004(3) 0.012(3) C15 0.025(3) 0.019(3) 0.030(3) 0.003(2) 0.010(3) 0.009(3) C16 0.027(3) 0.029(4) 0.038(3) 0.004(3) 0.004(3) 0.012(3) C17 0.036(4) 0.020(3) 0.041(3) 0.004(3) 0.011(3) 0.017(3) C18 0.033(3) 0.020(3) 0.043(4) 0.004(3) 0.009(3) 0.018(3) C19 0.024(3) 0.021(3) 0.036(3) 0.007(3) 0.011(3) 0.012(3) C20 0.029(3) 0.014(3) 0.036(3) -0.002(3) 0.009(3) 0.004(3) C21 0.026(3) 0.028(3) 0.040(3) 0.011(3) 0.013(3) 0.015(3) C22 0.023(3) 0.023(3) 0.028(3) 0.004(2) 0.006(3) 0.011(3) C23 0.034(4) 0.033(4) 0.040(4) 0.002(3) 0.010(3) 0.016(3) C24 0.021(3) 0.034(4) 0.046(4) 0.008(3) 0.012(3) 0.016(3) C25 0.028(3) 0.034(4) 0.044(4) 0.011(3) 0.020(3) 0.016(3) C26 0.018(3) 0.025(3) 0.029(3) 0.000(2) 0.004(2) 0.009(3) C27 0.022(3) 0.029(3) 0.026(3) 0.001(3) 0.005(3) 0.013(3) C28 0.016(3) 0.029(3) 0.034(3) 0.004(3) 0.004(3) 0.011(3) C29 0.015(3) 0.027(3) 0.032(3) -0.001(3) 0.008(3) 0.006(3) C30 0.017(3) 0.031(4) 0.046(4) -0.005(3) 0.011(3) 0.010(3) C31 0.026(3) 0.042(4) 0.032(3) 0.003(3) 0.015(3) 0.004(3) C32 0.034(4) 0.040(4) 0.036(3) 0.013(3) 0.016(3) 0.014(3) C33 0.022(3) 0.027(3) 0.038(3) 0.005(3) 0.008(3) 0.009(3) C34 0.026(3) 0.033(3) 0.027(3) 0.000(3) 0.014(3) 0.011(3) C35 0.031(3) 0.022(3) 0.043(3) 0.007(3) 0.009(3) 0.009(3) C36 0.060(5) 0.086(6) 0.034(4) 0.018(4) 0.015(4) 0.007(5) C37 0.166(10) 0.202(12) 0.068(6) 0.044(7) 0.069(6) 0.112(9) C38 0.092(7) 0.101(8) 0.084(6) 0.061(6) 0.021(5) 0.005(6) C39 0.106(8) 0.163(10) 0.027(4) 0.031(5) -0.006(5) 0.000(7) C40 0.054(5) 0.055(5) 0.035(4) 0.001(3) 0.001(4) 0.004(4) C41 0.117(8) 0.073(6) 0.045(5) 0.001(4) 0.011(5) -0.023(5) C42 0.086(6) 0.090(7) 0.059(5) -0.001(4) -0.045(5) 0.040(6) C43 0.078(6) 0.052(5) 0.040(4) -0.007(3) 0.005(4) 0.008(4) C44 0.041(4) 0.029(4) 0.043(4) -0.003(3) 0.007(3) 0.017(3) C45 0.088(6) 0.057(5) 0.049(4) -0.020(4) 0.013(4) 0.025(5) C46 0.068(5) 0.028(4) 0.112(6) -0.016(4) 0.038(5) 0.005(4) C47 0.064(5) 0.044(5) 0.074(5) -0.023(4) 0.015(4) 0.026(4) C48 0.043(4) 0.051(4) 0.048(4) 0.009(3) 0.017(3) 0.037(4) C58 0.037(4) 0.059(5) 0.038(4) -0.003(3) 0.021(3) 0.013(4) C59 0.102(7) 0.091(7) 0.093(6) 0.009(5) 0.058(5) 0.053(6) C60 0.061(5) 0.084(6) 0.095(6) -0.012(5) 0.050(5) 0.011(5) C61 0.071(6) 0.163(9) 0.035(4) -0.035(5) 0.011(4) 0.036(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 O1 C27 1.399(6) . ? C1 C2 1.392(7) . ? C1 C6 1.405(7) . ? C1 C35 1.504(7) . ? O2 C20 1.400(6) . ? C2 C3 1.408(7) . ? O3 C34 1.384(6) . ? C3 C4 1.356(7) . ? C3 C36 1.548(8) . ? O4 C6 1.378(6) . ? C4 C5 1.394(7) . ? O5 C13 1.393(6) . ? C5 C6 1.401(7) . ? C5 C7 1.502(7) . ? C7 C8 1.504(7) . ? C8 C9 1.380(7) . ? C8 C13 1.397(7) . ? C9 C10 1.390(7) . ? C10 C11 1.404(7) . ? C10 C40 1.529(8) . ? C11 C12 1.398(7) . ? C12 C13 1.383(7) . ? C12 C14 1.511(7) . ? C14 C15 1.520(6) . ? C15 C20 1.379(7) . ? C15 C16 1.387(7) . ? C16 C17 1.401(7) . ? C17 C18 1.377(7) . ? C17 C44 1.542(7) . ? C18 C19 1.386(7) . ? C19 C20 1.408(7) . ? C19 C21 1.529(7) . ? C21 C22 1.500(7) . ? C22 C27 1.391(7) . ? C22 C23 1.400(7) . ? C23 C24 1.375(7) . ? C24 C25 1.399(7) . ? C24 C48 1.545(7) . ? C25 C26 1.393(7) . ? C26 C27 1.384(7) . ? C26 C28 1.512(7) . ? C28 C29 1.515(7) . ? C29 C34 1.395(7) . ? C29 C30 1.397(7) . ? C30 C31 1.372(7) . ? C31 C32 1.406(8) . ? C31 C58 1.542(7) . ? C32 C33 1.386(7) . ? C33 C34 1.380(7) . ? C33 C35 1.518(7) . ? C36 C39 1.520(9) . ? C36 C38 1.533(10) . ? C36 C37 1.557(10) . ? C40 C43 1.526(9) . ? C40 C41 1.527(9) . ? C40 C42 1.542(9) . ? C44 C45 1.523(8) . ? C44 C47 1.524(8) . ? C44 C46 1.526(8) . ? C48 C55 1.494(16) . ? C48 C50 1.511(11) . ? C48 C57 1.518(17) . ? C48 C54 1.543(16) . ? C48 C52 1.546(17) . ? C48 C51 1.550(16) . ? C48 C49 1.564(15) . ? C48 C53 1.565(12) . ? C48 C56 1.571(11) . ? C58 C61 1.530(8) . ? C58 C60 1.535(9) . ? C58 C59 1.546(9) . ? C62 C63 1.520(12) . ? C63 C68 1.246(10) . ? C63 C64 1.353(10) . ? C64 C65 1.399(11) . ? C65 C66 1.437(11) . ? C66 C67 1.276(11) . ? C67 C68 1.447(11) . ? C80 C81 0.64(6) . ? C80 C82 0.80(5) . ? C80 C89 1.23(5) . ? C80 C87 1.26(6) . ? C80 C90 1.51(7) . ? C80 C83 1.55(5) . ? C80 C88 1.62(7) . ? C81 C82 0.70(6) . ? C81 C87 1.41(6) . ? C81 C89 1.56(6) . ? C81 C88 1.82(8) . ? C81 C84 2.00(10) . ? C82 C83 0.79(5) . ? C82 C87 1.19(4) . ? C82 C89 1.56(6) . ? C82 C84 1.55(8) . ? C82 C88 1.71(6) . ? C82 C86 1.83(8) . ? C83 C84 1.01(7) . ? C83 C87 1.42(5) . ? C83 C86 1.74(8) . ? C83 C85 1.88(6) . ? C83 C89 2.00(6) . ? C84 C85 0.88(8) . ? C84 C86 1.11(7) . ? C84 C107 1.29(10) . ? C84 C87 1.34(9) . ? C84 C106 1.61(12) . ? C84 C88 1.70(9) . ? C84 C105 1.80(14) . ? C84 C89 2.03(9) . ? C85 C86 1.21(7) . ? C85 C105 1.22(13) . ? C85 C106 1.29(10) . ? C85 C87 1.84(7) . ? C86 C106 0.70(8) . ? C86 C107 0.71(8) . ? C86 C88 0.81(6) . ? C86 C87 0.82(6) . ? C86 C105 1.16(11) . ? C86 C108 1.27(10) . ? C86 C89 1.31(7) . ? C86 C94 1.59(7) . ? C86 C93 1.76(7) . ? C87 C88 0.54(6) . ? C87 C89 0.69(5) . ? C87 C90 1.42(7) . ? C87 C106 1.46(8) . ? C87 C93 1.51(6) . ? C87 C107 1.52(9) . ? C88 C89 0.55(7) . ? C88 C93 1.04(6) . ? C88 C92 1.37(9) . ? C88 C107 1.47(9) . ? C88 C108 1.64(11) . ? C88 C91 1.76(8) . ? C88 C105 1.79(9) . ? C89 C90 0.73(5) . ? C89 C93 0.94(6) . ? C89 C92 1.18(8) . ? C89 C91 1.46(6) . ? C89 C94 1.52(6) . ? C89 C106 1.78(7) . ? C90 C92 0.73(7) . ? C90 C91 0.82(6) . ? C90 C94 1.65(6) . ? C90 C95 1.74(6) . ? C91 C92 0.52(8) . ? C91 C93 0.81(6) . ? C91 C95 1.19(6) . ? C91 C104 1.49(9) . ? C91 C94 1.60(6) . ? C91 C97 1.71(10) . ? C91 C96 1.86(8) . ? C92 C95 1.09(7) . ? C92 C94 1.24(8) . ? C92 C104 1.38(9) . ? C92 C96 1.68(9) . ? C92 C97 1.72(11) . ? C93 C95 1.09(6) . ? C93 C104 1.48(8) . ? C93 C96 1.60(8) . ? C93 C97 1.75(10) . ? C93 C98 1.97(7) . ? C93 C108 2.01(9) . ? C94 C95 1.02(5) . ? C94 C98 1.19(6) . ? C94 C101 