# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm #TrackingRef 'am090211.cif' _journal_coden_Cambridge 1350 # 1. SUBMISSION DETAILS _publ_contact_author_name 'Colin L. Raston' _publ_contact_author_address ; Chemistry Section, M313, School of Biomedical and Chemical Sciences, University of Western Australia, 35 Stirling Highway, Crawley, 6009, W.A., Australia ; _publ_contact_author_email clraston@cyllene.uwa.edu.au _publ_contact_author_fax '+618 6488 3045' _publ_contact_author_phone '+618 6488 8683' _publ_requested_coeditor_name ? # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_address 'Adam Martin' ; Chemistry Section, M313, School of Biomedical and Chemical Sciences, University of Western Australia, 35 Stirling Highway, Crawley, 6009, W.A., Australia ; 'Colin L. Raston' ; Chemistry Section, M313, School of Biomedical and Chemical Sciences, University of Western Australia, 35 Stirling Highway, Crawley, 6009, W.A., Australia ; 'Alexandre N. Sobolev' ; Chemistry Section, M313, School of Biomedical and Chemical Sciences, University of Western Australia, 35 Stirling Highway, Crawley, 6009, W.A., Australia ; # 4. TEXT _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Barbour, L. J. (2001). J. Supramol. Chem., 1, 189-191. Sheldrick, G.M. (2008). Acta Cryst., A64, 112-122. ; # 5. CHEMICAL DATA _publ_section_figure_captions ; ? #<< figure captions ; # Attachment 'am090303.cif' data_am090303 _database_code_depnum_ccdc_archive 'CCDC 755945' #TrackingRef 'am090303.cif' #============================================================================== # 6. CRYSTALLOGRAPHY _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '25, 26. 27. 28-tetratetrdecoxycalix(4)arene' _chemical_melting_point '338 - 340' _chemical_formula_moiety 'C84 H136 O4' _chemical_formula_sum 'C84 H136 O4' _chemical_formula_weight 1209.93 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 9.8440(2) _cell_length_b 19.4582(5) _cell_length_c 39.7503(9) _cell_angle_alpha 78.821(2) _cell_angle_beta 88.8704(19) _cell_angle_gamma 88.114(2) _cell_volume 7464.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 14100 _cell_measurement_theta_min 2.9079 _cell_measurement_theta_max 67.4844 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.077 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2688 _exptl_absorpt_coefficient_mu 0.475 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.8193 _exptl_absorpt_correction_T_max 0.9111 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire 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 70188 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_sigmaI/netI 0.0510 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 67.66 _reflns_number_total 26300 _reflns_number_gt 16399 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _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, 2008)' _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^)+(0.0811P)^2^+4.0420P] 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 26300 _refine_ls_number_parameters 1585 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1070 _refine_ls_R_factor_gt 0.0612 _refine_ls_wR_factor_ref 0.1881 _refine_ls_wR_factor_gt 0.1619 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _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 O1A O 0.37094(17) 0.62600(8) 0.38174(4) 0.0274(4) Uani 1 1 d . . . O2A O 0.69235(17) 0.62575(8) 0.39007(4) 0.0273(4) Uani 1 1 d . . . O3A O 0.85188(17) 0.49758(9) 0.36046(4) 0.0287(4) Uani 1 1 d . . . O4A O 0.52416(17) 0.48257(8) 0.36957(4) 0.0293(4) Uani 1 1 d . . . O1B O 0.65797(18) -0.01805(9) 0.36086(4) 0.0321(4) Uani 1 1 d . . . O2B O 0.82550(17) 0.10957(8) 0.39410(4) 0.0278(4) Uani 1 1 d . . . O3B O 1.14593(17) 0.12672(8) 0.38398(4) 0.0289(4) Uani 1 1 d . . . O4B O 0.99122(17) -0.02495(9) 0.36681(4) 0.0288(4) Uani 1 1 d . . . C1A C 0.5056(2) 0.68762(12) 0.43185(7) 0.0275(5) Uani 1 1 d . . . H1AA H 0.5005 0.7067 0.4069 0.033 Uiso 1 1 calc R . . H1AB H 0.4694 0.7240 0.4442 0.033 Uiso 1 1 calc R . . C2A C 0.9568(2) 0.56777(12) 0.41169(6) 0.0269(5) Uani 1 1 d . . . H2AA H 1.0531 0.5680 0.4184 0.032 Uiso 1 1 calc R . . H2AB H 0.9507 0.5869 0.3868 0.032 Uiso 1 1 calc R . . C3A C 0.7091(2) 0.36443(12) 0.37817(6) 0.0280(5) Uani 1 1 d . . . H3AA H 0.7474 0.3173 0.3768 0.034 Uiso 1 1 calc R . . H3AB H 0.7150 0.3943 0.3550 0.034 Uiso 1 1 calc R . . C4A C 0.2605(2) 0.48430(12) 0.39786(6) 0.0275(5) Uani 1 1 d . . . H4AA H 0.1634 0.4730 0.4019 0.033 Uiso 1 1 calc R . . H4AB H 0.2699 0.5135 0.3746 0.033 Uiso 1 1 calc R . . C20A C 0.7402(2) 0.63711(12) 0.42086(6) 0.0252(5) Uani 1 1 d . . . C21A C 0.6529(3) 0.66947(12) 0.44170(6) 0.0274(5) Uani 1 1 d . . . C22A C 0.7020(3) 0.68062(12) 0.47284(6) 0.0284(5) Uani 1 1 d . . . H22F H 0.6438 0.7018 0.4875 0.034 Uiso 1 1 calc R . . C23A C 0.8345(3) 0.66130(13) 0.48271(7) 0.0306(5) Uani 1 1 d . . . H23C H 0.8679 0.6714 0.5034 0.037 Uiso 1 1 calc R . . C24A C 0.9177(3) 0.62727(12) 0.46232(6) 0.0285(5) Uani 1 1 d . . . H24A H 1.0078 0.6133 0.4694 0.034 Uiso 1 1 calc R . . C25A C 0.8707(2) 0.61316(12) 0.43143(6) 0.0258(5) Uani 1 1 d . . . C30A C 0.8498(2) 0.46156(12) 0.39439(6) 0.0250(5) Uani 1 1 d . . . C31A C 0.9070(2) 0.49302(12) 0.41941(6) 0.0259(5) Uani 1 1 d . . . C32A C 0.9139(2) 0.45509(13) 0.45296(6) 0.0283(5) Uani 1 1 d . . . H32B H 0.9543 0.4752 0.4701 0.034 Uiso 1 1 calc R . . C33A C 0.8623(3) 0.38798(12) 0.46156(6) 0.0288(5) Uani 1 1 d . . . H33D H 0.8710 0.3618 0.4842 0.035 Uiso 1 1 calc R . . C34A C 0.7986(3) 0.35985(12) 0.43703(7) 0.0287(5) Uani 1 1 d . . . H34F H 0.7594 0.3151 0.4433 0.034 Uiso 1 1 calc R . . C35A C 0.7904(2) 0.39589(12) 0.40308(6) 0.0261(5) Uani 1 1 d . . . C40A C 0.4756(2) 0.41882(12) 0.38528(6) 0.0262(5) Uani 1 1 d . . . C41A C 0.5612(3) 0.35881(12) 0.38994(6) 0.0270(5) Uani 1 1 d . . . C42A C 0.5137(3) 0.29667(12) 0.40901(7) 0.0310(5) Uani 1 1 d . . . H42A H 0.5706 0.2556 0.4122 0.037 Uiso 1 1 calc R . . C43A C 0.3833(3) 0.29373(13) 0.42353(7) 0.0346(6) Uani 1 1 d . . . H43A H 0.3518 0.2510 0.4366 0.041 Uiso 1 1 calc R . . C44A C 0.2998(3) 0.35360(13) 0.41874(7) 0.0315(5) Uani 1 1 d . . . H44B H 0.2107 0.3513 0.4284 0.038 Uiso 1 1 calc R . . C45A C 0.3447(2) 0.41729(12) 0.39993(6) 0.0269(5) Uani 1 1 d . . . C50A C 0.3640(2) 0.59123(12) 0.41564(6) 0.0261(5) Uani 1 1 d . . . C51A C 0.3060(2) 0.52503(12) 0.42433(6) 0.0261(5) Uani 1 1 d . . . C52A C 0.2934(2) 0.49433(12) 0.45915(7) 0.0284(5) Uani 1 1 d . . . H52B H 0.2520 0.4502 0.4655 0.034 Uiso 1 1 calc R . . C53A C 0.3400(3) 0.52685(13) 0.48439(7) 0.0306(5) Uani 1 1 d . . . H53C H 0.3277 0.5062 0.5079 0.037 Uiso 1 1 calc R . . C54A C 0.4051(3) 0.59001(13) 0.47504(7) 0.0298(5) Uani 1 1 d . . . H54A H 0.4400 0.6116 0.4924 0.036 Uiso 1 1 calc R . . C55A C 0.4203(2) 0.62254(12) 0.44089(6) 0.0269(5) Uani 1 1 d . . . C11C C 0.2444(2) 0.65885(12) 0.36830(7) 0.0276(5) Uani 1 1 d . . . H11A H 0.1911 0.6754 0.3867 0.033 Uiso 1 1 calc R . . H11B H 0.1899 0.6247 0.3593 0.033 Uiso 1 1 calc R . . C12C C 0.2763(3) 0.72026(13) 0.33974(7) 0.0300(5) Uani 1 1 d . . . H12A H 0.3411 0.7041 0.3233 0.036 Uiso 1 1 calc R . . H12B H 0.3213 0.7564 0.3496 0.036 Uiso 1 1 calc R . . C13C C 0.1503(3) 0.75335(13) 0.32033(7) 0.0299(5) Uani 1 1 d . . . H13A H 0.1048 0.7175 0.3103 0.036 Uiso 1 1 calc R . . H13B H 0.0856 0.7702 0.3365 0.036 Uiso 1 1 calc R . . C14C C 0.1876(3) 0.81444(13) 0.29179(7) 0.0333(6) Uani 1 1 d . . . H14A H 0.2552 0.7974 0.2763 0.040 Uiso 1 1 calc R . . H14B H 0.2315 0.8503 0.3021 0.040 Uiso 1 1 calc R . . C15C C 0.0675(3) 0.84906(13) 0.27048(7) 0.0310(5) Uani 1 1 d . . . H15A H 0.0221 0.8132 0.2605 0.037 Uiso 1 1 calc R . . H15B H 0.0009 0.8676 0.2857 0.037 Uiso 1 1 calc R . . C16C C 0.1098(3) 0.90861(13) 0.24169(7) 0.0332(6) Uani 1 1 d . . . H16C H 0.1778 0.8900 0.2268 0.040 Uiso 1 1 calc R . . H16D H 0.1545 0.9444 0.2519 0.040 Uiso 1 1 calc R . . C17C C -0.0071(3) 0.94399(13) 0.21947(7) 0.0306(5) Uani 1 1 d . . . H17A H -0.0755 0.9625 0.2343 0.037 Uiso 1 1 calc R . . H17B H -0.0513 0.9084 0.2090 0.037 Uiso 1 1 calc R . . C18C C 0.0373(3) 1.00388(13) 0.19101(7) 0.0313(5) Uani 1 1 d . . . H18C H 0.0820 1.0393 0.2015 0.038 Uiso 1 1 calc R . . H18D H 0.1054 0.9853 0.1761 0.038 Uiso 1 1 calc R . . C19C C -0.0792(3) 1.03953(13) 0.16888(7) 0.0295(5) Uani 1 1 d . . . H19C H -0.1482 1.0573 0.1838 0.035 Uiso 1 1 calc R . . H19D H -0.1226 1.0044 0.1580 0.035 Uiso 1 1 calc R . . C20C C -0.0343(3) 1.10042(13) 0.14090(7) 0.0306(5) Uani 1 1 d . . . H20A H 0.0109 1.1351 0.1518 0.037 Uiso 1 1 calc R . . H20B H 0.0333 1.0825 0.1257 0.037 Uiso 1 1 calc R . . C21C C -0.1516(3) 1.13705(13) 0.11923(7) 0.0295(5) Uani 1 1 d . . . H21A H -0.2198 1.1545 0.1345 0.035 Uiso 1 1 calc R . . H21B H -0.1961 1.1026 0.1081 0.035 Uiso 1 1 calc R . . C22C C -0.1063(3) 1.19838(13) 0.09167(7) 0.0321(5) Uani 1 1 d . . . H22D H -0.0618 1.2327 0.1029 0.039 Uiso 1 1 calc R . . H22E H -0.0377 1.1808 0.0766 0.039 Uiso 1 1 calc R . . C23C C -0.2216(3) 1.23574(14) 0.06962(7) 0.0348(6) Uani 1 1 d . . . H23A H -0.2884 1.2554 0.0844 0.042 Uiso 1 1 calc R . . H23B H -0.2684 1.2014 0.0589 0.042 Uiso 1 1 calc R . . C24C C -0.1700(3) 1.29479(16) 0.04156(8) 0.0445(7) Uani 1 1 d . . . H24F H -0.2468 1.3175 0.0280 0.067 Uiso 1 1 calc R . . H24G H -0.1050 1.2754 0.0266 0.067 Uiso 1 1 calc R . . H24H H -0.1250 1.3293 0.0521 0.067 Uiso 1 1 calc R . . C31C C 0.7570(2) 0.66581(13) 0.35980(6) 0.0277(5) Uani 1 1 d . . . H31C H 0.7995 0.6336 0.3459 0.033 Uiso 1 1 calc R . . H31D H 0.8291 0.6944 0.3667 0.033 Uiso 1 1 calc R . . C32C C 0.6517(3) 0.71307(13) 0.33885(7) 0.0309(5) Uani 1 1 d . . . H32E H 0.6049 0.7422 0.3536 0.037 Uiso 1 1 calc R . . H32F H 0.5828 0.6837 0.3312 0.037 Uiso 1 1 calc R . . C33C C 0.7114(3) 0.76125(13) 0.30738(6) 0.0284(5) Uani 1 1 d . . . H33E H 0.7714 0.7950 0.3149 0.034 Uiso 1 1 calc R . . H33F H 0.7672 0.7329 0.2938 0.034 Uiso 1 1 calc R . . C34C C 0.5997(3) 0.80137(13) 0.28478(7) 0.0295(5) Uani 1 1 d . . . H34B H 0.5505 0.7677 0.2741 0.035 Uiso 1 1 calc R . . H34C H 0.5339 0.8217 0.2996 0.035 Uiso 1 1 calc R . . C35C C 0.6494(3) 0.86000(13) 0.25647(6) 0.0292(5) Uani 1 1 d . . . H35C H 0.7150 0.8401 0.2415 0.035 Uiso 1 1 calc R . . H35D H 0.6975 0.8944 0.2669 0.035 Uiso 1 1 calc R . . C36C C 0.5327(3) 0.89770(13) 0.23468(7) 0.0300(5) Uani 1 1 d . . . H36A H 0.4891 0.8638 0.2230 0.036 Uiso 1 1 calc R . . H36B H 0.4636 0.9140 0.2500 0.036 Uiso 1 1 calc R . . C37C C 0.5765(3) 0.96037(13) 0.20771(6) 0.0289(5) Uani 1 1 d . . . H37C H 0.6449 0.9442 0.1921 0.035 Uiso 1 1 calc R . . H37D H 0.6203 0.9944 0.2193 0.035 Uiso 1 1 calc R . . C38C C 0.4574(3) 0.99722(13) 0.18650(7) 0.0296(5) Uani 1 1 d . . . H38A H 0.4141 0.9631 0.1749 0.035 Uiso 1 1 calc R . . H38B H 0.3889 1.0130 0.2022 0.035 Uiso 1 1 calc R . . C39C C 0.4996(3) 1.06033(13) 0.15952(7) 0.0297(5) Uani 1 1 d . . . H39A H 0.5425 1.0945 0.1712 0.036 Uiso 1 1 calc R . . H39B H 0.5686 1.0446 0.1440 0.036 Uiso 1 1 calc R . . C40C C 0.3815(3) 1.09683(13) 0.13823(7) 0.0307(5) Uani 1 1 d . . . H40A H 0.3126 1.1126 0.1538 0.037 Uiso 1 1 calc R . . H40B H 0.3385 1.0626 0.1266 0.037 Uiso 1 1 calc R . . C41C C 0.4240(3) 1.15983(13) 0.11126(7) 0.0319(5) Uani 1 1 d . . . H41C H 0.4654 1.1943 0.1230 0.038 Uiso 1 1 calc R . . H41D H 0.4944 1.1441 0.0960 0.038 Uiso 1 1 calc R . . C42C C 0.3069(3) 1.19594(14) 0.08934(7) 0.0335(6) Uani 1 1 d . . . H42E H 0.2655 1.1615 0.0776 0.040 Uiso 1 1 calc R . . H42F H 0.2365 1.2117 0.1045 0.040 Uiso 1 1 calc R . . C43C C 0.3499(3) 1.25872(15) 0.06251(7) 0.0379(6) Uani 1 1 d . . . H43D H 0.4215 1.2433 0.0475 0.045 Uiso 1 1 calc R . . H43E H 0.3894 1.2937 0.0742 0.045 Uiso 1 1 calc R . . C44C C 0.2322(3) 1.29336(16) 0.04033(8) 0.0458(7) Uani 1 1 d . . . H44C H 0.2654 1.3333 0.0236 0.069 Uiso 1 1 calc R . . H44D H 0.1618 1.3098 0.0549 0.069 Uiso 1 1 calc R . . H44E H 0.1939 1.2593 0.0282 0.069 Uiso 1 1 calc R . . C51C C 0.9524(3) 0.47107(13) 0.33926(7) 0.0306(5) Uani 1 1 d . . . H51A H 0.9161 0.4312 0.3305 0.037 Uiso 1 1 calc R . . H51B H 1.0341 0.4541 0.3529 0.037 Uiso 1 1 calc R . . C52C C 0.9903(3) 0.52895(14) 0.30948(7) 0.0327(6) Uani 1 1 d . . . H52C H 1.0619 0.5106 0.2955 0.039 Uiso 1 1 calc R . . H52D H 1.0291 0.5677 0.3187 0.039 Uiso 1 1 calc R . . C53C C 0.8716(3) 0.55825(14) 0.28633(7) 0.0310(5) Uani 1 1 d . . . H53A H 0.7989 0.5757 0.3004 0.037 Uiso 1 1 calc R . . H53B H 0.8342 0.5199 0.2765 0.037 Uiso 1 1 calc R . . C54C C 0.9115(3) 0.61766(14) 0.25708(7) 0.0321(6) Uani 1 1 d . . . H54B H 0.9548 0.6545 0.2668 0.039 Uiso 1 1 calc R . . H54C H 0.9796 0.5993 0.2421 0.039 Uiso 1 1 calc R . . C55C C 0.7914(3) 0.65047(14) 0.23530(7) 0.0319(5) Uani 1 1 d . . . H55A H 0.7212 0.6666 0.2504 0.038 Uiso 1 1 calc R . . H55B H 0.7511 0.6142 0.2246 0.038 Uiso 1 1 calc R . . C56C C 0.8300(3) 0.71231(14) 0.20717(7) 0.0318(5) Uani 1 1 d . . . H56A H 0.8974 0.6958 0.1915 0.038 Uiso 1 1 calc R . . H56B H 0.8738 0.7478 0.2178 0.038 Uiso 1 1 calc R . . C57C C 0.7090(3) 0.74704(14) 0.18625(7) 0.0321(6) Uani 1 1 d . . . H57A H 0.6658 0.7117 0.1754 0.039 Uiso 1 1 calc R . . H57B H 0.6411 0.7631 0.2020 0.039 Uiso 1 1 calc R . . C58C C 0.7473(3) 0.80926(14) 0.15840(7) 0.0332(6) Uani 1 1 d . . . H58C H 0.8145 0.7931 0.1425 0.040 Uiso 1 1 calc R . . H58D H 0.7912 0.8444 0.1692 0.040 Uiso 1 1 calc R . . C59C C 0.6255(3) 0.84421(14) 0.13778(7) 0.0322(6) Uani 1 1 d . . . H59A H 0.5809 0.8089 0.1273 0.039 Uiso 1 1 calc R . . H59B H 0.5589 0.8609 0.1536 0.039 Uiso 1 1 calc R . . C60C C 0.6636(3) 0.90587(14) 0.10961(7) 0.0340(6) Uani 1 1 d . . . H60C H 0.7295 0.8891 0.0936 0.041 Uiso 1 1 calc R . . H60D H 0.7090 0.9410 0.1201 0.041 Uiso 1 1 calc R . . C61C C 0.5416(3) 0.94120(14) 0.08924(7) 0.0345(6) Uani 1 1 d . . . H61A H 0.4750 0.9572 0.1053 0.041 Uiso 1 1 calc R . . H61B H 0.4972 0.9062 0.0784 0.041 Uiso 1 1 calc R . . C62C C 0.5789(3) 1.00386(14) 0.06134(7) 0.0366(6) Uani 1 1 d . . . H62C H 0.6283 1.0376 0.0719 0.044 Uiso 1 1 calc R . . H62D H 0.6410 0.9875 0.0444 0.044 Uiso 1 1 calc R . . C63C C 0.4557(3) 1.04123(15) 0.04269(8) 0.0410(7) Uani 1 1 d . . . H63A H 0.3928 1.0569 0.0596 0.049 Uiso 1 1 calc R . . H63B H 0.4073 1.0078 0.0317 0.049 Uiso 1 1 calc R . . C64C C 0.4934(4) 1.10444(16) 0.01539(8) 0.0514(8) Uani 1 1 d . . . H64D H 0.4108 1.1265 0.0042 0.077 Uiso 1 1 calc R . . H64E H 0.5542 1.0891 -0.0017 0.077 Uiso 1 1 calc R . . H64F H 0.5396 1.1383 0.0262 0.077 Uiso 1 1 calc R . . C71C C 0.5373(3) 0.49790(15) 0.33330(7) 0.0389(6) Uani 1 1 d . . . H71C H 0.5546 0.4535 0.3250 0.047 Uiso 1 1 calc R . . H71D H 0.6174 0.5274 0.3269 0.047 Uiso 1 1 calc R . . C72C C 0.4146(3) 0.53515(15) 0.31538(7) 0.0362(6) Uani 1 1 d . . . H72C H 0.3761 0.5686 0.3292 0.043 Uiso 1 1 calc R . . H72D H 0.3447 0.5003 0.3141 0.043 Uiso 1 1 calc R . . C73C C 0.4456(3) 0.57465(14) 0.27945(7) 0.0330(6) Uani 1 1 d . . . H73C H 0.4846 0.5411 0.2658 0.040 Uiso 1 1 calc R . . H73D H 0.5158 0.6093 0.2808 0.040 Uiso 1 1 calc R . . C74C C 0.3241(3) 0.61267(15) 0.26068(7) 0.0358(6) Uani 1 1 d . . . H74C H 0.2699 0.6358 0.2768 0.043 Uiso 1 1 calc R . . H74D H 0.2661 0.5778 0.2534 0.043 Uiso 1 1 calc R . . C75C C 0.3609(3) 0.66735(14) 0.22945(7) 0.0319(5) Uani 1 1 d . . . H75C H 0.4191 0.7021 0.2368 0.038 Uiso 1 1 calc R . . H75D H 0.4152 0.6441 0.2134 0.038 Uiso 1 1 calc R . . C76C C 0.2408(3) 0.70575(14) 0.21046(7) 0.0338(6) Uani 1 1 d . . . H76C H 0.1822 0.7258 0.2269 0.041 Uiso 1 1 calc R . . H76D H 0.1867 0.6716 0.2013 0.041 Uiso 1 1 calc R . . C77C C 0.2797(3) 0.76441(14) 0.18094(7) 0.0329(6) Uani 1 1 d . . . H77C H 0.3319 0.7990 0.1902 0.039 Uiso 1 1 calc R . . H77D H 0.3402 0.7445 0.1649 0.039 Uiso 1 1 calc R . . C78C C 0.1602(3) 0.80216(14) 0.16115(7) 0.0337(6) Uani 1 1 d . . . H78C H 0.0988 0.8215 0.1773 0.040 Uiso 1 1 calc R . . H78D H 0.1088 0.7677 0.1515 0.040 Uiso 1 1 calc R . . C79C C 0.2000(3) 0.86141(14) 0.13209(7) 0.0347(6) Uani 1 1 d . . . H79C H 0.2499 0.8962 0.1418 0.042 Uiso 1 1 calc R . . H79D H 0.2628 0.8422 0.1162 0.042 Uiso 1 1 calc R . . C80C C 0.0808(3) 0.89849(14) 0.11180(7) 0.0349(6) Uani 1 1 d . . . H80C H 0.0175 0.9173 0.1277 0.042 Uiso 1 1 calc R . . H80D H 0.0314 0.8637 0.1019 0.042 Uiso 1 1 calc R . . C81C C 0.1204(3) 0.95815(14) 0.08299(7) 0.0361(6) Uani 1 1 d . . . H81A H 0.1709 0.9926 0.0928 0.043 Uiso 1 1 calc R . . H81B H 0.1827 0.9393 0.0669 0.043 Uiso 1 1 calc R . . C82C C 0.0014(3) 0.99581(14) 0.06304(7) 0.0366(6) Uani 1 1 d . . . H82C H -0.0452 0.9620 0.0519 0.044 Uiso 1 1 calc R . . H82D H -0.0640 1.0116 0.0794 0.044 Uiso 1 1 calc R . . C83C C 0.0383(3) 1.05852(15) 0.03583(8) 0.0437(7) Uani 1 1 d . . . H83C H 0.1021 1.0428 0.0191 0.052 Uiso 1 1 calc R . . H83D H 0.0859 1.0923 0.0468 0.052 Uiso 1 1 calc R . . C84C C -0.0839(3) 1.09568(16) 0.01677(8) 0.0481(7) Uani 1 1 d . . . H84D H -0.0535 1.1356 -0.0004 0.072 Uiso 1 1 calc R . . H84E H -0.1467 1.1124 0.0331 0.072 Uiso 1 1 calc R . . H84F H -0.1303 1.0630 0.0053 0.072 Uiso 1 1 calc R . . C1B C 0.5625(3) 0.06014(12) 0.41128(7) 0.0289(5) Uani 1 1 d . . . H1BA H 0.5756 0.0785 0.3864 0.035 Uiso 1 1 calc R . . H1BB H 0.4638 0.0611 0.4165 0.035 Uiso 1 1 calc R . . C2B C 0.9891(3) 0.18138(12) 0.43693(7) 0.0296(5) Uani 1 1 d . . . H2BA H 1.0016 0.2055 0.4128 0.035 Uiso 1 1 calc R . . H2BB H 1.0172 0.2134 0.4519 0.035 Uiso 1 1 calc R . . C3B C 1.2615(2) -0.01365(12) 0.39513(7) 0.0291(5) Uani 1 1 d . . . H3BA H 1.2464 0.0181 0.3728 0.035 Uiso 1 1 calc R . . H3BB H 1.3606 -0.0226 0.3979 0.035 Uiso 1 1 calc R . . C4B C 0.8396(3) -0.14436(13) 0.37952(7) 0.0304(5) Uani 1 1 d . . . H4BA H 0.8110 -0.1925 0.3792 0.036 Uiso 1 1 calc R . . H4BB H 0.8297 -0.1161 0.3561 0.036 Uiso 1 1 calc R . . C20B C 0.7660(2) 0.12906(12) 0.42268(6) 0.0256(5) Uani 1 1 d . . . C21B C 0.6338(3) 0.10644(12) 0.43161(7) 0.0284(5) Uani 1 1 d . . . C22B C 0.5724(3) 0.12323(12) 0.46091(7) 0.0306(5) Uani 1 1 d . . . H22A H 0.4823 0.1090 0.4670 0.037 Uiso 1 1 calc R . . C23B C 0.6409(3) 0.16034(13) 0.48134(7) 0.0332(6) Uani 1 1 d . . . H23F H 0.5971 0.1727 0.5009 0.040 Uiso 1 1 calc R . . C24B C 0.7742(3) 0.17948(12) 0.47306(7) 0.0316(6) Uani 1 1 d . . . H24B H 0.8218 0.2032 0.4877 0.038 Uiso 1 1 calc R . . C25B C 0.8394(3) 0.16468(12) 0.44371(7) 0.0296(5) Uani 1 1 d . . . C30B C 1.1419(2) 0.08713(12) 0.41730(6) 0.0274(5) Uani 1 1 d . . . C31B C 1.0785(2) 0.11482(12) 0.44371(7) 0.0287(5) Uani 1 1 d . . . C32B C 1.0920(3) 0.07835(13) 0.47729(7) 0.0313(5) Uani 1 1 d . . . H32A H 1.0524 0.0974 0.4956 0.038 Uiso 1 1 calc R . . C33B C 1.1629(3) 0.01428(14) 0.48439(7) 0.0334(6) Uani 1 1 d . . . H33C H 1.1747 -0.0095 0.5074 0.040 Uiso 1 1 calc R . . C34B C 1.2160(3) -0.01437(13) 0.45767(7) 0.0307(5) Uani 1 1 d . . . H34A H 1.2604 -0.0592 0.4625 0.037 Uiso 1 1 calc R . . C35B C 1.2058(2) 0.02098(12) 0.42388(6) 0.0268(5) Uani 1 1 d . . . C40B C 1.0603(2) -0.08464(12) 0.38350(6) 0.0268(5) Uani 1 1 d . . . C41B C 1.1917(3) -0.08231(13) 0.39566(6) 0.0289(5) Uani 1 1 d . . . C42B C 1.2530(3) -0.14524(13) 0.41273(7) 0.0324(6) Uani 1 1 d . . . H42B H 1.3441 -0.1454 0.4202 0.039 Uiso 1 1 calc R . . C43B C 1.1830(3) -0.20697(13) 0.41891(7) 0.0339(6) Uani 1 1 d . . . H43F H 1.2259 -0.2492 0.4304 0.041 Uiso 1 1 calc R . . C44B C 1.0490(3) -0.20685(13) 0.40812(7) 0.0313(5) Uani 1 1 d . . . H44A H 0.9998 -0.2489 0.4132 0.038 Uiso 1 1 calc R . . C45B C 0.9868(3) -0.14618(13) 0.39015(6) 0.0280(5) Uani 1 1 d . . . C50B C 0.6750(2) -0.04913(12) 0.39505(6) 0.0259(5) Uani 1 1 d . . . C51B C 0.7490(2) -0.11249(12) 0.40455(6) 0.0263(5) Uani 1 1 d . . . C52B C 0.7479(3) -0.14549(12) 0.43890(7) 0.0294(5) Uani 1 1 d . . . H52A H 0.7952 -0.1892 0.4456 0.035 Uiso 1 1 calc R . . C53B C 0.6793(3) -0.11600(13) 0.46356(7) 0.0297(5) Uani 1 1 d . . . H53D H 0.6737 -0.1407 0.4866 0.036 Uiso 1 1 calc R . . C54B C 0.6187(3) -0.04960(13) 0.45409(7) 0.0295(5) Uani 1 1 d . . . H54D H 0.5770 -0.0275 0.4711 0.035 Uiso 1 1 calc R . . C55B C 0.6183(2) -0.01510(12) 0.42004(6) 0.0258(5) Uani 1 1 d . . . C11D C 0.5974(3) -0.06226(14) 0.34027(7) 0.0355(6) Uani 1 1 d . . . H11C H 0.5701 -0.1066 0.3552 0.043 Uiso 1 1 calc R . . H11D H 0.6653 -0.0739 0.3234 0.043 Uiso 1 1 calc R . . C12D C 0.4742(3) -0.02645(14) 0.32154(7) 0.0353(6) Uani 1 1 d . . . H12C H 0.4074 -0.0145 0.3386 0.042 Uiso 1 1 calc R . . H12D H 0.4314 -0.0599 0.3094 0.042 Uiso 1 1 calc R . . C13D C 0.5049(3) 0.03967(15) 0.29578(7) 0.0361(6) Uani 1 1 d . . . H13C H 0.5760 0.0287 0.2795 0.043 Uiso 1 1 calc R . . H13D H 0.5414 0.0746 0.3080 0.043 Uiso 1 1 calc R . . C14D C 0.3799(3) 0.07182(14) 0.27555(7) 0.0342(6) Uani 1 1 d . . . H14C H 0.3410 0.0362 0.2641 0.041 Uiso 1 1 calc R . . H14D H 0.3103 0.0848 0.2917 0.041 Uiso 1 1 calc R . . C15D C 0.4124(3) 0.13631(14) 0.24870(7) 0.0327(6) Uani 1 1 d . . . H15C H 0.4509 0.1717 0.2603 0.039 Uiso 1 1 calc R . . H15D H 0.4833 0.1231 0.2329 0.039 Uiso 1 1 calc R . . C16D C 0.2917(3) 0.16961(13) 0.22769(7) 0.0317(5) Uani 1 1 d . . . H16A H 0.2216 0.1843 0.2433 0.038 Uiso 1 1 calc R . . H16B H 0.2516 0.1341 0.2164 0.038 Uiso 1 1 calc R . . C17D C 0.3290(3) 0.23306(13) 0.20041(7) 0.0318(6) Uani 1 1 d . . . H17C H 0.3690 0.2684 0.2118 0.038 Uiso 1 1 calc R . . H17D H 0.3996 0.2183 0.1850 0.038 Uiso 1 1 calc R . . C18D C 0.2097(3) 0.26729(13) 0.17884(7) 0.0319(6) Uani 1 1 d . . . H18A H 0.1398 0.2831 0.1941 0.038 Uiso 1 1 calc R . . H18B H 0.1687 0.2319 0.1676 0.038 Uiso 1 1 calc R . . C19D C 0.2503(3) 0.32973(13) 0.15138(7) 0.0318(5) Uani 1 1 d . . . H19A H 0.3208 0.3139 0.1363 0.038 Uiso 1 1 calc R . . H19B H 0.2911 0.3651 0.1627 0.038 Uiso 1 1 calc R . . C20D C 0.1322(3) 0.36448(13) 0.12938(7) 0.0325(6) Uani 1 1 d . . . H20C H 0.0912 0.3292 0.1181 0.039 Uiso 1 1 calc R . . H20D H 0.0619 0.3806 0.1445 0.039 Uiso 1 1 calc R . . C21D C 0.1737(3) 0.42658(13) 0.10198(7) 0.0326(6) Uani 1 1 d . . . H21C H 0.2434 0.4104 0.0868 0.039 Uiso 1 1 calc R . . H21D H 0.2157 0.4616 0.1132 0.039 Uiso 1 1 calc R . . C22D C 0.0556(3) 0.46201(14) 0.08015(7) 0.0336(6) Uani 1 1 d . . . H22B H 0.0128 0.4268 0.0691 0.040 Uiso 1 1 calc R . . H22C H -0.0135 0.4788 0.0953 0.040 Uiso 1 1 calc R . . C23D C 0.0975(3) 0.52363(15) 0.05237(7) 0.0392(6) Uani 1 1 d . . . H23D H 0.1635 0.5066 0.0365 0.047 Uiso 1 1 calc R . . H23E H 0.1434 0.5581 0.0632 0.047 Uiso 1 1 calc R . . C24D C -0.0231(3) 0.55999(16) 0.03182(8) 0.0443(7) Uani 1 1 d . . . H24C H 0.0092 0.5990 0.0144 0.066 Uiso 1 1 calc R . . H24D H -0.0880 0.5779 0.0473 0.066 Uiso 1 1 calc R . . H24E H -0.0678 0.5264 0.0206 0.066 Uiso 1 1 calc R . . C31D C 0.8469(3) 0.16507(13) 0.36522(6) 0.0278(5) Uani 1 1 d . . . H31A H 0.9151 0.1486 0.3497 0.033 Uiso 1 1 calc R . . H31B H 0.8860 0.2049 0.3735 0.033 Uiso 1 1 calc R . . C32D C 0.7209(3) 0.19145(12) 0.34472(6) 0.0273(5) Uani 1 1 d . . . H32C H 0.6519 0.2091 0.3597 0.033 Uiso 1 1 calc R . . H32D H 0.6815 0.1527 0.3356 0.033 Uiso 1 1 calc R . . C33D C 0.7600(2) 0.25047(12) 0.31504(6) 0.0276(5) Uani 1 1 d . . . H33A H 0.8137 0.2847 0.3242 0.033 Uiso 1 1 calc R . . H33B H 0.8192 0.2304 0.2987 0.033 Uiso 1 1 calc R . . C34D C 0.6395(3) 0.28925(13) 0.29553(6) 0.0299(5) Uani 1 1 d . . . H34D H 0.5779 0.3079 0.3118 0.036 Uiso 1 1 calc R . . H34E H 0.5882 0.2559 0.2852 0.036 Uiso 1 1 calc R . . C35D C 0.6842(3) 0.34957(13) 0.26734(6) 0.0301(5) Uani 1 1 d . . . H35A H 0.7315 0.3840 0.2780 0.036 Uiso 1 1 calc R . . H35B H 0.7501 0.3311 0.2519 0.036 Uiso 1 1 calc R . . C36D C 0.5668(3) 0.38708(14) 0.24603(7) 0.0328(6) Uani 1 1 d . . . H36C H 0.5011 0.4058 0.2614 0.039 Uiso 1 1 calc R . . H36D H 0.5193 0.3527 0.2355 0.039 Uiso 1 1 calc R . . C37D C 0.6124(3) 0.44728(13) 0.21770(6) 0.0293(5) Uani 1 1 d . . . H37A H 0.6575 0.4824 0.2283 0.035 Uiso 1 1 calc R . . H37B H 0.6803 0.4288 0.2027 0.035 Uiso 1 1 calc R . . C38D C 0.4958(3) 0.48337(13) 0.19573(7) 0.0312(5) Uani 1 1 d . . . H38C H 0.4275 0.5014 0.2107 0.037 Uiso 1 1 calc R . . H38D H 0.4514 0.4484 0.1849 0.037 Uiso 1 1 calc R . . C39D C 0.5410(3) 0.54393(13) 0.16770(6) 0.0295(5) Uani 1 1 d . . . H39C H 0.6088 0.5259 0.1526 0.035 Uiso 1 1 calc R . . H39D H 0.5859 0.5788 0.1785 0.035 Uiso 1 1 calc R . . C40D C 0.4232(3) 0.58008(13) 0.14598(6) 0.0304(5) Uani 1 1 d . . . H40C H 0.3792 0.5452 0.1350 0.037 Uiso 1 1 calc R . . H40D H 0.3547 0.5973 0.1612 0.037 Uiso 1 1 calc R . . C41D C 0.4667(3) 0.64146(13) 0.11825(7) 0.0304(5) Uani 1 1 d . . . H41A H 0.5352 0.6243 0.1030 0.036 Uiso 1 1 calc R . . H41B H 0.5105 0.6764 0.1293 0.036 Uiso 1 1 calc R . . C42D C 0.3488(3) 0.67735(13) 0.09659(7) 0.0319(5) Uani 1 1 d . . . H42C H 0.3052 0.6423 0.0856 0.038 Uiso 1 1 calc R . . H42D H 0.2802 0.6942 0.1119 0.038 Uiso 1 1 calc R . . C43D C 0.3900(3) 0.73891(14) 0.06881(7) 0.0367(6) Uani 1 1 d . . . H43B H 0.4589 0.7224 0.0535 0.044 Uiso 1 1 calc R . . H43C H 0.4322 0.7745 0.0797 0.044 Uiso 1 1 calc R . . C44D C 0.2692(3) 0.77274(16) 0.04753(8) 0.0447(7) Uani 1 1 d . . . H44F H 0.3003 0.8119 0.0301 0.067 Uiso 1 1 calc R . . H44G H 0.2015 0.7900 0.0626 0.067 Uiso 1 1 calc R . . H44H H 0.2282 0.7379 0.0364 0.067 Uiso 1 1 calc R . . C51D C 1.2517(3) 0.17723(15) 0.38102(8) 0.0408(7) Uani 1 1 d . . . H51C H 1.3350 0.1540 0.3920 0.049 Uiso 1 1 calc R . . H51D H 1.2229 0.2148 0.3935 0.049 Uiso 1 1 calc R . . C52D C 1.2836(3) 0.20926(15) 0.34437(8) 0.0425(7) Uani 1 1 d . . . H52E H 1.3087 0.1711 0.3320 0.051 Uiso 1 1 calc R . . H52F H 1.3640 0.2387 0.3439 0.051 Uiso 1 1 calc R . . C53D C 1.1698(3) 0.25360(15) 0.32529(7) 0.0382(6) Uani 1 1 d . . . H53E H 1.1235 0.2810 0.3409 0.046 Uiso 1 1 calc R . . H53F H 1.1024 0.2223 0.3186 0.046 Uiso 1 1 calc R . . C54D C 1.2179(3) 0.30378(14) 0.29336(7) 0.0378(6) Uani 1 1 d . . . H54E H 1.2787 0.3378 0.3004 0.045 Uiso 1 1 calc R . . H54F H 1.2719 0.2768 0.2788 0.045 Uiso 1 1 calc R . . C55D C 1.1041(3) 0.34380(14) 0.27215(7) 0.0376(6) Uani 1 1 d . . . H55C H 1.0432 0.3658 0.2874 0.045 Uiso 1 1 calc R . . H55D H 1.0501 0.3101 0.2627 0.045 Uiso 1 1 calc R . . C56D C 1.1514(3) 0.40031(14) 0.24274(7) 0.0339(6) Uani 1 1 d . . . H56C H 1.2016 0.4353 0.2522 0.041 Uiso 1 1 calc R . . H56D H 1.2152 0.3788 0.2280 0.041 Uiso 1 1 calc R . . C57D C 1.0367(3) 0.43737(14) 0.22102(7) 0.0350(6) Uani 1 1 d . . . H57C H 0.9707 0.4567 0.2361 0.042 Uiso 1 1 calc R . . H57D H 0.9892 0.4025 0.2108 0.042 Uiso 1 1 calc R . . C58D C 1.0807(3) 0.49650(13) 0.19234(7) 0.0320(5) Uani 1 1 d . . . H58A H 1.1277 0.5317 0.2025 0.038 Uiso 1 1 calc R . . H58B H 1.1467 0.4773 0.1772 0.038 Uiso 1 1 calc R . . C59D C 0.9638(3) 0.53270(13) 0.17085(7) 0.0333(6) Uani 1 1 d . . . H59C H 0.8965 0.5505 0.1862 0.040 Uiso 1 1 calc R . . H59D H 0.9184 0.4976 0.1603 0.040 Uiso 1 1 calc R . . C60D C 1.0045(3) 0.59334(13) 0.14258(7) 0.0329(6) Uani 1 1 d . . . H60A H 1.0504 0.6284 0.1531 0.040 Uiso 1 1 calc R . . H60B H 1.0710 0.5756 0.1270 0.040 Uiso 1 1 calc R . . C61D C 0.8863(3) 0.62929(14) 0.12157(7) 0.0339(6) Uani 1 1 d . . . H61C H 0.8410 0.5942 0.1110 0.041 Uiso 1 1 calc R . . H61D H 0.8194 0.6465 0.1372 0.041 Uiso 1 1 calc R . . C62D C 0.9250(3) 0.69023(13) 0.09354(7) 0.0346(6) Uani 1 1 d . . . H62A H 0.9919 0.6731 0.0779 0.041 Uiso 1 1 calc R . . H62B H 0.9700 0.7254 0.1041 0.041 Uiso 1 1 calc R . . C63D C 0.8061(3) 0.72582(15) 0.07259(8) 0.0400(6) Uani 1 1 d . . . H63C H 0.7598 0.6905 0.0624 0.048 Uiso 1 1 calc R . . H63D H 0.7401 0.7440 0.0881 0.048 Uiso 1 1 calc R . . C64D C 0.8469(4) 0.78576(16) 0.04414(8) 0.0493(8) Uani 1 1 d . . . H64A H 0.7658 0.8064 0.0317 0.074 Uiso 1 1 calc R . . H64B H 0.9104 0.7681 0.0283 0.074 Uiso 1 1 calc R . . H64C H 0.8907 0.8216 0.0541 0.074 Uiso 1 1 calc R . . C71D C 1.0439(3) 0.01027(13) 0.33427(7) 0.0312(5) Uani 1 1 d . . . H71A H 1.1087 -0.0213 0.3248 0.037 Uiso 1 1 calc R . . H71B H 1.0927 0.0524 0.3372 0.037 Uiso 1 1 calc R . . C72D C 0.9264(3) 0.03137(13) 0.30994(6) 0.0298(5) Uani 1 1 d . . . H72A H 0.8494 0.0494 0.3225 0.036 Uiso 1 1 calc R . . H72B H 0.8959 -0.0105 0.3018 0.036 Uiso 1 1 calc R . . C73D C 0.9650(3) 0.08745(13) 0.27902(7) 0.0298(5) Uani 1 1 d . . . H73A H 1.0071 0.1265 0.2873 0.036 Uiso 1 1 calc R . . H73B H 1.0337 0.0672 0.2649 0.036 Uiso 1 1 calc R . . C74D C 0.8446(3) 0.11657(13) 0.25648(6) 0.0286(5) Uani 1 1 d . . . H74A H 0.7715 0.1322 0.2710 0.034 Uiso 1 1 calc R . . H74B H 0.8086 0.0786 0.2461 0.034 Uiso 1 1 calc R . . C75D C 0.8811(2) 0.17793(13) 0.22789(6) 0.0280(5) Uani 1 1 d . . . H75A H 0.9238 0.2141 0.2382 0.034 Uiso 1 1 calc R . . H75B H 0.9493 0.1613 0.2124 0.034 Uiso 1 1 calc R . . C76D C 0.7607(3) 0.21148(13) 0.20666(6) 0.0279(5) Uani 1 1 d . . . H76A H 0.6912 0.2270 0.2221 0.034 Uiso 1 1 calc R . . H76B H 0.7196 0.1758 0.1957 0.034 Uiso 1 1 calc R . . C77D C 0.7987(2) 0.27402(12) 0.17895(6) 0.0277(5) Uani 1 1 d . . . H77A H 0.8406 0.3094 0.1900 0.033 Uiso 1 1 calc R . . H77B H 0.8679 0.2583 0.1635 0.033 Uiso 1 1 calc R . . C78D C 0.6794(3) 0.30866(13) 0.15758(7) 0.0288(5) Uani 1 1 d . . . H78A H 0.6105 0.3250 0.1730 0.035 Uiso 1 1 calc R . . H78B H 0.6370 0.2733 0.1466 0.035 Uiso 1 1 calc R . . C79D C 0.7199(3) 0.37065(12) 0.12987(6) 0.0287(5) Uani 1 1 d . . . H79A H 0.7895 0.3544 0.1146 0.034 Uiso 1 1 calc R . . H79B H 0.7616 0.4061 0.1409 0.034 Uiso 1 1 calc R . . C80D C 0.6007(3) 0.40541(13) 0.10805(6) 0.0289(5) Uani 1 1 d . . . H80A H 0.5585 0.3700 0.0971 0.035 Uiso 1 1 calc R . . H80B H 0.5314 0.4222 0.1232 0.035 Uiso 1 1 calc R . . C81D C 0.6431(3) 0.46687(13) 0.08031(7) 0.0312(5) Uani 1 1 d . . . H81C H 0.7092 0.4496 0.0646 0.037 Uiso 1 1 calc R . . H81D H 0.6894 0.5011 0.0912 0.037 Uiso 1 1 calc R . . C82D C 0.5241(3) 0.50409(13) 0.05947(7) 0.0307(5) Uani 1 1 d . . . H82A H 0.4584 0.5219 0.0752 0.037 Uiso 1 1 calc R . . H82B H 0.4770 0.4698 0.0488 0.037 Uiso 1 1 calc R . . C83D C 0.5676(3) 0.56514(14) 0.03141(7) 0.0350(6) Uani 1 1 d . . . H83A H 0.6160 0.5991 0.0421 0.042 Uiso 1 1 calc R . . H83B H 0.6319 0.5472 0.0155 0.042 Uiso 1 1 calc R . . C84D C 0.4484(3) 0.60289(15) 0.01109(7) 0.0391(6) Uani 1 1 d . . . H84A H 0.4821 0.6414 -0.0064 0.059 Uiso 1 1 calc R . . H84B H 0.3852 0.6217 0.0266 0.059 Uiso 1 1 calc R . . H84C H 0.4013 0.5698 0.0000 0.059 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1A 0.0222(8) 0.0273(8) 0.0297(9) 0.0020(7) -0.0044(7) 0.0023(7) O2A 0.0258(9) 0.0252(8) 0.0290(9) 0.0002(7) -0.0043(7) -0.0021(7) O3A 0.0291(9) 0.0289(9) 0.0256(9) 0.0000(7) -0.0010(7) 0.0043(7) O4A 0.0274(9) 0.0232(8) 0.0342(9) 0.0017(7) -0.0010(7) 0.0014(7) O1B 0.0329(9) 0.0320(9) 0.0292(9) -0.0005(7) -0.0055(7) 0.0019(7) O2B 0.0279(9) 0.0223(8) 0.0317(9) -0.0020(7) -0.0003(7) 0.0023(7) O3B 0.0284(9) 0.0238(8) 0.0314(9) 0.0030(7) -0.0027(7) -0.0015(7) O4B 0.0276(9) 0.0254(8) 0.0302(9) 0.0019(7) -0.0016(7) 0.0058(7) C1A 0.0251(12) 0.0216(11) 0.0342(13) -0.0016(10) -0.0026(10) 0.0019(9) C2A 0.0213(12) 0.0280(12) 0.0287(12) 0.0013(10) -0.0035(9) -0.0002(9) C3A 0.0290(13) 0.0226(11) 0.0317(13) -0.0040(10) -0.0027(10) 0.0034(10) C4A 0.0209(12) 0.0276(12) 0.0317(13) -0.0002(10) -0.0012(10) -0.0004(9) C20A 0.0253(12) 0.0191(11) 0.0291(12) 0.0015(9) -0.0044(10) -0.0034(9) C21A 0.0276(13) 0.0186(11) 0.0335(13) 0.0012(9) -0.0021(10) -0.0008(9) C22A 0.0315(13) 0.0215(11) 0.0306(13) -0.0013(9) -0.0010(10) 0.0001(10) C23A 0.0351(14) 0.0254(12) 0.0301(13) -0.0007(10) -0.0064(11) -0.0053(10) C24A 0.0255(12) 0.0257(12) 0.0313(13) 0.0023(10) -0.0042(10) -0.0020(9) C25A 0.0257(12) 0.0191(11) 0.0299(13) 0.0023(9) -0.0015(10) -0.0029(9) C30A 0.0213(11) 0.0243(11) 0.0268(12) 0.0003(9) -0.0006(9) 0.0061(9) C31A 0.0178(11) 0.0240(11) 0.0339(13) -0.0014(10) 0.0000(9) 0.0037(9) C32A 0.0247(12) 0.0312(13) 0.0280(13) -0.0035(10) -0.0039(10) 0.0034(10) C33A 0.0297(13) 0.0249(12) 0.0288(13) 0.0020(10) -0.0038(10) 0.0024(10) C34A 0.0291(13) 0.0213(11) 0.0340(13) -0.0012(10) -0.0017(10) 0.0017(9) C35A 0.0235(12) 0.0257(12) 0.0282(12) -0.0041(10) -0.0015(9) 0.0069(9) C40A 0.0267(12) 0.0230(11) 0.0279(12) -0.0023(9) -0.0045(10) -0.0008(9) C41A 0.0292(13) 0.0217(11) 0.0311(13) -0.0075(10) -0.0064(10) 0.0003(9) C42A 0.0351(14) 0.0201(11) 0.0381(14) -0.0063(10) -0.0075(11) 0.0032(10) C43A 0.0403(15) 0.0244(12) 0.0375(14) -0.0012(10) -0.0033(12) -0.0053(11) C44A 0.0268(13) 0.0305(13) 0.0367(14) -0.0050(11) -0.0008(11) -0.0028(10) C45A 0.0266(12) 0.0235(12) 0.0305(13) -0.0046(10) -0.0053(10) -0.0010(10) C50A 0.0198(11) 0.0262(12) 0.0294(13) 0.0008(10) -0.0001(9) 0.0068(9) C51A 0.0187(11) 0.0249(12) 0.0326(13) -0.0013(10) -0.0008(9) 0.0049(9) C52A 0.0237(12) 0.0231(11) 0.0354(14) 0.0010(10) 0.0009(10) 0.0037(9) C53A 0.0260(13) 0.0305(13) 0.0310(13) 0.0039(10) 0.0006(10) 0.0037(10) C54A 0.0263(12) 0.0310(13) 0.0312(13) -0.0049(10) -0.0032(10) 0.0049(10) C55A 0.0193(11) 0.0243(12) 0.0350(13) -0.0014(10) 0.0009(10) 0.0061(9) C11C 0.0217(12) 0.0234(11) 0.0355(13) -0.0006(10) -0.0026(10) 0.0024(9) C12C 0.0277(13) 0.0253(12) 0.0338(13) 0.0027(10) -0.0058(10) 0.0006(10) C13C 0.0269(13) 0.0271(12) 0.0327(13) 0.0018(10) -0.0033(10) 0.0007(10) C14C 0.0265(13) 0.0304(13) 0.0388(15) 0.0045(11) -0.0061(11) -0.0026(10) C15C 0.0259(13) 0.0261(12) 0.0377(14) 0.0024(10) -0.0051(11) 0.0003(10) C16C 0.0284(13) 0.0297(13) 0.0378(14) 0.0034(11) -0.0066(11) -0.0013(10) C17C 0.0266(13) 0.0261(12) 0.0367(14) 0.0008(10) -0.0055(11) -0.0014(10) C18C 0.0280(13) 0.0287(13) 0.0346(14) 0.0008(10) -0.0054(11) -0.0019(10) C19C 0.0271(13) 0.0266(12) 0.0326(13) 0.0004(10) -0.0031(10) -0.0014(10) C20C 0.0299(13) 0.0286(12) 0.0313(13) -0.0004(10) -0.0038(10) -0.0020(10) C21C 0.0275(13) 0.0265(12) 0.0323(13) 0.0003(10) -0.0018(10) -0.0006(10) C22C 0.0319(13) 0.0305(13) 0.0316(13) 0.0000(10) -0.0048(11) -0.0009(10) C23C 0.0346(14) 0.0342(14) 0.0330(14) -0.0001(11) -0.0049(11) 0.0032(11) C24C 0.0446(17) 0.0415(16) 0.0411(16) 0.0075(13) -0.0100(13) 0.0033(13) C31C 0.0261(12) 0.0265(12) 0.0283(12) 0.0001(10) -0.0023(10) 0.0003(10) C32C 0.0262(13) 0.0298(13) 0.0334(14) 0.0026(10) -0.0041(10) -0.0027(10) C33C 0.0277(13) 0.0261(12) 0.0297(13) -0.0014(10) -0.0035(10) 0.0021(10) C34C 0.0259(12) 0.0288(12) 0.0319(13) -0.0006(10) -0.0029(10) -0.0021(10) C35C 0.0275(13) 0.0279(12) 0.0308(13) -0.0024(10) -0.0027(10) -0.0002(10) C36C 0.0302(13) 0.0277(12) 0.0300(13) 0.0003(10) -0.0031(10) -0.0023(10) C37C 0.0274(13) 0.0277(12) 0.0302(13) -0.0015(10) -0.0027(10) -0.0034(10) C38C 0.0274(13) 0.0277(12) 0.0313(13) 0.0004(10) -0.0042(10) -0.0022(10) C39C 0.0289(13) 0.0280(12) 0.0307(13) -0.0012(10) -0.0029(10) -0.0028(10) C40C 0.0285(13) 0.0304(13) 0.0311(13) -0.0005(10) -0.0026(10) -0.0010(10) C41C 0.0312(13) 0.0302(13) 0.0326(13) -0.0010(10) -0.0038(11) -0.0036(10) C42C 0.0327(14) 0.0318(13) 0.0347(14) -0.0030(11) -0.0026(11) -0.0013(11) C43C 0.0390(15) 0.0357(14) 0.0352(14) 0.0023(11) -0.0038(12) -0.0003(12) C44C 0.0463(17) 0.0429(16) 0.0430(17) 0.0041(13) -0.0062(13) 0.0031(13) C51C 0.0254(12) 0.0322(13) 0.0320(13) -0.0020(10) 0.0001(10) 0.0046(10) C52C 0.0301(13) 0.0383(14) 0.0280(13) -0.0021(11) 0.0002(10) 0.0008(11) C53C 0.0260(13) 0.0361(14) 0.0295(13) -0.0031(11) -0.0008(10) 0.0000(10) C54C 0.0287(13) 0.0374(14) 0.0288(13) -0.0033(11) -0.0019(10) 0.0024(11) C55C 0.0296(13) 0.0372(14) 0.0284(13) -0.0052(11) -0.0018(10) -0.0004(11) C56C 0.0317(14) 0.0332(13) 0.0295(13) -0.0033(10) -0.0025(11) 0.0015(11) C57C 0.0317(14) 0.0337(13) 0.0302(13) -0.0045(11) -0.0030(11) 0.0010(11) C58C 0.0323(14) 0.0327(13) 0.0327(14) -0.0013(11) -0.0049(11) 0.0004(11) C59C 0.0295(13) 0.0330(13) 0.0330(14) -0.0035(11) -0.0036(11) -0.0011(11) C60C 0.0317(14) 0.0325(13) 0.0366(14) -0.0033(11) -0.0032(11) -0.0009(11) C61C 0.0333(14) 0.0328(13) 0.0364(14) -0.0033(11) -0.0059(11) -0.0012(11) C62C 0.0378(15) 0.0321(13) 0.0380(15) -0.0018(11) -0.0052(12) -0.0009(11) C63C 0.0423(16) 0.0346(14) 0.0438(16) -0.0013(12) -0.0085(13) 0.0014(12) C64C 0.060(2) 0.0410(16) 0.0477(18) 0.0066(14) -0.0114(15) 0.0009(14) C71C 0.0350(15) 0.0397(15) 0.0353(15) 0.0069(12) 0.0038(12) 0.0099(12) C72C 0.0329(14) 0.0391(14) 0.0340(14) -0.0021(11) -0.0013(11) 0.0083(11) C73C 0.0306(13) 0.0346(13) 0.0311(13) -0.0007(11) -0.0002(11) 0.0071(11) C74C 0.0315(14) 0.0415(15) 0.0319(14) -0.0013(11) -0.0011(11) 0.0039(11) C75C 0.0314(13) 0.0334(13) 0.0290(13) -0.0017(10) -0.0014(10) 0.0016(11) C76C 0.0305(14) 0.0364(14) 0.0323(14) -0.0017(11) -0.0015(11) 0.0020(11) C77C 0.0318(14) 0.0335(13) 0.0314(13) -0.0015(11) -0.0019(11) -0.0003(11) C78C 0.0302(13) 0.0351(14) 0.0335(14) -0.0009(11) -0.0032(11) -0.0010(11) C79C 0.0340(14) 0.0333(14) 0.0351(14) -0.0021(11) -0.0041(11) 0.0006(11) C80C 0.0326(14) 0.0362(14) 0.0337(14) -0.0012(11) -0.0026(11) -0.0004(11) C81C 0.0358(15) 0.0308(13) 0.0392(15) -0.0003(11) -0.0031(12) 0.0003(11) C82C 0.0357(15) 0.0361(14) 0.0350(14) 0.0006(11) -0.0018(11) 0.0001(11) C83C 0.0436(17) 0.0356(15) 0.0464(17) 0.0048(13) -0.0006(13) 0.0019(12) C84C 0.0499(18) 0.0402(16) 0.0482(18) 0.0059(13) -0.0051(14) 0.0045(14) C1B 0.0245(12) 0.0256(12) 0.0339(13) 0.0011(10) -0.0019(10) 0.0004(10) C2B 0.0318(13) 0.0217(11) 0.0343(13) -0.0025(10) -0.0065(11) -0.0007(10) C3B 0.0228(12) 0.0265(12) 0.0356(14) -0.0002(10) -0.0023(10) 0.0013(9) C4B 0.0283(13) 0.0271(12) 0.0363(14) -0.0075(10) -0.0042(11) -0.0012(10) C20B 0.0269(12) 0.0186(11) 0.0282(12) 0.0023(9) 0.0000(10) 0.0055(9) C21B 0.0279(13) 0.0183(11) 0.0358(14) 0.0019(10) -0.0033(10) 0.0043(9) C22B 0.0321(13) 0.0212(11) 0.0348(14) 0.0029(10) 0.0023(11) 0.0048(10) C23B 0.0409(15) 0.0232(12) 0.0325(14) 0.0004(10) 0.0026(11) 0.0070(11) C24B 0.0423(15) 0.0192(11) 0.0320(13) -0.0019(10) -0.0061(11) 0.0024(10) C25B 0.0338(14) 0.0177(11) 0.0350(14) 0.0006(10) -0.0041(11) 0.0027(10) C30B 0.0227(12) 0.0260(12) 0.0315(13) 0.0004(10) -0.0060(10) -0.0024(9) C31B 0.0251(12) 0.0238(12) 0.0357(14) -0.0014(10) -0.0065(10) -0.0033(10) C32B 0.0294(13) 0.0318(13) 0.0321(13) -0.0040(10) -0.0045(10) -0.0007(10) C33B 0.0313(14) 0.0325(13) 0.0324(14) 0.0039(11) -0.0059(11) -0.0010(11) C34B 0.0249(12) 0.0250(12) 0.0389(14) 0.0022(10) -0.0050(10) -0.0005(10) C35B 0.0194(11) 0.0261(12) 0.0331(13) -0.0003(10) -0.0042(10) -0.0032(9) C40B 0.0262(12) 0.0237(12) 0.0288(12) -0.0023(9) -0.0009(10) 0.0050(9) C41B 0.0265(13) 0.0280(12) 0.0304(13) -0.0026(10) 0.0003(10) 0.0048(10) C42B 0.0252(13) 0.0296(13) 0.0417(15) -0.0061(11) -0.0049(11) 0.0066(10) C43B 0.0349(14) 0.0237(12) 0.0408(15) -0.0016(11) -0.0054(11) 0.0086(10) C44B 0.0307(13) 0.0222(12) 0.0407(15) -0.0058(10) 0.0003(11) 0.0012(10) C45B 0.0267(13) 0.0268(12) 0.0305(13) -0.0058(10) -0.0005(10) 0.0029(10) C50B 0.0220(12) 0.0267(12) 0.0277(12) -0.0010(10) -0.0025(9) -0.0042(9) C51B 0.0229(12) 0.0229(11) 0.0335(13) -0.0057(10) -0.0026(10) -0.0046(9) C52B 0.0278(13) 0.0216(11) 0.0368(14) -0.0003(10) -0.0033(10) 0.0004(9) C53B 0.0309(13) 0.0245(12) 0.0306(13) 0.0026(10) 0.0006(10) -0.0027(10) C54B 0.0282(13) 0.0257(12) 0.0334(14) -0.0026(10) 0.0040(10) -0.0030(10) C55B 0.0197(11) 0.0241(12) 0.0324(13) -0.0017(10) -0.0016(9) -0.0025(9) C11D 0.0346(14) 0.0392(14) 0.0327(14) -0.0064(11) -0.0086(11) -0.0010(11) C12D 0.0317(14) 0.0396(14) 0.0331(14) -0.0030(11) -0.0048(11) -0.0007(11) C13D 0.0292(14) 0.0407(15) 0.0377(15) -0.0060(12) -0.0038(11) -0.0010(11) C14D 0.0323(14) 0.0375(14) 0.0313(14) -0.0029(11) -0.0033(11) 0.0005(11) C15D 0.0278(13) 0.0354(14) 0.0340(14) -0.0036(11) -0.0032(11) -0.0024(11) C16D 0.0297(13) 0.0305(13) 0.0334(14) -0.0013(11) -0.0029(11) -0.0048(10) C17D 0.0266(13) 0.0300(13) 0.0375(14) -0.0024(11) -0.0027(11) -0.0053(10) C18D 0.0279(13) 0.0289(13) 0.0380(14) -0.0030(11) -0.0036(11) -0.0047(10) C19D 0.0305(13) 0.0290(13) 0.0351(14) -0.0033(11) -0.0017(11) -0.0048(10) C20D 0.0290(13) 0.0304(13) 0.0373(14) -0.0036(11) -0.0014(11) -0.0054(10) C21D 0.0297(13) 0.0308(13) 0.0365(14) -0.0038(11) -0.0015(11) -0.0031(10) C22D 0.0310(14) 0.0329(13) 0.0358(14) -0.0035(11) -0.0035(11) -0.0021(11) C23D 0.0381(15) 0.0389(15) 0.0385(15) -0.0014(12) -0.0034(12) -0.0019(12) C24D 0.0439(17) 0.0440(16) 0.0407(16) 0.0025(13) -0.0039(13) 0.0014(13) C31D 0.0284(13) 0.0261(12) 0.0268(12) -0.0002(10) 0.0005(10) 0.0003(10) C32D 0.0280(13) 0.0247(12) 0.0293(13) -0.0053(10) -0.0022(10) -0.0003(10) C33D 0.0271(12) 0.0259(12) 0.0282(12) -0.0017(10) -0.0026(10) 0.0013(10) C34D 0.0286(13) 0.0294(12) 0.0294(13) 0.0004(10) -0.0029(10) -0.0011(10) C35D 0.0304(13) 0.0290(12) 0.0293(13) -0.0010(10) -0.0035(10) -0.0016(10) C36D 0.0310(14) 0.0321(13) 0.0329(14) 0.0003(11) -0.0044(11) -0.0011(11) C37D 0.0293(13) 0.0273(12) 0.0294(13) -0.0006(10) -0.0017(10) -0.0005(10) C38D 0.0331(14) 0.0299(13) 0.0292(13) -0.0017(10) -0.0034(11) -0.0025(10) C39D 0.0307(13) 0.0268(12) 0.0297(13) -0.0013(10) -0.0047(10) -0.0016(10) C40D 0.0322(13) 0.0279(12) 0.0297(13) -0.0013(10) -0.0043(11) -0.0014(10) C41D 0.0311(13) 0.0271(12) 0.0314(13) -0.0014(10) -0.0037(11) -0.0026(10) C42D 0.0324(14) 0.0299(13) 0.0314(13) -0.0007(10) -0.0051(11) 0.0004(10) C43D 0.0380(15) 0.0320(13) 0.0367(15) 0.0022(11) -0.0053(12) -0.0015(11) C44D 0.0449(17) 0.0424(16) 0.0408(16) 0.0070(13) -0.0087(13) 0.0032(13) C51D 0.0329(14) 0.0336(14) 0.0490(17) 0.0104(12) -0.0064(12) -0.0066(11) C52D 0.0327(15) 0.0392(15) 0.0494(17) 0.0069(13) 0.0058(13) -0.0029(12) C53D 0.0357(15) 0.0362(14) 0.0389(15) 0.0026(12) 0.0006(12) -0.0029(12) C54D 0.0344(15) 0.0353(14) 0.0391(15) 0.0041(12) 0.0025(12) -0.0026(11) C55D 0.0367(15) 0.0345(14) 0.0375(15) 0.0034(11) 0.0004(12) -0.0019(11) C56D 0.0362(14) 0.0300(13) 0.0324(14) 0.0012(11) 0.0027(11) -0.0012(11) C57D 0.0330(14) 0.0347(14) 0.0343(14) 0.0007(11) 0.0006(11) -0.0010(11) C58D 0.0334(14) 0.0289(13) 0.0320(13) -0.0016(10) 0.0001(11) -0.0003(10) C59D 0.0333(14) 0.0303(13) 0.0350(14) -0.0032(11) -0.0014(11) -0.0004(11) C60D 0.0337(14) 0.0292(13) 0.0346(14) -0.0028(11) -0.0004(11) -0.0019(11) C61D 0.0326(14) 0.0312(13) 0.0366(14) -0.0033(11) -0.0030(11) -0.0009(11) C62D 0.0372(15) 0.0291(13) 0.0367(14) -0.0037(11) -0.0043(11) -0.0027(11) C63D 0.0381(15) 0.0376(15) 0.0431(16) -0.0039(12) -0.0086(12) 0.0007(12) C64D 0.057(2) 0.0421(16) 0.0449(17) 0.0020(13) -0.0132(15) -0.0014(14) C71D 0.0286(13) 0.0306(13) 0.0306(13) 0.0028(10) 0.0021(10) 0.0021(10) C72D 0.0296(13) 0.0267(12) 0.0305(13) 0.0009(10) -0.0026(10) 0.0005(10) C73D 0.0275(13) 0.0274(12) 0.0315(13) 0.0014(10) -0.0023(10) 0.0017(10) C74D 0.0279(13) 0.0275(12) 0.0283(13) 0.0004(10) -0.0020(10) -0.0012(10) C75D 0.0255(12) 0.0269(12) 0.0294(13) 0.0007(10) -0.0020(10) -0.0026(10) C76D 0.0285(13) 0.0261(12) 0.0277(12) -0.0010(10) -0.0027(10) -0.0022(10) C77D 0.0260(12) 0.0247(12) 0.0304(13) -0.0002(10) -0.0018(10) -0.0024(10) C78D 0.0269(13) 0.0250(12) 0.0331(13) -0.0014(10) -0.0031(10) -0.0028(10) C79D 0.0278(13) 0.0248(12) 0.0319(13) -0.0009(10) -0.0027(10) -0.0021(10) C80D 0.0280(13) 0.0258(12) 0.0313(13) -0.0009(10) -0.0031(10) -0.0021(10) C81D 0.0302(13) 0.0291(13) 0.0321(13) 0.0000(10) -0.0040(11) -0.0014(10) C82D 0.0308(13) 0.0274(12) 0.0316(13) -0.0003(10) -0.0023(10) 0.0012(10) C83D 0.0354(14) 0.0304(13) 0.0356(14) 0.0026(11) -0.0034(11) 0.0001(11) C84D 0.0416(16) 0.0356(14) 0.0354(15) 0.0040(11) -0.0038(12) 0.0064(12) _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 C50A 1.387(3) . ? O1A C11C 1.445(3) . ? O2A C20A 1.380(3) . ? O2A C31C 1.449(3) . ? O3A C30A 1.394(3) . ? O3A C51C 1.434(3) . ? O4A C40A 1.373(3) . ? O4A C71C 1.419(3) . ? O1B C50B 1.388(3) . ? O1B C11D 1.446(3) . ? O2B C20B 1.380(3) . ? O2B C31D 1.433(3) . ? O3B C30B 1.398(3) . ? O3B C51D 1.443(3) . ? O4B C40B 1.385(3) . ? O4B C71D 1.437(3) . ? C1A C21A 1.521(3) . ? C1A C55A 1.523(3) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C2A C25A 1.519(3) . ? C2A C31A 1.522(3) . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C3A C35A 1.515(3) . ? C3A C41A 1.522(4) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C4A C45A 1.511(3) . ? C4A C51A 1.517(3) . ? C4A H4AA 0.9900 . ? C4A H4AB 0.9900 . ? C20A C25A 1.396(3) . ? C20A C21A 1.400(4) . ? C21A C22A 1.395(4) . ? C22A C23A 1.388(4) . ? C22A H22F 0.9500 . ? C23A C24A 1.383(4) . ? C23A H23C 0.9500 . ? C24A C25A 1.399(4) . ? C24A H24A 0.9500 . ? C30A C31A 1.400(4) . ? C30A C35A 1.402(4) . ? C31A C32A 1.395(4) . ? C32A C33A 1.394(4) . ? C32A H32B 0.9500 . ? C33A C34A 1.378(4) . ? C33A H33D 0.9500 . ? C34A C35A 1.397(4) . ? C34A H34F 0.9500 . ? C40A C41A 1.402(3) . ? C40A C45A 1.403(4) . ? C41A C42A 1.386(4) . ? C42A C43A 1.395(4) . ? C42A H42A 0.9500 . ? C43A C44A 1.388(4) . ? C43A H43A 0.9500 . ? C44A C45A 1.398(4) . ? C44A H44B 0.9500 . ? C50A C55A 1.403(4) . ? C50A C51A 1.405(4) . ? C51A C52A 1.402(4) . ? C52A C53A 1.379(4) . ? C52A H52B 0.9500 . ? C53A C54A 1.387(4) . ? C53A H53C 0.9500 . ? C54A C55A 1.390(4) . ? C54A H54A 0.9500 . ? C11C C12C 1.517(3) . ? C11C H11A 0.9900 . ? C11C H11B 0.9900 . ? C12C C13C 1.530(3) . ? C12C H12A 0.9900 . ? C12C H12B 0.9900 . ? C13C C14C 1.524(3) . ? C13C H13A 0.9900 . ? C13C H13B 0.9900 . ? C14C C15C 1.528(3) . ? C14C H14A 0.9900 . ? C14C H14B 0.9900 . ? C15C C16C 1.525(3) . ? C15C H15A 0.9900 . ? C15C H15B 0.9900 . ? C16C C17C 1.527(3) . ? C16C H16C 0.9900 . ? C16C H16D 0.9900 . ? C17C C18C 1.527(3) . ? C17C H17A 0.9900 . ? C17C H17B 0.9900 . ? C18C C19C 1.523(3) . ? C18C H18C 0.9900 . ? C18C H18D 0.9900 . ? C19C C20C 1.530(3) . ? C19C H19C 0.9900 . ? C19C H19D 0.9900 . ? C20C C21C 1.527(3) . ? C20C H20A 0.9900 . ? C20C H20B 0.9900 . ? C21C C22C 1.528(3) . ? C21C H21A 0.9900 . ? C21C H21B 0.9900 . ? C22C C23C 1.524(4) . ? C22C H22D 0.9900 . ? C22C H22E 0.9900 . ? C23C C24C 1.530(4) . ? C23C H23A 0.9900 . ? C23C H23B 0.9900 . ? C24C H24F 0.9800 . ? C24C H24G 0.9800 . ? C24C H24H 0.9800 . ? C31C C32C 1.513(3) . ? C31C H31C 0.9900 . ? C31C H31D 0.9900 . ? C32C C33C 1.530(3) . ? C32C H32E 0.9900 . ? C32C H32F 0.9900 . ? C33C C34C 1.529(3) . ? C33C H33E 0.9900 . ? C33C H33F 0.9900 . ? C34C C35C 1.525(3) . ? C34C H34B 0.9900 . ? C34C H34C 0.9900 . ? C35C C36C 1.531(3) . ? C35C H35C 0.9900 . ? C35C H35D 0.9900 . ? C36C C37C 1.527(3) . ? C36C H36A 0.9900 . ? C36C H36B 0.9900 . ? C37C C38C 1.533(3) . ? C37C H37C 0.9900 . ? C37C H37D 0.9900 . ? C38C C39C 1.528(3) . ? C38C H38A 0.9900 . ? C38C H38B 0.9900 . ? C39C C40C 1.525(3) . ? C39C H39A 0.9900 . ? C39C H39B 0.9900 . ? C40C C41C 1.528(3) . ? C40C H40A 0.9900 . ? C40C H40B 0.9900 . ? C41C C42C 1.526(4) . ? C41C H41C 0.9900 . ? C41C H41D 0.9900 . ? C42C C43C 1.523(4) . ? C42C H42E 0.9900 . ? C42C H42F 0.9900 . ? C43C C44C 1.527(4) . ? C43C H43D 0.9900 . ? C43C H43E 0.9900 . ? C44C H44C 0.9800 . ? C44C H44D 0.9800 . ? C44C H44E 0.9800 . ? C51C C52C 1.517(3) . ? C51C H51A 0.9900 . ? C51C H51B 0.9900 . ? C52C C53C 1.527(4) . ? C52C H52C 0.9900 . ? C52C H52D 0.9900 . ? C53C C54C 1.527(4) . ? C53C H53A 0.9900 . ? C53C H53B 0.9900 . ? C54C C55C 1.526(3) . ? C54C H54B 0.9900 . ? C54C H54C 0.9900 . ? C55C C56C 1.528(4) . ? C55C H55A 0.9900 . ? C55C H55B 0.9900 . ? C56C C57C 1.528(3) . ? C56C H56A 0.9900 . ? C56C H56B 0.9900 . ? C57C C58C 1.526(4) . ? C57C H57A 0.9900 . ? C57C H57B 0.9900 . ? C58C C59C 1.530(3) . ? C58C H58C 0.9900 . ? C58C H58D 0.9900 . ? C59C C60C 1.525(4) . ? C59C H59A 0.9900 . ? C59C H59B 0.9900 . ? C60C C61C 1.529(4) . ? C60C H60C 0.9900 . ? C60C H60D 0.9900 . ? C61C C62C 1.530(4) . ? C61C H61A 0.9900 . ? C61C H61B 0.9900 . ? C62C C63C 1.522(4) . ? C62C H62C 0.9900 . ? C62C H62D 0.9900 . ? C63C C64C 1.525(4) . ? C63C H63A 0.9900 . ? C63C H63B 0.9900 . ? C64C H64D 0.9800 . ? C64C H64E 0.9800 . ? C64C H64F 0.9800 . ? C71C C72C 1.507(4) . ? C71C H71C 0.9900 . ? C71C H71D 0.9900 . ? C72C C73C 1.516(4) . ? C72C H72C 0.9900 . ? C72C H72D 0.9900 . ? C73C C74C 1.516(4) . ? C73C H73C 0.9900 . ? C73C H73D 0.9900 . ? C74C C75C 1.516(4) . ? C74C H74C 0.9900 . ? C74C H74D 0.9900 . ? C75C C76C 1.511(4) . ? C75C H75C 0.9900 . ? C75C H75D 0.9900 . ? C76C C77C 1.522(4) . ? C76C H76C 0.9900 . ? C76C H76D 0.9900 . ? C77C C78C 1.516(4) . ? C77C H77C 0.9900 . ? C77C H77D 0.9900 . ? C78C C79C 1.521(4) . ? C78C H78C 0.9900 . ? C78C H78D 0.9900 . ? C79C C80C 1.518(4) . ? C79C H79C 0.9900 . ? C79C H79D 0.9900 . ? C80C C81C 1.519(4) . ? C80C H80C 0.9900 . ? C80C H80D 0.9900 . ? C81C C82C 1.515(4) . ? C81C H81A 0.9900 . ? C81C H81B 0.9900 . ? C82C C83C 1.514(4) . ? C82C H82C 0.9900 . ? C82C H82D 0.9900 . ? C83C C84C 1.520(4) . ? C83C H83C 0.9900 . ? C83C H83D 0.9900 . ? C84C H84D 0.9800 . ? C84C H84E 0.9800 . ? C84C H84F 0.9800 . ? C1B C21B 1.518(4) . ? C1B C55B 1.524(3) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C2B C31B 1.524(3) . ? C2B C25B 1.527(4) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C3B C41B 1.519(4) . ? C3B C35B 1.520(4) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C4B C45B 1.514(3) . ? C4B C51B 1.529(4) . ? C4B H4BA 0.9900 . ? C4B H4BB 0.9900 . ? C20B C21B 1.403(4) . ? C20B C25B 1.408(4) . ? C21B C22B 1.391(4) . ? C22B C23B 1.384(4) . ? C22B H22A 0.9500 . ? C23B C24B 1.392(4) . ? C23B H23F 0.9500 . ? C24B C25B 1.395(4) . ? C24B H24B 0.9500 . ? C30B C35B 1.394(3) . ? C30B C31B 1.398(4) . ? C31B C32B 1.391(4) . ? C32B C33B 1.391(4) . ? C32B H32A 0.9500 . ? C33B C34B 1.378(4) . ? C33B H33C 0.9500 . ? C34B C35B 1.389(4) . ? C34B H34A 0.9500 . ? C40B C41B 1.395(4) . ? C40B C45B 1.398(4) . ? C41B C42B 1.403(3) . ? C42B C43B 1.383(4) . ? C42B H42B 0.9500 . ? C43B C44B 1.394(4) . ? C43B H43F 0.9500 . ? C44B C45B 1.386(4) . ? C44B H44A 0.9500 . ? C50B C55B 1.394(4) . ? C50B C51B 1.402(3) . ? C51B C52B 1.392(4) . ? C52B C53B 1.383(4) . ? C52B H52A 0.9500 . ? C53B C54B 1.392(4) . ? C53B H53D 0.9500 . ? C54B C55B 1.389(4) . ? C54B H54D 0.9500 . ? C11D C12D 1.513(4) . ? C11D H11C 0.9900 . ? C11D H11D 0.9900 . ? C12D C13D 1.516(4) . ? C12D H12C 0.9900 . ? C12D H12D 0.9900 . ? C13D C14D 1.531(4) . ? C13D H13C 0.9900 . ? C13D H13D 0.9900 . ? C14D C15D 1.520(4) . ? C14D H14C 0.9900 . ? C14D H14D 0.9900 . ? C15D C16D 1.520(4) . ? C15D H15C 0.9900 . ? C15D H15D 0.9900 . ? C16D C17D 1.527(3) . ? C16D H16A 0.9900 . ? C16D H16B 0.9900 . ? C17D C18D 1.525(4) . ? C17D H17C 0.9900 . ? C17D H17D 0.9900 . ? C18D C19D 1.526(3) . ? C18D H18A 0.9900 . ? C18D H18B 0.9900 . ? C19D C20D 1.527(4) . ? C19D H19A 0.9900 . ? C19D H19B 0.9900 . ? C20D C21D 1.522(4) . ? C20D H20C 0.9900 . ? C20D H20D 0.9900 . ? C21D C22D 1.528(4) . ? C21D H21C 0.9900 . ? C21D H21D 0.9900 . ? C22D C23D 1.526(4) . ? C22D H22B 0.9900 . ? C22D H22C 0.9900 . ? C23D C24D 1.528(4) . ? C23D H23D 0.9900 . ? C23D H23E 0.9900 . ? C24D H24C 0.9800 . ? C24D H24D 0.9800 . ? C24D H24E 0.9800 . ? C31D C32D 1.518(3) . ? C31D H31A 0.9900 . ? C31D H31B 0.9900 . ? C32D C33D 1.532(3) . ? C32D H32C 0.9900 . ? C32D H32D 0.9900 . ? C33D C34D 1.526(3) . ? C33D H33A 0.9900 . ? C33D H33B 0.9900 . ? C34D C35D 1.527(3) . ? C34D H34D 0.9900 . ? C34D H34E 0.9900 . ? C35D C36D 1.526(3) . ? C35D H35A 0.9900 . ? C35D H35B 0.9900 . ? C36D C37D 1.532(3) . ? C36D H36C 0.9900 . ? C36D H36D 0.9900 . ? C37D C38D 1.524(3) . ? C37D H37A 0.9900 . ? C37D H37B 0.9900 . ? C38D C39D 1.528(3) . ? C38D H38C 0.9900 . ? C38D H38D 0.9900 . ? C39D C40D 1.529(3) . ? C39D H39C 0.9900 . ? C39D H39D 0.9900 . ? C40D C41D 1.526(3) . ? C40D H40C 0.9900 . ? C40D H40D 0.9900 . ? C41D C42D 1.527(3) . ? C41D H41A 0.9900 . ? C41D H41B 0.9900 . ? C42D C43D 1.523(4) . ? C42D H42C 0.9900 . ? C42D H42D 0.9900 . ? C43D C44D 1.529(4) . ? C43D H43B 0.9900 . ? C43D H43C 0.9900 . ? C44D H44F 0.9800 . ? C44D H44G 0.9800 . ? C44D H44H 0.9800 . ? C51D C52D 1.501(4) . ? C51D H51C 0.9900 . ? C51D H51D 0.9900 . ? C52D C53D 1.514(4) . ? C52D H52E 0.9900 . ? C52D H52F 0.9900 . ? C53D C54D 1.521(4) . ? C53D H53E 0.9900 . ? C53D H53F 0.9900 . ? C54D C55D 1.516(4) . ? C54D H54E 0.9900 . ? C54D H54F 0.9900 . ? C55D C56D 1.519(4) . ? C55D H55C 0.9900 . ? C55D H55D 0.9900 . ? C56D C57D 1.511(4) . ? C56D H56C 0.9900 . ? C56D H56D 0.9900 . ? C57D C58D 1.522(4) . ? C57D H57C 0.9900 . ? C57D H57D 0.9900 . ? C58D C59D 1.518(4) . ? C58D H58A 0.9900 . ? C58D H58B 0.9900 . ? C59D C60D 1.522(4) . ? C59D H59C 0.9900 . ? C59D H59D 0.9900 . ? C60D C61D 1.517(4) . ? C60D H60A 0.9900 . ? C60D H60B 0.9900 . ? C61D C62D 1.515(4) . ? C61D H61C 0.9900 . ? C61D H61D 0.9900 . ? C62D C63D 1.518(4) . ? C62D H62A 0.9900 . ? C62D H62B 0.9900 . ? C63D C64D 1.517(4) . ? C63D H63C 0.9900 . ? C63D H63D 0.9900 . ? C64D H64A 0.9800 . ? C64D H64B 0.9800 . ? C64D H64C 0.9800 . ? C71D C72D 1.517(3) . ? C71D H71A 0.9900 . ? C71D H71B 0.9900 . ? C72D C73D 1.528(3) . ? C72D H72A 0.9900 . ? C72D H72B 0.9900 . ? C73D C74D 1.526(3) . ? C73D H73A 0.9900 . ? C73D H73B 0.9900 . ? C74D C75D 1.527(3) . ? C74D H74A 0.9900 . ? C74D H74B 0.9900 . ? C75D C76D 1.523(3) . ? C75D H75A 0.9900 . ? C75D H75B 0.9900 . ? C76D C77D 1.526(3) . ? C76D H76A 0.9900 . ? C76D H76B 0.9900 . ? C77D C78D 1.523(3) . ? C77D H77A 0.9900 . ? C77D H77B 0.9900 . ? C78D C79D 1.525(3) . ? C78D H78A 0.9900 . ? C78D H78B 0.9900 . ? C79D C80D 1.532(3) . ? C79D H79A 0.9900 . ? C79D H79B 0.9900 . ? C80D C81D 1.524(3) . ? C80D H80A 0.9900 . ? C80D H80B 0.9900 . ? C81D C82D 1.527(3) . ? C81D H81C 0.9900 . ? C81D H81D 0.9900 . ? C82D C83D 1.529(3) . ? C82D H82A 0.9900 . ? C82D H82B 0.9900 . ? C83D C84D 1.523(4) . ? C83D H83A 0.9900 . ? C83D H83B 0.9900 . ? C84D H84A 0.9800 . ? C84D H84B 0.9800 . ? C84D H84C 0.9800 . ? 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 C50A O1A C11C 114.67(18) . . ? C20A O2A C31C 115.04(18) . . ? C30A O3A C51C 113.93(17) . . ? C40A O4A C71C 119.0(2) . . ? C50B O1B C11D 114.56(19) . . ? C20B O2B C31D 115.95(18) . . ? C30B O3B C51D 109.84(19) . . ? C40B O4B C71D 118.09(19) . . ? C21A C1A C55A 110.12(19) . . ? C21A C1A H1AA 109.6 . . ? C55A C1A H1AA 109.6 . . ? C21A C1A H1AB 109.6 . . ? C55A C1A H1AB 109.6 . . ? H1AA C1A H1AB 108.2 . . ? C25A C2A C31A 109.82(19) . . ? C25A C2A H2AA 109.7 . . ? C31A C2A H2AA 109.7 . . ? C25A C2A H2AB 109.7 . . ? C31A C2A H2AB 109.7 . . ? H2AA C2A H2AB 108.2 . . ? C35A C3A C41A 110.0(2) . . ? C35A C3A H3AA 109.7 . . ? C41A C3A H3AA 109.7 . . ? C35A C3A H3AB 109.7 . . ? C41A C3A H3AB 109.7 . . ? H3AA C3A H3AB 108.2 . . ? C45A C4A C51A 110.65(19) . . ? C45A C4A H4AA 109.5 . . ? C51A C4A H4AA 109.5 . . ? C45A C4A H4AB 109.5 . . ? C51A C4A H4AB 109.5 . . ? H4AA C4A H4AB 108.1 . . ? O2A C20A C25A 119.9(2) . . ? O2A C20A C21A 118.6(2) . . ? C25A C20A C21A 121.4(2) . . ? C22A C21A C20A 118.2(2) . . ? C22A C21A C1A 120.7(2) . . ? C20A C21A C1A 121.0(2) . . ? C23A C22A C21A 121.1(2) . . ? C23A C22A H22F 119.5 . . ? C21A C22A H22F 119.5 . . ? C24A C23A C22A 119.8(2) . . ? C24A C23A H23C 120.1 . . ? C22A C23A H23C 120.1 . . ? C23A C24A C25A 120.7(2) . . ? C23A C24A H24A 119.6 . . ? C25A C24A H24A 119.6 . . ? C20A C25A C24A 118.5(2) . . ? C20A C25A C2A 121.4(2) . . ? C24A C25A C2A 119.9(2) . . ? O3A C30A C31A 118.3(2) . . ? O3A C30A C35A 120.5(2) . . ? C31A C30A C35A 121.2(2) . . ? C32A C31A C30A 118.5(2) . . ? C32A C31A C2A 118.9(2) . . ? C30A C31A C2A 122.6(2) . . ? C33A C32A C31A 120.8(2) . . ? C33A C32A H32B 119.6 . . ? C31A C32A H32B 119.6 . . ? C34A C33A C32A 119.7(2) . . ? C34A C33A H33D 120.1 . . ? C32A C33A H33D 120.1 . . ? C33A C34A C35A 121.2(2) . . ? C33A C34A H34F 119.4 . . ? C35A C34A H34F 119.4 . . ? C34A C35A C30A 118.3(2) . . ? C34A C35A C3A 118.3(2) . . ? C30A C35A C3A 123.2(2) . . ? O4A C40A C41A 120.2(2) . . ? O4A C40A C45A 118.0(2) . . ? C41A C40A C45A 121.3(2) . . ? C42A C41A C40A 118.9(2) . . ? C42A C41A C3A 120.6(2) . . ? C40A C41A C3A 120.0(2) . . ? C41A C42A C43A 120.8(2) . . ? C41A C42A H42A 119.6 . . ? C43A C42A H42A 119.6 . . ? C44A C43A C42A 119.7(2) . . ? C44A C43A H43A 120.2 . . ? C42A C43A H43A 120.2 . . ? C43A C44A C45A 121.1(2) . . ? C43A C44A H44B 119.4 . . ? C45A C44A H44B 119.4 . . ? C44A C45A C40A 118.2(2) . . ? C44A C45A C4A 121.4(2) . . ? C40A C45A C4A 120.2(2) . . ? O1A C50A C55A 118.5(2) . . ? O1A C50A C51A 120.7(2) . . ? C55A C50A C51A 120.8(2) . . ? C52A C51A C50A 118.3(2) . . ? C52A C51A C4A 118.5(2) . . ? C50A C51A C4A 123.2(2) . . ? C53A C52A C51A 121.4(2) . . ? C53A C52A H52B 119.3 . . ? C51A C52A H52B 119.3 . . ? C52A C53A C54A 119.2(2) . . ? C52A C53A H53C 120.4 . . ? C54A C53A H53C 120.4 . . ? C53A C54A C55A 121.6(2) . . ? C53A C54A H54A 119.2 . . ? C55A C54A H54A 119.2 . . ? C54A C55A C50A 118.4(2) . . ? C54A C55A C1A 119.4(2) . . ? C50A C55A C1A 122.0(2) . . ? O1A C11C C12C 108.52(19) . . ? O1A C11C H11A 110.0 . . ? C12C C11C H11A 110.0 . . ? O1A C11C H11B 110.0 . . ? C12C C11C H11B 110.0 . . ? H11A C11C H11B 108.4 . . ? C11C C12C C13C 113.2(2) . . ? C11C C12C H12A 108.9 . . ? C13C C12C H12A 108.9 . . ? C11C C12C H12B 108.9 . . ? C13C C12C H12B 108.9 . . ? H12A C12C H12B 107.7 . . ? C14C C13C C12C 111.3(2) . . ? C14C C13C H13A 109.4 . . ? C12C C13C H13A 109.4 . . ? C14C C13C H13B 109.4 . . ? C12C C13C H13B 109.4 . . ? H13A C13C H13B 108.0 . . ? C13C C14C C15C 114.5(2) . . ? C13C C14C H14A 108.6 . . ? C15C C14C H14A 108.6 . . ? C13C C14C H14B 108.6 . . ? C15C C14C H14B 108.6 . . ? H14A C14C H14B 107.6 . . ? C16C C15C C14C 112.8(2) . . ? C16C C15C H15A 109.0 . . ? C14C C15C H15A 109.0 . . ? C16C C15C H15B 109.0 . . ? C14C C15C H15B 109.0 . . ? H15A C15C H15B 107.8 . . ? C15C C16C C17C 114.4(2) . . ? C15C C16C H16C 108.7 . . ? C17C C16C H16C 108.7 . . ? C15C C16C H16D 108.7 . . ? C17C C16C H16D 108.7 . . ? H16C C16C H16D 107.6 . . ? C16C C17C C18C 113.6(2) . . ? C16C C17C H17A 108.9 . . ? C18C C17C H17A 108.9 . . ? C16C C17C H17B 108.9 . . ? C18C C17C H17B 108.9 . . ? H17A C17C H17B 107.7 . . ? C19C C18C C17C 113.7(2) . . ? C19C C18C H18C 108.8 . . ? C17C C18C H18C 108.8 . . ? C19C C18C H18D 108.8 . . ? C17C C18C H18D 108.8 . . ? H18C C18C H18D 107.7 . . ? C18C C19C C20C 113.4(2) . . ? C18C C19C H19C 108.9 . . ? C20C C19C H19C 108.9 . . ? C18C C19C H19D 108.9 . . ? C20C C19C H19D 108.9 . . ? H19C C19C H19D 107.7 . . ? C21C C20C C19C 113.3(2) . . ? C21C C20C H20A 108.9 . . ? C19C C20C H20A 108.9 . . ? C21C C20C H20B 108.9 . . ? C19C C20C H20B 108.9 . . ? H20A C20C H20B 107.7 . . ? C20C C21C C22C 113.0(2) . . ? C20C C21C H21A 109.0 . . ? C22C C21C H21A 109.0 . . ? C20C C21C H21B 109.0 . . ? C22C C21C H21B 109.0 . . ? H21A C21C H21B 107.8 . . ? C23C C22C C21C 114.0(2) . . ? C23C C22C H22D 108.8 . . ? C21C C22C H22D 108.8 . . ? C23C C22C H22E 108.8 . . ? C21C C22C H22E 108.8 . . ? H22D C22C H22E 107.7 . . ? C22C C23C C24C 111.9(2) . . ? C22C C23C H23A 109.2 . . ? C24C C23C H23A 109.2 . . ? C22C C23C H23B 109.2 . . ? C24C C23C H23B 109.2 . . ? H23A C23C H23B 107.9 . . ? C23C C24C H24F 109.5 . . ? C23C C24C H24G 109.5 . . ? H24F C24C H24G 109.5 . . ? C23C C24C H24H 109.5 . . ? H24F C24C H24H 109.5 . . ? H24G C24C H24H 109.5 . . ? O2A C31C C32C 109.3(2) . . ? O2A C31C H31C 109.8 . . ? C32C C31C H31C 109.8 . . ? O2A C31C H31D 109.8 . . ? C32C C31C H31D 109.8 . . ? H31C C31C H31D 108.3 . . ? C31C C32C C33C 113.5(2) . . ? C31C C32C H32E 108.9 . . ? C33C C32C H32E 108.9 . . ? C31C C32C H32F 108.9 . . ? C33C C32C H32F 108.9 . . ? H32E C32C H32F 107.7 . . ? C34C C33C C32C 111.4(2) . . ? C34C C33C H33E 109.3 . . ? C32C C33C H33E 109.3 . . ? C34C C33C H33F 109.3 . . ? C32C C33C H33F 109.3 . . ? H33E C33C H33F 108.0 . . ? C35C C34C C33C 114.9(2) . . ? C35C C34C H34B 108.5 . . ? C33C C34C H34B 108.5 . . ? C35C C34C H34C 108.5 . . ? C33C C34C H34C 108.5 . . ? H34B C34C H34C 107.5 . . ? C34C C35C C36C 112.2(2) . . ? C34C C35C H35C 109.2 . . ? C36C C35C H35C 109.2 . . ? C34C C35C H35D 109.2 . . ? C36C C35C H35D 109.2 . . ? H35C C35C H35D 107.9 . . ? C37C C36C C35C 114.0(2) . . ? C37C C36C H36A 108.8 . . ? C35C C36C H36A 108.8 . . ? C37C C36C H36B 108.8 . . ? C35C C36C H36B 108.8 . . ? H36A C36C H36B 107.6 . . ? C36C C37C C38C 112.7(2) . . ? C36C C37C H37C 109.0 . . ? C38C C37C H37C 109.0 . . ? C36C C37C H37D 109.0 . . ? C38C C37C H37D 109.0 . . ? H37C C37C H37D 107.8 . . ? C39C C38C C37C 113.3(2) . . ? C39C C38C H38A 108.9 . . ? C37C C38C H38A 108.9 . . ? C39C C38C H38B 108.9 . . ? C37C C38C H38B 108.9 . . ? H38A C38C H38B 107.7 . . ? C40C C39C C38C 113.5(2) . . ? C40C C39C H39A 108.9 . . ? C38C C39C H39A 108.9 . . ? C40C C39C H39B 108.9 . . ? C38C C39C H39B 108.9 . . ? H39A C39C H39B 107.7 . . ? C39C C40C C41C 113.4(2) . . ? C39C C40C H40A 108.9 . . ? C41C C40C H40A 108.9 . . ? C39C C40C H40B 108.9 . . ? C41C C40C H40B 108.9 . . ? H40A C40C H40B 107.7 . . ? C42C C41C C40C 113.8(2) . . ? C42C C41C H41C 108.8 . . ? C40C C41C H41C 108.8 . . ? C42C C41C H41D 108.8 . . ? C40C C41C H41D 108.8 . . ? H41C C41C H41D 107.7 . . ? C43C C42C C41C 113.6(2) . . ? C43C C42C H42E 108.9 . . ? C41C C42C H42E 108.9 . . ? C43C C42C H42F 108.9 . . ? C41C C42C H42F 108.9 . . ? H42E C42C H42F 107.7 . . ? C42C C43C C44C 112.9(2) . . ? C42C C43C H43D 109.0 . . ? C44C C43C H43D 109.0 . . ? C42C C43C H43E 109.0 . . ? C44C C43C H43E 109.0 . . ? H43D C43C H43E 107.8 . . ? C43C C44C H44C 109.5 . . ? C43C C44C H44D 109.5 . . ? H44C C44C H44D 109.5 . . ? C43C C44C H44E 109.5 . . ? H44C C44C H44E 109.5 . . ? H44D C44C H44E 109.5 . . ? O3A C51C C52C 109.3(2) . . ? O3A C51C H51A 109.8 . . ? C52C C51C H51A 109.8 . . ? O3A C51C H51B 109.8 . . ? C52C C51C H51B 109.8 . . ? H51A C51C H51B 108.3 . . ? C51C C52C C53C 114.2(2) . . ? C51C C52C H52C 108.7 . . ? C53C C52C H52C 108.7 . . ? C51C C52C H52D 108.7 . . ? C53C C52C H52D 108.7 . . ? H52C C52C H52D 107.6 . . ? C52C C53C C54C 113.2(2) . . ? C52C C53C H53A 108.9 . . ? C54C C53C H53A 108.9 . . ? C52C C53C H53B 108.9 . . ? C54C C53C H53B 108.9 . . ? H53A C53C H53B 107.8 . . ? C55C C54C C53C 113.4(2) . . ? C55C C54C H54B 108.9 . . ? C53C C54C H54B 108.9 . . ? C55C C54C H54C 108.9 . . ? C53C C54C H54C 108.9 . . ? H54B C54C H54C 107.7 . . ? C54C C55C C56C 113.5(2) . . ? C54C C55C H55A 108.9 . . ? C56C C55C H55A 108.9 . . ? C54C C55C H55B 108.9 . . ? C56C C55C H55B 108.9 . . ? H55A C55C H55B 107.7 . . ? C55C C56C C57C 113.5(2) . . ? C55C C56C H56A 108.9 . . ? C57C C56C H56A 108.9 . . ? C55C C56C H56B 108.9 . . ? C57C C56C H56B 108.9 . . ? H56A C56C H56B 107.7 . . ? C58C C57C C56C 113.5(2) . . ? C58C C57C H57A 108.9 . . ? C56C C57C H57A 108.9 . . ? C58C C57C H57B 108.9 . . ? C56C C57C H57B 108.9 . . ? H57A C57C H57B 107.7 . . ? C57C C58C C59C 113.2(2) . . ? C57C C58C H58C 108.9 . . ? C59C C58C H58C 108.9 . . ? C57C C58C H58D 108.9 . . ? C59C C58C H58D 108.9 . . ? H58C C58C H58D 107.7 . . ? C60C C59C C58C 113.4(2) . . ? C60C C59C H59A 108.9 . . ? C58C C59C H59A 108.9 . . ? C60C C59C H59B 108.9 . . ? C58C C59C H59B 108.9 . . ? H59A C59C H59B 107.7 . . ? C59C C60C C61C 113.4(2) . . ? C59C C60C H60C 108.9 . . ? C61C C60C H60C 108.9 . . ? C59C C60C H60D 108.9 . . ? C61C C60C H60D 108.9 . . ? H60C C60C H60D 107.7 . . ? C60C C61C C62C 113.6(2) . . ? C60C C61C H61A 108.8 . . ? C62C C61C H61A 108.8 . . ? C60C C61C H61B 108.8 . . ? C62C C61C H61B 108.8 . . ? H61A C61C H61B 107.7 . . ? C63C C62C C61C 113.1(2) . . ? C63C C62C H62C 109.0 . . ? C61C C62C H62C 109.0 . . ? C63C C62C H62D 109.0 . . ? C61C C62C H62D 109.0 . . ? H62C C62C H62D 107.8 . . ? C62C C63C C64C 112.8(3) . . ? C62C C63C H63A 109.0 . . ? C64C C63C H63A 109.0 . . ? C62C C63C H63B 109.0 . . ? C64C C63C H63B 109.0 . . ? H63A C63C H63B 107.8 . . ? C63C C64C H64D 109.5 . . ? C63C C64C H64E 109.5 . . ? H64D C64C H64E 109.5 . . ? C63C C64C H64F 109.5 . . ? H64D C64C H64F 109.5 . . ? H64E C64C H64F 109.5 . . ? O4A C71C C72C 113.9(2) . . ? O4A C71C H71C 108.8 . . ? C72C C71C H71C 108.8 . . ? O4A C71C H71D 108.8 . . ? C72C C71C H71D 108.8 . . ? H71C C71C H71D 107.7 . . ? C71C C72C C73C 113.3(2) . . ? C71C C72C H72C 108.9 . . ? C73C C72C H72C 108.9 . . ? C71C C72C H72D 108.9 . . ? C73C C72C H72D 108.9 . . ? H72C C72C H72D 107.7 . . ? C72C C73C C74C 114.7(2) . . ? C72C C73C H73C 108.6 . . ? C74C C73C H73C 108.6 . . ? C72C C73C H73D 108.6 . . ? C74C C73C H73D 108.6 . . ? H73C C73C H73D 107.6 . . ? C73C C74C C75C 114.1(2) . . ? C73C C74C H74C 108.7 . . ? C75C C74C H74C 108.7 . . ? C73C C74C H74D 108.7 . . ? C75C C74C H74D 108.7 . . ? H74C C74C H74D 107.6 . . ? C76C C75C C74C 114.8(2) . . ? C76C C75C H75C 108.6 . . ? C74C C75C H75C 108.6 . . ? C76C C75C H75D 108.6 . . ? C74C C75C H75D 108.6 . . ? H75C C75C H75D 107.6 . . ? C75C C76C C77C 114.0(2) . . ? C75C C76C H76C 108.8 . . ? C77C C76C H76C 108.8 . . ? C75C C76C H76D 108.8 . . ? C77C C76C H76D 108.8 . . ? H76C C76C H76D 107.6 . . ? C78C C77C C76C 114.5(2) . . ? C78C C77C H77C 108.6 . . ? C76C C77C H77C 108.6 . . ? C78C C77C H77D 108.6 . . ? C76C C77C H77D 108.6 . . ? H77C C77C H77D 107.6 . . ? C77C C78C C79C 114.1(2) . . ? C77C C78C H78C 108.7 . . ? C79C C78C H78C 108.7 . . ? C77C C78C H78D 108.7 . . ? C79C C78C H78D 108.7 . . ? H78C C78C H78D 107.6 . . ? C80C C79C C78C 114.2(2) . . ? C80C C79C H79C 108.7 . . ? C78C C79C H79C 108.7 . . ? C80C C79C H79D 108.7 . . ? C78C C79C H79D 108.7 . . ? H79C C79C H79D 107.6 . . ? C79C C80C C81C 114.2(2) . . ? C79C C80C H80C 108.7 . . ? C81C C80C H80C 108.7 . . ? C79C C80C H80D 108.7 . . ? C81C C80C H80D 108.7 . . ? H80C C80C H80D 107.6 . . ? C82C C81C C80C 114.3(2) . . ? C82C C81C H81A 108.7 . . ? C80C C81C H81A 108.7 . . ? C82C C81C H81B 108.7 . . ? C80C C81C H81B 108.7 . . ? H81A C81C H81B 107.6 . . ? C83C C82C C81C 114.9(2) . . ? C83C C82C H82C 108.5 . . ? C81C C82C H82C 108.5 . . ? C83C C82C H82D 108.5 . . ? C81C C82C H82D 108.5 . . ? H82C C82C H82D 107.5 . . ? C82C C83C C84C 113.4(3) . . ? C82C C83C H83C 108.9 . . ? C84C C83C H83C 108.9 . . ? C82C C83C H83D 108.9 . . ? C84C C83C H83D 108.9 . . ? H83C C83C H83D 107.7 . . ? C83C C84C H84D 109.5 . . ? C83C C84C H84E 109.5 . . ? H84D C84C H84E 109.5 . . ? C83C C84C H84F 109.5 . . ? H84D C84C H84F 109.5 . . ? H84E C84C H84F 109.5 . . ? C21B C1B C55B 110.9(2) . . ? C21B C1B H1BA 109.5 . . ? C55B C1B H1BA 109.5 . . ? C21B C1B H1BB 109.5 . . ? C55B C1B H1BB 109.5 . . ? H1BA C1B H1BB 108.1 . . ? C31B C2B C25B 111.1(2) . . ? C31B C2B H2BA 109.4 . . ? C25B C2B H2BA 109.4 . . ? C31B C2B H2BB 109.4 . . ? C25B C2B H2BB 109.4 . . ? H2BA C2B H2BB 108.0 . . ? C41B C3B C35B 110.3(2) . . ? C41B C3B H3BA 109.6 . . ? C35B C3B H3BA 109.6 . . ? C41B C3B H3BB 109.6 . . ? C35B C3B H3BB 109.6 . . ? H3BA C3B H3BB 108.1 . . ? C45B C4B C51B 110.2(2) . . ? C45B C4B H4BA 109.6 . . ? C51B C4B H4BA 109.6 . . ? C45B C4B H4BB 109.6 . . ? C51B C4B H4BB 109.6 . . ? H4BA C4B H4BB 108.1 . . ? O2B C20B C21B 117.2(2) . . ? O2B C20B C25B 121.1(2) . . ? C21B C20B C25B 121.4(2) . . ? C22B C21B C20B 118.8(2) . . ? C22B C21B C1B 120.2(2) . . ? C20B C21B C1B 120.9(2) . . ? C23B C22B C21B 120.8(2) . . ? C23B C22B H22A 119.6 . . ? C21B C22B H22A 119.6 . . ? C22B C23B C24B 119.7(2) . . ? C22B C23B H23F 120.1 . . ? C24B C23B H23F 120.1 . . ? C23B C24B C25B 121.5(2) . . ? C23B C24B H24B 119.2 . . ? C25B C24B H24B 119.2 . . ? C24B C25B C20B 117.7(2) . . ? C24B C25B C2B 120.0(2) . . ? C20B C25B C2B 122.1(2) . . ? C35B C30B C31B 120.8(2) . . ? C35B C30B O3B 119.0(2) . . ? C31B C30B O3B 120.1(2) . . ? C32B C31B C30B 118.7(2) . . ? C32B C31B C2B 118.8(2) . . ? C30B C31B C2B 122.4(2) . . ? C33B C32B C31B 120.8(2) . . ? C33B C32B H32A 119.6 . . ? C31B C32B H32A 119.6 . . ? C34B C33B C32B 119.3(2) . . ? C34B C33B H33C 120.3 . . ? C32B C33B H33C 120.3 . . ? C33B C34B C35B 121.3(2) . . ? C33B C34B H34A 119.3 . . ? C35B C34B H34A 119.3 . . ? C34B C35B C30B 118.6(2) . . ? C34B C35B C3B 119.6(2) . . ? C30B C35B C3B 121.8(2) . . ? O4B C40B C41B 121.8(2) . . ? O4B C40B C45B 116.2(2) . . ? C41B C40B C45B 121.7(2) . . ? C40B C41B C42B 117.9(2) . . ? C40B C41B C3B 122.2(2) . . ? C42B C41B C3B 119.4(2) . . ? C43B C42B C41B 121.1(2) . . ? C43B C42B H42B 119.4 . . ? C41B C42B H42B 119.4 . . ? C42B C43B C44B 119.6(2) . . ? C42B C43B H43F 120.2 . . ? C44B C43B H43F 120.2 . . ? C45B C44B C43B 120.8(2) . . ? C45B C44B H44A 119.6 . . ? C43B C44B H44A 119.6 . . ? C44B C45B C40B 118.6(2) . . ? C44B C45B C4B 121.5(2) . . ? C40B C45B C4B 119.7(2) . . ? O1B C50B C55B 118.3(2) . . ? O1B C50B C51B 121.3(2) . . ? C55B C50B C51B 120.4(2) . . ? C52B C51B C50B 118.5(2) . . ? C52B C51B C4B 118.2(2) . . ? C50B C51B C4B 123.2(2) . . ? C53B C52B C51B 121.4(2) . . ? C53B C52B H52A 119.3 . . ? C51B C52B H52A 119.3 . . ? C52B C53B C54B 119.0(2) . . ? C52B C53B H53D 120.5 . . ? C54B C53B H53D 120.5 . . ? C55B C54B C53B 120.9(2) . . ? C55B C54B H54D 119.5 . . ? C53B C54B H54D 119.5 . . ? C54B C55B C50B 119.0(2) . . ? C54B C55B C1B 119.1(2) . . ? C50B C55B C1B 121.8(2) . . ? O1B C11D C12D 111.3(2) . . ? O1B C11D H11C 109.4 . . ? C12D C11D H11C 109.4 . . ? O1B C11D H11D 109.4 . . ? C12D C11D H11D 109.4 . . ? H11C C11D H11D 108.0 . . ? C11D C12D C13D 114.3(2) . . ? C11D C12D H12C 108.7 . . ? C13D C12D H12C 108.7 . . ? C11D C12D H12D 108.7 . . ? C13D C12D H12D 108.7 . . ? H12C C12D H12D 107.6 . . ? C12D C13D C14D 113.0(2) . . ? C12D C13D H13C 109.0 . . ? C14D C13D H13C 109.0 . . ? C12D C13D H13D 109.0 . . ? C14D C13D H13D 109.0 . . ? H13C C13D H13D 107.8 . . ? C15D C14D C13D 112.8(2) . . ? C15D C14D H14C 109.0 . . ? C13D C14D H14C 109.0 . . ? C15D C14D H14D 109.0 . . ? C13D C14D H14D 109.0 . . ? H14C C14D H14D 107.8 . . ? C16D C15D C14D 114.7(2) . . ? C16D C15D H15C 108.6 . . ? C14D C15D H15C 108.6 . . ? C16D C15D H15D 108.6 . . ? C14D C15D H15D 108.6 . . ? H15C C15D H15D 107.6 . . ? C15D C16D C17D 113.1(2) . . ? C15D C16D H16A 109.0 . . ? C17D C16D H16A 109.0 . . ? C15D C16D H16B 109.0 . . ? C17D C16D H16B 109.0 . . ? H16A C16D H16B 107.8 . . ? C18D C17D C16D 114.2(2) . . ? C18D C17D H17C 108.7 . . ? C16D C17D H17C 108.7 . . ? C18D C17D H17D 108.7 . . ? C16D C17D H17D 108.7 . . ? H17C C17D H17D 107.6 . . ? C17D C18D C19D 113.1(2) . . ? C17D C18D H18A 109.0 . . ? C19D C18D H18A 109.0 . . ? C17D C18D H18B 109.0 . . ? C19D C18D H18B 109.0 . . ? H18A C18D H18B 107.8 . . ? C18D C19D C20D 113.9(2) . . ? C18D C19D H19A 108.8 . . ? C20D C19D H19A 108.8 . . ? C18D C19D H19B 108.8 . . ? C20D C19D H19B 108.8 . . ? H19A C19D H19B 107.7 . . ? C21D C20D C19D 113.5(2) . . ? C21D C20D H20C 108.9 . . ? C19D C20D H20C 108.9 . . ? C21D C20D H20D 108.9 . . ? C19D C20D H20D 108.9 . . ? H20C C20D H20D 107.7 . . ? C20D C21D C22D 113.7(2) . . ? C20D C21D H21C 108.8 . . ? C22D C21D H21C 108.8 . . ? C20D C21D H21D 108.8 . . ? C22D C21D H21D 108.8 . . ? H21C C21D H21D 107.7 . . ? C23D C22D C21D 113.8(2) . . ? C23D C22D H22B 108.8 . . ? C21D C22D H22B 108.8 . . ? C23D C22D H22C 108.8 . . ? C21D C22D H22C 108.8 . . ? H22B C22D H22C 107.7 . . ? C22D C23D C24D 112.8(2) . . ? C22D C23D H23D 109.0 . . ? C24D C23D H23D 109.0 . . ? C22D C23D H23E 109.0 . . ? C24D C23D H23E 109.0 . . ? H23D C23D H23E 107.8 . . ? C23D C24D H24C 109.5 . . ? C23D C24D H24D 109.5 . . ? H24C C24D H24D 109.5 . . ? C23D C24D H24E 109.5 . . ? H24C C24D H24E 109.5 . . ? H24D C24D H24E 109.5 . . ? O2B C31D C32D 115.2(2) . . ? O2B C31D H31A 108.5 . . ? C32D C31D H31A 108.5 . . ? O2B C31D H31B 108.5 . . ? C32D C31D H31B 108.5 . . ? H31A C31D H31B 107.5 . . ? C31D C32D C33D 109.0(2) . . ? C31D C32D H32C 109.9 . . ? C33D C32D H32C 109.9 . . ? C31D C32D H32D 109.9 . . ? C33D C32D H32D 109.9 . . ? H32C C32D H32D 108.3 . . ? C34D C33D C32D 114.4(2) . . ? C34D C33D H33A 108.7 . . ? C32D C33D H33A 108.7 . . ? C34D C33D H33B 108.7 . . ? C32D C33D H33B 108.7 . . ? H33A C33D H33B 107.6 . . ? C33D C34D C35D 112.1(2) . . ? C33D C34D H34D 109.2 . . ? C35D C34D H34D 109.2 . . ? C33D C34D H34E 109.2 . . ? C35D C34D H34E 109.2 . . ? H34D C34D H34E 107.9 . . ? C36D C35D C34D 113.5(2) . . ? C36D C35D H35A 108.9 . . ? C34D C35D H35A 108.9 . . ? C36D C35D H35B 108.9 . . ? C34D C35D H35B 108.9 . . ? H35A C35D H35B 107.7 . . ? C35D C36D C37D 113.2(2) . . ? C35D C36D H36C 108.9 . . ? C37D C36D H36C 108.9 . . ? C35D C36D H36D 108.9 . . ? C37D C36D H36D 108.9 . . ? H36C C36D H36D 107.7 . . ? C38D C37D C36D 113.3(2) . . ? C38D C37D H37A 108.9 . . ? C36D C37D H37A 108.9 . . ? C38D C37D H37B 108.9 . . ? C36D C37D H37B 108.9 . . ? H37A C37D H37B 107.7 . . ? C37D C38D C39D 113.3(2) . . ? C37D C38D H38C 108.9 . . ? C39D C38D H38C 108.9 . . ? C37D C38D H38D 108.9 . . ? C39D C38D H38D 108.9 . . ? H38C C38D H38D 107.7 . . ? C38D C39D C40D 112.9(2) . . ? C38D C39D H39C 109.0 . . ? C40D C39D H39C 109.0 . . ? C38D C39D H39D 109.0 . . ? C40D C39D H39D 109.0 . . ? H39C C39D H39D 107.8 . . ? C41D C40D C39D 113.4(2) . . ? C41D C40D H40C 108.9 . . ? C39D C40D H40C 108.9 . . ? C41D C40D H40D 108.9 . . ? C39D C40D H40D 108.9 . . ? H40C C40D H40D 107.7 . . ? C40D C41D C42D 113.2(2) . . ? C40D C41D H41A 108.9 . . ? C42D C41D H41A 108.9 . . ? C40D C41D H41B 108.9 . . ? C42D C41D H41B 108.9 . . ? H41A C41D H41B 107.7 . . ? C43D C42D C41D 114.1(2) . . ? C43D C42D H42C 108.7 . . ? C41D C42D H42C 108.7 . . ? C43D C42D H42D 108.7 . . ? C41D C42D H42D 108.7 . . ? H42C C42D H42D 107.6 . . ? C42D C43D C44D 112.3(2) . . ? C42D C43D H43B 109.1 . . ? C44D C43D H43B 109.1 . . ? C42D C43D H43C 109.1 . . ? C44D C43D H43C 109.1 . . ? H43B C43D H43C 107.9 . . ? C43D C44D H44F 109.5 . . ? C43D C44D H44G 109.5 . . ? H44F C44D H44G 109.5 . . ? C43D C44D H44H 109.5 . . ? H44F C44D H44H 109.5 . . ? H44G C44D H44H 109.5 . . ? O3B C51D C52D 112.2(2) . . ? O3B C51D H51C 109.2 . . ? C52D C51D H51C 109.2 . . ? O3B C51D H51D 109.2 . . ? C52D C51D H51D 109.2 . . ? H51C C51D H51D 107.9 . . ? C51D C52D C53D 115.2(2) . . ? C51D C52D H52E 108.5 . . ? C53D C52D H52E 108.5 . . ? C51D C52D H52F 108.5 . . ? C53D C52D H52F 108.5 . . ? H52E C52D H52F 107.5 . . ? C52D C53D C54D 113.5(2) . . ? C52D C53D H53E 108.9 . . ? C54D C53D H53E 108.9 . . ? C52D C53D H53F 108.9 . . ? C54D C53D H53F 108.9 . . ? H53E C53D H53F 107.7 . . ? C55D C54D C53D 114.2(2) . . ? C55D C54D H54E 108.7 . . ? C53D C54D H54E 108.7 . . ? C55D C54D H54F 108.7 . . ? C53D C54D H54F 108.7 . . ? H54E C54D H54F 107.6 . . ? C54D C55D C56D 114.5(2) . . ? C54D C55D H55C 108.6 . . ? C56D C55D H55C 108.6 . . ? C54D C55D H55D 108.6 . . ? C56D C55D H55D 108.6 . . ? H55C C55D H55D 107.6 . . ? C57D C56D C55D 113.6(2) . . ? C57D C56D H56C 108.9 . . ? C55D C56D H56C 108.9 . . ? C57D C56D H56D 108.9 . . ? C55D C56D H56D 108.9 . . ? H56C C56D H56D 107.7 . . ? C56D C57D C58D 114.6(2) . . ? C56D C57D H57C 108.6 . . ? C58D C57D H57C 108.6 . . ? C56D C57D H57D 108.6 . . ? C58D C57D H57D 108.6 . . ? H57C C57D H57D 107.6 . . ? C59D C58D C57D 113.6(2) . . ? C59D C58D H58A 108.8 . . ? C57D C58D H58A 108.8 . . ? C59D C58D H58B 108.8 . . ? C57D C58D H58B 108.8 . . ? H58A C58D H58B 107.7 . . ? C58D C59D C60D 114.7(2) . . ? C58D C59D H59C 108.6 . . ? C60D C59D H59C 108.6 . . ? C58D C59D H59D 108.6 . . ? C60D C59D H59D 108.6 . . ? H59C C59D H59D 107.6 . . ? C61D C60D C59D 113.9(2) . . ? C61D C60D H60A 108.8 . . ? C59D C60D H60A 108.8 . . ? C61D C60D H60B 108.8 . . ? C59D C60D H60B 108.8 . . ? H60A C60D H60B 107.7 . . ? C62D C61D C60D 114.6(2) . . ? C62D C61D H61C 108.6 . . ? C60D C61D H61C 108.6 . . ? C62D C61D H61D 108.6 . . ? C60D C61D H61D 108.6 . . ? H61C C61D H61D 107.6 . . ? C61D C62D C63D 114.3(2) . . ? C61D C62D H62A 108.7 . . ? C63D C62D H62A 108.7 . . ? C61D C62D H62B 108.7 . . ? C63D C62D H62B 108.7 . . ? H62A C62D H62B 107.6 . . ? C64D C63D C62D 113.6(3) . . ? C64D C63D H63C 108.8 . . ? C62D C63D H63C 108.8 . . ? C64D C63D H63D 108.8 . . ? C62D C63D H63D 108.8 . . ? H63C C63D H63D 107.7 . . ? C63D C64D H64A 109.5 . . ? C63D C64D H64B 109.5 . . ? H64A C64D H64B 109.5 . . ? C63D C64D H64C 109.5 . . ? H64A C64D H64C 109.5 . . ? H64B C64D H64C 109.5 . . ? O4B C71D C72D 108.8(2) . . ? O4B C71D H71A 109.9 . . ? C72D C71D H71A 109.9 . . ? O4B C71D H71B 109.9 . . ? C72D C71D H71B 109.9 . . ? H71A C71D H71B 108.3 . . ? C71D C72D C73D 112.3(2) . . ? C71D C72D H72A 109.1 . . ? C73D C72D H72A 109.1 . . ? C71D C72D H72B 109.1 . . ? C73D C72D H72B 109.1 . . ? H72A C72D H72B 107.9 . . ? C74D C73D C72D 113.5(2) . . ? C74D C73D H73A 108.9 . . ? C72D C73D H73A 108.9 . . ? C74D C73D H73B 108.9 . . ? C72D C73D H73B 108.9 . . ? H73A C73D H73B 107.7 . . ? C73D C74D C75D 113.2(2) . . ? C73D C74D H74A 108.9 . . ? C75D C74D H74A 108.9 . . ? C73D C74D H74B 108.9 . . ? C75D C74D H74B 108.9 . . ? H74A C74D H74B 107.8 . . ? C76D C75D C74D 114.2(2) . . ? C76D C75D H75A 108.7 . . ? C74D C75D H75A 108.7 . . ? C76D C75D H75B 108.7 . . ? C74D C75D H75B 108.7 . . ? H75A C75D H75B 107.6 . . ? C75D C76D C77D 113.4(2) . . ? C75D C76D H76A 108.9 . . ? C77D C76D H76A 108.9 . . ? C75D C76D H76B 108.9 . . ? C77D C76D H76B 108.9 . . ? H76A C76D H76B 107.7 . . ? C78D C77D C76D 114.2(2) . . ? C78D C77D H77A 108.7 . . ? C76D C77D H77A 108.7 . . ? C78D C77D H77B 108.7 . . ? C76D C77D H77B 108.7 . . ? H77A C77D H77B 107.6 . . ? C77D C78D C79D 113.3(2) . . ? C77D C78D H78A 108.9 . . ? C79D C78D H78A 108.9 . . ? C77D C78D H78B 108.9 . . ? C79D C78D H78B 108.9 . . ? H78A C78D H78B 107.7 . . ? C78D C79D C80D 113.6(2) . . ? C78D C79D H79A 108.8 . . ? C80D C79D H79A 108.8 . . ? C78D C79D H79B 108.8 . . ? C80D C79D H79B 108.8 . . ? H79A C79D H79B 107.7 . . ? C81D C80D C79D 113.0(2) . . ? C81D C80D H80A 109.0 . . ? C79D C80D H80A 109.0 . . ? C81D C80D H80B 109.0 . . ? C79D C80D H80B 109.0 . . ? H80A C80D H80B 107.8 . . ? C80D C81D C82D 113.5(2) . . ? C80D C81D H81C 108.9 . . ? C82D C81D H81C 108.9 . . ? C80D C81D H81D 108.9 . . ? C82D C81D H81D 108.9 . . ? H81C C81D H81D 107.7 . . ? C81D C82D C83D 113.1(2) . . ? C81D C82D H82A 109.0 . . ? C83D C82D H82A 109.0 . . ? C81D C82D H82B 109.0 . . ? C83D C82D H82B 109.0 . . ? H82A C82D H82B 107.8 . . ? C84D C83D C82D 113.0(2) . . ? C84D C83D H83A 109.0 . . ? C82D C83D H83A 109.0 . . ? C84D C83D H83B 109.0 . . ? C82D C83D H83B 109.0 . . ? H83A C83D H83B 107.8 . . ? C83D C84D H84A 109.5 . . ? C83D C84D H84B 109.5 . . ? H84A C84D H84B 109.5 . . ? C83D C84D H84C 109.5 . . ? H84A C84D H84C 109.5 . . ? H84B C84D H84C 109.5 . . ? 