Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Jean-Claude G. Bunzli' _publ_contact_author_address ; Laboratory of Lanthanide Suprmolecular Chemistry Swiss Federal Inst. of Technol. Lausanne EPFL-BCH 1402 Lausanne CH-1015 SWITZERLAND ; _publ_contact_author_email JEAN-CLAUDE.BUNZLI@EPFL.CH _publ_section_title ; Tuning the Self-assembly of Lanthanide Triple Stranded Heterobimetallic Helicates by Ligand Design ; loop_ _publ_author_name 'J. Bunzli' 'Thomas B. Jensen' 'Rosario Scopelliti' data_tj294 _database_code_depnum_ccdc_archive 'CCDC 663485' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C141 H156 N30 O3 Pr2, C5 H12 O, 6(C2 H3 N), 6(Cl O4)' _chemical_formula_sum 'C158 H186 Cl6 N36 O28 Pr2' _chemical_formula_weight 3531.95 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pr Pr -0.2180 2.8214 '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(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.2566(15) _cell_length_b 24.799(2) _cell_length_c 31.792(2) _cell_angle_alpha 90.00 _cell_angle_beta 101.684(6) _cell_angle_gamma 90.00 _cell_volume 16412(2) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 6856 _cell_measurement_theta_min 2.1175 _cell_measurement_theta_max 19.75235 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7320 _exptl_absorpt_coefficient_mu 0.766 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(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 'Oxford Diffraction KM4/Sapphire CCD' _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_% ? _diffrn_reflns_number 97229 _diffrn_reflns_av_R_equivalents 0.2211 _diffrn_reflns_av_sigmaI/netI 0.5760 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.79 _diffrn_reflns_theta_max 25.03 _reflns_number_total 26317 _reflns_number_gt 5570 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction, CrysAlis CCD' _computing_cell_refinement 'Oxford Diffraction, CrysAlis RED' _computing_data_reduction 'Oxford Diffraction, CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0000P)^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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 26317 _refine_ls_number_parameters 961 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2967 _refine_ls_R_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.1763 _refine_ls_wR_factor_gt 0.0946 _refine_ls_goodness_of_fit_ref 0.714 _refine_ls_restrained_S_all 0.714 _refine_ls_shift/su_max 0.003 _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 Pr1 Pr 0.37836(4) 0.01732(3) 0.14353(3) 0.0117(2) Uani 1 1 d . . . Pr2 Pr 0.13823(4) 0.04118(4) 0.34922(4) 0.0188(3) Uani 1 1 d . . . O1 O 0.0621(5) 0.1068(4) 0.3675(4) 0.027(3) Uiso 1 1 d . . . O2 O 0.0691(5) -0.0155(4) 0.3822(3) 0.026(3) Uiso 1 1 d . . . O3 O 0.1909(4) 0.0543(4) 0.4233(3) 0.018(3) Uiso 1 1 d . . . N1 N 0.3740(5) 0.0436(5) 0.0611(4) 0.012(3) Uiso 1 1 d . . . N2 N 0.3055(6) 0.0807(5) 0.0069(5) 0.024(4) Uiso 1 1 d . . . N3 N 0.2884(5) -0.0225(5) 0.0852(4) 0.010(3) Uiso 1 1 d . . . N4 N 0.3036(5) -0.0568(5) 0.1686(4) 0.012(3) Uiso 1 1 d . . . N5 N 0.2688(6) -0.1396(5) 0.1480(4) 0.015(3) Uiso 1 1 d . . . N6 N 0.2621(6) 0.0630(5) 0.3443(4) 0.015(3) Uiso 1 1 d . . . N7 N 0.3382(6) 0.0903(5) 0.3985(5) 0.023(4) Uiso 1 1 d . . . N8 N 0.1765(6) 0.1393(5) 0.3656(4) 0.026(4) Uiso 1 1 d . . . N9 N 0.0172(6) 0.1889(5) 0.3495(4) 0.025(4) Uiso 1 1 d . . . N10 N 0.1230(10) -0.0714(8) -0.0017(7) 0.093(7) Uiso 1 1 d . . . N11 N 0.4237(6) -0.0754(5) 0.1211(5) 0.020(4) Uiso 1 1 d . . . N12 N 0.4320(6) -0.1619(5) 0.1404(5) 0.024(4) Uiso 1 1 d . . . N13 N 0.4515(5) -0.0382(5) 0.2047(4) 0.017(3) Uiso 1 1 d . . . N14 N 0.4019(6) 0.0552(5) 0.2230(4) 0.018(4) Uiso 1 1 d . . . N15 N 0.4614(6) 0.0611(5) 0.2886(4) 0.015(3) Uiso 1 1 d . . . N16 N 0.0982(6) 0.0952(5) 0.2774(4) 0.014(3) Uiso 1 1 d . . . N17 N 0.0281(6) 0.1185(5) 0.2194(5) 0.021(4) Uiso 1 1 d . . . N18 N 0.0224(5) 0.0214(5) 0.3029(4) 0.014(3) Uiso 1 1 d . . . N19 N 0.0081(6) -0.0913(5) 0.3677(5) 0.029(4) Uiso 1 1 d . . . N20 N 0.5966(6) -0.1205(5) 0.2894(5) 0.026(4) Uiso 1 1 d . . . N21 N 0.4953(5) 0.0557(5) 0.1495(4) 0.013(3) Uiso 1 1 d . . . N22 N 0.5572(6) 0.1258(5) 0.1801(4) 0.023(4) Uiso 1 1 d . . . N23 N 0.3853(6) 0.1240(5) 0.1366(4) 0.019(3) Uiso 1 1 d . . . N24 N 0.2698(6) 0.0756(5) 0.1359(4) 0.015(3) Uiso 1 1 d . . . N25 N 0.2122(7) 0.1428(6) 0.1004(5) 0.033(4) Uiso 1 1 d . . . N26 N 0.1588(5) -0.0465(5) 0.3090(4) 0.011(3) Uiso 1 1 d . . . N27 N 0.1844(6) -0.1326(5) 0.3018(5) 0.022(4) Uiso 1 1 d . . . N28 N 0.1973(5) -0.0427(5) 0.3934(4) 0.018(3) Uiso 1 1 d . . . N29 N 0.1893(6) 0.0251(6) 0.4893(5) 0.034(4) Uiso 1 1 d . . . N30 N 0.4044(7) 0.2680(6) 0.0776(5) 0.034(4) Uiso 1 1 d . . . C1 C 0.4055(7) 0.0829(6) 0.0424(5) 0.017(4) Uiso 1 1 d . . . C2 C 0.4681(8) 0.1009(6) 0.0493(6) 0.026(5) Uiso 1 1 d . . . H2A H 0.4994 0.0860 0.0719 0.031 Uiso 1 1 calc R . . C3 C 0.4859(9) 0.1413(7) 0.0228(6) 0.039(5) Uiso 1 1 d . . . H3A H 0.5296 0.1525 0.0276 0.047 Uiso 1 1 calc R . . C4 C 0.4427(8) 0.1649(6) -0.0093(6) 0.029(5) Uiso 1 1 d . . . H4A H 0.4564 0.1929 -0.0257 0.035 Uiso 1 1 calc R . . C5 C 0.3790(8) 0.1488(6) -0.0184(6) 0.028(5) Uiso 1 1 d . . . H5A H 0.3482 0.1651 -0.0406 0.034 Uiso 1 1 calc R . . C6 C 0.3621(7) 0.1053(6) 0.0079(5) 0.013(4) Uiso 1 1 d . . . C7 C 0.3147(8) 0.0456(7) 0.0386(6) 0.030(5) Uiso 1 1 d . . . C8 C 0.2705(8) 0.0021(6) 0.0471(6) 0.019(5) Uiso 1 1 d . . . C9 C 0.2178(8) -0.0151(7) 0.0178(6) 0.036(5) Uiso 1 1 d . . . H9A H 0.2070 0.0015 -0.0097 0.043 Uiso 1 1 calc R . . C10 C 0.1797(11) -0.0575(8) 0.0287(8) 0.062(7) Uiso 1 1 d . . . C11 C 0.1984(8) -0.0814(7) 0.0669(6) 0.028(5) Uiso 1 1 d . . . H11A H 0.1738 -0.1104 0.0746 0.034 Uiso 1 1 calc R . . C12 C 0.2522(7) -0.0651(6) 0.0949(5) 0.017(4) Uiso 1 1 d . . . C13 C 0.2746(7) -0.0886(6) 0.1359(5) 0.011(4) Uiso 1 1 d . . . C14 C 0.2955(7) -0.1430(6) 0.1906(5) 0.014(4) Uiso 1 1 d . . . C15 C 0.3031(7) -0.1835(7) 0.2204(6) 0.023(5) Uiso 1 1 d . . . H15A H 0.2893 -0.2192 0.2127 0.028 Uiso 1 1 calc R . . C16 C 0.3314(7) -0.1706(6) 0.2619(6) 0.021(4) Uiso 1 1 d . . . H16A H 0.3388 -0.1987 0.2826 0.026 Uiso 1 1 calc R . . C17 C 0.3498(7) -0.1186(6) 0.2751(5) 0.016(4) Uiso 1 1 d . . . C18 C 0.3414(7) -0.0769(6) 0.2454(5) 0.013(4) Uiso 1 1 d . . . H18A H 0.3546 -0.0410 0.2532 0.016 Uiso 1 1 calc R . . C19 C 0.3127(7) -0.0903(6) 0.2038(5) 0.012(4) Uiso 1 1 d . . . C20 C 0.3807(6) -0.1071(5) 0.3215(5) 0.008(4) Uiso 1 1 d . . . H20A H 0.3668 -0.1360 0.3390 0.009 Uiso 1 1 calc R . . H20B H 0.4276 -0.1113 0.3240 0.009 Uiso 1 1 calc R . . C21 C 0.3706(7) -0.0556(5) 0.3421(5) 0.010(4) Uiso 1 1 d . . . C22 C 0.4164(7) -0.0377(6) 0.3775(5) 0.021(4) Uiso 1 1 d . . . H22A H 0.4535 -0.0593 0.3867 0.026 Uiso 1 1 calc R . . C23 C 0.4110(7) 0.0084(6) 0.3993(6) 0.026(5) Uiso 1 1 d . . . H23A H 0.4417 0.0177 0.4243 0.032 Uiso 1 1 calc R . . C24 C 0.3585(7) 0.0419(7) 0.3836(5) 0.021(4) Uiso 1 1 d . . . C25 C 0.3112(6) 0.0250(6) 0.3505(5) 0.009(4) Uiso 1 1 d . . . C26 C 0.3162(6) -0.0237(5) 0.3291(4) 0.006(4) Uiso 1 1 d . . . H26A H 0.2829 -0.0349 0.3061 0.007 Uiso 1 1 calc R . . C27 C 0.2804(8) 0.1013(6) 0.3730(6) 0.018(4) Uiso 1 1 d . . . C28 C 0.2416(8) 0.1490(6) 0.3768(5) 0.022(5) Uiso 1 1 d . . . C29 C 0.2651(8) 0.2004(6) 0.3921(5) 0.026(5) Uiso 1 1 d . . . H29A H 0.3096 0.2085 0.3972 0.032 Uiso 1 1 calc R . . C30 C 0.2197(7) 0.2391(6) 0.3994(5) 0.021(4) Uiso 1 1 d . . . H30A H 0.2340 0.2730 0.4117 0.025 Uiso 1 1 calc R . . C31 C 0.1567(8) 0.2283(6) 0.3892(5) 0.025(5) Uiso 1 1 d . . . H31A H 0.1264 0.2546 0.3938 0.030 Uiso 1 1 calc R . . C32 C 0.1363(8) 0.1791(6) 0.3721(6) 0.025(5) Uiso 1 1 d . . . C33 C 0.0683(8) 0.1572(7) 0.3626(6) 0.025(5) Uiso 1 1 d . . . C34 C 0.0160(8) 0.2435(6) 0.3321(6) 0.030(5) Uiso 1 1 d . . . H34A H 0.0589 0.2601 0.3417 0.036 Uiso 1 1 calc R . . H34B H -0.0154 0.2653 0.3439 0.036 Uiso 1 1 calc R . . C35 C -0.0013(8) 0.2451(7) 0.2842(6) 0.044(6) Uiso 1 1 d . . . H35A H 0.0009 0.2824 0.2744 0.066 Uiso 1 1 calc R . . H35B H -0.0450 0.2313 0.2746 0.066 Uiso 1 1 calc R . . H35C H 0.0288 0.2227 0.2723 0.066 Uiso 1 1 calc R . . C36 C -0.0465(8) 0.1654(7) 0.3486(6) 0.035(5) Uiso 1 1 d . . . H36A H -0.0482 0.1282 0.3373 0.042 Uiso 1 1 calc R . . H36B H -0.0799 0.1870 0.3297 0.042 Uiso 1 1 calc R . . C37 C -0.0585(9) 0.1651(7) 0.3935(6) 0.062(7) Uiso 1 1 d . . . H37A H -0.1032 0.1547 0.3928 0.093 Uiso 1 1 calc R . . H37B H -0.0507 0.2012 0.4060 0.093 Uiso 1 1 calc R . . H37C H -0.0296 0.1392 0.4109 0.093 Uiso 1 1 calc R . . C38 C 0.2464(8) 0.0953(6) -0.0261(6) 0.028(5) Uiso 1 1 d . . . H38A H 0.2081 0.0875 -0.0138 0.034 Uiso 1 1 calc R . . H38B H 0.2470 0.1347 -0.0311 0.034 Uiso 1 1 calc R . . C39 C 0.2386(8) 0.0684(6) -0.0671(6) 