1.25(6) . ? C94 C104 1.36(7) . ? C94 C106 1.39(9) . ? C94 C99 1.43(8) . ? C94 C97 1.56(8) . ? C95 C104 0.50(6) . ? C95 C97 0.67(8) . ? C95 C96 0.68(6) . ? C95 C98 1.27(7) . ? C95 C99 1.65(7) . ? C95 C100 1.74(7) . ? C95 C101 1.92(8) . ? C96 C104 0.63(8) . ? C96 C97 0.68(9) . ? C96 C98 0.68(6) . ? C96 C99 1.04(8) . ? C96 C100 1.06(9) . ? C96 C101 1.50(9) . ? C97 C104 0.61(9) . ? C97 C98 1.26(11) . ? C97 C100 1.54(10) . ? C97 C99 1.66(10) . ? C98 C100 0.68(6) . ? C98 C101 0.94(9) . ? C98 C104 1.31(8) . ? C98 C102 1.53(6) . ? C98 C108 1.67(9) . ? C98 C103 1.69(10) . ? C99 C100 0.53(8) . ? C99 C101 0.79(8) . ? C99 C102 1.32(8) . ? C99 C103 1.37(11) . ? C99 C104 1.63(8) . ? C99 C108 1.63(9) . ? C100 C101 1.31(10) . ? C100 C104 1.59(9) . ? C100 C102 1.82(6) . ? C100 C103 1.83(11) . ? C101 C102 0.60(7) . ? C101 C103 0.83(11) . ? C101 C108 0.89(8) . ? C101 C105 1.42(14) . ? C101 C106 1.45(11) . ? C101 C107 1.82(10) . ? C102 C108 0.74(8) . ? C102 C105 1.04(12) . ? C102 C106 1.29(10) . ? C102 C107 1.54(7) . ? C103 C108 1.09(13) . ? C103 C105 1.26(12) . ? C103 C106 1.60(12) . ? C103 C107 1.81(10) . ? C105 C106 0.58(8) . ? C105 C107 0.58(9) . ? C105 C108 0.65(10) . ? C107 C108 0.94(10) . ? 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 117.8(5) . . ? C2 C1 C35 120.8(5) . . ? C6 C1 C35 121.4(5) . . ? C1 C2 C3 122.3(5) . . ? C4 C3 C2 117.0(5) . . ? C4 C3 C36 124.1(6) . . ? C2 C3 C36 118.9(5) . . ? C3 C4 C5 124.3(5) . . ? C4 C5 C6 117.0(5) . . ? C4 C5 C7 119.9(5) . . ? C6 C5 C7 123.0(5) . . ? O4 C6 C5 119.5(5) . . ? O4 C6 C1 119.3(5) . . ? C5 C6 C1 121.2(5) . . ? C5 C7 C8 113.9(4) . . ? C9 C8 C13 117.5(5) . . ? C9 C8 C7 121.5(5) . . ? C13 C8 C7 120.9(5) . . ? C8 C9 C10 124.0(5) . . ? C9 C10 C11 115.7(5) . . ? C9 C10 C40 120.5(5) . . ? C11 C10 C40 123.7(5) . . ? C12 C11 C10 122.7(5) . . ? C13 C12 C11 117.8(5) . . ? C13 C12 C14 123.3(5) . . ? C11 C12 C14 118.8(5) . . ? C12 C13 O5 119.4(5) . . ? C12 C13 C8 121.7(5) . . ? O5 C13 C8 118.8(5) . . ? C12 C14 C15 117.0(4) . . ? C20 C15 C16 118.0(5) . . ? C20 C15 C14 121.6(5) . . ? C16 C15 C14 120.4(5) . . ? C15 C16 C17 122.4(5) . . ? C18 C17 C16 116.7(5) . . ? C18 C17 C44 123.0(5) . . ? C16 C17 C44 120.1(5) . . ? C17 C18 C19 123.4(5) . . ? C18 C19 C20 117.0(5) . . ? C18 C19 C21 121.0(5) . . ? C20 C19 C21 121.9(5) . . ? C15 C20 O2 120.1(5) . . ? C15 C20 C19 121.7(5) . . ? O2 C20 C19 118.2(5) . . ? C22 C21 C19 115.0(4) . . ? C27 C22 C23 117.6(5) . . ? C27 C22 C21 121.4(5) . . ? C23 C22 C21 121.0(5) . . ? C24 C23 C22 123.1(5) . . ? C23 C24 C25 117.1(5) . . ? C23 C24 C48 122.6(5) . . ? C25 C24 C48 120.3(5) . . ? C26 C25 C24 122.1(5) . . ? C27 C26 C25 118.5(5) . . ? C27 C26 C28 121.4(5) . . ? C25 C26 C28 120.0(5) . . ? C26 C27 C22 121.5(5) . . ? C26 C27 O1 119.6(5) . . ? C22 C27 O1 118.9(4) . . ? C26 C28 C29 116.3(4) . . ? C34 C29 C30 118.0(5) . . ? C34 C29 C28 121.1(4) . . ? C30 C29 C28 120.9(5) . . ? C31 C30 C29 122.8(5) . . ? C30 C31 C32 116.3(5) . . ? C30 C31 C58 122.3(5) . . ? C32 C31 C58 121.3(5) . . ? C33 C32 C31 123.2(5) . . ? C34 C33 C32 117.8(5) . . ? C34 C33 C35 122.0(5) . . ? C32 C33 C35 120.1(5) . . ? C33 C34 O3 120.7(5) . . ? C33 C34 C29 121.4(5) . . ? O3 C34 C29 117.9(5) . . ? C1 C35 C33 113.8(4) . . ? C39 C36 C38 107.6(7) . . ? C39 C36 C3 111.4(6) . . ? C38 C36 C3 109.1(6) . . ? C39 C36 C37 110.7(7) . . ? C38 C36 C37 109.0(7) . . ? C3 C36 C37 108.9(6) . . ? C43 C40 C41 107.5(6) . . ? C43 C40 C10 112.0(5) . . ? C41 C40 C10 109.5(5) . . ? C43 C40 C42 109.6(6) . . ? C41 C40 C42 109.2(6) . . ? C10 C40 C42 109.2(6) . . ? C45 C44 C47 107.8(5) . . ? C45 C44 C46 109.4(5) . . ? C47 C44 C46 108.9(5) . . ? C45 C44 C17 109.7(5) . . ? C47 C44 C17 111.2(5) . . ? C46 C44 C17 109.8(5) . . ? C55 C48 C50 124.0(13) . . ? C55 C48 C57 60.3(16) . . ? C50 C48 C57 80.4(15) . . ? C55 C48 C54 58.5(14) . . ? C50 C48 C54 125.9(12) . . ? C57 C48 C54 117.5(17) . . ? C55 C48 C24 116.3(11) . . ? C50 C48 C24 112.8(6) . . ? C57 C48 C24 108.2(12) . . ? C54 C48 C24 108.7(10) . . ? C55 C48 C52 113.4(17) . . ? C50 C48 C52 74.0(14) . . ? C57 C48 C52 142.1(17) . . ? C54 C48 C52 61.3(15) . . ? C24 C48 C52 107.4(11) . . ? C55 C48 C51 132.6(15) . . ? C50 C48 C51 29.3(10) . . ? C57 C48 C51 108.2(17) . . ? C54 C48 C51 103.3(15) . . ? C24 C48 C51 110.9(10) . . ? C52 C48 C51 45.3(13) . . ? C55 C48 C49 106.8(14) . . ? C50 C48 C49 30.3(9) . . ? C57 C48 C49 52.0(14) . . ? C54 C48 C49 143.0(13) . . ? C24 C48 C49 108.2(9) . . ? C52 C48 C49 103.9(16) . . ? C51 C48 C49 59.6(13) . . ? C55 C48 C53 81.6(13) . . ? C50 C48 C53 108.1(9) . . ? C57 C48 C53 136.6(14) . . ? C54 C48 C53 24.4(10) . . ? C24 C48 C53 107.1(7) . . ? C52 C48 C53 37.4(12) . . ? C51 C48 C53 81.5(12) . . ? C49 C48 C53 134.5(12) . . ? C55 C48 C56 26.3(10) . . ? C50 C48 C56 111.6(8) . . ? C57 C48 C56 35.7(13) . . ? C54 C48 C56 84.8(12) . . ? C24 C48 C56 109.2(6) . . ? C52 C48 C56 136.4(13) . . ? C51 C48 C56 133.7(12) . . ? C49 C48 C56 86.5(10) . . ? C53 C48 C56 107.9(9) . . ? C61 C58 C60 109.0(6) . . ? C61 C58 C31 109.6(5) . . ? C60 C58 C31 108.7(5) . . ? C61 C58 C59 108.6(6) . . ? C60 C58 C59 108.7(5) . . ? C31 C58 C59 112.1(5) . . ? C68 C63 C64 123.9(11) . . ? C68 C63 C62 120.3(10) . . ? C64 C63 C62 115.8(9) . . ? C63 C64 C65 118.5(9) . . ? C64 C65 C66 118.0(9) . . ? C67 C66 C65 118.8(10) . . ? C66 C67 C68 121.4(10) . . ? C63 C68 C67 119.2(10) . . ? C81 C80 C82 57(6) . . ? C81 C80 C89 109(8) . . ? C82 C80 C89 99(5) . . ? C81 C80 C87 90(8) . . ? C82 C80 C87 67(4) . . ? C89 C80 C87 32(3) . . ? C81 C80 C90 121(8) . . ? C82 C80 C90 127(5) . . ? C89 C80 C90 29(2) . . ? C87 C80 C90 61(3) . . ? C81 C80 C83 50(7) . . ? C82 C80 C83 12(4) . . ? C89 C80 C83 92(3) . . ? C87 C80 C83 60(3) . . ? C90 C80 C83 120(3) . . ? C81 C80 C88 99(8) . . ? C82 C80 C88 