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 C31C O2A C20A C25A -69.9(3) . . . . ? C31C O2A C20A C21A 113.4(2) . . . . ? O2A C20A C21A C22A 179.9(2) . . . . ? C25A C20A C21A C22A 3.2(3) . . . . ? O2A C20A C21A C1A 3.9(3) . . . . ? C25A C20A C21A C1A -172.8(2) . . . . ? C55A C1A C21A C22A -96.5(3) . . . . ? C55A C1A C21A C20A 79.4(3) . . . . ? C20A C21A C22A C23A 1.1(4) . . . . ? C1A C21A C22A C23A 177.1(2) . . . . ? C21A C22A C23A C24A -3.3(4) . . . . ? C22A C23A C24A C25A 1.2(4) . . . . ? O2A C20A C25A C24A 178.2(2) . . . . ? C21A C20A C25A C24A -5.2(3) . . . . ? O2A C20A C25A C2A -6.7(3) . . . . ? C21A C20A C25A C2A 169.9(2) . . . . ? C23A C24A C25A C20A 3.0(3) . . . . ? C23A C24A C25A C2A -172.2(2) . . . . ? C31A C2A C25A C20A -76.6(3) . . . . ? C31A C2A C25A C24A 98.5(3) . . . . ? C51C O3A C30A C31A 103.9(2) . . . . ? C51C O3A C30A C35A -76.8(3) . . . . ? O3A C30A C31A C32A -175.5(2) . . . . ? C35A C30A C31A C32A 5.3(3) . . . . ? O3A C30A C31A C2A 6.9(3) . . . . ? C35A C30A C31A C2A -172.4(2) . . . . ? C25A C2A C31A C32A -62.7(3) . . . . ? C25A C2A C31A C30A 114.9(2) . . . . ? C30A C31A C32A C33A -1.4(3) . . . . ? C2A C31A C32A C33A 176.3(2) . . . . ? C31A C32A C33A C34A -2.8(4) . . . . ? C32A C33A C34A C35A 3.2(4) . . . . ? C33A C34A C35A C30A 0.5(4) . . . . ? C33A C34A C35A C3A -175.2(2) . . . . ? O3A C30A C35A C34A 176.0(2) . . . . ? C31A C30A C35A C34A -4.8(3) . . . . ? O3A C30A C35A C3A -8.6(3) . . . . ? C31A C30A C35A C3A 170.6(2) . . . . ? C41A C3A C35A C34A 61.5(3) . . . . ? C41A C3A C35A C30A -113.9(3) . . . . ? C71C O4A C40A C41A 78.6(3) . . . . ? C71C O4A C40A C45A -108.8(3) . . . . ? O4A C40A C41A C42A 173.4(2) . . . . ? C45A C40A C41A C42A 1.0(4) . . . . ? O4A C40A C41A C3A 1.1(3) . . . . ? C45A C40A C41A C3A -171.2(2) . . . . ? C35A C3A C41A C42A -96.0(3) . . . . ? C35A C3A C41A C40A 76.0(3) . . . . ? C40A C41A C42A C43A -0.4(4) . . . . ? C3A C41A C42A C43A 171.8(2) . . . . ? C41A C42A C43A C44A 0.3(4) . . . . ? C42A C43A C44A C45A -0.8(4) . . . . ? C43A C44A C45A C40A 1.5(4) . . . . ? C43A C44A C45A C4A -173.2(2) . . . . ? O4A C40A C45A C44A -174.1(2) . . . . ? C41A C40A C45A C44A -1.6(4) . . . . ? O4A C40A C45A C4A 0.7(3) . . . . ? C41A C40A C45A C4A 173.2(2) . . . . ? C51A C4A C45A C44A 95.9(3) . . . . ? C51A C4A C45A C40A -78.7(3) . . . . ? C11C O1A C50A C55A -104.9(2) . . . . ? C11C O1A C50A C51A 77.2(3) . . . . ? O1A C50A C51A C52A -175.8(2) . . . . ? C55A C50A C51A C52A 6.3(3) . . . . ? O1A C50A C51A C4A 6.1(3) . . . . ? C55A C50A C51A C4A -171.7(2) . . . . ? C45A C4A C51A C52A -62.7(3) . . . . ? C45A C4A C51A C50A 115.3(2) . . . . ? C50A C51A C52A C53A -1.8(3) . . . . ? C4A C51A C52A C53A 176.3(2) . . . . ? C51A C52A C53A C54A -2.4(4) . . . . ? C52A C53A C54A C55A 2.2(4) . . . . ? C53A C54A C55A C50A 2.2(3) . . . . ? C53A C54A C55A C1A -173.5(2) . . . . ? O1A C50A C55A C54A 175.6(2) . . . . ? C51A C50A C55A C54A -6.5(3) . . . . ? O1A C50A C55A C1A -8.9(3) . . . . ? C51A C50A C55A C1A 169.0(2) . . . . ? C21A C1A C55A C54A 63.9(3) . . . . ? C21A C1A C55A C50A -111.6(2) . . . . ? C50A O1A C11C C12C 153.3(2) . . . . ? O1A C11C C12C C13C 172.4(2) . . . . ? C11C C12C C13C C14C -179.6(2) . . . . ? C12C C13C C14C C15C 178.3(2) . . . . ? C13C C14C C15C C16C -178.5(2) . . . . ? C14C C15C C16C C17C 179.2(2) . . . . ? C15C C16C C17C C18C 179.5(2) . . . . ? C16C C17C C18C C19C -179.7(2) . . . . ? C17C C18C C19C C20C 178.8(2) . . . . ? C18C C19C C20C C21C -178.8(2) . . . . ? C19C C20C C21C C22C 179.2(2) . . . . ? C20C C21C C22C C23C 179.9(2) . . . . ? C21C C22C C23C C24C -177.8(2) . . . . ? C20A O2A C31C C32C -118.7(2) . . . . ? O2A C31C C32C C33C 176.3(2) . . . . ? C31C C32C C33C C34C 173.1(2) . . . . ? C32C C33C C34C C35C 169.5(2) . . . . ? C33C C34C C35C C36C 179.7(2) . . . . ? C34C C35C C36C C37C 175.7(2) . . . . ? C35C C36C C37C C38C -179.7(2) . . . . ? C36C C37C C38C C39C 179.7(2) . . . . ? C37C C38C C39C C40C 179.6(2) . . . . ? C38C C39C C40C C41C -179.9(2) . . . . ? C39C C40C C41C C42C 178.9(2) . . . . ? C40C C41C C42C C43C 180.0(2) . . . . ? C41C C42C C43C C44C 178.9(2) . . . . ? C30A O3A C51C C52C -155.0(2) . . . . ? O3A C51C C52C C53C -60.3(3) . . . . ? C51C C52C C53C C54C 178.5(2) . . . . ? C52C C53C C54C C55C -176.1(2) . . . . ? C53C C54C C55C C56C 177.1(2) . . . . ? C54C C55C C56C C57C -177.7(2) . . . . ? C55C C56C C57C C58C 179.4(2) . . . . ? C56C C57C C58C C59C -179.5(2) . . . . ? C57C C58C C59C C60C -179.3(2) . . . . ? C58C C59C C60C C61C -179.5(2) . . . . ? C59C C60C C61C C62C 179.0(2) . . . . ? C60C C61C C62C C63C -176.5(2) . . . . ? C61C C62C C63C C64C 178.9(3) . . . . ? C40A O4A C71C C72C 92.5(3) . . . . ? O4A C71C C72C C73C 158.5(2) . . . . ? C71C C72C C73C C74C 179.9(2) . . . . ? C72C C73C C74C C75C 164.0(2) . . . . ? C73C C74C C75C C76C -180.0(2) . . . . ? C74C C75C C76C C77C 175.3(2) . . . . ? C75C C76C C77C C78C 178.6(2) . . . . ? C76C C77C C78C C79C 179.1(2) . . . . ? C77C C78C C79C C80C 178.9(2) . . . . ? C78C C79C C80C C81C 179.4(2) . . . . ? C79C C80C C81C C82C -179.2(2) . . . . ? C80C C81C C82C C83C 176.0(2) . . . . ? C81C C82C C83C C84C -179.0(3) . . . . ? C31D O2B C20B C21B 111.9(2) . . . . ? C31D O2B C20B C25B -73.7(3) . . . . ? O2B C20B C21B C22B 178.0(2) . . . . ? C25B C20B C21B C22B 3.6(3) . . . . ? O2B C20B C21B C1B 2.3(3) . . . . ? C25B C20B C21B C1B -172.1(2) . . . . ? C55B C1B C21B C22B -99.7(3) . . . . ? C55B C1B C21B C20B 75.9(3) . . . . ? C20B C21B C22B C23B -1.3(3) . . . . ? C1B C21B C22B C23B 174.4(2) . . . . ? C21B C22B C23B C24B -1.8(4) . . . . ? C22B C23B C24B C25B 2.7(4) . . . . ? C23B C24B C25B C20B -0.5(3) . . . . ? C23B C24B C25B C2B -175.2(2) . . . . ? O2B C20B C25B C24B -176.9(2) . . . . ? C21B C20B C25B C24B -2.7(3) . . . . ? O2B C20B C25B C2B -2.2(3) . . . . ? C21B C20B C25B C2B 172.0(2) . . . . ? C31B C2B C25B C24B 105.8(3) . . . . ? C31B C2B C25B C20B -68.8(3) . . . . ? C51D O3B C30B C35B -98.7(3) . . . . ? C51D O3B C30B C31B 79.2(3) . . . . ? C35B C30B C31B C32B 6.5(4) . . . . ? O3B C30B C31B C32B -171.4(2) . . . . ? C35B C30B C31B C2B -170.3(2) . . . . ? O3B C30B C31B C2B 11.9(4) . . . . ? C25B C2B C31B C32B -68.5(3) . . . . ? C25B C2B C31B C30B 108.2(3) . . . . ? C30B C31B C32B C33B -2.4(4) . . . . ? C2B C31B C32B C33B 174.5(2) . . . . ? C31B C32B C33B C34B -2.3(4) . . . . ? C32B C33B C34B C35B 3.2(4) . . . . ? C33B C34B C35B C30B 0.8(4) . . . . ? C33B C34B C35B C3B -177.9(2) . . . . ? C31B C30B C35B C34B -5.7(4) . . . . ? O3B C30B C35B C34B 172.2(2) . . . . ? C31B C30B C35B C3B 173.0(2) . . . . ? O3B C30B C35B C3B -9.1(3) . . . . ? C41B C3B C35B C34B 59.2(3) . . . . ? C41B C3B C35B C30B -119.5(2) . . . . ? C71D O4B C40B C41B 65.2(3) . . . . ? C71D O4B C40B C45B -120.2(2) . . . . ? O4B C40B C41B C42B 179.0(2) . . . . ? C45B C40B C41B C42B 4.8(4) . . . . ? O4B C40B C41B C3B 7.2(4) . . . . ? C45B C40B C41B C3B -167.1(2) . . . . ? C35B C3B C41B C40B 76.5(3) . . . . ? C35B C3B C41B C42B -95.2(3) . . . . ? C40B C41B C42B C43B -3.3(4) . . . . ? C3B C41B C42B C43B 168.8(2) . . . . ? C41B C42B C43B C44B -0.2(4) . . . . ? C42B C43B C44B C45B 2.5(4) . . . . ? C43B C44B C45B C40B -1.0(4) . . . . ? C43B C44B C45B C4B -177.4(2) . . . . ? O4B C40B C45B C44B -177.2(2) . . . . ? C41B C40B C45B C44B -2.7(4) . . . . ? O4B C40B C45B C4B -0.8(3) . . . . ? C41B C40B C45B C4B 173.8(2) . . . . ? C51B C4B C45B C44B 99.5(3) . . . . ? C51B C4B C45B C40B -76.8(3) . . . . ? C11D O1B C50B C55B -124.8(2) . . . . ? C11D O1B C50B C51B 56.3(3) . . . . ? O1B C50B C51B C52B -171.9(2) . . . . ? C55B C50B C51B C52B 9.2(3) . . . . ? O1B C50B C51B C4B 12.8(4) . . . . ? C55B C50B C51B C4B -166.0(2) . . . . ? C45B C4B C51B C52B -60.0(3) . . . . ? C45B C4B C51B C50B 115.3(3) . . . . ? C50B C51B C52B C53B -2.0(4) . . . . ? C4B C51B C52B C53B 173.4(2) . . . . ? C51B C52B C53B C54B -4.7(4) . . . . ? C52B C53B C54B C55B 4.5(4) . . . . ? C53B C54B C55B C50B 2.6(4) . . . . ? C53B C54B C55B C1B -174.4(2) . . . . ? O1B C50B C55B C54B 171.6(2) . . . . ? C51B C50B C55B C54B -9.5(4) . . . . ? O1B C50B C55B C1B -11.5(3) . . . . ? C51B C50B C55B C1B 167.4(2) . . . . ? C21B C1B C55B C54B 54.8(3) . . . . ? C21B C1B C55B C50B -122.0(3) . . . . ? C50B O1B C11D C12D 126.4(2) . . . . ? O1B C11D C12D C13D 63.2(3) . . . . ? C11D C12D C13D C14D 176.1(2) . . . . ? C12D C13D C14D C15D -177.5(2) . . . . ? C13D C14D C15D C16D 179.4(2) . . . . ? C14D C15D C16D C17D -178.5(2) . . . . ? C15D C16D C17D C18D 179.7(2) . . . . ? C16D C17D C18D C19D -179.0(2) . . . . ? C17D C18D C19D C20D 179.7(2) . . . . ? C18D C19D C20D C21D -179.8(2) . . . . ? C19D C20D C21D C22D -179.4(2) . . . . ? C20D C21D C22D C23D -179.2(2) . . . . ? C21D C22D C23D C24D -177.7(2) . . . . ? C20B O2B C31D C32D -76.6(3) . . . . ? O2B C31D C32D C33D 179.75(19) . . . . ? C31D C32D C33D C34D -171.2(2) . . . . ? C32D C33D C34D C35D 177.4(2) . . . . ? C33D C34D C35D C36D 176.9(2) . . . . ? C34D C35D C36D C37D -179.7(2) . . . . ? C35D C36D C37D C38D 178.3(2) . . . . ? C36D C37D C38D C39D 179.4(2) . . . . ? C37D C38D C39D C40D -179.6(2) . . . . ? C38D C39D C40D C41D 179.1(2) . . . . ? C39D C40D C41D C42D 179.9(2) . . . . ? C40D C41D C42D C43D 179.8(2) . . . . ? C41D C42D C43D C44D 179.4(2) . . . . ? C30B O3B C51D C52D 166.3(2) . . . . ? O3B C51D C52D C53D 65.2(3) . . . . ? C51D C52D C53D C54D 160.7(3) . . . . ? C52D C53D C54D C55D 174.7(3) . . . . ? C53D C54D C55D C56D 172.8(2) . . . . ? C54D C55D C56D C57D 177.5(2) . . . . ? C55D C56D C57D C58D 177.4(2) . . . . ? C56D C57D C58D C59D 179.8(2) . . . . ? C57D C58D C59D C60D 178.4(2) . . . . ? C58D C59D C60D C61D -179.5(2) . . . . ? C59D C60D C61D C62D 179.4(2) . . . . ? C60D C61D C62D C63D 179.9(2) . . . . ? C61D C62D C63D C64D -178.8(2) . . . . ? C40B O4B C71D C72D 137.4(2) . . . . ? O4B C71D C72D C73D 162.5(2) . . . . ? C71D C72D C73D C74D -172.6(2) . . . . ? C72D C73D C74D C75D 173.8(2) . . . . ? C73D C74D C75D C76D -175.7(2) . . . . ? C74D C75D C76D C77D 178.3(2) . . . . ? C75D C76D C77D C78D -179.6(2) . . . . ? C76D C77D C78D C79D -179.5(2) . . . . ? C77D C78D C79D C80D 179.5(2) . . . . ? C78D C79D C80D C81D -179.5(2) . . . . ? C79D C80D C81D C82D -177.3(2) . . . . ? C80D C81D C82D C83D -179.3(2) . . . . ? C81D C82D C83D C84D -179.0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 74.33 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.374 _refine_diff_density_min -0.226 _refine_diff_density_rms 0.050 #============================================================================== data_am090211 _database_code_depnum_ccdc_archive 'CCDC 755946' #TrackingRef 'am090211.cif' # 6. CRYSTALLOGRAPHY _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 25,26,27,28-tetradodecoxycalix(4)arene _chemical_melting_point '324 - 326' _chemical_formula_moiety 'C76 H120 O4' _chemical_formula_sum 'C76 H120 O4' _chemical_formula_weight 1097.72 _chemical_absolute_configuration ad 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 monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 16.2891(3) _cell_length_b 43.0728(6) _cell_length_c 19.5152(3) _cell_angle_alpha 90.0 _cell_angle_beta 90.418(2) _cell_angle_gamma 90.0 _cell_volume 13691.8(4) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 33786 _cell_measurement_theta_min 2.7068 _cell_measurement_theta_max 67.5028 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.065 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4864 _exptl_absorpt_coefficient_mu 0.475 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.833 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) 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 mirror _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 126053 _diffrn_reflns_av_R_equivalents 0.0958 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -51 _diffrn_reflns_limit_k_max 51 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.71 _diffrn_reflns_theta_max 67.63 _reflns_number_total 24758 _reflns_number_gt 21478 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^+15.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.2(4) _refine_ls_number_reflns 24758 _refine_ls_number_parameters 2882 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1027 _refine_ls_R_factor_gt 0.0894 _refine_ls_wR_factor_ref 0.2550 _refine_ls_wR_factor_gt 0.2340 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _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 O1A O 0.1878(4) 0.17422(12) -0.1226(3) 0.0337(12) Uani 1 1 d . . . O2A O 0.0165(4) 0.17735(12) -0.2086(3) 0.0338(12) Uani 1 1 d . . . O3A O 0.0166(4) 0.14391(13) -0.0339(3) 0.0359(12) Uani 1 1 d . . . O4A O 0.1753(4) 0.15085(13) 0.0533(3) 0.0375(13) Uani 1 1 d . . . C1A C 0.2572(5) 0.16310(16) -0.1570(5) 0.0320(17) Uani 1 1 d . . . C2A C 0.2564(5) 0.16158(17) -0.2280(4) 0.0316(16) Uani 1 1 d . . . C3A C 0.1763(5) 0.16536(18) -0.2679(4) 0.0330(17) Uani 1 1 d . . . H3AA H 0.1866 0.1635 -0.3177 0.040 Uiso 1 1 calc R . . H3AB H 0.1524 0.1861 -0.2590 0.040 Uiso 1 1 calc R . . C4A C 0.1166(5) 0.13995(18) -0.2450(4) 0.0320(17) Uani 1 1 d . . . C5A C 0.0407(5) 0.14633(17) -0.2151(4) 0.0298(16) Uani 1 1 d . . . C6A C -0.0100(5) 0.12292(18) -0.1884(4) 0.0310(16) Uani 1 1 d . . . C7A C -0.0900(5) 0.13040(19) -0.1500(4) 0.0347(17) Uani 1 1 d . . . H7AA H -0.0930 0.1530 -0.1406 0.042 Uiso 1 1 calc R . . H7AB H -0.1380 0.1246 -0.1786 0.042 Uiso 1 1 calc R . . C8A C -0.0917(5) 0.11237(18) -0.0826(4) 0.0335(17) Uani 1 1 d . . . C9A C -0.0344(5) 0.11842(18) -0.0320(4) 0.0326(17) Uani 1 1 d . . . C10A C -0.0219(5) 0.0977(2) 0.0228(5) 0.0364(18) Uani 1 1 d . . . C11A C 0.0505(5) 0.10274(19) 0.0691(4) 0.0351(18) Uani 1 1 d . . . H11A H 0.0493 0.0877 0.1074 0.042 Uiso 1 1 calc R . . H11B H 0.0485 0.1239 0.0887 0.042 Uiso 1 1 calc R . . C12A C 0.1297(5) 0.09859(19) 0.0282(4) 0.0342(18) Uani 1 1 d . . . C13A C 0.1855(5) 0.12279(18) 0.0183(4) 0.0317(16) Uani 1 1 d . . . C14A C 0.2512(5) 0.12041(19) -0.0284(4) 0.0322(17) Uani 1 1 d . . . C15A C 0.3101(5) 0.14704(19) -0.0430(4) 0.0352(17) Uani 1 1 d . . . H15A H 0.2885 0.1664 -0.0226 0.042 Uiso 1 1 calc R . . H15B H 0.3640 0.1426 -0.0215 0.042 Uiso 1 1 calc R . . C16A C 0.3212(5) 0.15160(17) -0.1188(4) 0.0320(16) Uani 1 1 d . . . C17A C 0.3918(5) 0.14157(18) -0.1545(5) 0.0352(17) Uani 1 1 d . . . H17A H 0.4376 0.1341 -0.1290 0.042 Uiso 1 1 calc R . . C18A C 0.3961(5) 0.14239(19) -0.2245(5) 0.0372(18) Uani 1 1 d . . . H18A H 0.4454 0.1368 -0.2470 0.045 Uiso 1 1 calc R . . C19A C 0.3288(5) 0.15137(18) -0.2616(4) 0.0330(17) Uani 1 1 d . . . H19A H 0.3303 0.1508 -0.3102 0.040 Uiso 1 1 calc R . . C20A C 0.1428(5) 0.10914(18) -0.2473(4) 0.0331(17) Uani 1 1 d . . . H20A H 0.1946 0.1042 -0.2665 0.040 Uiso 1 1 calc R . . C21A C 0.0927(5) 0.08548(18) -0.2214(4) 0.0338(17) Uani 1 1 d . . . H21A H 0.1102 0.0645 -0.2237 0.041 Uiso 1 1 calc R . . C22A C 0.0185(5) 0.09264(19) -0.1927(4) 0.0344(17) Uani 1 1 d . . . H22A H -0.0145 0.0763 -0.1753 0.041 Uiso 1 1 calc R . . C23A C -0.1438(5) 0.0869(2) -0.0750(5) 0.0385(19) Uani 1 1 d . . . H23A H -0.1855 0.0832 -0.1082 0.046 Uiso 1 1 calc R . . C24A C -0.1354(6) 0.0670(2) -0.0191(5) 0.041(2) Uani 1 1 d . . . H24A H -0.1721 0.0501 -0.0134 0.050 Uiso 1 1 calc R . . C25A C -0.0733(6) 0.0722(2) 0.0278(5) 0.0401(19) Uani 1 1 d . . . H25A H -0.0655 0.0579 0.0644 0.048 Uiso 1 1 calc R . . C26A C 0.1431(5) 0.0708(2) -0.0063(5) 0.0375(18) Uani 1 1 d . . . H26A H 0.1067 0.0539 0.0008 0.045 Uiso 1 1 calc R . . C27A C 0.2091(6) 0.0672(2) -0.0513(4) 0.0372(18) Uani 1 1 d . . . H27A H 0.2183 0.0479 -0.0735 0.045 Uiso 1 1 calc R . . C28A C 0.2610(6) 0.09215(19) -0.0632(4) 0.0350(18) Uani 1 1 d . . . H28A H 0.3040 0.0901 -0.0955 0.042 Uiso 1 1 calc R . . C29A C 0.1780(5) 0.20739(18) -0.1289(5) 0.0371(18) Uani 1 1 d . . . H29A H 0.1231 0.2131 -0.1115 0.045 Uiso 1 1 calc R . . H29B H 0.1794 0.2129 -0.1781 0.045 Uiso 1 1 calc R . . C30A C 0.2416(6) 0.22648(19) -0.0916(5) 0.042(2) Uani 1 1 d . . . H30A H 0.2973 0.2193 -0.1041 0.050 Uiso 1 1 calc R . . H30B H 0.2352 0.2240 -0.0415 0.050 Uiso 1 1 calc R . . C31A C 0.2310(6) 0.26044(19) -0.1111(5) 0.0403(19) Uani 1 1 d . . . H31A H 0.2353 0.2621 -0.1615 0.048 Uiso 1 1 calc R . . H31B H 0.1748 0.2669 -0.0985 0.048 Uiso 1 1 calc R . . C32A C 0.2904(6) 0.28300(19) -0.0793(5) 0.0402(19) Uani 1 1 d . . . H32A H 0.3469 0.2749 -0.0843 0.048 Uiso 1 1 calc R . . H32B H 0.2789 0.2848 -0.0298 0.048 Uiso 1 1 calc R . . C33A C 0.2850(6) 0.31535(19) -0.1125(5) 0.0379(18) Uani 1 1 d . . . H33A H 0.2953 0.3132 -0.1622 0.045 Uiso 1 1 calc R . . H33B H 0.2283 0.3232 -0.1072 0.045 Uiso 1 1 calc R . . C34A C 0.3436(6) 0.3394(2) -0.0838(5) 0.0404(19) Uani 1 1 d . . . H34A H 0.4006 0.3316 -0.0878 0.048 Uiso 1 1 calc R . . H34B H 0.3321 0.3425 -0.0346 0.048 Uiso 1 1 calc R . . C35A C 0.3368(6) 0.37041(19) -0.1207(5) 0.0376(18) Uani 1 1 d . . . H35A H 0.2803 0.3784 -0.1153 0.045 Uiso 1 1 calc R . . H35B H 0.3459 0.3670 -0.1703 0.045 Uiso 1 1 calc R . . C36A C 0.3968(6) 0.3951(2) -0.0957(5) 0.043(2) Uani 1 1 d . . . H36A H 0.4535 0.3872 -0.1008 0.051 Uiso 1 1 calc R . . H36B H 0.3875 0.3989 -0.0463 0.051 Uiso 1 1 calc R . . C37A C 0.3883(6) 0.4257(2) -0.1345(5) 0.0408(19) Uani 1 1 d . . . H37A H 0.3952 0.4216 -0.1841 0.049 Uiso 1 1 calc R . . H37B H 0.3322 0.4339 -0.1278 0.049 Uiso 1 1 calc R . . C38A C 0.4501(7) 0.4503(2) -0.1124(5) 0.046(2) Uani 1 1 d . . . H38A H 0.5062 0.4422 -0.1202 0.055 Uiso 1 1 calc R . . H38B H 0.4442 0.4539 -0.0626 0.055 Uiso 1 1 calc R . . C39A C 0.4406(6) 0.4811(2) -0.1498(5) 0.043(2) Uani 1 1 d . . . H39A H 0.4448 0.4774 -0.1997 0.051 Uiso 1 1 calc R . . H39B H 0.3851 0.4895 -0.1408 0.051 Uiso 1 1 calc R . . C40A C 0.5042(7) 0.5053(2) -0.1289(6) 0.056(3) Uani 1 1 d . . . H40A H 0.4948 0.5245 -0.1548 0.084 Uiso 1 1 calc R . . H40B H 0.5593 0.4974 -0.1387 0.084 Uiso 1 1 calc R . . H40C H 0.4996 0.5096 -0.0798 0.084 Uiso 1 1 calc R . . C41A C -0.0367(6) 0.18791(19) -0.2627(5) 0.042(2) Uani 1 1 d . . . H41A H -0.0862 0.1746 -0.2657 0.051 Uiso 1 1 calc R . . H41B H -0.0079 0.1871 -0.3072 0.051 Uiso 1 1 calc R . . C42A C -0.0605(6) 0.22116(19) -0.2460(6) 0.046(2) Uani 1 1 d . . . H42A H -0.1005 0.2285 -0.2808 0.055 Uiso 1 1 calc R . . H42B H -0.0881 0.2215 -0.2009 0.055 Uiso 1 1 calc R . . C43A C 0.0118(6) 0.2434(2) -0.2438(6) 0.047(2) Uani 1 1 d . . . H43A H 0.0447 0.2404 -0.2857 0.056 Uiso 1 1 calc R . . H43B H 0.0471 0.2380 -0.2041 0.056 Uiso 1 1 calc R . . C44A C -0.0113(6) 0.27755(19) -0.2385(6) 0.044(2) Uani 1 1 d . . . H44A H -0.0487 0.2828 -0.2770 0.053 Uiso 1 1 calc R . . H44B H -0.0420 0.2807 -0.1954 0.053 Uiso 1 1 calc R . . C45A C 0.0598(6) 0.2996(2) -0.2394(6) 0.045(2) Uani 1 1 d . . . H45A H 0.0938 0.2949 -0.2800 0.053 Uiso 1 1 calc R . . H45B H 0.0941 0.2958 -0.1982 0.053 Uiso 1 1 calc R . . C46A C 0.0372(6) 0.3338(2) -0.2414(5) 0.043(2) Uani 1 1 d . . . H46A H 0.0007 0.3373 -0.2814 0.052 Uiso 1 1 calc R . . H46B H 0.0053 0.3387 -0.1998 0.052 Uiso 1 1 calc R . . C47A C 0.1078(6) 0.3562(2) -0.2455(6) 0.045(2) Uani 1 1 d . . . H47A H 0.1425 0.3505 -0.2849 0.054 Uiso 1 1 calc R . . H47B H 0.1418 0.3541 -0.2035 0.054 Uiso 1 1 calc R . . C48A C 0.0819(6) 0.3899(2) -0.2532(6) 0.046(2) Uani 1 1 d . . . H48A H 0.0511 0.3960 -0.2118 0.056 Uiso 1 1 calc R . . H48B H 0.0439 0.3915 -0.2928 0.056 Uiso 1 1 calc R . . C49A C 0.1515(6) 0.4130(2) -0.2633(6) 0.045(2) Uani 1 1 d . . . H49A H 0.1863 0.4135 -0.2215 0.054 Uiso 1 1 calc R . . H49B H 0.1861 0.4060 -0.3019 0.054 Uiso 1 1 calc R . . C50A C 0.1201(6) 0.4456(2) -0.2781(6) 0.049(2) Uani 1 1 d . . . H50A H 0.0934 0.4537 -0.2363 0.059 Uiso 1 1 calc R . . H50B H 0.0775 0.4443 -0.3144 0.059 Uiso 1 1 calc R . . C51A C 0.1852(7) 0.4690(2) -0.3007(5) 0.048(2) Uani 1 1 d . . . H51A H 0.2150 0.4604 -0.3403 0.057 Uiso 1 1 calc R . . H51B H 0.1573 0.4883 -0.3161 0.057 Uiso 1 1 calc R . . C52A C 0.2458(7) 0.4771(3) -0.2458(6) 0.059(3) Uani 1 1 d . . . H52A H 0.2849 0.4924 -0.2635 0.089 Uiso 1 1 calc R . . H52B H 0.2754 0.4584 -0.2316 0.089 Uiso 1 1 calc R . . H52C H 0.2169 0.4859 -0.2065 0.089 Uiso 1 1 calc R . . C53A C -0.0212(6) 0.17395(19) -0.0395(5) 0.0383(18) Uani 1 1 d . . . H53A H -0.0803 0.1723 -0.0284 0.046 Uiso 1 1 calc R . . H53B H -0.0164 0.1817 -0.0871 0.046 Uiso 1 1 calc R . . C54A C 0.0196(6) 0.1963(2) 0.0088(5) 0.043(2) Uani 1 1 d . . . H54A H 0.0800 0.1944 0.0047 0.052 Uiso 1 1 calc R . . H54B H 0.0046 0.1911 0.0565 0.052 Uiso 1 1 calc R . . C55A C -0.0068(6) 0.2298(2) -0.0074(5) 0.045(2) Uani 1 1 d . . . H55A H -0.0072 0.2326 -0.0578 0.054 Uiso 1 1 calc R . . H55B H -0.0636 0.2329 0.0088 0.054 Uiso 1 1 calc R . . C56A C 0.0473(6) 0.2546(2) 0.0242(5) 0.0408(19) Uani 1 1 d . . . H56A H 0.1055 0.2494 0.0154 0.049 Uiso 1 1 calc R . . H56B H 0.0393 0.2546 0.0745 0.049 Uiso 1 1 calc R . . C57A C 0.0287(6) 0.2872(2) -0.0042(5) 0.043(2) Uani 1 1 d . . . H57A H 0.0299 0.2864 -0.0549 0.052 Uiso 1 1 calc R . . H57B H -0.0275 0.2933 0.0095 0.052 Uiso 1 1 calc R . . C58A C 0.0882(6) 0.3120(2) 0.0201(5) 0.0400(19) Uani 1 1 d . . . H58A H 0.1450 0.3049 0.0111 0.048 Uiso 1 1 calc R . . H58B H 0.0825 0.3145 0.0703 0.048 Uiso 1 1 calc R . . C59A C 0.0751(6) 0.3433(2) -0.0142(5) 0.0416(19) Uani 1 1 d . . . H59A H 0.0788 0.3404 -0.0644 0.050 Uiso 1 1 calc R . . H59B H 0.0188 0.3505 -0.0040 0.050 Uiso 1 1 calc R . . C60A C 0.1347(6) 0.3681(2) 0.0071(5) 0.042(2) Uani 1 1 d . . . H60A H 0.1911 0.3608 -0.0025 0.050 Uiso 1 1 calc R . . H60B H 0.1303 0.3713 0.0571 0.050 Uiso 1 1 calc R . . C61A C 0.1210(6) 0.3991(2) -0.0291(5) 0.042(2) Uani 1 1 d . . . H61A H 0.1245 0.3957 -0.0792 0.051 Uiso 1 1 calc R . . H61B H 0.0646 0.4063 -0.0192 0.051 Uiso 1 1 calc R . . C62A C 0.1800(6) 0.4246(2) -0.0097(5) 0.045(2) Uani 1 1 d . . . H62A H 0.2366 0.4173 -0.0188 0.054 Uiso 1 1 calc R . . H62B H 0.1757 0.4284 0.0402 0.054 Uiso 1 1 calc R . . C63A C 0.1661(7) 0.4550(2) -0.0475(6) 0.051(2) Uani 1 1 d . . . H63A H 0.1704 0.4512 -0.0974 0.061 Uiso 1 1 calc R . . H63B H 0.1095 0.4622 -0.0384 0.061 Uiso 1 1 calc R . . C64A C 0.2254(9) 0.4807(2) -0.0282(6) 0.065(3) Uani 1 1 d . . . H64A H 0.2120 0.4995 -0.0544 0.098 Uiso 1 1 calc R . . H64B H 0.2816 0.4742 -0.0385 0.098 Uiso 1 1 calc R . . H64C H 0.2209 0.4851 0.0209 0.098 Uiso 1 1 calc R . . C65A C 0.2056(6) 0.14904(19) 0.1211(4) 0.0381(18) Uani 1 1 d . . . H65A H 0.2636 0.1422 0.1209 0.046 Uiso 1 1 calc R . . H65B H 0.1734 0.1337 0.1474 0.046 Uiso 1 1 calc R . . C66A C 0.1988(6) 0.1808(2) 0.1543(5) 0.041(2) Uani 1 1 d . . . H66A H 0.1425 0.1888 0.1471 0.049 Uiso 1 1 calc R . . H66B H 0.2079 0.1786 0.2043 0.049 Uiso 1 1 calc R . . C67A C 0.2598(6) 0.2040(2) 0.1263(5) 0.043(2) Uani 1 1 d . . . H67A H 0.2546 0.2044 0.0757 0.052 Uiso 1 1 calc R . . H67B H 0.3160 0.1968 0.1377 0.052 Uiso 1 1 calc R . . C68A C 0.2497(6) 0.2371(2) 0.1529(5) 0.0398(19) Uani 1 1 d . . . H68A H 0.1954 0.2451 0.1382 0.048 Uiso 1 1 calc R . . H68B H 0.2509 0.2368 0.2036 0.048 Uiso 1 1 calc R . . C69A C 0.3160(6) 0.2590(2) 0.1275(5) 0.043(2) Uani 1 1 d . . . H69A H 0.3201 0.2570 0.0771 0.052 Uiso 1 1 calc R . . H69B H 0.3694 0.2526 0.1476 0.052 Uiso 1 1 calc R . . C70A C 0.3005(6) 0.2932(2) 0.1454(5) 0.043(2) Uani 1 1 d . . . H70A H 0.2477 0.2998 0.1246 0.051 Uiso 1 1 calc R . . H70B H 0.2956 0.2953 0.1957 0.051 Uiso 1 1 calc R . . C71A C 0.3677(6) 0.31436(19) 0.1206(5) 0.0408(19) Uani 1 1 d . . . H71A H 0.3756 0.3110 0.0710 0.049 Uiso 1 1 calc R . . H71B H 0.4196 0.3088 0.1443 0.049 Uiso 1 1 calc R . . C72A C 0.3498(6) 0.3490(2) 0.1331(5) 0.044(2) Uani 1 1 d . . . H72A H 0.2985 0.3547 0.1086 0.053 Uiso 1 1 calc R . . H72B H 0.3409 0.3524 0.1826 0.053 Uiso 1 1 calc R . . C73A C 0.4188(6) 0.37004(19) 0.1091(5) 0.0407(19) Uani 1 1 d . . . H73A H 0.4294 0.3659 0.0600 0.049 Uiso 1 1 calc R . . H73B H 0.4694 0.3649 0.1351 0.049 Uiso 1 1 calc R . . C74A C 0.3998(6) 0.4049(2) 0.1182(5) 0.044(2) Uani 1 1 d . . . H74A H 0.3493 0.4100 0.0920 0.053 Uiso 1 1 calc R . . H74B H 0.3889 0.4090 0.1672 0.053 Uiso 1 1 calc R . . C75A C 0.4682(7) 0.4258(2) 0.0947(5) 0.048(2) Uani 1 1 d . . . H75A H 0.4804 0.4212 0.0461 0.057 Uiso 1 1 calc R . . H75B H 0.5183 0.4212 0.1220 0.057 Uiso 1 1 calc R . . C76A C 0.4477(9) 0.4602(2) 0.1016(6) 0.063(3) Uani 1 1 d . . . H76A H 0.4945 0.4727 0.0864 0.094 Uiso 1 1 calc R . . H76B H 0.4358 0.4650 0.1496 0.094 Uiso 1 1 calc R . . H76C H 0.3996 0.4651 0.0731 0.094 Uiso 1 1 calc R . . O1B O 0.6945(4) 0.17935(13) 0.1799(3) 0.0338(12) Uani 1 1 d . . . O2B O 0.6755(4) 0.15018(12) 0.0022(3) 0.0333(12) Uani 1 1 d . . . O3B O 0.5171(3) 0.14434(12) 0.0930(3) 0.0322(11) Uani 1 1 d . . . O4B O 0.5150(4) 0.17780(12) 0.2639(3) 0.0342(12) Uani 1 1 d . . . C1B C 0.7590(5) 0.16435(17) 0.2133(5) 0.0316(17) Uani 1 1 d . . . C2B C 0.8227(5) 0.15178(17) 0.1724(4) 0.0316(16) Uani 1 1 d . . . C3B C 0.8102(5) 0.14792(18) 0.0972(4) 0.0342(17) Uani 1 1 d . . . H3BA H 0.8636 0.1440 0.0748 0.041 Uiso 1 1 calc R . . H3BB H 0.7865 0.1671 0.0775 0.041 Uiso 1 1 calc R . . C4B C 0.7525(5) 0.12084(18) 0.0844(4) 0.0322(16) Uani 1 1 d . . . C5B C 0.6875(5) 0.12307(18) 0.0384(4) 0.0294(16) Uani 1 1 d . . . C6B C 0.6324(5) 0.09809(19) 0.0292(4) 0.0319(17) Uani 1 1 d . . . C7B C 0.5553(6) 0.10151(19) -0.0137(4) 0.0353(18) Uani 1 1 d . . . H7BA H 0.5545 0.0857 -0.0504 0.042 Uiso 1 1 calc R . . H7BB H 0.5540 0.1223 -0.0354 0.042 Uiso 1 1 calc R . . C8B C 0.4806(5) 0.09745(19) 0.0320(5) 0.0358(18) Uani 1 1 d . . . C9B C 0.4682(5) 0.11840(18) 0.0869(5) 0.0339(17) Uani 1 1 d . . . C10B C 0.4092(5) 0.11249(17) 0.1383(4) 0.0318(16) Uani 1 1 d . . . C11B C 0.4131(5) 0.13198(19) 0.2026(5) 0.0356(18) Uani 1 1 d . . . H11C H 0.4134 0.1543 0.1906 0.043 Uiso 1 1 calc R . . H11D H 0.3646 0.1278 0.2315 0.043 Uiso 1 1 calc R . . C12B C 0.4907(5) 0.12374(18) 0.2413(4) 0.0302(16) Uani 1 1 d . . . C13B C 0.5403(5) 0.14691(17) 0.2698(4) 0.0306(16) Uani 1 1 d . . . C14B C 0.6159(5) 0.14013(18) 0.2987(4) 0.0328(17) Uani 1 1 d . . . C15B C 0.6754(5) 0.16547(18) 0.3216(4) 0.0327(17) Uani 1 1 d . . . H15C H 0.6850 0.1641 0.3717 0.039 Uiso 1 1 calc R . . H15D H 0.6519 0.1862 0.3113 0.039 Uiso 1 1 calc R . . C16B C 0.7565(5) 0.16120(17) 0.2835(4) 0.0327(17) Uani 1 1 d . . . C17B C 0.8242(6) 0.14837(18) 0.3152(5) 0.0367(18) Uani 1 1 d . . . H17B H 0.8250 0.1463 0.3637 0.044 Uiso 1 1 calc R . . C18B C 0.8917(5) 0.13828(19) 0.2776(5) 0.0353(18) Uani 1 1 d . . . H18B H 0.9393 0.1308 0.3007 0.042 Uiso 1 1 calc R . . C19B C 0.8895(5) 0.13913(19) 0.2076(5) 0.0358(18) Uani 1 1 d . . . H19B H 0.9344 0.1310 0.1825 0.043 Uiso 1 1 calc R . . C20B C 0.7627(5) 0.09289(17) 0.1198(4) 0.0302(16) Uani 1 1 d . . . H20B H 0.8068 0.0910 0.1516 0.036 Uiso 1 1 calc R . . C21B C 0.7102(6) 0.06776(18) 0.1098(5) 0.0363(18) Uani 1 1 d . . . H21B H 0.7185 0.0490 0.1343 0.044 Uiso 1 1 calc R . . C22B C 0.6461(5) 0.07058(19) 0.0640(5) 0.0355(18) Uani 1 1 d . . . H22B H 0.6107 0.0534 0.0561 0.043 Uiso 1 1 calc R . . C23B C 0.4285(6) 0.0723(2) 0.0270(5) 0.0385(19) Uani 1 1 d . . . H23B H 0.4347 0.0580 -0.0096 0.046 Uiso 1 1 calc R . . C24B C 0.3652(6) 0.0675(2) 0.0764(5) 0.042(2) Uani 1 1 d . . . H24B H 0.3280 0.0507 0.0710 0.050 Uiso 1 1 calc R . . C25B C 0.3580(5) 0.0868(2) 0.1305(5) 0.0383(19) Uani 1 1 d . . . H25B H 0.3173 0.0828 0.1640 0.046 Uiso 1 1 calc R . . C26B C 0.5182(6) 0.09321(18) 0.2458(4) 0.0350(18) Uani 1 1 d . . . H26B H 0.4847 0.0770 0.2277 0.042 Uiso 1 1 calc R . . C27B C 0.5920(5) 0.08583(18) 0.2754(4) 0.0324(17) Uani 1 1 d . . . H27B H 0.6091 0.0648 0.2784 0.039 Uiso 1 1 calc R . . C28B C 0.6415(5) 0.10920(17) 0.3011(4) 0.0303(16) Uani 1 1 d . . . H28B H 0.6935 0.1042 0.3206 0.036 Uiso 1 1 calc R . . C29B C 0.6973(6) 0.21220(18) 0.1902(4) 0.0371(18) Uani 1 1 d . . . H29C H 0.7052 0.2163 0.2397 0.044 Uiso 1 1 calc R . . H29D H 0.6436 0.2211 0.1765 0.044 Uiso 1 1 calc R . . C30B C 0.7655(6) 0.22901(19) 0.1503(5) 0.0395(19) Uani 1 1 d . . . H30C H 0.8195 0.2195 0.1609 0.047 Uiso 1 1 calc R . . H30D H 0.7553 0.2272 0.1004 0.047 Uiso 1 1 calc R . . C31B C 0.7659(6) 0.2632(2) 0.1713(5) 0.043(2) Uani 1 1 d . . . H31C H 0.7787 0.2646 0.2209 0.052 Uiso 1 1 calc R . . H31D H 0.7101 0.2718 0.1641 0.052 Uiso 1 1 calc R . . C32B C 0.8278(6) 0.28338(19) 0.1318(5) 0.043(2) Uani 1 1 d . . . H32C H 0.8839 0.2750 0.1384 0.051 Uiso 1 1 calc R . . H32D H 0.8146 0.2827 0.0822 0.051 Uiso 1 1 calc R . . C33B C 0.8248(7) 0.3167(2) 0.1569(5) 0.047(2) Uani 1 1 d . . . H33C H 0.8404 0.3172 0.2060 0.056 Uiso 1 1 calc R . . H33D H 0.7677 0.3244 0.1529 0.056 Uiso 1 1 calc R . . C34B C 0.8816(6) 0.33887(18) 0.1175(5) 0.041(2) Uani 1 1 d . . . H34C H 0.8668 0.3384 0.0682 0.050 Uiso 1 1 calc R . . H34D H 0.9391 0.3317 0.1223 0.050 Uiso 1 1 calc R . . C35B C 0.8744(7) 0.3723(2) 0.1444(5) 0.046(2) Uani 1 1 d . . . H35C H 0.8164 0.3791 0.1405 0.056 Uiso 1 1 calc R . . H35D H 0.8897 0.3726 0.1936 0.056 Uiso 1 1 calc R . . C36B C 0.9284(6) 0.39525(19) 0.1061(5) 0.043(2) Uani 1 1 d . . . H36C H 0.9867 0.3892 0.1122 0.051 Uiso 1 1 calc R . . H36D H 0.9152 0.3942 0.0566 0.051 Uiso 1 1 calc R . . C37B C 0.9174(6) 0.4285(2) 0.1309(5) 0.045(2) Uani 1 1 d . . . H37C H 0.9328 0.4296 0.1800 0.055 Uiso 1 1 calc R . . H37D H 0.8586 0.4341 0.1269 0.055 Uiso 1 1 calc R . . C38B C 0.9681(6) 0.4523(2) 0.0915(5) 0.044(2) Uani 1 1 d . . . H38C H 1.0271 0.4474 0.0977 0.053 Uiso 1 1 calc R . . H38D H 0.9550 0.4504 0.0420 0.053 Uiso 1 1 calc R . . C39B C 0.9527(6) 0.4856(2) 0.1143(5) 0.046(2) Uani 1 1 d . . . H39C H 0.9671 0.4876 0.1634 0.055 Uiso 1 1 calc R . . H39D H 0.8936 0.4904 0.1089 0.055 Uiso 1 1 calc R . . C40B C 1.0026(8) 0.5089(2) 0.0731(6) 0.056(3) Uani 1 1 d . . . H40D H 0.9916 0.5299 0.0899 0.085 Uiso 1 1 calc R . . H40E H 0.9871 0.5075 0.0246 0.085 Uiso 1 1 calc R . . H40F H 1.0612 0.5043 0.0784 0.085 Uiso 1 1 calc R . . C41B C 0.7099(6) 0.1484(2) -0.0663(4) 0.0377(19) Uani 1 1 d . . . H41C H 0.6861 0.1305 -0.0913 0.045 Uiso 1 1 calc R . . H41D H 0.7702 0.1455 -0.0634 0.045 Uiso 1 1 calc R . . C42B C 0.6899(6) 0.17813(19) -0.1033(5) 0.0393(19) Uani 1 1 d . . . H42C H 0.6298 0.1813 -0.1024 0.047 Uiso 1 1 calc R . . H42D H 0.7062 0.1759 -0.1519 0.047 Uiso 1 1 calc R . . C43B C 0.7314(6) 0.20669(19) -0.0739(5) 0.0393(19) Uani 1 1 d . . . H43C H 0.7908 0.2023 -0.0684 0.047 Uiso 1 1 calc R . . H43D H 0.7089 0.2107 -0.0277 0.047 Uiso 1 1 calc R . . C44B C 0.7211(6) 0.23586(19) -0.1171(5) 0.0397(19) Uani 1 1 d . . . H44C H 0.7402 0.2315 -0.1642 0.048 Uiso 1 1 calc R . . H44D H 0.6620 0.2412 -0.1198 0.048 Uiso 1 1 calc R . . C45B C 0.7677(6) 0.26324(19) -0.0889(5) 0.042(2) Uani 1 1 d . . . H45C H 0.8262 0.2573 -0.0838 0.051 Uiso 1 1 calc R . . H45D H 0.7467 0.2680 -0.0426 0.051 Uiso 1 1 calc R . . C46B C 0.7626(6) 0.2925(2) -0.1323(5) 0.0400(19) Uani 1 1 d . . . H46C H 0.7833 0.2879 -0.1788 0.048 Uiso 1 1 calc R . . H46D H 0.7044 0.2989 -0.1368 0.048 Uiso 1 1 calc R . . C47B C 0.8116(6) 0.31927(19) -0.1022(5) 0.0406(19) Uani 1 1 d . . . H47C H 0.8692 0.3124 -0.0958 0.049 Uiso 1 1 calc R . . H47D H 0.7894 0.3242 -0.0563 0.049 Uiso 1 1 calc R . . C48B C 0.8110(6) 0.3489(2) -0.1453(5) 0.042(2) Uani 1 1 d . . . H48C H 0.8344 0.3444 -0.1909 0.051 Uiso 1 1 calc R . . H48D H 0.7537 0.3559 -0.1521 0.051 Uiso 1 1 calc R . . C49B C 0.8606(6) 0.37487(19) -0.1112(5) 0.0400(19) Uani 1 1 d . . . H49C H 0.9175 0.3675 -0.1041 0.048 Uiso 1 1 calc R . . H49D H 0.8370 0.3790 -0.0655 0.048 Uiso 1 1 calc R . . C50B C 0.8635(6) 0.4055(2) -0.1510(5) 0.043(2) Uani 1 1 d . . . H50C H 0.8871 0.4016 -0.1968 0.051 Uiso 1 1 calc R . . H50D H 0.8068 0.4133 -0.1577 0.051 Uiso 1 1 calc R . . C51B C 0.9138(7) 0.4301(2) -0.1148(6) 0.050(2) Uani 1 1 d . . . H51C H 0.9709 0.4225 -0.1098 0.060 Uiso 1 1 calc R . . H51D H 0.8916 0.4331 -0.0682 0.060 Uiso 1 1 calc R . . C52B C 0.9156(7) 0.4613(2) -0.1508(6) 0.053(2) Uani 1 1 d . . . H52D H 0.9502 0.4758 -0.1246 0.080 Uiso 1 1 calc R . . H52E H 0.8597 0.4697 -0.1542 0.080 Uiso 1 1 calc R . . H52F H 0.9381 0.4588 -0.1969 0.080 Uiso 1 1 calc R . . C53B C 0.4905(5) 0.17037(17) 0.0542(4) 0.0337(17) Uani 1 1 d . . . H53C H 0.4311 0.1738 0.0614 0.040 Uiso 1 1 calc R . . H53D H 0.4992 0.1663 0.0048 0.040 Uiso 1 1 calc R . . C54B C 0.5372(6) 0.19877(19) 0.0752(5) 0.0389(18) Uani 1 1 d . . . H54C H 0.5967 0.1940 0.0744 0.047 Uiso 1 1 calc R . . H54D H 0.5227 0.2040 0.1230 0.047 Uiso 1 1 calc R . . C55B C 0.5211(6) 0.22694(19) 0.0302(5) 0.0376(18) Uani 1 1 d . . . H55C H 0.5387 0.2222 -0.0171 0.045 Uiso 1 1 calc R . . H55D H 0.4614 0.2311 0.0289 0.045 Uiso 1 1 calc R . . C56B C 0.5650(6) 0.25566(19) 0.0544(5) 0.0392(19) Uani 1 1 d . . . H56C H 0.6239 0.2505 0.0605 0.047 Uiso 1 1 calc R . . H56D H 0.5433 0.2613 0.1000 0.047 Uiso 1 1 calc R . . C57B C 0.5587(6) 0.28403(19) 0.0081(5) 0.0392(19) Uani 1 1 d . . . H57C H 0.5816 0.2788 -0.0374 0.047 Uiso 1 1 calc R . . H57D H 0.5000 0.2894 0.0015 0.047 Uiso 1 1 calc R . . C58B C 0.6036(6) 0.3119(2) 0.0368(5) 0.043(2) Uani 1 1 d . . . H58C H 0.6613 0.3059 0.0460 0.052 Uiso 1 1 calc R . . H58D H 0.5787 0.3175 0.0813 0.052 Uiso 1 1 calc R . . C59B C 0.6033(6) 0.34063(19) -0.0090(5) 0.0401(19) Uani 1 1 d . . . H59C H 0.6283 0.3351 -0.0534 0.048 Uiso 1 1 calc R . . H59D H 0.5456 0.3467 -0.0181 0.048 Uiso 1 1 calc R . . C60B C 0.6485(6) 0.3682(2) 0.0206(5) 0.042(2) Uani 1 1 d . . . H60C H 0.7058 0.3619 0.0307 0.050 Uiso 1 1 calc R . . H60D H 0.6227 0.3739 0.0646 0.050 Uiso 1 1 calc R . . C61B C 0.6502(6) 0.3968(2) -0.0252(5) 0.0399(19) Uani 1 1 d . . . H61C H 0.6769 0.3912 -0.0689 0.048 Uiso 1 1 calc R . . H61D H 0.5930 0.4029 -0.0360 0.048 Uiso 1 1 calc R . . C62B C 0.6943(7) 0.4244(2) 0.0050(5) 0.046(2) Uani 1 1 d . . . H62C H 0.7514 0.4183 0.0163 0.055 Uiso 1 1 calc R . . H62D H 0.6671 0.4302 0.0484 0.055 Uiso 1 1 calc R . . C63B C 0.6964(7) 0.4530(2) -0.0422(5) 0.046(2) Uani 1 1 d . . . H63C H 0.7227 0.4469 -0.0858 0.056 Uiso 1 1 calc R . . H63D H 0.6393 0.4592 -0.0529 0.056 Uiso 1 1 calc R . . C64B C 0.7411(8) 0.4805(2) -0.0134(6) 0.060(3) Uani 1 1 d . . . H64D H 0.7413 0.4973 -0.0473 0.089 Uiso 1 1 calc R . . H64E H 0.7978 0.4746 -0.0022 0.089 Uiso 1 1 calc R . . H64F H 0.7135 0.4876 0.0283 0.089 Uiso 1 1 calc R . . C65B C 0.4674(6) 0.1881(2) 0.3219(5) 0.043(2) Uani 1 1 d . . . H65C H 0.5018 0.1876 0.3640 0.051 Uiso 1 1 calc R . . H65D H 0.4201 0.1740 0.3287 0.051 Uiso 1 1 calc R . . C66B C 0.4372(6) 0.22058(19) 0.3093(5) 0.042(2) Uani 1 1 d . . . H66C H 0.4071 0.2279 0.3501 0.051 Uiso 1 1 calc R . . H66D H 0.3984 0.2204 0.2700 0.051 Uiso 1 1 calc R . . C67B C 0.5075(5) 0.24327(18) 0.2941(5) 0.0389(19) Uani 1 1 d . . . H67C H 0.5511 0.2406 0.3293 0.047 Uiso 1 1 calc R . . H67D H 0.5314 0.2380 0.2491 0.047 Uiso 1 1 calc R . . C68B C 0.4803(6) 0.27687(18) 0.2933(5) 0.0385(19) Uani 1 1 d . . . H68C H 0.4592 0.2824 0.3391 0.046 Uiso 1 1 calc R . . H68D H 0.4348 0.2793 0.2599 0.046 Uiso 1 1 calc R . . C69B C 0.5499(6) 0.29929(19) 0.2745(5) 0.044(2) Uani 1 1 d . . . H69C H 0.5975 0.2954 0.3050 0.053 Uiso 1 1 calc R . . H69D H 0.5673 0.2950 0.2269 0.053 Uiso 1 1 calc R . . C70B C 0.5258(6) 0.33327(19) 0.2800(5) 0.0394(19) Uani 1 1 d . . . H70C H 0.5089 0.3376 0.3277 0.047 Uiso 1 1 calc R . . H70D H 0.4779 0.3372 0.2497 0.047 Uiso 1 1 calc R . . C71B C 0.5953(6) 0.35571(19) 0.2605(5) 0.043(2) Uani 1 1 d . . . H71C H 0.6443 0.3512 0.2891 0.052 Uiso 1 1 calc R . . H71D H 0.6103 0.3522 0.2120 0.052 Uiso 1 1 calc R . . C72B C 0.5712(6) 0.38981(19) 0.2700(5) 0.041(2) Uani 1 1 d . . . H72C H 0.5222 0.3942 0.2414 0.050 Uiso 1 1 calc R . . H72D H 0.5560 0.3932 0.3184 0.050 Uiso 1 1 calc R . . C73B C 0.6392(6) 0.4126(2) 0.2510(5) 0.043(2) Uani 1 1 d . . . H73C H 0.6892 0.4076 0.2778 0.052 Uiso 1 1 calc R . . H73D H 0.6523 0.4101 0.2019 0.052 Uiso 1 1 calc R . . C74B C 0.6156(6) 0.4461(2) 0.2644(5) 0.043(2) Uani 1 1 d . . . H74C H 0.5982 0.4481 0.3127 0.051 Uiso 1 1 calc R . . H74D H 0.5678 0.4514 0.2350 0.051 Uiso 1 1 calc R . . C75B C 0.6838(7) 0.4696(2) 0.2510(6) 0.051(2) Uani 1 1 d . . . H75C H 0.6676 0.4899 0.2705 0.062 Uiso 1 1 calc R . . H75D H 0.7343 0.4628 0.2751 0.062 Uiso 1 1 calc R . . C76B C 0.7026(9) 0.4738(3) 0.1753(6) 0.063(3) Uani 1 1 d . . . H76D H 0.7462 0.4893 0.1700 0.095 Uiso 1 1 calc R . . H76E H 0.6530 0.4809 0.1511 0.095 Uiso 1 1 calc R . . H76F H 0.7206 0.4540 0.1559 0.095 Uiso 1 1 calc R . . O1C O 0.9552(4) 0.52962(13) 0.6185(3) 0.0348(12) Uani 1 1 d . . . O2C O 0.7810(4) 0.52493(13) 0.7132(3) 0.0343(12) Uani 1 1 d . . . O3C O 0.7850(3) 0.55660(13) 0.5424(3) 0.0336(12) Uani 1 1 d . . . O4C O 0.9475(4) 0.54973(13) 0.4463(3) 0.0344(12) Uani 1 1 d . . . C1C C 1.0265(5) 0.53802(17) 0.6518(4) 0.0316(17) Uani 1 1 d . . . C2C C 1.0265(5) 0.53873(17) 0.7230(5) 0.0350(18) Uani 1 1 d . . . C3C C 0.9446(5) 0.53464(19) 0.7620(4) 0.0326(17) Uani 1 1 d . . . H3CA H 0.9191 0.5145 0.7497 0.039 Uiso 1 1 calc R . . H3CB H 0.9550 0.5348 0.8120 0.039 Uiso 1 1 calc R . . C4C C 0.8875(5) 0.56108(18) 0.7425(4) 0.0324(17) Uani 1 1 d . . . C5C C 0.8093(5) 0.55542(18) 0.7170(4) 0.0313(16) Uani 1 1 d . . . C6C C 0.7597(5) 0.57918(19) 0.6911(4) 0.0320(16) Uani 1 1 d . . . C7C C 0.6792(5) 0.57263(19) 0.6550(4) 0.0339(17) Uani 1 1 d . . . H7CA H 0.6735 0.5501 0.6465 0.041 Uiso 1 1 calc R . . H7CB H 0.6329 0.5794 0.6839 0.041 Uiso 1 1 calc R . . C8C C 0.6774(5) 0.5900(2) 0.5878(5) 0.0358(18) Uani 1 1 d . . . C9C C 0.7368(5) 0.58261(19) 0.5360(4) 0.0339(17) Uani 1 1 d . . . C10C C 0.7513(5) 0.60281(19) 0.4821(5) 0.0359(18) Uani 1 1 d . . . C11C C 0.8246(5) 0.5974(2) 0.4336(4) 0.0364(18) Uani 1 1 d . . . H11E H 0.8222 0.5761 0.4146 0.044 Uiso 1 1 calc R . . H11F H 0.8221 0.6123 0.3950 0.044 Uiso 1 1 calc R . . C12C C 0.9040(5) 0.60184(19) 0.4737(4) 0.0341(17) Uani 1 1 d . . . C13C C 0.9599(5) 0.57732(18) 0.4815(4) 0.0320(16) Uani 1 1 d . . . C14C C 1.0275(5) 0.58019(18) 0.5252(4) 0.0307(16) Uani 1 1 d . . . C15C C 1.0865(5) 0.55336(19) 0.5374(4) 0.0345(17) Uani 1 1 d . . . H15E H 1.0652 0.5344 0.5148 0.041 Uiso 1 1 calc R . . H15F H 1.1406 0.5583 0.5175 0.041 Uiso 1 1 calc R . . C16C C 1.0958(5) 0.54771(18) 0.6135(5) 0.0345(17) Uani 1 1 d . . . C17C C 1.1661(5) 0.55523(19) 0.6487(5) 0.0357(18) Uani 1 1 d . . . H17C H 1.2135 0.5613 0.6238 0.043 Uiso 1 1 calc R . . C18C C 1.1697(5) 0.5543(2) 0.7189(5) 0.0377(18) Uani 1 1 d . . . H18C H 1.2198 0.5585 0.7423 0.045 Uiso 1 1 calc R . . C19C C 1.0974(6) 0.54675(18) 0.7566(4) 0.0354(18) Uani 1 1 d . . . H19C H 1.0987 0.5473 0.8052 0.042 Uiso 1 1 calc R . . C20C C 0.9156(6) 0.59179(19) 0.7447(4) 0.0346(18) Uani 1 1 d . . . H20C H 0.9688 0.5962 0.7626 0.042 Uiso 1 1 calc R . . C21C C 0.8663(5) 0.61590(17) 0.7211(4) 0.0341(17) Uani 1 1 d . . . H21C H 0.8853 0.6367 0.7237 0.041 Uiso 1 1 calc R . . C22C C 0.7901(5) 0.60968(18) 0.6941(4) 0.0325(17) Uani 1 1 d . . . H22C H 0.7573 0.6263 0.6772 0.039 Uiso 1 1 calc R . . C23C C 0.6301(5) 0.6161(2) 0.5793(5) 0.0381(19) Uani 1 1 d . . . H23C H 0.5895 0.6211 0.6122 0.046 Uiso 1 1 calc R . . C24C C 0.6411(6) 0.6356(2) 0.5227(5) 0.041(2) Uani 1 1 d . . . H24C H 0.6061 0.6530 0.5161 0.050 Uiso 1 1 calc R . . C25C C 0.7035(6) 0.62936(19) 0.4758(5) 0.0388(19) Uani 1 1 d . . . H25C H 0.7133 0.6435 0.4394 0.047 Uiso 1 1 calc R . . C26C C 0.9179(5) 0.62962(19) 0.5078(5) 0.0361(18) Uani 1 1 d . . . H26C H 0.8807 0.6464 0.5019 0.043 Uiso 1 1 calc R . . C27C C 0.9851(5) 0.63303(19) 0.5501(5) 0.0366(18) Uani 1 1 d . . . H27C H 0.9952 0.6522 0.5729 0.044 Uiso 1 1 calc R . . C28C C 1.0382(5) 0.60794(19) 0.5592(4) 0.0348(17) Uani 1 1 d . . . H28C H 1.0834 0.6101 0.5899 0.042 Uiso 1 1 calc R . . C29C C 0.9590(6) 0.5004(2) 0.5829(5) 0.0384(19) Uani 1 1 d . . . H29E H 1.0170 0.4953 0.5727 0.046 Uiso 1 1 calc R . . H29F H 0.9288 0.5020 0.5389 0.046 Uiso 1 1 calc R . . C30C C 0.9222(6) 0.47460(19) 0.6257(5) 0.0375(18) Uani 1 1 d . . . H30E H 0.8636 0.4792 0.6341 0.045 Uiso 1 1 calc R . . H30F H 0.9508 0.4737 0.6706 0.045 Uiso 1 1 calc R . . C31C C 0.9295(6) 0.44308(19) 0.5900(5) 0.0391(19) Uani 1 1 d . . . H31E H 0.9062 0.4447 0.5431 0.047 Uiso 1 1 calc R . . H31F H 0.9882 0.4375 0.5860 0.047 Uiso 1 1 calc R . . C32C C 0.8847(6) 0.41754(19) 0.6291(5) 0.043(2) Uani 1 1 d . . . H32E H 0.9062 0.4169 0.6766 0.052 Uiso 1 1 calc R . . H32F H 0.8257 0.4229 0.6312 0.052 Uiso 1 1 calc R . . C33C C 0.8932(6) 0.3854(2) 0.5975(6) 0.046(2) Uani 1 1 d . . . H33E H 0.9516 0.3791 0.5993 0.055 Uiso 1 1 calc R . . H33F H 0.8762 0.3863 0.5487 0.055 Uiso 1 1 calc R . . C34C C 0.8409(6) 0.3609(2) 0.6348(5) 0.044(2) Uani 1 1 d . . . H34E H 0.8574 0.3605 0.6837 0.053 Uiso 1 1 calc R . . H34F H 0.7826 0.3674 0.6325 0.053 Uiso 1 1 calc R . . C35C C 0.8479(6) 0.3283(2) 0.6059(5) 0.047(2) Uani 1 1 d . . . H35E H 0.9057 0.3213 0.6096 0.057 Uiso 1 1 calc R . . H35F H 0.8325 0.3286 0.5568 0.057 Uiso 1 1 calc R . . C36C C 0.7930(6) 0.3052(2) 0.6434(6) 0.045(2) Uani 1 1 d . . . H36E H 0.8087 0.3049 0.6925 0.054 Uiso 1 1 calc R . . H36F H 0.7354 0.3124 0.6402 0.054 Uiso 1 1 calc R . . C37C C 0.7985(6) 0.2724(2) 0.6151(6) 0.048(2) Uani 1 1 d . . . H37E H 0.8562 0.2653 0.6175 0.058 Uiso 1 1 calc R . . H37F H 0.7816 0.2726 0.5662 0.058 Uiso 1 1 calc R . . C38C C 0.7442(7) 0.2494(2) 0.6542(5) 0.047(2) Uani 1 1 d . . . H38E H 0.7603 0.2496 0.7032 0.057 Uiso 1 1 calc R . . H38F H 0.6863 0.2563 0.6509 0.057 Uiso 1 1 calc R . . C39C C 0.7508(7) 0.2164(2) 0.6270(6) 0.051(2) Uani 1 1 d . . . H39E H 0.8090 0.2099 0.6285 0.061 Uiso 1 1 calc R . . H39F H 0.7324 0.2160 0.5786 0.061 Uiso 1 1 calc R . . C40C C 0.6996(8) 0.1935(2) 0.6681(6) 0.057(3) Uani 1 1 d . . . H40G H 0.7072 0.1725 0.6497 0.086 Uiso 1 1 calc R . . H40H H 0.6415 0.1992 0.6647 0.086 Uiso 1 1 calc R . . H40I H 0.7171 0.1939 0.7162 0.086 Uiso 1 1 calc R . . C41C C 0.7345(7) 0.51578(19) 0.7727(5) 0.042(2) Uani 1 1 d . . . H41E H 0.6848 0.5289 0.7769 0.050 Uiso 1 1 calc R . . H41F H 0.7683 0.5184 0.8147 0.050 Uiso 1 1 calc R . . C42C C 0.7104(5) 0.48202(19) 0.7640(4) 0.0357(18) Uani 1 1 d . . . H42E H 0.7603 0.4697 0.7544 0.043 Uiso 1 1 calc R . . H42F H 0.6870 0.4744 0.8075 0.043 Uiso 1 1 calc R . . C43C C 0.6485(6) 0.47692(19) 0.7069(5) 0.0382(18) Uani 1 1 d . . . H43E H 0.6655 0.4890 0.6662 0.046 Uiso 1 1 calc R . . H43F H 0.5944 0.4849 0.7216 0.046 Uiso 1 1 calc R . . C44C C 0.6399(6) 0.44279(19) 0.6868(5) 0.042(2) Uani 1 1 d . . . H44E H 0.6048 0.4415 0.6452 0.051 Uiso 1 1 calc R . . H44F H 0.6948 0.4348 0.6746 0.051 Uiso 1 1 calc R . . C45C C 0.6036(5) 0.42168(18) 0.7413(5) 0.0374(18) Uani 1 1 d . . . H45E H 0.5464 0.4281 0.7506 0.045 Uiso 1 1 calc R . . H45F H 0.6356 0.4239 0.7844 0.045 Uiso 1 1 calc R . . C46C C 0.6043(6) 0.38759(19) 0.7190(5) 0.043(2) Uani 1 1 d . . . H46E H 0.5785 0.3860 0.6731 0.052 Uiso 1 1 calc R . . H46F H 0.6621 0.3808 0.7147 0.052 Uiso 1 1 calc R . . C47C C 0.5606(6) 0.36553(19) 0.7668(5) 0.0399(19) Uani 1 1 d . . . H47E H 0.5021 0.3715 0.7695 0.048 Uiso 1 1 calc R . . H47F H 0.5847 0.3675 0.8133 0.048 Uiso 1 1 calc R . . C48C C 0.5664(6) 0.33145(19) 0.7437(5) 0.043(2) Uani 1 1 d . . . H48E H 0.5471 0.3299 0.6956 0.052 Uiso 1 1 calc R . . H48F H 0.6247 0.3250 0.7450 0.052 Uiso 1 1 calc R . . C49C C 0.5167(6) 0.30899(19) 0.7874(5) 0.0416(19) Uani 1 1 d . . . H49E H 0.4581 0.3150 0.7852 0.050 Uiso 1 1 calc R . . H49F H 0.5351 0.3107 0.8357 0.050 Uiso 1 1 calc R . . C50C C 0.5256(7) 0.2753(2) 0.7638(5) 0.045(2) Uani 1 1 d . . . H50E H 0.5090 0.2738 0.7150 0.054 Uiso 1 1 calc R . . H50F H 0.5841 0.2692 0.7672 0.054 Uiso 1 1 calc R . . C51C C 0.4747(7) 0.2527(2) 0.8051(6) 0.053(2) Uani 1 1 d . . . H51E H 0.4163 0.2589 0.8020 0.064 Uiso 1 1 calc R . . H51F H 0.4916 0.2540 0.8538 0.064 Uiso 1 1 calc R . . C52C C 0.4830(9) 0.2188(2) 0.7811(7) 0.069(3) Uani 1 1 d . . . H52G H 0.4494 0.2053 0.8101 0.103 Uiso 1 1 calc R . . H52H H 0.5406 0.2124 0.7844 0.103 Uiso 1 1 calc R . . H52I H 0.4643 0.2171 0.7334 0.103 Uiso 1 1 calc R . . C53C C 0.7430(6) 0.52698(18) 0.5367(4) 0.0366(18) Uani 1 1 d . . . H53E H 0.6833 0.5301 0.5434 0.044 Uiso 1 1 calc R . . H53F H 0.7631 0.5128 0.5731 0.044 Uiso 1 1 calc R . . C54C C 0.7573(5) 0.5124(2) 0.4674(5) 0.0379(18) Uani 1 1 d . . . H54E H 0.8150 0.5053 0.4650 0.045 Uiso 1 1 calc R . . H54F H 0.7491 0.5284 0.4316 0.045 Uiso 1 1 calc R . . C55C C 0.7012(6) 0.4851(2) 0.4520(4) 0.0376(18) Uani 1 1 d . . . H55E H 0.6440 0.4916 0.4611 0.045 Uiso 1 1 calc R . . H55F H 0.7050 0.4804 0.4025 0.045 Uiso 1 1 calc R . . C56C C 0.7175(6) 0.45536(19) 0.4913(4) 0.0374(18) Uani 1 1 d . . . H56E H 0.7111 0.4593 0.5409 0.045 Uiso 1 1 calc R . . H56F H 0.7749 0.4487 0.4835 0.045 Uiso 1 1 calc R . . C57C C 0.6590(5) 0.4292(2) 0.4693(4) 0.0366(18) Uani 1 1 d . . . H57E H 0.6019 0.4360 0.4781 0.044 Uiso 1 1 calc R . . H57F H 0.6644 0.4260 0.4193 0.044 Uiso 1 1 calc R . . C58C C 0.6733(6) 0.3981(2) 0.5055(5) 0.0393(19) Uani 1 1 d . . . H58E H 0.7302 0.3911 0.4968 0.047 Uiso 1 1 calc R . . H58F H 0.6674 0.4011 0.5555 0.047 Uiso 1 1 calc R . . C59C C 0.6138(6) 0.3731(2) 0.4817(5) 0.0399(19) Uani 1 1 d . . . H59E H 0.6206 0.3700 0.4318 0.048 Uiso 1 1 calc R . . H59F H 0.5570 0.3805 0.4892 0.048 Uiso 1 1 calc R . . C60C C 0.6246(6) 0.3420(2) 0.5175(5) 0.041(2) Uani 1 1 d . . . H60E H 0.6818 0.3348 0.5110 0.050 Uiso 1 1 calc R . . H60F H 0.6161 0.3449 0.5672 0.050 Uiso 1 1 calc R . . C61C C 0.5666(6) 0.3172(2) 0.4918(5) 0.0403(19) Uani 1 1 d . . . H61E H 0.5757 0.3142 0.4421 0.048 Uiso 1 1 calc R . . H61F H 0.5095 0.3246 0.4976 0.048 Uiso 1 1 calc R . . C62C C 0.5751(6) 0.2859(2) 0.5273(5) 0.047(2) Uani 1 1 d . . . H62E H 0.6321 0.2784 0.5214 0.056 Uiso 1 1 calc R . . H62F H 0.5662 0.2889 0.5770 0.056 Uiso 1 1 calc R . . C63C C 0.5174(7) 0.2612(2) 0.5022(5) 0.052(2) Uani 1 1 d . . . H63E H 0.5246 0.2589 0.4521 0.062 Uiso 1 1 calc R . . H63F H 0.4605 0.2683 0.5099 0.062 Uiso 1 1 calc R . . C64C C 0.5278(8) 0.2295(2) 0.5352(7) 0.061(3) Uani 1 1 d . . . H64G H 0.4864 0.2152 0.5167 0.092 Uiso 1 1 calc R . . H64H H 0.5210 0.2314 0.5849 0.092 Uiso 1 1 calc R . . H64I H 0.5828 0.2214 0.5254 0.092 Uiso 1 1 calc R . . C65C C 0.9802(5) 0.5502(2) 0.3778(4) 0.0360(18) Uani 1 1 d . . . H65E H 1.0409 0.5488 0.3795 0.043 Uiso 1 1 calc R . . H65F H 0.9648 0.5698 0.3546 0.043 Uiso 1 1 calc R . . C66C C 0.9452(6) 0.5229(2) 0.3391(5) 0.0384(19) Uani 1 1 d . . . H66E H 