0.039(5) Uiso 1 1 d . . . H39A H 0.1950 0.0747 -0.0836 0.058 Uiso 1 1 calc R . . H39B H 0.2456 0.0296 -0.0625 0.058 Uiso 1 1 calc R . . H39C H 0.2698 0.0827 -0.0830 0.058 Uiso 1 1 calc R . . C40 C 0.1090(11) -0.0486(9) -0.0490(8) 0.096(9) Uiso 1 1 d . . . H40A H 0.1483 -0.0363 -0.0582 0.116 Uiso 1 1 calc R . . H40B H 0.0851 -0.0744 -0.0701 0.116 Uiso 1 1 calc R . . C41 C 0.0689(13) -0.0040(11) -0.0399(9) 0.155(13) Uiso 1 1 d . . . H41A H 0.0530 0.0163 -0.0663 0.233 Uiso 1 1 calc R . . H41B H 0.0945 0.0199 -0.0184 0.233 Uiso 1 1 calc R . . H41C H 0.0325 -0.0182 -0.0287 0.233 Uiso 1 1 calc R . . C42 C 0.0867(12) -0.1231(9) 0.0084(9) 0.101(9) Uiso 1 1 d . . . H42A H 0.0824 -0.1220 0.0388 0.121 Uiso 1 1 calc R . . H42B H 0.0429 -0.1230 -0.0097 0.121 Uiso 1 1 calc R . . C43 C 0.1200(12) -0.1743(10) 0.0005(9) 0.142(12) Uiso 1 1 d . . . H43A H 0.0909 -0.2049 0.0006 0.213 Uiso 1 1 calc R . . H43B H 0.1584 -0.1792 0.0231 0.213 Uiso 1 1 calc R . . H43C H 0.1327 -0.1722 -0.0275 0.213 Uiso 1 1 calc R . . C44 C 0.2525(7) -0.1866(6) 0.1214(5) 0.014(4) Uiso 1 1 d . . . H44A H 0.2866 -0.2140 0.1299 0.017 Uiso 1 1 calc R . . H44B H 0.2518 -0.1765 0.0912 0.017 Uiso 1 1 calc R . . C45 C 0.1884(7) -0.2117(6) 0.1240(6) 0.033(5) Uiso 1 1 d . . . H45A H 0.1731 -0.2337 0.0984 0.049 Uiso 1 1 calc R . . H45B H 0.1572 -0.1831 0.1257 0.049 Uiso 1 1 calc R . . H45C H 0.1936 -0.2345 0.1497 0.049 Uiso 1 1 calc R . . C46 C 0.3701(7) 0.1167(6) 0.4386(5) 0.024(5) Uiso 1 1 d . . . H46A H 0.3844 0.0887 0.4607 0.029 Uiso 1 1 calc R . . H46B H 0.3386 0.1400 0.4490 0.029 Uiso 1 1 calc R . . C47 C 0.4277(8) 0.1506(7) 0.4338(6) 0.051(6) Uiso 1 1 d . . . H47A H 0.4468 0.1670 0.4615 0.076 Uiso 1 1 calc R . . H47B H 0.4138 0.1791 0.4126 0.076 Uiso 1 1 calc R . . H47C H 0.4596 0.1277 0.4242 0.076 Uiso 1 1 calc R . . C48 C 0.4041(7) -0.1078(6) 0.0842(6) 0.017(4) Uiso 1 1 d . . . C49 C 0.3805(7) -0.0951(6) 0.0413(5) 0.014(4) Uiso 1 1 d . . . H49A H 0.3750 -0.0585 0.0323 0.017 Uiso 1 1 calc R . . C50 C 0.3650(8) -0.1364(7) 0.0119(6) 0.035(5) Uiso 1 1 d . . . H50A H 0.3513 -0.1284 -0.0177 0.042 Uiso 1 1 calc R . . C51 C 0.3695(8) -0.1894(7) 0.0258(6) 0.035(5) Uiso 1 1 d . . . H51A H 0.3573 -0.2171 0.0051 0.043 Uiso 1 1 calc R . . C52 C 0.3916(7) -0.2046(7) 0.0696(6) 0.027(5) Uiso 1 1 d . . . H52A H 0.3945 -0.2410 0.0791 0.032 Uiso 1 1 calc R . . C53 C 0.4082(7) -0.1619(6) 0.0967(5) 0.013(4) Uiso 1 1 d . . . C54 C 0.4405(7) -0.1087(6) 0.1523(5) 0.011(4) Uiso 1 1 d . . . C55 C 0.4712(8) -0.0900(7) 0.1947(6) 0.026(5) Uiso 1 1 d . . . C56 C 0.5188(7) -0.1165(6) 0.2215(5) 0.019(4) Uiso 1 1 d . . . H56A H 0.5324 -0.1504 0.2126 0.023 Uiso 1 1 calc R . . C57 C 0.5497(8) -0.0963(6) 0.2623(6) 0.021(4) Uiso 1 1 d . . . C58 C 0.5283(7) -0.0439(7) 0.2715(6) 0.031(5) Uiso 1 1 d . . . H58A H 0.5481 -0.0259 0.2971 0.037 Uiso 1 1 calc R . . C59 C 0.4792(7) -0.0196(6) 0.2434(5) 0.015(4) Uiso 1 1 d . . . C60 C 0.4494(7) 0.0330(6) 0.2510(5) 0.011(4) Uiso 1 1 d . . . C61 C 0.4166(7) 0.1040(6) 0.2838(5) 0.014(4) Uiso 1 1 d . . . C62 C 0.4082(7) 0.1445(6) 0.3135(5) 0.018(4) Uiso 1 1 d . . . H62A H 0.4333 0.1458 0.3419 0.021 Uiso 1 1 calc R . . C63 C 0.3612(6) 0.1816(6) 0.2984(5) 0.010(4) Uiso 1 1 d . . . H63A H 0.3540 0.2108 0.3163 0.012 Uiso 1 1 calc R . . C64 C 0.3228(7) 0.1768(6) 0.2559(5) 0.013(4) Uiso 1 1 d . . . C65 C 0.3339(7) 0.1371(6) 0.2288(5) 0.014(4) Uiso 1 1 d . . . H65A H 0.3096 0.1352 0.2002 0.017 Uiso 1 1 calc R . . C66 C 0.3815(7) 0.0993(6) 0.2435(5) 0.011(4) Uiso 1 1 d . . . C67 C 0.2703(6) 0.2178(6) 0.2420(5) 0.014(4) Uiso 1 1 d . . . H67A H 0.2770 0.2360 0.2155 0.017 Uiso 1 1 calc R . . H67B H 0.2724 0.2455 0.2647 0.017 Uiso 1 1 calc R . . C68 C 0.2028(8) 0.1909(6) 0.2333(6) 0.021(4) Uiso 1 1 d . . . C69 C 0.1599(9) 0.2073(7) 0.1973(7) 0.048(6) Uiso 1 1 d . . . H69A H 0.1731 0.2335 0.1791 0.057 Uiso 1 1 calc R . . C70 C 0.0965(8) 0.1864(7) 0.1865(6) 0.035(5) Uiso 1 1 d . . . H70A H 0.0663 0.1972 0.1617 0.042 Uiso 1 1 calc R . . C71 C 0.0824(8) 0.1476(6) 0.2165(6) 0.023(5) Uiso 1 1 d . . . C72 C 0.1271(7) 0.1317(6) 0.2532(5) 0.008(4) Uiso 1 1 d . . . C73 C 0.1895(7) 0.1542(6) 0.2626(5) 0.015(4) Uiso 1 1 d . . . H73A H 0.2201 0.1446 0.2876 0.019 Uiso 1 1 calc R . . C74 C 0.0395(8) 0.0880(7) 0.2550(6) 0.032(5) Uiso 1 1 d . . . C75 C -0.0068(8) 0.0548(6) 0.2691(6) 0.023(5) Uiso 1 1 d . . . C76 C -0.0734(8) 0.0592(7) 0.2587(6) 0.037(5) Uiso 1 1 d . . . H76A H -0.0936 0.0835 0.2370 0.044 Uiso 1 1 calc R . . C77 C -0.1094(9) 0.0275(7) 0.2805(6) 0.045(6) Uiso 1 1 d . . . H77A H -0.1549 0.0288 0.2723 0.054 Uiso 1 1 calc R . . C78 C -0.0814(7) -0.0068(6) 0.3142(5) 0.025(5) Uiso 1 1 d . . . H78A H -0.1059 -0.0265 0.3308 0.030 Uiso 1 1 calc R . . C79 C -0.0139(8) -0.0095(6) 0.3213(6) 0.025(5) Uiso 1 1 d . . . C80 C 0.0215(7) -0.0403(7) 0.3603(5) 0.022(4) Uiso 1 1 d . . . C81 C -0.0328(8) -0.1270(6) 0.3391(6) 0.033(5) Uiso 1 1 d . . . H81A H -0.0578 -0.1055 0.3152 0.040 Uiso 1 1 calc R . . H81B H -0.0638 -0.1434 0.3548 0.040 Uiso 1 1 calc R . . C82 C 0.0001(9) -0.1709(7) 0.3206(6) 0.058(7) Uiso 1 1 d . . . H82A H -0.0319 -0.1966 0.3058 0.086 Uiso 1 1 calc R . . H82B H 0.0298 -0.1895 0.3437 0.086 Uiso 1 1 calc R . . H82C H 0.0241 -0.1557 0.3002 0.086 Uiso 1 1 calc R . . C83 C 0.0412(8) -0.1135(7) 0.4081(6) 0.041(6) Uiso 1 1 d . . . H83A H 0.0874 -0.1044 0.4123 0.049 Uiso 1 1 calc R . . H83B H 0.0373 -0.1533 0.4069 0.049 Uiso 1 1 calc R . . C84 C 0.0160(9) -0.0933(7) 0.4456(6) 0.062(7) Uiso 1 1 d . . . H84A H 0.0455 -0.1036 0.4722 0.093 Uiso 1 1 calc R . . H84B H -0.0264 -0.1091 0.4452 0.093 Uiso 1 1 calc R . . H84C H 0.0123 -0.0539 0.4441 0.093 Uiso 1 1 calc R . . C85 C 0.4359(7) -0.2093(6) 0.1683(6) 0.027(5) Uiso 1 1 d . . . H85A H 0.3954 -0.2300 0.1604 0.033 Uiso 1 1 calc R . . H85B H 0.4399 -0.1971 0.1984 0.033 Uiso 1 1 calc R . . C86 C 0.4921(8) -0.2464(7) 0.1657(6) 0.042(6) Uiso 1 1 d . . . H86A H 0.4863 -0.2809 0.1795 0.062 Uiso 1 1 calc R . . H86B H 0.5322 -0.2296 0.1805 0.062 Uiso 1 1 calc R . . H86C H 0.4938 -0.2526 0.1355 0.062 Uiso 1 1 calc R . . C87 C 0.6216(8) -0.1736(6) 0.2807(6) 0.031(5) Uiso 1 1 d . . . H87A H 0.6665 -0.1768 0.2967 0.037 Uiso 1 1 calc R . . H87B H 0.6220 -0.1762 0.2497 0.037 Uiso 1 1 calc R . . C88 C 0.5833(8) -0.2197(6) 0.2930(6) 0.045(6) Uiso 1 1 d . . . H88A H 0.6037 -0.2538 0.2879 0.067 Uiso 1 1 calc R . . H88B H 0.5396 -0.2185 0.2756 0.067 Uiso 1 1 calc R . . H88C H 0.5815 -0.2168 0.3235 0.067 Uiso 1 1 calc R . . C89 C 0.6285(8) -0.0959(7) 0.3304(6) 0.041(6) Uiso 1 1 d . . . H89A H 0.6467 -0.1246 0.3509 0.049 Uiso 1 1 calc R . . H89B H 0.5964 -0.0757 0.3428 0.049 Uiso 1 1 calc R . . C90 C 0.6816(7) -0.0580(6) 0.3240(6) 0.041(5) Uiso 1 1 d . . . H90A H 0.7073 -0.0477 0.3520 0.061 Uiso 1 1 calc R . . H90B H 0.6627 -0.0257 0.3087 0.061 Uiso 1 1 calc R . . H90C H 0.7091 -0.0762 0.3071 0.061 Uiso 1 1 calc R . . C91 C 0.5057(7) 0.0522(7) 0.3302(5) 0.032(5) Uiso 1 1 d . . . H91A H 0.5079 0.0132 0.3371 0.038 Uiso 1 1 calc R . . H91B H 0.4896 0.0714 0.3533 0.038 Uiso 1 1 calc R . . C92 C 0.5727(8) 0.0731(7) 0.3279(6) 0.057(6) Uiso 1 1 d . . . H92A H 0.5986 0.0761 0.3570 0.086 Uiso 1 1 calc R . . H92B H 0.5689 0.1086 0.3141 0.086 Uiso 1 1 calc R . . H92C H 0.5933 0.0479 0.3112 0.086 Uiso 1 1 calc R . . C93 C -0.0284(9) 0.1181(7) 0.1807(6) 0.047(6) Uiso 1 1 d . . . H93A H -0.0122 0.1205 0.1537 0.056 Uiso 1 1 calc R . . H93B H -0.0530 0.0841 0.1803 0.056 Uiso 1 1 calc R . . C94 C -0.0701(8) 0.1645(7) 0.1843(6) 0.057(6) Uiso 1 1 d . . . H94A H -0.1139 0.1567 0.1690 0.085 Uiso 1 1 calc R . . H94B H -0.0539 0.1964 0.1716 0.085 Uiso 1 1 calc R . . H94C H -0.0701 0.1714 0.2146 0.085 Uiso 1 1 calc R . . C95 C 0.5559(7) 0.0387(6) 0.1703(5) 0.019(4) Uiso 1 1 d . . . C96 C 0.5816(7) -0.0147(6) 0.1708(5) 0.022(4) Uiso 1 1 d . . . H96A H 0.5574 -0.0440 0.1565 0.026 Uiso 1 1 calc R . . C97 C 0.6425(8) -0.0206(8) 0.1929(6) 0.040(5) Uiso 1 1 d . . . H97A H 0.6611 -0.0555 0.1937 0.048 Uiso 1 1 calc R . . C98 C 0.6785(9) 0.0191(8) 0.2135(6) 0.052(6) Uiso 1 1 d . . . H98A H 0.7207 0.0116 0.2291 0.062 Uiso 1 1 calc R . . C99 C 0.6542(9) 0.0716(7) 0.2123(6) 0.044(6) Uiso 1 1 d . . . H99A H 0.6793 0.1006 0.2263 0.053 Uiso 1 1 calc R . . C100 C 0.5927(8) 0.0793(7) 0.1900(6) 0.025(5) Uiso 1 1 d . . . C101 C 0.4996(7) 0.1091(5) 0.1575(5) 0.005(4) Uiso 1 1 d . . . C102 C 0.4447(7) 0.1449(6) 0.1364(5) 0.009(4) Uiso 1 1 d . . . C103 C 0.4534(8) 0.1940(6) 0.1179(5) 0.021(4) Uiso 1 1 d . . . H10A H 0.4948 0.2091 0.1194 0.025 Uiso 1 1 calc R . . C104 C 0.3992(8) 0.2196(6) 0.0974(5) 0.021(4) Uiso 1 1 d . . . C105 C 0.3390(8) 0.1997(7) 0.0962(6) 0.033(5) Uiso 1 1 d . . . H10B H 0.3021 0.2191 0.0822 0.039 Uiso 1 1 calc R . . C106 C 0.3330(7) 0.1508(6) 