83(5) . . ? C89 C80 C88 16(4) . . ? C87 C80 C88 16(3) . . ? C90 C80 C88 44(3) . . ? C83 C80 C88 76(3) . . ? C80 C81 C82 73(7) . . ? C80 C81 C87 63(6) . . ? C82 C81 C87 57(5) . . ? C80 C81 C89 48(6) . . ? C82 C81 C89 77(6) . . ? C87 C81 C89 26(2) . . ? C80 C81 C88 61(6) . . ? C82 C81 C88 70(6) . . ? C87 C81 C88 13(3) . . ? C89 C81 C88 17(3) . . ? C80 C81 C84 96(8) . . ? C82 C81 C84 41(6) . . ? C87 C81 C84 42(3) . . ? C89 C81 C84 68(3) . . ? C88 C81 C84 52(3) . . ? C81 C82 C83 113(9) . . ? C81 C82 C80 50(6) . . ? C83 C82 C80 155(7) . . ? C81 C82 C87 93(7) . . ? C83 C82 C87 89(5) . . ? C80 C82 C87 76(5) . . ? C81 C82 C89 77(7) . . ? C83 C82 C89 113(5) . . ? C80 C82 C89 51(4) . . ? C87 C82 C89 25(3) . . ? C81 C82 C84 121(8) . . ? C83 C82 C84 35(4) . . ? C80 C82 C84 132(6) . . ? C87 C82 C84 57(4) . . ? C89 C82 C84 81(3) . . ? C81 C82 C88 88(7) . . ? C83 C82 C88 95(5) . . ? C80 C82 C88 70(4) . . ? C87 C82 C88 6(4) . . ? C89 C82 C88 19(3) . . ? C84 C82 C88 63(4) . . ? C81 C82 C86 107(6) . . ? C83 C82 C86 71(4) . . ? C80 C82 C86 96(5) . . ? C87 C82 C86 20(3) . . ? C89 C82 C86 45(3) . . ? C84 C82 C86 37(3) . . ? C88 C82 C86 26(2) . . ? C82 C83 C84 119(7) . . ? C82 C83 C87 57(4) . . ? C84 C83 C87 64(5) . . ? C82 C83 C80 13(4) . . ? C84 C83 C80 114(6) . . ? C87 C83 C80 50(3) . . ? C82 C83 C86 84(5) . . ? C84 C83 C86 37(5) . . ? C87 C83 C86 28(3) . . ? C80 C83 C86 78(3) . . ? C82 C83 C85 118(5) . . ? C84 C83 C85 6(4) . . ? C87 C83 C85 66(3) . . ? C80 C83 C85 115(3) . . ? C86 C83 C85 39(3) . . ? C82 C83 C89 46(4) . . ? C84 C83 C89 77(5) . . ? C87 C83 C89 13(2) . . ? C80 C83 C89 37.9(18) . . ? C86 C83 C89 40(2) . . ? C85 C83 C89 79(2) . . ? C85 C84 C83 168(9) . . ? C85 C84 C86 74(7) . . ? C83 C84 C86 111(9) . . ? C85 C84 C107 41(5) . . ? C83 C84 C107 143(9) . . ? C86 C84 C107 33(5) . . ? C85 C84 C87 111(8) . . ? C83 C84 C87 73(6) . . ? C86 C84 C87 38(4) . . ? C107 C84 C87 70(5) . . ? C85 C84 C82 151(8) . . ? C83 C84 C82 27(3) . . ? C86 C84 C82 85(6) . . ? C107 C84 C82 117(6) . . ? C87 C84 C82 48(3) . . ? C85 C84 C106 53(5) . . ? C83 C84 C106 131(8) . . ? C86 C84 C106 21(5) . . ? C107 C84 C106 13(4) . . ? C87 C84 C106 58(4) . . ? C82 C84 C106 106(5) . . ? C85 C84 C88 97(7) . . ? C83 C84 C88 88(6) . . ? C86 C84 C88 23(5) . . ? C107 C84 C88 57(5) . . ? C87 C84 C88 15(3) . . ? C82 C84 C88 63(4) . . ? C106 C84 C88 44(4) . . ? C85 C84 C105 38(5) . . ? C83 C84 C105 149(7) . . ? C86 C84 C105 39(5) . . ? C107 C84 C105 11(4) . . ? C87 C84 C105 76(5) . . ? C82 C84 C105 124(5) . . ? C106 C84 C105 18(3) . . ? C88 C84 C105 61(4) . . ? C85 C84 C81 155(8) . . ? C83 C84 C81 30(4) . . ? C86 C84 C81 82(6) . . ? C107 C84 C81 115(6) . . ? C87 C84 C81 45(4) . . ? C82 C84 C81 17(2) . . ? C106 C84 C81 103(5) . . ? C88 C84 C81 58(4) . . ? C105 C84 C81 119(5) . . ? C85 C84 C89 110(7) . . ? C83 C84 C89 74(5) . . ? C86 C84 C89 36(5) . . ? C107 C84 C89 70(5) . . ? C87 C84 C89 2(2) . . ? C82 C84 C89 50(3) . . ? C106 C84 C89 57(3) . . ? C88 C84 C89 14(2) . . ? C105 C84 C89 75(4) . . ? C81 C84 C89 46(3) . . ? C84 C85 C86 62(5) . . ? C84 C85 C105 116(8) . . ? C86 C85 C105 57(5) . . ? C84 C85 C106 94(7) . . ? C86 C85 C106 32(3) . . ? C105 C85 C106 26(4) . . ? C84 C85 C87 43(6) . . ? C86 C85 C87 20(4) . . ? C105 C85 C87 77(4) . . ? C106 C85 C87 52(4) . . ? C84 C85 C83 6(5) . . ? C86 C85 C83 64(4) . . ? C105 C85 C83 120(4) . . ? C106 C85 C83 97(4) . . ? C87 C85 C83 44.8(18) . . ? C106 C86 C107 37(7) . . ? C106 C86 C88 111(10) . . ? C107 C86 C88 148(10) . . ? C106 C86 C87 148(10) . . ? C107 C86 C87 165(10) . . ? C88 C86 C87 39(5) . . ? C106 C86 C84 124(10) . . ? C107 C86 C84 88(9) . . ? C88 C86 C84 124(10) . . ? C87 C86 C84 87(9) . . ? C106 C86 C105 22(9) . . ? C107 C86 C105 24(7) . . ? C88 C86 C105 129(10) . . ? C87 C86 C105 168(10) . . ? C84 C86 C105 105(9) . . ? C106 C86 C85 80(9) . . ? C107 C86 C85 43(7) . . ? C88 C86 C85 168(10) . . ? C87 C86 C85 130(9) . . ? C84 C86 C85 44(4) . . ? C105 C86 C85 62(7) . . ? C106 C86 C108 10(8) . . ? C107 C86 C108 47(8) . . ? C88 C86 C108 101(8) . . ? C87 C86 C108 138(8) . . ? C84 C86 C108 134(8) . . ? C105 C86 C108 31(5) . . ? C85 C86 C108 90(6) . . ? C106 C86 C89 122(10) . . ? C107 C86 C89 156(10) . . ? C88 C86 C89 13(5) . . ? C87 C86 C89 27(4) . . ? C84 C86 C89 113(8) . . ? C105 C86 C89 141(9) . . ? C85 C86 C89 156(7) . . ? C108 C86 C89 112(5) . . ? C106 C86 C94 61(8) . . ? C107 C86 C94 97(9) . . ? C88 C86 C94 51(6) . . ? C87 C86 C94 89(6) . . ? C84 C86 C94 172(7) . . ? C105 C86 C94 79(7) . . ? C85 C86 C94 141(7) . . ? C108 C86 C94 51(3) . . ? C89 C86 C94 62(4) . . ? C106 C86 C83 157(10) . . ? C107 C86 C83 120(10) . . ? C88 C86 C83 92(8) . . ? C87 C86 C83 54(6) . . ? C84 C86 C83 33(5) . . ? C105 C86 C83 138(7) . . ? C85 C86 C83 77(5) . . ? C108 C86 C83 167(6) . . ? C89 C86 C83 81(5) . . ? C94 C86 C83 143(5) . . ? C106 C86 C93 91(9) . . ? C107 C86 C93 128(10) . . ? C88 C86 C93 20(6) . . ? C87 C86 C93 58(5) . . ? C84 C86 C93 144(8) . . ? C105 C86 C93 110(7) . . ? C85 C86 C93 171(7) . . ? C108 C86 C93 81(4) . . ? C89 C86 C93 32(3) . . ? C94 C86 C93 31.0(19) . . ? C83 C86 C93 112(5) . . ? C88 C87 C89 52(8) . . ? C88 C87 C86 70(9) . . ? C89 C87 C86 121(8) . . ? C88 C87 C82 160(10) . . ? C89 C87 C82 109(8) . . ? C86 C87 C82 130(8) . . ? C88 C87 C80 122(10) . . ? C89 C87 C80 71(6) . . ? C86 C87 C80 168(8) . . ? C82 C87 C80 38(3) . . ? C88 C87 C84 123(10) . . ? C89 C87 C84 173(7) . . ? C86 C87 C84 56(6) . . ? C82 C87 C84 75(5) . . ? C80 C87 C84 113(5) . . ? C88 C87 C81 132(10) . . ? C89 C87 C81 89(6) . . ? C86 C87 C81 146(7) . . ? C82 C87 C81 30(3) . . ? C80 C87 C81 27(3) . . ? C84 C87 C81 93(5) . . ? C88 C87 C83 160(10) . . ? C89 C87 C83 140(7) . . ? C86 C87 C83 98(7) . . ? C82 C87 C83 34(2) . . ? C80 C87 C83 70(3) . . ? C84 