Supplementary Material (ESI) for Organic & Biomolecular Chemistry This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_coden_Cambridge 177 loop_ _publ_author_name 'David Fox' _publ_contact_author_name 'David Fox' _publ_contact_author_address ; Department of Chemistry University of Cambridge University Chemical Laboratory Lensfield Road Cambridge CB2 1EW UNITED KINGDOM ; _publ_contact_author_email DJF34@CAM.AC.UK _publ_requested_journal 'Organic & Biomolecular Chemistry' _publ_section_title ; Episulfonium-ion mediated cyclic peptide and triazine synthesis ; data_sw0601 _database_code_depnum_ccdc_archive 'CCDC 607540' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H45 N3 O3 S3,0.5(H2 O)' _chemical_formula_sum 'C36 H46 N3 O3.50 S3' _chemical_formula_weight 672.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.2457(2) _cell_length_b 13.6867(3) _cell_length_c 22.7701(5) _cell_angle_alpha 83.977(1) _cell_angle_beta 80.763(1) _cell_angle_gamma 75.344(1) _cell_volume 3636.02(13) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 78940 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.229 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1436 _exptl_absorpt_coefficient_mu 0.243 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.868 _exptl_absorpt_correction_T_max 0.990 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; The -OH and water hydrogen atoms were all located in the final difference map and their positions were refined satisfactorily. ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method 'Thin slice \w and \f scans' _diffrn_reflns_number 39905 _diffrn_reflns_av_R_equivalents 0.0878 _diffrn_reflns_av_sigmaI/netI 0.1283 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.61 _diffrn_reflns_theta_max 27.48 _reflns_number_total 16301 _reflns_number_gt 8840 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V. 1998)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution 'SIR-92 (Altomare et al. 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1045P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16301 _refine_ls_number_parameters 856 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.1531 _refine_ls_R_factor_gt 0.0705 _refine_ls_wR_factor_ref 0.2067 _refine_ls_wR_factor_gt 0.1670 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.018 _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 S1_1 S 0.20064(7) 0.38537(8) 0.40016(4) 0.0289(2) Uani 1 1 d . . . S2_1 S 0.22720(8) 0.70386(8) 0.43622(4) 0.0309(2) Uani 1 1 d . . . S3_1 S 0.76186(8) 0.56665(8) 0.25484(4) 0.0346(3) Uani 1 1 d . . . O1_1 O 0.4670(2) 0.13604(19) 0.40693(11) 0.0273(6) Uani 1 1 d D . . H1_1 H 0.496(3) 0.151(3) 0.4403(12) 0.033 Uiso 1 1 d D . . O2_1 O 0.48321(19) 0.7980(2) 0.49096(10) 0.0255(6) Uani 1 1 d D . . H2_1 H 0.500(3) 0.838(2) 0.4556(11) 0.031 Uiso 1 1 d D . . O3_1 O 0.6292(2) 0.5551(2) 0.10321(11) 0.0361(7) Uani 1 1 d D . . H3_1 H 0.598(3) 0.495(2) 0.1172(17) 0.043 Uiso 1 1 d D . . N1_1 N 0.4371(2) 0.4776(2) 0.38827(12) 0.0239(7) Uani 1 1 d . . . N2_1 N 0.4883(2) 0.6183(2) 0.33054(13) 0.0262(7) Uani 1 1 d . . . N3_1 N 0.4749(2) 0.4759(2) 0.28309(12) 0.0249(7) Uani 1 1 d . . . C1_1 C 0.4427(3) 0.4349(3) 0.33697(15) 0.0251(8) Uani 1 1 d . . . C2_1 C 0.4588(3) 0.5695(3) 0.38242(15) 0.0220(8) Uani 1 1 d . . . C3_1 C 0.4994(3) 0.5656(3) 0.28233(15) 0.0259(8) Uani 1 1 d . . . C4_1 C 0.4156(3) 0.3334(3) 0.33924(15) 0.0265(8) Uani 1 1 d . . . H4A_1 H 0.4881 0.2812 0.3330 0.032 Uiso 1 1 calc R . . H4B_1 H 0.3733 0.3330 0.3057 0.032 Uiso 1 1 calc R . . C5_1 C 0.3453(3) 0.3035(3) 0.39742(15) 0.0242(8) Uani 1 1 d . . . H5_1 H 0.3795 0.3195 0.4312 0.029 Uiso 1 1 calc R . . C6_1 C 0.3482(3) 0.1901(3) 0.40505(15) 0.0255(8) Uani 1 1 d . . . C7_1 C 0.2785(3) 0.1640(3) 0.46321(17) 0.0327(9) Uani 1 1 d . . . H7A_1 H 0.2981 0.1948 0.4958 0.049 Uiso 1 1 calc R . . H7B_1 H 0.2952 0.0903 0.4711 0.049 Uiso 1 1 calc R . . H7C_1 H 0.1972 0.1900 0.4602 0.049 Uiso 1 1 calc R . . C8_1 C 0.3122(3) 0.1516(3) 0.35258(17) 0.0319(9) Uani 1 1 d . . . H8A_1 H 0.3667 0.1583 0.3167 0.048 Uiso 1 1 calc R . . H8B_1 H 0.2361 0.1915 0.3459 0.048 Uiso 1 1 calc R . . H8C_1 H 0.3106 0.0803 0.3613 0.048 Uiso 1 1 calc R . . C9_1 C 0.1627(3) 0.4024(3) 0.47810(16) 0.0279(8) Uani 1 1 d . . . C10_1 C 0.2268(3) 0.4460(3) 0.50798(16) 0.0280(8) Uani 1 1 d . . . H10_1 H 0.2923 0.4656 0.4871 0.034 Uiso 1 1 calc R . . C11_1 C 0.1949(3) 0.4610(3) 0.56841(17) 0.0330(9) Uani 1 1 d . . . H11_1 H 0.2394 0.4895 0.5892 0.040 Uiso 1 1 calc R . . C12_1 C 0.0974(3) 0.4339(3) 0.59801(18) 0.0358(10) Uani 1 1 d . . . H12_1 H 0.0747 0.4447 0.6392 0.043 Uiso 1 1 calc R . . C13_1 C 0.0336(3) 0.3917(3) 0.56836(18) 0.0364(10) Uani 1 1 d . . . H13_1 H -0.0328 0.3734 0.5891 0.044 Uiso 1 1 calc R . . C14_1 C 0.0654(3) 0.3755(3) 0.50847(17) 0.0320(9) Uani 1 1 d . . . H14_1 H 0.0211 0.3462 0.4881 0.038 Uiso 1 1 calc R . . C15_1 C 0.4522(3) 0.6205(3) 0.43847(15) 0.0250(8) Uani 1 1 d . . . H15A_1 H 0.5289 0.6284 0.4422 0.030 Uiso 1 1 calc R . . H15B_1 H 0.4288 0.5768 0.4732 0.030 Uiso 1 1 calc R . . C16_1 C 0.3683(3) 0.7247(3) 0.44006(15) 0.0230(8) Uani 1 1 d . . . H16_1 H 