0.1157(5) 0.018(4) Uiso 1 1 d . . . C107 C 0.2727(7) 0.1236(6) 0.1159(5) 0.013(4) Uiso 1 1 d . . . C108 C 0.1688(8) 0.1038(6) 0.1069(5) 0.018(4) Uiso 1 1 d . . . C109 C 0.1044(9) 0.1039(7) 0.0977(6) 0.047(6) Uiso 1 1 d . . . H10C H 0.0803 0.1323 0.0819 0.057 Uiso 1 1 calc R . . C110 C 0.0749(9) 0.0593(7) 0.1128(6) 0.054(6) Uiso 1 1 d . . . H11B H 0.0293 0.0578 0.1061 0.065 Uiso 1 1 calc R . . C111 C 0.1071(8) 0.0178(7) 0.1365(6) 0.029(5) Uiso 1 1 d . . . C112 C 0.1745(7) 0.0199(6) 0.1455(5) 0.013(4) Uiso 1 1 d . . . H11C H 0.1985 -0.0085 0.1613 0.016 Uiso 1 1 calc R . . C113 C 0.2059(7) 0.0632(6) 0.1316(5) 0.014(4) Uiso 1 1 d . . . C114 C 0.0699(7) -0.0274(6) 0.1492(5) 0.026(5) Uiso 1 1 d . . . H11D H 0.0615 -0.0538 0.1254 0.032 Uiso 1 1 calc R . . H11E H 0.0278 -0.0133 0.1531 0.032 Uiso 1 1 calc R . . C115 C 0.1004(6) -0.0560(5) 0.1890(5) 0.010(4) Uiso 1 1 d . . . C116 C 0.1136(7) -0.1119(6) 0.1867(5) 0.014(4) Uiso 1 1 d . . . H11F H 0.1032 -0.1294 0.1596 0.017 Uiso 1 1 calc R . . C117 C 0.1412(7) -0.1422(6) 0.2225(5) 0.019(4) Uiso 1 1 d . . . H11G H 0.1494 -0.1797 0.2201 0.023 Uiso 1 1 calc R . . C118 C 0.1566(7) -0.1158(6) 0.2625(5) 0.012(4) Uiso 1 1 d . . . C119 C 0.1428(7) -0.0614(6) 0.2661(5) 0.009(4) Uiso 1 1 d . . . C120 C 0.1139(6) -0.0316(6) 0.2299(5) 0.018(4) Uiso 1 1 d . . . H12A H 0.1033 0.0053 0.2329 0.021 Uiso 1 1 calc R . . C121 C 0.1872(8) -0.0896(7) 0.3289(6) 0.025(5) Uiso 1 1 d . . . C122 C 0.2120(7) -0.0883(6) 0.3737(5) 0.005(4) Uiso 1 1 d . . . C123 C 0.2514(9) -0.1258(7) 0.3986(7) 0.043(6) Uiso 1 1 d . . . H12B H 0.2616 -0.1581 0.3854 0.052 Uiso 1 1 calc R . . C124 C 0.2761(9) -0.1179(7) 0.4412(7) 0.047(6) Uiso 1 1 d . . . H12C H 0.3031 -0.1440 0.4578 0.056 Uiso 1 1 calc R . . C125 C 0.2603(8) -0.0710(7) 0.4588(6) 0.040(6) Uiso 1 1 d . . . H12D H 0.2785 -0.0634 0.4881 0.048 Uiso 1 1 calc R . . C126 C 0.2198(7) -0.0350(6) 0.4360(5) 0.010(4) Uiso 1 1 d . . . C127 C 0.2004(8) 0.0166(7) 0.4501(6) 0.032(5) Uiso 1 1 d . . . C128 C 0.1877(9) -0.0163(8) 0.5239(7) 0.063(7) Uiso 1 1 d . . . H12E H 0.1901 -0.0528 0.5116 0.076 Uiso 1 1 calc R . . H12F H 0.2262 -0.0115 0.5471 0.076 Uiso 1 1 calc R . . C129 C 0.1321(10) -0.0135(9) 0.5422(8) 0.102(9) Uiso 1 1 d . . . H12G H 0.1203 -0.0498 0.5500 0.153 Uiso 1 1 calc R . . H12H H 0.0965 0.0022 0.5213 0.153 Uiso 1 1 calc R . . H12I H 0.1411 0.0092 0.5680 0.153 Uiso 1 1 calc R . . C130 C 0.1810(10) 0.0802(8) 0.5021(7) 0.074(8) Uiso 1 1 d . . . H13A H 0.2099 0.1040 0.4896 0.088 Uiso 1 1 calc R . . H13B H 0.1934 0.0829 0.5338 0.088 Uiso 1 1 calc R . . C131 C 0.1126(11) 0.0993(9) 0.4877(8) 0.100(9) Uiso 1 1 d . . . H13C H 0.1124 0.1354 0.4751 0.151 Uiso 1 1 calc R . . H13D H 0.0917 0.1007 0.5125 0.151 Uiso 1 1 calc R . . H13E H 0.0892 0.0744 0.4663 0.151 Uiso 1 1 calc R . . C132 C 0.5758(7) 0.1791(6) 0.1990(5) 0.022(4) Uiso 1 1 d . . . H13F H 0.6217 0.1853 0.1986 0.026 Uiso 1 1 calc R . . H13G H 0.5506 0.2070 0.1805 0.026 Uiso 1 1 calc R . . C133 C 0.5666(9) 0.1864(8) 0.2426(7) 0.068(7) Uiso 1 1 d . . . H13H H 0.5757 0.2240 0.2514 0.102 Uiso 1 1 calc R . . H13I H 0.5957 0.1625 0.2620 0.102 Uiso 1 1 calc R . . H13J H 0.5220 0.1777 0.2440 0.102 Uiso 1 1 calc R . . C134 C 0.4695(9) 0.2894(8) 0.0710(7) 0.065(7) Uiso 1 1 d . . . H13K H 0.4988 0.2588 0.0696 0.078 Uiso 1 1 calc R . . H13L H 0.4635 0.3092 0.0434 0.078 Uiso 1 1 calc R . . C135 C 0.4971(9) 0.3240(8) 0.1048(7) 0.073(8) Uiso 1 1 d . . . H13M H 0.5351 0.3415 0.0979 0.109 Uiso 1 1 calc R . . H13N H 0.5097 0.3030 0.1313 0.109 Uiso 1 1 calc R . . H13O H 0.4657 0.3515 0.1088 0.109 Uiso 1 1 calc R . . C136 C 0.3511(9) 0.3004(7) 0.0576(6) 0.048(6) Uiso 1 1 d . . . H13P H 0.3656 0.3382 0.0565 0.057 Uiso 1 1 calc R . . H13Q H 0.3179 0.2994 0.0754 0.057 Uiso 1 1 calc R . . C137 C 0.3217(9) 0.2819(7) 0.0127(6) 0.062(7) Uiso 1 1 d . . . H13R H 0.3168 0.3129 -0.0069 0.092 Uiso 1 1 calc R . . H13S H 0.2794 0.2660 0.0124 0.092 Uiso 1 1 calc R . . H13T H 0.3496 0.2550 0.0033 0.092 Uiso 1 1 calc R . . C138 C 0.1906(10) 0.2020(8) 0.0856(7) 0.063(7) Uiso 1 1 d . . . H13U H 0.1496 0.2112 0.0941 0.076 Uiso 1 1 calc R . . H13V H 0.2237 0.2284 0.0988 0.076 Uiso 1 1 calc R . . C139 C 0.1830(10) 0.2023(9) 0.0403(8) 0.095(9) Uiso 1 1 d . . . H13W H 0.1669 0.2376 0.0291 0.143 Uiso 1 1 calc R . . H13X H 0.1523 0.1742 0.0279 0.143 Uiso 1 1 calc R . . H13Y H 0.2246 0.1953 0.0325 0.143 Uiso 1 1 calc R . . C140 C 0.2053(7) -0.1890(6) 0.3097(5) 0.024(5) Uiso 1 1 d . . . H14A H 0.2502 -0.1895 0.3261 0.028 Uiso 1 1 calc R . . H14B H 0.2046 -0.2070 0.2818 0.028 Uiso 1 1 calc R . . C141 C 0.1636(8) -0.2206(7) 0.3344(6) 0.049(6) Uiso 1 1 d . . . H14C H 0.1792 -0.2578 0.3382 0.073 Uiso 1 1 calc R . . H14D H 0.1191 -0.2205 0.3183 0.073 Uiso 1 1 calc R . . H14E H 0.1655 -0.2039 0.3625 0.073 Uiso 1 1 calc R . . Cl1 Cl 0.3688(2) 0.17321(17) -0.13531(17) 0.0296(13) Uani 1 1 d . . . O4 O 0.3813(5) 0.2228(4) -0.1125(4) 0.034(3) Uiso 1 1 d . . . O5 O 0.3173(6) 0.1470(5) -0.1222(4) 0.050(4) Uiso 1 1 d . . . O6 O 0.4244(6) 0.1391(5) -0.1292(4) 0.055(4) Uiso 1 1 d . . . O7 O 0.3496(6) 0.1865(5) -0.1799(5) 0.056(4) Uiso 1 1 d . . . Cl2 Cl 0.3520(2) -0.2575(2) 0.4053(2) 0.0538(18) Uani 1 1 d . . . O8 O 0.3886(6) -0.3043(5) 0.4051(4) 0.061(4) Uiso 1 1 d . . . O9 O 0.2914(7) -0.2710(6) 0.4121(5) 0.086(5) Uiso 1 1 d . . . O10 O 0.3501(6) -0.2304(5) 0.3645(5) 0.063(4) Uiso 1 1 d . . . O11 O 0.3826(7) -0.2198(6) 0.4417(5) 0.083(5) Uiso 1 1 d . . . Cl3 Cl 0.7869(3) 0.1769(2) 0.2653(2) 0.068(2) Uani 1 1 d . . . O12 O 0.7288(11) 0.1916(8) 0.2566(7) 0.158(9) Uiso 1 1 d . . . O13 O 0.8294(7) 0.2207(6) 0.2759(5) 0.076(5) Uiso 1 1 d . . . O14 O 0.8071(10) 0.1371(9) 0.2419(7) 0.157(9) Uiso 1 1 d . . . O15 O 0.7966(12) 0.1395(11) 0.3019(9) 0.218(12) Uiso 1 1 d . . . Cl4 Cl 0.1844(3) 0.3424(3) 0.1126(2) 0.0606(18) Uani 1 1 d . . . O16 O 0.1312(9) 0.3087(7) 0.1094(6) 0.114(7) Uiso 1 1 d . . . O17 O 0.1717(7) 0.3964(6) 0.1201(5) 0.072(5) Uiso 1 1 d . . . O18 O 0.2309(8) 0.3202(7) 0.1468(6) 0.114(7) Uiso 1 1 d . . . O19 O 0.2097(10) 0.3356(8) 0.0753(8) 0.164(9) Uiso 1 1 d . . . Cl5 Cl 0.6105(4) -0.0274(3) 0.4499(3) 0.084(2) Uani 1 1 d . . . O20 O 0.6505(12) -0.0164(9) 0.4937(9) 0.187(10) Uiso 1 1 d . . . O21 O 0.5708(16) -0.0719(14) 0.4558(11) 0.292(16) Uiso 1 1 d . . . O22 O 0.5793(18) 0.0102(16) 0.4324(13) 0.34(2) Uiso 1 1 d . . . O23 O 0.6548(19) -0.0541(15) 0.4335(13) 0.35(2) Uiso 1 1 d . . . Cl6 Cl -0.0479(3) -0.1605(3) 0.0674(2) 0.073(2) Uani 1 1 d . . . O24 O -0.0576(8) -0.1396(7) 0.0259(6) 0.109(6) Uiso 1 1 d . . . O25 O 0.0115(10) -0.1447(8) 0.0935(7) 0.144(8) Uiso 1 1 d . . . O26 O -0.0457(7) -0.2176(7) 0.0651(5) 0.091(6) Uiso 1 1 d . . . O27 O -0.0992(10) -0.1503(8) 0.0894(7) 0.142(8) Uiso 1 1 d . . . O28 O -0.0957(7) -0.1096(5) 0.2395(5) 0.062(4) Uiso 1 1 d . . . C142 C -0.0507(8) -0.0916(7) 0.2147(6) 0.051(6) Uiso 1 1 d . . . H14F H -0.0104 -0.0815 0.2339 0.076 Uiso 1 1 calc R . . H14G H -0.0684 -0.0603 0.1974 0.076 Uiso 1 1 calc R . . H14H H -0.0426 -0.1207 0.1956 0.076 Uiso 1 1 calc R . . C143 C -0.1608(10) -0.1192(8) 0.2157(7) 0.046(6) Uiso 1 1 d . . . C144 C -0.1601(9) -0.1750(7) 0.1927(6) 0.067(7) Uiso 1 1 d . . . H14I H -0.1506 -0.2036 0.2142 0.101 Uiso 1 1 calc R . . H14J H -0.1271 -0.1746 0.1752 0.101 Uiso 1 1 calc R . . H14K H -0.2022 -0.1815 0.1742 0.101 Uiso 1 1 calc R . . C145 C -0.1974(9) -0.1273(8) 0.2494(7) 0.068(7) Uiso 1 1 d . . . H14L H -0.1896 -0.0971 0.2697 0.102 Uiso 1 1 calc R . . H14M H -0.1838 -0.1610 0.2646 0.102 Uiso 1 1 calc R . . H14N H -0.2433 -0.1293 0.2365 0.102 Uiso 1 1 calc R . . C146 C -0.1861(9) -0.0721(8) 0.1887(7) 0.075(8) Uiso 1 1 d . . . H14O H -0.1822 -0.0396 0.2066 0.113 Uiso 1 1 calc R . . H14P H -0.2315 -0.0782 0.1757 0.113 Uiso 1 1 calc R . . H14Q H -0.1615 -0.0675 0.1660 0.113 Uiso 1 1 calc R . . N31 N 0.3678(7) -0.0214(6) -0.0493(5) 0.050(5) Uiso 1 1 d . . . C147 C 0.4628(7) 0.0364(7) -0.0581(5) 0.039(5) Uiso 1 1 d . . . H14R H 0.4870 0.0166 -0.0763 0.059 Uiso 1 1 calc R . . H14S H 0.4909 0.0440 -0.0303 0.059 Uiso 1 1 calc R . . H14T H 0.4473 0.0705 -0.0721 0.059 Uiso 1 1 calc R . . C148 C 0.4096(8) 0.0049(6) -0.0518(6) 0.025(5) Uiso 1 1 d . . . N32 N -0.1640(11) 0.0547(9) 0.1477(8) 0.124(10) Uiso 1 1 d . . . C149 C -0.2686(12) 0.1008(9) 0.1254(8) 0.109(10) Uiso 1 1 d . . . H14U H -0.2821 0.1031 0.0941 0.163 Uiso 1 1 calc R . . H14V H -0.2636 0.1372 0.1376 0.163 Uiso 1 1 calc R . . H14Z H -0.3013 0.0812 0.1372 0.163 Uiso 1 1 calc R . . C150 C -0.2118(18) 0.0741(12) 0.1356(10) 0.130(12) Uiso 1 1 d . . . N33 N 0.6119(12) 0.1450(10) 0.4478(9) 0.149(11) Uiso 1 1 d . . . C151 C 0.5631(13) 0.0957(11) 0.5083(9) 0.151(13) Uiso 1 1 d . . . H15B H 0.5724 0.1090 0.5380 0.227 Uiso 1 1 calc