# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Colin Raston' _publ_contact_author_email COLIN.RASTON@UWA.EDU.AU _publ_section_title ; Carborane inclusion chemistry for the uncommon calix[7,9]arenes ; loop_ _publ_author_name 'Colin Raston' 'Thomas E Clark' 'Mohamed Makha' 'Alexandre N Sobolev' # Attachment 'Complex_1-3.CIF' data_Complex1 _database_code_depnum_ccdc_archive 'CCDC 685279' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C99 H126 O9), 7(C2 H12 B10), 2(C6 H12), 5(H2 O)' _chemical_formula_sum 'C224 H370 B70 O23' _chemical_formula_weight 4187.90 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/m' _symmetry_space_group_name_Hall '-P 2yb' _symmetry_Int_Tables_number 11 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 12.2461(9) _cell_length_b 30.9771(9) _cell_length_c 19.4645(8) _cell_angle_alpha 90.0 _cell_angle_beta 95.833(5) _cell_angle_gamma 90.0 _cell_volume 7345.6(7) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4892 _cell_measurement_theta_min 2.69 _cell_measurement_theta_max 64.99 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 0.947 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2248 _exptl_absorpt_coefficient_mu 0.412 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9370 _exptl_absorpt_correction_T_max 0.9877 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini-R Ultra, Ruby CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4738 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47574 _diffrn_reflns_av_R_equivalents 0.0845 _diffrn_reflns_av_sigmaI/netI 0.1064 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.69 _diffrn_reflns_theta_max 65.00 _reflns_number_total 12710 _reflns_number_gt 5071 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+25.0000P] 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 12710 _refine_ls_number_parameters 710 _refine_ls_number_restraints 161 _refine_ls_R_factor_all 0.2129 _refine_ls_R_factor_gt 0.1337 _refine_ls_wR_factor_ref 0.3837 _refine_ls_wR_factor_gt 0.3489 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4260(6) 0.2500 -0.1811(3) 0.0627(18) Uani 1 2 d S . . H1 H 0.4694 0.2286 -0.1822 0.094 Uiso 0.50 1 d P A 1 C11 C 0.3529(9) 0.2500 -0.2402(6) 0.064(3) Uani 1 2 d S . . C12 C 0.3153(6) 0.2105(2) -0.2688(4) 0.066(2) Uani 1 1 d . . . C13 C 0.2426(6) 0.2118(3) -0.3293(4) 0.070(2) Uani 1 1 d . . . H13 H 0.2167 0.1852 -0.3491 0.084 Uiso 1 1 calc R . . C14 C 0.2063(9) 0.2500 -0.3618(6) 0.074(3) Uani 1 2 d SD . . C10 C 0.1237(8) 0.2500 -0.4256(6) 0.092(4) Uani 1 2 d SD . . C17 C 0.0057(7) 0.2500 -0.4046(10) 0.159(6) Uiso 0.50 2 d SPD B 1 H171 H -0.0465(13) 0.2500 -0.4449(14) 0.238 Uiso 0.50 2 d SPD C 1 H172 H -0.0045(17) 0.2263(8) -0.3742(16) 0.238 Uiso 0.25 1 d PD D 1 C18 C 0.1390(12) 0.2096(2) -0.4698(5) 0.159(6) Uiso 0.50 1 d PD B 1 H181 H 0.0796 0.2081 -0.5075 0.238 Uiso 0.50 1 calc PRD B 1 H182 H 0.1375 0.1838 -0.4410 0.238 Uiso 0.50 1 calc PRD B 1 H183 H 0.2097 0.2113 -0.4892 0.238 Uiso 0.50 1 calc PR B 1 C17' C 0.1834(16) 0.2500 -0.4915(5) 0.159(6) Uiso 0.50 2 d SPD B 2 H17A H 0.131(2) 0.2500 -0.5319(7) 0.238 Uiso 0.50 2 d SPD E 2 H17B H 0.234(2) 0.2262(8) -0.4909(12) 0.238 Uiso 0.25 1 d PD F 2 C18' C 0.0501(7) 0.2097(2) -0.4265(8) 0.159(6) Uiso 0.50 1 d PD B 2 H18A H -0.0172 0.2147 -0.4571 0.238 Uiso 0.50 1 calc PR B 2 H18B H 0.0313 0.2038 -0.3796 0.238 Uiso 0.50 1 calc PR B 2 H18C H 0.0894 0.1849 -0.4432 0.238 Uiso 0.50 1 calc PR B 2 C1 C 0.3474(7) 0.1672(2) -0.2354(4) 0.069(2) Uani 1 1 d . . . H11 H 0.3602 0.1714 -0.1848 0.083 Uiso 1 1 calc R . . H12 H 0.2847 0.1471 -0.2444 0.083 Uiso 1 1 calc R . . O2 O 0.5645(4) 0.18192(13) -0.1709(2) 0.0603(13) Uani 1 1 d . . . H2 H 0.6161 0.1728 -0.1420 0.090 Uiso 0.50 1 d P G 1 H2' H 0.5180 0.2023 -0.1763 0.090 Uiso 0.50 1 d P H 2 C21 C 0.5514(7) 0.15388(19) -0.2277(4) 0.0573(19) Uani 1 1 d . . . C22 C 0.6426(7) 0.13470(19) -0.2494(3) 0.0578(19) Uani 1 1 d . . . C23 C 0.6284(8) 0.1061(2) -0.3047(4) 0.068(2) Uani 1 1 d . . . H23 H 0.6914 0.0924 -0.3194 0.082 Uiso 1 1 calc R . . C24 C 0.5293(9) 0.0968(2) -0.3386(4) 0.071(2) Uani 1 1 d . I . C25 C 0.4379(8) 0.1172(2) -0.3158(4) 0.069(2) Uani 1 1 d . . . H25 H 0.3673 0.1115 -0.3390 0.083 Uiso 1 1 calc R . . C26 C 0.4474(7) 0.1462(2) -0.2594(4) 0.0617(19) Uani 1 1 d . . . C20 C 0.5194(6) 0.06502(19) -0.3988(3) 0.078(3) Uani 1 1 d D . . C27 C 0.6338(7) 0.0536(4) -0.4206(7) 0.072(4) Uiso 0.50 1 d PD I 1 H271 H 0.6790 0.0410 -0.3812 0.108 Uiso 0.50 1 calc PR I 1 H272 H 0.6692 0.0798 -0.4357 0.108 Uiso 0.50 1 calc PR I 1 H273 H 0.6257 0.0327 -0.4586 0.108 Uiso 0.50 1 calc PR I 1 C28 C 0.4686(9) 0.0220(3) -0.3789(6) 0.052(3) Uiso 0.50 1 d PD I 1 H281 H 0.3931 0.0269 -0.3683 0.078 Uiso 0.50 1 calc PR I 1 H282 H 0.5119 0.0100 -0.3382 0.078 Uiso 0.50 1 calc PR I 1 H283 H 0.4686 0.0016 -0.4174 0.078 Uiso 0.50 1 calc PR I 1 C29 C 0.4543(9) 0.0837(4) -0.4637(5) 0.060(4) Uiso 0.50 1 d PD I 1 H291 H 0.3778 0.0883 -0.4548 0.090 Uiso 0.50 1 calc PR I 1 H292 H 0.4569 0.0635 -0.5022 0.090 Uiso 0.50 1 calc PR I 1 H293 H 0.4868 0.1113 -0.4756 0.090 Uiso 0.50 1 calc PR I 1 C27' C 0.3945(7) 0.0592(6) -0.4169(10) 0.127(8) Uiso 0.50 1 d PD I 2 H27A H 0.3615 0.0489 -0.3761 0.190 Uiso 0.50 1 calc PR I 2 H27B H 0.3811 0.0381 -0.4543 0.190 Uiso 0.50 1 calc PR I 2 H27C H 0.3616 0.0870 -0.4317 0.190 Uiso 0.50 1 calc PR I 2 C28' C 0.5653(14) 0.0803(5) -0.4652(6) 0.114(7) Uiso 0.50 1 d PD I 2 H28A H 0.6455 0.0780 -0.4597 0.171 Uiso 0.50 1 calc PR I 2 H28B H 0.5441 0.1105 -0.4744 0.171 Uiso 0.50 1 calc PR I 2 H28C H 0.5356 0.0623 -0.5041 0.171 Uiso 0.50 1 calc PR I 2 C29' C 0.5640(12) 0.0198(3) -0.3790(7) 0.076(4) Uiso 0.50 1 d PD I 2 H29A H 0.6441 0.0211 -0.3700 0.114 Uiso 0.50 1 calc PR I 2 H29B H 0.5435 -0.0003 -0.4170 0.114 Uiso 0.50 1 calc PR I 2 H29C H 0.5327 0.0099 -0.3374 0.114 Uiso 0.50 1 calc PR I 2 C2 C 0.7570(6) 0.1423(2) -0.2141(3) 0.0583(19) Uani 1 1 d . . . H21 H 0.7608 0.1716 -0.1937 0.070 Uiso 1 1 calc R . . H22 H 0.8105 0.1410 -0.2490 0.070 Uiso 1 1 calc R . . O3 O 0.7209(4) 0.15434(12) -0.0712(2) 0.0559(12) Uani 1 1 d . . . H3 H 0.6945 0.1510 -0.0328 0.084 Uiso 0.50 1 d P J 1 H3' H 0.6722 0.1619 -0.1032 0.084 Uiso 0.50 1 d P K 2 C31 C 0.7702(6) 0.11612(19) -0.0893(3) 0.0513(17) Uani 1 1 d . . . C32 C 0.8020(6) 0.08575(19) -0.0384(3) 0.0496(16) Uani 1 1 d . . . C33 C 0.8472(5) 0.04722(19) -0.0590(3) 0.0493(16) Uani 1 1 d . . . H33 H 0.8691 0.0262 -0.0248 0.059 Uiso 1 1 calc R . . C34 C 0.8619(6) 0.0381(2) -0.1278(4) 0.0536(17) Uani 1 1 d . . . C35 C 0.8348(6) 0.0702(2) -0.1752(4) 0.0548(17) Uani 1 1 d . . . H35 H 0.8481 0.0655 -0.2219 0.066 Uiso 1 1 calc R . . C36 C 0.7888(6) 0.10926(19) -0.1577(3) 0.0511(16) Uani 1 1 d . . . C30 C 0.9136(6) -0.0042(2) -0.1489(4) 0.0591(18) Uani 1 1 d . . . C37 C 0.8911(8) -0.0412(2) -0.0993(5) 0.100(3) Uani 1 1 d . . . H371 H 0.9209 -0.0336 -0.0522 0.150 Uiso 1 1 calc R . . H372 H 0.9263 -0.0677 -0.1136 0.150 Uiso 1 1 calc R . . H373 H 0.8118 -0.0458 -0.1006 0.150 Uiso 1 1 calc R . . C38 C 0.8718(10) -0.0165(3) -0.2230(5) 0.127(5) Uani 1 1 d . . . H381 H 0.8865 0.0071 -0.2543 0.190 Uiso 1 1 calc R . . H382 H 0.7926 -0.0219 -0.2260 0.190 Uiso 1 1 calc R . . H383 H 0.9095 -0.0427 -0.2363 0.190 Uiso 1 1 calc R . . C39 C 1.0365(6) 0.0018(3) -0.1439(4) 0.074(2) Uani 1 1 d . . . H391 H 1.0637 0.0100 -0.0966 0.111 Uiso 1 1 calc R . . H392 H 1.0544 0.0246 -0.1759 0.111 Uiso 1 1 calc R . . H393 H 1.0712 -0.0252 -0.1561 0.111 Uiso 1 1 calc R . . C3 C 0.7921(5) 0.09378(19) 0.0379(3) 0.0499(16) Uani 1 1 d . . . H31 H 0.8520 0.0781 0.0654 0.060 Uiso 1 1 calc R . . H32 H 0.8028 0.1250 0.0474 0.060 Uiso 1 1 calc R . . O4 O 0.6083(4) 0.15051(12) 0.0402(2) 0.0548(12) Uani 1 1 d . . . H4 H 0.5850 0.1684 0.0684 0.082 Uiso 0.50 1 d P L 1 H4' H 0.6464 0.1502 0.0061 0.082 Uiso 0.50 1 d P M 2 C41 C 0.5976(6) 0.10884(17) 0.0643(3) 0.0466(16) Uani 1 1 d . . . C42 C 0.5012(6) 0.09688(18) 0.0897(3) 0.0490(16) Uani 1 1 d . . . C43 C 0.4909(6) 0.05433(18) 0.1139(3) 0.0459(15) Uani 1 1 d . . . H43 H 0.4252 0.0462 0.1326 0.055 Uiso 1 1 calc R . . C44 C 0.5737(6) 0.02398(18) 0.1112(3) 0.0469(15) Uani 1 1 d . . . C45 C 0.6702(6) 0.03784(19) 0.0849(3) 0.0490(16) Uani 1 1 d . . . H45 H 0.7284 0.0178 0.0824 0.059 Uiso 1 1 calc R . . C46 C 0.6838(5) 0.08009(18) 0.0624(3) 0.0457(15) Uani 1 1 d . . . C40 C 0.5622(6) -0.02330(18) 0.1346(3) 0.0498(16) Uani 1 1 d . . . C47 C 0.4543(6) -0.0311(2) 0.1640(4) 0.0613(19) Uani 1 1 d . . . H471 H 0.4486 -0.0117 0.2033 0.092 Uiso 1 1 calc R . . H472 H 0.4508 -0.0611 0.1793 0.092 Uiso 1 1 calc R . . H473 H 0.3935 -0.0254 0.1284 0.092 Uiso 1 1 calc R . . C48 C 0.5667(7) -0.05257(19) 0.0712(4) 0.070(2) Uani 1 1 d . . . H481 H 0.5628 -0.0829 0.0853 0.105 Uiso 1 1 calc R . . H482 H 0.6357 -0.0476 0.0509 0.105 Uiso 1 1 calc R . . H483 H 0.5047 -0.0460 0.0370 0.105 Uiso 1 1 calc R . . C49 C 0.6562(6) -0.0350(2) 0.1891(3) 0.0593(19) Uani 1 1 d . . . H491 H 0.6534 -0.0164 0.2296 0.089 Uiso 1 1 calc R . . H492 H 0.7265 -0.0309 0.1699 0.089 Uiso 1 1 calc R . . H493 H 0.6492 -0.0653 0.2026 0.089 Uiso 1 1 calc R . . C4 C 0.4047(6) 0.12787(19) 0.0924(3) 0.0508(16) Uani 1 1 d . . . H41 H 0.4060 0.1495 0.0550 0.061 Uiso 1 1 calc R . . H42 H 0.3352 0.1115 0.0844 0.061 Uiso 1 1 calc R . . O5 O 0.5225(4) 0.20711(12) 0.1219(2) 0.0534(12) Uani 1 1 d . . . H5 H 0.5256 0.2343 0.1267 0.080 Uiso 0.50 1 d P N 1 H5' H 0.5466 0.1871 0.0976 0.080 Uiso 0.50 1 d P O 2 C51 C 0.4680(5) 0.18930(17) 0.1739(3) 0.0445(15) Uani 1 1 d . . . C52 C 0.4748(5) 0.20930(17) 0.2379(3) 0.0435(15) Uani 1 1 d . . . C53 C 0.4197(5) 0.19080(18) 0.2904(3) 0.0445(15) Uani 1 1 d . . . H53 H 0.4242 0.2045 0.3343 0.053 Uiso 1 1 calc R . . C54 C 0.3586(5) 0.15301(18) 0.2803(3) 0.0448(15) Uani 1 1 d . . . C55 C 0.3543(5) 0.13419(18) 0.2150(3) 0.0476(16) Uani 1 1 d . . . H55 H 0.3126 0.1085 0.2066 0.057 Uiso 1 1 calc R . . C56 C 0.4082(5) 0.15115(18) 0.1615(3) 0.0458(15) Uani 1 1 d . . . C50 C 0.2954(6) 0.1329(2) 0.3358(4) 0.0536(17) Uani 1 1 d . . . C57 C 0.3205(7) 0.1564(2) 0.4051(4) 0.071(2) Uani 1 1 d . . . H571 H 0.2920 0.1859 0.4010 0.106 Uiso 1 1 calc R . . H572 H 0.4001 0.1572 0.4174 0.106 Uiso 1 1 calc R . . H573 H 0.2855 0.1410 0.4410 0.106 Uiso 1 1 calc R . . C58 C 0.1731(6) 0.1358(3) 0.3129(4) 0.076(2) Uani 1 1 d . . . H581 H 0.1515 0.1662 0.3078 0.115 Uiso 1 1 calc R . . H582 H 0.1319 0.1221 0.3476 0.115 Uiso 1 1 calc R . . H583 H 0.1571 0.1210 0.2685 0.115 Uiso 1 1 calc R . . C59 C 0.3331(7) 0.0856(2) 0.3475(4) 0.065(2) Uani 1 1 d . . . H591 H 0.3171 0.0693 0.3046 0.098 Uiso 1 1 calc R . . H592 H 0.2939 0.0727 0.3838 0.098 Uiso 1 1 calc R . . H593 H 0.4122 0.0850 0.3616 0.098 Uiso 1 1 calc R . . C5 C 0.5420(8) 0.2500 0.2526(5) 0.046(2) Uani 1 2 d S . . H51 H 0.6042 0.2500 0.2239 0.055 Uiso 1 2 calc SR . . H52 H 0.5728 0.2500 0.3017 0.055 Uiso 1 2 calc SR . . C1A C 0.7242(6) 0.0937(2) 0.2457(3) 0.0539(17) Uani 1 1 d . . . H1A H 0.6936 0.0824 0.1926 0.065 Uiso 1 1 calc R . . C2A C 0.6495(6) 0.12483(19) 0.2888(3) 0.0519(17) Uani 1 1 d . . . H2A H 0.5659 0.1354 0.2664 0.062 Uiso 1 1 calc R . . B3A B 0.6640(7) 0.0717(2) 0.3131(4) 0.057(2) Uani 1 1 d . . . H3A H 0.5972 0.0468 0.3083 0.068 Uiso 1 1 calc R . . B4A B 0.8000(7) 0.0590(2) 0.2979(5) 0.059(2) Uani 1 1 d . . . H4A H 0.8237 0.0255 0.2834 0.070 Uiso 1 1 calc R . . B5A B 0.8587(7) 0.1053(3) 0.2617(5) 0.062(2) Uani 1 1 d . . . H5A H 0.9207 0.1020 0.2235 0.074 Uiso 1 1 calc R . . B6A B 0.7596(7) 0.1473(2) 0.2541(5) 0.061(2) Uani 1 1 d . . . H6A H 0.7550 0.1714 0.2111 0.073 Uiso 1 1 calc R . . B7A B 0.6677(7) 0.1143(3) 0.3741(4) 0.060(2) Uani 1 1 d . . . H7A H 0.6029 0.1176 0.4104 0.072 Uiso 1 1 calc R . . B8A B 0.7672(7) 0.0729(3) 0.3819(4) 0.062(2) Uani 1 1 d . . . H8A H 0.7695 0.0483 0.4243 0.074 Uiso 1 1 calc R . . B9A B 0.8897(8) 0.0933(3) 0.3520(5) 0.063(2) Uani 1 1 d . . . H9A H 0.9731 0.0824 0.3742 0.075 Uiso 1 1 calc R . . B10A B 0.8632(7) 0.1479(3) 0.3243(5) 0.065(2) Uani 1 1 d . . . H10A H 0.9294 0.1730 0.3284 0.079 Uiso 1 1 calc R . . B11A B 0.7273(7) 0.1606(3) 0.3379(4) 0.060(2) Uani 1 1 d . . . H11A H 0.7017 0.1941 0.3503 0.072 Uiso 1 1 calc R . . B12A B 0.8079(7) 0.1276(3) 0.3988(5) 0.064(2) Uani 1 1 d . . . H12A H 0.8371 0.1393 0.4520 0.077 Uiso 1 1 calc R . . C1B C 0.5080(8) 0.2500 -0.3897(5) 0.063(3) Uiso 1 2 d SD . . H1B H 0.4358 0.2500 -0.3587 0.076 Uiso 1 2 calc SR P 1 C2B C 0.5856(11) 0.2069(4) -0.3939(9) 0.068(2) Uiso 0.50 1 d PD . 1 H2B H 0.5703 0.1763 -0.3656 0.082 Uiso 0.50 1 calc PR . 1 B3B B 0.4969(10) 0.2214(4) -0.4627(6) 0.115(4) Uiso 1 1 d D . . H3B H 0.4231 0.2018 -0.4817 0.138 Uiso 1 1 calc R Q 1 B5B B 0.5853(16) 0.2949(5) -0.3890(11) 0.068(2) Uiso 0.50 1 d PD . 2 H5B H 0.5705 0.3248 -0.3589 0.082 Uiso 0.50 1 calc PR . 2 B6B B 0.6364(11) 0.2500 -0.3466(6) 0.071(4) Uiso 1 2 d SD . . H6B H 0.6540 0.2500 -0.2890 0.086 Uiso 1 2 calc SR R 1 B7B B 0.6294(9) 0.2041(3) -0.4743(6) 0.105(4) Uiso 1 1 d D . . H7B H 0.6448 0.1734 -0.5020 0.127 Uiso 1 1 calc R . 1 B8B B 0.5734(15) 0.2500 -0.5174(8) 0.140(8) Uiso 1 2 d SD . . H8B H 0.5502 0.2500 -0.5746 0.168 Uiso 1 2 calc SR . . B11B B 0.7169(7) 0.2213(3) -0.4018(5) 0.076(3) Uiso 1 1 d D . . H11B H 0.7901 0.2019 -0.3810 0.091 Uiso 1 1 calc R S 1 B12B B 0.7128(11) 0.2500 -0.4813(7) 0.081(4) Uiso 1 2 d SD . . H12B H 0.7834 0.2500 -0.5137 0.097 Uiso 1 2 calc SR . . C1C C 0.1633(15) 0.2257(5) 0.1741(9) 0.112(3) Uiso 0.50 1 d PD . . H1C H 0.2300 0.2085 0.2069 0.134 Uiso 0.50 1 calc PR . . B3C B 0.1999(18) 0.2500 0.1022(13) 0.112(3) Uiso 0.50 2 d SPD . . H3C H 0.2838 0.2500 0.0840 0.134 Uiso 0.50 2 calc SPR . . B4C B 0.1158(16) 0.2041(5) 0.0964(10) 0.112(3) Uiso 0.50 1 d PD . . H4C H 0.1434 0.1728 0.0752 0.134 Uiso 0.50 1 calc PR . . B5C B 0.0349(16) 0.2042(5) 0.1650(9) 0.112(3) Uiso 0.50 1 d PD . . H5C H 0.0102 0.1731 0.1886 0.134 Uiso 0.50 1 calc PR . . B6C B 0.068(2) 0.2500 0.2171(12) 0.112(3) Uiso 0.50 2 d SPD . . H6C H 0.0646 0.2500 0.2744 0.134 Uiso 0.50 2 calc SPR . . B8C B 0.084(2) 0.2500 0.0437(12) 0.112(3) Uiso 0.50 2 d SPD . . H8C H 0.0909 0.2500 -0.0133 0.134 Uiso 0.50 2 calc SPR . . B9C B -0.0232(16) 0.2223(5) 0.0823(10) 0.112(3) Uiso 0.50 1 d PD . . H9C H -0.0886 0.2038 0.0504 0.134 Uiso 0.50 1 calc PR . . B10C B -0.051(2) 0.2500 0.1545(14) 0.112(3) Uiso 0.50 2 d SPD . . H10C H -0.1364 0.2500 0.1710 0.134 Uiso 0.50 2 calc SPR . . C61 C 0.9308(16) -0.0475(5) 0.4183(10) 0.144(4) Uiso 0.50 1 d PD T 1 H61A H 0.9610 -0.0247 0.3899 0.173 Uiso 0.50 1 calc PR T 1 H61B H 0.8939 -0.0339 0.4558 0.173 Uiso 0.50 1 calc PR T 1 C62 C 1.0181(16) -0.0789(7) 0.4461(7) 0.144(4) Uiso 0.50 1 d PD T 1 H62A H 0.9858 -0.1063 0.4609 0.173 Uiso 0.50 1 calc PR T 1 H62B H 1.0659 -0.0665 0.4853 0.173 Uiso 0.50 1 calc PR T 1 C63 C 1.0795(11) -0.0853(7) 0.3835(10) 0.144(4) Uiso 0.50 1 d PD T 1 H63A H 1.1517 -0.0992 0.3956 0.173 Uiso 0.50 1 calc PR T 1 H63B H 1.0899 -0.0578 0.3593 0.173 Uiso 0.50 1 calc PR T 1 C64 C 1.0007(17) -0.1149(5) 0.3415(10) 0.144(4) Uiso 0.50 1 d PD T 1 H64A H 1.0362 -0.1297 0.3046 0.173 Uiso 0.50 1 calc PR T 1 H64B H 0.9683 -0.1366 0.3708 0.173 Uiso 0.50 1 calc PR T 1 C65 C 0.9170(16) -0.0824(7) 0.3126(7) 0.144(4) Uiso 0.50 1 d PD T 1 H65A H 0.8702 -0.0938 0.2722 0.173 Uiso 0.50 1 calc PR T 1 H65B H 0.9515 -0.0549 0.3001 0.173 Uiso 0.50 1 calc PR T 1 C66 C 0.8544(11) -0.0773(7) 0.3749(10) 0.144(4) Uiso 0.50 1 d PD T 1 H66A H 0.8452 -0.1053 0.3983 0.173 Uiso 0.50 1 calc PR T 1 H66B H 0.7815 -0.0640 0.3627 0.173 Uiso 0.50 1 calc PR T 1 O1W O 0.136(3) 0.1147(13) -0.0613(19) 0.159(5) Uiso 0.25 1 d P U 1 O2W O 0.330(2) 0.2500 -0.0152(13) 0.159(5) Uiso 0.50 2 d SP . . O3W O 0.984(3) 0.2330(10) -0.2084(16) 0.159(5) Uiso 0.25 1 d P . . O4W O 0.858(3) -0.0460(12) 0.4925(19) 0.159(5) Uiso 0.25 1 d P V 2 O5W O 0.104(3) 0.1541(13) -0.1026(19) 0.159(5) Uiso 0.25 1 d P W 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 0.071(5) 0.052(4) 0.067(4) 0.000 0.016(4) 0.000 C11 0.059(7) 0.064(7) 0.070(7) 0.000 0.016(6) 0.000 C12 0.060(5) 0.066(5) 0.076(5) -0.001(4) 0.026(4) -0.014(4) C13 0.058(5) 0.080(5) 0.075(5) -0.004(4) 0.016(4) -0.016(4) C14 0.056(7) 0.098(9) 0.068(7) 0.000 0.015(6) 0.000 C10 0.044(7) 0.144(13) 0.089(9) 0.000 0.020(6) 0.000 C1 0.078(6) 0.060(5) 0.071(5) 0.006(4) 0.015(4) -0.026(4) O2 0.087(4) 0.039(2) 0.056(3) -0.008(2) 0.015(2) 0.002(2) C21 0.084(6) 0.029(3) 0.061(4) 0.003(3) 0.015(4) -0.009(4) C22 0.093(6) 0.028(3) 0.055(4) 0.006(3) 0.020(4) 0.002(4) C23 0.126(8) 0.029(3) 0.052(4) 0.002(3) 0.018(5) 0.009(4) C24 0.131(8) 0.027(3) 0.055(4) 0.004(3) 0.007(5) 0.002(4) C25 0.115(7) 0.032(3) 0.058(4) 0.009(3) 0.001(4) -0.021(4) C26 0.085(6) 0.033(3) 0.069(5) 0.005(3) 0.018(4) -0.012(4) C20 0.133(8) 0.041(4) 0.060(4) 0.002(3) 0.008(5) -0.005(5) C2 0.080(5) 0.038(3) 0.061(4) 0.002(3) 0.029(4) 0.003(4) O3 0.082(3) 0.029(2) 0.059(3) -0.0031(18) 0.021(2) 0.002(2) C31 0.062(5) 0.032(3) 0.063(4) -0.002(3) 0.022(3) -0.004(3) C32 0.054(4) 0.031(3) 0.065(4) 0.000(3) 0.013(3) -0.006(3) C33 0.057(4) 0.034(3) 0.058(4) -0.002(3) 0.014(3) -0.001(3) C34 0.049(4) 0.038(3) 0.075(5) -0.009(3) 0.011(3) -0.003(3) C35 0.060(5) 0.043(4) 0.064(4) -0.007(3) 0.022(3) -0.005(3) C36 0.063(5) 0.034(3) 0.059(4) 0.000(3) 0.021(3) -0.004(3) C30 0.064(5) 0.042(4) 0.073(5) -0.008(3) 0.014(4) 0.004(4) C37 0.122(8) 0.034(4) 0.156(9) -0.003(5) 0.071(7) 0.005(5) C38 0.176(11) 0.075(6) 0.114(8) -0.052(6) -0.057(7) 0.063(7) C39 0.067(5) 0.070(5) 0.088(6) -0.007(4) 0.017(4) 0.015(4) C3 0.057(4) 0.031(3) 0.063(4) -0.004(3) 0.013(3) 0.000(3) O4 0.084(3) 0.028(2) 0.056(3) 0.0000(18) 0.022(2) 0.000(2) C41 0.070(5) 0.024(3) 0.047(3) -0.002(2) 0.014(3) -0.003(3) C42 0.066(5) 0.029(3) 0.052(4) -0.008(3) 0.007(3) -0.002(3) C43 0.055(4) 0.033(3) 0.051(4) -0.004(3) 0.011(3) -0.006(3) C44 0.060(4) 0.034(3) 0.047(3) -0.006(3) 0.008(3) -0.002(3) C45 0.063(5) 0.034(3) 0.050(4) -0.004(3) 0.010(3) 0.001(3) C46 0.058(4) 0.033(3) 0.047(3) -0.004(3) 0.011(3) -0.003(3) C40 0.062(4) 0.031(3) 0.058(4) -0.001(3) 0.015(3) -0.005(3) C47 0.079(5) 0.034(3) 0.072(5) 0.007(3) 0.011(4) -0.004(4) C48 0.115(7) 0.028(3) 0.066(5) -0.007(3) 0.014(4) -0.006(4) C49 0.079(5) 0.036(3) 0.064(4) 0.006(3) 0.013(4) -0.001(4) C4 0.063(5) 0.035(3) 0.055(4) -0.003(3) 0.009(3) 0.003(3) O5 0.081(3) 0.026(2) 0.057(3) 0.0013(18) 0.026(2) 0.000(2) C51 0.053(4) 0.024(3) 0.058(4) 0.006(3) 0.011(3) 0.005(3) C52 0.052(4) 0.025(3) 0.054(4) 0.000(3) 0.008(3) 0.003(3) C53 0.049(4) 0.030(3) 0.056(4) -0.001(3) 0.013(3) 0.004(3) C54 0.043(4) 0.034(3) 0.060(4) -0.003(3) 0.015(3) 0.003(3) C55 0.051(4) 0.027(3) 0.066(4) -0.002(3) 0.012(3) -0.003(3) C56 0.049(4) 0.026(3) 0.063(4) -0.006(3) 0.009(3) 0.005(3) C50 0.054(4) 0.041(3) 0.069(4) -0.004(3) 0.022(3) -0.008(3) C57 0.096(6) 0.050(4) 0.070(5) -0.003(3) 0.030(4) -0.012(4) C58 0.056(5) 0.075(5) 0.101(6) 0.005(5) 0.023(4) -0.007(4) C59 0.081(6) 0.040(4) 0.077(5) 0.006(3) 0.017(4) -0.012(4) C5 0.060(6) 0.025(4) 0.054(5) 0.000 0.008(4) 0.000 C1A 0.064(5) 0.039(3) 0.060(4) -0.004(3) 0.015(3) -0.001(3) C2A 0.057(4) 0.038(3) 0.061(4) -0.002(3) 0.010(3) 0.007(3) B3A 0.062(5) 0.039(4) 0.070(5) 0.004(4) 0.013(4) 0.001(4) B4A 0.057(5) 0.036(4) 0.085(6) -0.003(4) 0.015(4) 0.004(4) B5A 0.058(5) 0.048(4) 0.084(6) -0.003(4) 0.030(5) 0.002(4) B6A 0.066(6) 0.041(4) 0.078(6) 0.007(4) 0.020(5) 0.004(4) B7A 0.065(6) 0.056(5) 0.062(5) -0.002(4) 0.018(4) 0.001(4) B8A 0.069(6) 0.049(5) 0.068(5) 0.009(4) 0.012(4) 0.000(4) B9A 0.057(5) 0.045(4) 0.086(6) -0.001(4) 0.007(5) 0.000(4) B10A 0.057(5) 0.038(4) 0.102(7) -0.008(4) 0.010(5) -0.001(4) B11A 0.063(6) 0.040(4) 0.076(6) -0.009(4) 0.004(4) 0.007(4) B12A 0.064(6) 0.053(5) 0.075(6) -0.008(4) 0.006(4) 0.005(4) _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 C11 1.385(12) . ? C11 C12 1.402(9) . ? C11 C12 1.402(9) 4_565 ? C12 C13 1.402(10) . ? C12 C1 1.526(10) . ? C13 C14 1.393(10) . ? C14 C13 1.393(10) 4_565 ? C14 C10 1.521(16) . ? C10 C18' 1.540(2) 4_565 ? C10 C18' 1.540(2) . ? C10 C17' 1.540(2) . ? C10 C18 1.540(2) . ? C10 C18 1.540(2) 4_565 ? C10 C17 1.541(2) . ? C1 C26 1.502(11) . ? O2 C21 1.402(8) . ? C21 C22 1.370(10) . ? C21 C26 1.379(10) . ? C22 C23 1.391(9) . ? C22 C2 1.515(10) . ? C23 C24 1.351(11) . ? C24 C25 1.396(11) . ? C24 C20 1.527(10) . ? C25 C26 1.413(10) . ? C20 C28 1.536(2) . ? C20 C28' 1.536(2) . ? C20 C29 1.537(2) . ? C20 C29' 1.537(2) . ? C20 C27' 1.544(2) . ? C20 C27 1.546(2) . ? C2 C36 1.523(9) . ? O3 C31 1.391(7) . ? C31 C36 1.388(9) . ? C31 C32 1.393(9) . ? C32 C33 1.392(8) . ? C32 C3 1.523(9) . ? C33 C34 1.399(9) . ? C34 C35 1.374(9) . ? C34 C30 1.527(9) . ? C35 C36 1.393(9) . ? C30 C39 1.510(10) . ? C30 C38 1.530(10) . ? C30 C37 1.542(10) . ? C3 C46 1.515(9) . ? O4 C41 1.384(7) . ? C41 C42 1.376(9) . ? C41 C46 1.384(9) . ? C42 C43 1.410(8) . ? C42 C4 1.528(9) . ? C43 C44 1.388(8) . ? C44 C45 1.402(9) . ? C44 C40 1.545(8) . ? C45 C46 1.396(8) . ? C40 C47 1.511(9) . ? C40 C49 1.528(9) . ? C40 C48 1.537(9) . ? C4 C56 1.523(8) . ? O5 C51 1.383(7) . ? C51 C52 1.387(8) . ? C51 C56 1.399(8) . ? C52 C53 1.403(8) . ? C52 C5 1.517(7) . ? C53 C54 1.392(8) . ? C54 C55 1.395(8) . ? C54 C50 1.524(9) . ? C55 C56 1.391(9) . ? C50 C58 1.522(10) . ? C50 C57 1.534(9) . ? C50 C59 1.546(9) . ? C5 C52 1.517(7) 4_565 ? C1A C2A 1.619(9) . ? C1A B5A 1.683(11) . ? C1A B4A 1.692(10) . ? C1A B3A 1.710(10) . ? C1A B6A 1.717(10) . ? C2A B7A 1.684(10) . ? C2A B11A 1.691(10) . ? C2A B6A 1.715(11) . ? C2A B3A 1.717(9) . ? B3A B8A 1.746(12) . ? B3A B4A 1.765(12) . ? B3A B7A 1.774(11) . ? B4A B8A 1.776(12) . ? B4A B5A 1.782(11) . ? B4A B9A 1.792(12) . ? B5A B6A 1.774(11) . ? B5A B10A 1.793(12) . ? B5A B9A 1.799(13) . ? B6A B11A 1.765(12) . ? B6A B10A 1.768(13) . ? B7A B8A 1.766(12) . ? B7A B12A 1.783(13) . ? B7A B11A 1.785(12) . ? B8A B9A 1.780(13) . ? B8A B12A 1.789(12) . ? B9A B12A 1.776(12) . ? B9A B10A 1.794(11) . ? B10A B11A 1.755(12) . ? B10A B12A 1.776(13) . ? B11A B12A 1.785(12) . ? C1B C2B 1.647(14) 4_565 ? C1B C2B 1.647(14) . ? C1B B3B 1.668(13) . ? C1B B3B 1.668(13) 4_565 ? C1B B5B 1.682(16) . ? C1B B5B 1.682(16) 4_565 ? C1B B6B 1.705(15) . ? C2B B11B 1.691(15) . ? C2B B3B 1.698(15) . ? C2B B6B 1.704(15) . ? C2B B7B 1.707(19) . ? B3B B8B 1.732(14) . ? B3B B7B 1.745(15) . ? B3B B3B 1.77(2) 4_565 ? B3B B5B 1.78(2) 4_565 ? B5B B6B 1.70(2) . ? B5B B11B 1.73(2) 4_565 ? B5B B3B 1.78(2) 4_565 ? B5B B7B 1.80(2) 4_565 ? B6B C2B 1.704(15) 4_565 ? B6B B5B 1.70(2) 4_565 ? B6B B11B 1.771(13) . ? B6B B11B 1.771(13) 4_565 ? B7B B8B 1.755(11) . ? B7B B12B 1.764(12) . ? B7B B11B 1.764(13) . ? B7B B5B 1.80(2) 4_565 ? B8B B3B 1.732(14) 4_565 ? B8B B7B 1.755(11) 4_565 ? B8B B12B 1.78(2) . ? B11B B5B 1.73(2) 4_565 ? B11B B11B 1.781(18) 4_565 ? B11B B12B 1.782(14) . ? B12B B7B 1.764(12) 4_565 ? B12B B11B 1.782(14) 4_565 ? C1C C1C 1.50(3) 4_565 ? C1C B6C 1.68(3) . ? C1C B3C 1.690(17) . ? C1C B5C 1.70(2) . ? C1C B4C 1.702(16) . ? B3C C1C 1.690(17) 4_565 ? B3C B8C 1.73(3) . ? B3C B4C 1.752(15) . ? B3C B4C 1.752(15) 4_565 ? B4C B5C 1.74(2) . ? B4C B8C 1.77(2) . ? B4C B9C 1.79(2) . ? B5C B6C 1.769(19) . ? B5C B10C 1.769(15) . ? B5C B9C 1.784(16) . ? B6C C1C 1.68(3) 4_565 ? B6C B5C 1.769(19) 4_565 ? B6C B10C 1.81(3) . ? B8C B4C 1.77(2) 4_565 ? B8C B9C 1.80(2) . ? B8C B9C 1.80(2) 4_565 ? B9C B10C 1.71(2) . ? B9C B9C 1.71(3) 4_565 ? B10C B9C 1.71(2) 4_565 ? B10C B5C 1.769(15) 4_565 ? C61 C62 1.507(5) . ? C61 C66 1.511(5) . ? C62 C63 1.508(5) . ? C63 C64 1.509(5) . ? C64 C65 1.505(5) . ? C65 C66 1.506(5) . ? O3W O3W 1.05(6) 4_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C11 C12 119.2(5) . . ? O1 C11 C12 119.2(5) . 4_565 ? C12 C11 C12 121.5(10) . 4_565 ? C11 C12 C13 117.6(8) . . ? C11 C12 C1 122.6(7) . . ? C13 C12 C1 119.8(7) . . ? C14 C13 C12 123.4(8) . . ? C13 C14 C13 116.3(10) . 4_565 ? C13 C14 C10 121.7(5) . . ? C13 C14 C10 121.7(5) 4_565 . ? C14 C10 C18' 110.4(7) . 4_565 ? C14 C10 C18' 110.4(7) . . ? C18' C10 C18' 108.5(7) 4_565 . ? C14 C10 C17' 110.4(7) . . ? C18' C10 C17' 108.5(7) 4_565 . ? C18' C10 C17' 108.5(7) . . ? C14 C10 C18 110.4(7) . . ? C18' C10 C18 139.2(14) 4_565 . ? C18' C10 C18 55.9(3) . . ? C17' C10 C18 55.9(3) . . ? C14 C10 C18 110.4(7) . 4_565 ? C18' C10 C18 55.9(3) 4_565 4_565 ? C18' C10 C18 139.2(14) . 4_565 ? C17' C10 C18 55.9(3) . 4_565 ? C18 C10 C18 108.6(7) . 4_565 ? C14 C10 C17 110.3(7) . . ? C18' C10 C17 55.9(3) 4_565 . ? C18' C10 C17 55.9(3) . . ? C17' C10 C17 139.3(14) . . ? C18 C10 C17 108.6(7) . . ? C18 C10 C17 108.6(7) 4_565 . ? C26 C1 C12 115.6(6) . . ? C22 C21 C26 122.1(7) . . ? C22 C21 O2 118.8(7) . . ? C26 C21 O2 119.1(7) . . ? C21 C22 C23 118.3(8) . . ? C21 C22 C2 122.5(6) . . ? C23 C22 C2 119.2(7) . . ? C24 C23 C22 123.2(8) . . ? C23 C24 C25 117.3(7) . . ? C23 C24 C20 120.6(8) . . ? C25 C24 C20 122.1(8) . . ? C24 C25 C26 121.9(8) . . ? C21 C26 C25 117.2(8) . . ? C21 C26 C1 122.0(7) . . ? C25 C26 C1 120.7(8) . . ? C24 C20 C28 111.6(7) . . ? C24 C20 C28' 116.0(9) . . ? C28 C20 C28' 132.2(10) . . ? C24 C20 C29 112.5(7) . . ? C28 C20 C29 110.2(5) . . ? C28' C20 C29 52.8(7) . . ? C24 C20 C29' 113.4(7) . . ? C28 C20 C29' 44.7(6) . . ? C28' C20 C29' 109.9(6) . . ? C29 C20 C29' 133.7(9) . . ? C24 C20 C27' 104.5(10) . . ? C28 C20 C27' 62.7(6) . . ? C28' C20 C27' 106.4(6) . . ? C29 C20 C27' 55.8(7) . . ? C29' C20 C27' 105.7(6) . . ? C24 C20 C27 110.8(8) . . ? C28 C20 C27 105.7(5) . . ? C28' C20 C27 54.6(6) . . ? C29 C20 C27 105.7(5) . . ? C29' C20 C27 63.3(6) . . ? C27' C20 C27 144.6(11) . . ? C22 C2 C36 112.3(6) . . ? C36 C31 O3 119.4(6) . . ? C36 C31 C32 121.2(6) . . ? O3 C31 C32 119.4(6) . . ? C33 C32 C31 117.7(6) . . ? C33 C32 C3 119.6(6) . . ? C31 C32 C3 122.7(6) . . ? C32 C33 C34 122.9(6) . . ? C35 C34 C33 116.8(6) . . ? C35 C34 C30 121.1(6) . . ? C33 C34 C30 121.9(6) . . ? C34 C35 C36 122.7(6) . . ? C31 C36 C35 118.6(6) . . ? C31 C36 C2 122.3(6) . . ? C35 C36 C2 119.2(6) . . ? C39 C30 C34 108.4(6) . . ? C39 C30 C38 109.1(7) . . ? C34 C30 C38 111.1(6) . . ? C39 C30 C37 107.0(7) . . ? C34 C30 C37 111.3(6) . . ? C38 C30 C37 109.9(7) . . ? C46 C3 C32 114.8(5) . . ? C42 C41 C46 121.4(5) . . ? C42 C41 O4 119.1(6) . . ? C46 C41 O4 119.5(6) . . ? C41 C42 C43 118.8(6) . . ? C41 C42 C4 122.6(5) . . ? C43 C42 C4 118.7(6) . . ? C44 C43 C42 122.0(6) . . ? C43 C44 C45 116.9(6) . . ? C43 C44 C40 122.8(6) . . ? C45 C44 C40 120.2(6) . . ? C46 C45 C44 122.2(6) . . ? C41 C46 C45 118.7(6) . . ? C41 C46 C3 121.5(5) . . ? C45 C46 C3 119.8(6) . . ? C47 C40 C49 109.0(6) . . ? C47 C40 C48 108.3(6) . . ? C49 C40 C48 109.3(6) . . ? C47 C40 C44 111.8(5) . . ? C49 C40 C44 110.2(5) . . ? C48 C40 C44 108.1(5) . . ? C56 C4 C42 112.1(5) . . ? O5 C51 C52 119.4(5) . . ? O5 C51 C56 119.6(5) . . ? C52 C51 C56 121.0(6) . . ? C51 C52 C53 118.9(5) . . ? C51 C52 C5 121.5(6) . . ? C53 C52 C5 119.6(6) . . ? C54 C53 C52 122.1(6) . . ? C53 C54 C55 116.8(6) . . ? C53 C54 C50 123.2(6) . . ? C55 C54 C50 120.1(5) . . ? C56 C55 C54 123.2(6) . . ? C55 C56 C51 118.0(6) . . ? C55 C56 C4 120.6(5) . . ? C51 C56 C4 121.3(6) . . ? C58 C50 C54 108.9(6) . . ? C58 C50 C57 109.5(6) . . ? C54 C50 C57 111.0(5) . . ? C58 C50 C59 111.6(6) . . ? C54 C50 C59 109.0(5) . . ? C57 C50 C59 106.8(6) . . ? C52 C5 C52 112.4(7) . 4_565 ? C2A C1A B5A 111.8(5) . . ? C2A C1A B4A 111.9(5) . . ? B5A C1A B4A 63.7(5) . . ? C2A C1A B3A 62.0(4) . . ? B5A C1A B3A 115.7(6) . . ? B4A C1A B3A 62.5(5) . . ? C2A C1A B6A 61.8(4) . . ? B5A C1A B6A 62.9(5) . . ? B4A C1A B6A 116.1(6) . . ? B3A C1A B6A 116.0(5) . . ? C1A C2A B7A 111.7(5) . . ? C1A C2A B11A 111.5(6) . . ? B7A C2A B11A 63.9(5) . . ? C1A C2A B6A 61.9(4) . . ? B7A C2A B6A 115.8(6) . . ? B11A C2A B6A 62.4(5) . . ? C1A C2A B3A 61.6(4) . . ? B7A C2A B3A 62.9(4) . . ? B11A C2A B3A 115.8(6) . . ? B6A C2A B3A 115.7(6) . . ? C1A B3A C2A 56.4(4) . . ? C1A B3A B8A 104.2(6) . . ? C2A B3A B8A 103.7(6) . . ? C1A B3A B4A 58.2(4) . . ? C2A B3A B4A 103.9(6) . . ? B8A B3A B4A 60.8(5) . . ? C1A B3A B7A 103.4(5) . . ? C2A B3A B7A 57.6(4) . . ? B8A B3A B7A 60.2(5) . . ? B4A B3A B7A 108.5(6) . . ? C1A B4A B3A 59.2(4) . . ? C1A B4A B8A 103.7(5) . . ? B3A B4A B8A 59.1(5) . . ? C1A B4A B5A 57.9(4) . . ? B3A B4A B5A 108.2(5) . . ? B8A B4A B5A 107.9(6) . . ? C1A B4A B9A 104.0(5) . . ? B3A B4A B9A 107.6(6) . . ? B8A B4A B9A 59.8(5) . . ? B5A B4A B9A 60.4(5) . . ? C1A B5A B6A 59.5(4) . . ? C1A B5A B4A 58.4(4) . . ? B6A B5A B4A 108.8(6) . . ? C1A B5A B10A 104.1(6) . . ? B6A B5A B10A 59.4(5) . . ? B4A B5A B10A 108.0(6) . . ? C1A B5A B9A 104.0(6) . . ? B6A B5A B9A 107.9(6) . . ? B4A B5A B9A 60.0(5) . . ? B10A B5A B9A 59.9(5) . . ? C2A B6A C1A 56.3(4) . . ? C2A B6A B11A 58.1(4) . . ? C1A B6A B11A 103.6(6) . . ? C2A B6A B10A 103.3(6) . . ? C1A B6A B10A 103.8(6) . . ? B11A B6A B10A 59.6(5) . . ? C2A B6A B5A 103.2(5) . . ? C1A B6A B5A 57.6(4) . . ? B11A B6A B5A 108.0(6) . . ? B10A B6A B5A 60.8(5) . . ? C2A B7A B8A 104.3(6) . . ? C2A B7A B3A 59.5(4) . . ? B8A B7A B3A 59.1(5) . . ? C2A B7A B12A 104.5(6) . . ? B8A B7A B12A 60.5(5) . . ? B3A B7A B12A 108.2(6) . . ? C2A B7A B11A 58.3(4) . . ? B8A B7A B11A 108.1(6) . . ? B3A B7A B11A 108.5(6) . . ? B12A B7A B11A 60.0(5) . . ? B3A B8A B7A 60.7(5) . . ? B3A B8A B4A 60.1(5) . . ? B7A B8A B4A 108.4(6) . . ? B3A B8A B9A 109.0(6) . . ? B7A B8A B9A 108.1(6) . . ? B4A B8A B9A 60.5(5) . . ? B3A B8A B12A 109.2(6) . . ? B7A B8A B12A 60.2(5) . . ? B4A B8A B12A 108.4(6) . . ? B9A B8A B12A 59.7(5) . . ? B12A B9A B8A 60.4(5) . . ? B12A B9A B4A 108.2(6) . . ? B8A B9A B4A 59.6(5) . . ? B12A B9A B10A 59.7(5) . . ? B8A B9A B10A 107.5(6) . . ? B4A B9A B10A 107.5(6) . . ? B12A B9A B5A 107.7(6) . . ? B8A B9A B5A 107.0(6) . . ? B4A B9A B5A 59.5(5) . . ? B10A B9A B5A 59.9(5) . . ? B11A B10A B6A 60.1(5) . . ? B11A B10A B12A 60.7(5) . . ? B6A B10A B12A 108.9(6) . . ? B11A B10A B5A 107.6(6) . . ? B6A B10A B5A 59.7(5) . . ? B12A B10A B5A 107.9(6) . . ? B11A B10A B9A 108.2(6) . . ? B6A B10A B9A 108.4(6) . . ? B12A B10A B9A 59.7(5) . . ? B5A B10A B9A 60.2(5) . . ? C2A B11A B10A 104.9(6) . . ? C2A B11A B6A 59.4(4) . . ? B10A B11A B6A 60.3(5) . . ? C2A B11A B12A 104.1(5) . . ? B10A B11A B12A 60.2(5) . . ? B6A B11A B12A 108.7(6) . . ? C2A B11A B7A 57.9(4) . . ? B10A B11A B7A 108.1(6) . . ? B6A B11A B7A 108.4(6) . . ? B12A B11A B7A 59.9(5) . . ? B9A B12A B10A 60.7(5) . . ? B9A B12A B7A 107.5(6) . . ? B10A B12A B7A 107.3(6) . . ? B9A B12A B11A 107.7(6) . . ? B10A B12A B11A 59.1(5) . . ? B7A B12A B11A 60.0(5) . . ? B9A B12A B8A 59.9(5) . . ? B10A B12A B8A 107.8(6) . . ? B7A B12A B8A 59.2(5) . . ? B11A B12A B8A 107.1(6) . . ? C2B C1B C2B 108.5(11) 4_565 . ? C2B C1B B3B 112.7(9) 4_565 . ? C2B C1B B3B 61.6(6) . . ? C2B C1B B3B 61.6(6) 4_565 4_565 ? C2B C1B B3B 112.7(9) . 4_565 ? B3B C1B B3B 64.1(8) . 4_565 ? C2B C1B B5B 3.6(12) 4_565 . ? C2B C1B B5B 110.1(8) . . ? B3B C1B B5B 116.3(10) . . ? B3B C1B B5B 64.2(9) 4_565 . ? C2B C1B B5B 110.1(8) 4_565 4_565 ? C2B C1B B5B 3.6(12) . 4_565 ? B3B C1B B5B 64.2(9) . 4_565 ? B3B C1B B5B 116.3(10) 4_565 4_565 ? B5B C1B B5B 111.6(14) . 4_565 ? C2B C1B B6B 61.1(6) 4_565 . ? C2B C1B B6B 61.1(6) . . ? B3B C1B B6B 114.2(7) . . ? B3B C1B B6B 114.2(7) 4_565 . ? B5B C1B B6B 60.4(8) . . ? B5B C1B B6B 60.4(8) 4_565 . ? C1B C2B B11B 110.5(9) . . ? C1B C2B B3B 59.8(7) . . ? B11B C2B B3B 113.3(10) . . ? C1B C2B B6B 61.2(7) . . ? B11B C2B B6B 62.9(7) . . ? B3B C2B B6B 112.8(9) . . ? C1B C2B B7B 108.8(9) . . ? B11B C2B B7B 62.5(7) . . ? B3B C2B B7B 61.7(8) . . ? B6B C2B B7B 113.8(10) . . ? C1B B3B C2B 58.6(6) . . ? C1B B3B B8B 104.5(8) . . ? C2B B3B B8B 106.2(10) . . ? C1B B3B B7B 106.1(8) . . ? C2B B3B B7B 59.4(7) . . ? B8B B3B B7B 60.6(6) . . ? C1B B3B B3B 57.9(4) . 4_565 ? C2B B3B B3B 105.4(6) . 4_565 ? B8B B3B B3B 59.3(5) . 4_565 ? B7B B3B B3B 107.9(5) . 4_565 ? C1B B3B B5B 58.3(7) . 4_565 ? C2B B3B B5B 2.4(10) . 4_565 ? B8B B3B B5B 108.6(10) . 4_565 ? B7B B3B B5B 61.3(8) . 4_565 ? B3B B3B B5B 106.5(7) 4_565 4_565 ? C1B B5B B6B 60.5(7) . . ? C1B B5B B11B 107.0(10) . 4_565 ? B6B B5B B11B 62.1(9) . 4_565 ? C1B B5B B3B 57.5(7) . 4_565 ? B6B B5B B3B 108.8(10) . 4_565 ? B11B B5B B3B 107.5(11) 4_565 4_565 ? C1B B5B B7B 103.2(11) . 4_565 ? B6B B5B B7B 109.4(11) . 4_565 ? B11B B5B B7B 60.0(8) 4_565 4_565 ? B3B B5B B7B 58.4(8) 4_565 4_565 ? C2B B6B C2B 103.3(11) 4_565 . ? C2B B6B B5B 106.4(8) 4_565 4_565 ? C2B B6B B5B 3.7(11) . 4_565 ? C2B B6B B5B 3.7(11) 4_565 . ? C2B B6B B5B 106.4(8) . . ? B5B B6B B5B 109.4(14) 4_565 . ? C2B B6B C1B 57.8(6) 4_565 . ? C2B B6B C1B 57.8(6) . . ? B5B B6B C1B 59.1(7) 4_565 . ? B5B B6B C1B 59.1(7) . . ? C2B B6B B11B 105.1(9) 4_565 . ? C2B B6B B11B 58.2(6) . . ? B5B B6B B11B 59.7(8) 4_565 . ? B5B B6B B11B 108.4(10) . . ? C1B B6B B11B 104.1(7) . . ? C2B B6B B11B 58.2(6) 4_565 4_565 ? C2B B6B B11B 105.1(9) . 4_565 ? B5B B6B B11B 108.4(10) 4_565 4_565 ? B5B B6B B11B 59.7(8) . 4_565 ? C1B B6B B11B 104.1(7) . 4_565 ? B11B B6B B11B 60.4(7) . 4_565 ? C2B B7B B3B 58.9(6) . . ? C2B B7B B8B 104.8(9) . . ? B3B B7B B8B 59.3(6) . . ? C2B B7B B12B 105.7(9) . . ? B3B B7B B12B 108.4(8) . . ? B8B B7B B12B 60.7(8) . . ? C2B B7B B11B 58.3(6) . . ? B3B B7B B11B 107.6(7) . . ? B8B B7B B11B 108.4(8) . . ? B12B B7B B11B 60.7(6) . . ? C2B B7B B5B 2.1(8) . 4_565 ? B3B B7B B5B 60.3(8) . 4_565 ? B8B B7B B5B 106.8(9) . 4_565 ? B12B B7B B5B 106.8(9) . 4_565 ? B11B B7B B5B 58.1(8) . 4_565 ? B3B B8B B3B 61.5(9) 4_565 . ? B3B B8B B7B 60.0(6) 4_565 4_565 ? B3B B8B B7B 109.2(10) . 4_565 ? B3B B8B B7B 109.2(10) 4_565 . ? B3B B8B B7B 60.0(6) . . ? B7B B8B B7B 108.1(11) 4_565 . ? B3B B8B B12B 108.3(9) 4_565 . ? B3B B8B B12B 108.3(9) . . ? B7B B8B B12B 59.9(6) 4_565 . ? B7B B8B B12B 59.9(6) . . ? C2B B11B B5B 3.4(11) . 4_565 ? C2B B11B B7B 59.2(7) . . ? B5B B11B B7B 61.9(8) 4_565 . ? C2B B11B B6B 58.9(6) . . ? B5B B11B B6B 58.2(8) 4_565 . ? B7B B11B B6B 107.8(7) . . ? C2B B11B B11B 105.3(5) . 4_565 ? B5B B11B B11B 106.8(6) 4_565 4_565 ? B7B B11B B11B 107.5(4) . 4_565 ? B6B B11B B11B 59.8(4) . 4_565 ? C2B B11B B12B 105.6(8) . . ? B5B B11B B12B 109.0(9) 4_565 . ? B7B B11B B12B 59.6(5) . . ? B6B B11B B12B 107.9(6) . . ? B11B B11B B12B 60.0(4) 4_565 . ? B7B B12B B7B 107.4(10) . 4_565 ? B7B B12B B8B 59.4(5) . . ? B7B B12B B8B 59.4(5) 4_565 . ? B7B B12B B11B 107.4(8) . 4_565 ? B7B B12B B11B 59.7(5) 4_565 4_565 ? B8B B12B B11B 106.5(8) . 4_565 ? B7B B12B B11B 59.7(5) . . ? B7B B12B B11B 107.4(8) 4_565 . ? B8B B12B B11B 106.5(8) . . ? B11B B12B B11B 59.9(7) 4_565 . ? C1C C1C B6C 63.4(6) 4_565 . ? C1C C1C B3C 63.6(6) 4_565 . ? B6C C1C B3C 118.0(11) . . ? C1C C1C B5C 113.1(7) 4_565 . ? B6C C1C B5C 63.1(10) . . ? B3C C1C B5C 114.1(12) . . ? C1C C1C B4C 113.1(7) 4_565 . ? B6C C1C B4C 115.3(14) . . ? B3C C1C B4C 62.2(7) . . ? B5C C1C B4C 61.6(10) . . ? C1C B3C C1C 52.9(11) 4_565 . ? C1C B3C B8C 106.1(13) 4_565 . ? C1C B3C B8C 106.1(13) . . ? C1C B3C B4C 102.1(11) 4_565 . ? C1C B3C B4C 59.2(7) . . ? B8C B3C B4C 61.3(9) . . ? C1C B3C B4C 59.2(7) 4_565 4_565 ? C1C B3C B4C 102.1(11) . 4_565 ? B8C B3C B4C 61.3(9) . 4_565 ? B4C B3C B4C 108.4(16) . 4_565 ? C1C B4C B5C 59.2(9) . . ? C1C B4C B3C 58.6(8) . . ? B5C B4C B3C 109.1(11) . . ? C1C B4C B8C 103.6(11) . . ? B5C B4C B8C 109.6(12) . . ? B3C B4C B8C 58.7(11) . . ? C1C B4C B9C 104.3(12) . . ? B5C B4C B9C 60.7(8) . . ? B3C B4C B9C 107.4(12) . . ? B8C B4C B9C 60.6(11) . . ? C1C B5C B4C 59.2(8) . . ? C1C B5C B6C 57.8(11) . . ? B4C B5C B6C 108.9(12) . . ? C1C B5C B10C 103.4(12) . . ? B4C B5C B10C 107.0(12) . . ? B6C B5C B10C 61.4(11) . . ? C1C B5C B9C 104.5(11) . . ? B4C B5C B9C 60.9(10) . . ? B6C B5C B9C 108.2(10) . . ? B10C B5C B9C 57.6(9) . . ? C1C B6C C1C 53.2(13) 4_565 . ? C1C B6C B5C 101.8(13) 4_565 . ? C1C B6C B5C 59.1(9) . . ? C1C B6C B5C 59.1(9) 4_565 4_565 ? C1C B6C B5C 101.8(13) . 4_565 ? B5C B6C B5C 106.8(14) . 4_565 ? C1C B6C B10C 102.7(13) 4_565 . ? C1C B6C B10C 102.7(13) . . ? B5C B6C B10C 59.3(8) . . ? B5C B6C B10C 59.3(8) 4_565 . ? B3C B8C B4C 60.1(9) . 4_565 ? B3C B8C B4C 60.1(9) . . ? B4C B8C B4C 106.6(15) 4_565 . ? B3C B8C B9C 108.1(13) . . ? B4C B8C B9C 105.5(13) 4_565 . ? B4C B8C B9C 60.1(9) . . ? B3C B8C B9C 108.1(13) . 4_565 ? B4C B8C B9C 60.1(9) 4_565 4_565 ? B4C B8C B9C 105.5(13) . 4_565 ? B9C B8C B9C 57.0(13) . 4_565 ? B10C B9C B9C 59.9(7) . 4_565 ? B10C B9C B5C 60.8(8) . . ? B9C B9C B5C 108.4(7) 4_565 . ? B10C B9C B4C 107.4(12) . . ? B9C B9C B4C 108.4(7) 4_565 . ? B5C B9C B4C 58.4(9) . . ? B10C B9C B8C 108.7(11) . . ? B9C B9C B8C 61.5(6) 4_565 . ? B5C B9C B8C 106.7(12) . . ? B4C B9C B8C 59.3(9) . . ? B9C B10C B9C 60.1(13) . 4_565 ? B9C B10C B5C 109.2(14) . 4_565 ? B9C B10C B5C 61.6(8) 4_565 4_565 ? B9C B10C B5C 61.6(8) . . ? B9C B10C B5C 109.2(14) 4_565 . ? B5C B10C B5C 106.8(16) 4_565 . ? B9C B10C B6C 109.7(13) . . ? B9C B10C B6C 109.7(13) 4_565 . ? B5C B10C B6C 59.3(9) 4_565 . ? B5C B10C B6C 59.3(9) . . ? C62 C61 C66 100.5(10) . . ? C61 C62 C63 100.8(10) . . ? C62 C63 C64 100.0(10) . . ? C65 C64 C63 99.8(10) . . ? C64 C65 C66 98.8(12) . . ? C65 C66 C61 100.1(10) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C11 C12 C13 -179.1(8) . . . . ? C12 C11 C12 C13 3.1(15) 4_565 . . . ? O1 C11 C12 C1 3.0(13) . . . . ? C12 C11 C12 C1 -174.8(6) 4_565 . . . ? C11 C12 C13 C14 -0.1(13) . . . . ? C1 C12 C13 C14 177.9(8) . . . . ? C12 C13 C14 C13 -2.7(15) . . . 4_565 ? C12 C13 C14 C10 -177.4(7) . . . . ? C13 C14 C10 C18' 147.2(8) . . . 4_565 ? C13 C14 C10 C18' -27.2(8) 4_565 . . 4_565 ? C13 C14 C10 C18' 27.2(8) . . . . ? C13 C14 C10 C18' -147.2(8) 4_565 . . . ? C13 C14 C10 C17' -92.8(8) . . . . ? C13 C14 C10 C17' 92.8(8) 4_565 . . . ? C13 C14 C10 C18 -32.8(8) . . . . ? C13 C14 C10 C18 152.8(8) 4_565 . . . ? C13 C14 C10 C18 -152.8(8) . . . 4_565 ? C13 C14 C10 C18 32.8(8) 4_565 . . 