C87 C83 43(3) . . ? C81 C87 C83 52(4) . . ? C88 C87 C90 55(10) . . ? C89 C87 C90 4(5) . . ? C86 C87 C90 124(7) . . ? C82 C87 C90 106(5) . . ? C80 C87 C90 68(4) . . ? C84 C87 C90 173(4) . . ? C81 C87 C90 85(4) . . ? C83 C87 C90 137(5) . . ? C88 C87 C106 57(10) . . ? C89 C87 C106 107(6) . . ? C86 C87 C106 15(5) . . ? C82 C87 C106 143(6) . . ? C80 C87 C106 172(4) . . ? C84 C87 C106 70(6) . . ? C81 C87 C106 160(5) . . ? C83 C87 C106 113(6) . . ? C90 C87 C106 110(5) . . ? C88 C87 C93 25(10) . . ? C89 C87 C93 27(4) . . ? C86 C87 C93 94(6) . . ? C82 C87 C93 136(6) . . ? C80 C87 C93 98(5) . . ? C84 C87 C93 149(6) . . ? C81 C87 C93 113(5) . . ? C83 C87 C93 164(4) . . ? C90 C87 C93 30(2) . . ? C106 C87 C93 80(4) . . ? C88 C87 C107 74(10) . . ? C89 C87 C107 124(6) . . ? C86 C87 C107 7(4) . . ? C82 C87 C107 126(5) . . ? C80 C87 C107 162(4) . . ? C84 C87 C107 53(4) . . ? C81 C87 C107 146(5) . . ? C83 C87 C107 96(4) . . ? C90 C87 C107 127(4) . . ? C106 C87 C107 17(3) . . ? C93 C87 C107 97(4) . . ? C89 C88 C87 78(10) . . ? C89 C88 C86 148(10) . . ? C87 C88 C86 71(10) . . ? C89 C88 C93 64(9) . . ? C87 C88 C93 142(10) . . ? C86 C88 C93 144(10) . . ? C89 C88 C92 58(9) . . ? C87 C88 C92 135(10) . . ? C86 C88 C92 154(9) . . ? C93 C88 C92 14(4) . . ? C89 C88 C107 157(10) . . ? C87 C88 C107 85(10) . . ? C86 C88 C107 15(7) . . ? C93 C88 C107 129(7) . . ? C92 C88 C107 140(6) . . ? C89 C88 C80 38(7) . . ? C87 C88 C80 41(9) . . ? C86 C88 C80 112(8) . . ? C93 C88 C80 102(6) . . ? C92 C88 C80 94(5) . . ? C107 C88 C80 126(5) . . ? C89 C88 C108 152(9) . . ? C87 C88 C108 119(10) . . ? C86 C88 C108 49(6) . . ? C93 C88 C108 95(6) . . ? C92 C88 C108 106(5) . . ? C107 C88 C108 35(4) . . ? C80 C88 C108 157(5) . . ? C89 C88 C84 119(10) . . ? C87 C88 C84 41(10) . . ? C86 C88 C84 33(6) . . ? C93 C88 C84 177(8) . . ? C92 C88 C84 167(5) . . ? C107 C88 C84 48(4) . . ? C80 C88 C84 81(4) . . ? C108 C88 C84 82(5) . . ? C89 C88 C82 65(8) . . ? C87 C88 C82 14(9) . . ? C86 C88 C82 85(7) . . ? C93 C88 C82 129(7) . . ? C92 C88 C82 121(6) . . ? C107 C88 C82 99(5) . . ? C80 C88 C82 27.5(19) . . ? C108 C88 C82 133(5) . . ? C84 C88 C82 54(3) . . ? C89 C88 C91 49(9) . . ? C87 C88 C91 127(10) . . ? C86 C88 C91 160(8) . . ? C93 C88 C91 16(4) . . ? C92 C88 C91 13(3) . . ? C107 C88 C91 145(5) . . ? C80 C88 C91 86(4) . . ? C108 C88 C91 110(4) . . ? C84 C88 C91 167(6) . . ? C82 C88 C91 114(5) . . ? C89 C88 C105 170(8) . . ? C87 C88 C105 101(10) . . ? C86 C88 C105 30(8) . . ? C93 C88 C105 115(6) . . ? C92 C88 C105 124(6) . . ? C107 C88 C105 17(4) . . ? C80 C88 C105 142(6) . . ? C108 C88 C105 21(4) . . ? C84 C88 C105 62(6) . . ? C82 C88 C105 115(6) . . ? C91 C88 C105 131(5) . . ? C88 C89 C87 50(8) . . ? C88 C89 C90 135(10) . . ? C87 C89 C90 173(9) . . ? C88 C89 C93 84(9) . . ? C87 C89 C93 134(8) . . ? C90 C89 C93 52(5) . . ? C88 C89 C92 99(10) . . ? C87 C89 C92 148(8) . . ? C90 C89 C92 37(5) . . ? C93 C89 C92 21(5) . . ? C88 C89 C80 126(10) . . ? C87 C89 C80 76(6) . . ? C90 C89 C80 97(7) . . ? C93 C89 C80 150(7) . . ? C92 C89 C80 131(6) . . ? C88 C89 C86 19(8) . . ? C87 C89 C86 32(5) . . ? C90 C89 C86 154(7) . . ? C93 C89 C86 102(6) . . ? C92 C89 C86 118(6) . . ? C80 C89 C86 109(5) . . ? C88 C89 C91 115(10) . . ? C87 C89 C91 165(7) . . ? C90 C89 C91 21(4) . . ? C93 C89 C91 31(4) . . ? C92 C89 C91 19(4) . . ? C80 C89 C91 119(5) . . ? C86 C89 C91 133(5) . . ? C88 C89 C94 51(8) . . ? C87 C89 C94 100(6) . . ? C90 C89 C94 86(5) . . ? C93 C89 C94 34(3) . . ? C92 C89 C94 53(4) . . ? C80 C89 C94 175(4) . . ? C86 C89 C94 68(4) . . ? C91 C89 C94 65(3) . . ? C88 C89 C81 110(10) . . ? C87 C89 C81 65(6) . . ? C90 C89 C81 108(6) . . ? C93 C89 C81 154(6) . . ? C92 C89 C81 133(5) . . ? C80 C89 C81 23(3) . . ? C86 C89 C81 96(5) . . ? C91 C89 C81 128(5) . . ? C94 C89 C81 158(4) . . ? C88 C89 C82 96(10) . . ? C87 C89 C82 46(5) . . ? C90 C89 C82 128(7) . . ? C93 C89 C82 180(6) . . ? C92 C89 C82 159(5) . . ? C80 C89 C82 30(2) . . ? C86 C89 C82 79(5) . . ? C91 C89 C82 149(5) . . ? C94 C89 C82 146(4) . . ? C81 C89 C82 26(2) . . ? C88 C89 C106 12(6) . . ? C87 C89 C106 52(6) . . ? C90 C89 C106 135(6) . . ? C93 C89 C106 83(5) . . ? C92 C89 C106 101(6) . . ? C80 C89 C106 127(5) . . ? C86 C89 C106 19(4) . . ? C91 C89 C106 114(4) . . ? C94 C89 C106 49(4) . . ? C81 C89 C106 116(5) . . ? C82 C89 C106 97(5) . . ? C89 C90 C92 107(10) . . ? C89 C90 C91 140(8) . . ? C92 C90 C91 38(6) . . ? C89 C90 C87 3(4) . . ? C92 C90 C87 110(9) . . ? C91 C90 C87 143(6) . . ? C89 C90 C80 54(5) . . ? C92 C90 C80 154(9) . . ? C91 C90 C80 166(7) . . ? C87 C90 C80 51(3) . . ? C89 C90 C94 68(5) . . ? C92 C90 C94 45(7) . . ? C91 C90 C94 72(5) . . ? C87 C90 C94 71(3) . . ? C80 C90 C94 121(4) . . ? C89 C90 C95 103(5) . . ? C92 C90 C95 22(5) . . ? C91 C90 C95 38(4) . . ? C87 C90 C95 106(3) . . ? C80 C90 C95 156(4) . . ? C94 C90 C95 35.0(19) . . ? C89 C90 C86 17(5) . . ? C92 C90 C86 91(9) . . ? C91 C90 C86 123(5) . . ? C87 C90 C86 20(2) . . ? C80 C90 C86 71(4) . . ? C94 C90 C86 51(3) . . ? C95 C90 C86 86(3) . . ? C92 C91 C93 30(9) . . ? C92 C91 C90 61(9) . . ? C93 C91 C90 55(4) . . ? C92 C91 C95 66(10) . . ? C93 C91 C95 62(5) . . ? C90 C91 C95 118(6) . . ? C92 C91 C89 48(10) . . ? C93 C91 C89 37(4) . . ? C90 C91 C89 19(4) . . ? C95 C91 C89 99(4) . . ? C92 C91 C104 68(10) . . ? C93 C91 C104 73(6) . . ? C90 C91 C104 127(6) . . ? C95 C91 C104 17(3) . . ? C89 C91 C104 109(4) . . ? C92 C91 C94 39(10) . . ? C93 C91 C94 23(4) . . ? C90 C91 C94 78(5) . . ? C95 C91 C94 39(2) . . ? C89 C91 C94 59(3) . . ? C104 C91 C94 52(3) . . ? C92 C91 C97 83(10) . . ? C93 C91 C97 79(6) . . ? C90 C91 C97 134(6) . . ? C95 C91 C97 18(3) . . ? C89 C91 C97 115(4) . . ? C104 C91 C97 20(3) . . ? C94 C91 C97 56(3) . . ? C92 C91 C88 35(10) . . ? C93 