data_sg2251 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H80 K2 N4 O9 Th' _chemical_formula_weight 1287.50 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' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Th' 'Th' -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 17.034(5) _cell_length_b 16.684(5) _cell_length_c 20.545(6) _cell_angle_alpha 90.00 _cell_angle_beta 94.161(5) _cell_angle_gamma 90.00 _cell_volume 5823(3) _cell_formula_units_Z 4 _cell_measurement_temperature 206(2) _cell_measurement_reflns_used 137 _cell_measurement_theta_min 1.22 _cell_measurement_theta_max 21.97 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.469 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2624 _exptl_absorpt_coefficient_mu 2.761 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6082 _exptl_absorpt_correction_T_max 0.7698 _exptl_absorpt_process_details 'SADABS, Bruker (2000)' _exptl_special_details ; Data collection is performed with four batch runs at phi = 0.00 deg (600 frames), at phi = 90.00 deg (600 frames), at phi = 180.00 deg (600 frames),and at phi = 270.00 deg (600 frames). A fifth batch run is collected at phi = 0.00 deg (50 frames) to monitor crystal and diffractometer stability. Frame width = 0.30 deg in omega. Data is merged, corrected for decay (if any), and treated with multi-scan absorption corrections (if required). All symmetry-equivalent reflections are merged for centrosymmetric data. Friedel pairs are not merged for noncentrosymmetric data. ; _diffrn_ambient_temperature 206(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1 _diffrn_reflns_number 41513 _diffrn_reflns_av_R_equivalents 0.1571 _diffrn_reflns_av_sigmaI/netI 0.1081 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 21.97 _reflns_number_total 7075 _reflns_number_gt 4890 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker (2000)' _computing_cell_refinement 'SMART, Bruker (2000)' _computing_data_reduction 'XPREP, Bruker (2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL, Bruker (2000)' _computing_publication_material 'SHELXTL, Bruker (2000)' _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^)+(0.0720P)^2^+43.9824P] 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 7075 _refine_ls_number_parameters 667 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1228 _refine_ls_R_factor_gt 0.0791 _refine_ls_wR_factor_ref 0.1824 _refine_ls_wR_factor_gt 0.1647 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.005 _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 Th1 Th 0.27561(3) 0.20456(4) 0.05357(3) 0.0320(2) Uani 1 1 d . . . K1 K 0.1051(2) 0.3275(3) 0.0999(2) 0.0609(12) Uani 1 1 d . . . K2 K 0.5859(3) 0.1674(2) -0.13778(19) 0.0612(12) Uani 1 1 d . . . N1 N 0.1391(7) 0.1499(8) 0.0687(6) 0.038(3) Uani 1 1 d . . . N2 N 0.1690(8) 0.2812(8) -0.0312(6) 0.042(3) Uani 1 1 d . . . N3 N 0.2798(7) 0.3554(7) 0.0738(6) 0.029(3) Uani 1 1 d . . . N4 N 0.2378(8) 0.2315(8) 0.1774(6) 0.041(4) Uani 1 1 d . . . C1 C 0.1109(9) 0.1314(9) 0.1296(8) 0.037(4) Uani 1 1 d . . . C2 C 0.0330(11) 0.1346(11) 0.1257(8) 0.053(5) Uani 1 1 d . . . H2A H 0.0009 0.1248 0.1601 0.064 Uiso 1 1 calc R . . C3 C 0.0061(11) 0.1559(11) 0.0602(8) 0.055(5) Uani 1 1 d . . . H3A H -0.0459 0.1653 0.0435 0.066 Uiso 1 1 calc R . . C4 C 0.0741(9) 0.1593(11) 0.0268(8) 0.043(4) Uani 1 1 d . . . C5 C 0.0822(9) 0.1643(10) -0.0452(7) 0.043(4) Uani 1 1 d . . . C6 C 0.0779(11) 0.0795(12) -0.0740(8) 0.061(6) Uani 1 1 d . . . H6A H 0.0225 0.0632 -0.0790 0.074 Uiso 1 1 calc R . . H6B H 0.0973 0.0815 -0.1177 0.074 Uiso 1 1 calc R . . C7 C 0.1233(11) 0.0161(9) -0.0353(9) 0.056(5) Uani 1 1 d . . . H7A H 0.1163 -0.0351 -0.0573 0.084 Uiso 1 1 calc R . . H7B H 0.1041 0.0125 0.0079 0.084 Uiso 1 1 calc R . . H7C H 0.1787 0.0301 -0.0316 0.084 Uiso 1 1 calc R . . C8 C 0.0129(10) 0.2158(11) -0.0801(8) 0.056(5) Uani 1 1 d . . . H8A H -0.0372 0.1890 -0.0740 0.067 Uiso 1 1 calc R . . H8B H 0.0117 0.2683 -0.0589 0.067 Uiso 1 1 calc R . . C9 C 0.0206(11) 0.2281(14) -0.1540(10) 0.079(7) Uani 1 1 d . . . H9A H -0.0236 0.2595 -0.1723 0.119 Uiso 1 1 calc R . . H9B H 0.0209 0.1764 -0.1756 0.119 Uiso 1 1 calc R . . H9C H 0.0693 0.2562 -0.1605 0.119 Uiso 1 1 calc R . . C10 C 0.1590(9) 0.2047(10) -0.0558(7) 0.037(4) Uani 1 1 d . . . C11 C 0.2257(11) 0.1816(10) -0.0849(7) 0.044(5) Uani 1 1 d . . . H11A H 0.2348 0.1310 -0.1030 0.053 Uiso 1 1 calc R . . C12 C 0.2779(10) 0.2471(12) -0.0826(8) 0.051(5) Uani 1 1 d . . . H12A H 0.3278 0.2492 -0.0993 0.062 Uiso 1 1 calc R . . C13 C 0.2400(8) 0.3090(9) -0.0501(8) 0.041(4) Uani 1 1 d . . . C14 C 0.2621(10) 0.3981(10) -0.0401(8) 0.046(5) Uani 1 1 d . . . C15 C 0.2035(12) 0.4503(11) -0.0829(8) 0.059(5) Uani 1 1 d . . . H15A H 0.1503 0.4401 -0.0695 0.070 Uiso 1 1 calc R . . H15B H 0.2156 0.5068 -0.0739 0.070 Uiso 1 1 calc R . . C16 C 0.2032(13) 0.4367(13) -0.1552(11) 0.091(8) Uani 1 1 d . . . H16A H 0.1654 0.4725 -0.1777 0.136 Uiso 1 1 calc R . . H16B H 0.1888 0.3816 -0.1651 0.136 Uiso 1 1 calc R . . H16C H 0.2553 0.4474 -0.1694 0.136 Uiso 1 1 calc R . . C17 C 0.3469(9) 0.4114(8) -0.0574(8) 0.040(4) Uani 1 1 d . . . H17A H 0.3813 0.3756 -0.0304 0.048 Uiso 1 1 calc R . . H17B H 0.3509 0.3959 -0.1031 0.048 Uiso 1 1 calc R . . C18 C 0.3766(11) 0.4954(10) -0.0484(10) 0.066(6) Uani 1 1 d . . . H18A H 0.4305 0.4983 -0.0606 0.099 Uiso 1 1 calc R . . H18B H 0.3746 0.5109 -0.0031 0.099 Uiso 1 1 calc R . . H18C H 0.3439 0.5313 -0.0758 0.099 Uiso 1 1 calc R . . C19 C 0.2570(8) 0.4141(9) 0.0313(7) 0.032(4) Uani 1 1 d . . . C20 C 0.2323(11) 0.4830(10) 0.0626(10) 0.055(5) Uani 1 1 d . . . H20A H 0.2091 0.5293 0.0436 0.066 Uiso 1 1 calc R . . C21 C 0.2509(10) 0.4661(11) 0.1308(9) 0.050(5) Uani 1 1 d . . . H21A H 0.2439 0.5011 0.1658 0.060 Uiso 1 1 calc R . . C22 C 0.2795(10) 0.3928(10) 0.1352(7) 0.039(4) Uani 1 1 d . . . C23 C 0.3232(10) 0.3517(10) 0.1931(8) 0.045(5) Uani 1 1 d . . . C24 C 0.4092(10) 0.3750(12) 0.1989(9) 0.058(5) Uani 1 1 d . . . H24A H 0.4356 0.3846 0.2399 0.070 Uiso 1 1 calc R . . C25 C 0.4510(12) 0.3823(14) 0.1381(10) 0.082(7) Uani 1 1 d . . . H25A H 0.5054 0.3971 0.1491 0.123 Uiso 1 1 calc R . . H25B H 0.4258 0.4232 0.1103 0.123 Uiso 1 1 calc R . . H25C H 0.4491 0.3314 0.1153 0.123 Uiso 1 1 calc R . . C26 C 0.2834(11) 0.3739(11) 0.2560(9) 0.059(5) Uani 1 1 d . . . H26A H 0.2918 0.4311 0.2649 0.071 Uiso 1 1 calc R . . H26B H 0.2265 0.3652 0.2486 0.071 Uiso 1 1 calc R . . C27 C 0.3137(13) 0.3261(14) 0.3159(9) 0.090(8) Uani 1 1 d . . . H27A H 0.2869 0.3437 0.3535 0.135 Uiso 1 1 calc R . . H27B H 0.3699 0.3347 0.3240 0.135 Uiso 1 1 calc R . . H27C H 0.3036 0.2695 0.3083 0.135 Uiso 1 1 calc R . . C28 C 0.3129(11) 0.2627(10) 0.1838(7) 0.042(4) Uani 1 1 d . . . C29 C 0.3689(9) 0.1988(10) 0.1809(7) 0.039(4) Uani 1 1 d . . . H29A H 0.4239 0.2029 0.1805 0.046 Uiso 1 1 calc R . . C30 C 0.3231(12) 0.1287(11) 0.1787(8) 0.053(5) Uani 1 1 d . . . H30A H 0.3428 0.0761 0.1775 0.064 Uiso 1 1 calc R . . C31 C 0.2457(10) 0.1492(10) 0.1785(7) 0.038(4) Uani 1 1 d . . . C32 C 0.1698(10) 0.1023(10) 0.1813(8) 0.045(4) Uani 1 1 d . . . C33 C 0.1386(11) 0.1198(12) 0.2497(8) 0.062(6) Uani 1 1 d . . . H33A H 0.1305 0.1776 0.2541 0.074 Uiso 1 1 calc R . . H33B H 0.0875 0.0934 0.2523 0.074 Uiso 1 1 calc R . . C34 C 0.1953(11) 0.0904(13) 0.3069(8) 0.074(7) Uani 1 1 d . . . H34A H 0.1734 0.1030 0.3480 0.111 Uiso 1 1 calc R . . H34B H 0.2458 0.1169 0.3051 0.111 Uiso 1 1 calc R . . H34C H 0.2024 0.0329 0.3035 0.111 Uiso 1 1 calc R . . C35 C 0.1861(12) 0.0109(10) 0.1729(9) 0.063(6) Uani 1 1 d . . . H35A H 0.2049 0.0030 0.1294 0.076 Uiso 1 1 calc R . . H35B H 0.2292 -0.0041 0.2047 0.076 Uiso 1 1 calc R . . C36 C 0.1198(14) -0.0461(14) 0.1802(11) 0.100(9) Uani 1 1 d . . . H36A H 0.1376 -0.1004 0.1730 0.151 Uiso 1 1 calc R . . H36B H 0.0767 -0.0333 0.1485 0.151 Uiso 1 1 calc R . . H36C H 0.1021 -0.0417 0.2239 0.151 Uiso 1 1 calc R . . C37 C -0.1022(14) 0.3341(18) 0.1247(14) 0.121(11) Uani 1 1 d . . . H37A H -0.0909 0.3344 0.0791 0.182 Uiso 1 1 calc R . . H37B H -0.1350 0.3798 0.1335 0.182 Uiso 1 1 calc R . . H37C H -0.1296 0.2851 0.1343 0.182 Uiso 1 1 calc R . . O1 O 0.0232(11) 0.4892(11) 0.0884(13) 0.124(7) Uani 1 1 d . . . C38 