0.9645 0.5240 0.2912 0.046 Uiso 1 1 calc R . . H66F H 0.8846 0.5249 0.3381 0.046 Uiso 1 1 calc R . . C67C C 0.9668(6) 0.49110(19) 0.3678(5) 0.0391(19) Uani 1 1 d . . . H67E H 1.0244 0.4862 0.3560 0.047 Uiso 1 1 calc R . . H67F H 0.9630 0.4918 0.4184 0.047 Uiso 1 1 calc R . . C68C C 0.9120(6) 0.4653(2) 0.3414(5) 0.042(2) Uani 1 1 d . . . H68E H 0.9155 0.4647 0.2908 0.050 Uiso 1 1 calc R . . H68F H 0.8545 0.4701 0.3534 0.050 Uiso 1 1 calc R . . C69C C 0.9331(5) 0.4331(2) 0.3692(5) 0.0399(19) Uani 1 1 d . . . H69E H 0.9872 0.4268 0.3510 0.048 Uiso 1 1 calc R . . H69F H 0.9382 0.4344 0.4197 0.048 Uiso 1 1 calc R . . C70C C 0.8700(6) 0.4084(2) 0.3509(5) 0.041(2) Uani 1 1 d . . . H70E H 0.8164 0.4144 0.3703 0.050 Uiso 1 1 calc R . . H70F H 0.8636 0.4076 0.3004 0.050 Uiso 1 1 calc R . . C71C C 0.8917(5) 0.3762(2) 0.3763(5) 0.042(2) Uani 1 1 d . . . H71E H 0.9032 0.3774 0.4262 0.050 Uiso 1 1 calc R . . H71F H 0.9428 0.3694 0.3536 0.050 Uiso 1 1 calc R . . C72C C 0.8263(6) 0.3518(2) 0.3642(5) 0.046(2) Uani 1 1 d . . . H72E H 0.7758 0.3581 0.3884 0.055 Uiso 1 1 calc R . . H72F H 0.8133 0.3510 0.3146 0.055 Uiso 1 1 calc R . . C73C C 0.8498(6) 0.3200(2) 0.3875(6) 0.046(2) Uani 1 1 d . . . H73E H 0.8670 0.3213 0.4362 0.055 Uiso 1 1 calc R . . H73F H 0.8981 0.3133 0.3608 0.055 Uiso 1 1 calc R . . C74C C 0.7837(6) 0.2953(2) 0.3808(6) 0.047(2) Uani 1 1 d . . . H74E H 0.7361 0.3017 0.4087 0.057 Uiso 1 1 calc R . . H74F H 0.7652 0.2946 0.3324 0.057 Uiso 1 1 calc R . . C75C C 0.8089(7) 0.2631(2) 0.4025(6) 0.056(3) Uani 1 1 d . . . H75G H 0.8548 0.2563 0.3731 0.068 Uiso 1 1 calc R . . H75H H 0.8299 0.2641 0.4501 0.068 Uiso 1 1 calc R . . C76C C 0.7425(8) 0.2388(3) 0.3990(6) 0.062(3) Uani 1 1 d . . . H76J H 0.7653 0.2186 0.4127 0.094 Uiso 1 1 calc R . . H76K H 0.7212 0.2374 0.3521 0.094 Uiso 1 1 calc R . . H76L H 0.6980 0.2445 0.4301 0.094 Uiso 1 1 calc R . . O1D O 0.4521(4) 0.52982(12) 0.3245(3) 0.0339(12) Uani 1 1 d . . . O2D O 0.4411(4) 0.55118(12) 0.5000(3) 0.0337(12) Uani 1 1 d . . . O3D O 0.2795(4) 0.55808(13) 0.4143(4) 0.0414(14) Uani 1 1 d . . . O4D O 0.2799(4) 0.52639(12) 0.2333(3) 0.0344(12) Uani 1 1 d . . . C1D C 0.5246(5) 0.53808(18) 0.2929(5) 0.0343(17) Uani 1 1 d . . . C2D C 0.5910(5) 0.54848(17) 0.3323(4) 0.0319(17) Uani 1 1 d . . . C3D C 0.5798(5) 0.55432(19) 0.4079(5) 0.0354(17) Uani 1 1 d . . . H3DA H 0.6339 0.5586 0.4294 0.043 Uiso 1 1 calc R . . H3DB H 0.5568 0.5355 0.4297 0.043 Uiso 1 1 calc R . . C4D C 0.5231(5) 0.58149(18) 0.4204(4) 0.0317(16) Uani 1 1 d . . . C5D C 0.4551(5) 0.57884(19) 0.4657(4) 0.0335(17) Uani 1 1 d . . . C6D C 0.4002(5) 0.60377(19) 0.4749(4) 0.0332(17) Uani 1 1 d . . . C7D C 0.3208(6) 0.6002(2) 0.5150(4) 0.0374(18) Uani 1 1 d . . . H7DA H 0.3171 0.5789 0.5340 0.045 Uiso 1 1 calc R . . H7DB H 0.3199 0.6151 0.5535 0.045 Uiso 1 1 calc R . . C8D C 0.2487(6) 0.6062(2) 0.4671(4) 0.0383(19) Uani 1 1 d . . . C9D C 0.2343(5) 0.5850(2) 0.4143(5) 0.0361(18) Uani 1 1 d . . . C10D C 0.1786(5) 0.5925(2) 0.3619(5) 0.0385(19) Uani 1 1 d . . . C11D C 0.1790(5) 0.5748(2) 0.2948(5) 0.0397(19) Uani 1 1 d . . . H11G H 0.1320 0.5814 0.2659 0.048 Uiso 1 1 calc R . . H11H H 0.1733 0.5523 0.3039 0.048 Uiso 1 1 calc R . . C12D C 0.2608(5) 0.58109(19) 0.2567(4) 0.0339(17) Uani 1 1 d . . . C13D C 0.3101(6) 0.55692(18) 0.2301(4) 0.0352(18) Uani 1 1 d . . . C14D C 0.3876(5) 0.56202(18) 0.2033(4) 0.0327(17) Uani 1 1 d . . . C15D C 0.4456(5) 0.53559(18) 0.1833(4) 0.0332(17) Uani 1 1 d . . . H15G H 0.4204 0.5153 0.1949 0.040 Uiso 1 1 calc R . . H15H H 0.4555 0.5361 0.1334 0.040 Uiso 1 1 calc R . . C16D C 0.5262(5) 0.53945(17) 0.2221(4) 0.0330(17) Uani 1 1 d . . . C17D C 0.5986(5) 0.54778(19) 0.1882(5) 0.0368(18) Uani 1 1 d . . . H17D H 0.6006 0.5480 0.1396 0.044 Uiso 1 1 calc R . . C18D C 0.6676(6) 0.5558(2) 0.2271(5) 0.0387(18) Uani 1 1 d . . . H18D H 0.7177 0.5608 0.2050 0.046 Uiso 1 1 calc R . . C19D C 0.6629(5) 0.55644(19) 0.2963(5) 0.0357(18) Uani 1 1 d . . . H19D H 0.7101 0.5625 0.3218 0.043 Uiso 1 1 calc R . . C20D C 0.5350(5) 0.60918(19) 0.3870(5) 0.0364(18) Uani 1 1 d . . . H20D H 0.5797 0.6111 0.3563 0.044 Uiso 1 1 calc R . . C21D C 0.4834(6) 0.63442(19) 0.3970(5) 0.0392(19) Uani 1 1 d . . . H21D H 0.4932 0.6535 0.3740 0.047 Uiso 1 1 calc R . . C22D C 0.4172(5) 0.63142(19) 0.4412(5) 0.0361(18) Uani 1 1 d . . . H22D H 0.3826 0.6488 0.4486 0.043 Uiso 1 1 calc R . . C23D C 0.2034(6) 0.6329(2) 0.4711(5) 0.044(2) Uani 1 1 d . . . H23D H 0.2141 0.6473 0.5070 0.053 Uiso 1 1 calc R . . C24D C 0.1421(6) 0.6394(2) 0.4234(5) 0.044(2) Uani 1 1 d . . . H24D H 0.1078 0.6570 0.4285 0.053 Uiso 1 1 calc R . . C25D C 0.1319(6) 0.6193(2) 0.3678(5) 0.045(2) Uani 1 1 d . . . H25D H 0.0922 0.6240 0.3334 0.054 Uiso 1 1 calc R . . C26D C 0.2924(5) 0.61105(19) 0.2522(4) 0.0339(17) Uani 1 1 d . . . H26D H 0.2611 0.6279 0.2692 0.041 Uiso 1 1 calc R . . C27D C 0.3685(5) 0.61684(18) 0.2237(5) 0.0346(17) Uani 1 1 d . . . H27D H 0.3881 0.6376 0.2205 0.042 Uiso 1 1 calc R . . C28D C 0.4157(5) 0.59265(19) 0.1999(4) 0.0335(17) Uani 1 1 d . . . H28D H 0.4681 0.5968 0.1810 0.040 Uiso 1 1 calc R . . C29D C 0.4559(5) 0.50161(17) 0.3651(4) 0.0336(17) Uani 1 1 d . . . H29G H 0.4333 0.5056 0.4112 0.040 Uiso 1 1 calc R . . H29H H 0.5138 0.4951 0.3706 0.040 Uiso 1 1 calc R . . C30D C 0.4076(5) 0.47597(19) 0.3310(4) 0.0356(18) Uani 1 1 d . . . H30G H 0.4329 0.4708 0.2865 0.043 Uiso 1 1 calc R . . H30H H 0.3508 0.4831 0.3219 0.043 Uiso 1 1 calc R . . C31D C 0.4056(5) 0.44681(18) 0.3767(4) 0.0354(17) Uani 1 1 d . . . H31G H 0.4627 0.4401 0.3862 0.042 Uiso 1 1 calc R . . H31H H 0.3802 0.4523 0.4210 0.042 Uiso 1 1 calc R . . C32D C 0.3591(5) 0.42003(18) 0.3458(4) 0.0347(17) Uani 1 1 d . . . H32G H 0.3838 0.4147 0.3011 0.042 Uiso 1 1 calc R . . H32H H 0.3016 0.4265 0.3371 0.042 Uiso 1 1 calc R . . C33D C 0.3593(6) 0.39095(18) 0.3920(5) 0.0365(18) Uani 1 1 d . . . H33G H 0.4168 0.3846 0.4007 0.044 Uiso 1 1 calc R . . H33H H 0.3347 0.3964 0.4366 0.044 Uiso 1 1 calc R . . C34D C 0.3128(6) 0.36387(19) 0.3615(5) 0.0374(18) Uani 1 1 d . . . H34G H 0.3370 0.3586 0.3166 0.045 Uiso 1 1 calc R . . H34H H 0.2552 0.3702 0.3534 0.045 Uiso 1 1 calc R . . C35D C 0.3138(6) 0.33478(18) 0.4068(4) 0.0374(18) Uani 1 1 d . . . H35G H 0.3715 0.3288 0.4159 0.045 Uiso 1 1 calc R . . H35H H 0.2883 0.3399 0.4513 0.045 Uiso 1 1 calc R . . C36D C 0.2694(6) 0.30748(19) 0.3759(5) 0.0369(18) Uani 1 1 d . . . H36G H 0.2935 0.3030 0.3306 0.044 Uiso 1 1 calc R . . H36H H 0.2112 0.3133 0.3684 0.044 Uiso 1 1 calc R . . C37D C 0.2720(6) 0.27783(19) 0.4187(5) 0.0395(19) Uani 1 1 d . . . H37G H 0.3300 0.2726 0.4288 0.047 Uiso 1 1 calc R . . H37H H 0.2445 0.2818 0.4629 0.047 Uiso 1 1 calc R . . C38D C 0.2316(6) 0.25016(19) 0.3845(5) 0.0394(19) Uani 1 1 d . . . H38G H 0.2572 0.2470 0.3392 0.047 Uiso 1 1 calc R . . H38H H 0.1729 0.2550 0.3765 0.047 Uiso 1 1 calc R . . C39D C 0.2375(7) 0.21981(19) 0.4252(5) 0.045(2) Uani 1 1 d . . . H39G H 0.2958 0.2157 0.4368 0.054 Uiso 1 1 calc R . . H39H H 0.2072 0.2222 0.4687 0.054 Uiso 1 1 calc R . . C40D C 0.2029(8) 0.1921(2) 0.3861(6) 0.057(3) Uani 1 1 d . . . H40J H 0.2090 0.1733 0.4140 0.086 Uiso 1 1 calc R . . H40K H 0.2329 0.1895 0.3431 0.086 Uiso 1 1 calc R . . H40L H 0.1446 0.1956 0.3760 0.086 Uiso 1 1 calc R . . C41D C 0.4799(6) 0.54947(19) 0.5654(4) 0.0358(18) Uani 1 1 d . . . H41G H 0.4699 0.5689 0.5912 0.043 Uiso 1 1 calc R . . H41H H 0.5399 0.5470 0.5598 0.043 Uiso 1 1 calc R . . C42D C 0.4458(6) 0.52200(18) 0.6048(4) 0.0356(18) Uani 1 1 d . . . H42G H 0.3856 0.5246 0.6086 0.043 Uiso 1 1 calc R . . H42H H 0.4690 0.5225 0.6519 0.043 Uiso 1 1 calc R . . C43D C 0.4628(6) 0.49003(18) 0.5739(5) 0.0385(19) Uani 1 1 d . . . H43G H 0.5228 0.4864 0.5728 0.046 Uiso 1 1 calc R . . H43H H 0.4419 0.4895 0.5261 0.046 Uiso 1 1 calc R . . C44D C 0.4216(6) 0.46421(19) 0.6157(5) 0.0390(19) Uani 1 1 d . . . H44G H 0.4441 0.4648 0.6629 0.047 Uiso 1 1 calc R . . H44H H 0.3621 0.4687 0.6184 0.047 Uiso 1 1 calc R . . C45D C 0.4323(6) 0.43160(19) 0.5874(5) 0.0380(18) Uani 1 1 d . . . H45G H 0.4109 0.4309 0.5398 0.046 Uiso 1 1 calc R . . H45H H 0.4916 0.4266 0.5861 0.046 Uiso 1 1 calc R . . C46D C 0.3884(6) 0.40728(19) 0.6297(5) 0.0379(18) Uani 1 1 d . . . H46G H 0.3293 0.4126 0.6312 0.045 Uiso 1 1 calc R . . H46H H 0.4100 0.4081 0.6772 0.045 Uiso 1 1 calc R . . C47D C 0.3974(6) 0.37422(19) 0.6028(5) 0.0395(19) Uani 1 1 d . . . H47G H 0.4562 0.3685 0.6031 0.047 Uiso 1 1 calc R . . H47H H 0.3778 0.3735 0.5547 0.047 Uiso 1 1 calc R . . C48D C 0.3495(6) 0.3502(2) 0.6448(5) 0.0395(19) Uani 1 1 d . . . H48G H 0.3687 0.3510 0.6930 0.047 Uiso 1 1 calc R . . H48H H 0.2906 0.3558 0.6440 0.047 Uiso 1 1 calc R . . C49D C 0.3589(6) 0.31692(19) 0.6186(5) 0.0388(19) Uani 1 1 d . . . H49G H 0.3418 0.3163 0.5698 0.047 Uiso 1 1 calc R . . H49H H 0.4176 0.3111 0.6210 0.047 Uiso 1 1 calc R . . C50D C 0.3093(6) 0.2930(2) 0.6581(5) 0.042(2) Uani 1 1 d . . . H50G H 0.3267 0.2935 0.7068 0.050 Uiso 1 1 calc R . . H50H H 0.2505 0.2989 0.6561 0.050 Uiso 1 1 calc R . . C51D C 0.3184(7) 0.2603(2) 0.6311(5) 0.050(2) Uani 1 1 d . . . H51G H 0.3770 0.2542 0.6340 0.060 Uiso 1 1 calc R . . H51H H 0.3019 0.2599 0.5822 0.060 Uiso 1 1 calc R . . C52D C 0.2669(7) 0.2364(2) 0.6705(7) 0.059(3) Uani 1 1 d . . . H52J H 0.2762 0.2157 0.6514 0.089 Uiso 1 1 calc R . . H52K H 0.2086 0.2417 0.6662 0.089 Uiso 1 1 calc R . . H52L H 0.2831 0.2366 0.7190 0.089 Uiso 1 1 calc R . . C53D C 0.2342(7) 0.5296(2) 0.4057(6) 0.050(2) Uani 1 1 d . . . H53G H 0.2497 0.5201 0.3614 0.060 Uiso 1 1 calc R . . H53H H 0.1749 0.5346 0.4033 0.060 Uiso 1 1 calc R . . C54D C 0.2473(7) 0.5063(2) 0.4604(6) 0.056(3) Uani 1 1 d . . . H54G H 0.2307 0.5153 0.5049 0.067 Uiso 1 1 calc R . . H54H H 0.3064 0.5012 0.4634 0.067 Uiso 1 1 calc R . . C55D C 0.1989(7) 0.4771(2) 0.4472(7) 0.062(3) Uani 1 1 d . . . H55G H 0.2162 0.4689 0.4023 0.074 Uiso 1 1 calc R . . H55H H 0.1405 0.4832 0.4424 0.074 Uiso 1 1 calc R . . C56D C 0.2032(7) 0.4507(3) 0.4981(6) 0.058(3) Uani 1 1 d . . . H56G H 0.2614 0.4447 0.5047 0.069 Uiso 1 1 calc R . . H56H H 0.1824 0.4581 0.5427 0.069 Uiso 1 1 calc R . . C57D C 0.1556(6) 0.4228(3) 0.4772(7) 0.061(3) Uani 1 1 d . . . H57G H 0.1751 0.4165 0.4314 0.074 Uiso 1 1 calc R . . H57H H 0.0975 0.4292 0.4718 0.074 Uiso 1 1 calc R . . C58D C 0.1568(7) 0.3942(3) 0.5221(6) 0.057(3) Uani 1 1 d . . . H58G H 0.2148 0.3882 0.5300 0.069 Uiso 1 1 calc R . . H58H H 0.1335 0.3999 0.5671 0.069 Uiso 1 1 calc R . . C59D C 0.1123(7) 0.3669(3) 0.4961(7) 0.061(3) Uani 1 1 d . . . H59G H 0.1348 0.3618 0.4505 0.074 Uiso 1 1 calc R . . H59H H 0.0543 0.3730 0.4889 0.074 Uiso 1 1 calc R . . C60D C 0.1126(7) 0.3374(3) 0.5380(7) 0.059(3) Uani 1 1 d . . . H60G H 0.0867 0.3418 0.5827 0.070 Uiso 1 1 calc R . . H60H H 0.1703 0.3314 0.5471 0.070 Uiso 1 1 calc R . . C61D C 0.0687(7) 0.3101(3) 0.5055(7) 0.061(3) Uani 1 1 d . . . H61G H 0.0113 0.3164 0.4961 0.073 Uiso 1 1 calc R . . H61H H 0.0947 0.3059 0.4607 0.073 Uiso 1 1 calc R . . C62D C 0.0671(7) 0.2805(2) 0.5449(7) 0.062(3) Uani 1 1 d . . . H62G H 0.1244 0.2748 0.5564 0.074 Uiso 1 1 calc R . . H62H H 0.0383 0.2844 0.5885 0.074 Uiso 1 1 calc R . . C63D C 0.0277(8) 0.2536(3) 0.5108(7) 0.069(3) Uani 1 1 d . . . H63G H -0.0291 0.2598 0.4986 0.083 Uiso 1 1 calc R . . H63H H 0.0570 0.2500 0.4672 0.083 Uiso 1 1 calc R . . C64D C 0.0230(10) 0.2238(3) 0.5467(9) 0.088(5) Uani 1 1 d . . . H64J H -0.0064 0.2087 0.5180 0.132 Uiso 1 1 calc R . . H64K H -0.0063 0.2265 0.5900 0.132 Uiso 1 1 calc R . . H64L H 0.0786 0.2161 0.5562 0.132 Uiso 1 1 calc R . . C65D C 0.2158(8) 0.5201(2) 0.1855(6) 0.062(3) Uani 1 1 d . . . H65G H 0.2394 0.5133 0.1414 0.074 Uiso 1 1 calc R . . H65H H 0.1833 0.5391 0.1772 0.074 Uiso 1 1 calc R . . C66D C 0.1604(7) 0.4945(2) 0.2145(7) 0.058(3) Uani 1 1 d . . . H66G H 0.1501 0.4988 0.2636 0.070 Uiso 1 1 calc R . . H66H H 0.1069 0.4950 0.1902 0.070 Uiso 1 1 calc R . . C67D C 0.1970(7) 0.4622(2) 0.2079(5) 0.049(2) Uani 1 1 d . . . H67G H 0.2512 0.4615 0.2312 0.059 Uiso 1 1 calc R . . H67H H 0.2051 0.4572 0.1589 0.059 Uiso 1 1 calc R . . C68D C 0.1398(7) 0.4382(2) 0.2401(6) 0.051(2) Uani 1 1 d . . . H68G H 0.0828 0.4425 0.2249 0.061 Uiso 1 1 calc R . . H68H H 0.1419 0.4405 0.2906 0.061 Uiso 1 1 calc R . . C69D C 0.1620(7) 0.4044(2) 0.2212(5) 0.050(2) Uani 1 1 d . . . H69G H 0.1607 0.4021 0.1708 0.060 Uiso 1 1 calc R . . H69H H 0.2185 0.3998 0.2373 0.060 Uiso 1 1 calc R . . C70D C 0.1027(6) 0.38114(19) 0.2531(5) 0.042(2) Uani 1 1 d . . . H70G H 0.0458 0.3869 0.2401 0.050 Uiso 1 1 calc R . . H70H H 0.1073 0.3825 0.3036 0.050 Uiso 1 1 calc R . . C71D C 0.1187(7) 0.3475(2) 0.2310(5) 0.045(2) Uani 1 1 d . . . H71G H 0.1140 0.3461 0.1804 0.054 Uiso 1 1 calc R . . H71H H 0.1756 0.3417 0.2439 0.054 Uiso 1 1 calc R . . C72D C 0.0595(6) 0.3244(2) 0.2631(5) 0.043(2) Uani 1 1 d . . . H72G H 0.0645 0.3259 0.3136 0.052 Uiso 1 1 calc R . . H72H H 0.0027 0.3304 0.2504 0.052 Uiso 1 1 calc R . . C73D C 0.0734(7) 0.2910(2) 0.2421(5) 0.049(2) Uani 1 1 d . . . H73G H 0.0670 0.2894 0.1917 0.059 Uiso 1 1 calc R . . H73H H 0.1306 0.2852 0.2537 0.059 Uiso 1 1 calc R . . C74D C 0.0159(7) 0.2680(2) 0.2754(5) 0.047(2) Uani 1 1 d . . . H74G H -0.0412 0.2733 0.2622 0.057 Uiso 1 1 calc R . . H74H H 0.0208 0.2701 0.3258 0.057 Uiso 1 1 calc R . . C75D C 0.0331(9) 0.2340(2) 0.2554(6) 0.063(3) Uani 1 1 d . . . H75E H 0.0258 0.2317 0.2053 0.076 Uiso 1 1 calc R . . H75F H 0.0909 0.2290 0.2667 0.076 Uiso 1 1 calc R . . C76D C -0.0218(9) 0.2112(3) 0.2910(8) 0.078(4) Uani 1 1 d . . . H76G H -0.0068 0.1900 0.2775 0.117 Uiso 1 1 calc R . . H76H H -0.0791 0.2152 0.2780 0.117 Uiso 1 1 calc R . . H76I H -0.0154 0.2134 0.3407 0.117 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1A 0.037(3) 0.020(3) 0.044(3) -0.002(2) 0.003(2) 0.003(2) O2A 0.041(3) 0.016(3) 0.044(3) 0.001(2) 0.000(2) 0.005(2) O3A 0.039(3) 0.019(3) 0.050(3) 0.001(2) -0.003(3) 0.000(2) O4A 0.054(4) 0.022(3) 0.037(3) -0.002(2) 0.002(3) 0.008(3) C1A 0.033(4) 0.012(3) 0.052(5) 0.000(3) 0.005(3) -0.001(3) C2A 0.031(4) 0.017(3) 0.047(4) 0.002(3) 0.003(3) -0.001(3) C3A 0.037(4) 0.024(4) 0.038(4) 0.003(3) 0.002(3) 0.002(3) C4A 0.037(4) 0.023(4) 0.035(4) -0.003(3) 0.000(3) 0.001(3) C5A 0.037(4) 0.014(3) 0.038(4) 0.001(3) -0.002(3) 0.004(3) C6A 0.029(4) 0.024(4) 0.041(4) 0.001(3) -0.005(3) 0.004(3) C7A 0.036(4) 0.024(4) 0.044(4) -0.002(3) 0.001(3) 0.005(3) C8A 0.035(4) 0.019(4) 0.047(5) -0.007(3) 0.006(3) 0.007(3) C9A 0.033(4) 0.019(4) 0.046(5) 0.001(3) 0.005(3) 0.000(3) C10A 0.036(4) 0.029(4) 0.045(5) -0.005(4) 0.011(4) 0.003(3) C11A 0.037(4) 0.025(4) 0.043(4) 0.005(3) 0.004(4) 0.004(3) C12A 0.040(4) 0.024(4) 0.038(4) 0.002(3) 0.003(4) 0.006(3) C13A 0.037(4) 0.018(4) 0.039(4) -0.004(3) -0.001(3) 0.006(3) C14A 0.030(4) 0.025(4) 0.041(4) 0.002(3) -0.006(3) 0.004(3) C15A 0.042(5) 0.021(4) 0.043(4) -0.005(3) -0.004(3) 0.001(3) C16A 0.035(4) 0.016(3) 0.045(4) -0.005(3) 0.001(3) -0.004(3) C17A 0.033(4) 0.022(4) 0.050(5) -0.005(3) 0.000(3) 0.002(3) C18A 0.029(4) 0.025(4) 0.057(5) -0.006(4) 0.004(4) 0.003(3) C19A 0.041(4) 0.020(4) 0.039(4) -0.001(3) 0.004(3) 0.005(3) C20A 0.038(4) 0.019(4) 0.042(4) -0.006(3) -0.001(3) 0.003(3) C21A 0.041(4) 0.020(4) 0.040(4) 0.001(3) -0.002(3) 0.001(3) C22A 0.039(4) 0.022(4) 0.043(4) 0.002(3) -0.001(4) -0.003(3) C23A 0.035(4) 0.029(4) 0.052(5) -0.002(4) 0.006(4) -0.003(3) C24A 0.042(5) 0.028(4) 0.053(5) -0.004(4) 0.005(4) -0.006(3) C25A 0.046(5) 0.025(4) 0.050(5) 0.001(4) 0.008(4) 0.002(4) C26A 0.036(4) 0.025(4) 0.051(5) 0.002(4) 0.002(4) 0.003(3) C27A 0.045(5) 0.028(4) 0.038(4) -0.007(3) 0.000(4) 0.007(3) C28A 0.044(5) 0.024(4) 0.038(4) -0.001(3) 0.003(3) 0.008(3) C29A 0.042(4) 0.020(4) 0.049(5) -0.006(3) 0.003(4) 0.006(3) C30A 0.050(5) 0.020(4) 0.056(5) -0.004(4) -0.007(4) 0.000(4) C31A 0.045(5) 0.022(4) 0.054(5) -0.004(4) 0.001(4) 0.004(3) C32A 0.047(5) 0.022(4) 0.052(5) -0.004(3) -0.002(4) 0.004(4) C33A 0.043(5) 0.025(4) 0.046(5) -0.002(3) -0.003(4) 0.005(3) C34A 0.045(5) 0.028(4) 0.049(5) -0.002(4) -0.002(4) 0.005(4) C35A 0.047(5) 0.025(4) 0.041(4) -0.001(3) -0.002(4) -0.001(4) C36A 0.044(5) 0.028(4) 0.056(5) -0.003(4) -0.004(4) 0.001(4) C37A 0.051(5) 0.029(4) 0.042(4) -0.002(4) 0.004(4) 0.003(4) C38A 0.059(6) 0.025(4) 0.054(5) -0.002(4) -0.003(4) 0.000(4) C39A 0.045(5) 0.035(5) 0.048(5) 0.004(4) -0.004(4) -0.001(4) C40A 0.060(6) 0.033(5) 0.075(7) 0.004(5) 0.000(5) -0.004(4) C41A 0.045(5) 0.022(4) 0.060(6) 0.003(4) -0.007(4) 0.008(4) C42A 0.047(5) 0.019(4) 0.073(6) 0.009(4) -0.001(5) 0.003(4) C43A 0.056(6) 0.024(4) 0.060(6) 0.006(4) -0.001(5) 0.004(4) C44A 0.041(5) 0.022(4) 0.070(6) 0.006(4) -0.004(4) 0.007(3) C45A 0.047(5) 0.028(4) 0.059(6) 0.000(4) 0.000(4) 0.005(4) C46A 0.039(5) 0.027(4) 0.064(6) 0.002(4) -0.002(4) 0.004(4) C47A 0.048(5) 0.023(4) 0.063(6) 0.000(4) 0.002(4) 0.002(4) C48A 0.039(5) 0.031(5) 0.069(6) -0.006(4) -0.002(4) 0.006(4) C49A 0.045(5) 0.025(4) 0.064(6) 0.000(4) 0.001(4) 0.006(4) C50A 0.047(5) 0.029(5) 0.072(7) 0.006(4) -0.004(5) 0.004(4) C51A 0.060(6) 0.025(4) 0.058(6) 0.003(4) -0.004(5) 0.000(4) C52A 0.062(7) 0.040(5) 0.075(7) 0.008(5) -0.011(5) -0.008(5) C53A 0.040(4) 0.022(4) 0.053(5) -0.001(4) -0.001(4) 0.006(3) C54A 0.051(5) 0.028(4) 0.052(5) 0.001(4) 0.000(4) 0.003(4) C55A 0.049(5) 0.033(5) 0.054(5) -0.003(4) -0.003(4) 0.000(4) C56A 0.044(5) 0.032(4) 0.046(5) -0.002(4) -0.001(4) 0.006(4) C57A 0.043(5) 0.025(4) 0.062(6) 0.000(4) -0.002(4) 0.004(3) C58A 0.042(5) 0.029(4) 0.049(5) -0.005(4) -0.004(4) 0.003(3) C59A 0.046(5) 0.027(4) 0.051(5) 0.003(4) -0.002(4) 0.006(4) C60A 0.048(5) 0.027(4) 0.050(5) 0.003(4) 0.001(4) 0.008(4) C61A 0.046(5) 0.033(5) 0.048(5) -0.002(4) 0.006(4) 0.001(4) C62A 0.055(6) 0.025(4) 0.054(5) 0.000(4) 0.002(4) 0.006(4) C63A 0.063(6) 0.028(4) 0.062(6) 0.005(4) 0.007(5) 0.003(4) C64A 0.102(9) 0.028(5) 0.065(7) -0.006(5) 0.022(6) -0.010(5) C65A 0.054(5) 0.024(4) 0.037(4) -0.003(3) 0.006(4) 0.000(4) C66A 0.060(6) 0.026(4) 0.038(4) -0.002(3) 0.002(4) 0.003(4) C67A 0.052(5) 0.029(4) 0.048(5) -0.010(4) 0.006(4) -0.003(4) C68A 0.047(5) 0.029(4) 0.044(5) -0.004(4) 0.004(4) 0.003(4) C69A 0.057(6) 0.034(5) 0.039(4) -0.003(4) 0.003(4) -0.003(4) C70A 0.053(5) 0.027(4) 0.049(5) -0.002(4) -0.001(4) 0.001(4) C71A 0.050(5) 0.026(4) 0.046(5) -0.002(3) 0.003(4) 0.002(4) C72A 0.052(5) 0.027(4) 0.053(5) 0.002(4) -0.002(4) 0.000(4) C73A 0.047(5) 0.023(4) 0.052(5) 0.001(4) 0.004(4) 0.004(4) C74A 0.049(5) 0.028(4) 0.056(5) 0.000(4) -0.002(4) -0.002(4) C75A 0.068(6) 0.023(4) 0.051(5) -0.007(4) 0.001(5) 0.000(4) C76A 0.101(9) 0.022(5) 0.064(6) 0.000(4) 0.000(6) -0.007(5) O1B 0.040(3) 0.021(3) 0.040(3) 0.005(2) -0.001(2) 0.003(2) O2B 0.044(3) 0.018(3) 0.037(3) 0.000(2) 0.003(2) 0.006(2) O3B 0.033(3) 0.021(3) 0.043(3) 0.002(2) -0.002(2) 0.001(2) O4B 0.044(3) 0.015(2) 0.044(3) 0.000(2) 0.004(3) 0.007(2) C1B 0.023(4) 0.018(3) 0.053(5) 0.003(3) 0.000(3) -0.003(3) C2B 0.031(4) 0.015(3) 0.048(4) 0.003(3) 0.003(3) -0.001(3) C3B 0.039(4) 0.018(4) 0.046(4) 0.002(3) 0.003(3) 0.002(3) C4B 0.039(4) 0.022(4) 0.036(4) 0.002(3) 0.004(3) 0.003(3) C5B 0.028(4) 0.021(4) 0.040(4) -0.001(3) 0.001(3) 0.003(3) C6B 0.040(4) 0.025(4) 0.031(4) -0.001(3) 0.003(3) 0.005(3) C7B 0.051(5) 0.022(4) 0.033(4) -0.003(3) -0.003(4) 0.003(3) C8B 0.042(5) 0.021(4) 0.044(4) 0.002(3) -0.004(4) 0.003(3) C9B 0.039(4) 0.017(3) 0.046(5) 0.001(3) -0.003(4) -0.002(3) C10B 0.031(4) 0.017(3) 0.047(4) 0.002(3) -0.002(3) 0.000(3) C11B 0.036(4) 0.024(4) 0.046(5) 0.004(3) 0.008(4) -0.001(3) C12B 0.035(4) 0.022(4) 0.034(4) 0.003(3) 0.009(3) 0.001(3) C13B 0.034(4) 0.015(3) 0.043(4) 0.002(3) 0.007(3) 0.003(3) C14B 0.045(5) 0.020(4) 0.033(4) 0.001(3) 0.005(3) 0.004(3) C15B 0.043(5) 0.022(4) 0.033(4) -0.001(3) 0.002(3) 0.004(3) C16B 0.031(4) 0.019(4) 0.048(5) -0.005(3) -0.001(3) -0.001(3) C17B 0.049(5) 0.020(4) 0.042(4) 0.000(3) 0.003(4) -0.002(3) C18B 0.025(4) 0.025(4) 0.056(5) 0.000(3) -0.003(3) 0.004(3) C19B 0.024(4) 0.026(4) 0.057(5) -0.005(4) 0.005(3) 0.003(3) C20B 0.035(4) 0.018(3) 0.038(4) 0.003(3) -0.001(3) 0.006(3) C21B 0.046(5) 0.018(4) 0.044(5) 0.006(3) 0.000(4) 0.005(3) C22B 0.041(5) 0.020(4) 0.045(5) -0.001(3) 0.006(4) -0.001(3) C23B 0.046(5) 0.024(4) 0.045(5) 0.002(3) -0.005(4) -0.002(3) C24B 0.043(5) 0.024(4) 0.059(6) 0.005(4) -0.007(4) -0.001(4) C25B 0.030(4) 0.032(4) 0.053(5) 0.005(4) -0.001(4) -0.002(3) C26B 0.046(5) 0.015(3) 0.044(4) 0.002(3) 0.007(4) -0.001(3) C27B 0.043(5) 0.017(3) 0.037(4) 0.000(3) 0.005(3) 0.004(3) C28B 0.035(4) 0.020(4) 0.036(4) 0.000(3) -0.001(3) 0.006(3) C29B 0.054(5) 0.018(4) 0.039(4) 0.001(3) 0.000(4) 0.001(3) C30B 0.050(5) 0.021(4) 0.047(5) -0.002(3) -0.005(4) 0.000(3) C31B 0.060(6) 0.025(4) 0.044(5) 0.004(4) 0.007(4) -0.002(4) C32B 0.057(6) 0.020(4) 0.052(5) -0.001(4) 0.006(4) -0.001(4) C33B 0.062(6) 0.024(4) 0.054(5) -0.006(4) 0.009(5) -0.006(4) C34B 0.053(5) 0.020(4) 0.051(5) 0.001(4) 0.004(4) 0.000(4) C35B 0.059(6) 0.027(4) 0.054(5) -0.007(4) 0.002(4) -0.006(4) C36B 0.052(5) 0.024(4) 0.052(5) -0.004(4) 0.004(4) -0.003(4) C37B 0.050(5) 0.026(4) 0.061(6) -0.001(4) 0.005(4) -0.005(4) C38B 0.055(6) 0.023(4) 0.054(5) -0.001(4) 0.001(4) -0.003(4) C39B 0.058(6) 0.022(4) 0.056(5) 0.003(4) -0.004(4) 0.002(4) C40B 0.074(7) 0.028(5) 0.068(7) 0.005(4) 0.001(6) -0.002(5) C41B 0.051(5) 0.024(4) 0.038(4) 0.000(3) 0.003(4) 0.003(4) C42B 0.056(5) 0.022(4) 0.040(4) 0.004(3) 0.001(4) 0.000(4) C43B 0.054(5) 0.021(4) 0.043(5) 0.000(3) -0.001(4) 0.000(4) C44B 0.052(5) 0.024(4) 0.043(4) 0.006(3) 0.003(4) 0.000(4) C45B 0.053(5) 0.020(4) 0.054(5) -0.002(4) 0.005(4) -0.002(4) C46B 0.041(5) 0.030(4) 0.049(5) 0.005(4) 0.002(4) -0.003(4) C47B 0.041(5) 0.025(4) 0.056(5) 0.001(4) 0.004(4) -0.002(3) C48B 0.046(5) 0.030(4) 0.051(5) 0.001(4) 0.002(4) -0.002(4) C49B 0.045(5) 0.024(4) 0.051(5) 0.004(4) 0.001(4) 0.000(3) C50B 0.052(5) 0.030(4) 0.047(5) 0.005(4) -0.003(4) -0.001(4) C51B 0.055(6) 0.029(5) 0.066(6) 0.003(4) -0.004(5) 0.000(4) C52B 0.058(6) 0.029(5) 0.073(7) 0.010(5) -0.006(5) -0.009(4) C53B 0.043(4) 0.013(3) 0.045(4) 0.003(3) 0.000(3) 0.001(3) C54B 0.048(5) 0.025(4) 0.044(4) -0.001(3) 0.006(4) 0.000(4) C55B 0.044(5) 0.024(4) 0.046(5) 0.001(3) 0.002(4) 0.000(3) C56B 0.044(5) 0.025(4) 0.049(5) 0.001(4) -0.001(4) 0.001(3) C57B 0.053(5) 0.020(4) 0.045(5) 0.003(3) 0.006(4) 0.002(3) C58B 0.049(5) 0.025(4) 0.055(5) 0.005(4) 0.001(4) 0.002(4) C59B 0.051(5) 0.022(4) 0.047(5) 0.001(3) 0.004(4) 0.000(4) C60B 0.052(5) 0.025(4) 0.047(5) 0.000(4) 0.000(4) -0.001(4) C61B 0.044(5) 0.026(4) 0.049(5) 0.001(4) -0.001(4) -0.001(3) C62B 0.064(6) 0.023(4) 0.050(5) 0.004(4) 0.006(4) -0.008(4) C63B 0.056(6) 0.023(4) 0.060(6) 0.004(4) -0.002(4) -0.007(4) C64B 0.089(8) 0.025(5) 0.066(6) 0.004(4) 0.004(6) -0.010(5) C65B 0.049(5) 0.030(4) 0.049(5) -0.002(4) 0.016(4) 0.008(4) C66B 0.043(5) 0.022(4) 0.061(6) 0.002(4) 0.012(4) 0.003(4) C67B 0.041(5) 0.019(4) 0.057(5) -0.001(3) 0.009(4) 0.007(3) C68B 0.046(5) 0.021(4) 0.049(5) -0.002(3) 0.001(4) 0.004(3) C69B 0.054(5) 0.023(4) 0.055(5) -0.004(4) 0.001(4) 0.006(4) C70B 0.048(5) 0.021(4) 0.049(5) -0.001(3) -0.002(4) 0.004(3) C71B 0.050(5) 0.023(4) 0.056(5) -0.003(4) -0.002(4) 0.003(4) C72B 0.046(5) 0.023(4) 0.055(5) -0.002(4) -0.001(4) 0.004(3) C73B 0.050(5) 0.023(4) 0.058(5) -0.001(4) -0.003(4) 0.003(4) C74B 0.053(5) 0.026(4) 0.049(5) -0.004(4) 0.000(4) 0.008(4) C75B 0.065(6) 0.030(5) 0.059(6) -0.005(4) -0.002(5) 0.004(4) C76B 0.083(8) 0.040(5) 0.068(7) -0.012(5) 0.012(6) -0.002(5) O1C 0.036(3) 0.025(3) 0.044(3) -0.003(2) -0.002(2) -0.001(2) O2C 0.044(3) 0.020(3) 0.039(3) -0.002(2) 0.004(2) -0.006(2) O3C 0.034(3) 0.020(3) 0.047(3) -0.003(2) 0.002(2) 0.003(2) O4C 0.042(3) 0.021(3) 0.040(3) -0.002(2) -0.003(2) -0.004(2) C1C 0.023(4) 0.021(4) 0.051(5) 0.000(3) 0.000(3) 0.000(3) C2C 0.039(4) 0.016(3) 0.050(5) 0.009(3) 0.004(4) -0.004(3) C3C 0.037(4) 0.026(4) 0.035(4) 0.008(3) 0.000(3) -0.001(3) C4C 0.046(5) 0.019(4) 0.032(4) 0.003(3) 0.005(3) 0.000(3) C5C 0.038(4) 0.017(3) 0.039(4) 0.000(3) 0.005(3) -0.004(3) C6C 0.038(4) 0.026(4) 0.033(4) -0.003(3) 0.006(3) -0.003(3) C7C 0.032(4) 0.028(4) 0.042(4) -0.007(3) 0.005(3) 0.002(3) C8C 0.031(4) 0.029(4) 0.047(5) -0.007(4) -0.001(3) 0.000(3) C9C 0.037(4) 0.023(4) 0.042(4) -0.002(3) 0.003(3) 0.001(3) C10C 0.039(4) 0.026(4) 0.043(4) -0.003(3) -0.004(4) 0.001(3) C11C 0.041(5) 0.035(4) 0.033(4) 0.000(3) 0.001(3) 0.003(4) C12C 0.042(4) 0.023(4) 0.037(4) 0.002(3) 0.001(3) -0.009(3) C13C 0.036(4) 0.020(4) 0.040(4) 0.001(3) 0.000(3) -0.005(3) C14C 0.034(4) 0.022(4) 0.036(4) 0.002(3) 0.002(3) -0.005(3) C15C 0.034(4) 0.025(4) 0.044(4) -0.002(3) 0.003(3) -0.006(3) C16C 0.029(4) 0.021(4) 0.053(5) 0.002(3) 0.000(3) -0.001(3) C17C 0.032(4) 0.024(4) 0.052(5) -0.002(3) 0.004(3) -0.001(3) C18C 0.034(4) 0.026(4) 0.053(5) 0.005(4) -0.004(4) -0.002(3) C19C 0.047(5) 0.022(4) 0.037(4) 0.004(3) -0.003(4) -0.002(3) C20C 0.047(5) 0.027(4) 0.030(4) -0.001(3) 0.002(3) -0.005(3) C21C 0.049(5) 0.014(3) 0.039(4) 0.004(3) 0.007(4) -0.002(3) C22C 0.041(4) 0.022(4) 0.035(4) 0.000(3) 0.008(3) -0.002(3) C23C 0.037(4) 0.028(4) 0.049(5) -0.006(4) 0.000(4) 0.003(3) C24C 0.045(5) 0.027(4) 0.051(5) -0.006(4) -0.009(4) 0.009(4) C25C 0.048(5) 0.020(4) 0.048(5) -0.003(3) -0.005(4) -0.001(3) C26C 0.034(4) 0.024(4) 0.051(5) 0.000(4) 0.002(4) 0.001(3) C27C 0.040(4) 0.023(4) 0.046(5) -0.007(3) 0.002(4) -0.006(3) C28C 0.040(4) 0.028(4) 0.037(4) 0.000(3) 0.000(3) -0.005(3) C29C 0.045(5) 0.030(4) 0.041(4) -0.004(4) 0.001(4) -0.007(4) C30C 0.041(5) 0.024(4) 0.047(5) 0.003(3) 0.001(4) 0.000(3) C31C 0.042(5) 0.028(4) 0.048(5) 0.003(4) 0.006(4) -0.005(3) C32C 0.044(5) 0.023(4) 0.062(6) 0.002(4) 0.009(4) 0.003(4) C33C 0.039(5) 0.031(4) 0.067(6) 0.000(4) 0.005(4) 0.002(4) C34C 0.044(5) 0.024(4) 0.063(6) 0.005(4) 0.009(4) 0.003(4) C35C 0.047(5) 0.035(5) 0.060(6) 0.003(4) 0.005(4) -0.001(4) C36C 0.042(5) 0.030(4) 0.064(6) 0.003(4) 0.004(4) 0.000(4) C37C 0.045(5) 0.029(4) 0.070(6) 0.003(4) 0.007(5) -0.002(4) C38C 0.056(6) 0.029(4) 0.057(6) -0.001(4) 0.003(5) 0.001(4) C39C 0.062(6) 0.032(5) 0.060(6) -0.004(4) -0.004(5) -0.002(4) C40C 0.086(8) 0.033(5) 0.052(6) -0.001(4) -0.004(5) -0.013(5) C41C 0.064(6) 0.022(4) 0.039(4) 0.002(3) 0.006(4) -0.007(4) C42C 0.042(5) 0.027(4) 0.038(4) 0.003(3) -0.002(3) -0.006(3) C43C 0.044(5) 0.025(4) 0.046(5) -0.001(3) 0.002(4) -0.013(3) C44C 0.052(5) 0.025(4) 0.049(5) -0.002(4) 0.005(4) -0.008(4) C45C 0.036(4) 0.024(4) 0.053(5) -0.001(3) 0.004(4) -0.006(3) C46C 0.053(5) 0.023(4) 0.054(5) -0.006(4) 0.008(4) -0.003(4) C47C 0.041(5) 0.024(4) 0.055(5) 0.002(4) 0.002(4) -0.009(3) C48C 0.054(5) 0.022(4) 0.054(5) 0.003(4) 0.004(4) -0.001(4) C49C 0.046(5) 0.025(4) 0.053(5) 0.001(4) 0.001(4) -0.004(4) C50C 0.058(6) 0.023(4) 0.054(5) 0.002(4) 0.000(4) -0.004(4) C51C 0.069(7) 0.027(4) 0.064(6) 0.004(4) 0.001(5) -0.010(4) C52C 0.096(9) 0.025(5) 0.085(8) 0.008(5) 0.005(7) -0.018(5) C53C 0.049(5) 0.020(4) 0.042(4) 0.006(3) 0.002(4) -0.006(3) C54C 0.034(4) 0.030(4) 0.049(5) -0.001(4) -0.002(4) 0.000(3) C55C 0.043(5) 0.031(4) 0.038(4) 0.002(3) -0.001(3) 0.006(4) C56C 0.045(5) 0.027(4) 0.040(4) -0.003(3) 0.001(4) 0.003(3) C57C 0.040(4) 0.028(4) 0.042(4) -0.003(3) -0.003(4) 0.004(3) C58C 0.045(5) 0.030(4) 0.044(5) -0.003(4) -0.002(4) 0.005(4) C59C 0.039(5) 0.031(4) 0.049(5) 0.001(4) -0.005(4) 0.001(4) C60C 0.053(5) 0.028(4) 0.043(5) 0.001(4) 0.001(4) -0.001(4) C61C 0.044(5) 0.029(4) 0.047(5) 0.004(4) -0.001(4) 0.003(4) C62C 0.053(5) 0.032(5) 0.056(6) -0.001(4) -0.002(4) 0.002(4) C63C 0.068(7) 0.038(5) 0.049(5) 0.000(4) 0.004(5) -0.006(5) C64C 0.067(7) 0.032(5) 0.086(8) 0.003(5) -0.004(6) -0.001(5) C65C 0.039(4) 0.028(4) 0.041(4) -0.004(3) -0.005(4) 0.001(3) C66C 0.044(5) 0.027(4) 0.044(5) -0.006(4) -0.003(4) 0.003(4) C67C 0.047(5) 0.025(4) 0.045(5) -0.005(3) -0.001(4) 0.007(4) C68C 0.048(5) 0.028(4) 0.051(5) -0.010(4) 0.002(4) 0.002(4) C69C 0.034(4) 0.030(4) 0.055(5) -0.006(4) 0.000(4) 0.004(3) C70C 0.047(5) 0.030(4) 0.047(5) -0.009(4) 0.000(4) -0.002(4) C71C 0.034(4) 0.029(4) 0.062(6) 0.002(4) 0.001(4) 0.001(3) C72C 0.053(6) 0.032(5) 0.051(5) -0.007(4) 0.005(4) -0.003(4) C73C 0.040(5) 0.035(5) 0.063(6) -0.002(4) 0.001(4) -0.002(4) C74C 0.051(5) 0.033(5) 0.058(6) -0.013(4) 0.003(4) -0.003(4) C75C 0.055(6) 0.038(5) 0.076(7) 0.003(5) 0.000(5) -0.003(4) C76C 0.083(8) 0.043(6) 0.060(6) -0.002(5) 0.002(6) -0.019(6) O1D 0.043(3) 0.020(3) 0.039(3) 0.001(2) 0.002(2) -0.002(2) O2D 0.053(3) 0.016(3) 0.032(3) 0.003(2) 0.002(2) -0.001(2) O3D 0.041(3) 0.021(3) 0.062(4) 0.003(3) -0.004(3) 0.004(2) O4D 0.040(3) 0.018(2) 0.045(3) 0.003(2) -0.005(2) -0.008(2) C1D 0.026(4) 0.022(4) 0.055(5) 0.003(3) -0.001(3) -0.001(3) C2D 0.040(4) 0.015(3) 0.041(4) 0.002(3) 0.000(3) -0.001(3) C3D 0.038(4) 0.023(4) 0.046(5) 0.000(3) 0.001(3) -0.002(3) C4D 0.036(4) 0.024(4) 0.035(4) 0.003(3) -0.003(3) -0.002(3) C5D 0.045(5) 0.024(4) 0.032(4) 0.001(3) 0.000(3) -0.006(3) C6D 0.042(4) 0.022(4) 0.036(4) 0.003(3) -0.004(3) 0.000(3) C7D 0.046(5) 0.031(4) 0.035(4) 0.003(3) 0.004(4) 0.002(4) C8D 0.041(5) 0.033(4) 0.041(4) 0.008(4) 0.008(4) 0.003(4) C9D 0.028(4) 0.030(4) 0.050(5) 0.007(4) 0.011(3) 0.002(3) C10D 0.034(4) 0.029(4) 0.053(5) 0.008(4) 0.005(4) 0.001(3) C11D 0.030(4) 0.034(4) 0.055(5) 0.012(4) 0.001(4) -0.002(3) C12D 0.043(5) 0.025(4) 0.034(4) 0.004(3) -0.001(3) -0.007(3) C13D 0.050(5) 0.020(4) 0.035(4) 0.005(3) -0.002(4) -0.008(3) C14D 0.042(4) 0.022(4) 0.034(4) 0.000(3) -0.005(3) -0.003(3) C15D 0.044(5) 0.021(4) 0.034(4) -0.006(3) 0.004(3) -0.006(3) C16D 0.038(4) 0.013(3) 0.048(5) -0.003(3) 0.003(4) 0.003(3) C17D 0.043(5) 0.023(4) 0.045(4) -0.001(3) 0.003(4) -0.003(3) C18D 0.037(4) 0.029(4) 0.050(5) -0.001(4) 0.003(4) -0.001(3) C19D 0.033(4) 0.025(4) 0.049(5) 0.001(4) -0.002(3) -0.002(3) C20D 0.036(4) 0.028(4) 0.045(5) 0.004(4) 0.000(4) -0.005(3) C21D 0.047(5) 0.018(4) 0.052(5) 0.007(3) -0.004(4) -0.006(3) C22D 0.038(4) 0.023(4) 0.047(5) 0.002(3) -0.004(4) 0.003(3) C23D 0.053(5) 0.029(4) 0.050(5) 0.004(4) 0.012(4) 0.006(4) C24D 0.038(5) 0.032(4) 0.062(6) 0.009(4) 0.011(4) 0.012(4) C25D 0.040(5) 0.031(4) 0.063(6) 0.012(4) 0.002(4) 0.005(4) C26D 0.038(4) 0.024(4) 0.040(4) 0.003(3) -0.004(3) -0.001(3) C27D 0.039(4) 0.018(4) 0.046(5) 0.004(3) -0.006(4) -0.006(3) C28D 0.034(4) 0.027(4) 0.040(4) 0.006(3) 0.003(3) -0.002(3) C29D 0.043(5) 0.018(3) 0.040(4) 0.002(3) -0.005(3) -0.006(3) C30D 0.039(4) 0.029(4) 0.039(4) 0.000(3) 0.001(3) -0.007(3) C31D 0.041(4) 0.023(4) 0.042(4) 0.001(3) 0.003(3) -0.007(3) C32D 0.036(4) 0.021(4) 0.046(4) 0.001(3) -0.001(3) -0.004(3) C33D 0.047(5) 0.020(4) 0.043(4) -0.004(3) 0.006(4) -0.006(3) C34D 0.042(5) 0.025(4) 0.046(5) 0.005(3) -0.001(4) -0.005(3) C35D 0.050(5) 0.019(4) 0.043(4) 0.000(3) 0.003(4) -0.002(3) C36D 0.042(5) 0.026(4) 0.043(4) -0.003(3) 0.003(4) -0.002(3) C37D 0.044(5) 0.020(4) 0.054(5) -0.001(4) 0.007(4) -0.001(3) C38D 0.047(5) 0.023(4) 0.048(5) -0.002(3) 0.005(4) -0.005(3) C39D 0.059(6) 0.019(4) 0.056(5) 0.003(4) 0.004(4) -0.002(4) C40D 0.077(7) 0.025(4) 0.071(7) -0.001(4) 0.006(6) -0.010(5) C41D 0.045(5) 0.022(4) 0.040(4) 0.001(3) 0.003(4) -0.003(3) C42D 0.054(5) 0.020(4) 0.033(4) 0.003(3) 0.005(4) 0.000(3) C43D 0.051(5) 0.020(4) 0.044(5) 0.000(3) 0.004(4) -0.003(4) C44D 0.052(5) 0.023(4) 0.042(4) 0.006(3) 0.007(4) 0.001(4) C45D 0.047(5) 0.024(4) 0.043(4) 0.007(3) -0.003(4) -0.004(3) C46D 0.046(5) 0.024(4) 0.043(4) 0.003(3) 0.003(4) 0.003(3) C47D 0.047(5) 0.024(4) 0.047(5) 0.001(4) 0.000(4) -0.006(4) C48D 0.040(5) 0.027(4) 0.052(5) 0.004(4) 0.008(4) -0.001(3) C49D 0.040(5) 0.025(4) 0.052(5) 0.007(4) 0.001(4) -0.005(3) C50D 0.044(5) 0.026(4) 0.057(5) 0.007(4) 0.006(4) -0.006(4) C51D 0.065(6) 0.029(4) 0.056(5) 0.006(4) 0.002(5) -0.010(4) C52D 0.066(7) 0.029(5) 0.082(8) 0.014(5) 0.008(6) -0.010(5) C53D 0.052(6) 0.034(5) 0.064(6) 0.002(4) 0.002(5) 0.001(4) C54D 0.056(6) 0.039(5) 0.072(7) 0.000(5) 0.017(5) -0.001(5) C55D 0.046(6) 0.037(5) 0.103(9) 0.011(6) 0.012(6) 0.005(4) C56D 0.051(6) 0.056(7) 0.066(7) 0.002(5) -0.002(5) 0.000(5) C57D 0.039(5) 0.044(6) 0.101(9) 0.020(6) 0.009(5) 0.006(4) C58D 0.047(6) 0.054(6) 0.071(7) 0.003(5) 0.003(5) -0.002(5) C59D 0.047(6) 0.043(6) 0.094(9) 0.009(6) 0.011(6) 0.004(5) C60D 0.057(6) 0.045(6) 0.074(7) 0.003(5) 0.010(5) -0.005(5) C61D 0.054(6) 0.046(6) 0.083(8) 0.007(6) 0.015(6) 0.000(5) C62D 0.058(6) 0.035(5) 0.092(8) -0.004(5) 0.020(6) -0.007(5) C63D 0.064(7) 0.056(7) 0.086(8) -0.005(6) 0.011(6) -0.010(6) C64D 0.098(11) 0.047(7) 0.119(12) -0.016(7) 0.036(9) -0.024(7) C65D 0.091(9) 0.034(5) 0.060(6) 0.010(5) -0.026(6) -0.029(5) C66D 0.059(6) 0.032(5) 0.083(8) 0.004(5) -0.020(6) -0.006(4) C67D 0.077(7) 0.031(5) 0.041(5) 0.000(4) -0.005(4) -0.006(5) C68D 0.062(6) 0.030(5) 0.059(6) 0.001(4) -0.012(5) -0.012(4) C69D 0.069(7) 0.029(4) 0.051(5) 0.000(4) 0.000(5) -0.009(4) C70D 0.047(5) 0.024(4) 0.054(5) -0.001(4) -0.006(4) -0.006(4) C71D 0.060(6) 0.028(4) 0.047(5) 0.001(4) 0.002(4) -0.012(4) C72D 0.050(5) 0.028(4) 0.051(5) 0.001(4) 0.000(4) -0.006(4) C73D 0.066(6) 0.032(5) 0.048(5) -0.001(4) 0.007(5) -0.008(4) C74D 0.058(6) 0.027(5) 0.057(5) -0.002(4) 0.004(5) -0.005(4) C75D 0.098(9) 0.027(5) 0.064(6) -0.008(4) 0.017(6) -0.015(5) C76D 0.087(9) 0.034(6) 0.113(11) 0.006(6) 0.014(8) -0.018(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1A C1A 1.403(10) . ? O1A C29A 1.443(9) . ? O2A C5A 1.399(9) . ? O2A C41A 1.436(11) . ? O3A C9A 1.378(10) . ? O3A C53A 1.437(10) . ? O4A C13A 1.398(9) . ? O4A C65A 1.412(11) . ? C1A C16A 1.370(12) . ? C1A C2A 1.387(12) . ? C2A C19A 1.423(11) . ? C2A C3A 1.523(12) . ? C3A C4A 1.532(11) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C4A C20A 1.395(11) . ? C4A C5A 1.398(12) . ? C5A C6A 1.406(11) . ? C6A C22A 1.387(11) . ? C6A C7A 1.542(11) . ? C7A C8A 1.527(12) . ? C7A H7AA 0.9900 . ? C7A H7AB 0.9900 . ? C8A C9A 1.378(12) . ? C8A C23A 1.395(12) . ? C9A C10A 1.408(12) . ? C10A C25A 1.384(12) . ? C10A C11A 1.497(13) . ? C11A C12A 1.532(11) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C12A C26A 1.393(12) . ? C12A C13A 1.398(12) . ? C13A C14A 1.415(12) . ? C14A C28A 1.403(12) . ? C14A C15A 1.523(11) . ? C15A C16A 1.504(12) . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C16A C17A 1.417(12) . ? C17A C18A 1.370(13) . ? C17A H17A 0.9500 . ? C18A C19A 1.366(12) . ? C18A H18A 0.9500 . ? C19A H19A 0.9500 . ? C20A C21A 1.402(12) . ? C20A H20A 0.9500 . ? C21A C22A 1.371(12) . ? C21A H21A 0.9500 . ? C22A H22A 0.9500 . ? C23A C24A 1.394(14) . ? C23A H23A 0.9500 . ? C24A C25A 1.378(14) . ? C24A H24A 0.9500 . ? C25A H25A 0.9500 . ? C26A C27A 1.402(13) . ? C26A H26A 0.9500 . ? C27A C28A 1.388(13) . ? C27A H27A 0.9500 . ? C28A H28A 0.9500 . ? C29A C30A 1.507(12) . ? C29A H29A 0.9900 . ? C29A H29B 0.9900 . ? C30A C31A 1.521(11) . ? C30A H30A 0.9900 . ? C30A H30B 0.9900 . ? C31A C32A 1.501(12) . ? C31A H31A 0.9900 . ? C31A H31B 0.9900 . ? C32A C33A 1.538(11) . ? C32A H32A 0.9900 . ? C32A H32B 0.9900 . ? C33A C34A 1.513(12) . ? C33A H33A 0.9900 . ? C33A H33B 0.9900 . ? C34A C35A 1.521(11) . ? C34A H34A 0.9900 . ? C34A H34B 0.9900 . ? C35A C36A 1.521(12) . ? C35A H35A 0.9900 . ? C35A H35B 0.9900 . ? C36A C37A 1.527(12) . ? C36A H36A 0.9900 . ? C36A H36B 0.9900 . ? C37A C38A 1.522(13) . ? C37A H37A 0.9900 . ? C37A H37B 0.9900 . ? C38A C39A 1.524(12) . ? C38A H38A 0.9900 . ? C38A H38B 0.9900 . ? C39A C40A 1.523(14) . ? C39A H39A 0.9900 . ? C39A H39B 0.9900 . ? C40A H40A 0.9800 . ? C40A H40B 0.9800 . ? C40A H40C 0.9800 . ? C41A C42A 1.520(12) . ? C41A H41A 0.9900 . ? C41A H41B 0.9900 . ? C42A C43A 1.519(13) . ? C42A H42A 0.9900 . ? C42A H42B 0.9900 . ? C43A C44A 1.522(11) . ? C43A H43A 0.9900 . ? C43A H43B 0.9900 . ? C44A C45A 1.499(13) . ? C44A H44A 0.9900 . ? C44A H44B 0.9900 . ? C45A C46A 1.517(11) . ? C45A H45A 0.9900 . ? C45A H45B 0.9900 . ? C46A C47A 1.505(13) . ? C46A H46A 0.9900 . ? C46A H46B 0.9900 . ? C47A C48A 1.518(12) . ? C47A H47A 0.9900 . ? C47A H47B 0.9900 . ? C48A C49A 1.523(13) . ? C48A H48A 0.9900 . ? C48A H48B 0.9900 . ? C49A C50A 1.521(12) . ? C49A H49A 0.9900 . ? C49A H49B 0.9900 . ? C50A C51A 1.530(14) . ? C50A H50A 0.9900 . ? C50A H50B 0.9900 . ? C51A C52A 1.492(15) . ? C51A H51A 0.9900 . ? C51A H51B 0.9900 . ? C52A H52A 0.9800 . ? C52A H52B 0.9800 . ? C52A H52C 0.9800 . ? C53A C54A 1.498(13) . ? C53A H53A 0.9900 . ? C53A H53B 0.9900 . ? C54A C55A 1.540(12) . ? C54A H54A 0.9900 . ? C54A H54B 0.9900 . ? C55A C56A 1.512(13) . ? C55A H55A 0.9900 . ? C55A H55B 0.9900 . ? C56A C57A 1.542(12) . ? C56A H56A 0.9900 . ? C56A H56B 0.9900 . ? C57A C58A 1.515(12) . ? C57A H57A 0.9900 . ? C57A H57B 0.9900 . ? C58A C59A 1.519(12) . ? C58A H58A 0.9900 . ? C58A H58B 0.9900 . ? C59A C60A 1.500(13) . ? C59A H59A 0.9900 . ? C59A H59B 0.9900 . ? C60A C61A 1.528(12) . ? C60A H60A 0.9900 . ? C60A H60B 0.9900 . ? C61A C62A 1.505(13) . ? C61A H61A 0.9900 . ? C61A H61B 0.9900 . ? C62A C63A 1.522(13) . ? C62A H62A 0.9900 . ? C62A H62B 0.9900 . ? C63A C64A 1.514(15) . ? C63A H63A 0.9900 . ? C63A H63B 0.9900 . ? C64A H64A 0.9800 . ? C64A H64B 0.9800 . ? C64A H64C 0.9800 . ? C65A C66A 1.517(11) . ? C65A H65A 0.9900 . ? C65A H65B 0.9900 . ? C66A C67A 1.516(13) . ? C66A H66A 0.9900 . ? C66A H66B 0.9900 . ? C67A C68A 1.526(11) . ? C67A H67A 0.9900 . ? C67A H67B 0.9900 . ? C68A C69A 1.519(13) . ? C68A H68A 0.9900 . ? C68A H68B 0.9900 . ? C69A C70A 1.537(12) . ? C69A H69A 0.9900 . ? C69A H69B 0.9900 . ? C70A C71A 1.506(13) . ? C70A H70A 0.9900 . ? C70A H70B 0.9900 . ? C71A C72A 1.538(12) . ? C71A H71A 0.9900 . ? C71A H71B 0.9900 . ? C72A C73A 1.521(13) . ? C72A H72A 0.9900 . ? C72A H72B 0.9900 . ? C73A C74A 1.542(11) . ? C73A H73A 0.9900 . ? C73A H73B 0.9900 . ? C74A C75A 1.508(14) . ? C74A H74A 0.9900 . ? C74A H74B 0.9900 . ? C75A C76A 1.525(13) . ? C75A H75A 0.9900 . ? C75A H75B 0.9900 . ? C76A H76A 0.9800 . ? C76A H76B 0.9800 . ? C76A H76C 0.9800 . ? O1B C1B 1.392(10) . ? O1B C29B 1.430(9) . ? O2B C5B 1.378(9) . ? O2B C41B 1.455(10) . ? O3B C9B 1.377(9) . ? O3B C53B 1.420(9) . ? O4B C13B 1.397(9) . ? O4B C65B 1.447(10) . ? C1B C16B 1.377(13) . ? C1B C2B 1.422(12) . ? C2B C19B 1.393(12) . ? C2B C3B 1.489(12) . ? C3B C4B 1.518(11) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C4B C5B 1.386(12) . ? C4B C20B 1.398(11) . ? C5B C6B 1.411(11) . ? C6B C22B 1.383(12) . ? C6B C7B 1.512(12) . ? C7B C8B 1.523(13) . ? C7B H7BA 0.9900 . ? C7B H7BB 0.9900 . ? C8B C23B 1.380(12) . ? C8B C9B 1.415(12) . ? C9B C10B 1.419(12) . ? C10B C25B 1.392(12) . ? C10B C11B 1.511(12) . ? C11B C12B 1.509(12) . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12B C26B 1.392(11) . ? C12B C13B 1.398(11) . ? C13B C14B 1.383(12) . ? C14B C28B 1.396(11) . ? C14B C15B 1.524(11) . ? C15B C16B 1.533(11) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C16B C17B 1.376(12) . ? C17B C18B 1.396(12) . ? C17B H17B 0.9500 . ? C18B C19B 1.366(13) . ? C18B H18B 0.9500 . ? C19B H19B 0.9500 . ? C20B C21B 1.392(12) . ? C20B H20B 0.9500 . ? C21B C22B 1.375(13) . ? C21B H21B 0.9500 . ? C22B H22B 0.9500 . ? C23B C24B 1.432(14) . ? C23B H23B 0.9500 . ? C24B C25B 1.351(14) . ? C24B H24B 0.9500 . ? C25B H25B 0.9500 . ? C26B C27B 1.368(13) . ? C26B H26B 0.9500 . ? C27B C28B 1.382(12) . ? C27B H27B 0.9500 . ? C28B H28B 0.9500 . ? C29B C30B 1.542(13) . ? C29B H29C 0.9900 . ? C29B H29D 0.9900 . ? C30B C31B 1.529(11) . ? C30B H30C 0.9900 . ? C30B H30D 0.9900 . ? C31B C32B 1.543(13) . ? C31B H31C 0.9900 . ? C31B H31D 0.9900 . ? C32B C33B 1.519(11) . ? C32B H32C 0.9900 . ? C32B H32D 0.9900 . ? C33B C34B 1.538(13) . ? C33B H33C 0.9900 . ? C33B H33D 0.9900 . ? C34B C35B 1.540(11) . ? C34B H34C 0.9900 . ? C34B H34D 0.9900 . ? C35B C36B 1.523(13) . ? C35B H35C 0.9900 . ? C35B H35D 0.9900 . ? C36B C37B 1.523(12) . ? C36B H36C 0.9900 . ? C36B H36D 0.9900 . ? C37B C38B 1.528(13) . ? C37B H37C 0.9900 . ? C37B H37D 0.9900 . ? C38B C39B 1.524(12) . ? C38B H38C 0.9900 . ? C38B H38D 0.9900 . ? C39B C40B 1.525(14) . ? C39B H39C 0.9900 . ? C39B H39D 0.9900 . ? C40B H40D 0.9800 . ? C40B H40E 0.9800 . ? C40B H40F 0.9800 . ? C41B C42B 1.506(11) . ? C41B H41C 0.9900 . ? C41B H41D 0.9900 . ? C42B C43B 1.515(12) . ? C42B H42C 0.9900 . ? C42B H42D 0.9900 . ? C43B C44B 1.522(11) . ? C43B H43C 0.9900 . ? C43B H43D 0.9900 . ? C44B C45B 1.505(12) . ? C44B H44C 0.9900 . ? C44B H44D 0.9900 . ? C45B C46B 1.522(12) . ? C45B H45C 0.9900 . ? C45B H45D 0.9900 . ? C46B C47B 1.516(12) . ? C46B H46C 0.9900 . ? C46B H46D 0.9900 . ? C47B C48B 1.530(12) . ? C47B H47C 0.9900 . ? C47B H47D 0.9900 . ? C48B C49B 1.528(12) . ? C48B H48C 0.9900 . ? C48B H48D 0.9900 . ? C49B C50B 1.532(11) . ? C49B H49C 0.9900 . ? C49B H49D 0.9900 . ? C50B C51B 1.512(13) . ? C50B H50C 0.9900 . ? C50B H50D 0.9900 . ? C51B C52B 1.518(13) . ? C51B H51C 0.9900 . ? C51B H51D 0.9900 . ? C52B H52D 0.9800 . ? C52B H52E 0.9800 . ? C52B H52F 0.9800 . ? C53B C54B 1.497(11) . ? C53B H53C 0.9900 . ? C53B H53D 0.9900 . ? C54B C55B 1.520(12) . ? C54B H54C 0.9900 . ? C54B H54D 0.9900 . ? C55B C56B 1.504(12) . ? C55B H55C 0.9900 . ? C55B H55D 0.9900 . ? C56B C57B 1.523(11) . ? C56B H56C 0.9900 . ? C56B H56D 0.9900 . ? C57B C58B 1.512(12) . ? C57B H57C 0.9900 . ? C57B H57D 0.9900 . ? C58B C59B 1.526(12) . ? C58B H58C 0.9900 . ? C58B H58D 0.9900 . ? C59B C60B 1.510(12) . ? C59B H59C 0.9900 . ? C59B H59D 0.9900 . ? C60B C61B 1.522(12) . ? C60B H60C 0.9900 . ? C60B H60D 0.9900 . ? C61B C62B 1.508(12) . ? C61B H61C 0.9900 . ? C61B H61D 0.9900 . ? C62B C63B 1.538(12) . ? C62B H62C 0.9900 . ? C62B H62D 0.9900 . ? C63B C64B 1.500(14) . ? C63B H63C 0.9900 . ? C63B H63D 0.9900 . ? C64B H64D 0.9800 . ? C64B H64E 0.9800 . ? C64B H64F 0.9800 . ? C65B C66B 1.502(12) . ? C65B H65C 0.9900 . ? C65B H65D 0.9900 . ? C66B C67B 1.536(12) . ? C66B H66C 0.9900 . ? C66B H66D 0.9900 . ? C67B C68B 1.514(10) . ? C67B H67C 0.9900 . ? C67B H67D 0.9900 . ? C68B C69B 1.536(13) . ? C68B H68C 0.9900 . ? C68B H68D 0.9900 . ? C69B C70B 1.520(11) . ? C69B H69C 0.9900 . ? C69B H69D 0.9900 . ? C70B C71B 1.539(13) . ? C70B H70C 0.9900 . ? C70B H70D 0.9900 . ? C71B C72B 1.532(11) . ? C71B H71C 0.9900 . ? C71B H71D 0.9900 . ? C72B C73B 1.527(13) . ? C72B H72C 0.9900 . ? C72B H72D 0.9900 . ? C73B C74B 1.518(11) . ? C73B H73C 0.9900 . ? C73B H73D 0.9900 . ? C74B C75B 1.527(14) . ? C74B H74C 0.9900 . ? C74B H74D 0.9900 . ? C75B C76B 1.522(16) . ? C75B H75C 0.9900 . ? C75B H75D 0.9900 . ? C76B H76D 0.9800 . ? C76B H76E 0.9800 . ? C76B H76F 0.9800 . ? O1C C1C 1.376(10) . ? O1C C29C 1.440(10) . ? O2C C5C 1.394(9) . ? O2C C41C 1.446(11) . ? O3C C9C 1.373(10) . ? O3C C53C 1.452(10) . ? O4C C13C 1.387(10) . ? O4C C65C 1.442(11) . ? C1C C2C 1.389(13) . ? C1C C16C 1.421(12) . ? C2C C19C 1.369(13) . ? C2C C3C 1.550(11) . ? C3C C4C 1.517(11) . ? C3C H3CA 0.9900 . ? C3C H3CB 0.9900 . ? C4C C5C 1.385(12) . ? C4C C20C 1.401(11) . ? C5C C6C 1.396(12) . ? C6C C22C 1.405(11) . ? C6C C7C 1.512(12) . ? C7C C8C 1.510(13) . ? C7C H7CA 0.9900 . ? C7C H7CB 0.9900 . ? C8C C23C 1.374(12) . ? C8C C9C 1.440(12) . ? C9C C10C 1.387(12) . ? C10C C25C 1.389(12) . ? C10C C11C 1.546(12) . ? C11C C12C 1.519(12) . ? C11C H11E 0.9900 . ? C11C H11F 0.9900 . ? C12C C26C 1.388(12) . ? C12C C13C 1.401(12) . ? C13C C14C 1.394(11) . ? C14C C28C 1.378(12) . ? C14C C15C 1.521(11) . ? C15C C16C 1.512(13) . ? C15C H15E 0.9900 . ? C15C H15F 0.9900 . ? C16C C17C 1.369(12) . ? C17C C18C 1.372(13) . ? C17C H17C 0.9500 . ? C18C C19C 1.430(13) . ? C18C H18C 0.9500 . ? C19C H19C 0.9500 . ? C20C C21C 1.389(12) . ? C20C H20C 0.9500 . ? C21C C22C 1.371(13) . ? C21C H21C 0.9500 . ? C22C H22C 0.9500 . ? C23C C24C 1.398(14) . ? C23C H23C 0.9500 . ? C24C C25C 1.399(14) . ? C24C H24C 0.9500 . ? C25C H25C 0.9500 . ? C26C C27C 1.374(13) . ? C26C H26C 0.9500 . ? C27C C28C 1.395(12) . ? C27C H27C 0.9500 . ? C28C H28C 0.9500 . ? C29C C30C 1.514(12) . ? C29C H29E 0.9900 . ? C29C H29F 0.9900 . ? C30C C31C 1.531(12) . ? C30C H30E 0.9900 . ? C30C H30F 0.9900 . ? C31C C32C 1.527(12) . ? C31C H31E 0.9900 . ? C31C H31F 0.9900 . ? C32C C33C 1.521(12) . ? C32C H32E 0.9900 . ? C32C H32F 0.9900 . ? C33C C34C 1.543(13) . ? C33C H33E 0.9900 . ? C33C H33F 0.9900 . ? C34C C35C 1.518(13) . ? C34C H34E 0.9900 . ? C34C H34F 0.9900 . ? C35C C36C 1.527(13) . ? C35C H35E 0.9900 . ? C35C H35F 0.9900 . ? C36C C37C 1.521(13) . ? C36C H36E 0.9900 . ? C36C H36F 0.9900 . ? C37C C38C 1.534(13) . ? C37C H37E 0.9900 . ? C37C H37F 0.9900 . ? C38C C39C 1.521(13) . ? C38C H38E 0.9900 . ? C38C H38F 0.9900 . ? C39C C40C 1.525(15) . ? C39C H39E 0.9900 . ? C39C H39F 0.9900 . ? C40C H40G 0.9800 . ? C40C H40H 0.9800 . ? C40C H40I 0.9800 . ? C41C C42C 1.516(11) . ? C41C H41E 0.9900 . ? C41C H41F 0.9900 . ? C42C C43C 1.514(12) . ? C42C H42E 0.9900 . ? C42C H42F 0.9900 . ? C43C C44C 1.528(11) . ? C43C H43E 0.9900 . ? C43C H43F 0.9900 . ? C44C C45C 1.523(12) . ? C44C H44E 0.9900 . ? C44C H44F 0.9900 . ? C45C C46C 1.532(11) . ? C45C H45E 0.9900 . ? C45C H45F 0.9900 . ? C46C C47C 1.513(12) . ? C46C H46E 0.9900 . ? C46C H46F 0.9900 . ? C47C C48C 1.539(11) . ? C47C H47E 0.9900 . ? C47C H47F 0.9900 . ? C48C C49C 1.525(12) . ? C48C H48E 0.9900 . ? C48C H48F 0.9900 . ? C49C C50C 1.529(12) . ? C49C H49E 0.9900 . ? C49C H49F 0.9900 . ? C50C C51C 1.515(13) . ? C50C H50E 0.9900 . ? C50C H50F 0.9900 . ? C51C C52C 1.540(14) . ? C51C H51E 0.9900 . ? C51C H51F 0.9900 . ? C52C H52G 0.9800 . ? C52C H52H 0.9800 . ? C52C H52I 0.9800 . ? C53C C54C 1.511(12) . ? C53C H53E 0.9900 . ? C53C H53F 0.9900 . ? C54C C55C 1.519(12) . ? C54C H54E 0.9900 . ? C54C H54F 0.9900 . ? C55C C56C 1.514(11) . ? C55C H55E 0.9900 . ? C55C H55F 0.9900 . ? C56C C57C 1.535(12) . ? C56C H56E 0.9900 . ? C56C H56F 0.9900 . ? C57C C58C 1.530(12) . ? C57C H57E 0.9900 . ? C57C H57F 0.9900 . ? C58C C59C 1.520(12) . ? C58C H58E 0.9900 . ? C58C H58F 0.9900 . ? C59C C60C 1.522(12) . ? C59C H59E 0.9900 . ? C59C H59F 0.9900 . ? C60C C61C 1.511(13) . ? C60C H60E 0.9900 . ? C60C H60F 0.9900 . ? C61C C62C 1.522(13) . ? C61C H61E 0.9900 . ? C61C H61F 0.9900 . ? C62C C63C 1.500(14) . ? C62C H62E 0.9900 . ? C62C H62F 0.9900 . ? C63C C64C 1.519(14) . ? C63C H63E 0.9900 . ? C63C H63F 0.9900 . ? C64C H64G 0.9800 . ? C64C H64H 0.9800 . ? C64C H64I 0.9800 . ? C65C C66C 1.508(12) . ? C65C H65E 0.9900 . ? C65C H65F 0.9900 . ? C66C C67C 1.520(12) . ? C66C H66E 0.9900 . ? C66C H66F 0.9900 . ? C67C C68C 1.515(12) . ? C67C H67E 0.9900 . ? C67C H67F 0.9900 . ? C68C C69C 1.524(12) . ? C68C H68E 0.9900 . ? C68C H68F 0.9900 . ? C69C C70C 1.523(12) . ? C69C H69E 0.9900 . ? C69C H69F 0.9900 . ? C70C C71C 1.513(12) . ? C70C H70E 0.9900 . ? C70C H70F 0.9900 . ? C71C C72C 1.515(13) . ? C71C H71E 0.9900 . ? C71C H71F 0.9900 . ? C72C C73C 1.489(13) . ? C72C H72E 0.9900 . ? C72C H72F 0.9900 . ? C73C C74C 1.518(13) . ? C73C H73E 0.9900 . ? C73C H73F 0.9900 . ? C74C C75C 1.508(14) . ? C74C H74E 0.9900 . ? C74C H74F 0.9900 . ? C75C C76C 1.505(15) . ? C75C H75G 0.9900 . ? C75C H75H 0.9900 . ? C76C H76J 0.9800 . ? C76C H76K 0.9800 . ? C76C H76L 0.9800 . ? O1D C1D 1.383(10) . ? O1D C29D 1.451(9) . ? O2D C5D 1.386(10) . ? O2D C41D 1.422(11) . ? O3D C9D 1.373(10) . ? O3D C53D 1.442(12) . ? O4D C13D 1.406(9) . ? O4D C65D 1.420(12) . ? C1D C16D 1.384(13) . ? C1D C2D 1.397(12) . ? C2D C19D 1.412(12) . ? C2D C3D 1.510(12) . ? C3D C4D 1.512(11) . ? C3D H3DA 0.9900 . ? C3D H3DB 0.9900 . ? C4D C20D 1.374(12) . ? C4D C5D 1.427(12) . ? C5D C6D 1.410(12) . ? C6D C22D 1.389(12) . ? C6D C7D 1.524(12) . ? C7D C8D 1.518(13) . ? C7D H7DA 0.9900 . ? C7D H7DB 0.9900 . ? C8D C23D 1.371(13) . ? C8D C9D 1.395(13) . ? C9D C10D 1.400(13) . ? C10D C25D 1.386(12) . ? C10D C11D 1.516(14) . ? C11D C12D 1.554(12) . ? C11D H11G 0.9900 . ? C11D H11H 0.9900 . ? C12D C26D 1.393(11) . ? C12D C13D 1.416(12) . ? C13D C14D 1.388(13) . ? C14D C28D 1.398(11) . ? C14D C15D 1.531(11) . ? C15D C16D 1.520(12) . ? C15D H15G 0.9900 . ? C15D H15H 0.9900 . ? C16D C17D 1.402(12) . ? C17D C18D 1.395(13) . ? C17D H17D 0.9500 . ? C18D C19D 1.354(13) . ? C18D H18D 0.9500 . ? C19D H19D 0.9500 . ? C20D C21D 1.389(12) . ? C20D H20D 0.9500 . ? C21D C22D 1.391(13) . ? C21D H21D 0.9500 . ? C22D H22D 0.9500 . ? C23D C24D 1.388(14) . ? C23D H23D 0.9500 . ? C24D C25D 1.398(15) . ? C24D H24D 0.9500 . ? C25D H25D 0.9500 . ? C26D C27D 1.384(12) . ? C26D H26D 0.9500 . ? C27D C28D 1.378(12) . ? C27D H27D 0.9500 . ? C28D H28D 0.9500 . ? C29D C30D 1.508(11) . ? C29D H29G 0.9900 . ? C29D H29H 0.9900 . ? C30D C31D 1.542(11) . ? C30D H30G 0.9900 . ? C30D H30H 0.9900 . ? C31D C32D 1.504(11) . ? C31D H31G 0.9900 . ? C31D H31H 0.9900 . ? C32D C33D 1.544(11) . ? C32D H32G 0.9900 . ? C32D H32H 0.9900 . ? C33D C34D 1.510(11) . ? C33D H33G 0.9900 . ? C33D H33H 0.9900 . ? C34D C35D 1.533(11) . ? C34D H34G 0.9900 . ? C34D H34H 0.9900 . ? C35D C36D 1.504(11) . ? C35D H35G 0.9900 . ? C35D H35H 0.9900 . ? C36D C37D 1.526(12) . ? C36D H36G 0.9900 . ? C36D H36H 0.9900 . ? C37D C38D 1.515(12) . ? C37D H37G 0.9900 . ? C37D H37H 0.9900 . ? C38D C39D 1.533(12) . ? C38D H38G 0.9900 . ? C38D H38H 0.9900 . ? C39D C40D 1.524(13) . ? C39D H39G 0.9900 . ? C39D H39H 0.9900 . ? C40D H40J 0.9800 . ? C40D H40K 0.9800 . ? C40D H40L 0.9800 . ? C41D C42D 1.519(11) . ? C41D H41G 0.9900 . ? C41D H41H 0.9900 . ? C42D C43D 1.530(11) . ? C42D H42G 0.9900 . ? C42D H42H 0.9900 . ? C43D C44D 1.537(11) . ? C43D H43G 0.9900 . ? C43D H43H 0.9900 . ? C44D C45D 1.520(12) . ? C44D H44G 0.9900 . ? C44D H44H 0.9900 . ? C45D C46D 1.516(11) . ? C45D H45G 0.9900 . ? C45D H45H 0.9900 . ? C46D C47D 1.525(11) . ? C46D H46G 0.9900 . ? C46D H46H 0.9900 . ? C47D C48D 1.538(12) . ? C47D H47G 0.9900 . ? C47D H47H 0.9900 . ? C48D C49D 1.528(12) . ? C48D H48G 0.9900 . ? C48D H48H 0.9900 . ? C49D C50D 1.523(11) . ? C49D H49G 0.9900 . ? C49D H49H 0.9900 . ? C50D C51D 1.514(13) . ? C50D H50G 0.9900 . ? C50D H50H 0.9900 . ? C51D C52D 1.536(13) . ? C51D H51G 0.9900 . ? C51D H51H 0.9900 . ? C52D H52J 0.9800 . ? C52D H52K 0.9800 . ? C52D H52L 0.9800 . ? C53D C54D 1.477(15) . ? C53D H53G 0.9900 . ? C53D H53H 0.9900 . ? C54D C55D 1.505(16) . ? C54D H54G 0.9900 . ? C54D H54H 0.9900 . ? C55D C56D 1.511(16) . ? C55D H55G 0.9900 . ? C55D H55H 0.9900 . ? C56D C57D 1.487(16) . ? C56D H56G 0.9900 . ? C56D H56H 0.9900 . ? C57D C58D 1.510(15) . ? C57D H57G 0.9900 . ? C57D H57H 0.9900 . ? C58D C59D 1.473(16) . ? C58D H58G 0.9900 . ? C58D H58H 0.9900 . ? C59D C60D 1.509(16) . ? C59D H59G 0.9900 . ? C59D H59H 0.9900 . ? C60D C61D 1.514(17) . ? C60D H60G 0.9900 . ? C60D H60H 0.9900 . ? C61D C62D 1.489(16) . ? C61D H61G 0.9900 . ? C61D H61H 0.9900 . ? C62D C63D 1.481(17) . ? C62D H62G 0.9900 . ? C62D H62H 0.9900 . ? C63D C64D 1.466(19) . ? C63D H63G 0.9900 . ? C63D H63H 0.9900 . ? C64D H64J 0.9800 . ? C64D H64K 0.9800 . ? C64D H64L 0.9800 . ? C65D C66D 1.536(15) . ? C65D H65G 0.9900 . ? C65D H65H 0.9900 . ? C66D C67D 1.521(14) . ? C66D H66G 0.9900 . ? C66D H66H 0.9900 . ? C67D C68D 1.528(14) . ? C67D H67G 0.9900 . ? C67D H67H 0.9900 . ? C68D C69D 1.546(13) . ? C68D H68G 0.9900 . ? C68D H68H 0.9900 . ? C69D C70D 1.527(13) . ? C69D H69G 0.9900 . ? C69D H69H 0.9900 . ? C70D C71D 1.535(12) . ? C70D H70G 0.9900 . ? C70D H70H 0.9900 . ? C71D C72D 1.523(12) . ? C71D H71G 0.9900 . ? C71D H71H 0.9900 . ? C72D C73D 1.513(13) . ? C72D H72G 0.9900 . ? C72D H72H 0.9900 . ? C73D C74D 1.512(13) . ? C73D H73G 0.9900 . ? C73D H73H 0.9900 . ? C74D C75D 1.541(13) . ? C74D H74G 0.9900 . ? C74D H74H 0.9900 . ? C75D C76D 1.503(16) . ? C75D H75E 0.9900 . ? C75D H75F 0.9900 . ? C76D H76G 0.9800 . ? C76D H76H 0.9800 . ? C76D H76I 0.9800 . ? 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 C1A O1A C29A 112.7(6) . . ? C5A O2A C41A 113.9(6) . . ? C9A O3A C53A 117.5(6) . . ? C13A O4A C65A 111.6(6) . . ? C16A C1A C2A 121.9(8) . . ? C16A C1A O1A 118.3(7) . . ? C2A C1A O1A 119.6(7) . . ? C1A C2A C19A 118.2(8) . . ? C1A C2A C3A 120.5(7) . . ? C19A C2A C3A 120.5(7) . . ? C2A C3A C4A 108.5(6) . . ? C2A C3A H3AA 110.0 . . ? C4A C3A H3AA 110.0 . . ? C2A C3A H3AB 110.0 . . ? C4A C3A H3AB 110.0 . . ? H3AA C3A H3AB 108.4 . . ? C20A C4A C5A 118.1(7) . . ? C20A C4A C3A 118.4(7) . . ? C5A C4A C3A 123.1(7) . . ? C4A C5A O2A 118.5(7) . . ? C4A C5A C6A 122.5(7) . . ? O2A C5A C6A 118.9(7) . . ? C22A C6A C5A 117.0(7) . . ? C22A C6A C7A 120.7(7) . . ? C5A C6A C7A 122.1(7) . . ? C8A C7A C6A 109.4(7) . . ? C8A C7A H7AA 109.8 . . ? C6A C7A H7AA 109.8 . . ? C8A C7A H7AB 109.8 . . ? C6A C7A H7AB 109.8 . . ? H7AA C7A H7AB 108.2 . . ? C9A C8A C23A 118.8(8) . . ? C9A C8A C7A 120.3(7) . . ? C23A C8A C7A 120.4(8) . . ? O3A C9A C8A 122.4(7) . . ? O3A C9A C10A 116.3(7) . . ? C8A C9A C10A 121.2(8) . . ? C25A C10A C9A 118.2(8) . . ? C25A C10A C11A 123.2(8) . . ? C9A C10A C11A 118.4(8) . . ? C10A C11A C12A 109.4(7) . . ? C10A C11A H11A 109.8 . . ? C12A C11A H11A 109.8 . . ? C10A C11A H11B 109.8 . . ? C12A C11A H11B 109.8 . . ? H11A C11A H11B 108.3 . . ? C26A C12A C13A 118.1(8) . . ? C26A C12A C11A 119.2(8) . . ? C13A C12A C11A 122.4(7) . . ? C12A C13A O4A 119.8(7) . . ? C12A C13A C14A 122.1(7) . . ? O4A C13A C14A 118.1(7) . . ? C28A C14A C13A 117.6(8) . . ? C28A C14A C15A 119.2(8) . . ? C13A C14A C15A 123.1(7) . . ? C16A C15A C14A 111.3(7) . . ? C16A C15A H15A 109.4 . . ? C14A C15A H15A 109.4 . . ? C16A C15A H15B 109.4 . . ? C14A C15A H15B 109.4 . . ? H15A C15A H15B 108.0 . . ? C1A C16A C17A 117.4(8) . . ? C1A C16A C15A 119.1(8) . . ? C17A C16A C15A 123.1(8) . . ? C18A C17A C16A 122.0(8) . . ? C18A C17A H17A 119.0 . . ? C16A C17A H17A 119.0 . . ? C19A C18A C17A 119.3(8) . . ? C19A C18A H18A 120.3 . . ? C17A C18A H18A 120.3 . . ? C18A C19A C2A 120.6(8) . . ? C18A C19A H19A 119.7 . . ? C2A C19A H19A 119.7 . . ? C4A C20A C21A 120.1(8) . . ? C4A C20A H20A 120.0 . . ? C21A C20A H20A 120.0 . . ? C22A C21A C20A 120.1(7) . . ? C22A C21A H21A 120.0 . . ? C20A C21A H21A 120.0 . . ? C21A C22A C6A 122.2(8) . . ? C21A C22A H22A 118.9 . . ? C6A C22A H22A 118.9 . . ? C24A C23A C8A 120.7(9) . . ? C24A C23A H23A 119.6 . . ? C8A C23A H23A 119.6 . . ? C25A C24A C23A 119.2(8) . . ? C25A C24A H24A 120.4 . . ? C23A C24A H24A 120.4 . . ? C24A C25A C10A 121.6(9) . . ? C24A C25A H25A 119.2 . . ? C10A C25A H25A 119.2 . . ? C12A C26A C27A 121.4(8) . . ? C12A C26A H26A 119.3 . . ? C27A C26A H26A 119.3 . . ? C28A C27A C26A 119.4(8) . . ? C28A C27A H27A 120.3 . . ? C26A C27A H27A 120.3 . . ? C27A C28A C14A 121.3(8) . . ? C27A C28A H28A 119.3 . . ? C14A C28A H28A 119.3 . . ? O1A C29A C30A 115.0(7) . . ? O1A C29A H29A 108.5 . . ? C30A C29A H29A 108.5 . . ? O1A C29A H29B 108.5 . . ? C30A C29A H29B 108.5 . . ? H29A C29A H29B 107.5 . . ? C29A C30A C31A 109.1(8) . . ? C29A C30A H30A 109.9 . . ? C31A C30A H30A 109.9 . . ? C29A C30A H30B 109.9 . . ? C31A C30A H30B 109.9 . . ? H30A C30A H30B 108.3 . . ? C32A C31A C30A 116.6(8) . . ? C32A C31A H31A 108.1 . . ? C30A C31A H31A 108.1 . . ? C32A C31A H31B 108.1 . . ? C30A C31A H31B 108.1 . . ? H31A C31A H31B 107.3 . . ? C31A C32A C33A 112.3(7) . . ? C31A C32A H32A 109.2 . . ? C33A C32A H32A 109.2 . . ? C31A C32A H32B 109.2 . . ? C33A C32A H32B 109.2 . . ? H32A C32A H32B 107.9 . . ? C34A C33A C32A 115.6(7) . . ? C34A C33A H33A 108.4 . . ? C32A C33A H33A 108.4 . . ? C34A C33A H33B 108.4 . . ? C32A C33A H33B 108.4 . . ? H33A C33A H33B 107.5 . . ? C33A C34A C35A 112.5(7) . . ? C33A C34A H34A 109.1 . . ? C35A C34A H34A 109.1 . . ? C33A C34A H34B 109.1 . . ? C35A C34A H34B 109.1 . . ? H34A C34A H34B 107.8 . . ? C34A C35A C36A 114.6(7) . . ? C34A C35A H35A 108.6 . . ? C36A C35A H35A 108.6 . . ? C34A C35A H35B 108.6 . . ? C36A C35A H35B 108.6 . . ? H35A C35A H35B 107.6 . . ? C35A C36A C37A 112.8(8) . . ? C35A C36A H36A 109.0 . . ? C37A C36A H36A 109.0 . . ? C35A C36A H36B 109.0 . . ? C37A C36A H36B 109.0 . . ? H36A C36A H36B 107.8 . . ? C38A C37A C36A 113.8(8) . . ? C38A C37A H37A 108.8 . . ? C36A C37A H37A 108.8 . . ? C38A C37A H37B 108.8 . . ? C36A C37A H37B 108.8 . . ? H37A C37A H37B 107.7 . . ? C37A C38A C39A 114.0(8) . . ? C37A C38A H38A 108.8 . . ? C39A C38A H38A 108.8 . . ? C37A C38A H38B 108.8 . . ? C39A C38A H38B 108.8 . . ? H38A C38A H38B 107.7 . . ? C40A C39A C38A 113.6(8) . . ? C40A C39A H39A 108.8 . . ? C38A C39A H39A 108.8 . . ? C40A C39A H39B 108.8 . . ? C38A C39A H39B 108.8 . . ? H39A C39A H39B 107.7 . . ? C39A C40A H40A 109.5 . . ? C39A C40A H40B 109.5 . . ? H40A C40A H40B 109.5 . . ? C39A C40A H40C 109.5 . . ? H40A C40A H40C 109.5 . . ? H40B C40A H40C 109.5 . . ? O2A C41A C42A 107.1(8) . . ? O2A C41A H41A 110.3 . . ? C42A C41A H41A 110.3 . . ? O2A C41A H41B 110.3 . . ? C42A C41A H41B 110.3 . . ? H41A C41A H41B 108.6 . . ? C43A C42A C41A 113.6(8) . . ? C43A C42A H42A 108.8 . . ? C41A C42A H42A 108.8 . . ? C43A C42A H42B 108.8 . . ? C41A C42A H42B 108.8 . . ? H42A C42A H42B 107.7 . . ? C42A C43A C44A 114.8(8) . . ? C42A C43A H43A 108.6 . . ? C44A C43A H43A 108.6 . . ? C42A C43A H43B 108.6 . . ? C44A C43A H43B 108.6 . . ? H43A C43A H43B 107.5 . . ? C45A C44A C43A 114.9(8) . . ? C45A C44A H44A 108.5 . . ? C43A C44A H44A 108.5 . . ? C45A C44A H44B 108.5 . . ? C43A C44A H44B 108.5 . . ? H44A C44A H44B 107.5 . . ? C44A C45A C46A 115.4(8) . . ? C44A C45A H45A 108.4 . . ? C46A C45A H45A 108.4 . . ? C44A C45A H45B 108.4 . . ? C46A C45A H45B 108.4 . . ? H45A C45A H45B 107.5 . . ? C47A C46A C45A 116.0(8) . . ? C47A C46A H46A 108.3 . . ? C45A C46A H46A 108.3 . . ? C47A C46A H46B 108.3 . . ? C45A C46A H46B 108.3 . . ? H46A C46A H46B 107.4 . . ? C46A C47A C48A 114.0(8) . . ? C46A C47A H47A 108.8 . . ? C48A C47A H47A 108.8 . . ? C46A C47A H47B 108.8 . . ? C48A C47A H47B 108.8 . . ? H47A C47A H47B 107.7 . . ? C47A C48A C49A 115.6(8) . . ? C47A C48A H48A 108.4 . . ? C49A C48A H48A 108.4 . . ? C47A C48A H48B 108.4 . . ? C49A C48A H48B 108.4 . . ? H48A C48A H48B 107.5 . . ? C50A C49A C48A 112.3(8) . . ? C50A C49A H49A 109.1 . . ? C48A C49A H49A 109.1 . . ? C50A C49A H49B 109.1 . . ? C48A C49A H49B 109.1 . . ? H49A C49A H49B 107.9 . . ? C49A C50A C51A 115.5(8) . . ? C49A C50A H50A 108.4 . . ? C51A C50A H50A 108.4 . . ? C49A C50A H50B 108.4 . . ? C51A C50A H50B 108.4 . . ? H50A C50A H50B 107.5 . . ? C52A C51A C50A 113.8(9) . . ? C52A C51A H51A 108.8 . . ? C50A C51A H51A 108.8 . . ? C52A C51A H51B 108.8 . . ? C50A C51A H51B 108.8 . . ? H51A C51A H51B 107.7 . . ? C51A C52A H52A 109.5 . . ? C51A C52A H52B 109.5 . . ? H52A C52A H52B 109.5 . . ? C51A C52A H52C 109.5 . . ? H52A C52A H52C 109.5 . . ? H52B C52A H52C 109.5 . . ? O3A C53A C54A 110.0(7) . . ? O3A C53A H53A 109.7 . . ? C54A C53A H53A 109.7 . . ? O3A C53A H53B 109.7 . . ? C54A C53A H53B 109.7 . . ? H53A C53A H53B 108.2 . . ? C53A C54A C55A 110.5(8) . . ? C53A C54A H54A 109.5 . . ? C55A C54A H54A 109.5 . . ? C53A C54A H54B 109.5 . . ? C55A C54A H54B 109.5 . . ? H54A C54A H54B 108.1 . . ? C56A C55A C54A 114.6(8) . . ? C56A C55A H55A 108.6 . . ? C54A C55A H55A 108.6 . . ? C56A C55A H55B 108.6 . . ? C54A C55A H55B 108.6 . . ? H55A C55A H55B 107.6 . . ? C55A C56A C57A 112.6(8) . . ? C55A C56A H56A 109.1 . . ? C57A C56A H56A 109.1 . . ? C55A C56A H56B 109.1 . . ? C57A C56A H56B 109.1 . . ? H56A C56A H56B 107.8 . . ? C58A C57A C56A 114.0(8) . . ? C58A C57A H57A 108.8 . . ? C56A C57A H57A 108.8 . . ? C58A C57A H57B 108.8 . . ? C56A C57A H57B 108.8 . . ? H57A C57A H57B 107.7 . . ? C57A C58A C59A 113.5(8) . . ? C57A C58A H58A 108.9 . . ? C59A C58A H58A 108.9 . . ? C57A C58A H58B 108.9 . . ? C59A C58A H58B 108.9 . . ? H58A C58A H58B 107.7 . . ? C60A C59A C58A 114.9(8) . . ? C60A C59A H59A 108.5 . . ? C58A C59A H59A 108.5 . . ? C60A C59A H59B 108.5 . . ? C58A C59A H59B 108.5 . . ? H59A C59A H59B 107.5 . . ? C59A C60A C61A 113.8(8) . . ? C59A C60A H60A 108.8 . . ? C61A C60A H60A 108.8 . . ? C59A C60A H60B 108.8 . . ? C61A C60A H60B 108.8 . . ? H60A C60A H60B 107.7 . . ? C62A C61A C60A 115.4(8) . . ? C62A C61A H61A 108.4 . . ? C60A C61A H61A 108.4 . . ? C62A C61A H61B 108.4 . . ? C60A C61A H61B 108.4 . . ? H61A C61A H61B 107.5 . . ? C61A C62A C63A 114.4(9) . . ? C61A C62A H62A 108.7 . . ? C63A C62A H62A 108.7 . . ? C61A C62A H62B 108.7 . . ? C63A C62A H62B 108.7 . . ? H62A C62A H62B 107.6 . . ? C64A C63A C62A 114.6(10) . . ? C64A C63A H63A 108.6 . . ? C62A C63A H63A 108.6 . . ? C64A C63A H63B 108.6 . . ? C62A C63A H63B 108.6 . . ? H63A C63A H63B 107.6 . . ? C63A C64A H64A 109.5 . . ? C63A C64A H64B 109.5 . . ? H64A C64A H64B 109.5 . . ? C63A C64A H64C 109.5 . . ? H64A C64A H64C 109.5 . . ? H64B C64A H64C 109.5 . . ? O4A C65A C66A 109.0(7) . . ? O4A C65A H65A 109.9 . . ? C66A C65A H65A 109.9 . . ? O4A C65A H65B 109.9 . . ? C66A C65A H65B 109.9 . . ? H65A C65A H65B 108.3 . . ? C67A C66A C65A 113.1(8) . . ? C67A C66A H66A 109.0 . . ? C65A C66A H66A 109.0 . . ? C67A C66A H66B 109.0 . . ? C65A C66A H66B 109.0 . . ? H66A C66A H66B 107.8 . . ? C66A C67A C68A 114.9(8) . . ? C66A C67A H67A 108.5 . . ? C68A C67A H67A 108.5 . . ? C66A C67A H67B 108.5 . . ? C68A C67A H67B 108.5 . . ? H67A C67A H67B 107.5 . . ? C69A C68A C67A 112.9(8) . . ? C69A C68A H68A 109.0 . . ? C67A C68A H68A 109.0 . . ? C69A C68A H68B 109.0 . . ? C67A C68A H68B 109.0 . . ? H68A C68A H68B 107.8 . . ? C68A C69A C70A 113.7(8) . . ? C68A C69A H69A 108.8 . . ? C70A C69A H69A 108.8 . . ? C68A C69A H69B 108.8 . . ? C70A C69A H69B 108.8 . . ? H69A C69A H69B 107.7 . . ? C71A C70A C69A 112.7(8) . . ? C71A C70A H70A 109.1 . . ? C69A C70A H70A 109.1 . . ? C71A C70A H70B 109.1 . . ? C69A C70A H70B 109.1 . . ? H70A C70A H70B 107.8 . . ? C70A C71A C72A 113.3(8) . . ? C70A C71A H71A 108.9 . . ? C72A C71A H71A 108.9 . . ? C70A C71A H71B 108.9 . . ? C72A C71A H71B 108.9 . . ? H71A C71A H71B 107.7 . . ? C73A C72A C71A 112.8(8) . . ? C73A C72A H72A 109.0 . . ? C71A C72A H72A 109.0 . . ? C73A C72A H72B 109.0 . . ? C71A C72A H72B 109.0 . . ? H72A C72A H72B 107.8 . . ? C72A C73A C74A 113.3(8) . . ? C72A C73A H73A 108.9 . . ? C74A C73A H73A 108.9 . . ? C72A C73A H73B 108.9 . . ? C74A C73A H73B 108.9 . . ? H73A C73A H73B 107.7 . . ? C75A C74A C73A 113.4(8) . . ? C75A C74A H74A 108.9 . . ? C73A C74A H74A 108.9 . . ? C75A C74A H74B 108.9 . . ? C73A C74A H74B 108.9 . . ? H74A C74A H74B 107.7 . . ? C74A C75A C76A 113.0(9) . . ? C74A C75A H75A 109.0 . . ? C76A C75A H75A 109.0 . . ? C74A C75A H75B 109.0 . . ? C76A C75A H75B 109.0 . . ? H75A C75A H75B 107.8 . . ? C75A C76A H76A 109.5 . . ? C75A C76A H76B 109.5 . . ? H76A C76A H76B 109.5 . . ? C75A C76A H76C 109.5 . . ? H76A C76A H76C 109.5 . . ? H76B C76A H76C 109.5 . . ? C1B O1B C29B 111.7(6) . . ? C5B O2B C41B 111.9(6) . . ? C9B O3B C53B 114.8(6) . . ? C13B O4B C65B 112.8(6) . . ? C16B C1B O1B 118.9(7) . . ? C16B C1B C2B 123.2(8) . . ? O1B C1B C2B 117.8(7) . . ? C19B C2B C1B 116.3(8) . . ? C19B C2B C3B 122.9(7) . . ? C1B C2B C3B 120.1(7) . . ? C2B C3B C4B 109.2(7) . . ? C2B C3B H3BA 109.8 . . ? C4B C3B H3BA 109.8 . . ? C2B C3B H3BB 109.8 . . ? C4B C3B H3BB 109.8 . . ? H3BA C3B H3BB 108.3 . . ? C5B C4B C20B 117.9(8) . . ? C5B C4B C3B 121.5(7) . . ? C20B C4B C3B 120.6(7) . . ? O2B C5B C4B 119.7(7) . . ? O2B C5B C6B 119.5(7) . . ? C4B C5B C6B 120.8(7) . . ? C22B C6B C5B 119.4(8) . . ? C22B C6B C7B 119.0(8) . . ? C5B C6B C7B 121.4(7) . . ? C6B C7B C8B 109.2(7) . . ? C6B C7B H7BA 109.8 . . ? C8B C7B H7BA 109.8 . . ? C6B C7B H7BB 109.8 . . ? C8B C7B H7BB 109.8 . . ? H7BA C7B H7BB 108.3 . . ? C23B C8B C9B 117.6(8) . . ? C23B C8B C7B 122.8(8) . . ? C9B C8B C7B 119.3(7) . . ? O3B C9B C8B 119.8(8) . . ? O3B C9B C10B 118.6(7) . . ? C8B C9B C10B 121.5(7) . . ? C25B C10B C9B 118.3(8) . . ? C25B C10B C11B 123.6(8) . . ? C9B C10B C11B 117.6(7) . . ? C12B C11B C10B 108.3(7) . . ? C12B C11B H11C 110.0 . . ? C10B C11B H11C 110.0 . . ? C12B C11B H11D 110.0 . . ? C10B C11B H11D 110.0 . . ? H11C C11B H11D 108.4 . . ? C26B C12B C13B 117.7(8) . . ? C26B C12B C11B 121.4(8) . . ? C13B C12B C11B 120.7(7) . . ? C14B C13B O4B 119.7(7) . . ? C14B C13B C12B 121.5(7) . . ? O4B C13B C12B 118.6(7) . . ? C13B C14B C28B 118.7(8) . . ? C13B C14B C15B 122.0(7) . . ? C28B C14B C15B 119.0(8) . . ? C14B C15B C16B 108.6(6) . . ? C14B C15B H15C 110.0 . . ? C16B C15B H15C 110.0 . . ? C14B C15B H15D 110.0 . . ? C16B C15B H15D 110.0 . . ? H15C C15B H15D 108.3 . . ? C17B C16B C1B 117.2(8) . . ? C17B C16B C15B 121.4(8) . . ? C1B C16B C15B 120.2(7) . . ? C16B C17B C18B 121.3(8) . . ? C16B C17B H17B 119.3 . . ? C18B C17B H17B 119.3 . . ? C19B C18B C17B 120.2(8) . . ? C19B C18B H18B 119.9 . . ? C17B C18B H18B 119.9 . . ? C18B C19B C2B 121.2(8) . . ? C18B C19B H19B 119.4 . . ? C2B C19B H19B 119.4 . . ? C21B C20B C4B 122.0(8) . . ? C21B C20B H20B 119.0 . . ? C4B C20B H20B 119.0 . . ? C22B C21B C20B 119.0(7) . . ? C22B C21B H21B 120.5 . . ? C20B C21B H21B 120.5 . . ? C21B C22B C6B 120.9(8) . . ? C21B C22B H22B 119.5 . . ? C6B C22B H22B 119.5 . . ? C8B C23B C24B 120.7(8) . . ? C8B C23B H23B 119.6 . . ? C24B C23B H23B 119.6 . . ? C25B C24B C23B 120.3(8) . . ? C25B C24B H24B 119.8 . . ? C23B C24B H24B 119.8 . . ? C24B C25B C10B 121.3(9) . . ? C24B C25B H25B 119.3 . . ? C10B C25B H25B 119.3 . . ? C27B C26B C12B 121.8(8) . . ? C27B C26B H26B 119.1 . . ? C12B C26B H26B 119.1 . . ? C26B C27B C28B 119.5(7) . . ? C26B C27B H27B 120.2 . . ? C28B C27B H27B 120.2 . . ? C27B C28B C14B 120.6(8) . . ? C27B C28B H28B 119.7 . . ? C14B C28B H28B 119.7 . . ? O1B C29B C30B 114.6(7) . . ? O1B C29B H29C 108.6 . . ? C30B C29B H29C 108.6 . . ? O1B C29B H29D 108.6 . . ? C30B C29B H29D 108.6 . . ? H29C C29B H29D 107.6 . . ? C31B C30B C29B 108.6(7) . . ? C31B C30B H30C 110.0 . . ? C29B C30B H30C 110.0 . . ? C31B C30B H30D 110.0 . . ? C29B C30B H30D 110.0 . . ? H30C C30B H30D 108.4 . . ? C30B C31B C32B 114.2(8) . . ? C30B C31B H31C 108.7 . . ? C32B C31B H31C 108.7 . . ? C30B C31B H31D 108.7 . . ? C32B C31B H31D 108.7 . . ? H31C C31B H31D 107.6 . . ? C33B C32B C31B 110.4(8) . . ? C33B C32B H32C 109.6 . . ? C31B C32B H32C 109.6 . . ? C33B C32B H32D 109.6 . . ? C31B C32B H32D 109.6 . . ? H32C C32B H32D 108.1 . . ? C32B C33B C34B 113.8(8) . . ? C32B C33B H33C 108.8 . . ? C34B C33B H33C 108.8 . . ? C32B C33B H33D 108.8 . . ? C34B C33B H33D 108.8 . . ? H33C C33B H33D 107.7 . . ? C33B C34B C35B 111.2(8) . . ? C33B C34B H34C 109.4 . . ? C35B C34B H34C 109.4 . . ? C33B C34B H34D 109.4 . . ? C35B C34B H34D 109.4 . . ? H34C C34B H34D 108.0 . . ? C36B C35B C34B 113.1(8) . . ? C36B C35B H35C 109.0 . . ? C34B C35B H35C 109.0 . . ? C36B C35B H35D 109.0 . . ? C34B C35B H35D 109.0 . . ? H35C C35B H35D 107.8 . . ? C37B C36B C35B 112.5(8) . . ? C37B C36B H36C 109.1 . . ? C35B C36B H36C 109.1 . . ? C37B C36B H36D 109.1 . . ? C35B C36B H36D 109.1 . . ? H36C C36B H36D 107.8 . . ? C36B C37B C38B 113.8(8) . . ? C36B C37B H37C 108.8 . . ? C38B C37B H37C 108.8 . . ? C36B C37B H37D 108.8 . . ? C38B C37B H37D 108.8 . . ? H37C C37B H37D 107.7 . . ? C39B C38B C37B 113.1(8) . . ? C39B C38B H38C 109.0 . . ? C37B C38B H38C 109.0 . . ? C39B C38B H38D 109.0 . . ? C37B C38B H38D 109.0 . . ? H38C C38B H38D 107.8 . . ? C38B C39B C40B 112.1(9) . . ? C38B C39B H39C 109.2 . . ? C40B C39B H39C 109.2 . . ? C38B C39B H39D 109.2 . . ? C40B C39B H39D 109.2 . . ? H39C C39B H39D 107.9 . . ? C39B C40B H40D 109.5 . . ? C39B C40B H40E 109.5 . . ? H40D C40B H40E 109.5 . . ? C39B C40B H40F 109.5 . . ? H40D C40B H40F 109.5 . . ? H40E C40B H40F 109.5 . . ? O2B C41B C42B 108.2(7) . . ? O2B C41B H41C 110.1 . . ? C42B C41B H41C 110.1 . . ? O2B C41B H41D 110.1 . . ? C42B C41B H41D 110.1 . . ? H41C C41B H41D 108.4 . . ? C41B C42B C43B 114.5(7) . . ? C41B C42B H42C 108.6 . . ? C43B C42B H42C 108.6 . . ? C41B C42B H42D 108.6 . . ? C43B C42B H42D 108.6 . . ? H42C C42B H42D 107.6 . . ? C42B C43B C44B 114.4(7) . . ? C42B C43B H43C 108.7 . . ? C44B C43B H43C 108.7 . . ? C42B C43B H43D 108.7 . . ? C44B C43B H43D 108.7 . . ? H43C C43B H43D 107.6 . . ? C45B C44B C43B 113.0(8) . . ? C45B C44B H44C 109.0 . . ? C43B C44B H44C 109.0 . . ? C45B C44B H44D 109.0 . . ? C43B C44B H44D 109.0 . . ? H44C C44B H44D 107.8 . . ? C44B C45B C46B 114.9(8) . . ? C44B C45B H45C 108.5 . . ? C46B C45B H45C 108.5 . . ? C44B C45B H45D 108.5 . . ? C46B C45B H45D 108.5 . . ? H45C C45B H45D 107.5 . . ? C47B C46B C45B 112.8(8) . . ? C47B C46B H46C 109.0 . . ? C45B C46B H46C 109.0 . . ? C47B C46B H46D 109.0 . . ? C45B C46B H46D 109.0 . . ? H46C C46B H46D 107.8 . . ? C46B C47B C48B 114.8(8) . . ? C46B C47B H47C 108.6 . . ? C48B C47B H47C 108.6 . . ? C46B C47B H47D 108.6 . . ? C48B C47B H47D 108.6 . . ? H47C C47B H47D 107.5 . . ? C49B C48B C47B 111.7(8) . . ? C49B C48B H48C 109.3 . . ? C47B C48B H48C 109.3 . . ? C49B C48B H48D 109.3 . . ? C47B C48B H48D 109.3 . . ? H48C C48B H48D 107.9 . . ? C48B C49B C50B 115.3(8) . . ? C48B C49B H49C 108.4 . . ? C50B C49B H49C 108.4 . . ? C48B C49B H49D 108.4 . . ? C50B C49B H49D 108.4 . . ? H49C C49B H49D 107.5 . . ? C51B C50B C49B 112.7(8) . . ? C51B C50B H50C 109.0 . . ? C49B C50B H50C 109.0 . . ? C51B C50B H50D 109.0 . . ? C49B C50B H50D 109.0 . . ? H50C C50B H50D 107.8 . . ? C50B C51B C52B 114.7(9) . . ? C50B C51B H51C 108.6 . . ? C52B C51B H51C 108.6 . . ? C50B C51B H51D 108.6 . . ? C52B C51B H51D 108.6 . . ? H51C C51B H51D 107.6 . . ? C51B C52B H52D 109.5 . . ? C51B C52B H52E 109.5 . . ? H52D C52B H52E 109.5 . . ? C51B C52B H52F 109.5 . . ? H52D C52B H52F 109.5 . . ? H52E C52B H52F 109.5 . . ? O3B C53B C54B 110.2(7) . . ? O3B C53B H53C 109.6 . . ? C54B C53B H53C 109.6 . . ? O3B C53B H53D 109.6 . . ? C54B C53B H53D 109.6 . . ? H53C C53B H53D 108.1 . . ? C53B C54B C55B 114.1(7) . . ? C53B C54B H54C 108.7 . . ? C55B C54B H54C 108.7 . . ? C53B C54B H54D 108.7 . . ? C55B C54B H54D 108.7 . . ? H54C C54B H54D 107.6 . . ? C56B C55B C54B 113.3(7) . . ? C56B C55B H55C 108.9 . . ? C54B C55B H55C 108.9 . . ? C56B C55B H55D 108.9 . . ? C54B C55B H55D 108.9 . . ? H55C C55B H55D 107.7 . . ? C55B C56B C57B 116.3(8) . . ? C55B C56B H56C 108.2 . . ? C57B C56B H56C 108.2 . . ? C55B C56B H56D 108.2 . . ? C57B C56B H56D 108.2 . . ? H56C C56B H56D 107.4 . . ? C58B C57B C56B 112.7(8) . . ? C58B C57B H57C 109.0 . . ? C56B C57B H57C 109.0 . . ? C58B C57B H57D 109.0 . . ? C56B C57B H57D 109.0 . . ? H57C C57B H57D 107.8 . . ? C57B C58B C59B 115.3(8) . . ? C57B C58B H58C 108.5 . . ? C59B C58B H58C 108.5 . . ? C57B C58B H58D 108.5 . . ? C59B C58B H58D 108.5 . . ? H58C C58B H58D 107.5 . . ? C60B C59B C58B 114.5(8) . . ? C60B C59B H59C 108.6 . . ? C58B C59B H59C 108.6 . . ? C60B C59B H59D 108.6 . . ? C58B C59B H59D 108.6 . . ? H59C C59B H59D 107.6 . . ? C59B C60B C61B 115.0(8) . . ? C59B C60B H60C 108.5 . . ? C61B C60B H60C 108.5 . . ? C59B C60B H60D 108.5 . . ? C61B C60B H60D 108.5 . . ? H60C C60B H60D 107.5 . . ? C62B C61B C60B 114.7(8) . . ? C62B C61B H61C 108.6 . . ? C60B C61B H61C 108.6 . . ? C62B C61B H61D 108.6 . . ? C60B C61B H61D 108.6 . . ? H61C C61B H61D 107.6 . . ? C61B C62B C63B 114.1(8) . . ? C61B C62B H62C 108.7 . . ? C63B C62B H62C 108.7 . . ? C61B C62B H62D 108.7 . . ? C63B C62B H62D 108.7 . . ? H62C C62B H62D 107.6 . . ? C64B C63B C62B 114.9(9) . . ? C64B C63B H63C 108.5 . . ? C62B C63B H63C 108.5 . . ? C64B C63B H63D 108.5 . . ? C62B C63B H63D 108.5 . . ? H63C C63B H63D 107.5 . . ? C63B C64B H64D 109.5 . . ? C63B C64B H64E 109.5 . . ? H64D C64B H64E 109.5 . . ? C63B C64B H64F 109.5 . . ? H64D C64B H64F 109.5 . . ? H64E C64B H64F 109.5 . . ? O4B C65B C66B 109.5(7) . . ? O4B C65B H65C 109.8 . . ? C66B C65B H65C 109.8 . . ? O4B C65B H65D 109.8 . . ? C66B C65B H65D 109.8 . . ? H65C C65B H65D 108.2 . . ? C65B C66B C67B 112.4(8) . . ? C65B C66B H66C 109.1 . . ? C67B C66B H66C 109.1 . . ? C65B C66B H66D 109.1 . . ? C67B C66B H66D 109.1 . . ? H66C C66B H66D 107.9 . . ? C68B C67B C66B 113.1(7) . . ? C68B C67B H67C 109.0 . . ? C66B C67B H67C 109.0 . . ? C68B C67B H67D 109.0 . . ? C66B C67B H67D 109.0 . . ? H67C C67B H67D 107.8 . . ? C67B C68B C69B 112.8(7) . . ? C67B C68B H68C 109.0 . . ? C69B C68B H68C 109.0 . . ? C67B C68B H68D 109.0 . . ? C69B C68B H68D 109.0 . . ? H68C C68B H68D 107.8 . . ? C70B C69B C68B 113.4(8) . . ? C70B C69B H69C 108.9 . . ? C68B C69B H69C 108.9 . . ? C70B C69B H69D 108.9 . . ? C68B C69B H69D 108.9 . . ? H69C C69B H69D 107.7 . . ? C69B C70B C71B 113.3(8) . . ? C69B C70B H70C 108.9 . . ? C71B C70B H70C 108.9 . . ? C69B C70B H70D 108.9 . . ? C71B C70B H70D 108.9 . . ? H70C C70B H70D 107.7 . . ? C72B C71B C70B 112.5(8) . . ? C72B C71B H71C 109.1 . . ? C70B C71B H71C 109.1 . . ? C72B C71B H71D 109.1 . . ? C70B C71B H71D 109.1 . . ? H71C C71B H71D 107.8 . . ? C73B C72B C71B 113.6(8) . . ? C73B C72B H72C 108.8 . . ? C71B C72B H72C 108.8 . . ? C73B C72B H72D 108.8 . . ? C71B C72B H72D 108.8 . . ? H72C C72B H72D 107.7 . . ? C74B C73B C72B 112.7(8) . . ? C74B C73B H73C 109.1 . . ? C72B C73B H73C 109.1 . . ? C74B C73B H73D 109.1 . . ? C72B C73B H73D 109.1 . . ? H73C C73B H73D 107.8 . . ? C73B C74B C75B 114.6(8) . . ? C73B C74B H74C 108.6 . . ? C75B C74B H74C 108.6 . . ? C73B C74B H74D 108.6 . . ? C75B C74B H74D 108.6 . . ? H74C C74B H74D 107.6 . . ? C76B C75B C74B 113.3(9) . . ? C76B C75B H75C 108.9 . . ? C74B C75B H75C 108.9 . . ? C76B C75B H75D 108.9 . . ? C74B C75B H75D 108.9 . . ? H75C C75B H75D 107.7 . . ? C75B C76B H76D 109.5 . . ? C75B C76B H76E 109.5 . . ? H76D C76B H76E 109.5 . . ? C75B C76B H76F 109.5 . . ? H76D C76B H76F 109.5 . . ? H76E C76B H76F 109.5 . . ? C1C O1C C29C 114.7(6) . . ? C5C O2C C41C 112.9(6) . . ? C9C O3C C53C 116.1(6) . . ? C13C O4C C65C 113.2(6) . . ? O1C C1C C2C 118.1(7) . . ? O1C C1C C16C 120.0(8) . . ? C2C C1C C16C 121.7(8) . . ? C19C C2C C1C 118.6(8) . . ? C19C C2C C3C 121.3(8) . . ? C1C C2C C3C 119.7(7) . . ? C4C C3C C2C 108.7(6) . . ? C4C C3C H3CA 110.0 . . ? C2C C3C H3CA 110.0 . . ? C4C C3C H3CB 110.0 . . ? C2C C3C H3CB 110.0 . . ? H3CA C3C H3CB 108.3 . . ? C5C C4C C20C 118.5(8) . . ? C5C C4C C3C 121.2(7) . . ? C20C C4C C3C 120.1(8) . . ? C4C C5C O2C 119.2(7) . . ? C4C C5C C6C 121.9(7) . . ? O2C C5C C6C 118.7(7) . . ? C5C C6C C22C 117.9(8) . . ? C5C C6C C7C 122.0(7) . . ? C22C C6C C7C 119.9(8) . . ? C8C C7C C6C 108.9(7) . . ? C8C C7C H7CA 109.9 . . ? C6C C7C H7CA 109.9 . . ? C8C C7C H7CB 109.9 . . ? C6C C7C H7CB 109.9 . . ? H7CA C7C H7CB 108.3 . . ? C23C C8C C9C 118.4(8) . . ? C23C C8C C7C 121.2(8) . . ? C9C C8C C7C 119.4(7) . . ? O3C C9C C10C 118.7(7) . . ? O3C C9C C8C 120.2(7) . . ? C10C C9C C8C 120.8(8) . . ? C9C C10C C25C 119.0(8) . . ? C9C C10C C11C 120.4(8) . . ? C25C C10C C11C 120.4(8) . . ? C12C C11C C10C 108.9(7) . . ? C12C C11C H11E 109.9 . . ? C10C C11C H11E 109.9 . . ? C12C C11C H11F 109.9 . . ? C10C C11C H11F 109.9 . . ? H11E C11C H11F 108.3 . . ? C26C C12C C13C 119.6(8) . . ? C26C C12C C11C 119.4(8) . . ? C13C C12C C11C 120.8(7) . . ? O4C C13C C14C 119.4(7) . . ? O4C C13C C12C 120.0(7) . . ? C14C C13C C12C 120.6(7) . . ? C28C C14C C13C 117.9(8) . . ? C28C C14C C15C 120.4(7) . . ? C13C C14C C15C 121.6(7) . . ? C16C C15C C14C 109.6(7) . . ? C16C C15C H15E 109.8 . . ? C14C C15C H15E 109.8 . . ? C16C C15C H15F 109.8 . . ? C14C C15C H15F 109.8 . . ? H15E C15C H15F 108.2 . . ? C17C C16C C1C 118.1(8) . . ? C17C C16C C15C 122.1(8) . . ? C1C C16C C15C 119.3(7) . . ? C16C C17C C18C 121.5(8) . . ? C16C C17C H17C 119.2 . . ? C18C C17C H17C 119.2 . . ? C17C C18C C19C 119.4(8) . . ? C17C C18C H18C 120.3 . . ? C19C C18C H18C 120.3 . . ? C2C C19C C18C 120.4(8) . . ? C2C C19C H19C 119.8 . . ? C18C C19C H19C 119.8 . . ? C21C C20C C4C 120.5(8) . . ? C21C C20C H20C 119.8 . . ? C4C C20C H20C 119.8 . . ? C22C C21C C20C 120.1(7) . . ? C22C C21C H21C 120.0 . . ? C20C C21C H21C 120.0 . . ? C21C C22C C6C 121.1(8) . . ? C21C C22C H22C 119.5 . . ? C6C C22C H22C 119.5 . . ? C8C C23C C24C 120.7(8) . . ? C8C C23C H23C 119.6 . . ? C24C C23C H23C 119.6 . . ? C23C C24C C25C 120.0(8) . . ? C23C C24C H24C 120.0 . . ? C25C C24C H24C 120.0 . . ? C10C C25C C24C 120.7(9) . . ? C10C C25C H25C 119.6 . . ? C24C C25C H25C 119.6 . . ? C27C C26C C12C 120.5(8) . . ? C27C C26C H26C 119.8 . . ? C12C C26C H26C 119.8 . . ? C26C C27C C28C 119.0(8) . . ? C26C C27C H27C 120.5 . . ? C28C C27C H27C 120.5 . . ? C14C C28C C27C 122.3(8) . . ? C14C C28C H28C 118.8 . . ? C27C C28C H28C 118.8 . . ? O1C C29C C30C 110.9(7) . . ? O1C C29C H29E 109.5 . . ? C30C C29C H29E 109.5 . . ? O1C C29C H29F 109.5 . . ? C30C C29C H29F 109.5 . . ? H29E C29C H29F 108.0 . . ? C29C C30C C31C 111.6(7) . . ? C29C C30C H30E 109.3 . . ? C31C C30C H30E 109.3 . . ? C29C C30C H30F 109.3 . . ? C31C C30C H30F 109.3 . . ? H30E C30C H30F 108.0 . . ? C32C C31C C30C 111.9(7) . . ? C32C C31C H31E 109.2 . . ? C30C C31C H31E 109.2 . . ? C32C C31C H31F 109.2 . . ? C30C C31C H31F 109.2 . . ? H31E C31C H31F 107.9 . . ? C33C C32C C31C 114.1(8) . . ? C33C C32C H32E 108.7 . . ? C31C C32C H32E 108.7 . . ? C33C C32C H32F 108.7 . . ? C31C C32C H32F 108.7 . . ? H32E C32C H32F 107.6 . . ? C32C C33C C34C 112.3(8) . . ? C32C C33C H33E 109.1 . . ? C34C C33C H33E 109.1 . . ? C32C C33C H33F 109.1 . . ? C34C C33C H33F 109.1 . . ? H33E C33C H33F 107.9 . . ? C35C C34C C33C 114.5(8) . . ? C35C C34C H34E 108.6 . . ? C33C C34C H34E 108.6 . . ? C35C C34C H34F 108.6 . . ? C33C C34C H34F 108.6 . . ? H34E C34C H34F 107.6 . . ? C34C C35C C36C 112.2(8) . . ? C34C C35C H35E 109.2 . . ? C36C C35C H35E 109.2 . . ? C34C C35C H35F 109.2 . . ? C36C C35C H35F 109.2 . . ? H35E C35C H35F 107.9 . . ? C37C C36C C35C 113.2(8) . . ? C37C C36C H36E 108.9 . . ? C35C C36C H36E 108.9 . . ? C37C C36C H36F 108.9 . . ? C35C C36C H36F 108.9 . . ? H36E C36C H36F 107.8 . . ? C36C C37C C38C 112.5(8) . . ? C36C C37C H37E 109.1 . . ? C38C C37C H37E 109.1 . . ? C36C C37C H37F 109.1 . . ? C38C C37C H37F 109.1 . . ? H37E C37C H37F 107.8 . . ? C39C C38C C37C 112.8(9) . . ? C39C C38C H38E 109.0 . . ? C37C C38C H38E 109.0 . . ? C39C C38C H38F 109.0 . . ? C37C C38C H38F 109.0 . . ? H38E C38C H38F 107.8 . . ? C38C C39C C40C 112.5(9) . . ? C38C C39C H39E 109.1 . . ? C40C C39C H39E 109.1 . . ? C38C C39C H39F 109.1 . . ? C40C C39C H39F 109.1 . . ? H39E C39C H39F 107.8 . . ? C39C C40C H40G 109.5 . . ? C39C C40C H40H 109.5 . . ? H40G C40C H40H 109.5 . . ? C39C C40C H40I 109.5 . . ? H40G C40C H40I 109.5 . . ? H40H C40C H40I 109.5 . . ? O2C C41C C42C 108.0(7) . . ? O2C C41C H41E 110.1 . . ? C42C C41C H41E 110.1 . . ? O2C C41C H41F 110.1 . . ? C42C C41C H41F 110.1 . . ? H41E C41C H41F 108.4 . . ? C43C C42C C41C 113.1(7) . . ? C43C C42C H42E 109.0 . . ? C41C C42C H42E 109.0 . . ? C43C C42C H42F 109.0 . . ? C41C C42C H42F 109.0 . . ? H42E C42C H42F 107.8 . . ? C42C C43C C44C 112.9(8) . . ? C42C C43C H43E 109.0 . . ? C44C C43C H43E 109.0 . . ? C42C C43C H43F 109.0 . . ? C44C C43C H43F 109.0 . . ? H43E C43C H43F 107.8 . . ? C45C C44C C43C 115.5(8) . . ? C45C C44C H44E 108.4 . . ? C43C C44C H44E 108.4 . . ? C45C C44C H44F 108.4 . . ? C43C C44C H44F 108.4 . . ? H44E C44C H44F 107.5 . . ? C44C C45C C46C 111.7(7) . . ? C44C C45C H45E 109.3 . . ? C46C C45C H45E 109.3 . . ? C44C C45C H45F 109.3 . . ? C46C C45C H45F 109.3 . . ? H45E C45C H45F 107.9 . . ? C47C C46C C45C 115.0(8) . . ? C47C C46C H46E 108.5 . . ? C45C C46C H46E 108.5 . . ? C47C C46C H46F 108.5 . . ? C45C C46C H46F 108.5 . . ? H46E C46C H46F 107.5 . . ? C46C C47C C48C 112.9(8) . . ? C46C C47C H47E 109.0 . . ? C48C C47C H47E 109.0 . . ? C46C C47C H47F 109.0 . . ? C48C C47C H47F 109.0 . . ? H47E C47C H47F 107.8 . . ? C49C C48C C47C 114.0(8) . . ? C49C C48C H48E 108.7 . . ? C47C C48C H48E 108.7 . . ? C49C C48C H48F 108.7 . . ? C47C C48C H48F 108.7 . . ? H48E C48C H48F 107.6 . . ? C48C C49C C50C 112.4(8) . . ? C48C C49C H49E 109.1 . . ? C50C C49C H49E 109.1 . . ? C48C C49C H49F 109.1 . . ? C50C C49C H49F 109.1 . . ? H49E C49C H49F 107.8 . . ? C51C C50C C49C 113.4(8) . . ? C51C C50C H50E 108.9 . . ? C49C C50C H50E 108.9 . . ? C51C C50C H50F 108.9 . . ? C49C C50C H50F 108.9 . . ? H50E C50C H50F 107.7 . . ? C50C C51C C52C 113.5(9) . . ? C50C C51C H51E 108.9 . . ? C52C C51C H51E 108.9 . . ? C50C C51C H51F 108.9 . . ? C52C C51C H51F 108.9 . . ? H51E C51C H51F 107.7 . . ? C51C C52C H52G 109.5 . . ? C51C C52C H52H 109.5 . . ? H52G C52C H52H 109.5 . . ? C51C C52C H52I 109.5 . . ? H52G C52C H52I 109.5 . . ? H52H C52C H52I 109.5 . . ? O3C C53C C54C 111.0(7) . . ? O3C C53C H53E 109.4 . . ? C54C C53C H53E 109.4 . . ? O3C C53C H53F 109.4 . . ? C54C C53C H53F 109.4 . . ? H53E C53C H53F 108.0 . . ? C53C C54C C55C 113.8(7) . . ? C53C C54C H54E 108.8 . . ? C55C C54C H54E 108.8 . . ? C53C C54C H54F 108.8 . . ? C55C C54C H54F 108.8 . . ? H54E C54C H54F 107.7 . . ? C56C C55C C54C 116.9(7) . . ? C56C C55C H55E 108.1 . . ? C54C C55C H55E 108.1 . . ? C56C C55C H55F 108.1 . . ? C54C C55C H55F 108.1 . . ? H55E C55C H55F 107.3 . . ? C55C C56C C57C 111.9(7) . . ? C55C C56C H56E 109.2 . . ? C57C C56C H56E 109.2 . . ? C55C C56C H56F 109.2 . . ? C57C C56C H56F 109.2 . . ? H56E C56C H56F 107.9 . . ? C58C C57C C56C 114.9(7) . . ? C58C C57C H57E 108.6 . . ? C56C C57C H57E 108.6 . . ? C58C C57C H57F 108.6 . . ? C56C C57C H57F 108.6 . . ? H57E C57C H57F 107.5 . . ? C59C C58C C57C 112.6(7) . . ? C59C C58C H58E 109.1 . . ? C57C C58C H58E 109.1 . . ? C59C C58C H58F 109.1 . . ? C57C C58C H58F 109.1 . . ? H58E C58C H58F 107.8 . . ? C58C C59C C60C 114.4(7) . . ? C58C C59C H59E 108.7 . . ? C60C C59C H59E 108.7 . . ? C58C C59C H59F 108.7 . . ? C60C C59C H59F 108.7 . . ? H59E C59C H59F 107.6 . . ? C61C C60C C59C 113.6(8) . . ? C61C C60C H60E 108.8 . . ? C59C C60C H60E 108.8 . . ? C61C C60C H60F 108.8 . . ? C59C C60C H60F 108.8 . . ? H60E C60C H60F 107.7 . . ? C60C C61C C62C 114.9(8) . . ? C60C C61C H61E 108.6 . . ? C62C C61C H61E 108.6 . . ? C60C C61C H61F 108.6 . . ? C62C C61C H61F 108.6 . . ? H61E C61C H61F 107.5 . . ? C63C C62C C61C 115.1(8) . . ? C63C C62C H62E 108.5 . . ? C61C C62C H62E 108.5 . . ? C63C C62C H62F 108.5 . . ? C61C C62C H62F 108.5 . . ? H62E C62C H62F 107.5 . . ? C62C C63C C64C 115.5(9) . . ? C62C C63C H63E 108.4 . . ? C64C C63C H63E 108.4 . . ? C62C C63C H63F 108.4 . . ? C64C C63C H63F 108.4 . . ? H63E C63C H63F 107.5 . . ? C63C C64C H64G 109.5 . . ? C63C C64C H64H 109.5 . . ? H64G C64C H64H 109.5 . . ? C63C C64C H64I 109.5 . . ? H64G C64C H64I 109.5 . . ? H64H C64C H64I 109.5 . . ? O4C C65C C66C 108.1(7) . . ? O4C C65C H65E 110.1 . . ? C66C C65C H65E 110.1 . . ? O4C C65C H65F 110.1 . . ? C66C C65C H65F 110.1 . . ? H65E C65C H65F 108.4 . . ? C65C C66C C67C 115.7(7) . . ? C65C C66C H66E 108.4 . . ? C67C C66C H66E 108.4 . . ? C65C C66C H66F 108.4 . . ? C67C C66C H66F 108.4 . . ? H66E C66C H66F 107.4 . . ? C68C C67C C66C 113.8(8) . . ? C68C C67C H67E 108.8 . . ? C66C C67C H67E 108.8 . . ? C68C C67C H67F 108.8 . . ? C66C C67C H67F 108.8 . . ? H67E C67C H67F 107.7 . . ? C67C C68C C69C 114.5(8) . . ? C67C C68C H68E 108.6 . . ? C69C C68C H68E 108.6 . . ? C67C C68C H68F 108.6 . . ? C69C C68C H68F 108.6 . . ? H68E C68C H68F 107.6 . . ? C70C C69C C68C 