0.3899 0.7664 0.4034 0.028 Uiso 1 1 calc R . . C17_1 C 0.3701(3) 0.7819(3) 0.49518(15) 0.0236(8) Uani 1 1 d . . . C18_1 C 0.3527(3) 0.7190(3) 0.55372(16) 0.0341(9) Uani 1 1 d . . . H18A_1 H 0.3481 0.7601 0.5872 0.051 Uiso 1 1 calc R . . H18B_1 H 0.4171 0.6597 0.5551 0.051 Uiso 1 1 calc R . . H18C_1 H 0.2819 0.6969 0.5565 0.051 Uiso 1 1 calc R . . C19_1 C 0.2843(3) 0.8845(3) 0.49565(18) 0.0356(10) Uani 1 1 d . . . H19A_1 H 0.2982 0.9245 0.5257 0.053 Uiso 1 1 calc R . . H19B_1 H 0.2068 0.8744 0.5052 0.053 Uiso 1 1 calc R . . H19C_1 H 0.2929 0.9205 0.4563 0.053 Uiso 1 1 calc R . . C20_1 C 0.1572(3) 0.8179(3) 0.39867(19) 0.0361(10) Uani 1 1 d . . . C21_1 C 0.2052(4) 0.8506(4) 0.3433(2) 0.0481(12) Uani 1 1 d . . . H21_1 H 0.2779 0.8150 0.3254 0.058 Uiso 1 1 calc R . . C22_1 C 0.1435(5) 0.9379(4) 0.3141(3) 0.0693(16) Uani 1 1 d . . . H22_1 H 0.1758 0.9631 0.2767 0.083 Uiso 1 1 calc R . . C23_1 C 0.0378(6) 0.9864(5) 0.3392(4) 0.081(2) Uani 1 1 d . . . H23_1 H -0.0042 1.0432 0.3179 0.097 Uiso 1 1 calc R . . C24_1 C -0.0093(4) 0.9552(5) 0.3944(4) 0.0758(19) Uani 1 1 d . . . H24_1 H -0.0818 0.9919 0.4119 0.091 Uiso 1 1 calc R . . C25_1 C 0.0500(4) 0.8690(4) 0.4247(3) 0.0538(13) Uani 1 1 d . . . H25_1 H 0.0175 0.8456 0.4626 0.065 Uiso 1 1 calc R . . C26_1 C 0.5470(3) 0.6083(3) 0.22323(16) 0.0282(8) Uani 1 1 d . . . H26A_1 H 0.5487 0.6795 0.2264 0.034 Uiso 1 1 calc R . . H26B_1 H 0.4979 0.6071 0.1929 0.034 Uiso 1 1 calc R . . C27_1 C 0.6691(3) 0.5450(3) 0.20400(15) 0.0278(8) Uani 1 1 d . . . H27_1 H 0.6674 0.4719 0.2095 0.033 Uiso 1 1 calc R . . C28_1 C 0.7134(3) 0.5679(3) 0.13766(16) 0.0322(9) Uani 1 1 d . . . C29_1 C 0.8260(3) 0.4917(4) 0.11904(18) 0.0438(11) Uani 1 1 d . . . H29A_1 H 0.8534 0.5065 0.0770 0.066 Uiso 1 1 calc R . . H29B_1 H 0.8140 0.4230 0.1245 0.066 Uiso 1 1 calc R . . H29C_1 H 0.8828 0.4969 0.1437 0.066 Uiso 1 1 calc R . . C30_1 C 0.7240(3) 0.6766(3) 0.12432(18) 0.0386(10) Uani 1 1 d . . . H30A_1 H 0.7514 0.6875 0.0819 0.058 Uiso 1 1 calc R . . H30B_1 H 0.7781 0.6895 0.1482 0.058 Uiso 1 1 calc R . . H30C_1 H 0.6493 0.7229 0.1343 0.058 Uiso 1 1 calc R . . C31_1 C 0.8437(3) 0.4431(3) 0.27342(16) 0.0329(9) Uani 1 1 d . . . C32_1 C 0.7954(4) 0.3655(4) 0.30032(19) 0.0434(11) Uani 1 1 d . . . H32_1 H 0.7150 0.3745 0.3058 0.052 Uiso 1 1 calc R . . C33_1 C 0.8647(4) 0.2747(4) 0.3192(2) 0.0511(12) Uani 1 1 d . . . H33_1 H 0.8318 0.2208 0.3367 0.061 Uiso 1 1 calc R . . C34_1 C 0.9804(4) 0.2625(4) 0.3127(2) 0.0500(12) Uani 1 1 d . . . H34_1 H 1.0274 0.2006 0.3265 0.060 Uiso 1 1 calc R . . C35_1 C 1.0289(4) 0.3395(4) 0.2862(2) 0.0476(11) Uani 1 1 d . . . H35_1 H 1.1092 0.3310 0.2817 0.057 Uiso 1 1 calc R . . C36_1 C 0.9604(3) 0.4288(4) 0.26636(17) 0.0382(10) Uani 1 1 d . . . H36_1 H 0.9941 0.4815 0.2475 0.046 Uiso 1 1 calc R . . S1_2 S 0.15645(9) 0.20894(9) 0.11961(5) 0.0405(3) Uani 1 1 d . . . S2_2 S 0.23139(8) -0.14251(9) 0.10569(5) 0.0377(3) Uani 1 1 d . . . S3_2 S 0.71301(8) -0.09714(8) 0.22803(4) 0.0342(2) Uani 1 1 d . . . O1_2 O 0.3765(2) 0.3916(2) 0.08720(11) 0.0350(6) Uani 1 1 d D . . H1_2 H 0.417(3) 0.359(3) 0.0511(13) 0.042 Uiso 1 1 d D . . O2_2 O 0.5241(2) -0.3127(2) 0.01831(11) 0.0346(6) Uani 1 1 d D . . H2_2 H 0.542(3) -0.359(3) 0.0527(13) 0.042 Uiso 1 1 d D . . O3_2 O 0.52758(19) -0.07207(19) 0.39456(10) 0.0250(5) Uani 1 1 d D . . H3_2 H 0.510(3) 0.0007(15) 0.3947(16) 0.030 Uiso 1 1 d D . . N1_2 N 0.4104(3) 0.0435(3) 0.11255(14) 0.0321(7) Uani 1 1 d . . . N2_2 N 0.4627(3) -0.1093(3) 0.17280(13) 0.0312(7) Uani 1 1 d . . . N3_2 N 0.4212(3) 0.0491(2) 0.21516(13) 0.0294(7) Uani 1 1 d . . . C1_2 C 0.3975(3) 0.0931(3) 0.16174(17) 0.0311(9) Uani 1 1 d . . . C2_2 C 0.4383(3) -0.0577(3) 0.12103(16) 0.0289(9) Uani 1 1 d . . . C3_2 C 0.4566(3) -0.0515(3) 0.21793(16) 0.0294(9) Uani 1 1 d . . . C4_2 C 0.3562(4) 0.2066(3) 0.15777(17) 0.0371(10) Uani 1 1 d . . . H4A_2 H 0.4233 0.2361 0.1532 0.044 Uiso 1 1 calc R . . H4B_2 H 0.3090 0.2274 0.1960 0.044 Uiso 1 1 calc R . . C5_2 C 0.2873(3) 0.2518(3) 0.10757(16) 0.0308(9) Uani 1 1 d . . . H5_2 H 0.3326 0.2239 0.0698 0.037 Uiso 1 1 calc R . . C6_2 C 0.2661(3) 0.3692(3) 0.09939(17) 0.0335(9) Uani 1 1 d . . . C7_2 C 0.2006(4) 0.4116(4) 0.04711(18) 0.0425(11) Uani 1 1 d . . . H7A_2 H 0.2412 0.3784 0.0111 0.064 Uiso 1 1 calc R . . H7B_2 H 0.1943 0.4846 0.0408 0.064 Uiso 1 1 calc R . . H7C_2 H 0.1241 0.3990 0.0559 0.064 Uiso 1 1 calc R . . C8_2 C 0.2068(4) 0.4216(3) 0.15586(18) 0.0439(11) Uani 1 1 d . . . H8A_2 H 0.1961 0.4950 0.1482 0.066 Uiso 1 1 calc R . . H8B_2 H 0.2537 0.3979 0.1880 0.066 Uiso 1 1 calc R . . H8C_2 H 0.1324 0.4056 0.1677 0.066 Uiso 1 1 calc R . . C9_2 C 0.1455(3) 0.1658(4) 0.05021(18) 0.0411(11) Uani 1 1 d . . . C10_2 C 0.0375(4) 0.1740(6) 0.0371(2) 0.0762(19) Uani 1 1 d . . . H10_2 H -0.0268 0.2081 0.0628 0.091 Uiso 1 1 calc R . . C11_2 C 0.0214(5) 0.1329(7) -0.0134(3) 0.098(3) Uani 1 1 d . . . H11_2 H -0.0535 0.1360 -0.0210 0.118 Uiso 1 1 calc R . . C12_2 C 0.1147(5) 0.0877(5) -0.0524(2) 0.0724(18) Uani 1 1 d . . . H12_2 H 0.1046 0.0606 -0.0873 0.087 Uiso 1 1 calc R . . C13_2 C 0.2215(4) 0.0825(4) -0.04009(19) 0.0503(12) Uani 1 1 d . . . H13_2 H 0.2861 0.0523 -0.0669 0.060 Uiso 1 1 calc R . . C14_2 C 0.2364(4) 0.1207(4) 0.01112(19) 0.0431(11) Uani 1 1 d . . . H14_2 H 0.3114 0.1155 0.0192 0.052 Uiso 1 1 calc R . . C15_2 C 0.4471(3) -0.1179(3) 0.06761(16) 0.0325(9) Uani 1 1 d . . . H15A_2 H 0.5283 -0.1486 0.0539 0.039 Uiso 1 1 calc R . . H15B_2 H 0.4158 -0.0717 0.0347 0.039 Uiso 1 1 calc R . . C16_2 C 0.3817(3) -0.2024(3) 0.08230(17) 0.0313(9) Uani 1 1 d . . . H16_2 H 0.4117 -0.2455 0.1172 0.038 Uiso 1 1 calc R . . C17_2 C 0.4036(3) -0.2710(3) 0.02989(17) 0.0334(9) Uani 1 1 d . . . C18_2 C 0.3691(4) -0.2123(4) -0.02748(18) 0.0432(11) Uani 1 1 d . . . H18A_2 H 0.4188 -0.1661 -0.0412 0.065 Uiso 1 1 calc R . . H18B_2 H 0.2898 -0.1733 -0.0201 0.065 Uiso 1 1 calc R . . H18C_2 H 0.3766 -0.2598 -0.0581 0.065 Uiso 1 1 calc R . . C19_2 C 0.3443(4) -0.3582(4) 0.0465(2) 0.0488(12) Uani 1 1 d . . . H19A_2 H 0.3626 -0.4030 0.0136 0.073 Uiso 1 1 calc R . . H19B_2 H 0.2616 -0.3309 0.0541 0.073 Uiso 1 1 calc R . . H19C_2 H 0.3708 -0.3966 0.0824 0.073 Uiso 1 1 calc R . . C20_2 C 0.1874(3) -0.2287(3) 0.16344(18) 0.0375(10) Uani 1 1 d . . . C21_2 C 0.2485(4) -0.2677(4) 0.21050(18) 0.0428(11) Uani 1 1 d . . . H21_2 H 0.3194 -0.2519 0.2115 0.051 Uiso 1 1 calc R . . C22_2 C 0.2063(4) -0.3299(4) 0.2562(2) 0.0485(12) Uani 1 1 d . . . H22_2 H 0.2504 -0.3586 0.2872 0.058 Uiso 1 1 calc R . . C23_2 C 0.1027(4) -0.3501(4) 0.2571(2) 0.0526(13) Uani 1 1 d . . . H23_2 H 0.0739 -0.3916 0.2888 0.063 Uiso 1 1 calc R . . C24_2 C 0.0396(4) -0.3092(4) 0.2109(2) 0.0549(13) Uani 1 1 d . . . H24_2 H -0.0338 -0.3212 0.2120 0.066 Uiso 1 1 calc R . . C25_2 C 0.0821(4) -0.2514(4) 0.1634(2) 0.0471(11) Uani 1 1 d . . . H25_2 H 0.0401 -0.2272 0.1310 0.056 Uiso 1 1 calc R . . C26_2 C 0.4950(3) -0.1012(3) 0.27503(16) 0.0277(8) Uani 1 1 d . . . H26A_2 H 0.5194 -0.1755 0.2720 0.033 Uiso 1 1 calc R . . H26B_2 H 0.4308 -0.0870 0.3079 0.033 Uiso 1 1 calc R . . C27_2 C 0.5944(3) -0.0622(3) 0.28880(15) 0.0250(8) Uani 1 1 d . . . H27_2 H 0.5699 0.0134 0.2876 0.030 Uiso 1 1 calc R . . C28_2 C 0.6299(3) -0.1007(3) 0.35110(15) 0.0234(8) Uani 1 1 d . . . C29_2 C 0.7198(3) -0.0501(3) 0.36419(17) 0.0318(9) Uani 1 1 d . . . H29A_2 H 0.7342 -0.0684 0.4055 0.048 Uiso 1 1 calc R . . H29B_2 H 0.6927 0.0235 0.3584 0.048 Uiso 1 1 calc R . . H29C_2 H 0.7906 -0.0729 0.3371 0.048 Uiso 1 1 calc R . . C30_2 C 0.6692(3) -0.2148(3) 0.35859(16) 0.0286(8) Uani 1 1 d . . . H30A_2 H 0.6862 -0.2350 0.3994 0.043 Uiso 1 1 calc R . . H30B_2 H 0.7380 -0.2381 0.3302 0.043 Uiso 1 1 calc R . . H30C_2 H 0.6089 -0.2452 0.3510 0.043 Uiso 1 1 calc R . . C31_2 C 0.7690(3) 0.0120(3) 0.21388(16) 0.0331(9) Uani 1 1 d . . . C32_2 C 0.7017(3) 0.1080(3) 0.20245(19) 0.0407(10) Uani 1 1 d . . . H32_2 H 0.6217 0.1175 0.2041 0.049 Uiso 1 1 calc R . . C33_2 C 0.7496(4) 0.1895(4) 0.1888(2) 0.0484(12) Uani 1 1 d . . . H33_2 H 0.7023 0.2550 0.1816 0.058 Uiso 1 1 calc R . . C34_2 C 0.8660(4) 0.1771(4) 0.1854(2) 0.0523(12) Uani 1 1 d . . . H34_2 H 0.8986 0.2340 0.1769 0.063 Uiso 1 1 calc R . . C35_2 C 0.9349(4) 0.0808(4) 0.1946(2) 0.0453(11) Uani 1 1 d . . . H35_2 H 1.0153 0.0712 0.1901 0.054 Uiso 1 1 calc R . . C36_2 C 0.8868(3) -0.0013(4) 0.21036(17) 0.0400(10) Uani 1 1 d . . . H36_2 H 0.9338 -0.0665 0.2187 0.048 Uiso 1 1 calc R . . O1W O 0.5295(2) 0.4019(2) 0.15945(12) 0.0405(7) Uani 1 1 d D . . H2W H 0.465(3) 0.407(3) 0.1371(16) 0.049 Uiso 1 1 d D . . H1W H 0.487(3) 0.433(3) 0.1963(13) 0.049 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1_1 0.0312(5) 0.0275(6) 0.0276(5) -0.0036(4) -0.0074(4) -0.0038(4) S2_1 0.0298(5) 0.0285(6) 0.0375(6) -0.0020(4) -0.0066(4) -0.0116(4) S3_1 0.0383(5) 0.0330(6) 0.0344(6) -0.0030(5) -0.0076(4) -0.0100(4) O1_1 0.0342(13) 0.0235(15) 0.0255(13) -0.0058(11) -0.0083(10) -0.0051(11) O2_1 0.0309(13) 0.0293(15) 0.0204(13) 0.0012(11) -0.0078(10) -0.0134(11) O3_1 0.0458(16) 0.0391(18) 0.0243(14) 0.0015(13) -0.0078(11) -0.0113(13) N1_1 0.0289(15) 0.0191(17) 0.0232(16) -0.0004(13) -0.0010(12) -0.0068(13) N2_1 0.0310(16) 0.0247(18) 0.0239(16) -0.0005(14) -0.0032(12) -0.0092(13) N3_1 0.0316(16) 0.0222(18) 0.0215(16) -0.0017(13) -0.0022(12) -0.0083(13) C1_1 0.0282(18) 0.022(2) 0.025(2) -0.0045(16) -0.0027(14) -0.0052(15) C2_1 0.0219(17) 0.017(2) 0.0259(19) -0.0016(15) -0.0032(13) -0.0030(14) C3_1 0.0272(18) 0.024(2) 0.0240(19) 0.0006(16) -0.0044(14) -0.0028(15) C4_1 0.038(2) 0.020(2) 0.0204(18) -0.0017(15) 0.0006(15) -0.0086(16) C5_1 0.0281(18) 0.020(2) 0.0244(19) -0.0023(15) -0.0030(14) -0.0057(15) C6_1 0.0312(19) 0.020(2) 0.0265(19) -0.0026(16) -0.0053(15) -0.0074(15) C7_1 0.041(2) 0.023(2) 0.034(2) 0.0020(17) -0.0027(17) -0.0113(17) C8_1 0.037(2) 0.025(2) 0.037(2) -0.0044(18) -0.0111(17) -0.0086(17) C9_1 0.0288(18) 0.025(2) 0.028(2) -0.0005(16) -0.0017(15) -0.0049(16) C10_1 0.0308(19) 0.025(2) 0.028(2) -0.0023(16) -0.0006(15) -0.0090(16) C11_1 0.037(2) 0.031(2) 0.033(2) -0.0042(18) -0.0073(16) -0.0084(18) C12_1 0.038(2) 0.035(3) 0.032(2) -0.0064(19) 0.0052(17) -0.0084(18) C13_1 0.030(2) 0.039(3) 0.038(2) -0.007(2) 0.0069(16) -0.0083(18) C14_1 0.0273(19) 0.029(2) 0.042(2) -0.0105(18) -0.0029(16) -0.0077(16) C15_1 0.0334(19) 0.023(2) 