C91 C88 20(4) . . ? C90 C91 C88 35(4) . . ? C95 C91 C88 83(3) . . ? C89 C91 C88 17(2) . . ? C104 C91 C88 93(4) . . ? C94 C91 C88 43(2) . . ? C97 C91 C88 99(4) . . ? C92 C91 C96 62(10) . . ? C93 C91 C96 59(5) . . ? C90 C91 C96 114(5) . . ? C95 C91 C96 4(3) . . ? C89 C91 C96 96(3) . . ? C104 C91 C96 18(3) . . ? C94 C91 C96 37(2) . . ? C97 C91 C96 21(3) . . ? C88 C91 C96 79(3) . . ? C91 C92 C90 81(10) . . ? C91 C92 C95 88(10) . . ? C90 C92 C95 144(8) . . ? C91 C92 C89 113(10) . . ? C90 C92 C89 36(6) . . ? C95 C92 C89 126(7) . . ? C91 C92 C94 126(10) . . ? C90 C92 C94 110(10) . . ? C95 C92 C94 51(4) . . ? C89 C92 C94 78(5) . . ? C91 C92 C88 132(10) . . ? C90 C92 C88 60(8) . . ? C95 C92 C88 108(7) . . ? C89 C92 C88 23(3) . . ? C94 C92 C88 57(4) . . ? C91 C92 C104 92(10) . . ? C90 C92 C104 163(8) . . ? C95 C92 C104 19(3) . . ? C89 C92 C104 140(7) . . ? C94 C92 C104 62(4) . . ? C88 C92 C104 118(6) . . ? C91 C92 C96 102(10) . . ? C90 C92 C96 146(9) . . ? C95 C92 C96 14(3) . . ? C89 C92 C96 119(6) . . ? C94 C92 C96 41(3) . . ? C88 C92 C96 98(5) . . ? C104 C92 C96 21(3) . . ? C91 C92 C97 80(10) . . ? C90 C92 C97 144(8) . . ? C95 C92 C97 10(4) . . ? C89 C92 C97 134(6) . . ? C94 C92 C97 61(4) . . ? C88 C92 C97 117(6) . . ? C104 C92 C97 19(4) . . ? C96 C92 C97 23(3) . . ? C91 C92 C87 125(10) . . ? C90 C92 C87 48(7) . . ? C95 C92 C87 119(6) . . ? C89 C92 C87 12(3) . . ? C94 C92 C87 69(4) . . ? C88 C92 C87 12(3) . . ? C104 C92 C87 130(6) . . ? C96 C92 C87 110(5) . . ? C97 C92 C87 128(5) . . ? C91 C93 C89 112(7) . . ? C91 C93 C88 144(8) . . ? C89 C93 C88 32(4) . . ? C91 C93 C95 76(5) . . ? C89 C93 C95 171(7) . . ? C88 C93 C95 140(7) . . ? C91 C93 C104 75(6) . . ? C89 C93 C104 167(5) . . ? C88 C93 C104 139(6) . . ? C95 C93 C104 14(3) . . ? C91 C93 C87 132(6) . . ? C89 C93 C87 19(4) . . ? C88 C93 C87 13(4) . . ? C95 C93 C87 152(6) . . ? C104 C93 C87 151(5) . . ? C91 C93 C96 95(6) . . ? C89 C93 C96 153(7) . . ? C88 C93 C96 121(6) . . ? C95 C93 C96 19(3) . . ? C104 C93 C96 23(3) . . ? C87 C93 C96 133(5) . . ? C91 C93 C97 74(6) . . ? C89 C93 C97 170(6) . . ? C88 C93 C97 142(7) . . ? C95 C93 C97 6(4) . . ? C104 C93 C97 19(4) . . ? C87 C93 C97 154(5) . . ? C96 C93 C97 23(4) . . ? C91 C93 C86 159(7) . . ? C89 C93 C86 47(4) . . ? C88 C93 C86 16(5) . . ? C95 C93 C86 125(5) . . ? C104 C93 C86 126(5) . . ? C87 C93 C86 28(2) . . ? C96 C93 C86 106(4) . . ? C97 C93 C86 127(5) . . ? C91 C93 C98 113(6) . . ? C89 C93 C98 135(6) . . ? C88 C93 C98 104(6) . . ? C95 C93 C98 37(3) . . ? C104 C93 C98 42(3) . . ? C87 C93 C98 116(4) . . ? C96 C93 C98 19(2) . . ? C97 C93 C98 39(4) . . ? C86 C93 C98 88(3) . . ? C91 C93 C108 161(6) . . ? C89 C93 C108 85(5) . . ? C88 C93 C108 54(5) . . ? C95 C93 C108 86(5) . . ? C104 C93 C108 90(5) . . ? C87 C93 C108 66(4) . . ? C96 C93 C108 68(4) . . ? C97 C93 C108 88(5) . . ? C86 C93 C108 39(3) . . ? C98 C93 C108 50(3) . . ? C95 C94 C98 70(5) . . ? C95 C94 C92 57(4) . . ? C98 C94 C92 125(5) . . ? C95 C94 C101 115(6) . . ? C98 C94 C101 45(5) . . ? C92 C94 C101 167(6) . . ? C95 C94 C104 18(4) . . ? C98 C94 C104 62(4) . . ? C92 C94 C104 64(4) . . ? C101 C94 C104 105(6) . . ? C95 C94 C106 178(5) . . ? C98 C94 C106 111(6) . . ? C92 C94 C106 123(6) . . ? C101 C94 C106 66(5) . . ? C104 C94 C106 164(5) . . ? C95 C94 C99 83(4) . . ? C98 C94 C99 18(3) . . ? C92 C94 C99 134(5) . . ? C101 C94 C99 34(4) . . ? C104 C94 C99 71(4) . . ? C106 C94 C99 98(5) . . ? C95 C94 C89 104(5) . . ? C98 C94 C89 172(5) . . ? C92 C94 C89 49(4) . . ? C101 C94 C89 142(6) . . ? C104 C94 C89 113(5) . . ? C106 C94 C89 75(4) . . ? C99 C94 C89 170(4) . . ? C95 C94 C97 18(4) . . ? C98 C94 C97 52(5) . . ? C92 C94 C97 75(5) . . ? C101 C94 C97 97(6) . . ? C104 C94 C97 23(4) . . ? C106 C94 C97 162(6) . . ? C99 C94 C97 67(5) . . ? C89 C94 C97 121(5) . . ? C95 C94 C86 153(6) . . ? C98 C94 C86 137(5) . . ? C92 C94 C86 97(5) . . ? C101 C94 C86 92(5) . . ? C104 C94 C86 156(5) . . ? C106 C94 C86 26(4) . . ? C99 C94 C86 123(4) . . ? C89 C94 C86 50(3) . . ? C97 C94 C86 170(5) . . ? C95 C94 C91 48(4) . . ? C98 C94 C91 117(5) . . ? C92 C94 C91 15(3) . . ? C101 C94 C91 162(6) . . ? C104 C94 C91 60(4) . . ? C106 C94 C91 131(5) . . ? C99 C94 C91 131(4) . . ? C89 C94 C91 56(3) . . ? C97 C94 C91 65(4) . . ? C86 C94 C91 105(4) . . ? C95 C94 C90 77(4) . . ? C98 C94 C90 147(5) . . ? C92 C94 C90 25(4) . . ? C101 C94 C90 168(6) . . ? C104 C94 C90 88(5) . . ? C106 C94 C90 102(5) . . ? C99 C94 C90 159(5) . . ? C89 C94 C90 26.2(17) . . ? C97 C94 C90 95(5) . . ? C86 C94 C90 76(4) . . ? C91 C94 C90 29(2) . . ? C104 C95 C97 60(9) . . ? C104 C95 C96 63(8) . . ? C97 C95 C96 60(8) . . ? C104 C95 C94 123(10) . . ? C97 C95 C94 133(10) . . ? C96 C95 C94 79(7) . . ? C104 C95 C93 133(10) . . ? C97 C95 C93 165(10) . . ? C96 C95 C93 129(8) . . ? C94 C95 C93 51(3) . . ? C104 C95 C92 115(10) . . ? C97 C95 C92 154(10) . . ? C96 C95 C92 143(8) . . ? C94 C95 C92 72(5) . . ? C93 C95 C92 24(4) . . ? C104 C95 C91 117(10) . . ? C97 C95 C91 130(10) . . ? C96 C95 C91 169(7) . . ? C94 C95 C91 92(5) . . ? C93 C95 C91 41(4) . . ? C92 C95 C91 26(4) . . ? C104 C95 C98 84(10) . . ? C97 C95 C98 73(10) . . ? C96 C95 C98 21(7) . . ? C94 C95 C98 62(4) . . ? C93 C95 C98 113(4) . . ? C92 C95 C98 133(6) . . ? C91 C95 C98 154(5) . . ? C104 C95 C99 78(10) . . ? C97 C95 C99 79(9) . . ? C96 C95 C99 20(6) . . ? C94 C95 C99 59(4) . . ? C93 C95 C99 110(5) . . ? C92 C95 C99 127(6) . . ? C91 C95 C99 151(5) . . ? C98 C95 C99 11(3) . . ? C104 C95 C100 65(10) . . ? C97 C95 C100 62(9) . . ? C96 C95 C100 2(7) . . ? C94 C95 C100 77(4) . . ? C93 C95 C100 128(4) . . ? C92 C95 C100 142(5) . . ? C91 C95 C100 168(4) . . ? C98 C95 C100 19(3) . . ? C99 C95 C100 18(3) . . ? C104 C95 C90 130(10) . . ? C97 C95 C90 153(10) . . ? C96 