113.7(8) . . ? C70C C69C H69E 108.8 . . ? C68C C69C H69E 108.8 . . ? C70C C69C H69F 108.8 . . ? C68C C69C H69F 108.8 . . ? H69E C69C H69F 107.7 . . ? C71C C70C C69C 114.1(8) . . ? C71C C70C H70E 108.7 . . ? C69C C70C H70E 108.7 . . ? C71C C70C H70F 108.7 . . ? C69C C70C H70F 108.7 . . ? H70E C70C H70F 107.6 . . ? C70C C71C C72C 115.0(8) . . ? C70C C71C H71E 108.5 . . ? C72C C71C H71E 108.5 . . ? C70C C71C H71F 108.5 . . ? C72C C71C H71F 108.5 . . ? H71E C71C H71F 107.5 . . ? C73C C72C C71C 114.3(8) . . ? C73C C72C H72E 108.7 . . ? C71C C72C H72E 108.7 . . ? C73C C72C H72F 108.7 . . ? C71C C72C H72F 108.7 . . ? H72E C72C H72F 107.6 . . ? C72C C73C C74C 115.9(8) . . ? C72C C73C H73E 108.3 . . ? C74C C73C H73E 108.3 . . ? C72C C73C H73F 108.3 . . ? C74C C73C H73F 108.3 . . ? H73E C73C H73F 107.4 . . ? C75C C74C C73C 115.5(9) . . ? C75C C74C H74E 108.4 . . ? C73C C74C H74E 108.4 . . ? C75C C74C H74F 108.4 . . ? C73C C74C H74F 108.4 . . ? H74E C74C H74F 107.5 . . ? C76C C75C C74C 115.7(10) . . ? C76C C75C H75G 108.3 . . ? C74C C75C H75G 108.3 . . ? C76C C75C H75H 108.3 . . ? C74C C75C H75H 108.3 . . ? H75G C75C H75H 107.4 . . ? C75C C76C H76J 109.5 . . ? C75C C76C H76K 109.5 . . ? H76J C76C H76K 109.5 . . ? C75C C76C H76L 109.5 . . ? H76J C76C H76L 109.5 . . ? H76K C76C H76L 109.5 . . ? C1D O1D C29D 115.2(6) . . ? C5D O2D C41D 113.9(6) . . ? C9D O3D C53D 116.5(7) . . ? C13D O4D C65D 113.9(7) . . ? O1D C1D C16D 118.7(7) . . ? O1D C1D C2D 119.8(8) . . ? C16D C1D C2D 121.0(8) . . ? C1D C2D C19D 116.5(8) . . ? C1D C2D C3D 119.5(8) . . ? C19D C2D C3D 123.5(8) . . ? C2D C3D C4D 111.4(7) . . ? C2D C3D H3DA 109.4 . . ? C4D C3D H3DA 109.4 . . ? C2D C3D H3DB 109.4 . . ? C4D C3D H3DB 109.4 . . ? H3DA C3D H3DB 108.0 . . ? C20D C4D C5D 118.5(8) . . ? C20D C4D C3D 120.5(8) . . ? C5D C4D C3D 121.0(7) . . ? O2D C5D C6D 119.1(7) . . ? O2D C5D C4D 119.9(7) . . ? C6D C5D C4D 120.9(7) . . ? C22D C6D C5D 117.6(8) . . ? C22D C6D C7D 120.3(8) . . ? C5D C6D C7D 121.9(7) . . ? C8D C7D C6D 108.7(7) . . ? C8D C7D H7DA 109.9 . . ? C6D C7D H7DA 109.9 . . ? C8D C7D H7DB 109.9 . . ? C6D C7D H7DB 109.9 . . ? H7DA C7D H7DB 108.3 . . ? C23D C8D C9D 120.3(9) . . ? C23D C8D C7D 121.5(9) . . ? C9D C8D C7D 117.9(8) . . ? O3D C9D C8D 117.7(8) . . ? O3D C9D C10D 122.6(8) . . ? C8D C9D C10D 119.5(8) . . ? C25D C10D C9D 119.0(9) . . ? C25D C10D C11D 119.7(9) . . ? C9D C10D C11D 120.5(8) . . ? C10D C11D C12D 109.6(7) . . ? C10D C11D H11G 109.8 . . ? C12D C11D H11G 109.8 . . ? C10D C11D H11H 109.8 . . ? C12D C11D H11H 109.8 . . ? H11G C11D H11H 108.2 . . ? C26D C12D C13D 116.6(8) . . ? C26D C12D C11D 120.7(8) . . ? C13D C12D C11D 122.5(7) . . ? C14D C13D O4D 119.0(7) . . ? C14D C13D C12D 122.8(7) . . ? O4D C13D C12D 118.1(7) . . ? C13D C14D C28D 117.8(8) . . ? C13D C14D C15D 122.8(7) . . ? C28D C14D C15D 119.1(7) . . ? C16D C15D C14D 108.9(6) . . ? C16D C15D H15G 109.9 . . ? C14D C15D H15G 109.9 . . ? C16D C15D H15H 109.9 . . ? C14D C15D H15H 109.9 . . ? H15G C15D H15H 108.3 . . ? C1D C16D C17D 120.3(8) . . ? C1D C16D C15D 117.9(7) . . ? C17D C16D C15D 121.3(8) . . ? C18D C17D C16D 119.0(8) . . ? C18D C17D H17D 120.5 . . ? C16D C17D H17D 120.5 . . ? C19D C18D C17D 119.7(8) . . ? C19D C18D H18D 120.1 . . ? C17D C18D H18D 120.1 . . ? C18D C19D C2D 123.0(8) . . ? C18D C19D H19D 118.5 . . ? C2D C19D H19D 118.5 . . ? C4D C20D C21D 121.7(8) . . ? C4D C20D H20D 119.2 . . ? C21D C20D H20D 119.2 . . ? C20D C21D C22D 119.1(8) . . ? C20D C21D H21D 120.4 . . ? C22D C21D H21D 120.4 . . ? C6D C22D C21D 122.1(8) . . ? C6D C22D H22D 118.9 . . ? C21D C22D H22D 118.9 . . ? C8D C23D C24D 120.9(9) . . ? C8D C23D H23D 119.5 . . ? C24D C23D H23D 119.5 . . ? C23D C24D C25D 118.6(8) . . ? C23D C24D H24D 120.7 . . ? C25D C24D H24D 120.7 . . ? C10D C25D C24D 121.1(9) . . ? C10D C25D H25D 119.4 . . ? C24D C25D H25D 119.4 . . ? C27D C26D C12D 121.7(8) . . ? C27D C26D H26D 119.2 . . ? C12D C26D H26D 119.2 . . ? C28D C27D C26D 120.2(7) . . ? C28D C27D H27D 119.9 . . ? C26D C27D H27D 119.9 . . ? C27D C28D C14D 120.9(8) . . ? C27D C28D H28D 119.5 . . ? C14D C28D H28D 119.5 . . ? O1D C29D C30D 110.6(7) . . ? O1D C29D H29G 109.5 . . ? C30D C29D H29G 109.5 . . ? O1D C29D H29H 109.5 . . ? C30D C29D H29H 109.5 . . ? H29G C29D H29H 108.1 . . ? C29D C30D C31D 110.7(7) . . ? C29D C30D H30G 109.5 . . ? C31D C30D H30G 109.5 . . ? C29D C30D H30H 109.5 . . ? C31D C30D H30H 109.5 . . ? H30G C30D H30H 108.1 . . ? C32D C31D C30D 113.9(7) . . ? C32D C31D H31G 108.8 . . ? C30D C31D H31G 108.8 . . ? C32D C31D H31H 108.8 . . ? C30D C31D H31H 108.8 . . ? H31G C31D H31H 107.7 . . ? C31D C32D C33D 112.9(7) . . ? C31D C32D H32G 109.0 . . ? C33D C32D H32G 109.0 . . ? C31D C32D H32H 109.0 . . ? C33D C32D H32H 109.0 . . ? H32G C32D H32H 107.8 . . ? C34D C33D C32D 113.5(7) . . ? C34D C33D H33G 108.9 . . ? C32D C33D H33G 108.9 . . ? C34D C33D H33H 108.9 . . ? C32D C33D H33H 108.9 . . ? H33G C33D H33H 107.7 . . ? C33D C34D C35D 113.7(7) . . ? C33D C34D H34G 108.8 . . ? C35D C34D H34G 108.8 . . ? C33D C34D H34H 108.8 . . ? C35D C34D H34H 108.8 . . ? H34G C34D H34H 107.7 . . ? C36D C35D C34D 113.9(7) . . ? C36D C35D H35G 108.8 . . ? C34D C35D H35G 108.8 . . ? C36D C35D H35H 108.8 . . ? C34D C35D H35H 108.8 . . ? H35G C35D H35H 107.7 . . ? C35D C36D C37D 115.1(7) . . ? C35D C36D H36G 108.5 . . ? C37D C36D H36G 108.5 . . ? C35D C36D H36H 108.5 . . ? C37D C36D H36H 108.5 . . ? H36G C36D H36H 107.5 . . ? C38D C37D C36D 114.0(8) . . ? C38D C37D H37G 108.8 . . ? C36D C37D H37G 108.8 . . ? C38D C37D H37H 108.8 . . ? C36D C37D H37H 108.8 . . ? H37G C37D H37H 107.7 . . ? C37D C38D C39D 114.6(8) . . ? C37D C38D H38G 108.6 . . ? C39D C38D H38G 108.6 . . ? C37D C38D H38H 108.6 . . ? C39D C38D H38H 108.6 . . ? H38G C38D H38H 107.6 . . ? C40D C39D C38D 112.7(8) . . ? C40D C39D H39G 109.0 . . ? C38D C39D H39G 109.0 . . ? C40D C39D H39H 109.0 . . ? C38D C39D H39H 109.0 . . ? H39G C39D H39H 107.8 . . ? C39D C40D H40J 109.5 . . ? C39D C40D H40K 109.5 . . ? H40J C40D H40K 109.5 . . ? C39D C40D H40L 109.5 . . ? H40J C40D H40L 109.5 . . ? H40K C40D H40L 109.5 . . ? O2D C41D C42D 109.4(7) . . ? O2D C41D H41G 109.8 . . ? C42D C41D H41G 109.8 . . ? O2D C41D H41H 109.8 . . ? C42D C41D H41H 109.8 . . ? H41G C41D H41H 108.2 . . ? C41D C42D C43D 115.6(7) . . ? C41D C42D H42G 108.4 . . ? C43D C42D H42G 108.4 . . ? C41D C42D H42H 108.4 . . ? C43D C42D H42H 108.4 . . ? H42G C42D H42H 107.4 . . ? C42D C43D C44D 111.1(7) . . ? C42D C43D H43G 109.4 . . ? C44D C43D H43G 109.4 . . ? C42D C43D H43H 109.4 . . ? C44D C43D H43H 109.4 . . ? H43G C43D H43H 108.0 . . ? C45D C44D C43D 115.1(7) . . ? C45D C44D H44G 108.5 . . ? C43D C44D H44G 108.5 . . ? C45D C44D H44H 108.5 . . ? C43D C44D H44H 108.5 . . ? H44G C44D H44H 107.5 . . ? C46D C45D C44D 112.6(7) . . ? C46D C45D H45G 109.1 . . ? C44D C45D H45G 109.1 . . ? C46D C45D H45H 109.1 . . ? C44D C45D H45H 109.1 . . ? H45G C45D H45H 107.8 . . ? C45D C46D C47D 114.3(7) . . ? C45D C46D H46G 108.7 . . ? C47D C46D H46G 108.7 . . ? C45D C46D H46H 108.7 . . ? C47D C46D H46H 108.7 . . ? H46G C46D H46H 107.6 . . ? C46D C47D C48D 113.3(7) . . ? C46D C47D H47G 108.9 . . ? C48D C47D H47G 108.9 . . ? C46D C47D H47H 108.9 . . ? C48D C47D H47H 108.9 . . ? H47G C47D H47H 107.7 . . ? C49D C48D C47D 113.6(7) . . ? C49D C48D H48G 108.9 . . ? C47D C48D H48G 108.9 . . ? C49D C48D H48H 108.9 . . ? C47D C48D H48H 108.9 . . ? H48G C48D H48H 107.7 . . ? C50D C49D C48D 114.1(8) . . ? C50D C49D H49G 108.7 . . ? C48D C49D H49G 108.7 . . ? C50D C49D H49H 108.7 . . ? C48D C49D H49H 108.7 . . ? H49G C49D H49H 107.6 . . ? C51D C50D C49D 113.6(8) . . ? C51D C50D H50G 108.9 . . ? C49D C50D H50G 108.8 . . ? C51D C50D H50H 108.8 . . ? C49D C50D H50H 108.9 . . ? H50G C50D H50H 107.7 . . ? C50D C51D C52D 113.2(9) . . ? C50D C51D H51G 108.9 . . ? C52D C51D H51G 108.9 . . ? C50D C51D H51H 108.9 . . ? C52D C51D H51H 108.9 . . ? H51G C51D H51H 107.7 . . ? C51D C52D H52J 109.5 . . ? C51D C52D H52K 109.5 . . ? H52J C52D H52K 109.5 . . ? C51D C52D H52L 109.5 . . ? H52J C52D H52L 109.5 . . ? H52K C52D H52L 109.5 . . ? O3D C53D C54D 115.0(9) . . ? O3D C53D H53G 108.5 . . ? C54D C53D H53G 108.5 . . ? O3D C53D H53H 108.5 . . ? C54D C53D H53H 108.5 . . ? H53G C53D H53H 107.5 . . ? C53D C54D C55D 111.7(11) . . ? C53D C54D H54G 109.3 . . ? C55D C54D H54G 109.3 . . ? C53D C54D H54H 109.3 . . ? C55D C54D H54H 109.3 . . ? H54G C54D H54H 107.9 . . ? C54D C55D C56D 119.7(11) . . ? C54D C55D H55G 107.4 . . ? C56D C55D H55G 107.4 . . ? C54D C55D H55H 107.4 . . ? C56D C55D H55H 107.4 . . ? H55G C55D H55H 106.9 . . ? C57D C56D C55D 114.1(10) . . ? C57D C56D H56G 108.7 . . ? C55D C56D H56G 108.7 . . ? C57D C56D H56H 108.7 . . ? C55D C56D H56H 108.7 . . ? H56G C56D H56H 107.6 . . ? C56D C57D C58D 119.7(11) . . ? C56D C57D H57G 107.4 . . ? C58D C57D H57G 107.4 . . ? C56D C57D H57H 107.4 . . ? C58D C57D H57H 107.4 . . ? H57G C57D H57H 106.9 . . ? C59D C58D C57D 116.6(11) . . ? C59D C58D H58G 108.2 . . ? C57D C58D H58G 108.2 . . ? C59D C58D H58H 108.2 . . ? C57D C58D H58H 108.2 . . ? H58G C58D H58H 107.3 . . ? C58D C59D C60D 119.1(11) . . ? C58D C59D H59G 107.6 . . ? C60D C59D H59G 107.6 . . ? C58D C59D H59H 107.6 . . ? C60D C59D H59H 107.6 . . ? H59G C59D H59H 107.0 . . ? C59D C60D C61D 115.2(11) . . ? C59D C60D H60G 108.5 . . ? C61D C60D H60G 108.5 . . ? C59D C60D H60H 108.5 . . ? C61D C60D H60H 108.5 . . ? H60G C60D H60H 107.5 . . ? C62D C61D C60D 117.3(11) . . ? C62D C61D H61G 108.0 . . ? C60D C61D H61G 108.0 . . ? C62D C61D H61H 108.0 . . ? C60D C61D H61H 108.0 . . ? H61G C61D H61H 107.2 . . ? C63D C62D C61D 116.6(12) . . ? C63D C62D H62G 108.1 . . ? C61D C62D H62G 108.1 . . ? C63D C62D H62H 108.1 . . ? C61D C62D H62H 108.1 . . ? H62G C62D H62H 107.3 . . ? C64D C63D C62D 119.7(13) . . ? C64D C63D H63G 107.4 . . ? C62D C63D H63G 107.4 . . ? C64D C63D H63H 107.4 . . ? C62D C63D H63H 107.4 . . ? H63G C63D H63H 106.9 . . ? C63D C64D H64J 109.5 . . ? C63D C64D H64K 109.5 . . ? H64J C64D H64K 109.5 . . ? C63D C64D H64L 109.5 . . ? H64J C64D H64L 109.5 . . ? H64K C64D H64L 109.5 . . ? O4D C65D C66D 109.0(8) . . ? O4D C65D H65G 109.9 . . ? C66D C65D H65G 109.9 . . ? O4D C65D H65H 109.9 . . ? C66D C65D H65H 109.9 . . ? H65G C65D H65H 108.3 . . ? C67D C66D C65D 113.2(10) . . ? C67D C66D H66G 108.9 . . ? C65D C66D H66G 108.9 . . ? C67D C66D H66H 108.9 . . ? C65D C66D H66H 108.9 . . ? H66G C66D H66H 107.8 . . ? C66D C67D C68D 110.0(10) . . ? C66D C67D H67G 109.7 . . ? C68D C67D H67G 109.7 . . ? C66D C67D H67H 109.7 . . ? C68D C67D H67H 109.7 . . ? H67G C67D H67H 108.2 . . ? C67D C68D C69D 113.2(9) . . ? C67D C68D H68G 108.9 . . ? C69D C68D H68G 108.9 . . ? C67D C68D H68H 108.9 . . ? C69D C68D H68H 108.9 . . ? H68G C68D H68H 107.8 . . ? C70D C69D C68D 111.8(9) . . ? C70D C69D H69G 109.2 . . ? C68D C69D H69G 109.2 . . ? C70D C69D H69H 109.2 . . ? C68D C69D H69H 109.2 . . ? H69G C69D H69H 107.9 . . ? C69D C70D C71D 113.3(8) . . ? C69D C70D H70G 108.9 . . ? C71D C70D H70G 108.9 . . ? C69D C70D H70H 108.9 . . ? C71D C70D H70H 108.9 . . ? H70G C70D H70H 107.7 . . ? C72D C71D C70D 113.0(8) . . ? C72D C71D H71G 109.0 . . ? C70D C71D H71G 109.0 . . ? C72D C71D H71H 109.0 . . ? C70D C71D H71H 109.0 . . ? H71G C71D H71H 107.8 . . ? C73D C72D C71D 114.3(8) . . ? C73D C72D H72G 108.7 . . ? C71D C72D H72G 108.7 . . ? C73D C72D H72H 108.7 . . ? C71D C72D H72H 108.7 . . ? H72G C72D H72H 107.6 . . ? C74D C73D C72D 114.4(8) . . ? C74D C73D H73G 108.7 . . ? C72D C73D H73G 108.7 . . ? C74D C73D H73H 108.7 . . ? C72D C73D H73H 108.7 . . ? H73G C73D H73H 107.6 . . ? C73D C74D C75D 113.6(9) . . ? C73D C74D H74G 108.8 . . ? C75D C74D H74G 108.8 . . ? C73D C74D H74H 108.8 . . ? C75D C74D H74H 108.8 . . ? H74G C74D H74H 107.7 . . ? C76D C75D C74D 113.3(10) . . ? C76D C75D H75E 108.9 . . ? C74D C75D H75E 108.9 . . ? C76D C75D H75F 108.9 . . ? C74D C75D H75F 108.9 . . ? H75E C75D H75F 107.7 . . ? C75D C76D H76G 109.5 . . ? C75D C76D H76H 109.5 . . ? H76G C76D H76H 109.5 . . ? C75D C76D H76I 109.5 . . ? H76G C76D H76I 109.5 . . ? H76H C76D H76I 109.5 . . ? 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 C29A O1A C1A C16A 112.1(8) . . . . ? C29A O1A C1A C2A -73.4(9) . . . . ? C16A C1A C2A C19A -8.1(11) . . . . ? O1A C1A C2A C19A 177.5(6) . . . . ? C16A C1A C2A C3A 161.6(7) . . . . ? O1A C1A C2A C3A -12.7(11) . . . . ? C1A C2A C3A C4A -59.3(9) . . . . ? C19A C2A C3A C4A 110.2(8) . . . . ? C2A C3A C4A C20A -53.5(10) . . . . ? C2A C3A C4A C5A 119.5(8) . . . . ? C20A C4A C5A O2A 175.9(7) . . . . ? C3A C4A C5A O2A 2.9(12) . . . . ? C20A C4A C5A C6A -0.8(12) . . . . ? C3A C4A C5A C6A -173.8(8) . . . . ? C41A O2A C5A C4A 96.6(9) . . . . ? C41A O2A C5A C6A -86.5(9) . . . . ? C4A C5A C6A C22A 0.0(12) . . . . ? O2A C5A C6A C22A -176.7(7) . . . . ? C4A C5A C6A C7A 174.6(8) . . . . ? O2A C5A C6A C7A -2.1(11) . . . . ? C22A C6A C7A C8A 43.7(10) . . . . ? C5A C6A C7A C8A -130.8(8) . . . . ? C6A C7A C8A C9A 64.5(9) . . . . ? C6A C7A C8A C23A -106.9(8) . . . . ? C53A O3A C9A C8A 56.0(11) . . . . ? C53A O3A C9A C10A -127.5(8) . . . . ? C23A C8A C9A O3A -176.7(7) . . . . ? C7A C8A C9A O3A 11.7(11) . . . . ? C23A C8A C9A C10A 6.9(12) . . . . ? C7A C8A C9A C10A -164.7(7) . . . . ? O3A C9A C10A C25A 178.3(7) . . . . ? C8A C9A C10A C25A -5.2(12) . . . . ? O3A C9A C10A C11A -7.0(11) . . . . ? C8A C9A C10A C11A 169.6(7) . . . . ? C25A C10A C11A C12A 110.3(9) . . . . ? C9A C10A C11A C12A -64.2(9) . . . . ? C10A C11A C12A C26A -56.6(10) . . . . ? C10A C11A C12A C13A 116.7(9) . . . . ? C26A C12A C13A O4A -178.6(7) . . . . ? C11A C12A C13A O4A 8.1(12) . . . . ? C26A C12A C13A C14A 3.9(12) . . . . ? C11A C12A C13A C14A -169.4(8) . . . . ? C65A O4A C13A C12A 80.7(10) . . . . ? C65A O4A C13A C14A -101.7(8) . . . . ? C12A C13A C14A C28A -2.5(12) . . . . ? O4A C13A C14A C28A 179.9(7) . . . . ? C12A C13A C14A C15A 176.6(8) . . . . ? O4A C13A C14A C15A -0.9(11) . . . . ? C28A C14A C15A C16A 47.1(10) . . . . ? C13A C14A C15A C16A -132.0(8) . . . . ? C2A C1A C16A C17A 7.9(11) . . . . ? O1A C1A C16A C17A -177.7(6) . . . . ? C2A C1A C16A C15A -165.7(7) . . . . ? O1A C1A C16A C15A 8.8(10) . . . . ? C14A C15A C16A C1A 69.9(9) . . . . ? C14A C15A C16A C17A -103.3(9) . . . . ? C1A C16A C17A C18A -1.7(12) . . . . ? C15A C16A C17A C18A 171.5(8) . . . . ? C16A C17A C18A C19A -4.0(13) . . . . ? C17A C18A C19A C2A 3.8(12) . . . . ? C1A C2A C19A C18A 2.1(12) . . . . ? C3A C2A C19A C18A -167.7(7) . . . . ? C5A C4A C20A C21A 1.3(12) . . . . ? C3A C4A C20A C21A 174.6(8) . . . . ? C4A C20A C21A C22A -1.0(12) . . . . ? C20A C21A C22A C6A 0.2(13) . . . . ? C5A C6A C22A C21A 0.3(12) . . . . ? C7A C6A C22A C21A -174.4(8) . . . . ? C9A C8A C23A C24A -3.4(12) . . . . ? C7A C8A C23A C24A 168.2(8) . . . . ? C8A C23A C24A C25A -1.8(13) . . . . ? C23A C24A C25A C10A 3.7(14) . . . . ? C9A C10A C25A C24A -0.2(13) . . . . ? C11A C10A C25A C24A -174.7(8) . . . . ? C13A C12A C26A C27A -1.8(13) . . . . ? C11A C12A C26A C27A 171.8(8) . . . . ? C12A C26A C27A C28A -1.8(13) . . . . ? C26A C27A C28A C14A 3.3(13) . . . . ? C13A C14A C28A C27A -1.2(12) . . . . ? C15A C14A C28A C27A 179.7(7) . . . . ? C1A O1A C29A C30A -69.1(10) . . . . ? O1A C29A C30A C31A 171.9(7) . . . . ? C29A C30A C31A C32A -179.1(8) . . . . ? C30A C31A C32A C33A 169.1(8) . . . . ? C31A C32A C33A C34A -179.4(8) . . . . ? C32A C33A C34A C35A 178.0(8) . . . . ? C33A C34A C35A C36A -177.8(8) . . . . ? C34A C35A C36A C37A 179.5(8) . . . . ? C35A C36A C37A C38A -177.6(8) . . . . ? C36A C37A C38A C39A -178.6(8) . . . . ? C37A C38A C39A C40A -178.2(9) . . . . ? C5A O2A C41A C42A 177.1(7) . . . . ? O2A C41A C42A C43A 62.7(11) . . . . ? C41A C42A C43A C44A 170.7(9) . . . . ? C42A C43A C44A C45A -177.4(9) . . . . ? C43A C44A C45A C46A 174.1(9) . . . . ? C44A C45A C46A C47A -177.4(9) . . . . ? C45A C46A C47A C48A 175.3(9) . . . . ? C46A C47A C48A C49A -175.2(9) . . . . ? C47A C48A C49A C50A 173.9(9) . . . . ? C48A C49A C50A C51A -170.2(9) . . . . ? C49A C50A C51A C52A -67.6(13) . . . . ? C9A O3A C53A C54A 136.2(8) . . . . ? O3A C53A C54A C55A 167.6(8) . . . . ? C53A C54A C55A C56A -163.9(8) . . . . ? C54A C55A C56A C57A 169.1(8) . . . . ? C55A C56A C57A C58A -173.2(8) . . . . ? C56A C57A C58A C59A 173.6(8) . . . . ? C57A C58A C59A C60A -178.2(8) . . . . ? C58A C59A C60A C61A 179.0(8) . . . . ? C59A C60A C61A C62A -179.4(8) . . . . ? C60A C61A C62A C63A 178.8(8) . . . . ? C61A C62A C63A C64A 180.0(9) . . . . ? C13A O4A C65A C66A 175.6(7) . . . . ? O4A C65A C66A C67A -71.4(10) . . . . ? C65A C66A C67A C68A 174.1(8) . . . . ? C66A C67A C68A C69A 175.7(8) . . . . ? C67A C68A C69A C70A 172.0(8) . . . . ? C68A C69A C70A C71A 179.1(8) . . . . ? C69A C70A C71A C72A 175.4(8) . . . . ? C70A C71A C72A C73A 178.9(8) . . . . ? C71A C72A C73A C74A 177.3(8) . . . . ? C72A C73A C74A C75A 179.8(8) . . . . ? C73A C74A C75A C76A 178.0(9) . . . . ? C29B O1B C1B C16B 74.3(9) . . . . ? C29B O1B C1B C2B -108.5(8) . . . . ? C16B C1B C2B C19B -7.8(11) . . . . ? O1B C1B C2B C19B 175.0(7) . . . . ? C16B C1B C2B C3B 162.2(7) . . . . ? O1B C1B C2B C3B -14.9(10) . . . . ? C19B C2B C3B C4B 96.0(9) . . . . ? C1B C2B C3B C4B -73.4(9) . . . . ? C2B C3B C4B C5B 133.7(8) . . . . ? C2B C3B C4B C20B -45.2(10) . . . . ? C41B O2B C5B C4B 97.7(9) . . . . ? C41B O2B C5B C6B -83.3(9) . . . . ? C20B C4B C5B O2B -179.6(7) . . . . ? C3B C4B C5B O2B 1.5(11) . . . . ? C20B C4B C5B C6B 1.4(11) . . . . ? C3B C4B C5B C6B -177.4(7) . . . . ? O2B C5B C6B C22B 177.9(7) . . . . ? C4B C5B C6B C22B -3.1(12) . . . . ? O2B C5B C6B C7B -6.9(11) . . . . ? C4B C5B C6B C7B 172.1(7) . . . . ? C22B C6B C7B C8B 59.5(9) . . . . ? C5B C6B C7B C8B -115.7(8) . . . . ? C6B C7B C8B C23B -111.7(9) . . . . ? C6B C7B C8B C9B 61.4(9) . . . . ? C53B O3B C9B C8B 85.3(9) . . . . ? C53B O3B C9B C10B -98.1(9) . . . . ? C23B C8B C9B O3B -178.2(7) . . . . ? C7B C8B C9B O3B 8.3(12) . . . . ? C23B C8B C9B C10B 5.4(12) . . . . ? C7B C8B C9B C10B -168.1(7) . . . . ? O3B C9B C10B C25B 177.8(7) . . . . ? C8B C9B C10B C25B -5.7(12) . . . . ? O3B C9B C10B C11B -10.0(11) . . . . ? C8B C9B C10B C11B 166.5(8) . . . . ? C25B C10B C11B C12B 104.1(9) . . . . ? C9B C10B C11B C12B -67.7(9) . . . . ? C10B C11B C12B C26B -39.5(10) . . . . ? C10B C11B C12B C13B 136.1(8) . . . . ? C65B O4B C13B C14B -92.5(9) . . . . ? C65B O4B C13B C12B 92.5(9) . . . . ? C26B C12B C13B C14B 3.1(12) . . . . ? C11B C12B C13B C14B -172.7(7) . . . . ? C26B C12B C13B O4B 178.0(7) . . . . ? C11B C12B C13B O4B 2.2(11) . . . . ? O4B C13B C14B C28B -177.0(7) . . . . ? C12B C13B C14B C28B -2.1(12) . . . . ? O4B C13B C14B C15B -3.0(12) . . . . ? C12B C13B C14B C15B 171.9(7) . . . . ? C13B C14B C15B C16B -122.1(8) . . . . ? C28B C14B C15B C16B 51.9(10) . . . . ? O1B C1B C16B C17B -175.2(7) . . . . ? C2B C1B C16B C17B 7.7(12) . . . . ? O1B C1B C16B C15B 17.2(11) . . . . ? C2B C1B C16B C15B -159.9(7) . . . . ? C14B C15B C16B C17B -103.1(8) . . . . ? C14B C15B C16B C1B 64.0(9) . . . . ? C1B C16B C17B C18B -1.5(12) . . . . ? C15B C16B C17B C18B 165.9(7) . . . . ? C16B C17B C18B C19B -4.3(12) . . . . ? C17B C18B C19B C2B 4.1(13) . . . . ? C1B C2B C19B C18B 1.7(12) . . . . ? C3B C2B C19B C18B -168.1(8) . . . . ? C5B C4B C20B C21B 0.3(12) . . . . ? C3B C4B C20B C21B 179.2(8) . . . . ? C4B C20B C21B C22B -0.3(13) . . . . ? C20B C21B C22B C6B -1.4(13) . . . . ? C5B C6B C22B C21B 3.1(12) . . . . ? C7B C6B C22B C21B -172.2(8) . . . . ? C9B C8B C23B C24B -0.9(12) . . . . ? C7B C8B C23B C24B 172.3(8) . . . . ? C8B C23B C24B C25B -3.2(13) . . . . ? C23B C24B C25B C10B 2.8(13) . . . . ? C9B C10B C25B C24B 1.5(12) . . . . ? C11B C10B C25B C24B -170.2(8) . . . . ? C13B C12B C26B C27B -1.6(12) . . . . ? C11B C12B C26B C27B 174.2(7) . . . . ? C12B C26B C27B C28B -0.8(12) . . . . ? C26B C27B C28B C14B 1.8(12) . . . . ? C13B C14B C28B C27B -0.4(12) . . . . ? C15B C14B C28B C27B -174.5(7) . . . . ? C1B O1B C29B C30B 73.2(9) . . . . ? O1B C29B C30B C31B -174.9(7) . . . . ? C29B C30B C31B C32B -176.3(8) . . . . ? C30B C31B C32B C33B -179.0(8) . . . . ? C31B C32B C33B C34B -176.9(8) . . . . ? C32B C33B C34B C35B 178.9(9) . . . . ? C33B C34B C35B C36B -179.1(9) . . . . ? C34B C35B C36B C37B 177.1(8) . . . . ? C35B C36B C37B C38B -177.5(9) . . . . ? C36B C37B C38B C39B 176.8(9) . . . . ? C37B C38B C39B C40B -178.8(9) . . . . ? C5B O2B C41B C42B 176.8(7) . . . . ? O2B C41B C42B C43B 66.3(10) . . . . ? C41B C42B C43B C44B 171.7(8) . . . . ? C42B C43B C44B C45B -176.1(8) . . . . ? C43B C44B C45B C46B 177.2(8) . . . . ? C44B C45B C46B C47B -179.2(8) . . . . ? C45B C46B C47B C48B 177.8(8) . . . . ? C46B C47B C48B C49B 179.2(8) . . . . ? C47B C48B C49B C50B 179.9(8) . . . . ? C48B C49B C50B C51B -179.6(8) . . . . ? C49B C50B C51B C52B -177.6(9) . . . . ? C9B O3B C53B C54B 168.6(7) . . . . ? O3B C53B C54B C55B 172.3(7) . . . . ? C53B C54B C55B C56B 176.9(7) . . . . ? C54B C55B C56B C57B 174.2(8) . . . . ? C55B C56B C57B C58B 179.3(8) . . . . ? C56B C57B C58B C59B 177.0(8) . . . . ? C57B C58B C59B C60B -180.0(8) . . . . ? C58B C59B C60B C61B 178.8(8) . . . . ? C59B C60B C61B C62B 179.1(8) . . . . ? C60B C61B C62B C63B 179.3(8) . . . . ? C61B C62B C63B C64B -179.1(9) . . . . ? C13B O4B C65B C66B -175.7(7) . . . . ? O4B C65B C66B C67B -56.0(11) . . . . ? C65B C66B C67B C68B -170.1(8) . . . . ? C66B C67B C68B C69B -177.0(8) . . . . ? C67B C68B C69B C70B -174.5(8) . . . . ? C68B C69B C70B C71B -179.5(8) . . . . ? C69B C70B C71B C72B -177.1(8) . . . . ? C70B C71B C72B C73B 180.0(8) . . . . ? C71B C72B C73B C74B -177.0(8) . . . . ? C72B C73B C74B C75B 175.8(8) . . . . ? C73B C74B C75B C76B 71.0(12) . . . . ? C29C O1C C1C C2C -112.3(8) . . . . ? C29C O1C C1C C16C 72.0(9) . . . . ? O1C C1C C2C C19C 179.3(7) . . . . ? C16C C1C C2C C19C -5.1(12) . . . . ? O1C C1C C2C C3C -8.4(11) . . . . ? C16C C1C C2C C3C 167.2(7) . . . . ? C19C C2C C3C C4C 110.1(8) . . . . ? C1C C2C C3C C4C -61.9(10) . . . . ? C2C C3C C4C C5C 125.5(8) . . . . ? C2C C3C C4C C20C -49.3(10) . . . . ? C20C C4C C5C O2C 178.8(7) . . . . ? C3C C4C C5C O2C 3.9(12) . . . . ? C20C C4C C5C C6C 2.8(12) . . . . ? C3C C4C C5C C6C -172.1(7) . . . . ? C41C O2C C5C C4C 93.9(9) . . . . ? C41C O2C C5C C6C -89.9(9) . . . . ? C4C C5C C6C C22C -2.6(12) . . . . ? O2C C5C C6C C22C -178.6(7) . . . . ? C4C C5C C6C C7C 171.8(7) . . . . ? O2C C5C C6C C7C -4.2(11) . . . . ? C5C C6C C7C C8C -129.8(8) . . . . ? C22C C6C C7C C8C 44.6(10) . . . . ? C6C C7C C8C C23C -105.8(9) . . . . ? C6C C7C C8C C9C 62.9(10) . . . . ? C53C O3C C9C C10C -117.5(8) . . . . ? C53C O3C C9C C8C 67.8(10) . . . . ? C23C C8C C9C O3C -179.7(7) . . . . ? C7C C8C C9C O3C 11.3(12) . . . . ? C23C C8C C9C C10C 5.8(13) . . . . ? C7C C8C C9C C10C -163.2(8) . . . . ? O3C C9C C10C C25C -179.2(8) . . . . ? C8C C9C C10C C25C -4.6(13) . . . . ? O3C C9C C10C C11C -4.7(12) . . . . ? C8C C9C C10C C11C 169.9(8) . . . . ? C9C C10C C11C C12C -66.3(10) . . . . ? C25C C10C C11C C12C 108.1(9) . . . . ? C10C C11C C12C C26C -56.1(10) . . . . ? C10C C11C C12C C13C 118.2(8) . . . . ? C65C O4C C13C C14C -95.6(9) . . . . ? C65C O4C C13C C12C 85.3(9) . . . . ? C26C C12C C13C O4C -178.5(7) . . . . ? C11C C12C C13C O4C 7.2(12) . . . . ? C26C C12C C13C C14C 2.4(12) . . . . ? C11C C12C C13C C14C -171.9(7) . . . . ? O4C C13C C14C C28C 179.7(7) . . . . ? C12C C13C C14C C28C -1.2(12) . . . . ? O4C C13C C14C C15C -2.3(11) . . . . ? C12C C13C C14C C15C 176.8(7) . . . . ? C28C C14C C15C C16C 50.7(10) . . . . ? C13C C14C C15C C16C -127.2(8) . . . . ? O1C C1C C16C C17C -178.6(7) . . . . ? C2C C1C C16C C17C 5.9(12) . . . . ? O1C C1C C16C C15C 9.2(11) . . . . ? C2C C1C C16C C15C -166.3(7) . . . . ? C14C C15C C16C C17C -108.0(9) . . . . ? C14C C15C C16C C1C 63.9(9) . . . . ? C1C C16C C17C C18C -1.6(12) . . . . ? C15C C16C C17C C18C 170.4(8) . . . . ? C16C C17C C18C C19C -3.2(13) . . . . ? C1C C2C C19C C18C 0.1(12) . . . . ? C3C C2C C19C C18C -172.0(7) . . . . ? C17C C18C C19C C2C 4.0(13) . . . . ? C5C C4C C20C C21C -0.8(12) . . . . ? C3C C4C C20C C21C 174.1(7) . . . . ? C4C C20C C21C C22C -1.3(12) . . . . ? C20C C21C C22C C6C 1.4(12) . . . . ? C5C C6C C22C C21C 0.5(12) . . . . ? C7C C6C C22C C21C -174.1(7) . . . . ? C9C C8C C23C C24C -1.9(13) . . . . ? C7C C8C C23C C24C 166.9(8) . . . . ? C8C C23C C24C C25C -3.2(13) . . . . ? C9C C10C C25C C24C -0.6(13) . . . . ? C11C C10C C25C C24C -175.1(8) . . . . ? C23C C24C C25C C10C 4.5(13) . . . . ? C13C C12C C26C C27C -1.2(13) . . . . ? C11C C12C C26C C27C 173.2(8) . . . . ? C12C C26C C27C C28C -1.2(13) . . . . ? C13C C14C C28C C27C -1.3(12) . . . . ? C15C C14C C28C C27C -179.3(8) . . . . ? C26C C27C C28C C14C 2.5(13) . . . . ? C1C O1C C29C C30C 98.1(9) . . . . ? O1C C29C C30C C31C -177.4(7) . . . . ? C29C C30C C31C C32C -174.0(8) . . . . ? C30C C31C C32C C33C -177.4(8) . . . . ? C31C C32C C33C C34C -174.9(8) . . . . ? C32C C33C C34C C35C -179.3(9) . . . . ? C33C C34C C35C C36C -178.4(8) . . . . ? C34C C35C C36C C37C 179.5(9) . . . . ? C35C C36C C37C C38C 178.9(9) . . . . ? C36C C37C C38C C39C -178.7(9) . . . . ? C37C C38C C39C C40C 177.6(9) . . . . ? C5C O2C C41C C42C -177.5(7) . . . . ? O2C C41C C42C C43C -68.3(10) . . . . ? C41C C42C C43C C44C 166.2(8) . . . . ? C42C C43C C44C C45C 66.2(11) . . . . ? C43C C44C C45C C46C -175.0(8) . . . . ? C44C C45C C46C C47C -173.4(8) . . . . ? C45C C46C C47C C48C -177.5(8) . . . . ? C46C C47C C48C C49C -174.9(8) . . . . ? C47C C48C C49C C50C -178.7(8) . . . . ? C48C C49C C50C C51C -178.3(9) . . . . ? C49C C50C C51C C52C 179.5(10) . . . . ? C9C O3C C53C C54C 103.2(8) . . . . ? O3C C53C C54C C55C -167.7(7) . . . . ? C53C C54C C55C C56C -71.7(10) . . . . ? C54C C55C C56C C57C -178.0(7) . . . . ? C55C C56C C57C C58C 178.4(7) . . . . ? C56C C57C C58C C59C -179.9(7) . . . . ? C57C C58C C59C C60C -178.7(8) . . . . ? C58C C59C C60C C61C -178.4(8) . . . . ? C59C C60C C61C C62C -179.2(8) . . . . ? C60C C61C C62C C63C 179.8(9) . . . . ? C61C C62C C63C C64C 177.6(9) . . . . ? C13C O4C C65C C66C -165.9(7) . . . . ? O4C C65C C66C C67C -61.9(10) . . . . ? C65C C66C C67C C68C 163.1(8) . . . . ? C66C C67C C68C C69C 179.6(8) . . . . ? C67C C68C C69C C70C 171.2(8) . . . . ? C68C C69C C70C C71C 178.2(8) . . . . ? C69C C70C C71C C72C 174.8(8) . . . . ? C70C C71C C72C C73C 178.0(8) . . . . ? C71C C72C C73C C74C 175.8(9) . . . . ? C72C C73C C74C C75C 178.2(9) . . . . ? C73C C74C C75C C76C 177.3(10) . . . . ? C29D O1D C1D C16D 118.2(8) . . . . ? C29D O1D C1D C2D -69.6(9) . . . . ? O1D C1D C2D C19D 179.9(7) . . . . ? C16D C1D C2D C19D -8.1(11) . . . . ? O1D C1D C2D C3D -7.4(11) . . . . ? C16D C1D C2D C3D 164.6(7) . . . . ? C1D C2D C3D C4D -67.1(9) . . . . ? C19D C2D C3D C4D 105.0(9) . . . . ? C2D C3D C4D C20D -49.4(11) . . . . ? C2D C3D C4D C5D 129.2(8) . . . . ? C41D O2D C5D C6D -90.4(9) . . . . ? C41D O2D C5D C4D 91.1(9) . . . . ? C20D C4D C5D O2D 179.8(7) . . . . ? C3D C4D C5D O2D 1.2(11) . . . . ? C20D C4D C5D C6D 1.4(12) . . . . ? C3D C4D C5D C6D -177.2(8) . . . . ? O2D C5D C6D C22D 178.2(7) . . . . ? C4D C5D C6D C22D -3.4(12) . . . . ? O2D C5D C6D C7D -7.0(12) . . . . ? C4D C5D C6D C7D 171.4(8) . . . . ? C22D C6D C7D C8D 57.2(10) . . . . ? C5D C6D C7D C8D -117.5(9) . . . . ? C6D C7D C8D C23D -106.9(9) . . . . ? C6D C7D C8D C9D 67.3(10) . . . . ? C53D O3D C9D C8D 131.0(9) . . . . ? C53D O3D C9D C10D -52.8(11) . . . . ? C23D C8D C9D O3D -177.7(8) . . . . ? C7D C8D C9D O3D 8.1(11) . . . . ? C23D C8D C9D C10D 6.0(13) . . . . ? C7D C8D C9D C10D -168.3(8) . . . . ? O3D C9D C10D C25D 176.2(8) . . . . ? C8D C9D C10D C25D -7.6(12) . . . . ? O3D C9D C10D C11D -13.6(12) . . . . ? C8D C9D C10D C11D 162.6(8) . . . . ? C25D C10D C11D C12D 104.3(9) . . . . ? C9D C10D C11D C12D -65.9(10) . . . . ? C10D C11D C12D C26D -44.3(11) . . . . ? C10D C11D C12D C13D 130.2(8) . . . . ? C65D O4D C13D C14D -108.4(10) . . . . ? C65D O4D C13D C12D 73.7(11) . . . . ? C26D C12D C13D C14D 2.5(12) . . . . ? C11D C12D C13D C14D -172.1(8) . . . . ? C26D C12D C13D O4D -179.6(7) . . . . ? C11D C12D C13D O4D 5.7(12) . . . . ? O4D C13D C14D C28D 179.2(7) . . . . ? C12D C13D C14D C28D -2.9(12) . . . . ? O4D C13D C14D C15D -6.1(12) . . . . ? C12D C13D C14D C15D 171.7(8) . . . . ? C13D C14D C15D C16D -123.6(8) . . . . ? C28D C14D C15D C16D 51.0(10) . . . . ? O1D C1D C16D C17D 179.9(7) . . . . ? C2D C1D C16D C17D 7.8(12) . . . . ? O1D C1D C16D C15D 7.2(11) . . . . ? C2D C1D C16D C15D -164.8(7) . . . . ? C14D C15D C16D C1D 62.1(9) . . . . ? C14D C15D C16D C17D -110.5(8) . . . . ? C1D C16D C17D C18D -2.5(12) . . . . ? C15D C16D C17D C18D 169.9(7) . . . . ? C16D C17D C18D C19D -2.2(13) . . . . ? C17D C18D C19D C2D 1.7(13) . . . . ? C1D C2D C19D C18D 3.4(12) . . . . ? C3D C2D C19D C18D -169.0(8) . . . . ? C5D C4D C20D C21D 0.8(13) . . . . ? C3D C4D C20D C21D 179.5(8) . . . . ? C4D C20D C21D C22D -1.0(13) . . . . ? C5D C6D C22D C21D 3.2(13) . . . . ? C7D C6D C22D C21D -171.6(8) . . . . ? C20D C21D C22D C6D -1.1(13) . . . . ? C9D C8D C23D C24D 0.5(14) . . . . ? C7D C8D C23D C24D 174.6(8) . . . . ? C8D C23D C24D C25D -5.2(14) . . . . ? C9D C10D C25D C24D 2.9(13) . . . . ? C11D C10D C25D C24D -167.4(8) . . . . ? C23D C24D C25D C10D 3.5(14) . . . . ? C13D C12D C26D C27D -0.4(12) . . . . ? C11D C12D C26D C27D 174.3(8) . . . . ? C12D C26D C27D C28D -1.2(13) . . . . ? C26D C27D C28D C14D 0.8(13) . . . . ? C13D C14D C28D C27D 1.2(12) . . . . ? C15D C14D C28D C27D -173.6(8) . . . . ? C1D O1D C29D C30D -109.7(8) . . . . ? O1D C29D C30D C31D -175.4(7) . . . . ? C29D C30D C31D C32D -179.4(7) . . . . ? C30D C31D C32D C33D 179.0(7) . . . . ? C31D C32D C33D C34D -180.0(7) . . . . ? C32D C33D C34D C35D 179.3(7) . . . . ? C33D C34D C35D C36D -178.6(7) . . . . ? C34D C35D C36D C37D 177.8(8) . . . . ? C35D C36D C37D C38D -176.3(8) . . . . ? C36D C37D C38D C39D 177.1(8) . . . . ? C37D C38D C39D C40D -174.8(8) . . . . ? C5D O2D C41D C42D 167.3(7) . . . . ? O2D C41D C42D C43D 64.1(10) . . . . ? C41D C42D C43D C44D -176.9(8) . . . . ? C42D C43D C44D C45D 177.8(8) . . . . ? C43D C44D C45D C46D -178.4(8) . . . . ? C44D C45D C46D C47D 179.7(8) . . . . ? C45D C46D C47D C48D -177.7(8) . . . . ? C46D C47D C48D C49D -179.4(8) . . . . ? C47D C48D C49D C50D -177.8(8) . . . . ? C48D C49D C50D C51D 179.4(8) . . . . ? C49D C50D C51D C52D -179.0(9) . . . . ? C9D O3D C53D C54D -124.3(9) . . . . ? O3D C53D C54D C55D -179.3(9) . . . . ? C53D C54D C55D C56D -179.1(10) . . . . ? C54D C55D C56D C57D -177.3(10) . . . . ? C55D C56D C57D C58D 177.9(10) . . . . ? C56D C57D C58D C59D -176.5(10) . . . . ? C57D C58D C59D C60D 178.9(10) . . . . ? C58D C59D C60D C61D -177.1(10) . . . . ? C59D C60D C61D C62D -179.9(10) . . . . ? C60D C61D C62D C63D -177.0(10) . . . . ? C61D C62D C63D C64D -179.4(12) . . . . ? C13D O4D C65D C66D -152.0(9) . . . . ? O4D C65D C66D C67D -77.8(12) . . . . ? C65D C66D C67D C68D 178.0(9) . . . . ? C66D C67D C68D C69D 166.7(9) . . . . ? C67D C68D C69D C70D -178.9(8) . . . . ? C68D C69D C70D C71D 175.5(8) . . . . ? C69D C70D C71D C72D 179.9(8) . . . . ? C70D C71D C72D C73D 179.7(8) . . . . ? C71D C72D C73D C74D 178.6(9) . . . . ? C72D C73D C74D C75D -177.8(10) . . . . ? C73D C74D C75D C76D 177.5(11) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 65.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.760 _refine_diff_density_min -0.524 _refine_diff_density_rms 0.123 # Attachment 'am090325.cif' data_am090325 _database_code_depnum_ccdc_archive 'CCDC 755948' #TrackingRef 'am090325.cif' #============================================================================== # 6. CRYSTALLOGRAPHY _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '25, 26. 27. 28-tetrahexadecoxycalix(4)arene' _chemical_melting_point ? _chemical_formula_moiety 'C92 H152 O4, 5(H2 O)' _chemical_formula_sum 'C92 H162 O9' _chemical_formula_weight 1412.22 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 16.7708(5) _cell_length_b 18.7282(4) _cell_length_c 29.5329(6) _cell_angle_alpha 90.194(2) _cell_angle_beta 97.457(2) _cell_angle_gamma 91.695(2) _cell_volume 9193.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3906 _cell_measurement_theta_min 2.66 _cell_measurement_theta_max 62.07 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.020 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3144 _exptl_absorpt_coefficient_mu 0.484 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.92116 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) 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 56600 _diffrn_reflns_av_R_equivalents 0.1030 _diffrn_reflns_av_sigmaI/netI 0.2195 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 62.78 _reflns_number_total 28232 _reflns_number_gt 5160 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000081(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 28232 _refine_ls_number_parameters 1722 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.3621 _refine_ls_R_factor_gt 0.1041 _refine_ls_wR_factor_ref 0.2629 _refine_ls_wR_factor_gt 0.2066 _refine_ls_goodness_of_fit_ref 1.017 _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 O1A O -0.0065(3) -0.0118(3) 0.83510(18) 0.0870(18) Uani 1 1 d . . . O2A O 0.1618(3) -0.1022(3) 0.82535(17) 0.0991(19) Uani 1 1 d . . . O3A O 0.1747(3) 0.0720(3) 0.83577(17) 0.0854(18) Uani 1 1 d . . . O4A O -0.0027(3) 0.1667(3) 0.82685(16) 0.0838(16) Uani 1 1 d . . . C1A C -0.0511(4) -0.1140(4) 0.8761(2) 0.092(3) Uani 1 1 d G . . C2A C -0.0573(4) -0.0428(5) 0.86249(18) 0.080(3) Uani 1 1 d G . . C16A C -0.1173(5) -0.0011(3) 0.8767(2) 0.088(3) Uani 1 1 d G . . C17A C -0.1710(3) -0.0305(5) 0.9044(2) 0.114(4) Uani 1 1 d G . . H17A H -0.2118 -0.0021 0.9140 0.137 Uiso 1 1 calc R . . C18A C -0.1648(4) -0.1017(5) 0.91794(17) 0.136(5) Uani 1 1 d G . . H18A H -0.2013 -0.1217 0.9368 0.163 Uiso 1 1 calc R . . C19A C -0.1048(6) -0.1435(3) 0.9038(2) 0.123(4) Uani 1 1 d G . . H19A H -0.1006 -0.1919 0.9130 0.148 Uiso 1 1 calc R . . C4A C 0.2307(4) -0.0554(3) 0.8957(3) 0.094(3) Uani 1 1 d G . . C5A C 0.1647(6) -0.0921(3) 0.87164(18) 0.093(3) Uani 1 1 d G . . C6A C 0.1023(4) -0.1180(3) 0.8946(3) 0.099(3) Uani 1 1 d G . . C20A C 0.1059(4) -0.1071(3) 0.9417(3) 0.094(3) Uani 1 1 d G . . H20A H 0.0634 -0.1247 0.9573 0.113 Uiso 1 1 calc R . . C21A C 0.1719(5) -0.0704(3) 0.96566(17) 0.096(3) Uani 1 1 d G . . H21A H 0.1743 -0.0630 0.9977 0.115 Uiso 1 1 calc R . . C22A C 0.2343(4) -0.0445(3) 0.9427(3) 0.100(3) Uani 1 1 d G . . H22A H 0.2792 -0.0195 0.9590 0.120 Uiso 1 1 calc R . . C8A C 0.3054(6) 0.0591(3) 0.8810(2) 0.096(3) Uani 1 1 d G . . C9A C 0.2389(4) 0.0989(5) 0.86593(18) 0.083(3) Uani 1 1 d G . . C10A C 0.2356(4) 0.1693(4) 0.8801(2) 0.081(3) Uani 1 1 d G . . C23A C 0.2988(6) 0.1998(3) 0.9094(2) 0.111(3) Uani 1 1 d G . . H23A H 0.2966 0.2481 0.9191 0.134 Uiso 1 1 calc R . . C24A C 0.3654(4) 0.1600(6) 0.92450(17) 0.129(4) Uani 1 1 d G . . H24A H 0.4087 0.1809 0.9446 0.155 Uiso 1 1 calc R . . C25A C 0.3687(4) 0.0896(5) 0.9103(2) 0.124(4) Uani 1 1 d G . . H25A H 0.4142 0.0623 0.9207 0.149 Uiso 1 1 calc R . . C12A C 0.0887(4) 0.1722(3) 0.8955(2) 0.085(3) Uani 1 1 d G . . C13A C 0.0152(5) 0.1499(3) 0.87212(17) 0.082(3) Uani 1 1 d G . . C14A C -0.0395(3) 0.1116(3) 0.8946(2) 0.083(3) Uani 1 1 d G . . C26A C -0.0207(4) 0.0955(3) 0.9404(2) 0.101(3) Uani 1 1 d G . . H26A H -0.0582 0.0692 0.9558 0.122 Uiso 1 1 calc R . . C27A C 0.0528(4) 0.1178(3) 0.96379(16) 0.108(3) Uani 1 1 d G . . H27A H 0.0657 0.1068 0.9952 0.129 Uiso 1 1 calc R . . C28A C 0.1076(3) 0.1562(3) 0.9414(2) 0.092(3) Uani 1 1 d G . . H28A H 0.1580 0.1715 0.9574 0.110 Uiso 1 1 calc R . . C3A C 0.0234(5) -0.1540(4) 0.8671(3) 0.102(3) Uani 1 1 d . . . H3AA H 0.0279 -0.1536 0.8341 0.122 Uiso 1 1 calc R . . H3AB H 0.0180 -0.2044 0.8767 0.122 Uiso 1 1 calc R . . C7A C 0.2985(5) -0.0213(4) 0.8729(3) 0.100(3) Uani 1 1 d . . . H7AA H 0.2887 -0.0311 0.8397 0.120 Uiso 1 1 calc R . . H7AB H 0.3499 -0.0430 0.8852 0.120 Uiso 1 1 calc R . . C11A C 0.1562(5) 0.2095(4) 0.8709(2) 0.089(3) Uani 1 1 d . . . H11A H 0.1385 0.2106 0.8376 0.107 Uiso 1 1 calc R . . H11B H 0.1652 0.2594 0.8820 0.107 Uiso 1 1 calc R . . C15A C -0.1127(5) 0.0769(4) 0.8680(3) 0.093(3) Uani 1 1 d . . . H15A H -0.1614 0.0992 0.8767 0.112 Uiso 1 1 calc R . . H15B H -0.1114 0.0850 0.8350 0.112 Uiso 1 1 calc R . . C29A C -0.0161(4) -0.0380(4) 0.7897(2) 0.080(3) Uani 1 1 d . . . H29A H -0.0617 -0.0732 0.7851 0.096 Uiso 1 1 calc R . . H29B H 0.0332 -0.0624 0.7837 0.096 Uiso 1 1 calc R . . C30A C -0.0314(4) 0.0218(4) 0.7578(2) 0.081(3) Uani 1 1 d . . . H30A H 0.0039 0.0632 0.7690 0.097 Uiso 1 1 calc R . . H30B H -0.0879 0.0361 0.7572 0.097 Uiso 1 1 calc R . . C31A C -0.0164(4) 0.0033(4) 0.7089(3) 0.083(3) Uani 1 1 d . . . H31A H 0.0385 -0.0154 0.7102 0.100 Uiso 1 1 calc R . . H31B H -0.0547 -0.0358 0.6972 0.100 Uiso 1 1 calc R . . C32A C -0.0242(4) 0.0639(4) 0.6747(3) 0.090(3) Uani 1 1 d . . . H32A H -0.0804 0.0799 0.6713 0.108 Uiso 1 1 calc R . . H32B H 0.0109 0.1046 0.6875 0.108 Uiso 1 1 calc R . . C33A C -0.0028(4) 0.0462(4) 0.6279(2) 0.081(3) Uani 1 1 d . . . H33A H 0.0534 0.0303 0.6311 0.097 Uiso 1 1 calc R . . H33B H -0.0380 0.0058 0.6149 0.097 Uiso 1 1 calc R . . C34A C -0.0112(4) 0.1075(4) 0.5951(2) 0.087(3) Uani 1 1 d . . . H34A H -0.0679 0.1222 0.5910 0.104 Uiso 1 1 calc R . . H34B H 0.0225 0.1484 0.6086 0.104 Uiso 1 1 calc R . . C35A C 0.0129(4) 0.0900(4) 0.5493(2) 0.083(3) Uani 1 1 d . . . H35A H -0.0197 0.0482 0.5362 0.100 Uiso 1 1 calc R . . H35B H 0.0701 0.0768 0.5532 0.100 Uiso 1 1 calc R . . C36A C 0.0016(5) 0.1516(4) 0.5164(2) 0.091(3) Uani 1 1 d . . . H36A H 0.0329 0.1936 0.5302 0.110 Uiso 1 1 calc R . . H36B H -0.0559 0.1639 0.5123 0.110 Uiso 1 1 calc R . . C37A C 0.0270(4) 0.1373(4) 0.4696(2) 0.087(3) Uani 1 1 d . . . H37A H 0.0844 0.1250 0.4740 0.104 Uiso 1 1 calc R . . H37B H -0.0041 0.0949 0.4561 0.104 Uiso 1 1 calc R . . C38A C 0.0165(5) 0.1967(4) 0.4359(2) 0.096(3) Uani 1 1 d . . . H38A H 0.0483 0.2390 0.4491 0.115 Uiso 1 1 calc R . . H38B H -0.0408 0.2096 0.4318 0.115 Uiso 1 1 calc R . . C39A C 0.0409(5) 0.1817(4) 0.3893(2) 0.091(3) Uani 1 1 d . . . H39A H 0.0988 0.1707 0.3930 0.110 Uiso 1 1 calc R . . H39B H 0.0105 0.1387 0.3762 0.110 Uiso 1 1 calc R . . C40A C 0.0270(5) 0.2420(4) 0.3560(2) 0.101(3) Uani 1 1 d . . . H40A H -0.0313 0.2512 0.3508 0.121 Uiso 1 1 calc R . . H40B H 0.0550 0.2857 0.3697 0.121 Uiso 1 1 calc R . . C41A C 0.0556(5) 0.2276(4) 0.3110(3) 0.098(3) Uani 1 1 d . . . H41A H 0.0292 0.1827 0.2982 0.117 Uiso 1 1 calc R . . H41B H 0.1142 0.2199 0.3164 0.117 Uiso 1 1 calc R . . C42A C 0.0397(5) 0.2867(4) 0.2756(3) 0.099(3) Uani 1 1 d . . . H42A H 0.0651 0.3317 0.2889 0.119 Uiso 1 1 calc R . . H42B H -0.0190 0.2936 0.2699 0.119 Uiso 1 1 calc R . . C43A C 0.0703(5) 0.2738(4) 0.2292(3) 0.110(3) Uani 1 1 d . . . H43A H 0.0487 0.2267 0.2173 0.132 Uiso 1 1 calc R . . H43B H 0.1296 0.2711 0.2346 0.132 Uiso 1 1 calc R . . C44A C 0.0482(5) 0.3304(4) 0.1917(3) 0.131(4) Uani 1 1 d . . . H44A H 0.0707 0.3172 0.1640 0.196 Uiso 1 1 calc R . . H44B H 0.0706 0.3773 0.2026 0.196 Uiso 1 1 calc R . . H44C H -0.0104 0.3326 0.1850 0.196 Uiso 1 1 calc R . . C45A C 0.1870(6) -0.1726(4) 0.8124(3) 0.127(4) Uani 1 1 d . . . H45A H 0.1586 -0.2107 0.8278 0.152 Uiso 1 1 calc R . . H45B H 0.2457 -0.1771 0.8210 0.152 Uiso 1 1 calc R . . C46A C 0.1654(7) -0.1782(5) 0.7612(4) 0.162(5) Uani 1 1 d . . . H46A H 0.1721 -0.2285 0.7524 0.194 Uiso 1 1 calc R . . H46B H 0.1074 -0.1684 0.7542 0.194 Uiso 1 1 calc R . . C47A C 0.2079(6) -0.1336(5) 0.7316(3) 0.117(4) Uani 1 1 d . . . H47A H 0.2645 -0.1484 0.7352 0.141 Uiso 1 1 calc R . . H47B H 0.2082 -0.0839 0.7433 0.141 Uiso 1 1 calc R . . C48A C 0.1793(6) -0.1318(5) 0.6816(3) 0.140(5) Uani 1 1 d . . . H48A H 0.1243 -0.1130 0.6779 0.168 Uiso 1 1 calc R . . H48B H 0.1746 -0.1818 0.6704 0.168 Uiso 1 1 calc R . . C49A C 0.2267(5) -0.0903(6) 0.6506(3) 0.127(4) Uani 1 1 d . . . H49A H 0.2349 -0.0411 0.6630 0.153 Uiso 1 1 calc R . . H49B H 0.2804 -0.1115 0.6524 0.153 Uiso 1 1 calc R . . C50A C 0.1945(6) -0.0851(5) 0.6021(4) 0.130(4) Uani 1 1 d . . . H50A H 0.1819 -0.1344 0.5905 0.155 Uiso 1 1 calc R . . H50B H 0.1428 -0.0605 0.6003 0.155 Uiso 1 1 calc R . . C51A C 0.2424(6) -0.0496(5) 0.5705(4) 0.125(4) Uani 1 1 d . . . H51A H 0.2928 -0.0758 0.5709 0.150 Uiso 1 1 calc R . . H51B H 0.2574 -0.0011 0.5829 0.150 Uiso 1 1 calc R . . C52A C 0.2074(6) -0.0419(5) 0.5228(4) 0.126(4) Uani 1 1 d . . . H52A H 0.1568 -0.0160 0.5223 0.151 Uiso 1 1 calc R . . H52B H 0.1929 -0.0904 0.5103 0.151 Uiso 1 1 calc R . . C53A C 0.2559(6) -0.0055(5) 0.4914(3) 0.126(4) Uani 1 1 d . . . H53A H 0.3059 -0.0322 0.4911 0.152 Uiso 1 1 calc R . . H53B H 0.2717 0.0425 0.5042 0.152 Uiso 1 1 calc R . . C54A C 0.2189(6) 0.0037(5) 0.4429(4) 0.132(4) Uani 1 1 d . . . H54A H 0.2011 -0.0442 0.4305 0.159 Uiso 1 1 calc R . . H54B H 0.1700 0.0320 0.4432 0.159 Uiso 1 1 calc R . . C55A C 0.2683(6) 0.0381(5) 0.4105(3) 0.122(4) Uani 1 1 d . . . H55A H 0.3167 0.0092 0.4099 0.147 Uiso 1 1 calc R . . H55B H 0.2870 0.0854 0.4234 0.147 Uiso 1 1 calc R . . C56A C 0.2328(6) 0.0495(5) 0.3617(3) 0.120(4) Uani 1 1 d . . . H56A H 0.2139 0.0021 0.3488 0.144 Uiso 1 1 calc R . . H56B H 0.1844 0.0784 0.3622 0.144 Uiso 1 1 calc R . . C57A C 