R . . H15C H 0.5827 0.0601 0.5072 0.227 Uiso 1 1 calc R . . H15D H 0.5165 0.0929 0.4982 0.227 Uiso 1 1 calc R . . C152 C 0.5909(13) 0.1351(11) 0.4796(10) 0.112(11) Uiso 1 1 d . . . N34 N 0.6740(14) 0.1886(12) 0.3613(10) 0.182(14) Uiso 1 1 d . . . C153 C 0.7445(14) 0.1022(12) 0.3849(10) 0.170(14) Uiso 1 1 d . . . H15F H 0.7835 0.1054 0.4073 0.255 Uiso 1 1 calc R . . H15G H 0.7560 0.0912 0.3579 0.255 Uiso 1 1 calc R . . H15H H 0.7160 0.0751 0.3935 0.255 Uiso 1 1 calc R . . C154 C 0.7099(18) 0.1569(16) 0.3788(12) 0.161(15) Uiso 1 1 d . . . N35 N 0.1486(16) -0.1621(13) 0.5127(12) 0.202(17) Uiso 1 1 d . . . C155 C 0.2388(14) -0.2221(11) 0.5083(10) 0.153(13) Uiso 1 1 d . . . H15J H 0.2654 -0.2093 0.4885 0.229 Uiso 1 1 calc R . . H15K H 0.2233 -0.2586 0.5000 0.229 Uiso 1 1 calc R . . H15L H 0.2645 -0.2227 0.5376 0.229 Uiso 1 1 calc R . . C156 C 0.1805(18) -0.1836(14) 0.5064(11) 0.132(14) Uiso 1 1 d . . . N36 N -0.0090(7) 0.2160(6) 0.0890(6) 0.056(5) Uiso 1 1 d . . . C157 C 0.0156(9) 0.2717(7) 0.0258(6) 0.061(7) Uiso 1 1 d . . . H15E H 0.0175 0.2476 0.0016 0.091 Uiso 1 1 calc R . . H15I H 0.0566 0.2908 0.0342 0.091 Uiso 1 1 calc R . . H15M H -0.0191 0.2979 0.0172 0.091 Uiso 1 1 calc R . . C158 C 0.0035(9) 0.2401(8) 0.0619(8) 0.052(6) Uiso 1 1 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 Pr1 0.0088(5) 0.0089(5) 0.0154(7) 0.0003(5) -0.0028(4) 0.0001(4) Pr2 0.0137(5) 0.0168(6) 0.0246(8) -0.0015(5) 0.0012(5) -0.0017(5) Cl1 0.028(3) 0.025(3) 0.034(4) 0.004(2) 0.002(3) -0.003(2) Cl2 0.032(3) 0.042(4) 0.092(6) 0.030(4) 0.025(3) 0.007(3) Cl3 0.030(4) 0.027(3) 0.140(7) -0.019(4) -0.001(4) -0.016(3) Cl4 0.040(4) 0.072(5) 0.068(5) 0.014(4) 0.006(4) 0.000(3) Cl5 0.081(5) 0.064(5) 0.091(6) -0.006(4) -0.017(4) 0.003(4) Cl6 0.079(5) 0.074(5) 0.055(6) 0.026(4) -0.011(4) -0.016(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pr1 N3 2.576(12) . ? Pr1 N13 2.621(13) . ? Pr1 N21 2.633(11) . ? Pr1 N14 2.646(13) . ? Pr1 N11 2.646(12) . ? Pr1 N4 2.655(11) . ? Pr1 N23 2.660(11) . ? Pr1 N1 2.683(12) . ? Pr1 N24 2.692(12) . ? Pr2 O3 2.415(11) . ? Pr2 O2 2.421(10) . ? Pr2 O1 2.446(10) . ? Pr2 N8 2.584(13) . ? Pr2 N26 2.603(12) . ? Pr2 N16 2.635(13) . ? Pr2 N18 2.645(12) . ? Pr2 N28 2.675(12) . ? Pr2 N6 2.723(11) . ? O1 C33 1.269(17) . ? O2 C80 1.266(17) . ? O3 C127 1.255(18) . ? N1 C7 1.319(18) . ? N1 C1 1.381(16) . ? N2 C7 1.316(19) . ? N2 C6 1.343(17) . ? N2 C38 1.510(19) . ? N3 C8 1.341(18) . ? N3 C12 1.376(16) . ? N4 C13 1.350(18) . ? N4 C19 1.376(17) . ? N5 C13 1.337(16) . ? N5 C14 1.360(19) . ? N5 C44 1.439(17) . ? N6 C27 1.319(18) . ? N6 C25 1.393(16) . ? N7 C27 1.356(19) . ? N7 C24 1.390(17) . ? N7 C46 1.473(18) . ? N8 C32 1.350(17) . ? N8 C28 1.379(18) . ? N9 C33 1.338(18) . ? N9 C34 1.461(18) . ? N9 C36 1.469(17) . ? N10 C10 1.43(3) . ? N10 C42 1.56(2) . ? N10 C40 1.58(3) . ? N11 C54 1.284(18) . ? N11 C48 1.413(18) . ? N12 C54 1.376(17) . ? N12 C53 1.378(19) . ? N12 C85 1.466(18) . ? N13 C59 1.333(18) . ? N13 C55 1.409(18) . ? N14 C60 1.325(17) . ? N14 C66 1.387(16) . ? N15 C60 1.363(17) . ? N15 C61 1.416(17) . ? N15 C91 1.477(18) . ? N16 C74 1.318(19) . ? N16 C72 1.407(16) . ? N17 C74 1.342(19) . ? N17 C71 1.380(17) . ? N17 C93 1.54(2) . ? N18 C79 1.305(17) . ? N18 C75 1.399(18) . ? N19 C80 1.327(18) . ? N19 C81 1.429(19) . ? N19 C83 1.44(2) . ? N20 C57 1.322(19) . ? N20 C87 1.466(17) . ? N20 C89 1.475(19) . ? N21 C101 1.348(16) . ? N21 C95 1.389(17) . ? N22 C101 1.354(17) . ? N22 C100 1.380(18) . ? N22 C132 1.471(17) . ? N23 C106 1.350(18) . ? N23 C102 1.366(16) . ? N24 C107 1.356(17) . ? N24 C113 1.372(16) . ? N25 C107 1.366(18) . ? N25 C108 1.381(17) . ? N25 C138 1.58(2) . ? N26 C121 1.325(18) . ? N26 C119 1.388(17) . ? N27 C118 1.336(19) . ? N27 C121 1.362(19) . ? N27 C140 1.475(17) . ? N28 C126 1.355(17) . ? N28 C122 1.359(16) . ? N29 C127 1.331(19) . ? N29 C130 1.45(2) . ? N29 C128 1.51(2) . ? N30 C104 1.372(18) . ? N30 C136 1.43(2) . ? N30 C134 1.54(2) . ? C1 C2 1.379(19) . ? C1 C6 1.40(2) . ? C2 C3 1.41(2) . ? C2 H2A 0.9500 . ? C3 C4 1.36(2) . ? C3 H3A 0.9500 . ? C4 C5 1.386(19) . ? C4 H4A 0.9500 . ? C5 C6 1.453(19) . ? C5 H5A 0.9500 . ? C7 C8 1.49(2) . ? C8 C9 1.37(2) . ? C9 C10 1.41(2) . ? C9 H9A 0.9500 . ? C10 C11 1.34(2) . ? C11 C12 1.36(2) . ? C11 H11A 0.9500 . ? C12 C13 1.42(2) . ? C14 C15 1.37(2) . ? C14 C19 1.400(18) . ? C15 C16 1.37(2) . ? C15 H15A 0.9500 . ? C16 C17 1.387(19) . ? C16 H16A 0.9500 . ? C17 C18 1.390(19) . ? C17 C20 1.51(2) . ? C18 C19 1.38(2) . ? C18 H18A 0.9500 . ? C20 C21 1.472(17) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C26 1.393(17) . ? C21 C22 1.401(19) . ? C22 C23 1.353(18) . ? C22 H22A 0.9500 . ? C23 C24 1.400(19) . ? C23 H23A 0.9500 . ? C24 C25 1.37(2) . ? C25 C26 1.399(17) . ? C26 H26A 0.9500 . ? C27 C28 1.461(19) . ? C28 C29 1.42(2) . ? C29 C30 1.415(18) . ? C29 H29A 0.9500 . ? C30 C31 1.339(19) . ? C30 H30A 0.9500 . ? C31 C32 1.370(19) . ? C31 H31A 0.9500 . ? C32 C33 1.52(2) . ? C34 C35 1.49(2) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.50(2) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.444(19) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.46(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.50(3) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.515(17) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.518(19) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C49 1.39(2) . ? C48 C53 1.398(19) . ? C49 C50 1.38(2) . ? C49 H49A 0.9500 . ? C50 C51 1.38(2) . ? C50 H50A 0.9500 . ? C51 C52 1.43(2) . ? C51 H51A 0.9500 . ? C52 C53 1.36(2) . ? C52 H52A 0.9500 . ? C54 C55 1.45(2) . ? C55 C56 1.35(2) . ? C56 C57 1.42(2) . ? C56 H56A 0.9500 . ? C57 C58 1.43(2) . ? C58 C59 1.37(2) . ? C58 H58A 0.9500 . ? C59 C60 1.490(19) . ? C61 C66 1.35(2) . ? C61 C62 1.415(19) . ? C62 C63 1.373(18) . ? C62 H62A 0.9500 . ? C63 C64 1.44(2) . ? C63 H63A 0.9500 . ? C64 C65 1.362(18) . ? C64 C67 1.508(18) . ? C65 C66 1.388(18) . ? C65 H65A 0.9500 . ? C67 C68 1.556(19) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C73 1.372(19) . ? C68 C69 1.37(2) . ? C69 C70 1.42(2) . ? C69 H69A 0.9500 . ? C70 C71 1.43(2) . ? C70 H70A 0.9500 . ? C71 C72 1.40(2) . ? C72 C73 1.414(18) . ? C73 H73A 0.9500 . ? C74 C75 1.424(19) . ? C75 C76 1.391(19) . ? C76 C77 1.377(19) . ? C76 H76A 0.9500 . ? C77 C78 1.40(2) . ? C77 H77A 0.9500 . ? C78 C79 1.408(19) . ? C78 H78A 0.9500 . ? C79 C80 1.52(2) . ? C81 C82 1.478(19) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 C84 1.49(2) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 C86 1.523(18) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C88 1.500(18) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 C90 1.513(19) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 C92 1.530(19) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 C94 1.47(2) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 C100 1.35(2) . ? C95 C96 1.431(19) . ? C96 C97 1.35(2) . ? C96 H96A 0.9500 . ? C97 C98 1.34(2) . ? C97 H97A 0.9500 . ? C98 C99 1.40(2) . ? C98 H98A 0.9500 . ? C99 C100 1.37(2) . ? C99 H99A 0.9500 . ? C101 C102 1.512(18) . ? C102 C103 1.380(18) . ? C103 C104 1.36(2) . ? C103 H10A 0.9500 . ? C104 C105 1.363(19) . ? C105 C106 1.381(19) . ? C105 H10B 0.9500 . ? C106 C107 1.451(19) . ? C108 C109 1.34(2) . ? C108 C113 1.41(2) . ? C109 C110 1.40(2) . ? C109 H10C 0.9500 . ? C110 C111 1.37(2) . ? C110 H11B 0.9500 . ? C111 C112 1.404(18) . ? C111 C114 1.474(19) . ? C112 C113 1.383(17) . ? C112 H11C 0.9500 . ? C114 C115 1.479(19) . ? C114 H11D 0.9900 . ? C114 H11E 0.9900 . ? C115 C120 1.411(18) . ? C115 C116 1.420(17) . ? C116 C117 1.39(2) . ? C116 H11F 0.9500 . ? C117 C118 1.41(2) . ? C117 H11G 0.9500 . ? C118 C119 1.390(18) . ? C119 C120 1.402(19) . ? C120 H12A 0.9500 . ? C121 C122 1.42(2) . ? C122 C123 1.39(2) . ? C123 C124 1.36(2) . ? C123 H12B 0.9500 . ? C124 C125 1.36(2) . ? C124 H12C 0.9500 . ? C125 C126 1.35(2) . ? C125 H12D 0.9500 . ? C126 C127 1.44(2) . ? C128 C129 1.42(2) . ? C128 H12E 0.9900 . ? C128 H12F 0.9900 . ? C129 H12G 0.9800 . ? C129 H12H 0.9800 . ? C129 H12I 0.9800 . ? C130 C131 1.51(2) . ? C130 H13A 0.9900 . ? C130 H13B 0.9900 . ? C131 H13C 0.9800 . ? C131 H13D 0.9800 . ? C131 H13E 0.9800 . ? C132 C133 1.45(2) . ? C132 H13F 0.9900 . ? C132 H13G 0.9900 . ? C133 H13H 0.9800 . ? C133 H13I 0.9800 . ? C133 H13J 0.9800 . ? C134 C135 1.41(2) . ? C134 H13K 0.9900 . ? C134 H13L 0.9900 . ? C135 H13M 0.9800 . ? C135 H13N 0.9800 . ? C135 H13O 0.9800 . ? C136 C137 1.51(2) . ? C136 H13P 0.9900 . ? C136 H13Q 0.9900 . ? C137 H13R 0.9800 . ? C137 H13S 0.9800 . ? C137 H13T 0.9800 . ? C138 C139 1.42(3) . ? C138 H13U 0.9900 . ? C138 H13V 0.9900 . ? C139 H13W 0.9800 . ? C139 H13X 0.9800 . ? C139 H13Y 