C -0.0391(13) 0.3398(14) 0.2297(14) 0.101(9) Uani 1 1 d . . . H38A H -0.0696 0.2928 0.2416 0.121 Uiso 1 1 calc R . . H38B H -0.0689 0.3877 0.2406 0.121 Uiso 1 1 calc R . . C39 C 0.040(2) 0.540(2) 0.1414(17) 0.163(16) Uani 1 1 d . . . H39A H 0.0446 0.5093 0.1814 0.244 Uiso 1 1 calc R . . H39B H -0.0016 0.5795 0.1435 0.244 Uiso 1 1 calc R . . H39C H 0.0897 0.5678 0.1361 0.244 Uiso 1 1 calc R . . O2 O -0.0318(11) 0.3386(11) 0.1637(10) 0.117(6) Uani 1 1 d . . . C40 C 0.0148(13) 0.5277(15) 0.0282(15) 0.105(10) Uani 1 1 d . . . H40A H 0.0657 0.5503 0.0184 0.126 Uiso 1 1 calc R . . H40B H -0.0223 0.5723 0.0310 0.126 Uiso 1 1 calc R . . C41 C 0.7451(11) 0.1598(12) -0.0120(10) 0.066(6) Uani 1 1 d . . . H41A H 0.7814 0.1200 -0.0221 0.080 Uiso 1 1 calc R . . C42 C 0.7622(13) 0.2386(14) -0.0217(10) 0.074(6) Uani 1 1 d . . . H42A H 0.8118 0.2529 -0.0353 0.089 Uiso 1 1 calc R . . C43 C 0.7084(11) 0.2965(13) -0.0120(10) 0.065(5) Uani 1 1 d . . . H43A H 0.7194 0.3504 -0.0212 0.078 Uiso 1 1 calc R . . C44 C 0.6375(10) 0.2754(10) 0.0115(8) 0.051(5) Uani 1 1 d . . . H44A H 0.6001 0.3152 0.0189 0.062 Uiso 1 1 calc R . . C45 C 0.6209(8) 0.1953(8) 0.0245(7) 0.031(4) Uani 1 1 d . . . C46 C 0.6735(9) 0.1377(9) 0.0129(7) 0.038(4) Uani 1 1 d . . . C47 C 0.6585(10) 0.0505(10) 0.0248(8) 0.044(4) Uani 1 1 d . . . H47A H 0.7016 0.0312 0.0557 0.053 Uiso 1 1 calc R . . C48 C 0.5834(11) 0.0362(10) 0.0558(8) 0.049(5) Uani 1 1 d . . . H48A H 0.5720 -0.0170 0.0668 0.059 Uiso 1 1 calc R . . C49 C 0.5316(10) 0.0914(11) 0.0692(8) 0.048(5) Uani 1 1 d . . . H49A H 0.4872 0.0759 0.0907 0.058 Uiso 1 1 calc R . . C50 C 0.5408(9) 0.1802(9) 0.0510(8) 0.040(4) Uani 1 1 d . . . H50A H 0.5372 0.2129 0.0909 0.048 Uiso 1 1 calc R . . C51 C 0.4699(9) 0.2011(10) 0.0028(9) 0.047(4) Uani 1 1 d . . . O3 O 0.4052(6) 0.2151(6) 0.0310(5) 0.041(3) Uani 1 1 d . . . O4 O 0.4762(7) 0.1997(9) -0.0561(6) 0.068(4) Uani 1 1 d . . . C52 C 0.6598(10) -0.0017(11) -0.0376(9) 0.046(4) Uani 1 1 d . . . O5 O 0.6321(8) 0.0268(7) -0.0897(6) 0.060(3) Uani 1 1 d . . . O6 O 0.6857(7) -0.0731(7) -0.0294(5) 0.049(3) Uani 1 1 d . . . C53 C 0.5363(17) 0.3825(15) -0.1286(13) 0.120(10) Uani 1 1 d . . . H53A H 0.5000 0.3582 -0.1001 0.180 Uiso 1 1 calc R . . H53B H 0.5103 0.4264 -0.1525 0.180 Uiso 1 1 calc R . . H53C H 0.5820 0.4026 -0.1027 0.180 Uiso 1 1 calc R . . O7 O 0.5603(9) 0.3245(8) -0.1731(7) 0.077(4) Uani 1 1 d . . . C54 C 0.6133(17) 0.3564(17) -0.2167(15) 0.134(12) Uani 1 1 d . . . H54A H 0.5828 0.3819 -0.2533 0.161 Uiso 1 1 calc R . . H54B H 0.6452 0.3981 -0.1939 0.161 Uiso 1 1 calc R . . C55 C 0.660(3) 0.304(2) -0.240(2) 0.25(3) Uani 1 1 d . . . H55A H 0.7006 0.3350 -0.2598 0.299 Uiso 1 1 calc R . . H55B H 0.6291 0.2775 -0.2756 0.299 Uiso 1 1 calc R . . O8 O 0.6986(10) 0.2451(11) -0.2071(8) 0.095(5) Uani 1 1 d . . . C56 C 0.7758(17) 0.255(3) -0.2031(15) 0.177(17) Uani 1 1 d . . . H56A H 0.8004 0.2144 -0.1746 0.265 Uiso 1 1 calc R . . H56B H 0.7888 0.3077 -0.1857 0.265 Uiso 1 1 calc R . . H56C H 0.7950 0.2499 -0.2463 0.265 Uiso 1 1 calc R . . C57 C 0.6391(14) 0.0953(14) -0.3051(11) 0.096(8) Uani 1 1 d . . . H57A H 0.6657 0.1461 -0.2965 0.144 Uiso 1 1 calc R . . H57B H 0.6202 0.0927 -0.3508 0.144 Uiso 1 1 calc R . . H57C H 0.6755 0.0516 -0.2951 0.144 Uiso 1 1 calc R . . O9 O 0.5754(11) 0.0890(11) -0.2662(9) 0.124(7) Uani 1 1 d . . . C58 C 0.5324(14) 0.0223(12) -0.2696(10) 0.083(7) Uani 1 1 d . . . H58A H 0.5666 -0.0231 -0.2567 0.099 Uiso 1 1 calc R . . H58B H 0.5129 0.0138 -0.3151 0.099 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 Th1 0.0397(4) 0.0310(3) 0.0265(3) -0.0045(3) 0.0110(2) -0.0024(4) K1 0.048(2) 0.075(3) 0.061(3) -0.015(2) 0.015(2) 0.005(2) K2 0.097(3) 0.049(3) 0.041(2) 0.0033(19) 0.028(2) 0.007(2) N1 0.039(8) 0.056(9) 0.019(7) 0.004(6) 0.010(6) -0.011(7) N2 0.048(9) 0.040(9) 0.037(8) 0.003(7) 0.008(7) -0.004(7) N3 0.036(7) 0.015(7) 0.041(9) 0.019(6) 0.025(7) 0.009(6) N4 0.048(9) 0.055(10) 0.021(7) -0.004(6) 0.012(6) -0.023(7) C1 0.035(10) 0.031(10) 0.045(11) -0.008(8) 0.007(8) -0.026(8) C2 0.060(13) 0.068(14) 0.033(11) 0.000(9) 0.012(9) -0.027(10) C3 0.061(13) 0.060(13) 0.042(12) 0.003(9) 0.002(10) -0.008(10) C4 0.030(10) 0.066(12) 0.033(10) 0.010(9) -0.006(9) -0.021(9) C5 0.046(11) 0.060(12) 0.023(9) -0.005(8) 0.009(8) -0.024(9) C6 0.066(13) 0.081(15) 0.036(11) 0.000(10) -0.003(10) -0.028(11) C7 0.090(15) 0.024(10) 0.054(12) -0.012(9) 0.015(11) -0.023(10) C8 0.043(10) 0.072(14) 0.052(12) 0.013(10) -0.009(9) -0.005(10) C9 0.040(11) 0.12(2) 0.072(15) 0.010(13) -0.012(10) -0.001(12) C10 0.056(11) 0.029(9) 0.027(8) 0.003(8) 0.020(8) -0.007(9) C11 0.077(14) 0.034(11) 0.020(8) -0.005(7) 0.006(9) -0.013(9) C12 0.038(11) 0.077(14) 0.039(11) 0.001(10) -0.001(9) 0.007(11) C13 0.026(10) 0.028(10) 0.065(11) -0.024(9) -0.013(9) 0.009(7) C14 0.045(10) 0.053(12) 0.041(11) -0.007(9) 0.013(8) 0.006(9) C15 0.085(15) 0.051(13) 0.042(11) 0.017(9) 0.017(10) 0.014(11) C16 0.105(19) 0.072(16) 0.099(19) 0.040(14) 0.034(15) 0.024(14) C17 0.057(11) 0.017(9) 0.047(10) -0.003(7) 0.008(9) -0.001(8) C18 0.074(14) 0.047(12) 0.082(15) 0.010(11) 0.044(12) -0.004(10) C19 0.025(9) 0.028(10) 0.043(10) 0.017(8) 0.009(7) 0.006(7) C20 0.064(13) 0.029(11) 0.071(14) -0.008(10) 0.002(11) 0.016(9) C21 0.046(11) 0.046(13) 0.059(13) -0.025(10) 0.006(10) -0.011(9) C22 0.050(11) 0.039(11) 0.029(10) -0.014(9) 0.010(8) -0.016(9) C23 0.064(13) 0.033(11) 0.037(10) 0.011(8) -0.007(9) -0.001(9) C24 0.036(11) 0.089(16) 0.048(12) 0.000(11) -0.010(9) -0.006(10) C25 0.080(16) 0.081(17) 0.084(17) 0.015(13) 0.008(13) 0.000(12) C26 0.065(13) 0.053(12) 0.063(13) -0.012(10) 0.029(11) -0.010(10) C27 0.109(18) 0.12(2) 0.041(13) -0.023(13) 0.026(12) -0.013(15) C28 0.054(12) 0.051(12) 0.022(9) -0.005(8) 0.012(8) 0.003(9) C29 0.032(9) 0.038(10) 0.047(10) -0.012(9) 0.011(7) 0.001(9) C30 0.082(15) 0.044(13) 0.035(10) -0.005(9) 0.018(10) 0.021(11) C31 0.042(11) 0.040(11) 0.034(10) 0.011(8) 0.017(8) 0.004(9) C32 0.050(11) 0.052(12) 0.034(10) 0.004(9) 0.008(9) -0.004(9) C33 0.068(13) 0.070(14) 0.048(12) 0.002(10) 0.012(10) -0.035(11) C34 0.086(15) 0.110(18) 0.028(11) 0.021(11) 0.018(10) -0.020(13) C35 0.101(16) 0.035(11) 0.055(12) -0.002(9) 0.011(11) -0.011(11) C36 0.12(2) 0.081(17) 0.098(19) 0.027(14) -0.020(16) -0.048(15) C37 0.064(17) 0.16(3) 0.14(3) 0.04(2) 0.048(18) 0.048(18) O1 0.110(14) 0.087(14) 0.18(2) 0.047(15) 0.064(15) 0.028(11) C38 0.10(2) 0.068(16) 0.14(3) 0.010(16) 0.05(2) -0.025(13) C39 0.17(3) 0.14(3) 0.17(3) -0.07(3) -0.01(3) 0.08(3) O2 0.102(14) 0.137(16) 0.121(16) 0.028(13) 0.066(13) 0.043(12) C40 0.054(16) 0.07(2) 0.19(3) 0.004(18) 0.043(19) 0.001(13) C41 0.049(12) 0.046(13) 0.108(17) -0.021(12) 0.032(12) -0.018(10) C42 0.067(14) 0.078(16) 0.083(16) 0.008(12) 0.045(12) 0.002(13) C43 0.062(13) 0.043(11) 0.093(15) 0.002(12) 0.020(11) -0.016(12) C44 0.048(11) 0.046(13) 0.061(12) -0.025(9) 0.012(9) 0.003(9) C45 0.040(9) 0.014(9) 0.041(9) -0.002(7) 0.010(7) -0.007(8) C46 0.039(10) 0.036(11) 0.039(10) -0.013(8) 0.018(8) -0.003(8) C47 0.064(12) 0.039(11) 0.031(10) -0.015(8) 0.014(9) -0.010(9) C48 0.075(14) 0.031(11) 0.043(11) 0.008(8) 0.021(10) -0.009(10) C49 0.044(11) 0.064(13) 0.040(11) 0.006(9) 0.029(9) 0.001(10) C50 0.052(11) 0.036(11) 0.034(10) -0.004(7) 0.012(8) -0.013(8) C51 0.033(10) 0.034(10) 0.074(14) -0.008(10) 0.006(10) -0.007(9) O3 0.031(6) 0.038(7) 0.056(7) -0.015(6) 0.013(5) -0.001(5) O4 0.058(8) 0.118(12) 0.029(7) -0.009(8) 0.017(6) 0.002(8) C52 0.052(12) 0.041(12) 0.048(12) 0.007(10) 0.014(9) -0.001(9) O5 0.096(10) 0.040(8) 0.044(8) -0.002(6) 0.011(7) 0.009(7) O6 0.075(9) 0.030(7) 0.041(7) -0.002(5) -0.004(6) 0.000(6) C53 0.17(3) 0.067(18) 0.12(2) 0.011(17) -0.01(2) 0.004(18) O7 0.101(11) 0.054(9) 0.079(10) 0.022(8) 0.037(9) 0.012(8) C54 0.14(3) 0.12(2) 0.15(3) 0.11(2) 0.03(2) 0.02(2) C55 0.33(6) 0.18(4) 0.28(5) 0.15(4) 0.26(5) 0.18(4) O8 0.088(12) 0.102(13) 0.102(12) 0.016(10) 0.052(10) 0.017(10) C56 0.08(2) 0.33(5) 0.12(3) 0.01(3) 0.028(19) 0.02(3) C57 0.105(19) 0.097(19) 0.091(18) -0.002(15) 0.036(16) -0.001(15) O9 0.149(16) 0.083(13) 0.152(17) -0.015(11) 0.100(14) -0.011(12) C58 0.14(2) 0.049(13) 0.064(16) -0.028(11) 0.021(13) -0.018(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 