0.0206(18) -0.0033(15) -0.0050(14) -0.0083(16) C16_1 0.0288(18) 0.020(2) 0.0208(18) 0.0022(15) -0.0047(14) -0.0081(15) C17_1 0.0310(18) 0.022(2) 0.0210(18) -0.0027(15) -0.0030(14) -0.0121(15) C18_1 0.044(2) 0.036(2) 0.025(2) -0.0011(18) -0.0012(16) -0.0159(19) C19_1 0.040(2) 0.032(2) 0.036(2) -0.0137(19) -0.0054(17) -0.0073(18) C20_1 0.031(2) 0.029(2) 0.054(3) -0.005(2) -0.0197(18) -0.0101(18) C21_1 0.050(3) 0.046(3) 0.055(3) 0.008(2) -0.029(2) -0.015(2) C22_1 0.085(4) 0.053(4) 0.081(4) 0.014(3) -0.046(3) -0.023(3) C23_1 0.084(5) 0.043(4) 0.123(6) -0.006(4) -0.072(4) 0.005(3) C24_1 0.041(3) 0.055(4) 0.134(6) -0.037(4) -0.038(3) 0.012(3) C25_1 0.036(2) 0.041(3) 0.090(4) -0.020(3) -0.018(2) -0.008(2) C26_1 0.0335(19) 0.026(2) 0.026(2) 0.0018(16) -0.0033(15) -0.0106(16) C27_1 0.0305(19) 0.026(2) 0.027(2) 0.0012(16) -0.0039(15) -0.0082(16) C28_1 0.035(2) 0.039(3) 0.0202(19) -0.0015(17) -0.0005(15) -0.0073(18) C29_1 0.044(2) 0.050(3) 0.028(2) 0.001(2) 0.0001(18) -0.001(2) C30_1 0.045(2) 0.040(3) 0.029(2) 0.0055(19) -0.0003(17) -0.013(2) C31_1 0.038(2) 0.038(3) 0.0191(19) 0.0002(17) -0.0048(15) -0.0041(18) C32_1 0.039(2) 0.044(3) 0.043(3) 0.004(2) -0.0016(19) -0.007(2) C33_1 0.059(3) 0.041(3) 0.046(3) 0.010(2) 0.004(2) -0.011(2) C34_1 0.045(3) 0.054(3) 0.042(3) 0.009(2) -0.008(2) 0.001(2) C35_1 0.041(2) 0.051(3) 0.051(3) 0.001(2) -0.011(2) -0.010(2) C36_1 0.040(2) 0.044(3) 0.032(2) -0.006(2) -0.0035(17) -0.010(2) S1_2 0.0381(5) 0.0524(8) 0.0330(6) -0.0024(5) 0.0002(4) -0.0182(5) S2_2 0.0354(5) 0.0394(7) 0.0387(6) -0.0015(5) -0.0068(4) -0.0090(5) S3_2 0.0412(5) 0.0347(6) 0.0272(5) -0.0061(4) 0.0018(4) -0.0123(5) O1_2 0.0443(16) 0.0360(18) 0.0270(14) -0.0020(12) -0.0063(12) -0.0130(13) O2_2 0.0418(15) 0.0358(17) 0.0242(14) -0.0011(12) -0.0058(11) -0.0053(13) O3_2 0.0312(13) 0.0202(14) 0.0234(13) 0.0002(11) -0.0008(10) -0.0083(11) N1_2 0.0412(18) 0.028(2) 0.0291(18) 0.0037(15) -0.0088(14) -0.0126(15) N2_2 0.0383(17) 0.032(2) 0.0265(17) -0.0018(15) -0.0080(13) -0.0114(15) N3_2 0.0419(18) 0.0252(19) 0.0251(17) 0.0001(14) -0.0126(13) -0.0110(14) C1_2 0.038(2) 0.028(2) 0.033(2) -0.0030(18) -0.0100(16) -0.0127(17) C2_2 0.0312(19) 0.031(2) 0.028(2) -0.0012(17) -0.0050(15) -0.0138(17) C3_2 0.033(2) 0.029(2) 0.031(2) -0.0030(18) -0.0065(16) -0.0133(17) C4_2 0.054(2) 0.032(3) 0.031(2) 0.0004(18) -0.0129(18) -0.018(2) C5_2 0.038(2) 0.028(2) 0.025(2) -0.0008(17) -0.0045(16) -0.0067(17) C6_2 0.037(2) 0.034(2) 0.028(2) 0.0005(18) -0.0034(16) -0.0070(18) C7_2 0.045(2) 0.041(3) 0.040(2) 0.004(2) -0.0110(19) -0.007(2) C8_2 0.056(3) 0.034(3) 0.035(2) -0.007(2) 0.0020(19) -0.002(2) C9_2 0.043(2) 0.052(3) 0.031(2) 0.008(2) -0.0056(18) -0.021(2) C10_2 0.044(3) 0.143(6) 0.046(3) -0.008(3) -0.004(2) -0.031(3) C11_2 0.055(3) 0.199(9) 0.061(4) -0.019(5) -0.015(3) -0.058(4) C12_2 0.090(4) 0.110(5) 0.037(3) -0.007(3) -0.018(3) -0.055(4) C13_2 0.071(3) 0.052(3) 0.034(2) -0.002(2) -0.015(2) -0.021(3) C14_2 0.048(3) 0.047(3) 0.038(2) 0.002(2) -0.014(2) -0.017(2) C15_2 0.042(2) 0.035(2) 0.024(2) 0.0010(17) -0.0066(16) -0.0153(18) C16_2 0.039(2) 0.028(2) 0.030(2) -0.0024(17) -0.0100(16) -0.0100(17) C17_2 0.039(2) 0.037(3) 0.028(2) -0.0041(18) -0.0065(16) -0.0135(18) C18_2 0.046(2) 0.051(3) 0.034(2) -0.005(2) -0.0141(18) -0.008(2) C19_2 0.057(3) 0.042(3) 0.050(3) -0.012(2) -0.003(2) -0.017(2) C20_2 0.037(2) 0.041(3) 0.036(2) -0.007(2) 0.0012(17) -0.0128(19) C21_2 0.041(2) 0.055(3) 0.035(2) -0.008(2) -0.0028(18) -0.015(2) C22_2 0.048(3) 0.058(3) 0.039(3) 0.001(2) -0.003(2) -0.015(2) C23_2 0.055(3) 0.051(3) 0.050(3) -0.003(2) 0.014(2) -0.023(2) C24_2 0.039(2) 0.055(3) 0.073(4) -0.005(3) 0.002(2) -0.021(2) C25_2 0.044(2) 0.046(3) 0.052(3) -0.005(2) -0.009(2) -0.011(2) C26_2 0.035(2) 0.027(2) 0.0248(19) 0.0007(16) -0.0100(15) -0.0121(16) C27_2 0.0303(18) 0.023(2) 0.0235(19) -0.0042(16) -0.0035(14) -0.0097(15) C28_2 0.0250(17) 0.026(2) 0.0190(18) 0.0004(15) -0.0024(13) -0.0076(15) C29_2 0.0316(19) 0.038(3) 0.029(2) -0.0018(18) -0.0058(15) -0.0137(17) C30_2 0.036(2) 0.020(2) 0.027(2) 0.0001(16) -0.0057(15) -0.0024(16) C31_2 0.041(2) 0.040(3) 0.0191(19) 0.0006(18) 0.0016(16) -0.0158(19) C32_2 0.035(2) 0.042(3) 0.045(3) 0.005(2) -0.0037(18) -0.014(2) C33_2 0.048(3) 0.045(3) 0.050(3) 0.008(2) -0.004(2) -0.013(2) C34_2 0.050(3) 0.054(3) 0.052(3) 0.012(2) 0.003(2) -0.025(2) C35_2 0.034(2) 0.054(3) 0.048(3) 0.004(2) 0.0017(18) -0.019(2) C36_2 0.043(2) 0.042(3) 0.032(2) 0.003(2) 0.0001(17) -0.010(2) O1W 0.0449(16) 0.047(2) 0.0337(16) -0.0071(14) -0.0066(12) -0.0155(14) _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 S1_1 C9_1 1.785(4) . ? S1_1 C5_1 1.837(3) . ? S2_1 C20_1 1.783(4) . ? S2_1 C16_1 1.837(3) . ? S3_1 C31_1 1.781(4) . ? S3_1 C27_1 1.839(4) . ? O1_1 C6_1 1.461(4) . ? O1_1 H1_1 0.948(18) . ? O2_1 C17_1 1.443(4) . ? O2_1 H2_1 0.955(18) . ? O3_1 C28_1 1.445(5) . ? O3_1 H3_1 0.989(19) . ? N1_1 C2_1 1.338(4) . ? N1_1 C1_1 1.345(4) . ? N2_1 C2_1 1.339(4) . ? N2_1 C3_1 1.346(5) . ? N3_1 C3_1 1.333(5) . ? N3_1 C1_1 1.337(5) . ? C1_1 C4_1 1.502(5) . ? C2_1 C15_1 1.500(5) . ? C3_1 C26_1 1.500(5) . ? C4_1 C5_1 1.537(5) . ? C4_1 H4A_1 0.9900 . ? C4_1 H4B_1 0.9900 . ? C5_1 C6_1 