C95 C90 146(7) . . ? C94 C95 C90 68(4) . . ? C93 C95 C90 17(4) . . ? C92 C95 C90 14(4) . . ? C91 C95 C90 25(3) . . ? C98 C95 C90 129(4) . . ? C99 C95 C90 126(4) . . ? C100 C95 C90 144(4) . . ? C104 C95 C101 101(10) . . ? C97 C95 C101 98(10) . . ? C96 C95 C101 44(6) . . ? C94 C95 C101 36(4) . . ? C93 C95 C101 88(4) . . ? C92 C95 C101 108(5) . . ? C91 C95 C101 129(5) . . ? C98 C95 C101 25(3) . . ? C99 C95 C101 24(3) . . ? C100 C95 C101 42(3) . . ? C90 C95 C101 104(4) . . ? C104 C96 C95 45(7) . . ? C104 C96 C97 55(10) . . ? C95 C96 C97 60(10) . . ? C104 C96 C98 171(10) . . ? C95 C96 C98 138(10) . . ? C97 C96 C98 134(10) . . ? C104 C96 C99 151(10) . . ? C95 C96 C99 147(10) . . ? C97 C96 C99 148(10) . . ? C98 C96 C99 20(6) . . ? C104 C96 C100 138(10) . . ? C95 C96 C100 177(10) . . ? C97 C96 C100 123(10) . . ? C98 C96 C100 39(6) . . ? C99 C96 C100 29(5) . . ? C104 C96 C101 148(10) . . ? C95 C96 C101 118(8) . . ? C97 C96 C101 150(10) . . ? C98 C96 C101 26(6) . . ? C99 C96 C101 30(5) . . ? C100 C96 C101 59(6) . . ? C104 C96 C93 67(9) . . ? C95 C96 C93 32(5) . . ? C97 C96 C93 90(10) . . ? C98 C96 C93 112(8) . . ? C99 C96 C93 116(6) . . ? C100 C96 C93 145(7) . . ? C101 C96 C93 88(4) . . ? C104 C96 C92 52(9) . . ? C95 C96 C92 23(5) . . ? C97 C96 C92 82(10) . . ? C98 C96 C92 127(8) . . ? C99 C96 C92 128(6) . . ? C100 C96 C92 155(6) . . ? C101 C96 C92 102(4) . . ? C93 C96 C92 15(3) . . ? C104 C96 C91 46(9) . . ? C95 C96 C91 7(5) . . ? C97 C96 C91 66(10) . . ? C98 C96 C91 136(8) . . ? C99 C96 C91 142(6) . . ? C100 C96 C91 171(6) . . ? C101 C96 C91 114(4) . . ? C93 C96 C91 26(3) . . ? C92 C96 C91 16(3) . . ? C104 C97 C95 46(7) . . ? C104 C97 C96 59(9) . . ? C95 C97 C96 60(8) . . ? C104 C97 C98 82(10) . . ? C95 C97 C98 76(9) . . ? C96 C97 C98 23(9) . . ? C104 C97 C100 84(10) . . ? C95 C97 C100 95(9) . . ? C96 C97 C100 35(9) . . ? C98 C97 C100 26(3) . . ? C104 C97 C94 60(10) . . ? C95 C97 C94 28(7) . . ? C96 C97 C94 38(8) . . ? C98 C97 C94 49(4) . . ? C100 C97 C94 71(4) . . ? C104 C97 C99 77(10) . . ? C95 C97 C99 78(8) . . ? C96 C97 C99 20(10) . . ? C98 C97 C99 9(3) . . ? C100 C97 C99 19(3) . . ? C94 C97 C99 53(4) . . ? C104 C97 C91 59(10) . . ? C95 C97 C91 32(7) . . ? C96 C97 C91 92(10) . . ? C98 C97 C91 107(6) . . ? C100 C97 C91 128(6) . . ? C94 C97 C91 59(4) . . ? C99 C97 C91 110(5) . . ? C104 C97 C92 47(10) . . ? C95 C97 C92 16(7) . . ? C96 C97 C92 75(10) . . ? C98 C97 C92 92(5) . . ? C100 C97 C92 111(5) . . ? C94 C97 C92 44(4) . . ? C99 C97 C92 94(5) . . ? C91 C97 C92 17(3) . . ? C104 C97 C93 55(10) . . ? C95 C97 C93 9(7) . . ? C96 C97 C93 67(9) . . ? C98 C97 C93 80(5) . . ? C100 C97 C93 102(5) . . ? C94 C97 C93 31(2) . . ? C99 C97 C93 83(5) . . ? C91 C97 C93 27(2) . . ? C92 C97 C93 15(3) . . ? C100 C98 C96 102(10) . . ? C100 C98 C101 108(10) . . ? C96 C98 C101 135(9) . . ? C100 C98 C94 149(6) . . ? C96 C98 C94 66(7) . . ? C101 C98 C94 71(5) . . ? C100 C98 C97 101(9) . . ? C96 C98 C97 23(7) . . ? C101 C98 C97 149(8) . . ? C94 C98 C97 79(6) . . ? C100 C98 C95 123(9) . . ? C96 C98 C95 21(7) . . ? C101 C98 C95 120(6) . . ? C94 C98 C95 49(3) . . ? C97 C98 C95 31(4) . . ? C100 C98 C104 101(9) . . ? C96 C98 C104 4(6) . . ? C101 C98 C104 133(6) . . ? C94 C98 C104 66(4) . . ? C97 C98 C104 27(4) . . ? C95 C98 C104 22(3) . . ? C100 C98 C102 104(9) . . ? C96 C98 C102 137(7) . . ? C101 C98 C102 3(5) . . ? C94 C98 C102 74(4) . . ? C97 C98 C102 153(6) . . ? C95 C98 C102 123(4) . . ? C104 C98 C102 135(4) . . ? C100 C98 C108 128(10) . . ? C96 C98 C108 114(8) . . ? C101 C98 C108 23(5) . . ? C94 C98 C108 48(4) . . ? C97 C98 C108 127(6) . . ? C95 C98 C108 97(4) . . ? C104 C98 C108 113(5) . . ? C102 C98 C108 26(3) . . ? C100 C98 C103 91(9) . . ? C96 C98 C103 142(7) . . ? C101 C98 C103 16(6) . . ? C94 C98 C103 84(5) . . ? C97 C98 C103 163(6) . . ? C95 C98 C103 132(4) . . ? C104 C98 C103 139(5) . . ? C102 C98 C103 13(4) . . ? C108 C98 C103 38(5) . . ? C100 C98 C93 145(7) . . ? C96 C98 C93 49(6) . . ? C101 C98 C93 89(5) . . ? C94 C98 C93 18(3) . . ? C97 C98 C93 61(5) . . ? C95 C98 C93 31(2) . . ? C104 C98 C93 49(3) . . ? C102 C98 C93 92(3) . . ? C108 C98 C93 66(4) . . ? C103 C98 C93 102(4) . . ? C100 C99 C101 162(10) . . ? C100 C99 C96 77(10) . . ? C101 C99 C96 109(10) . . ? C100 C99 C102 157(10) . . ? C101 C99 C102 16(6) . . ? C96 C99 C102 124(8) . . ? C100 C99 C103 144(10) . . ? C101 C99 C103 33(6) . . ? C96 C99 C103 139(9) . . ? C102 C99 C103 16(4) . . ? C100 C99 C94 127(10) . . ? C101 C99 C94 61(7) . . ? C96 C99 C94 50(4) . . ? C102 C99 C94 74(5) . . ? C103 C99 C94 88(6) . . ? C100 C99 C104 76(10) . . ? C101 C99 C104 113(8) . . ? C96 C99 C104 11(5) . . ? C102 C99 C104 126(5) . . ? C103 C99 C104 139(6) . . ? C94 C99 C104 52(3) . . ? C100 C99 C108 171(10) . . ? C101 C99 C108 15(6) . . ? C96 C99 C108 98(6) . . ? C102 C99 C108 26(3) . . ? C103 C99 C108 41(5) . . ? C94 C99 C108 48(4) . . ? C104 C99 C108 100(5) . . ? C100 C99 C95 90(10) . . ? C101 C99 C95 97(8) . . ? C96 C99 C95 13(4) . . ? C102 C99 C95 111(5) . . ? C103 C99 C95 126(7) . . ? C94 C99 C95 38(2) . . ? C104 C99 C95 18(2) . . ? C108 C99 C95 85(4) . . ? C100 C99 C97 68(10) . . ? C101 C99 C97 115(9) . . ? C96 C99 C97 13(5) . . ? C102 C99 C97 131(7) . . ? C103 C99 C97 147(8) . . ? C94 C99 C97 60(4) . . ? C104 C99 C97 21(3) . . ? C108 C99 C97 106(6) . . ? C95 C99 C97 23(3) . . ? C99 C100 C98 43(8) . . ? C99 C100 C96 74(10) . . ? C98 C100 C96 39(6) . . ? C99 C100 C101 11(8) . . ? C98 C100 C101 43(7) . . ? C96 C100 C101 78(5) . . ? C99 C100 C97 93(10) . . ? C98 C100 C97 53(8) . . ? C96 C100 C97 22(4) . . ? C101 C100 C97 96(5) . . ? C99 C100 C104 85(10) . . ? C98 C100 C104 54(8) . . ? C96 C100 C104 16(5) . . ? C101 C100 C104 90(4) . . ? C97 C100 C104 22(4) . . ? C99 C100 C95 