4_565 ? C13 C14 C10 C17 87.2(8) . . . . ? C13 C14 C10 C17 -87.2(8) 4_565 . . . ? C11 C12 C1 C26 -91.8(10) . . . . ? C13 C12 C1 C26 90.4(9) . . . . ? C26 C21 C22 C23 -1.0(9) . . . . ? O2 C21 C22 C23 178.4(5) . . . . ? C26 C21 C22 C2 -178.8(6) . . . . ? O2 C21 C22 C2 0.6(9) . . . . ? C21 C22 C23 C24 1.1(10) . . . . ? C2 C22 C23 C24 179.0(6) . . . . ? C22 C23 C24 C25 -0.3(10) . . . . ? C22 C23 C24 C20 -179.9(6) . . . . ? C23 C24 C25 C26 -0.5(10) . . . . ? C20 C24 C25 C26 179.0(6) . . . . ? C22 C21 C26 C25 0.2(10) . . . . ? O2 C21 C26 C25 -179.2(5) . . . . ? C22 C21 C26 C1 179.9(6) . . . . ? O2 C21 C26 C1 0.6(9) . . . . ? C24 C25 C26 C21 0.6(10) . . . . ? C24 C25 C26 C1 -179.2(6) . . . . ? C12 C1 C26 C21 89.6(8) . . . . ? C12 C1 C26 C25 -90.6(8) . . . . ? C23 C24 C20 C28 107.4(8) . . . . ? C25 C24 C20 C28 -72.1(8) . . . . ? C23 C24 C20 C28' -69.9(9) . . . . ? C25 C24 C20 C28' 110.6(9) . . . . ? C23 C24 C20 C29 -128.1(7) . . . . ? C25 C24 C20 C29 52.4(9) . . . . ? C23 C24 C20 C29' 58.8(9) . . . . ? C25 C24 C20 C29' -120.7(8) . . . . ? C23 C24 C20 C27' 173.3(8) . . . . ? C25 C24 C20 C27' -6.2(9) . . . . ? C23 C24 C20 C27 -10.2(8) . . . . ? C25 C24 C20 C27 170.3(7) . . . . ? C21 C22 C2 C36 91.5(7) . . . . ? C23 C22 C2 C36 -86.3(7) . . . . ? C36 C31 C32 C33 -3.6(10) . . . . ? O3 C31 C32 C33 177.6(6) . . . . ? C36 C31 C32 C3 174.5(6) . . . . ? O3 C31 C32 C3 -4.3(10) . . . . ? C31 C32 C33 C34 0.1(10) . . . . ? C3 C32 C33 C34 -178.1(6) . . . . ? C32 C33 C34 C35 3.4(10) . . . . ? C32 C33 C34 C30 178.9(6) . . . . ? C33 C34 C35 C36 -3.7(10) . . . . ? C30 C34 C35 C36 -179.2(6) . . . . ? O3 C31 C36 C35 -177.8(6) . . . . ? C32 C31 C36 C35 3.4(10) . . . . ? O3 C31 C36 C2 0.1(10) . . . . ? C32 C31 C36 C2 -178.7(6) . . . . ? C34 C35 C36 C31 0.4(11) . . . . ? C34 C35 C36 C2 -177.5(6) . . . . ? C22 C2 C36 C31 -91.6(8) . . . . ? C22 C2 C36 C35 86.3(8) . . . . ? C35 C34 C30 C39 87.3(8) . . . . ? C33 C34 C30 C39 -88.0(8) . . . . ? C35 C34 C30 C38 -32.6(10) . . . . ? C33 C34 C30 C38 152.2(8) . . . . ? C35 C34 C30 C37 -155.3(7) . . . . ? C33 C34 C30 C37 29.4(10) . . . . ? C33 C32 C3 C46 -92.2(7) . . . . ? C31 C32 C3 C46 89.7(7) . . . . ? C46 C41 C42 C43 -0.1(9) . . . . ? O4 C41 C42 C43 179.7(5) . . . . ? C46 C41 C42 C4 -179.9(6) . . . . ? O4 C41 C42 C4 -0.1(9) . . . . ? C41 C42 C43 C44 -1.7(9) . . . . ? C4 C42 C43 C44 178.1(5) . . . . ? C42 C43 C44 C45 1.7(9) . . . . ? C42 C43 C44 C40 -177.4(6) . . . . ? C43 C44 C45 C46 0.0(9) . . . . ? C40 C44 C45 C46 179.2(6) . . . . ? C42 C41 C46 C45 1.8(9) . . . . ? O4 C41 C46 C45 -178.1(5) . . . . ? C42 C41 C46 C3 -176.8(6) . . . . ? O4 C41 C46 C3 3.3(9) . . . . ? C44 C45 C46 C41 -1.8(9) . . . . ? C44 C45 C46 C3 176.9(6) . . . . ? C32 C3 C46 C41 -93.6(7) . . . . ? C32 C3 C46 C45 87.7(7) . . . . ? C43 C44 C40 C47 -3.3(9) . . . . ? C45 C44 C40 C47 177.5(6) . . . . ? C43 C44 C40 C49 -124.8(7) . . . . ? C45 C44 C40 C49 56.1(8) . . . . ? C43 C44 C40 C48 115.8(7) . . . . ? C45 C44 C40 C48 -63.3(8) . . . . ? C41 C42 C4 C56 -92.8(7) . . . . ? C43 C42 C4 C56 87.4(7) . . . . ? O5 C51 C52 C53 -179.6(5) . . . . ? C56 C51 C52 C53 -0.5(9) . . . . ? O5 C51 C52 C5 -0.9(9) . . . . ? C56 C51 C52 C5 178.3(6) . . . . ? C51 C52 C53 C54 0.0(9) . . . . ? C5 C52 C53 C54 -178.7(6) . . . . ? C52 C53 C54 C55 -0.1(9) . . . . ? C52 C53 C54 C50 -178.3(6) . . . . ? C53 C54 C55 C56 0.6(9) . . . . ? C50 C54 C55 C56 178.8(6) . . . . ? C54 C55 C56 C51 -1.0(9) . . . . ? C54 C55 C56 C4 177.1(6) . . . . ? O5 C51 C56 C55 -179.9(5) . . . . ? C52 C51 C56 C55 0.9(9) . . . . ? O5 C51 C56 C4 2.0(9) . . . . ? C52 C51 C56 C4 -177.1(6) . . . . ? C42 C4 C56 C55 -91.8(7) . . . . ? C42 C4 C56 C51 86.2(7) . . . . ? C53 C54 C50 C58 113.4(7) . . . . ? C55 C54 C50 C58 -64.7(8) . . . . ? C53 C54 C50 C57 -7.2(9) . . . . ? C55 C54 C50 C57 174.7(6) . . . . ? C53 C54 C50 C59 -124.6(6) . . . . ? C55 C54 C50 C59 57.3(8) . . . . ? C51 C52 C5 C52 91.6(8) . . . 4_565 ? C53 C52 C5 C52 -89.8(8) . . . 4_565 ? B5A C1A C2A B7A -69.1(7) . . . . ? B4A C1A C2A B7A 0.2(8) . . . . ? B3A C1A C2A B7A 39.3(6) . . . . ? B6A C1A C2A B7A -108.6(6) . . . . ? B5A C1A C2A B11A 0.2(7) . . . . ? B4A C1A C2A B11A 69.5(7) . . . . ? B3A C1A C2A B11A 108.6(6) . . . . ? B6A C1A C2A B11A -39.3(6) . . . . ? B5A C1A C2A B6A 39.5(6) . . . . ? B4A C1A C2A B6A 108.8(6) . . . . ? B3A C1A C2A B6A 147.9(6) . . . . ? B5A C1A C2A B3A -108.4(6) . . . . ? B4A C1A C2A B3A -39.1(6) . . . . ? B6A C1A C2A B3A -147.9(6) . . . . ? B5A C1A B3A C2A 102.2(6) . . . . ? B4A C1A B3A C2A 138.7(6) . . . . ? B6A C1A B3A C2A 31.4(6) . . . . ? C2A C1A B3A B8A -97.2(6) . . . . ? B5A C1A B3A B8A 5.0(7) . . . . ? B4A C1A B3A B8A 41.5(5) . . . . ? B6A C1A B3A B8A -65.9(7) . . . . ? C2A C1A B3A B4A -138.7(6) . . . . ? B5A C1A B3A B4A -36.5(6) . . . . ? B6A C1A B3A B4A -107.4(7) . . . . ? C2A C1A B3A B7A -35.1(5) . . . . ? B5A C1A B3A B7A 67.2(7) . . . . ? B4A C1A B3A B7A 103.7(6) . . . . ? B6A C1A B3A B7A -3.7(8) . . . . ? B7A C2A B3A C1A -138.6(6) . . . . ? B11A C2A B3A C1A -101.5(6) . . . . ? B6A C2A B3A C1A -31.3(6) . . . . ? C1A C2A B3A B8A 98.1(6) . . . . ? B7A C2A B3A B8A -40.5(6) . . . . ? B11A C2A B3A B8A -3.5(8) . . . . ? B6A C2A B3A B8A 66.8(7) . . . . ? C1A C2A B3A B4A 35.3(5) . . . . ? B7A C2A B3A B4A -103.3(6) . . . . ? B11A C2A B3A B4A -66.2(7) . . . . ? B6A C2A B3A B4A 4.0(8) . . . . ? C1A C2A B3A B7A 138.6(6) . . . . ? B11A C2A B3A B7A 37.1(6) . . . . ? B6A C2A B3A B7A 107.3(7) . . . . ? C2A C1A B4A B3A 38.9(5) . . . . ? B5A C1A B4A B3A 143.3(6) . . . . ? B6A C1A B4A B3A 107.1(6) . . . . ? C2A C1A B4A B8A -1.7(7) . . . . ? B5A C1A B4A B8A 102.7(6) . . . . ? B3A C1A B4A B8A -40.6(5) . . . . ? B6A C1A B4A B8A 66.6(7) . . . . ? C2A C1A B4A B5A -104.4(6) . . . . ? B3A C1A B4A B5A -143.3(6) . . . . ? B6A C1A B4A B5A -36.1(6) . . . . ? C2A C1A B4A B9A -63.5(7) . . . . ? B5A C1A B4A B9A 40.9(5) . . . . ? B3A C1A B4A B9A -102.4(6) . . . . ? B6A C1A B4A B9A 4.7(8) . . . . ? C2A B3A B4A C1A -34.5(5) . . . . ? B8A B3A B4A C1A -132.6(6) . . . . ? B7A B3A B4A C1A -94.6(6) . . . . ? C1A B3A B4A B8A 132.6(6) . . . . ? C2A B3A B4A B8A 98.1(6) . . . . ? B7A B3A B4A B8A 38.0(5) . . . . ? C1A B3A B4A B5A 32.2(5) . . . . ? C2A B3A B4A B5A -2.3(7) . . . . ? B8A B3A B4A B5A -100.4(6) . . . . ? B7A B3A B4A B5A -62.4(7) . . . . ? C1A B3A B4A B9A 96.1(6) . . . . ? C2A B3A B4A B9A 61.6(7) . . . . ? B8A B3A B4A B9A -36.5(5) . . . . ? B7A B3A B4A B9A 1.5(7) . . . . ? C2A C1A B5A B6A -39.0(5) . . . . ? B4A C1A B5A B6A -143.5(6) . . . . ? B3A C1A B5A B6A -107.4(6) . . . . ? C2A C1A B5A B4A 104.5(6) . . . . ? B3A C1A B5A B4A 36.1(6) . . . . ? B6A C1A B5A B4A 143.5(6) . . . . ? C2A C1A B5A B10A 1.8(7) . . . . ? B4A C1A B5A B10A -102.7(6) . . . . ? B3A C1A B5A B10A -66.6(7) . . . . ? B6A C1A B5A B10A 40.8(5) . . . . ? C2A C1A B5A B9A 63.8(6) . . . . ? B4A C1A B5A B9A -40.7(5) . . . . ? B3A C1A B5A B9A -4.6(7) . . . . ? B6A C1A B5A B9A 102.8(6) . . . . ? B3A B4A B5A C1A -32.7(5) . . . . ? B8A B4A B5A C1A -95.2(6) . . . . ? B9A B4A B5A C1A -133.1(6) . . . . ? C1A B4A B5A B6A 32.8(6) . . . . ? B3A B4A B5A B6A 0.0(8) . . . . ? B8A B4A B5A B6A -62.4(8) . . . . ? B9A B4A B5A B6A -100.3(7) . . . . ? C1A B4A B5A B10A 95.8(6) . . . . ? B3A B4A B5A B10A 63.0(8) . . . . ? B8A B4A B5A B10A 0.6(8) . . . . ? B9A B4A B5A B10A -37.3(6) . . . . ? C1A B4A B5A B9A 133.1(6) . . . . ? B3A B4A B5A B9A 100.3(6) . . . . ? B8A B4A B5A B9A 37.9(6) . . . . ? B7A C2A B6A C1A 102.0(6) . . . . ? B11A C2A B6A C1A 138.3(6) . . . . ? B3A C2A B6A C1A 31.2(6) . . . . ? C1A C2A B6A B11A -138.3(6) . . . . ? B7A C2A B6A B11A -36.4(6) . . . . ? B3A C2A B6A B11A -107.1(6) . . . . ? C1A C2A B6A B10A -97.8(6) . . . . ? B7A C2A B6A B10A 4.2(7) . . . . ? B11A C2A B6A B10A 40.5(5) . . . . ? B3A C2A B6A B10A -66.6(7) . . . . ? C1A C2A B6A B5A -35.1(5) . . . . ? B7A C2A B6A B5A 66.8(7) . . . . ? B11A C2A B6A B5A 103.2(6) . . . . ? B3A C2A B6A B5A -3.9(8) . . . . ? B5A C1A B6A C2A -138.4(6) . . . . ? B4A C1A B6A C2A -102.0(6) . . . . ? B3A C1A B6A C2A -31.4(6) . . . . ? C2A C1A B6A B11A 35.5(5) . . . . ? B5A C1A B6A B11A -102.9(6) . . . . ? B4A C1A B6A B11A -66.5(7) . . . . ? B3A C1A B6A B11A 4.1(8) . . . . ? C2A C1A B6A B10A 97.0(6) . . . . ? B5A C1A B6A B10A -41.4(6) . . . . ? B4A C1A B6A B10A -5.0(8) . . . . ? B3A C1A B6A B10A 65.6(7) . . . . ? C2A C1A B6A B5A 138.4(6) . . . . ? B4A C1A B6A B5A 36.5(6) . . . . ? B3A C1A B6A B5A 107.0(7) . . . . ? C1A B5A B6A C2A 34.5(5) . . . . ? B4A B5A B6A C2A 2.2(8) . . . . ? B10A B5A B6A C2A -98.0(6) . . . . ? B9A B5A B6A C2A -61.4(7) . . . . ? B4A B5A B6A C1A -32.4(5) . . . . ? B10A B5A B6A C1A -132.6(6) . . . . ? B9A B5A B6A C1A -96.0(6) . . . . ? C1A B5A B6A B11A 95.0(6) . . . . ? B4A B5A B6A B11A 62.6(8) . . . . ? B10A B5A B6A B11A -37.6(6) . . . . ? B9A B5A B6A B11A -1.0(8) . . . . ? C1A B5A B6A B10A 132.6(6) . . . . ? B4A B5A B6A B10A 100.2(7) . . . . ? B9A B5A B6A B10A 36.6(6) . . . . ? C1A C2A B7A B8A 1.4(7) . . . . ? B11A C2A B7A B8A -102.7(6) . . . . ? B6A C2A B7A B8A -66.9(7) . . . . ? B3A C2A B7A B8A 40.1(5) . . . . ? C1A C2A B7A B3A -38.8(6) . . . . ? B11A C2A B7A B3A -142.8(6) . . . . ? B6A C2A B7A B3A -107.0(6) . . . . ? C1A C2A B7A B12A 64.1(7) . . . . ? B11A C2A B7A B12A -40.0(5) . . . . ? B6A C2A B7A B12A -4.2(7) . . . . ? B3A C2A B7A B12A 102.8(6) . . . . ? C1A C2A B7A B11A 104.1(6) . . . . ? B6A C2A B7A B11A 35.8(6) . . . . ? B3A C2A B7A B11A 142.8(6) . . . . ? C1A B3A B7A C2A 34.5(5) . . . . ? B8A B3A B7A C2A 133.3(6) . . . . ? B4A B3A B7A C2A 95.1(6) . . . . ? C1A B3A B7A B8A -98.8(6) . . . . ? C2A B3A B7A B8A -133.3(6) . . . . ? B4A B3A B7A B8A -38.2(5) . . . . ? C1A B3A B7A B12A -61.9(7) . . . . ? C2A B3A B7A B12A -96.4(6) . . . . ? B8A B3A B7A B12A 36.9(6) . . . . ? B4A B3A B7A B12A -1.3(8) . . . . ? C1A B3A B7A B11A 1.7(8) . . . . ? C2A B3A B7A B11A -32.8(5) . . . . ? B8A B3A B7A B11A 100.5(6) . . . . ? B4A B3A B7A B11A 62.3(7) . . . . ? C1A B3A B8A B7A 97.5(6) . . . . ? C2A B3A B8A B7A 39.2(5) . . . . ? B4A B3A B8A B7A 137.7(6) . . . . ? C1A B3A B8A B4A -40.2(5) . . . . ? C2A B3A B8A B4A -98.5(6) . . . . ? B7A B3A B8A B4A -137.7(6) . . . . ? C1A B3A B8A B9A -3.1(7) . . . . ? C2A B3A B8A B9A -61.3(7) . . . . ? B4A B3A B8A B9A 37.1(5) . . . . ? B7A B3A B8A B9A -100.6(6) . . . . ? C1A B3A B8A B12A 60.5(7) . . . . ? C2A B3A B8A B12A 2.2(8) . . . . ? B4A B3A B8A B12A 100.7(6) . . . . ? B7A B3A B8A B12A -37.1(6) . . . . ? C2A B7A B8A B3A -40.3(5) . . . . ? B12A B7A B8A B3A -139.0(6) . . . . ? B11A B7A B8A B3A -101.1(6) . . . . ? C2A B7A B8A B4A -2.4(7) . . . . ? B3A B7A B8A B4A 37.9(6) . . . . ? B12A B7A B8A B4A -101.1(6) . . . . ? B11A B7A B8A B4A -63.2(7) . . . . ? C2A B7A B8A B9A 61.7(7) . . . . ? B3A B7A B8A B9A 102.0(7) . . . . ? B12A B7A B8A B9A -37.0(6) . . . . ? B11A B7A B8A B9A 0.9(8) . . . . ? C2A B7A B8A B12A 98.7(6) . . . . ? B3A B7A B8A B12A 139.0(6) . . . . ? B11A B7A B8A B12A 37.9(6) . . . . ? C1A B4A B8A B3A 40.6(5) . . . . ? B5A B4A B8A B3A 100.9(6) . . . . ? B9A B4A B8A B3A 139.0(6) . . . . ? C1A B4A B8A B7A 2.5(7) . . . . ? B3A B4A B8A B7A -38.2(5) . . . . ? B5A B4A B8A B7A 62.7(7) . . . . ? B9A B4A B8A B7A 100.8(6) . . . . ? C1A B4A B8A B9A -98.4(6) . . . . ? B3A B4A B8A B9A -139.0(6) . . . . ? B5A B4A B8A B9A -38.1(6) . . . . ? C1A B4A B8A B12A -61.4(7) . . . . ? B3A B4A B8A B12A -102.0(6) . . . . ? B5A B4A B8A B12A -1.1(8) . . . . ? B9A B4A B8A B12A 37.0(6) . . . . ? B3A B8A B9A B12A 101.6(6) . . . . ? B7A B8A B9A B12A 37.2(6) . . . . ? B4A B8A B9A B12A 138.6(6) . . . . ? B3A B8A B9A B4A -37.0(5) . . . . ? B7A B8A B9A B4A -101.3(6) . . . . ? B12A B8A B9A B4A -138.6(6) . . . . ? B3A B8A B9A B10A 63.5(7) . . . . ? B7A B8A B9A B10A -0.9(8) . . . . ? B4A B8A B9A B10A 100.5(7) . . . . ? B12A B8A B9A B10A -38.1(6) . . . . ? B3A B8A B9A B5A 0.5(7) . . . . ? B7A B8A B9A B5A -63.8(7) . . . . ? B4A B8A B9A B5A 37.5(5) . . . . ? B12A B8A B9A B5A -101.1(6) . . . . ? C1A B4A B9A B12A 60.6(7) . . . . ? B3A B4A B9A B12A -1.1(8) . . . . ? B8A B4A B9A B12A -37.3(6) . . . . ? B5A B4A B9A B12A 100.2(6) . . . . ? C1A B4A B9A B8A 97.9(6) . . . . ? B3A B4A B9A B8A 36.2(5) . . . . ? B5A B4A B9A B8A 137.5(6) . . . . ? C1A B4A B9A B10A -2.4(8) . . . . ? B3A B4A B9A B10A -64.1(7) . . . . ? B8A B4A B9A B10A -100.3(7) . . . . ? B5A B4A B9A B10A 37.2(6) . . . . ? C1A B4A B9A B5A -39.6(5) . . . . ? B3A B4A B9A B5A -101.3(6) . . . . ? B8A B4A B9A B5A -137.5(6) . . . . ? C1A B5A B9A B12A -61.3(7) . . . . ? B6A B5A B9A B12A 0.7(8) . . . . ? B4A B5A B9A B12A -101.1(6) . . . . ? B10A B5A B9A B12A 37.1(6) . . . . ? C1A B5A B9A B8A 2.3(7) . . . . ? B6A B5A B9A B8A 64.3(7) . . . . ? B4A B5A B9A B8A -37.5(5) . . . . ? B10A B5A B9A B8A 100.7(6) . . . . ? C1A B5A B9A B4A 39.9(5) . . . . ? B6A B5A B9A B4A 101.9(6) . . . . ? B10A B5A B9A B4A 138.2(6) . . . . ? C1A B5A B9A B10A -98.4(6) . . . . ? B6A B5A B9A B10A -36.4(6) . . . . ? B4A B5A B9A B10A -138.2(6) . . . . ? C2A B6A B10A B11A -39.8(5) . . . . ? C1A B6A B10A B11A -97.9(6) . . . . ? B5A B6A B10A B11A -137.7(6) . . . . ? C2A B6A B10A B12A -2.3(7) . . . . ? C1A B6A B10A B12A -60.4(7) . . . . ? B11A B6A B10A B12A 37.5(5) . . . . ? B5A B6A B10A B12A -100.2(6) . . . . ? C2A B6A B10A B5A 97.9(6) . . . . ? C1A B6A B10A B5A 39.8(5) . . . . ? B11A B6A B10A B5A 137.7(6) . . . . ? C2A B6A B10A B9A 61.0(7) . . . . ? C1A B6A B10A B9A 3.0(8) . . . . ? B11A B6A B10A B9A 100.8(7) . . . . ? B5A B6A B10A B9A -36.8(6) . . . . ? C1A B5A B10A B11A -3.1(8) . . . . ? B6A B5A B10A B11A 37.8(6) . . . . ? B4A B5A B10A B11A -63.9(8) . . . . ? B9A B5A B10A B11A -101.3(7) . . . . ? C1A B5A B10A B6A -40.8(5) . . . . ? B4A B5A B10A B6A -101.7(6) . . . . ? B9A B5A B10A B6A -139.0(6) . . . . ? C1A B5A B10A B12A 61.1(7) . . . . ? B6A B5A B10A B12A 101.9(7) . . . . ? B4A B5A B10A B12A 0.2(8) . . . . ? B9A B5A B10A B12A -37.1(6) . . . . ? C1A B5A B10A B9A 98.2(6) . . . . ? B6A B5A B10A B9A 139.0(6) . . . . ? B4A B5A B10A B9A 37.4(6) . . . . ? B12A B9A B10A B11A -37.9(6) . . . . ? B8A B9A B10A B11A 0.5(8) . . . . ? B4A B9A B10A B11A 63.3(8) . . . . ? B5A B9A B10A B11A 100.3(7) . . . . ? B12A B9A B10A B6A -101.6(7) . . . . ? B8A B9A B10A B6A -63.2(8) . . . . ? B4A B9A B10A B6A -0.4(8) . . . . ? B5A B9A B10A B6A 36.6(6) . . . . ? B8A B9A B10A B12A 38.4(6) . . . . ? B4A B9A B10A B12A 101.3(7) . . . . ? B5A B9A B10A B12A 138.3(7) . . . . ? B12A B9A B10A B5A -138.3(7) . . . . ? B8A B9A B10A B5A -99.8(7) . . . . ? B4A B9A B10A B5A -37.0(6) . . . . ? C1A C2A B11A B10A -2.2(7) . . . . ? B7A C2A B11A B10A 102.3(6) . . . . ? B6A C2A B11A B10A -41.2(6) . . . . ? B3A C2A B11A B10A 65.6(7) . . . . ? C1A C2A B11A B6A 39.1(5) . . . . ? B7A C2A B11A B6A 143.5(6) . . . . ? B3A C2A B11A B6A 106.9(6) . . . . ? C1A C2A B11A B12A -64.6(7) . . . . ? B7A C2A B11A B12A 39.9(6) . . . . ? B6A C2A B11A B12A -103.6(6) . . . . ? B3A C2A B11A B12A 3.2(8) . . . . ? C1A C2A B11A B7A -104.5(6) . . . . ? B6A C2A B11A B7A -143.5(6) . . . . ? B3A C2A B11A B7A -36.7(6) . . . . ? B6A B10A B11A C2A 40.8(5) . . . . ? B12A B10A B11A C2A -97.9(6) . . . . ? B5A B10A B11A C2A 3.2(8) . . . . ? B9A B10A B11A C2A -60.4(7) . . . . ? B12A B10A B11A B6A -138.7(6) . . . . ? B5A B10A B11A B6A -37.6(6) . . . . ? B9A B10A B11A B6A -101.2(6) . . . . ? B6A B10A B11A B12A 138.7(6) . . . . ? B5A B10A B11A B12A 101.1(6) . . . . ? B9A B10A B11A B12A 37.5(6) . . . . ? B6A B10A B11A B7A 101.3(6) . . . . ? B12A B10A B11A B7A -37.4(6) . . . . ? B5A B10A B11A B7A 63.7(7) . . . . ? B9A B10A B11A B7A 0.1(8) . . . . ? C1A B6A B11A C2A -34.7(5) . . . . ? B10A B6A B11A C2A -132.8(6) . . . . ? B5A B6A B11A C2A -94.7(6) . . . . ? C2A B6A B11A B10A 132.8(6) . . . . ? C1A B6A B11A B10A 98.2(6) . . . . ? B5A B6A B11A B10A 38.2(6) . . . . ? C2A B6A B11A B12A 95.6(6) . . . . ? C1A B6A B11A B12A 60.9(7) . . . . ? B10A B6A B11A B12A -37.2(6) . . . . ? B5A B6A B11A B12A 1.0(8) . . . . ? C2A B6A B11A B7A 32.0(5) . . . . ? C1A B6A B11A B7A -2.7(8) . . . . ? B10A B6A B11A B7A -100.8(6) . . . . ? B5A B6A B11A B7A -62.6(7) . . . . ? B8A B7A B11A C2A 95.9(6) . . . . ? B3A B7A B11A C2A 33.3(5) . . . . ? B12A B7A B11A C2A 134.0(6) . . . . ? C2A B7A B11A B10A -96.5(6) . . . . ? B8A B7A B11A B10A -0.6(8) . . . . ? B3A B7A B11A B10A -63.2(8) . . . . ? B12A B7A B11A B10A 37.5(6) . . . . ? C2A B7A B11A B6A -32.6(5) . . . . ? B8A B7A B11A B6A 63.3(7) . . . . ? B3A B7A B11A B6A 0.6(8) . . . . ? B12A B7A B11A B6A 101.4(7) . . . . ? C2A B7A B11A B12A -134.0(6) . . . . ? B8A B7A B11A B12A -38.1(6) . . . . ? B3A B7A B11A B12A -100.8(7) . . . . ? B8A B9A B12A B10A -137.0(6) . . . . ? B4A B9A B12A B10A -100.1(7) . . . . ? B5A B9A B12A B10A -37.2(6) . . . . ? B8A B9A B12A B7A -36.7(6) . . . . ? B4A B9A B12A B7A 0.3(8) . . . . ? B10A B9A B12A B7A 100.4(7) . . . . ? B5A B9A B12A B7A 63.2(7) . . . . ? B8A B9A B12A B11A -99.9(7) . . . . ? B4A B9A B12A B11A -63.0(7) . . . . ? B10A B9A B12A B11A 37.1(6) . . . . ? B5A B9A B12A B11A -0.1(8) . . . . ? B4A B9A B12A B8A 36.9(6) . . . . ? B10A B9A B12A B8A 137.0(6) . . . . ? B5A B9A B12A B8A 99.8(6) . . . . ? B11A B10A B12A B9A 138.0(6) . . . . ? B6A B10A B12A B9A 100.7(6) . . . . ? B5A B10A B12A B9A 37.4(6) . . . . ? B11A B10A B12A B7A 37.2(5) . . . . ? B6A B10A B12A B7A 0.0(7) . . . . ? B5A B10A B12A B7A -63.4(7) . . . . ? B9A B10A B12A B7A -100.7(6) . . . . ? B6A B10A B12A B11A -37.2(5) . . . . ? B5A B10A B12A B11A -100.6(7) . . . . ? B9A B10A B12A B11A -138.0(6) . . . . ? B11A B10A B12A B8A 99.7(6) . . . . ? B6A B10A B12A B8A 62.4(7) . . . . ? B5A B10A B12A B8A -0.9(8) . . . . ? B9A B10A B12A B8A -38.3(6) . . . . ? C2A B7A B12A B9A -61.5(7) . . . . ? B8A B7A B12A B9A 36.9(6) . . . . ? B3A B7A B12A B9A 0.6(8) . . . . ? B11A B7A B12A B9A -100.7(7) . . . . ? C2A B7A B12A B10A 2.4(7) . . . . ? B8A B7A B12A B10A 100.8(6) . . . . ? B3A B7A B12A B10A 64.5(7) . . . . ? B11A B7A B12A B10A -36.8(5) . . . . ? C2A B7A B12A B11A 39.2(5) . . . . ? B8A B7A B12A B11A 137.6(6) . . . . ? B3A B7A B12A B11A 101.3(6) . . . . ? C2A B7A B12A B8A -98.5(6) . . . . ? B3A B7A B12A B8A -36.3(6) . . . . ? B11A B7A B12A B8A -137.6(6) . . . . ? C2A B11A B12A B9A 61.5(7) . . . . ? B10A B11A B12A B9A -37.8(6) . . . . ? B6A B11A B12A B9A -0.5(8) . . . . ? B7A B11A B12A B9A 100.4(6) . . . . ? C2A B11A B12A B10A 99.3(6) . . . . ? B6A B11A B12A B10A 37.3(6) . . . . ? B7A B11A B12A B10A 138.2(6) . . . . ? C2A B11A B12A B7A -38.9(5) . . . . ? B10A B11A B12A B7A -138.2(6) . . . . ? B6A B11A B12A B7A -100.9(6) . . . . ? C2A B11A B12A B8A -1.6(8) . . . . ? B10A B11A B12A B8A -100.9(7) . . . . ? B6A B11A B12A B8A -63.6(8) . . . . ? B7A B11A B12A B8A 37.3(6) . . . . ? B3A B8A B12A B9A -101.3(7) . . . . ? B7A B8A B12A B9A -138.5(6) . . . . ? B4A B8A B12A B9A -37.4(6) . . . . ? B3A B8A B12A B10A -62.6(8) . . . . ? B7A B8A B12A B10A -99.9(7) . . . . ? B4A B8A B12A B10A 1.3(8) . . . . ? B9A B8A B12A B10A 38.6(6) . . . . ? B3A B8A B12A B7A 37.2(6) . . . . ? B4A B8A B12A B7A 101.1(7) . . . . ? B9A B8A B12A B7A 138.5(6) . . . . ? B3A B8A B12A B11A -0.4(8) . . . . ? B7A B8A B12A B11A -37.7(6) . . . . ? B4A B8A B12A B11A 63.5(8) . . . . ? B9A B8A B12A B11A 100.8(7) . . . . ? C2B C1B C2B B11B -0.6(17) 4_565 . . . ? B3B C1B C2B B11B 105.8(11) . . . . ? B3B C1B C2B B11B 65.6(13) 4_565 . . . ? B5B C1B C2B B11B -4.0(10) . . . . ? B5B C1B C2B B11B -119(18) 4_565 . . . ? B6B C1B C2B B11B -40.5(9) . . . . ? C2B C1B C2B B3B -106.4(10) 4_565 . . . ? B3B C1B C2B B3B -40.2(8) 4_565 . . . ? B5B C1B C2B B3B -109.8(10) . . . . ? B5B C1B C2B B3B 135(18) 4_565 . . . ? B6B C1B C2B B3B -146.3(9) . . . . ? C2B C1B C2B B6B 39.9(12) 4_565 . . . ? B3B C1B C2B B6B 146.3(9) . . . . ? B3B C1B C2B B6B 106.1(9) 4_565 . . . ? B5B C1B C2B B6B 36.5(8) . . . . ? B5B C1B C2B B6B -78(18) 4_565 . . . ? C2B C1B C2B B7B -67.5(14) 4_565 . . . ? B3B C1B C2B B7B 38.9(8) . . . . ? B3B C1B C2B B7B -1.3(12) 4_565 . . . ? B5B C1B C2B B7B -70.8(10) . . . . ? B5B C1B C2B B7B 174(18) 4_565 . . . ? B6B C1B C2B B7B -107.4(10) . . . . ? C2B C1B B3B C2B 99.5(12) 4_565 . . . ? B3B C1B B3B C2B 138.6(7) 4_565 . . . ? B5B C1B B3B C2B 99.8(10) . . . . ? B5B C1B B3B C2B -2.8(12) 4_565 . . . ? B6B C1B B3B C2B 32.2(8) . . . . ? C2B C1B B3B B8B -0.9(12) 4_565 . . . ? C2B C1B B3B B8B -100.3(10) . . . . ? B3B C1B B3B B8B 38.3(9) 4_565 . . . ? B5B C1B B3B B8B -0.6(12) . . . . ? B5B C1B B3B B8B -103.1(10) 4_565 . . . ? B6B C1B B3B B8B -68.1(9) . . . . ? C2B C1B B3B B7B 62.2(10) 4_565 . . . ? C2B C1B B3B B7B -37.3(8) . . . . ? B3B C1B B3B B7B 101.3(6) 4_565 . . . ? B5B C1B B3B B7B 62.5(11) . . . . ? B5B C1B B3B B7B -40.0(9) 4_565 . . . ? B6B C1B B3B B7B -5.1(9) . . . . ? C2B C1B B3B B3B -39.1(6) 4_565 . . 4_565 ? C2B C1B B3B B3B -138.6(7) . . . 4_565 ? B5B C1B B3B B3B -38.8(8) . . . 4_565 ? B5B C1B B3B B3B -141.4(8) 4_565 . . 4_565 ? B6B C1B B3B B3B -106.4(6) . . . 4_565 ? C2B C1B B3B B5B 102.2(9) 4_565 . . 4_565 ? C2B C1B B3B B5B 2.8(12) . . . 4_565 ? B3B C1B B3B B5B 141.4(8) 4_565 . . 4_565 ? B5B C1B B3B B5B 102.5(15) . . . 4_565 ? B6B C1B B3B B5B 35.0(9) . . . 4_565 ? B11B C2B B3B C1B -100.9(10) . . . . ? B6B C2B B3B C1B -31.8(9) . . . . ? B7B C2B B3B C1B -137.5(8) . . . . ? C1B C2B B3B B8B 97.4(8) . . . . ? B11B C2B B3B B8B -3.5(12) . . . . ? B6B C2B B3B B8B 65.5(12) . . . . ? B7B C2B B3B B8B -40.1(7) . . . . ? C1B C2B B3B B7B 137.5(8) . . . . ? B11B C2B B3B B7B 36.6(8) . . . . ? B6B C2B B3B B7B 105.7(11) . . . . ? C1B C2B B3B B3B 35.5(6) . . . 4_565 ? B11B C2B B3B B3B -65.4(9) . . . 4_565 ? B6B C2B B3B B3B 3.7(11) . . . 4_565 ? B7B C2B B3B B3B -102.0(5) . . . 4_565 ? C1B C2B B3B B5B -82(23) . . . 4_565 ? B11B C2B B3B B5B 177(100) . . . 4_565 ? B6B C2B B3B B5B -114(23) . . . 4_565 ? B7B C2B B3B B5B 140(23) . . . 4_565 ? C2B C1B B5B B6B -100(18) 4_565 . . . ? C2B C1B B5B B6B -36.8(8) . . . . ? B3B C1B B5B B6B -104.3(9) . . . . ? B3B C1B B5B B6B -143.1(10) 4_565 . . . ? B5B C1B B5B B6B -33.3(16) 4_565 . . . ? C2B C1B B5B B11B -57(17) 4_565 . . 4_565 ? C2B C1B B5B B11B 5.9(12) . . . 4_565 ? B3B C1B B5B B11B -61.5(13) . . . 4_565 ? B3B C1B B5B B11B -100.3(12) 4_565 . . 4_565 ? B5B C1B B5B B11B 9(2) 4_565 . . 4_565 ? B6B C1B B5B B11B 42.7(9) . . . 4_565 ? C2B C1B B5B B3B 43(18) 4_565 . . 4_565 ? C2B C1B B5B B3B 106.3(9) . . . 4_565 ? B3B C1B B5B B3B 38.8(9) . . . 4_565 ? B5B C1B B5B B3B 109.7(13) 4_565 . . 4_565 ? B6B C1B B5B B3B 143.1(10) . . . 4_565 ? C2B C1B B5B B7B 5(17) 4_565 . . 4_565 ? C2B C1B B5B B7B 68.2(11) . . . 4_565 ? B3B C1B B5B B7B 0.7(13) . . . 4_565 ? B3B C1B B5B B7B -38.1(9) 4_565 . . 4_565 ? B5B C1B B5B B7B 71.6(17) 4_565 . . 4_565 ? B6B C1B B5B B7B 105.0(11) . . . 4_565 ? C1B C2B B6B C2B -37.1(11) . . . 4_565 ? B11B C2B B6B C2B 99.7(9) . . . 4_565 ? B3B C2B B6B C2B -5.8(17) . . . 4_565 ? B7B C2B B6B C2B 62.0(13) . . . 4_565 ? C1B C2B B6B B5B 110(15) . . . 4_565 ? B11B C2B B6B B5B -113(15) . . . 4_565 ? B3B C2B B6B B5B 142(15) . . . 4_565 ? B7B C2B B6B B5B -150(15) . . . 4_565 ? C1B C2B B6B B5B -35.1(8) . . . . ? B11B C2B B6B B5B 101.8(10) . . . . ? B3B C2B B6B B5B -3.7(12) . . . . ? B7B C2B B6B B5B 64.1(12) . . . . ? B11B C2B B6B C1B 136.9(9) . . . . ? B3B C2B B6B C1B 31.4(8) . . . . ? B7B C2B B6B C1B 99.2(10) . . . . ? C1B C2B B6B B11B -136.9(9) . . . . ? B3B C2B B6B B11B -105.5(11) . . . . ? B7B C2B B6B B11B -37.7(8) . . . . ? C1B C2B B6B B11B -97.3(8) . . . 4_565 ? B11B C2B B6B B11B 39.6(7) . . . 4_565 ? B3B C2B B6B B11B -66.0(12) . . . 4_565 ? B7B C2B B6B B11B 1.8(11) . . . 4_565 ? C1B B5B B6B C2B 67(14) . . . 4_565 ? B11B B5B B6B C2B -65(14) 4_565 . . 4_565 ? B3B B5B B6B C2B 35(14) 4_565 . . 4_565 ? B7B B5B B6B C2B -27(14) 4_565 . . 4_565 ? C1B B5B B6B C2B 34.5(7) . . . . ? B11B B5B B6B C2B -98.2(9) 4_565 . . . ? B3B B5B B6B C2B 2.1(12) 4_565 . . . ? B7B B5B B6B C2B -60.0(12) 4_565 . . . ? C1B B5B B6B B5B 32.3(14) . . . 4_565 ? B11B B5B B6B B5B -100.4(12) 4_565 . . 4_565 ? B3B B5B B6B B5B 0(2) 4_565 . . 4_565 ? B7B B5B B6B B5B -62.2(16) 4_565 . . 4_565 ? B11B B5B B6B C1B -132.8(10) 4_565 . . . ? B3B B5B B6B C1B -32.4(9) 4_565 . . . ? B7B B5B B6B C1B -94.6(11) 4_565 . . . ? C1B B5B B6B B11B 95.7(8) . . . . ? B11B B5B B6B B11B -37.0(8) 4_565 . . . ? B3B B5B B6B B11B 63.4(12) 4_565 . . . ? B7B B5B B6B B11B 1.2(12) 4_565 . . . ? C1B B5B B6B B11B 132.8(10) . . . 4_565 ? B3B B5B B6B B11B 100.4(12) 4_565 . . 4_565 ? B7B B5B B6B B11B 38.2(8) 4_565 . . 4_565 ? C2B C1B B6B C2B 136.0(14) . . . 4_565 ? B3B C1B B6B C2B 103.6(9) . . . 4_565 ? B3B C1B B6B C2B 32.4(8) 4_565 . . 4_565 ? B5B C1B B6B C2B -4.0(13) . . . 4_565 ? B5B C1B B6B C2B 140.0(9) 4_565 . . 4_565 ? C2B C1B B6B C2B -136.0(14) 4_565 . . . ? B3B C1B B6B C2B -32.4(8) . . . . ? B3B C1B B6B C2B -103.6(9) 4_565 . . . ? B5B C1B B6B C2B -140.0(9) . . . . ? B5B C1B B6B C2B 4.0(13) 4_565 . . . ? C2B C1B B6B B5B -140.0(9) 4_565 . . 4_565 ? C2B C1B B6B B5B -4.0(13) . . . 4_565 ? B3B C1B B6B B5B -36.4(10) . . . 4_565 ? B3B C1B B6B B5B -107.6(10) 4_565 . . 4_565 ? B5B C1B B6B B5B -144.0(17) . . . 4_565 ? C2B C1B B6B B5B 4.0(13) 4_565 . . . ? C2B C1B B6B B5B 140.0(9) . . . . ? B3B C1B B6B B5B 107.6(10) . . . . ? B3B C1B B6B B5B 36.4(10) 4_565 . . . ? B5B C1B B6B B5B 144.0(17) 4_565 . . . ? C2B C1B B6B B11B -99.2(9) 4_565 . . . ? C2B C1B B6B B11B 36.8(7) . . . . ? B3B C1B B6B B11B 4.4(7) . . . . ? B3B C1B B6B B11B -66.8(6) 4_565 . . . ? B5B C1B B6B B11B -103.2(10) . . . . ? B5B C1B B6B B11B 40.8(9) 4_565 . . . ? C2B C1B B6B B11B -36.8(7) 4_565 . . 4_565 ? C2B C1B B6B B11B 99.2(9) . . . 4_565 ? B3B C1B B6B B11B 66.8(6) . . . 4_565 ? B3B C1B B6B B11B -4.4(7) 4_565 . . 4_565 ? B5B C1B B6B B11B -40.8(9) . . . 4_565 ? B5B C1B B6B B11B 103.2(10) 4_565 . . 4_565 ? C1B C2B B7B B3B -38.1(8) . . . . ? B11B C2B B7B B3B -141.9(8) . . . . ? B6B C2B B7B B3B -104.1(10) . . . . ? C1B C2B B7B B8B 1.1(11) . . . . ? B11B C2B B7B B8B -102.7(9) . . . . ? B3B C2B B7B B8B 39.2(8) . . . . ? B6B C2B B7B B8B -64.9(11) . . . . ? C1B C2B B7B B12B 64.3(10) . . . . ? B11B C2B B7B B12B -39.5(7) . . . . ? B3B C2B B7B B12B 102.4(8) . . . . ? B6B C2B B7B B12B -1.7(11) . . . . ? C1B C2B B7B B11B 103.9(9) . . . . ? B3B C2B B7B B11B 141.9(8) . . . . ? B6B C2B B7B B11B 37.9(8) . . . . ? C1B C2B B7B B5B -171(30) . . . 4_565 ? B11B C2B B7B B5B 85(29) . . . 4_565 ? B3B C2B B7B B5B -133(29) . . . 4_565 ? B6B C2B B7B B5B 123(30) . . . 4_565 ? C1B B3B B7B C2B 36.9(7) . . . . ? B8B B3B B7B C2B 134.7(9) . . . . ? B3B B3B B7B C2B 97.7(6) 4_565 . . . ? B5B B3B B7B C2B -1.7(11) 4_565 . . . ? C1B B3B B7B B8B -97.9(8) . . . . ? C2B B3B B7B B8B -134.7(9) . . . . ? B3B B3B B7B B8B -37.1(6) 4_565 . . . ? B5B B3B B7B B8B -136.5(10) 4_565 . . . ? C1B B3B B7B B12B -60.7(9) . . . . ? C2B B3B B7B B12B -97.6(9) . . . . ? B8B B3B B7B B12B 37.2(9) . . . . ? B3B B3B B7B B12B 0.1(8) 4_565 . . . ? B5B B3B B7B B12B -99.3(10) 4_565 . . . ? C1B B3B B7B B11B 3.5(9) . . . . ? C2B B3B B7B B11B -33.4(8) . . . . ? B8B B3B B7B B11B 101.4(9) . . . . ? B3B B3B B7B B11B 64.3(6) 4_565 . . . ? B5B B3B B7B B11B -35.1(9) 4_565 . . . ? C1B B3B B7B B5B 38.6(8) . . . 4_565 ? C2B B3B B7B B5B 1.7(11) . . . 4_565 ? B8B B3B B7B B5B 136.5(10) . . . 4_565 ? B3B B3B B7B B5B 99.4(7) 4_565 . . 4_565 ? C1B B3B B8B B3B -37.6(9) . . . 4_565 ? C2B B3B B8B B3B -98.6(8) . . . 4_565 ? B7B B3B B8B B3B -138.1(7) . . . 4_565 ? B5B B3B B8B B3B -98.6(8) 4_565 . . 4_565 ? C1B B3B B8B B7B 0.1(11) . . . 4_565 ? C2B B3B B8B B7B -60.8(11) . . . 4_565 ? B7B B3B B8B B7B -100.4(11) . . . 4_565 ? B3B B3B B8B B7B 37.8(5) 4_565 . . 4_565 ? B5B B3B B8B B7B -60.8(11) 4_565 . . 4_565 ? C1B B3B B8B B7B 100.5(8) . . . . ? C2B B3B B8B B7B 39.6(8) . . . . ? B3B B3B B8B B7B 138.1(7) 4_565 . . . ? B5B B3B B8B B7B 39.6(8) 4_565 . . . ? C1B B3B B8B B12B 63.7(8) . . . . ? C2B B3B B8B B12B 2.8(10) . . . . ? B7B B3B B8B B12B -36.8(7) . . . . ? B3B B3B B8B B12B 101.3(7) 4_565 . . . ? B5B B3B B8B B12B 2.8(10) 4_565 . . . ? C2B B7B B8B B3B -0.6(11) . . . 4_565 ? B3B B7B B8B B3B 38.4(8) . . . 4_565 ? B12B B7B B8B B3B -100.5(9) . . . 4_565 ? B11B B7B B8B B3B -61.5(11) . . . 4_565 ? B5B B7B B8B B3B -0.3(13) 4_565 . . 4_565 ? C2B B7B B8B B3B -39.0(8) . . . . ? B12B B7B B8B B3B -138.9(9) . . . . ? B11B B7B B8B B3B -99.9(8) . . . . ? B5B B7B B8B B3B -38.7(10) 4_565 . . . ? C2B B7B B8B B7B 63.2(13) . . . 4_565 ? B3B B7B B8B B7B 102.1(11) . . . 4_565 ? B12B B7B B8B B7B -36.8(10) . . . 4_565 ? B11B B7B B8B B7B 2.2(14) . . . 4_565 ? B5B B7B B8B B7B 63.5(14) 4_565 . . 4_565 ? C2B B7B B8B B12B 99.9(9) . . . . ? B3B B7B B8B B12B 138.9(9) . . . . ? B11B B7B B8B B12B 39.0(8) . . . . ? B5B B7B B8B B12B 100.2(11) 4_565 . . . ? C1B C2B B11B B5B 117(17) . . . 4_565 ? B3B C2B B11B B5B -178(100) . . . 4_565 ? B6B C2B B11B B5B 78(17) . . . 4_565 ? B7B C2B B11B B5B -141(17) . . . 4_565 ? C1B C2B B11B B7B -101.2(10) . . . . ? B3B C2B B11B B7B -36.2(8) . . . . ? B6B C2B B11B B7B -140.9(8) . . . . ? C1B C2B B11B B6B 39.7(9) . . . . ? B3B C2B B11B B6B 104.7(10) . . . . ? B7B C2B B11B B6B 140.9(8) . . . . ? C1B C2B B11B B11B 0.4(10) . . . 4_565 ? B3B C2B B11B B11B 65.3(9) . . . 4_565 ? B6B C2B B11B B11B -39.3(6) . . . 4_565 ? B7B C2B B11B B11B 101.5(5) . . . 4_565 ? C1B C2B B11B B12B -62.1(11) . . . . ? B3B C2B B11B B12B 2.8(11) . . . . ? B6B C2B B11B B12B -101.9(7) . . . . ? B7B C2B B11B B12B 39.0(6) . . . . ? B3B B7B B11B C2B 33.6(7) . . . . ? B8B B7B B11B C2B 96.3(10) . . . . ? B12B B7B B11B C2B 135.3(8) . . . . ? B5B B7B B11B C2B -2.4(9) 4_565 . . . ? C2B B7B B11B B5B 2.4(9) . . . 4_565 ? B3B B7B B11B B5B 36.0(8) . . . 4_565 ? B8B B7B B11B B5B 98.7(10) . . . 4_565 ? B12B B7B B11B B5B 137.7(9) . . . 4_565 ? C2B B7B B11B B6B -34.6(7) . . . . ? B3B B7B B11B B6B -1.0(9) . . . . ? B8B B7B B11B B6B 61.8(10) . . . . ? B12B B7B B11B B6B 100.8(7) . . . . ? B5B B7B B11B B6B -37.0(7) 4_565 . . . ? C2B B7B B11B B11B -97.7(6) . . . 4_565 ? B3B B7B B11B B11B -64.1(7) . . . 4_565 ? B8B B7B B11B B11B -1.4(9) . . . 4_565 ? B12B B7B B11B B11B 37.6(5) . . . 4_565 ? B5B B7B B11B B11B -100.1(6) 4_565 . . 4_565 ? C2B B7B B11B B12B -135.3(8) . . . . ? B3B B7B B11B B12B -101.7(8) . . . . ? B8B B7B B11B B12B -39.0(9) . . . . ? B5B B7B B11B B12B -137.7(9) 4_565 . . . ? C2B B6B B11B C2B -96.5(11) 4_565 . . . ? B5B B6B B11B C2B 3.9(12) 4_565 . . . ? B5B B6B B11B C2B -98.3(9) . . . . ? C1B B6B B11B C2B -36.6(7) . . . . ? B11B B6B B11B C2B -135.0(7) 4_565 . . . ? C2B B6B B11B B5B -100.4(9) 4_565 . . 4_565 ? C2B B6B B11B B5B -3.9(12) . . . 4_565 ? B5B B6B B11B B5B -102.2(14) . . . 4_565 ? C1B B6B B11B B5B -40.5(8) . . . 4_565 ? B11B B6B B11B B5B -138.9(9) 4_565 . . 4_565 ? C2B B6B B11B B7B -61.8(9) 4_565 . . . ? C2B B6B B11B B7B 34.7(8) . . . . ? B5B B6B B11B B7B 38.6(9) 4_565 . . . ? B5B B6B B11B B7B -63.6(10) . . . . ? C1B B6B B11B B7B -1.9(7) . . . . ? B11B B6B B11B B7B -100.3(6) 4_565 . . . ? C2B B6B B11B B11B 38.5(5) 4_565 . . 4_565 ? C2B B6B B11B B11B 135.0(7) . . . 4_565 ? B5B B6B B11B B11B 138.9(9) 4_565 . . 4_565 ? B5B B6B B11B B11B 36.7(7) . . . 4_565 ? C1B B6B B11B B11B 98.4(5) . . . 4_565 ? C2B B6B B11B B12B 1.2(10) 4_565 . . . ? C2B B6B B11B B12B 97.7(9) . . . . ? B5B B6B B11B B12B 101.6(10) 4_565 . . . ? B5B B6B B11B B12B -0.6(11) . . . . ? C1B B6B B11B B12B 61.1(7) . . . . ? B11B B6B B11B B12B -37.3(7) 4_565 . . . ? C2B B7B B12B B7B -62.0(11) . . . 4_565 ? B3B B7B B12B B7B -0.2(13) . . . 4_565 ? B8B B7B B12B B7B 36.4(9) . . . 4_565 ? B11B B7B B12B B7B -100.4(9) . . . 4_565 ? B5B B7B B12B B7B -63.8(12) 4_565 . . 4_565 ? C2B B7B B12B B8B -98.4(10) . . . . ? B3B B7B B12B B8B -36.6(8) . . . . ? B11B B7B B12B B8B -136.8(9) . . . . ? B5B B7B B12B B8B -100.2(10) 4_565 . . . ? C2B B7B B12B B11B 0.8(10) . . . 4_565 ? B3B B7B B12B B11B 62.6(9) . . . 4_565 ? B8B B7B B12B B11B 99.2(9) . . . 4_565 ? B11B B7B B12B B11B -37.6(6) . . . 4_565 ? B5B B7B B12B B11B -1.0(10) 4_565 . . 4_565 ? C2B B7B B12B B11B 38.4(7) . . . . ? B3B B7B B12B B11B 100.2(8) . . . . ? B8B B7B B12B B11B 136.8(9) . . . . ? B5B B7B B12B B11B 36.6(8) 4_565 . . . ? B3B B8B B12B B7B 102.0(9) 4_565 . . . ? B3B B8B B12B B7B 36.9(7) . . . . ? B7B B8B B12B B7B 138.9(11) 4_565 . . . ? B3B B8B B12B B7B -36.9(7) 4_565 . . 4_565 ? B3B B8B B12B B7B -102.0(9) . . . 4_565 ? B7B B8B B12B B7B -138.9(11) . . . 4_565 ? B3B B8B B12B B11B 1.2(8) 4_565 . . 4_565 ? B3B B8B B12B B11B -64.0(6) . . . 4_565 ? B7B B8B B12B B11B 38.0(6) 4_565 . . 4_565 ? B7B B8B B12B B11B -100.8(8) . . . 4_565 ? B3B B8B B12B B11B 64.0(6) 4_565 . . . ? B3B B8B B12B B11B -1.2(8) . . . . ? B7B B8B B12B B11B 100.8(8) 4_565 . . . ? B7B B8B B12B B11B -38.0(6) . . . . ? C2B B11B B12B B7B -38.8(7) . . . . ? B5B B11B B12B B7B -38.8(8) 4_565 . . . ? B6B B11B B12B B7B -100.6(7) . . . . ? B11B B11B B12B B7B -137.8(6) 4_565 . . . ? C2B B11B B12B B7B 61.5(9) . . . 4_565 ? B5B B11B B12B B7B 61.5(10) 4_565 . . 4_565 ? B7B B11B B12B B7B 100.3(10) . . . 4_565 ? B6B B11B B12B B7B -0.3(9) . . . 4_565 ? B11B B11B B12B B7B -37.5(5) 4_565 . . 4_565 ? C2B B11B B12B B8B -0.9(8) . . . . ? B5B B11B B12B B8B -0.9(9) 4_565 . . . ? B7B B11B B12B B8B 37.9(6) . . . . ? B6B B11B B12B B8B -62.6(7) . . . . ? B11B B11B B12B B8B -99.8(6) 4_565 . . . ? C2B B11B B12B B11B 98.9(7) . . . 4_565 ? B5B B11B B12B B11B 98.9(8) 4_565 . . 4_565 ? B7B B11B B12B B11B 137.8(6) . . . 4_565 ? B6B B11B B12B B11B 37.2(7) . . . 4_565 ? B6C C1C B3C C1C 33.8(16) . . . 4_565 ? B5C C1C B3C C1C 104.9(10) . . . 4_565 ? B4C C1C B3C C1C 139.3(9) . . . 4_565 ? C1C C1C B3C B8C -98.2(7) 4_565 . . . ? B6C C1C B3C B8C -64.4(14) . . . . ? B5C C1C B3C B8C 6.7(12) . . . . ? B4C C1C B3C B8C 41.1(10) . . . . ? C1C C1C B3C B4C -139.3(9) 4_565 . . . ? B6C C1C B3C B4C -105.5(15) . . . . ? B5C C1C B3C B4C -34.4(11) . . . . ? C1C C1C B3C B4C -35.0(8) 4_565 . . 4_565 ? B6C C1C B3C B4C -1.2(19) . . . 4_565 ? B5C C1C B3C B4C 70.0(14) . . . 4_565 ? B4C C1C B3C B4C 104.3(16) . . . 4_565 ? C1C C1C B4C B5C -104.7(8) 4_565 . . . ? B6C C1C B4C B5C -34.4(10) . . . . ? B3C C1C B4C B5C -144.1(12) . . . . ? C1C C1C B4C B3C 39.4(8) 4_565 . . . ? B6C C1C B4C B3C 109.7(12) . . . . ? B5C C1C B4C B3C 144.1(12) . . . . ? C1C C1C B4C B8C 0.2(14) 4_565 . . . ? B6C C1C B4C B8C 70.5(15) . . . . ? B3C C1C B4C B8C -39.2(13) . . . . ? B5C C1C B4C B8C 104.9(13) . . . . ? C1C C1C B4C B9C -62.4(10) 4_565 . . . ? B6C C1C B4C B9C 7.9(15) . . . . ? B3C C1C B4C B9C -101.9(13) . . . . ? B5C C1C B4C B9C 42.3(9) . . . . ? C1C B3C B4C C1C -32.1(10) 4_565 . . . ? B8C B3C B4C C1C -134.0(13) . . . . ? B4C B3C B4C C1C -93.4(14) 4_565 . . . ? C1C B3C B4C B5C 0.0(16) 4_565 . . . ? C1C B3C B4C B5C 32.2(11) . . . . ? B8C B3C B4C B5C -101.8(14) . . . . ? B4C B3C B4C B5C -61.3(18) 4_565 . . . ? C1C B3C B4C B8C 101.8(13) 4_565 . . . ? C1C B3C B4C B8C 134.0(13) . . . . ? B4C B3C B4C B8C 40.5(15) 4_565 . . . ? C1C B3C B4C B9C 64.3(16) 4_565 . . . ? C1C B3C B4C B9C 96.4(13) . . . . ? B8C B3C B4C B9C -37.5(12) . . . . ? B4C B3C B4C B9C 3(2) 4_565 . . . ? C1C C1C B5C B4C 104.8(8) 4_565 . . . ? B6C C1C B5C B4C 145.1(11) . . . . ? B3C C1C B5C B4C 34.6(10) . . . . ? C1C C1C B5C B6C -40.3(8) 4_565 . . . ? B3C C1C B5C B6C -110.5(12) . . . . ? B4C C1C B5C B6C -145.1(11) . . . . ? C1C C1C B5C B10C 2.8(13) 4_565 . . . ? B6C C1C B5C B10C 43.1(12) . . . . ? B3C C1C B5C B10C -67.4(15) . . . . ? B4C C1C B5C B10C -102.0(13) . . . . ? C1C C1C B5C B9C 62.3(11) 4_565 . . . ? B6C C1C B5C B9C 102.6(12) . . . . ? B3C C1C B5C B9C -7.8(15) . . . . ? B4C C1C B5C B9C -42.4(11) . . . . ? B3C B4C B5C C1C -31.9(10) . . . . ? B8C B4C B5C C1C -94.5(12) . . . . ? B9C B4C B5C C1C -131.6(11) . . . . ? C1C B4C B5C B6C 30.8(11) . . . . ? B3C B4C B5C B6C -1.1(16) . . . . ? B8C B4C B5C B6C -63.6(15) . . . . ? B9C B4C B5C B6C -100.8(12) . . . . ? C1C B4C B5C B10C 95.8(13) . . . . ? B3C B4C B5C B10C 63.8(15) . . . . ? B8C B4C B5C B10C 1.3(16) . . . . ? B9C B4C B5C B10C -35.9(10) . . . . ? C1C B4C B5C B9C 131.6(11) . . . . ? B3C B4C B5C B9C 99.7(13) . . . . ? B8C B4C B5C B9C 37.1(11) . . . . ? B3C C1C B6C C1C -33.9(15) . . . 4_565 ? B5C C1C B6C C1C -138.3(8) . . . 4_565 ? B4C C1C B6C C1C -104.4(11) . . . 4_565 ? C1C C1C B6C B5C 138.3(8) 4_565 . . . ? B3C C1C B6C B5C 104.4(13) . . . . ? B4C C1C B6C B5C 33.9(11) . . . . ? C1C C1C B6C B5C 35.7(7) 4_565 . . 4_565 ? B3C C1C B6C B5C 1.8(18) . . . 4_565 ? B5C C1C B6C B5C -102.6(14) . . . 4_565 ? B4C C1C B6C B5C -68.8(14) . . . 4_565 ? C1C C1C B6C B10C 96.5(7) 4_565 . . . ? B3C C1C B6C B10C 62.6(14) . . . . ? B5C C1C B6C B10C -41.8(9) . . . . ? B4C C1C B6C B10C -8.0(13) . . . . ? C1C B5C B6C C1C 33.0(10) . . . 4_565 ? B4C B5C B6C C1C 1.6(15) . . . 4_565 ? B10C B5C B6C C1C -97.8(13) . . . 4_565 ? B9C B5C B6C C1C -63.0(16) . . . 4_565 ? B4C B5C B6C C1C -31.4(11) . . . . ? B10C B5C B6C C1C -130.8(13) . . . . ? B9C B5C B6C C1C -96.0(13) . . . . ? C1C B5C B6C B5C 93.9(15) . . . 4_565 ? B4C B5C B6C B5C 62.6(19) . . . 4_565 ? B10C B5C B6C B5C -36.9(15) . . . 4_565 ? B9C B5C B6C B5C -2(2) . . . 4_565 ? C1C B5C B6C B10C 130.8(13) . . . . ? B4C B5C B6C B10C 99.5(14) . . . . ? B9C B5C B6C B10C 34.8(13) . . . . ? C1C B3C B8C B4C 40.1(9) 4_565 . . 4_565 ? C1C B3C B8C B4C 95.3(11) . . . 4_565 ? B4C B3C B8C B4C 135.3(16) . . . 4_565 ? C1C B3C B8C B4C -95.3(11) 4_565 . . . ? C1C B3C B8C B4C -40.1(9) . . . . ? B4C B3C B8C B4C -135.3(16) 4_565 . . . ? C1C B3C B8C B9C -57.8(9) 4_565 . . . ? C1C B3C B8C B9C -2.6(11) . . . . ? B4C B3C B8C B9C 37.5(9) . . . . ? B4C B3C B8C B9C -97.8(12) 4_565 . . . ? C1C B3C B8C B9C 2.6(11) 4_565 . . 4_565 ? C1C B3C B8C B9C 57.8(9) . . . 4_565 ? B4C B3C B8C B9C 97.8(12) . . . 4_565 ? B4C B3C B8C B9C -37.5(9) 4_565 . . 4_565 ? C1C B4C B8C B3C 39.2(11) . . . . ? B5C B4C B8C B3C 100.9(13) . . . . ? B9C B4C B8C B3C 138.1(12) . . . . ? C1C B4C B8C B4C 0(2) . . . 4_565 ? B5C B4C B8C B4C 61.5(19) . . . 4_565 ? B3C B4C B8C B4C -39.5(14) . . . 4_565 ? B9C B4C B8C B4C 98.7(15) . . . 4_565 ? C1C B4C B8C B9C -99.0(13) . . . . ? B5C B4C B8C B9C -37.2(11) . . . . ? B3C B4C B8C B9C -138.1(12) . . . . ? C1C B4C B8C B9C -63.1(16) . . . 4_565 ? B5C B4C B8C B9C -1.3(16) . . . 4_565 ? B3C B4C B8C B9C -102.3(13) . . . 4_565 ? B9C B4C B8C B9C 35.9(11) . . . 4_565 ? C1C B5C B9C B10C -96.9(13) . . . . ? B4C B5C B9C B10C -138.4(12) . . . . ? B6C B5C B9C B10C -36.4(14) . . . . ? C1C B5C B9C B9C -59.1(10) . . . 4_565 ? B4C B5C B9C B9C -100.7(7) . . . 4_565 ? B6C B5C B9C B9C 1.3(14) . . . 4_565 ? B10C B5C B9C B9C 37.7(8) . . . 