Th1 O3 2.294(9) . ? Th1 O6 2.353(11) 3_655 ? Th1 N1 2.537(12) . ? Th1 N3 2.551(11) . ? Th1 N4 2.708(12) . ? Th1 N2 2.739(13) . ? Th1 C13 2.784(17) . ? Th1 C31 2.810(15) . ? Th1 C12 2.889(17) . ? Th1 C28 2.873(15) . ? Th1 C10 2.888(15) . ? Th1 C30 2.927(17) . ? K1 O2 2.763(16) . ? K1 O1 3.039(18) . ? K1 N2 3.076(13) . ? K1 N1 3.095(14) . ? K1 N3 3.096(12) . ? K1 N4 3.113(15) . ? K1 C4 3.208(18) . ? K1 C22 3.198(16) . ? K1 C1 3.329(16) . ? K1 C19 3.362(14) . ? K1 C3 3.392(18) . ? K1 C21 3.419(16) . ? K2 O5 2.644(13) . ? K2 O4 2.656(12) . ? K2 O7 2.745(13) . ? K2 O8 2.790(16) . ? K2 O9 2.939(19) . ? K2 C55 3.40(3) . ? K2 C46 3.375(16) . ? K2 C45 3.377(15) . ? N1 C4 1.362(18) . ? N1 C1 1.405(19) . ? N2 C13 1.377(19) . ? N2 C10 1.378(19) . ? N3 C19 1.351(17) . ? N3 C22 1.407(18) . ? N4 C28 1.38(2) . ? N4 C31 1.38(2) . ? C1 C2 1.32(2) . ? C1 C32 1.49(2) . ? C2 C3 1.44(2) . ? C3 C4 1.39(2) . ? C4 C5 1.50(2) . ? C5 C10 1.50(2) . ? C5 C6 1.53(2) . ? C5 C8 1.59(2) . ? C6 C7 1.50(2) . ? C8 C9 1.55(2) . ? C10 C11 1.38(2) . ? C11 C12 1.41(2) . ? C12 C13 1.41(2) . ? C13 C14 1.54(2) . ? C14 C19 1.50(2) . ? C14 C17 1.53(2) . ? C14 C15 1.55(2) . ? C15 C16 1.50(3) . ? C17 C18 1.50(2) . ? C19 C20 1.40(2) . ? C20 C21 1.44(2) . ? C21 C22 1.32(2) . ? C22 C23 1.52(2) . ? C23 C28 1.51(2) . ? C23 C24 1.51(2) . ? C23 C26 1.55(2) . ? C24 C25 1.49(2) . ? C26 C27 1.52(3) . ? C28 C29 1.43(2) . ? C29 C30 1.40(2) . ? C30 C31 1.36(2) . ? C31 C32 1.52(2) . ? C32 C33 1.56(2) . ? C32 C35 1.56(2) . ? C33 C34 1.55(2) . ? C35 C36 1.49(2) . ? C37 O2 1.39(3) . ? O1 C39 1.40(3) . ? O1 C40 1.39(3) . ? C38 O2 1.37(3) . ? C38 C38 1.52(5) 2 ? C40 C40 1.54(5) 3_565 ? C41 C42 1.36(3) . ? C41 C46 1.41(2) . ? C42 C43 1.36(3) . ? C43 C44 1.38(2) . ? C44 C45 1.40(2) . ? C45 C46 1.35(2) . ? C45 C50 1.53(2) . ? C46 C47 1.50(2) . ? C47 C48 1.49(2) . ? C47 C52 1.55(2) . ? C48 C49 1.32(2) . ? C49 C50 1.54(2) . ? C50 C51 1.55(2) . ? C51 O4 1.22(2) . ? C51 O3 1.304(18) . ? C52 O5 1.234(19) . ? C52 O6 1.278(19) . ? O6 Th1 2.353(11) 3_655 ? C53 O7 1.41(3) . ? O7 C54 1.42(3) . ? C54 C55 1.30(4) . ? C55 O8 1.33(3) . ? O8 C56 1.32(3) . ? C57 O9 1.40(2) . ? O9 C58 1.33(2) . ? C58 C58 1.41(4) 2_654 ? 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 O3 Th1 O6 75.0(4) . 3_655 ? O3 Th1 N1 162.9(4) . . ? O6 Th1 N1 87.9(4) 3_655 . ? O3 Th1 N3 86.7(4) . . ? O6 Th1 N3 161.6(4) 3_655 . ? N1 Th1 N3 110.4(4) . . ? O3 Th1 N4 118.4(4) . . ? O6 Th1 N4 116.3(4) 3_655 . ? N1 Th1 N4 70.2(4) . . ? N3 Th1 N4 71.8(4) . . ? O3 Th1 N2 116.0(4) . . ? O6 Th1 N2 118.9(4) 3_655 . ? N1 Th1 N2 71.0(4) . . ? N3 Th1 N2 69.7(4) . . ? N4 Th1 N2 109.2(4) . . ? O3 Th1 C13 87.5(4) . . ? O6 Th1 C13 118.1(4) 3_655 . ? N1 Th1 C13 99.7(4) . . ? N3 Th1 C13 60.6(4) . . ? N4 Th1 C13 124.2(4) . . ? N2 Th1 C13 28.9(4) . . ? O3 Th1 C31 116.8(4) . . ? O6 Th1 C31 87.6(4) 3_655 . ? N1 Th1 C31 62.7(4) . . ? N3 Th1 C31 100.4(4) . . ? N4 Th1 C31 28.9(4) . . ? N2 Th1 C31 125.4(4) . . ? C13 Th1 C31 149.4(5) . . ? O3 Th1 C12 72.8(4) . . ? O6 Th1 C12 90.1(5) 3_655 . ? N1 Th1 C12 106.5(4) . . ? N3 Th1 C12 85.0(5) . . ? N4 Th1 C12 152.9(5) . . ? N2 Th1 C12 47.5(4) . . ? C13 Th1 C12 28.7(5) . . ? C31 Th1 C12 169.0(5) . . ? O3 Th1 C28 90.6(4) . . ? O6 Th1 C28 117.7(4) 3_655 . ? N1 Th1 C28 98.6(4) . . ? N3 Th1 C28 60.9(4) . . ? N4 Th1 C28 28.4(4) . . ? N2 Th1 C28 121.7(4) . . ? C13 Th1 C28 121.5(5) . . ? C31 Th1 C28 45.8(5) . . ? C12 Th1 C28 143.2(5) . . ? O3 Th1 C10 117.4(4) . . ? O6 Th1 C10 91.4(4) 3_655 . ? N1 Th1 C10 60.8(4) . . ? N3 Th1 C10 97.8(4) . . ? N4 Th1 C10 122.3(4) . . ? N2 Th1 C10 28.2(4) . . ? C13 Th1 C10 46.0(4) . . ? C31 Th1 C10 123.4(4) . . ? C12 Th1 C10 45.9(4) . . ? C28 Th1 C10 144.8(5) . . ? O3 Th1 C30 90.1(5) . . ? O6 Th1 C30 73.6(4) 3_655 . ? N1 Th1 C30 86.2(5) . . ? N3 Th1 C30 106.3(4) . . ? N4 Th1 C30 46.8(4) . . ? N2 Th1 C30 152.7(4) . . ? C13 Th1 C30 166.8(5) . . ? C31 Th1 C30 27.4(4) . . ? C12 Th1 C30 159.1(5) . . ? C28 Th1 C30 45.6(5) . . ? C10 Th1 C30 144.5(5) . . ? O2 K1 O1 65.1(5) . . ? O2 K1 N2 142.8(6) . . ? O1 K1 N2 110.2(5) . . ? O2 K1 N1 109.8(5) . . ? O1 K1 N1 157.8(6) . . ? N2 K1 N1 59.7(3) . . ? O2 K1 N3 157.9(6) . . ? O1 K1 N3 107.1(4) . . ? N2 K1 N3 58.7(3) . . ? N1 K1 N3 84.9(3) . . ? O2 K1 N4 113.5(5) . . ? O1 K1 N4 144.0(6) . . ? N2 K1 N4 91.6(3) . . ? N1 K1 N4 58.2(3) . . ? N3 K1 N4 59.6(3) . . ? O2 K1 C4 99.5(5) . . ? O1 K1 C4 133.0(6) . . ? N2 K1 C4 55.1(4) . . ? N1 K1 C4 24.9(3) . . ? N3 K1 C4 100.3(4) . . ? N4 K1 C4 83.0(4) . . ? O2 K1 C22 132.2(6) . . ? O1 K1 C22 97.4(5) . . ? N2 K1 C22 84.4(4) . . ? N1 K1 C22 100.8(4) . . ? N3 K1 C22 25.8(3) . . ? N4 K1 C22 55.3(4) . . ? C4 K1 C22 121.5(4) . . ? O2 K1 C1 89.6(5) . . ? O1 K1 C1 153.5(5) . . ? N2 K1 C1 84.6(4) . . ? N1 K1 C1 24.9(3) . . ? N3 K1 C1 99.4(4) . . ? N4 K1 C1 52.4(4) . . ? C4 K1 C1 39.4(4) . . ? C22 K1 C1 106.2(4) . . ? O2 K1 C19 150.7(5) . . ? O1 K1 C19 87.0(4) . . ? N2 K1 C19 53.8(4) . . ? N1 K1 C19 99.4(4) . . ? N3 K1 C19 23.7(3) . . ? N4 K1 C19 83.3(3) . . ? C4 K1 C19 106.6(4) . . ? C22 K1 C19 38.6(4) . . ? C1 K1 C19 119.1(4) . . ? O2 K1 C3 75.4(5) . . ? O1 K1 C3 120.9(6) . . ? N2 K1 C3 77.2(4) . . ? N1 K1 C3 40.5(4) . . ? N3 K1 C3 123.6(4) . . ? N4 K1 C3 91.1(4) . . ? C4 K1 C3 24.1(4) . . ? C22 K1 C3 141.2(5) . . ? C1 K1 C3 38.9(4) . . ? C19 K1 C3 130.3(4) . . ? O2 K1 C21 119.6(6) . . ? O1 K1 C21 74.7(5) . . ? N2 K1 C21 91.9(4) . . ? N1 K1 C21 122.8(4) . . ? N3 K1 C21 40.2(4) . . ? N4 K1 C21 76.2(4) . . ? C4 K1 C21 140.5(4) . . ? C22 K1 C21 22.6(4) . . ? C1 K1 C21 128.2(4) . . ? C19 K1 C21 38.4(4) . . ? C3 K1 C21 163.2(5) . . ? O5 K2 O4 98.5(4) . . ? O5 K2 O7 169.5(5) . . ? O4 K2 O7 82.4(4) . . ? O5 K2 O8 113.9(5) . . ? O4 K2 O8 140.4(5) . . ? O7 K2 O8 61.6(5) . . ? O5 K2 O9 86.4(5) . . ? O4 K2 O9 131.1(5) . . ? O7 K2 O9 100.9(5) . . ? O8 K2 O9 75.4(5) . . ? O5 K2 C55 135.3(6) . . ? O4 K2 C55 124.3(6) . . ? O7 K2 C55 42.0(6) . . ? O8 K2 C55 22.2(7) . . ? O9 K2 C55 75.3(9) . . ? O5 K2 C46 55.0(4) . . ? O4 K2 C46 74.6(4) . . ? O7 K2 C46 115.7(4) . . ? O8 K2 C46 105.2(5) . . ? O9 K2 C46 138.8(5) . . ? C55 K2 C46 120.3(10) . . ? O5 K2 C45 74.1(4) . . ? O4 K2 C45 55.3(4) . . ? O7 K2 C45 98.2(4) . . ? O8 K2 C45 111.2(5) . . ? O9 K2 C45 160.5(5) . . ? C55 K2 C45 118.0(10) . . ? C46 K2 C45 23.0(3) . . ? C4 N1 C1 105.8(12) . . ? C4 N1 Th1 126.3(9) . . ? C1 N1 Th1 124.3(9) . . ? C4 N1 K1 82.2(10) . . ? C1 N1 K1 86.9(8) . . ? Th1 N1 K1 82.4(4) . . ? C13 N2 C10 107.3(12) . . ? C13 N2 Th1 77.4(9) . . ? C10 N2 Th1 81.9(9) . . ? C13 N2 K1 122.4(10) . . ? C10 N2 K1 120.7(9) . . ? Th1 N2 K1 79.7(3) . . ? C19 N3 C22 103.8(12) . . ? C19 N3 Th1 127.3(10) . . ? C22 N3 Th1 125.6(9) . . ? C19 N3 K1 89.2(8) . . ? C22 N3 K1 81.2(8) . . ? Th1 N3 K1 82.2(3) . . ? C28 N4 C31 106.6(14) . . ? C28 N4 Th1 82.5(8) . . ? C31 N4 Th1 79.7(8) . . ? C28 N4 K1 119.2(10) . . ? C31 N4 K1 125.9(10) . . ? Th1 N4 K1 79.5(3) . . ? C2 C1 N1 110.1(14) . . ? C2 C1 C32 132.5(15) . . ? N1 C1 C32 116.8(14) . . ? C2 C1 K1 86.1(11) . . ? N1 C1 K1 68.2(8) . . ? C32 C1 K1 117.4(9) . . ? C1 C2 C3 108.5(16) . . ? C1 C2 K1 71.7(10) . . ? C3 C2 K1 73.9(10) . . ? C4 C3 C2 104.6(16) . . ? C4 C3 K1 70.5(10) . . ? C2 C3 K1 82.1(10) . . ? N1 C4 C3 110.7(14) . . ? N1 C4 C5 120.1(14) . . ? C3 C4 C5 129.0(15) . . ? N1 C4 K1 72.9(9) . . ? C3 C4 K1 85.4(11) . . ? C5 C4 K1 112.9(10) . . ? C10 C5 C4 108.2(12) . . ? C10 C5 C6 112.0(14) . . ? C4 C5 C6 108.9(14) . . ? C10 C5 C8 108.6(13) . . ? C4 C5 C8 111.0(14) . . ? C6 C5 C8 108.2(13) . . ? C7 C6 C5 115.9(14) . . ? C9 C8 C5 113.7(14) . . ? C11 C10 N2 109.5(13) . . ? C11 C10 C5 133.8(15) . . ? N2 C10 C5 116.6(14) . . ? C11 C10 Th1 78.2(9) . . ? N2 C10 Th1 69.9(8) . . ? C5 C10 Th1 116.4(9) . . ? C10 C11 C12 107.9(15) . . ? C10 C11 Th1 74.5(9) . . ? C12 C11 Th1 74.2(9) . . ? C11 C12 C13 105.9(15) . . ? C11 C12 Th1 77.8(10) . . ? C13 C12 Th1 71.5(10) . . ? N2 C13 C12 109.2(14) . . ? N2 C13 C14 119.9(13) . . ? C12 C13 C14 130.7(15) . . ? N2 C13 Th1 73.8(9) . . ? C12 C13 Th1 79.8(10) . . ? C14 C13 Th1 117.6(10) . . ? C19 C14 C17 108.9(13) . . ? C19 C14 C13 105.7(14) . . ? C17 C14 C13 109.5(13) . . ? C19 C14 C15 111.9(13) . . ? C17 C14 C15 111.7(14) . . ? C13 C14 C15 