72(10) . . ? C98 C100 C95 38(7) . . ? C96 C100 C95 1(4) . . ? C101 C100 C95 76(4) . . ? C97 C100 C95 23(3) . . ? C104 C100 C95 17(2) . . ? C99 C100 C102 16(9) . . ? C98 C100 C102 55(7) . . ? C96 C100 C102 89(5) . . ? C101 C100 C102 12(3) . . ? C97 C100 C102 107(5) . . ? C104 C100 C102 101(4) . . ? C95 C100 C102 88(3) . . ? C99 C100 C103 26(10) . . ? C98 C100 C103 67(8) . . ? C96 C100 C103 100(5) . . ? C101 C100 C103 24(4) . . ? C97 C100 C103 119(5) . . ? C104 C100 C103 110(4) . . ? C95 C100 C103 98(4) . . ? C102 C100 C103 12(3) . . ? C102 C101 C99 141(10) . . ? C102 C101 C103 26(9) . . ? C99 C101 C103 116(10) . . ? C102 C101 C108 55(9) . . ? C99 C101 C108 152(10) . . ? C103 C101 C108 79(10) . . ? C102 C101 C98 171(10) . . ? C99 C101 C98 30(6) . . ? C103 C101 C98 145(10) . . ? C108 C101 C98 133(10) . . ? C102 C101 C94 123(10) . . ? C99 C101 C94 86(9) . . ? C103 C101 C94 140(10) . . ? C108 C101 C94 70(6) . . ? C98 C101 C94 64(5) . . ? C102 C101 C100 142(10) . . ? C99 C101 C100 7(5) . . ? C103 C101 C100 116(10) . . ? C108 C101 C100 158(9) . . ? C98 C101 C100 29(5) . . ? C94 C101 C100 90(6) . . ? C102 C101 C105 40(8) . . ? C99 C101 C105 151(7) . . ? C103 C101 C105 61(9) . . ? C108 C101 C105 19(6) . . ? C98 C101 C105 147(7) . . ? C94 C101 C105 83(6) . . ? C100 C101 C105 158(4) . . ? C102 C101 C106 62(9) . . ? C99 C101 C106 143(8) . . ? C103 C101 C106 84(10) . . ? C108 C101 C106 10(6) . . ? C98 C101 C106 126(7) . . ? C94 C101 C106 61(4) . . ? C100 C101 C106 149(6) . . ? C105 C101 C106 23(4) . . ? C102 C101 C96 166(8) . . ? C99 C101 C96 41(7) . . ? C103 C101 C96 152(10) . . ? C108 C101 C96 116(7) . . ? C98 C101 C96 19(4) . . ? C94 C101 C96 47(3) . . ? C100 C101 C96 44(5) . . ? C105 C101 C96 128(6) . . ? C106 C101 C96 108(4) . . ? C102 C101 C107 54(8) . . ? C99 C101 C107 150(8) . . ? C103 C101 C107 76(10) . . ? C108 C101 C107 5(4) . . ? C98 C101 C107 134(7) . . ? C94 C101 C107 70(5) . . ? C100 C101 C107 156(5) . . ? C105 C101 C107 15(3) . . ? C106 C101 C107 9(3) . . ? C96 C101 C107 117(5) . . ? C102 C101 C95 152(9) . . ? C99 C101 C95 59(7) . . ? C103 C101 C95 158(8) . . ? C108 C101 C95 98(7) . . ? C98 C101 C95 35(4) . . ? C94 C101 C95 29(3) . . ? C100 C101 C95 62(4) . . ? C105 C101 C95 112(5) . . ? C106 C101 C95 90(4) . . ? C96 C101 C95 18(2) . . ? C107 C101 C95 99(4) . . ? C101 C102 C108 82(8) . . ? C101 C102 C105 118(10) . . ? C108 C102 C105 39(6) . . ? C101 C102 C106 93(10) . . ? C108 C102 C106 13(6) . . ? C105 C102 C106 26(4) . . ? C101 C102 C99 22(8) . . ? C108 C102 C99 101(7) . . ? C105 C102 C99 131(6) . . ? C106 C102 C99 110(6) . . ? C101 C102 C98 5(8) . . ? C108 C102 C98 88(7) . . ? C105 C102 C98 122(6) . . ? C106 C102 C98 98(5) . . ? C99 C102 C98 17(3) . . ? C101 C102 C107 108(9) . . ? C108 C102 C107 26(6) . . ? C105 C102 C107 14(5) . . ? C106 C102 C107 15(3) . . ? C99 C102 C107 125(5) . . ? C98 C102 C107 113(5) . . ? C101 C102 C94 39(7) . . ? C108 C102 C94 45(5) . . ? C105 C102 C94 79(5) . . ? C106 C102 C94 54(4) . . ? C99 C102 C94 56(4) . . ? C98 C102 C94 44(2) . . ? C107 C102 C94 69(4) . . ? C101 C102 C100 27(8) . . ? C108 C102 C100 108(7) . . ? C105 C102 C100 138(5) . . ? C106 C102 C100 117(5) . . ? C99 C102 C100 7(4) . . ? C98 C102 C100 21(3) . . ? C107 C102 C100 131(5) . . ? C94 C102 C100 62(3) . . ? C101 C102 C86 90(8) . . ? C108 C102 C86 14(5) . . ? C105 C102 C86 28(5) . . ? C106 C102 C86 5(3) . . ? C99 C102 C86 106(4) . . ? C98 C102 C86 95(3) . . ? C107 C102 C86 19(3) . . ? C94 C102 C86 51(2) . . ? C100 C102 C86 113(3) . . ? C101 C103 C108 53(7) . . ? C101 C103 C105 84(9) . . ? C108 C103 C105 31(5) . . ? C101 C103 C99 31(8) . . ? C108 C103 C99 82(7) . . ? C105 C103 C99 110(7) . . ? C101 C103 C106 65(8) . . ? C108 C103 C106 13(4) . . ? C105 C103 C106 19(5) . . ? C99 C103 C106 92(6) . . ? C101 C103 C98 18(8) . . ? C108 C103 C98 70(6) . . ? C105 C103 C98 100(6) . . ? C99 C103 C98 13(4) . . ? C106 C103 C98 81(5) . . ? C101 C103 C107 77(9) . . ? C108 C103 C107 25(5) . . ? C105 C103 C107 7(4) . . ? C99 C103 C107 105(6) . . ? C106 C103 C107 13(3) . . ? C98 C103 C107 94(5) . . ? C101 C103 C100 40(9) . . ? C108 C103 C100 92(7) . . ? C105 C103 C100 120(7) . . ? C99 C103 C100 10(4) . . ? C106 C103 C100 101(5) . . ? C98 C103 C100 22(3) . . ? C107 C103 C100 115(5) . . ? C101 C103 C94 24(6) . . ? C108 C103 C94 36(4) . . ? C105 C103 C94 63(5) . . ? C99 C103 C94 47(4) . . ? C106 C103 C94 45(4) . . ? C98 C103 C94 37(2) . . ? C107 C103 C94 58(3) . . ? C100 C103 C94 57(3) . . ? C95 C104 C97 74(10) . . ? C95 C104 C96 72(8) . . ? C97 C104 C96 66(10) . . ? C95 C104 C98 74(10) . . ? C97 C104 C98 71(10) . . ? C96 C104 C98 5(7) . . ? C95 C104 C94 39(8) . . ? C97 C104 C94 98(10) . . ? C96 C104 C94 54(8) . . ? C98 C104 C94 53(3) . . ? C95 C104 C92 45(9) . . ? C97 C104 C92 114(10) . . ? C96 C104 C92 107(10) . . ? C98 C104 C92 107(5) . . ? C94 C104 C92 54(4) . . ? C95 C104 C93 32(9) . . ? C97 C104 C93 106(10) . . ? C96 C104 C93 89(9) . . ? C98 C104 C93 89(4) . . ? C94 C104 C93 37(3) . . ? C92 C104 C93 18(3) . . ? C95 C104 C91 45(10) . . ? C97 C104 C91 100(10) . . ? C96 C104 C91 116(10) . . ? C98 C104 C91 117(5) . . ? C94 C104 C91 68(4) . . ? C92 C104 C91 20(3) . . ? C93 C104 C91 32(3) . . ? C95 C104 C100 98(10) . . ? C97 C104 C100 74(10) . . ? C96 C104 C100 27(8) . . ? C98 C104 C100 25(2) . . ? C94 C104 C100 75(4) . . ? C92 C104 C100 129(6) . . ? C93 C104 C100 112(5) . . ? C91 C104 C100 142(5) . . ? C95 C104 C99 84(10) . . ? C97 C104 C99 82(10) . . ? C96 C104 C99 18(7) . . ? C98 C104 C99 14(3) . . ? C94 C104 C99 56(4) . . ? C92 C104 C99 110(6) . . ? C93 C104 C99 94(5) . . ? C91 C104 C99 124(5) . . ? C100 C104 C99 19(3) . . ? C106 C105 C107 45(10) . . ? C106 C105 C108 57(10) . . ? C107 C105 C108 98(10) . . ? C106 C105 