4_565 ? C1C B5C B9C B4C 41.6(10) . . . . ? B6C B5C B9C B4C 102.0(14) . . . . ? B10C B5C B9C B4C 138.4(12) . . . . ? C1C B5C B9C B8C 5.7(14) . . . . ? B4C B5C B9C B8C -35.9(9) . . . . ? B6C B5C B9C B8C 66.1(16) . . . . ? B10C B5C B9C B8C 102.5(11) . . . . ? C1C B4C B9C B10C -4.1(14) . . . . ? B5C B4C B9C B10C 37.4(10) . . . . ? B3C B4C B9C B10C -65.2(14) . . . . ? B8C B4C B9C B10C -101.8(12) . . . . ? C1C B4C B9C B9C 59.2(10) . . . 4_565 ? B5C B4C B9C B9C 100.7(7) . . . 4_565 ? B3C B4C B9C B9C -1.8(12) . . . 4_565 ? B8C B4C B9C B9C -38.5(8) . . . 4_565 ? C1C B4C B9C B5C -41.5(10) . . . . ? B3C B4C B9C B5C -102.5(12) . . . . ? B8C B4C B9C B5C -139.2(11) . . . . ? C1C B4C B9C B8C 97.7(12) . . . . ? B5C B4C B9C B8C 139.2(11) . . . . ? B3C B4C B9C B8C 36.7(12) . . . . ? B3C B8C B9C B10C 62.1(13) . . . . ? B4C B8C B9C B10C -0.9(17) 4_565 . . . ? B4C B8C B9C B10C 99.6(12) . . . . ? B9C B8C B9C B10C -38.1(13) 4_565 . . . ? B3C B8C B9C B9C 100.2(9) . . . 4_565 ? B4C B8C B9C B9C 37.2(7) 4_565 . . 4_565 ? B4C B8C B9C B9C 137.7(10) . . . 4_565 ? B3C B8C B9C B5C -2.0(13) . . . . ? B4C B8C B9C B5C -65.0(14) 4_565 . . . ? B4C B8C B9C B5C 35.5(10) . . . . ? B9C B8C B9C B5C -102.2(10) 4_565 . . . ? B3C B8C B9C B4C -37.5(9) . . . . ? B4C B8C B9C B4C -100.5(16) 4_565 . . . ? B9C B8C B9C B4C -137.7(10) 4_565 . . . ? B5C B9C B10C B9C 137.9(10) . . . 4_565 ? B4C B9C B10C B9C 101.5(10) . . . 4_565 ? B8C B9C B10C B9C 38.8(14) . . . 4_565 ? B9C B9C B10C B5C -38.7(8) 4_565 . . 4_565 ? B5C B9C B10C B5C 99.2(16) . . . 4_565 ? B4C B9C B10C B5C 62.8(15) . . . 4_565 ? B8C B9C B10C B5C 0.1(18) . . . 4_565 ? B9C B9C B10C B5C -137.9(10) 4_565 . . . ? B4C B9C B10C B5C -36.3(10) . . . . ? B8C B9C B10C B5C -99.0(13) . . . . ? B9C B9C B10C B6C -102.0(10) 4_565 . . . ? B5C B9C B10C B6C 35.9(10) . . . . ? B4C B9C B10C B6C -0.4(13) . . . . ? B8C B9C B10C B6C -63.1(14) . . . . ? C1C B5C B10C B9C 98.8(12) . . . . ? B4C B5C B10C B9C 37.3(11) . . . . ? B6C B5C B10C B9C 140.0(14) . . . . ? C1C B5C B10C B9C 60.8(17) . . . 4_565 ? B4C B5C B10C B9C -0.7(17) . . . 4_565 ? B6C B5C B10C B9C 102.0(15) . . . 4_565 ? B9C B5C B10C B9C -38.0(12) . . . 4_565 ? C1C B5C B10C B5C -4(2) . . . 4_565 ? B4C B5C B10C B5C -65.8(18) . . . 4_565 ? B6C B5C B10C B5C 36.9(15) . . . 4_565 ? B9C B5C B10C B5C -103.2(15) . . . 4_565 ? C1C B5C B10C B6C -41.2(12) . . . . ? B4C B5C B10C B6C -102.7(14) . . . . ? B9C B5C B10C B6C -140.0(14) . . . . ? C1C B6C B10C B9C 59.5(10) 4_565 . . . ? C1C B6C B10C B9C 4.8(12) . . . . ? B5C B6C B10C B9C -36.9(10) . . . . ? B5C B6C B10C B9C 101.2(13) 4_565 . . . ? C1C B6C B10C B9C -4.8(12) 4_565 . . 4_565 ? C1C B6C B10C B9C -59.5(10) . . . 4_565 ? B5C B6C B10C B9C -101.2(13) . . . 4_565 ? B5C B6C B10C B9C 36.9(10) 4_565 . . 4_565 ? C1C B6C B10C B5C -41.7(9) 4_565 . . 4_565 ? C1C B6C B10C B5C -96.4(12) . . . 4_565 ? B5C B6C B10C B5C -138.1(17) . . . 4_565 ? C1C B6C B10C B5C 96.4(12) 4_565 . . . ? C1C B6C B10C B5C 41.7(9) . . . . ? B5C B6C B10C B5C 138.1(17) 4_565 . . . ? C66 C61 C62 C63 75.9(16) . . . . ? C61 C62 C63 C64 -76.4(16) . . . . ? C62 C63 C64 C65 78.6(14) . . . . ? C63 C64 C65 C66 -79.7(15) . . . . ? C64 C65 C66 C61 79.0(14) . . . . ? C62 C61 C66 C65 -77.4(14) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O2 0.85 1.86 2.701(6) 171.7 . O2 H2 O3 0.85 1.88 2.722(7) 174.1 . O2 H2' O1 0.85 1.85 2.701(6) 174.0 . O3 H3 O4 0.85 1.85 2.688(6) 166.4 . O3 H3' O2 0.85 1.87 2.722(7) 176.3 . O4 H4 O5 0.85 1.81 2.654(6) 173.9 . O4 H4' O3 0.85 1.84 2.688(6) 174.3 . O5 H5 O5 0.85 1.82 2.657(7) 170.3 4_565 O5 H5' O4 0.85 1.81 2.654(6) 171.8 . _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 65.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.065 _refine_diff_density_min -0.444 _refine_diff_density_rms 0.124 data_Complex2 _database_code_depnum_ccdc_archive 'CCDC 685280' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C77 H98 O7, 3.75(C7 H8)' _chemical_formula_sum 'C103.25 H128 O7' _chemical_formula_weight 1481.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.946(3) _cell_length_b 18.816(2) _cell_length_c 30.047(3) _cell_angle_alpha 95.586(9) _cell_angle_beta 90.174(11) _cell_angle_gamma 108.796(12) _cell_volume 9021(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 69434 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 64.99 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.091 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3214 _exptl_absorpt_coefficient_mu 0.510 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.90704 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET) (compiled Jan 12 2007,17:49:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini-R Ultra, Ruby CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4738 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 142954 _diffrn_reflns_av_R_equivalents 0.0307 _diffrn_reflns_av_sigmaI/netI 0.0199 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 65.00 _reflns_number_total 29877 _reflns_number_gt 22924 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET) (compiled Jan 12 2007,17:49:11) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET) (compiled Jan 12 2007,17:49:11) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET) (compiled Jan 12 2007,17:49:11) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+8.8000P] 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 29877 _refine_ls_number_parameters 2040 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0979 _refine_ls_R_factor_gt 0.0810 _refine_ls_wR_factor_ref 0.2510 _refine_ls_wR_factor_gt 0.2338 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.39762(12) 0.69292(11) 0.25358(6) 0.0451(5) Uani 1 1 d . . . H1A H 0.3558 0.7044 0.2462 0.068 Uiso 1 1 calc R . . C11A C 0.40267(17) 0.63228(16) 0.22472(9) 0.0411(6) Uani 1 1 d . . . C12A C 0.37388(16) 0.62292(16) 0.18011(9) 0.0413(6) Uani 1 1 d . . . C13A C 0.37682(17) 0.55885(16) 0.15373(9) 0.0424(6) Uani 1 1 d . . . H13A H 0.3556 0.5507 0.1237 0.051 Uiso 1 1 calc R . . C14A C 0.40917(17) 0.50622(16) 0.16902(9) 0.0433(6) Uani 1 1 d . . . C15A C 0.44099(18) 0.52083(17) 0.21299(10) 0.0445(6) Uani 1 1 d . . . H15A H 0.4658 0.4871 0.2241 0.053 Uiso 1 1 calc R . . C16A C 0.43785(17) 0.58306(16) 0.24129(9) 0.0419(6) Uani 1 1 d . . . C10A C 0.4075(2) 0.43549(17) 0.13835(10) 0.0494(7) Uani 1 1 d . . . C17A C 0.4531(3) 0.3892(2) 0.15987(12) 0.0655(9) Uani 1 1 d . . . H17A H 0.4279 0.3747 0.1883 0.098 Uiso 1 1 calc R . . H17B H 0.5120 0.4195 0.1654 0.098 Uiso 1 1 calc R . . H17C H 0.4489 0.3438 0.1398 0.098 Uiso 1 1 calc R . . C18A C 0.3160(2) 0.38701(19) 0.12879(11) 0.0585(8) Uani 1 1 d . . . H18A H 0.2888 0.3748 0.1571 0.088 Uiso 1 1 calc R . . H18B H 0.3133 0.3402 0.1105 0.088 Uiso 1 1 calc R . . H18C H 0.2873 0.4150 0.1127 0.088 Uiso 1 1 calc R . . C19A C 0.4482(2) 0.45717(19) 0.09364(11) 0.0586(8) Uani 1 1 d . . . H19A H 0.4195 0.4870 0.0792 0.088 Uiso 1 1 calc R . . H19B H 0.4438 0.4112 0.0740 0.088 Uiso 1 1 calc R . . H19C H 0.5071 0.4870 0.0993 0.088 Uiso 1 1 calc R . . C1A C 0.34384(17) 0.68091(16) 0.16028(9) 0.0420(6) Uani 1 1 d . . . H1AA H 0.3702 0.7305 0.1777 0.050 Uiso 1 1 calc R . . H1AB H 0.3632 0.6851 0.1293 0.050 Uiso 1 1 calc R . . O2A O 0.25841(13) 0.71996(13) 0.23437(7) 0.0525(5) Uani 1 1 d . . . H2A H 0.2366 0.7493 0.2484 0.079 Uiso 1 1 calc R . . C21A C 0.20987(18) 0.68452(16) 0.19650(9) 0.0437(6) Uani 1 1 d . . . C22A C 0.12433(18) 0.66943(16) 0.19541(9) 0.0443(6) Uani 1 1 d . . . C23A C 0.07893(19) 0.63433(17) 0.15606(10) 0.0469(7) Uani 1 1 d . . . H23A H 0.0202 0.6241 0.1551 0.056 Uiso 1 1 calc R . . C24A C 0.11662(19) 0.61382(17) 0.11815(10) 0.0465(7) Uani 1 1 d . . . C25A C 0.20269(18) 0.62944(16) 0.12099(9) 0.0437(6) Uani 1 1 d . . . H25A H 0.2298 0.6157 0.0955 0.052 Uiso 1 1 calc R . . C26A C 0.25038(18) 0.66410(16) 0.15927(9) 0.0419(6) Uani 1 1 d . . . C20A C 0.0671(2) 0.5768(2) 0.07448(10) 0.0561(8) Uani 1 1 d . . . C27A C -0.0253(3) 0.5502(3) 0.08008(14) 0.1034(18) Uani 1 1 d . . . H27A H -0.0435 0.5934 0.0899 0.155 Uiso 1 1 calc R . . H27B H -0.0392 0.5141 0.1026 0.155 Uiso 1 1 calc R . . H27C H -0.0536 0.5256 0.0515 0.155 Uiso 1 1 calc R . . C28A C 0.0940(3) 0.6292(3) 0.03835(14) 0.0977(16) Uani 1 1 d . . . H28A H 0.0783 0.6745 0.0461 0.147 Uiso 1 1 calc R . . H28B H 0.0665 0.6035 0.0098 0.147 Uiso 1 1 calc R . . H28C H 0.1546 0.6436 0.0358 0.147 Uiso 1 1 calc R . . C29A C 0.0888(3) 0.5033(3) 0.05947(15) 0.0881(13) Uani 1 1 d . . . H29A H 0.0576 0.4786 0.0316 0.132 Uiso 1 1 calc R . . H29B H 0.0735 0.4688 0.0828 0.132 Uiso 1 1 calc R . . H29C H 0.1488 0.5164 0.0547 0.132 Uiso 1 1 calc R . . C2A C 0.07893(19) 0.68950(18) 0.23584(10) 0.0481(7) Uani 1 1 d . . . H2AA H 0.0223 0.6521 0.2352 0.058 Uiso 1 1 calc R . . H2AB H 0.1088 0.6853 0.2633 0.058 Uiso 1 1 calc R . . O3A O 0.20080(12) 0.81880(13) 0.28065(6) 0.0510(5) Uani 1 1 d . . . H3A H 0.2046 0.8334 0.3081 0.076 Uiso 1 1 calc R . . C31A C 0.13116(17) 0.82940(17) 0.26174(9) 0.0435(6) Uani 1 1 d . . . C32A C 0.12190(18) 0.90073(18) 0.26665(9) 0.0450(7) Uani 1 1 d . . . C33A C 0.05253(17) 0.90934(18) 0.24647(9) 0.0451(7) Uani 1 1 d . . . H33A H 0.0456 0.9577 0.2497 0.054 Uiso 1 1 calc R . . C34A C -0.00814(18) 0.84956(18) 0.22148(9) 0.0458(7) Uani 1 1 d . . . C35A C 0.00306(18) 0.77942(18) 0.21846(9) 0.0454(7) Uani 1 1 d . . . H35A H -0.0375 0.7378 0.2021 0.055 Uiso 1 1 calc R . . C36A C 0.07127(18) 0.76768(17) 0.23843(9) 0.0447(7) Uani 1 1 d . . . C30A C -0.08317(18) 0.86350(19) 0.19962(10) 0.0500(7) Uani 1 1 d . . . C37A C -0.1441(2) 0.7910(2) 0.17557(11) 0.0596(8) Uani 1 1 d . . . H37A H -0.1911 0.8022 0.1624 0.089 Uiso 1 1 calc R . . H37B H -0.1647 0.7538 0.1971 0.089 Uiso 1 1 calc R . . H37C H -0.1153 0.7705 0.1519 0.089 Uiso 1 1 calc R . . C38A C -0.1310(2) 0.8939(2) 0.23621(11) 0.0588(8) Uani 1 1 d . . . H38A H -0.0949 0.9428 0.2504 0.088 Uiso 1 1 calc R . . H38B H -0.1476 0.8582 0.2588 0.088 Uiso 1 1 calc R . . H38C H -0.1808 0.9001 0.2227 0.088 Uiso 1 1 calc R . . C39A C -0.0528(2) 0.9212(2) 0.16557(12) 0.0640(9) Uani 1 1 d . . . H39A H -0.0134 0.9679 0.1805 0.096 Uiso 1 1 calc R . . H39B H -0.1005 0.9321 0.1530 0.096 Uiso 1 1 calc R . . H39C H -0.0250 0.9006 0.1415 0.096 Uiso 1 1 calc R . . C3A C 0.18485(18) 0.96744(18) 0.29403(9) 0.0472(7) Uani 1 1 d . . . H3AA H 0.2380 0.9568 0.2970 0.057 Uiso 1 1 calc R . . H3AB H 0.1958 1.0128 0.2778 0.057 Uiso 1 1 calc R . . O4A O 0.16561(14) 0.86864(12) 0.36055(7) 0.0525(5) Uani 1 1 d . . . H4A H 0.1692 0.8482 0.3838 0.079 Uiso 1 1 calc R . . C41A C 0.14486(18) 0.93264(18) 0.37186(10) 0.0473(7) Uani 1 1 d . . . C42A C 0.11238(18) 0.94463(18) 0.41360(9) 0.0486(7) Uani 1 1 d . . . C43A C 0.09586(19) 1.01186(19) 0.42369(10) 0.0524(7) Uani 1 1 d . . . H43A H 0.0748 1.0209 0.4522 0.063 Uiso 1 1 calc R . . C44A C 0.1086(2) 1.0665(2) 0.39416(10) 0.0543(8) Uani 1 1 d . . . C45A C 0.13756(19) 1.05003(19) 0.35212(10) 0.0503(7) Uani 1 1 d . . . H45A H 0.1454 1.0856 0.3308 0.060 Uiso 1 1 calc R . . C46A C 0.15520(17) 0.98391(17) 0.34038(9) 0.0466(7) Uani 1 1 d . . . C40A C 0.0937(2) 1.1415(2) 0.40798(12) 0.0659(9) Uani 1 1 d . . . C47A C 0.1011(7) 1.1889(4) 0.37047(19) 0.166(4) Uani 1 1 d . . . H47A H 0.0535 1.1660 0.3493 0.249 Uiso 1 1 calc R . . H47B H 0.1530 1.1924 0.3551 0.249 Uiso 1 1 calc R . . H47C H 0.1018 1.2395 0.3822 0.249 Uiso 1 1 calc R . . C48A C 0.0145(5) 1.1300(4) 0.4300(4) 0.200(5) Uani 1 1 d . . . H48A H -0.0316 1.1088 0.4078 0.300 Uiso 1 1 calc R . . H48B H 0.0125 1.1784 0.4443 0.300 Uiso 1 1 calc R . . H48C H 0.0095 1.0949 0.4527 0.300 Uiso 1 1 calc R . . C49A C 0.1609(5) 1.1855(3) 0.4449(2) 0.143(3) Uani 1 1 d . . . H49A H 0.1499 1.2316 0.4567 0.214 Uiso 1 1 calc R . . H49B H 0.2163 1.1988 0.4321 0.214 Uiso 1 1 calc R . . H49C H 0.1590 1.1538 0.4692 0.214 Uiso 1 1 calc R . . C4A C 0.09336(19) 0.88522(19) 0.44656(9) 0.0498(7) Uani 1 1 d . . . H4AA H 0.0494 0.8924 0.4664 0.060 Uiso 1 1 calc R . . H4AB H 0.0705 0.8347 0.4296 0.060 Uiso 1 1 calc R . . O5A O 0.19135(14) 0.79186(13) 0.42433(7) 0.0537(5) Uani 1 1 d . . . H5A H 0.2297 0.7741 0.4172 0.081 Uiso 1 1 calc R . . C51A C 0.21432(19) 0.83923(17) 0.46371(9) 0.0464(7) Uani 1 1 d . . . C52A C 0.28145(18) 0.83975(17) 0.49057(9) 0.0464(7) Uani 1 1 d . . . C53A C 0.30045(19) 0.88910(18) 0.52965(10) 0.0486(7) Uani 1 1 d . . . H53A H 0.3458 0.8894 0.5484 0.058 Uiso 1 1 calc R . . C54A C 0.25640(19) 0.93788(18) 0.54245(10) 0.0502(7) Uani 1 1 d . . . C55A C 0.18989(19) 0.93484(18) 0.51471(10) 0.0498(7) Uani 1 1 d . . . H55A H 0.1583 0.9673 0.5229 0.060 Uiso 1 1 calc R . . C56A C 0.16715(19) 0.88632(17) 0.47532(9) 0.0473(7) Uani 1 1 d . . . C50A C 0.2820(2) 0.9962(2) 0.58396(10) 0.0578(8) Uani 1 1 d . . . C57A C 0.3409(3) 0.9785(3) 0.61607(13) 0.0856(13) Uani 1 1 d . . . H57A H 0.3152 0.9274 0.6246 0.128 Uiso 1 1 calc R . . H57B H 0.3520 1.0149 0.6429 0.128 Uiso 1 1 calc R . . H57C H 0.3934 0.9819 0.6014 0.128 Uiso 1 1 calc R . . C58A C 0.3239(5) 1.0725(3) 0.56742(15) 0.137(3) Uani 1 1 d . . . H58A H 0.3775 1.0736 0.5548 0.205 Uiso 1 1 calc R . . H58B H 0.3334 1.1121 0.5925 0.205 Uiso 1 1 calc R . . H58C H 0.2880 1.0812 0.5443 0.205 Uiso 1 1 calc R . . C59A C 0.2056(3) 0.9973(3) 0.61042(13) 0.0834(12) Uani 1 1 d . . . H59A H 0.1789 0.9475 0.6207 0.125 Uiso 1 1 calc R . . H59B H 0.1661 1.0097 0.5913 0.125 Uiso 1 1 calc R . . H59C H 0.2229 1.0353 0.6364 0.125 Uiso 1 1 calc R . . C5A C 0.33486(19) 0.79087(18) 0.47723(10) 0.0512(7) Uani 1 1 d . . . H5AA H 0.3835 0.8057 0.4985 0.061 Uiso 1 1 calc R . . H5AB H 0.3564 0.8025 0.4473 0.061 Uiso 1 1 calc R . . O6A O 0.27412(14) 0.69677(12) 0.39672(7) 0.0512(5) Uani 1 1 d . . . H6A H 0.2824 0.6691 0.3748 0.077 Uiso 1 1 calc R . . C61A C 0.26929(19) 0.66097(18) 0.43497(10) 0.0497(7) Uani 1 1 d . . . C62A C 0.2398(2) 0.58226(19) 0.43286(11) 0.0560(8) Uani 1 1 d . . . C63A C 0.2314(2) 0.5503(2) 0.47291(12) 0.0647(9) Uani 1 1 d . . . H63A H 0.2106 0.4969 0.4721 0.078 Uiso 1 1 calc R . . C64A C 0.2522(2) 0.5935(2) 0.51460(12) 0.0646(9) Uani 1 1 d . . . C65A C 0.2838(2) 0.6708(2) 0.51460(11) 0.0581(8) Uani 1 1 d . . . H65A H 0.2996 0.7012 0.5424 0.070 Uiso 1 1 calc R . . C66A C 0.29348(19) 0.70582(18) 0.47560(10) 0.0500(7) Uani 1 1 d . . . C60A C 0.2396(4) 0.5541(3) 0.55762(14) 0.0858(13) Uani 1 1 d . . . C67A C 0.2678(4) 0.6105(3) 0.59943(14) 0.0966(16) Uani 1 1 d . . . H67A H 0.3270 0.6394 0.5977 0.145 Uiso 1 1 calc R . . H67B H 0.2595 0.5831 0.6261 0.145 Uiso 1 1 calc R . . H67C H 0.2350 0.6450 0.6013 0.145 Uiso 1 1 calc R . . C68A C 0.1459(4) 0.5131(3) 0.56184(18) 0.1096(18) Uani 1 1 d . . . H68A H 0.1257 0.4739 0.5367 0.164 Uiso 1 1 calc R . . H68B H 0.1154 0.5494 0.5615 0.164 Uiso 1 1 calc R . . H68C H 0.1367 0.4899 0.5900 0.164 Uiso 1 1 calc R . . C69A C 0.2854(5) 0.4976(4) 0.55537(18) 0.123(2) Uani 1 1 d . . . H69A H 0.3441 0.5226 0.5492 0.184 Uiso 1 1 calc R . . H69B H 0.2602 0.4572 0.5314 0.184 Uiso 1 1 calc R . . H69C H 0.2819 0.4761 0.5840 0.184 Uiso 1 1 calc R . . C6A C 0.2210(2) 0.53441(19) 0.38821(12) 0.0603(8) Uani 1 1 d . . . H6AA H 0.1984 0.5606 0.3669 0.072 Uiso 1 1 calc R . . H6AB H 0.1772 0.4859 0.3920 0.072 Uiso 1 1 calc R . . O7A O 0.32687(14) 0.62470(12) 0.32729(7) 0.0503(5) Uani 1 1 d . . . H7A H 0.3559 0.6431 0.3060 0.075 Uiso 1 1 calc R . . C71A C 0.3475(2) 0.56311(18) 0.33875(10) 0.0523(7) Uani 1 1 d . . . C72A C 0.4167(2) 0.54725(18) 0.32114(10) 0.0518(7) Uani 1 1 d . . . C73A C 0.4338(3) 0.4851(2) 0.33401(11) 0.0621(9) Uani 1 1 d . . . H73A H 0.4807 0.4737 0.3220 0.075 Uiso 1 1 calc R . . C74A C 0.3856(3) 0.4383(2) 0.36380(13) 0.0747(11) Uani 1 1 d . . . C75A C 0.3173(3) 0.4569(2) 0.38052(13) 0.0716(10) Uani 1 1 d . . . H75A H 0.2836 0.4264 0.4012 0.086 Uiso 1 1 calc R . . C76A C 0.2962(2) 0.51812(18) 0.36832(11) 0.0580(8) Uani 1 1 d . . . C70A C 0.4062(4) 0.3696(3) 0.37716(15) 0.0946(15) Uani 1 1 d . . . C77A C 0.3668(7) 0.3414(4) 0.41809(19) 0.165(4) Uani 1 1 d . . . H77A H 0.3895 0.3795 0.4435 0.248 Uiso 1 1 calc R . . H77B H 0.3782 0.2949 0.4231 0.248 Uiso 1 1 calc R . . H77C H 0.3065 0.3310 0.4150 0.248 Uiso 1 1 calc R . . C78A C 0.3786(6) 0.3068(3) 0.33881(19) 0.139(3) Uani 1 1 d . . . H78A H 0.3973 0.2647 0.3454 0.208 Uiso 1 1 calc R . . H78B H 0.4030 0.3260 0.3111 0.208 Uiso 1 1 calc R . . H78C H 0.3176 0.2893 0.3353 0.208 Uiso 1 1 calc R . . C79A C 0.5019(5) 0.3885(4) 0.3827(4) 0.200(5) Uani 1 1 d . . . H79A H 0.5242 0.4315 0.4055 0.300 Uiso 1 1 calc R . . H79B H 0.5277 0.4014 0.3541 0.300 Uiso 1 1 calc R . . H79C H 0.5145 0.3446 0.3919 0.300 Uiso 1 1 calc R . . C7A C 0.47367(19) 0.59643(18) 0.28902(9) 0.0472(7) Uani 1 1 d . . . H7AA H 0.4847 0.6501 0.3002 0.057 Uiso 1 1 calc R . . H7AB H 0.5277 0.5866 0.2889 0.057 Uiso 1 1 calc R . . O1B O 0.29496(12) 0.81164(11) 0.11349(6) 0.0428(4) Uani 1 1 d . . . H1B H 0.3407 0.8112 0.1030 0.064 Uiso 1 1 calc R . . C11B C 0.25122(17) 0.83585(15) 0.08271(9) 0.0400(6) Uani 1 1 d . . . C12B C 0.26232(17) 0.82318(15) 0.03713(9) 0.0400(6) Uani 1 1 d . . . C13B C 0.22105(17) 0.85310(16) 0.00760(9) 0.0429(6) Uani 1 1 d . . . H13B H 0.2295 0.8460 -0.0235 0.051 Uiso 1 1 calc R . . C14B C 0.16806(17) 0.89291(16) 0.02205(10) 0.0438(6) Uani 1 1 d . . . C15B C 0.15426(17) 0.89895(16) 0.06780(10) 0.0448(6) Uani 1 1 d . . . H15B H 0.1156 0.9232 0.0783 0.054 Uiso 1 1 calc R . . C16B C 0.19448(17) 0.87105(16) 0.09856(9) 0.0419(6) Uani 1 1 d . . . C10B C 0.12454(19) 0.92838(19) -0.01032(11) 0.0509(7) Uani 1 1 d . . . C17B C 0.1543(2) 0.9218(2) -0.05802(11) 0.0606(8) Uani 1 1 d . . . H17D H 0.1404 0.8684 -0.0693 0.091 Uiso 1 1 calc R . . H17E H 0.2148 0.9463 -0.0581 0.091 Uiso 1 1 calc R . . H17F H 0.1267 0.9466 -0.0773 0.091 Uiso 1 1 calc R . . C18B C 0.0307(2) 0.8882(2) -0.01085(13) 0.0654(9) Uani 1 1 d . . . H18D H 0.0186 0.8349 -0.0219 0.098 Uiso 1 1 calc R . . H18E H 0.0025 0.9118 -0.0306 0.098 Uiso 1 1 calc R . . H18F H 0.0106 0.8921 0.0195 0.098 Uiso 1 1 calc R . . C19B C 0.1442(2) 1.0124(2) 0.00537(13) 0.0642(9) Uani 1 1 d . . . H19D H 0.1211 1.0180 0.0349 0.096 Uiso 1 1 calc R . . H19E H 0.1193 1.0359 -0.0161 0.096 Uiso 1 1 calc R . . H19F H 0.2048 1.0372 0.0073 0.096 Uiso 1 1 calc R . . C1B C 0.31705(17) 0.77782(16) 0.01897(9) 0.0421(6) Uani 1 1 d . . . H1BA H 0.3172 0.7406 0.0401 0.051 Uiso 1 1 calc R . . H1BB H 0.2917 0.7492 -0.0098 0.051 Uiso 1 1 calc R . . O2B O 0.44373(13) 0.81370(13) 0.08602(6) 0.0517(5) Uani 1 1 d . . . H2B H 0.4849 0.8098 0.1000 0.078 Uiso 1 1 calc R . . C21B C 0.46813(18) 0.83877(16) 0.04486(9) 0.0435(6) Uani 1 1 d . . . C22B C 0.55127(18) 0.87782(17) 0.03734(10) 0.0458(7) Uani 1 1 d . . . C23B C 0.57047(19) 0.90308(17) -0.00441(10) 0.0472(7) Uani 1 1 d . . . H23B H 0.6269 0.9302 -0.0098 0.057 Uiso 1 1 calc R . . C24B C 0.51100(19) 0.89053(17) -0.03862(10) 0.0466(7) Uani 1 1 d . . . C25B C 0.42879(19) 0.84997(16) -0.02978(9) 0.0437(6) Uani 1 1 d . . . H25B H 0.3869 0.8401 -0.0527 0.052 Uiso 1 1 calc R . . C26B C 0.40638(18) 0.82366(15) 0.01146(9) 0.0409(6) Uani 1 1 d . . . C20B C 0.5346(2) 0.91557(19) -0.08520(10) 0.0548(8) Uani 1 1 d . . . C27B C 0.6148(4) 0.9815(4) -0.08310(16) 0.159(4) Uani 1 1 d . . . H27D H 0.6272 0.9972 -0.1131 0.238 Uiso 1 1 calc R . . H27E H 0.6605 0.9663 -0.0716 0.238 Uiso 1 1 calc R . . H27F H 0.6086 1.0236 -0.0632 0.238 Uiso 1 1 calc R . . C28B C 0.5444(4) 0.8489(3) -0.11430(13) 0.0890(14) Uani 1 1 d . . . H28D H 0.5563 0.8624 -0.1448 0.133 Uiso 1 1 calc R . . H28E H 0.4927 0.8060 -0.1147 0.133 Uiso 1 1 calc R . . H28F H 0.5905 0.8350 -0.1022 0.133 Uiso 1 1 calc R . . C29B C 0.4673(4) 0.9412(3) -0.10577(15) 0.0997(16) Uani 1 1 d . . . H29D H 0.4864 0.9619 -0.1340 0.150 Uiso 1 1 calc R . . H29E H 0.4562 0.9802 -0.0851 0.150 Uiso 1 1 calc R . . H29F H 0.4161 0.8981 -0.1115 0.150 Uiso 1 1 calc R . . C2B C 0.61997(18) 0.89120(18) 0.07289(10) 0.0485(7) Uani 1 1 d . . . H2BA H 0.6694 0.9327 0.0651 0.058 Uiso 1 1 calc R . . H2BB H 0.6007 0.9077 0.1019 0.058 Uiso 1 1 calc R . . O3B O 0.55544(13) 0.79290(15) 0.13884(7) 0.0578(6) Uani 1 1 d . . . H3B H 0.5629 0.7829 0.1649 0.087 Uiso 1 1 calc R . . C31B C 0.61328(17) 0.77597(19) 0.11120(9) 0.0476(7) Uani 1 1 d . . . C32B C 0.63462(17) 0.71140(18) 0.11572(9) 0.0478(7) Uani 1 1 d . . . C33B C 0.69067(18) 0.69493(17) 0.08625(9) 0.0463(7) Uani 1 1 d . . . H33B H 0.7069 0.6518 0.0894 0.056 Uiso 1 1 calc R . . C34B C 0.72415(18) 0.74001(17) 0.05194(9) 0.0461(7) Uani 1 1 d . . . C35B C 0.70097(18) 0.80319(17) 0.04898(9) 0.0460(7) Uani 1 1 d . . . H35B H 0.7236 0.8347 0.0262 0.055 Uiso 1 1 calc R . . C36B C 0.64568(17) 0.82274(18) 0.07814(9) 0.0464(7) Uani 1 1 d . . . C30B C 0.7844(2) 0.71731(19) 0.01941(10) 0.0518(7) Uani 1 1 d . . . C37B C 0.8070(2) 0.7683(2) -0.01839(11) 0.0601(8) Uani 1 1 d . . . H37D H 0.8344 0.8206 -0.0057 0.090 Uiso 1 1 calc R . . H37E H 0.7562 0.7649 -0.0353 0.090 Uiso 1 1 calc R . . H37F H 0.8449 0.7520 -0.0384 0.090 Uiso 1 1 calc R . . C38B C 0.8643(2) 0.7226(3) 0.04501(12) 0.0728(10) Uani 1 1 d . . . H38D H 0.8909 0.7746 0.0585 0.109 Uiso 1 1 calc R . . H38E H 0.9025 0.7082 0.0244 0.109 Uiso 1 1 calc R . . H38F H 0.8509 0.6886 0.0686 0.109 Uiso 1 1 calc R . . C39B C 0.7425(3) 0.6361(2) -0.00187(12) 0.0734(11) Uani 1 1 d . . . H39D H 0.7795 0.6225 -0.0236 0.110 Uiso 1 1 calc R . . H39E H 0.6899 0.6324 -0.0171 0.110 Uiso 1 1 calc R . . H39F H 0.7313 0.6016 0.0215 0.110 Uiso 1 1 calc R . . C3B C 0.59366(19) 0.6566(2) 0.14946(10) 0.0541(8) Uani 1 1 d . . . H3BA H 0.5382 0.6614 0.1556 0.065 Uiso 1 1 calc R . . H3BB H 0.5844 0.6047 0.1353 0.065 Uiso 1 1 calc R . . O4B O 0.61187(15) 0.77957(15) 0.21672(7) 0.0614(6) Uani 1 1 d . . . H4B H 0.5962 0.7972 0.2406 0.092 Uiso 1 1 calc R . . C41B C 0.64737(18) 0.7258(2) 0.22593(9) 0.0513(7) Uani 1 1 d . . . C42B C 0.68989(18) 0.7337(2) 0.26674(10) 0.0527(8) Uani 1 1 d . . . C43B C 0.7231(2) 0.6778(2) 0.27544(10) 0.0588(9) Uani 1 1 d . . . H43B H 0.7520 0.6828 0.3033 0.071 Uiso 1 1 calc R . . C44B C 0.7160(2) 0.6148(2) 0.24523(11) 0.0603(9) Uani 1 1 d . A . C45B C 0.6745(2) 0.6116(2) 0.20419(11) 0.0572(8) Uani 1 1 d . . . H45B H 0.6695 0.5700 0.1825 0.069 Uiso 1 1 calc R . . C46B C 0.64057(18) 0.6658(2) 0.19388(10) 0.0519(8) Uani 1 1 d . . . C40B C 0.7498(3) 0.5534(2) 0.25642(13) 0.0725(10) Uani 1 1 d . . . C47B C 0.7440(8) 0.4867(7) 0.2171(4) 0.111(3) Uiso 0.50 1 d P A 1 H47D H 0.7889 0.5044 0.1963 0.166 Uiso 0.50 1 calc PR A 1 H47E H 0.6900 0.4726 0.2009 0.166 Uiso 0.50 1 calc PR A 1 H47F H 0.7494 0.4427 0.2301 0.166 Uiso 0.50 1 calc PR A 1 C48B C 0.8293(7) 0.5757(7) 0.2845(4) 0.110(3) Uiso 0.50 1 d P A 1 H48D H 0.8215 0.6007 0.3135 0.165 Uiso 0.50 1 calc PR A 1 H48E H 0.8744 0.6104 0.2692 0.165 Uiso 0.50 1 calc PR A 1 H48F H 0.8439 0.5305 0.2891 0.165 Uiso 0.50 1 calc PR A 1 C49B C 0.6912(9) 0.5003(8) 0.2871(5) 0.132(4) Uiso 0.50 1 d P A 1 H49D H 0.6808 0.5302 0.3137 0.198 Uiso 0.50 1 calc PR A 1 H49E H 0.7173 0.4643 0.2963 0.198 Uiso 0.50 1 calc PR A 1 H49F H 0.6382 0.4728 0.2709 0.198 Uiso 0.50 1 calc PR A 1 C47" C 0.7429(8) 0.5516(7) 0.3096(4) 0.105(3) Uiso 0.50 1 d P A 2 H47G H 0.7769 0.6004 0.3248 0.158 Uiso 0.50 1 calc PR A 2 H47H H 0.7630 0.5117 0.3189 0.158 Uiso 0.50 1 calc PR A 2 H47I H 0.6845 0.5414 0.3176 0.158 Uiso 0.50 1 calc PR A 2 C48" C 0.6920(7) 0.4816(6) 0.2398(4) 0.092(3) Uiso 0.50 1 d P A 2 H48G H 0.6370 0.4765 0.2518 0.138 Uiso 0.50 1 calc PR A 2 H48H H 0.7113 0.4413 0.2491 0.138 Uiso 0.50 1 calc PR A 2 H48I H 0.6880 0.4777 0.2070 0.138 Uiso 0.50 1 calc PR A 2 C49" C 0.8395(5) 0.5847(5) 0.2507(3) 0.073(2) Uiso 0.50 1 d P A 2 H49G H 0.8598 0.6371 0.2644 0.110 Uiso 0.50 1 calc PR A 2 H49H H 0.8508 0.5833 0.2187 0.110 Uiso 0.50 1 calc PR A 2 H49I H 0.8680 0.5548 0.2652 0.110 Uiso 0.50 1 calc PR A 2 C4B C 0.69754(18) 0.7997(2) 0.30161(10) 0.0546(8) Uani 1 1 d . . . H4BA H 0.7023 0.8451 0.2863 0.066 Uiso 1 1 calc R . . H4BB H 0.7493 0.8102 0.3200 0.066 Uiso 1 1 calc R . . O5B O 0.55782(13) 0.84607(12) 0.28562(6) 0.0485(5) Uani 1 1 d . . . H5B H 0.5090 0.8429 0.2780 0.073 Uiso 1 1 calc R . . C51B C 0.55610(18) 0.80934(17) 0.32358(9) 0.0457(7) Uani 1 1 d . . . C52B C 0.48945(17) 0.79737(16) 0.35220(9) 0.0426(6) Uani 1 1 d . . . C53B C 0.49166(18) 0.75793(16) 0.38886(9) 0.0438(6) Uani 1 1 d . . . H53B H 0.4463 0.7486 0.4084 0.053 Uiso 1 1 calc R . . C54B C 0.55718(18) 0.73144(17) 0.39831(9) 0.0456(7) Uani 1 1 d . B . C55B C 0.62269(19) 0.74651(19) 0.36913(9) 0.0498(7) Uani 1 1 d . . . H55B H 0.6684 0.7294 0.3747 0.060 Uiso 1 1 calc R . . C56B C 0.62379(18) 0.78555(19) 0.33218(9) 0.0489(7) Uani 1 1 d . . . C50B C 0.5600(2) 0.69010(19) 0.43944(10) 0.0509(7) Uani 1 1 d . . . C57B C 0.5817(5) 0.6190(4) 0.4244(3) 0.0615(17) Uiso 0.50 1 d P B 1 H57D H 0.6324 0.6324 0.4072 0.092 Uiso 0.50 1 calc PR B 1 H57E H 0.5356 0.5835 0.4057 0.092 Uiso 0.50 1 calc PR B 1 H57F H 0.5910 0.5954 0.4507 0.092 Uiso 0.50 1 calc PR B 1 C58B C 0.6325(4) 0.7461(4) 0.4718(2) 0.0558(15) Uiso 0.50 1 d P B 1 H58D H 0.6838 0.7632 0.4552 0.084 Uiso 0.50 1 calc PR B 1 H58E H 0.6422 0.7198 0.4968 0.084 Uiso 0.50 1 calc PR B 1 H58F H 0.6163 0.7897 0.4833 0.084 Uiso 0.50 1 calc PR B 1 C59B C 0.4840(4) 0.6747(4) 0.4657(2) 0.0563(15) Uiso 0.50 1 d P B 1 H59D H 0.4767 0.7225 0.4775 0.084 Uiso 0.50 1 calc PR B 1 H59E H 0.4894 0.6464 0.4906 0.084 Uiso 0.50 1 calc PR B 1 H59F H 0.4356 0.6449 0.4465 0.084 Uiso 0.50 1 calc PR B 1 C57" C 0.6187(8) 0.6499(8) 0.4390(5) 0.114(4) Uiso 0.50 1 d P B 2 H57G H 0.6740 0.6850 0.4485 0.171 Uiso 0.50 1 calc PR B 2 H57H H 0.6208 0.6265 0.4086 0.171 Uiso 0.50 1 calc PR B 2 H57I H 0.6015 0.6107 0.4594 0.171 Uiso 0.50 1 calc PR B 2 C58" C 0.5574(8) 0.7390(7) 0.4817(4) 0.119(4) Uiso 0.50 1 d P B 2 H58G H 0.6062 0.7848 0.4839 0.179 Uiso 0.50 1 calc PR B 2 H58H H 0.5579 0.7112 0.5076 0.179 Uiso 0.50 1 calc PR B 2 H58I H 0.5064 0.7529 0.4812 0.179 Uiso 0.50 1 calc PR B 2 C59" C 0.4710(7) 0.6270(7) 0.4436(4) 0.105(3) Uiso 0.50 1 d P B 2 H59G H 0.4589 0.5905 0.4168 0.158 Uiso 0.50 1 calc PR B 2 H59H H 0.4276 0.6511 0.4463 0.158 Uiso 0.50 1 calc PR B 2 H59I H 0.4722 0.6008 0.4701 0.158 Uiso 0.50 1 calc PR B 2 C5B C 0.41239(18) 0.81999(16) 0.34303(9) 0.0439(6) Uani 1 1 d . . . H5BA H 0.3836 0.7890 0.3156 0.053 Uiso 1 1 calc R . . H5BB H 0.3744 0.8052 0.3679 0.053 Uiso 1 1 calc R . . O6B O 0.42531(14) 0.87518(12) 0.25863(6) 0.0497(5) Uani 1 1 d . . . H6B H 0.3967 0.8813 0.2374 0.074 Uiso 1 1 calc R . . C61B C 0.42557(18) 0.92676(17) 0.29514(9) 0.0442(6) Uani 1 1 d . . . C62B C 0.43053(18) 1.00037(17) 0.28890(9) 0.0450(6) Uani 1 1 d . . . C63B C 0.42996(18) 1.04851(17) 0.32704(9) 0.0457(7) Uani 1 1 d . . . H63B H 0.4317 1.0986 0.3235 0.055 Uiso 1 1 calc R . . C64B C 0.42695(18) 1.02660(17) 0.37013(9) 0.0445(6) Uani 1 1 d . . . C65B C 0.42335(17) 0.95295(16) 0.37432(9) 0.0431(6) Uani 1 1 d . . . H65B H 0.4214 0.9367 0.4034 0.052 Uiso 1 1 calc R . . C66B C 0.42249(18) 0.90187(16) 0.33723(9) 0.0430(6) Uani 1 1 d . . . C60B C 0.42557(19) 1.08296(17) 0.41084(9) 0.0473(7) Uani 1 1 d . . . C67B C 0.4362(2) 1.05259(19) 0.45513(10) 0.0579(8) Uani 1 1 d . . . H67D H 0.4396 1.0914 0.4800 0.087 Uiso 1 1 calc R . . H67E H 0.4875 1.0392 0.4550 0.087 Uiso 1 1 calc R . . H67F H 0.3883 1.0077 0.4588 0.087 Uiso 1 1 calc R . . C68B C 0.4974(2) 1.15749(18) 0.40854(10) 0.0546(8) Uani 1 1 d . . . H68D H 0.4964 1.1930 0.4345 0.082 Uiso 1 1 calc R . . H68E H 0.4908 1.1792 0.3810 0.082 Uiso 1 1 calc R . . H68F H 0.5508 1.1476 0.4087 0.082 Uiso 1 1 calc R . . C69B C 0.3431(2) 1.0993(2) 0.40968(12) 0.0651(9) Uani 1 1 d . . . H69D H 0.3432 1.1375 0.4344 0.098 Uiso 1 1 calc R . . H69E H 0.2969 1.0528 0.4128 0.098 Uiso 1 1 calc R . . H69F H 0.3361 1.1181 0.3811 0.098 Uiso 1 1 calc R . . C6B C 0.43934(19) 1.02877(17) 0.24288(9) 0.0477(7) Uani 1 1 d . . . H6BA H 0.4680 0.9996 0.2237 0.057 Uiso 1 1 calc R . . H6BB H 0.4755 1.0822 0.2460 0.057 Uiso 1 1 calc R . . O7B O 0.33403(14) 0.89414(12) 0.19274(7) 0.0513(5) Uani 1 1 d . . . H7B H 0.3165 0.8674 0.1684 0.077 Uiso 1 1 calc R . . C71B C 0.30812(18) 0.95650(17) 0.19519(9) 0.0435(6) Uani 1 1 d . . . C72B C 0.23323(18) 0.95244(16) 0.17351(9) 0.0436(6) Uani 1 1 d . . . C73B C 0.21059(19) 1.01639(17) 0.17562(10) 0.0469(7) Uani 1 1 d . . . H73B H 0.1597 1.0138 0.1611 0.056 Uiso 1 1 calc R . . C74B C 0.2591(2) 1.08539(17) 0.19827(10) 0.0492(7) Uani 1 1 d . . . C75B C 0.33180(19) 1.08647(17) 0.21998(9) 0.0471(7) Uani 1 1 d . . . H75B H 0.3654 1.1323 0.2361 0.057 Uiso 1 1 calc R . . C76B C 0.35766(19) 1.02327(17) 0.21921(9) 0.0444(6) Uani 1 1 d . . . C70B C 0.2308(2) 1.15484(18) 0.19785(11) 0.0561(8) Uani 1 1 d . . . C77B C 0.2925(3) 1.2244(2) 0.22296(18) 0.0881(13) Uani 1 1 d . . . H77D H 0.2945 1.2172 0.2548 0.132 Uiso 1 1 calc R . . H77E H 0.2750 1.2684 0.2195 0.132 Uiso 1 1 calc R . . H77F H 0.3480 1.2325 0.2108 0.132 Uiso 1 1 calc R . . C78B C 0.2248(3) 1.1725(2) 0.14936(14) 0.0774(11) Uani 1 1 d . . . H78D H 0.2795 1.1825 0.1360 0.116 Uiso 1 1 calc R . . H78E H 0.2068 1.2170 0.1490 0.116 Uiso 1 1 calc R . . H78F H 0.1842 1.1292 0.1321 0.116 Uiso 1 1 calc R . . C79B C 0.1462(3) 1.1404(2) 0.21883(16) 0.0822(12) Uani 1 1 d . . . H79D H 0.1509 1.1318 0.2502 0.123 Uiso 1 1 calc R . . H79E H 0.1056 1.0958 0.2027 0.123 Uiso 1 1 calc R . . H79F H 0.1276 1.1843 0.2171 0.123 Uiso 1 1 calc R . . C7B C 0.17754(18) 0.87909(17) 0.14800(9) 0.0449(6) Uani 1 1 d . . . H7BA H 0.1854 0.8360 0.1618 0.054 Uiso 1 1 calc R . . H7BB H 0.1185 0.8763 0.1513 0.054 Uiso 1 1 calc R . . C11 C -0.1356(3) 0.8156(3) 0.40259(17) 0.0870(13) Uani 1 1 d . . . H11 H -0.1664 0.8473 0.4138 0.104 Uiso 1 1 calc R . . C12 C -0.0901(3) 0.8321(3) 0.36650(17) 0.0858(13) Uani 1 1 d . . . H12 H -0.0883 0.8758 0.3526 0.103 Uiso 1 1 calc R . . C13 C -0.0455(3) 0.7865(3) 0.34913(12) 0.0805(13) Uani 1 1 d . . . H13 H -0.0140 0.7982 0.3232 0.097 Uiso 1 1 calc R . . C14 C -0.0472(3) 0.7212(3) 0.37071(14) 0.0796(12) Uani 1 1 d . . . C15 C -0.0966(3) 0.7078(2) 0.40853(13) 0.0742(11) Uani 1 1 d . . . H15 H -0.1004 0.6651 0.4239 0.089 Uiso 1 1 calc R . . C16 C -0.1386(3) 0.7548(3) 0.42326(14) 0.0812(12) Uani 1 1 d . . . H16 H -0.1711 0.7446 0.4490 0.097 Uiso 1 1 calc R . . C17 C 0.0017(4) 0.6719(4) 0.35546(19) 0.1167(19) Uani 1 1 d . . . H171 H 0.0044 0.6399 0.3789 0.175 Uiso 1 1 calc R . . H172 H 0.0583 0.7029 0.3490 0.175 Uiso 1 1 calc R . . H173 H -0.0251 0.6399 0.3283 0.175 Uiso 1 1 calc R . . C21 C 0.0700(4) 0.7076(4) 0.6380(2) 0.120(2) Uani 1 1 d . . . H21 H 0.0743 0.7176 0.6696 0.144 Uiso 1 1 calc R . . C22 C 0.1230(3) 0.7522(3) 0.61293(19) 0.0921(13) Uani 1 1 d . . . H22 H 0.1661 0.7950 0.6264 0.110 Uiso 1 1 calc R . . C23 C 0.1156(3) 0.7360(3) 0.56434(18) 0.0871(14) Uani 1 1 d . . . H23 H 0.1548 0.7679 0.5464 0.104 Uiso 1 1 calc R . . C24 C 0.0557(3) 0.6783(3) 0.54519(19) 0.1006(16) Uani 1 1 d . . . C25 C -0.0018(4) 0.6307(4) 0.5732(2) 0.122(2) Uani 1 1 d . . . H25 H -0.0462 0.5889 0.5597 0.146 Uiso 1 1 calc R . . C26 C 0.0055(5) 0.6434(4) 0.6167(3) 0.139(3) Uani 1 1 d . . . H26 H -0.0323 0.6098 0.6345 0.167 Uiso 1 1 calc R . . C27 C 0.0524(4) 0.6618(4) 0.4965(2) 0.129(2) Uani 1 1 d . . . H271 H 0.1085 0.6668 0.4861 0.193 Uiso 1 1 calc R . . H272 H 0.0310 0.6973 0.4826 0.193 Uiso 1 1 calc R . . H273 H 0.0154 0.6101 0.4881 0.193 Uiso 1 1 calc R . . C31 C 0.6689(4) 0.9905(3) 0.20222(16) 0.1019(16) Uani 1 1 d . . . H31 H 0.6146 0.9631 0.1901 0.122 Uiso 1 1 calc R . . C32 C 0.6844(4) 1.0036(3) 0.24612(18) 0.1114(18) Uani 1 1 d . . . H32 H 0.6406 0.9842 0.2658 0.134 Uiso 1 1 calc R . . C33 C 0.7658(3) 1.0465(3) 0.26443(14) 0.0837(12) Uani 1 1 d . . . H33 H 0.7757 1.0537 0.2959 0.100 Uiso 1 1 calc R . . C34 C 0.8282(3) 1.0766(3) 0.23762(17) 0.0929(13) Uani 1 1 d . . . C35 C 0.8124(4) 1.0611(3) 0.19178(15) 0.0966(15) Uani 1 1 d . . . H35 H 0.8562 1.0807 0.1722 0.116 Uiso 1 1 calc R . . C36 C 0.7363(4) 1.0189(4) 0.17426(18) 0.123(2) Uani 1 1 d . . . H36 H 0.7279 1.0081 0.1427 0.147 Uiso 1 1 calc R . . C37 C 0.9127(4) 1.1215(4) 0.2558(2) 0.125(2) Uani 1 1 d . . . H371 H 0.9127 1.1263 0.2886 0.187 Uiso 1 1 calc R . . H372 H 0.9287 1.1718 0.2454 0.187 Uiso 1 1 calc R . . H373 H 0.9525 1.0961 0.2455 0.187 Uiso 1 1 calc R . . C41 C 0.5720(4) 1.2739(3) 0.21127(17) 0.1007(15) Uani 1 1 d . . . H41 H 0.5534 1.2948 0.1874 0.121 Uiso 1 1 calc R . . C42 C 0.6209(4) 1.2258(4) 0.20344(18) 0.1073(17) Uani 1 1 d . . . H42 H 0.6316 1.2115 0.1734 0.129 Uiso 1 1 calc R . . C43 C 0.6529(3) 1.1996(3) 0.23683(17) 0.0983(15) Uani 1 1 d . . . H43 H 0.6866 1.1684 0.2306 0.118 Uiso 1 1 calc R . . C44 C 0.6352(3) 1.2194(3) 0.28110(16) 0.0853(12) Uani 1 1 d . . . C45 C 0.5862(4) 1.2616(3) 0.28838(16) 0.0953(14) Uani 1 1 d . . . H45 H 0.5729 1.2741 0.3182 0.114 Uiso 1 1 calc R . . C46 C 0.5533(4) 1.2885(3) 0.25228(19) 0.1026(15) Uani 1 1 d . . . H46 H 0.5172 1.3175 0.2583 0.123 Uiso 1 1 calc R . . C47 C 0.6650(4) 1.1887(4) 0.31763(19) 0.1204(19) Uani 1 1 d . . . H471 H 0.6746 1.2246 0.3446 0.181 Uiso 1 1 calc R . . H472 H 0.7173 1.1798 0.3096 0.181 Uiso 1 1 calc R . . H473 H 0.6231 1.1409 0.3234 0.181 Uiso 1 1 calc R . . C51 C 0.2832(3) 0.5843(3) -0.07870(17) 0.0914(14) Uani 1 1 d . . . H51 H 0.2414 0.5697 -0.1020 0.110 Uiso 1 1 calc R . . C52 C 0.3594(3) 0.6388(3) -0.08397(15) 0.0874(13) Uani 1 1 d . . . H52 H 0.3696 0.6622 -0.1110 0.105 Uiso 1 1 calc R . . C53 C 0.4206(3) 0.6593(2) -0.05015(14) 0.0698(10) Uani 1 1 d . . . H53 H 0.4723 0.6971 -0.0541 0.084 Uiso 1 1 calc R . . C54 C 0.4074(2) 0.62576(19) -0.01095(12) 0.0600(8) Uani 1 1 d . . . C55 C 0.3302(2) 0.5721(2) -0.00599(15) 0.0724(10) Uani 1 1 d . . . H55 H 0.3195 0.5490 0.0211 0.087 Uiso 1 1 calc R . . C56 C 0.2690(3) 0.5516(3) -0.03923(18) 0.0875(13) Uani 1 1 d . . . H56 H 0.2168 0.5147 -0.0350 0.105 Uiso 1 1 calc R . . C57 C 0.4735(3) 0.6458(2) 0.02523(14) 0.0771(11) Uani 1 1 d . . . H571 H 0.5144 0.6951 0.0214 0.116 Uiso 1 1 calc R . . H572 H 0.5013 0.6074 0.0237 0.116 Uiso 1 1 calc R . . H573 H 0.4482 0.6482 0.0544 0.116 Uiso 1 1 calc R . . C61 C -0.1884(3) 0.2740(3) 0.11308(18) 0.0887(13) Uani 1 1 d . . . H61 H -0.2448 0.2727 0.1110 0.106 Uiso 1 1 calc R . . C62 C -0.1337(3) 0.3048(2) 0.08059(16) 0.0859(13) Uani 1 1 d . . . H62 H -0.1523 0.3245 0.0562 0.103 Uiso 1 1 calc R . . C63 C -0.0520(3) 0.3064(3) 0.08405(15) 0.0827(12) Uani 1 1 d . . . H63 H -0.0147 0.3258 0.0613 0.099 Uiso 1 1 calc R . . C64 C -0.0237(4) 0.2801(4) 0.12025(18) 0.117(2) Uani 1 1 d . . . C65 C -0.0799(4) 0.2502(5) 0.1513(2) 0.136(3) Uani 1 1 d . . . H65 H -0.0618 0.2317 0.1764 0.163 Uiso 1 1 calc R . . C66 C -0.1623(4) 0.2461(4) 0.1473(2) 0.1155(19) Uani 1 1 d . . . H66 H -0.2006 0.2235 0.1690 0.139 Uiso 1 1 calc R . . C67 C 0.0671(5) 0.2857(8) 0.1249(3) 0.228(6) Uani 1 1 d . . . H671 H 0.0888 0.3080 0.1551 0.341 Uiso 1 1 calc R . . H672 H 0.0992 0.3175 0.1029 0.341 Uiso 1 1 calc R . . H673 H 0.0722 0.2352 0.1196 0.341 Uiso 1 1 calc R . . C71 C 0.1716(5) 0.3459(4) 0.2897(3) 0.0646(17) Uiso 0.50 1 d P C 1 H71 H 0.1822 0.3252 0.3158 0.078 Uiso 0.50 1 calc PR C 1 C72 C 0.2355(5) 0.4016(4) 0.2727(3) 0.0621(17) Uiso 0.50 1 d P C 1 H72 H 0.2899 0.4171 0.2863 0.074 Uiso 0.50 1 calc PR C 1 C73 C 0.2217(5) 0.4326(5) 0.2385(3) 0.0569(16) Uiso 0.50 1 d P C 1 H73 H 0.2647 0.4745 0.2293 0.068 Uiso 0.50 1 calc PR C 1 C74 C 0.1448(5) 0.4061(4) 0.2143(2) 0.0625(17) Uiso 0.50 1 d P C 1 C75 C 0.0812(5) 0.3494(4) 0.2314(3) 0.0649(17) Uiso 0.50 1 d P C 1 H75 H 0.0280 0.3303 0.2165 0.078 Uiso 0.50 1 calc PR C 1 C76 C 0.0954(5) 0.3206(5) 0.2704(3) 0.0688(19) Uiso 0.50 1 d P C 1 H76 H 0.0516 0.2836 0.2830 0.083 Uiso 0.50 1 calc PR C 1 C77 C 0.1321(6) 0.4404(5) 0.1723(3) 0.085(2) Uiso 0.50 1 d P C 1 H771 H 0.0777 0.4113 0.1581 0.128 Uiso 0.50 1 calc PR C 1 H772 H 0.1762 0.4392 0.1516 0.128 Uiso 0.50 1 calc PR C 1 H773 H 0.1342 0.4927 0.1802 0.128 Uiso 0.50 1 calc PR C 1 C81 C -0.1612(7) 0.3779(6) 0.2331(3) 0.092(3) Uiso 0.50 1 d P D 1 H81 H -0.2094 0.3444 0.2171 0.111 Uiso 0.50 1 calc PR D 1 C82 C -0.0974(6) 0.4238(6) 0.2097(3) 0.086(2) Uiso 0.50 1 d P D 1 H82 H -0.1025 0.4249 0.1783 0.104 Uiso 0.50 1 calc PR D 1 C83 C -0.0236(6) 0.4694(5) 0.2349(3) 0.075(2) Uiso 0.50 1 d P D 1 H83 H 0.0220 0.4991 0.2194 0.090 Uiso 0.50 1 calc PR D 1 C84 C -0.0167(6) 0.4716(5) 0.2778(3) 0.080(2) Uiso 0.50 1 d P D 1 C85 C -0.0843(6) 0.4260(6) 0.3014(4) 0.093(3) Uiso 0.50 1 d P D 1 H85 H -0.0806 0.4269 0.3330 0.111 Uiso 0.50 1 calc PR D 1 C86 C -0.1563(8) 0.3799(7) 0.2771(4) 0.107(3) Uiso 0.50 1 d P D 1 H86 H -0.2020 0.3499 0.2924 0.128 Uiso 0.50 1 calc PR D 1 C87 C 0.0624(8) 0.5165(8) 0.3040(4) 0.120(4) Uiso 0.50 1 d P D 1 H871 H 0.0856 0.5658 0.2925 0.180 Uiso 0.50 1 calc PR D 1 H872 H 0.1029 0.4893 0.3008 0.180 Uiso 0.50 1 calc PR D 1 H873 H 0.0502 0.5239 0.3356 0.180 Uiso 0.50 1 calc PR D 1 C91 C 0.1224(6) 0.3681(6) 0.2731(3) 0.086(2) Uiso 0.50 1 d P E 2 H91 H 0.1161 0.3308 0.2932 0.103 Uiso 0.50 1 calc PR E 2 C92 C 0.0535(6) 0.3811(6) 0.2572(3) 0.087(2) Uiso 0.50 1 d P E 2 H92 H 0.0001 0.3509 0.2656 0.104 Uiso 0.50 1 calc PR E 2 C93 C 0.0583(5) 0.4352(5) 0.2300(3) 0.076(2) Uiso 0.50 1 d P E 2 C94 C 0.1381(5) 0.4789(5) 0.2197(3) 0.074(2) Uiso 0.50 1 d P E 2 H94 H 0.1434 0.5190 0.2017 0.088 Uiso 0.50 1 calc PR E 2 C95 C 0.2078(5) 0.4674(5) 0.2337(2) 0.0621(17) Uiso 0.50 1 d P E 2 H95 H 0.2609 0.4986 0.2256 0.074 Uiso 0.50 1 calc PR E 2 C96 C 0.2010(6) 0.4081(5) 0.2605(3) 0.074(2) Uiso 0.50 1 d P E 2 H96 H 0.2488 0.3964 0.2695 0.089 Uiso 0.50 1 calc PR E 2 C97 C -0.0193(8) 0.4519(7) 0.2090(5) 0.110(3) Uiso 0.50 1 d P E 2 H971 H -0.0696 0.4271 0.2249 0.165 Uiso 0.50 1 calc PR E 2 H972 H -0.0271 0.4323 0.1773 0.165 Uiso 0.50 1 calc PR E 2 H973 H -0.0091 0.5065 0.2119 0.165 Uiso 0.50 1 calc PR E 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 O1A 0.0483(11) 0.0478(11) 0.0365(10) -0.0014(8) -0.0021(8) 0.0133(9) C11A 0.0377(14) 0.0416(15) 0.0369(14) 0.0023(12) 0.0026(11) 0.0036(12) C12A 0.0352(13) 0.0442(15) 0.0375(14) 0.0033(12) 0.0028(11) 0.0035(12) C13A 0.0399(14) 0.0449(15) 0.0346(14) 0.0043(12) 0.0027(11) 0.0030(12) C14A 0.0390(14) 0.0434(15) 0.0413(15) 0.0048(12) 0.0041(11) 0.0046(12) C15A 0.0426(15) 0.0465(16) 