1.536(5) . ? C5_1 H5_1 1.0000 . ? C6_1 C7_1 1.517(5) . ? C6_1 C8_1 1.522(5) . ? C7_1 H7A_1 0.9800 . ? C7_1 H7B_1 0.9800 . ? C7_1 H7C_1 0.9800 . ? C8_1 H8A_1 0.9800 . ? C8_1 H8B_1 0.9800 . ? C8_1 H8C_1 0.9800 . ? C9_1 C10_1 1.388(5) . ? C9_1 C14_1 1.391(5) . ? C10_1 C11_1 1.391(5) . ? C10_1 H10_1 0.9500 . ? C11_1 C12_1 1.390(5) . ? C11_1 H11_1 0.9500 . ? C12_1 C13_1 1.371(6) . ? C12_1 H12_1 0.9500 . ? C13_1 C14_1 1.382(5) . ? C13_1 H13_1 0.9500 . ? C14_1 H14_1 0.9500 . ? C15_1 C16_1 1.532(5) . ? C15_1 H15A_1 0.9900 . ? C15_1 H15B_1 0.9900 . ? C16_1 C17_1 1.554(5) . ? C16_1 H16_1 1.0000 . ? C17_1 C18_1 1.524(5) . ? C17_1 C19_1 1.526(5) . ? C18_1 H18A_1 0.9800 . ? C18_1 H18B_1 0.9800 . ? C18_1 H18C_1 0.9800 . ? C19_1 H19A_1 0.9800 . ? C19_1 H19B_1 0.9800 . ? C19_1 H19C_1 0.9800 . ? C20_1 C21_1 1.382(6) . ? C20_1 C25_1 1.391(6) . ? C21_1 C22_1 1.406(7) . ? C21_1 H21_1 0.9500 . ? C22_1 C23_1 1.360(8) . ? C22_1 H22_1 0.9500 . ? C23_1 C24_1 1.369(9) . ? C23_1 H23_1 0.9500 . ? C24_1 C25_1 1.397(8) . ? C24_1 H24_1 0.9500 . ? C25_1 H25_1 0.9500 . ? C26_1 C27_1 1.546(5) . ? C26_1 H26A_1 0.9900 . ? C26_1 H26B_1 0.9900 . ? C27_1 C28_1 1.548(5) . ? C27_1 H27_1 1.0000 . ? C28_1 C30_1 1.521(6) . ? C28_1 C29_1 1.531(5) . ? C29_1 H29A_1 0.9800 . ? C29_1 H29B_1 0.9800 . ? C29_1 H29C_1 0.9800 . ? C30_1 H30A_1 0.9800 . ? C30_1 H30B_1 0.9800 . ? C30_1 H30C_1 0.9800 . ? C31_1 C36_1 1.378(5) . ? C31_1 C32_1 1.385(6) . ? C32_1 C33_1 1.386(6) . ? C32_1 H32_1 0.9500 . ? C33_1 C34_1 1.370(6) . ? C33_1 H33_1 0.9500 . ? C34_1 C35_1 1.377(7) . ? C34_1 H34_1 0.9500 . ? C35_1 C36_1 1.374(6) . ? C35_1 H35_1 0.9500 . ? C36_1 H36_1 0.9500 . ? S1_2 C9_2 1.780(4) . ? S1_2 C5_2 1.813(4) . ? S2_2 C20_2 1.783(4) . ? S2_2 C16_2 1.833(4) . ? S3_2 C31_2 1.775(4) . ? S3_2 C27_2 1.843(3) . ? O1_2 C6_2 1.439(5) . ? O1_2 H1_2 0.974(19) . ? O2_2 C17_2 1.433(5) . ? O2_2 H2_2 0.974(19) . ? O3_2 C28_2 1.462(4) . ? O3_2 H3_2 0.965(19) . ? N1_2 C1_2 1.337(5) . ? N1_2 C2_2 1.341(5) . ? N2_2 C3_2 1.343(5) . ? N2_2 C2_2 1.345(5) . ? N3_2 C3_2 1.333(5) . ? N3_2 C1_2 1.341(5) . ? C1_2 C4_2 1.505(6) . ? C2_2 C15_2 1.515(5) . ? C3_2 C26_2 1.491(5) . ? C4_2 C5_2 1.516(5) . ? C4_2 H4A_2 0.9900 . ? C4_2 H4B_2 0.9900 . ? C5_2 C6_2 1.558(6) . ? C5_2 H5_2 1.0000 . ? C6_2 C7_2 1.524(5) . ? C6_2 C8_2 1.525(5) . ? C7_2 H7A_2 0.9800 . ? C7_2 H7B_2 0.9800 . ? C7_2 H7C_2 0.9800 . ? C8_2 H8A_2 0.9800 . ? C8_2 H8B_2 0.9800 . ? C8_2 H8C_2 0.9800 . ? C9_2 C14_2 1.364(6) . ? C9_2 C10_2 1.377(6) . ? C10_2 C11_2 1.394(8) . ? C10_2 H10_2 0.9500 . ? C11_2 C12_2 1.381(8) . ? C11_2 H11_2 0.9500 . ? C12_2 C13_2 1.363(7) . ? C12_2 H12_2 0.9500 . ? C13_2 C14_2 1.383(6) . ? C13_2 H13_2 0.9500 . ? C14_2 H14_2 0.9500 . ? C15_2 C16_2 1.547(6) . ? C15_2 H15A_2 0.9900 . ? C15_2 H15B_2 0.9900 . ? C16_2 C17_2 1.543(5) . ? C16_2 H16_2 1.0000 . ? C17_2 C18_2 1.521(6) . ? C17_2 C19_2 1.534(6) . ? C18_2 H18A_2 0.9800 . ? C18_2 H18B_2 0.9800 . ? C18_2 H18C_2 0.9800 . ? C19_2 H19A_2 0.9800 . ? C19_2 H19B_2 0.9800 . ? C19_2 H19C_2 0.9800 . ? C20_2 C21_2 1.389(6) . ? C20_2 C25_2 1.401(6) . ? C21_2 C22_2 1.392(6) . ? C21_2 H21_2 0.9500 . ? C22_2 C23_2 1.362(6) . ? C22_2 H22_2 0.9500 . ? C23_2 C24_2 1.391(7) . ? C23_2 H23_2 0.9500 . ? C24_2 C25_2 1.383(7) . ? C24_2 H24_2 0.9500 . ? C25_2 H25_2 0.9500 . ? C26_2 C27_2 1.534(5) . ? C26_2 H26A_2 0.9900 . ? C26_2 H26B_2 0.9900 . ? C27_2 C28_2 1.551(5) . ? C27_2 H27_2 1.0000 . ? C28_2 C30_2 1.513(5) . ? C28_2 C29_2 1.522(5) . ? C29_2 H29A_2 0.9800 . ? C29_2 H29B_2 0.9800 . ? C29_2 H29C_2 0.9800 . ? C30_2 H30A_2 0.9800 . ? C30_2 H30B_2 0.9800 . ? C30_2 H30C_2 0.9800 . ? C31_2 C32_2 1.388(6) . ? C31_2 C36_2 1.397(5) . ? C32_2 C33_2 1.372(6) . ? C32_2 H32_2 0.9500 . ? C33_2 C34_2 1.383(6) . ? C33_2 H33_2 0.9500 . ? C34_2 C35_2 1.389(7) . ? C34_2 H34_2 0.9500 . ? C35_2 C36_2 1.386(6) . ? C35_2 H35_2 0.9500 . ? C36_2 H36_2 0.9500 . ? O1W H2W 0.992(19) . ? O1W H1W 0.989(19) . ? 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 C9_1 S1_1 C5_1 101.61(16) . . ? C20_1 S2_1 C16_1 103.24(17) . . ? C31_1 S3_1 C27_1 103.93(19) . . ? C6_1 O1_1 H1_1 112(2) . . ? C17_1 O2_1 H2_1 111(2) . . ? C28_1 O3_1 H3_1 114(2) . . ? C2_1 N1_1 C1_1 115.5(3) . . ? C2_1 N2_1 C3_1 114.4(3) . . ? C3_1 N3_1 C1_1 115.7(3) . . ? N3_1 C1_1 N1_1 123.9(3) . . ? N3_1 C1_1 C4_1 116.9(3) . . ? N1_1 C1_1 C4_1 119.2(3) . . ? N1_1 C2_1 N2_1 125.1(3) . . ? N1_1 C2_1 C15_1 117.4(3) . . ? N2_1 C2_1 C15_1 117.5(3) . . ? N3_1 C3_1 N2_1 125.1(3) . . ? N3_1 C3_1 C26_1 116.8(3) . . ? N2_1 C3_1 C26_1 118.1(3) . . ? C1_1 C4_1 C5_1 115.3(3) . . ? C1_1 C4_1 H4A_1 108.4 . . ? C5_1 C4_1 H4A_1 108.4 . . ? C1_1 C4_1 H4B_1 108.4 . . ? C5_1 C4_1 H4B_1 108.4 . . ? H4A_1 C4_1 H4B_1 107.5 . . ? C6_1 C5_1 C4_1 113.2(3) . . ? C6_1 C5_1 S1_1 113.5(2) . . ? C4_1 C5_1 S1_1 107.6(2) . . ? C6_1 C5_1 H5_1 107.4 . . ? C4_1 C5_1 H5_1 107.4 . . ? S1_1 C5_1 H5_1 107.4 . . ? O1_1 C6_1 C7_1 108.2(3) . . ? O1_1 C6_1 C8_1 105.8(3) . . ? C7_1 C6_1 C8_1 110.9(3) . . ? O1_1 C6_1 C5_1 106.8(3) . . ? C7_1 C6_1 C5_1 111.3(3) . . ? C8_1 C6_1 C5_1 113.4(3) . . ? C6_1 C7_1 H7A_1 109.5 . . ? C6_1 C7_1 H7B_1 109.5 . . ? H7A_1 C7_1 H7B_1 109.5 . . ? C6_1 C7_1 H7C_1 109.5 . . ? H7A_1 C7_1 H7C_1 109.5 . . ? H7B_1 C7_1 H7C_1 109.5 . . ? C6_1 C8_1 H8A_1 109.5 . . ? C6_1 C8_1 H8B_1 109.5 . . ? H8A_1 C8_1 H8B_1 109.5 . . ? C6_1 C8_1 H8C_1 109.5 . . ? H8A_1 C8_1 H8C_1 109.5 . . ? H8B_1 C8_1 H8C_1 109.5 . . ? C10_1 C9_1 C14_1 119.9(3) . . ? C10_1 C9_1 S1_1 120.5(3) . . ? C14_1 C9_1 S1_1 119.6(3) . . ? C9_1 C10_1 C11_1 120.0(3) . . ? C9_1 C10_1 H10_1 120.0 . . ? C11_1 C10_1 H10_1 120.0 . . ? C12_1 C11_1 C10_1 119.3(4) . . ? C12_1 C11_1 H11_1 120.3 . . ? C10_1 C11_1 H11_1 120.3 . . ? C13_1 C12_1 C11_1 120.6(4) . . ? C13_1 C12_1 H12_1 119.7 . . ? C11_1 C12_1 H12_1 119.7 . . ? C12_1 C13_1 C14_1 120.4(4) . . ? C12_1 C13_1 H13_1 119.8 . . ? C14_1 C13_1 H13_1 119.8 . . ? C13_1 C14_1 C9_1 119.8(4) . . ? C13_1 C14_1 H14_1 120.1 . . ? C9_1 C14_1 H14_1 120.1 . . ? C2_1 C15_1 C16_1 113.0(3) . . ? C2_1 C15_1 H15A_1 109.0 . . ? C16_1 C15_1 H15A_1 109.0 . . ? C2_1 C15_1 H15B_1 109.0 . . ? C16_1 C15_1 H15B_1 109.0 . . ? H15A_1 C15_1 H15B_1 107.8 . . ? C15_1 C16_1 C17_1 112.9(3) . . ? C15_1 C16_1 S2_1 106.7(2) . . ? C17_1 C16_1 S2_1 112.9(2) . . ? C15_1 C16_1 H16_1 108.1 . . ? C17_1 C16_1 H16_1 108.1 . . ? S2_1 C16_1 H16_1 108.1 . . ? O2_1 C17_1 C18_1 105.5(3) . . ? O2_1 C17_1 C19_1 108.7(3) . . ? C18_1 C17_1 C19_1 111.4(3) . . ? O2_1 C17_1 C16_1 107.1(2) . . ? C18_1 C17_1 C16_1 112.5(3) . . ? C19_1 C17_1 C16_1 111.4(3) . . ? C17_1 C18_1 H18A_1 109.5 . . ? C17_1 C18_1 H18B_1 109.5 . . ? H18A_1 C18_1 H18B_1 109.5 . . ? C17_1 C18_1 H18C_1 109.5 . . ? H18A_1 C18_1 H18C_1 109.5 . . ? H18B_1 C18_1 H18C_1 109.5 . . ? C17_1 C19_1 H19A_1 109.5 . . ? C17_1 C19_1 H19B_1 109.5 . . ? H19A_1 C19_1 H19B_1 109.5 . . ? C17_1 C19_1 H19C_1 109.5 . . ? H19A_1 C19_1 H19C_1 109.5 . . ? H19B_1 C19_1 H19C_1 109.5 . . ? C21_1 C20_1 C25_1 121.0(4) . . ? C21_1 C20_1 S2_1 120.6(3) . . ? C25_1 C20_1 S2_1 118.2(4) . . ? C20_1 C21_1 C22_1 118.3(5) . . ? C20_1 C21_1 H21_1 120.8 . . ? C22_1 C21_1 H21_1 120.8 . . ? C23_1 C22_1 C21_1 120.4(6) . . ? C23_1 C22_1 H22_1 119.8 . . ? C21_1 C22_1 H22_1 119.8 . . ? C22_1 C23_1 C24_1 121.5(5) . . ? C22_1 C23_1 H23_1 119.3 . . ? C24_1 C23_1 H23_1 119.3 . . ? C23_1 C24_1 C25_1 119.5(5) . . ? C23_1 C24_1 H24_1 120.3 . . ? C25_1 C24_1 H24_1 120.3 . . ? C20_1 C25_1 C24_1 119.2(5) . . ? C20_1 C25_1 H25_1 120.4 . . ? C24_1 C25_1 H25_1 120.4 . . ? C3_1 C26_1 C27_1 109.7(3) . . ? C3_1 C26_1 H26A_1 109.7 . . ? C27_1 C26_1 H26A_1 109.7 . . ? C3_1 C26_1 H26B_1 109.7 . . ? C27_1 C26_1 H26B_1 109.7 . . ? H26A_1 C26_1 H26B_1 108.2 . . ? C26_1 C27_1 C28_1 112.7(3) . . ? C26_1 C27_1 S3_1 108.0(2) . . ? C28_1 C27_1 S3_1 112.6(3) . . ? C26_1 C27_1 H27_1 107.8 . . ? C28_1 C27_1 H27_1 107.8 . . ? S3_1 C27_1 H27_1 107.8 . . ? O3_1 C28_1 C30_1 106.7(3) . . ? O3_1 C28_1 C29_1 108.6(3) . . ? C30_1 C28_1 C29_1 111.9(3) . . ? O3_1 C28_1 C27_1 106.9(3) . . ? C30_1 C28_1 C27_1 112.6(3) . . ? C29_1 C28_1 C27_1 109.9(3) . . ? C28_1 C29_1 H29A_1 109.5 . . ? C28_1 C29_1 H29B_1 109.5 . . ? H29A_1 C29_1 H29B_1 109.5 . . ? C28_1 C29_1 H29C_1 109.5 . . ? H29A_1 C29_1 H29C_1 109.5 . . ? H29B_1 C29_1 H29C_1 109.5 . . ? C28_1 C30_1 H30A_1 109.5 . . ? C28_1 C30_1 H30B_1 109.5 . . ? H30A_1 C30_1 H30B_1 109.5 . . ? C28_1 C30_1 H30C_1 109.5 . . ? H30A_1 C30_1 H30C_1 109.5 . . ? H30B_1 C30_1 H30C_1 109.5 . . ? C36_1 C31_1 C32_1 119.2(4) . . ? C36_1 C31_1 S3_1 117.3(3) . . ? C32_1 C31_1 S3_1 123.1(3) . . ? C31_1 C32_1 C33_1 119.8(4) . . ? C31_1 C32_1 H32_1 120.1 . . ? C33_1 C32_1 H32_1 120.1 . . ? C34_1 C33_1 C32_1 120.2(5) . . ? C34_1 C33_1 H33_1 119.9 . . ? C32_1 C33_1 H33_1 119.9 . . ? C33_1 C34_1 C35_1 120.2(4) . . ? C33_1 C34_1 H34_1 119.9 . . ? C35_1 C34_1 H34_1 119.9 . . ? C36_1 C35_1 C34_1 119.6(4) . . ? C36_1 C35_1 H35_1 120.2 . . ? C34_1 C35_1 H35_1 120.2 . . ? C35_1 C36_1 C31_1 121.0(4) . . ? C35_1 C36_1 H36_1 119.5 . . ? C31_1 C36_1 H36_1 119.5 . . ? C9_2 S1_2 C5_2 105.58(18) . . ? C20_2 S2_2 C16_2 103.73(19) . . ? C31_2 S3_2 C27_2 103.53(17) . . ? C6_2 O1_2 H1_2 108(2) . . ? C17_2 O2_2 H2_2 105(2) . . ? C28_2 O3_2 H3_2 106(2) . . ? C1_2 N1_2 C2_2 114.9(3) . . ? C3_2 N2_2 C2_2 114.9(3) . . ? C3_2 N3_2 C1_2 115.6(3) . . ? N1_2 C1_2 N3_2 124.6(4) . . ? N1_2 C1_2 C4_2 118.9(3) . . ? N3_2 C1_2 C4_2 116.5(3) . . ? N1_2 C2_2 N2_2 124.9(3) . . ? N1_2 C2_2 C15_2 117.3(3) . . ? N2_2 C2_2 C15_2 117.8(3) . . ? N3_2 C3_2 N2_2 124.6(3) . . ? N3_2 C3_2 C26_2 116.5(3) . . ? N2_2 C3_2 C26_2 118.8(3) . . ? C1_2 C4_2 C5_2 115.8(3) . . ? C1_2 C4_2 H4A_2 108.3 . . ? C5_2 C4_2 H4A_2 108.3 . . ? C1_2 C4_2 H4B_2 108.3 . . ? C5_2 C4_2 H4B_2 108.3 . . ? H4A_2 C4_2 H4B_2 107.4 . . ? C4_2 C5_2 C6_2 112.7(3) . . ? C4_2 C5_2 S1_2 109.0(3) . . ? C6_2 C5_2 S1_2 112.8(3) . . ? C4_2 C5_2 H5_2 107.3 . . ? C6_2 C5_2 H5_2 107.3 . . ? S1_2 C5_2 H5_2 107.3 . . ? O1_2 C6_2 C7_2 109.1(3) . . ? O1_2 C6_2 C8_2 105.8(3) . . ? C7_2 C6_2 C8_2 110.7(3) . . ? O1_2 C6_2 C5_2 106.6(3) . . ? C7_2 C6_2 C5_2 111.2(3) . . ? C8_2 C6_2 C5_2 113.1(3) . . ? C6_2 C7_2 H7A_2 109.5 . . ? C6_2 C7_2 H7B_2 109.5 . . ? H7A_2 C7_2 H7B_2 109.5 . . ? C6_2 C7_2 H7C_2 109.5 . . ? H7A_2 C7_2 H7C_2 109.5 . . ? H7B_2 C7_2 H7C_2 109.5 . . ? C6_2 C8_2 H8A_2 109.5 . . ? C6_2 C8_2 H8B_2 109.5 . . ? H8A_2 C8_2 