108.9(14) . . ? C16 C15 C14 115.6(15) . . ? C18 C17 C14 115.0(14) . . ? N3 C19 C20 112.4(14) . . ? N3 C19 C14 118.0(13) . . ? C20 C19 C14 129.6(15) . . ? N3 C19 K1 67.1(7) . . ? C20 C19 K1 83.9(10) . . ? C14 C19 K1 115.8(10) . . ? C19 C20 C21 103.6(15) . . ? C19 C20 K1 72.7(9) . . ? C21 C20 K1 74.8(10) . . ? C22 C21 C20 107.6(15) . . ? C22 C21 K1 69.2(10) . . ? C20 C21 K1 81.1(10) . . ? C21 C22 N3 112.0(15) . . ? C21 C22 C23 129.1(15) . . ? N3 C22 C23 117.9(15) . . ? C21 C22 K1 88.1(10) . . ? N3 C22 K1 73.1(8) . . ? C23 C22 K1 114.7(10) . . ? C28 C23 C24 111.5(15) . . ? C28 C23 C22 107.4(13) . . ? C24 C23 C22 111.2(14) . . ? C28 C23 C26 106.8(14) . . ? C24 C23 C26 110.8(14) . . ? C22 C23 C26 109.1(14) . . ? C25 C24 C23 118.5(16) . . ? C27 C26 C23 113.9(15) . . ? N4 C28 C29 109.3(15) . . ? N4 C28 C23 118.9(15) . . ? C29 C28 C23 131.8(17) . . ? N4 C28 Th1 69.1(8) . . ? C29 C28 Th1 79.2(9) . . ? C23 C28 Th1 117.9(10) . . ? C30 C29 C28 104.6(14) . . ? C30 C29 Th1 74.8(9) . . ? C28 C29 Th1 72.3(9) . . ? C31 C30 C29 109.0(15) . . ? C31 C30 Th1 71.5(9) . . ? C29 C30 Th1 77.6(9) . . ? C30 C31 N4 110.0(15) . . ? C30 C31 C32 134.4(16) . . ? N4 C31 C32 115.6(14) . . ? C30 C31 Th1 81.1(9) . . ? N4 C31 Th1 71.4(8) . . ? C32 C31 Th1 114.6(10) . . ? C1 C32 C31 109.7(13) . . ? C1 C32 C33 109.0(14) . . ? C31 C32 C33 106.5(13) . . ? C1 C32 C35 110.8(14) . . ? C31 C32 C35 109.9(14) . . ? C33 C32 C35 110.9(14) . . ? C34 C33 C32 112.9(16) . . ? C36 C35 C32 118.0(18) . . ? C39 O1 C40 114(2) . . ? C39 O1 K1 114.4(18) . . ? C40 O1 K1 119.7(17) . . ? O2 C38 C38 114(3) . 2 ? C38 O2 C37 115.7(18) . . ? C38 O2 K1 127.6(17) . . ? C37 O2 K1 116.3(15) . . ? O1 C40 C40 113(3) . 3_565 ? C42 C41 C46 120.4(18) . . ? C43 C42 C41 120.8(19) . . ? C42 C43 C44 119.2(19) . . ? C43 C44 C45 120.3(16) . . ? C46 C45 C44 120.2(14) . . ? C46 C45 C50 124.7(13) . . ? C44 C45 C50 115.1(13) . . ? C46 C45 K2 78.4(9) . . ? C44 C45 K2 88.1(9) . . ? C50 C45 K2 103.3(9) . . ? C45 C46 C41 118.9(15) . . ? C45 C46 C47 122.6(14) . . ? C41 C46 C47 118.5(15) . . ? C45 C46 K2 78.6(9) . . ? C41 C46 K2 88.0(11) . . ? C47 C46 K2 102.9(9) . . ? C48 C47 C46 112.8(14) . . ? C48 C47 C52 109.1(13) . . ? C46 C47 C52 113.4(14) . . ? C49 C48 C47 125.8(16) . . ? C48 C49 C50 122.7(15) . . ? C45 C50 C51 114.3(13) . . ? C45 C50 C49 110.8(13) . . ? C51 C50 C49 106.5(13) . . ? O4 C51 O3 125.6(15) . . ? O4 C51 C50 120.6(15) . . ? O3 C51 C50 113.7(15) . . ? C51 O3 Th1 158.9(10) . . ? C51 O4 K2 138.2(11) . . ? O5 C52 O6 125.4(16) . . ? O5 C52 C47 118.3(16) . . ? O6 C52 C47 116.2(16) . . ? C52 O5 K2 138.6(11) . . ? C52 O6 Th1 160.2(11) . 3_655 ? C54 O7 C53 112(2) . . ? C54 O7 K2 115.4(14) . . ? C53 O7 K2 122.0(13) . . ? C55 C54 O7 114(2) . . ? C54 C55 O8 127(3) . . ? C54 C55 K2 87.9(17) . . ? O8 C55 K2 52.3(13) . . ? C55 O8 C56 113(3) . . ? C55 O8 K2 105.5(18) . . ? C56 O8 K2 138.1(19) . . ? C58 O9 C57 118.7(18) . . ? C58 O9 K2 114.6(12) . . ? C57 O9 K2 118.8(15) . . ? O9 C58 C58 114.8(13) . 2_654 ? 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 O3 Th1 N1 C4 -101.8(18) . . . . ? O6 Th1 N1 C4 -106.0(13) 3_655 . . . ? N3 Th1 N1 C4 74.2(13) . . . . ? N4 Th1 N1 C4 135.1(14) . . . . ? N2 Th1 N1 C4 15.6(13) . . . . ? C13 Th1 N1 C4 12.1(14) . . . . ? C31 Th1 N1 C4 165.6(15) . . . . ? C12 Th1 N1 C4 -16.6(14) . . . . ? C28 Th1 N1 C4 136.3(13) . . . . ? C10 Th1 N1 C4 -13.3(12) . . . . ? C30 Th1 N1 C4 -179.8(14) . . . . ? O3 Th1 N1 C1 102.7(16) . . . . ? O6 Th1 N1 C1 98.5(12) 3_655 . . . ? N3 Th1 N1 C1 -81.2(12) . . . . ? N4 Th1 N1 C1 -20.4(11) . . . . ? N2 Th1 N1 C1 -139.9(13) . . . . ? C13 Th1 N1 C1 -143.4(12) . . . . ? C31 Th1 N1 C1 10.1(11) . . . . ? C12 Th1 N1 C1 -172.1(12) . . . . ? C28 Th1 N1 C1 -19.2(12) . . . . ? C10 Th1 N1 C1 -168.8(13) . . . . ? C30 Th1 N1 C1 24.8(12) . . . . ? O3 Th1 N1 K1 -176.3(11) . . . . ? O6 Th1 N1 K1 179.4(3) 3_655 . . . ? N3 Th1 N1 K1 -0.3(4) . . . . ? N4 Th1 N1 K1 60.5(4) . . . . ? N2 Th1 N1 K1 -58.9(3) . . . . ? C13 Th1 N1 K1 -62.4(4) . . . . ? C31 Th1 N1 K1 91.1(5) . . . . ? C12 Th1 N1 K1 -91.1(4) . . . . ? C28 Th1 N1 K1 61.8(4) . . . . ? C10 Th1 N1 K1 -87.8(5) . . . . ? C30 Th1 N1 K1 105.7(4) . . . . ? O2 K1 N1 C4 68.7(10) . . . . ? O1 K1 N1 C4 -3.8(15) . . . . ? N2 K1 N1 C4 -71.6(8) . . . . ? N3 K1 N1 C4 -128.2(8) . . . . ? N4 K1 N1 C4 174.7(9) . . . . ? C22 K1 N1 C4 -148.5(8) . . . . ? C1 K1 N1 C4 106.4(12) . . . . ? C19 K1 N1 C4 -109.3(8) . . . . ? C3 K1 N1 C4 35.3(8) . . . . ? C21 K1 N1 C4 -142.4(9) . . . . ? O2 K1 N1 C1 -37.7(10) . . . . ? O1 K1 N1 C1 -110.2(13) . . . . ? N2 K1 N1 C1 -178.1(10) . . . . ? N3 K1 N1 C1 125.4(9) . . . . ? N4 K1 N1 C1 68.2(8) . . . . ? C4 K1 N1 C1 -106.4(12) . . . . ? C22 K1 N1 C1 105.1(9) . . . . ? C19 K1 N1 C1 144.2(8) . . . . ? C3 K1 N1 C1 -71.2(9) . . . . ? C21 K1 N1 C1 111.2(9) . . . . ? O2 K1 N1 Th1 -162.9(5) . . . . ? O1 K1 N1 Th1 124.6(11) . . . . ? N2 K1 N1 Th1 56.7(3) . . . . ? N3 K1 N1 Th1 0.2(3) . . . . ? N4 K1 N1 Th1 -57.0(3) . . . . ? C4 K1 N1 Th1 128.4(9) . . . . ? C22 K1 N1 Th1 -20.1(4) . . . . ? C1 K1 N1 Th1 -125.2(9) . . . . ? C19 K1 N1 Th1 19.0(4) . . . . ? C3 K1 N1 Th1 163.6(7) . . . . ? C21 K1 N1 Th1 -14.0(5) . . . . ? O3 Th1 N2 C13 -9.9(9) . . . . ? O6 Th1 N2 C13 -96.4(9) 3_655 . . . ? N1 Th1 N2 C13 -172.9(9) . . . . ? N3 Th1 N2 C13 65.7(8) . . . . ? N4 Th1 N2 C13 127.0(8) . . . . ? C31 Th1 N2 C13 154.1(8) . . . . ? C12 Th1 N2 C13 -36.7(9) . . . . ? C28 Th1 N2 C13 98.6(9) . . . . ? C10 Th1 N2 C13 -109.8(12) . . . . ? C30 Th1 N2 C13 152.0(10) . . . . ? O3 Th1 N2 C10 100.0(8) . . . . ? O6 Th1 N2 C10 13.4(9) 3_655 . . . ? N1 Th1 N2 C10 -63.1(8) . . . . ? N3 Th1 N2 C10 175.5(9) . . . . ? N4 Th1 N2 C10 -123.2(8) . . . . ? C13 Th1 N2 C10 109.8(12) . . . . ? C31 Th1 N2 C10 -96.1(9) . . . . ? C12 Th1 N2 C10 73.1(9) . . . . ? C28 Th1 N2 C10 -151.6(8) . . . . ? C30 Th1 N2 C10 -98.2(12) . . . . ? O3 Th1 N2 K1 -136.6(3) . . . . ? O6 Th1 N2 K1 136.8(4) 3_655 . . . ? N1 Th1 N2 K1 60.3(4) . . . . ? N3 Th1 N2 K1 -61.1(3) . . . . ? N4 Th1 N2 K1 0.2(4) . . . . ? C13 Th1 N2 K1 -126.8(9) . . . . ? C31 Th1 N2 K1 27.3(6) . . . . ? C12 Th1 N2 K1 -163.5(7) . . . . ? C28 Th1 N2 K1 -28.2(6) . . . . ? C10 Th1 N2 K1 123.4(9) . . . . ? C30 Th1 N2 K1 25.2(11) . . . . ? O2 K1 N2 C13 157.9(11) . . . . ? O1 K1 N2 C13 82.8(12) . . . . ? N1 K1 N2 C13 -119.0(12) . . . . ? N3 K1 N2 C13 -15.4(10) . . . . ? N4 K1 N2 C13 -67.9(11) . . . . ? C4 K1 N2 C13 -148.2(13) . . . . ? C22 K1 N2 C13 -13.0(11) . . . . ? C1 K1 N2 C13 -119.9(11) . . . . ? C19 K1 N2 C13 12.6(10) . . . . ? C3 K1 N2 C13 -158.6(12) . . . . ? C21 K1 N2 C13 8.4(12) . . . . ? O2 K1 N2 C10 -60.3(14) . . . . ? O1 K1 N2 C10 -135.3(12) . . . . ? N1 K1 N2 C10 22.8(10) . . . . ? N3 K1 N2 C10 126.4(12) . . . . ? N4 K1 N2 C10 73.9(11) . . . . ? C4 K1 N2 C10 -6.3(11) . . . . ? C22 K1 N2 C10 128.8(12) . . . . ? C1 K1 N2 C10 22.0(11) . . . . ? C19 K1 N2 C10 154.4(13) . . . . ? C3 K1 N2 C10 -16.8(11) . . . . ? C21 K1 N2 C10 150.2(11) . . . . ? O2 K1 N2 Th1 -134.3(7) . . . . ? O1 K1 N2 Th1 150.6(5) . . . . ? N1 K1 N2 Th1 -51.3(3) . . . . ? N3 K1 N2 Th1 52.3(3) . . . . ? N4 K1 N2 Th1 -0.1(3) . . . . ? C4 K1 N2 Th1 -80.4(4) . . . . ? C22 K1 N2 Th1 54.8(4) . . . . ? C1 K1 N2 Th1 -52.1(4) . . . . ? C19 K1 N2 Th1 80.3(4) . . . . ? C3 K1 N2 Th1 -90.9(4) . . . . ? C21 K1 N2 Th1 76.1(4) . . . . ? O3 Th1 N3 C19 96.1(11) . . . . ? O6 Th1 N3 C19 98.1(15) 3_655 . . . ? N1 Th1 N3 C19 -82.7(11) . . . . ? N4 Th1 N3 C19 -142.6(12) . . . . ? N2 Th1 N3 C19 -23.3(11) . . . . ? C13 Th1 N3 C19 7.0(10) . . . . ? C31 Th1 N3 C19 -147.3(11) . . . . ? C12 Th1 N3 C19 23.1(11) . . . . ? C28 Th1 N3 C19 -171.3(12) . . . . ? C10 Th1 N3 C19 -21.1(11) . . . . ? C30 Th1 N3 C19 -174.8(11) . . . . ? O3 Th1 N3 C22 -107.7(12) . . . . ? O6 Th1 N3 C22 -105.6(14) 3_655 . . . ? N1 Th1 N3 C22 73.5(12) . . . . ? N4 Th1 N3 C22 13.7(11) . . . . ? N2 Th1 N3 C22 133.0(12) . . . . ? C13 Th1 N3 C22 163.3(13) . . . . ? C31 Th1 N3 C22 9.0(12) . . . . ? C12 Th1 N3 C22 179.3(12) . . . . ? C28 Th1 N3 C22 -15.1(11) . . . . ? C10 Th1 N3 C22 135.1(12) . . . . ? C30 Th1 N3 C22 -18.5(12) . . . . ? O3 Th1 N3 K1 179.1(3) . . . . ? O6 Th1 N3 K1 -178.8(10) 3_655 . . . ? N1 Th1 N3 K1 0.3(4) . . . . ? N4 Th1 N3 K1 -59.6(3) . . . . ? N2 Th1 N3 K1 59.7(3) . . . . ? C13 Th1 N3 K1 90.1(4) . . . . ? C31 Th1 N3 K1 -64.3(4) . . . . ? C12 Th1 N3 K1 106.1(4) . . . . ? C28 Th1 N3 K1 -88.3(5) . . . . ? C10 Th1 N3 K1 61.9(4) . . . . ? C30 Th1 N3 K1 -91.8(4) . . . . ? O2 K1 N3 C19 -98.9(15) . . . . ? O1 K1 N3 C19 -33.3(10) . . . . ? N2 K1 N3 C19 70.3(9) . . . . ? N1 K1 N3 C19 127.7(9) . . . . ? N4 K1 N3 C19 -176.4(10) . . . . ? C4 K1 N3 C19 108.0(9) . . . . ? C22 K1 N3 C19 -104.1(12) . . . . ? C1 K1 N3 C19 148.0(9) . . . . ? C3 K1 N3 C19 114.8(9) . . . . ? C21 K1 N3 C19 -71.0(9) . . . . ? O2 K1 N3 C22 5.2(16) . . . . ? O1 K1 N3 C22 70.8(10) . . . . ? N2 K1 N3 C22 174.4(10) . . . . ? N1 K1 N3 C22 -128.2(9) . . . . ? N4 K1 N3 C22 -72.3(9) . . . . ? C4 K1 N3 C22 -147.8(9) . . . . ? C1 K1 N3 C22 -107.8(9) . . . . ? C19 K1 N3 C22 104.1(12) . . . . ? C3 K1 N3 C22 -141.1(9) . . . . ? C21 K1 N3 C22 33.1(9) . . . . ? O2 K1 N3 Th1 133.2(12) . . . . ? O1 K1 N3 Th1 -161.2(6) . . . . ? N2 K1 N3 Th1 -57.6(4) . . . . ? N1 K1 N3 Th1 -0.2(3) . . . . ? N4 K1 N3 Th1 55.7(3) . . . . ? C4 K1 N3 Th1 -19.9(4) . . . . ? C22 K1 N3 Th1 128.0(9) . . . . ? C1 K1 N3 Th1 20.2(4) . . . . ? C19 K1 N3 Th1 -127.9(10) . . . . ? C3 K1 N3 Th1 -13.1(5) . . . . ? C21 K1 N3 Th1 161.1(7) . . . . ? O3 Th1 N4 C28 13.8(11) . . . . ? O6 Th1 N4 C28 100.2(10) 3_655 . . . ? N1 Th1 N4 C28 177.5(11) . . . . ? N3 Th1 N4 C28 -61.9(9) . . . . ? N2 Th1 N4 C28 -121.9(10) . . . . ? C13 Th1 N4 C28 -94.1(10) . . . . ? C31 Th1 N4 C28 108.5(14) . . . . ? C12 Th1 N4 C28 -94.8(13) . . . . ? C10 Th1 N4 C28 -149.7(9) . . . . ? C30 Th1 N4 C28 73.5(11) . . . . ? O3 Th1 N4 C31 -94.7(9) . . . . ? O6 Th1 N4 C31 -8.3(10) 3_655 . . . ? N1 Th1 N4 C31 69.0(9) . . . . ? N3 Th1 N4 C31 -170.4(10) . . . . ? N2 Th1 N4 C31 129.6(9) . . . . ? C13 Th1 N4 C31 157.4(9) . . . . ? C12 Th1 N4 C31 156.8(11) . . . . ? C28 Th1 N4 C31 -108.5(14) . . . . ? C10 Th1 N4 C31 101.8(10) . . . . ? C30 Th1 N4 C31 -34.9(9) . . . . ? O3 Th1 N4 K1 135.5(3) . . . . ? O6 Th1 N4 K1 -138.1(3) 3_655 . . . ? N1 Th1 N4 K1 -60.8(4) . . . . ? N3 Th1 N4 K1 59.8(3) . . . . ? N2 Th1 N4 K1 -0.2(4) . . . . ? C13 Th1 N4 K1 27.6(5) . . . . ? C31 Th1 N4 K1 -129.8(10) . . . . ? C12 Th1 N4 K1 27.0(10) . . . . ? C28 Th1 N4 K1 121.7(10) . . . . ? C10 Th1 N4 K1 -28.0(5) . . . . ? C30 Th1 N4 K1 -164.7(7) . . . . ? O2 K1 N4 C28 -132.9(11) . . . . ? O1 K1 N4 C28 -53.5(13) . . . . ? N2 K1 N4 C28 75.3(11) . . . . ? N1 K1 N4 C28 127.5(11) . . . . ? N3 K1 N4 C28 23.5(10) . . . . ? C4 K1 N4 C28 129.8(11) . . . . ? C22 K1 N4 C28 -6.8(10) . . . . ? C1 K1 N4 C28 157.1(12) . . . . ? C19 K1 N4 C28 22.0(10) . . . . ? C3 K1 N4 C28 152.5(11) . . . . ? C21 K1 N4 C28 -16.3(10) . . . . ? O2 K1 N4 C31 83.0(12) . . . . ? O1 K1 N4 C31 162.5(11) . . . . ? N2 K1 N4 C31 -68.8(12) . . . . ? N1 K1 N4 C31 -16.5(11) . . . . ? N3 K1 N4 C31 -120.6(12) . . . . ? C4 K1 N4 C31 -14.3(11) . . . . ? C22 K1 N4 C31 -150.8(13) . . . . ? C1 K1 N4 C31 13.1(11) . . . . ? C19 K1 N4 C31 -122.0(12) . . . . ? C3 K1 N4 C31 8.5(12) . . . . ? C21 K1 N4 C31 -160.4(12) . . . . ? O2 K1 N4 Th1 152.0(5) . . . . ? O1 K1 N4 Th1 -128.6(7) . . . . ? N2 K1 N4 Th1 0.1(3) . . . . ? N1 K1 N4 Th1 52.4(3) . . . . ? N3 K1 N4 Th1 -51.6(3) . . . . ? C4 K1 N4 Th1 54.6(4) . . . . ? C22 K1 N4 Th1 -81.9(4) . . . . ? C1 K1 N4 Th1 82.0(4) . . . . ? C19 K1 N4 Th1 -53.1(4) . . . . ? C3 K1 N4 Th1 77.4(4) . . . . ? C21 K1 N4 Th1 -91.5(4) . . . . ? C4 N1 C1 C2 -4.0(18) . . . . ? Th1 N1 C1 C2 155.7(11) . . . . ? K1 N1 C1 C2 77.0(13) . . . . ? C4 N1 C1 C32 168.3(14) . . . . ? Th1 N1 C1 C32 -32.1(18) . . . . ? K1 N1 C1 C32 -110.7(12) . . . . ? C4 N1 C1 K1 -81.0(11) . . . . ? Th1 N1 C1 K1 78.6(9) . . . . ? O2 K1 C1 C2 31.4(11) . . . . ? O1 K1 C1 C2 14.1(18) . . . . ? N2 K1 C1 C2 -111.8(10) . . . . ? N1 K1 C1 C2 -113.5(14) . . . . ? N3 K1 C1 C2 -168.8(10) . . . . ? N4 K1 C1 C2 151.9(12) . . . . ? C4 K1 C1 C2 -74.0(11) . . . . ? C22 K1 C1 C2 165.7(10) . . . . ? C19 K1 C1 C2 -154.7(10) . . . . ? C3 K1 C1 C2 -35.5(10) . . . . ? C21 K1 C1 C2 160.0(10) . . . . ? O2 K1 C1 N1 144.9(9) . . . . ? O1 K1 C1 N1 127.5(14) . . . . ? N2 K1 C1 N1 1.7(8) . . . . ? N3 K1 C1 N1 -55.3(9) . . . . ? N4 K1 C1 N1 -94.6(9) . . . . ? C4 K1 C1 N1 39.5(8) . . . . ? C22 K1 C1 N1 -80.9(9) . . . . ? C19 K1 C1 N1 -41.3(9) . . . . ? C3 K1 C1 N1 78.0(9) . . . . ? C21 K1 C1 N1 -86.5(9) . . . . ? O2 K1 C1 C32 -105.2(12) . . . . ? O1 K1 C1 C32 -122.6(16) . . . . ? N2 K1 C1 C32 111.5(11) . . . . ? N1 K1 C1 C32 109.8(15) . . . . ? N3 K1 C1 C32 54.5(11) . . . . ? N4 K1 C1 C32 15.2(10) . . . . ? C4 K1 C1 C32 149.3(14) . . . . ? C22 K1 C1 C32 29.0(12) . . . . ? C19 K1 C1 C32 68.6(12) . . . . ? C3 K1 C1 C32 -172.1(15) . . . . ? C21 K1 C1 C32 23.3(13) . . . . ? N1 C1 C2 C3 0.2(19) . . . . ? C32 C1 C2 C3 -170.4(17) . . . . ? K1 C1 C2 C3 65.3(13) . . . . ? N1 C1 C2 K1 -65.1(10) . . . . ? C32 C1 C2 K1 124.3(19) . . . . ? O2 K1 C2 C1 -146.5(12) . . . . ? O1 K1 C2 C1 -171.7(11) . . . . ? N2 K1 C2 C1 67.8(10) . . . . ? N1 K1 C2 C1 37.8(9) . . . . ? N3 K1 C2 C1 12.9(11) . . . . ? N4 K1 C2 C1 -23.0(10) . . . . ? C4 K1 C2 C1 78.0(11) . . . . ? C22 K1 C2 C1 -17.5(12) . . . . ? C19 K1 C2 C1 34.2(12) . . . . ? C3 K1 C2 C1 116.3(16) . . . . ? C21 K1 C2 C1 -30.9(14) . . . . ? O2 K1 C2 C3 97.2(12) . . . . ? O1 K1 C2 C3 72.1(14) . . . . ? N2 K1 C2 C3 -48.5(11) . . . . ? N1 K1 C2 C3 -78.5(11) . . . . ? N3 K1 C2 C3 -103.4(11) . . . . ? N4 K1 C2 C3 -139.3(12) . . . . ? C4 K1 C2 C3 -38.3(10) . . . . ? C22 K1 C2 C3 -133.7(11) . . . . ? C1 K1 C2 C3 -116.3(16) . . . . ? C19 K1 C2 C3 -82.1(12) . . . . ? C21 K1 C2 C3 -147.2(11) . . . . ? C1 C2 C3 C4 4(2) . . . . ? K1 C2 C3 C4 67.4(12) . . . . ? C1 C2 C3 K1 -63.8(13) . . . . ? O2 K1 C3 C4 175.9(12) . . . . ? O1 K1 C3 C4 127.4(11) . . . . ? N2 K1 C3 C4 21.3(10) . . . . ? N1 K1 C3 C4 -36.5(9) . . . . ? N3 K1 C3 C4 -16.6(12) . . . . ? N4 K1 C3 C4 -70.1(10) . . . . ? C22 K1 C3 C4 -42.4(13) . . . . ? C1 K1 C3 C4 -75.9(11) . . . . ? C19 K1 C3 C4 12.0(12) . . . . ? C21 K1 C3 C4 -30(2) . . . . ? O2 K1 C3 C2 -75.5(12) . . . . ? O1 K1 C3 C2 -124.1(11) . . . . ? N2 K1 C3 C2 129.9(11) . . . . ? N1 K1 C3 C2 72.0(11) . . . . ? N3 K1 C3 C2 92.0(11) . . . . ? N4 K1 C3 C2 38.4(11) . . . . ? C4 K1 C3 C2 108.6(16) . . . . ? C22 K1 C3 C2 66.1(13) . . . . ? C1 K1 C3 C2 32.6(10) . . . . ? C19 K1 C3 C2 120.6(11) . . . . ? C21 K1 C3 C2 79(2) . . . . ? C1 N1 C4 C3 6.4(19) . . . . ? Th1 N1 C4 C3 -152.8(11) . . . . ? K1 N1 C4 C3 -78.1(14) . . . . ? C1 N1 C4 C5 -168.5(14) . . . . ? Th1 N1 C4 C5 32(2) . . . . ? K1 N1 C4 C5 107.0(15) . . . . ? C1 N1 C4 K1 84.5(10) . . . . ? Th1 N1 C4 K1 -74.6(10) . . . . ? C2 C3 C4 N1 -6(2) . . . . ? K1 C3 C4 N1 69.8(12) . . . . ? C2 C3 C4 C5 168.1(17) . . . . ? K1 C3 C4 C5 -115.9(19) . . . . ? C2 C3 C4 K1 -76.0(12) . . . . ? O2 K1 C4 N1 -117.3(9) . . . . ? O1 K1 C4 N1 178.1(8) . . . . ? N2 K1 C4 N1 92.4(9) . . . . ? N3 K1 C4 N1 52.8(8) . . . . ? N4 K1 C4 N1 -4.6(8) . . . . ? C22 K1 C4 N1 37.0(10) . . . . ? C1 K1 C4 N1 -39.6(8) . . . . ? C19 K1 C4 N1 76.3(8) . . . . ? C3 K1 C4 N1 -113.3(14) . . . . ? C21 K1 C4 N1 53.7(11) . . . . ? O2 K1 C4 C3 -4.0(11) . . . . ? O1 K1 C4 C3 -68.7(12) . . . . ? N2 K1 C4 C3 -154.3(12) . . . . ? N1 K1 C4 C3 113.3(14) . . . . ? N3 K1 C4 C3 166.0(10) . . . . ? N4 K1 C4 C3 108.7(10) . . . . ? C22 K1 C4 C3 150.3(10) . . . . ? C1 K1 C4 C3 73.7(11) . . . . ? C19 K1 C4 C3 -170.5(10) . . . . ? C21 K1 C4 C3 167.0(10) . . . . ? O2 K1 C4 C5 126.6(11) . . . . ? O1 K1 C4 C5 62.0(13) . . . . ? N2 K1 C4 C5 -23.7(10) . . . . ? N1 K1 C4 C5 -116.1(15) . . . . ? N3 K1 C4 C5 -63.3(11) . . . . ? N4 K1 C4 C5 -120.7(11) . . . . ? C22 K1 C4 C5 -79.1(12) . . . . ? C1 K1 C4 C5 -155.7(14) . . . . ? C19 K1 C4 C5 -39.8(12) . . . . ? C3 K1 C4 C5 130.6(17) . . . . ? C21 K1 C4 C5 -62.4(14) . . . . ? N1 C4 C5 C10 -33(2) . . . . ? C3 C4 C5 C10 153.4(18) . . . . ? K1 C4 C5 C10 50.1(16) . . . . ? N1 C4 C5 C6 89.2(18) . . . . ? C3 C4 C5 C6 -85(2) . . . . ? K1 C4 C5 C6 172.1(10) . . . . ? N1 C4 C5 C8 -151.8(15) . . . . ? C3 C4 C5 C8 34(2) . . . . ? K1 C4 C5 C8 -69.0(14) . . . . ? C10 C5 C6 C7 76.7(18) . . . . ? C4 C5 C6 C7 -43(2) . . . . ? C8 C5 C6 C7 -163.6(15) . . . . ? C10 C5 C8 C9 57.4(19) . . . . ? C4 C5 C8 C9 176.2(15) . . . . ? C6 