0.0423(15) 0.0092(13) 0.0033(12) 0.0103(13) C16A 0.0383(14) 0.0450(15) 0.0365(14) 0.0060(12) 0.0029(11) 0.0046(12) C10A 0.0547(17) 0.0450(16) 0.0436(16) 0.0035(13) 0.0025(13) 0.0097(14) C17A 0.085(3) 0.0525(19) 0.060(2) -0.0009(16) -0.0040(18) 0.0250(18) C18A 0.069(2) 0.0468(17) 0.0466(17) -0.0016(14) 0.0027(15) 0.0035(15) C19A 0.068(2) 0.0535(19) 0.0536(19) 0.0007(15) 0.0131(16) 0.0193(16) C1A 0.0457(15) 0.0419(15) 0.0336(13) 0.0042(11) 0.0031(11) 0.0075(12) O2A 0.0529(12) 0.0622(13) 0.0393(11) -0.0094(9) -0.0080(9) 0.0186(10) C21A 0.0494(16) 0.0420(15) 0.0343(14) 0.0020(12) -0.0030(12) 0.0081(13) C22A 0.0466(16) 0.0445(15) 0.0370(14) 0.0043(12) 0.0021(12) 0.0080(13) C23A 0.0425(15) 0.0490(16) 0.0420(15) 0.0022(13) -0.0010(12) 0.0057(13) C24A 0.0478(16) 0.0452(16) 0.0413(15) 0.0030(12) -0.0025(12) 0.0083(13) C25A 0.0516(16) 0.0434(15) 0.0323(14) 0.0036(12) 0.0018(12) 0.0103(13) C26A 0.0473(15) 0.0405(15) 0.0359(14) 0.0068(12) -0.0006(12) 0.0106(12) C20A 0.0550(18) 0.064(2) 0.0403(16) -0.0011(14) -0.0056(14) 0.0094(15) C27A 0.063(2) 0.150(5) 0.057(2) -0.019(3) -0.0132(19) -0.013(3) C28A 0.106(3) 0.100(3) 0.061(2) 0.012(2) -0.030(2) -0.004(3) C29A 0.097(3) 0.085(3) 0.066(2) -0.024(2) -0.017(2) 0.018(2) C2A 0.0448(16) 0.0544(17) 0.0387(15) 0.0038(13) 0.0030(12) 0.0073(13) O3A 0.0462(11) 0.0693(14) 0.0338(10) -0.0027(10) -0.0019(8) 0.0160(10) C31A 0.0385(14) 0.0568(18) 0.0302(13) 0.0045(12) 0.0061(11) 0.0088(13) C32A 0.0411(15) 0.0573(18) 0.0296(13) 0.0049(12) 0.0067(11) 0.0062(13) C33A 0.0413(15) 0.0542(17) 0.0350(14) 0.0047(12) 0.0072(11) 0.0087(13) C34A 0.0399(15) 0.0574(18) 0.0332(14) 0.0063(13) 0.0069(11) 0.0059(13) C35A 0.0404(15) 0.0546(17) 0.0325(14) 0.0017(12) 0.0058(11) 0.0041(13) C36A 0.0421(15) 0.0565(17) 0.0301(13) 0.0053(12) 0.0083(11) 0.0084(13) C30A 0.0405(15) 0.0617(19) 0.0423(15) 0.0056(14) 0.0036(12) 0.0089(14) C37A 0.0467(17) 0.072(2) 0.0528(18) 0.0007(16) -0.0058(14) 0.0118(16) C38A 0.0450(17) 0.073(2) 0.0548(19) 0.0048(16) 0.0060(14) 0.0140(16) C39A 0.0513(19) 0.084(3) 0.0543(19) 0.0178(18) 0.0016(15) 0.0162(18) C3A 0.0436(15) 0.0532(17) 0.0390(15) 0.0046(13) 0.0039(12) 0.0078(13) O4A 0.0633(13) 0.0571(13) 0.0350(10) 0.0005(9) 0.0023(9) 0.0181(11) C41A 0.0415(15) 0.0543(17) 0.0391(15) 0.0002(13) -0.0017(12) 0.0071(13) C42A 0.0434(15) 0.0579(18) 0.0364(15) -0.0008(13) -0.0010(12) 0.0067(14) C43A 0.0480(17) 0.065(2) 0.0375(15) -0.0014(14) 0.0030(12) 0.0104(15) C44A 0.0495(17) 0.063(2) 0.0454(17) -0.0020(15) -0.0002(13) 0.0130(15) C45A 0.0454(16) 0.0567(18) 0.0427(16) 0.0022(14) -0.0015(13) 0.0090(14) C46A 0.0383(15) 0.0543(17) 0.0384(15) -0.0015(13) -0.0011(12) 0.0044(13) C40A 0.074(2) 0.067(2) 0.059(2) 0.0043(17) 0.0127(17) 0.0272(19) C47A 0.349(12) 0.124(5) 0.079(4) 0.009(3) 0.018(5) 0.151(7) C48A 0.167(7) 0.118(5) 0.361(14) 0.088(7) 0.170(8) 0.092(5) C49A 0.183(7) 0.094(4) 0.149(6) -0.053(4) -0.048(5) 0.061(4) C4A 0.0491(16) 0.0592(18) 0.0347(14) 0.0011(13) 0.0075(12) 0.0097(14) O5A 0.0637(13) 0.0551(13) 0.0354(10) -0.0021(9) -0.0001(9) 0.0114(10) C51A 0.0499(16) 0.0474(16) 0.0319(14) 0.0027(12) 0.0069(12) 0.0023(13) C52A 0.0428(15) 0.0505(17) 0.0378(15) 0.0058(13) 0.0055(12) 0.0037(13) C53A 0.0441(16) 0.0536(17) 0.0371(15) 0.0039(13) 0.0012(12) 0.0008(13) C54A 0.0488(17) 0.0540(18) 0.0356(15) 0.0021(13) 0.0037(12) 0.0005(14) C55A 0.0504(17) 0.0527(17) 0.0388(15) 0.0025(13) 0.0090(13) 0.0067(14) C56A 0.0474(16) 0.0512(17) 0.0348(14) 0.0058(12) 0.0047(12) 0.0035(13) C50A 0.064(2) 0.060(2) 0.0355(15) -0.0029(14) 0.0020(14) 0.0040(16) C57A 0.074(3) 0.116(4) 0.055(2) -0.024(2) -0.0095(19) 0.024(2) C58A 0.227(7) 0.067(3) 0.050(2) -0.011(2) 0.013(3) -0.039(4) C59A 0.094(3) 0.102(3) 0.052(2) -0.022(2) -0.009(2) 0.037(3) C5A 0.0469(16) 0.0583(18) 0.0413(15) 0.0029(14) 0.0051(13) 0.0078(14) O6A 0.0591(13) 0.0491(12) 0.0391(11) 0.0070(9) 0.0119(9) 0.0083(10) C61A 0.0474(16) 0.0520(17) 0.0455(16) 0.0103(14) 0.0108(13) 0.0085(14) C62A 0.0575(19) 0.0509(18) 0.0527(18) 0.0076(15) 0.0140(15) 0.0075(15) C63A 0.077(2) 0.0497(19) 0.064(2) 0.0170(16) 0.0207(18) 0.0123(17) C64A 0.078(2) 0.065(2) 0.0512(19) 0.0141(16) 0.0106(17) 0.0216(19) C65A 0.064(2) 0.064(2) 0.0450(17) 0.0093(15) 0.0072(15) 0.0175(17) C66A 0.0468(16) 0.0546(18) 0.0442(16) 0.0079(14) 0.0060(13) 0.0097(14) C60A 0.135(4) 0.070(3) 0.062(2) 0.025(2) 0.014(2) 0.040(3) C67A 0.161(5) 0.091(3) 0.056(2) 0.023(2) 0.014(3) 0.061(3) C68A 0.146(5) 0.096(4) 0.085(3) 0.046(3) 0.047(3) 0.026(3) C69A 0.209(7) 0.127(5) 0.074(3) 0.027(3) 0.011(4) 0.106(5) C6A 0.066(2) 0.0447(17) 0.059(2) 0.0088(15) 0.0165(16) 0.0007(15) O7A 0.0602(13) 0.0458(11) 0.0408(11) 0.0089(9) 0.0078(9) 0.0104(10) C71A 0.0633(19) 0.0456(17) 0.0422(16) 0.0052(13) 0.0018(14) 0.0095(15) C72A 0.0610(19) 0.0556(18) 0.0360(15) 0.0066(13) -0.0014(13) 0.0145(15) C73A 0.084(2) 0.064(2) 0.0436(17) 0.0101(16) 0.0046(16) 0.0290(19) C74A 0.109(3) 0.064(2) 0.056(2) 0.0161(18) 0.012(2) 0.033(2) C75A 0.100(3) 0.053(2) 0.060(2) 0.0167(17) 0.024(2) 0.017(2) C76A 0.072(2) 0.0448(17) 0.0490(18) 0.0093(14) 0.0104(15) 0.0071(15) C70A 0.148(5) 0.084(3) 0.072(3) 0.031(2) 0.024(3) 0.058(3) C77A 0.337(12) 0.155(6) 0.075(3) 0.057(4) 0.053(5) 0.164(8) C78A 0.263(9) 0.092(4) 0.086(4) 0.012(3) -0.007(4) 0.092(5) C79A 0.157(7) 0.098(5) 0.351(14) 0.058(7) -0.089(8) 0.042(5) C7A 0.0466(16) 0.0531(17) 0.0388(15) 0.0046(13) -0.0013(12) 0.0120(13) O1B 0.0427(10) 0.0470(11) 0.0373(10) 0.0081(8) 0.0028(8) 0.0116(9) C11B 0.0381(14) 0.0388(14) 0.0374(14) 0.0052(11) 0.0025(11) 0.0042(11) C12B 0.0377(14) 0.0392(14) 0.0376(14) 0.0038(11) 0.0032(11) 0.0051(11) C13B 0.0400(14) 0.0458(15) 0.0366(14) 0.0065(12) 0.0025(11) 0.0046(12) C14B 0.0364(14) 0.0440(15) 0.0462(16) 0.0083(12) 0.0028(12) 0.0055(12) C15B 0.0388(14) 0.0443(15) 0.0484(16) 0.0065(13) 0.0068(12) 0.0089(12) C16B 0.0375(14) 0.0410(15) 0.0414(15) 0.0052(12) 0.0041(11) 0.0046(12) C10B 0.0465(16) 0.0567(18) 0.0506(17) 0.0138(14) 0.0036(13) 0.0160(14) C17B 0.061(2) 0.074(2) 0.0528(19) 0.0218(17) 0.0035(15) 0.0247(17) C18B 0.0477(18) 0.084(3) 0.065(2) 0.0209(19) 0.0000(16) 0.0185(17) C19B 0.071(2) 0.059(2) 0.068(2) 0.0182(17) 0.0058(18) 0.0263(18) C1B 0.0426(15) 0.0432(15) 0.0366(14) 0.0018(12) -0.0003(11) 0.0090(12) O2B 0.0463(11) 0.0723(14) 0.0375(10) 0.0161(10) 0.0073(9) 0.0175(11) C21B 0.0461(16) 0.0463(16) 0.0369(14) 0.0070(12) 0.0056(12) 0.0124(13) C22B 0.0462(16) 0.0477(16) 0.0408(15) 0.0014(13) 0.0047(12) 0.0125(13) C23B 0.0470(16) 0.0449(16) 0.0440(16) 0.0065(13) 0.0101(13) 0.0064(13) C24B 0.0550(17) 0.0427(15) 0.0393(15) 0.0045(12) 0.0066(13) 0.0118(13) C25B 0.0516(16) 0.0429(15) 0.0347(14) 0.0028(12) 0.0011(12) 0.0132(13) C26B 0.0473(15) 0.0392(14) 0.0350(14) 0.0034(11) 0.0043(11) 0.0123(12) C20B 0.064(2) 0.0531(18) 0.0374(15) 0.0097(13) 0.0076(14) 0.0042(15) C27B 0.166(6) 0.158(6) 0.053(3) 0.041(3) -0.007(3) -0.093(5) C28B 0.137(4) 0.102(3) 0.043(2) 0.014(2) 0.028(2) 0.058(3) C29B 0.146(5) 0.126(4) 0.059(2) 0.049(3) 0.031(3) 0.076(4) C2B 0.0420(15) 0.0543(17) 0.0423(15) 0.0016(13) 0.0050(12) 0.0071(13) O3B 0.0458(11) 0.0929(17) 0.0345(10) 0.0085(11) 0.0055(9) 0.0215(11) C31B 0.0374(14) 0.0637(19) 0.0333(14) 0.0033(13) -0.0024(11) 0.0054(13) C32B 0.0377(14) 0.0604(18) 0.0324(14) 0.0061(13) -0.0045(11) -0.0021(13) C33B 0.0440(15) 0.0501(16) 0.0346(14) 0.0026(12) -0.0047(12) 0.0018(13) C34B 0.0428(15) 0.0523(17) 0.0331(14) 0.0018(12) -0.0012(11) 0.0024(13) C35B 0.0437(15) 0.0490(16) 0.0362(14) 0.0050(12) 0.0024(12) 0.0020(13) C36B 0.0383(14) 0.0553(17) 0.0360(14) 0.0026(13) -0.0022(11) 0.0024(13) C30B 0.0590(18) 0.0559(18) 0.0360(15) 0.0052(13) 0.0074(13) 0.0122(15) C37B 0.069(2) 0.065(2) 0.0456(17) 0.0099(15) 0.0182(15) 0.0193(17) C38B 0.072(2) 0.105(3) 0.0508(19) 0.010(2) 0.0122(17) 0.040(2) C39B 0.110(3) 0.057(2) 0.0482(19) 0.0025(16) 0.0171(19) 0.020(2) C3B 0.0431(16) 0.068(2) 0.0375(15) 0.0115(14) -0.0002(12) -0.0025(14) O4B 0.0622(14) 0.0885(17) 0.0343(11) 0.0093(11) 0.0063(10) 0.0246(13) C41B 0.0404(15) 0.073(2) 0.0334(15) 0.0140(14) 0.0055(12) 0.0053(15) C42B 0.0377(15) 0.077(2) 0.0340(15) 0.0135(14) 0.0040(12) 0.0035(15) C43B 0.0460(17) 0.081(2) 0.0361(16) 0.0175(16) -0.0015(13) -0.0007(16) C44B 0.0541(19) 0.067(2) 0.0451(17) 0.0166(16) -0.0033(14) -0.0036(16) C45B 0.0513(18) 0.061(2) 0.0442(17) 0.0144(15) 0.0001(14) -0.0056(15) C46B 0.0408(15) 0.068(2) 0.0351(15) 0.0164(14) 0.0018(12) -0.0018(14) C40B 0.075(2) 0.073(2) 0.057(2) 0.0195(18) -0.0129(18) 0.0037(19) C4B 0.0392(15) 0.078(2) 0.0354(15) 0.0064(15) -0.0011(12) 0.0035(15) O5B 0.0459(11) 0.0591(12) 0.0333(10) 0.0116(9) 0.0011(8) 0.0052(10) C51B 0.0462(16) 0.0499(16) 0.0303(13) 0.0034(12) -0.0034(11) 0.0011(13) C52B 0.0437(15) 0.0417(15) 0.0333(14) 0.0009(11) -0.0017(11) 0.0021(12) C53B 0.0457(15) 0.0459(16) 0.0324(14) 0.0042(12) 0.0043(11) 0.0046(13) C54B 0.0458(16) 0.0493(16) 0.0353(14) 0.0021(12) 0.0010(12) 0.0074(13) C55B 0.0468(16) 0.0656(19) 0.0337(14) 0.0037(13) -0.0019(12) 0.0141(14) C56B 0.0402(15) 0.0649(19) 0.0313(14) 0.0034(13) 0.0002(11) 0.0031(14) C50B 0.0581(18) 0.0589(18) 0.0364(15) 0.0085(13) 0.0040(13) 0.0190(15) C5B 0.0447(15) 0.0434(15) 0.0346(14) 0.0037(12) -0.0009(11) 0.0022(12) O6B 0.0607(13) 0.0517(12) 0.0330(10) 0.0011(9) -0.0040(9) 0.0142(10) C61B 0.0445(15) 0.0464(16) 0.0338(14) 0.0002(12) 0.0001(11) 0.0050(12) C62B 0.0434(15) 0.0459(16) 0.0375(14) 0.0066(12) -0.0004(12) 0.0026(12) C63B 0.0484(16) 0.0423(15) 0.0400(15) 0.0044(12) -0.0012(12) 0.0060(13) C64B 0.0422(15) 0.0461(16) 0.0381(15) 0.0035(12) 0.0007(12) 0.0048(12) C65B 0.0430(15) 0.0471(16) 0.0321(13) 0.0054(12) 0.0023(11) 0.0042(12) C66B 0.0434(15) 0.0419(15) 0.0373(14) 0.0047(12) -0.0015(11) 0.0048(12) C60B 0.0511(17) 0.0471(16) 0.0377(15) -0.0004(12) -0.0005(12) 0.0091(13) C67B 0.078(2) 0.0530(18) 0.0348(15) -0.0021(13) 0.0064(14) 0.0122(16) C68B 0.065(2) 0.0484(17) 0.0423(16) -0.0013(13) -0.0044(14) 0.0085(15) C69B 0.058(2) 0.071(2) 0.060(2) -0.0140(17) -0.0020(16) 0.0189(17) C6B 0.0528(17) 0.0464(16) 0.0382(15) 0.0070(12) 0.0029(12) 0.0073(13) O7B 0.0663(13) 0.0525(12) 0.0365(10) 0.0009(9) -0.0015(9) 0.0223(11) C71B 0.0515(16) 0.0473(16) 0.0302(13) 0.0082(12) 0.0081(12) 0.0129(13) C72B 0.0479(16) 0.0460(16) 0.0330(14) 0.0072(12) 0.0121(12) 0.0091(13) C73B 0.0462(16) 0.0527(17) 0.0403(15) 0.0106(13) 0.0102(12) 0.0123(14) C74B 0.0597(18) 0.0474(17) 0.0381(15) 0.0091(13) 0.0139(13) 0.0126(14) C75B 0.0542(17) 0.0443(16) 0.0368(14) 0.0064(12) 0.0066(13) 0.0069(13) C76B 0.0520(16) 0.0474(16) 0.0300(13) 0.0095(12) 0.0089(12) 0.0092(13) C70B 0.065(2) 0.0459(17) 0.0573(19) 0.0087(14) 0.0082(15) 0.0168(15) C77B 0.088(3) 0.050(2) 0.124(4) -0.006(2) -0.013(3) 0.024(2) C78B 0.100(3) 0.071(2) 0.074(3) 0.021(2) 0.013(2) 0.042(2) C79B 0.086(3) 0.067(2) 0.102(3) 0.018(2) 0.033(2) 0.034(2) C7B 0.0426(15) 0.0468(16) 0.0423(15) 0.0063(12) 0.0081(12) 0.0099(13) C11 0.072(3) 0.098(3) 0.083(3) 0.004(3) -0.011(2) 0.018(2) C12 0.072(3) 0.086(3) 0.089(3) 0.014(3) -0.027(2) 0.011(2) C13 0.066(2) 0.103(3) 0.0427(19) 0.017(2) -0.0064(17) -0.017(2) C14 0.069(2) 0.087(3) 0.061(2) -0.020(2) -0.0056(19) 0.003(2) C15 0.077(3) 0.074(2) 0.055(2) 0.0112(19) 0.0045(18) 0.000(2) C16 0.074(3) 0.099(3) 0.061(2) 0.005(2) 0.0039(19) 0.015(2) C17 0.114(4) 0.118(4) 0.096(4) -0.032(3) 0.008(3) 0.019(3) C21 0.126(5) 0.138(5) 0.092(4) 0.022(4) 0.043(4) 0.033(4) C22 0.085(3) 0.086(3) 0.106(4) 0.023(3) 0.014(3) 0.024(3) C23 0.058(2) 0.106(4) 0.109(4) 0.054(3) 0.024(2) 0.030(2) C24 0.068(3) 0.120(4) 0.107(4) 0.044(3) 0.010(3) 0.011(3) C25 0.089(4) 0.140(5) 0.118(5) 0.042(4) 0.031(3) 0.002(3) C26 0.123(5) 0.144(6) 0.118(5) 0.040(4) 0.044(4) -0.010(4) C27 0.091(4) 0.167(6) 0.104(4) 0.046(4) 0.007(3) -0.001(4) C31 0.104(4) 0.098(4) 0.073(3) 0.001(3) -0.009(3) -0.007(3) C32 0.129(5) 0.095(4) 0.084(3) 0.012(3) 0.019(3) 0.000(3) C33 0.111(4) 0.083(3) 0.049(2) 0.010(2) 0.006(2) 0.020(3) C34 0.106(4) 0.086(3) 0.079(3) 0.006(2) -0.002(3) 0.021(3) C35 0.109(4) 0.109(4) 0.056(2) 0.002(2) 0.014(2) 0.015(3) C36 0.122(5) 0.150(5) 0.063(3) -0.002(3) -0.003(3) 0.002(4) C37 0.109(4) 0.120(5) 0.129(5) -0.011(4) -0.034(4) 0.020(4) C41 0.123(4) 0.109(4) 0.071(3) 0.004(3) -0.016(3) 0.040(3) C42 0.122(4) 0.130(5) 0.076(3) 0.000(3) 0.003(3) 0.053(4) C43 0.095(3) 0.110(4) 0.076(3) -0.003(3) 0.015(3) 0.017(3) C44 0.079(3) 0.088(3) 0.082(3) 0.012(2) 0.002(2) 0.018(2) C45 0.127(4) 0.099(3) 0.069(3) 0.015(2) 0.026(3) 0.047(3) C46 0.113(4) 0.100(4) 0.098(4) 0.009(3) 0.014(3) 0.041(3) C47 0.121(5) 0.153(6) 0.090(4) 0.020(4) 0.002(3) 0.046(4) C51 0.100(4) 0.090(3) 0.086(3) -0.002(3) -0.025(3) 0.038(3) C52 0.109(4) 0.103(4) 0.071(3) 0.021(2) 0.014(3) 0.059(3) C53 0.076(2) 0.066(2) 0.076(3) 0.0138(19) 0.019(2) 0.034(2) C54 0.064(2) 0.0487(18) 0.066(2) 0.0001(16) 0.0064(16) 0.0180(16) C55 0.069(2) 0.057(2) 0.086(3) 0.0133(19) 0.001(2) 0.0120(18) C56 0.075(3) 0.067(3) 0.112(4) 0.011(2) -0.018(3) 0.010(2) C57 0.076(3) 0.067(2) 0.078(3) -0.005(2) -0.008(2) 0.012(2) C61 0.082(3) 0.086(3) 0.099(3) 0.001(3) -0.005(3) 0.030(2) C62 0.107(4) 0.058(2) 0.084(3) 0.003(2) -0.033(3) 0.015(2) C63 0.093(3) 0.076(3) 0.068(2) 0.014(2) 0.003(2) 0.010(2) C64 0.100(4) 0.203(7) 0.086(3) 0.052(4) 0.030(3) 0.088(4) C65 0.140(5) 0.230(8) 0.093(4) 0.069(5) 0.042(4) 0.120(6) C66 0.111(4) 0.141(5) 0.111(4) 0.039(4) 0.038(3) 0.056(4) C67 0.139(6) 0.48(2) 0.145(7) 0.105(9) 0.044(5) 0.193(10) _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 O1A C11A 1.390(3) . ? C11A C16A 1.380(4) . ? C11A C12A 1.400(4) . ? C12A C13A 1.392(4) . ? C12A C1A 1.512(4) . ? C13A C14A 1.389(4) . ? C14A C15A 1.393(4) . ? C14A C10A 1.535(4) . ? C15A C16A 1.394(4) . ? C16A C7A 1.521(4) . ? C10A C17A 1.521(5) . ? C10A C18A 1.534(5) . ? C10A C19A 1.542(5) . ? C1A C26A 1.511(4) . ? O2A C21A 1.382(3) . ? C21A C22A 1.384(4) . ? C21A C26A 1.400(4) . ? C22A C23A 1.393(4) . ? C22A C2A 1.521(4) . ? C23A C24A 1.390(4) . ? C24A C25A 1.392(4) . ? C24A C20A 1.533(4) . ? C25A C26A 1.382(4) . ? C20A C27A 1.498(5) . ? C20A C28A 1.510(6) . ? C20A C29A 1.567(6) . ? C2A C36A 1.513(4) . ? O3A C31A 1.387(3) . ? C31A C32A 1.395(4) . ? C31A C36A 1.395(4) . ? C32A C33A 1.383(4) . ? C32A C3A 1.523(4) . ? C33A C34A 1.404(4) . ? C34A C35A 1.387(4) . ? C34A C30A 1.536(4) . ? C35A C36A 1.390(4) . ? C30A C37A 1.531(5) . ? C30A C39A 1.533(5) . ? C30A C38A 1.541(4) . ? C3A C46A 1.519(4) . ? O4A C41A 1.372(4) . ? C41A C46A 1.388(4) . ? C41A C42A 1.399(4) . ? C42A C43A 1.387(5) . ? C42A C4A 1.523(5) . ? C43A C44A 1.388(5) . ? C44A C45A 1.399(4) . ? C44A C40A 1.531(5) . ? C45A C46A 1.384(5) . ? C40A C48A 1.460(7) . ? C40A C47A 1.485(7) . ? C40A C49A 1.556(7) . ? C4A C56A 1.511(4) . ? O5A C51A 1.383(3) . ? C51A C52A 1.390(4) . ? C51A C56A 1.394(5) . ? C52A C53A 1.392(4) . ? C52A C5A 1.514(5) . ? C53A C54A 1.386(5) . ? C54A C55A 1.383(4) . ? C54A C50A 1.540(4) . ? C55A C56A 1.394(4) . ? C50A C58A 1.516(6) . ? C50A C57A 1.519(6) . ? C50A C59A 1.525(6) . ? C5A C66A 1.522(5) . ? O6A C61A 1.377(4) . ? C61A C66A 1.394(4) . ? C61A C62A 1.397(5) . ? C62A C63A 1.384(5) . ? C62A C6A 1.513(5) . ? C63A C64A 1.403(5) . ? C64A C65A 1.379(5) . ? C64A C60A 1.533(5) . ? C65A C66A 1.384(5) . ? C60A C69A 1.504(7) . ? C60A C67A 1.530(7) . ? C60A C68A 1.537(8) . ? C6A C76A 1.515(5) . ? O7A C71A 1.386(4) . ? C71A C76A 1.392(5) . ? C71A C72A 1.395(5) . ? C72A C73A 1.381(5) . ? C72A C7A 1.524(4) . ? C73A C74A 1.392(5) . ? C74A C75A 1.395(6) . ? C74A C70A 1.532(6) . ? C75A C76A 1.391(5) . ? C70A C77A 1.464(8) . ? C70A C78A 1.523(8) . ? C70A C79A 1.549(10) . ? O1B C11B 1.381(3) . ? C11B C12B 1.391(4) . ? C11B C16B 1.393(4) . ? C12B C13B 1.393(4) . ? C12B C1B 1.520(4) . ? C13B C14B 1.389(4) . ? C14B C15B 1.395(4) . ? C14B C10B 1.541(4) . ? C15B C16B 1.384(4) . ? C16B C7B 1.516(4) . ? C10B C18B 1.524(5) . ? C10B C17B 1.528(5) . ? C10B C19B 1.533(5) . ? C1B C26B 1.512(4) . ? O2B C21B 1.383(3) . ? C21B C26B 1.389(4) . ? C21B C22B 1.394(4) . ? C22B C23B 1.387(4) . ? C22B C2B 1.520(4) . ? C23B C24B 1.386(4) . ? C24B C25B 1.397(4) . ? C24B C20B 1.533(4) . ? C25B C26B 1.388(4) . ? C20B C27B 1.512(6) . ? C20B C28B 1.512(5) . ? C20B C29B 1.525(6) . ? C2B C36B 1.508(5) . ? O3B C31B 1.381(4) . ? C31B C36B 1.387(4) . ? C31B C32B 1.393(5) . ? C32B C33B 1.387(4) . ? C32B C3B 1.523(4) . ? C33B C34B 1.403(4) . ? C34B C35B 1.377(4) . ? C34B C30B 1.544(4) . ? C35B C36B 1.395(4) . ? C30B C38B 1.525(5) . ? C30B C37B 1.528(5) . ? C30B C39B 1.535(5) . ? C3B C46B 1.518(4) . ? O4B C41B 1.381(4) . ? C41B C46B 1.386(5) . ? C41B C42B 1.391(4) . ? C42B C43B 1.387(5) . ? C42B C4B 1.516(5) . ? C43B C44B 1.393(5) . ? C44B C45B 1.404(4) . ? C44B C40B 1.510(6) . ? C45B C46B 1.381(5) . ? C40B C48" 1.431(11) . ? C40B C49" 1.459(9) . ? C40B C48B 1.505(12) . ? C40B C49B 1.543(15) . ? C40B C47" 1.606(12) . ? C40B C47B 1.616(13) . ? C4B C56B 1.522(4) . ? O5B C51B 1.386(3) . ? C51B C56B 1.391(4) . ? C51B C52B 1.395(4) . ? C52B C53B 1.394(4) . ? C52B C5B 1.530(4) . ? C53B C54B 1.394(4) . ? C54B C55B 1.390(4) . ? C54B C50B 1.531(4) . ? C55B C56B 1.386(4) . ? C50B C57" 1.429(13) . ? C50B C59B 1.475(8) . ? C50B C58" 1.504(13) . ? C50B C57B 1.526(8) . ? C50B C58B 1.588(7) . ? C50B C59" 1.605(12) . ? C5B C66B 1.522(4) . ? O6B C61B 1.391(3) . ? C61B C66B 1.386(4) . ? C61B C62B 1.391(4) . ? C62B C63B 1.392(4) . ? C62B C6B 1.521(4) . ? C63B C64B 1.393(4) . ? C64B C65B 1.386(4) . ? C64B C60B 1.545(4) . ? C65B C66B 1.396(4) . ? C60B C69B 1.526(5) . ? C60B C67B 1.531(4) . ? C60B C68B 1.540(4) . ? C6B C76B 1.523(4) . ? O7B C71B 1.375(4) . ? C71B C76B 1.394(4) . ? C71B C72B 1.401(4) . ? C72B C73B 1.372(4) . ? C72B C7B 1.527(4) . ? C73B C74B 1.401(4) . ? C74B C75B 1.386(4) . ? C74B C70B 1.532(4) . ? C75B C76B 1.392(4) . ? C70B C77B 1.516(5) . ? C70B C79B 1.521(5) . ? C70B C78B 1.536(5) . ? C11 C12 1.336(7) . ? C11 C16 1.341(7) . ? C12 C13 1.384(7) . ? C13 C14 1.435(7) . ? C14 C15 1.407(6) . ? C14 C17 1.475(7) . ? C15 C16 1.346(6) . ? C21 C22 1.310(7) . ? C21 C26 1.435(9) . ? C22 C23 1.458(7) . ? C23 C24 1.305(7) . ? C24 C25 1.432(7) . ? C24 C27 1.464(8) . ? C25 C26 1.305(9) . ? C31 C32 1.328(7) . ? C31 C36 1.412(8) . ? C32 C33 1.431(7) . ? C33 C34 1.340(7) . ? C34 C35 1.387(6) . ? C34 C37 1.479(7) . ? C35 C36 1.352(8) . ? C41 C46 1.298(7) . ? C41 C42 1.416(8) . ? C42 C43 1.344(7) . ? C43 C44 1.406(7) . ? C44 C45 1.326(7) . ? C44 C47 1.450(7) . ? C45 C46 1.425(7) . ? C51 C56 1.375(7) . ? C51 C52 1.387(7) . ? C52 C53 1.384(6) . ? C53 C54 1.375(5) . ? C54 C55 1.391(5) . ? C54 C57 1.489(5) . ? C55 C56 1.372(6) . ? C61 C66 1.335(7) . ? C61 C62 1.385(7) . ? C62 C63 1.378(7) . ? C63 C64 1.383(7) . ? C64 C65 1.363(8) . ? C64 C67 1.513(8) . ? C65 C66 1.378(8) . ? C71 C76 1.333(11) . ? C71 C72 1.382(11) . ? C72 C73 1.285(12) . ? C73 C74 1.408(10) . ? C74 C75 1.391(11) . ? C74 C77 1.515(12) . ? C75 C76 1.387(11) . ? C81 C86 1.318(14) . ? C81 C82 1.391(14) . ? C82 C83 1.430(13) . ? C83 C84 1.292(12) . ? C84 C85 1.428(13) . ? C84 C87 1.503(15) . ? C85 C86 1.401(15) . ? C91 C92 1.362(13) . ? C91 C96 1.378(14) . ? C92 C93 1.350(13) . ? C93 C94 1.391(12) . ? C93 C97 1.589(14) . ? C94 C95 1.341(11) . ? C95 C96 1.415(13) . ? 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 C16A C11A O1A 118.0(2) . . ? C16A C11A C12A 121.7(3) . . ? O1A C11A C12A 120.3(3) . . ? C13A C12A C11A 117.2(3) . . ? C13A C12A C1A 120.6(2) . . ? C11A C12A C1A 122.2(2) . . ? C14A C13A C12A 123.4(3) . . ? C13A C14A C15A 116.6(3) . . ? C13A C14A C10A 120.3(3) . . ? C15A C14A C10A 123.1(3) . . ? C14A C15A C16A 122.5(3) . . ? C11A C16A C15A 118.4(3) . . ? C11A C16A C7A 121.2(3) . . ? C15A C16A C7A 120.3(3) . . ? C17A C10A C18A 109.1(3) . . ? C17A C10A C14A 111.9(3) . . ? C18A C10A C14A 108.0(3) . . ? C17A C10A C19A 108.3(3) . . ? C18A C10A C19A 108.8(3) . . ? C14A C10A C19A 110.8(3) . . ? C26A C1A C12A 115.0(2) . . ? O2A C21A C22A 121.3(3) . . ? O2A C21A C26A 117.5(3) . . ? C22A C21A C26A 121.2(3) . . ? C21A C22A C23A 118.6(3) . . ? C21A C22A C2A 121.9(2) . . ? C23A C22A C2A 119.5(3) . . ? C24A C23A C22A 122.2(3) . . ? C23A C24A C25A 117.1(3) . . ? C23A C24A C20A 122.4(3) . . ? C25A C24A C20A 120.5(3) . . ? C26A C25A C24A 122.8(3) . . ? C25A C26A C21A 118.1(3) . . ? C25A C26A C1A 120.6(3) . . ? C21A C26A C1A 121.3(2) . . ? C27A C20A C28A 113.2(4) . . ? C27A C20A C24A 113.0(3) . . ? C28A C20A C24A 109.6(3) . . ? C27A C20A C29A 104.8(4) . . ? C28A C20A C29A 107.8(4) . . ? C24A C20A C29A 108.2(3) . . ? C36A C2A C22A 114.5(2) . . ? O3A C31A C32A 119.8(3) . . ? O3A C31A C36A 118.8(3) . . ? C32A C31A C36A 121.4(3) . . ? C33A C32A C31A 118.0(3) . . ? C33A C32A C3A 120.3(3) . . ? C31A C32A C3A 121.7(3) . . ? C32A C33A C34A 122.7(3) . . ? C35A C34A C33A 117.0(3) . . ? C35A C34A C30A 123.2(3) . . ? C33A C34A C30A 119.9(3) . . ? C34A C35A C36A 122.5(3) . . ? C35A C36A C31A 118.3(3) . . ? C35A C36A C2A 120.6(3) . . ? C31A C36A C2A 121.1(3) . . ? C37A C30A C39A 108.6(3) . . ? C37A C30A C34A 112.0(3) . . ? C39A C30A C34A 109.8(2) . . ? C37A C30A C38A 107.7(3) . . ? C39A C30A C38A 109.7(3) . . ? C34A C30A C38A 109.0(2) . . ? C46A C3A C32A 112.8(2) . . ? O4A C41A C46A 118.1(3) . . ? O4A C41A C42A 120.6(3) . . ? C46A C41A C42A 121.2(3) . . ? C43A C42A C41A 117.8(3) . . ? C43A C42A C4A 120.8(3) . . ? C41A C42A C4A 121.4(3) . . ? C42A C43A C44A 123.2(3) . . ? C43A C44A C45A 116.6(3) . . ? C43A C44A C40A 120.9(3) . . ? C45A C44A C40A 122.5(3) . . ? C46A C45A C44A 122.6(3) . . ? C45A C46A C41A 118.5(3) . . ? C45A C46A C3A 120.9(3) . . ? C41A C46A C3A 120.6(3) . . ? C48A C40A C47A 111.7(6) . . ? C48A C40A C44A 111.6(4) . . ? C47A C40A C44A 113.1(3) . . ? C48A C40A C49A 104.4(6) . . ? C47A C40A C49A 108.4(5) . . ? C44A C40A C49A 107.2(3) . . ? C56A C4A C42A 115.0(3) . . ? O5A C51A C52A 121.4(3) . . ? O5A C51A C56A 117.1(3) . . ? C52A C51A C56A 121.4(3) . . ? C51A C52A C53A 117.8(3) . . ? C51A C52A C5A 121.6(3) . . ? C53A C52A C5A 120.5(3) . . ? C54A C53A C52A 123.1(3) . . ? C55A C54A C53A 116.8(3) . . ? C55A C54A C50A 120.6(3) . . ? C53A C54A C50A 122.6(3) . . ? C54A C55A C56A 123.0(3) . . ? C55A C56A C51A 117.9(3) . . ? C55A C56A C4A 120.5(3) . . ? C51A C56A C4A 121.7(3) . . ? C58A C50A C57A 109.9(4) . . ? C58A C50A C59A 110.4(4) . . ? C57A C50A C59A 106.3(3) . . ? C58A C50A C54A 107.2(3) . . ? C57A C50A C54A 112.6(3) . . ? C59A C50A C54A 110.6(3) . . ? C52A C5A C66A 117.1(3) . . ? O6A C61A C66A 117.8(3) . . ? O6A C61A C62A 120.7(3) . . ? C66A C61A C62A 121.5(3) . . ? C63A C62A C61A 117.4(3) . . ? C63A C62A C6A 121.8(3) . . ? C61A C62A C6A 120.7(3) . . ? C62A C63A C64A 122.8(3) . . ? C65A C64A C63A 117.2(3) . . ? C65A C64A C60A 122.9(3) . . ? C63A C64A C60A 119.8(3) . . ? C64A C65A C66A 122.4(3) . . ? C65A C66A C61A 118.5(3) . . ? C65A C66A C5A 120.2(3) . . ? C61A C66A C5A 121.2(3) . . ? C69A C60A C67A 110.6(4) . . ? C69A C60A C64A 109.6(4) . . ? C67A C60A C64A 112.0(4) . . ? C69A C60A C68A 109.3(5) . . ? C67A C60A C68A 106.6(4) . . ? C64A C60A C68A 108.7(4) . . ? C62A C6A C76A 113.7(3) . . ? O7A C71A C76A 117.2(3) . . ? O7A C71A C72A 121.0(3) . . ? C76A C71A C72A 121.8(3) . . ? C73A C72A C71A 118.0(3) . . ? C73A C72A C7A 119.8(3) . . ? C71A C72A C7A 122.2(3) . . ? C72A C73A C74A 123.1(4) . . ? C73A C74A C75A 116.6(3) . . ? C73A C74A C70A 121.6(4) . . ? C75A C74A C70A 121.8(4) . . ? C76A C75A C74A 123.0(3) . . ? C75A C76A C71A 117.5(3) . . ? C75A C76A C6A 119.6(3) . . ? C71A C76A C6A 122.9(3) . . ? C77A C70A C78A 109.2(6) . . ? C77A C70A C74A 113.7(4) . . ? C78A C70A C74A 108.6(4) . . ? C77A C70A C79A 109.4(6) . . ? C78A C70A C79A 105.6(6) . . ? C74A C70A C79A 110.1(5) . . ? C16A C7A C72A 113.7(2) . . ? O1B C11B C12B 120.4(2) . . ? O1B C11B C16B 118.2(2) . . ? C12B C11B C16B 121.4(3) . . ? C11B C12B C13B 118.1(3) . . ? C11B C12B C1B 122.2(2) . . ? C13B C12B C1B 119.7(2) . . ? C14B C13B C12B 122.3(3) . . ? C13B C14B C15B 117.0(3) . . ? C13B C14B C10B 122.6(3) . . ? C15B C14B C10B 120.4(3) . . ? C16B C15B C14B 122.8(3) . . ? C15B C16B C11B 118.0(3) . . ? C15B C16B C7B 120.8(3) . . ? C11B C16B C7B 121.2(3) . . ? C18B C10B C17B 108.5(3) . . ? C18B C10B C19B 110.1(3) . . ? C17B C10B C19B 107.9(3) . . ? C18B C10B C14B 109.2(3) . . ? C17B C10B C14B 112.0(3) . . ? C19B C10B C14B 109.2(3) . . ? C26B C1B C12B 115.2(2) . . ? O2B C21B C26B 117.3(3) . . ? O2B C21B C22B 121.3(3) . . ? C26B C21B C22B 121.5(3) . . ? C23B C22B C21B 117.9(3) . . ? C23B C22B C2B 120.2(3) . . ? C21B C22B C2B 121.9(3) . . ? C24B C23B C22B 122.9(3) . . ? C23B C24B C25B 117.2(3) . . ? C23B C24B C20B 121.8(3) . . ? C25B C24B C20B 121.0(3) . . ? C26B C25B C24B 122.1(3) . . ? C25B C26B C21B 118.4(3) . . ? C25B C26B C1B 120.2(2) . . ? C21B C26B C1B 121.3(2) . . ? C27B C20B C28B 110.1(5) . . ? C27B C20B C29B 106.9(5) . . ? C28B C20B C29B 109.7(3) . . ? C27B C20B C24B 111.4(3) . . ? C28B C20B C24B 107.7(3) . . ? C29B C20B C24B 111.0(3) . . ? C36B C2B C22B 113.9(2) . . ? O3B C31B C36B 118.2(3) . . ? O3B C31B C32B 119.8(3) . . ? C36B C31B C32B 121.9(3) . . ? C33B C32B C31B 118.0(3) . . ? C33B C32B C3B 119.9(3) . . ? C31B C32B C3B 121.9(3) . . ? C32B C33B C34B 122.1(3) . . ? C35B C34B C33B 117.5(3) . . ? C35B C34B C30B 123.0(3) . . ? C33B C34B C30B 119.5(3) . . ? C34B C35B C36B 122.6(3) . . ? C31B C36B C35B 117.9(3) . . ? C31B C36B C2B 121.2(3) . . ? C35B C36B C2B 120.9(3) . . ? C38B C30B C37B 108.7(3) . . ? C38B C30B C39B 109.8(3) . . ? C37B C30B C39B 107.7(3) . . ? C38B C30B C34B 109.5(2) . . ? C37B C30B C34B 111.9(3) . . ? C39B C30B C34B 109.4(3) . . ? C46B C3B C32B 116.8(2) . . ? O4B C41B C46B 118.9(3) . . ? O4B C41B C42B 119.4(3) . . ? C46B C41B C42B 121.7(3) . . ? C43B C42B C41B 118.0(3) . . ? C43B C42B C4B 120.5(3) . . ? C41B C42B C4B 121.5(3) . . ? C42B C43B C44B 123.1(3) . . ? C43B C44B C45B 115.9(3) . . ? C43B C44B C40B 121.8(3) . . ? C45B C44B C40B 122.2(3) . . ? C46B C45B C44B 123.2(3) . . ? C45B C46B C41B 118.0(3) . . ? C45B C46B C3B 120.0(3) . . ? C41B C46B C3B 121.9(3) . . ? C48" C40B C49" 130.1(7) . . ? C48" C40B C48B 132.5(7) . . ? C49" C40B C48B 41.5(5) . . ? C48" C40B C44B 109.1(5) . . ? C49" C40B C44B 104.4(4) . . ? C48B C40B C44B 118.2(6) . . ? C48" C40B C49B 57.5(7) . . ? C49" C40B C49B 137.2(7) . . ? C48B C40B C49B 99.1(8) . . ? C44B C40B C49B 111.3(6) . . ? C48" C40B C47" 102.2(7) . . ? C49" C40B C47" 103.2(6) . . ? C48B C40B C47" 61.9(6) . . ? C44B C40B C47" 105.5(5) . . ? C49B C40B C47" 45.3(6) . . ? C48" C40B C47B 41.8(5) . . ? C49" C40B C47B 90.1(6) . . ? C48B C40B C47B 112.9(7) . . ? C44B C40B C47B 116.8(5) . . ? C49B C40B C47B 94.2(8) . . ? C47" C40B C47B 130.7(7) . . ? C42B C4B C56B 113.0(3) . . ? O5B C51B C56B 117.3(3) . . ? O5B C51B C52B 121.3(3) . . ? C56B C51B C52B 121.4(3) . . ? C53B C52B C51B 117.4(3) . . ? C53B C52B C5B 119.4(3) . . ? C51B C52B C5B 123.0(3) . . ? C52B C53B C54B 123.3(3) . . ? C55B C54B C53B 116.7(3) . . ? C55B C54B C50B 120.5(3) . . ? C53B C54B C50B 122.8(3) . . ? C56B C55B C54B 122.5(3) . . ? C55B C56B C51B 118.7(3) . . ? C55B C56B C4B 119.5(3) . . ? C51B C56B C4B 121.8(3) . . ? C57" C50B C59B 125.9(7) . . ? C57" C50B C58" 116.9(8) . . ? C59B C50B C58" 59.1(6) . . ? C57" C50B C57B 31.1(5) . . ? C59B C50B C57B 112.8(5) . . ? C58" C50B C57B 139.5(6) . . ? C57" C50B C54B 116.2(6) . . ? C59B C50B C54B 114.1(4) . . ? C58" C50B C54B 110.6(6) . . ? C57B C50B C54B 108.4(4) . . ? C57" C50B C58B 78.8(6) . . ? C59B C50B C58B 105.4(4) . . ? C58" C50B C58B 48.6(5) . . ? C57B C50B C58B 109.7(4) . . ? C54B C50B C58B 106.1(3) . . ? C57" C50B C59" 104.7(7) . . ? C59B C50B C59" 38.6(5) . . ? C58" C50B C59" 97.1(7) . . ? C57B C50B C59" 79.9(5) . . ? C54B C50B C59" 109.1(5) . . ? C58B C50B C59" 138.1(5) . . ? C66B C5B C52B 119.7(2) . . ? C66B C61B O6B 117.2(3) . . ? C66B C61B C62B 122.4(3) . . ? O6B C61B C62B 120.4(2) . . ? C61B C62B C63B 117.0(3) . . ? C61B C62B C6B 122.2(3) . . ? C63B C62B C6B 120.7(3) . . ? C62B C63B C64B 123.0(3) . . ? C65B C64B C63B 117.3(3) . . ? C65B C64B C60B 122.6(3) . . ? C63B C64B C60B 120.1(3) . . ? C64B C65B C66B 122.1(3) . . ? C61B C66B C65B 118.0(3) . . ? C61B C66B C5B 121.3(2) . . ? C65B C66B C5B 120.5(2) . . ? C69B C60B C67B 109.6(3) . . ? C69B C60B C68B 108.6(3) . . ? C67B C60B C68B 107.8(2) . . ? C69B C60B C64B 109.0(2) . . ? C67B C60B C64B 111.9(3) . . ? C68B C60B C64B 109.8(2) . . ? C62B C6B C76B 115.1(2) . . ? O7B C71B C76B 119.0(3) . . ? O7B C71B C72B 120.0(3) . . ? C76B C71B C72B 121.0(3) . . ? C73B C72B C71B 118.3(3) . . ? C73B C72B C7B 120.2(3) . . ? C71B C72B C7B 121.5(3) . . ? C72B C73B C74B 122.9(3) . . ? C75B C74B C73B 116.8(3) . . ? C75B C74B C70B 123.5(3) . . ? C73B C74B C70B 119.7(3) . . ? C74B C75B C76B 122.8(3) . . ? C75B C76B C71B 118.1(3) . . ? C75B C76B C6B 120.1(3) . . ? C71B C76B C6B 121.8(3) . . ? C77B C70B C79B 108.8(3) . . ? C77B C70B C74B 111.9(3) . . ? C79B C70B C74B 110.3(3) . . ? C77B C70B C78B 106.8(3) . . ? C79B C70B C78B 109.6(3) . . ? C74B C70B C78B 109.3(3) . . ? C16B C7B C72B 114.0(2) . . ? C12 C11 C16 120.9(5) . . ? C11 C12 C13 120.9(5) . . ? C12 C13 C14 119.4(4) . . ? C15 C14 C13 116.2(4) . . ? C15 C14 C17 121.2(5) . . ? C13 C14 C17 122.6(5) . . ? C16 C15 C14 120.9(4) . . ? C11 C16 C15 121.8(4) . . ? C22 C21 C26 118.8(6) . . ? C21 C22 C23 119.9(5) . . ? C24 C23 C22 120.9(5) . . ? C23 C24 C25 118.2(6) . . ? C23 C24 C27 119.5(5) . . ? C25 C24 C27 122.2(6) . . ? C26 C25 C24 121.4(6) . . ? C25 C26 C21 120.7(6) . . ? C32 C31 C36 117.5(5) . . ? C31 C32 C33 121.3(5) . . ? C34 C33 C32 120.7(4) . . ? C33 C34 C35 117.8(5) . . ? C33 C34 C37 121.7(5) . . ? C35 C34 C37 120.5(5) . . ? C36 C35 C34 121.7(5) . . ? C35 C36 C31 120.9(5) . . ? C46 C41 C42 117.7(5) . . ? C43 C42 C41 122.5(5) . . ? C42 C43 C44 118.5(5) . . ? C45 C44 C43 119.0(5) . . ? C45 C44 C47 121.1(5) . . ? C43 C44 C47 119.7(5) . . ? C44 C45 C46 121.1(5) . . ? C41 C46 C45 120.9(5) . . ? C56 C51 C52 119.1(4) . . ? C53 C52 C51 120.4(4) . . ? C54 C53 C52 120.8(4) . . ? C53 C54 C55 117.9(4) . . ? C53 C54 C57 121.4(4) . . ? C55 C54 C57 120.7(4) . . ? C56 C55 C54 121.7(4) . . ? C55 C56 C51 120.1(4) . . ? C66 C61 C62 120.4(5) . . ? C63 C62 C61 119.3(4) . . ? C62 C63 C64 120.8(5) . . ? C65 C64 C63 117.7(5) . . ? C65 C64 C67 121.9(5) . . ? C63 C64 C67 120.3(5) . . ? C64 C65 C66 121.8(5) . . ? C61 C66 C65 120.0(5) . . ? C76 C71 C72 121.5(8) . . ? C73 C72 C71 120.2(8) . . ? C72 C73 C74 121.9(9) . . ? C75 C74 C73 117.0(7) . . ? C75 C74 C77 122.2(7) . . ? C73 C74 C77 120.8(7) . . ? C76 C75 C74 120.1(7) . . ? C71 C76 C75 118.9(8) . . ? C86 C81 C82 121.5(11) . . ? C81 C82 C83 117.1(9) . . ? C84 C83 C82 122.6(9) . . ? C83 C84 C85 119.1(9) . . ? C83 C84 C87 122.5(10) . . ? C85 C84 C87 118.3(9) . . ? C86 C85 C84 118.9(10) . . ? C81 C86 C85 120.6(12) . . ? C92 C91 C96 121.0(10) . . ? C93 C92 C91 122.4(10) . . ? C92 C93 C94 116.5(8) . . ? C92 C93 C97 125.1(9) . . ? C94 C93 C97 118.4(8) . . ? C95 C94 C93 123.5(8) . . ? C94 C95 C96 119.1(8) . . ? C91 C96 C95 117.4(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16A C11A C12A C13A 4.3(4) . . . . ? O1A C11A C12A C13A -176.7(2) . . . . ? C16A C11A C12A C1A -173.3(3) . . . . ? O1A C11A C12A C1A 5.7(4) . . . . ? C11A C12A C13A C14A -2.3(4) . . . . ? C1A C12A C13A C14A 175.3(3) . . . . ? C12A C13A C14A C15A -1.1(4) . . . . ? C12A C13A C14A C10A 177.9(3) . . . . ? C13A C14A C15A C16A 2.7(4) . . . . ? C10A C14A C15A C16A -176.3(3) . . . . ? O1A C11A C16A C15A 178.1(2) . . . . ? C12A C11A C16A C15A -2.9(4) . . . . ? O1A C11A C16A C7A -2.7(4) . . . . ? C12A C11A C16A C7A 176.3(3) . . . . ? C14A C15A C16A C11A -0.8(4) . . . . ? C14A C15A C16A C7A -179.9(3) . . . . ? C13A C14A C10A C17A 174.6(3) . . . . ? C15A C14A C10A C17A -6.5(4) . . . . ? C13A C14A C10A C18A -65.4(3) . . . . ? C15A C14A C10A C18A 113.5(3) . . . . ? C13A C14A C10A C19A 53.7(4) . . . . ? C15A C14A C10A C19A -127.5(3) . . . . ? C13A C12A C1A C26A 85.2(3) . . . . ? C11A C12A C1A C26A -97.3(3) . . . . ? O2A C21A C22A C23A 179.3(3) . . . . ? C26A C21A C22A C23A -1.0(4) . . . . ? O2A C21A C22A C2A -1.2(4) . . . . ? C26A C21A C22A C2A 178.5(3) . . . . ? C21A C22A C23A C24A 0.3(5) . . . . ? C2A C22A C23A C24A -179.3(3) . . . . ? C22A C23A C24A C25A 0.4(5) . . . . ? C22A C23A C24A C20A -178.6(3) . . . . ? C23A C24A C25A C26A -0.3(4) . . . . ? C20A C24A C25A C26A 178.7(3) . . . . ? C24A C25A C26A C21A -0.4(4) . . . . ? C24A C25A C26A C1A -179.0(3) . . . . ? O2A C21A C26A C25A -179.2(3) . . . . ? C22A C21A C26A C25A 1.0(4) . . . . ? O2A C21A C26A C1A -0.6(4) . . . . ? C22A C21A C26A C1A 179.6(3) . . . . ? C12A C1A C26A C25A -96.8(3) . . . . ? C12A C1A C26A C21A 84.6(3) . . . . ? C23A C24A C20A C27A -12.6(5) . . . . ? C25A C24A C20A C27A 168.4(4) . . . . ? C23A C24A C20A C28A 114.6(4) . . . . ? C25A C24A C20A C28A -64.3(4) . . . . ? C23A C24A C20A C29A -128.1(4) . . . . ? C25A C24A C20A C29A 52.9(4) . . . . ? C21A C22A C2A C36A 89.7(3) . . . . ? C23A C22A C2A C36A -90.8(3) . . . . ? O3A C31A C32A C33A 178.6(2) . . . . ? C36A C31A C32A C33A -2.0(4) . . . . ? O3A C31A C32A C3A -2.5(4) . . . . ? C36A C31A C32A C3A 176.9(3) . . . . ? C31A C32A C33A C34A -0.1(4) . . . . ? C3A C32A C33A C34A -178.9(3) . . . . ? C32A C33A C34A C35A 1.4(4) . . . . ? C32A C33A C34A C30A -179.4(3) . . . . ? C33A C34A C35A C36A -0.9(4) . . . . ? C30A C34A C35A C36A -180.0(3) . . . . ? C34A C35A C36A C31A -1.1(4) . . . . ? C34A C35A C36A C2A 177.4(3) . . . . ? O3A C31A C36A C35A -178.1(2) . . . . ? C32A C31A C36A C35A 2.5(4) . . . . ? O3A C31A C36A C2A 3.5(4) . . . . ? C32A C31A C36A C2A -175.9(2) . . . . ? C22A C2A C36A C35A 89.7(3) . . . . ? C22A C2A C36A C31A -91.9(3) . . . . ? C35A C34A C30A C37A 1.5(4) . . . . ? C33A C34A C30A C37A -177.6(3) . . . . ? C35A C34A C30A C39A -119.2(3) . . . . ? C33A C34A C30A C39A 61.7(4) . . . . ? C35A C34A C30A C38A 120.6(3) . . . . ? C33A C34A C30A C38A -58.5(4) . . . . ? C33A C32A C3A C46A 77.9(3) . . . . ? C31A C32A C3A C46A -101.0(3) . . . . ? O4A C41A C42A C43A 177.4(3) . . . . ? C46A C41A C42A C43A -4.1(4) . . . . ? O4A C41A C42A C4A -4.2(4) . . . . ? C46A C41A C42A C4A 174.2(3) . . . . ? C41A C42A C43A C44A 1.2(5) . . . . ? C4A C42A C43A C44A -177.2(3) . . . . ? C42A C43A C44A C45A 1.6(5) . . . . ? C42A C43A C44A C40A -176.7(3) . . . . ? C43A C44A C45A C46A -1.8(4) . . . . ? C40A C44A C45A C46A 176.6(3) . . . . ? C44A C45A C46A C41A -1.0(4) . . . . ? C44A C45A C46A C3A 178.7(3) . . . . ? O4A C41A C46A C45A -177.5(3) . . . . ? C42A C41A C46A C45A 4.0(4) . . . . ? O4A C41A C46A C3A 2.8(4) . . . . ? C42A C41A C46A C3A -175.7(3) . . . . ? C32A C3A C46A C45A -113.4(3) . . . . ? C32A C3A C46A C41A 66.3(4) . . . . ? C43A C44A C40A C48A -46.6(7) . . . . ? C45A C44A C40A C48A 135.2(6) . . . . ? C43A C44A C40A C47A -173.4(5) . . . . ? C45A C44A C40A C47A 8.3(6) . . . . ? C43A C44A C40A C49A 67.1(5) . . . . ? C45A C44A C40A C49A -111.1(5) . . . . ? C43A C42A C4A C56A -97.9(3) . . . . ? C41A C42A C4A C56A 83.8(3) . . . . ? O5A C51A C52A C53A -180.0(3) . . . . ? C56A C51A C52A C53A -0.1(4) . . . . ? O5A C51A C52A C5A 2.5(4) . . . . ? C56A C51A C52A C5A -177.7(3) . . . . ? C51A C52A C53A C54A -0.9(5) . . . . ? C5A C52A C53A C54A 176.7(3) . . . . ? C52A C53A C54A C55A 1.2(5) . . . . ? C52A C53A C54A C50A -175.4(3) . . . . ? C53A C54A C55A C56A -0.7(5) . . . . ? C50A C54A C55A C56A 176.1(3) . . . . ? C54A C55A C56A C51A -0.2(5) . . . . ? C54A C55A C56A C4A 179.5(3) . . . . ? O5A C51A C56A C55A -179.5(3) . . . . ? C52A C51A C56A C55A 0.6(4) . . . . ? O5A C51A C56A C4A 0.8(4) . . . . ? C52A C51A C56A C4A -179.1(3) . . . . ? C42A C4A C56A C55A 84.7(3) . . . . ? C42A C4A C56A C51A -95.5(3) . . . . ? C55A C54A C50A C58A -73.4(5) . . . . ? C53A C54A C50A C58A 103.2(5) . . . . ? C55A C54A C50A C57A 165.7(3) . . . . ? C53A C54A C50A C57A -17.7(5) . . . . ? C55A C54A C50A C59A 47.0(4) . . . . ? C53A C54A C50A C59A -136.5(4) . . . . ? C51A C52A C5A C66A -66.4(4) . . . . ? C53A C52A C5A C66A 116.1(3) . . . . ? O6A C61A C62A C63A -175.7(3) . . . . ? C66A C61A C62A C63A 3.2(5) . . . . ? O6A C61A C62A C6A 6.4(5) . . . . ? C66A C61A C62A C6A -174.6(3) . . . . ? C61A C62A C63A C64A -0.9(6) . . . . ? C6A C62A C63A C64A 176.9(4) . . . . ? C62A C63A C64A C65A -1.3(6) . . . . ? C62A C63A C64A C60A 178.8(4) . . . . ? C63A C64A C65A C66A 1.4(6) . . . . ? C60A C64A C65A C66A -178.8(4) . . . . ? C64A C65A C66A C61A 0.8(5) . . . . ? C64A C65A C66A C5A -175.3(3) . . . . ? O6A C61A C66A C65A 175.8(3) . . . . ? C62A C61A C66A C65A -3.2(5) . . . . ? O6A C61A C66A C5A -8.1(4) . . . . ? C62A C61A C66A C5A 172.9(3) . . . . ? C52A C5A C66A C65A -80.3(4) . . . . ? C52A C5A C66A C61A 103.7(3) . . . . ? C65A C64A C60A C69A -124.3(5) . . . . ? C63A C64A C60A C69A 55.5(6) . . . . ? C65A C64A C60A C67A -1.2(6) . . . . ? C63A C64A C60A C67A 178.6(4) . . . . ? C65A C64A C60A C68A 116.3(5) . . . . ? C63A C64A C60A C68A -63.9(5) . . . . ? C63A C62A C6A C76A -91.5(4) . . . . ? C61A C62A C6A C76A 86.2(4) . . . . ? O7A C71A C72A C73A 179.9(3) . . . . ? C76A C71A C72A C73A -0.2(5) . . . . ? O7A C71A C72A C7A 0.6(4) . . . . ? C76A C71A C72A C7A -179.6(3) . . . . ? C71A C72A C73A C74A -0.5(5) . . . . ? C7A C72A C73A C74A 178.9(3) . . . . ? C72A C73A C74A C75A 0.2(6) . . . . ? C72A C73A C74A C70A 179.7(4) . . . . ? C73A C74A C75A C76A 0.8(6) . . . . ? C70A C74A C75A C76A -178.8(4) . . . . ? C74A C75A C76A C71A -1.4(6) . . . . ? C74A C75A C76A C6A -179.8(4) . . . . ? O7A C71A C76A C75A -179.0(3) . . . . ? C72A C71A C76A C75A 1.1(5) . . . . ? O7A C71A C76A C6A -0.6(5) . . . . ? C72A C71A C76A C6A 179.5(3) . . . . ? C62A C6A C76A C75A 86.0(4) . . . . ? C62A C6A C76A C71A -92.4(4) . . . . ? C73A C74A C70A C77A 161.9(6) . . . . ? C75A C74A C70A C77A -18.6(8) . . . . ? C73A C74A C70A C78A -76.4(6) . . . . ? C75A C74A C70A C78A 103.1(6) . . . . ? C73A C74A C70A C79A 38.8(7) . . . . ? C75A C74A C70A C79A -141.7(6) . . . . ? C11A C16A C7A C72A 102.1(3) . . . . ? C15A C16A C7A C72A -78.8(3) . . . . ? C73A C72A C7A C16A 102.9(3) . . . . ? C71A C72A C7A C16A -77.8(4) . . . . ? O1B C11B C12B C13B -175.8(2) . . . . ? C16B C11B C12B