H8B_2 109.5 . . ? C6_2 C8_2 H8C_2 109.5 . . ? H8A_2 C8_2 H8C_2 109.5 . . ? H8B_2 C8_2 H8C_2 109.5 . . ? C14_2 C9_2 C10_2 118.4(4) . . ? C14_2 C9_2 S1_2 124.4(3) . . ? C10_2 C9_2 S1_2 117.1(4) . . ? C9_2 C10_2 C11_2 120.7(5) . . ? C9_2 C10_2 H10_2 119.6 . . ? C11_2 C10_2 H10_2 119.6 . . ? C12_2 C11_2 C10_2 119.7(5) . . ? C12_2 C11_2 H11_2 120.1 . . ? C10_2 C11_2 H11_2 120.1 . . ? C13_2 C12_2 C11_2 119.2(5) . . ? C13_2 C12_2 H12_2 120.4 . . ? C11_2 C12_2 H12_2 120.4 . . ? C12_2 C13_2 C14_2 120.4(5) . . ? C12_2 C13_2 H13_2 119.8 . . ? C14_2 C13_2 H13_2 119.8 . . ? C9_2 C14_2 C13_2 121.4(4) . . ? C9_2 C14_2 H14_2 119.3 . . ? C13_2 C14_2 H14_2 119.3 . . ? C2_2 C15_2 C16_2 112.0(3) . . ? C2_2 C15_2 H15A_2 109.2 . . ? C16_2 C15_2 H15A_2 109.2 . . ? C2_2 C15_2 H15B_2 109.2 . . ? C16_2 C15_2 H15B_2 109.2 . . ? H15A_2 C15_2 H15B_2 107.9 . . ? C17_2 C16_2 C15_2 111.2(3) . . ? C17_2 C16_2 S2_2 114.8(3) . . ? C15_2 C16_2 S2_2 107.9(3) . . ? C17_2 C16_2 H16_2 107.6 . . ? C15_2 C16_2 H16_2 107.6 . . ? S2_2 C16_2 H16_2 107.6 . . ? O2_2 C17_2 C18_2 106.3(3) . . ? O2_2 C17_2 C19_2 108.6(3) . . ? C18_2 C17_2 C19_2 111.2(3) . . ? O2_2 C17_2 C16_2 107.3(3) . . ? C18_2 C17_2 C16_2 112.6(4) . . ? C19_2 C17_2 C16_2 110.6(3) . . ? C17_2 C18_2 H18A_2 109.5 . . ? C17_2 C18_2 H18B_2 109.5 . . ? H18A_2 C18_2 H18B_2 109.5 . . ? C17_2 C18_2 H18C_2 109.5 . . ? H18A_2 C18_2 H18C_2 109.5 . . ? H18B_2 C18_2 H18C_2 109.5 . . ? C17_2 C19_2 H19A_2 109.5 . . ? C17_2 C19_2 H19B_2 109.5 . . ? H19A_2 C19_2 H19B_2 109.5 . . ? C17_2 C19_2 H19C_2 109.5 . . ? H19A_2 C19_2 H19C_2 109.5 . . ? H19B_2 C19_2 H19C_2 109.5 . . ? C21_2 C20_2 C25_2 119.0(4) . . ? C21_2 C20_2 S2_2 122.8(3) . . ? C25_2 C20_2 S2_2 118.0(3) . . ? C20_2 C21_2 C22_2 120.2(4) . . ? C20_2 C21_2 H21_2 119.9 . . ? C22_2 C21_2 H21_2 119.9 . . ? C23_2 C22_2 C21_2 121.0(4) . . ? C23_2 C22_2 H22_2 119.5 . . ? C21_2 C22_2 H22_2 119.5 . . ? C22_2 C23_2 C24_2 119.1(4) . . ? C22_2 C23_2 H23_2 120.5 . . ? C24_2 C23_2 H23_2 120.5 . . ? C25_2 C24_2 C23_2 121.1(4) . . ? C25_2 C24_2 H24_2 119.5 . . ? C23_2 C24_2 H24_2 119.5 . . ? C24_2 C25_2 C20_2 119.5(4) . . ? C24_2 C25_2 H25_2 120.2 . . ? C20_2 C25_2 H25_2 120.2 . . ? C3_2 C26_2 C27_2 110.4(3) . . ? C3_2 C26_2 H26A_2 109.6 . . ? C27_2 C26_2 H26A_2 109.6 . . ? C3_2 C26_2 H26B_2 109.6 . . ? C27_2 C26_2 H26B_2 109.6 . . ? H26A_2 C26_2 H26B_2 108.1 . . ? C26_2 C27_2 C28_2 113.5(3) . . ? C26_2 C27_2 S3_2 107.2(2) . . ? C28_2 C27_2 S3_2 112.3(2) . . ? C26_2 C27_2 H27_2 107.9 . . ? C28_2 C27_2 H27_2 107.9 . . ? S3_2 C27_2 H27_2 107.9 . . ? O3_2 C28_2 C30_2 106.2(3) . . ? O3_2 C28_2 C29_2 109.0(3) . . ? C30_2 C28_2 C29_2 111.2(3) . . ? O3_2 C28_2 C27_2 106.7(3) . . ? C30_2 C28_2 C27_2 113.1(3) . . ? C29_2 C28_2 C27_2 110.4(3) . . ? C28_2 C29_2 H29A_2 109.5 . . ? C28_2 C29_2 H29B_2 109.5 . . ? H29A_2 C29_2 H29B_2 109.5 . . ? C28_2 C29_2 H29C_2 109.5 . . ? H29A_2 C29_2 H29C_2 109.5 . . ? H29B_2 C29_2 H29C_2 109.5 . . ? C28_2 C30_2 H30A_2 109.5 . . ? C28_2 C30_2 H30B_2 109.5 . . ? H30A_2 C30_2 H30B_2 109.5 . . ? C28_2 C30_2 H30C_2 109.5 . . ? H30A_2 C30_2 H30C_2 109.5 . . ? H30B_2 C30_2 H30C_2 109.5 . . ? C32_2 C31_2 C36_2 119.2(4) . . ? C32_2 C31_2 S3_2 122.6(3) . . ? C36_2 C31_2 S3_2 118.1(3) . . ? C33_2 C32_2 C31_2 120.6(4) . . ? C33_2 C32_2 H32_2 119.7 . . ? C31_2 C32_2 H32_2 119.7 . . ? C32_2 C33_2 C34_2 120.6(5) . . ? C32_2 C33_2 H33_2 119.7 . . ? C34_2 C33_2 H33_2 119.7 . . ? C33_2 C34_2 C35_2 119.3(5) . . ? C33_2 C34_2 H34_2 120.3 . . ? C35_2 C34_2 H34_2 120.3 . . ? C36_2 C35_2 C34_2 120.3(4) . . ? C36_2 C35_2 H35_2 119.8 . . ? C34_2 C35_2 H35_2 119.8 . . ? C35_2 C36_2 C31_2 119.8(4) . . ? C35_2 C36_2 H36_2 120.1 . . ? C31_2 C36_2 H36_2 120.1 . . ? H2W O1W H1W 100(3) . . ? 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 C3_1 N3_1 C1_1 N1_1 -1.6(5) . . . . ? C3_1 N3_1 C1_1 C4_1 -179.5(3) . . . . ? C2_1 N1_1 C1_1 N3_1 4.4(5) . . . . ? C2_1 N1_1 C1_1 C4_1 -177.8(3) . . . . ? C1_1 N1_1 C2_1 N2_1 -2.3(5) . . . . ? C1_1 N1_1 C2_1 C15_1 179.3(3) . . . . ? C3_1 N2_1 C2_1 N1_1 -2.3(5) . . . . ? C3_1 N2_1 C2_1 C15_1 176.1(3) . . . . ? C1_1 N3_1 C3_1 N2_1 -3.7(5) . . . . ? C1_1 N3_1 C3_1 C26_1 173.9(3) . . . . ? C2_1 N2_1 C3_1 N3_1 5.5(5) . . . . ? C2_1 N2_1 C3_1 C26_1 -172.1(3) . . . . ? N3_1 C1_1 C4_1 C5_1 -162.0(3) . . . . ? N1_1 C1_1 C4_1 C5_1 20.0(5) . . . . ? C1_1 C4_1 C5_1 C6_1 -163.8(3) . . . . ? C1_1 C4_1 C5_1 S1_1 70.0(3) . . . . ? C9_1 S1_1 C5_1 C6_1 88.9(3) . . . . ? C9_1 S1_1 C5_1 C4_1 -145.0(3) . . . . ? C4_1 C5_1 C6_1 O1_1 61.6(4) . . . . ? S1_1 C5_1 C6_1 O1_1 -175.3(2) . . . . ? C4_1 C5_1 C6_1 C7_1 179.6(3) . . . . ? S1_1 C5_1 C6_1 C7_1 -57.4(4) . . . . ? C4_1 C5_1 C6_1 C8_1 -54.5(4) . . . . ? S1_1 C5_1 C6_1 C8_1 68.5(3) . . . . ? C5_1 S1_1 C9_1 C10_1 59.7(3) . . . . ? C5_1 S1_1 C9_1 C14_1 -123.0(3) . . . . ? C14_1 C9_1 C10_1 C11_1 1.2(6) . . . . ? S1_1 C9_1 C10_1 C11_1 178.6(3) . . . . ? C9_1 C10_1 C11_1 C12_1 -1.3(6) . . . . ? C10_1 C11_1 C12_1 C13_1 0.8(6) . . . . ? C11_1 C12_1 C13_1 C14_1 0.0(6) . . . . ? C12_1 C13_1 C14_1 C9_1 -0.1(6) . . . . ? C10_1 C9_1 C14_1 C13_1 -0.5(6) . . . . ? S1_1 C9_1 C14_1 C13_1 -177.9(3) . . . . ? N1_1 C2_1 C15_1 