C5 C8 C9 -64.4(19) . . . . ? C13 N2 C10 C11 5.2(17) . . . . ? Th1 N2 C10 C11 -68.8(11) . . . . ? K1 N2 C10 C11 -141.7(10) . . . . ? C13 N2 C10 C5 -175.7(13) . . . . ? Th1 N2 C10 C5 110.3(12) . . . . ? K1 N2 C10 C5 37.4(17) . . . . ? C13 N2 C10 Th1 74.0(10) . . . . ? K1 N2 C10 Th1 -72.9(7) . . . . ? C4 C5 C10 C11 119.3(19) . . . . ? C6 C5 C10 C11 -1(2) . . . . ? C8 C5 C10 C11 -120.2(19) . . . . ? C4 C5 C10 N2 -59.5(19) . . . . ? C6 C5 C10 N2 -179.5(13) . . . . ? C8 C5 C10 N2 61.0(17) . . . . ? C4 C5 C10 Th1 20.1(17) . . . . ? C6 C5 C10 Th1 -99.9(13) . . . . ? C8 C5 C10 Th1 140.6(10) . . . . ? O3 Th1 C10 C11 21.6(11) . . . . ? O6 Th1 C10 C11 -52.2(10) 3_655 . . . ? N1 Th1 C10 C11 -139.0(11) . . . . ? N3 Th1 C10 C11 111.9(9) . . . . ? N4 Th1 C10 C11 -174.7(9) . . . . ? N2 Th1 C10 C11 116.1(13) . . . . ? C13 Th1 C10 C11 77.0(10) . . . . ? C31 Th1 C10 C11 -140.2(9) . . . . ? C12 Th1 C10 C11 36.6(9) . . . . ? C28 Th1 C10 C11 160.7(9) . . . . ? C30 Th1 C10 C11 -115.3(10) . . . . ? O3 Th1 C10 N2 -94.5(8) . . . . ? O6 Th1 C10 N2 -168.3(8) 3_655 . . . ? N1 Th1 C10 N2 104.8(9) . . . . ? N3 Th1 C10 N2 -4.3(8) . . . . ? N4 Th1 C10 N2 69.1(9) . . . . ? C13 Th1 C10 N2 -39.1(8) . . . . ? C31 Th1 C10 N2 103.7(9) . . . . ? C12 Th1 C10 N2 -79.5(9) . . . . ? C28 Th1 C10 N2 44.6(12) . . . . ? C30 Th1 C10 N2 128.6(9) . . . . ? O3 Th1 C10 C5 154.9(11) . . . . ? O6 Th1 C10 C5 81.2(12) 3_655 . . . ? N1 Th1 C10 C5 -5.7(11) . . . . ? N3 Th1 C10 C5 -114.8(12) . . . . ? N4 Th1 C10 C5 -41.4(13) . . . . ? N2 Th1 C10 C5 -110.5(15) . . . . ? C13 Th1 C10 C5 -149.7(14) . . . . ? C31 Th1 C10 C5 -6.9(14) . . . . ? C12 Th1 C10 C5 169.9(15) . . . . ? C28 Th1 C10 C5 -65.9(15) . . . . ? C30 Th1 C10 C5 18.0(16) . . . . ? N2 C10 C11 C12 -3.8(18) . . . . ? C5 C10 C11 C12 177.3(16) . . . . ? Th1 C10 C11 C12 -67.3(11) . . . . ? N2 C10 C11 Th1 63.4(10) . . . . ? C5 C10 C11 Th1 -115.4(18) . . . . ? O3 Th1 C11 C10 -160.9(10) . . . . ? O6 Th1 C11 C10 125.2(10) 3_655 . . . ? N1 Th1 C11 C10 35.2(10) . . . . ? N3 Th1 C11 C10 -73.9(10) . . . . ? N4 Th1 C11 C10 8.8(14) . . . . ? N2 Th1 C11 C10 -35.7(9) . . . . ? C13 Th1 C11 C10 -76.0(10) . . . . ? C31 Th1 C11 C10 59.3(13) . . . . ? C12 Th1 C11 C10 -114.2(15) . . . . ? C28 Th1 C11 C10 -60(3) . . . . ? C30 Th1 C11 C10 106.3(12) . . . . ? O3 Th1 C11 C12 -46.7(10) . . . . ? O6 Th1 C11 C12 -120.6(11) 3_655 . . . ? N1 Th1 C11 C12 149.4(11) . . . . ? N3 Th1 C11 C12 40.3(11) . . . . ? N4 Th1 C11 C12 123.0(11) . . . . ? N2 Th1 C11 C12 78.5(11) . . . . ? C13 Th1 C11 C12 38.2(9) . . . . ? C31 Th1 C11 C12 173.5(10) . . . . ? C28 Th1 C11 C12 54(3) . . . . ? C10 Th1 C11 C12 114.2(15) . . . . ? C30 Th1 C11 C12 -139.5(11) . . . . ? C10 C11 C12 C13 1.0(18) . . . . ? Th1 C11 C12 C13 -66.5(11) . . . . ? C10 C11 C12 Th1 67.5(11) . . . . ? O3 Th1 C12 C11 130.4(11) . . . . ? O6 Th1 C12 C11 56.2(10) 3_655 . . . ? N1 Th1 C12 C11 -31.7(11) . . . . ? N3 Th1 C12 C11 -141.6(10) . . . . ? N4 Th1 C12 C11 -110.5(13) . . . . ? N2 Th1 C12 C11 -74.7(10) . . . . ? C13 Th1 C12 C11 -111.6(14) . . . . ? C31 Th1 C12 C11 -22(3) . . . . ? C28 Th1 C12 C11 -162.8(10) . . . . ? C10 Th1 C12 C11 -35.7(9) . . . . ? C30 Th1 C12 C11 94.1(17) . . . . ? O3 Th1 C12 C13 -118.0(10) . . . . ? O6 Th1 C12 C13 167.8(9) 3_655 . . . ? N1 Th1 C12 C13 79.9(10) . . . . ? N3 Th1 C12 C13 -30.0(9) . . . . ? N4 Th1 C12 C13 1.1(16) . . . . ? N2 Th1 C12 C13 36.8(8) . . . . ? C31 Th1 C12 C13 90(3) . . . . ? C28 Th1 C12 C13 -51.2(13) . . . . ? C10 Th1 C12 C13 75.9(10) . . . . ? C30 Th1 C12 C13 -154.3(13) . . . . ? C10 N2 C13 C12 -4.6(18) . . . . ? Th1 N2 C13 C12 72.7(12) . . . . ? K1 N2 C13 C12 141.7(11) . . . . ? C10 N2 C13 C14 169.8(14) . . . . ? Th1 N2 C13 C14 -112.9(14) . . . . ? K1 N2 C13 C14 -44.0(18) . . . . ? C10 N2 C13 Th1 -77.3(10) . . . . ? K1 N2 C13 Th1 68.9(7) . . . . ? C11 C12 C13 N2 2.2(18) . . . . ? Th1 C12 C13 N2 -68.7(11) . . . . ? C11 C12 C13 C14 -171.3(16) . . . . ? Th1 C12 C13 C14 117.8(17) . . . . ? C11 C12 C13 Th1 70.9(11) . . . . ? O3 Th1 C13 N2 171.1(8) . . . . ? O6 Th1 C13 N2 99.7(9) 3_655 . . . ? N1 Th1 C13 N2 6.8(9) . . . . ? N3 Th1 C13 N2 -101.3(9) . . . . ? N4 Th1 C13 N2 -65.8(9) . . . . ? C31 Th1 C13 N2 -44.4(13) . . . . ? C12 Th1 C13 N2 113.6(13) . . . . ? C28 Th1 C13 N2 -99.6(9) . . . . ? C10 Th1 C13 N2 38.2(8) . . . . ? C30 Th1 C13 N2 -109(2) . . . . ? O3 Th1 C13 C12 57.6(10) . . . . ? O6 Th1 C13 C12 -13.9(11) 3_655 . . . ? N1 Th1 C13 C12 -106.8(10) . . . . ? N3 Th1 C13 C12 145.1(11) . . . . ? N4 Th1 C13 C12 -179.4(9) . . . . ? N2 Th1 C13 C12 -113.6(13) . . . . ? C31 Th1 C13 C12 -158.0(10) . . . . ? C28 Th1 C13 C12 146.8(9) . . . . ? C10 Th1 C13 C12 -75.4(10) . . . . ? C30 Th1 C13 C12 137(2) . . . . ? O3 Th1 C13 C14 -73.2(11) . . . . ? O6 Th1 C13 C14 -144.7(10) 3_655 . . . ? N1 Th1 C13 C14 122.5(11) . . . . ? N3 Th1 C13 C14 14.4(10) . . . . ? N4 Th1 C13 C14 49.9(12) . . . . ? N2 Th1 C13 C14 115.7(15) . . . . ? C31 Th1 C13 C14 71.3(14) . . . . ? C12 Th1 C13 C14 -130.7(16) . . . . ? C28 Th1 C13 C14 16.1(13) . . . . ? C10 Th1 C13 C14 153.9(14) . . . . ? C30 Th1 C13 C14 7(3) . . . . ? N2 C13 C14 C19 56.2(18) . . . . ? C12 C13 C14 C19 -130.9(17) . . . . ? Th1 C13 C14 C19 -30.2(15) . . . . ? N2 C13 C14 C17 173.4(14) . . . . ? C12 C13 C14 C17 -14(2) . . . . ? Th1 C13 C14 C17 87.0(14) . . . . ? N2 C13 C14 C15 -64.3(19) . . . . ? C12 C13 C14 C15 108.7(19) . . . . ? Th1 C13 C14 C15 -150.6(10) . . . . ? C19 C14 C15 C16 -178.6(16) . . . . ? C17 C14 C15 C16 59(2) . . . . ? C13 C14 C15 C16 -62(2) . . . . ? C19 C14 C17 C18 -63.6(19) . . . . ? C13 C14 C17 C18 -178.7(15) . . . . ? C15 C14 C17 C18 61(2) . . . . ? C22 N3 C19 C20 -8.1(17) . . . . ? Th1 N3 C19 C20 152.2(11) . . . . ? K1 N3 C19 C20 72.6(13) . . . . ? C22 N3 C19 C14 171.3(13) . . . . ? Th1 N3 C19 C14 -28.5(18) . . . . ? K1 N3 C19 C14 -108.0(12) . . . . ? C22 N3 C19 K1 -80.7(9) . . . . ? Th1 N3 C19 K1 79.6(8) . . . . ? C17 C14 C19 N3 -81.1(17) . . . . ? C13 C14 C19 N3 36.5(18) . . . . ? C15 C14 C19 N3 154.9(14) . . . . ? C17 C14 C19 C20 98.1(19) . . . . ? C13 C14 C19 C20 -144.3(16) . . . . ? C15 C14 C19 C20 -26(2) . . . . ? C17 C14 C19 K1 -157.6(9) . . . . ? C13 C14 C19 K1 -40.0(14) . . . . ? C15 C14 C19 K1 78.4(15) . . . . ? O2 K1 C19 N3 130.6(12) . . . . ? O1 K1 C19 N3 148.3(10) . . . . ? N2 K1 C19 N3 -93.9(9) . . . . ? N1 K1 C19 N3 -53.1(9) . . . . ? N4 K1 C19 N3 3.1(8) . . . . ? C4 K1 C19 N3 -77.5(9) . . . . ? C22 K1 C19 N3 42.6(8) . . . . ? C1 K1 C19 N3 -36.7(10) . . . . ? C3 K1 C19 N3 -82.6(10) . . . . ? C21 K1 C19 N3 79.3(10) . . . . ? O2 K1 C19 C20 13.2(16) . . . . ? O1 K1 C19 C20 30.9(11) . . . . ? N2 K1 C19 C20 148.6(11) . . . . ? N1 K1 C19 C20 -170.5(10) . . . . ? N3 K1 C19 C20 -117.4(14) . . . . ? N4 K1 C19 C20 -114.3(10) . . . . ? C4 K1 C19 C20 165.0(10) . . . . ? C22 K1 C19 C20 -74.9(11) . . . . ? C1 K1 C19 C20 -154.1(10) . . . . ? C3 K1 C19 C20 160.0(10) . . . . ? C21 K1 C19 C20 -38.1(10) . . . . ? O2 K1 C19 C14 -118.2(14) . . . . ? O1 K1 C19 C14 -100.5(12) . . . . ? N2 K1 C19 C14 17.3(10) . . . . ? N1 K1 C19 C14 58.2(11) . . . . ? N3 K1 C19 C14 111.2(15) . . . . ? N4 K1 C19 C14 114.3(11) . . . . ? C4 K1 C19 C14 33.7(11) . . . . ? C22 K1 C19 C14 153.8(14) . . . . ? C1 K1 C19 C14 74.5(11) . . . . ? C3 K1 C19 C14 28.6(13) . . . . ? C21 K1 C19 C14 -169.4(14) . . . . ? N3 C19 C20 C21 7.0(19) . . . . ? C14 C19 C20 C21 -172.3(15) . . . . ? K1 C19 C20 C21 69.1(12) . . . . ? N3 C19 C20 K1 -62.1(10) . . . . ? C14 C19 C20 K1 118.6(17) . . . . ? O2 K1 C20 C19 -171.9(10) . . . . ? O1 K1 C20 C19 -146.2(12) . . . . ? N2 K1 C20 C19 -25.8(9) . . . . ? N1 K1 C20 C19 11.1(12) . . . . ? N3 K1 C20 C19 33.8(8) . . . . ? N4 K1 C20 C19 65.0(10) . . . . ? C4 K1 C20 C19 -18.6(12) . . . . ? C22 K1 C20 C19 75.0(10) . . . . ? C1 K1 C20 C19 35.8(13) . . . . ? C3 K1 C20 C19 -33.1(16) . . . . ? C21 K1 C20 C19 109.8(15) . . . . ? O2 K1 C20 C21 78.3(12) . . . . ? O1 K1 C20 C21 104.0(12) . . . . ? N2 K1 C20 C21 -135.6(10) . . . . ? N1 K1 C20 C21 -98.7(10) . . . . ? N3 K1 C20 C21 -76.0(10) . . . . ? N4 K1 C20 C21 -44.8(10) . . . . ? C4 K1 C20 C21 -128.4(10) . . . . ? C22 K1 C20 C21 -34.8(9) . . . . ? C1 K1 C20 C21 -74.0(12) . . . . ? C19 K1 C20 C21 -109.8(15) . . . . ? C3 K1 