C13B 6.1(4) . . . . ? O1B C11B C12B C1B 4.6(4) . . . . ? C16B C11B C12B C1B -173.5(3) . . . . ? C11B C12B C13B C14B -1.8(4) . . . . ? C1B C12B C13B C14B 177.8(3) . . . . ? C12B C13B C14B C15B -3.0(4) . . . . ? C12B C13B C14B C10B 177.9(3) . . . . ? C13B C14B C15B C16B 3.8(4) . . . . ? C10B C14B C15B C16B -177.1(3) . . . . ? C14B C15B C16B C11B 0.3(4) . . . . ? C14B C15B C16B C7B 179.9(3) . . . . ? O1B C11B C16B C15B 176.5(2) . . . . ? C12B C11B C16B C15B -5.4(4) . . . . ? O1B C11B C16B C7B -3.2(4) . . . . ? C12B C11B C16B C7B 175.0(3) . . . . ? C13B C14B C10B C18B 113.8(3) . . . . ? C15B C14B C10B C18B -65.2(4) . . . . ? C13B C14B C10B C17B -6.3(4) . . . . ? C15B C14B C10B C17B 174.6(3) . . . . ? C13B C14B C10B C19B -125.8(3) . . . . ? C15B C14B C10B C19B 55.2(4) . . . . ? C11B C12B C1B C26B -93.2(3) . . . . ? C13B C12B C1B C26B 87.2(3) . . . . ? O2B C21B C22B C23B -178.1(3) . . . . ? C26B C21B C22B C23B 1.6(4) . . . . ? O2B C21B C22B C2B 3.4(4) . . . . ? C26B C21B C22B C2B -176.9(3) . . . . ? C21B C22B C23B C24B -0.6(4) . . . . ? C2B C22B C23B C24B 177.9(3) . . . . ? C22B C23B C24B C25B -0.5(4) . . . . ? C22B C23B C24B C20B -176.8(3) . . . . ? C23B C24B C25B C26B 0.7(4) . . . . ? C20B C24B C25B C26B 177.0(3) . . . . ? C24B C25B C26B C21B 0.3(4) . . . . ? C24B C25B C26B C1B -178.0(3) . . . . ? O2B C21B C26B C25B 178.3(2) . . . . ? C22B C21B C26B C25B -1.5(4) . . . . ? O2B C21B C26B C1B -3.5(4) . . . . ? C22B C21B C26B C1B 176.8(3) . . . . ? C12B C1B C26B C25B -91.3(3) . . . . ? C12B C1B C26B C21B 90.5(3) . . . . ? C23B C24B C20B C27B -25.8(6) . . . . ? C25B C24B C20B C27B 158.0(5) . . . . ? C23B C24B C20B C28B 95.1(4) . . . . ? C25B C24B C20B C28B -81.1(4) . . . . ? C23B C24B C20B C29B -144.8(4) . . . . ? C25B C24B C20B C29B 39.0(4) . . . . ? C23B C22B C2B C36B -101.8(3) . . . . ? C21B C22B C2B C36B 76.7(4) . . . . ? O3B C31B C32B C33B 177.7(2) . . . . ? C36B C31B C32B C33B 0.7(4) . . . . ? O3B C31B C32B C3B 2.2(4) . . . . ? C36B C31B C32B C3B -174.8(3) . . . . ? C31B C32B C33B C34B -1.6(4) . . . . ? C3B C32B C33B C34B 174.0(2) . . . . ? C32B C33B C34B C35B 1.6(4) . . . . ? C32B C33B C34B C30B -178.3(3) . . . . ? C33B C34B C35B C36B -0.7(4) . . . . ? C30B C34B C35B C36B 179.1(3) . . . . ? O3B C31B C36B C35B -176.9(2) . . . . ? C32B C31B C36B C35B 0.1(4) . . . . ? O3B C31B C36B C2B 1.2(4) . . . . ? C32B C31B C36B C2B 178.2(3) . . . . ? C34B C35B C36B C31B -0.1(4) . . . . ? C34B C35B C36B C2B -178.2(3) . . . . ? C22B C2B C36B C31B -96.9(3) . . . . ? C22B C2B C36B C35B 81.1(3) . . . . ? C35B C34B C30B C38B 114.7(3) . . . . ? C33B C34B C30B C38B -65.5(4) . . . . ? C35B C34B C30B C37B -5.8(4) . . . . ? C33B C34B C30B C37B 174.0(3) . . . . ? C35B C34B C30B C39B -125.1(3) . . . . ? C33B C34B C30B C39B 54.8(4) . . . . ? C33B C32B C3B C46B 87.4(4) . . . . ? C31B C32B C3B C46B -97.2(4) . . . . ? O4B C41B C42B C43B 178.5(3) . . . . ? C46B C41B C42B C43B -2.4(4) . . . . ? O4B C41B C42B C4B 0.6(4) . . . . ? C46B C41B C42B C4B 179.7(3) . . . . ? C41B C42B C43B C44B 0.2(5) . . . . ? C4B C42B C43B C44B 178.1(3) . . . . ? C42B C43B C44B C45B 1.6(5) . . . . ? C42B C43B C44B C40B -177.5(3) . . . . ? C43B C44B C45B C46B -1.4(5) . . . . ? C40B C44B C45B C46B 177.7(3) . . . . ? C44B C45B C46B C41B -0.6(5) . . . . ? C44B C45B C46B C3B -177.6(3) . . . . ? O4B C41B C46B C45B -178.3(3) . . . . ? C42B C41B C46B C45B 2.6(4) . . . . ? O4B C41B C46B C3B -1.4(4) . . . . ? C42B C41B C46B C3B 179.5(3) . . . . ? C32B C3B C46B C45B -111.1(4) . . . . ? C32B C3B C46B C41B 72.0(4) . . . . ? C43B C44B C40B C48" 139.8(6) . . . . ? C45B C44B C40B C48" -39.3(7) . . . . ? C43B C44B C40B C49" -77.8(5) . . . . ? C45B C44B C40B C49" 103.1(5) . . . . ? C43B C44B C40B C48B -35.4(8) . . . . ? C45B C44B C40B C48B 145.5(7) . . . . ? C43B C44B C40B C49B 78.2(7) . . . . ? C45B C44B C40B C49B -100.9(7) . . . . ? C43B C44B C40B C47" 30.6(6) . . . . ? C45B C44B C40B C47" -148.4(5) . . . . ? C43B C44B C40B C47B -175.3(6) . . . . ? C45B C44B C40B C47B 5.6(7) . . . . ? C43B C42B C4B C56B -91.4(3) . . . . ? C41B C42B C4B C56B 86.5(4) . . . . ? O5B C51B C52B C53B 178.1(2) . . . . ? C56B C51B C52B C53B -2.5(4) . . . . ? O5B C51B C52B C5B 3.0(4) . . . . ? C56B C51B C52B C5B -177.6(3) . . . . ? C51B C52B C53B C54B 1.0(4) . . . . ? C5B C52B C53B C54B 176.3(3) . . . . ? C52B C53B C54B C55B 0.4(4) . . . . ? C52B C53B C54B C50B 178.2(3) . . . . ? C53B C54B C55B C56B -0.3(4) . . . . ? C50B C54B C55B C56B -178.2(3) . . . . ? C54B C55B C56B C51B -1.2(5) . . . . ? C54B C55B C56B C4B -179.8(3) . . . . ? O5B C51B C56B C55B -178.0(3) . . . . ? C52B C51B C56B C55B 2.6(4) . . . . ? O5B C51B C56B C4B 0.6(4) . . . . ? C52B C51B C56B C4B -178.8(3) . . . . ? C42B C4B C56B C55B 84.0(3) . . . . ? C42B C4B C56B C51B -94.6(4) . . . . ? C55B C54B C50B C57" -17.5(8) . . . . ? C53B C54B C50B C57" 164.7(7) . . . . ? C55B C54B C50B C59B -176.8(4) . . . . ? C53B C54B C50B C59B 5.4(5) . . . . ? C55B C54B C50B C58" 118.9(6) . . . . ? C53B C54B C50B C58" -58.9(7) . . . . ? C55B C54B C50B C57B -50.2(5) . . . . ? C53B C54B C50B C57B 132.0(4) . . . . ? C55B C54B C50B C58B 67.6(4) . . . . ? C53B C54B C50B C58B -110.2(4) . . . . ? C55B C54B C50B C59" -135.5(5) . . . . ? C53B C54B C50B C59" 46.7(6) . . . . ? C53B C52B C5B C66B 127.1(3) . . . . ? C51B C52B C5B C66B -57.8(4) . . . . ? C66B C61B C62B C63B -1.8(4) . . . . ? O6B C61B C62B C63B 179.6(3) . . . . ? C66B C61B C62B C6B 176.1(3) . . . . ? O6B C61B C62B C6B -2.5(4) . . . . ? C61B C62B C63B C64B 1.7(4) . . . . ? C6B C62B C63B C64B -176.1(3) . . . . ? C62B C63B C64B C65B -0.8(4) . . . . ? C62B C63B C64B C60B -179.4(3) . . . . ? C63B C64B C65B C66B -0.2(4) . . . . ? C60B C64B C65B C66B 178.3(3) . . . . ? O6B C61B C66B C65B 179.5(2) . . . . ? C62B C61B C66B C65B 0.9(4) . . . . ? O6B C61B C66B C5B -4.7(4) . . . . ? C62B C61B C66B C5B 176.7(3) . . . . ? C64B C65B C66B C61B 0.2(4) . . . . ? C64B C65B C66B C5B -175.7(3) . . . . ? C52B C5B C66B C61B 96.7(3) . . . . ? C52B C5B C66B C65B -87.6(3) . . . . ? C65B C64B C60B C69B -110.9(3) . . . . ? C63B C64B C60B C69B 67.6(4) . . . . ? C65B C64B C60B C67B 10.6(4) . . . . ? C63B C64B C60B C67B -170.9(3) . . . . ? C65B C64B C60B C68B 130.3(3) . . . . ? C63B C64B C60B C68B -51.3(4) . . . . ? C61B C62B C6B C76B 93.8(3) . . . . ? C63B C62B C6B C76B -88.4(3) . . . . ? O7B C71B C72B C73B -178.2(2) . . . . ? C76B C71B C72B C73B 1.4(4) . . . . ? O7B C71B C72B C7B 1.8(4) . . . . ? C76B C71B C72B C7B -178.6(2) . . . . ? C71B C72B C73B C74B 0.3(4) . . . . ? C7B C72B C73B C74B -179.7(3) . . . . ? C72B C73B C74B C75B -1.5(4) . . . . ? C72B C73B C74B C70B 178.1(3) . . . . ? C73B C74B C75B C76B 1.1(4) . . . . ? C70B C74B C75B C76B -178.5(3) . . . . ? C74B C75B C76B C71B 0.5(4) . . . . ? C74B C75B C76B C6B 178.5(3) . . . . ? O7B C71B C76B C75B 177.8(2) . . . . ? C72B C71B C76B C75B -1.8(4) . . . . ? O7B C71B C76B C6B -0.2(4) . . . . ? C72B C71B C76B C6B -179.8(3) . . . . ? C62B C6B C76B C75B 99.1(3) . . . . ? C62B C6B C76B C71B -82.9(3) . . . . ? C75B C74B C70B C77B 1.3(5) . . . . ? C73B C74B C70B C77B -178.3(3) . . . . ? C75B C74B C70B C79B -119.9(4) . . . . ? C73B C74B C70B C79B 60.4(4) . . . . ? C75B C74B C70B C78B 119.5(4) . . . . ? C73B C74B C70B C78B -60.2(4) . . . . ? C15B C16B C7B C72B -88.4(3) . . . . ? C11B C16B C7B C72B 91.2(3) . . . . ? C73B C72B C7B C16B 87.1(3) . . . . ? C71B C72B C7B C16B -92.9(3) . . . . ? C16 C11 C12 C13 0.8(7) . . . . ? C11 C12 C13 C14 -1.0(6) . . . . ? C12 C13 C14 C15 0.9(5) . . . . ? C12 C13 C14 C17 -177.1(4) . . . . ? C13 C14 C15 C16 -0.6(6) . . . . ? C17 C14 C15 C16 177.4(4) . . . . ? C12 C11 C16 C15 -0.5(7) . . . . ? C14 C15 C16 C11 0.4(6) . . . . ? C26 C21 C22 C23 0.0(9) . . . . ? C21 C22 C23 C24 1.4(8) . . . . ? C22 C23 C24 C25 -0.9(8) . . . . ? C22 C23 C24 C27 -177.2(5) . . . . ? C23 C24 C25 C26 -0.9(10) . . . . ? C27 C24 C25 C26 175.3(7) . . . . ? C24 C25 C26 C21 2.3(12) . . . . ? C22 C21 C26 C25 -1.8(12) . . . . ? C36 C31 C32 C33 1.5(9) . . . . ? C31 C32 C33 C34 2.1(9) . . . . ? C32 C33 C34 C35 -3.7(8) . . . . ? C32 C33 C34 C37 179.6(5) . . . . ? C33 C34 C35 C36 1.8(9) . . . . ? C37 C34 C35 C36 178.5(6) . . . . ? C34 C35 C36 C31 1.8(10) . . . . ? C32 C31 C36 C35 -3.4(10) . . . . ? C46 C41 C42 C43 -4.7(10) . . . . ? C41 C42 C43 C44 1.6(9) . . . . ? C42 C43 C44 C45 1.5(8) . . . . ? C42 C43 C44 C47 176.6(6) . . . . ? C43 C44 C45 C46 -1.6(8) . . . . ? C47 C44 C45 C46 -176.6(6) . . . . ? C42 C41 C46 C45 4.6(9) . . . . ? C44 C45 C46 C41 -1.7(9) . . . . ? C56 C51 C52 C53 0.7(7) . . . . ? C51 C52 C53 C54 0.6(6) . . . . ? C52 C53 C54 C55 -1.5(5) . . . . ? C52 C53 C54 C57 178.4(4) . . . . ? C53 C54 C55 C56 1.3(6) . . . . ? C57 C54 C55 C56 -178.6(4) . . . . ? C54 C55 C56 C51 0.0(7) . . . . ? C52 C51 C56 C55 -1.0(7) . . . . ? C66 C61 C62 C63 -0.1(7) . . . . ? C61 C62 C63 C64 -2.2(7) . . . . ? C62 C63 C64 C65 2.4(9) . . . . ? C62 C63 C64 C67 -177.0(8) . . . . ? C63 C64 C65 C66 -0.3(12) . . . . ? C67 C64 C65 C66 179.1(9) . . . . ? C62 C61 C66 C65 2.2(10) . . . . ? C64 C65 C66 C61 -2.1(12) . . . . ? C76 C71 C72 C73 2.8(12) . . . . ? C71 C72 C73 C74 -6.9(12) . . . . ? C72 C73 C74 C75 6.0(11) . . . . ? C72 C73 C74 C77 -176.0(8) . . . . ? C73 C74 C75 C76 -0.9(11) . . . . ? C77 C74 C75 C76 -178.9(8) . . . . ? C72 C71 C76 C75 2.1(12) . . . . ? C74 C75 C76 C71 -2.9(12) . . . . ? C86 C81 C82 C83 4.4(15) . . . . ? C81 C82 C83 C84 -3.3(14) . . . . ? C82 C83 C84 C85 1.1(14) . . . . ? C82 C83 C84 C87 177.0(10) . . . . ? C83 C84 C85 C86 0.2(14) . . . . ? C87 C84 C85 C86 -175.8(10) . . . . ? C82 C81 C86 C85 -3.2(17) . . . . ? C84 C85 C86 C81 0.8(16) . . . . ? C96 C91 C92 C93 -2.7(16) . . . . ? C91 C92 C93 C94 -1.5(14) . . . . ? C91 C92 C93 C97 178.0(10) . . . . ? C92 C93 C94 C95 2.9(13) . . . . ? C97 C93 C94 C95 -176.6(9) . . . . ? C93 C94 C95 C96 -0.2(13) . . . . ? C92 C91 C96 C95 5.3(14) . . . . ? C94 C95 C96 C91 -3.9(13) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1A H1A O2A 0.84 1.81 2.642(3) 172.9 . O2A H2A O3A 0.84 1.81 2.650(3) 173.8 . O3A H3A O4A 0.84 1.86 2.632(3) 153.1 . O4A H4A O5A 0.84 1.80 2.625(3) 165.2 . O5A H5A O6A 0.84 1.90 2.682(3) 155.0 . O6A H6A O7A 0.84 1.87 2.689(3) 166.1 . O7A H7A O1A 0.84 1.93 2.751(3) 165.0 . O1B H1B O2B 0.84 1.81 2.645(3) 174.1 . O2B H2B O3B 0.84 1.79 2.615(3) 167.0 . O3B H3B O4B 0.84 1.78 2.590(3) 161.5 . O4B H4B O5B 0.84 1.80 2.633(3) 169.8 . O5B H5B O6B 0.84 1.83 2.621(3) 157.1 . O6B H6B O7B 0.84 1.79 2.629(3) 179.0 . O7B H7B O1B 0.84 1.84 2.670(3) 171.2 . _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 65.00 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.822 _refine_diff_density_min -0.362 _refine_diff_density_rms 0.059 data_Complex3 _database_code_depnum_ccdc_archive 'CCDC 685281' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C77 H98 O7, 7(C2 H12 B10), 2(C7 H8), 2(C6 H6)' _chemical_formula_sum 'C117 H210 B70 O7' _chemical_formula_weight 2485.55 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 20.5027(3) _cell_length_b 21.7961(2) _cell_length_c 34.1117(4) _cell_angle_alpha 90.0 _cell_angle_beta 97.009(1) _cell_angle_gamma 90.0 _cell_volume 15129.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 22880 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 24.99 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.091 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5272 _exptl_absorpt_coefficient_mu 0.057 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.98619 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 135421 _diffrn_reflns_av_R_equivalents 0.0849 _diffrn_reflns_av_sigmaI/netI 0.0508 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13646 _reflns_number_gt 8416 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_cell_refinement ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_data_reduction ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) (compiled May 8 2007,13:10:02) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+38.0000P] 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 13646 _refine_ls_number_parameters 930 _refine_ls_number_restraints 175 _refine_ls_R_factor_all 0.1528 _refine_ls_R_factor_gt 0.1050 _refine_ls_wR_factor_ref 0.3190 _refine_ls_wR_factor_gt 0.2747 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4184(2) 0.5000 0.35955(11) 0.0525(11) Uani 1 2 d S . . H1 H 0.4016 0.4677 0.3485 0.079 Uiso 0.50 1 d P A 1 C11 C 0.4085(3) 0.5000 0.39904(15) 0.0435(14) Uani 1 2 d S . . C12 C 0.4072(2) 0.44446(18) 0.41899(11) 0.0415(10) Uani 1 1 d . . . C13 C 0.3945(2) 0.44555(19) 0.45794(12) 0.0445(10) Uani 1 1 d . . . H13 H 0.3915 0.4077 0.4714 0.053 Uiso 1 1 calc R . . C14 C 0.3858(3) 0.5000 0.47820(16) 0.0412(13) Uani 1 2 d SD . . C10 C 0.3704(2) 0.5000 0.52092(17) 0.0499(15) Uani 1 2 d SD . . C17 C 0.3841(6) 0.4364(3) 0.5399(3) 0.055(2) Uiso 0.25 1 d PD B -1 H171 H 0.4312 0.4275 0.5417 0.083 Uiso 0.25 1 calc PR B -1 H172 H 0.3594 0.4051 0.5236 0.083 Uiso 0.25 1 calc PR B -1 H173 H 0.3703 0.4362 0.5664 0.083 Uiso 0.25 1 calc PR B -1 C18 C 0.2981(3) 0.5174(5) 0.5229(4) 0.055(2) Uiso 0.25 1 d PD B -1 H181 H 0.2899 0.5588 0.5122 0.083 Uiso 0.25 1 calc PR B -1 H182 H 0.2891 0.5164 0.5505 0.083 Uiso 0.25 1 calc PR B -1 H183 H 0.2694 0.4881 0.5074 0.083 Uiso 0.25 1 calc PR B -1 C19 C 0.4147(5) 0.5469(4) 0.5453(3) 0.055(2) Uiso 0.25 1 d PD B -1 H191 H 0.4608 0.5352 0.5453 0.083 Uiso 0.25 1 calc PR B -1 H192 H 0.4039 0.5475 0.5725 0.083 Uiso 0.25 1 calc PR B -1 H193 H 0.4075 0.5878 0.5336 0.083 Uiso 0.25 1 calc PR B -1 C17' C 0.3495(6) 0.5641(3) 0.5335(3) 0.055(2) Uiso 0.25 1 d PD B -2 H17A H 0.3867 0.5924 0.5340 0.083 Uiso 0.25 1 calc PR B -2 H17B H 0.3353 0.5617 0.5599 0.083 Uiso 0.25 1 calc PR B -2 H17C H 0.3130 0.5790 0.5147 0.083 Uiso 0.25 1 calc PR B -2 C18' C 0.3132(5) 0.4549(4) 0.5241(4) 0.055(2) Uiso 0.25 1 d PD C -2 H18A H 0.3257 0.4140 0.5158 0.083 Uiso 0.25 1 calc PR C -2 H18B H 0.2742 0.4689 0.5070 0.083 Uiso 0.25 1 calc PR C -2 H18C H 0.3035 0.4533 0.5515 0.083 Uiso 0.25 1 calc PR C -2 C19' C 0.4307(5) 0.4776(5) 0.5485(3) 0.055(2) Uiso 0.25 1 d PD B -2 H19A H 0.4687 0.5035 0.5448 0.083 Uiso 0.25 1 calc PR B -2 H19B H 0.4403 0.4350 0.5421 0.083 Uiso 0.25 1 calc PR B -2 H19C H 0.4217 0.4803 0.5760 0.083 Uiso 0.25 1 calc PR B -2 C1 C 0.4251(2) 0.38447(18) 0.40012(11) 0.0429(10) Uani 1 1 d . . . H11 H 0.4528 0.3944 0.3792 0.051 Uiso 1 1 calc R . . H12 H 0.4525 0.3603 0.4205 0.051 Uiso 1 1 calc R . . O2 O 0.36047(14) 0.40158(12) 0.32203(7) 0.0416(7) Uani 1 1 d . . . H2 H 0.3586 0.3915 0.2979 0.062 Uiso 0.50 1 d P D 1 H2' H 0.3823 0.4267 0.3376 0.062 Uiso 0.50 1 d P E 2 C21 C 0.34005(19) 0.35289(16) 0.34366(10) 0.0352(9) Uani 1 1 d . . . C22 C 0.29238(18) 0.31327(17) 0.32648(10) 0.0331(8) Uani 1 1 d . . . C23 C 0.27355(19) 0.26429(17) 0.34923(10) 0.0358(9) Uani 1 1 d . . . H23 H 0.2407 0.2369 0.3377 0.043 Uiso 1 1 calc R . . C24 C 0.3008(2) 0.25430(17) 0.38766(10) 0.0380(9) Uani 1 1 d . . . C25 C 0.3488(2) 0.29484(17) 0.40345(11) 0.0401(10) Uani 1 1 d . . . H25 H 0.3682 0.2889 0.4299 0.048 Uiso 1 1 calc R . . C26 C 0.3698(2) 0.34399(17) 0.38228(10) 0.0373(9) Uani 1 1 d . . . C20 C 0.2795(2) 0.20103(19) 0.41271(11) 0.0472(11) Uani 1 1 d . . . C27 C 0.2289(3) 0.1601(2) 0.38982(13) 0.0629(14) Uani 1 1 d . . . H271 H 0.2472 0.1429 0.3670 0.094 Uiso 1 1 calc R . . H272 H 0.1896 0.1842 0.3807 0.094 Uiso 1 1 calc R . . H273 H 0.2172 0.1268 0.4069 0.094 Uiso 1 1 calc R . . C28 C 0.3398(3) 0.1619(2) 0.42753(15) 0.0653(14) Uani 1 1 d . . . H281 H 0.3582 0.1440 0.4049 0.098 Uiso 1 1 calc R . . H282 H 0.3268 0.1290 0.4445 0.098 Uiso 1 1 calc R . . H283 H 0.3731 0.1877 0.4426 0.098 Uiso 1 1 calc R . . C29 C 0.2503(3) 0.2280(2) 0.44863(14) 0.0744(17) Uani 1 1 d . . . H291 H 0.2112 0.2523 0.4394 0.112 Uiso 1 1 calc R . . H292 H 0.2830 0.2542 0.4638 0.112 Uiso 1 1 calc R . . H293 H 0.2380 0.1945 0.4655 0.112 Uiso 1 1 calc R . . C2 C 0.26081(18) 0.32057(18) 0.28405(10) 0.0352(9) Uani 1 1 d . . . H21 H 0.2579 0.3648 0.2776 0.042 Uiso 1 1 calc R . . H22 H 0.2155 0.3042 0.2819 0.042 Uiso 1 1 calc R . . O3 O 0.36123(13) 0.37814(10) 0.24582(7) 0.0331(6) Uani 1 1 d . . . H3 H 0.3620 0.4001 0.2252 0.050 Uiso 0.50 1 d P F 1 H3' H 0.3582 0.3834 0.2702 0.050 Uiso 0.50 1 d P G 2 C31 C 0.34484(16) 0.31879(15) 0.23506(9) 0.0270(7) Uani 1 1 d . . . C32 C 0.37565(17) 0.29040(15) 0.20556(10) 0.0284(8) Uani 1 1 d . . . C33 C 0.36007(18) 0.22948(16) 0.19646(10) 0.0319(8) Uani 1 1 d . . . H33 H 0.3810 0.2098 0.1765 0.038 Uiso 1 1 calc R . . C34 C 0.31514(19) 0.19606(17) 0.21542(10) 0.0364(9) Uani 1 1 d . H . C35 C 0.28408(18) 0.22709(17) 0.24383(10) 0.0343(9) Uani 1 1 d . . . H35 H 0.2526 0.2058 0.2569 0.041 Uiso 1 1 calc R . . C36 C 0.29768(17) 0.28821(16) 0.25372(10) 0.0303(8) Uani 1 1 d . . . C30 C 0.30084(18) 0.12858(17) 0.20649(10) 0.0507(12) Uani 1 1 d D . . C37 C 0.3188(3) 0.0925(3) 0.24512(14) 0.0341(16) Uiso 0.50 1 d PD H 1 H371 H 0.2940 0.1090 0.2656 0.051 Uiso 0.50 1 calc PR H 1 H372 H 0.3660 0.0965 0.2537 0.051 Uiso 0.50 1 calc PR H 1 H373 H 0.3077 0.0491 0.2407 0.051 Uiso 0.50 1 calc PR H 1 C38 C 0.22576(19) 0.1217(4) 0.1963(2) 0.052(2) Uiso 0.50 1 d PD H 1 H381 H 0.2111 0.1450 0.1723 0.078 Uiso 0.50 1 calc PR H 1 H382 H 0.2038 0.1375 0.2182 0.078 Uiso 0.50 1 calc PR H 1 H383 H 0.2147 0.0783 0.1921 0.078 Uiso 0.50 1 calc PR H 1 C39 C 0.3356(4) 0.1008(4) 0.17348(18) 0.055(2) Uiso 0.50 1 d PD H 1 H391 H 0.3210 0.1218 0.1485 0.083 Uiso 0.50 1 calc PR H 1 H392 H 0.3250 0.0570 0.1709 0.083 Uiso 0.50 1 calc PR H 1 H393 H 0.3833 0.1058 0.1799 0.083 Uiso 0.50 1 calc PR H 1 C37' C 0.2826(4) 0.1193(5) 0.16161(12) 0.063(3) Uiso 0.50 1 d PD H 2 H37A H 0.2413 0.1407 0.1529 0.095 Uiso 0.50 1 calc PR H 2 H37B H 0.2773 0.0754 0.1559 0.095 Uiso 0.50 1 calc PR H 2 H37C H 0.3176 0.1359 0.1476 0.095 Uiso 0.50 1 calc PR H 2 C38' C 0.3677(3) 0.0952(5) 0.2151(3) 0.094(4) Uiso 0.50 1 d PD H 2 H38A H 0.3843 0.0999 0.2432 0.140 Uiso 0.50 1 calc PR H 2 H38B H 0.3991 0.1132 0.1989 0.140 Uiso 0.50 1 calc PR H 2 H38C H 0.3619 0.0516 0.2088 0.140 Uiso 0.50 1 calc PR H 2 C39' C 0.2519(4) 0.0925(5) 0.2283(3) 0.093(4) Uiso 0.50 1 d PD H 2 H39A H 0.2084 0.1117 0.2234 0.139 Uiso 0.50 1 calc PR H 2 H39B H 0.2668 0.0927 0.2567 0.139 Uiso 0.50 1 calc PR H 2 H39C H 0.2493 0.0501 0.2187 0.139 Uiso 0.50 1 calc PR H 2 C3 C 0.42520(17) 0.32413(16) 0.18395(10) 0.0280(7) Uani 1 1 d . . . H31 H 0.4592 0.2948 0.1776 0.034 Uiso 1 1 calc R . . H32 H 0.4472 0.3559 0.2016 0.034 Uiso 1 1 calc R . . O4 O 0.36325(12) 0.44185(10) 0.18174(6) 0.0321(6) Uani 1 1 d . . . H4 H 0.3618 0.4804 0.1778 0.048 Uiso 0.50 1 d P I 1 H4' H 0.3644 0.4157 0.2003 0.048 Uiso 0.50 1 d P J 2 C41 C 0.36485(16) 0.41176(15) 0.14636(9) 0.0251(7) Uani 1 1 d . . . C42 C 0.33532(16) 0.43982(14) 0.11178(9) 0.0237(7) Uani 1 1 d . . . C43 C 0.33550(16) 0.40751(15) 0.07636(10) 0.0272(7) Uani 1 1 d . . . H43 H 0.3156 0.4258 0.0526 0.033 Uiso 1 1 calc R . . C44 C 0.36382(16) 0.34938(15) 0.07456(9) 0.0246(7) Uani 1 1 d . . . C45 C 0.39333(16) 0.32473(16) 0.10989(10) 0.0272(7) Uani 1 1 d . . . H45 H 0.4139 0.2857 0.1094 0.033 Uiso 1 1 calc R . . C46 C 0.39415(16) 0.35453(15) 0.14595(10) 0.0254(7) Uani 1 1 d . . . C40 C 0.36150(18) 0.31239(16) 0.03602(10) 0.0310(8) Uani 1 1 d . . . C47 C 0.3254(2) 0.34612(18) 0.00092(11) 0.0453(10) Uani 1 1 d . . . H471 H 0.3487 0.3842 -0.0036 0.068 Uiso 1 1 calc R . . H472 H 0.2807 0.3558 0.0063 0.068 Uiso 1 1 calc R . . H473 H 0.3235 0.3201 -0.0226 0.068 Uiso 1 1 calc R . . C48 C 0.4321(2) 0.2985(2) 0.02755(13) 0.0517(12) Uani 1 1 d . . . H481 H 0.4560 0.3371 0.0255 0.078 Uiso 1 1 calc R . . H482 H 0.4307 0.2758 0.0026 0.078 Uiso 1 1 calc R . . H483 H 0.4545 0.2737 0.0491 0.078 Uiso 1 1 calc R . . C49 C 0.3256(2) 0.25159(17) 0.04122(11) 0.0363(9) Uani 1 1 d . . . H491 H 0.3252 0.2269 0.0172 0.054 Uiso 1 1 calc R . . H492 H 0.2804 0.2601 0.0461 0.054 Uiso 1 1 calc R . . H493 H 0.3484 0.2290 0.0637 0.054 Uiso 1 1 calc R . . C4 C 0.2977(2) 0.5000 0.11232(14) 0.0268(10) Uani 1 2 d S . . H41 H 0.2634 0.5000 0.0892 0.032 Uiso 1 2 calc SR . . H42 H 0.2748 0.5000 0.1362 0.032 Uiso 1 2 calc SR . . C1A C 0.4552(2) 0.2330(2) 0.33639(14) 0.0587(13) Uani 1 1 d . . . H1A H 0.4104 0.2550 0.3460 0.070 Uiso 1 1 calc R . . C2A C 0.4533(2) 0.2052(2) 0.29241(12) 0.0465(10) Uani 1 1 d . . . H2A H 0.4078 0.2075 0.2706 0.056 Uiso 1 1 calc R . . B3A B 0.4946(3) 0.2716(3) 0.30301(18) 0.0584(14) Uani 1 1 d . . . H3A H 0.4794 0.3174 0.2902 0.070 Uiso 1 1 calc R . . B4A B 0.5301(3) 0.2634(3) 0.35238(19) 0.0736(19) Uani 1 1 d . . . H4A H 0.5390 0.3041 0.3724 0.088 Uiso 1 1 calc R . . B5A B 0.5044(3) 0.1925(4) 0.3702(2) 0.085(2) Uani 1 1 d . . . H5A H 0.4965 0.1863 0.4019 0.102 Uiso 1 1 calc R . . B6A B 0.4534(3) 0.1561(3) 0.33162(18) 0.0609(15) Uani 1 1 d . . . H6A H 0.4113 0.1259 0.3372 0.073 Uiso 1 1 calc R . . B7A B 0.5261(3) 0.2131(3) 0.27510(19) 0.0643(16) Uani 1 1 d . . . H7A H 0.5324 0.2197 0.2432 0.077 Uiso 1 1 calc R . . B8A B 0.5776(3) 0.2492(3) 0.31357(18) 0.0580(14) Uani 1 1 d . . . H8A H 0.6189 0.2799 0.3074 0.070 Uiso 1 1 calc R . . B9A B 0.5837(3) 0.2006(3) 0.3551(2) 0.0733(18) Uani 1 1 d . . . H9A H 0.6294 0.1992 0.3768 0.088 Uiso 1 1 calc R . . B10A B 0.5359(3) 0.1343(3) 0.3428(2) 0.083(2) Uani 1 1 d . . . H10A H 0.5496 0.0885 0.3562 0.099 Uiso 1 1 calc R . . B11A B 0.5011(3) 0.1417(3) 0.2931(2) 0.0697(18) Uani 1 1 d . . . H11A H 0.4910 0.1011 0.2732 0.084 Uiso 1 1 calc R . . B12A B 0.5813(3) 0.1693(3) 0.3079(2) 0.0694(18) Uani 1 1 d . . . H12A H 0.6255 0.1466 0.2980 0.083 Uiso 1 1 calc R . . C1B C 0.20799(18) 0.32630(18) 0.11764(10) 0.0352(9) Uani 1 1 d . . . H1B H 0.2600 0.3304 0.1110 0.042 Uiso 1 1 calc R . . C2B C 0.1913(2) 0.2972(2) 0.15890(12) 0.0485(11) Uani 1 1 d . . . H2B H 0.2315 0.2805 0.1815 0.058 Uiso 1 1 calc R . . B3B B 0.1832(2) 0.3748(2) 0.15263(14) 0.0417(11) Uani 1 1 d . . . H3B H 0.2148 0.4105 0.1692 0.050 Uiso 1 1 calc R . . B4B B 0.1538(2) 0.3826(2) 0.10212(14) 0.0431(11) Uani 1 1 d . . . H4B H 0.1657 0.4243 0.0851 0.052 Uiso 1 1 calc R . . B5B B 0.1493(2) 0.3096(2) 0.08017(14) 0.0469(12) Uani 1 1 d . . . H5B H 0.1583 0.3029 0.0487 0.056 Uiso 1 1 calc R . . B6B B 0.1756(3) 0.2549(2) 0.11704(18) 0.0588(15) Uani 1 1 d . . . H6B H 0.2023 0.2120 0.1105 0.071 Uiso 1 1 calc R . . B7B B 0.1261(3) 0.3309(4) 0.17503(17) 0.0698(18) Uani 1 1 d . . . H7B H 0.1196 0.3376 0.2069 0.084 Uiso 1 1 calc R . . B8B B 0.0988(3) 0.3855(3) 0.13830(17) 0.0556(14) Uani 1 1 d . . . H8B H 0.0732 0.4287 0.1455 0.067 Uiso 1 1 calc R . . B9B B 0.0775(2) 0.3447(2) 0.09283(16) 0.0515(13) Uani 1 1 d . . . H9B H 0.0378 0.3611 0.0698 0.062 Uiso 1 1 calc R . . B10B B 0.0909(3) 0.2658(3) 0.10232(19) 0.0649(16) Uani 1 1 d . . . H10B H 0.0602 0.2295 0.0857 0.078 Uiso 1 1 calc R . . B11B B 0.1203(3) 0.2580(3) 0.1531(2) 0.077(2) Uani 1 1 d . . . H11B H 0.1095 0.2166 0.1707 0.092 Uiso 1 1 calc R . . B12B B 0.0596(3) 0.3126(3) 0.13783(19) 0.0700(17) Uani 1 1 d . . . H12B H 0.0078 0.3076 0.1446 0.084 Uiso 1 1 calc R . . C1C C 0.5527(5) 0.5000 0.3329(3) 0.093(3) Uani 1 2 d S . . H1C H 0.5280 0.5000 0.3604 0.111 Uiso 1 2 calc SR . . C2C C 0.6295(7) 0.5000 0.3370(3) 0.148(5) Uani 1 2 d S . . H2C H 0.6611 0.5000 0.3662 0.178 Uiso 1 2 calc SR . . B3C B 0.5886(4) 0.4371(4) 0.3205(3) 0.096(2) Uani 1 1 d . . . H3C H 0.5910 0.3937 0.3382 0.116 Uiso 1 1 calc R . . B4C B 0.5199(5) 0.4601(5) 0.2941(3) 0.114(3) Uani 1 1 d . . . H4C H 0.4744 0.4316 0.2942 0.137 Uiso 1 1 calc R . . B7C B 0.6517(5) 0.4564(5) 0.2974(3) 0.127(4) Uani 1 1 d . . . H7C H 0.6962 0.4263 0.2990 0.152 Uiso 1 1 calc R . . B8C B 0.5799(5) 0.4403(7) 0.2686(4) 0.150(5) Uani 1 1 d . . . H8C H 0.5759 0.3991 0.2489 0.181 Uiso 1 1 calc R . . B9C B 0.5359(9) 0.5000 0.2526(4) 0.161(8) Uani 1 2 d S . . H9C H 0.5016 0.5000 0.2244 0.194 Uiso 1 2 calc SR . . B12C B 0.6217(9) 0.5000 0.2556(4) 0.135(6) Uani 1 2 d S . . H12C H 0.6496 0.5000 0.2294 0.162 Uiso 1 2 calc SR . . C1D C 0.5027(5) 0.4633(5) 0.0983(3) 0.033(2) Uiso 0.50 1 d P . 1 H1D H 0.4558 0.4378 0.1004 0.040 Uiso 0.50 1 calc PR . 1 B3D B 0.5381(10) 0.5000 0.1393(5) 0.043(5) Uiso 0.50 2 d SP . 1 H3D H 0.5190 0.5000 0.1687 0.052 Uiso 0.50 2 calc SPR . 1 B4D B 0.5728(5) 0.4337(5) 0.1213(3) 0.042(2) Uiso 0.50 1 d P . 1 H4D H 0.5767 0.3893 0.1380 0.050 Uiso 0.50 1 calc PR . 1 B5D B 0.5579(5) 0.4343(5) 0.0701(3) 0.034(2) Uiso 0.50 1 d P . 1 H5D H 0.5524 0.3899 0.0535 0.041 Uiso 0.50 1 calc PR . 1 B6D B 0.5094(7) 0.5000 0.0540(4) 0.033(3) Uiso 0.50 2 d SP . 1 H6D H 0.4718 0.5000 0.0273 0.040 Uiso 0.50 2 calc SPR . 1 B8D B 0.6189(7) 0.5000 0.1361(4) 0.047(3) Uiso 0.50 2 d SP . 1 H8D H 0.6549 0.5000 0.1636 0.057 Uiso 0.50 2 calc SPR . 1 B9D B 0.6341(5) 0.4601(5) 0.0928(3) 0.037(2) Uiso 0.50 1 d P . 1 H9D H 0.6808 0.4339 0.0911 0.045 Uiso 0.50 1 calc PR . 1 B10D B 0.5943(8) 0.5000 0.0505(5) 0.036(3) Uiso 0.50 2 d SP . 1 H10D H 0.6129 0.5000 0.0209 0.044 Uiso 0.50 2 calc SPR . 1 C1E C 0.0668(4) 0.4624(4) -0.0289(2) 0.0379(18) Uiso 0.50 1 d P . 1 H1E H 0.0261 0.4354 -0.0180 0.045 Uiso 0.50 1 calc PR . 1 B3E B 0.1186(8) 0.5000 0.0061(5) 0.036(4) Uiso 0.50 2 d SP . 1 H3E H 0.1146 0.5000 0.0385 0.044 Uiso 0.50 2 calc SPR . 1 B4E B 0.1437(5) 0.4344(4) -0.0190(3) 0.0361(19) Uiso 0.50 1 d P . 1 H4E H 0.1577 0.3908 -0.0028 0.043 Uiso 0.50 1 calc PR . 1 B5E B 0.0994(4) 0.4346(5) -0.0680(3) 0.037(2) Uiso 0.50 1 d P . 1 H5E H 0.0839 0.3910 -0.0839 0.045 Uiso 0.50 1 calc PR . 1 B6E B 0.0495(7) 0.5000 -0.0734(5) 0.046(3) Uiso 0.50 2 d SP . 1 H6E H 0.0009 0.5000 -0.0924 0.055 Uiso 0.50 2 calc SPR . 1 B8E B 0.1933(6) 0.5000 -0.0142(4) 0.035(3) Uiso 0.50 2 d SP . 1 H8E H 0.2413 0.5000 0.0054 0.042 Uiso 0.50 2 calc SPR . 1 B9E B 0.1827(5) 0.4595(5) -0.0601(3) 0.036(2) Uiso 0.50 1 d P . 1 H9E H 0.2234 0.4328 -0.0711 0.044 Uiso 0.50 1 calc PR . 1 B10E B 0.1237(7) 0.5000 -0.0921(4) 0.042(3) Uiso 0.50 2 d SP . 1 H10E H 0.1254 0.5000 -0.1248 0.050 Uiso 0.50 2 calc SPR . 1 C1F C 0.4948(6) 0.5186(5) 0.0858(4) 0.030(4) Uiso 0.25 1 d PD K -2 H1F H 0.4414 0.5299 0.0781 0.036 Uiso 0.25 1 calc PR K -2 C2F C 0.5175(7) 0.4489(7) 0.1002(4) 0.029(5) Uiso 0.25 1 d PD K -2 H2F H 0.4815 0.4106 0.1016 0.034 Uiso 0.25 1 calc PR K -2 B3F B 0.5319(7) 0.4725(7) 0.0548(4) 0.032(4) Uiso 0.25 1 d PD K -2 H3F H 0.5069 0.4527 0.0266 0.039 Uiso 0.25 1 calc PR K -2 B4F B 0.5507(7) 0.5495(8) 0.0577(4) 0.017(3) Uiso 0.25 1 d PD K -2 H4F H 0.5392 0.5803 0.0315 0.020 Uiso 0.25 1 calc PR K -2 B5F B 0.5423(7) 0.5731(7) 0.1075(5) 0.035(4) Uiso 0.25 1 d PD K -2 H5F H 0.5248 0.6203 0.1139 0.042 Uiso 0.25 1 calc PR K -2 B6F B 0.5194(7) 0.5098(8) 0.1348(4) 0.028(5) Uiso 0.25 1 d PD K -2 H6F H 0.4872 0.5144 0.1589 0.034 Uiso 0.25 1 calc PR K -2 B7F B 0.5905(7) 0.4308(6) 0.0866(4) 0.035(4) Uiso 0.25 1 d PD K -2 H7F H 0.6057 0.3830 0.0798 0.042 Uiso 0.25 1 calc PR K -2 B8F B 0.6136(6) 0.4959(10) 0.0606(4) 0.029(3) Uiso 0.25 1 d PD K -2 H8F H 0.6451 0.4912 0.0362 0.034 Uiso 0.25 1 calc PR K -2 B9F B 0.6221(7) 0.5599(7) 0.0933(4) 0.027(4) Uiso 0.25 1 d PD K -2 H9F H 0.6581 0.5980 0.0910 0.032 Uiso 0.25 1 calc PR K -2 B10F B 0.6023(7) 0.5329(8) 0.1400(4) 0.036(5) Uiso 0.25 1 d PD K -2 H10F H 0.6262 0.5531 0.1684 0.043 Uiso 0.25 1 calc PR K -2 B11F B 0.5828(7) 0.4541(8) 0.1363(5) 0.028(4) Uiso 0.25 1 d PD K -2 H11F H 0.5924 0.4220 0.1620 0.033 Uiso 0.25 1 calc PR K -2 B12F B 0.6468(6) 0.4856(6) 0.1105(4) 0.036(4) Uiso 0.25 1 d PD K -2 H12F H 0.6999 0.4744 0.1191 0.043 Uiso 0.25 1 calc PR K -2 C1G C 0.2124(5) 0.5000 -0.0392(3) 0.037(2) Uiso 0.50 2 d SP . 2 H1G H 0.2674 0.5000 -0.0363 0.045 Uiso 0.50 2 calc SPR . 2 C2G C 0.1698(6) 0.5000 -0.0822(3) 0.039(3) Uiso 0.50 2 d SP . 2 H2G H 0.1942 0.5000 -0.1099 0.047 Uiso 0.50 2 calc SPR . 2 B3G B 0.1744(5) 0.4338(5) -0.0552(3) 0.037(2) Uiso 0.50 1 d P . 2 H3G H 0.1999 0.3907 -0.0629 0.044 Uiso 0.50 1 calc PR . 2 B4G B 0.1758(4) 0.4598(4) -0.0062(3) 0.0352(19) Uiso 0.50 1 d P . 2 H4G H 0.2020 0.4336 0.0192 0.042 Uiso 0.50 1 calc PR . 2 B7G B 0.0994(5) 0.4596(5) -0.0823(3) 0.042(2) Uiso 0.50 1 d P . 2 H7G H 0.0742 0.4332 -0.1079 0.050 Uiso 0.50 1 calc PR . 2 B8G B 0.1024(5) 0.4331(4) -0.0330(3) 0.041(2) Uiso 0.50 1 d P . 2 H8G H 0.0791 0.3888 -0.0256 0.049 Uiso 0.50 1 calc PR . 2 B9G B 0.1023(8) 0.5000 -0.0025(5) 0.036(4) Uiso 0.50 2 d SP . 2 H9G H 0.0778 0.5000 0.0251 0.043 Uiso 0.50 2 calc SPR . 2 B12G B 0.0558(7) 0.5000 -0.0496(5) 0.040(3) Uiso 0.50 2 d SP . 2 H12G H 0.0008 0.5000 -0.0529 0.048 Uiso 0.50 2 calc SPR . 2 C51 C 0.0980(4) 0.5000 0.2436(2) 0.0645(19) Uani 1 2 d S . . C52 C 0.1548(4) 0.5000 0.2252(3) 0.067(2) Uani 1 2 d S . . H52 H 0.1506 0.5000 0.1971 0.080 Uiso 1 2 calc SR . . C53 C 0.2150(5) 0.5000 0.2450(3) 0.085(3) Uani 1 2 d S . . H53 H 0.2532 0.5000 0.2318 0.102 Uiso 1 2 calc SR . . C54 C 0.2197(5) 0.5000 0.2887(4) 0.096(3) Uani 1 2 d S . . H54 H 0.2611 0.5000 0.3045 0.116 Uiso 1 2 calc SR . . C55 C 0.1630(6) 0.5000 0.3052(3) 0.090(3) Uani 1 2 d S . . H55 H 0.1655 0.5000 0.3332 0.108 Uiso 1 2 calc SR . . C56 C 0.1030(5) 0.5000 0.2839(3) 0.084(2) Uani 1 2 d S . . H56 H 0.0645 0.5000 0.2968 0.101 Uiso 1 2 calc SR . . C57 C 0.0314(5) 0.5000 0.2205(3) 0.095(3) Uani 1 2 d S . . H571 H -0.0015 0.5000 0.2381 0.143 Uiso 1 2 d S . . H572 H 0.0265 0.4640 0.2040 0.143 Uiso 1 1 d . . . C61 C -0.1274(5) 0.5000 0.3739(2) 0.071(4) Uiso 0.50 2 d SPD L 1 C62 C -0.0592(5) 0.5000 0.3825(3) 0.071(4) Uiso 0.50 2 d SPD L 1 H62 H -0.0322 0.5000 0.3618 0.086 Uiso 0.50 2 calc SPR L 1 C63 C -0.0308(5) 0.5000 0.4217(4) 0.139(11) Uiso 0.50 2 d SPD L 1 H63 H 0.0156 0.5000 0.4278 0.167 Uiso 0.50 2 calc SPR L 1 C64 C -0.0706(7) 0.5000 0.4520(3) 0.112(7) Uiso 0.50 2 d SPD L 1 H64 H -0.0512 0.5000 0.4787 0.135 Uiso 0.50 2 calc SPR L 1 C65 C -0.1387(6) 0.5000 0.4432(3) 0.081(5) Uiso 0.50 2 d SPD L 1 H65 H -0.1657 0.5000 0.4640 0.097 Uiso 0.50 2 calc SPR L 1 C66 C -0.1672(5) 0.5000 0.4040(3) 0.074(9) Uiso 0.50 2 d SPD L 1 H66 H -0.2137 0.5000 0.3979 0.089 Uiso 0.50 2 calc SPR L 1 C67 C -0.1580(7) 0.5000 0.3314(3) 0.065(4) Uiso 0.50 2 d SPD L 1 H671 H -0.2050 0.5000 0.3303 0.098 Uiso 0.50 2 d SP M 1 H672 H -0.1442 0.4640 0.3183 0.098 Uiso 0.50 1 d P N 1 C61' C -0.0903(7) 0.5000 0.3996(4) 0.108(7) Uiso 0.50 2 d SPD O 2 C62' C -0.0711(8) 0.5000 0.3618(5) 0.127(8) Uiso 0.50 2 d SPD O 2 H62' H -0.0257 0.5000 0.3585 0.152 Uiso 0.50 2 calc SPR O 2 C63' C -0.1183(11) 0.5000 0.3288(4) 0.146(10) Uiso 0.50 2 d SPD O 2 H63' H -0.1053 0.5000 0.3030 0.176 Uiso 0.50 2 calc SPR O 2 C64' C -0.1849(10) 0.5000 0.3337(5) 0.212(19) Uiso 0.50 2 d SPD O 2 H64' H -0.2172 0.5000 0.3112 0.254 Uiso 0.50 2 calc SPR O 2 C65' C -0.2041(7) 0.5000 0.3715(6) 0.137(9) Uiso 0.50 2 d SPD O 2 H65' H -0.2494 0.5000 0.3748 0.164 Uiso 0.50 2 calc SPR O 2 C66' C -0.1567(8) 0.5000 0.4044(4) 0.095(12) Uiso 0.50 2 d SPD O 2 H66' H -0.1698 0.5000 0.4302 0.114 Uiso 0.50 2 calc SPR O 2 C67' C -0.0389(11) 0.5000 0.4354(6) 0.195(16) Uiso 0.50 2 d SPD O 2 H67A H -0.0602 0.5000 0.4591 0.293 Uiso 0.50 2 d SP P 2 H67B H -0.0119 0.4640 0.4351 0.293 Uiso 0.50 1 d P Q 2 C71 C 0.5000 0.1888(7) 0.5000 0.129(4) Uiso 1 2 d S . . H71 H 0.5000 0.1452 0.5000 0.155 Uiso 1 2 calc SR . . C72 C 0.5449(5) 0.2186(5) 0.4817(3) 0.149(4) Uiso 1 1 d . . . H72 H 0.5757 0.1958 0.4689 0.179 Uiso 1 1 calc R . . C73 C 0.5467(4) 0.2813(4) 0.4811(2) 0.103(2) Uiso 1 1 d . . . H73 H 0.5784 0.3029 0.4684 0.123 Uiso 1 1 calc R . . C74 C 0.5000 0.3116(5) 0.5000 0.091(3) Uiso 1 2 d S . . H74 H 0.5000 0.3552 0.5000 0.109 Uiso 1 2 calc SR . . C81 C 0.1980(4) 0.5195(3) 0.4238(3) 0.0938(16) Uiso 0.50 1 d PD R -1 H81 H 0.2061 0.5607 0.4166 0.113 Uiso 0.50 1 calc PR R -1 C82 C 0.2318(4) 0.4715(4) 0.4086(2) 0.0938(16) Uiso 0.50 1 d PD R -1 H82 H 0.2628 0.4800 0.3908 0.113 Uiso 0.50 1 calc PR R -1 C83 C 0.2205(4) 0.4114(4) 0.4191(3) 0.0938(16) Uiso 0.50 1 d PD R -1 H83 H 0.2436 0.3789 0.4084 0.113 Uiso 0.50 1 calc PR R -1 C84 C 0.1757(5) 0.3985(4) 0.4453(3) 0.0938(16) Uiso 0.50 1 d PD R -1 H84 H 0.1685 0.3573 0.4527 0.113 Uiso 0.50 1 calc PR R -1 C85 C 0.1413(4) 0.4461(4) 0.4606(3) 0.0938(16) Uiso 0.50 1 d PD R -1 H85 H 0.1105 0.4374 0.4785 0.113 Uiso 0.50 1 calc PR R -1 C86 C 0.1522(4) 0.5065(4) 0.4497(2) 0.0938(16) Uiso 0.50 1 d PD R -1 H86 H 0.1283 0.5389 0.4598 0.113 Uiso 0.50 1 calc PR R -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 0.098(3) 0.032(2) 0.027(2) 0.000 0.004(2) 0.000 C11 0.069(4) 0.037(3) 0.022(3) 0.000 -0.003(3) 0.000 C12 0.058(3) 0.032(2) 0.032(2) -0.0027(16) -0.0040(18) 0.0006(18) C13 0.057(3) 0.040(2) 0.036(2) 0.0042(18) 0.0024(19) -0.001(2) C14 0.045(3) 0.042(3) 0.037(3) 0.000 0.006(3) 0.000 C10 0.066(4) 0.042(3) 0.045(3) 0.000 0.022(3) 0.000 C1 0.066(3) 0.034(2) 0.027(2) -0.0003(16) -0.0003(18) 0.0057(19) O2 0.0629(18) 0.0357(14) 0.0265(13) 0.0033(11) 0.0066(12) -0.0009(13) C21 0.051(2) 0.0280(19) 0.0278(19) 0.0020(15) 0.0112(17) 0.0073(17) C22 0.037(2) 0.036(2) 0.0275(18) 0.0024(16) 0.0074(15) 0.0095(17) C23 0.045(2) 0.036(2) 0.0276(19) 0.0029(16) 0.0095(16) 0.0047(17) C24 0.061(3) 0.0301(19) 0.0243(19) 0.0032(15) 0.0095(17) 0.0063(18) C25 0.067(3) 0.030(2) 0.0222(18) 0.0008(15) 0.0013(18) 0.0044(19) C26 0.056(2) 0.031(2) 0.0242(18) -0.0005(15) 0.0028(17) 0.0074(18) C20 0.074(3) 0.038(2) 0.031(2) 0.0076(17) 0.011(2) -0.002(2) C27 0.093(4) 0.053(3) 0.042(3) 0.014(2) 0.005(2) -0.026(3) C28 0.090(4) 0.048(3) 0.054(3) 0.022(2) -0.010(3) -0.001(3) C29 0.127(5) 0.059(3) 0.044(3) 0.003(2) 0.038(3) -0.011(3) C2 0.036(2) 0.039(2) 0.0313(19) 0.0099(16) 0.0071(16) 0.0040(17) O3 0.0525(16) 0.0221(12) 0.0244(12) -0.0007(10) 0.0036(11) -0.0027(11) C31 0.0314(18) 0.0261(17) 0.0217(17) 0.0038(14) -0.0043(14) 0.0004(14) C32 0.0303(18) 0.0283(18) 0.0249(18) 0.0023(14) -0.0039(14) 0.0032(15) C33 0.043(2) 0.0271(18) 0.0240(18) -0.0003(14) -0.0021(15) 0.0015(16) C34 0.048(2) 0.033(2) 0.0261(19) 0.0025(15) -0.0080(16) -0.0089(17) C35 0.038(2) 0.039(2) 0.0233(18) 0.0070(16) -0.0066(15) -0.0110(17) C36 0.0348(19) 0.035(2) 0.0191(17) 0.0058(14) -0.0050(14) 0.0001(16) C30 0.075(3) 0.031(2) 0.039(2) 0.0057(18) -0.022(2) -0.015(2) C3 0.0305(18) 0.0267(17) 0.0268(18) -0.0023(14) 0.0035(14) 0.0004(15) O4 0.0517(15) 0.0237(12) 0.0216(12) -0.0008(10) 0.0078(11) -0.0008(11) C41 0.0261(17) 0.0252(17) 0.0249(17) -0.0019(14) 0.0067(13) -0.0043(14) C42 0.0274(17) 0.0195(16) 0.0254(17) -0.0017(13) 0.0084(13) -0.0041(13) C43 0.0306(18) 0.0275(18) 0.0236(17) 0.0017(14) 0.0046(14) -0.0033(15) C44 0.0268(17) 0.0264(17) 0.0215(17) -0.0021(13) 0.0066(13) -0.0058(14) C45 0.0278(18) 0.0250(17) 0.0293(18) -0.0019(14) 0.0063(14) 0.0003(14) C46 0.0269(17) 0.0225(16) 0.0275(17) 0.0003(14) 0.0056(14) -0.0027(14) C40 0.038(2) 0.0279(18) 0.0281(18) -0.0063(15) 0.0082(15) -0.0035(16) C47 0.081(3) 0.032(2) 0.0226(19) -0.0040(16) 0.0023(19) -0.002(2) C48 0.044(2) 0.067(3) 0.047(3) -0.030(2) 0.020(2) -0.010(2) C49 0.048(2) 0.031(2) 0.0295(19) -0.0029(15) 0.0032(16) -0.0047(17) C4 0.033(3) 0.027(2) 0.020(2) 0.000 0.0022(19) 0.000 C1A 0.048(3) 0.073(3) 0.053(3) -0.021(2) -0.001(2) 0.013(2) C2A 0.046(2) 0.051(3) 0.041(2) -0.0060(19) -0.0027(19) 0.004(2) B3A 0.053(3) 0.049(3) 0.069(4) 0.003(3) -0.011(3) 0.002(3) B4A 0.056(3) 0.094(5) 0.065(4) -0.035(4) -0.012(3) 0.003(3) B5A 0.063(4) 0.136(7) 0.052(4) 0.019(4) -0.011(3) -0.006(4) B6A 0.041(3) 0.076(4) 0.065(4) 0.011(3) 0.004(3) 0.003(3) B7A 0.054(3) 0.079(4) 0.061(4) -0.007(3) 0.013(3) -0.012(3) B8A 0.043(3) 0.051(3) 0.077(4) 0.007(3) -0.006(3) 0.004(2) B9A 0.047(3) 0.088(5) 0.081(4) 0.024(4) -0.010(3) 0.003(3) B10A 0.042(3) 0.074(4) 0.129(6) 0.047(4) -0.003(3) 0.005(3) B11A 0.053(3) 0.048(3) 0.112(5) -0.025(3) 0.025(3) -0.002(3) B12A 0.042(3) 0.045(3) 0.124(6) -0.006(3) 0.023(3) 0.005(2) C1B 0.034(2) 0.043(2) 0.0280(19) -0.0012(16) 0.0015(15) 0.0013(17) C2B 0.051(2) 0.055(3) 0.037(2) 0.0172(19) -0.0063(19) -0.015(2) B3B 0.040(2) 0.048(3) 0.038(2) -0.010(2) 0.008(2) -0.005(2) B4B 0.039(2) 0.043(3) 0.047(3) 0.006(2) 0.004(2) 0.003(2) B5B 0.052(3) 0.053(3) 0.033(2) -0.003(2) -0.008(2) 0.012(2) B6B 0.060(3) 0.038(3) 0.072(4) -0.002(3) -0.021(3) 0.001(2) B7B 0.053(3) 0.115(5) 0.043(3) -0.002(3) 0.015(3) -0.025(3) B8B 0.041(3) 0.064(3) 0.064(3) -0.020(3) 0.013(2) 0.000(2) B9B 0.039(3) 0.052(3) 0.060(3) -0.003(3) -0.007(2) 0.004(2) B10B 0.055(3) 0.053(3) 0.079(4) -0.004(3) -0.021(3) -0.011(3) B11B 0.066(4) 0.086(5) 0.074(4) 0.038(4) -0.009(3) -0.039(4) B12B 0.044(3) 0.094(5) 0.073(4) 0.006(4) 0.009(3) -0.020(3) C1C 0.098(7) 0.114(8) 0.070(6) 0.000 0.027(5) 0.000 C2C 0.134(11) 0.239(18) 0.069(7) 0.000 0.003(7) 0.000 B3C 0.089(6) 0.098(6) 0.107(6) -0.008(5) 0.029(5) 0.001(5) B4C 0.106(7) 0.137(7) 0.103(6) -0.031(6) 0.024(5) -0.047(6) B7C 0.126(8) 0.175(9) 0.084(6) 0.009(6) 0.034(5) 0.061(7) B8C 0.097(7) 0.214(15) 0.144(10) -0.077(10) 0.029(7) -0.030(8) B9C 0.116(12) 0.30(3) 0.071(9) 0.000 0.007(8) 0.000 B12C 0.158(14) 0.186(16) 0.071(8) 0.000 0.049(9) 0.000 C51 0.092(6) 0.045(4) 0.059(5) 0.000 0.020(4) 0.000 C52 0.080(5) 0.044(4) 0.080(5) 0.000 0.025(4) 0.000 C53 0.080(6) 0.051(5) 0.118(8) 0.000 -0.011(5) 0.000 C54 0.093(7) 0.054(5) 0.131(9) 0.000 -0.029(7) 0.000 C55 0.108(8) 0.069(6) 0.088(7) 0.000 -0.004(6) 0.000 C56 0.108(7) 0.064(5) 0.082(6) 0.000 0.021(5) 0.000 C57 0.087(7) 0.102(7) 0.105(7) 0.000 0.049(6) 0.000 _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 C11 1.386(6) . ? C11 C12 1.391(5) . ? C11 C12 1.391(5) 6_565 ? C12 C13 1.385(5) . ? C12 C1 1.522(5) . ? C13 C14 1.396(5) . ? C14 C13 1.396(5) 6_565 ? C14 C10 1.529(8) . ? C10 C17' 1.537(2) 6_565 ? C10 C17' 1.537(2) . ? C10 C18 1.539(2) 6_565 ? C10 C18 1.539(2) . ? C10 C19' 1.539(2) . ? C10 C19' 1.539(2) 6_565 ? C10 C17 1.541(2) 6_565 ? C10 C17 1.541(2) . ? C10 C19 1.542(2) . ? C10 C19 1.542(2) 6_565 ? C10 C18' 1.543(2) 6_565 ? C1 C26 1.506(6) . ? O2 C21 1.386(4) . ? C21 C22 1.380(5) . ? C21 C26 1.396(5) . ? C22 C23 1.402(5) . ? C22 C2 1.520(5) . ? C23 C24 1.378(5) . ? C24 C25 1.382(6) . ? C24 C20 1.536(5) . ? C25 C26 1.389(5) . ? C20 C27 1.511(6) . ? C20 C28 1.537(7) . ? C20 C29 