0.9800 . ? C140 C141 1.514(18) . ? C140 H14A 0.9900 . ? C140 H14B 0.9900 . ? C141 H14C 0.9800 . ? C141 H14D 0.9800 . ? C141 H14E 0.9800 . ? Cl1 O5 1.406(11) . ? Cl1 O4 1.424(11) . ? Cl1 O7 1.431(14) . ? Cl1 O6 1.435(12) . ? Cl2 O9 1.391(14) . ? Cl2 O8 1.397(13) . ? Cl2 O10 1.453(14) . ? Cl2 O11 1.528(15) . ? Cl3 O12 1.26(2) . ? Cl3 O14 1.36(2) . ? Cl3 O13 1.408(14) . ? Cl3 O15 1.47(3) . ? Cl4 O16 1.394(17) . ? Cl4 O17 1.397(14) . ? Cl4 O19 1.41(2) . ? Cl4 O18 1.424(18) . ? Cl5 O22 1.21(4) . ? Cl5 O23 1.34(4) . ? Cl5 O21 1.42(3) . ? Cl5 O20 1.50(3) . ? Cl6 O24 1.393(18) . ? Cl6 O26 1.418(15) . ? Cl6 O25 1.42(2) . ? Cl6 O27 1.432(18) . ? O28 C142 1.427(17) . ? O28 C143 1.46(2) . ? C142 H14F 0.9800 . ? C142 H14G 0.9800 . ? C142 H14H 0.9800 . ? C143 C145 1.46(2) . ? C143 C146 1.48(2) . ? C143 C144 1.57(2) . ? C144 H14I 0.9800 . ? C144 H14J 0.9800 . ? C144 H14K 0.9800 . ? C145 H14L 0.9800 . ? C145 H14M 0.9800 . ? C145 H14N 0.9800 . ? C146 H14O 0.9800 . ? C146 H14P 0.9800 . ? C146 H14Q 0.9800 . ? N31 C148 1.118(17) . ? C147 C148 1.423(18) . ? C147 H14R 0.9800 . ? C147 H14S 0.9800 . ? C147 H14T 0.9800 . ? N32 C150 1.12(4) . ? C149 C150 1.36(3) . ? C149 H14U 0.9800 . ? C149 H14V 0.9800 . ? C149 H14Z 0.9800 . ? N33 C152 1.21(3) . ? C151 C152 1.53(3) . ? C151 H15B 0.9800 . ? C151 H15C 0.9800 . ? C151 H15D 0.9800 . ? N34 C154 1.16(4) . ? C153 C154 1.54(4) . ? C153 H15F 0.9800 . ? C153 H15G 0.9800 . ? C153 H15H 0.9800 . ? N35 C156 0.92(4) . ? C155 C156 1.56(3) . ? C155 H15J 0.9800 . ? C155 H15K 0.9800 . ? C155 H15L 0.9800 . ? N36 C158 1.13(2) . ? C157 C158 1.45(2) . ? C157 H15E 0.9800 . ? C157 H15I 0.9800 . ? C157 H15M 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Pr1 N13 125.1(4) . . ? N3 Pr1 N21 138.0(4) . . ? N13 Pr1 N21 74.2(4) . . ? N3 Pr1 N14 142.4(3) . . ? N13 Pr1 N14 60.6(4) . . ? N21 Pr1 N14 79.0(4) . . ? N3 Pr1 N11 74.4(4) . . ? N13 Pr1 N11 63.3(4) . . ? N21 Pr1 N11 86.7(4) . . ? N14 Pr1 N11 123.9(4) . . ? N3 Pr1 N4 63.1(4) . . ? N13 Pr1 N4 73.4(4) . . ? N21 Pr1 N4 147.4(4) . . ? N14 Pr1 N4 88.2(4) . . ? N11 Pr1 N4 75.7(3) . . ? N3 Pr1 N23 111.6(4) . . ? N13 Pr1 N23 123.3(4) . . ? N21 Pr1 N23 65.1(4) . . ? N14 Pr1 N23 73.9(4) . . ? N11 Pr1 N23 144.3(4) . . ? N4 Pr1 N23 139.4(4) . . ? N3 Pr1 N1 61.1(4) . . ? N13 Pr1 N1 138.6(3) . . ? N21 Pr1 N1 80.1(4) . . ? N14 Pr1 N1 143.9(3) . . ? N11 Pr1 N1 83.7(4) . . ? N4 Pr1 N1 123.8(4) . . ? N23 Pr1 N1 70.7(4) . . ? N3 Pr1 N24 69.0(4) . . ? N13 Pr1 N24 135.9(4) . . ? N21 Pr1 N24 126.3(4) . . ? N14 Pr1 N24 83.6(4) . . ? N11 Pr1 N24 142.6(4) . . ? N4 Pr1 N24 81.1(4) . . ? N23 Pr1 N24 61.3(4) . . ? N1 Pr1 N24 85.5(4) . . ? O3 Pr2 O2 81.9(4) . . ? O3 Pr2 O1 83.0(3) . . ? O2 Pr2 O1 78.1(3) . . ? O3 Pr2 N8 67.2(4) . . ? O2 Pr2 N8 130.8(4) . . ? O1 Pr2 N8 61.5(4) . . ? O3 Pr2 N26 120.0(3) . . ? O2 Pr2 N26 84.5(3) . . ? O1 Pr2 N26 149.0(4) . . ? N8 Pr2 N26 143.8(4) . . ? O3 Pr2 N16 141.3(4) . . ? O2 Pr2 N16 123.6(4) . . ? O1 Pr2 N16 75.8(4) . . ? N8 Pr2 N16 74.3(4) . . ? N26 Pr2 N16 93.2(4) . . ? O3 Pr2 N18 139.7(3) . . ? O2 Pr2 N18 63.6(4) . . ? O1 Pr2 N18 70.7(4) . . ? N8 Pr2 N18 120.4(4) . . ? N26 Pr2 N18 78.6(3) . . ? N16 Pr2 N18 60.8(4) . . ? O3 Pr2 N28 61.2(4) . . ? O2 Pr2 N28 65.4(3) . . ? O1 Pr2 N28 130.9(4) . . ? N8 Pr2 N28 122.0(4) . . ? N26 Pr2 N28 60.1(4) . . ? N16 Pr2 N28 152.2(4) . . ? N18 Pr2 N28 115.6(4) . . ? O3 Pr2 N6 76.5(3) . . ? O2 Pr2 N6 145.0(4) . . ? O1 Pr2 N6 125.1(4) . . ? N8 Pr2 N6 63.6(4) . . ? N26 Pr2 N6 83.0(3) . . ? N16 Pr2 N6 89.7(4) . . ? N18 Pr2 N6 143.7(4) . . ? N28 Pr2 N6 80.1(3) . . ? C33 O1 Pr2 122.4(10) . . ? C80 O2 Pr2 122.1(10) . . ? C127 O3 Pr2 122.8(11) . . ? C7 N1 C1 103.5(14) . . ? C7 N1 Pr1 112.2(10) . . ? C1 N1 Pr1 131.9(10) . . ? C7 N2 C6 106.8(15) . . ? C7 N2 C38 131.7(15) . . ? C6 N2 C38 121.5(14) . . ? C8 N3 C12 118.9(14) . . ? C8 N3 Pr1 120.5(10) . . ? C12 N3 Pr1 120.0(11) . . ? C13 N4 C19 104.0(12) . . ? C13 N4 Pr1 112.3(10) . . ? C19 N4 Pr1 131.9(10) . . ? C13 N5 C14 107.5(13) . . ? C13 N5 C44 128.5(15) . . ? C14 N5 C44 122.5(13) . . ? C27 N6 C25 106.4(13) . . ? C27 N6 Pr2 104.9(10) . . ? C25 N6 Pr2 124.3(9) . . ? C27 N7 C24 106.0(14) . . ? C27 N7 C46 129.1(14) . . ? C24 N7 C46 124.0(14) . . ? C32 N8 C28 117.8(14) . . ? C32 N8 Pr2 122.4(10) . . ? C28 N8 Pr2 118.4(10) . . ? C33 N9 C34 127.9(14) . . ? C33 N9 C36 117.4(14) . . ? C34 N9 C36 114.5(13) . . ? C10 N10 C42 116(2) . . ? C10 N10 C40 122(2) . . ? C42 N10 C40 119(2) . . ? C54 N11 C48 105.3(13) . . ? C54 N11 Pr1 114.2(11) . . ? C48 N11 Pr1 131.0(10) . . ? C54 N12 C53 106.1(14) . . ? C54 N12 C85 127.9(15) . . ? C53 N12 C85 125.1(14) . . ? C59 N13 C55 115.4(14) . . ? C59 N13 Pr1 125.9(11) . . ? C55 N13 Pr1 118.1(11) . . ? C60 N14 C66 106.2(13) . . ? C60 N14 Pr1 117.8(10) . . ? C66 N14 Pr1 135.5(10) . . ? C60 N15 C61 106.7(13) . . ? C60 N15 C91 132.9(13) . . ? C61 N15 C91 120.2(13) . . ? C74 N16 C72 105.1(14) . . ? C74 N16 Pr2 120.2(11) . . ? C72 N16 Pr2 134.6(10) . . ? C74 N17 C71 109.9(15) . . ? C74 N17 C93 130.6(15) . . ? C71 N17 C93 118.6(15) . . ? C79 N18 C75 118.6(14) . . ? C79 N18 Pr2 115.4(11) . . ? C75 N18 Pr2 122.4(10) . . ? C80 N19 C81 127.1(16) . . ? C80 N19 C83 115.9(16) . . ? C81 N19 C83 116.9(14) . . ? C57 N20 C87 122.7(15) . . ? C57 N20 C89 122.5(15) . . ? C87 N20 C89 114.8(14) . . ? C101 N21 C95 100.8(12) . . ? C101 N21 Pr1 113.2(9) . . ? C95 N21 Pr1 134.1(9) . . ? C101 N22 C100 105.0(13) . . ? C101 N22 C132 129.1(13) . . ? C100 N22 C132 124.7(15) . . ? C106 N23 C102 118.6(13) . . ? C106 N23 Pr1 118.5(10) . . ? C102 N23 Pr1 116.5(9) . . ? C107 N24 C113 106.8(13) . . ? C107 N24 Pr1 113.2(9) . . ? C113 N24 Pr1 134.5(9) . . ? C107 N25 C108 108.0(14) . . ? C107 N25 C138 128.7(14) . . ? C108 N25 C138 122.3(14) . . ? C121 N26 C119 104.5(13) . . ? C121 N26 Pr2 123.1(11) . . ? C119 N26 Pr2 132.3(9) . . ? C118 N27 C121 107.6(14) . . ? C118 N27 C140 121.0(14) . . ? C121 N27 C140 131.4(15) . . ? C126 N28 C122 120.6(14) . . ? C126 N28 Pr2 116.7(10) . . ? C122 N28 Pr2 122.2(10) . . ? C127 N29 C130 117.9(17) . . ? C127 N29 C128 127.5(16) . . ? C130 N29 C128 114.5(16) . . ? C104 N30 C136 124.5(15) . . ? C104 N30 C134 121.7(15) . . ? C136 N30 C134 113.6(15) . . ? C2 C1 N1 134.1(16) . . ? C2 C1 C6 117.2(16) . . ? N1 C1 C6 108.6(14) . . ? C1 C2 C3 120.3(17) . . ? C1 C2 H2A 119.9 . . ? C3 C2 H2A 119.9 . . ? C4 C3 C2 122.1(18) . . ? C4 C3 H3A 118.9 . . ? C2 C3 H3A 118.9 . . ? C3 C4 C5 121.2(18) . . ? C3 C4 H4A 119.4 . . ? C5 C4 H4A 119.4 . . ? C4 C5 C6 116.0(16) . . ? C4 C5 H5A 122.0 . . ? C6 C5 H5A 122.0 . . ? N2 C6 C1 106.4(15) . . ? N2 C6 C5 130.4(16) . . ? C1 C6 C5 123.1(15) . . ? N2 C7 N1 114.7(15) . . ? N2 C7 C8 128.0(17) . . ? N1 C7 C8 116.3(16) . . ? N3 C8 C9 121.0(15) . . ? N3 C8 C7 114.8(16) . . ? C9 C8 C7 124.0(17) . . ? C8 C9 C10 120(2) . . ? C8 C9 H9A 120.2 . . ? C10 C9 H9A 120.2 . . ? C11 C10 C9 118(2) . . ? C11 C10 N10 124(2) . . ? C9 C10 N10 118(2) . . ? C10 C11 C12 121.2(19) . . ? C10 C11 H11A 119.4 . . ? C12 C11 H11A 119.4 . . ? C11 C12 N3 121.0(16) . . ? C11 C12 C13 124.1(16) . . ? N3 C12 C13 114.9(15) . . ? N5 C13 N4 112.6(15) . . ? N5 C13 C12 128.4(16) . . ? N4 C13 C12 118.9(14) . . ? N5 C14 C15 134.6(16) . . ? N5 C14 C19 105.8(14) . . ? C15 C14 C19 119.3(17) . . ? C14 C15 C16 117.5(16) . . ? C14 C15 H15A 121.2 . . ? C16 C15 H15A 121.2 . . ? C15 C16 C17 123.4(16) . . ? C15 C16 H16A 118.3 . . ? C17 C16 H16A 118.3 . . ? C16 C17 C18 119.8(16) . . ? C16 C17 C20 120.8(15) . . ? C18 C17 C20 119.5(14) . . ? C19 C18 C17 116.4(15) . . ? C19 C18 H18A 121.8 . . ? C17 C18 H18A 121.8 . . ? N4 C19 C18 126.6(14) . . ? N4 C19 C14 109.5(15) . . ? C18 C19 C14 123.4(16) . . ? C21 C20 C17 121.7(13) . . ? C21 C20 H20A 106.9 . . ? C17 C20 H20A 106.9 . . ? C21 C20 H20B 106.9 . . ? C17 C20 H20B 106.9 . . ? H20A C20 H20B 106.7 . . ? C26 C21 C22 117.3(14) . . ? C26 C21 C20 123.2(14) . . ? C22 C21 C20 119.5(14) . . ? C23 C22 C21 124.1(16) . . ? C23 C22 H22A 117.9 . . ? C21 C22 H22A 117.9 . . ? C22 C23 C24 117.6(17) . . ? C22 C23 H23A 121.2 . . ? C24 C23 H23A 121.2 . . ? C25 C24 N7 107.4(14) . . ? C25 C24 C23 120.0(16) . . ? N7 C24 C23 132.1(17) . . ? C24 C25 N6 108.3(14) . . ? C24 C25 C26 121.6(14) . . ? N6 C25 C26 130.1(14) . . ? C21 C26 C25 119.0(14) . . ? C21 C26 H26A 120.5 . . ? C25 C26 H26A 120.5 . . ? N6 C27 N7 112.0(14) . . ? N6 C27 C28 123.1(16) . . ? N7 C27 C28 124.9(16) . . ? N8 C28 C29 120.7(15) . . ? N8 C28 C27 113.0(14) . . ? C29 C28 C27 126.3(16) . . ? C30 C29 C28 117.7(15) . . ? C30 C29 H29A 121.2 . . ? C28 C29 H29A 121.2 . . ? C31 C30 C29 120.3(16) . . ? C31 C30 H30A 119.9 . . ? C29 C30 H30A 119.9 . . ? C30 C31 C32 119.7(16) . . ? C30 C31 H31A 120.1 . . ? C32 C31 H31A 120.1 . . ? N8 C32 C31 123.6(16) . . ? N8 C32 C33 108.3(14) . . ? C31 C32 C33 127.7(16) . . ? O1 C33 N9 121.2(16) . . ? O1 C33 C32 116.6(15) . . ? N9 C33 C32 122.2(15) . . ? N9 C34 C35 113.1(14) . . ? N9 C34 H34A 109.0 . . ? C35 C34 H34A 109.0 . . ? N9 C34 H34B 109.0 . . ? C35 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N9 C36 C37 108.6(15) . . ? N9 C36 H36A 110.0 . . ? C37 C36 H36A 110.0 . . ? N9 C36 H36B 110.0 . . ? C37 C36 H36B 110.0 . . ? H36A C36 H36B 108.3 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 N2 116.3(13) . . ? C39 C38 H38A 108.2 . . ? N2 C38 H38A 108.2 . . ? C39 C38 H38B 108.2 . . ? N2 C38 H38B 108.2 . . ? H38A C38 H38B 107.4 . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 N10 95.1(19) . . ? C41 C40 H40A 112.7 . . ? N10 C40 H40A 112.7 . . ? C41 C40 H40B 112.7 . . ? N10 C40 H40B 112.7 . . ? H40A C40 H40B 110.2 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C43 C42 N10 112.9(19) . . ? C43 C42 H42A 109.0 . . ? N10 C42 H42A 109.0 . . ? C43 C42 H42B 109.0 . . ? N10 C42 H42B 109.0 . . ? H42A C42 H42B 107.8 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N5 C44 C45 114.3(12) . . ? N5 C44 H44A 108.7 . . ? C45 C44 H44A 108.7 . . ? N5 C44 H44B 108.7 . . ? C45 C44 H44B 108.7 . . ? H44A C44 H44B 107.6 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? N7 C46 C47 113.4(14) . . ? N7 C46 H46A 108.9 . . ? C47 C46 H46A 108.9 . . ? N7 C46 H46B 108.9 . . ? C47 C46 H46B 108.9 . . ? H46A C46 H46B 107.7 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C49 C48 C53 119.1(16) . . ? C49 C48 N11 132.2(15) . . ? C53 C48 N11 108.6(15) . . ? C50 C49 C48 119.0(16) . . ? C50 C49 H49A 120.5 . . ? C48 C49 H49A 120.5 . . ? C49 C50 C51 119.9(18) . . ? C49 C50 H50A 120.1 . . ? C51 C50 H50A 120.1 . . ? C50 C51 C52 123.3(18) . . ? C50 C51 H51A 118.3 . . ? C52 C51 H51A 118.3 . . ? C53 C52 C51 113.7(16) . . ? C53 C52 H52A 123.1 . . ? C51 C52 H52A 123.1 . . ? C52 C53 N12 129.1(16) . . ? C52 C53 C48 125.0(17) . . ? N12 C53 C48 106.0(14) . . ? N11 C54 N12 113.8(15) . . ? N11 C54 C55 121.1(15) . . ? N12 C54 C55 124.8(15) . . ? C56 C55 N13 121.2(17) . . ? C56 C55 C54 124.8(16) . . ? N13 C55 C54 113.7(15) . . ? C55 C56 C57 123.5(16) . . ? C55 C56 H56A 118.3 . . ? C57 C56 H56A 118.3 . . ? N20 C57 C56 125.5(16) . . ? N20 C57 C58 120.7(17) . . ? C56 C57 C58 113.6(16) . . ? C59 C58 C57 120.0(17) . . ? C59 C58 H58A 120.0 . . ? C57 C58 H58A 120.0 . . ? N13 C59 C58 125.8(16) . . ? N13 C59 C60 109.3(14) . . ? C58 C59 C60 124.8(16) . . ? N14 C60 N15 111.0(13) . . ? N14 C60 C59 123.0(15) . . ? N15 C60 C59 125.6(14) . . ? C66 C61 N15 105.6(14) . . ? C66 C61 C62 125.2(15) . . ? N15 C61 C62 129.2(15) . . ? C63 C62 C61 115.0(16) . . ? C63 C62 H62A 122.5 . . ? C61 C62 H62A 122.5 . . ? C62 C63 C64 120.6(15) . . ? C62 C63 H63A 119.7 . . ? C64 C63 H63A 119.7 . . ? C65 C64 C63 121.2(15) . . ? C65 C64 C67 121.0(15) . . ? C63 C64 C67 117.8(14) . . ? C64 C65 C66 118.9(16) . . ? C64 C65 H65A 120.6 . . ? C66 C65 H65A 120.6 . . ? C61 C66 N14 110.5(14) . . ? C61 C66 C65 119.1(15) . . ? N14 C66 C65 130.4(16) . . ? C64 C67 C68 111.3(12) . . ? C64 C67 H67A 109.4 . . ? C68 C67 H67A 109.4 . . ? C64 C67 H67B 109.4 . . ? C68 C67 H67B 109.4 . . ? H67A C67 H67B 108.0 . . ? C73 C68 C69 124.7(17) . . ? C73 C68 C67 118.3(16) . . ? C69 C68 C67 116.9(16) . . ? C68 C69 C70 122.0(19) . . ? C68 C69 H69A 119.0 . . ? C70 C69 H69A 119.0 . . ? C69 C70 C71 113.8(18) . . ? C69 C70 H70A 123.1 . . ? C71 C70 H70A 123.1 . . ? N17 C71 C72 103.4(15) . . ? N17 C71 C70 133.6(17) . . ? C72 C71 C70 123.0(15) . . ? C71 C72 N16 109.8(13) . . ? C71 C72 C73 120.9(15) . . ? N16 C72 C73 129.2(15) . . ? C68 C73 C72 115.5(16) . . ? C68 C73 H73A 122.2 . . ? C72 C73 H73A 122.2 . . ? N16 C74 N17 111.7(15) . . ? N16 C74 C75 123.2(18) . . ? N17 C74 C75 124.9(17) . . ? C76 C75 N18 120.1(15) . . ? C76 C75 C74 127.9(17) . . ? N18 C75 C74 110.9(15) . . ? C77 C76 C75 118.5(18) . . ? C77 C76 H76A 120.7 . . ? C75 C76 H76A 120.7 . . ? C76 C77 C78 122.5(18) . . ? C76 C77 H77A 118.8 . . ? C78 C77 H77A 118.8 . . ? C77 C78 C79 114.3(16) . . ? C77 C78 H78A 122.8 . . ? C79 C78 H78A 122.8 . . ? N18 C79 C78 125.2(16) . . ? N18 C79 C80 114.8(15) . . ? C78 C79 C80 118.4(15) . . ? O2 C80 N19 122.9(16) . . ? O2 C80 C79 114.4(15) . . ? N19 C80 C79 122.3(16) . . ? N19 C81 C82 115.7(15) . . ? N19 C81 H81A 108.4 . . ? C82 C81 H81A 108.4 . . ? N19 C81 H81B 108.4 . . ? C82 C81 H81B 108.4 . . ? H81A C81 H81B 107.4 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? N19 C83 C84 113.3(15) . . ? N19 C83 H83A 108.9 . . ? C84 C83 H83A 108.9 . . ? N19 C83 H83B 108.9 . . ? C84 C83 H83B 108.9 . . ? H83A C83 H83B 107.7 . . ? C83 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? N12 C85 C86 113.5(13) . . ? N12 C85 H85A 108.9 . . ? C86 C85 H85A 108.9 . . ? N12 C85 H85B 108.9 . . ? C86 C85 H85B 108.9 . . ? H85A C85 H85B 107.7 . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? N20 C87 C88 113.5(13) . . ? N20 C87 H87A 108.9 . . ? C88 C87 H87A 108.9 . . ? N20 C87 H87B 108.9 . . ? C88 C87 H87B 108.9 . . ? H87A C87 H87B 107.7 . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? N20 C89 C90 111.1(14) . . ? N20 C89 H89A 109.4 . . ? C90 C89 H89A 109.4 . . ? N20 C89 H89B 109.4 . . ? C90 C89 H89B 109.4 . . ? H89A C89 H89B 108.0 . . ? C89 C90 H90A 109.5 . . ? C89 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C89 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? N15 C91 C92 109.7(14) . . ? N15 C91 H91A 109.7 . . ? C92 C91 H91A 109.7 . . ? N15 C91 H91B 109.7 . . ? C92 C91 H91B 109.7 . . ? H91A C91 H91B 108.2 . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C94 C93 N17 108.5(15) . . ? C94 C93 H93A 110.0 . . ? N17 C93 H93A 110.0 . . ? C94 C93 H93B 110.0 . . ? N17 C93 H93B 110.0 . . ? H93A C93 H93B 108.4 . . ? C93 C94 H94A 109.5 . . ? C93 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C93 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C100 C95 N21 113.0(15) . . ? C100 C95 C96 120.1(16) . . ? N21 C95 C96 126.8(15) . . ? C97 C96 C95 115.4(16) . . ? C97 C96 H96A 122.3 . . ? C95 C96 H96A 122.3 . . ? C98 C97 C96 124.8(19) . . ? C98 C97 H97A 117.6 . . ? C96 C97 H97A 117.6 . . ? C97 C98 C99 120(2) . . ? C97 C98 H98A 120.0 . . ? C99 C98 H98A 120.0 . . ? C100 C99 C98 116.8(19) . . ? C100 C99 H99A 121.6 . . ? C98 C99 H99A 121.6 . . ? C95 C100 C99 122.8(17) . . ? C95 C100 N22 106.2(16) . . ? C99 C100 N22 130.9(17) . . ? N21 C101 N22 114.8(13) . . ? N21 C101 C102 118.5(13) . . ? N22 C101 C102 126.1(13) . . ? N23 C102 C103 122.8(14) . . ? N23 C102 C101 113.8(13) . . ? C103 C102 C101 123.4(13) . . ? C104 C103 C102 116.2(15) . . ? C104 C103 H10A 121.9 . . ? C102 C103 H10A 121.9 . . ? C103 C104 C105 123.0(17) . . ? C103 C104 N30 119.3(15) . . ? C105 C104 N30 117.7(16) . . ? C104 C105 C106 118.4(17) . . ? C104 C105 H10B 120.8 . . ? C106 C105 H10B 120.8 . . ? N23 C106 C105 120.9(15) . . ? N23 C106 C107 114.2(14) . . ? C105 C106 C107 124.9(16) . . ? N24 C107 N25 110.3(13) . . ? N24 C107 C106 122.2(15) . . ? N25 C107 C106 127.2(15) . . ? C109 C108 N25 130.4(17) . . ? C109 C108 C113 123.6(16) . . ? N25 C108 C113 105.6(14) . . ? C108 C109 C110 115.5(19) . . ? C108 C109 H10C 122.3 . . ? C110 C109 H10C 122.3 . . ? C111 C110 C109 124.9(19) . . ? C111 C110 H11B 117.6 . . ? C109 C110 H11B 117.6 . . ? C110 C111 C112 117.3(17) . . ? C110 C111 C114 119.0(16) . . ? C112 C111 C114 123.6(16) . . ? C113 C112 C111 120.2(15) . . ? C113 C112 H11C 119.9 . . ? C111 C112 H11C 119.9 . . ? N24 C113 C112 132.5(15) . . ? N24 C113 C108 108.9(14) . . ? C112 C113 C108 118.6(14) . . ? C111 C114 C115 115.6(14) . . ? C111 C114 H11D 108.4 . . ? C115 C114 H11D 108.4 . . ? C111 C114 H11E 108.4 . . ? C115 C114 H11E 108.4 . . ? H11D C114 H11E 107.4 . . ? C120 C115 C116 117.5(15) . . ? C120 C115 C114 123.5(14) . . ? C116 C115 C114 118.9(15) . . ? C117 C116 C115 122.8(16) . . ? C117 C116 H11F 118.6 . . ? C115 C116 H11F 118.6 . . ? C116 C117 C118 118.0(15) . . ? C116 C117 H11G 121.0 . . ? C118 C117 H11G 121.0 . . ? N27 C118 C119 106.6(15) . . ? N27 C118 C117 132.7(15) . . ? C119 C118 C117 120.7(16) . . ? N26 C119 C118 109.0(14) . . ? N26 C119 C120 130.2(14) . . ? C118 C119 C120 120.6(15) . . ? C119 C120 C115 120.3(14) . . ? C119 C120 H12A 119.9 . . ? C115 C120 H12A 119.9 . . ? N26 C121 N27 111.9(16) . . ? N26 C121 C122 120.1(16) . . ? N27 C121 C122 127.8(16) . . ? N28 C122 C123 117.7(16) . . ? N28 C122 C121 114.1(14) . . ? C123 C122 C121 128.1(16) . . ? C124 C123 C122 122.5(19) . . ? C124 C123 H12B 118.7 . . ? C122 C123 H12B 118.7 . . ? C125 C124 C123 117(2) . . ? C125 C124 H12C 121.5 . . ? C123 C124 H12C 121.5 . . ? C126 C125 C124 122(2) . . ? C126 C125 H12D 119.1 . . ? C124 C125 H12D 119.1 . . ? C125 C126 N28 120.2(15) . . ? C125 C126 C127 127.7(18) . . ? N28 