0.2817(6) 0.0834(5) 0.3294(4) 0.130(4) Uani 1 1 d . . . H57A H 0.3303 0.0548 0.3291 0.156 Uiso 1 1 calc R . . H57B H 0.3000 0.1310 0.3421 0.156 Uiso 1 1 calc R . . C58A C 0.2456(6) 0.0939(5) 0.2803(4) 0.119(4) Uani 1 1 d . . . H58A H 0.2288 0.0465 0.2669 0.142 Uiso 1 1 calc R . . H58B H 0.1964 0.1219 0.2802 0.142 Uiso 1 1 calc R . . C59A C 0.2981(6) 0.1303(6) 0.2501(4) 0.143(4) Uani 1 1 d . . . H59A H 0.3472 0.1023 0.2498 0.171 Uiso 1 1 calc R . . H59B H 0.3149 0.1778 0.2633 0.171 Uiso 1 1 calc R . . C60A C 0.2603(5) 0.1401(4) 0.2016(3) 0.130(4) Uani 1 1 d . . . H60A H 0.2995 0.1630 0.1840 0.195 Uiso 1 1 calc R . . H60B H 0.2134 0.1702 0.2011 0.195 Uiso 1 1 calc R . . H60C H 0.2433 0.0934 0.1880 0.195 Uiso 1 1 calc R . . C61A C 0.1923(4) 0.0597(4) 0.7900(2) 0.086(3) Uani 1 1 d . . . H61A H 0.1540 0.0227 0.7753 0.103 Uiso 1 1 calc R . . H61B H 0.2471 0.0409 0.7915 0.103 Uiso 1 1 calc R . . C62A C 0.1872(4) 0.1272(4) 0.7601(2) 0.078(3) Uani 1 1 d . . . H62A H 0.1320 0.1454 0.7571 0.094 Uiso 1 1 calc R . . H62B H 0.2247 0.1649 0.7746 0.094 Uiso 1 1 calc R . . C63A C 0.2093(4) 0.1087(4) 0.7127(2) 0.089(3) Uani 1 1 d . . . H63A H 0.2654 0.0926 0.7159 0.106 Uiso 1 1 calc R . . H63B H 0.1739 0.0686 0.6995 0.106 Uiso 1 1 calc R . . C64A C 0.2011(4) 0.1713(4) 0.6804(2) 0.094(3) Uani 1 1 d . . . H64A H 0.2363 0.2116 0.6935 0.112 Uiso 1 1 calc R . . H64B H 0.1448 0.1872 0.6768 0.112 Uiso 1 1 calc R . . C65A C 0.2237(4) 0.1514(4) 0.6340(2) 0.090(3) Uani 1 1 d . . . H65A H 0.1896 0.1100 0.6216 0.108 Uiso 1 1 calc R . . H65B H 0.2803 0.1365 0.6378 0.108 Uiso 1 1 calc R . . C66A C 0.2144(5) 0.2121(4) 0.5993(2) 0.106(3) Uani 1 1 d . . . H66A H 0.1574 0.2260 0.5948 0.127 Uiso 1 1 calc R . . H66B H 0.2471 0.2540 0.6122 0.127 Uiso 1 1 calc R . . C67A C 0.2393(4) 0.1940(4) 0.5530(2) 0.092(3) Uani 1 1 d . . . H67A H 0.2968 0.1814 0.5573 0.111 Uiso 1 1 calc R . . H67B H 0.2076 0.1514 0.5403 0.111 Uiso 1 1 calc R . . C68A C 0.2277(5) 0.2541(4) 0.5190(2) 0.115(4) Uani 1 1 d . . . H68A H 0.2582 0.2970 0.5321 0.137 Uiso 1 1 calc R . . H68B H 0.1700 0.2658 0.5142 0.137 Uiso 1 1 calc R . . C69A C 0.2544(4) 0.2377(4) 0.4726(2) 0.084(3) Uani 1 1 d . . . H69A H 0.3120 0.2258 0.4774 0.100 Uiso 1 1 calc R . . H69B H 0.2238 0.1949 0.4595 0.100 Uiso 1 1 calc R . . C70A C 0.2433(5) 0.2981(4) 0.4381(2) 0.114(4) Uani 1 1 d . . . H70A H 0.1857 0.3102 0.4335 0.137 Uiso 1 1 calc R . . H70B H 0.2742 0.3408 0.4512 0.137 Uiso 1 1 calc R . . C71A C 0.2692(4) 0.2819(4) 0.3918(2) 0.086(3) Uani 1 1 d . . . H71A H 0.3271 0.2709 0.3962 0.103 Uiso 1 1 calc R . . H71B H 0.2390 0.2387 0.3788 0.103 Uiso 1 1 calc R . . C72A C 0.2560(5) 0.3422(4) 0.3577(2) 0.101(3) Uani 1 1 d . . . H72A H 0.1979 0.3524 0.3529 0.121 Uiso 1 1 calc R . . H72B H 0.2851 0.3856 0.3711 0.121 Uiso 1 1 calc R . . C73A C 0.2830(4) 0.3275(4) 0.3121(2) 0.083(3) Uani 1 1 d . . . H73A H 0.3416 0.3195 0.3166 0.100 Uiso 1 1 calc R . . H73B H 0.2556 0.2831 0.2991 0.100 Uiso 1 1 calc R . . C74A C 0.2661(5) 0.3869(4) 0.2787(2) 0.108(3) Uani 1 1 d . . . H74A H 0.2954 0.4307 0.2912 0.129 Uiso 1 1 calc R . . H74B H 0.2079 0.3963 0.2754 0.129 Uiso 1 1 calc R . . C75A C 0.2896(5) 0.3719(4) 0.2319(3) 0.096(3) Uani 1 1 d . . . H75A H 0.2605 0.3282 0.2191 0.116 Uiso 1 1 calc R . . H75B H 0.3480 0.3632 0.2348 0.116 Uiso 1 1 calc R . . C76A C 0.2702(5) 0.4348(4) 0.1987(2) 0.128(4) Uani 1 1 d . . . H76A H 0.2870 0.4234 0.1690 0.192 Uiso 1 1 calc R . . H76B H 0.2990 0.4782 0.2112 0.192 Uiso 1 1 calc R . . H76C H 0.2121 0.4425 0.1948 0.192 Uiso 1 1 calc R . . C77A C -0.0531(5) 0.2273(4) 0.8208(3) 0.095(3) Uani 1 1 d . . . H77A H -0.0215 0.2714 0.8307 0.114 Uiso 1 1 calc R . . H77B H -0.0975 0.2220 0.8397 0.114 Uiso 1 1 calc R . . C78A C -0.0871(4) 0.2325(4) 0.7709(3) 0.091(3) Uani 1 1 d . . . H78A H -0.1324 0.2656 0.7682 0.109 Uiso 1 1 calc R . . H78B H -0.1093 0.1849 0.7603 0.109 Uiso 1 1 calc R . . C79A C -0.0265(4) 0.2583(4) 0.7383(2) 0.075(2) Uani 1 1 d . . . H79A H -0.0013 0.3045 0.7498 0.090 Uiso 1 1 calc R . . H79B H 0.0167 0.2233 0.7388 0.090 Uiso 1 1 calc R . . C80A C -0.0653(4) 0.2676(3) 0.6893(2) 0.067(2) Uani 1 1 d . . . H80A H -0.1125 0.2982 0.6892 0.080 Uiso 1 1 calc R . . H80B H -0.0850 0.2203 0.6767 0.080 Uiso 1 1 calc R . . C81A C -0.0086(4) 0.3008(4) 0.6582(2) 0.068(2) Uani 1 1 d . . . H81A H 0.0133 0.3471 0.6714 0.082 Uiso 1 1 calc R . . H81B H 0.0371 0.2689 0.6567 0.082 Uiso 1 1 calc R . . C82A C -0.0508(4) 0.3126(4) 0.6103(2) 0.072(2) Uani 1 1 d . . . H82A H -0.0720 0.2661 0.5972 0.086 Uiso 1 1 calc R . . H82B H -0.0972 0.3435 0.6121 0.086 Uiso 1 1 calc R . . C83A C 0.0031(4) 0.3467(4) 0.5788(2) 0.069(2) Uani 1 1 d . . . H83A H 0.0502 0.3163 0.5776 0.083 Uiso 1 1 calc R . . H83B H 0.0233 0.3936 0.5917 0.083 Uiso 1 1 calc R . . C84A C -0.0381(4) 0.3572(4) 0.5304(2) 0.072(2) Uani 1 1 d . . . H84A H -0.0853 0.3874 0.5316 0.087 Uiso 1 1 calc R . . H84B H -0.0582 0.3102 0.5175 0.087 Uiso 1 1 calc R . . C85A C 0.0165(4) 0.3921(4) 0.4982(2) 0.071(2) Uani 1 1 d . . . H85A H 0.0370 0.4387 0.5114 0.085 Uiso 1 1 calc R . . H85B H 0.0634 0.3616 0.4970 0.085 Uiso 1 1 calc R . . C86A C -0.0235(4) 0.4040(4) 0.4495(2) 0.077(2) Uani 1 1 d . . . H86A H -0.0443 0.3575 0.4361 0.092 Uiso 1 1 calc R . . H86B H -0.0700 0.4351 0.4504 0.092 Uiso 1 1 calc R . . C87A C 0.0328(4) 0.4380(4) 0.4187(2) 0.073(2) Uani 1 1 d . . . H87A H 0.0799 0.4074 0.4182 0.088 Uiso 1 1 calc R . . H87B H 0.0527 0.4850 0.4316 0.088 Uiso 1 1 calc R . . C88A C -0.0070(4) 0.4483(4) 0.3699(2) 0.074(2) Uani 1 1 d . . . H88A H -0.0545 0.4783 0.3703 0.088 Uiso 1 1 calc R . . H88B H -0.0261 0.4012 0.3566 0.088 Uiso 1 1 calc R . . C89A C 0.0503(4) 0.4834(4) 0.3396(2) 0.071(2) Uani 1 1 d . . . H89A H 0.0976 0.4530 0.3396 0.085 Uiso 1 1 calc R . . H89B H 0.0698 0.5300 0.3536 0.085 Uiso 1 1 calc R . . C90A C 0.0146(4) 0.4963(4) 0.2898(2) 0.081(3) Uani 1 1 d . . . H90A H -0.0047 0.4499 0.2757 0.097 Uiso 1 1 calc R . . H90B H -0.0326 0.5269 0.2896 0.097 Uiso 1 1 calc R . . C91A C 0.0725(4) 0.5308(4) 0.2613(2) 0.080(2) Uani 1 1 d . . . H91A H 0.1199 0.5004 0.2619 0.096 Uiso 1 1 calc R . . H91B H 0.0913 0.5774 0.2754 0.096 Uiso 1 1 calc R . . C92A C 0.0377(4) 0.5433(4) 0.2112(2) 0.094(3) Uani 1 1 d . . . H92A H 0.0784 0.5676 0.1954 0.141 Uiso 1 1 calc R . . H92B H -0.0096 0.5731 0.2102 0.141 Uiso 1 1 calc R . . H92C H 0.0221 0.4973 0.1963 0.141 Uiso 1 1 calc R . . O1B O 0.5568(3) 0.5106(3) 0.16540(19) 0.0887(17) Uani 1 1 d . . . O2B O 0.7339(4) 0.5920(3) 0.18453(19) 0.122(2) Uani 1 1 d . . . O3B O 0.7328(3) 0.4222(3) 0.1643(2) 0.109(2) Uani 1 1 d . . . O4B O 0.5607(4) 0.3373(4) 0.1684(2) 0.121(2) Uani 1 1 d . . . C1B C 0.5071(5) 0.6172(5) 0.1276(3) 0.105(3) Uani 1 1 d G . . C2B C 0.4998(4) 0.5452(6) 0.1374(2) 0.094(3) Uani 1 1 d G . . C16B C 0.4316(6) 0.5060(3) 0.1195(3) 0.106(3) Uani 1 1 d G . . C17B C 0.3706(4) 0.5388(5) 0.0917(2) 0.140(4) Uani 1 1 d G . . H17B H 0.3238 0.5120 0.0794 0.168 Uiso 1 1 calc R . . C18B C 0.3779(5) 0.6108(6) 0.0818(2) 0.144(5) Uani 1 1 d G . . H18B H 0.3360 0.6333 0.0628 0.173 Uiso 1 1 calc R . . C19B C 0.4461(7) 0.6500(3) 0.0998(3) 0.129(4) Uani 1 1 d G . . H19B H 0.4511 0.6994 0.0931 0.154 Uiso 1 1 calc R . . C4B C 0.7770(4) 0.5580(3) 0.1125(3) 0.109(3) Uani 1 1 d G . . C5B C 0.7216(5) 0.5900(3) 0.13733(19) 0.107(3) Uani 1 1 d G . . C6B C 0.6516(4) 0.6189(3) 0.1143(3) 0.096(3) Uani 1 1 d G . . C20B C 0.6371(4) 0.6159(3) 0.0665(3) 0.099(3) Uani 1 1 d G . . H20B H 0.5896 0.6355 0.0509 0.119 Uiso 1 1 calc R . . C21B C 0.6925(5) 0.5839(3) 0.04172(17) 0.117(3) Uani 1 1 d G . . H21B H 0.6826 0.5818 0.0093 0.141 Uiso 1 1 calc R . . C22B C 0.7624(4) 0.5549(3) 0.0647(3) 0.124(4) Uani 1 1 d G . . H22B H 0.8000 0.5333 0.0479 0.149 Uiso 1 1 calc R . . C8B C 0.7703(5) 0.3295(5) 0.1154(3) 0.120(4) Uani 1 1 d G . . C9B C 0.7843(5) 0.3970(6) 0.1341(2) 0.118(4) Uani 1 1 d G . . C10B C 0.8492(7) 0.4383(4) 0.1240(3) 0.182(8) Uani 1 1 d G . . C23B C 0.9001(5) 0.4121(6) 0.0952(3) 0.202(8) Uani 1 1 d G . . H23B H 0.9447 0.4405 0.0882 0.243 Uiso 1 1 calc R . . C24B C 0.8861(5) 0.3446(6) 0.0764(2) 0.286(14) Uani 1 1 d G . . H24B H 0.9211 0.3265 0.0565 0.344 Uiso 1 1 calc R . . C25B C 0.8212(6) 0.3032(4) 0.0865(3) 0.212(8) Uani 1 1 d G . . H25B H 0.8116 0.2568 0.0736 0.254 Uiso 1 1 calc R . . C12B C 0.6172(4) 0.3271(3) 0.0984(3) 0.117(3) Uani 1 1 d G . . C13B C 0.5564(5) 0.3502(4) 0.1228(2) 0.110(4) Uani 1 1 d G . . C14B C 0.4933(4) 0.3895(4) 0.1008(3) 0.111(3) Uani 1 1 d G . . C26B C 0.4909(4) 0.4057(3) 0.0545(3) 0.140(4) Uani 1 1 d G . . H26B H 0.4480 0.4325 0.0396 0.167 Uiso 1 1 calc R . . C27B C 0.5516(6) 0.3827(4) 0.0301(2) 0.165(5) Uani 1 1 d G . . H27B H 0.5499 0.3938 -0.0013 0.198 Uiso 1 1 calc R . . C28B C 0.6147(5) 0.3434(4) 0.0521(3) 0.148(4) Uani 1 1 d G . . H28B H 0.6560 0.3278 0.0355 0.178 Uiso 1 1 calc R . . C3B C 0.5886(6) 0.6524(4) 0.1405(3) 0.117(3) Uani 1 1 d . . . H3BA H 0.6049 0.6473 0.1737 0.140 Uiso 1 1 calc R . . H3BB H 0.5857 0.7040 0.1336 0.140 Uiso 1 1 calc R . . C7B C 0.8509(6) 0.5177(6) 0.1348(4) 0.157(6) Uani 1 1 d . . . H7BA H 0.8998 0.5398 0.1246 0.188 Uiso 1 1 calc R . . H7BB H 0.8553 0.5240 0.1683 0.188 Uiso 1 1 calc R . . C11B C 0.6949(6) 0.2885(5) 0.1226(3) 0.127(4) Uani 1 1 d . . . H11C H 0.6917 0.2847 0.1558 0.152 Uiso 1 1 calc R . . H11D H 0.6964 0.2396 0.1100 0.152 Uiso 1 1 calc R . . C15B C 0.4308(5) 0.4240(5) 0.1253(3) 0.114(3) Uani 1 1 d . . . H15C H 0.4410 0.4126 0.1583 0.137 Uiso 1 1 calc R . . H15D H 0.3768 0.4040 0.1133 0.137 Uiso 1 1 calc R . . C29B C 0.5604(5) 0.5299(4) 0.2127(3) 0.110(3) Uani 1 1 d . . . H29C H 0.5363 0.5772 0.2149 0.133 Uiso 1 1 calc R . . H29D H 0.6175 0.5345 0.2262 0.133 Uiso 1 1 calc R . . C30B C 0.5192(5) 0.4790(4) 0.2392(2) 0.083(3) Uani 1 1 d . . . H30C H 0.5384 0.4307 0.2334 0.100 Uiso 1 1 calc R . . H30D H 0.4610 0.4790 0.2279 0.100 Uiso 1 1 calc R . . C31B C 0.5294(4) 0.4915(4) 0.2899(3) 0.089(3) Uani 1 1 d . . . H31C H 0.5878 0.4977 0.3000 0.107 Uiso 1 1 calc R . . H31D H 0.5049 0.5377 0.2952 0.107 Uiso 1 1 calc R . . C32B C 0.4973(5) 0.4389(4) 0.3205(3) 0.115(3) Uani 1 1 d . . . H32C H 0.4386 0.4343 0.3110 0.138 Uiso 1 1 calc R . . H32D H 0.5200 0.3923 0.3141 0.138 Uiso 1 1 calc R . . C33B C 0.5093(4) 0.4485(4) 0.3706(3) 0.081(3) Uani 1 1 d . . . H33C H 0.5676 0.4576 0.3796 0.097 Uiso 1 1 calc R . . H33D H 0.4824 0.4931 0.3770 0.097 Uiso 1 1 calc R . . C34B C 0.4842(6) 0.3956(4) 0.4012(3) 0.132(4) Uani 1 1 d . . . H34C H 0.5116 0.3512 0.3950 0.159 Uiso 1 1 calc R . . H34D H 0.4260 0.3861 0.3919 0.159 Uiso 1 1 calc R . . C35B C 0.4952(4) 0.4056(4) 0.4502(3) 0.082(3) Uani 1 1 d . . . H35C H 0.5531 0.4162 0.4597 0.098 Uiso 1 1 calc R . . H35D H 0.4661 0.4488 0.4568 0.098 Uiso 1 1 calc R . . C36B C 0.4708(6) 0.3495(4) 0.4792(3) 0.127(4) Uani 1 1 d . . . H36C H 0.5015 0.3069 0.4733 0.153 Uiso 1 1 calc R . . H36D H 0.4135 0.3376 0.4687 0.153 Uiso 1 1 calc R . . C37B C 0.4788(4) 0.3596(4) 0.5282(3) 0.082(3) Uani 1 1 d . . . H37C H 0.4467 0.4015 0.5337 0.099 Uiso 1 1 calc R . . H37D H 0.5358 0.3736 0.5381 0.099 Uiso 1 1 calc R . . C38B C 0.4577(6) 0.3042(4) 0.5597(3) 0.120(4) Uani 1 1 d . . . H38C H 0.4005 0.2906 0.5500 0.144 Uiso 1 1 calc R . . H38D H 0.4892 0.2620 0.5538 0.144 Uiso 1 1 calc R . . C39B C 0.4663(4) 0.3136(4) 0.6089(3) 0.091(3) Uani 1 1 d . . . H39C H 0.4352 0.3561 0.6145 0.109 Uiso 1 1 calc R . . H39D H 0.5236 0.3270 0.6184 0.109 Uiso 1 1 calc R . . C40B C 0.4453(6) 0.2598(4) 0.6411(3) 0.115(4) Uani 1 1 d . . . H40C H 0.3876 0.2473 0.6322 0.138 Uiso 1 1 calc R . . H40D H 0.4752 0.2167 0.6350 0.138 Uiso 1 1 calc R . . C41B C 0.4558(5) 0.2690(4) 0.6887(3) 0.100(3) Uani 1 1 d . . . H41C H 0.4243 0.3109 0.6951 0.121 Uiso 1 1 calc R . . H41D H 0.5131 0.2829 0.6976 0.121 Uiso 1 1 calc R . . C42B C 0.4365(5) 0.2135(4) 0.7201(3) 0.097(3) Uani 1 1 d . . . H42C H 0.3785 0.2014 0.7122 0.116 Uiso 1 1 calc R . . H42D H 0.4658 0.1708 0.7126 0.116 Uiso 1 1 calc R . . C43B C 0.4503(6) 0.2214(5) 0.7685(3) 0.149(5) Uani 1 1 d . . . H43C H 0.4226 0.2651 0.7758 0.178 Uiso 1 1 calc R . . H43D H 0.5087 0.2321 0.7764 0.178 Uiso 1 1 calc R . . C44B C 0.4291(5) 0.1664(4) 0.8009(2) 0.102(3) Uani 1 1 d . . . H44D H 0.4462 0.1832 0.8322 0.153 Uiso 1 1 calc R . . H44E H 0.4563 0.1222 0.7955 0.153 Uiso 1 1 calc R . . H44F H 0.3708 0.1574 0.7965 0.153 Uiso 1 1 calc R . . C45B C 0.7779(6) 0.6558(5) 0.2035(3) 0.118(3) Uani 1 1 d . . . H45C H 0.7413 0.6963 0.2030 0.142 Uiso 1 1 calc R . . H45D H 0.8215 0.6687 0.1851 0.142 Uiso 1 1 calc R . . C46B C 0.8128(4) 0.6400(4) 0.2517(2) 0.084(3) Uani 1 1 d . . . H46C H 0.8406 0.6840 0.2651 0.101 Uiso 1 1 calc R . . H46D H 0.8541 0.6035 0.2507 0.101 Uiso 1 1 calc R . . C47B C 0.7542(5) 0.6139(4) 0.2834(2) 0.092(3) Uani 1 1 d . . . H47C H 0.7129 0.6503 0.2847 0.110 Uiso 1 1 calc R . . H47D H 0.7265 0.5696 0.2704 0.110 Uiso 1 1 calc R . . C48B C 0.7930(4) 0.5991(4) 0.3314(2) 0.079(3) Uani 1 1 d . . . H48C H 0.8163 0.6446 0.3453 0.095 Uiso 1 1 calc R . . H48D H 0.8379 0.5664 0.3297 0.095 Uiso 1 1 calc R . . C49B C 0.7368(4) 0.5665(4) 0.3627(2) 0.083(3) Uani 1 1 d . . . H49C H 0.6913 0.5987 0.3637 0.100 Uiso 1 1 calc R . . H49D H 0.7145 0.5206 0.3491 0.100 Uiso 1 1 calc R . . C50B C 0.7743(4) 0.5529(4) 0.4113(2) 0.072(2) Uani 1 1 d . . . H50C H 0.8210 0.5221 0.4103 0.086 Uiso 1 1 calc R . . H50D H 0.7949 0.5991 0.4253 0.086 Uiso 1 1 calc R . . C51B C 0.7196(5) 0.5184(4) 0.4420(2) 0.090(3) Uani 1 1 d . . . H51C H 0.7004 0.4712 0.4290 0.107 Uiso 1 1 calc R . . H51D H 0.6721 0.5483 0.4427 0.107 Uiso 1 1 calc R . . C52B C 0.7599(4) 0.5084(4) 0.4905(2) 0.074(2) Uani 1 1 d . . . H52C H 0.8077 0.4788 0.4898 0.089 Uiso 1 1 calc R . . H52D H 0.7788 0.5556 0.5036 0.089 Uiso 1 1 calc R . . C53B C 0.7051(4) 0.4733(4) 0.5212(2) 0.081(3) Uani 1 1 d . . . H53C H 0.6868 0.4259 0.5083 0.097 Uiso 1 1 calc R . . H53D H 0.6570 0.5027 0.5214 0.097 Uiso 1 1 calc R . . C54B C 0.7440(4) 0.4638(4) 0.5699(2) 0.079(3) Uani 1 1 d . . . H54C H 0.7925 0.4350 0.5695 0.095 Uiso 1 1 calc R . . H54D H 0.7620 0.5114 0.5827 0.095 Uiso 1 1 calc R . . C55B C 0.6906(4) 0.4283(4) 0.6013(2) 0.080(3) Uani 1 1 d . . . H55C H 0.6726 0.3808 0.5884 0.096 Uiso 1 1 calc R . . H55D H 0.6422 0.4572 0.6017 0.096 Uiso 1 1 calc R . . C56B C 0.7296(4) 0.4185(4) 0.6506(2) 0.072(2) Uani 1 1 d . . . H56C H 0.7775 0.3889 0.6504 0.087 Uiso 1 1 calc R . . H56D H 0.7484 0.4659 0.6634 0.087 Uiso 1 1 calc R . . C57B C 0.6745(4) 0.3837(4) 0.6821(3) 0.085(3) Uani 1 1 d . . . H57C H 0.6268 0.4134 0.6828 0.102 Uiso 1 1 calc R . . H57D H 0.6554 0.3363 0.6694 0.102 Uiso 1 1 calc R . . C58B C 0.7156(4) 0.3745(4) 0.7305(2) 0.084(3) Uani 1 1 d . . . H58C H 0.7627 0.3441 0.7297 0.101 Uiso 1 1 calc R . . H58D H 0.7357 0.4218 0.7428 0.101 Uiso 1 1 calc R . . C59B C 0.6626(5) 0.3418(4) 0.7622(3) 0.098(3) Uani 1 1 d . . . H59C H 0.6410 0.2953 0.7492 0.117 Uiso 1 1 calc R . . H59D H 0.6164 0.3731 0.7636 0.117 Uiso 1 1 calc R . . C60B C 0.7025(5) 0.3301(4) 0.8097(3) 0.108(3) Uani 1 1 d . . . H60D H 0.6639 0.3073 0.8278 0.161 Uiso 1 1 calc R . . H60E H 0.7214 0.3761 0.8237 0.161 Uiso 1 1 calc R . . H60F H 0.7484 0.2991 0.8088 0.161 Uiso 1 1 calc R . . C61B C 0.7664(6) 0.4273(6) 0.2114(3) 0.168(6) Uani 1 1 d . . . H61C H 0.8257 0.4300 0.2126 0.202 Uiso 1 1 calc R . . H61D H 0.7500 0.4732 0.2235 0.202 Uiso 1 1 calc R . . C62B C 0.7472(5) 0.3735(5) 0.2409(3) 0.110(3) Uani 1 1 d . . . H62C H 0.7698 0.3287 0.2309 0.132 Uiso 1 1 calc R . . H62D H 0.6880 0.3666 0.2367 0.132 Uiso 1 1 calc R . . C63B C 0.7738(5) 0.3825(5) 0.2904(3) 0.107(3) Uani 1 1 d . . . H63C H 0.8334 0.3846 0.2943 0.129 Uiso 1 1 calc R . . H63D H 0.7566 0.4302 0.2990 0.129 Uiso 1 1 calc R . . C64B C 0.7513(6) 0.3352(5) 0.3228(3) 0.137(4) Uani 1 1 d . . . H64C H 0.7719 0.2885 0.3145 0.164 Uiso 1 1 calc R . . H64D H 0.6920 0.3305 0.3163 0.164 Uiso 1 1 calc R . . C65B C 0.7685(5) 0.3396(5) 0.3715(3) 0.102(3) Uani 1 1 d . . . H65C H 0.8279 0.3421 0.3781 0.122 Uiso 1 1 calc R . . H65D H 0.7499 0.3871 0.3798 0.122 Uiso 1 1 calc R . . C66B C 0.7428(7) 0.2923(5) 0.4037(3) 0.145(5) Uani 1 1 d . . . H66C H 0.6835 0.2891 0.3963 0.173 Uiso 1 1 calc R . . H66D H 0.7623 0.2452 0.3954 0.173 Uiso 1 1 calc R . . C67B C 0.7569(5) 0.2952(5) 0.4514(3) 0.094(3) Uani 1 1 d . . . H67C H 0.8161 0.3000 0.4589 0.113 Uiso 1 1 calc R . . H67D H 0.7357 0.3415 0.4598 0.113 Uiso 1 1 calc R . . C68B C 0.7327(7) 0.2466(5) 0.4832(3) 0.156(5) Uani 1 1 d . . . H68C H 0.7563 0.2008 0.4756 0.187 Uiso 1 1 calc R . . H68D H 0.6739 0.2399 0.4746 0.187 Uiso 1 1 calc R . . C69B C 0.7435(5) 0.2498(5) 0.5311(3) 0.107(4) Uani 1 1 d . . . H69C H 0.7217 0.2964 0.5383 0.129 Uiso 1 1 calc R . . H69D H 0.8025 0.2551 0.5394 0.129 Uiso 1 1 calc R . . C70B C 0.7183(6) 0.2024(5) 0.5647(4) 0.142(5) Uani 1 1 d . . . H70C H 0.6590 0.1993 0.5574 0.171 Uiso 1 1 calc R . . H70D H 0.7373 0.1552 0.5563 0.171 Uiso 1 1 calc R . . C71B C 0.7318(5) 0.2036(5) 0.6129(3) 0.105(3) Uani 1 1 d . . . H71C H 0.7170 0.2522 0.6213 0.127 Uiso 1 1 calc R . . H71D H 0.7911 0.2025 0.6203 0.127 Uiso 1 1 calc R . . C72B C 0.7017(6) 0.1578(5) 0.6466(3) 0.126(4) Uani 1 1 d . . . H72C H 0.6425 0.1606 0.6404 0.152 Uiso 1 1 calc R . . H72D H 0.7143 0.1088 0.6377 0.152 Uiso 1 1 calc R . . C73B C 0.7189(5) 0.1596(5) 0.6936(3) 0.110(4) Uani 1 1 d . . . H73C H 0.7038 0.2077 0.7028 0.132 Uiso 1 1 calc R . . H73D H 0.7783 0.1588 0.6999 0.132 Uiso 1 1 calc R . . C74B C 0.6906(6) 0.1125(5) 0.7252(3) 0.130(4) Uani 1 1 d . . . H74C H 0.6313 0.1113 0.7176 0.156 Uiso 1 1 calc R . . H74D H 0.7082 0.0648 0.7168 0.156 Uiso 1 1 calc R . . C75B C 0.7042(5) 0.1149(5) 0.7723(3) 0.117(4) Uani 1 1 d . . . H75C H 0.6884 0.1633 0.7806 0.141 Uiso 1 1 calc R . . H75D H 0.7635 0.1145 0.7799 0.141 Uiso 1 1 calc R . . C76B C 0.6737(5) 0.0681(4) 0.8051(3) 0.124(4) Uani 1 1 d . . . H76D H 0.6933 0.0852 0.8360 0.187 Uiso 1 1 calc R . . H76E H 0.6924 0.0196 0.8010 0.187 Uiso 1 1 calc R . . H76F H 0.6148 0.0675 0.8004 0.187 Uiso 1 1 calc R . . C77B C 0.5115(6) 0.2730(5) 0.1861(4) 0.142(4) Uani 1 1 d . . . H77C H 0.5172 0.2290 0.1683 0.170 Uiso 1 1 calc R . . H77D H 0.4537 0.2837 0.1842 0.170 Uiso 1 1 calc R . . C78B C 0.5507(6) 0.2646(5) 0.2379(3) 0.133(4) Uani 1 1 d . . . H78C H 0.6009 0.2380 0.2381 0.159 Uiso 1 1 calc R . . H78D H 0.5662 0.3130 0.2503 0.159 Uiso 1 1 calc R . . C79B C 0.5017(5) 0.2286(4) 0.2695(3) 0.094(3) Uani 1 1 d . . . H79C H 0.4855 0.1804 0.2571 0.113 Uiso 1 1 calc R . . H79D H 0.4520 0.2556 0.2701 0.113 Uiso 1 1 calc R . . C80B C 0.5413(5) 0.2207(4) 0.3180(3) 0.093(3) Uani 1 1 d . . . H80C H 0.5903 0.1927 0.3174 0.112 Uiso 1 1 calc R . . H80D H 0.5588 0.2688 0.3301 0.112 Uiso 1 1 calc R . . C81B C 0.4921(5) 0.1862(4) 0.3504(3) 0.095(3) Uani 1 1 d . . . H81C H 0.4745 0.1382 0.3382 0.114 Uiso 1 1 calc R . . H81D H 0.4432 0.2143 0.3510 0.114 Uiso 1 1 calc R . . C82B C 0.5313(5) 0.1781(4) 0.3982(3) 0.094(3) Uani 1 1 d . . . H82C H 0.5488 0.2261 0.4104 0.112 Uiso 1 1 calc R . . H82D H 0.5802 0.1499 0.3976 0.112 Uiso 1 1 calc R . . C83B C 0.4805(5) 0.1430(4) 0.4305(3) 0.098(3) Uani 1 1 d . . . H83C H 0.4631 0.0950 0.4182 0.117 Uiso 1 1 calc R . . H83D H 0.4315 0.1711 0.4309 0.117 Uiso 1 1 calc R . . C84B C 0.5189(5) 0.1345(4) 0.4791(3) 0.088(3) Uani 1 1 d . . . H84C H 0.5361 0.1824 0.4916 0.106 Uiso 1 1 calc R . . H84D H 0.5679 0.1064 0.4789 0.106 Uiso 1 1 calc R . . C85B C 0.4670(5) 0.0988(4) 0.5113(3) 0.093(3) Uani 1 1 d . . . H85C H 0.4182 0.1271 0.5118 0.111 Uiso 1 1 calc R . . H85D H 0.4494 0.0510 0.4988 0.111 Uiso 1 1 calc R . . C86B C 0.5063(5) 0.0901(4) 0.5599(3) 0.086(3) Uani 1 1 d . . . H86C H 0.5552 0.0619 0.5595 0.103 Uiso 1 1 calc R . . H86D H 0.5235 0.1378 0.5727 0.103 Uiso 1 1 calc R . . C87B C 0.4532(5) 0.0539(4) 0.5910(3) 0.093(3) Uani 1 1 d . . . H87C H 0.4365 0.0060 0.5783 0.112 Uiso 1 1 calc R . . H87D H 0.4040 0.0819 0.5910 0.112 Uiso 1 1 calc R . . C88B C 0.4919(5) 0.0455(4) 0.6403(3) 0.088(3) Uani 1 1 d . . . H88C H 0.5409 0.0173 0.6402 0.105 Uiso 1 1 calc R . . H88D H 0.5091 0.0934 0.6528 0.105 Uiso 1 1 calc R . . C89B C 0.4394(5) 0.0100(4) 0.6719(3) 0.093(3) Uani 1 1 d . . . H89C H 0.3907 0.0385 0.6722 0.112 Uiso 1 1 calc R . . H89D H 0.4217 -0.0377 0.6592 0.112 Uiso 1 1 calc R . . C90B C 0.4779(5) 0.0011(4) 0.7200(3) 0.085(3) Uani 1 1 d . . . H90C H 0.4942 0.0487 0.7335 0.102 Uiso 1 1 calc R . . H90D H 0.5270 -0.0270 0.7201 0.102 Uiso 1 1 calc R . . C91B C 0.4217(5) -0.0359(5) 0.7484(3) 0.122(4) Uani 1 1 d . . . H91C H 0.3737 -0.0067 0.7494 0.147 Uiso 1 1 calc R . . H91D H 0.4036 -0.0826 0.7342 0.147 Uiso 1 1 calc R . . C92B C 0.4605(5) -0.0466(5) 0.7937(3) 0.146(4) Uani 1 1 d . . . H92D H 0.4232 -0.0717 0.8116 0.218 Uiso 1 1 calc R . . H92E H 0.4768 -0.0003 0.8081 0.218 Uiso 1 1 calc R . . H92F H 0.5082 -0.0753 0.7927 0.218 Uiso 1 1 calc R . . O01W O 0.2276(12) 0.3139(9) 0.0724(7) 0.228(8) Uiso 0.50 1 d P A 1 O02W O 0.3851(13) 0.8803(11) 0.0530(8) 0.296(10) Uiso 0.50 1 d P . 1 O03W O 0.1753(14) 0.7411(10) 0.0590(6) 0.210(8) Uiso 0.50 1 d P B 1 O04W O 0.3305(14) 0.2425(11) 0.0678(7) 0.247(9) Uiso 0.50 1 d P C 1 O05W O -0.0057(17) 0.6577(12) 0.0452(8) 0.354(12) Uiso 0.50 1 d P D 1 O06W O 0.5919(12) 0.1407(9) -0.0020(8) 0.258(8) Uiso 0.50 1 d P . 1 O07W O 0.1213(15) 0.3673(16) 0.0417(8) 0.304(12) Uiso 0.50 1 d P E 1 O08W O 0.2934(10) 0.8132(8) 0.0723(5) 0.186(6) Uiso 0.50 1 d P F 1 O09W O 0.4545(14) 0.1235(13) 0.0766(7) 0.272(9) Uiso 0.50 1 d P G 1 O10W O 0.1150(10) 0.5229(11) 0.0751(5) 0.232(7) Uiso 0.50 1 d P H 1 O01' O 0.2720(11) 0.2728(9) 0.0442(5) 0.187(6) Uiso 0.50 1 d P I 2 O02' O 0.3359(11) 0.8172(9) 0.0308(6) 0.198(6) Uiso 0.50 1 d P J 2 O03' O 0.0921(12) 0.7029(9) 0.0498(5) 0.200(6) Uiso 0.50 1 d P K 2 O04' O 0.3897(14) 0.1923(12) 0.0554(7) 0.289(10) Uiso 0.50 1 d P L 2 O05' O 0.0636(15) 0.6177(14) 0.0765(8) 0.326(11) Uiso 0.50 1 d P M 2 O06' O 0.5276(12) 0.1248(9) 0.0398(7) 0.257(8) Uiso 0.50 1 d P N 2 O07' O 0.1734(18) 0.3229(13) 0.0334(8) 0.305(12) Uiso 0.50 1 d P O 2 O08' O 0.2282(13) 0.7718(9) 0.0476(6) 0.201(8) Uiso 0.50 1 d P P 2 O09' O 0.4321(15) 0.0534(14) 0.0770(8) 0.354(13) Uiso 0.50 1 d P Q 2 O10' O 0.1375(12) 0.4414(15) 0.0636(7) 0.290(10) Uiso 0.50 1 d P R 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 0.092(5) 0.106(5) 0.062(4) 0.002(3) 0.009(3) -0.011(3) O2A 0.130(5) 0.102(5) 0.063(4) -0.004(3) -0.005(3) 0.039(4) O3A 0.098(5) 0.109(5) 0.050(4) -0.003(3) 0.011(3) 0.027(4) O4A 0.095(4) 0.097(4) 0.064(4) 0.007(3) 0.021(3) 0.033(3) C1A 0.089(8) 0.111(10) 0.073(7) -0.009(6) -0.003(6) -0.019(7) C2A 0.091(8) 0.061(7) 0.080(7) -0.010(6) -0.017(6) 0.007(6) C16A 0.071(7) 0.123(9) 0.069(6) 0.011(6) -0.002(5) 0.007(7) C17A 0.100(8) 0.179(12) 0.064(7) 0.025(7) 0.007(6) 0.009(8) C18A 0.114(10) 0.229(15) 0.055(6) 0.027(9) -0.009(6) -0.081(9) C19A 0.136(11) 0.153(10) 0.071(8) 0.020(7) -0.017(7) -0.028(9) C4A 0.121(10) 0.104(8) 0.060(7) 0.020(6) 0.013(6) 0.042(7) C5A 0.125(10) 0.092(8) 0.059(7) -0.002(6) -0.002(7) 0.025(7) C6A 0.141(10) 0.081(7) 0.075(7) 0.012(6) 0.000(7) 0.038(7) C20A 0.115(9) 0.070(7) 0.100(8) 0.011(6) 0.021(7) 0.019(6) C21A 0.088(8) 0.106(8) 0.084(7) -0.007(6) -0.027(7) -0.002(6) C22A 0.088(8) 0.122(8) 0.090(8) 0.036(7) 0.001(6) 0.022(6) C8A 0.091(8) 0.130(9) 0.069(7) 0.018(7) 0.011(5) 0.047(8) C9A 0.100(9) 0.091(8) 0.055(6) 0.000(6) 0.005(5) -0.007(7) C10A 0.083(8) 0.090(8) 0.071(6) 0.009(5) 0.018(6) -0.006(6) C23A 0.124(10) 0.140(9) 0.065(7) 0.008(6) 0.004(6) -0.047(9) C24A 0.112(10) 0.212(15) 0.058(6) 0.024(8) -0.002(6) -0.010(9) C25A 0.095(9) 0.210(14) 0.064(7) 0.014(7) -0.008(6) 0.041(9) C12A 0.115(9) 0.096(7) 0.049(6) -0.005(5) 0.026(6) 0.023(6) C13A 0.084(8) 0.108(8) 0.051(6) -0.004(6) -0.002(6) 0.012(6) C14A 0.092(8) 0.102(8) 0.058(6) -0.009(6) 0.015(6) 0.026(6) C26A 0.079(7) 0.161(9) 0.061(7) -0.019(6) 0.001(5) -0.016(6) C27A 0.115(9) 0.136(9) 0.076(6) 0.012(6) 0.030(7) -0.015(7) C28A 0.085(7) 0.117(8) 0.071(7) 0.007(6) 0.003(5) -0.005(6) C3A 0.142(9) 0.072(7) 0.082(6) 0.002(5) -0.023(6) 0.001(6) C7A 0.090(7) 0.132(9) 0.081(6) 0.025(6) 0.010(5) 0.054(7) C11A 0.108(7) 0.108(7) 0.055(5) 0.008(5) 0.017(5) 0.008(6) C15A 0.084(7) 0.097(7) 0.095(7) -0.002(6) -0.002(5) 0.007(6) C29A 0.102(7) 0.085(7) 0.053(6) -0.005(5) 0.009(5) -0.006(5) C30A 0.109(7) 0.085(7) 0.050(5) 0.007(5) 0.005(5) 0.016(5) C31A 0.076(6) 0.089(7) 0.084(7) 0.000(6) 0.007(5) 0.017(5) C32A 0.098(7) 0.089(7) 0.079(6) 0.004(6) -0.014(5) 0.036(5) C33A 0.089(7) 0.100(7) 0.057(6) -0.008(5) 0.013(5) 0.026(5) C34A 0.111(7) 0.090(7) 0.061(6) 0.004(5) 0.009(5) 0.036(6) C35A 0.100(7) 0.093(7) 0.059(6) 0.009(5) 0.013(5) 0.033(5) C36A 0.123(8) 0.094(7) 0.057(6) -0.017(5) 0.000(5) 0.044(6) C37A 0.107(7) 0.090(7) 0.063(6) -0.003(5) 0.006(5) 0.026(5) C38A 0.133(8) 0.093(7) 0.060(6) 0.007(5) 0.001(6) 0.042(6) C39A 0.132(8) 0.098(8) 0.046(5) 0.010(5) 0.019(5) 0.013(6) C40A 0.158(9) 0.093(8) 0.050(6) -0.005(5) -0.002(6) 0.036(6) C41A 0.141(9) 0.085(7) 0.070(6) 0.016(6) 0.018(6) 0.020(6) C42A 0.137(8) 0.087(7) 0.072(6) -0.005(6) 0.000(6) 0.026(6) C43A 0.167(10) 0.098(8) 0.069(6) -0.017(6) 0.029(6) -0.005(6) C44A 0.192(10) 0.113(8) 0.084(7) 0.030(6) 0.000(7) 0.026(7) C45A 0.185(11) 0.082(8) 0.109(8) -0.041(6) -0.013(7) 0.061(7) C46A 0.260(16) 0.133(11) 0.098(10) -0.042(8) 0.031(10) 0.066(10) C47A 0.132(10) 0.127(10) 0.092(9) -0.027(7) -0.001(7) 0.065(8) C48A 0.191(13) 0.154(11) 0.073(8) -0.038(7) -0.003(8) 0.079(9) C49A 0.109(10) 0.194(12) 0.075(8) -0.040(8) -0.009(7) 0.044(8) C50A 0.129(11) 0.149(11) 0.110(10) -0.062(8) 0.007(8) 0.050(8) C51A 0.111(10) 0.171(11) 0.092(9) -0.057(8) 0.006(7) 0.035(8) C52A 0.109(10) 0.163(11) 0.105(9) -0.060(8) 0.003(7) 0.043(8) C53A 0.119(11) 0.164(11) 0.096(9) -0.058(8) 0.002(8) 0.042(8) C54A 0.116(10) 0.159(11) 0.126(10) -0.044(9) 0.015(8) 0.061(8) C55A 0.112(10) 0.149(10) 0.101(9) -0.066(8) -0.016(7) 0.061(8) C56A 0.116(10) 0.151(10) 0.091(8) -0.052(7) -0.006(7) 0.056(8) C57A 0.103(9) 0.181(11) 0.107(9) -0.063(8) 0.005(7) 0.047(8) C58A 0.108(10) 0.125(10) 0.114(9) -0.056(8) -0.026(7) 0.055(8) C59A 0.133(12) 0.161(11) 0.135(11) -0.030(9) 0.013(9) 0.048(9) C60A 0.138(9) 0.153(9) 0.094(8) -0.028(7) -0.014(7) 0.034(7) C61A 0.103(7) 0.090(7) 0.061(6) 0.000(5) -0.009(5) 0.038(5) C62A 0.077(6) 0.095(7) 0.064(6) 0.021(5) 0.007(5) 0.036(5) C63A 0.096(7) 0.117(8) 0.056(6) 0.016(5) 0.010(5) 0.049(6) C64A 0.108(7) 0.130(8) 0.051(5) 0.018(5) 0.024(5) 0.067(6) C65A 0.094(7) 0.112(8) 0.069(6) 0.028(6) 0.016(5) 0.052(6) C66A 0.133(8) 0.127(8) 0.064(6) 0.017(6) 0.025(6) 0.078(6) C67A 0.102(7) 0.131(8) 0.050(5) 0.022(6) 0.018(5) 0.056(6) C68A 0.152(9) 0.151(9) 0.053(6) 0.036(6) 0.041(6) 0.086(7) C69A 0.095(7) 0.093(7) 0.066(6) 0.005(5) 0.013(5) 0.045(5) C70A 0.166(9) 0.119(8) 0.069(6) 0.036(6) 0.039(6) 0.091(7) C71A 0.110(7) 0.093(7) 0.059(6) -0.001(5) 0.023(5) 0.038(5) C72A 0.139(8) 0.107(8) 0.066(6) 0.024(6) 0.036(6) 0.072(6) C73A 0.116(7) 0.077(7) 0.064(6) 0.016(5) 0.033(5) 0.029(5) C74A 0.170(10) 0.097(8) 0.064(6) 0.017(6) 0.035(6) 0.042(6) C75A 0.110(7) 0.096(7) 0.086(7) 0.029(6) 0.017(6) 0.026(6) C76A 0.177(10) 0.126(9) 0.082(7) 0.025(6) 0.016(6) 0.036(7) C77A 0.100(7) 0.097(7) 0.094(7) 0.017(6) 0.024(6) 0.037(6) C78A 0.075(7) 0.100(7) 0.101(7) 0.026(6) 0.022(6) 0.024(5) C79A 0.079(7) 0.067(6) 0.079(6) -0.006(5) 0.003(5) 0.013(5) C80A 0.075(6) 0.054(6) 0.070(6) -0.007(5) 0.002(5) 0.010(4) C81A 0.071(6) 0.069(6) 0.063(6) 0.003(5) 0.001(5) 0.008(5) C82A 0.069(6) 0.078(7) 0.066(6) 0.000(5) 0.003(5) 0.008(5) C83A 0.063(6) 0.068(6) 0.071(6) -0.005(5) -0.020(5) 0.018(5) C84A 0.075(6) 0.065(6) 0.080(6) 0.004(5) 0.016(5) 0.029(5) C85A 0.068(6) 0.063(6) 0.076(6) 0.002(5) -0.014(5) 0.015(5) C86A 0.069(6) 0.081(7) 0.079(6) -0.004(5) 0.003(5) 0.014(5) C87A 0.069(6) 0.068(6) 0.080(6) 0.000(5) -0.003(5) 0.015(5) C88A 0.077(6) 0.075(6) 0.068(6) 0.006(5) 0.003(5) 0.022(5) C89A 0.067(6) 0.068(6) 0.073(6) -0.005(5) -0.004(5) 0.003(5) C90A 0.082(7) 0.077(7) 0.080(6) -0.013(5) -0.004(5) 0.016(5) C91A 0.065(6) 0.092(7) 0.082(6) -0.005(5) 0.005(5) 0.003(5) C92A 0.116(7) 0.098(7) 0.064(6) -0.003(5) -0.003(5) 0.008(5) O1B 0.088(4) 0.108(5) 0.070(4) -0.004(4) 0.011(3) -0.002(4) O2B 0.149(6) 0.157(6) 0.055(4) 0.005(4) 0.003(4) -0.058(5) O3B 0.087(5) 0.172(6) 0.069(4) -0.024(4) 0.017(4) -0.008(4) O4B 0.098(5) 0.135(6) 0.129(6) 0.027(5) 0.001(4) 0.017(4) C1B 0.118(10) 0.094(10) 0.110(9) 0.003(7) 0.038(8) 0.019(8) C2B 0.065(8) 0.108(10) 0.108(8) -0.012(7) 0.006(6) 0.007(7) C16B 0.058(7) 0.109(9) 0.153(9) 0.026(8) 0.013(6) 0.028(7) C17B 0.077(8) 0.172(13) 0.171(11) 0.035(9) 0.017(7) 0.024(8) C18B 0.118(11) 0.140(12) 0.176(11) 0.049(10) 0.010(9) 0.056(9) C19B 0.128(11) 0.118(9) 0.145(11) -0.005(8) 0.033(8) 0.016(10) C4B 0.079(8) 0.167(10) 0.081(8) 0.003(7) 0.012(6) -0.029(7) C5B 0.096(9) 0.142(10) 0.078(8) 0.014(7) -0.002(7) -0.045(7) C6B 0.108(9) 0.111(8) 0.068(7) -0.014(6) 0.020(6) -0.050(7) C20B 0.089(8) 0.123(8) 0.083(8) -0.007(6) 0.005(6) -0.016(6) C21B 0.098(8) 0.181(10) 0.073(6) 0.007(6) 0.008(7) 0.019(7) C22B 0.072(7) 0.237(12) 0.068(7) 0.020(7) 0.024(5) -0.010(7) C8B 0.144(12) 0.156(12) 0.062(7) 0.017(7) 0.004(8) 0.054(10) C9B 0.077(9) 0.219(15) 0.059(7) 0.019(8) -0.001(6) 0.064(9) C10B 0.083(10) 0.36(2) 0.105(11) 0.117(15) 0.000(8) 0.013(15) C23B 0.085(9) 0.43(3) 0.113(10) 0.091(13) 0.071(8) 0.063(11) C24B 0.31(2) 0.47(3) 0.118(11) 0.100(16) 0.120(14) 0.27(2) C25B 0.265(17) 0.326(16) 0.070(8) 0.028(9) 0.065(9) 0.239(15) C12B 0.127(10) 0.123(9) 0.092(8) -0.037(7) -0.021(8) 0.013(7) C13B 0.088(8) 0.121(9) 0.108(9) -0.042(8) -0.046(8) 0.033(7) C14B 0.090(9) 0.127(9) 0.106(9) -0.012(7) -0.021(7) -0.005(7) C26B 0.122(10) 0.160(10) 0.125(11) -0.031(9) -0.040(8) 0.057(8) C27B 0.163(12) 0.211(12) 0.104(8) -0.013(8) -0.063(9) 0.090(9) C28B 0.185(12) 0.176(11) 0.078(8) -0.039(7) -0.020(8) 0.077(9) C3B 0.126(9) 0.137(9) 0.094(7) 0.003(6) 0.048(7) -0.028(7) C7B 0.056(7) 0.324(19) 0.086(8) 0.098(11) -0.001(6) -0.014(10) C11B 0.152(11) 0.125(9) 0.098(8) -0.022(7) -0.019(7) 0.064(8) C15B 0.065(7) 0.125(9) 0.146(9) -0.035(7) -0.010(6) -0.010(6) C29B 0.120(8) 0.131(9) 0.086(7) -0.007(7) 0.048(6) -0.044(6) C30B 0.089(7) 0.094(7) 0.066(6) 0.003(6) 0.004(5) 0.015(5) C31B 0.077(7) 0.101(8) 0.095(7) -0.007(6) 0.035(6) -0.008(5) C32B 0.153(10) 0.095(8) 0.092(8) 0.021(7) -0.002(7) -0.002(6) C33B 0.059(6) 0.112(8) 0.073(6) -0.023(6) 0.012(5) 0.001(5) C34B 0.251(13) 0.073(8) 0.069(7) 0.029(6) 0.004(8) 0.012(7) C35B 0.056(6) 0.125(9) 0.066(6) 0.009(6) 0.018(5) 0.003(5) C36B 0.245(13) 0.079(8) 0.054(7) 0.004(6) -0.003(7) 0.041(7) C37B 0.064(6) 0.101(8) 0.084(7) -0.021(6) 0.022(5) -0.013(5) C38B 0.215(12) 0.078(8) 0.063(7) 0.002(6) -0.006(7) 0.021(7) C39B 0.069(6) 0.118(9) 0.087(7) -0.004(7) 0.021(5) -0.012(6) C40B 0.191(11) 0.088(8) 0.061(7) 0.014(6) -0.011(7) 0.037(7) C41B 0.087(7) 0.146(10) 0.074(7) -0.009(7) 0.042(6) -0.037(6) C42B 0.127(8) 0.101(8) 0.060(6) 0.011(6) -0.002(6) 0.040(6) C43B 0.184(11) 0.184(12) 0.083(8) -0.019(8) 0.059(8) -0.086(9) C44B 0.117(8) 0.105(8) 0.088(7) 0.010(6) 0.021(6) 0.039(6) C45B 0.147(10) 0.131(10) 0.065(7) -0.004(6) -0.019(6) -0.037(7) C46B 0.085(7) 0.100(7) 0.065(6) 0.001(5) 0.001(5) -0.010(5) C47B 0.101(8) 0.104(7) 0.066(6) 0.003(5) 0.001(6) -0.021(6) C48B 0.083(7) 0.087(7) 0.063(6) 0.002(5) -0.008(5) 0.002(5) C49B 0.079(7) 0.099(7) 0.069(6) 0.008(5) -0.001(5) 0.001(5) C50B 0.073(6) 0.075(6) 0.063(6) -0.005(5) -0.012(5) 0.014(5) C51B 0.099(8) 0.101(7) 0.069(6) 0.004(6) 0.014(6) 0.004(6) C52B 0.079(7) 0.074(6) 0.068(6) -0.001(5) 0.006(5) 0.007(5) C53B 0.094(7) 0.088(7) 0.057(6) 0.002(5) -0.001(5) 0.002(5) C54B 0.079(7) 0.084(7) 0.076(6) -0.001(5) 0.018(5) 0.005(5) C55B 0.082(7) 0.082(7) 0.077(6) -0.006(5) 0.010(5) 0.008(5) C56B 0.078(7) 0.070(6) 0.068(6) -0.008(5) 0.009(5) -0.002(5) C57B 0.092(7) 0.083(7) 0.079(7) -0.002(5) 0.003(6) 0.006(5) C58B 0.085(7) 0.101(7) 0.067(6) 0.001(5) 0.014(5) 0.006(5) C59B 0.091(7) 0.108(8) 0.095(7) 0.001(6) 0.012(6) 0.006(6) C60B 0.112(8) 0.127(8) 0.079(7) 0.015(6) -0.002(6) -0.009(6) C61B 0.151(11) 0.296(17) 0.057(7) -0.014(9) 0.038(7) -0.100(10) C62B 0.112(8) 0.131(10) 0.083(8) 0.003(7) -0.002(6) 0.027(7) C63B 0.105(8) 0.145(10) 0.074(7) -0.031(7) 0.033(6) -0.048(7) C64B 0.200(12) 0.102(9) 0.088(8) 0.016(7) -0.056(8) -0.002(8) C65B 0.087(7) 0.141(10) 0.081(7) -0.032(7) 0.034(6) -0.029(7) C66B 0.223(13) 0.102(10) 0.083(8) 0.009(7) -0.067(8) -0.036(8) C67B 0.075(7) 0.124(9) 0.093(8) -0.016(7) 0.045(6) -0.002(6) C68B 0.263(15) 0.103(10) 0.072(8) 0.006(7) -0.080(8) -0.037(8) C69B 0.087(7) 0.112(9) 0.137(10) -0.040(8) 0.072(7) -0.026(6) C70B 0.203(13) 0.076(8) 0.117(9) 0.011(7) -0.083(9) -0.054(7) C71B 0.072(7) 0.133(10) 0.121(9) -0.066(8) 0.055(7) -0.018(7) C72B 0.155(11) 0.088(8) 0.115(9) 0.034(7) -0.056(8) -0.046(7) C73B 0.093(8) 0.157(11) 0.088(8) -0.033(8) 0.049(7) -0.022(7) C74B 0.186(12) 0.101(9) 0.080(8) 0.036(7) -0.061(8) -0.028(7) C75B 0.116(9) 0.148(10) 0.091(8) -0.048(7) 0.038(7) -0.047(7) C76B 0.138(9) 0.124(9) 0.100(8) 0.035(7) -0.027(7) -0.013(7) C77B 0.112(10) 0.132(10) 0.173(11) 0.006(9) -0.020(8) 0.044(8) C78B 0.135(10) 0.186(11) 0.079(8) 0.038(7) 0.008(7) 0.063(8) C79B 0.113(8) 0.094(8) 0.070(7) -0.031(6) -0.008(6) 0.014(6) C80B 0.101(8) 0.089(7) 0.088(7) -0.002(6) -0.001(6) 0.018(6) C81B 0.101(8) 0.100(8) 0.079(7) -0.026(6) -0.006(6) 0.023(6) C82B 0.109(8) 0.081(7) 0.087(7) 0.000(6) -0.009(6) 0.018(6) C83B 0.110(8) 0.115(8) 0.071(7) -0.007(6) 0.011(6) 0.045(7) C84B 0.095(8) 0.065(7) 0.100(8) 0.005(6) -0.008(6) 0.017(5) C85B 0.100(8) 0.090(8) 0.087(7) -0.002(6) 0.003(6) 0.021(6) C86B 0.079(7) 0.069(7) 0.106(8) -0.004(6) -0.004(6) 0.023(5) C87B 0.099(8) 0.101(8) 0.081(7) -0.012(6) 0.006(6) 0.041(6) C88B 0.088(7) 0.074(7) 0.096(7) -0.001(6) -0.013(6) 0.022(5) C89B 0.081(7) 0.101(8) 0.102(8) -0.008(6) 0.019(6) 0.027(6) C90B 0.088(7) 0.075(7) 0.094(7) 0.018(6) 0.011(6) 0.028(5) C91B 0.115(9) 0.182(11) 0.069(7) 0.012(7) -0.006(6) 0.058(8) C92B 0.133(10) 0.120(9) 0.185(11) -0.036(8) 0.023(8) 0.026(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1A C2A 1.369(6) . ? O1A C29A 1.415(7) . ? O2A C5A 1.374(6) . ? O2A C45A 1.461(7) . ? O3A C9A 1.386(7) . ? O3A C61A 1.438(7) . ? O4A C13A 1.371(6) . ? O4A C77A 1.434(7) . ? C1A C2A 1.397 . ? C1A C19A 1.397 . ? C1A C3A 1.527(8) . ? C2A C16A 1.397 . ? C16A C17A 1.397 . ? C16A C15A 1.485(8) . ? C17A C18A 1.397 . ? C17A H17A 0.9500 . ? C18A C19A 1.397 . ? C18A H18A 0.9500 . ? C19A H19A 0.9500 . ? C4A C22A 1.396 . ? C4A C5A 1.396 . ? C4A C7A 1.519(8) . ? C5A C6A 1.396 . ? C6A C20A 1.396 . ? C6A C3A 1.591(9) . ? C20A C21A 1.396 . ? C20A H20A 0.9500 . ? C21A C22A 1.396 . ? C21A H21A 0.9500 . ? C22A H22A 0.9500 . ? C8A C25A 1.386 . ? C8A C9A 1.387 . ? C8A C7A 1.522(8) . ? C9A C10A 1.386 . ? C10A C23A 1.386 . ? C10A C11A 1.543(8) . ? C23A C24A 1.386 . ? C23A H23A 0.9500 . ? C24A C25A 1.386 . ? C24A H24A 0.9500 . ? C25A H25A 0.9500 . ? C12A C13A 1.385 . ? C12A C28A 1.385 . ? C12A C11A 1.569(8) . ? C13A C14A 1.386 . ? C14A C26A 1.386 . ? C14A C15A 1.496(8) . ? C26A C27A 1.385 . ? C26A H26A 0.9500 . ? C27A C28A 1.386 . ? C27A H27A 0.9500 . ? C28A H28A 0.9500 . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C7A H7AA 0.9900 . ? C7A H7AB 0.9900 . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C29A C30A 1.474(7) . ? C29A H29A 0.9900 . ? C29A H29B 0.9900 . ? C30A C31A 1.538(8) . ? C30A H30A 0.9900 . ? C30A H30B 0.9900 . ? C31A C32A 1.519(8) . ? C31A H31A 0.9900 . ? C31A H31B 0.9900 . ? C32A C33A 1.511(8) . ? C32A H32A 0.9900 . ? C32A H32B 0.9900 . ? C33A C34A 1.501(7) . ? C33A H33A 0.9900 . ? C33A H33B 0.9900 . ? C34A C35A 1.500(7) . ? C34A H34A 0.9900 . ? C34A H34B 0.9900 . ? C35A C36A 1.511(7) . ? C35A H35A 0.9900 . ? C35A H35B 0.9900 . ? C36A C37A 1.521(8) . ? C36A H36A 0.9900 . ? C36A H36B 0.9900 . ? C37A C38A 1.495(7) . ? C37A H37A 0.9900 . ? C37A H37B 0.9900 . ? C38A C39A 1.514(8) . ? C38A H38A 0.9900 . ? C38A H38B 0.9900 . ? C39A C40A 1.502(7) . ? C39A H39A 0.9900 . ? C39A H39B 0.9900 . ? C40A C41A 1.497(8) . ? C40A H40A 0.9900 . ? C40A H40B 0.9900 . ? C41A C42A 1.531(8) . ? C41A H41A 0.9900 . ? C41A H41B 0.9900 . ? C42A C43A 1.544(8) . ? C42A H42A 0.9900 . ? C42A H42B 0.9900 . ? C43A C44A 1.554(8) . ? C43A H43A 0.9900 . ? C43A H43B 0.9900 . ? C44A H44A 0.9800 . ? C44A H44B 0.9800 . ? C44A H44C 0.9800 . ? C45A C46A 1.511(10) . ? C45A H45A 0.9900 . ? C45A H45B 0.9900 . ? C46A C47A 1.451(11) . ? C46A H46A 0.9900 . ? C46A H46B 0.9900 . ? C47A C48A 1.492(10) . ? C47A H47A 0.9900 . ? C47A H47B 0.9900 . ? C48A C49A 1.493(11) . ? C48A H48A 0.9900 . ? C48A H48B 0.9900 . ? C49A C50A 1.470(10) . ? C49A H49A 0.9900 . ? C49A H49B 0.9900 . ? C50A C51A 1.457(10) . ? C50A H50A 0.9900 . ? C50A H50B 0.9900 . ? C51A C52A 1.465(11) . ? C51A H51A 0.9900 . ? C51A H51B 0.9900 . ? C52A C53A 1.467(11) . ? C52A H52A 0.9900 . ? C52A H52B 0.9900 . ? C53A C54A 1.499(11) . ? C53A H53A 0.9900 . ? C53A H53B 0.9900 . ? C54A C55A 1.482(11) . ? C54A H54A 0.9900 . ? C54A H54B 0.9900 . ? C55A C56A 1.504(10) . ? C55A H55A 0.9900 . ? C55A H55B 0.9900 . ? C56A C57A 1.470(10) . ? C56A H56A 0.9900 . ? C56A H56B 0.9900 . ? C57A C58A 1.513(10) . ? C57A H57A 0.9900 . ? C57A H57B 0.9900 . ? C58A C59A 1.486(10) . ? C58A H58A 0.9900 . ? C58A H58B 0.9900 . ? C59A C60A 1.504(10) . ? C59A H59A 0.9900 . ? C59A H59B 0.9900 . ? C60A H60A 0.9800 . ? C60A H60B 0.9800 . ? C60A H60C 0.9800 . ? C61A C62A 1.543(7) . ? C61A H61A 0.9900 . ? C61A H61B 0.9900 . ? C62A C63A 1.534(7) . ? C62A H62A 0.9900 . ? C62A H62B 0.9900 . ? C63A C64A 1.513(7) . ? C63A H63A 0.9900 . ? C63A H63B 0.9900 . ? C64A C65A 1.518(8) . ? C64A H64A 0.9900 . ? C64A H64B 0.9900 . ? C65A C66A 1.530(8) . ? C65A H65A 0.9900 . ? C65A H65B 0.9900 . ? C66A C67A 1.521(7) . ? C66A H66A 0.9900 . ? C66A H66B 0.9900 . ? C67A C68A 1.513(7) . ? C67A H67A 0.9900 . ? C67A H67B 0.9900 . ? C68A C69A 1.527(7) . ? C68A H68A 0.9900 . ? C68A H68B 0.9900 . ? C69A C70A 1.526(7) . ? C69A H69A 0.9900 . ? C69A H69B 0.9900 . ? C70A C71A 1.520(8) . ? C70A H70A 0.9900 . ? C70A H70B 0.9900 . ? C71A C72A 1.516(7) . ? C71A H71A 0.9900 . ? C71A H71B 0.9900 . ? C72A C73A 1.503(7) . ? C72A H72A 0.9900 . ? C72A H72B 0.9900 . ? C73A C74A 1.498(7) . ? C73A H73A 0.9900 . ? C73A H73B 0.9900 . ? C74A C75A 1.511(8) . ? C74A H74A 0.9900 . ? C74A H74B 0.9900 . ? C75A C76A 1.550(8) . ? C75A H75A 0.9900 . ? C75A H75B 0.9900 . ? C76A H76A 0.9800 . ? C76A H76B 0.9800 . ? C76A H76C 0.9800 . ? C77A C78A 1.516(8) . ? C77A H77A 0.9900 . ? C77A H77B 0.9900 . ? C78A C79A 1.556(8) . ? C78A H78A 0.9900 . ? C78A H78B 0.9900 . ? C79A C80A 1.522(8) . ? C79A H79A 0.9900 . ? C79A H79B 0.9900 . ? C80A C81A 1.526(7) . ? C80A H80A 0.9900 . ? C80A H80B 0.9900 . ? C81A C82A 1.518(8) . ? C81A H81A 0.9900 . ? C81A H81B 0.9900 . ? C82A C83A 1.510(7) . ? C82A H82A 0.9900 . ? C82A H82B 0.9900 . ? C83A C84A 1.521(8) . ? C83A H83A 0.9900 . ? C83A H83B 0.9900 . ? C84A C85A 1.537(8) . ? C84A H84A 0.9900 . ? C84A H84B 0.9900 . ? C85A C86A 1.527(8) . ? C85A H85A 0.9900 . ? C85A H85B 0.9900 . ? C86A C87A 1.522(8) . ? C86A H86A 0.9900 . ? C86A H86B 0.9900 . ? C87A C88A 1.522(8) . ? C87A H87A 0.9900 . ? C87A H87B 0.9900 . ? C88A C89A 1.532(8) . ? C88A H88A 0.9900 . ? C88A H88B 0.9900 . ? C89A C90A 1.537(8) . ? C89A H89A 0.9900 . ? C89A H89B 0.9900 . ? C90A C91A 1.499(8) . ? C90A H90A 0.9900 . ? C90A H90B 0.9900 . ? C91A C92A 1.539(8) . ? C91A H91A 0.9900 . ? C91A H91B 0.9900 . ? C92A H92A 0.9800 . ? C92A H92B 0.9800 . ? C92A H92C 0.9800 . ? O1B C2B 1.360(7) . ? O1B C29B 1.434(8) . ? O2B C5B 1.383(7) . ? O2B C45B 1.456(8) . ? O3B C9B 1.409(7) . ? O3B C61B 1.432(9) . ? O4B C13B 1.364(7) . ? O4B C77B 1.569(9) . ? C1B C19B 1.386 . ? C1B C2B 1.386 . ? C1B C3B 1.502(9) . ? C2B C16B 1.385 . ? C16B C17B 1.386 . ? C16B C15B 1.546(9) . ? C17B C18B 1.385 . ? C17B H17B 0.9500 . ? C18B C19B 1.386 . ? C18B H18B 0.9500 . ? C19B H19B 0.9500 . ? C4B C5B 1.402 . ? C4B C22B 1.402 . ? C4B C7B 1.544(10) . ? C5B C6B 1.402 . ? C6B C20B 1.402 . ? C6B C3B 1.535(9) . ? C20B C21B 1.402 . ? C20B H20B 0.9500 . ? C21B C22B 1.402 . ? C21B H21B 0.9500 . ? C22B H22B 0.9500 . ? C8B C25B 1.381 . ? C8B C9B 1.381 . ? C8B C11B 1.500(10) . ? C9B C10B 1.381 . ? C10B C23B 1.381 . ? C10B C7B 1.517(12) . ? C23B C24B 1.381 . ? C23B H23B 0.9500 . ? C24B C25B 1.381 . ? C24B H24B 0.9500 . ? C25B H25B 0.9500 . ? C12B C28B 1.398 . ? C12B C13B 1.398 . ? C12B C11B 1.597(9) . ? C13B C14B 1.398 . ? C14B C26B 1.398 . ? C14B C15B 1.509(9) . ? C26B C27B 1.398 . ? C26B H26B 0.9500 . ? C27B C28B 1.398 . ? C27B H27B 0.9500 . ? C28B H28B 0.9500 . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C7B H7BA 0.9900 . ? C7B H7BB 0.9900 . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C29B C30B 1.452(8) . ? C29B H29C 0.9900 . ? C29B H29D 0.9900 . ? C30B C31B 1.500(8) . ? C30B H30C 0.9900 . ? C30B H30D 0.9900 . ? C31B C32B 1.476(8) . ? C31B H31C 0.9900 . ? C31B H31D 0.9900 . ? C32B C33B 1.475(9) . ? C32B H32C 0.9900 . ? C32B H32D 0.9900 . ? C33B C34B 1.434(8) . ? C33B H33C 0.9900 . ? C33B H33D 0.9900 . ? C34B C35B 1.445(9) . ? C34B H34C 0.9900 . ? C34B H34D 0.9900 . ? C35B C36B 1.440(8) . ? C35B H35C 0.9900 . ? C35B H35D 0.9900 . ? C36B C37B 1.448(8) . ? C36B H36C 0.9900 . ? C36B H36D 0.9900 . ? C37B C38B 1.461(8) . ? C37B H37C 0.9900 . ? C37B H37D 0.9900 . ? C38B C39B 1.452(9) . ? C38B H38C 0.9900 . ? C38B H38D 0.9900 . ? C39B C40B 1.455(8) . ? C39B H39C 0.9900 . ? C39B H39D 0.9900 . ? C40B C41B 1.403(9) . ? C40B H40C 0.9900 . ? C40B H40D 0.9900 . ? C41B C42B 1.453(8) . ? C41B H41C 0.9900 . ? C41B H41D 0.9900 . ? C42B C43B 1.423(9) . ? C42B H42C 0.9900 . ? C42B H42D 0.9900 . ? C43B C44B 1.475(8) . ? C43B H43C 0.9900 . ? C43B H43D 0.9900 . ? C44B H44D 0.9800 . ? C44B H44E 0.9800 . ? C44B H44F 0.9800 . ? C45B C46B 1.501(8) . ? C45B H45C 0.9900 . ? C45B H45D 0.9900 . ? C46B C47B 1.515(8) . ? C46B H46C 0.9900 . ? C46B H46D 0.9900 . ? C47B C48B 1.512(8) . ? C47B H47C 0.9900 . ? C47B H47D 0.9900 . ? C48B C49B 1.521(8) . ? C48B H48C 0.9900 . ? C48B H48D 0.9900 . ? C49B C50B 1.516(8) . ? C49B H49C 0.9900 . ? C49B H49D 0.9900 . ? C50B C51B 1.503(8) . ? C50B H50C 0.9900 . ? C50B H50D 0.9900 . ? C51B C52B 1.519(8) . ? C51B H51C 0.9900 . ? C51B H51D 0.9900 . ? C52B C53B 1.511(8) . ? C52B H52C 0.9900 . ? C52B H52D 0.9900 . ? C53B C54B 1.513(8) . ? C53B H53C 0.9900 . ? C53B H53D 0.9900 . ? C54B C55B 1.512(8) . ? C54B H54C 0.9900 . ? C54B H54D 0.9900 . ? C55B C56B 1.530(8) . ? C55B H55C 0.9900 . ? C55B H55D 0.9900 . ? C56B C57B 1.528(8) . ? C56B H56C 0.9900 . ? C56B H56D 0.9900 . ? C57B C58B 1.518(8) . ? C57B H57C 0.9900 . ? C57B H57D 0.9900 . ? C58B C59B 1.492(8) . ? C58B H58C 0.9900 . ? C58B H58D 0.9900 . ? C59B C60B 1.495(8) . ? C59B H59C 0.9900 . ? C59B H59D 0.9900 . ? C60B H60D 0.9800 . ? C60B H60E 0.9800 . ? C60B H60F 0.9800 . ? C61B C62B 1.393(9) . ? C61B H61C 0.9900 . ? C61B H61D 0.9900 . ? C62B C63B 1.480(9) . ? C62B H62C 0.9900 . ? C62B H62D 0.9900 . ? C63B C64B 1.386(9) . ? C63B H63C 0.9900 . ? C63B H63D 0.9900 . ? C64B C65B 1.432(9) . ? C64B H64C 0.9900 . ? C64B H64D 0.9900 . ? C65B C66B 1.402(9) . ? C65B H65C 0.9900 . ? C65B H65D 0.9900 . ? C66B C67B 1.400(9) . ? C66B H66C 0.9900 . ? C66B H66D 0.9900 . ? C67B C68B 1.398(10) . ? C67B H67C 0.9900 . ? C67B H67D 0.9900 . ? C68B C69B 1.403(10) . ? C68B H68C 0.9900 . ? C68B H68D 0.9900 . ? C69B C70B 1.431(10) . ? C69B H69C 0.9900 . ? C69B H69D 0.9900 . ? C70B C71B 1.411(10) . ? C70B H70C 0.9900 . ? C70B H70D 0.9900 . ? C71B C72B 1.446(9) . ? C71B H71C 0.9900 . ? C71B H71D 0.9900 . ? C72B C73B 1.380(9) . ? C72B H72C 0.9900 . ? C72B H72D 0.9900 . ? C73B C74B 1.404(9) . ? C73B H73C 0.9900 . ? C73B H73D 0.9900 . ? C74B C75B 1.379(9) . ? C74B H74C 0.9900 . ? C74B H74D 0.9900 . ? C75B C76B 1.441(9) . ? C75B H75C 0.9900 . ? C75B H75D 0.9900 . ? C76B H76D 0.9800 . ? C76B H76E 0.9800 . ? C76B H76F 0.9800 . ? C77B C78B 1.597(10) . ? C77B H77C 0.9900 . ? C77B H77D 0.9900 . ? C78B C79B 1.474(9) . ? C78B H78C 0.9900 . ? C78B H78D 0.9900 . ? C79B C80B 1.508(9) . ? C79B H79C 0.9900 . ? C79B H79D 0.9900 . ? C80B C81B 1.479(9) . ? C80B H80C 0.9900 . ? C80B H80D 0.9900 . ? C81B C82B 1.488(9) . ? C81B H81C 0.9900 . ? C81B H81D 0.9900 . ? C82B C83B 1.501(9) . ? C82B H82C 0.9900 . ? C82B H82D 0.9900 . ? C83B C84B 1.506(9) . ? C83B H83C 0.9900 . ? C83B H83D 0.9900 . ? C84B C85B 1.513(8) . ? C84B H84C 0.9900 . ? C84B H84D 0.9900 . ? C85B C86B 1.511(9) . ? C85B H85C 0.9900 . ? C85B H85D 0.9900 . ? C86B C87B 1.509(9) . ? C86B H86C 0.9900 . ? C86B H86D 0.9900 . ? C87B C88B 1.525(8) . ? C87B H87C 0.9900 . ? C87B H87D 0.9900 . ? C88B C89B 1.507(8) . ? C88B H88C 0.9900 . ? C88B H88D 0.9900 . ? C89B C90B 1.495(9) . ? C89B H89C 0.9900 . ? C89B H89D 0.9900 . ? C90B C91B 1.498(9) . ? C90B H90C 0.9900 . ? C90B H90D 0.9900 . ? C91B C92B 1.430(9) . ? C91B H91C 0.9900 . ? C91B H91D 0.9900 . ? C92B H92D 0.9800 . ? C92B H92E 0.9800 . ? C92B H92F 0.9800 . ? O02W O06W 1.65(2) 2_665 ? O06W O02W 1.65(2) 2_665 ? 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 C2A O1A C29A 114.8(6) . . ? C5A O2A C45A 114.1(6) . . ? C9A O3A C61A 114.9(5) . . ? C13A O4A C77A 111.4(5) . . ? C2A C1A C19A 120.0 . . ? C2A C1A C3A 118.4(7) . . ? C19A C1A C3A 120.7(7) . . ? O1A C2A C16A 117.9(8) . . ? O1A C2A C1A 122.1(7) . . ? C16A C2A C1A 120.0 . . ? C2A C16A C17A 120.0 . . ? C2A C16A C15A 117.6(7) . . ? C17A C16A C15A 121.6(7) . . ? C18A C17A C16A 120.0 . . ? C18A C17A H17A 120.0 . . ? C16A C17A H17A 120.0 . . ? C19A C18A C17A 120.0 . . ? C19A C18A H18A 120.0 . . ? C17A C18A H18A 120.0 . . ? C18A C19A C1A 120.0 . . ? C18A C19A H19A 120.0 . . ? C1A C19A H19A 120.0 . . ? C22A C4A C5A 120.0 . . ? C22A C4A C7A 116.4(7) . . ? C5A C4A C7A 123.5(7) . . ? O2A C5A C6A 120.5(8) . . ? O2A C5A C4A 119.5(8) . . ? C6A C5A C4A 120.0 . . ? C20A C6A C5A 120.0 . . ? C20A C6A C3A 119.3(7) . . ? C5A C6A C3A 120.5(7) . . ? C21A C20A C6A 120.0 . . ? C21A C20A H20A 120.0 . . ? C6A C20A H20A 120.0 . . ? C20A C21A C22A 120.0 . . ? C20A C21A H21A 120.0 . . ? C22A C21A H21A 120.0 . . ? C21A C22A C4A 120.0 . . ? C21A C22A H22A 120.0 . . ? C4A C22A H22A 120.0 . . ? C25A C8A C9A 120.0 . . ? C25A C8A C7A 121.1(8) . . ? C9A C8A C7A 117.6(8) . . ? C10A C9A C8A 120.0 . . ? C10A C9A O3A 117.2(7) . . ? C8A C9A O3A 122.8(7) . . ? C23A C10A C9A 120.0 . . ? C23A C10A C11A 118.8(7) . . ? C9A C10A C11A 120.2(8) . . ? C10A C23A C24A 120.0 . . ? C10A C23A H23A 120.0 . . ? C24A C23A H23A 120.0 . . ? C25A C24A C23A 120.0 . . ? C25A C24A H24A 120.0 . . ? C23A C24A H24A 120.0 . . ? C24A C25A C8A 120.0 . . ? C24A C25A H25A 120.0 . . ? C8A C25A H25A 120.0 . . ? C13A C12A C28A 120.0 . . ? C13A C12A C11A 122.2(6) . . ? C28A C12A C11A 117.5(6) . . ? O4A C13A C12A 119.2(6) . . ? O4A C13A C14A 120.8(6) . . ? C12A C13A C14A 120.0 . . ? C13A C14A C26A 120.0 . . ? C13A C14A C15A 120.2(6) . . ? C26A C14A C15A 119.1(6) . . ? C27A C26A C14A 120.0 . . ? C27A C26A H26A 120.0 . . ? C14A C26A H26A 120.0 . . ? C26A C27A C28A 120.0 . . ? C26A C27A H27A 120.0 . . ? C28A C27A H27A 120.0 . . ? C12A C28A C27A 120.0 . . ? C12A C28A H28A 120.0 . . ? C27A C28A H28A 120.0 . . ? C1A C3A C6A 110.6(6) . . ? C1A C3A H3AA 109.5 . . ? C6A C3A H3AA 109.5 . . ? C1A C3A H3AB 109.5 . . ? C6A C3A H3AB 109.5 . . ? H3AA C3A H3AB 108.1 . . ? C4A C7A C8A 111.8(6) . . ? C4A C7A H7AA 109.3 . . ? C8A C7A H7AA 109.3 . . ? C4A C7A H7AB 109.3 . . ? C8A C7A H7AB 109.3 . . ? H7AA C7A H7AB 107.9 . . ? C10A C11A C12A 111.0(5) . . ? C10A C11A H11A 109.4 . . ? C12A C11A H11A 109.4 . . ? C10A C11A H11B 109.4 . . ? C12A C11A H11B 109.4 . . ? H11A C11A H11B 108.0 . . ? C16A C15A C14A 111.6(6) . . ? C16A C15A H15A 109.3 . . ? C14A C15A H15A 109.3 . . ? C16A C15A H15B 109.3 . . ? C14A C15A H15B 109.3 . . ? H15A C15A H15B 108.0 . . ? O1A C29A C30A 109.5(6) . . ? O1A C29A H29A 109.8 . . ? C30A C29A H29A 109.8 . . ? O1A C29A H29B 109.8 . . ? C30A C29A H29B 109.8 . . ? H29A C29A H29B 108.2 . . ? C29A C30A C31A 112.9(6) . . ? C29A C30A H30A 109.0 . . ? C31A C30A H30A 109.0 . . ? C29A C30A H30B 109.0 . . ? C31A C30A H30B 109.0 . . ? H30A C30A H30B 107.8 . . ? C32A C31A C30A 116.2(6) . . ? C32A C31A H31A 108.2 . . ? C30A C31A H31A 108.2 . . ? C32A C31A H31B 108.2 . . ? C30A C31A H31B 108.2 . . ? H31A C31A H31B 107.4 . . ? C33A C32A C31A 115.4(6) . . ? C33A C32A H32A 108.4 . . ? C31A C32A H32A 108.4 . . ? C33A C32A H32B 108.4 . . ? C31A C32A H32B 108.4 . . ? H32A C32A H32B 107.5 . . ? C34A C33A C32A 113.8(6) . . ? C34A C33A H33A 108.8 . . ? C32A C33A H33A 108.8 . . ? C34A C33A H33B 108.8 . . ? C32A C33A H33B 108.8 . . ? H33A C33A H33B 107.7 . . ? C35A C34A C33A 113.4(6) . . ? C35A C34A H34A 108.9 . . ? C33A C34A H34A 108.9 . . ? C35A C34A H34B 108.9 . . ? C33A C34A H34B 108.9 . . ? H34A C34A H34B 107.7 . . ? C34A C35A C36A 112.6(6) . . ? C34A C35A H35A 109.1 . . ? C36A C35A H35A 109.1 . . ? C34A C35A H35B 109.1 . . ? C36A C35A H35B 109.1 . . ? H35A C35A H35B 107.8 . . ? C35A C36A C37A 114.8(6) . . ? C35A C36A H36A 108.6 . . ? C37A C36A H36A 108.6 . . ? C35A C36A H36B 108.6 . . ? C37A C36A H36B 108.6 . . ? H36A C36A H36B 107.5 . . ? C38A C37A C36A 116.6(6) . . ? C38A C37A H37A 108.1 . . ? C36A C37A H37A 108.1 . . ? C38A C37A H37B 108.1 . . ? C36A C37A H37B 108.1 . . ? H37A C37A H37B 107.3 . . ? C37A C38A C39A 116.2(6) . . ? C37A C38A H38A 108.2 . . ? C39A C38A H38A 108.2 . . ? C37A C38A H38B 108.2 . . ? C39A C38A H38B 108.2 . . ? H38A C38A H38B 107.4 . . ? C40A C39A C38A 114.3(6) . . ? C40A C39A H39A 108.7 . . ? C38A C39A H39A 108.7 . . ? C40A C39A H39B 108.7 . . ? C38A C39A H39B 108.7 . . ? H39A C39A H39B 107.6 . . ? C41A C40A C39A 113.4(6) . . ? C41A C40A H40A 108.9 . . ? C39A C40A H40A 108.9 . . ? C41A C40A H40B 108.9 . . ? C39A C40A H40B 108.9 . . ? H40A C40A H40B 107.7 . . ? C40A C41A C42A 115.1(7) . . ? C40A C41A H41A 108.5 . . ? C42A C41A H41A 108.5 . . ? C40A C41A H41B 108.5 . . ? C42A C41A H41B 108.5 . . ? H41A C41A H41B 107.5 . . ? C41A C42A C43A 116.0(6) . . ? C41A C42A H42A 108.3 . . ? C43A C42A H42A 108.3 . . ? C41A C42A H42B 108.3 . . ? C43A C42A H42B 108.3 . . ? H42A C42A H42B 107.4 . . ? C42A C43A C44A 116.3(7) . . ? C42A C43A H43A 108.2 . . ? C44A C43A H43A 108.2 . . ? C42A C43A H43B 108.2 . . ? C44A C43A H43B 108.2 . . ? H43A C43A H43B 107.4 . . ? C43A C44A H44A 109.5 . . ? C43A C44A H44B 109.5 . . ? H44A C44A H44B 109.5 . . ? C43A C44A H44C 109.5 . . ? H44A C44A H44C 109.5 . . ? H44B C44A H44C 109.5 . . ? O2A C45A C46A 106.0(7) . . ? O2A C45A H45A 110.5 . . ? C46A C45A H45A 110.5 . . ? O2A C45A H45B 110.5 . . ? C46A C45A H45B 110.5 . . ? H45A C45A H45B 108.7 . . ? C47A C46A C45A 119.8(11) . . ? C47A C46A H46A 107.4 . . ? C45A C46A H46A 107.4 . . ? C47A C46A H46B 107.4 . . ? C45A C46A H46B 107.4 . . ? H46A C46A H46B 106.9 . . ? C46A C47A C48A 119.7(10) . . ? C46A C47A H47A 107.4 . . ? C48A C47A H47A 107.4 . . ? C46A C47A H47B 107.4 . . ? C48A C47A H47B 107.4 . . ? H47A C47A H47B 106.9 . . ? C47A C48A C49A 119.7(10) . . ? C47A C48A H48A 107.4 . . ? C49A C48A H48A 107.4 . . ? C47A C48A H48B 107.4 . . ? C49A C48A H48B 107.4 . . ? H48A C48A H48B 106.9 . . ? C50A C49A C48A 118.8(10) . . ? C50A C49A H49A 107.6 . . ? C48A C49A H49A 107.6 . . ? C50A C49A H49B 107.6 . . ? C48A C49A H49B 107.6 . . ? H49A C49A H49B 107.1 . . ? C51A C50A C49A 119.8(10) . . ? C51A C50A H50A 107.4 . . ? C49A C50A H50A 107.4 . . ? C51A C50A H50B 107.4 . . ? C49A C50A H50B 107.4 . . ? H50A C50A H50B 106.9 . . ? C50A C51A C52A 118.7(10) . . ? C50A C51A H51A 107.6 . . ? C52A C51A H51A 107.6 . . ? C50A C51A H51B 107.6 . . ? C52A C51A H51B 107.6 . . ? H51A C51A H51B 107.1 . . ? C51A C52A C53A 118.3(10) . . ? C51A C52A H52A 107.7 . . ? C53A C52A H52A 107.7 . . ? C51A C52A H52B 107.7 . . ? C53A C52A H52B 107.7 . . ? H52A C52A H52B 107.1 . . ? C52A C53A C54A 117.9(10) . . ? C52A C53A H53A 107.8 . . ? C54A C53A H53A 107.8 . . ? C52A C53A H53B 107.8 . . ? C54A C53A H53B 107.8 . . ? H53A C53A H53B 107.2 . . ? C55A C54A C53A 118.4(10) . . ? C55A C54A H54A 107.7 . . ? C53A C54A H54A 107.7 . . ? C55A C54A H54B 107.7 . . ? C53A C54A H54B 107.7 . . ? H54A C54A H54B 107.1 . . ? C54A C55A C56A 119.9(10) . . ? C54A C55A H55A 107.3 . . ? C56A C55A H55A 107.3 . . ? C54A C55A H55B 107.3 . . ? C56A C55A H55B 107.3 . . ? H55A C55A H55B 106.9 . . ? C57A C56A C55A 120.1(10) . . ? C57A C56A H56A 107.3 . . ? C55A C56A H56A 107.3 . . ? C57A C56A H56B 107.3 . . ? C55A C56A H56B 107.3 . . ? H56A C56A H56B 106.9 . . ? C56A C57A C58A 119.6(10) . . ? C56A C57A H57A 107.4 . . ? C58A C57A H57A 107.4 . . ? C56A C57A H57B 107.4 . . ? C58A C57A H57B 107.4 . . ? H57A C57A H57B 106.9 . . ? C59A C58A C57A 116.5(10) . . ? C59A C58A H58A 108.2 . . ? C57A C58A H58A 108.2 . . ? C59A C58A H58B 108.2 . . ? C57A C58A H58B 108.2 . . ? H58A C58A H58B 107.3 . . ? C58A C59A C60A 115.1(10) . . ? C58A C59A H59A 108.5 . . ? C60A C59A H59A 108.5 . . ? C58A C59A H59B 108.5 . . ? C60A C59A H59B 108.5 . . ? H59A C59A H59B 107.5 . . ? C59A C60A H60A 109.5 . . ? C59A C60A H60B 109.5 . . ? H60A C60A H60B 109.5 . . ? C59A C60A H60C 109.5 . . ? H60A C60A H60C 109.5 . . ? H60B C60A H60C 109.5 . . ? O3A C61A C62A 113.7(6) . . ? O3A C61A H61A 108.8 . . ? C62A C61A H61A 108.8 . . ? O3A C61A H61B 108.8 . . ? C62A C61A H61B 108.8 . . ? H61A C61A H61B 107.7 . . ? C63A C62A C61A 109.4(6) . . ? C63A C62A H62A 109.8 . . ? C61A C62A H62A 109.8 . . ? C63A C62A H62B 109.8 . . ? C61A C62A H62B 109.8 . . ? H62A C62A H62B 108.2 . . ? C64A C63A C62A 112.5(6) . . ? C64A C63A H63A 109.1 . . ? C62A C63A H63A 109.1 . . ? C64A C63A H63B 109.1 . . ? C62A C63A H63B 109.1 . . ? H63A C63A H63B 107.8 . . ? C63A C64A C65A 111.2(6) . . ? C63A C64A H64A 109.4 . . ? C65A C64A H64A 109.4 . . ? C63A C64A H64B 109.4 . . ? C65A C64A H64B 109.4 . . ? H64A C64A H64B 108.0 . . ? C64A C65A C66A 113.6(6) . . ? C64A C65A H65A 108.8 . . ? C66A C65A H65A 108.8 . . ? C64A C65A H65B 108.8 . . ? C66A C65A H65B 108.8 . . ? H65A C65A H65B 107.7 . . ? C67A C66A C65A 114.5(6) . . ? C67A C66A H66A 108.6 . . ? C65A C66A H66A 108.6 . . ? C67A C66A H66B 108.6 . . ? C65A C66A H66B 108.6 . . ? H66A C66A H66B 107.6 . . ? C68A C67A C66A 113.5(6) . . ? C68A C67A H67A 108.9 . . ? C66A C67A H67A 108.9 . . ? C68A C67A H67B 108.9 . . ? C66A C67A H67B 108.9 . . ? H67A C67A H67B 107.7 . . ? C67A C68A C69A 114.4(6) . . ? C67A C68A H68A 108.7 . . ? C69A C68A H68A 108.7 . . ? C67A C68A H68B 108.7 . . ? C69A C68A H68B 108.7 . . ? H68A C68A H68B 107.6 . . ? C70A C69A C68A 114.8(6) . . ? C70A C69A H69A 108.6 . . ? C68A C69A H69A 108.6 . . ? C70A C69A H69B 108.6 . . ? C68A C69A H69B 108.6 . . ? H69A C69A H69B 107.5 . . ? C71A C70A C69A 115.0(6) . . ? C71A C70A H70A 108.5 . . ? C69A C70A H70A 108.5 . . ? C71A C70A H70B 108.5 . . ? C69A C70A H70B 108.5 . . ? H70A C70A H70B 107.5 . . ? C72A C71A C70A 114.1(6) . . ? C72A C71A H71A 108.7 . . ? C70A C71A H71A 108.7 . . ? C72A C71A H71B 108.7 . . ? C70A C71A H71B 108.7 . . ? H71A C71A H71B 107.6 . . ? C73A C72A C71A 114.7(6) . . ? C73A C72A H72A 108.6 . . ? C71A C72A H72A 108.6 . . ? C73A C72A H72B 108.6 . . ? C71A C72A H72B 108.6 . . ? H72A C72A H72B 107.6 . . ? C74A C73A C72A 113.4(6) . . ? C74A C73A H73A 108.9 . . ? C72A C73A H73A 108.9 . . ? C74A C73A H73B 108.9 . . ? C72A C73A H73B 108.9 . . ? H73A C73A H73B 107.7 . . ? C73A C74A C75A 114.3(6) . . ? C73A C74A H74A 108.7 . . ? C75A C74A H74A 108.7 . . ? C73A C74A H74B 108.7 . . ? C75A C74A H74B 108.7 . . ? H74A C74A H74B 107.6 . . ? C74A C75A C76A 112.0(6) . . ? C74A C75A H75A 109.2 . . ? C76A C75A H75A 109.2 . . ? C74A C75A H75B 109.2 . . ? C76A C75A H75B 109.2 . . ? H75A C75A H75B 107.9 . . ? C75A C76A H76A 109.5 . . ? C75A C76A H76B 109.5 . . ? H76A C76A H76B 109.5 . . ? C75A C76A H76C 109.5 . . ? H76A C76A H76C 109.5 . . ? H76B C76A H76C 109.5 . . ? O4A C77A C78A 109.0(6) . . ? O4A C77A H77A 109.9 . . ? C78A C77A H77A 109.9 . . ? O4A C77A H77B 109.9 . . ? C78A C77A H77B 109.9 . . ? H77A C77A H77B 108.3 . . ? C77A C78A C79A 115.6(7) . . ? C77A C78A H78A 108.4 . . ? C79A C78A H78A 108.4 . . ? C77A C78A H78B 108.4 . . ? C79A C78A H78B 108.4 . . ? H78A C78A H78B 107.4 . . ? C80A C79A C78A 113.2(6) . . ? C80A C79A H79A 108.9 . . ? C78A C79A H79A 108.9 . . ? C80A C79A H79B 108.9 . . ? C78A C79A H79B 108.9 . . ? H79A C79A H79B 107.8 . . ? C79A C80A C81A 113.6(6) . . ? C79A C80A H80A 108.9 . . ? C81A C80A H80A 108.9 . . ? C79A C80A H80B 108.9 . . ? C81A C80A H80B 108.9 . . ? H80A C80A H80B 107.7 . . ? C82A C81A C80A 111.8(6) . . ? C82A C81A H81A 109.3 . . ? C80A C81A H81A 109.3 . . ? C82A C81A H81B 109.2 . . ? C80A C81A H81B 109.3 . . ? H81A C81A H81B 107.9 . . ? C83A C82A C81A 113.4(6) . . ? C83A C82A H82A 108.9 . . ? C81A C82A H82A 108.9 . . ? C83A C82A H82B 108.9 . . ? C81A C82A H82B 108.9 . . ? H82A C82A H82B 107.7 . . ? C82A C83A C84A 113.8(6) . . ? C82A C83A H83A 108.8 . . ? C84A C83A H83A 108.8 . . ? C82A C83A H83B 108.8 . . ? C84A C83A H83B 108.8 . . ? H83A C83A H83B 107.7 . . ? C83A C84A C85A 114.0(6) . . ? C83A C84A H84A 108.8 . . ? C85A C84A H84A 108.8 . . ? C83A C84A H84B 108.8 . . ? C85A C84A H84B 108.8 . . ? H84A C84A H84B 107.6 . . ? C86A C85A C84A 115.2(6) . . ? C86A C85A H85A 108.5 . . ? C84A C85A H85A 108.5 . . ? C86A C85A H85B 108.5 . . ? C84A C85A H85B 108.5 . . ? H85A C85A H85B 107.5 . . ? C87A C86A C85A 113.5(6) . . ? C87A C86A H86A 108.9 . . ? C85A C86A H86A 108.9 . . ? C87A C86A H86B 108.9 . . ? C85A C86A H86B 108.9 . . ? H86A C86A H86B 107.7 . . ? C86A C87A C88A 113.2(6) . . ? C86A C87A H87A 108.9 . . ? C88A C87A H87A 108.9 . . ? C86A C87A H87B 108.9 . . ? C88A C87A H87B 108.9 . . ? H87A C87A H87B 107.8 . . ? C87A C88A C89A 112.3(6) . . ? C87A C88A H88A 109.1 . . ? C89A C88A H88A 109.1 . . ? C87A C88A H88B 109.1 . . ? C89A C88A H88B 109.1 . . ? H88A C88A H88B 107.9 . . ? C88A C89A C90A 115.6(6) . . ? C88A C89A H89A 108.4 . . ? C90A C89A H89A 108.4 . . ? C88A C89A H89B 108.4 . . ? C90A C89A H89B 108.4 . . ? H89A C89A H89B 107.4 . . ? C91A C90A C89A 114.1(7) . . ? C91A C90A H90A 108.7 . . ? C89A C90A H90A 108.7 . . ? C91A C90A H90B 108.7 . . ? C89A C90A H90B 108.7 . . ? H90A C90A H90B 107.6 . . ? C90A C91A C92A 114.6(6) . . ? C90A C91A H91A 108.6 . . ? C92A C91A H91A 108.6 . . ? C90A C91A H91B 108.6 . . ? C92A C91A H91B 108.6 . . ? H91A C91A H91B 107.6 . . ? C91A C92A H92A 109.5 . . ? C91A C92A H92B 109.5 . . ? H92A C92A H92B 109.5 . . ? C91A C92A H92C 109.5 . . ? H92A C92A H92C 109.5 . . ? H92B C92A H92C 109.5 . . ? C2B O1B C29B 114.0(6) . . ? C5B O2B C45B 113.9(6) . . ? C9B O3B C61B 115.9(7) . . ? C13B O4B C77B 120.2(7) . . ? C19B C1B C2B 120.0 . . ? C19B C1B C3B 122.3(9) . . ? C2B C1B C3B 116.6(9) . . ? O1B C2B C16B 117.5(9) . . ? O1B C2B C1B 122.5(9) . . ? C16B C2B C1B 120.0 . . ? C2B C16B C17B 120.0 . . ? C2B C16B C15B 118.4(8) . . ? C17B C16B C15B 121.0(8) . . ? C18B C17B C16B 120.0 . . ? C18B C17B H17B 120.0 . . ? C16B C17B H17B 120.0 . . ? C17B C18B C19B 120.0 . . ? C17B C18B H18B 120.0 . . ? C19B C18B H18B 120.0 . . ? C18B C19B C1B 120.0 . . ? C18B C19B H19B 120.0 . . ? C1B C19B H19B 120.0 . . ? C5B C4B C22B 120.0 . . ? C5B C4B C7B 123.8(7) . . ? C22B C4B C7B 115.9(7) . . ? O2B C5B C4B 120.9(7) . . ? O2B C5B C6B 119.1(7) . . ? C4B C5B C6B 120.0 . . ? C20B C6B C5B 120.0 . . ? C20B C6B C3B 118.6(7) . . ? C5B C6B C3B 121.4(7) . . ? C6B C20B C21B 120.0 . . ? C6B C20B H20B 120.0 . . ? C21B C20B H20B 120.0 . . ? C22B C21B C20B 120.0 . . ? C22B C21B H21B 120.0 . . ? C20B C21B H21B 120.0 . . ? C21B C22B C4B 120.0 . . ? C21B C22B H22B 120.0 . . ? C4B C22B H22B 120.0 . . ? C25B C8B C9B 120.0 . . ? C25B C8B C11B 120.5(9) . . ? C9B C8B C11B 119.2(9) . . ? C10B C9B C8B 120.0 . . ? C10B C9B O3B 120.8(9) . . ? C8B C9B O3B 119.2(9) . . ? C23B C10B C9B 120.0 . . ? C23B C10B C7B 119.8(10) . . ? C9B C10B C7B 118.4(10) . . ? C10B C23B C24B 120.0 . . ? C10B C23B H23B 120.0 . . ? C24B C23B H23B 120.0 . . ? C23B C24B C25B 120.0 . . ? C23B C24B H24B 120.0 . . ? C25B C24B H24B 120.0 . . ? C8B C25B C24B 120.0 . . ? C8B C25B H25B 120.0 . . ? C24B C25B H25B 120.0 . . ? C28B C12B C13B 120.0 . . ? C28B C12B C11B 117.6(8) . . ? C13B C12B C11B 122.2(8) . . ? O4B C13B C14B 119.9(8) . . ? O4B C13B C12B 120.1(8) . . ? C14B C13B C12B 120.0 . . ? C26B C14B C13B 120.0 . . ? C26B C14B C15B 115.9(8) . . ? C13B C14B C15B 123.7(8) . . ? C14B C26B C27B 120.0 . . ? C14B C26B H26B 120.0 . . ? C27B C26B H26B 120.0 . . ? C28B C27B C26B 120.0 . . ? C28B C27B H27B 120.0 . . ? C26B C27B H27B 120.0 . . ? C12B C28B C27B 120.0 . . ? C12B C28B H28B 120.0 . . ? C27B C28B H28B 120.0 . . ? C1B C3B C6B 111.1(7) . . ? C1B C3B H3BA 109.4 . . ? C6B C3B H3BA 109.4 . . ? C1B C3B H3BB 109.4 . . ? C6B C3B H3BB 109.4 . . ? H3BA C3B H3BB 108.0 . . ? C10B C7B C4B 115.0(9) . . ? C10B C7B H7BA 108.5 . . ? C4B C7B H7BA 108.5 . . ? C10B C7B H7BB 108.5 . . ? C4B C7B H7BB 108.5 . . ? H7BA C7B H7BB 107.5 . . ? C8B C11B C12B 110.9(7) . . ? C8B C11B H11C 109.5 . . ? C12B C11B H11C 109.5 . . ? C8B C11B H11D 109.5 . . ? C12B C11B H11D 109.5 . . ? H11C C11B H11D 108.1 . . ? C14B C15B C16B 111.9(7) . . ? C14B C15B H15C 109.2 . . ? C16B C15B H15C 109.2 . . ? C14B C15B H15D 109.2 . . ? C16B C15B H15D 109.2 . . ? H15C C15B H15D 107.9 . . ? O1B C29B C30B 113.8(7) . . ? O1B C29B H29C 108.8 . . ? C30B C29B H29C 108.8 . . ? O1B C29B H29D 108.8 . . ? C30B C29B H29D 108.8 . . ? H29C C29B H29D 107.7 . . ? C29B C30B C31B 116.2(7) . . ? C29B C30B H30C 108.2 . . ? C31B C30B H30C 108.2 . . ? C29B C30B H30D 108.2 . . ? C31B C30B H30D 108.2 . . ? H30C C30B H30D 107.4 . . ? C32B C31B C30B 120.6(7) . . ? C32B C31B H31C 107.2 . . ? C30B C31B H31C 107.2 . . ? C32B C31B H31D 107.2 . . ? C30B C31B H31D 107.2 . . ? H31C C31B H31D 106.8 . . ? C33B C32B C31B 121.7(8) . . ? C33B C32B H32C 106.9 . . ? C31B C32B H32C 106.9 . . ? C33B C32B H32D 106.9 . . ? C31B C32B H32D 106.9 . . ? H32C C32B H32D 106.7 . . ? C34B C33B C32B 122.7(8) . . ? C34B C33B H33C 106.7 . . ? C32B C33B H33C 106.7 . . ? C34B C33B H33D 106.7 . . ? C32B C33B H33D 106.7 . . ? H33C C33B H33D 106.6 . . ? C33B C34B C35B 122.6(8) . . ? C33B C34B H34C 106.7 . . ? C35B C34B H34C 106.7 . . ? C33B C34B H34D 106.7 . . ? C35B C34B H34D 106.7 . . ? H34C C34B H34D 106.6 . . ? C36B C35B C34B 119.9(8) . . ? C36B C35B H35C 107.3 . . ? C34B C35B H35C 107.3 . . ? C36B C35B H35D 107.3 . . ? C34B C35B H35D 107.3 . . ? H35C C35B H35D 106.9 . . ? C35B C36B C37B 120.6(8) . . ? C35B C36B H36C 107.2 . . ? C37B C36B H36C 107.2 . . ? C35B C36B H36D 107.2 . . ? C37B C36B H36D 107.2 . . ? H36C C36B H36D 106.8 . . ? C36B C37B C38B 123.4(7) . . ? C36B C37B H37C 106.5 . . ? C38B C37B H37C 106.5 . . ? C36B C37B H37D 106.5 . . ? C38B C37B H37D 106.5 . . ? H37C C37B H37D 106.5 . . ? C39B C38B C37B 123.7(8) . . ? C39B C38B H38C 106.4 . . ? C37B C38B H38C 106.4 . . ? C39B C38B H38D 106.4 . . ? C37B C38B H38D 106.4 . . ? H38C C38B H38D 106.5 . . ? C38B C39B C40B 125.1(8) . . ? C38B C39B H39C 106.0 . . ? C40B C39B H39C 106.0 . . ? C38B C39B H39D 106.0 . . ? C40B C39B H39D 106.0 . . ? H39C C39B H39D 106.3 . . ? C41B C40B C39B 124.5(8) . . ? C41B C40B H40C 106.2 . . ? C39B C40B H40C 106.2 . . ? C41B C40B H40D 106.2 . . ? C39B C40B H40D 106.2 . . ? H40C C40B H40D 106.4 . . ? C40B C41B C42B 123.2(8) . . ? C40B C41B H41C 106.5 . . ? C42B C41B H41C 106.5 . . ? C40B C41B H41D 106.5 . . ? C42B C41B H41D 106.5 . . ? H41C C41B H41D 106.5 . . ? C43B C42B C41B 123.5(8) . . ? C43B C42B H42C 106.5 . . ? C41B C42B H42C 106.5 . . ? C43B C42B H42D 106.5 . . ? C41B C42B H42D 106.5 . . ? H42C C42B H42D 106.5 . . ? C42B C43B C44B 124.3(8) . . ? C42B C43B H43C 106.3 . . ? C44B C43B H43C 106.3 . . ? C42B C43B H43D 106.3 . . ? C44B C43B H43D 106.3 . . ? H43C C43B H43D 106.4 . . ? C43B C44B H44D 109.5 . . ? C43B C44B H44E 109.5 . . ? H44D C44B H44E 109.5 . . ? C43B C44B H44F 109.5 . . ? H44D C44B H44F 109.5 . . ? H44E C44B H44F 109.5 . . ? O2B C45B C46B 108.1(7) . . ? O2B C45B H45C 110.1 . . ? C46B C45B H45C 110.1 . . ? O2B C45B H45D 110.1 . . ? C46B C45B H45D 110.1 . . ? H45C C45B H45D 108.4 . . ? C45B C46B C47B 116.6(7) . . ? C45B C46B H46C 108.2 . . ? C47B C46B H46C 108.2 . . ? C45B C46B H46D 108.2 . . ? C47B C46B H46D 108.2 . . ? H46C C46B H46D 107.3 . . ? C48B C47B C46B 114.0(7) . . ? C48B C47B H47C 108.8 . . ? C46B C47B H47C 108.8 . . ? C48B C47B H47D 108.8 . . ? C46B C47B H47D 108.8 . . ? H47C C47B H47D 107.7 . . ? C47B C48B C49B 115.0(6) . . ? C47B C48B H48C 108.5 . . ? C49B C48B H48C 108.5 . . ? C47B C48B H48D 108.5 . . ? C49B C48B H48D 108.5 . . ? H48C C48B H48D 107.5 . . ? C50B C49B C48B 115.7(7) . . ? C50B C49B H49C 108.4 . . ? C48B C49B H49C 108.4 . . ? C50B C49B H49D 108.4 . . ? C48B C49B H49D 108.4 . . ? H49C C49B H49D 107.4 . . ? C51B C50B C49B 115.9(6) . . ? C51B C50B H50C 108.3 . . ? C49B C50B H50C 108.3 . . ? C51B C50B H50D 108.3 . . ? C49B C50B H50D 108.3 . . ? H50C C50B H50D 107.4 . . ? C50B C51B C52B 113.3(7) . . ? C50B C51B H51C 108.9 . . ? C52B C51B H51C 108.9 . . ? C50B C51B H51D 108.9 . . ? C52B C51B H51D 108.9 . . ? H51C C51B H51D 107.7 . . ? C53B C52B C51B 113.2(6) . . ? C53B C52B H52C 108.9 . . ? C51B C52B H52C 108.9 . . ? C53B C52B H52D 108.9 . . ? C51B C52B H52D 108.9 . . ? H52C C52B H52D 107.7 . . ? C52B C53B C54B 113.9(7) . . ? C52B C53B H53C 108.8 . . ? C54B C53B H53C 108.8 . . ? C52B C53B H53D 108.8 . . ? C54B C53B H53D 108.8 . . ? H53C C53B H53D 107.7 . . ? C55B C54B C53B 115.0(7) . . ? C55B C54B H54C 108.5 . . ? C53B C54B H54C 108.5 . . ? C55B C54B H54D 108.5 . . ? C53B C54B H54D 108.5 . . ? H54C C54B H54D 107.5 . . ? C54B C55B C56B 115.3(7) . . ? C54B C55B H55C 108.4 . . ? C56B C55B H55C 108.4 . . ? C54B C55B H55D 108.4 . . ? C56B C55B H55D 108.4 . . ? H55C C55B H55D 107.5 . . ? C57B C56B C55B 114.7(7) . . ? C57B C56B H56C 108.6 . . ? C55B C56B H56C 108.6 . . ? C57B C56B H56D 108.6 . . ? C55B C56B H56D 108.6 . . ? H56C C56B H56D 107.6 . . ? C58B C57B C56B 113.0(7) . . ? C58B C57B H57C 109.0 . . ? C56B C57B H57C 109.0 . . ? C58B C57B H57D 109.0 . . ? C56B C57B H57D 109.0 . . ? H57C C57B H57D 107.8 . . ? C59B C58B C57B 114.1(7) . . ? C59B C58B H58C 108.7 . . ? C57B C58B H58C 108.7 . . ? C59B C58B H58D 108.7 . . ? C57B C58B H58D 108.7 . . ? H58C C58B H58D 107.6 . . ? C58B C59B C60B 115.0(7) . . ? C58B C59B H59C 108.5 . . ? C60B C59B H59C 108.5 . . ? C58B C59B H59D 108.5 . . ? C60B C59B H59D 108.5 . . ? H59C C59B H59D 107.5 . . ? C59B C60B H60D 109.5 . . ? C59B C60B H60E 109.5 . . ? H60D C60B H60E 109.5 . . ? C59B C60B H60F 109.5 . . ? H60D C60B H60F 109.5 . . ? H60E C60B H60F 109.5 . . ? C62B C61B O3B 118.4(9) . . ? C62B C61B H61C 107.7 . . ? O3B C61B H61C 107.7 . . ? C62B C61B H61D 107.7 . . ? O3B C61B H61D 107.7 . . ? H61C C61B H61D 107.1 . . ? C61B C62B C63B 118.7(9) . . ? C61B C62B H62C 107.6 . . ? C63B C62B H62C 107.6 . . ? C61B C62B H62D 107.6 . . ? C63B C62B H62D 107.6 . . ? H62C C62B H62D 107.1 . . ? C64B C63B C62B 122.9(8) . . ? C64B C63B H63C 106.6 . . ? C62B C63B H63C 106.6 . . ? C64B C63B H63D 106.6 . . ? C62B C63B H63D 106.6 . . ? H63C C63B H63D 106.6 . . ? C63B C64B C65B 128.7(9) . . ? C63B C64B H64C 105.1 . . ? C65B C64B H64C 105.1 . . ? C63B C64B H64D 105.1 . . ? C65B C64B H64D 105.1 . . ? H64C C64B H64D 105.9 . . ? C66B C65B C64B 127.7(9) . . ? C66B C65B H65C 105.4 . . ? C64B C65B H65C 105.4 . . ? C66B C65B H65D 105.4 . . ? C64B C65B H65D 105.4 . . ? H65C C65B H65D 106.0 . . ? C67B C66B C65B 129.7(9) . . ? C67B C66B H66C 104.9 . . ? C65B C66B H66C 104.9 . . ? C67B C66B H66D 104.9 . . ? C65B C66B H66D 104.9 . . ? H66C C66B H66D 105.8 . . ? C68B C67B C66B 129.1(9) . . ? C68B C67B H67C 105.0 . . ? C66B C67B H67C 105.0 . . ? C68B C67B H67D 105.0 . . ? C66B C67B H67D 105.0 . . ? H67C C67B H67D 105.9 . . ? C67B C68B C69B 129.9(9) . . ? C67B C68B H68C 104.8 . . ? C69B C68B H68C 104.8 . . ? C67B C68B H68D 104.8 . . ? C69B C68B H68D 104.8 . . ? H68C C68B H68D 105.8 . . ? C68B C69B C70B 131.8(9) . . ? C68B C69B H69C 104.3 . . ? C70B C69B H69C 104.3 . . ? C68B C69B H69D 104.3 . . ? C70B C69B H69D 104.3 . . ? H69C C69B H69D 105.6 . . ? C71B C70B C69B 132.2(9) . . ? C71B C70B H70C 104.2 . . ? C69B C70B H70C 104.2 . . ? C71B C70B H70D 104.2 . . ? C69B C70B H70D 104.2 . . ? H70C C70B H70D 105.5 . . ? C70B C71B C72B 131.6(9) . . ? C70B C71B H71C 104.3 . . ? C72B C71B H71C 104.3 . . ? C70B C71B H71D 104.3 . . ? C72B C71B H71D 104.3 . . ? H71C C71B H71D 105.6 . . ? C73B C72B C71B 129.6(9) . . ? C73B C72B H72C 104.9 . . ? C71B C72B H72C 104.9 . . ? C73B C72B H72D 104.9 . . ? C71B C72B H72D 104.9 . . ? H72C C72B H72D 105.8 . . ? C72B C73B C74B 128.0(9) . . ? C72B C73B H73C 105.3 . . ? C74B C73B H73C 105.3 . . ? C72B C73B H73D 105.3 . . ? C74B C73B H73D 105.3 . . ? H73C C73B H73D 106.0 . . ? C75B C74B C73B 129.0(9) . . ? C75B C74B H74C 105.0 . . ? C73B C74B H74C 105.0 . . ? C75B C74B H74D 105.0 . . ? C73B C74B H74D 105.0 . . ? H74C C74B H74D 105.9 . . ? C74B C75B C76B 129.5(9) . . ? C74B C75B H75C 104.9 . . ? C76B C75B H75C 104.9 . . ? C74B C75B H75D 104.9 . . ? C76B C75B H75D 104.9 . . ? H75C C75B H75D 105.8 . . ? C75B C76B H76D 109.5 . . ? C75B C76B H76E 109.5 . . ? H76D C76B H76E 109.5 . . ? C75B C76B H76F 109.5 . . ? H76D C76B H76F 109.5 . . ? H76E C76B H76F 109.5 . . ? O4B C77B C78B 103.6(8) . . ? O4B C77B H77C 111.0 . . ? C78B C77B H77C 111.0 . . ? O4B C77B H77D 111.0 . . ? C78B C77B H77D 111.0 . . ? H77C C77B H77D 109.0 . . ? C79B C78B C77B 117.6(9) . . ? C79B C78B H78C 107.9 . . ? C77B C78B H78C 107.9 . . ? C79B C78B H78D 107.9 . . ? C77B C78B H78D 107.9 . . ? H78C C78B H78D 107.2 . . ? C78B C79B C80B 116.0(8) . . ? C78B C79B H79C 108.3 . . ? C80B C79B H79C 108.3 . . ? C78B C79B H79D 108.3 . . ? C80B C79B H79D 108.3 . . ? H79C C79B H79D 107.4 . . ? C81B C80B C79B 116.6(8) . . ? C81B C80B H80C 108.1 . . ? C79B C80B H80C 108.1 . . ? C81B C80B H80D 108.1 . . ? C79B C80B H80D 108.1 . . ? H80C C80B H80D 107.3 . . ? C80B C81B C82B 116.7(8) . . ? C80B C81B H81C 108.1 . . ? C82B C81B H81C 108.1 . . ? C80B C81B H81D 108.1 . . ? C82B C81B H81D 108.1 . . ? H81C C81B H81D 107.3 . . ? C81B C82B C83B 115.9(8) . . ? C81B C82B H82C 108.3 . . ? C83B C82B H82C 108.3 . . ? C81B C82B H82D 108.3 . . ? C83B C82B H82D 108.3 . . ? H82C C82B H82D 107.4 . . ? C82B C83B C84B 116.8(8) . . ? C82B C83B H83C 108.1 . . ? C84B C83B H83C 108.1 . . ? C82B C83B H83D 108.1 . . ? C84B C83B H83D 108.1 . . ? H83C C83B H83D 107.3 . . ? C83B C84B C85B 116.1(7) . . ? C83B C84B H84C 108.3 . . ? C85B C84B H84C 108.3 . . ? C83B C84B H84D 108.3 . . ? C85B C84B H84D 108.3 . . ? H84C C84B H84D 107.4 . . ? C86B C85B C84B 115.7(8) . . ? C86B C85B H85C 108.4 . . ? C84B C85B H85C 108.4 . . ? C86B C85B H85D 108.4 . . ? C84B C85B H85D 108.4 . . ? H85C C85B H85D 107.4 . . ? C87B C86B C85B 114.4(7) . . ? C87B C86B H86C 108.7 . . ? C85B C86B H86C 108.7 . . ? C87B C86B H86D 108.7 . . ? C85B C86B H86D 108.7 . . ? H86C C86B H86D 107.6 . . ? C86B C87B C88B 114.9(8) . . ? C86B C87B H87C 108.5 . . ? C88B C87B H87C 108.5 . . ? C86B C87B H87D 108.5 . . ? C88B C87B H87D 108.5 . . ? H87C C87B H87D 107.5 . . ? C89B C88B C87B 115.5(7) . . ? C89B C88B H88C 108.4 . . ? C87B C88B H88C 108.4 . . ? C89B C88B H88D 108.4 . . ? C87B C88B H88D 108.4 . . ? H88C C88B H88D 107.5 . . ? C90B C89B C88B 115.3(7) . . ? C90B C89B H89C 108.5 . . ? C88B C89B H89C 108.5 . . ? C90B C89B H89D 108.5 . . ? C88B C89B H89D 108.5 . . ? H89C C89B H89D 107.5 . . ? C89B C90B C91B 111.2(7) . . ? C89B C90B H90C 109.4 . . ? C91B C90B H90C 109.4 . . ? C89B C90B H90D 109.4 . . ? C91B C90B H90D 109.4 . . ? H90C C90B H90D 108.0 . . ? C92B C91B C90B 110.6(9) . . ? C92B C91B H91C 109.5 . . ? C90B C91B H91C 109.5 . . ? C92B C91B H91D 109.5 . . ? C90B C91B H91D 109.5 . . ? H91C C91B H91D 108.1 . . ? C91B C92B H92D 109.5 . . ? C91B C92B H92E 109.5 . . ? H92D C92B H92E 109.5 . . ? C91B C92B H92F 109.5 . . ? H92D C92B H92F 109.5 . . ? H92E C92B H92F 109.5 . . ? 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 C29A O1A C2A C16A -111.0(6) . . . . ? C29A O1A C2A C1A 68.5(7) . . . . ? C19A C1A C2A O1A -179.6(5) . . . . ? C3A C1A C2A O1A 11.1(6) . . . . ? C19A C1A C2A C16A 0.0 . . . . ? C3A C1A C2A C16A -169.4(6) . . . . ? O1A C2A C16A C17A 179.6(5) . . . . ? C1A C2A C16A C17A 0.0 . . . . ? O1A C2A C16A C15A -10.7(6) . . . . ? C1A C2A C16A C15A 169.7(6) . . . . ? C2A C16A C17A C18A 0.0 . . . . ? C15A C16A C17A C18A -169.3(6) . . . . ? C16A C17A C18A C19A 0.0 . . . . ? C17A C18A C19A C1A 0.0 . . . . ? C2A C1A C19A C18A 0.0 . . . . ? C3A C1A C19A C18A 169.1(6) . . . . ? C45A O2A C5A C6A -81.5(6) . . . . ? C45A O2A C5A C4A 98.7(6) . . . . ? C22A C4A C5A O2A 179.8(5) . . . . ? C7A C4A C5A O2A 3.9(6) . . . . ? C22A C4A C5A C6A 0.0 . . . . ? C7A C4A C5A C6A -175.9(5) . . . . ? O2A C5A C6A C20A -179.8(5) . . . . ? C4A C5A C6A C20A 0.0 . . . . ? O2A C5A C6A C3A -5.0(6) . . . . ? C4A C5A C6A C3A 174.8(5) . . . . ? C5A C6A C20A C21A 0.0 . . . . ? C3A C6A C20A C21A -174.8(5) . . . . ? C6A C20A C21A C22A 0.0 . . . . ? C20A C21A C22A C4A 0.0 . . . . ? C5A C4A C22A C21A 0.0 . . . . ? C7A C4A C22A C21A 176.2(5) . . . . ? C25A C8A C9A C10A 0.0 . . . . ? C7A C8A C9A C10A 167.2(6) . . . . ? C25A C8A C9A O3A 178.4(5) . . . . ? C7A C8A C9A O3A -14.4(6) . . . . ? C61A O3A C9A C10A 109.3(5) . . . . ? C61A O3A C9A C8A -69.1(6) . . . . ? C8A C9A C10A C23A 0.0 . . . . ? O3A C9A C10A C23A -178.5(5) . . . . ? C8A C9A C10A C11A -168.6(5) . . . . ? O3A C9A C10A C11A 12.9(6) . . . . ? C9A C10A C23A C24A 0.0 . . . . ? C11A C10A C23A C24A 168.8(5) . . . . ? C10A C23A C24A C25A 0.0 . . . . ? C23A C24A C25A C8A 0.0 . . . . ? C9A C8A C25A C24A 0.0 . . . . ? C7A C8A C25A C24A -166.7(6) . . . . ? C77A O4A C13A C12A -99.5(6) . . . . ? C77A O4A C13A C14A 80.0(6) . . . . ? C28A C12A C13A O4A 179.5(5) . . . . ? C11A C12A C13A O4A -6.3(6) . . . . ? C28A C12A C13A C14A 0.0 . . . . ? C11A C12A C13A C14A 174.1(5) . . . . ? O4A C13A C14A C26A -179.5(5) . . . . ? C12A C13A C14A C26A 0.0 . . . . ? O4A C13A C14A C15A 10.8(6) . . . . ? C12A C13A C14A C15A -169.7(5) . . . . ? C13A C14A C26A C27A 0.0 . . . . ? C15A C14A C26A C27A 169.8(5) . . . . ? C14A C26A C27A C28A 0.0 . . . . ? C13A C12A C28A C27A 0.0 . . . . ? C11A C12A C28A C27A -174.4(5) . . . . ? C26A C27A C28A C12A 0.0 . . . . ? C2A C1A C3A C6A 62.8(7) . . . . ? C19A C1A C3A C6A -106.5(6) . . . . ? C20A C6A C3A C1A 53.5(7) . . . . ? C5A C6A C3A C1A -121.3(6) . . . . ? C22A C4A C7A C8A -57.0(7) . . . . ? C5A C4A C7A C8A 119.0(6) . . . . ? C25A C8A C7A C4A 107.8(6) . . . . ? C9A C8A C7A C4A -59.2(7) . . . . ? C23A C10A C11A C12A -107.2(6) . . . . ? C9A C10A C11A C12A 61.5(6) . . . . ? C13A C12A C11A C10A -124.5(5) . . . . ? C28A C12A C11A C10A 49.7(7) . . . . ? C2A C16A C15A C14A -64.9(7) . . . . ? C17A C16A C15A C14A 104.7(6) . . . . ? C13A C14A C15A C16A 123.3(6) . . . . ? C26A C14A C15A C16A -46.5(8) . . . . ? C2A O1A C29A C30A 124.2(7) . . . . ? O1A C29A C30A C31A 162.0(6) . . . . ? C29A C30A C31A C32A -175.2(7) . . . . ? C30A C31A C32A C33A 175.4(7) . . . . ? C31A C32A C33A C34A -179.9(7) . . . . ? C32A C33A C34A C35A 178.0(7) . . . . ? C33A C34A C35A C36A 178.2(7) . . . . ? C34A C35A C36A C37A 178.7(7) . . . . ? C35A C36A C37A C38A 179.8(7) . . . . ? C36A C37A C38A C39A -179.2(7) . . . . ? C37A C38A C39A C40A 178.1(7) . . . . ? C38A C39A C40A C41A 176.8(7) . . . . ? C39A C40A C41A C42A 177.9(7) . . . . ? C40A C41A C42A C43A 178.8(7) . . . . ? C41A C42A C43A C44A 175.1(7) . . . . ? C5A O2A C45A C46A 169.9(8) . . . . ? O2A C45A C46A C47A 68.1(12) . . . . ? C45A C46A C47A C48A -171.7(8) . . . . ? C46A C47A C48A C49A -175.3(10) . . . . ? C47A C48A C49A C50A -175.8(8) . . . . ? C48A C49A C50A C51A -175.4(9) . . . . ? C49A C50A C51A C52A -177.0(9) . . . . ? C50A C51A C52A C53A 179.5(9) . . . . ? C51A C52A C53A C54A -178.4(9) . . . . ? C52A C53A C54A C55A -177.8(9) . . . . ? C53A C54A C55A C56A -178.9(8) . . . . ? C54A C55A C56A C57A -179.9(9) . . . . ? C55A C56A C57A C58A 179.4(8) . . . . ? C56A C57A C58A C59A 178.5(9) . . . . ? C57A C58A C59A C60A -179.8(8) . . . . ? C9A O3A C61A C62A -83.2(7) . . . . ? O3A C61A C62A C63A 178.4(6) . . . . ? C61A C62A C63A C64A 176.7(6) . . . . ? C62A C63A C64A C65A 179.7(7) . . . . ? C63A C64A C65A C66A 178.4(7) . . . . ? C64A C65A C66A C67A 178.2(7) . . . . ? C65A C66A C67A C68A 178.6(7) . . . . ? C66A C67A C68A C69A 178.5(7) . . . . ? C67A C68A C69A C70A -179.8(7) . . . . ? C68A C69A C70A C71A -179.6(7) . . . . ? C69A C70A C71A C72A 178.9(7) . . . . ? C70A C71A C72A C73A 178.7(7) . . . . ? C71A C72A C73A C74A 177.7(7) . . . . ? C72A C73A C74A C75A -177.5(7) . . . . ? C73A C74A C75A C76A 179.6(7) . . . . ? C13A O4A C77A C78A -166.5(6) . . . . ? O4A C77A C78A C79A -73.1(8) . . . . ? C77A C78A C79A C80A -175.8(6) . . . . ? C78A C79A C80A C81A 173.5(6) . . . . ? C79A C80A C81A C82A -177.0(6) . . . . ? C80A C81A C82A C83A 179.0(6) . . . . ? C81A C82A C83A C84A 178.7(6) . . . . ? C82A C83A C84A C85A 179.8(6) . . . . ? C83A C84A C85A C86A -179.5(6) . . . . ? C84A C85A C86A C87A -179.5(6) . . . . ? C85A C86A C87A C88A 178.8(6) . . . . ? C86A C87A C88A C89A 179.2(6) . . . . ? C87A C88A C89A C90A -179.6(6) . . . . ? C88A C89A C90A C91A 180.0(6) . . . . ? C89A C90A C91A C92A 179.5(6) . . . . ? C29B O1B C2B C16B -107.0(6) . . . . ? C29B O1B C2B C1B 71.2(7) . . . . ? C19B C1B C2B O1B -178.2(6) . . . . ? C3B C1B C2B O1B 13.3(7) . . . . ? C19B C1B C2B C16B 0.0 . . . . ? C3B C1B C2B C16B -168.4(6) . . . . ? O1B C2B C16B C17B 178.3(6) . . . . ? C1B C2B C16B C17B 0.0 . . . . ? O1B C2B C16B C15B -10.4(7) . . . . ? C1B C2B C16B C15B 171.3(6) . . . . ? C2B C16B C17B C18B 0.0 . . . . ? C15B C16B C17B C18B -171.1(6) . . . . ? C16B C17B C18B C19B 0.0 . . . . ? C17B C18B C19B C1B 0.0 . . . . ? C2B C1B C19B C18B 0.0 . . . . ? C3B C1B C19B C18B 167.8(7) . . . . ? C45B O2B C5B C4B 91.0(7) . . . . ? C45B O2B C5B C6B -90.6(7) . . . . ? C22B C4B C5B O2B 178.4(6) . . . . ? C7B C4B C5B O2B 5.2(7) . . . . ? C22B C4B C5B C6B 0.0 . . . . ? C7B C4B C5B C6B -173.2(7) . . . . ? O2B C5B C6B C20B -178.4(6) . . . . ? C4B C5B C6B C20B 0.0 . . . . ? O2B C5B C6B C3B -0.2(6) . . . . ? C4B C5B C6B C3B 178.2(6) . . . . ? C5B C6B C20B C21B 0.0 . . . . ? C3B C6B C20B C21B -178.3(6) . . . . ? C6B C20B C21B C22B 0.0 . . . . ? C20B C21B C22B C4B 0.0 . . . . ? C5B C4B C22B C21B 0.0 . . . . ? C7B C4B C22B C21B 173.7(6) . . . . ? C25B C8B C9B C10B 0.0 . . . . ? C11B C8B C9B C10B -173.5(7) . . . . ? C25B C8B C9B O3B -178.6(6) . . . . ? C11B C8B C9B O3B 7.9(8) . . . . ? C61B O3B C9B C10B -70.0(8) . . . . ? C61B O3B C9B C8B 108.5(8) . . . . ? C8B C9B C10B C23B 0.0 . . . . ? O3B C9B C10B C23B 178.6(6) . . . . ? C8B C9B C10B C7B 164.3(9) . . . . ? O3B C9B C10B C7B -17.1(8) . . . . ? C9B C10B C23B C24B 0.0 . . . . ? C7B C10B C23B C24B -164.1(9) . . . . ? C10B C23B C24B C25B 0.0 . . . . ? C9B C8B C25B C24B 0.0 . . . . ? C11B C8B C25B C24B 173.4(7) . . . . ? C23B C24B C25B C8B 0.0 . . . . ? C77B O4B C13B C14B 83.8(8) . . . . ? C77B O4B C13B C12B -99.4(7) . . . . ? C28B C12B C13B O4B -176.8(7) . . . . ? C11B C12B C13B O4B -2.7(8) . . . . ? C28B C12B C13B C14B 0.0 . . . . ? C11B C12B C13B C14B 174.1(7) . . . . ? O4B C13B C14B C26B 176.8(7) . . . . ? C12B C13B C14B C26B 0.0 . . . . ? O4B C13B C14B C15B 4.4(7) . . . . ? C12B C13B C14B C15B -172.4(7) . . . . ? C13B C14B C26B C27B 0.0 . . . . ? C15B C14B C26B C27B 173.0(6) . . . . ? C14B C26B C27B C28B 0.0 . . . . ? C13B C12B C28B C27B 0.0 . . . . ? C11B C12B C28B C27B -174.4(6) . . . . ? C26B C27B C28B C12B 0.0 . . . . ? C19B C1B C3B C6B -105.7(7) . . . . ? C2B C1B C3B C6B 62.5(7) . . . . ? C20B C6B C3B C1B 54.6(8) . . . . ? C5B C6B C3B C1B -123.7(7) . . . . ? C23B C10B C7B C4B 108.1(8) . . . . ? C9B C10B C7B C4B -56.3(10) . . . . ? C5B C4B C7B C10B 114.6(8) . . . . ? C22B C4B C7B C10B -58.8(9) . . . . ? C25B C8B C11B C12B -108.3(7) . . . . ? C9B C8B C11B C12B 65.1(8) . . . . ? C28B C12B C11B C8B 53.2(8) . . . . ? C13B C12B C11B C8B -121.1(7) . . . . ? C26B C14B C15B C16B -53.7(8) . . . . ? C13B C14B C15B C16B 119.0(7) . . . . ? C2B C16B C15B C14B -63.8(8) . . . . ? C17B C16B C15B C14B 107.4(7) . . . . ? C2B O1B C29B C30B 99.6(9) . . . . ? O1B C29B C30B C31B 172.8(6) . . . . ? C29B C30B C31B C32B -173.5(8) . . . . ? C30B C31B C32B C33B 177.6(7) . . . . ? C31B C32B C33B C34B -175.0(8) . . . . ? C32B C33B C34B C35B -179.3(8) . . . . ? C33B C34B C35B C36B -178.2(8) . . . . ? C34B C35B C36B C37B -177.8(8) . . . . ? C35B C36B C37B C38B -178.0(8) . . . . ? C36B C37B C38B C39B 179.3(8) . . . . ? C37B C38B C39B C40B 179.5(8) . . . . ? C38B C39B C40B C41B 178.4(9) . . . . ? C39B C40B C41B C42B -178.1(8) . . . . ? C40B C41B C42B C43B 177.1(9) . . . . ? C41B C42B C43B C44B 178.2(8) . . . . ? C5B O2B C45B C46B -159.7(7) . . . . ? O2B C45B C46B C47B -55.4(10) . . . . ? C45B C46B C47B C48B -179.9(7) . . . . ? C46B C47B C48B C49B -174.7(6) . . . . ? C47B C48B C49B C50B -178.7(7) . . . . ? C48B C49B C50B C51B -178.1(7) . . . . ? C49B C50B C51B C52B -178.2(6) . . . . ? C50B C51B C52B C53B -179.7(6) . . . . ? C51B C52B C53B C54B -179.2(6) . . . . ? C52B C53B C54B C55B -179.5(6) . . . . ? C53B C54B C55B C56B 180.0(6) . . . . ? C54B C55B C56B C57B 179.1(6) . . . . ? C55B C56B C57B C58B 179.6(6) . . . . ? C56B C57B C58B C59B 178.9(6) . . . . ? C57B C58B C59B C60B 178.1(7) . . . . ? C9B O3B C61B C62B -100.7(11) . . . . ? O3B C61B C62B C63B -172.9(8) . . . . ? C61B C62B C63B C64B 173.8(11) . . . . ? C62B C63B C64B C65B -175.9(9) . . . . ? C63B C64B C65B C66B 177.7(12) . . . . ? C64B C65B C66B C67B -178.8(11) . . . . ? C65B C66B C67B C68B -178.1(12) . . . . ? C66B C67B C68B C69B -177.2(12) . . . . ? C67B C68B C69B C70B 178.3(12) . . . . ? C68B C69B C70B C71B 176.8(12) . . . . ? C69B C70B C71B C72B 175.4(12) . . . . ? C70B C71B C72B C73B 177.5(12) . . . . ? C71B C72B C73B C74B -177.5(11) . . . . ? C72B C73B C74B C75B -177.0(12) . . . . ? C73B C74B C75B C76B 178.1(11) . . . . ? C13B O4B C77B C78B 165.4(7) . . . . ? O4B C77B C78B C79B 157.5(7) . . . . ? C77B C78B C79B C80B 179.0(7) . . . . ? C78B C79B C80B C81B 178.6(8) . . . . ? C79B C80B C81B C82B 179.8(7) . . . . ? C80B C81B C82B C83B -180.0(7) . . . . ? C81B C82B C83B C84B -179.8(7) . . . . ? C82B C83B C84B C85B -179.8(7) . . . . ? C83B C84B C85B C86B 179.5(7) . . . . ? C84B C85B C86B C87B -179.6(7) . . . . ? C85B C86B C87B C88B -179.4(7) . . . . ? C86B C87B C88B C89B 179.5(7) . . . . ? C87B C88B C89B C90B 179.4(7) . . . . ? C88B C89B C90B C91B -178.8(7) . . . . ? C89B C90B C91B C92B 177.6(8) . . . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.453 _refine_diff_density_min -0.228 _refine_diff_density_rms 0.059