1.544(6) . ? C2 C36 1.526(5) . ? O3 C31 1.375(4) . ? C31 C36 1.391(5) . ? C31 C32 1.396(5) . ? C32 C33 1.392(5) . ? C32 C3 1.516(5) . ? C33 C34 1.394(5) . ? C34 C35 1.397(5) . ? C34 C30 1.523(5) . ? C35 C36 1.394(5) . ? C30 C39 1.530(2) . ? C30 C39' 1.535(2) . ? C30 C37 1.540(2) . ? C30 C38 1.543(2) . ? C30 C37' 1.544(2) . ? C30 C38' 1.547(2) . ? C3 C46 1.524(5) . ? O4 C41 1.378(4) . ? C41 C46 1.385(5) . ? C41 C42 1.399(5) . ? C42 C43 1.399(5) . ? C42 C4 1.522(4) . ? C43 C44 1.398(5) . ? C44 C45 1.389(5) . ? C44 C40 1.538(4) . ? C45 C46 1.389(5) . ? C40 C47 1.519(5) . ? C40 C49 1.536(5) . ? C40 C48 1.541(5) . ? C4 C42 1.522(4) 6_565 ? C1A C2A 1.615(6) . ? C1A B6A 1.686(8) . ? C1A B5A 1.689(8) . ? C1A B3A 1.698(8) . ? C1A B4A 1.700(8) . ? C2A B7A 1.679(7) . ? C2A B11A 1.693(7) . ? C2A B3A 1.694(7) . ? C2A B6A 1.713(7) . ? B3A B4A 1.760(8) . ? B3A B7A 1.761(9) . ? B3A B8A 1.765(8) . ? B4A B9A 1.750(10) . ? B4A B8A 1.764(9) . ? B4A B5A 1.765(11) . ? B5A B10A 1.747(12) . ? B5A B6A 1.767(9) . ? B5A B9A 1.773(9) . ? B6A B10A 1.753(8) . ? B6A B11A 1.758(8) . ? B7A B8A 1.766(8) . ? B7A B12A 1.771(9) . ? B7A B11A 1.772(9) . ? B8A B12A 1.755(8) . ? B8A B9A 1.761(9) . ? B9A B12A 1.746(10) . ? B9A B10A 1.770(10) . ? B10A B11A 1.763(10) . ? B10A B12A 1.770(9) . ? B11A B12A 1.767(8) . ? C1B C2B 1.618(5) . ? C1B B5B 1.685(6) . ? C1B B6B 1.691(7) . ? C1B B4B 1.697(6) . ? C1B B3B 1.717(6) . ? C2B B7B 1.676(8) . ? C2B B11B 1.679(7) . ? C2B B6B 1.697(7) . ? C2B B3B 1.711(7) . ? B3B B8B 1.755(7) . ? B3B B7B 1.757(7) . ? B3B B4B 1.762(7) . ? B4B B5B 1.758(7) . ? B4B B9B 1.764(7) . ? B4B B8B 1.772(7) . ? B5B B9B 1.759(7) . ? B5B B6B 1.768(7) . ? B5B B10B 1.771(8) . ? B6B B10B 1.765(8) . ? B6B B11B 1.774(10) . ? B7B B11B 1.754(11) . ? B7B B8B 1.769(9) . ? B7B B12B 1.790(8) . ? B8B B12B 1.780(9) . ? B8B B9B 1.795(8) . ? B9B B10B 1.766(8) . ? B9B B12B 1.766(8) . ? B10B B12B 1.763(10) . ? B10B B11B 1.772(9) . ? B11B B12B 1.754(10) . ? C1C C2C 1.564(16) . ? C1C B3C 1.635(10) . ? C1C B3C 1.635(10) 6_565 ? C1C B4C 1.655(12) . ? C1C B4C 1.655(12) 6_565 ? C2C B3C 1.668(11) . ? C2C B3C 1.668(11) 6_565 ? C2C B7C 1.758(13) . ? C2C B7C 1.758(13) 6_565 ? B3C B7C 1.650(13) . ? B3C B4C 1.656(13) . ? B3C B8C 1.759(15) . ? B4C B8C 1.649(14) . ? B4C B9C 1.727(16) . ? B4C B4C 1.74(2) 6_565 ? B7C B8C 1.701(15) . ? B7C B12C 1.759(15) . ? B7C B7C 1.90(2) 6_565 ? B8C B9C 1.639(17) . ? B8C B12C 1.647(16) . ? B9C B8C 1.639(17) 6_565 ? B9C B4C 1.727(16) 6_565 ? B9C B12C 1.75(2) . ? B12C B8C 1.647(16) 6_565 ? B12C B7C 1.759(15) 6_565 ? C1D C1D 1.60(2) 6_565 ? C1D B4D 1.680(15) . ? C1D B5D 1.695(13) . ? C1D B3D 1.696(18) . ? C1D B6D 1.729(15) . ? B3D B8D 1.67(2) . ? B3D C1D 1.696(18) 6_565 ? B3D B4D 1.755(15) . ? B3D B4D 1.755(15) 6_565 ? B4D B5D 1.737(15) . ? B4D B8D 1.767(14) . ? B4D B9D 1.777(14) . ? B5D B9D 1.750(15) . ? B5D B10D 1.782(13) . ? B5D B6D 1.790(13) . ? B6D C1D 1.729(15) 6_565 ? B6D B10D 1.76(2) . ? B6D B5D 1.790(13) 6_565 ? B8D B4D 1.767(14) 6_565 ? B8D B9D 1.776(16) 6_565 ? B8D B9D 1.776(16) . ? B9D B9D 1.74(2) 6_565 ? B9D B10D 1.794(18) . ? B10D B5D 1.782(13) 6_565 ? B10D B9D 1.794(18) 6_565 ? C1E C1E 1.641(16) 6_565 ? C1E B5E 1.677(12) . ? C1E B4E 1.685(12) . ? C1E B3E 1.708(18) . ? C1E B6E 1.724(16) . ? B3E C1E 1.708(18) 6_565 ? B3E B8E 1.76(2) . ? B3E B4E 1.775(13) 6_565 ? B3E B4E 1.775(13) . ? B4E B8E 1.752(12) . ? B4E B9E 1.781(13) . ? B4E B5E 1.802(13) . ? B5E B10E 1.747(13) . ? B5E B6E 1.750(13) . ? B5E B9E 1.782(13) . ? B6E B10E 1.72(2) . ? B6E C1E 1.724(16) 6_565 ? B6E B5E 1.750(13) 6_565 ? B8E B4E 1.752(12) 6_565 ? B8E B9E 1.786(14) 6_565 ? B8E B9E 1.786(14) . ? B9E B9E 1.76(2) 6_565 ? B9E B10E 1.765(15) . ? B10E B5E 1.747(13) 6_565 ? B10E B9E 1.765(15) 6_565 ? C1F C2F 1.64(2) . ? C1F B5F 1.652(15) . ? C1F B6F 1.697(19) . ? C1F B3F 1.707(15) . ? C1F B4F 1.720(18) . ? C2F B7F 1.667(16) . ? C2F B3F 1.69(2) . ? C2F B11F 1.708(16) . ? C2F B6F 1.77(2) . ? B3F B4F 1.72(2) . ? B3F B8F 1.737(15) . ? B3F B7F 1.769(16) . ? B4F B8F 1.73(2) . ? B4F B9F 1.799(16) . ? B4F B5F 1.80(2) . ? B5F B6F 1.76(2) . ? B5F B10F 1.781(16) . ? B5F B9F 1.787(16) . ? B6F B10F 1.761(16) . ? B6F B11F 1.78(2) . ? B7F B8F 1.768(17) . ? B7F B12F 1.786(16) . ? B7F B11F 1.79(2) . ? B8F B12F 1.766(19) . ? B8F B9F 1.78(2) . ? B9F B12F 1.775(16) . ? B9F B10F 1.790(15) . ? B10F B11F 1.76(2) . ? B10F B12F 1.77(2) . ? B11F B12F 1.802(15) . ? C1G C2G 1.613(16) . ? C1G B4G 1.675(13) . ? C1G B4G 1.675(13) 6_565 ? C1G B3G 1.698(12) . ? C1G B3G 1.698(12) 6_565 ? C2G B7G 1.690(14) . ? C2G B7G 1.690(14) 6_565 ? C2G B3G 1.709(12) 6_565 ? C2G B3G 1.709(12) . ? B3G B8G 1.739(13) . ? B3G B4G 1.763(13) . ? B3G B7G 1.786(14) . ? B4G B4G 1.751(18) 6_565 ? B4G B9G 1.762(17) . ? B4G B8G 1.763(13) . ? B7G B12G 1.748(15) . ? B7G B7G 1.76(2) 6_565 ? B7G B8G 1.770(14) . ? B8G B9G 1.791(14) . ? B8G B12G 1.796(13) . ? B9G B4G 1.762(17) 6_565 ? B9G B12G 1.76(2) . ? B9G B8G 1.791(14) 6_565 ? B12G B7G 1.748(15) 6_565 ? B12G B8G 1.796(13) 6_565 ? C51 C56 1.366(11) . ? C51 C52 1.389(10) . ? C51 C57 1.489(13) . ? C52 C53 1.334(11) . ? C53 C54 1.480(14) . ? C54 C55 1.352(14) . ? C55 C56 1.351(13) . ? C61 C66 1.389(5) . ? C61 C62 1.394(5) . ? C61 C67 1.509(5) . ? C62 C63 1.391(5) . ? C63 C64 1.392(5) . ? C64 C65 1.391(5) . ? C65 C66 1.393(5) . ? C61' C66' 1.392(5) . ? C61' C62' 1.394(5) . ? C61' C67' 1.512(5) . ? C62' C63' 1.391(5) . ? C63' C64' 1.395(5) . ? C64' C65' 1.392(5) . ? C65' C66' 1.392(5) . ? C71 C72 1.341(12) . ? C71 C72 1.341(11) 2_656 ? C72 C73 1.367(12) . ? C73 C74 1.386(9) . ? C74 C73 1.386(9) 2_656 ? C81 C82 1.389(5) . ? C81 C86 1.395(5) . ? C82 C83 1.386(5) . ? C83 C84 1.384(5) . ? C84 C85 1.392(5) . ? C85 C86 1.394(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C11 C12 119.3(3) . . ? O1 C11 C12 119.3(3) . 6_565 ? C12 C11 C12 121.0(5) . 6_565 ? C13 C12 C11 118.1(4) . . ? C13 C12 C1 120.2(3) . . ? C11 C12 C1 121.4(4) . . ? C12 C13 C14 122.7(4) . . ? C13 C14 C13 116.5(5) 6_565 . ? C13 C14 C10 121.7(3) 6_565 . ? C13 C14 C10 121.7(3) . . ? C14 C10 C17' 111.3(5) . 6_565 ? C14 C10 C17' 111.3(5) . . ? C17' C10 C17' 130.6(9) 6_565 . ? C14 C10 C18 110.8(5) . 6_565 ? C17' C10 C18 57.4(7) 6_565 6_565 ? C17' C10 C18 84.8(6) . 6_565 ? C14 C10 C18 110.8(5) . . ? C17' C10 C18 84.8(6) 6_565 . ? C17' C10 C18 57.4(7) . . ? C18 C10 C18 28.5(9) 6_565 . ? C14 C10 C19' 109.7(5) . . ? C17' C10 C19' 76.9(8) 6_565 . ? C17' C10 C19' 110.3(5) . . ? C18 C10 C19' 127.0(7) 6_565 . ? C18 C10 C19' 139.3(8) . . ? C14 C10 C19' 109.7(5) . 6_565 ? C17' C10 C19' 110.3(5) 6_565 6_565 ? C17' C10 C19' 76.9(8) . 6_565 ? C18 C10 C19' 139.3(8) 6_565 6_565 ? C18 C10 C19' 127.0(7) . 6_565 ? C19' C10 C19' 36.9(9) . 6_565 ? C14 C10 C17 110.6(5) . 6_565 ? C17' C10 C17 137.9(8) 6_565 6_565 ? C17' C10 C17 26.9(6) . 6_565 ? C18 C10 C17 109.3(5) 6_565 6_565 ? C18 C10 C17 83.5(8) . 6_565 ? C19' C10 C17 86.4(6) . 6_565 ? C19' C10 C17 50.7(7) 6_565 6_565 ? C14 C10 C17 110.6(5) . . ? C17' C10 C17 26.9(6) 6_565 . ? C17' C10 C17 137.9(8) . . ? C18 C10 C17 83.5(8) 6_565 . ? C18 C10 C17 109.3(5) . . ? C19' C10 C17 50.7(7) . . ? C19' C10 C17 86.4(6) 6_565 . ? C17 C10 C17 128.2(9) 6_565 . ? C14 C10 C19 109.7(5) . . ? C17' C10 C19 128.1(7) 6_565 . ? C17' C10 C19 54.1(7) . . ? C18 C10 C19 130.3(7) 6_565 . ? C18 C10 C19 108.7(5) . . ? C19' C10 C19 60.2(7) . . ? C19' C10 C19 23.6(6) 6_565 . ? C17 C10 C19 27.4(8) 6_565 . ? C17 C10 C19 107.7(5) . . ? C14 C10 C19 109.7(5) . 6_565 ? C17' C10 C19 54.1(7) 6_565 6_565 ? C17' C10 C19 128.1(7) . 6_565 ? C18 C10 C19 108.7(5) 6_565 6_565 ? C18 C10 C19 130.3(7) . 6_565 ? C19' C10 C19 23.6(6) . 6_565 ? C19' C10 C19 60.2(7) 6_565 6_565 ? C17 C10 C19 107.7(5) 6_565 6_565 ? C17 C10 C19 27.4(8) . 6_565 ? C19 C10 C19 83.0(9) . 6_565 ? C14 C10 C18' 108.3(5) . 6_565 ? C17' C10 C18' 108.6(5) 6_565 6_565 ? C17' C10 C18' 33.1(8) . 6_565 ? C18 C10 C18' 53.9(7) 6_565 6_565 ? C18 C10 C18' 25.4(6) . 6_565 ? C19' C10 C18' 136.1(8) . 6_565 ? C19' C10 C18' 108.5(5) 6_565 6_565 ? C17 C10 C18' 59.9(7) 6_565 6_565 ? C17 C10 C18' 130.1(7) . 6_565 ? C19 C10 C18' 86.7(6) . 6_565 ? C19 C10 C18' 141.9(8) 6_565 6_565 ? C26 C1 C12 117.8(4) . . ? C22 C21 O2 119.8(3) . . ? C22 C21 C26 121.2(3) . . ? O2 C21 C26 118.9(3) . . ? C21 C22 C23 118.1(3) . . ? C21 C22 C2 122.4(3) . . ? C23 C22 C2 119.5(3) . . ? C24 C23 C22 122.7(4) . . ? C23 C24 C25 117.2(3) . . ? C23 C24 C20 122.6(4) . . ? C25 C24 C20 120.2(3) . . ? C24 C25 C26 122.8(3) . . ? C25 C26 C21 118.1(4) . . ? C25 C26 C1 120.5(3) . . ? C21 C26 C1 121.4(3) . . ? C27 C20 C24 112.5(3) . . ? C27 C20 C28 108.5(4) . . ? C24 C20 C28 109.3(4) . . ? C27 C20 C29 109.0(4) . . ? C24 C20 C29 108.6(3) . . ? C28 C20 C29 109.0(4) . . ? C22 C2 C36 114.1(3) . . ? O3 C31 C36 119.3(3) . . ? O3 C31 C32 119.5(3) . . ? C36 C31 C32 121.2(3) . . ? C33 C32 C31 118.2(3) . . ? C33 C32 C3 120.2(3) . . ? C31 C32 C3 121.6(3) . . ? C32 C33 C34 122.8(3) . . ? C33 C34 C35 116.9(3) . . ? C33 C34 C30 122.3(3) . . ? C35 C34 C30 120.9(3) . . ? C36 C35 C34 122.4(3) . . ? C31 C36 C35 118.5(3) . . ? C31 C36 C2 121.2(3) . . ? C35 C36 C2 120.3(3) . . ? C34 C30 C39 115.7(5) . . ? C34 C30 C39' 121.3(6) . . ? C39 C30 C39' 123.0(7) . . ? C34 C30 C37 107.6(4) . . ? C39 C30 C37 110.1(4) . . ? C39' C30 C37 55.0(5) . . ? C34 C30 C38 107.5(4) . . ? C39 C30 C38 109.8(4) . . ? C39' C30 C38 50.7(5) . . ? C37 C30 C38 105.7(4) . . ? C34 C30 C37' 110.0(4) . . ? C39 C30 C37' 45.3(4) . . ? C39' C30 C37' 108.6(4) . . ? C37 C30 C37' 141.7(5) . . ? C38 C30 C37' 69.5(4) . . ? C34 C30 C38' 105.7(6) . . ? C39 C30 C38' 58.2(5) . . ? C39' C30 C38' 106.4(5) . . ? C37 C30 C38' 58.9(4) . . ? C38 C30 C38' 146.4(6) . . ? C37' C30 C38' 103.2(4) . . ? C32 C3 C46 112.9(3) . . ? O4 C41 C46 119.6(3) . . ? O4 C41 C42 118.5(3) . . ? C46 C41 C42 121.9(3) . . ? C43 C42 C41 117.5(3) . . ? C43 C42 C4 119.9(3) . . ? C41 C42 C4 122.3(3) . . ? C44 C43 C42 122.6(3) . . ? C45 C44 C43 116.9(3) . . ? C45 C44 C40 120.2(3) . . ? C43 C44 C40 122.9(3) . . ? C44 C45 C46 123.0(3) . . ? C41 C46 C45 118.1(3) . . ? C41 C46 C3 121.3(3) . . ? C45 C46 C3 120.6(3) . . ? C47 C40 C49 108.3(3) . . ? C47 C40 C44 112.4(3) . . ? C49 C40 C44 108.6(3) . . ? C47 C40 C48 109.0(3) . . ? C49 C40 C48 109.0(3) . . ? C44 C40 C48 109.4(3) . . ? C42 C4 C42 119.0(4) 6_565 . ? C2A C1A B6A 62.5(3) . . ? C2A C1A B5A 112.5(4) . . ? B6A C1A B5A 63.2(4) . . ? C2A C1A B3A 61.4(3) . . ? B6A C1A B3A 115.7(4) . . ? B5A C1A B3A 115.1(4) . . ? C2A C1A B4A 111.2(4) . . ? B6A C1A B4A 115.2(4) . . ? B5A C1A B4A 62.8(4) . . ? B3A C1A B4A 62.4(4) . . ? C1A C2A B7A 111.5(4) . . ? C1A C2A B11A 110.2(4) . . ? B7A C2A B11A 63.4(3) . . ? C1A C2A B3A 61.7(3) . . ? B7A C2A B3A 62.9(3) . . ? B11A C2A B3A 115.0(4) . . ? C1A C2A B6A 60.8(3) . . ? B7A C2A B6A 114.9(4) . . ? B11A C2A B6A 62.1(3) . . ? B3A C2A B6A 114.5(4) . . ? C2A B3A C1A 56.9(3) . . ? C2A B3A B4A 104.8(4) . . ? C1A B3A B4A 58.9(3) . . ? C2A B3A B7A 58.1(3) . . ? C1A B3A B7A 103.9(4) . . ? B4A B3A B7A 107.9(4) . . ? C2A B3A B8A 104.6(4) . . ? C1A B3A B8A 104.6(4) . . ? B4A B3A B8A 60.1(3) . . ? B7A B3A B8A 60.1(3) . . ? C1A B4A B9A 104.5(5) . . ? C1A B4A B3A 58.7(3) . . ? B9A B4A B3A 108.4(4) . . ? C1A B4A B8A 104.6(4) . . ? B9A B4A B8A 60.2(3) . . ? B3A B4A B8A 60.1(3) . . ? C1A B4A B5A 58.3(4) . . ? B9A B4A B5A 60.6(4) . . ? B3A B4A B5A 108.3(4) . . ? B8A B4A B5A 108.7(5) . . ? C1A B5A B10A 104.0(5) . . ? C1A B5A B4A 58.9(4) . . ? B10A B5A B4A 107.8(5) . . ? C1A B5A B6A 58.3(3) . . ? B10A B5A B6A 59.8(4) . . ? B4A B5A B6A 108.1(4) . . ? C1A B5A B9A 104.0(5) . . ? B10A B5A B9A 60.4(4) . . ? B4A B5A B9A 59.3(4) . . ? B6A B5A B9A 108.0(5) . . ? C1A B6A C2A 56.7(3) . . ? C1A B6A B10A 103.9(4) . . ? C2A B6A B10A 104.3(4) . . ? C1A B6A B11A 104.0(4) . . ? C2A B6A B11A 58.4(3) . . ? B10A B6A B11A 60.3(4) . . ? C1A B6A B5A 58.5(4) . . ? C2A B6A B5A 104.2(4) . . ? B10A B6A B5A 59.5(4) . . ? B11A B6A B5A 107.8(4) . . ? C2A B7A B3A 58.9(3) . . ? C2A B7A B8A 105.1(4) . . ? B3A B7A B8A 60.1(3) . . ? C2A B7A B12A 104.5(4) . . ? B3A B7A B12A 107.3(4) . . ? B8A B7A B12A 59.5(3) . . ? C2A B7A B11A 58.7(3) . . ? B3A B7A B11A 107.9(4) . . ? B8A B7A B11A 107.8(5) . . ? B12A B7A B11A 59.8(4) . . ? B12A B8A B9A 59.5(4) . . ? B12A B8A B4A 107.0(5) . . ? B9A B8A B4A 59.5(4) . . ? B12A B8A B3A 107.8(4) . . ? B9A B8A B3A 107.6(4) . . ? B4A B8A B3A 59.8(3) . . ? B12A B8A B7A 60.4(4) . . ? B9A B8A B7A 107.9(4) . . ? B4A B8A B7A 107.5(4) . . ? B3A B8A B7A 59.8(3) . . ? B12A B9A B4A 108.0(4) . . ? B12A B9A B8A 60.1(4) . . ? B4A B9A B8A 60.3(4) . . ? B12A B9A B10A 60.4(4) . . ? B4A B9A B10A 107.4(4) . . ? B8A B9A B10A 108.4(5) . . ? B12A B9A B5A 107.8(5) . . ? B4A B9A B5A 60.1(4) . . ? B8A B9A B5A 108.5(4) . . ? B10A B9A B5A 59.1(4) . . ? B5A B10A B6A 60.7(4) . . ? B5A B10A B11A 108.4(4) . . ? B6A B10A B11A 60.0(3) . . ? B5A B10A B12A 107.9(5) . . ? B6A B10A B12A 108.1(4) . . ? B11A B10A B12A 60.0(4) . . ? B5A B10A B9A 60.6(4) . . ? B6A B10A B9A 108.8(5) . . ? B11A B10A B9A 107.6(4) . . ? B12A B10A B9A 59.1(4) . . ? C2A B11A B6A 59.5(3) . . ? C2A B11A B10A 104.7(4) . . ? B6A B11A B10A 59.7(4) . . ? C2A B11A B12A 104.0(4) . . ? B6A B11A B12A 108.0(5) . . ? B10A B11A B12A 60.2(4) . . ? C2A B11A B7A 57.9(3) . . ? B6A B11A B7A 108.3(4) . . ? B10A B11A B7A 108.2(4) . . ? B12A B11A B7A 60.1(3) . . ? B9A B12A B8A 60.4(4) . . ? B9A B12A B11A 108.5(4) . . ? B8A B12A B11A 108.5(4) . . ? B9A B12A B10A 60.5(4) . . ? B8A B12A B10A 108.7(5) . . ? B11A B12A B10A 59.8(4) . . ? B9A B12A B7A 108.4(4) . . ? B8A B12A B7A 60.1(3) . . ? B11A B12A B7A 60.1(4) . . ? B10A B12A B7A 108.0(4) . . ? C2B C1B B5B 111.5(3) . . ? C2B C1B B6B 61.6(3) . . ? B5B C1B B6B 63.2(3) . . ? C2B C1B B4B 110.8(3) . . ? B5B C1B B4B 62.6(3) . . ? B6B C1B B4B 114.9(3) . . ? C2B C1B B3B 61.6(3) . . ? B5B C1B B3B 114.6(3) . . ? B6B C1B B3B 115.2(3) . . ? B4B C1B B3B 62.2(3) . . ? C1B C2B B7B 112.1(4) . . ? C1B C2B B11B 111.7(3) . . ? B7B C2B B11B 63.0(4) . . ? C1B C2B B6B 61.3(3) . . ? B7B C2B B6B 116.0(4) . . ? B11B C2B B6B 63.4(4) . . ? C1B C2B B3B 62.0(2) . . ? B7B C2B B3B 62.5(3) . . ? B11B C2B B3B 114.8(4) . . ? B6B C2B B3B 115.2(3) . . ? C2B B3B C1B 56.3(2) . . ? C2B B3B B8B 104.1(3) . . ? C1B B3B B8B 104.7(3) . . ? C2B B3B B7B 57.8(3) . . ? C1B B3B B7B 103.7(4) . . ? B8B B3B B7B 60.5(3) . . ? C2B B3B B4B 103.6(3) . . ? C1B B3B B4B 58.3(2) . . ? B8B B3B B4B 60.5(3) . . ? B7B B3B B4B 108.1(4) . . ? C1B B4B B5B 58.4(2) . . ? C1B B4B B3B 59.5(2) . . ? B5B B4B B3B 108.8(3) . . ? C1B B4B B9B 104.5(3) . . ? B5B B4B B9B 59.9(3) . . ? B3B B4B B9B 108.7(3) . . ? C1B B4B B8B 104.9(3) . . ? B5B B4B B8B 108.9(4) . . ? B3B B4B B8B 59.6(3) . . ? B9B B4B B8B 61.0(3) . . ? C1B B5B B4B 59.0(3) . . ? C1B B5B B9B 105.1(3) . . ? B4B B5B B9B 60.2(3) . . ? C1B B5B B6B 58.6(3) . . ? B4B B5B B6B 108.1(3) . . ? B9B B5B B6B 108.1(4) . . ? C1B B5B B10B 104.5(3) . . ? B4B B5B B10B 108.0(4) . . ? B9B B5B B10B 60.0(3) . . ? B6B B5B B10B 59.8(3) . . ? C1B B6B C2B 57.1(2) . . ? C1B B6B B10B 104.6(4) . . ? C2B B6B B10B 104.2(4) . . ? C1B B6B B5B 58.3(3) . . ? C2B B6B B5B 104.1(3) . . ? B10B B6B B5B 60.2(3) . . ? C1B B6B B11B 103.9(4) . . ? C2B B6B B11B 57.8(3) . . ? B10B B6B B11B 60.1(4) . . ? B5B B6B B11B 107.6(4) . . ? C2B B7B B11B 58.5(4) . . ? C2B B7B B3B 59.7(3) . . ? B11B B7B B3B 108.8(4) . . ? C2B B7B B8B 105.0(4) . . ? B11B B7B B8B 108.0(4) . . ? B3B B7B B8B 59.7(3) . . ? C2B B7B B12B 103.8(4) . . ? B11B B7B B12B 59.3(4) . . ? B3B B7B B12B 107.6(4) . . ? B8B B7B B12B 60.0(3) . . ? B3B B8B B7B 59.8(3) . . ? B3B B8B B4B 60.0(3) . . ? B7B B8B B4B 107.2(4) . . ? B3B B8B B12B 108.2(4) . . ? B7B B8B B12B 60.6(4) . . ? B4B B8B B12B 106.7(4) . . ? B3B B8B B9B 107.6(3) . . ? B7B B8B B9B 107.5(4) . . ? B4B B8B B9B 59.3(3) . . ? B12B B8B B9B 59.2(3) . . ? B5B B9B B4B 59.9(3) . . ? B5B B9B B10B 60.3(3) . . ? B4B B9B B10B 108.0(4) . . ? B5B B9B B12B 108.0(4) . . ? B4B B9B B12B 107.7(4) . . ? B10B B9B B12B 59.9(4) . . ? B5B B9B B8B 107.8(3) . . ? B4B B9B B8B 59.7(3) . . ? B10B B9B B8B 108.0(4) . . ? B12B B9B B8B 60.0(3) . . ? B12B B10B B6B 108.0(4) . . ? B12B B10B B9B 60.1(4) . . ? B6B B10B B9B 107.9(4) . . ? B12B B10B B5B 107.6(4) . . ? B6B B10B B5B 60.0(3) . . ? B9B B10B B5B 59.6(3) . . ? B12B B10B B11B 59.5(4) . . ? B6B B10B B11B 60.2(4) . . ? B9B B10B B11B 107.4(4) . . ? B5B B10B B11B 107.6(4) . . ? C2B B11B B12B 105.2(4) . . ? C2B B11B B7B 58.4(3) . . ? B12B B11B B7B 61.4(4) . . ? C2B B11B B10B 104.6(4) . . ? B12B B11B B10B 60.0(4) . . ? B7B B11B B10B 109.1(4) . . ? C2B B11B B6B 58.8(3) . . ? B12B B11B B6B 108.0(4) . . ? B7B B11B B6B 108.3(4) . . ? B10B B11B B6B 59.7(3) . . ? B11B B12B B10B 60.5(4) . . ? B11B B12B B9B 108.2(4) . . ? B10B B12B B9B 60.1(3) . . ? B11B B12B B8B 107.5(4) . . ? B10B B12B B8B 108.8(4) . . ? B9B B12B B8B 60.8(3) . . ? B11B B12B B7B 59.3(4) . . ? B10B B12B B7B 107.9(4) . . ? B9B B12B B7B 107.9(4) . . ? B8B B12B B7B 59.4(4) . . ? C2C C1C B3C 62.8(5) . . ? C2C C1C B3C 62.8(5) . 6_565 ? B3C C1C B3C 113.9(8) . 6_565 ? C2C C1C B4C 112.3(7) . . ? B3C C1C B4C 60.4(5) . . ? B3C C1C B4C 112.7(7) 6_565 . ? C2C C1C B4C 112.3(7) . 6_565 ? B3C C1C B4C 112.7(7) . 6_565 ? B3C C1C B4C 60.4(5) 6_565 6_565 ? B4C C1C B4C 63.3(9) . 6_565 ? C1C C2C B3C 60.7(5) . . ? C1C C2C B3C 60.7(5) . 6_565 ? B3C C2C B3C 110.5(10) . 6_565 ? C1C C2C B7C 106.4(8) . . ? B3C C2C B7C 57.5(5) . . ? B3C C2C B7C 110.6(8) 6_565 . ? C1C C2C B7C 106.4(8) . 6_565 ? B3C C2C B7C 110.6(8) . 6_565 ? B3C C2C B7C 57.5(5) 6_565 6_565 ? B7C C2C B7C 65.5(8) . 6_565 ? C1C B3C B7C 108.3(7) . . ? C1C B3C B4C 60.4(6) . . ? B7C B3C B4C 109.1(7) . . ? C1C B3C C2C 56.5(6) . . ? B7C B3C C2C 64.0(7) . . ? B4C B3C C2C 107.1(7) . . ? C1C B3C B8C 103.4(8) . . ? B7C B3C B8C 59.8(6) . . ? B4C B3C B8C 57.7(6) . . ? C2C B3C B8C 106.9(8) . . ? B8C B4C C1C 107.5(7) . . ? B8C B4C B3C 64.3(7) . . ? C1C B4C B3C 59.2(5) . . ? B8C B4C B9C 58.0(7) . . ? C1C B4C B9C 107.0(7) . . ? B3C B4C B9C 111.4(8) . . ? B8C B4C B4C 105.2(7) . 6_565 ? C1C B4C B4C 58.3(4) . 6_565 ? B3C B4C B4C 107.6(5) . 6_565 ? B9C B4C B4C 59.8(4) . 6_565 ? B3C B7C B8C 63.3(7) . . ? B3C B7C C2C 58.5(5) . . ? B8C B7C C2C 105.5(8) . . ? B3C B7C B12C 107.9(8) . . ? B8C B7C B12C 56.8(7) . . ? C2C B7C B12C 103.4(7) . . ? B3C B7C B7C 104.7(5) . 6_565 ? B8C B7C B7C 101.9(7) . 6_565 ? C2C B7C B7C 57.3(4) . 6_565 ? B12C B7C B7C 57.3(5) . 6_565 ? B9C B8C B12C 64.3(11) . . ? B9C B8C B4C 63.4(8) . . ? B12C B8C B4C 112.4(10) . . ? B9C B8C B7C 115.6(11) . . ? B12C B8C B7C 63.4(8) . . ? B4C B8C B7C 107.0(7) . . ? B9C B8C B3C 110.6(9) . . ? B12C B8C B3C 108.1(8) . . ? B4C B8C B3C 58.0(6) . . ? B7C B8C B3C 56.9(6) . . ? B8C B9C B8C 105.0(13) . 6_565 ? B8C B9C B4C 58.6(6) . . ? B8C B9C B4C 106.1(10) 6_565 . ? B8C B9C B4C 106.1(10) . 6_565 ? B8C B9C B4C 58.6(6) 6_565 6_565 ? B4C B9C B4C 60.4(8) . 6_565 ? B8C B9C B12C 58.0(7) . . ? B8C B9C B12C 58.0(7) 6_565 . ? B4C B9C B12C 104.0(10) . . ? B4C B9C B12C 104.0(10) 6_565 . ? B8C B12C B8C 104.3(12) . 6_565 ? B8C B12C B9C 57.6(7) . . ? B8C B12C B9C 57.6(7) 6_565 . ? B8C B12C B7C 59.8(6) . . ? B8C B12C B7C 110.5(8) 6_565 . ? B9C B12C B7C 107.4(8) . . ? B8C B12C B7C 110.5(8) . 6_565 ? B8C B12C B7C 59.8(6) 6_565 6_565 ? B9C B12C B7C 107.4(8) . 6_565 ? B7C B12C B7C 65.4(9) . 6_565 ? C1D C1D B4D 112.6(5) 6_565 . ? C1D C1D B5D 111.9(5) 6_565 . ? B4D C1D B5D 61.9(7) . . ? C1D C1D B3D 61.9(5) 6_565 . ? B4D C1D B3D 62.6(7) . . ? B5D C1D B3D 113.3(9) . . ? C1D C1D B6D 62.4(4) 6_565 . ? B4D C1D B6D 115.5(8) . . ? B5D C1D B6D 63.0(6) . . ? B3D C1D B6D 115.5(7) . . ? B8D B3D C1D 105.9(10) . . ? B8D B3D C1D 105.9(10) . 6_565 ? C1D B3D C1D 56.3(10) . 6_565 ? B8D B3D B4D 62.0(7) . . ? C1D B3D B4D 58.3(6) . . ? C1D B3D B4D 104.5(10) 6_565 . ? B8D B3D B4D 62.0(7) . 6_565 ? C1D B3D B4D 104.5(10) . 6_565 ? C1D B3D B4D 58.3(6) 6_565 6_565 ? B4D B3D B4D 110.9(12) . 6_565 ? C1D B4D B5D 59.5(6) . . ? C1D B4D B3D 59.1(8) . . ? B5D B4D B3D 108.5(8) . . ? C1D B4D B8D 102.5(8) . . ? B5D B4D B8D 107.7(8) . . ? B3D B4D B8D 56.7(8) . . ? C1D B4D B9D 104.0(7) . . ? B5D B4D B9D 59.7(5) . . ? B3D B4D B9D 105.6(8) . . ? B8D B4D B9D 60.1(7) . . ? C1D B5D B4D 58.6(6) . . ? C1D B5D B9D 104.6(7) . . ? B4D B5D B9D 61.3(6) . . ? C1D B5D B10D 104.6(7) . . ? B4D B5D B10D 110.7(8) . . ? B9D B5D B10D 61.0(7) . . ? C1D B5D B6D 59.4(6) . . ? B4D B5D B6D 109.7(7) . . ? B9D B5D B6D 108.1(7) . . ? B10D B5D B6D 59.0(7) . . ? C1D B6D C1D 55.1(8) . 6_565 ? C1D B6D B10D 104.2(9) . . ? C1D B6D B10D 104.2(9) 6_565 . ? C1D B6D B5D 57.6(6) . . ? C1D B6D B5D 101.8(8) 6_565 . ? B10D B6D B5D 60.3(5) . . ? C1D B6D B5D 101.8(8) . 6_565 ? C1D B6D B5D 57.6(6) 6_565 6_565 ? B10D B6D B5D 60.3(5) . 6_565 ? B5D B6D B5D 106.2(9) . 6_565 ? B3D B8D B4D 61.3(6) . . ? B3D B8D B4D 61.3(6) . 6_565 ? B4D B8D B4D 109.8(11) . 6_565 ? B3D B8D B9D 109.3(10) . 6_565 ? B4D B8D B9D 107.8(9) . 6_565 ? B4D B8D B9D 60.2(6) 6_565 6_565 ? B3D B8D B9D 109.3(10) . . ? B4D B8D B9D 60.2(6) . . ? B4D B8D B9D 107.8(9) 6_565 . ? B9D B8D B9D 58.7(9) 6_565 . ? B9D B9D B5D 108.7(5) 6_565 . ? B9D B9D B8D 60.7(4) 6_565 . ? B5D B9D B8D 106.7(8) . . ? B9D B9D B4D 108.9(5) 6_565 . ? B5D B9D B4D 59.0(6) . . ? B8D B9D B4D 59.6(6) . . ? B9D B9D B10D 61.0(5) 6_565 . ? B5D B9D B10D 60.4(6) . . ? B8D B9D B10D 108.8(7) . . ? B4D B9D B10D 108.3(8) . . ? B6D B10D B5D 60.7(6) . . ? B6D B10D B5D 60.7(6) . 6_565 ? B5D B10D B5D 106.9(9) . 6_565 ? B6D B10D B9D 107.5(8) . . ? B5D B10D B9D 58.6(6) . . ? B5D B10D B9D 105.0(9) 6_565 . ? B6D B10D B9D 107.5(8) . 6_565 ? B5D B10D B9D 105.0(9) . 6_565 ? B5D B10D B9D 58.6(6) 6_565 6_565 ? B9D B10D B9D 58.0(9) . 6_565 ? C1E C1E B5E 111.1(5) 6_565 . ? C1E C1E B4E 111.2(4) 6_565 . ? B5E C1E B4E 64.8(5) . . ? C1E C1E B3E 61.3(4) 6_565 . ? B5E C1E B3E 117.0(8) . . ? B4E C1E B3E 63.1(6) . . ? C1E C1E B6E 61.6(4) 6_565 . ? B5E C1E B6E 61.9(6) . . ? B4E C1E B6E 115.7(7) . . ? B3E C1E B6E 115.5(7) . . ? C1E B3E C1E 57.4(8) 6_565 . ? C1E B3E B8E 102.9(9) 6_565 . ? C1E B3E B8E 102.9(9) . . ? C1E B3E B4E 57.8(5) 6_565 6_565 ? C1E B3E B4E 104.0(10) . 6_565 ? B8E B3E B4E 59.5(5) . 6_565 ? C1E B3E B4E 104.0(10) 6_565 . ? C1E B3E B4E 57.8(5) . . ? B8E B3E B4E 59.5(5) . . ? B4E B3E B4E 107.4(10) 6_565 . ? C1E B4E B8E 104.0(6) . . ? C1E B4E B3E 59.1(7) . . ? B8E B4E B3E 59.7(7) . . ? C1E B4E B9E 103.4(6) . . ? B8E B4E B9E 60.7(6) . . ? B3E B4E B9E 108.4(7) . . ? C1E B4E B5E 57.4(5) . . ? B8E B4E B5E 107.9(7) . . ? B3E B4E B5E 107.6(8) . . ? B9E B4E B5E 59.6(5) . . ? C1E B5E B10E 104.2(7) . . ? C1E B5E B6E 60.4(6) . . ? B10E B5E B6E 58.9(7) . . ? C1E B5E B9E 103.7(6) . . ? B10E B5E B9E 60.0(6) . . ? B6E B5E B9E 107.8(7) . . ? C1E B5E B4E 57.8(5) . . ? B10E B5E B4E 107.4(7) . . ? B6E B5E B4E 108.7(8) . . ? B9E B5E B4E 59.6(5) . . ? B10E B6E C1E 103.4(9) . . ? B10E B6E C1E 103.4(9) . 6_565 ? C1E B6E C1E 56.8(8) . 6_565 ? B10E B6E B5E 60.5(5) . . ? C1E B6E B5E 57.7(5) . . ? C1E B6E B5E 103.9(9) 6_565 . ? B10E B6E B5E 60.5(5) . 6_565 ? C1E B6E B5E 103.9(9) . 6_565 ? C1E B6E B5E 57.7(5) 6_565 6_565 ? B5E B6E B5E 109.0(10) . 6_565 ? B4E B8E B4E 109.5(9) . 6_565 ? B4E B8E B3E 60.8(5) . . ? B4E B8E B3E 60.8(5) 6_565 . ? B4E B8E B9E 108.2(8) . 6_565 ? B4E B8E B9E 60.5(5) 6_565 6_565 ? B3E B8E B9E 109.0(9) . 6_565 ? B4E B8E B9E 60.5(5) . . ? B4E B8E B9E 108.2(8) 6_565 . ? B3E B8E B9E 109.0(9) . . ? B9E B8E B9E 59.2(8) 6_565 . ? B9E B9E B10E 60.0(4) 6_565 . ? B9E B9E B4E 107.9(4) 6_565 . ? B10E B9E B4E 107.5(7) . . ? B9E B9E B5E 107.7(5) 6_565 . ? B10E B9E B5E 59.0(5) . . ? B4E B9E B5E 60.7(6) . . ? B9E B9E B8E 60.4(4) 6_565 . ? B10E B9E B8E 107.3(7) . . ? B4E B9E B8E 58.8(5) . . ? B5E B9E B8E 107.2(7) . . ? B6E B10E B5E 60.6(5) . . ? B6E B10E B5E 60.6(5) . 6_565 ? B5E B10E B5E 109.2(9) . 6_565 ? B6E B10E B9E 109.9(9) . . ? B5E B10E B9E 61.0(6) . . ? B5E B10E B9E 109.2(8) 6_565 . ? B6E B10E B9E 109.9(9) . 6_565 ? B5E B10E B9E 109.2(8) . 6_565 ? B5E B10E B9E 61.0(6) 6_565 6_565 ? B9E B10E B9E 59.9(8) . 6_565 ? C2F C1F B5F 113.5(9) . . ? C2F C1F B6F 64.1(9) . . ? B5F C1F B6F 63.3(8) . . ? C2F C1F B3F 60.6(8) . . ? B5F C1F B3F 114.7(9) . . ? B6F C1F B3F 116.3(10) . . ? C2F C1F B4F 110.1(9) . . ? B5F C1F B4F 64.7(9) . . ? B6F C1F B4F 117.1(9) . . ? B3F C1F B4F 60.4(9) . . ? C1F C2F B7F 111.6(10) . . ? C1F C2F B3F 61.5(8) . . ? B7F C2F B3F 63.6(8) . . ? C1F C2F B11F 108.8(11) . . ? B7F C2F B11F 64.2(9) . . ? B3F C2F B11F 115.5(10) . . ? C1F C2F B6F 59.4(9) . . ? B7F C2F B6F 114.6(10) . . ? B3F C2F B6F 113.0(11) . . ? B11F C2F B6F 61.3(9) . . ? C2F B3F C1F 57.9(8) . . ? C2F B3F B4F 107.7(11) . . ? C1F B3F B4F 60.2(8) . . ? C2F B3F B8F 104.9(9) . . ? C1F B3F B8F 104.6(10) . . ? B4F B3F B8F 60.1(10) . . ? C2F B3F B7F 57.5(7) . . ? C1F B3F B7F 104.0(9) . . ? B4F B3F B7F 109.6(10) . . ? B8F B3F B7F 60.5(7) . . ? C1F B4F B3F 59.4(7) . . ? C1F B4F B8F 104.2(9) . . ? B3F B4F B8F 60.3(9) . . ? C1F B4F B9F 102.5(9) . . ? B3F B4F B9F 108.7(10) . . ? B8F B4F B9F 60.5(8) . . ? C1F B4F B5F 55.8(7) . . ? B3F B4F B5F 106.6(10) . . ? B8F B4F B5F 107.1(9) . . ? B9F B4F B5F 59.4(7) . . ? C1F B5F B6F 59.6(8) . . ? C1F B5F B10F 104.5(10) . . ? B6F B5F B10F 59.7(7) . . ? C1F B5F B9F 105.8(9) . . ? B6F B5F B9F 109.3(10) . . ? B10F B5F B9F 60.2(7) . . ? C1F B5F B4F 59.5(8) . . ? B6F B5F B4F 109.8(10) . . ? B10F B5F B4F 107.9(9) . . ? B9F B5F B4F 60.1(7) . . ? C1F B6F B5F 57.1(7) . . ? C1F B6F B10F 103.5(9) . . ? B5F B6F B10F 60.8(7) . . ? C1F B6F C2F 56.5(8) . . ? B5F B6F C2F 102.7(10) . . ? B10F B6F C2F 102.9(10) . . ? C1F B6F B11F 103.5(10) . . ? B5F B6F B11F 108.0(9) . . ? B10F B6F B11F 59.9(9) . . ? C2F B6F B11F 57.6(8) . . ? C2F B7F B8F 104.6(9) . . ? C2F B7F B3F 58.9(8) . . ? B8F B7F B3F 58.8(7) . . ? C2F B7F B12F 105.5(9) . . ? B8F B7F B12F 59.6(7) . . ? B3F B7F B12F 106.7(9) . . ? C2F B7F B11F 59.0(7) . . ? B8F B7F B11F 107.8(9) . . ? B3F B7F B11F 107.7(9) . . ? B12F B7F B11F 60.4(7) . . ? B4F B8F B3F 59.5(10) . . ? B4F B8F B12F 109.7(10) . . ? B3F B8F B12F 109.1(8) . . ? B4F B8F B7F 109.1(9) . . ? B3F B8F B7F 60.6(7) . . ? B12F B8F B7F 60.7(7) . . ? B4F B8F B9F 61.5(9) . . ? B3F B8F B9F 108.8(10) . . ? B12F B8F B9F 60.0(7) . . ? B7F B8F B9F 109.1(8) . . ? B12F B9F B8F 59.5(9) . . ? B12F B9F B5F 106.8(9) . . ? B8F B9F B5F 105.8(9) . . ? B12F B9F B10F 59.5(8) . . ? B8F B9F B10F 106.4(10) . . ? B5F B9F B10F 59.7(7) . . ? B12F B9F B4F 106.4(10) . . ? B8F B9F B4F 57.9(8) . . ? B5F B9F B4F 60.4(8) . . ? B10F B9F B4F 107.7(9) . . ? B6F B10F B11F 60.5(9) . . ? B6F B10F B12F 109.5(10) . . ? B11F B10F B12F 61.3(8) . . ? B6F B10F B5F 59.5(8) . . ? B11F B10F B5F 107.5(11) . . ? B12F B10F B5F 107.3(9) . . ? B6F B10F B9F 109.1(9) . . ? B11F B10F B9F 109.3(11) . . ? B12F B10F B9F 59.8(7) . . ? B5F B10F B9F 60.0(7) . . ? C2F B11F B10F 105.4(11) . . ? C2F B11F B6F 61.2(8) . . ? B10F B11F B6F 59.7(8) . . ? C2F B11F B7F 56.8(7) . . ? B10F B11F B7F 107.4(10) . . ? B6F B11F B7F 108.4(9) . . ? C2F B11F B12F 103.1(9) . . ? B10F B11F B12F 59.5(8) . . ? B6F B11F B12F 107.5(9) . . ? B7F B11F B12F 59.6(7) . . ? B8F B12F B10F 108.0(10) . . ? B8F B12F B9F 60.4(9) . . ? B10F B12F B9F 60.7(7) . . ? B8F B12F B7F 59.7(7) . . ? B10F B12F B7F 107.5(9) . . ? B9F B12F B7F 108.6(9) . . ? B8F B12F B11F 107.5(9) . . ? B10F B12F B11F 59.2(8) . . ? B9F B12F B11F 108.3(9) . . ? B7F B12F B11F 60.0(8) . . ? C2G C1G B4G 112.0(7) . . ? C2G C1G B4G 112.0(7) . 6_565 ? B4G C1G B4G 63.0(7) . 6_565 ? C2G C1G B3G 62.1(5) . . ? B4G C1G B3G 63.0(5) . . ? B4G C1G B3G 115.8(8) 6_565 . ? C2G C1G B3G 62.1(5) . 6_565 ? B4G C1G B3G 115.8(8) . 6_565 ? B4G C1G B3G 63.0(5) 6_565 6_565 ? B3G C1G B3G 116.4(9) . 6_565 ? C1G C2G B7G 111.7(8) . . ? C1G C2G B7G 111.7(8) . 6_565 ? B7G C2G B7G 62.7(8) . 6_565 ? C1G C2G B3G 61.4(5) . 6_565 ? B7G C2G B3G 115.6(8) . 6_565 ? B7G C2G B3G 63.4(5) 6_565 6_565 ? C1G C2G B3G 61.4(5) . . ? B7G C2G B3G 63.4(5) . . ? B7G C2G B3G 115.6(8) 6_565 . ? B3G C2G B3G 115.3(9) 6_565 . ? C1G B3G C2G 56.5(6) . . ? C1G B3G B8G 104.3(7) . . ? C2G B3G B8G 104.3(7) . . ? C1G B3G B4G 57.8(6) . . ? C2G B3G B4G 103.4(7) . . ? B8G B3G B4G 60.4(5) . . ? C1G B3G B7G 103.3(8) . . ? C2G B3G B7G 57.8(6) . . ? B8G B3G B7G 60.3(6) . . ? B4G B3G B7G 107.6(7) . . ? C1G B4G B4G 58.5(4) . 6_565 ? C1G B4G B9G 104.2(7) . . ? B4G B4G B9G 60.2(4) 6_565 . ? C1G B4G B8G 104.3(7) . . ? B4G B4G B8G 109.3(4) 6_565 . ? B9G B4G B8G 61.1(6) . . ? C1G B4G B3G 59.1(5) . . ? B4G B4G B3G 108.8(5) 6_565 . ? B9G B4G B3G 108.2(8) . . ? B8G B4G B3G 59.1(5) . . ? C2G B7G B12G 103.9(7) . . ? C2G B7G B7G 58.6(4) . 6_565 ? B12G B7G B7G 59.8(4) . 6_565 ? C2G B7G B8G 103.8(7) . . ? B12G B7G B8G 61.4(6) . . ? B7G B7G B8G 109.1(5) 6_565 . ? C2G B7G B3G 58.8(5) . . ? B12G B7G B3G 107.7(8) . . ? B7G B7G B3G 108.4(5) 6_565 . ? B8G B7G B3G 58.6(6) . . ? B3G B8G B4G 60.4(5) . . ? B3G B8G B7G 61.2(5) . . ? B4G B8G B7G 108.3(7) . . ? B3G B8G B9G 107.9(8) . . ? B4G B8G B9G 59.4(7) . . ? B7G B8G B9G 106.4(7) . . ? B3G B8G B12G 107.7(8) . . ? B4G B8G B12G 106.4(7) . . ? B7G B8G B12G 58.7(6) . . ? B9G B8G B12G 58.9(7) . . ? B4G B9G B4G 59.6(8) . 6_565 ? B4G B9G B12G 107.9(9) . . ? B4G B9G B12G 107.9(9) 6_565 . ? B4G B9G B8G 59.5(5) . . ? B4G B9G B8G 107.5(9) 6_565 . ? B12G B9G B8G 60.7(6) . . ? B4G B9G B8G 107.5(9) . 6_565 ? B4G B9G B8G 59.5(5) 6_565 6_565 ? B12G B9G B8G 60.7(6) . 6_565 ? B8G B9G B8G 109.0(11) . 6_565 ? B7G B12G B7G 60.4(9) 6_565 . ? B7G B12G B9G 108.6(9) 6_565 . ? B7G B12G B9G 108.6(9) . . ? B7G B12G B8G 59.9(5) 6_565 6_565 ? B7G B12G B8G 108.4(8) . 6_565 ? B9G B12G B8G 60.4(6) . 6_565 ? B7G B12G B8G 108.4(8) 6_565 . ? B7G B12G B8G 59.9(5) . . ? B9G B12G B8G 60.4(6) . . ? B8G B12G B8G 108.5(10) 6_565 . ? C56 C51 C52 119.4(9) . . ? C56 C51 C57 118.9(8) . . ? C52 C51 C57 121.7(7) . . ? C53 C52 C51 123.1(9) . . ? C52 C53 C54 116.9(9) . . ? C55 C54 C53 117.8(9) . . ? C56 C55 C54 123.3(10) . . ? C55 C56 C51 119.5(9) . . ? C66 C61 C62 120.7(5) . . ? C66 C61 C67 119.8(4) . . ? C62 C61 C67 119.5(4) . . ? C63 C62 C61 119.5(4) . . ? C62 C63 C64 120.0(4) . . ? C65 C64 C63 120.3(6) . . ? C64 C65 C66 119.9(5) . . ? C61 C66 C65 119.6(4) . . ? C66' C61' C62' 120.0(5) . . ? C66' C61' C67' 120.0(4) . . ? C62' C61' C67' 120.0(4) . . ? C63' C62' C61' 120.0(4) . . ? C62' C63' C64' 119.9(4) . . ? C65' C64' C63' 120.1(6) . . ? C64' C65' C66' 119.9(5) . . ? C65' C66' C61' 120.1(4) . . ? C72 C71 C72 122.1(16) . 2_656 ? C71 C72 C73 120.8(12) . . ? C72 C73 C74 116.7(9) . . ? C73 C74 C73 122.9(10) 2_656 . ? C82 C81 C86 119.3(5) . . ? C83 C82 C81 120.6(4) . . ? C84 C83 C82 120.3(4) . . ? C83 C84 C85 119.8(6) . . ? C84 C85 C86 119.9(5) . . ? C85 C86 C81 120.2(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C11 C12 C13 -177.2(5) . . . . ? C12 C11 C12 C13 9.7(9) 6_565 . . . ? O1 C11 C12 C1 8.1(8) . . . . ? C12 C11 C12 C1 -165.0(4) 6_565 . . . ? C11 C12 C13 C14 -2.8(7) . . . . ? C1 C12 C13 C14 171.9(4) . . . . ? C12 C13 C14 C13 -3.7(8) . . . 6_565 ? C12 C13 C14 C10 178.7(4) . . . . ? C13 C14 C10 C17' 168.5(6) 6_565 . . 6_565 ? C13 C14 C10 C17' -14.1(7) . . . 6_565 ? C13 C14 C10 C17' 14.1(7) 6_565 . . . ? C13 C14 C10 C17' -168.5(6) . . . . ? C13 C14 C10 C18 106.5(6) 6_565 . . 6_565 ? C13 C14 C10 C18 -76.0(6) . . . 6_565 ? C13 C14 C10 C18 76.0(6) 6_565 . . . ? C13 C14 C10 C18 -106.5(6) . . . . ? C13 C14 C10 C19' -108.4(6) 6_565 . . . ? C13 C14 C10 C19' 69.1(7) . . . . ? C13 C14 C10 C19' -69.1(7) 6_565 . . 6_565 ? C13 C14 C10 C19' 108.4(6) . . . 6_565 ? C13 C14 C10 C17 -14.8(7) 6_565 . . 6_565 ? C13 C14 C10 C17 162.7(6) . . . 6_565 ? C13 C14 C10 C17 -162.7(6) 6_565 . . . ? C13 C14 C10 C17 14.8(7) . . . . ? C13 C14 C10 C19 -44.0(7) 6_565 . . . ? C13 C14 C10 C19 133.5(6) . . . . ? C13 C14 C10 C19 -133.5(6) 6_565 . . 6_565 ? C13 C14 C10 C19 44.0(7) . . . 6_565 ? C13 C14 C10 C18' 49.2(7) 6_565 . . 6_565 ? C13 C14 C10 C18' -133.4(6) . . . 6_565 ? C13 C12 C1 C26 85.6(5) . . . . ? C11 C12 C1 C26 -99.8(5) . . . . ? O2 C21 C22 C23 179.4(3) . . . . ? C26 C21 C22 C23 1.2(5) . . . . ? O2 C21 C22 C2 0.3(5) . . . . ? C26 C21 C22 C2 -177.9(3) . . . . ? C21 C22 C23 C24 -0.2(5) . . . . ? C2 C22 C23 C24 178.9(3) . . . . ? C22 C23 C24 C25 -0.4(6) . . . . ? C22 C23 C24 C20 179.2(3) . . . . ? C23 C24 C25 C26 -0.1(6) . . . . ? C20 C24 C25 C26 -179.7(4) . . . . ? C24 C25 C26 C21 1.0(6) . . . . ? C24 C25 C26 C1 -176.3(4) . . . . ? C22 C21 C26 C25 -1.6(5) . . . . ? O2 C21 C26 C25 -179.8(3) . . . . ? C22 C21 C26 C1 175.6(3) . . . . ? O2 C21 C26 C1 -2.5(5) . . . . ? C12 C1 C26 C25 -97.6(4) . . . . ? C12 C1 C26 C21 85.2(5) . . . . ? C23 C24 C20 C27 3.0(6) . . . . ? C25 C24 C20 C27 -177.4(4) . . . . ? C23 C24 C20 C28 123.6(4) . . . . ? C25 C24 C20 C28 -56.9(5) . . . . ? C23 C24 C20 C29 -117.7(5) . . . . ? C25 C24 C20 C29 61.9(5) . . . . ? C21 C22 C2 C36 88.1(4) . . . . ? C23 C22 C2 C36 -91.0(4) . . . . ? O3 C31 C32 C33 177.4(3) . . . . ? C36 C31 C32 C33 -2.8(5) . . . . ? O3 C31 C32 C3 -2.2(5) . . . . ? C36 C31 C32 C3 177.6(3) . . . . ? C31 C32 C33 C34 0.2(5) . . . . ? C3 C32 C33 C34 179.7(3) . . . . ? C32 C33 C34 C35 1.8(5) . . . . ? C32 C33 C34 C30 -177.2(3) . . . . ? C33 C34 C35 C36 -1.2(5) . . . . ? C30 C34 C35 C36 177.7(3) . . . . ? O3 C31 C36 C35 -176.9(3) . . . . ? C32 C31 C36 C35 3.4(5) . . . . ? O3 C31 C36 C2 3.8(5) . . . . ? C32 C31 C36 C2 -176.0(3) . . . . ? C34 C35 C36 C31 -1.3(5) . . . . ? C34 C35 C36 C2 178.1(3) . . . . ? C22 C2 C36 C31 -92.6(4) . . . . ? C22 C2 C36 C35 88.1(4) . . . . ? C33 C34 C30 C39 -3.8(5) . . . . ? C35 C34 C30 C39 177.3(4) . . . . ? C33 C34 C30 C39' 179.0(5) . . . . ? C35 C34 C30 C39' 0.1(6) . . . . ? C33 C34 C30 C37 119.8(4) . . . . ? C35 C34 C30 C37 -59.1(5) . . . . ? C33 C34 C30 C38 -126.8(4) . . . . ? C35 C34 C30 C38 54.3(5) . . . . ? C33 C34 C30 C37' -52.8(5) . . . . ? C35 C34 C30 C37' 128.3(5) . . . . ? C33 C34 C30 C38' 58.0(5) . . . . ? C35 C34 C30 C38' -120.9(5) . . . . ? C33 C32 C3 C46 87.7(4) . . . . ? C31 C32 C3 C46 -92.7(4) . . . . ? O4 C41 C42 C43 -177.8(3) . . . . ? C46 C41 C42 C43 0.9(5) . . . . ? O4 C41 C42 C4 -4.2(5) . . . . ? C46 C41 C42 C4 174.4(3) . . . . ? C41 C42 C43 C44 -0.1(5) . . . . ? C4 C42 C43 C44 -173.9(3) . . . . ? C42 C43 C44 C45 -1.0(5) . . . . ? C42 C43 C44 C40 177.2(3) . . . . ? C43 C44 C45 C46 1.5(5) . . . . ? C40 C44 C45 C46 -176.7(3) . . . . ? O4 C41 C46 C45 178.3(3) . . . . ? C42 C41 C46 C45 -0.4(5) . . . . ? O4 C41 C46 C3 -0.4(5) . . . . ? C42 C41 C46 C3 -179.1(3) . . . . ? C44 C45 C46 C41 -0.9(5) . . . . ? C44 C45 C46 C3 177.8(3) . . . . ? C32 C3 C46 C41 83.6(4) . . . . ? C32 C3 C46 C45 -95.0(4) . . . . ? C45 C44 C40 C47 178.2(3) . . . . ? C43 C44 C40 C47 0.0(5) . . . . ? C45 C44 C40 C49 58.3(4) . . . . ? C43 C44 C40 C49 -119.9(3) . . . . ? C45 C44 C40 C48 -60.6(4) . . . . ? C43 C44 C40 C48 121.3(4) . . . . ? C43 C42 C4 C42 -99.6(4) . . . 6_565 ? C41 C42 C4 C42 87.0(5) . . . 