C16_1 -123.5(3) . . . . ? N2_1 C2_1 C15_1 C16_1 58.0(4) . . . . ? C2_1 C15_1 C16_1 C17_1 -174.4(3) . . . . ? C2_1 C15_1 C16_1 S2_1 61.0(3) . . . . ? C20_1 S2_1 C16_1 C15_1 -149.5(2) . . . . ? C20_1 S2_1 C16_1 C17_1 86.0(3) . . . . ? C15_1 C16_1 C17_1 O2_1 62.0(4) . . . . ? S2_1 C16_1 C17_1 O2_1 -176.9(2) . . . . ? C15_1 C16_1 C17_1 C18_1 -53.4(4) . . . . ? S2_1 C16_1 C17_1 C18_1 67.7(3) . . . . ? C15_1 C16_1 C17_1 C19_1 -179.2(3) . . . . ? S2_1 C16_1 C17_1 C19_1 -58.1(4) . . . . ? C16_1 S2_1 C20_1 C21_1 56.0(4) . . . . ? C16_1 S2_1 C20_1 C25_1 -128.3(3) . . . . ? C25_1 C20_1 C21_1 C22_1 0.9(6) . . . . ? S2_1 C20_1 C21_1 C22_1 176.5(3) . . . . ? C20_1 C21_1 C22_1 C23_1 -2.2(7) . . . . ? C21_1 C22_1 C23_1 C24_1 3.2(9) . . . . ? C22_1 C23_1 C24_1 C25_1 -2.8(9) . . . . ? C21_1 C20_1 C25_1 C24_1 -0.6(7) . . . . ? S2_1 C20_1 C25_1 C24_1 -176.2(4) . . . . ? C23_1 C24_1 C25_1 C20_1 1.5(8) . . . . ? N3_1 C3_1 C26_1 C27_1 -69.7(4) . . . . ? N2_1 C3_1 C26_1 C27_1 108.1(4) . . . . ? C3_1 C26_1 C27_1 C28_1 166.5(3) . . . . ? C3_1 C26_1 C27_1 S3_1 -68.5(3) . . . . ? C31_1 S3_1 C27_1 C26_1 134.6(3) . . . . ? C31_1 S3_1 C27_1 C28_1 -100.4(3) . . . . ? C26_1 C27_1 C28_1 O3_1 -53.5(4) . . . . ? S3_1 C27_1 C28_1 O3_1 -175.9(3) . . . . ? C26_1 C27_1 C28_1 C30_1 63.3(4) . . . . ? S3_1 C27_1 C28_1 C30_1 -59.1(4) . . . . ? C26_1 C27_1 C28_1 C29_1 -171.2(3) . . . . ? S3_1 C27_1 C28_1 C29_1 66.4(4) . . . . ? C27_1 S3_1 C31_1 C36_1 128.4(3) . . . . ? C27_1 S3_1 C31_1 C32_1 -58.9(4) . . . . ? C36_1 C31_1 C32_1 C33_1 -0.6(6) . . . . ? S3_1 C31_1 C32_1 C33_1 -173.2(3) . . . . ? C31_1 C32_1 C33_1 C34_1 1.7(7) . . . . ? C32_1 C33_1 C34_1 C35_1 -1.4(7) . . . . ? C33_1 C34_1 C35_1 C36_1 0.0(7) . . . . ? C34_1 C35_1 C36_1 C31_1 1.1(7) . . . . ? C32_1 C31_1 C36_1 C35_1 -0.8(6) . . . . ? S3_1 C31_1 C36_1 C35_1 172.2(3) . . . . ? C2_2 N1_2 C1_2 N3_2 6.9(5) . . . . ? C2_2 N1_2 C1_2 C4_2 -174.7(3) . . . . ? C3_2 N3_2 C1_2 N1_2 -2.2(5) . . . . ? C3_2 N3_2 C1_2 C4_2 179.3(3) . . . . ? C1_2 N1_2 C2_2 N2_2 -6.0(5) . . . . ? C1_2 N1_2 C2_2 C15_2 176.4(3) . . . . ? C3_2 N2_2 C2_2 N1_2 0.5(5) . . . . ? C3_2 N2_2 C2_2 C15_2 178.2(3) . . . . ? C1_2 N3_2 C3_2 N2_2 -4.1(5) . . . . ? C1_2 N3_2 C3_2 C26_2 173.9(3) . . . . ? C2_2 N2_2 C3_2 N3_2 4.9(5) . . . . ? C2_2 N2_2 C3_2 C26_2 -173.0(3) . . . . ? N1_2 C1_2 C4_2 C5_2 24.6(5) . . . . ? N3_2 C1_2 C4_2 C5_2 -156.9(3) . . . . ? C1_2 C4_2 C5_2 C6_2 -169.9(3) . . . . ? C1_2 C4_2 C5_2 S1_2 64.1(4) . . . . ? C9_2 S1_2 C5_2 C4_2 -131.6(3) . . . . ? C9_2 S1_2 C5_2 C6_2 102.5(3) . . . . ? C4_2 C5_2 C6_2 O1_2 59.0(4) . . . . ? S1_2 C5_2 C6_2 O1_2 -177.0(2) . . . . ? C4_2 C5_2 C6_2 C7_2 177.8(3) . . . . ? S1_2 C5_2 C6_2 C7_2 -58.2(4) . . . . ? C4_2 C5_2 C6_2 C8_2 -56.8(4) . . . . ? S1_2 C5_2 C6_2 C8_2 67.1(4) . . . . ? C5_2 S1_2 C9_2 C14_2 33.5(5) . . . . ? C5_2 S1_2 C9_2 C10_2 -150.2(4) . . . . ? C14_2 C9_2 C10_2 C11_2 3.0(9) . . . . ? S1_2 C9_2 C10_2 C11_2 -173.6(6) . . . . ? C9_2 C10_2 C11_2 C12_2 -3.2(11) . . . . ? C10_2 C11_2 C12_2 C13_2 1.2(11) . . . . ? C11_2 C12_2 C13_2 C14_2 0.8(9) . . . . ? C10_2 C9_2 C14_2 C13_2 -1.0(7) . . . . ? S1_2 C9_2 C14_2 C13_2 175.3(4) . . . . ? C12_2 C13_2 C14_2 C9_2 -0.9(8) . . . . ? N1_2 C2_2 C15_2 C16_2 -131.8(4) . . . . ? N2_2 C2_2 C15_2 C16_2 50.3(4) . . . . ? C2_2 C15_2 C16_2 C17_2 -173.1(3) . . . . ? C2_2 C15_2 C16_2 S2_2 60.2(4) . . . . ? C20_2 S2_2 C16_2 C17_2 92.5(3) . . . . ? C20_2 S2_2 C16_2 C15_2 -142.9(3) . . . . ? C15_2 C16_2 C17_2 O2_2 58.2(4) . . . . ? S2_2 C16_2 C17_2 O2_2 -179.0(2) . . . . ? C15_2 C16_2 C17_2 C18_2 -58.4(4) . . . . ? S2_2 C16_2 C17_2 C18_2 64.5(4) . . . . ? C15_2 C16_2 C17_2 C19_2 176.5(3) . . . . ? S2_2 C16_2 C17_2 C19_2 -60.6(4) . . . . ? C16_2 S2_2 C20_2 C21_2 49.1(4) . . . . ? C16_2 S2_2 C20_2 C25_2 -135.9(3) . . . . ? C25_2 C20_2 C21_2 C22_2 1.2(6) . . . . ? S2_2 C20_2 C21_2 C22_2 176.1(3) . . . . ? C20_2 C21_2 C22_2 C23_2 -2.8(7) . . . . ? C21_2 C22_2 C23_2 C24_2 1.2(7) . . . . ? C22_2 C23_2 C24_2 C25_2 2.1(7) . . . . ? C23_2 C24_2 C25_2 C20_2 -3.7(7) . . . . ? C21_2 C20_2 C25_2 C24_2 2.0(7) . . . . ? S2_2 C20_2 C25_2 C24_2 -173.1(4) . . . . ? N3_2 C3_2 C26_2 C27_2 -59.0(4) . . . . ? N2_2 C3_2 C26_2 C27_2 119.0(4) . . . . ? C3_2 C26_2 C27_2 C28_2 173.2(3) . . . . ? C3_2 C26_2 C27_2 S3_2 -62.2(3) . . . . ? C31_2 S3_2 C27_2 C26_2 138.7(3) . . . . ? C31_2 S3_2 C27_2 C28_2 -95.9(3) . . . . ? C26_2 C27_2 C28_2 O3_2 -55.6(4) . . . . ? S3_2 C27_2 C28_2 O3_2 -177.5(2) . . . . ? C26_2 C27_2 C28_2 C30_2 60.7(4) . . . . ? S3_2 C27_2 C28_2 C30_2 -61.2(3) . . . . ? C26_2 C27_2 C28_2 C29_2 -174.0(3) . . . . ? S3_2 C27_2 C28_2 C29_2 64.2(3) . . . . ? C27_2 S3_2 C31_2 C32_2 -52.9(4) . . . . ? C27_2 S3_2 C31_2 C36_2 131.3(3) . . . . ? C36_2 C31_2 C32_2 C33_2 -1.0(6) . . . . ? S3_2 C31_2 C32_2 C33_2 -176.7(3) . . . . ? C31_2 C32_2 C33_2 C34_2 0.8(7) . . . . ? C32_2 C33_2 C34_2 C35_2 1.5(7) . . . . ? C33_2 C34_2 C35_2 C36_2 -3.6(7) . . . . ? C34_2 C35_2 C36_2 C31_2 3.4(7) . . . . ? C32_2 C31_2 C36_2 C35_2 -1.1(6) . . . . ? S3_2 C31_2 C36_2 C35_2 174.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 1.003 _refine_diff_density_min -0.509 _refine_diff_density_rms 0.096