C20 C21 -142.9(11) . . . . ? C19 C20 C21 C22 -2.8(19) . . . . ? K1 C20 C21 C22 64.8(12) . . . . ? C19 C20 C21 K1 -67.6(11) . . . . ? O2 K1 C21 C22 130.2(11) . . . . ? O1 K1 C21 C22 179.2(12) . . . . ? N2 K1 C21 C22 -70.4(11) . . . . ? N1 K1 C21 C22 -15.8(12) . . . . ? N3 K1 C21 C22 -38.1(9) . . . . ? N4 K1 C21 C22 20.8(10) . . . . ? C4 K1 C21 C22 -39.6(14) . . . . ? C1 K1 C21 C22 14.3(13) . . . . ? C19 K1 C21 C22 -75.8(11) . . . . ? C3 K1 C21 C22 -21(2) . . . . ? O2 K1 C21 C20 -117.0(10) . . . . ? O1 K1 C21 C20 -68.0(11) . . . . ? N2 K1 C21 C20 42.3(10) . . . . ? N1 K1 C21 C20 97.0(10) . . . . ? N3 K1 C21 C20 74.7(10) . . . . ? N4 K1 C21 C20 133.6(10) . . . . ? C4 K1 C21 C20 73.2(12) . . . . ? C22 K1 C21 C20 112.7(15) . . . . ? C1 K1 C21 C20 127.0(10) . . . . ? C19 K1 C21 C20 36.9(9) . . . . ? C3 K1 C21 C20 91.7(18) . . . . ? C20 C21 C22 N3 -2.1(19) . . . . ? K1 C21 C22 N3 70.9(11) . . . . ? C20 C21 C22 C23 166.2(16) . . . . ? K1 C21 C22 C23 -120.8(18) . . . . ? C20 C21 C22 K1 -73.0(13) . . . . ? C19 N3 C22 C21 6.2(17) . . . . ? Th1 N3 C22 C21 -154.5(11) . . . . ? K1 N3 C22 C21 -80.8(13) . . . . ? C19 N3 C22 C23 -163.5(13) . . . . ? Th1 N3 C22 C23 35.7(18) . . . . ? K1 N3 C22 C23 109.5(13) . . . . ? C19 N3 C22 K1 87.0(9) . . . . ? Th1 N3 C22 K1 -73.7(8) . . . . ? O2 K1 C22 C21 -63.7(13) . . . . ? O1 K1 C22 C21 -0.8(12) . . . . ? N2 K1 C22 C21 108.9(11) . . . . ? N1 K1 C22 C21 166.5(10) . . . . ? N3 K1 C22 C21 113.7(14) . . . . ? N4 K1 C22 C21 -155.2(12) . . . . ? C4 K1 C22 C21 151.6(10) . . . . ? C1 K1 C22 C21 -168.4(10) . . . . ? C19 K1 C22 C21 75.0(11) . . . . ? C3 K1 C22 C21 170.4(10) . . . . ? O2 K1 C22 N3 -177.4(8) . . . . ? O1 K1 C22 N3 -114.5(9) . . . . ? N2 K1 C22 N3 -4.8(8) . . . . ? N1 K1 C22 N3 52.8(9) . . . . ? N4 K1 C22 N3 91.1(9) . . . . ? C4 K1 C22 N3 37.9(10) . . . . ? C1 K1 C22 N3 77.9(9) . . . . ? C19 K1 C22 N3 -38.7(7) . . . . ? C3 K1 C22 N3 56.7(11) . . . . ? C21 K1 C22 N3 -113.7(14) . . . . ? O2 K1 C22 C23 69.1(14) . . . . ? O1 K1 C22 C23 132.0(12) . . . . ? N2 K1 C22 C23 -118.3(11) . . . . ? N1 K1 C22 C23 -60.7(11) . . . . ? N3 K1 C22 C23 -113.5(16) . . . . ? N4 K1 C22 C23 -22.4(10) . . . . ? C4 K1 C22 C23 -75.6(12) . . . . ? C1 K1 C22 C23 -35.6(12) . . . . ? C19 K1 C22 C23 -152.2(15) . . . . ? C3 K1 C22 C23 -56.8(13) . . . . ? C21 K1 C22 C23 132.8(17) . . . . ? C21 C22 C23 C28 156.5(17) . . . . ? N3 C22 C23 C28 -35.8(19) . . . . ? K1 C22 C23 C28 47.4(16) . . . . ? C21 C22 C23 C24 -81(2) . . . . ? N3 C22 C23 C24 86.4(17) . . . . ? K1 C22 C23 C24 169.6(11) . . . . ? C21 C22 C23 C26 41(2) . . . . ? N3 C22 C23 C26 -151.2(14) . . . . ? K1 C22 C23 C26 -68.0(14) . . . . ? C28 C23 C24 C25 80(2) . . . . ? C22 C23 C24 C25 -40(2) . . . . ? C26 C23 C24 C25 -161.2(17) . . . . ? C28 C23 C26 C27 55(2) . . . . ? C24 C23 C26 C27 -66(2) . . . . ? C22 C23 C26 C27 170.9(15) . . . . ? C31 N4 C28 C29 7.0(16) . . . . ? Th1 N4 C28 C29 -69.8(11) . . . . ? K1 N4 C28 C29 -143.3(10) . . . . ? C31 N4 C28 C23 -172.0(13) . . . . ? Th1 N4 C28 C23 111.2(13) . . . . ? K1 N4 C28 C23 37.7(17) . . . . ? C31 N4 C28 Th1 76.8(10) . . . . ? K1 N4 C28 Th1 -73.5(6) . . . . ? C24 C23 C28 N4 -179.8(13) . . . . ? C22 C23 C28 N4 -57.8(19) . . . . ? C26 C23 C28 N4 59.1(18) . . . . ? C24 C23 C28 C29 1(2) . . . . ? C22 C23 C28 C29 123.5(18) . . . . ? C26 C23 C28 C29 -119.6(19) . . . . ? C24 C23 C28 Th1 -99.4(14) . . . . ? C22 C23 C28 Th1 22.6(18) . . . . ? C26 C23 C28 Th1 139.4(11) . . . . ? O3 Th1 C28 N4 -167.9(10) . . . . ? O6 Th1 C28 N4 -94.6(10) 3_655 . . . ? N1 Th1 C28 N4 -2.4(10) . . . . ? N3 Th1 C28 N4 106.3(10) . . . . ? N2 Th1 C28 N4 70.6(11) . . . . ? C13 Th1 C28 N4 104.6(10) . . . . ? C31 Th1 C28 N4 -39.8(9) . . . . ? C12 Th1 C28 N4 130.7(10) . . . . ? C10 Th1 C28 N4 47.6(13) . . . . ? C30 Th1 C28 N4 -78.4(11) . . . . ? O3 Th1 C28 C29 -52.3(10) . . . . ? O6 Th1 C28 C29 21.0(11) 3_655 . . . ? N1 Th1 C28 C29 113.2(10) . . . . ? N3 Th1 C28 C29 -138.1(11) . . . . ? N4 Th1 C28 C29 115.6(14) . . . . ? N2 Th1 C28 C29 -173.8(9) . . . . ? C13 Th1 C28 C29 -139.8(9) . . . . ? C31 Th1 C28 C29 75.9(10) . . . . ? C12 Th1 C28 C29 -113.7(11) . . . . ? C10 Th1 C28 C29 163.3(9) . . . . ? C30 Th1 C28 C29 37.2(9) . . . . ? O3 Th1 C28 C23 79.6(13) . . . . ? O6 Th1 C28 C23 152.9(12) 3_655 . . . ? N1 Th1 C28 C23 -114.9(13) . . . . ? N3 Th1 C28 C23 -6.2(12) . . . . ? N4 Th1 C28 C23 -112.5(17) . . . . ? N2 Th1 C28 C23 -41.9(14) . . . . ? C13 Th1 C28 C23 -7.9(15) . . . . ? C31 Th1 C28 C23 -152.3(16) . . . . ? C12 Th1 C28 C23 18.1(17) . . . . ? C10 Th1 C28 C23 -64.9(16) . . . . ? C30 Th1 C28 C23 169.1(17) . . . . ? N4 C28 C29 C30 -5.3(16) . . . . ? C23 C28 C29 C30 173.5(16) . . . . ? Th1 C28 C29 C30 -68.5(10) . . . . ? N4 C28 C29 Th1 63.2(10) . . . . ? C23 C28 C29 Th1 -118.0(17) . . . . ? O3 Th1 C29 C30 -124.4(10) . . . . ? O6 Th1 C29 C30 -50.4(10) 3_655 . . . ? N1 Th1 C29 C30 37.8(10) . . . . ? N3 Th1 C29 C30 147.1(10) . . . . ? N4 Th1 C29 C30 75.5(10) . . . . ? N2 Th1 C29 C30 121.7(11) . . . . ? C13 Th1 C29 C30 170.6(9) . . . . ? C31 Th1 C29 C30 35.5(9) . . . . ? C12 Th1 C29 C30 -141.7(11) . . . . ? C28 Th1 C29 C30 111.1(14) . . . . ? C10 Th1 C29 C30 51(3) . . . . ? O3 Th1 C29 C28 124.5(10) . . . . ? O6 Th1 C29 C28 -161.5(10) 3_655 . . . ? N1 Th1 C29 C28 -73.3(11) . . . . ? N3 Th1 C29 C28 36.0(10) . . . . ? N4 Th1 C29 C28 -35.6(9) . . . . ? N2 Th1 C29 C28 10.6(15) . . . . ? C13 Th1 C29 C28 59.5(12) . . . . ? C31 Th1 C29 C28 -75.6(10) . . . . ? C12 Th1 C29 C28 107.2(12) . . . . ? C10 Th1 C29 C28 -60(3) . . . . ? C30 Th1 C29 C28 -111.1(14) . . . . ? C28 C29 C30 C31 1.5(17) . . . . ? Th1 C29 C30 C31 -65.2(12) . . . . ? C28 C29 C30 Th1 66.7(10) . . . . ? O3 Th1 C30 C31 167.5(11) . . . . ? O6 Th1 C30 C31 -118.2(11) 3_655 . . . ? N1 Th1 C30 C31 -29.2(11) . . . . ? N3 Th1 C30 C31 81.0(11) . . . . ? N4 Th1 C30 C31 37.0(9) . . . . ? N2 Th1 C30 C31 3.8(17) . . . . ? C13 Th1 C30 C31 88(2) . . . . ? C12 Th1 C30 C31 -158.0(13) . . . . ? C28 Th1 C30 C31 76.7(11) . . . . ? C10 Th1 C30 C31 -49.8(14) . . . . ? O3 Th1 C30 C29 52.3(9) . . . . ? O6 Th1 C30 C29 126.6(10) 3_655 . . . ? N1 Th1 C30 C29 -144.4(10) . . . . ? N3 Th1 C30 C29 -34.2(10) . . . . ? N4 Th1 C30 C29 -78.2(10) . . . . ? N2 Th1 C30 C29 -111.4(12) . . . . ? C13 Th1 C30 C29 -27(3) . . . . ? C31 Th1 C30 C29 -115.2(14) . . . . ? C12 Th1 C30 C29 86.8(17) . . . . ? C28 Th1 C30 C29 -38.5(9) . . . . ? C10 Th1 C30 C29 -165.0(8) . . . . ? C29 C30 C31 N4 2.8(18) . . . . ? Th1 C30 C31 N4 -66.4(10) . . . . ? C29 C30 C31 C32 -175.0(16) . . . . ? Th1 C30 C31 C32 115.8(19) . . . . ? C29 C30 C31 Th1 69.2(12) . . . . ? C28 N4 C31 C30 -6.1(18) . . . . ? Th1 N4 C31 C30 72.7(12) . . . . ? K1 N4 C31 C30 141.6(11) . . . . ? C28 N4 C31 C32 172.1(12) . . . . ? Th1 N4 C31 C32 -109.0(12) . . . . ? K1 N4 C31 C32 -40.2(17) . . . . ? C28 N4 C31 Th1 -78.8(10) . . . . ? K1 N4 C31 Th1 68.8(8) . . . . ? O3 Th1 C31 C30 -14.0(12) . . . . ? O6 Th1 C31 C30 57.8(11) 3_655 . . . ? N1 Th1 C31 C30 146.7(12) . . . . ? N3 Th1 C31 C30 -105.5(11) . . . . ? N4 Th1 C31 C30 -114.8(15) . . . . ? N2 Th1 C31 C30 -177.9(10) . . . . ? C13 Th1 C31 C30 -153.4(10) . . . . ? C12 Th1 C31 C30 136(3) . . . . ? C28 Th1 C31 C30 -75.8(11) . . . . ? C10 Th1 C31 C30 147.9(10) . . . . ? O3 Th1 C31 N4 100.7(9) . . . . ? O6 Th1 C31 N4 172.6(9) 3_655 . . . ? N1 Th1 C31 N4 -98.5(10) . . . . ? N3 Th1 C31 N4 9.3(10) . . . . ? N2 Th1 C31 N4 -63.1(10) . . . . ? C13 Th1 C31 N4 -38.6(14) . . . . ? C12 Th1 C31 N4 -110(3) . . . . ? C28 Th1 C31 N4 39.0(9) . . . . ? C10 Th1 C31 N4 -97.4(10) . . . . ? C30 Th1 C31 N4 114.8(15) . . . . ? O3 Th1 C31 C32 -149.0(11) . . . . ? O6 Th1 C31 C32 -77.1(11) 3_655 . . . ? N1 Th1 C31 C32 11.8(11) . . . . ? N3 Th1 C31 C32 119.6(11) . . . . ? N4 Th1 C31 C32 110.3(15) . . . . ? N2 Th1 C31 C32 47.2(13) . . . . ? C13 Th1 C31 C32 71.7(15) . . . . ? C12 Th1 C31 C32 1(3) . . . . ? C28 Th1 C31 C32 149.3(15) . . . . ? C10 Th1 C31 C32 12.9(14) . . . . ? C30 Th1 C31 C32 -134.9(18) . . . . ? C2 C1 C32 C31 -150.2(18) . . . . ? N1 C1 C32 C31 39.7(19) . . . . ? K1 C1 C32 C31 -38.4(16) . . . . ? C2 C1 C32 C33 -34(2) . . . . ? N1 C1 C32 C33 155.9(13) . . . . ? K1 C1 C32 C33 77.9(14) . . . . ? C2 C1 C32 C35 88(2) . . . . ? N1 C1 