C102 101(10) . . ? C107 C105 C102 141(10) . . ? C108 C105 C102 44(10) . . ? C106 C105 C86 27(10) . . ? C107 C105 C86 29(8) . . ? C108 C105 C86 84(10) . . ? C102 C105 C86 127(8) . . ? C106 C105 C85 83(10) . . ? C107 C105 C85 38(10) . . ? C108 C105 C85 136(10) . . ? C102 C105 C85 165(6) . . ? C86 C105 C85 61(7) . . ? C106 C105 C103 116(10) . . ? C107 C105 C103 158(10) . . ? C108 C105 C103 60(10) . . ? C102 C105 C103 16(5) . . ? C86 C105 C103 139(10) . . ? C85 C105 C103 160(8) . . ? C106 C105 C101 81(10) . . ? C107 C105 C101 124(10) . . ? C108 C105 C101 26(10) . . ? C102 C105 C101 22(3) . . ? C86 C105 C101 105(7) . . ? C85 C105 C101 162(7) . . ? C103 C105 C101 35(5) . . ? C106 C105 C94 40(10) . . ? C107 C105 C94 85(10) . . ? C108 C105 C94 30(9) . . ? C102 C105 C94 66(5) . . ? C86 C105 C94 61(5) . . ? C85 C105 C94 122(6) . . ? C103 C105 C94 78(7) . . ? C101 C105 C94 44(3) . . ? C106 C105 C84 62(10) . . ? C107 C105 C84 25(10) . . ? C108 C105 C84 119(10) . . ? C102 C105 C84 163(7) . . ? C86 C105 C84 37(5) . . ? C85 C105 C84 26(4) . . ? C103 C105 C84 172(6) . . ? C101 C105 C84 142(6) . . ? C94 C105 C84 98(4) . . ? C106 C105 C88 17(7) . . ? C107 C105 C88 48(10) . . ? C108 C105 C88 66(10) . . ? C102 C105 C88 107(6) . . ? C86 C105 C88 21(4) . . ? C85 C105 C88 81(6) . . ? C103 C105 C88 119(8) . . ? C101 C105 C88 85(5) . . ? C94 C105 C88 41(3) . . ? C84 C105 C88 57(4) . . ? C106 C105 C87 23(10) . . ? C107 C105 C87 34(10) . . ? C108 C105 C87 79(10) . . ? C102 C105 C87 122(6) . . ? C86 C105 C87 5(4) . . ? C85 C105 C87 66(5) . . ? C103 C105 C87 135(7) . . ? C101 C105 C87 100(5) . . ? C94 C105 C87 56(3) . . ? C84 C105 C87 41(3) . . ? C88 C105 C87 16(2) . . ? C105 C106 C86 131(10) . . ? C105 C106 C85 71(10) . . ? C86 C106 C85 68(9) . . ? C105 C106 C102 53(10) . . ? C86 C106 C102 166(9) . . ? C85 C106 C102 122(5) . . ? C105 C106 C94 125(10) . . ? C86 C106 C94 93(9) . . ? C85 C106 C94 161(7) . . ? C102 C106 C94 77(6) . . ? C105 C106 C101 76(10) . . ? C86 C106 C101 145(10) . . ? C85 C106 C101 146(6) . . ? C102 C106 C101 24(3) . . ? C94 C106 C101 52(4) . . ? C105 C106 C87 148(10) . . ? C86 C106 C87 17(7) . . ? C85 C106 C87 84(7) . . ? C102 C106 C87 154(7) . . ? C94 C106 C87 77(4) . . ? C101 C106 C87 130(6) . . ? C105 C106 C84 100(10) . . ? C86 C106 C84 35(8) . . ? C85 C106 C84 33(3) . . ? C102 C106 C84 152(6) . . ? C94 C106 C84 128(6) . . ? C101 C106 C84 171(4) . . ? C87 C106 C84 51(5) . . ? C105 C106 C103 45(10) . . ? C86 C106 C103 161(7) . . ? C85 C106 C103 115(6) . . ? C102 C106 C103 9(4) . . ? C94 C106 C103 82(7) . . ? C101 C106 C103 31(5) . . ? C87 C106 C103 156(6) . . ? C84 C106 C103 144(6) . . ? C105 C106 C89 161(10) . . ? C86 C106 C89 39(7) . . ? C85 C106 C89 106(6) . . ? C102 C106 C89 132(6) . . ? C94 C106 C89 56(3) . . ? C101 C106 C89 108(5) . . ? C87 C106 C89 21.7(18) . . ? C84 C106 C89 73(5) . . ? C103 C106 C89 137(7) . . ? C105 C107 C86 127(10) . . ? C105 C107 C108 44(9) . . ? C86 C107 C108 99(10) . . ? C105 C107 C84 144(10) . . ? C86 C107 C84 59(8) . . ? C108 C107 C84 157(10) . . ? C105 C107 C88 115(10) . . ? C86 C107 C88 17(7) . . ? C108 C107 C88 83(9) . . ? C84 C107 C88 76(5) . . ? C105 C107 C87 134(10) . . ? C86 C107 C87 8(5) . . ? C108 C107 C87 103(9) . . ? C84 C107 C87 56(4) . . ? C88 C107 C87 21(3) . . ? C105 C107 C102 25(10) . . ? C86 C107 C102 117(10) . . ? C108 C107 C102 20(5) . . ? C84 C107 C102 165(4) . . ? C88 C107 C102 101(5) . . ? C87 C107 C102 122(5) . . ? C105 C107 C103 15(10) . . ? C86 C107 C103 122(9) . . ? C108 C107 C103 29(6) . . ? C84 C107 C103 158(5) . . ? C88 C107 C103 107(5) . . ? C87 C107 C103 128(5) . . ? C102 C107 C103 10(3) . . ? C105 C107 C101 40(10) . . ? C86 C107 C101 99(9) . . ? C108 C107 C101 5(4) . . ? C84 C107 C101 156(6) . . ? C88 C107 C101 83(5) . . ? C87 C107 C101 104(5) . . ? C102 C107 C101 18(2) . . ? C103 C107 C101 26(3) . . ? C105 C107 C89 120(10) . . ? C86 C107 C89 15(6) . . ? C108 C107 C89 86(8) . . ? C84 C107 C89 73(5) . . ? C88 C107 C89 6(2) . . ? C87 C107 C89 17(2) . . ? C102 C107 C89 105(4) . . ? C103 C107 C89 112(4) . . ? C101 C107 C89 87(4) . . ? C105 C108 C102 97(10) . . ? C105 C108 C101 135(10) . . ? C102 C108 C101 42(7) . . ? C105 C108 C107 38(10) . . ? C102 C108 C107 134(10) . . ? C101 C108 C107 170(7) . . ? C105 C108 C103 89(10) . . ? C102 C108 C103 10(6) . . ? C101 C108 C103 48(9) . . ? C107 C108 C103 126(9) . . ? C105 C108 C86 66(10) . . ? C102 C108 C86 159(7) . . ? C101 C108 C86 145(8) . . ? C107 C108 C86 34(7) . . ? C103 C108 C86 148(7) . . ? C105 C108 C99 136(10) . . ? C102 C108 C99 52(7) . . ? C101 C108 C99 13(5) . . ? C107 C108 C99 161(5) . . ? C103 C108 C99 57(7) . . ? C86 C108 C99 132(5) . . ? C105 C108 C88 93(10) . . ? C102 C108 C88 154(7) . . ? C101 C108 C88 118(7) . . ? C107 C108 C88 63(8) . . ? C103 C108 C88 150(6) . . ? C86 C108 C88 29(3) . . ? C99 C108 C88 105(4) . . ? C105 C108 C98 151(10) . . ? C102 C108 C98 66(7) . . ? C101 C108 C98 24(6) . . ? C107 C108 C98 157(10) . . ? C103 C108 C98 72(8) . . ? C86 C108 C98 123(5) . . ? C99 C108 C98 16(2) . . ? C88 C108 C98 94(4) . . ? C105 C108 C87 82(10) . . ? C102 C108 C87 165(5) . . ? C101 C108 C87 132(8) . . ? C107 C108 C87 49(8) . . ? C103 C108 C87 157(5) . . ? C86 C108 C87 16(3) . . ? C99 C108 C87 120(4) . . ? C88 C108 C87 14(3) . . ? C98 C108 C87 108(4) . . ? C105 C108 C93 122(10) . . ? C102 C108 C93 129(7) . . ? C101 C108 C93 88(7) . . ? C107 C108 C93 94(9) . . ? C103 C108 C93 131(7) . . ? C86 C108 C93 60(4) . . ? C99 C108 C93 76(3) . . ? C88 C108 C93 31(3) . . ? C98 C108 C93 64(3) . . ? C87 C108 C93 45(3) . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 27.15 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 0.634 _refine_diff_density_min -0.404 _refine_diff_density_rms 0.070