C126 C127 111.7(15) . . ? O3 C127 N29 118.9(17) . . ? O3 C127 C126 117.8(17) . . ? N29 C127 C126 123.2(17) . . ? C129 C128 N29 114.1(17) . . ? C129 C128 H12E 108.7 . . ? N29 C128 H12E 108.7 . . ? C129 C128 H12F 108.7 . . ? N29 C128 H12F 108.7 . . ? H12E C128 H12F 107.6 . . ? C128 C129 H12G 109.5 . . ? C128 C129 H12H 109.5 . . ? H12G C129 H12H 109.5 . . ? C128 C129 H12I 109.5 . . ? H12G C129 H12I 109.5 . . ? H12H C129 H12I 109.5 . . ? N29 C130 C131 112.2(18) . . ? N29 C130 H13A 109.2 . . ? C131 C130 H13A 109.2 . . ? N29 C130 H13B 109.2 . . ? C131 C130 H13B 109.2 . . ? H13A C130 H13B 107.9 . . ? C130 C131 H13C 109.5 . . ? C130 C131 H13D 109.5 . . ? H13C C131 H13D 109.5 . . ? C130 C131 H13E 109.5 . . ? H13C C131 H13E 109.5 . . ? H13D C131 H13E 109.5 . . ? C133 C132 N22 115.1(14) . . ? C133 C132 H13F 108.5 . . ? N22 C132 H13F 108.5 . . ? C133 C132 H13G 108.5 . . ? N22 C132 H13G 108.5 . . ? H13F C132 H13G 107.5 . . ? C132 C133 H13H 109.5 . . ? C132 C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? C132 C133 H13J 109.5 . . ? H13H C133 H13J 109.5 . . ? H13I C133 H13J 109.5 . . ? C135 C134 N30 110.8(17) . . ? C135 C134 H13K 109.5 . . ? N30 C134 H13K 109.5 . . ? C135 C134 H13L 109.5 . . ? N30 C134 H13L 109.5 . . ? H13K C134 H13L 108.1 . . ? C134 C135 H13M 109.5 . . ? C134 C135 H13N 109.5 . . ? H13M C135 H13N 109.5 . . ? C134 C135 H13O 109.5 . . ? H13M C135 H13O 109.5 . . ? H13N C135 H13O 109.5 . . ? N30 C136 C137 113.0(15) . . ? N30 C136 H13P 109.0 . . ? C137 C136 H13P 109.0 . . ? N30 C136 H13Q 109.0 . . ? C137 C136 H13Q 109.0 . . ? H13P C136 H13Q 107.8 . . ? C136 C137 H13R 109.5 . . ? C136 C137 H13S 109.5 . . ? H13R C137 H13S 109.5 . . ? C136 C137 H13T 109.5 . . ? H13R C137 H13T 109.5 . . ? H13S C137 H13T 109.5 . . ? C139 C138 N25 105.8(17) . . ? C139 C138 H13U 110.6 . . ? N25 C138 H13U 110.6 . . ? C139 C138 H13V 110.6 . . ? N25 C138 H13V 110.6 . . ? H13U C138 H13V 108.7 . . ? C138 C139 H13W 109.5 . . ? C138 C139 H13X 109.5 . . ? H13W C139 H13X 109.5 . . ? C138 C139 H13Y 109.5 . . ? H13W C139 H13Y 109.5 . . ? H13X C139 H13Y 109.5 . . ? N27 C140 C141 113.0(12) . . ? N27 C140 H14A 109.0 . . ? C141 C140 H14A 109.0 . . ? N27 C140 H14B 109.0 . . ? C141 C140 H14B 109.0 . . ? H14A C140 H14B 107.8 . . ? C140 C141 H14C 109.5 . . ? C140 C141 H14D 109.5 . . ? H14C C141 H14D 109.5 . . ? C140 C141 H14E 109.5 . . ? H14C C141 H14E 109.5 . . ? H14D C141 H14E 109.5 . . ? O5 Cl1 O4 108.9(8) . . ? O5 Cl1 O7 108.4(8) . . ? O4 Cl1 O7 107.0(7) . . ? O5 Cl1 O6 111.0(8) . . ? O4 Cl1 O6 112.1(8) . . ? O7 Cl1 O6 109.3(8) . . ? O9 Cl2 O8 109.6(9) . . ? O9 Cl2 O10 113.0(10) . . ? O8 Cl2 O10 107.1(8) . . ? O9 Cl2 O11 107.2(10) . . ? O8 Cl2 O11 111.1(9) . . ? O10 Cl2 O11 108.9(8) . . ? O12 Cl3 O14 119.7(15) . . ? O12 Cl3 O13 112.4(12) . . ? O14 Cl3 O13 115.7(11) . . ? O12 Cl3 O15 109.1(14) . . ? O14 Cl3 O15 88.0(13) . . ? O13 Cl3 O15 108.4(13) . . ? O16 Cl4 O17 113.9(10) . . ? O16 Cl4 O19 108.0(12) . . ? O17 Cl4 O19 112.3(11) . . ? O16 Cl4 O18 104.6(11) . . ? O17 Cl4 O18 111.6(11) . . ? O19 Cl4 O18 105.9(12) . . ? O22 Cl5 O23 124(3) . . ? O22 Cl5 O21 112(2) . . ? O23 Cl5 O21 98.6(19) . . ? O22 Cl5 O20 116(2) . . ? O23 Cl5 O20 98.0(19) . . ? O21 Cl5 O20 104.9(18) . . ? O24 Cl6 O26 108.8(11) . . ? O24 Cl6 O25 113.2(12) . . ? O26 Cl6 O25 105.8(11) . . ? O24 Cl6 O27 114.5(12) . . ? O26 Cl6 O27 103.7(11) . . ? O25 Cl6 O27 109.9(13) . . ? C142 O28 C143 115.9(15) . . ? O28 C142 H14F 109.5 . . ? O28 C142 H14G 109.5 . . ? H14F C142 H14G 109.5 . . ? O28 C142 H14H 109.5 . . ? H14F C142 H14H 109.5 . . ? H14G C142 H14H 109.5 . . ? O28 C143 C145 103.6(17) . . ? O28 C143 C146 111.5(16) . . ? C145 C143 C146 110.4(17) . . ? O28 C143 C144 106.8(15) . . ? C145 C143 C144 106.1(16) . . ? C146 C143 C144 117.4(19) . . ? C143 C144 H14I 109.5 . . ? C143 C144 H14J 109.5 . . ? H14I C144 H14J 109.5 . . ? C143 C144 H14K 109.5 . . ? H14I C144 H14K 109.5 . . ? H14J C144 H14K 109.5 . . ? C143 C145 H14L 109.5 . . ? C143 C145 H14M 109.5 . . ? H14L C145 H14M 109.5 . . ? C143 C145 H14N 109.5 . . ? H14L C145 H14N 109.5 . . ? H14M C145 H14N 109.5 . . ? C143 C146 H14O 109.5 . . ? C143 C146 H14P 109.5 . . ? H14O C146 H14P 109.5 . . ? C143 C146 H14Q 109.5 . . ? H14O C146 H14Q 109.5 . . ? H14P C146 H14Q 109.5 . . ? C148 C147 H14R 109.5 . . ? C148 C147 H14S 109.5 . . ? H14R C147 H14S 109.5 . . ? C148 C147 H14T 109.5 . . ? H14R C147 H14T 109.5 . . ? H14S C147 H14T 109.5 . . ? N31 C148 C147 176(2) . . ? C150 C149 H14U 109.5 . . ? C150 C149 H14V 109.5 . . ? H14U C149 H14V 109.5 . . ? C150 C149 H14Z 109.5 . . ? H14U C149 H14Z 109.5 . . ? H14V C149 H14Z 109.5 . . ? N32 C150 C149 173(4) . . ? C152 C151 H15B 109.5 . . ? C152 C151 H15C 109.5 . . ? H15B C151 H15C 109.5 . . ? C152 C151 H15D 109.5 . . ? H15B C151 H15D 109.5 . . ? H15C C151 H15D 109.5 . . ? N33 C152 C151 151(3) . . ? C154 C153 H15F 109.5 . . ? C154 C153 H15G 109.5 . . ? H15F C153 H15G 109.5 . . ? C154 C153 H15H 109.5 . . ? H15F C153 H15H 109.5 . . ? H15G C153 H15H 109.5 . . ? N34 C154 C153 156(4) . . ? C156 C155 H15J 109.5 . . ? C156 C155 H15K 109.5 . . ? H15J C155 H15K 109.5 . . ? C156 C155 H15L 109.5 . . ? H15J C155 H15L 109.5 . . ? H15K C155 H15L 109.5 . . ? N35 C156 C155 165(5) . . ? C158 C157 H15E 109.5 . . ? C158 C157 H15I 109.5 . . ? H15E C157 H15I 109.5 . . ? C158 C157 H15M 109.5 . . ? H15E C157 H15M 109.5 . . ? H15I C157 H15M 109.5 . . ? N36 C158 C157 177(2) . . ? 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 Pr2 O1 C33 90.8(13) . . . . ? O2 Pr2 O1 C33 173.9(14) . . . . ? N8 Pr2 O1 C33 23.0(13) . . . . ? N26 Pr2 O1 C33 -128.6(13) . . . . ? N16 Pr2 O1 C33 -56.6(13) . . . . ? N18 Pr2 O1 C33 -120.2(14) . . . . ? N28 Pr2 O1 C33 132.2(13) . . . . ? N6 Pr2 O1 C33 22.8(15) . . . . ? O3 Pr2 O2 C80 179.4(12) . . . . ? O1 Pr2 O2 C80 94.9(12) . . . . ? N8 Pr2 O2 C80 129.3(12) . . . . ? N26 Pr2 O2 C80 -59.2(12) . . . . ? N16 Pr2 O2 C80 31.0(13) . . . . ? N18 Pr2 O2 C80 20.7(11) . . . . ? N28 Pr2 O2 C80 -118.7(12) . . . . ? N6 Pr2 O2 C80 -128.6(12) . . . . ? O2 Pr2 O3 C127 41.6(12) . . . . ? O1 Pr2 O3 C127 120.5(12) . . . . ? N8 Pr2 O3 C127 -177.5(13) . . . . ? N26 Pr2 O3 C127 -37.2(13) . . . . ? N16 Pr2 O3 C127 177.2(11) . . . . ? N18 Pr2 O3 C127 71.8(13) . . . . ? N28 Pr2 O3 C127 -24.7(12) . . . . ? N6 Pr2 O3 C127 -110.7(12) . . . . ? N3 Pr1 N1 C7 32.7(10) . . . . ? N13 Pr1 N1 C7 144.2(10) . . . . ? N21 Pr1 N1 C7 -163.9(11) . . . . ? N14 Pr1 N1 C7 -108.5(12) . . . . ? N11 Pr1 N1 C7 108.3(11) . . . . ? N4 Pr1 N1 C7 40.3(12) . . . . ? N23 Pr1 N1 C7 -97.0(11) . . . . ? N24 Pr1 N1 C7 -35.8(11) . . . . ? N3 Pr1 N1 C1 167.4(13) . . . . ? N13 Pr1 N1 C1 -81.0(13) . . . . ? N21 Pr1 N1 C1 -29.1(12) . . . . ? N14 Pr1 N1 C1 26.2(15) . . . . ? N11 Pr1 N1 C1 -116.9(12) . . . . ? N4 Pr1 N1 C1 175.0(11) . . . . ? N23 Pr1 N1 C1 37.8(12) . . . . ? N24 Pr1 N1 C1 98.9(12) . . . . ? N13 Pr1 N3 C8 -154.1(10) . . . . ? N21 Pr1 N3 C8 -47.7(13) . . . . ? N14 Pr1 N3 C8 119.9(11) . . . . ? N11 Pr1 N3 C8 -114.2(11) . . . . ? N4 Pr1 N3 C8 164.2(12) . . . . ? N23 Pr1 N3 C8 28.6(11) . . . . ? N1 Pr1 N3 C8 -22.9(10) . . . . ? N24 Pr1 N3 C8 73.8(11) . . . . ? N13 Pr1 N3 C12 34.7(11) . . . . ? N21 Pr1 N3 C12 141.1(9) . . . . ? N14 Pr1 N3 C12 -51.2(12) . . . . ? N11 Pr1 N3 C12 74.7(10) . . . . ? N4 Pr1 N3 C12 -6.9(9) . . . . ? N23 Pr1 N3 C12 -142.6(9) . . . . ? N1 Pr1 N3 C12 166.0(11) . . . . ? N24 Pr1 N3 C12 -97.3(10) . . . . ? N3 Pr1 N4 C13 22.4(9) . . . . ? N13 Pr1 N4 C13 -123.0(10) . . . . ? N21 Pr1 N4 C13 -116.6(11) . . . . ? N14 Pr1 N4 C13 177.2(10) . . . . ? N11 Pr1 N4 C13 -57.1(10) . . . . ? N23 Pr1 N4 C13 114.8(10) . . . . ? N1 Pr1 N4 C13 15.0(11) . . . . ? N24 Pr1 N4 C13 93.4(10) . . . . ? N3 Pr1 N4 C19 158.4(13) . . . . ? N13 Pr1 N4 C19 13.0(12) . . . . ? N21 Pr1 N4 C19 19.5(16) . . . . ? N14 Pr1 N4 C19 -46.8(13) . . . . ? N11 Pr1 N4 C19 78.9(13) . . . . ? N23 Pr1 N4 C19 -109.2(13) . . . . ? N1 Pr1 N4 C19 151.0(12) . . . . ? N24 Pr1 N4 C19 -130.6(13) . . . . ? O3 Pr2 N6 C27 -39.5(10) . . . . ? O2 Pr2 N6 C27 -92.8(11) . . . . ? O1 Pr2 N6 C27 31.7(12) . . . . ? N8 Pr2 N6 C27 31.4(10) . . . . ? N26 Pr2 N6 C27 -162.8(11) . . . . ? N16 Pr2 N6 C27 104.0(10) . . . . ? N18 Pr2 N6 C27 137.7(10) . . . . ? N28 Pr2 N6 C27 -102.0(11) . . . . ? O3 Pr2 N6 C25 82.8(12) . . . . ? O2 Pr2 N6 C25 29.5(15) . . . . ? O1 Pr2 N6 C25 154.0(11) . . . . ? N8 Pr2 N6 C25 153.7(13) . . . . ? N26 Pr2 N6 C25 -40.5(12) . . . . ? N16 Pr2 N6 C25 -133.7(12) . . . . ? N18 Pr2 N6 C25 -100.0(12) . . . . ? N28 Pr2 N6 C25 20.3(12) . . . . ? O3 Pr2 N8 C32 -100.5(13) . . . . ? O2 Pr2 N8 C32 -45.0(15) . . . . ? O1 Pr2 N8 C32 -6.0(12) . . . . ? N26 Pr2 N8 C32 149.4(11) . . . . ? N16 Pr2 N8 C32 76.0(13) . . . . ? N18 Pr2 N8 C32 34.9(14) . . . . ? N28 Pr2 