6_565 ? B6A C1A C2A B7A -107.4(4) . . . . ? B5A C1A C2A B7A -67.4(6) . . . . ? B3A C1A C2A B7A 39.8(4) . . . . ? B4A C1A C2A B7A 0.8(6) . . . . ? B6A C1A C2A B11A -39.0(4) . . . . ? B5A C1A C2A B11A 1.0(6) . . . . ? B3A C1A C2A B11A 108.2(4) . . . . ? B4A C1A C2A B11A 69.2(5) . . . . ? B6A C1A C2A B3A -147.2(4) . . . . ? B5A C1A C2A B3A -107.2(5) . . . . ? B4A C1A C2A B3A -39.0(4) . . . . ? B5A C1A C2A B6A 40.0(4) . . . . ? B3A C1A C2A B6A 147.2(4) . . . . ? B4A C1A C2A B6A 108.2(5) . . . . ? B7A C2A B3A C1A -138.0(4) . . . . ? B11A C2A B3A C1A -100.5(4) . . . . ? B6A C2A B3A C1A -31.3(4) . . . . ? C1A C2A B3A B4A 35.9(4) . . . . ? B7A C2A B3A B4A -102.2(4) . . . . ? B11A C2A B3A B4A -64.7(5) . . . . ? B6A C2A B3A B4A 4.6(5) . . . . ? C1A C2A B3A B7A 138.0(4) . . . . ? B11A C2A B3A B7A 37.5(4) . . . . ? B6A C2A B3A B7A 106.7(4) . . . . ? C1A C2A B3A B8A 98.2(4) . . . . ? B7A C2A B3A B8A -39.8(4) . . . . ? B11A C2A B3A B8A -2.4(6) . . . . ? B6A C2A B3A B8A 66.9(5) . . . . ? B6A C1A B3A C2A 32.2(4) . . . . ? B5A C1A B3A C2A 103.1(5) . . . . ? B4A C1A B3A C2A 138.6(4) . . . . ? C2A C1A B3A B4A -138.6(4) . . . . ? B6A C1A B3A B4A -106.3(5) . . . . ? B5A C1A B3A B4A -35.5(5) . . . . ? C2A C1A B3A B7A -35.8(3) . . . . ? B6A C1A B3A B7A -3.6(5) . . . . ? B5A C1A B3A B7A 67.3(5) . . . . ? B4A C1A B3A B7A 102.7(4) . . . . ? C2A C1A B3A B8A -98.0(4) . . . . ? B6A C1A B3A B8A -65.8(5) . . . . ? B5A C1A B3A B8A 5.1(6) . . . . ? B4A C1A B3A B8A 40.5(4) . . . . ? C2A C1A B4A B9A -64.3(5) . . . . ? B6A C1A B4A B9A 4.3(6) . . . . ? B5A C1A B4A B9A 40.9(5) . . . . ? B3A C1A B4A B9A -102.9(5) . . . . ? C2A C1A B4A B3A 38.6(4) . . . . ? B6A C1A B4A B3A 107.2(5) . . . . ? B5A C1A B4A B3A 143.8(5) . . . . ? C2A C1A B4A B8A -1.9(6) . . . . ? B6A C1A B4A B8A 66.7(6) . . . . ? B5A C1A B4A B8A 103.2(5) . . . . ? B3A C1A B4A B8A -40.5(4) . . . . ? C2A C1A B4A B5A -105.2(5) . . . . ? B6A C1A B4A B5A -36.6(5) . . . . ? B3A C1A B4A B5A -143.8(5) . . . . ? C2A B3A B4A C1A -35.0(3) . . . . ? B7A B3A B4A C1A -95.7(4) . . . . ? B8A B3A B4A C1A -133.5(4) . . . . ? C2A B3A B4A B9A 61.2(5) . . . . ? C1A B3A B4A B9A 96.2(5) . . . . ? B7A B3A B4A B9A 0.5(6) . . . . ? B8A B3A B4A B9A -37.3(4) . . . . ? C2A B3A B4A B8A 98.5(4) . . . . ? C1A B3A B4A B8A 133.5(4) . . . . ? B7A B3A B4A B8A 37.8(4) . . . . ? C2A B3A B4A B5A -3.0(5) . . . . ? C1A B3A B4A B5A 32.0(4) . . . . ? B7A B3A B4A B5A -63.7(5) . . . . ? B8A B3A B4A B5A -101.5(5) . . . . ? C2A C1A B5A B10A 0.6(6) . . . . ? B6A C1A B5A B10A 40.3(4) . . . . ? B3A C1A B5A B10A -67.2(6) . . . . ? B4A C1A B5A B10A -102.5(5) . . . . ? C2A C1A B5A B4A 103.1(5) . . . . ? B6A C1A B5A B4A 142.8(4) . . . . ? B3A C1A B5A B4A 35.3(5) . . . . ? C2A C1A B5A B6A -39.7(4) . . . . ? B3A C1A B5A B6A -107.5(4) . . . . ? B4A C1A B5A B6A -142.8(4) . . . . ? C2A C1A B5A B9A 63.0(6) . . . . ? B6A C1A B5A B9A 102.7(5) . . . . ? B3A C1A B5A B9A -4.8(7) . . . . ? B4A C1A B5A B9A -40.1(5) . . . . ? B9A B4A B5A C1A -133.3(5) . . . . ? B3A B4A B5A C1A -32.1(4) . . . . ? B8A B4A B5A C1A -95.9(4) . . . . ? C1A B4A B5A B10A 96.0(5) . . . . ? B9A B4A B5A B10A -37.4(4) . . . . ? B3A B4A B5A B10A 63.8(5) . . . . ? B8A B4A B5A B10A 0.1(6) . . . . ? C1A B4A B5A B6A 32.8(4) . . . . ? B9A B4A B5A B6A -100.6(5) . . . . ? B3A B4A B5A B6A 0.6(6) . . . . ? B8A B4A B5A B6A -63.1(6) . . . . ? C1A B4A B5A B9A 133.3(5) . . . . ? B3A B4A B5A B9A 101.2(5) . . . . ? B8A B4A B5A B9A 37.4(4) . . . . ? B5A C1A B6A C2A -138.3(4) . . . . ? B3A C1A B6A C2A -31.9(4) . . . . ? B4A C1A B6A C2A -101.9(4) . . . . ? C2A C1A B6A B10A 98.2(4) . . . . ? B5A C1A B6A B10A -40.1(4) . . . . ? B3A C1A B6A B10A 66.3(5) . . . . ? B4A C1A B6A B10A -3.7(6) . . . . ? C2A C1A B6A B11A 35.9(4) . . . . ? B5A C1A B6A B11A -102.4(5) . . . . ? B3A C1A B6A B11A 4.0(5) . . . . ? B4A C1A B6A B11A -66.0(5) . . . . ? C2A C1A B6A B5A 138.3(4) . . . . ? B3A C1A B6A B5A 106.4(5) . . . . ? B4A C1A B6A B5A 36.4(5) . . . . ? B7A C2A B6A C1A 101.7(4) . . . . ? B11A C2A B6A C1A 138.1(4) . . . . ? B3A C2A B6A C1A 31.6(4) . . . . ? C1A C2A B6A B10A -97.4(5) . . . . ? B7A C2A B6A B10A 4.3(6) . . . . ? B11A C2A B6A B10A 40.7(4) . . . . ? B3A C2A B6A B10A -65.8(5) . . . . ? C1A C2A B6A B11A -138.1(4) . . . . ? B7A C2A B6A B11A -36.4(4) . . . . ? B3A C2A B6A B11A -106.5(4) . . . . ? C1A C2A B6A B5A -35.8(4) . . . . ? B7A C2A B6A B5A 66.0(5) . . . . ? B11A C2A B6A B5A 102.3(5) . . . . ? B3A C2A B6A B5A -4.2(5) . . . . ? B10A B5A B6A C1A -133.5(5) . . . . ? B4A B5A B6A C1A -33.0(4) . . . . ? B9A B5A B6A C1A -95.7(5) . . . . ? C1A B5A B6A C2A 35.0(4) . . . . ? B10A B5A B6A C2A -98.5(4) . . . . ? B4A B5A B6A C2A 2.0(6) . . . . ? B9A B5A B6A C2A -60.7(6) . . . . ? C1A B5A B6A B10A 133.5(5) . . . . ? B4A B5A B6A B10A 100.5(5) . . . . ? B9A B5A B6A B10A 37.8(5) . . . . ? C1A B5A B6A B11A 95.9(5) . . . . ? B10A B5A B6A B11A -37.6(4) . . . . ? B4A B5A B6A B11A 62.9(6) . . . . ? B9A B5A B6A B11A 0.2(6) . . . . ? C1A C2A B7A B3A -39.3(4) . . . . ? B11A C2A B7A B3A -141.9(4) . . . . ? B6A C2A B7A B3A -106.0(4) . . . . ? C1A C2A B7A B8A 0.7(5) . . . . ? B11A C2A B7A B8A -101.9(5) . . . . ? B3A C2A B7A B8A 40.0(4) . . . . ? B6A C2A B7A B8A -66.0(5) . . . . ? C1A C2A B7A B12A 62.4(5) . . . . ? B11A C2A B7A B12A -40.2(4) . . . . ? B3A C2A B7A B12A 101.7(4) . . . . ? B6A C2A B7A B12A -4.3(5) . . . . ? C1A C2A B7A B11A 102.6(4) . . . . ? B3A C2A B7A B11A 141.9(4) . . . . ? B6A C2A B7A B11A 35.9(4) . . . . ? C1A B3A B7A C2A 35.2(3) . . . . ? B4A B3A B7A C2A 96.6(4) . . . . ? B8A B3A B7A C2A 134.3(4) . . . . ? C2A B3A B7A B8A -134.3(4) . . . . ? C1A B3A B7A B8A -99.1(4) . . . . ? B4A B3A B7A B8A -37.8(4) . . . . ? C2A B3A B7A B12A -96.8(4) . . . . ? C1A B3A B7A B12A -61.5(5) . . . . ? B4A B3A B7A B12A -0.2(5) . . . . ? B8A B3A B7A B12A 37.6(4) . . . . ? C2A B3A B7A B11A -33.7(4) . . . . ? C1A B3A B7A B11A 1.6(5) . . . . ? B4A B3A B7A B11A 62.9(5) . . . . ? B8A B3A B7A B11A 100.7(5) . . . . ? C1A B4A B8A B12A -61.2(5) . . . . ? B9A B4A B8A B12A 37.4(4) . . . . ? B3A B4A B8A B12A -101.1(5) . . . . ? B5A B4A B8A B12A -0.3(5) . . . . ? C1A B4A B8A B9A -98.6(5) . . . . ? B3A B4A B8A B9A -138.5(5) . . . . ? B5A B4A B8A B9A -37.6(4) . . . . ? C1A B4A B8A B3A 39.8(4) . . . . ? B9A B4A B8A B3A 138.5(5) . . . . ? B5A B4A B8A B3A 100.8(4) . . . . ? C1A B4A B8A B7A 2.3(6) . . . . ? B9A B4A B8A B7A 100.9(5) . . . . ? B3A B4A B8A B7A -37.6(4) . . . . ? B5A B4A B8A B7A 63.3(5) . . . . ? C2A B3A B8A B12A 0.8(6) . . . . ? C1A B3A B8A B12A 59.7(5) . . . . ? B4A B3A B8A B12A 99.7(5) . . . . ? B7A B3A B8A B12A -38.1(4) . . . . ? C2A B3A B8A B9A -62.0(5) . . . . ? C1A B3A B8A B9A -3.1(5) . . . . ? B4A B3A B8A B9A 36.8(5) . . . . ? B7A B3A B8A B9A -100.9(5) . . . . ? C2A B3A B8A B4A -98.9(5) . . . . ? C1A B3A B8A B4A -39.9(4) . . . . ? B7A B3A B8A B4A -137.7(5) . . . . ? C2A B3A B8A B7A 38.9(4) . . . . ? C1A B3A B8A B7A 97.8(4) . . . . ? B4A B3A B8A B7A 137.7(5) . . . . ? C2A B7A B8A B12A 98.1(5) . . . . ? B3A B7A B8A B12A 137.5(4) . . . . ? B11A B7A B8A B12A 36.7(4) . . . . ? C2A B7A B8A B9A 60.9(5) . . . . ? B3A B7A B8A B9A 100.3(5) . . . . ? B12A B7A B8A B9A -37.1(4) . . . . ? B11A B7A B8A B9A -0.5(5) . . . . ? C2A B7A B8A B4A -1.9(6) . . . . ? B3A B7A B8A B4A 37.5(4) . . . . ? B12A B7A B8A B4A -99.9(5) . . . . ? B11A B7A B8A B4A -63.3(5) . . . . ? C2A B7A B8A B3A -39.4(4) . . . . ? B12A B7A B8A B3A -137.5(4) . . . . ? B11A B7A B8A B3A -100.8(4) . . . . ? C1A B4A B9A B12A 60.8(5) . . . . ? B3A B4A B9A B12A -0.6(6) . . . . ? B8A B4A B9A B12A -37.9(4) . . . . ? B5A B4A B9A B12A 100.5(5) . . . . ? C1A B4A B9A B8A 98.7(4) . . . . ? B3A B4A B9A B8A 37.3(4) . . . . ? B5A B4A B9A B8A 138.4(5) . . . . ? C1A B4A B9A B10A -3.0(6) . . . . ? B3A B4A B9A B10A -64.4(6) . . . . ? B8A B4A B9A B10A -101.7(5) . . . . ? B5A B4A B9A B10A 36.7(5) . . . . ? C1A B4A B9A B5A -39.7(4) . . . . ? B3A B4A B9A B5A -101.1(5) . . . . ? B8A B4A B9A B5A -138.4(5) . . . . ? B4A B8A B9A B12A 137.7(4) . . . . ? B3A B8A B9A B12A 100.7(4) . . . . ? B7A B8A B9A B12A 37.5(4) . . . . ? B12A B8A B9A B4A -137.7(4) . . . . ? B3A B8A B9A B4A -37.0(4) . . . . ? B7A B8A B9A B4A -100.1(4) . . . . ? B12A B8A B9A B10A -37.7(4) . . . . ? B4A B8A B9A B10A 100.0(5) . . . . ? B3A B8A B9A B10A 63.0(6) . . . . ? B7A B8A B9A B10A -0.1(6) . . . . ? B12A B8A B9A B5A -100.3(5) . . . . ? B4A B8A B9A B5A 37.4(5) . . . . ? B3A B8A B9A B5A 0.4(6) . . . . ? B7A B8A B9A B5A -62.8(6) . . . . ? C1A B5A B9A B12A -61.1(6) . . . . ? B10A B5A B9A B12A 37.3(5) . . . . ? B4A B5A B9A B12A -101.0(5) . . . . ? B6A B5A B9A B12A -0.3(7) . . . . ? C1A B5A B9A B4A 39.9(4) . . . . ? B10A B5A B9A B4A 138.3(5) . . . . ? B6A B5A B9A B4A 100.7(5) . . . . ? C1A B5A B9A B8A 2.5(7) . . . . ? B10A B5A B9A B8A 100.8(5) . . . . ? B4A B5A B9A B8A -37.5(4) . . . . ? B6A B5A B9A B8A 63.3(7) . . . . ? C1A B5A B9A B10A -98.4(5) . . . . ? B4A B5A B9A B10A -138.3(5) . . . . ? B6A B5A B9A B10A -37.6(5) . . . . ? C1A B5A B10A B6A -39.5(4) . . . . ? B4A B5A B10A B6A -101.0(5) . . . . ? B9A B5A B10A B6A -137.9(5) . . . . ? C1A B5A B10A B11A -1.9(6) . . . . ? B4A B5A B10A B11A -63.3(5) . . . . ? B6A B5A B10A B11A 37.6(4) . . . . ? B9A B5A B10A B11A -100.2(5) . . . . ? C1A B5A B10A B12A 61.6(6) . . . . ? B4A B5A B10A B12A 0.2(6) . . . . ? B6A B5A B10A B12A 101.1(5) . . . . ? B9A B5A B10A B12A -36.7(4) . . . . ? C1A B5A B10A B9A 98.3(5) . . . . ? B4A B5A B10A B9A 36.9(4) . . . . ? B6A B5A B10A B9A 137.9(5) . . . . ? C1A B6A B10A B5A 39.6(4) . . . . ? C2A B6A B10A B5A 98.3(5) . . . . ? B11A B6A B10A B5A 138.0(5) . . . . ? C1A B6A B10A B11A -98.4(4) . . . . ? C2A B6A B10A B11A -39.7(4) . . . . ? B5A B6A B10A B11A -138.0(5) . . . . ? C1A B6A B10A B12A -61.1(6) . . . . ? C2A B6A B10A B12A -2.5(6) . . . . ? B11A B6A B10A B12A 37.3(5) . . . . ? B5A B6A B10A B12A -100.7(6) . . . . ? C1A B6A B10A B9A 1.5(6) . . . . ? C2A B6A B10A B9A 60.2(6) . . . . ? B11A B6A B10A B9A 99.9(5) . . . . ? B5A B6A B10A B9A -38.1(5) . . . . ? B12A B9A B10A B5A -138.4(5) . . . . ? B4A B9A B10A B5A -37.2(5) . . . . ? B8A B9A B10A B5A -101.0(5) . . . . ? B12A B9A B10A B6A -100.3(5) . . . . ? B4A B9A B10A B6A 1.0(7) . . . . ? B8A B9A B10A B6A -62.8(6) . . . . ? B5A B9A B10A B6A 38.1(5) . . . . ? B12A B9A B10A B11A -36.8(4) . . . . ? B4A B9A B10A B11A 64.5(6) . . . . ? B8A B9A B10A B11A 0.7(6) . . . . ? B5A B9A B10A B11A 101.6(5) . . . . ? B4A B9A B10A B12A 101.2(5) . . . . ? B8A B9A B10A B12A 37.5(4) . . . . ? B5A B9A B10A B12A 138.4(5) . . . . ? C1A C2A B11A B6A 38.4(4) . . . . ? B7A C2A B11A B6A 143.0(4) . . . . ? B3A C2A B11A B6A 105.7(4) . . . . ? C1A C2A B11A B10A -2.1(5) . . . . ? B7A C2A B11A B10A 102.5(4) . . . . ? B3A C2A B11A B10A 65.2(5) . . . . ? B6A C2A B11A B10A -40.5(4) . . . . ? C1A C2A B11A B12A -64.4(5) . . . . ? B7A C2A B11A B12A 40.2(4) . . . . ? B3A C2A B11A B12A 2.9(6) . . . . ? B6A C2A B11A B12A -102.8(5) . . . . ? C1A C2A B11A B7A -104.6(4) . . . . ? B3A C2A B11A B7A -37.3(4) . . . . ? B6A C2A B11A B7A -143.0(4) . . . . ? C1A B6A B11A C2A -35.1(3) . . . . ? B10A B6A B11A C2A -133.3(4) . . . . ? B5A B6A B11A C2A -96.1(5) . . . . ? C1A B6A B11A B10A 98.2(4) . . . . ? C2A B6A B11A B10A 133.3(4) . . . . ? B5A B6A B11A B10A 37.3(5) . . . . ? C1A B6A B11A B12A 60.9(5) . . . . ? C2A B6A B11A B12A 96.0(4) . . . . ? B10A B6A B11A B12A -37.3(4) . . . . ? B5A B6A B11A B12A -0.1(6) . . . . ? C1A B6A B11A B7A -2.7(5) . . . . ? C2A B6A B11A B7A 32.5(4) . . . . ? B10A B6A B11A B7A -100.9(5) . . . . ? B5A B6A B11A B7A -63.6(6) . . . . ? B5A B10A B11A C2A 2.5(6) . . . . ? B6A B10A B11A C2A 40.4(4) . . . . ? B12A B10A B11A C2A -98.0(4) . . . . ? B9A B10A B11A C2A -61.6(5) . . . . ? B5A B10A B11A B6A -37.9(4) . . . . ? B12A B10A B11A B6A -138.4(5) . . . . ? B9A B10A B11A B6A -102.0(5) . . . . ? B5A B10A B11A B12A 100.4(5) . . . . ? B6A B10A B11A B12A 138.4(5) . . . . ? B9A B10A B11A B12A 36.4(4) . . . . ? B5A B10A B11A B7A 63.0(5) . . . . ? B6A B10A B11A B7A 101.0(4) . . . . ? B12A B10A B11A B7A -37.4(4) . . . . ? B9A B10A B11A B7A -1.0(6) . . . . ? B3A B7A B11A C2A 33.8(4) . . . . ? B8A B7A B11A C2A 97.2(4) . . . . ? B12A B7A B11A C2A 133.7(4) . . . . ? C2A B7A B11A B6A -33.1(4) . . . . ? B3A B7A B11A B6A 0.7(6) . . . . ? B8A B7A B11A B6A 64.1(5) . . . . ? B12A B7A B11A B6A 100.7(5) . . . . ? C2A B7A B11A B10A -96.3(4) . . . . ? B3A B7A B11A B10A -62.5(5) . . . . ? B8A B7A B11A B10A 0.9(5) . . . . ? B12A B7A B11A B10A 37.4(4) . . . . ? C2A B7A B11A B12A -133.7(4) . . . . ? B3A B7A B11A B12A -100.0(5) . . . . ? B8A B7A B11A B12A -36.5(4) . . . . ? B4A B9A B12A B8A 38.0(4) . . . . ? B10A B9A B12A B8A 138.2(4) . . . . ? B5A B9A B12A B8A 101.5(5) . . . . ? B4A B9A B12A B11A -63.3(6) . . . . ? B8A B9A B12A B11A -101.3(5) . . . . ? B10A B9A B12A B11A 36.9(4) . . . . ? B5A B9A B12A B11A 0.2(6) . . . . ? B4A B9A B12A B10A -100.2(5) . . . . ? B8A B9A B12A B10A -138.2(4) . . . . ? B5A B9A B12A B10A -36.7(4) . . . . ? B4A B9A B12A B7A 0.5(6) . . . . ? B8A B9A B12A B7A -37.5(4) . . . . ? B10A B9A B12A B7A 100.7(4) . . . . ? B5A B9A B12A B7A 64.0(6) . . . . ? B4A B8A B12A B9A -37.4(4) . . . . ? B3A B8A B12A B9A -100.4(5) . . . . ? B7A B8A B12A B9A -138.2(4) . . . . ? B9A B8A B12A B11A 101.2(5) . . . . ? B4A B8A B12A B11A 63.9(6) . . . . ? B3A B8A B12A B11A 0.9(6) . . . . ? B7A B8A B12A B11A -37.0(4) . . . . ? B9A B8A B12A B10A 37.7(4) . . . . ? B4A B8A B12A B10A 0.4(6) . . . . ? B3A B8A B12A B10A -62.6(6) . . . . ? B7A B8A B12A B10A -100.4(5) . . . . ? B9A B8A B12A B7A 138.2(4) . . . . ? B4A B8A B12A B7A 100.8(4) . . . . ? B3A B8A B12A B7A 37.8(4) . . . . ? C2A B11A B12A B9A 61.9(6) . . . . ? B6A B11A B12A B9A -0.1(6) . . . . ? B10A B11A B12A B9A -37.2(5) . . . . ? B7A B11A B12A B9A 101.1(5) . . . . ? C2A B11A B12A B8A -2.2(6) . . . . ? B6A B11A B12A B8A -64.2(6) . . . . ? B10A B11A B12A B8A -101.3(5) . . . . ? B7A B11A B12A B8A 37.0(4) . . . . ? C2A B11A B12A B10A 99.1(5) . . . . ? B6A B11A B12A B10A 37.1(5) . . . . ? B7A B11A B12A B10A 138.3(5) . . . . ? C2A B11A B12A B7A -39.1(4) . . . . ? B6A B11A B12A B7A -101.2(5) . . . . ? B10A B11A B12A B7A -138.3(5) . . . . ? B5A B10A B12A B9A 37.4(4) . . . . ? B6A B10A B12A B9A 101.5(6) . . . . ? B11A B10A B12A B9A 138.8(4) . . . . ? B5A B10A B12A B8A -0.4(6) . . . . ? B6A B10A B12A B8A 63.8(6) . . . . ? B11A B10A B12A B8A 101.0(5) . . . . ? B9A B10A B12A B8A -37.7(4) . . . . ? B5A B10A B12A B11A -101.4(4) . . . . ? B6A B10A B12A B11A -37.3(4) . . . . ? B9A B10A B12A B11A -138.8(4) . . . . ? B5A B10A B12A B7A -64.0(6) . . . . ? B6A B10A B12A B7A 0.1(7) . . . . ? B11A B10A B12A B7A 37.3(4) . . . . ? B9A B10A B12A B7A -101.4(5) . . . . ? C2A B7A B12A B9A -61.6(5) . . . . ? B3A B7A B12A B9A -0.2(5) . . . . ? B8A B7A B12A B9A 37.7(4) . . . . ? B11A B7A B12A B9A -101.2(5) . . . . ? C2A B7A B12A B8A -99.3(4) . . . . ? B3A B7A B12A B8A -37.8(4) . . . . ? B11A B7A B12A B8A -138.9(5) . . . . ? C2A B7A B12A B11A 39.6(4) . . . . ? B3A B7A B12A B11A 101.1(4) . . . . ? B8A B7A B12A B11A 138.9(5) . . . . ? C2A B7A B12A B10A 2.4(6) . . . . ? B3A B7A B12A B10A 63.8(6) . . . . ? B8A B7A B12A B10A 101.7(5) . . . . ? B11A B7A B12A B10A -37.2(4) . . . . ? B5B C1B C2B B7B -68.3(4) . . . . ? B6B C1B C2B B7B -108.4(4) . . . . ? B4B C1B C2B B7B -0.6(5) . . . . ? B3B C1B C2B B7B 38.8(4) . . . . ? B5B C1B C2B B11B 0.3(5) . . . . ? B6B C1B C2B B11B -39.9(4) . . . . ? B4B C1B C2B B11B 68.0(5) . . . . ? B3B C1B C2B B11B 107.4(5) . . . . ? B5B C1B C2B B6B 40.1(3) . . . . ? B4B C1B C2B B6B 107.9(4) . . . . ? B3B C1B C2B B6B 147.3(4) . . . . ? B5B C1B C2B B3B -107.1(3) . . . . ? B6B C1B C2B B3B -147.3(4) . . . . ? B4B C1B C2B B3B -39.4(3) . . . . ? B7B C2B B3B C1B -139.1(4) . . . . ? B11B C2B B3B C1B -102.5(4) . . . . ? B6B C2B B3B C1B -31.6(3) . . . . ? C1B C2B B3B B8B 98.5(3) . . . . ? B7B C2B B3B B8B -40.6(3) . . . . ? B11B C2B B3B B8B -4.0(5) . . . . ? B6B C2B B3B B8B 66.9(5) . . . . ? C1B C2B B3B B7B 139.1(4) . . . . ? B11B C2B B3B B7B 36.6(4) . . . . ? B6B C2B B3B B7B 107.5(4) . . . . ? C1B C2B B3B B4B 36.0(3) . . . . ? B7B C2B B3B B4B -103.1(4) . . . . ? B11B C2B B3B B4B -66.5(5) . . . . ? B6B C2B B3B B4B 4.4(5) . . . . ? B5B C1B B3B C2B 102.3(4) . . . . ? B6B C1B B3B C2B 31.7(3) . . . . ? B4B C1B B3B C2B 137.9(3) . . . . ? C2B C1B B3B B8B -97.4(4) . . . . ? B5B C1B B3B B8B 4.9(5) . . . . ? B6B C1B B3B B8B -65.6(4) . . . . ? B4B C1B B3B B8B 40.5(3) . . . . ? C2B C1B B3B B7B -34.8(3) . . . . ? B5B C1B B3B B7B 67.5(4) . . . . ? B6B C1B B3B B7B -3.0(5) . . . . ? B4B C1B B3B B7B 103.1(4) . . . . ? C2B C1B B3B B4B -137.9(3) . . . . ? B5B C1B B3B B4B -35.6(3) . . . . ? B6B C1B B3B B4B -106.1(4) . . . . ? C2B C1B B4B B5B -104.2(4) . . . . ? B6B C1B B4B B5B -36.8(4) . . . . ? B3B C1B B4B B5B -143.4(3) . . . . ? C2B C1B B4B B3B 39.2(3) . . . . ? B5B C1B B4B B3B 143.4(3) . . . . ? B6B C1B B4B B3B 106.6(4) . . . . ? C2B C1B B4B B9B -64.2(4) . . . . ? B5B C1B B4B B9B 40.0(3) . . . . ? B6B C1B B4B B9B 3.2(5) . . . . ? B3B C1B B4B B9B -103.4(4) . . . . ? C2B C1B B4B B8B -0.9(4) . . . . ? B5B C1B B4B B8B 103.3(4) . . . . ? B6B C1B B4B B8B 66.5(4) . . . . ? B3B C1B B4B B8B -40.1(3) . . . . ? C2B B3B B4B C1B -35.1(3) . . . . ? B8B B3B B4B C1B -133.8(4) . . . . ? B7B B3B B4B C1B -95.2(4) . . . . ? C2B B3B B4B B5B -2.6(4) . . . . ? C1B B3B B4B B5B 32.4(3) . . . . ? B8B B3B B4B B5B -101.4(4) . . . . ? B7B B3B B4B B5B -62.7(5) . . . . ? C2B B3B B4B B9B 61.1(4) . . . . ? C1B B3B B4B B9B 96.1(4) . . . . ? B8B B3B B4B B9B -37.7(4) . . . . ? B7B B3B B4B B9B 0.9(5) . . . . ? C2B B3B B4B B8B 98.7(4) . . . . ? C1B B3B B4B B8B 133.8(4) . . . . ? B7B B3B B4B B8B 38.6(4) . . . . ? C2B C1B B5B B4B 103.0(4) . . . . ? B6B C1B B5B B4B 142.5(4) . . . . ? B3B C1B B5B B4B 35.4(3) . . . . ? C2B C1B B5B B9B 62.8(4) . . . . ? B6B C1B B5B B9B 102.2(4) . . . . ? B4B C1B B5B B9B -40.3(3) . . . . ? B3B C1B B5B B9B -4.8(5) . . . . ? C2B C1B B5B B6B -39.5(4) . . . . ? B4B C1B B5B B6B -142.5(4) . . . . ? B3B C1B B5B B6B -107.1(4) . . . . ? C2B C1B B5B B10B 0.4(5) . . . . ? B6B C1B B5B B10B 39.9(4) . . . . ? B4B C1B B5B B10B -102.6(4) . . . . ? B3B C1B B5B B10B -67.1(4) . . . . ? B3B B4B B5B C1B -32.9(3) . . . . ? B9B B4B B5B C1B -134.0(4) . . . . ? B8B B4B B5B C1B -96.2(4) . . . . ? C1B B4B B5B B9B 134.0(4) . . . . ? B3B B4B B5B B9B 101.1(4) . . . . ? B8B B4B B5B B9B 37.8(3) . . . . ? C1B B4B B5B B6B 33.1(3) . . . . ? B3B B4B B5B B6B 0.3(5) . . . . ? B9B B4B B5B B6B -100.9(4) . . . . ? B8B B4B B5B B6B -63.1(5) . . . . ? C1B B4B B5B B10B 96.4(4) . . . . ? B3B B4B B5B B10B 63.5(4) . . . . ? B9B B4B B5B B10B -37.6(4) . . . . ? B8B B4B B5B B10B 0.2(5) . . . . ? B5B C1B B6B C2B -137.8(4) . . . . ? B4B C1B B6B C2B -101.2(4) . . . . ? B3B C1B B6B C2B -31.7(3) . . . . ? C2B C1B B6B B10B 97.7(4) . . . . ? B5B C1B B6B B10B -40.1(4) . . . . ? B4B C1B B6B B10B -3.5(5) . . . . ? B3B C1B B6B B10B 66.0(5) . . . . ? C2B C1B B6B B5B 137.8(4) . . . . ? B4B C1B B6B B5B 36.6(4) . . . . ? B3B C1B B6B B5B 106.1(4) . . . . ? C2B C1B B6B B11B 35.5(3) . . . . ? B5B C1B B6B B11B -102.3(4) . . . . ? B4B C1B B6B B11B -65.7(4) . . . . ? B3B C1B B6B B11B 3.7(5) . . . . ? B7B C2B B6B C1B 102.1(4) . . . . ? B11B C2B B6B C1B 138.3(4) . . . . ? B3B C2B B6B C1B 31.9(3) . . . . ? C1B C2B B6B B10B -98.4(4) . . . . ? B7B C2B B6B B10B 3.7(5) . . . . ? B11B C2B B6B B10B 39.9(4) . . . . ? B3B C2B B6B B10B -66.5(5) . . . . ? C1B C2B B6B B5B -36.1(3) . . . . ? B7B C2B B6B B5B 66.0(5) . . . . ? B11B C2B B6B B5B 102.2(4) . . . . ? B3B C2B B6B B5B -4.2(5) . . . . ? C1B C2B B6B B11B -138.3(4) . . . . ? B7B C2B B6B B11B -36.2(4) . . . . ? B3B C2B B6B B11B -106.4(4) . . . . ? B4B B5B B6B C1B -33.3(3) . . . . ? B9B B5B B6B C1B -97.0(4) . . . . ? B10B B5B B6B C1B -134.1(4) . . . . ? C1B B5B B6B C2B 35.5(3) . . . . ? B4B B5B B6B C2B 2.2(5) . . . . ? B9B B5B B6B C2B -61.5(4) . . . . ? B10B B5B B6B C2B -98.5(4) . . . . ? C1B B5B B6B B10B 134.1(4) . . . . ? B4B B5B B6B B10B 100.7(4) . . . . ? B9B B5B B6B B10B 37.0(4) . . . . ? C1B B5B B6B B11B 95.8(4) . . . . ? B4B B5B B6B B11B 62.4(5) . . . . ? B9B B5B B6B B11B -1.3(5) . . . . ? B10B B5B B6B B11B -38.3(4) . . . . ? C1B C2B B7B B11B 104.0(4) . . . . ? B6B C2B B7B B11B 36.3(4) . . . . ? B3B C2B B7B B11B 142.6(4) . . . . ? C1B C2B B7B B3B -38.6(3) . . . . ? B11B C2B B7B B3B -142.6(4) . . . . ? B6B C2B B7B B3B -106.3(4) . . . . ? C1B C2B B7B B8B 1.8(5) . . . . ? B11B C2B B7B B8B -102.2(4) . . . . ? B6B C2B B7B B8B -65.9(5) . . . . ? B3B C2B B7B B8B 40.4(3) . . . . ? C1B C2B B7B B12B 64.0(5) . . . . ? B11B C2B B7B B12B -40.0(4) . . . . ? B6B C2B B7B B12B -3.7(6) . . . . ? B3B C2B B7B B12B 102.6(4) . . . . ? C1B B3B B7B C2B 34.1(3) . . . . ? B8B B3B B7B C2B 133.5(4) . . . . ? B4B B3B B7B C2B 94.9(4) . . . . ? C2B B3B B7B B11B -33.2(4) . . . . ? C1B B3B B7B B11B 1.0(5) . . . . ? B8B B3B B7B B11B 100.3(4) . . . . ? B4B B3B B7B B11B 61.7(5) . . . . ? C2B B3B B7B B8B -133.5(4) . . . . ? C1B B3B B7B B8B -99.4(4) . . . . ? B4B B3B B7B B8B -38.6(4) . . . . ? C2B B3B B7B B12B -96.0(5) . . . . ? C1B B3B B7B B12B -61.8(5) . . . . ? B8B B3B B7B B12B 37.5(4) . . . . ? B4B B3B B7B B12B -1.1(6) . . . . ? C2B B3B B8B B7B 39.3(4) . . . . ? C1B B3B B8B B7B 97.6(4) . . . . ? B4B B3B B8B B7B 137.0(4) . . . . ? C2B B3B B8B B4B -97.8(3) . . . . ? C1B B3B B8B B4B -39.4(3) . . . . ? B7B B3B B8B B4B -137.0(4) . . . . ? C2B B3B B8B B12B 1.4(5) . . . . ? C1B B3B B8B B12B 59.7(4) . . . . ? B7B B3B B8B B12B -37.9(4) . . . . ? B4B B3B B8B B12B 99.1(4) . . . . ? C2B B3B B8B B9B -61.1(4) . . . . ? C1B B3B B8B B9B -2.8(5) . . . . ? B7B B3B B8B B9B -100.4(5) . . . . ? B4B B3B B8B B9B 36.6(4) . . . . ? C2B B7B B8B B3B -40.4(3) . . . . ? B11B B7B B8B B3B -101.7(4) . . . . ? B12B B7B B8B B3B -137.9(4) . . . . ? C2B B7B B8B B4B -2.3(5) . . . . ? B11B B7B B8B B4B -63.5(5) . . . . ? B3B B7B B8B B4B 38.1(3) . . . . ? B12B B7B B8B B4B -99.8(4) . . . . ? C2B B7B B8B B12B 97.5(4) . . . . ? B11B B7B B8B B12B 36.2(4) . . . . ? B3B B7B B8B B12B 137.9(4) . . . . ? C2B B7B B8B B9B 60.1(5) . . . . ? B11B B7B B8B B9B -1.2(5) . . . . ? B3B B7B B8B B9B 100.5(4) . . . . ? B12B B7B B8B B9B -37.4(4) . . . . ? C1B B4B B8B B3B 40.1(3) . . . . ? B5B B4B B8B B3B 101.2(4) . . . . ? B9B B4B B8B B3B 138.6(4) . . . . ? C1B B4B B8B B7B 2.0(5) . . . . ? B5B B4B B8B B7B 63.1(4) . . . . ? B3B B4B B8B B7B -38.1(4) . . . . ? B9B B4B B8B B7B 100.5(4) . . . . ? C1B B4B B8B B12B -61.6(4) . . . . ? B5B B4B B8B B12B -0.5(5) . . . . ? B3B B4B B8B B12B -101.7(4) . . . . ? B9B B4B B8B B12B 36.9(4) . . . . ? C1B B4B B8B B9B -98.5(4) . . . . ? B5B B4B B8B B9B -37.4(3) . . . . ? B3B B4B B8B B9B -138.6(4) . . . . ? C1B B5B B9B B4B 39.7(3) . . . . ? B6B B5B B9B B4B 101.0(4) . . . . ? B10B B5B B9B B4B 137.9(4) . . . . ? C1B B5B B9B B10B -98.3(4) . . . . ? B4B B5B B9B B10B -137.9(4) . . . . ? B6B B5B B9B B10B -37.0(4) . . . . ? C1B B5B B9B B12B -60.7(5) . . . . ? B4B B5B B9B B12B -100.4(4) . . . . ? B6B B5B B9B B12B 0.6(5) . . . . ? B10B B5B B9B B12B 37.6(4) . . . . ? C1B B5B B9B B8B 2.7(5) . . . . ? B4B B5B B9B B8B -37.0(4) . . . . ? B6B B5B B9B B8B 64.0(5) . . . . ? B10B B5B B9B B8B 101.0(4) . . . . ? C1B B4B B9B B5B -39.2(3) . . . . ? B3B B4B B9B B5B -101.4(4) . . . . ? B8B B4B B9B B5B -138.5(4) . . . . ? C1B B4B B9B B10B -1.5(5) . . . . ? B5B B4B B9B B10B 37.7(4) . . . . ? B3B B4B B9B B10B -63.7(5) . . . . ? B8B B4B B9B B10B -100.7(5) . . . . ? C1B B4B B9B B12B 61.8(4) . . . . ? B5B B4B B9B B12B 101.0(4) . . . . ? B3B B4B B9B B12B -0.4(5) . . . . ? B8B B4B B9B B12B -37.5(4) . . . . ? C1B B4B B9B B8B 99.2(4) . . . . ? B5B B4B B9B B8B 138.5(4) . . . . ? B3B B4B B9B B8B 37.0(4) . . . . ? B3B B8B B9B B5B 0.1(5) . . . . ? B7B B8B B9B B5B -63.0(5) . . . . ? B4B B8B B9B B5B 37.0(4) . . . . ? B12B B8B B9B B5B -101.0(4) . . . . ? B3B B8B B9B B4B -36.9(3) . . . . ? B7B B8B B9B B4B -100.0(4) . . . . ? B12B B8B B9B B4B -138.0(4) . . . . ? B3B B8B B9B B10B 63.8(5) . . . . ? B7B B8B B9B B10B 0.8(5) . . . . ? B4B B8B B9B B10B 100.8(4) . . . . ? B12B B8B B9B B10B -37.2(4) . . . . ? B3B B8B B9B B12B 101.1(5) . . . . ? B7B B8B B9B B12B 38.0(4) . . . . ? B4B B8B B9B B12B 138.0(4) . . . . ? C1B B6B B10B B12B -61.2(5) . . . . ? C2B B6B B10B B12B -2.1(5) . . . . ? B5B B6B B10B B12B -100.3(4) . . . . ? B11B B6B B10B B12B 36.7(4) . . . . ? C1B B6B B10B B9B 2.3(6) . . . . ? C2B B6B B10B B9B 61.4(5) . . . . ? B5B B6B B10B B9B -36.8(4) . . . . ? B11B B6B B10B B9B 100.2(5) . . . . ? C1B B6B B10B B5B 39.2(3) . . . . ? C2B B6B B10B B5B 98.3(4) . . . . ? B11B B6B B10B B5B 137.0(4) . . . . ? C1B B6B B10B B11B -97.9(4) . . . . ? C2B B6B B10B B11B -38.8(4) . . . . ? B5B B6B B10B B11B -137.0(4) . . . . ? B5B B9B B10B B12B 137.9(4) . . . . ? B4B B9B B10B B12B 100.4(4) . . . . ? B8B B9B B10B B12B 37.2(4) . . . . ? B5B B9B B10B B6B 37.0(4) . . . . ? B4B B9B B10B B6B -0.5(6) . . . . ? B12B B9B B10B B6B -100.9(5) . . . . ? B8B B9B B10B B6B -63.7(5) . . . . ? B4B B9B B10B B5B -37.5(3) . . . . ? B12B B9B B10B B5B -137.9(4) . . . . ? B8B B9B B10B B5B -100.7(4) . . . . ? B5B B9B B10B B11B 100.5(4) . . . . ? B4B B9B B10B B11B 63.0(5) . . . . ? B12B B9B B10B B11B -37.4(4) . . . . ? B8B B9B B10B B11B -0.1(5) . . . . ? C1B B5B B10B B12B 61.8(5) . . . . ? B4B B5B B10B B12B 0.1(5) . . . . ? B9B B5B B10B B12B -37.5(4) . . . . ? B6B B5B B10B B12B 101.1(4) . . . . ? C1B B5B B10B B6B -39.3(3) . . . . ? B4B B5B B10B B6B -100.9(4) . . . . ? B9B B5B B10B B6B -138.6(4) . . . . ? C1B B5B B10B B9B 99.3(4) . . . . ? B4B B5B B10B B9B 37.7(3) . . . . ? B6B B5B B10B B9B 138.6(4) . . . . ? C1B B5B B10B B11B -1.0(5) . . . . ? B4B B5B B10B B11B -62.6(5) . . . . ? B9B B5B B10B B11B -100.3(5) . . . . ? B6B B5B B10B B11B 38.3(4) . . . . ? C1B C2B B11B B12B -63.2(6) . . . . ? B7B C2B B11B B12B 41.3(4) . . . . ? B6B C2B B11B B12B -102.1(5) . . . . ? B3B C2B B11B B12B 5.0(6) . . . . ? C1B C2B B11B B7B -104.5(4) . . . . ? B6B C2B B11B B7B -143.5(4) . . . . ? B3B C2B B11B B7B -36.4(4) . . . . ? C1B C2B B11B B10B -0.9(6) . . . . ? B7B C2B B11B B10B 103.7(5) . . . . ? B6B C2B B11B B10B -39.8(4) . . . . ? B3B C2B B11B B10B 67.3(6) . . . . ? C1B C2B B11B B6B 38.9(4) . . . . ? B7B C2B B11B B6B 143.5(4) . . . . ? B3B C2B B11B B6B 107.1(4) . . . . ? B3B B7B B11B C2B 33.6(4) . . . . ? B8B B7B B11B C2B 96.9(4) . . . . ? B12B B7B B11B C2B 133.4(4) . . . . ? C2B B7B B11B B12B -133.4(4) . . . . ? B3B B7B B11B B12B -99.8(5) . . . . ? B8B B7B B11B B12B -36.5(4) . . . . ? C2B B7B B11B B10B -95.8(4) . . . . ? B3B B7B B11B B10B -62.2(6) . . . . ? B8B B7B B11B B10B 1.1(6) . . . . ? B12B B7B B11B B10B 37.6(4) . . . . ? C2B B7B B11B B6B -32.4(4) . . . . ? B3B B7B B11B B6B 1.2(6) . . . . ? B8B B7B B11B B6B 64.5(5) . . . . ? B12B B7B B11B B6B 101.0(4) . . . . ? B12B B10B B11B C2B -99.4(5) . . . . ? B6B B10B B11B C2B 39.4(4) . . . . ? B9B B10B B11B C2B -61.7(6) . . . . ? B5B B10B B11B C2B 1.1(6) . . . . ? B6B B10B B11B B12B 138.7(4) . . . . ? B9B B10B B11B B12B 37.6(4) . . . . ? B5B B10B B11B B12B 100.5(4) . . . . ? B12B B10B B11B B7B -38.2(4) . . . . ? B6B B10B B11B B7B 100.5(4) . . . . ? B9B B10B B11B B7B -0.6(6) . . . . ? B5B B10B B11B B7B 62.3(5) . . . . ? B12B B10B B11B B6B -138.7(4) . . . . ? B9B B10B B11B B6B -101.1(4) . . . . ? B5B B10B B11B B6B -38.2(4) . . . . ? C1B B6B B11B C2B -35.1(3) . . . . ? B10B B6B B11B C2B -134.2(4) . . . . ? B5B B6B B11B C2B -95.8(4) . . . . ? C1B B6B B11B B12B 62.1(5) . . . . ? C2B B6B B11B B12B 97.2(5) . . . . ? B10B B6B B11B B12B -36.9(4) . . . . ? B5B B6B B11B B12B 1.4(5) . . . . ? C1B B6B B11B B7B -2.9(5) . . . . ? C2B B6B B11B B7B 32.3(4) . . . . ? B10B B6B B11B B7B -101.9(5) . . . . ? B5B B6B B11B B7B -63.5(5) . . . . ? C1B B6B B11B B10B 99.0(4) . . . . ? C2B B6B B11B B10B 134.2(4) . . . . ? B5B B6B B11B B10B 38.3(4) . . . . ? C2B B11B B12B B10B 98.3(5) . . . . ? B7B B11B B12B B10B 138.2(4) . . . . ? B6B B11B B12B B10B 36.8(4) . . . . ? C2B B11B B12B B9B 60.5(6) . . . . ? B7B B11B B12B B9B 100.4(4) . . . . ? B10B B11B B12B B9B -37.8(4) . . . . ? B6B B11B B12B B9B -1.0(6) . . . . ? C2B B11B B12B B8B -3.7(6) . . . . ? B7B B11B B12B B8B 36.1(4) . . . . ? B10B B11B B12B B8B -102.1(4) . . . . ? B6B B11B B12B B8B -65.3(5) . . . . ? C2B B11B B12B B7B -39.9(4) . . . . ? B10B B11B B12B B7B -138.2(4) . . . . ? B6B B11B B12B B7B -101.4(4) . . . . ? B6B B10B B12B B11B -37.0(4) . . . . ? B9B B10B B12B B11B -137.8(4) . . . . ? B5B B10B B12B B11B -100.4(4) . . . . ? B6B B10B B12B B9B 100.7(4) . . . . ? B5B B10B B12B B9B 37.4(3) . . . . ? B11B B10B B12B B9B 137.8(4) . . . . ? B6B B10B B12B B8B 62.9(5) . . . . ? B9B B10B B12B B8B -37.8(4) . . . . ? B5B B10B B12B B8B -0.4(5) . . . . ? B11B B10B B12B B8B 99.9(4) . . . . ? B6B B10B B12B B7B 0.0(6) . . . . ? B9B B10B B12B B7B -100.7(4) . . . . ? B5B B10B B12B B7B -63.4(5) . . . . ? B11B B10B B12B B7B 37.0(4) . . . . ? B5B B9B B12B B11B 0.3(5) . . . . ? B4B B9B B12B B11B -63.0(5) . . . . ? B10B B9B B12B B11B 38.0(4) . . . . ? B8B B9B B12B B11B -100.3(4) . . . . ? B5B B9B B12B B10B -37.8(4) . . . . ? B4B B9B B12B B10B -101.0(4) . . . . ? B8B B9B B12B B10B -138.3(4) . . . . ? B5B B9B B12B B8B 100.6(4) . . . . ? B4B B9B B12B B8B 37.3(4) . . . . ? B10B B9B B12B B8B 138.3(4) . . . . ? B5B B9B B12B B7B 63.0(5) . . . . ? B4B B9B B12B B7B -0.2(6) . . . . ? B10B B9B B12B B7B 100.8(5) . . . . ? B8B B9B B12B B7B -37.6(4) . . . . ? B3B B8B B12B B11B 1.5(6) . . . . ? B7B B8B B12B B11B -36.1(4) . . . . ? B4B B8B B12B B11B 64.6(5) . . . . ? B9B B8B B12B B11B 101.5(5) . . . . ? B3B B8B B12B B10B -62.6(5) . . . . ? B7B B8B B12B B10B -100.1(5) . . . . ? B4B B8B B12B B10B 0.6(5) . . . . ? B9B B8B B12B B10B 37.5(4) . . . . ? B3B B8B B12B B9B -100.0(4) . . . . ? B7B B8B B12B B9B -137.6(4) . . . . ? B4B B8B B12B B9B -36.9(4) . . . . ? B3B B8B B12B B7B 37.6(4) . . . . ? B4B B8B B12B B7B 100.7(4) . . . . ? B9B B8B B12B B7B 137.6(4) . . . . ? C2B B7B B12B B11B 39.6(4) . . . . ? B3B B7B B12B B11B 101.8(5) . . . . ? B8B B7B B12B B11B 139.2(4) . . . . ? C2B B7B B12B B10B 2.1(6) . . . . ? B11B B7B B12B B10B -37.6(4) . . . . ? B3B B7B B12B B10B 64.3(6) . . . . ? B8B B7B B12B B10B 101.6(4) . . . . ? C2B B7B B12B B9B -61.4(6) . . . . ? B11B B7B B12B B9B -101.0(5) . . . . ? B3B B7B B12B B9B 0.8(6) . . . . ? B8B B7B B12B B9B 38.2(4) . . . . ? C2B B7B B12B B8B -99.6(4) . . . . ? B11B B7B B12B B8B -139.2(4) . . . . ? B3B B7B B12B B8B -37.4(4) . . . . ? B3C C1C C2C B3C -140.9(9) 6_565 . . . ? B4C C1C C2C B3C -35.9(6) . . . . ? B4C C1C C2C B3C -105.0(7) 6_565 . . . ? B3C C1C C2C B3C 140.9(9) . . . 6_565 ? B4C C1C C2C B3C 105.0(7) . . . 6_565 ? B4C C1C C2C B3C 35.9(6) 6_565 . . 6_565 ? B3C C1C C2C B7C 36.1(6) . . . . ? B3C C1C C2C B7C -104.8(7) 6_565 . . . ? B4C C1C C2C B7C 0.3(7) . . . . ? B4C C1C C2C B7C -68.9(6) 6_565 . . . ? B3C C1C C2C B7C 104.8(7) . . . 6_565 ? B3C C1C C2C B7C -36.1(6) 6_565 . . 6_565 ? B4C C1C C2C B7C 68.9(6) . . . 6_565 ? B4C C1C C2C B7C -0.3(7) 6_565 . . 6_565 ? C2C C1C B3C B7C -39.4(7) . . . . ? B3C C1C B3C B7C -1.5(12) 6_565 . . . ? B4C C1C B3C B7C 102.0(8) . . . . ? B4C C1C B3C B7C 64.9(10) 6_565 . . . ? C2C C1C B3C B4C -141.4(7) . . . . ? B3C C1C B3C B4C -103.6(8) 6_565 . . . ? B4C C1C B3C B4C -37.1(7) 6_565 . . . ? B3C C1C B3C C2C 37.9(9) 6_565 . . . ? B4C C1C B3C C2C 141.4(7) . . . . ? B4C C1C B3C C2C 104.3(8) 6_565 . . . ? C2C C1C B3C B8C -101.6(8) . . . . ? B3C C1C B3C B8C -63.7(10) 6_565 . . . ? B4C C1C B3C B8C 39.8(6) . . . . ? B4C C1C B3C B8C 2.7(9) 6_565 . . . ? B3C C2C B3C C1C -35.9(8) 6_565 . . . ? B7C C2C B3C C1C -137.9(8) . . . . ? B7C C2C B3C C1C -97.8(9) 6_565 . . . ? C1C C2C B3C B7C 137.9(8) . . . . ? B3C C2C B3C B7C 101.9(8) 6_565 . . . ? B7C C2C B3C B7C 40.1(8) 6_565 . . . ? C1C C2C B3C B4C 34.6(7) . . . . ? B3C C2C B3C B4C -1.4(11) 6_565 . . . ? B7C C2C B3C B4C -103.3(7) . . . . ? B7C C2C B3C B4C -63.2(10) 6_565 . . . ? C1C C2C B3C B8C 95.1(8) . . . . ? B3C C2C B3C B8C 59.2(10) 6_565 . . . ? B7C C2C B3C B8C -42.8(7) . . . . ? B7C C2C B3C B8C -2.6(10) 6_565 . . . ? C2C C1C B4C B8C -7.3(10) . . . . ? B3C C1C B4C B8C -44.2(8) . . . . ? B3C C1C B4C B8C 61.4(11) 6_565 . . . ? B4C C1C B4C B8C 97.3(9) 6_565 . . . ? C2C C1C B4C B3C 36.8(6) . . . . ? B3C C1C B4C B3C 105.5(9) 6_565 . . . ? B4C C1C B4C B3C 141.5(5) 6_565 . . . ? C2C C1C B4C B9C -68.4(9) . . . . ? B3C C1C B4C B9C -105.2(8) . . . . ? B3C C1C B4C B9C 0.3(11) 6_565 . . . ? B4C C1C B4C B9C 36.3(9) 6_565 . . . ? C2C C1C B4C B4C -104.7(5) . . . 6_565 ? B3C C1C B4C B4C -141.5(5) . . . 6_565 ? B3C C1C B4C B4C -36.0(4) 6_565 . . 6_565 ? C1C B3C B4C B8C 132.5(8) . . . . ? B7C B3C B4C B8C 31.8(8) . . . . ? C2C B3C B4C B8C 99.5(9) . . . . ? B7C B3C B4C C1C -100.7(8) . . . . ? C2C B3C B4C C1C -33.0(6) . . . . ? B8C B3C B4C C1C -132.5(8) . . . . ? C1C B3C B4C B9C 97.5(7) . . . . ? B7C B3C B4C B9C -3.1(9) . . . . ? C2C B3C B4C B9C 64.6(9) . . . . ? B8C B3C B4C B9C -35.0(8) . . . . ? C1C B3C B4C B4C 33.8(4) . . . 6_565 ? B7C B3C B4C B4C -66.9(7) . . . 6_565 ? C2C B3C B4C B4C 0.8(7) . . . 6_565 ? B8C B3C B4C B4C -98.7(6) . . . 6_565 ? C1C B3C B7C B8C -95.2(9) . . . . ? B4C B3C B7C B8C -31.1(8) . . . . ? C2C B3C B7C B8C -131.3(9) . . . . ? C1C B3C B7C C2C 36.1(7) . . . . ? B4C B3C B7C C2C 100.2(8) . . . . ? B8C B3C B7C C2C 131.3(9) . . . . ? C1C B3C B7C B12C -59.0(9) . . . . ? B4C B3C B7C B12C 5.1(10) . . . . ? C2C B3C B7C B12C -95.1(8) . . . . ? B8C B3C B7C B12C 36.2(8) . . . . ? C1C B3C B7C B7C 0.9(7) . . . 6_565 ? B4C B3C B7C B7C 65.0(6) . . . 6_565 ? C2C B3C B7C B7C -35.2(5) . . . 6_565 ? B8C B3C B7C B7C 96.0(7) . . . 6_565 ? C1C C2C B7C B3C -37.6(6) . . . . ? B3C C2C B7C B3C -101.8(11) 6_565 . . . ? B7C C2C B7C B3C -138.5(7) 6_565 . . . ? C1C C2C B7C B8C 6.6(9) . . . . ? B3C C2C B7C B8C 44.2(8) . . . . ? B3C C2C B7C B8C -57.6(11) 6_565 . . . ? B7C C2C B7C B8C -94.3(9) 6_565 . . . ? C1C C2C B7C B12C 65.4(9) . . . . ? B3C C2C B7C B12C 103.0(9) . . . . ? B3C C2C B7C B12C 1.2(11) 6_565 . . . ? B7C C2C B7C B12C -35.5(10) 6_565 . . . ? C1C C2C B7C B7C 100.9(6) . . . 6_565 ? B3C C2C B7C B7C 138.5(7) . . . 6_565 ? B3C C2C B7C B7C 36.7(5) 6_565 . . 6_565 ? C1C B4C B8C B9C -99.4(8) . . . . ? B3C B4C B8C B9C -141.0(9) . . . . ? B4C B4C B8C B9C -38.4(6) 6_565 . . . ? C1C B4C B8C B12C -56.4(13) . . . . ? B3C B4C B8C B12C -98.0(10) . . . . ? B9C B4C B8C B12C 43.0(11) . . . . ? B4C B4C B8C B12C 4.6(11) 6_565 . . . ? C1C B4C B8C B7C 11.2(12) . . . . ? B3C B4C B8C B7C -30.4(8) . . . . ? B9C B4C B8C B7C 110.6(12) . . . . ? B4C B4C B8C B7C 72.2(10) 6_565 . . . ? C1C B4C B8C B3C 41.6(7) . . . . ? B9C B4C B8C B3C 141.0(9) . . . . ? B4C B4C B8C B3C 102.6(5) 6_565 . . . ? B3C B7C B8C B9C 98.9(10) . . . . ? C2C B7C B8C B9C 57.2(12) . . . . ? B12C B7C B8C B9C -39.0(10) . . . . ? B7C B7C B8C B9C -1.8(10) 6_565 . . . ? B3C B7C B8C B12C 137.8(8) . . . . ? C2C B7C B8C B12C 96.1(7) . . . . ? B7C B7C B8C B12C 37.1(5) 6_565 . . . ? B3C B7C B8C B4C 30.8(8) . . . . ? C2C B7C B8C B4C -10.9(12) . . . . ? B12C B7C B8C B4C -107.0(11) . . . . ? B7C B7C B8C B4C -69.9(9) 6_565 . . . ? C2C B7C B8C B3C -41.7(7) . . . . ? B12C B7C B8C B3C -137.8(8) . . . . ? B7C B7C B8C B3C -100.7(5) 6_565 . . . ? C1C B3C B8C B9C -4.3(11) . . . . ? B7C B3C B8C B9C -107.8(11) . . . . ? B4C B3C B8C B9C 36.9(8) . . . . ? C2C B3C B8C B9C -62.9(10) . . . . ? C1C B3C B8C B12C 64.4(10) . . . . ? B7C B3C B8C B12C -39.2(8) . . . . ? B4C B3C B8C B12C 105.6(11) . . . . ? C2C B3C B8C B12C 5.7(11) . . . . ? C1C B3C B8C B4C -41.2(7) . . . . ? B7C B3C B8C B4C -144.8(9) . . . . ? C2C B3C B8C B4C -99.8(8) . . . . ? C1C B3C B8C B7C 103.5(8) . . . . ? B4C B3C B8C B7C 144.8(9) . . . . ? C2C B3C B8C B7C 44.9(8) . . . . ? B12C B8C B9C B8C -35.6(11) . . . 6_565 ? B4C B8C B9C B8C 99.9(10) . . . 6_565 ? B7C B8C B9C B8C 2.9(16) . . . 6_565 ? B3C B8C B9C B8C 65.2(13) . . . 6_565 ? B12C B8C B9C B4C -135.6(8) . . . . ? B7C B8C B9C B4C -97.0(9) . . . . ? B3C B8C B9C B4C -34.8(7) . . . . ? B12C B8C B9C B4C -96.7(10) . . . 6_565 ? B4C B8C B9C B4C 38.9(8) . . . 6_565 ? B7C B8C B9C B4C -58.1(13) . . . 6_565 ? B3C B8C B9C B4C 4.1(12) . . . 6_565 ? B4C B8C B9C B12C 135.6(8) . . . . ? B7C B8C B9C B12C 38.6(9) . . . . ? B3C B8C B9C B12C 100.8(9) . . . . ? C1C B4C B9C B8C 100.4(8) . . . . ? B3C B4C B9C B8C 37.5(8) . . . . ? B4C B4C B9C B8C 136.1(8) 6_565 . . . ? B8C B4C B9C B8C -98.0(13) . . . 6_565 ? C1C B4C B9C B8C 2.4(12) . . . 6_565 ? B3C B4C B9C B8C -60.5(11) . . . 6_565 ? B4C B4C B9C B8C 38.1(6) 6_565 . . 6_565 ? B8C B4C B9C B4C -136.1(8) . . . 6_565 ? C1C B4C B9C B4C -35.7(9) . . . 6_565 ? B3C B4C B9C B4C -98.6(7) . . . 6_565 ? B8C B4C B9C B12C -37.7(6) . . . . ? C1C B4C B9C B12C 62.7(8) . . . . ? B3C B4C B9C B12C -0.2(8) . . . . ? B4C B4C B9C B12C 98.3(6) 6_565 . . . ? B9C B8C B12C B8C 35.3(11) . . . 6_565 ? B4C B8C B12C B8C -7.3(16) . . . 6_565 ? B7C B8C B12C B8C -105.7(10) . . . 6_565 ? B3C B8C B12C B8C -69.4(14) . . . 6_565 ? B4C B8C B12C B9C -42.6(10) . . . . ? B7C B8C B12C B9C -141.0(9) . . . . ? B3C B8C B12C B9C -104.7(10) . . . . ? B9C B8C B12C B7C 141.0(9) . . . . ? B4C B8C B12C B7C 98.4(9) . . . . ? B3C B8C B12C B7C 36.3(7) . . . . ? B9C B8C B12C B7C 98.0(11) . . . 6_565 ? B4C B8C B12C B7C 55.4(14) . . . 6_565 ? B7C B8C B12C B7C -43.0(9) . . . 6_565 ? B3C B8C B12C B7C -6.7(13) . . . 6_565 ? B8C B9C B12C B8C 138.4(12) 6_565 . . . ? B4C B9C B12C B8C 38.0(6) . . . . ? B4C B9C B12C B8C 100.4(9) 6_565 . . . ? B8C B9C B12C B8C -138.4(12) . . . 6_565 ? B4C B9C B12C B8C -100.4(9) . . . 6_565 ? B4C B9C B12C B8C -38.0(6) 6_565 . . 6_565 ? B8C B9C B12C B7C -34.7(7) . . . . ? B8C B9C B12C B7C 103.7(9) 6_565 . . . ? B4C B9C B12C B7C 3.3(7) . . . . ? B4C B9C B12C B7C 65.7(6) 6_565 . . . ? B8C B9C B12C B7C -103.7(9) . . . 6_565 ? B8C B9C B12C B7C 34.7(7) 6_565 . . 6_565 ? B4C B9C B12C B7C -65.7(6) . . . 6_565 ? B4C B9C B12C B7C -3.3(7) 6_565 . . 6_565 ? B3C B7C B12C B8C -39.1(7) . . . . ? C2C B7C B12C B8C -99.9(8) . . . . ? B7C B7C B12C B8C -135.4(8) 6_565 . . . ? B3C B7C B12C B8C 55.9(12) . . . 6_565 ? B8C B7C B12C B8C 95.0(13) . . . 6_565 ? C2C B7C B12C B8C -4.9(13) . . . 6_565 ? B7C B7C B12C B8C -40.4(7) 6_565 . . 6_565 ? B3C B7C B12C B9C -5.2(9) . . . . ? B8C B7C B12C B9C 33.8(7) . . . . ? C2C B7C B12C B9C -66.1(9) . . . . ? B7C B7C B12C B9C -101.6(6) 6_565 . . . ? B3C B7C B12C B7C 96.3(8) . . . 6_565 ? B8C B7C B12C B7C 135.4(8) . . . 6_565 ? C2C B7C B12C B7C 35.5(9) . . . 6_565 ? C1D C1D B3D B8D -98.8(7) 6_565 . . . ? B4D C1D B3D B8D 41.4(6) . . . . ? B5D C1D B3D B8D 4.5(10) . . . . ? B6D C1D B3D B8D -65.5(10) . . . . ? B4D C1D B3D C1D 140.2(7) . . . 6_565 ? B5D C1D B3D C1D 103.3(8) . . . 6_565 ? B6D C1D B3D C1D 33.3(11) . . . 6_565 ? C1D C1D B3D B4D -140.2(7) 6_565 . . . ? B5D C1D B3D B4D -36.9(8) . . . . ? B6D C1D B3D B4D -106.9(9) . . . . ? C1D C1D B3D B4D -34.3(6) 6_565 . . 6_565 ? B4D C1D B3D B4D 105.9(12) . . . 6_565 ? B5D C1D B3D B4D 69.0(11) . . . 6_565 ? B6D C1D B3D B4D -1.0(13) . . . 6_565 ? C1D C1D B4D B5D -103.6(5) 6_565 . . . ? B3D C1D B4D B5D -141.4(8) . . . . ? B6D C1D B4D B5D -34.5(7) . . . . ? C1D C1D B4D B3D 37.7(6) 6_565 . . . ? B5D C1D B4D B3D 141.4(8) . . . . ? B6D C1D B4D B3D 106.8(9) . . . . ? C1D C1D B4D B8D -0.3(8) 6_565 . . . ? B5D C1D B4D B8D 103.3(8) . . . . ? B3D C1D B4D B8D -38.0(9) . . . . ? B6D C1D B4D B8D 68.8(9) . . . . ? C1D C1D B4D B9D -62.3(7) 6_565 . . . ? B5D C1D B4D B9D 41.4(7) . . . . ? B3D C1D B4D B9D -100.0(9) . . . . ? B6D C1D B4D B9D 6.8(10) . . . . ? B8D B3D B4D C1D -134.0(9) . . . . ? C1D B3D B4D C1D -33.4(8) 6_565 . . . ? B4D B3D B4D C1D -94.5(12) 6_565 . . . ? B8D B3D B4D B5D -99.4(9) . . . . ? C1D B3D B4D B5D 34.5(8) . . . . ? C1D B3D B4D B5D 1.1(12) 6_565 . . . ? B4D B3D B4D B5D -60.0(14) 6_565 . . . ? C1D B3D B4D B8D 134.0(9) . . . . ? C1D B3D B4D B8D 100.6(10) 6_565 . . . ? B4D B3D B4D B8D 39.4(11) 6_565 . . . ? B8D B3D B4D B9D -36.7(9) . . . . ? C1D B3D B4D B9D 97.2(8) . . . . ? C1D B3D B4D B9D 63.8(12) 6_565 . . . ? B4D B3D B4D B9D 2.7(16) 6_565 . . . ? C1D C1D B5D B4D 104.8(6) 6_565 . . . ? B3D C1D B5D B4D 37.1(7) . . . . ? B6D C1D B5D B4D 145.0(8) . . . . ? C1D C1D B5D B9D 62.5(8) 6_565 . . . ? B4D C1D B5D B9D -42.3(7) . . . . ? B3D C1D B5D B9D -5.2(11) . . . . ? B6D C1D B5D B9D 102.7(8) . . . . ? C1D C1D B5D B10D -0.8(9) 6_565 . . . ? B4D C1D B5D B10D -105.6(9) . . . . ? B3D C1D B5D B10D -68.4(11) . . . . ? B6D C1D B5D B10D 39.4(8) . . . . ? C1D C1D B5D B6D -40.2(5) 6_565 . . . ? B4D C1D B5D B6D -145.0(8) . . . . ? B3D C1D B5D B6D -107.8(8) . . . . ? B3D B4D B5D C1D -34.4(8) . . . . ? B8D B4D B5D C1D -94.3(8) . . . . ? B9D B4D B5D C1D -132.1(8) . . . . ? C1D B4D B5D B9D 132.1(8) . . . . ? B3D B4D B5D B9D 97.7(9) . . . . ? B8D B4D B5D B9D 37.7(7) . . . . ? C1D B4D B5D B10D 94.9(8) . . . . ? B3D B4D B5D B10D 60.5(10) . . . . ? B8D B4D B5D B10D 0.6(10) . . . . ? B9D B4D B5D B10D -37.1(7) . . . . ? C1D B4D B5D B6D 31.6(7) . . . . ? B3D B4D B5D B6D -2.8(11) . . . . ? B8D B4D B5D B6D -62.7(9) . . . . ? B9D B4D B5D B6D -100.4(8) . . . . ? B4D C1D B6D C1D -103.4(8) . . . 6_565 ? B5D C1D B6D C1D -137.5(6) . . . 6_565 ? B3D C1D B6D C1D -33.1(11) . . . 6_565 ? C1D C1D B6D B10D 97.6(5) 6_565 . . . ? B4D C1D B6D B10D -5.8(9) . . . . ? B5D C1D B6D B10D -39.9(5) . . . . ? B3D C1D B6D B10D 64.5(10) . . . . ? C1D C1D B6D B5D 137.5(6) 6_565 . . . ? B4D C1D B6D B5D 34.1(7) . . . . ? B3D C1D B6D B5D 104.4(10) . . . . ? C1D C1D B6D B5D 35.6(4) 6_565 . . 