C32 C35 -81.8(17) . . . . ? K1 C1 C32 C35 -159.8(10) . . . . ? C30 C31 C32 C1 -131.9(19) . . . . ? N4 C31 C32 C1 50.4(18) . . . . ? Th1 C31 C32 C1 -29.8(16) . . . . ? C30 C31 C32 C33 110(2) . . . . ? N4 C31 C32 C33 -67.4(18) . . . . ? Th1 C31 C32 C33 -147.7(11) . . . . ? C30 C31 C32 C35 -10(3) . . . . ? N4 C31 C32 C35 172.4(13) . . . . ? Th1 C31 C32 C35 92.2(13) . . . . ? C1 C32 C33 C34 179.1(14) . . . . ? C31 C32 C33 C34 -62.6(19) . . . . ? C35 C32 C33 C34 57(2) . . . . ? C1 C32 C35 C36 -64(2) . . . . ? C31 C32 C35 C36 174.6(16) . . . . ? C33 C32 C35 C36 57(2) . . . . ? O2 K1 O1 C39 83(2) . . . . ? N2 K1 O1 C39 -137(2) . . . . ? N1 K1 O1 C39 164.5(19) . . . . ? N3 K1 O1 C39 -75(2) . . . . ? N4 K1 O1 C39 -13(2) . . . . ? C4 K1 O1 C39 162(2) . . . . ? C22 K1 O1 C39 -50(2) . . . . ? C1 K1 O1 C39 102(2) . . . . ? C19 K1 O1 C39 -88(2) . . . . ? C3 K1 O1 C39 136(2) . . . . ? C21 K1 O1 C39 -51(2) . . . . ? O2 K1 O1 C40 -136(2) . . . . ? N2 K1 O1 C40 4.3(19) . . . . ? N1 K1 O1 C40 -54(2) . . . . ? N3 K1 O1 C40 66.6(19) . . . . ? N4 K1 O1 C40 128.2(18) . . . . ? C4 K1 O1 C40 -56.3(19) . . . . ? C22 K1 O1 C40 91.0(18) . . . . ? C1 K1 O1 C40 -116.4(16) . . . . ? C19 K1 O1 C40 53.8(17) . . . . ? C3 K1 O1 C40 -82.6(17) . . . . ? C21 K1 O1 C40 90.7(17) . . . . ? C38 C38 O2 C37 176.6(16) 2 . . . ? C38 C38 O2 K1 3.8(19) 2 . . . ? O1 K1 O2 C38 -110(2) . . . . ? N2 K1 O2 C38 158.9(16) . . . . ? N1 K1 O2 C38 93.3(19) . . . . ? N3 K1 O2 C38 -36(3) . . . . ? N4 K1 O2 C38 30(2) . . . . ? C4 K1 O2 C38 116.7(19) . . . . ? C22 K1 O2 C38 -33(2) . . . . ? C1 K1 O2 C38 78.4(19) . . . . ? C19 K1 O2 C38 -91(2) . . . . ? C3 K1 O2 C38 115.0(19) . . . . ? C21 K1 O2 C38 -57(2) . . . . ? O1 K1 O2 C37 77.1(18) . . . . ? N2 K1 O2 C37 -14(2) . . . . ? N1 K1 O2 C37 -79.5(18) . . . . ? N3 K1 O2 C37 150.9(16) . . . . ? N4 K1 O2 C37 -142.5(17) . . . . ? C4 K1 O2 C37 -56.0(18) . . . . ? C22 K1 O2 C37 153.9(16) . . . . ? C1 K1 O2 C37 -94.4(18) . . . . ? C19 K1 O2 C37 97(2) . . . . ? C3 K1 O2 C37 -57.7(17) . . . . ? C21 K1 O2 C37 130.5(17) . . . . ? C39 O1 C40 C40 -172(2) . . . 3_565 ? K1 O1 C40 C40 46(3) . . . 3_565 ? C46 C41 C42 C43 -5(3) . . . . ? C41 C42 C43 C44 4(3) . . . . ? C42 C43 C44 C45 -1(3) . . . . ? C43 C44 C45 C46 -1(2) . . . . ? C43 C44 C45 C50 179.4(16) . . . . ? C43 C44 C45 K2 -76.7(16) . . . . ? O5 K2 C45 C46 31.2(9) . . . . ? O4 K2 C45 C46 143.8(10) . . . . ? O7 K2 C45 C46 -141.4(9) . . . . ? O8 K2 C45 C46 -78.8(10) . . . . ? O9 K2 C45 C46 27.7(18) . . . . ? C55 K2 C45 C46 -102.1(11) . . . . ? O5 K2 C45 C44 152.6(10) . . . . ? O4 K2 C45 C44 -94.8(10) . . . . ? O7 K2 C45 C44 -20.0(10) . . . . ? O8 K2 C45 C44 42.6(11) . . . . ? O9 K2 C45 C44 149.1(14) . . . . ? C55 K2 C45 C44 19.3(12) . . . . ? C46 K2 C45 C44 121.4(14) . . . . ? O5 K2 C45 C50 -92.1(9) . . . . ? O4 K2 C45 C50 20.5(8) . . . . ? O7 K2 C45 C50 95.3(9) . . . . ? O8 K2 C45 C50 157.9(9) . . . . ? O9 K2 C45 C50 -95.6(16) . . . . ? C55 K2 C45 C50 134.6(10) . . . . ? C46 K2 C45 C50 -123.3(14) . . . . ? C44 C45 C46 C41 0(2) . . . . ? C50 C45 C46 C41 179.5(16) . . . . ? K2 C45 C46 C41 81.2(15) . . . . ? C44 C45 C46 C47 -178.9(15) . . . . ? C50 C45 C46 C47 0(2) . . . . ? K2 C45 C46 C47 -98.1(14) . . . . ? C44 C45 C46 K2 -80.8(14) . . . . ? C50 C45 C46 K2 98.3(14) . . . . ? C42 C41 C46 C45 3(3) . . . . ? C42 C41 C46 C47 -178.0(18) . . . . ? C42 C41 C46 K2 78(2) . . . . ? O5 K2 C46 C45 -142.5(10) . . . . ? O4 K2 C46 C45 -30.2(9) . . . . ? O7 K2 C46 C45 43.3(10) . . . . ? O8 K2 C46 C45 108.6(9) . . . . ? O9 K2 C46 C45 -166.4(9) . . . . ? C55 K2 C46 C45 90.9(11) . . . . ? O5 K2 C46 C41 97.4(11) . . . . ? O4 K2 C46 C41 -150.3(11) . . . . ? O7 K2 C46 C41 -76.8(11) . . . . ? O8 K2 C46 C41 -11.4(11) . . . . ? O9 K2 C46 C41 73.6(12) . . . . ? C55 K2 C46 C41 -29.2(13) . . . . ? C45 K2 C46 C41 -120.0(15) . . . . ? O5 K2 C46 C47 -21.3(9) . . . . ? O4 K2 C46 C47 91.0(10) . . . . ? O7 K2 C46 C47 164.5(9) . . . . ? O8 K2 C46 C47 -130.2(10) . . . . ? O9 K2 C46 C47 -45.2(13) . . . . ? C55 K2 C46 C47 -147.9(10) . . . . ? C45 K2 C46 C47 121.2(14) . . . . ? C45 C46 C47 C48 -5(2) . . . . ? C41 C46 C47 C48 175.7(16) . . . . ? K2 C46 C47 C48 -89.6(13) . . . . ? C45 C46 C47 C52 119.7(17) . . . . ? C41 C46 C47 C52 -60(2) . . . . ? K2 C46 C47 C52 35.1(15) . . . . ? C46 C47 C48 C49 3(2) . . . . ? C52 C47 C48 C49 -123.5(19) . . . . ? C47 C48 C49 C50 3(3) . . . . ? C46 C45 C50 C51 -114.6(17) . . . . ? C44 C45 C50 C51 64.6(18) . . . . ? K2 C45 C50 C51 -29.6(14) . . . . ? C46 C45 C50 C49 6(2) . . . . ? C44 C45 C50 C49 -175.1(14) . . . . ? K2 C45 C50 C49 90.7(12) . . . . ? C48 C49 C50 C45 -7(2) . . . . ? C48 C49 C50 C51 117.6(18) . . . . ? C45 C50 C51 O4 26(2) . . . . ? C49 C50 C51 O4 -96.6(18) . . . . ? C45 C50 C51 O3 -157.4(13) . . . . ? C49 C50 C51 O3 79.9(16) . . . . ? O4 C51 O3 Th1 50(4) . . . . ? C50 C51 O3 Th1 -127(3) . . . . ? O6 Th1 O3 C51 37(3) 3_655 . . . ? N1 Th1 O3 C51 33(4) . . . . ? N3 Th1 O3 C51 -144(3) . . . . ? N4 Th1 O3 C51 149(3) . . . . ? N2 Th1 O3 C51 -78(3) . . . . ? C13 Th1 O3 C51 -83(3) . . . . ? C31 Th1 O3 C51 116(3) . . . . ? C12 Th1 O3 C51 -58(3) . . . . ? C28 Th1 O3 C51 156(3) . . . . ? C10 Th1 O3 C51 -47(3) . . . . ? C30 Th1 O3 C51 110(3) . . . . ? O3 C51 O4 K2 -175.5(11) . . . . ? C50 C51 O4 K2 0(3) . . . . ? O5 K2 O4 C51 50.7(19) . . . . ? O7 K2 O4 C51 -118.7(19) . . . . ? O8 K2 O4 C51 -95(2) . . . . ? O9 K2 O4 C51 143.4(18) . . . . ? C55 K2 O4 C51 -116(2) . . . . ? C46 K2 O4 C51 0.7(18) . . . . ? C45 K2 O4 C51 -13.2(17) . . . . ? C48 C47 C52 O5 89.4(19) . . . . ? C46 C47 C52 O5 -37(2) . . . . ? C48 C47 C52 O6 -86.5(19) . . . . ? C46 C47 C52 O6 146.9(15) . . . . ? O6 C52 O5 K2 -171.6(11) . . . . ? C47 C52 O5 K2 13(3) . . . . ? O4 K2 O5 C52 -58.7(18) . . . . ? O7 K2 O5 C52 36(3) . . . . ? O8 K2 O5 C52 97.9(18) . . . . ? O9 K2 O5 C52 170.2(18) . . . . ? C55 K2 O5 C52 105(2) . . . . ? C46 K2 O5 C52 5.7(16) . . . . ? C45 K2 O5 C52 -8.6(17) . . . . ? O5 C52 O6 Th1 6(5) . . . 3_655 ? C47 C52 O6 Th1 -179(2) . . . 3_655 ? O5 K2 O7 C54 76(3) . . . . ? O4 K2 O7 C54 172.2(18) . . . . ? O8 K2 O7 C54 9.4(18) . . . . ? O9 K2 O7 C54 -57.2(18) . . . . ? C55 K2 O7 C54 -4(2) . . . . ? C46 K2 O7 C54 103.4(18) . . . . ? C45 K2 O7 C54 119.1(18) . . . . ? O5 K2 O7 C53 -66(3) . . . . ? O4 K2 O7 C53 29.9(17) . . . . ? O8 K2 O7 C53 -132.9(18) . . . . ? O9 K2 O7 C53 160.4(17) . . . . ? C55 K2 O7 C53 -146(2) . . . . ? C46 K2 O7 C53 -39.0(18) . . . . ? C45 K2 O7 C53 -23.3(18) . . . . ? C53 O7 C54 C55 154(4) . . . . ? K2 O7 C54 C55 8(4) . . . . ? O7 C54 C55 O8 -43(7) . . . . ? O7 C54 C55 K2 -6(3) . . . . ? O5 K2 C55 C54 -161(2) . . . . ? O4 K2 C55 C54 0(4) . . . . ? O7 K2 C55 C54 4(2) . . . . ? O8 K2 C55 C54 -143(5) . . . . ? O9 K2 C55 C54 130(3) . . . . ? C46 K2 C55 C54 -92(3) . . . . ? C45 K2 C55 C54 -66(3) . . . . ? O5 K2 C55 O8 -18(3) . . . . ? O4 K2 C55 O8 142.6(18) . . . . ? O7 K2 C55 O8 147(3) . . . . ? O9 K2 C55 O8 -87(2) . . . . ? C46 K2 C55 O8 51(3) . . . . ? C45 K2 C55 O8 77(2) . . . . ? C54 C55 O8 C56 -114(5) . . . . ? K2 C55 O8 C56 -163(3) . . . . ? C54 C55 O8 K2 49(6) . . . . ? O5 K2 O8 C55 166(2) . . . . ? O4 K2 O8 C55 -52(3) . . . . ? O7 K2 O8 C55 -25(2) . . . . ? O9 K2 O8 C55 87(2) . . . . ? C46 K2 O8 C55 -136(2) . . . . ? C45 K2 O8 C55 -112(2) . . . . ? O5 K2 O8 C56 -38(3) . . . . ? O4 K2 O8 C56 104(3) . . . . ? O7 K2 O8 C56 132(3) . . . . ? O9 K2 O8 C56 -117(3) . . . . ? C55 K2 O8 C56 156(4) . . . . ? C46 K2 O8 C56 20(3) . . . . ? C45 K2 O8 C56 44(3) . . . . ? O5 K2 O9 C58 52.8(17) . . . . ? O4 K2 O9 C58 -45.3(19) . . . . ? O7 K2 O9 C58 -134.8(17) . . . . ? O8 K2 O9 C58 168.7(18) . . . . ? C55 K2 O9 C58 -168.3(19) . . . . ? C46 K2 O9 C58 72.2(19) . . . . ? C45 K2 O9 C58 56(2) . . . . ? O5 K2 O9 C57 -95.8(16) . . . . ? O4 K2 O9 C57 166.0(15) . . . . ? O7 K2 O9 C57 76.6(17) . . . . ? O8 K2 O9 C57 20.0(16) . . . . ? C55 K2 O9 C57 43.0(17) . . . . ? C46 K2 O9 C57 -76.4(18) . . . . ? C45 K2 O9 C57 -92(2) . . . . ? C57 O9 C58 C58 -178(2) . . . 2_654 ? K2 O9 C58 C58 34(3) . . . 2_654 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 21.97 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.401 _refine_diff_density_min -0.958 _refine_diff_density_rms 0.162