6_565 ? B4D C1D B6D B5D -67.8(9) . . . 6_565 ? B5D C1D B6D B5D -101.9(9) . . . 6_565 ? B3D C1D B6D B5D 2.5(12) . . . 6_565 ? B4D B5D B6D C1D -31.4(7) . . . . ? B9D B5D B6D C1D -96.5(8) . . . . ? B10D B5D B6D C1D -134.3(8) . . . . ? C1D B5D B6D C1D 34.5(6) . . . 6_565 ? B4D B5D B6D C1D 3.1(9) . . . 6_565 ? B9D B5D B6D C1D -62.1(9) . . . 6_565 ? B10D B5D B6D C1D -99.8(9) . . . 6_565 ? C1D B5D B6D B10D 134.3(8) . . . . ? B4D B5D B6D B10D 102.9(9) . . . . ? B9D B5D B6D B10D 37.7(8) . . . . ? C1D B5D B6D B5D 93.8(8) . . . 6_565 ? B4D B5D B6D B5D 62.5(10) . . . 6_565 ? B9D B5D B6D B5D -2.7(11) . . . 6_565 ? B10D B5D B6D B5D -40.4(9) . . . 6_565 ? C1D B3D B8D B4D -39.5(7) . . . . ? C1D B3D B8D B4D -98.3(9) 6_565 . . . ? B4D B3D B8D B4D -137.8(11) 6_565 . . . ? C1D B3D B8D B4D 98.3(9) . . . 6_565 ? C1D B3D B8D B4D 39.5(7) 6_565 . . 6_565 ? B4D B3D B8D B4D 137.8(11) . . . 6_565 ? C1D B3D B8D B9D 60.6(7) . . . 6_565 ? C1D B3D B8D B9D 1.9(9) 6_565 . . 6_565 ? B4D B3D B8D B9D 100.2(8) . . . 6_565 ? B4D B3D B8D B9D -37.6(7) 6_565 . . 6_565 ? C1D B3D B8D B9D -1.9(9) . . . . ? C1D B3D B8D B9D -60.6(7) 6_565 . . . ? B4D B3D B8D B9D 37.6(7) . . . . ? B4D B3D B8D B9D -100.2(8) 6_565 . . . ? C1D B4D B8D B3D 39.3(9) . . . . ? B5D B4D B8D B3D 100.8(9) . . . . ? B9D B4D B8D B3D 138.4(10) . . . . ? C1D B4D B8D B4D 0.5(13) . . . 6_565 ? B5D B4D B8D B4D 62.1(11) . . . 6_565 ? B3D B4D B8D B4D -38.7(10) . . . 6_565 ? B9D B4D B8D B4D 99.6(10) . . . 6_565 ? C1D B4D B8D B9D -63.5(10) . . . 6_565 ? B5D B4D B8D B9D -1.9(10) . . . 6_565 ? B3D B4D B8D B9D -102.7(10) . . . 6_565 ? B9D B4D B8D B9D 35.7(7) . . . 6_565 ? C1D B4D B8D B9D -99.1(8) . . . . ? B5D B4D B8D B9D -37.5(7) . . . . ? B3D B4D B8D B9D -138.4(10) . . . . ? C1D B5D B9D B9D -60.3(7) . . . 6_565 ? B4D B5D B9D B9D -101.3(5) . . . 6_565 ? B10D B5D B9D B9D 38.6(5) . . . 6_565 ? B6D B5D B9D B9D 1.7(7) . . . 6_565 ? C1D B5D B9D B8D 3.7(10) . . . . ? B4D B5D B9D B8D -37.3(7) . . . . ? B10D B5D B9D B8D 102.6(8) . . . . ? B6D B5D B9D B8D 65.7(9) . . . . ? C1D B5D B9D B4D 40.9(7) . . . . ? B10D B5D B9D B4D 139.8(7) . . . . ? B6D B5D B9D B4D 103.0(8) . . . . ? C1D B5D B9D B10D -98.9(8) . . . . ? B4D B5D B9D B10D -139.8(7) . . . . ? B6D B5D B9D B10D -36.8(7) . . . . ? B3D B8D B9D B9D 101.3(7) . . . 6_565 ? B4D B8D B9D B9D 139.4(7) . . . 6_565 ? B4D B8D B9D B9D 36.3(5) 6_565 . . 6_565 ? B3D B8D B9D B5D -1.1(9) . . . . ? B4D B8D B9D B5D 37.0(7) . . . . ? B4D B8D B9D B5D -66.1(10) 6_565 . . . ? B9D B8D B9D B5D -102.5(7) 6_565 . . . ? B3D B8D B9D B4D -38.1(6) . . . . ? B4D B8D B9D B4D -103.1(11) 6_565 . . . ? B9D B8D B9D B4D -139.4(7) 6_565 . . . ? B3D B8D B9D B10D 62.6(9) . . . . ? B4D B8D B9D B10D 100.7(8) . . . . ? B4D B8D B9D B10D -2.4(11) 6_565 . . . ? B9D B8D B9D B10D -38.8(9) 6_565 . . . ? C1D B4D B9D B9D 59.7(7) . . . 6_565 ? B5D B4D B9D B9D 101.0(5) . . . 6_565 ? B3D B4D B9D B9D -1.6(9) . . . 6_565 ? B8D B4D B9D B9D -36.8(6) . . . 6_565 ? C1D B4D B9D B5D -41.2(7) . . . . ? B3D B4D B9D B5D -102.6(10) . . . . ? B8D B4D B9D B5D -137.8(8) . . . . ? C1D B4D B9D B8D 96.5(8) . . . . ? B5D B4D B9D B8D 137.8(8) . . . . ? B3D B4D B9D B8D 35.2(9) . . . . ? C1D B4D B9D B10D -5.0(10) . . . . ? B5D B4D B9D B10D 36.2(7) . . . . ? B3D B4D B9D B10D -66.3(11) . . . . ? B8D B4D B9D B10D -101.5(8) . . . . ? C1D B6D B10D B5D 38.6(6) . . . . ? C1D B6D B10D B5D 95.6(7) 6_565 . . . ? B5D B6D B10D B5D 134.2(10) 6_565 . . . ? C1D B6D B10D B5D -95.6(7) . . . 6_565 ? C1D B6D B10D B5D -38.6(6) 6_565 . . 6_565 ? B5D B6D B10D B5D -134.2(10) . . . 6_565 ? C1D B6D B10D B9D 2.1(7) . . . . ? C1D B6D B10D B9D 59.1(6) 6_565 . . . ? B5D B6D B10D B9D -36.5(6) . . . . ? B5D B6D B10D B9D 97.7(8) 6_565 . . . ? C1D B6D B10D B9D -59.1(6) . . . 6_565 ? C1D B6D B10D B9D -2.1(7) 6_565 . . 6_565 ? B5D B6D B10D B9D -97.7(8) . . . 6_565 ? B5D B6D B10D B9D 36.5(6) 6_565 . . 6_565 ? C1D B5D B10D B6D -39.6(8) . . . . ? B4D B5D B10D B6D -101.1(8) . . . . ? B9D B5D B10D B6D -138.4(8) . . . . ? C1D B5D B10D B5D 1.3(14) . . . 6_565 ? B4D B5D B10D B5D -60.3(13) . . . 6_565 ? B9D B5D B10D B5D -97.5(10) . . . 6_565 ? B6D B5D B10D B5D 40.8(9) . . . 6_565 ? C1D B5D B10D B9D 98.8(8) . . . . ? B4D B5D B10D B9D 37.2(7) . . . . ? B6D B5D B10D B9D 138.4(8) . . . . ? C1D B5D B10D B9D 62.4(10) . . . 6_565 ? B4D B5D B10D B9D 0.9(10) . . . 6_565 ? B9D B5D B10D B9D -36.4(7) . . . 6_565 ? B6D B5D B10D B9D 102.0(8) . . . 6_565 ? B9D B9D B10D B6D -100.1(6) 6_565 . . . ? B5D B9D B10D B6D 37.4(6) . . . . ? B8D B9D B10D B6D -61.5(9) . . . . ? B4D B9D B10D B6D 1.8(9) . . . . ? B9D B9D B10D B5D -137.5(6) 6_565 . . . ? B8D B9D B10D B5D -98.9(8) . . . . ? B4D B9D B10D B5D -35.6(7) . . . . ? B9D B9D B10D B5D -36.6(5) 6_565 . . 6_565 ? B5D B9D B10D B5D 100.9(10) . . . 6_565 ? B8D B9D B10D B5D 2.0(11) . . . 6_565 ? B4D B9D B10D B5D 65.3(9) . . . 6_565 ? B5D B9D B10D B9D 137.5(6) . . . 6_565 ? B8D B9D B10D B9D 38.6(9) . . . 6_565 ? B4D B9D B10D B9D 101.9(7) . . . 6_565 ? B5E C1E B3E C1E 100.5(7) . . . 6_565 ? B4E C1E B3E C1E 137.8(6) . . . 6_565 ? B6E C1E B3E C1E 30.5(9) . . . 6_565 ? C1E C1E B3E B8E -97.2(6) 6_565 . . . ? B5E C1E B3E B8E 3.2(9) . . . . ? B4E C1E B3E B8E 40.6(5) . . . . ? B6E C1E B3E B8E -66.7(8) . . . . ? C1E C1E B3E B4E -35.9(4) 6_565 . . 6_565 ? B5E C1E B3E B4E 64.6(9) . . . 6_565 ? B4E C1E B3E B4E 101.9(10) . . . 6_565 ? B6E C1E B3E B4E -5.4(11) . . . 6_565 ? C1E C1E B3E B4E -137.8(6) 6_565 . . . ? B5E C1E B3E B4E -37.3(7) . . . . ? B6E C1E B3E B4E -107.3(8) . . . . ? C1E C1E B4E B8E -1.7(7) 6_565 . . . ? B5E C1E B4E B8E 102.4(7) . . . . ? B3E C1E B4E B8E -40.9(7) . . . . ? B6E C1E B4E B8E 66.0(8) . . . . ? C1E C1E B4E B3E 39.2(6) 6_565 . . . ? B5E C1E B4E B3E 143.3(8) . . . . ? B6E C1E B4E B3E 106.9(8) . . . . ? C1E C1E B4E B9E -64.4(6) 6_565 . . . ? B5E C1E B4E B9E 39.7(6) . . . . ? B3E C1E B4E B9E -103.6(8) . . . . ? B6E C1E B4E B9E 3.3(9) . . . . ? C1E C1E B4E B5E -104.2(5) 6_565 . . . ? B3E C1E B4E B5E -143.3(8) . . . . ? B6E C1E B4E B5E -36.5(7) . . . . ? C1E B3E B4E C1E -35.7(6) 6_565 . . . ? B8E B3E B4E C1E -132.6(8) . . . . ? B4E B3E B4E C1E -95.9(11) 6_565 . . . ? C1E B3E B4E B8E 96.9(8) 6_565 . . . ? C1E B3E B4E B8E 132.6(8) . . . . ? B4E B3E B4E B8E 36.7(9) 6_565 . . . ? C1E B3E B4E B9E 59.2(10) 6_565 . . . ? C1E B3E B4E B9E 94.9(7) . . . . ? B8E B3E B4E B9E -37.7(8) . . . . ? B4E B3E B4E B9E -1.0(14) 6_565 . . . ? C1E B3E B4E B5E -3.8(10) 6_565 . . . ? C1E B3E B4E B5E 31.8(6) . . . . ? B8E B3E B4E B5E -100.8(8) . . . . ? B4E B3E B4E B5E -64.1(12) 6_565 . . . ? C1E C1E B5E B10E 2.5(7) 6_565 . . . ? B4E C1E B5E B10E -101.8(8) . . . . ? B3E C1E B5E B10E -65.1(9) . . . . ? B6E C1E B5E B10E 40.8(8) . . . . ? C1E C1E B5E B6E -38.3(5) 6_565 . . . ? B4E C1E B5E B6E -142.6(7) . . . . ? B3E C1E B5E B6E -105.9(8) . . . . ? C1E C1E B5E B9E 64.5(6) 6_565 . . . ? B4E C1E B5E B9E -39.8(6) . . . . ? B3E C1E B5E B9E -3.1(9) . . . . ? B6E C1E B5E B9E 102.9(8) . . . . ? C1E C1E B5E B4E 104.3(5) 6_565 . . . ? B3E C1E B5E B4E 36.7(7) . . . . ? B6E C1E B5E B4E 142.6(7) . . . . ? B8E B4E B5E C1E -95.5(7) . . . . ? B3E B4E B5E C1E -32.5(7) . . . . ? B9E B4E B5E C1E -133.9(7) . . . . ? C1E B4E B5E B10E 96.1(7) . . . . ? B8E B4E B5E B10E 0.6(9) . . . . ? B3E B4E B5E B10E 63.6(9) . . . . ? B9E B4E B5E B10E -37.8(7) . . . . ? C1E B4E B5E B6E 33.9(6) . . . . ? B8E B4E B5E B6E -61.7(9) . . . . ? B3E B4E B5E B6E 1.3(9) . . . . ? B9E B4E B5E B6E -100.0(8) . . . . ? C1E B4E B5E B9E 133.9(7) . . . . ? B8E B4E B5E B9E 38.4(7) . . . . ? B3E B4E B5E B9E 101.4(8) . . . . ? C1E C1E B6E B10E 97.4(6) 6_565 . . . ? B5E C1E B6E B10E -41.5(6) . . . . ? B4E C1E B6E B10E -3.9(8) . . . . ? B3E C1E B6E B10E 67.0(8) . . . . ? B5E C1E B6E C1E -138.9(6) . . . 6_565 ? B4E C1E B6E C1E -101.3(6) . . . 6_565 ? B3E C1E B6E C1E -30.4(9) . . . 6_565 ? C1E C1E B6E B5E 138.9(6) 6_565 . . . ? B4E C1E B6E B5E 37.6(7) . . . . ? B3E C1E B6E B5E 108.5(8) . . . . ? C1E C1E B6E B5E 35.0(4) 6_565 . . 6_565 ? B5E C1E B6E B5E -103.9(10) . . . 6_565 ? B4E C1E B6E B5E -66.3(9) . . . 6_565 ? B3E C1E B6E B5E 4.6(11) . . . 6_565 ? C1E B5E B6E B10E 132.2(8) . . . . ? B9E B5E B6E B10E 36.3(8) . . . . ? B4E B5E B6E B10E 99.4(8) . . . . ? B10E B5E B6E C1E -132.2(8) . . . . ? B9E B5E B6E C1E -96.0(7) . . . . ? B4E B5E B6E C1E -32.8(6) . . . . ? C1E B5E B6E C1E 34.6(6) . . . 6_565 ? B10E B5E B6E C1E -97.7(8) . . . 6_565 ? B9E B5E B6E C1E -61.4(9) . . . 6_565 ? B4E B5E B6E C1E 1.7(9) . . . 6_565 ? C1E B5E B6E B5E 94.8(10) . . . 6_565 ? B10E B5E B6E B5E -37.4(9) . . . 6_565 ? B9E B5E B6E B5E -1.2(13) . . . 6_565 ? B4E B5E B6E B5E 61.9(12) . . . 6_565 ? C1E B4E B8E B4E 2.8(11) . . . 6_565 ? B3E B4E B8E B4E -37.8(10) . . . 6_565 ? B9E B4E B8E B4E 100.4(8) . . . 6_565 ? B5E B4E B8E B4E 62.5(10) . . . 6_565 ? C1E B4E B8E B3E 40.6(8) . . . . ? B9E B4E B8E B3E 138.3(9) . . . . ? B5E B4E B8E B3E 100.4(9) . . . . ? C1E B4E B8E B9E -61.5(8) . . . 6_565 ? B3E B4E B8E B9E -102.1(9) . . . 6_565 ? B9E B4E B8E B9E 36.2(7) . . . 6_565 ? B5E B4E B8E B9E -1.7(9) . . . 6_565 ? C1E B4E B8E B9E -97.7(7) . . . . ? B3E B4E B8E B9E -138.3(9) . . . . ? B5E B4E B8E B9E -37.9(6) . . . . ? C1E B3E B8E B4E -98.8(9) 6_565 . . . ? C1E B3E B8E B4E -39.7(5) . . . . ? B4E B3E B8E B4E -138.5(11) 6_565 . . . ? C1E B3E B8E B4E 39.7(5) 6_565 . . 6_565 ? C1E B3E B8E B4E 98.8(9) . . . 6_565 ? B4E B3E B8E B4E 138.5(11) . . . 6_565 ? C1E B3E B8E B9E 1.9(8) 6_565 . . 6_565 ? C1E B3E B8E B9E 61.0(6) . . . 6_565 ? B4E B3E B8E B9E -37.8(7) 6_565 . . 6_565 ? B4E B3E B8E B9E 100.7(8) . . . 6_565 ? C1E B3E B8E B9E -61.0(6) 6_565 . . . ? C1E B3E B8E B9E -1.9(8) . . . . ? B4E B3E B8E B9E -100.7(8) 6_565 . . . ? B4E B3E B8E B9E 37.8(7) . . . . ? C1E B4E B9E B9E 62.1(6) . . . 6_565 ? B8E B4E B9E B9E -36.6(5) . . . 6_565 ? B3E B4E B9E B9E 0.6(8) . . . 6_565 ? B5E B4E B9E B9E 100.7(5) . . . 6_565 ? C1E B4E B9E B10E -1.2(8) . . . . ? B8E B4E B9E B10E -100.0(7) . . . . ? B3E B4E B9E B10E -62.7(10) . . . . ? B5E B4E B9E B10E 37.3(6) . . . . ? C1E B4E B9E B5E -38.6(6) . . . . ? B8E B4E B9E B5E -137.4(7) . . . . ? B3E B4E B9E B5E -100.1(9) . . . . ? C1E B4E B9E B8E 98.8(7) . . . . ? B3E B4E B9E B8E 37.3(8) . . . . ? B5E B4E B9E B8E 137.4(7) . . . . ? C1E B5E B9E B9E -62.1(6) . . . 6_565 ? B10E B5E B9E B9E 36.5(5) . . . 6_565 ? B6E B5E B9E B9E 0.7(8) . . . 6_565 ? B4E B5E B9E B9E -101.0(4) . . . 6_565 ? C1E B5E B9E B10E -98.7(8) . . . . ? B6E B5E B9E B10E -35.8(8) . . . . ? B4E B5E B9E B10E -137.5(7) . . . . ? C1E B5E B9E B4E 38.9(6) . . . . ? B10E B5E B9E B4E 137.5(7) . . . . ? B6E B5E B9E B4E 101.7(8) . . . . ? C1E B5E B9E B8E 1.5(9) . . . . ? B10E B5E B9E B8E 100.2(7) . . . . ? B6E B5E B9E B8E 64.4(9) . . . . ? B4E B5E B9E B8E -37.4(6) . . . . ? B4E B8E B9E B9E 139.2(6) . . . 6_565 ? B4E B8E B9E B9E 36.7(4) 6_565 . . 6_565 ? B3E B8E B9E B9E 101.3(6) . . . 6_565 ? B4E B8E B9E B10E 100.3(8) . . . . ? B4E B8E B9E B10E -2.2(10) 6_565 . . . ? B3E B8E B9E B10E 62.4(8) . . . . ? B9E B8E B9E B10E -38.9(8) 6_565 . . . ? B4E B8E B9E B4E -102.5(9) 6_565 . . . ? B3E B8E B9E B4E -37.9(6) . . . . ? B9E B8E B9E B4E -139.2(6) 6_565 . . . ? B4E B8E B9E B5E 38.2(7) . . . . ? B4E B8E B9E B5E -64.3(9) 6_565 . . . ? B3E B8E B9E B5E 0.3(9) . . . . ? B9E B8E B9E B5E -101.0(6) 6_565 . . . ? C1E B6E B10E B5E 40.0(5) . . . . ? C1E B6E B10E B5E 98.6(8) 6_565 . . . ? B5E B6E B10E B5E 138.7(10) 6_565 . . . ? C1E B6E B10E B5E -98.6(8) . . . 6_565 ? C1E B6E B10E B5E -40.0(5) 6_565 . . 6_565 ? B5E B6E B10E B5E -138.7(10) . . . 6_565 ? C1E B6E B10E B9E 2.8(8) . . . . ? C1E B6E B10E B9E 61.4(6) 6_565 . . . ? B5E B6E B10E B9E -37.2(6) . . . . ? B5E B6E B10E B9E 101.4(8) 6_565 . . . ? C1E B6E B10E B9E -61.4(6) . . . 6_565 ? C1E B6E B10E B9E -2.8(8) 6_565 . . 6_565 ? B5E B6E B10E B9E -101.4(8) . . . 6_565 ? B5E B6E B10E B9E 37.2(6) 6_565 . . 6_565 ? C1E B5E B10E B6E -41.6(8) . . . . ? B9E B5E B10E B6E -139.4(9) . . . . ? B4E B5E B10E B6E -101.8(9) . . . . ? C1E B5E B10E B5E -4.0(12) . . . 6_565 ? B6E B5E B10E B5E 37.6(9) . . . 6_565 ? B9E B5E B10E B5E -101.8(9) . . . 6_565 ? B4E B5E B10E B5E -64.2(10) . . . 6_565 ? C1E B5E B10E B9E 97.8(7) . . . . ? B6E B5E B10E B9E 139.4(9) . . . . ? B4E B5E B10E B9E 37.6(6) . . . . ? C1E B5E B10E B9E 61.0(9) . . . 6_565 ? B6E B5E B10E B9E 102.6(10) . . . 6_565 ? B9E B5E B10E B9E -36.8(7) . . . 6_565 ? B4E B5E B10E B9E 0.8(10) . . . 6_565 ? B9E B9E B10E B6E -102.1(6) 6_565 . . . ? B4E B9E B10E B6E -1.0(8) . . . . ? B5E B9E B10E B6E 37.1(6) . . . . ? B8E B9E B10E B6E -63.0(8) . . . . ? B9E B9E B10E B5E -139.2(6) 6_565 . . . ? B4E B9E B10E B5E -38.1(6) . . . . ? B8E B9E B10E B5E -100.1(7) . . . . ? B9E B9E B10E B5E -37.3(5) 6_565 . . 6_565 ? B4E B9E B10E B5E 63.7(9) . . . 6_565 ? B5E B9E B10E B5E 101.9(10) . . . 6_565 ? B8E B9E B10E B5E 1.8(10) . . . 6_565 ? B4E B9E B10E B9E 101.0(6) . . . 6_565 ? B5E B9E B10E B9E 139.2(6) . . . 6_565 ? B8E B9E B10E B9E 39.1(8) . . . 6_565 ? B5F C1F C2F B7F -65.6(13) . . . . ? B6F C1F C2F B7F -106.6(11) . . . . ? B3F C1F C2F B7F 40.5(10) . . . . ? B4F C1F C2F B7F 4.6(14) . . . . ? B5F C1F C2F B3F -106.2(11) . . . . ? B6F C1F C2F B3F -147.1(10) . . . . ? B4F C1F C2F B3F -35.9(9) . . . . ? B5F C1F C2F B11F 3.3(14) . . . . ? B6F C1F C2F B11F -37.7(9) . . . . ? B3F C1F C2F B11F 109.4(11) . . . . ? B4F C1F C2F B11F 73.5(13) . . . . ? B5F C1F C2F B6F 40.9(10) . . . . ? B3F C1F C2F B6F 147.1(10) . . . . ? B4F C1F C2F B6F 111.2(11) . . . . ? B7F C2F B3F C1F -137.6(10) . . . . ? B11F C2F B3F C1F -98.5(13) . . . . ? B6F C2F B3F C1F -30.6(10) . . . . ? C1F C2F B3F B4F 35.3(8) . . . . ? B7F C2F B3F B4F -102.3(10) . . . . ? B11F C2F B3F B4F -63.2(14) . . . . ? B6F C2F B3F B4F 4.7(13) . . . . ? C1F C2F B3F B8F 98.1(11) . . . . ? B7F C2F B3F B8F -39.4(10) . . . . ? B11F C2F B3F B8F -0.4(17) . . . . ? B6F C2F B3F B8F 67.6(14) . . . . ? C1F C2F B3F B7F 137.6(10) . . . . ? B11F C2F B3F B7F 39.1(12) . . . . ? B6F C2F B3F B7F 107.0(11) . . . . ? B5F C1F B3F C2F 104.2(11) . . . . ? B6F C1F B3F C2F 33.1(10) . . . . ? B4F C1F B3F C2F 140.7(9) . . . . ? C2F C1F B3F B4F -140.7(9) . . . . ? B5F C1F B3F B4F -36.5(10) . . . . ? B6F C1F B3F B4F -107.6(11) . . . . ? C2F C1F B3F B8F -98.6(11) . . . . ? B5F C1F B3F B8F 5.6(14) . . . . ? B6F C1F B3F B8F -65.5(13) . . . . ? B4F C1F B3F B8F 42.1(10) . . . . ? C2F C1F B3F B7F -35.9(8) . . . . ? B5F C1F B3F B7F 68.3(13) . . . . ? B6F C1F B3F B7F -2.8(13) . . . . ? B4F C1F B3F B7F 104.8(10) . . . . ? C2F C1F B4F B3F 36.0(9) . . . . ? B5F C1F B4F B3F 143.3(10) . . . . ? B6F C1F B4F B3F 106.4(11) . . . . ? C2F C1F B4F B8F -6.1(14) . . . . ? B5F C1F B4F B8F 101.2(10) . . . . ? B6F C1F B4F B8F 64.3(14) . . . . ? B3F C1F B4F B8F -42.1(10) . . . . ? C2F C1F B4F B9F -68.5(13) . . . . ? B5F C1F B4F B9F 38.8(9) . . . . ? B6F C1F B4F B9F 1.9(15) . . . . ? B3F C1F B4F B9F -104.5(11) . . . . ? C2F C1F B4F B5F -107.3(11) . . . . ? B6F C1F B4F B5F -36.9(11) . . . . ? B3F C1F B4F B5F -143.3(10) . . . . ? C2F B3F B4F C1F -34.3(8) . . . . ? B8F B3F B4F C1F -131.6(9) . . . . ? B7F B3F B4F C1F -95.3(10) . . . . ? C2F B3F B4F B8F 97.3(10) . . . . ? C1F B3F B4F B8F 131.6(9) . . . . ? B7F B3F B4F B8F 36.3(9) . . . . ? C2F B3F B4F B9F 59.5(12) . . . . ? C1F B3F B4F B9F 93.7(10) . . . . ? B8F B3F B4F B9F -37.9(9) . . . . ? B7F B3F B4F B9F -1.6(14) . . . . ? C2F B3F B4F B5F -3.2(12) . . . . ? C1F B3F B4F B5F 31.1(8) . . . . ? B8F B3F B4F B5F -100.5(9) . . . . ? B7F B3F B4F B5F -64.2(12) . . . . ? C2F C1F B5F B6F -41.2(10) . . . . ? B3F C1F B5F B6F -108.4(11) . . . . ? B4F C1F B5F B6F -143.3(10) . . . . ? C2F C1F B5F B10F -0.4(13) . . . . ? B6F C1F B5F B10F 40.8(9) . . . . ? B3F C1F B5F B10F -67.6(13) . . . . ? B4F C1F B5F B10F -102.5(9) . . . . ? C2F C1F B5F B9F 62.2(12) . . . . ? B6F C1F B5F B9F 103.4(10) . . . . ? B3F C1F B5F B9F -4.9(14) . . . . ? B4F C1F B5F B9F -39.8(9) . . . . ? C2F C1F B5F B4F 102.0(10) . . . . ? B6F C1F B5F B4F 143.3(10) . . . . ? B3F C1F B5F B4F 34.9(10) . . . . ? B3F B4F B5F C1F -32.5(8) . . . . ? B8F B4F B5F C1F -95.8(11) . . . . ? B9F B4F B5F C1F -134.7(10) . . . . ? C1F B4F B5F B6F 33.2(9) . . . . ? B3F B4F B5F B6F 0.7(13) . . . . ? B8F B4F B5F B6F -62.6(13) . . . . ? B9F B4F B5F B6F -101.5(10) . . . . ? C1F B4F B5F B10F 96.6(10) . . . . ? B3F B4F B5F B10F 64.1(11) . . . . ? B8F B4F B5F B10F 0.8(13) . . . . ? B9F B4F B5F B10F -38.1(9) . . . . ? C1F B4F B5F B9F 134.7(10) . . . . ? B3F B4F B5F B9F 102.2(10) . . . . ? B8F B4F B5F B9F 38.9(9) . . . . ? C2F C1F B6F B5F 137.8(9) . . . . ? B3F C1F B6F B5F 105.9(11) . . . . ? B4F C1F B6F B5F 37.4(11) . . . . ? C2F C1F B6F B10F 96.6(11) . . . . ? B5F C1F B6F B10F -41.1(9) . . . . ? B3F C1F B6F B10F 64.7(13) . . . . ? B4F C1F B6F B10F -3.8(15) . . . . ? B5F C1F B6F C2F -137.8(9) . . . . ? B3F C1F B6F C2F -31.9(10) . . . . ? B4F C1F B6F C2F -100.4(11) . . . . ? C2F C1F B6F B11F 34.9(9) . . . . ? B5F C1F B6F B11F -102.9(10) . . . . ? B3F C1F B6F B11F 3.0(13) . . . . ? B4F C1F B6F B11F -65.5(13) . . . . ? B10F B5F B6F C1F -132.9(10) . . . . ? B9F B5F B6F C1F -97.4(10) . . . . ? B4F B5F B6F C1F -33.2(9) . . . . ? C1F B5F B6F B10F 132.9(10) . . . . ? B9F B5F B6F B10F 35.4(9) . . . . ? B4F B5F B6F B10F 99.7(10) . . . . ? C1F B5F B6F C2F 35.1(9) . . . . ? B10F B5F B6F C2F -97.8(12) . . . . ? B9F B5F B6F C2F -62.4(13) . . . . ? B4F B5F B6F C2F 1.9(13) . . . . ? C1F B5F B6F B11F 94.7(11) . . . . ? B10F B5F B6F B11F -38.1(11) . . . . ? B9F B5F B6F B11F -2.7(14) . . . . ? B4F B5F B6F B11F 61.5(13) . . . . ? B7F C2F B6F C1F 101.5(12) . . . . ? B3F C2F B6F C1F 31.3(10) . . . . ? B11F C2F B6F C1F 138.8(10) . . . . ? C1F C2F B6F B5F -35.3(9) . . . . ? B7F C2F B6F B5F 66.2(15) . . . . ? B3F C2F B6F B5F -4.1(14) . . . . ? B11F C2F B6F B5F 103.4(10) . . . . ? C1F C2F B6F B10F -97.8(10) . . . . ? B7F C2F B6F B10F 3.7(15) . . . . ? B3F C2F B6F B10F -66.6(13) . . . . ? B11F C2F B6F B10F 40.9(10) . . . . ? C1F C2F B6F B11F -138.8(10) . . . . ? B7F C2F B6F B11F -37.2(10) . . . . ? B3F C2F B6F B11F -107.5(11) . . . . ? C1F C2F B7F B8F -1.0(13) . . . . ? B3F C2F B7F B8F 38.6(9) . . . . ? B11F C2F B7F B8F -102.2(11) . . . . ? B6F C2F B7F B8F -66.1(14) . . . . ? C1F C2F B7F B3F -39.6(10) . . . . ? B11F C2F B7F B3F -140.8(11) . . . . ? B6F C2F B7F B3F -104.7(13) . . . . ? C1F C2F B7F B12F 60.9(12) . . . . ? B3F C2F B7F B12F 100.5(10) . . . . ? B11F C2F B7F B12F -40.3(9) . . . . ? B6F C2F B7F B12F -4.2(14) . . . . ? C1F C2F B7F B11F 101.2(11) . . . . ? B3F C2F B7F B11F 140.8(11) . . . . ? B6F C2F B7F B11F 36.1(11) . . . . ? C1F B3F B7F C2F 36.1(9) . . . . ? B4F B3F B7F C2F 99.0(11) . . . . ? B8F B3F B7F C2F 135.2(11) . . . . ? C2F B3F B7F B8F -135.2(11) . . . . ? C1F B3F B7F B8F -99.1(11) . . . . ? B4F B3F B7F B8F -36.1(10) . . . . ? C2F B3F B7F B12F -98.3(10) . . . . ? C1F B3F B7F B12F -62.2(11) . . . . ? B4F B3F B7F B12F 0.8(13) . . . . ? B8F B3F B7F B12F 36.9(9) . . . . ? C2F B3F B7F B11F -34.7(9) . . . . ? C1F B3F B7F B11F 1.4(12) . . . . ? B4F B3F B7F B11F 64.4(12) . . . . ? B8F B3F B7F B11F 100.5(10) . . . . ? C1F B4F B8F B3F 41.6(9) . . . . ? B9F B4F B8F B3F 138.1(10) . . . . ? B5F B4F B8F B3F 99.7(11) . . . . ? C1F B4F B8F B12F -59.4(13) . . . . ? B3F B4F B8F B12F -101.0(10) . . . . ? B9F B4F B8F B12F 37.1(9) . . . . ? B5F B4F B8F B12F -1.3(13) . . . . ? C1F B4F B8F B7F 5.4(14) . . . . ? B3F B4F B8F B7F -36.2(10) . . . . ? B9F B4F B8F B7F 101.9(10) . . . . ? B5F B4F B8F B7F 63.5(13) . . . . ? C1F B4F B8F B9F -96.5(10) . . . . ? B3F B4F B8F B9F -138.1(10) . . . . ? B5F B4F B8F B9F -38.4(9) . . . . ? C2F B3F B8F B4F -102.2(12) . . . . ? C1F B3F B8F B4F -42.1(9) . . . . ? B7F B3F B8F B4F -140.2(11) . . . . ? C2F B3F B8F B12F 0.0(16) . . . . ? C1F B3F B8F B12F 60.1(14) . . . . ? B4F B3F B8F B12F 102.2(12) . . . . ? B7F B3F B8F B12F -38.0(10) . . . . ? C2F B3F B8F B7F 38.0(10) . . . . ? C1F B3F B8F B7F 98.0(10) . . . . ? B4F B3F B8F B7F 140.2(11) . . . . ? C2F B3F B8F B9F -63.9(14) . . . . ? C1F B3F B8F B9F -3.8(14) . . . . ? B4F B3F B8F B9F 38.3(10) . . . . ? B7F B3F B8F B9F -101.8(10) . . . . ? C2F B7F B8F B4F -2.9(14) . . . . ? B3F B7F B8F B4F 35.7(11) . . . . ? B12F B7F B8F B4F -102.4(11) . . . . ? B11F B7F B8F B4F -64.5(13) . . . . ? C2F B7F B8F B3F -38.6(9) . . . . ? B12F B7F B8F B3F -138.2(10) . . . . ? B11F B7F B8F B3F -100.3(10) . . . . ? C2F B7F B8F B12F 99.6(10) . . . . ? B3F B7F B8F B12F 138.2(10) . . . . ? B11F B7F B8F B12F 37.9(9) . . . . ? C2F B7F B8F B9F 62.7(13) . . . . ? B3F B7F B8F B9F 101.3(12) . . . . ? B12F B7F B8F B9F -36.9(9) . . . . ? B11F B7F B8F B9F 1.1(14) . . . . ? B4F B8F B9F B12F 139.1(9) . . . . ? B3F B8F B9F B12F 101.6(11) . . . . ? B7F B8F B9F B12F 37.1(9) . . . . ? B4F B8F B9F B5F 38.5(9) . . . . ? B3F B8F B9F B5F 1.1(14) . . . . ? B12F B8F B9F B5F -100.6(9) . . . . ? B7F B8F B9F B5F -63.4(13) . . . . ? B4F B8F B9F B10F 100.9(10) . . . . ? B3F B8F B9F B10F 63.5(14) . . . . ? B12F B8F B9F B10F -38.1(8) . . . . ? B7F B8F B9F B10F -1.0(14) . . . . ? B3F B8F B9F B4F -37.4(10) . . . . ? B12F B8F B9F B4F -139.1(9) . . . . ? B7F B8F B9F B4F -101.9(10) . . . . ? C1F B5F B9F B12F -60.1(12) . . . . ? B6F B5F B9F B12F 2.6(13) . . . . ? B10F B5F B9F B12F 37.8(10) . . . . ? B4F B5F B9F B12F -99.7(11) . . . . ? C1F B5F B9F B8F 2.2(13) . . . . ? B6F B5F B9F B8F 64.9(12) . . . . ? B10F B5F B9F B8F 100.1(11) . . . . ? B4F B5F B9F B8F -37.4(9) . . . . ? C1F B5F B9F B10F -97.9(11) . . . . ? B6F B5F B9F B10F -35.2(9) . . . . ? B4F B5F B9F B10F -137.4(11) . . . . ? C1F B5F B9F B4F 39.5(9) . . . . ? B6F B5F B9F B4F 102.2(11) . . . . ? B10F B5F B9F B4F 137.4(11) . . . . ? C1F B4F B9F B12F 63.3(12) . . . . ? B3F B4F B9F B12F 1.7(13) . . . . ? B8F B4F B9F B12F -36.1(9) . . . . ? B5F B4F B9F B12F 100.4(10) . . . . ? C1F B4F B9F B8F 99.4(10) . . . . ? B3F B4F B9F B8F 37.8(9) . . . . ? B5F B4F B9F B8F 136.4(10) . . . . ? C1F B4F B9F B5F -37.0(9) . . . . ? B3F B4F B9F B5F -98.7(11) . . . . ? B8F B4F B9F B5F -136.4(10) . . . . ? C1F B4F B9F B10F 0.8(14) . . . . ? B3F B4F B9F B10F -60.8(14) . . . . ? B8F B4F B9F B10F -98.6(11) . . . . ? B5F B4F B9F B10F 37.8(10) . . . . ? C1F B6F B10F B11F -98.0(11) . . . . ? B5F B6F B10F B11F -137.2(11) . . . . ? C2F B6F B10F B11F -39.7(10) . . . . ? C1F B6F B10F B12F -59.8(13) . . . . ? B5F B6F B10F B12F -99.1(10) . . . . ? C2F B6F B10F B12F -1.6(14) . . . . ? B11F B6F B10F B12F 38.1(10) . . . . ? C1F B6F B10F B5F 39.3(9) . . . . ? C2F B6F B10F B5F 97.5(11) . . . . ? B11F B6F B10F B5F 137.2(11) . . . . ? C1F B6F B10F B9F 4.0(14) . . . . ? B5F B6F B10F B9F -35.3(10) . . . . ? C2F B6F B10F B9F 62.2(14) . . . . ? B11F B6F B10F B9F 101.9(13) . . . . ? C1F B5F B10F B6F -40.7(9) . . . . ? B9F B5F B10F B6F -140.9(11) . . . . ? B4F B5F B10F B6F -102.9(11) . . . . ? C1F B5F B10F B11F -2.4(13) . . . . ? B6F B5F B10F B11F 38.3(10) . . . . ? B9F B5F B10F B11F -102.6(11) . . . . ? B4F B5F B10F B11F -64.6(12) . . . . ? C1F B5F B10F B12F 62.1(11) . . . . ? B6F B5F B10F B12F 102.9(11) . . . . ? B9F B5F B10F B12F -38.0(9) . . . . ? B4F B5F B10F B12F 0.0(13) . . . . ? C1F B5F B10F B9F 100.2(10) . . . . ? B6F B5F B10F B9F 140.9(11) . . . . ? B4F B5F B10F B9F 38.0(9) . . . . ? B12F B9F B10F B6F -102.0(12) . . . . ? B8F B9F B10F B6F -63.9(13) . . . . ? B5F B9F B10F B6F 35.1(10) . . . . ? B4F B9F B10F B6F -3.0(15) . . . . ? B12F B9F B10F B11F -37.6(8) . . . . ? B8F B9F B10F B11F 0.6(13) . . . . ? B5F B9F B10F B11F 99.5(11) . . . . ? B4F B9F B10F B11F 61.4(13) . . . . ? B8F B9F B10F B12F 38.1(9) . . . . ? B5F B9F B10F B12F 137.1(10) . . . . ? B4F B9F B10F B12F 99.0(11) . . . . ? B12F B9F B10F B5F -137.1(10) . . . . ? B8F B9F B10F B5F -99.0(10) . . . . ? B4F B9F B10F B5F -38.1(10) . . . . ? C1F C2F B11F B10F -4.6(14) . . . . ? B7F C2F B11F B10F 100.9(11) . . . . ? B3F C2F B11F B10F 62.1(15) . . . . ? B6F C2F B11F B10F -41.4(10) . . . . ? C1F C2F B11F B6F 36.8(9) . . . . ? B7F C2F B11F B6F 142.3(10) . . . . ? B3F C2F B11F B6F 103.5(13) . . . . ? C1F C2F B11F B7F -105.5(11) . . . . ? B3F C2F B11F B7F -38.8(11) . . . . ? B6F C2F B11F B7F -142.3(10) . . . . ? C1F C2F B11F B12F -66.1(13) . . . . ? B7F C2F B11F B12F 39.4(9) . . . . ? B3F C2F B11F B12F 0.5(16) . . . . ? B6F C2F B11F B12F -103.0(10) . . . . ? B6F B10F B11F C2F 42.2(9) . . . . ? B12F B10F B11F C2F -96.3(10) . . . . ? B5F B10F B11F C2F 4.3(14) . . . . ? B9F B10F B11F C2F -59.3(13) . . . . ? B12F B10F B11F B6F -138.4(9) . . . . ? B5F B10F B11F B6F -37.9(10) . . . . ? B9F B10F B11F B6F -101.5(10) . . . . ? B6F B10F B11F B7F 101.6(10) . . . . ? B12F B10F B11F B7F -36.9(8) . . . . ? B5F B10F B11F B7F 63.7(12) . . . . ? B9F B10F B11F B7F 0.1(12) . . . . ? B6F B10F B11F B12F 138.4(9) . . . . ? B5F B10F B11F B12F 100.6(10) . . . . ? B9F B10F B11F B12F 36.9(8) . . . . ? C1F B6F B11F C2F -34.4(9) . . . . ? B5F B6F B11F C2F -93.8(11) . . . . ? B10F B6F B11F C2F -132.4(11) . . . . ? C1F B6F B11F B10F 97.9(10) . . . . ? B5F B6F B11F B10F 38.6(10) . . . . ? C2F B6F B11F B10F 132.4(11) . . . . ? C1F B6F B11F B7F -1.8(12) . . . . ? B5F B6F B11F B7F -61.2(13) . . . . ? B10F B6F B11F B7F -99.8(11) . . . . ? C2F B6F B11F B7F 32.6(9) . . . . ? C1F B6F B11F B12F 61.1(12) . . . . ? B5F B6F B11F B12F 1.7(14) . . . . ? B10F B6F B11F B12F -36.8(9) . . . . ? C2F B6F B11F B12F 95.6(11) . . . . ? B8F B7F B11F C2F 96.7(11) . . . . ? B3F B7F B11F C2F 34.6(10) . . . . ? B12F B7F B11F C2F 134.2(10) . . . . ? C2F B7F B11F B10F -97.4(11) . . . . ? B8F B7F B11F B10F -0.7(13) . . . . ? B3F B7F B11F B10F -62.8(12) . . . . ? B12F B7F B11F B10F 36.8(8) . . . . ? C2F B7F B11F B6F -34.4(10) . . . . ? B8F B7F B11F B6F 62.3(12) . . . . ? B3F B7F B11F B6F 0.3(13) . . . . ? B12F B7F B11F B6F 99.9(10) . . . . ? C2F B7F B11F B12F -134.2(10) . . . . ? B8F B7F B11F B12F -37.5(9) . . . . ? B3F B7F B11F B12F -99.6(10) . . . . ? B4F B8F B12F B10F 1.3(13) . . . . ? B3F B8F B12F B10F -62.2(14) . . . . ? B7F B8F B12F B10F -100.1(10) . . . . ? B9F B8F B12F B10F 39.0(8) . . . . ? B4F B8F B12F B9F -37.7(10) . . . . ? B3F B8F B12F B9F -101.2(13) . . . . ? B7F B8F B12F B9F -139.1(9) . . . . ? B4F B8F B12F B7F 101.4(10) . . . . ? B3F B8F B12F B7F 37.9(10) . . . . ? B9F B8F B12F B7F 139.1(9) . . . . ? B4F B8F B12F B11F 63.8(13) . . . . ? B3F B8F B12F B11F 0.3(15) . . . . ? B7F B8F B12F B11F -37.6(10) . . . . ? B9F B8F B12F B11F 101.5(10) . . . . ? B6F B10F B12F B8F 62.3(12) . . . . ? B11F B10F B12F B8F 100.1(10) . . . . ? B5F B10F B12F B8F -0.8(13) . . . . ? B9F B10F B12F B8F -38.9(9) . . . . ? B6F B10F B12F B9F 101.2(10) . . . . ? B11F B10F B12F B9F 139.0(10) . . . . ? B5F B10F B12F B9F 38.1(9) . . . . ? B6F B10F B12F B7F -0.7(13) . . . . ? B11F B10F B12F B7F 37.1(9) . . . . ? B5F B10F B12F B7F -63.8(12) . . . . ? B9F B10F B12F B7F -101.9(10) . . . . ? B6F B10F B12F B11F -37.8(10) . . . . ? B5F B10F B12F B11F -100.8(11) . . . . ? B9F B10F B12F B11F -139.0(10) . . . . ? B5F B9F B12F B8F 98.7(10) . . . . ? B10F B9F B12F B8F 136.6(9) . . . . ? B4F B9F B12F B8F 35.3(8) . . . . ? B8F B9F B12F B10F -136.6(9) . . . . ? B5F B9F B12F B10F -37.9(9) . . . . ? B4F B9F B12F B10F -101.2(10) . . . . ? B8F B9F B12F B7F -36.6(8) . . . . ? B5F B9F B12F B7F 62.1(12) . . . . ? B10F B9F B12F B7F 100.0(10) . . . . ? B4F B9F B12F B7F -1.2(12) . . . . ? B8F B9F B12F B11F -100.2(10) . . . . ? B5F B9F B12F B11F -1.5(13) . . . . ? B10F B9F B12F B11F 36.4(9) . . . . ? B4F B9F B12F B11F -64.8(12) . . . . ? C2F B7F B12F B8F -98.1(10) . . . . ? B3F B7F B12F B8F -36.6(9) . . . . ? B11F B7F B12F B8F -137.7(10) . . . . ? C2F B7F B12F B10F 2.9(12) . . . . ? B8F B7F B12F B10F 101.0(10) . . . . ? B3F B7F B12F B10F 64.4(11) . . . . ? B11F B7F B12F B10F -36.7(9) . . . . ? C2F B7F B12F B9F -61.3(12) . . . . ? B8F B7F B12F B9F 36.9(10) . . . . ? B3F B7F B12F B9F 0.3(12) . . . . ? B11F B7F B12F B9F -100.9(10) . . . . ? C2F B7F B12F B11F 39.6(9) . . . . ? B8F B7F B12F B11F 137.7(10) . . . . ? B3F B7F B12F B11F 101.2(10) . . . . ? C2F B11F B12F B8F -0.5(14) . . . . ? B10F B11F B12F B8F -100.9(11) . . . . ? B6F B11F B12F B8F -64.0(14) . . . . ? B7F B11F B12F B8F 37.5(10) . . . . ? C2F B11F B12F B10F 100.4(12) . . . . ? B6F B11F B12F B10F 36.9(10) . . . . ? B7F B11F B12F B10F 138.4(10) . . . . ? C2F B11F B12F B9F 63.3(13) . . . . ? B10F B11F B12F B9F -37.1(9) . . . . ? B6F B11F B12F B9F -0.2(14) . . . . ? B7F B11F B12F B9F 101.3(10) . . . . ? C2F B11F B12F B7F -38.0(9) . . . . ? B10F B11F B12F B7F -138.4(10) . . . . ? B6F B11F B12F B7F -101.5(10) . . . . ? B4G C1G C2G B7G 0.2(8) . . . . ? B4G C1G C2G B7G -68.4(6) 6_565 . . . ? B3G C1G C2G B7G 40.1(6) . . . . ? B3G C1G C2G B7G -108.2(7) 6_565 . . . ? B4G C1G C2G B7G 68.4(6) . . . 6_565 ? B4G C1G C2G B7G -0.2(8) 6_565 . . 6_565 ? B3G C1G C2G B7G 108.2(7) . . . 6_565 ? B3G C1G C2G B7G -40.1(6) 6_565 . . 6_565 ? B4G C1G C2G B3G 108.5(7) . . . 6_565 ? B4G C1G C2G B3G 39.9(6) 6_565 . . 6_565 ? B3G C1G C2G B3G 148.3(9) . . . 6_565 ? B4G C1G C2G B3G -39.9(6) . . . . ? B4G C1G C2G B3G -108.5(7) 6_565 . . . ? B3G C1G C2G B3G -148.3(9) 6_565 . . . ? B4G C1G B3G C2G 138.2(8) . . . . ? B4G C1G B3G C2G 102.4(8) 6_565 . . . ? B3G C1G B3G C2G 31.2(9) 6_565 . . . ? C2G C1G B3G B8G -97.8(8) . . . . ? B4G C1G B3G B8G 40.3(6) . . . . ? B4G C1G B3G B8G 4.5(10) 6_565 . . . ? B3G C1G B3G B8G -66.7(11) 6_565 . . . ? C2G C1G B3G B4G -138.2(8) . . . . ? B4G C1G B3G B4G -35.8(6) 6_565 . . . ? B3G C1G B3G B4G -107.0(9) 6_565 . . . ? C2G C1G B3G B7G -35.6(7) . . . . ? B4G C1G B3G B7G 102.6(7) . . . . ? B4G C1G B3G B7G 66.8(9) 6_565 . . . ? B3G C1G B3G B7G -4.4(12) 6_565 . . . ? B7G C2G B3G C1G -138.0(8) . . . . ? B7G C2G B3G C1G -101.8(9) 6_565 . . . ? B3G C2G B3G C1G -30.6(9) 6_565 . . . ? C1G C2G B3G B8G 97.9(8) . . . . ? B7G C2G B3G B8G -40.0(7) . . . . ? B7G C2G B3G B8G -3.9(10) 6_565 . . . ? B3G C2G B3G B8G 67.3(11) 6_565 . . . ? C1G C2G B3G B4G 35.5(7) . . . . ? B7G C2G B3G B4G -102.5(7) . . . . ? B7G C2G B3G B4G -66.3(9) 6_565 . . . ? B3G C2G B3G B4G 4.9(12) 6_565 . . . ? C1G C2G B3G B7G 138.0(8) . . . . ? B7G C2G B3G B7G 36.1(7) 6_565 . . . ? B3G C2G B3G B7G 107.3(9) 6_565 . . . ? C2G C1G B4G B4G -104.3(6) . . . 6_565 ? B3G C1G B4G B4G -143.8(6) . . . 6_565 ? B3G C1G B4G B4G -35.8(5) 6_565 . . 6_565 ? C2G C1G B4G B9G -63.5(8) . . . . ? B4G C1G B4G B9G 40.8(8) 6_565 . . . ? B3G C1G B4G B9G -102.9(8) . . . . ? B3G C1G B4G B9G 5.1(10) 6_565 . . . ? C2G C1G B4G B8G -0.2(8) . . . . ? B4G C1G B4G B8G 104.1(6) 6_565 . . . ? B3G C1G B4G B8G -39.7(6) . . . . ? B3G C1G B4G B8G 68.3(9) 6_565 . . . ? C2G C1G B4G B3G 39.5(6) . . . . ? B4G C1G B4G B3G 143.8(6) 6_565 . . . ? B3G C1G B4G B3G 108.0(10) 6_565 . . . ? C2G B3G B4G C1G -34.9(7) . . . . ? B8G B3G B4G C1G -133.9(7) . . . . ? B7G B3G B4G C1G -94.9(8) . . . . ? C1G B3G B4G B4G 32.2(5) . . . 6_565 ? C2G B3G B4G B4G -2.7(7) . . . 6_565 ? B8G B3G B4G B4G -101.7(5) . . . 6_565 ? B7G B3G B4G B4G -62.8(7) . . . 6_565 ? C1G B3G B4G B9G 96.0(7) . . . . ? C2G B3G B4G B9G 61.1(8) . . . . ? B8G B3G B4G B9G -37.9(6) . . . . ? B7G B3G B4G B9G 1.1(9) . . . . ? C1G B3G B4G B8G 133.9(7) . . . . ? C2G B3G B4G B8G 99.0(7) . . . . ? B7G B3G B4G B8G 38.9(7) . . . . ? C1G C2G B7G B12G 63.3(8) . . . . ? B7G C2G B7G B12G -40.7(9) 6_565 . . . ? B3G C2G B7G B12G -4.3(11) 6_565 . . . ? B3G C2G B7G B12G 102.5(8) . . . . ? C1G C2G B7G B7G 104.0(6) . . . 6_565 ? B3G C2G B7G B7G 36.4(5) 6_565 . . 6_565 ? B3G C2G B7G B7G 143.2(6) . . . 6_565 ? C1G C2G B7G B8G -0.1(8) . . . . ? B7G C2G B7G B8G -104.1(6) 6_565 . . . ? B3G C2G B7G B8G -67.8(9) 6_565 . . . ? B3G C2G B7G B8G 39.1(6) . . . . ? C1G C2G B7G B3G -39.2(6) . . . . ? B7G C2G B7G B3G -143.2(6) 6_565 . . . ? B3G C2G B7G B3G -106.9(10) 6_565 . . . ? C1G B3G B7G C2G 35.0(7) . . . . ? B8G B3G B7G C2G 134.1(7) . . . . ? B4G B3G B7G C2G 95.1(8) . . . . ? C1G B3G B7G B12G -60.8(9) . . . . ? C2G B3G B7G B12G -95.8(7) . . . . ? B8G B3G B7G B12G 38.3(7) . . . . ? B4G B3G B7G B12G -0.7(10) . . . . ? C1G B3G B7G B7G 2.4(7) . . . 6_565 ? C2G B3G B7G B7G -32.6(5) . . . 6_565 ? B8G B3G B7G B7G 101.5(5) . . . 6_565 ? B4G B3G B7G B7G 62.5(7) . . . 6_565 ? C1G B3G B7G B8G -99.1(7) . . . . ? C2G B3G B7G B8G -134.1(7) . . . . ? B4G B3G B7G B8G -39.0(7) . . . . ? C1G B3G B8G B4G -39.0(6) . . . . ? C2G B3G B8G B4G -97.6(7) . . . . ? B7G B3G B8G B4G -136.4(7) . . . . ? C1G B3G B8G B7G 97.3(8) . . . . ? C2G B3G B8G B7G 38.8(6) . . . . ? B4G B3G B8G B7G 136.4(7) . . . . ? C1G B3G B8G B9G -2.0(10) . . . . ? C2G B3G B8G B9G -60.5(9) . . . . ? B4G B3G B8G B9G 37.1(8) . . . . ? B7G B3G B8G B9G -99.3(8) . . . . ? C1G B3G B8G B12G 60.2(9) . . . . ? C2G B3G B8G B12G 1.7(9) . . . . ? B4G B3G B8G B12G 99.3(8) . . . . ? B7G B3G B8G B12G -37.1(7) . . . . ? C1G B4G B8G B3G 39.7(6) . . . . ? B4G B4G B8G B3G 100.9(5) 6_565 . . . ? B9G B4G B8G B3G 138.2(8) . . . . ? C1G B4G B8G B7G 0.1(8) . . . . ? B4G B4G B8G B7G 61.3(6) 6_565 . . . ? B9G B4G B8G B7G 98.7(8) . . . . ? B3G B4G B8G B7G -39.6(7) . . . . ? C1G B4G B8G B9G -98.5(7) . . . . ? B4G B4G B8G B9G -37.4(6) 6_565 . . . ? B3G B4G B8G B9G -138.2(8) . . . . ? C1G B4G B8G B12G -61.6(8) . . . . ? B4G B4G B8G B12G -0.5(7) 6_565 . . . ? B9G B4G B8G B12G 36.9(8) . . . . ? B3G B4G B8G B12G -101.3(8) . . . . ? C2G B7G B8G B3G -39.2(6) . . . . ? B12G B7G B8G B3G -137.7(8) . . . . ? B7G B7G B8G B3G -100.4(5) 6_565 . . . ? C2G B7G B8G B4G 0.0(8) . . . . ? B12G B7G B8G B4G -98.5(7) . . . . ? B7G B7G B8G B4G -61.2(6) 6_565 . . . ? B3G B7G B8G B4G 39.2(7) . . . . ? C2G B7G B8G B9G 62.5(9) . . . . ? B12G B7G B8G B9G -36.0(8) . . . . ? B7G B7G B8G B9G 1.4(8) 6_565 . . . ? B3G B7G B8G B9G 101.8(9) . . . . ? C2G B7G B8G B12G 98.5(7) . . . . ? B7G B7G B8G B12G 37.3(5) 6_565 . . . ? B3G B7G B8G B12G 137.7(8) . . . . ? C1G B4G B9G B4G -40.0(8) . . . 6_565 ? B8G B4G B9G B4G -138.7(7) . . . 6_565 ? B3G B4G B9G B4G -101.7(6) . . . 6_565 ? C1G B4G B9G B12G 60.7(7) . . . . ? B4G B4G B9G B12G 100.7(6) 6_565 . . . ? B8G B4G B9G B12G -38.0(6) . . . . ? B3G B4G B9G B12G -1.0(8) . . . . ? C1G B4G B9G B8G 98.7(7) . . . . ? B4G B4G B9G B8G 138.7(7) 6_565 . . . ? B3G B4G B9G B8G 37.0(7) . . . . ? C1G B4G B9G B8G -3.4(11) . . . 6_565 ? B4G B4G B9G B8G 36.6(5) 6_565 . . 6_565 ? B8G B4G B9G B8G -102.1(11) . . . 6_565 ? B3G B4G B9G B8G -65.1(10) . . . 6_565 ? B3G B8G B9G B4G -37.5(7) . . . . ? B7G B8G B9G B4G -101.9(7) . . . . ? B12G B8G B9G B4G -137.8(8) . . . . ? B3G B8G B9G B4G -0.9(11) . . . 6_565 ? B4G B8G B9G B4G 36.7(7) . . . 6_565 ? B7G B8G B9G B4G -65.2(11) . . . 6_565 ? B12G B8G B9G B4G -101.1(10) . . . 6_565 ? B3G B8G B9G B12G 100.2(8) . . . . ? B4G B8G B9G B12G 137.8(8) . . . . ? B7G B8G B9G B12G 35.9(8) . . . . ? B3G B8G B9G B8G 62.1(12) . . . 6_565 ? B4G B8G B9G B8G 99.6(10) . . . 6_565 ? B7G B8G B9G B8G -2.3(13) . . . 6_565 ? B12G B8G B9G B8G -38.1(9) . . . 6_565 ? C2G B7G B12G B7G 40.1(8) . . . 6_565 ? B8G B7G B12G B7G 138.4(6) . . . 6_565 ? B3G B7G B12G B7G 101.4(7) . . . 6_565 ? C2G B7G B12G B9G -61.2(8) . . . . ? B7G B7G B12G B9G -101.3(6) 6_565 . . . ? B8G B7G B12G B9G 37.1(6) . . . . ? B3G B7G B12G B9G 0.1(9) . . . . ? C2G B7G B12G B8G 2.9(10) . . . 6_565 ? B7G B7G B12G B8G -37.2(5) 6_565 . . 6_565 ? B8G B7G B12G B8G 101.2(10) . . . 6_565 ? B3G B7G B12G B8G 64.2(10) . . . 6_565 ? C2G B7G B12G B8G -98.3(7) . . . . ? B7G B7G B12G B8G -138.4(6) 6_565 . . . ? B3G B7G B12G B8G -37.1(7) . . . . ? B4G B9G B12G B7G -63.6(6) . . . 6_565 ? B4G B9G B12G B7G -0.6(8) 6_565 . . 6_565 ? B8G B9G B12G B7G -101.0(8) . . . 6_565 ? B8G B9G B12G B7G 36.9(6) 6_565 . . 6_565 ? B4G B9G B12G B7G 0.6(8) . . . . ? B4G B9G B12G B7G 63.6(6) 6_565 . . . ? B8G B9G B12G B7G -36.9(6) . . . . ? B8G B9G B12G B7G 101.0(8) 6_565 . . . ? B4G B9G B12G B8G -100.5(8) . . . 6_565 ? B4G B9G B12G B8G -37.5(6) 6_565 . . 6_565 ? B8G B9G B12G B8G -138.0(10) . . . 6_565 ? B4G B9G B12G B8G 37.5(6) . . . . ? B4G B9G B12G B8G 100.5(8) 6_565 . . . ? B8G B9G B12G B8G 138.0(10) 6_565 . . . ? B3G B8G B12G B7G 0.8(10) . . . 6_565 ? B4G B8G B12G B7G 64.3(10) . . . 6_565 ? B7G B8G B12G B7G -37.4(7) . . . 6_565 ? B9G B8G B12G B7G 101.4(9) . . . 6_565 ? B3G B8G B12G B7G 38.2(7) . . . . ? B4G B8G B12G B7G 101.7(7) . . . . ? B9G B8G B12G B7G 138.9(9) . . . . ? B3G B8G B12G B9G -100.7(9) . . . . ? B4G B8G B12G B9G -37.1(8) . . . . ? B7G B8G B12G B9G -138.9(9) . . . . ? B3G B8G B12G B8G -62.8(11) . . . 6_565 ? B4G B8G B12G B8G 0.8(12) . . . 6_565 ? B7G B8G B12G B8G -101.0(9) . . . 6_565 ? B9G B8G B12G B8G 37.9(9) . . . 6_565 ? C56 C51 C52 C53 0.000(2) . . . . ? C57 C51 C52 C53 180.000(1) . . . . ? C51 C52 C53 C54 0.000(1) . . . . ? C52 C53 C54 C55 0.000(2) . . . . ? C53 C54 C55 C56 0.000(2) . . . . ? C54 C55 C56 C51 0.000(2) . . . . ? C52 C51 C56 C55 0.000(2) . . . . ? C57 C51 C56 C55 180.000(1) . . . . ? C66 C61 C62 C63 0.000(2) . . . . ? C67 C61 C62 C63 180.000(1) . . . . ? C61 C62 C63 C64 0.000(2) . . . . ? C62 C63 C64 C65 0.000(2) . . . . ? C63 C64 C65 C66 0.000(2) . . . . ? C62 C61 C66 C65 0.000(2) . . . . ? C67 C61 C66 C65 180.000(2) . . . . ? C64 C65 C66 C61 0.000(2) . . . . ? C66' C61' C62' C63' 0.000(3) . . . . ? C67' C61' C62' C63' 180.000(3) . . . . ? C61' C62' C63' C64' 0.000(2) . . . . ? C62' C63' C64' C65' 0.000(3) . . . . ? C63' C64' C65' C66' 0.000(3) . . . . ? C64' C65' C66' C61' 0.000(2) . . . . ? C62' C61' C66' C65' 0.000(2) . . . . ? C67' C61' C66' C65' 180.000(1) . . . . ? C72 C71 C72 C73 0.2(7) 2_656 . . . ? C71 C72 C73 C74 -0.5(12) . . . . ? C72 C73 C74 C73 0.2(6) . . . 2_656 ? C86 C81 C82 C83 -0.5(3) . . . . ? C81 C82 C83 C84 -0.5(3) . . . . ? C82 C83 C84 C85 0.8(6) . . . . ? C83 C84 C85 C86 -0.1(8) . . . . ? C84 C85 C86 C81 -0.8(8) . . . . ? C82 C81 C86 C85 1.1(6) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O2 0.85 1.85 2.698(4) 175.4 . O2 H2 O3 0.85 1.81 2.652(3) 172.9 . O3 H3 O4 0.85 1.74 2.594(3) 177.3 . O4 H4 O4 0.85 1.70 2.535(4) 166.5 6_565 O2 H2' O1 0.85 1.88 2.698(4) 161.5 . O3 H3' O2 0.85 1.81 2.652(3) 172.6 . O4 H4' O3 0.85 1.76 2.594(3) 165.2 . _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.046 _refine_diff_density_min -0.526 _refine_diff_density_rms 0.070