N8 C32 -128.7(13) . . . . ? N6 Pr2 N8 C32 173.7(15) . . . . ? O3 Pr2 N8 C28 65.7(12) . . . . ? O2 Pr2 N8 C28 121.2(11) . . . . ? O1 Pr2 N8 C28 160.2(13) . . . . ? N26 Pr2 N8 C28 -44.4(15) . . . . ? N16 Pr2 N8 C28 -117.7(12) . . . . ? N18 Pr2 N8 C28 -158.8(11) . . . . ? N28 Pr2 N8 C28 37.5(13) . . . . ? N6 Pr2 N8 C28 -20.0(11) . . . . ? N3 Pr1 N11 C54 -122.2(11) . . . . ? N13 Pr1 N11 C54 21.8(10) . . . . ? N21 Pr1 N11 C54 95.6(11) . . . . ? N14 Pr1 N11 C54 21.2(12) . . . . ? N4 Pr1 N11 C54 -56.6(11) . . . . ? N23 Pr1 N11 C54 132.4(11) . . . . ? N1 Pr1 N11 C54 176.0(11) . . . . ? N24 Pr1 N11 C54 -109.9(12) . . . . ? N3 Pr1 N11 C48 18.5(12) . . . . ? N13 Pr1 N11 C48 162.5(14) . . . . ? N21 Pr1 N11 C48 -123.6(13) . . . . ? N14 Pr1 N11 C48 161.9(12) . . . . ? N4 Pr1 N11 C48 84.1(13) . . . . ? N23 Pr1 N11 C48 -86.9(14) . . . . ? N1 Pr1 N11 C48 -43.3(13) . . . . ? N24 Pr1 N11 C48 30.8(16) . . . . ? N3 Pr1 N13 C59 -151.8(11) . . . . ? N21 Pr1 N13 C59 70.0(12) . . . . ? N14 Pr1 N13 C59 -16.1(11) . . . . ? N11 Pr1 N13 C59 164.4(13) . . . . ? N4 Pr1 N13 C59 -113.6(12) . . . . ? N23 Pr1 N13 C59 25.2(13) . . . . ? N1 Pr1 N13 C59 123.7(11) . . . . ? N24 Pr1 N13 C59 -56.2(13) . . . . ? N3 Pr1 N13 C55 37.7(11) . . . . ? N21 Pr1 N13 C55 -100.5(10) . . . . ? N14 Pr1 N13 C55 173.3(11) . . . . ? N11 Pr1 N13 C55 -6.1(9) . . . . ? N4 Pr1 N13 C55 75.9(10) . . . . ? N23 Pr1 N13 C55 -145.3(10) . . . . ? N1 Pr1 N13 C55 -46.9(12) . . . . ? N24 Pr1 N13 C55 133.2(10) . . . . ? N3 Pr1 N14 C60 125.0(10) . . . . ? N13 Pr1 N14 C60 14.5(9) . . . . ? N21 Pr1 N14 C60 -63.4(10) . . . . ? N11 Pr1 N14 C60 15.1(12) . . . . ? N4 Pr1 N14 C60 86.4(10) . . . . ? N23 Pr1 N14 C60 -130.4(11) . . . . ? N1 Pr1 N14 C60 -119.1(10) . . . . ? N24 Pr1 N14 C60 167.6(10) . . . . ? N3 Pr1 N14 C66 -65.1(14) . . . . ? N13 Pr1 N14 C66 -175.5(13) . . . . ? N21 Pr1 N14 C66 106.6(13) . . . . ? N11 Pr1 N14 C66 -174.9(11) . . . . ? N4 Pr1 N14 C66 -103.6(12) . . . . ? N23 Pr1 N14 C66 39.6(12) . . . . ? N1 Pr1 N14 C66 50.9(14) . . . . ? N24 Pr1 N14 C66 -22.4(12) . . . . ? O3 Pr2 N16 C74 -131.0(11) . . . . ? O2 Pr2 N16 C74 -7.2(13) . . . . ? O1 Pr2 N16 C74 -72.2(11) . . . . ? N8 Pr2 N16 C74 -136.1(12) . . . . ? N26 Pr2 N16 C74 78.4(12) . . . . ? N18 Pr2 N16 C74 3.4(11) . . . . ? N28 Pr2 N16 C74 93.6(13) . . . . ? N6 Pr2 N16 C74 161.3(12) . . . . ? O3 Pr2 N16 C72 53.1(14) . . . . ? O2 Pr2 N16 C72 176.9(11) . . . . ? O1 Pr2 N16 C72 111.9(13) . . . . ? N8 Pr2 N16 C72 48.0(12) . . . . ? N26 Pr2 N16 C72 -97.6(12) . . . . ? N18 Pr2 N16 C72 -172.5(14) . . . . ? N28 Pr2 N16 C72 -82.4(15) . . . . ? N6 Pr2 N16 C72 -14.6(12) . . . . ? O3 Pr2 N18 C79 -34.1(13) . . . . ? O2 Pr2 N18 C79 -0.3(10) . . . . ? O1 Pr2 N18 C79 -86.3(11) . . . . ? N8 Pr2 N18 C79 -123.9(11) . . . . ? N26 Pr2 N18 C79 89.3(11) . . . . ? N16 Pr2 N18 C79 -170.4(12) . . . . ? N28 Pr2 N18 C79 40.7(11) . . . . ? N6 Pr2 N18 C79 150.1(10) . . . . ? O3 Pr2 N18 C75 124.1(11) . . . . ? O2 Pr2 N18 C75 157.9(12) . . . . ? O1 Pr2 N18 C75 71.9(11) . . . . ? N8 Pr2 N18 C75 34.3(12) . . . . ? N26 Pr2 N18 C75 -112.5(11) . . . . ? N16 Pr2 N18 C75 -12.2(10) . . . . ? N28 Pr2 N18 C75 -161.1(11) . . . . ? N6 Pr2 N18 C75 -51.7(13) . . . . ? N3 Pr1 N21 C101 112.1(11) . . . . ? N13 Pr1 N21 C101 -122.6(11) . . . . ? N14 Pr1 N21 C101 -60.3(10) . . . . ? N11 Pr1 N21 C101 174.3(11) . . . . ? N4 Pr1 N21 C101 -129.0(10) . . . . ? N23 Pr1 N21 C101 16.9(10) . . . . ? N1 Pr1 N21 C101 90.1(11) . . . . ? N24 Pr1 N21 C101 13.2(12) . . . . ? N3 Pr1 N21 C95 -113.5(13) . . . . ? N13 Pr1 N21 C95 11.9(13) . . . . ? N14 Pr1 N21 C95 74.2(14) . . . . ? N11 Pr1 N21 C95 -51.3(14) . . . . ? N4 Pr1 N21 C95 5.5(17) . . . . ? N23 Pr1 N21 C95 151.4(15) . . . . ? N1 Pr1 N21 C95 -135.4(14) . . . . ? N24 Pr1 N21 C95 147.7(13) . . . . ? N3 Pr1 N23 C106 21.9(12) . . . . ? N13 Pr1 N23 C106 -155.5(10) . . . . ? N21 Pr1 N23 C106 156.2(12) . . . . ? N14 Pr1 N23 C106 -118.7(12) . . . . ? N11 Pr1 N23 C106 115.0(11) . . . . ? N4 Pr1 N23 C106 -51.5(14) . . . . ? N1 Pr1 N23 C106 68.4(11) . . . . ? N24 Pr1 N23 C106 -27.2(10) . . . . ? N3 Pr1 N23 C102 -129.6(11) . . . . ? N13 Pr1 N23 C102 53.0(12) . . . . ? N21 Pr1 N23 C102 4.7(11) . . . . ? N14 Pr1 N23 C102 89.9(12) . . . . ? N11 Pr1 N23 C102 -36.5(15) . . . . ? N4 Pr1 N23 C102 157.0(10) . . . . ? N1 Pr1 N23 C102 -83.1(11) . . . . ? N24 Pr1 N23 C102 -178.7(13) . . . . ? N3 Pr1 N24 C107 -106.1(11) . . . . ? N13 Pr1 N24 C107 134.6(10) . . . . ? N21 Pr1 N24 C107 28.9(13) . . . . ? N14 Pr1 N24 C107 100.2(11) . . . . ? N11 Pr1 N24 C107 -118.9(11) . . . . ? N4 Pr1 N24 C107 -170.6(11) . . . . ? N23 Pr1 N24 C107 25.1(10) . . . . ? N1 Pr1 N24 C107 -45.3(11) . . . . ? N3 Pr1 N24 C113 43.6(14) . . . . ? N13 Pr1 N24 C113 -75.7(16) . . . . ? N21 Pr1 N24 C113 178.6(13) . . . . ? N14 Pr1 N24 C113 -110.1(15) . . . . ? N11 Pr1 N24 C113 30.9(18) . . . . ? N4 Pr1 N24 C113 -20.9(14) . . . . ? N23 Pr1 N24 C113 174.8(16) . . . . ? N1 Pr1 N24 C113 104.4(15) . . . . ? O3 Pr2 N26 C121 13.4(12) . . . . ? O2 Pr2 N26 C121 -63.9(11) . . . . ? O1 Pr2 N26 C121 -120.0(12) . . . . ? N8 Pr2 N26 C121 105.2(12) . . . . ? N16 Pr2 N26 C121 172.6(11) . . . . ? N18 Pr2 N26 C121 -128.0(12) . . . . ? N28 Pr2 N26 C121 0.7(11) . . . . ? N6 Pr2 N26 C121 83.3(12) . . . . ? O3 Pr2 N26 C119 -169.8(11) . . . . ? O2 Pr2 N26 C119 112.8(12) . . . . ? O1 Pr2 N26 C119 56.8(14) . . . . ? N8 Pr2 N26 C119 -78.1(14) . . . . ? N16 Pr2 N26 C119 -10.6(12) . . . . ? N18 Pr2 N26 C119 48.7(11) . . . . ? N28 Pr2 N26 C119 177.5(13) . . . . ? N6 Pr2 N26 C119 -99.9(12) . . . . ? O3 Pr2 N28 C126 7.3(9) . . . . ? O2 Pr2 N28 C126 -87.0(10) . . . . ? O1 Pr2 N28 C126 -41.2(11) . . . . ? N8 Pr2 N28 C126 37.2(11) . . . . ? N26 Pr2 N28 C126 174.8(11) . . . . ? N16 Pr2 N28 C126 157.3(9) . . . . ? N18 Pr2 N28 C126 -127.2(10) . . . . ? N6 Pr2 N28 C126 87.3(10) . . . . ? O3 Pr2 N28 C122 -164.2(11) . . . . ? O2 Pr2 N28 C122 101.5(10) . . . . ? O1 Pr2 N28 C122 147.3(9) . . . . ? N8 Pr2 N28 C122 -134.4(10) . . . . ? N26 Pr2 N28 C122 3.3(9) . . . . ? N16 Pr2 N28 C122 -14.3(15) . . . . ? N18 Pr2 N28 C122 61.2(11) . . . . ? N6 Pr2 N28 C122 -84.3(10) . . . . ? C7 N1 C1 C2 -178.0(18) . . . . ? Pr1 N1 C1 C2 45(2) . . . . ? C7 N1 C1 C6 -2.1(17) . . . . ? Pr1 N1 C1 C6 -139.6(11) . . . . ? N1 C1 C2 C3 177.3(17) . . . . ? C6 C1 C2 C3 2(2) . . . . ? C1 C2 C3 C4 2(3) . . . . ? C2 C3 C4 C5 -2(3) . . . . ? C3 C4 C5 C6 -1(2) . . . . ? C7 N2 C6 C1 -0.4(18) . . . . ? C38 N2 C6 C1 178.9(13) . . . . ? C7 N2 C6 C5 -177.1(16) . . . . ? C38 N2 C6 C5 2(3) . . . . ? C2 C1 C6 N2 178.2(13) . . . . ? N1 C1 C6 N2 1.6(18) . . . . ? C2 C1 C6 C5 -5(2) . . . . ? N1 C1 C6 C5 178.6(13) . . . . ? C4 C5 C6 N2 -179.5(16) . . . . ? C4 C5 C6 C1 4(2) . . . . ? C6 N2 C7 N1 -1(2) . . . . ? C38 N2 C7 N1 179.8(14) . . . . ? C6 N2 C7 C8 -169.1(15) . . . . ? C38 N2 C7 C8 12(3) . . . . ? C1 N1 C7 N2 2.0(19) . . . . ? Pr1 N1 C7 N2 149.1(12) . . . . ? C1 N1 C7 C8 171.5(14) . . . . ? Pr1 N1 C7 C8 -41.5(17) . . . . ? C12 N3 C8 C9 -1(2) . . . . ? Pr1 N3 C8 C9 -172.2(11) . . . . ? C12 N3 C8 C7 -176.7(12) . . . . ? Pr1 N3 C8 C7 12.0(17) . . . . ? N2 C7 C8 N3 -170.7(16) . . . . ? N1 C7 C8 N3 21(2) . . . . ? N2 C7 C8 C9 14(3) . . . . ? N1 C7 C8 C9 -154.1(16) . . . . ? N3 C8 C9 C10 3(3) . . . . ? C7 C8 C9 C10 178.7(15) . . . . ? C8 C9 C10 C11 -3(3) . . . . ? C8 C9 C10 N10 175.8(17) . . . . ? C42 N10 C10 C11 -9(3) . . . . ? C40 N10 C10 C11 -169.9(19) . . . . ? C42 N10 C10 C9 172.2(16) . . . . ? C40 N10 C10 C9 11(3) . . . . ? C9 C10 C11 C12 1(3) . . . . ? N10 C10 C11 C12 -178.1(18) . . . . ? C10 C11 C12 N3 1(3) . . . . ? C10 C11 C12 C13 179.8(17) . . . . ? C8 N3 C12 C11 -1(2) . . . . ? Pr1 N3 C12 C11 169.9(11) . . . . ? C8 N3 C12 C13 180.0(13) . . . . ? Pr1 N3 C12 C13 -8.7(17) . . . . ? C14 N5 C13 N4 -0.8(18) . . . . ? C44 N5 C13 N4 -166.7(13) . . . . ? C14 N5 C13 C12 -177.8(15) . . . . ? C44 N5 C13 C12 16(3) . . . . ? C19 N4 C13 N5 -3.7(17) . . . . ? Pr1 N4 C13 N5 144.1(10) . . . . ? C19 N4 C13 C12 173.6(13) . . . . ? Pr1 N4 C13 C12 -38.5(16) . . . . ? C11 C12 C13 N5 31(3) . . . . ? N3 C12 C13 N5 -150.3(14) . . . . ? C11 C12 C13 N4 -145.7(15) . . . . ? N3 C12 C13 N4 33(2) . . . . ? C13 N5 C14 C15 178.9(17) . . . . ? C44 N5 C14 C15 -14(3) . . . . ? C13 N5 C14 C19 4.8(17) . . . . ? C44 N5 C14 C19 171.8(12) . . . . ? N5 C14 C15 C16 -177.6(16) . . . . ? C19 C14 C15 C16 -4(2) . . . . ? C14 C15 C16 C17 3(2) . . . . ? C15 C16 C17 C18 -2(2) . . . . ? C15 C16 C17 C20 179.8(14) . . . . ? C16 C17 C18 C19 2(2) . . . . ? C20 C17 C18 C19 -179.7(13) . . . . ? C13 N4 C19 C18 179.3(15) . . . . ? Pr1 N4 C19 C18 41(2) . . . . ? C13 N4 C19 C14 6.6(16) . . . . ? Pr1 N4 C19 C14 -131.9(11) . . . . ? C17 C18 C19 N4 -175.1(13) . . . . ? C17 C18 C19 C14 -3(2) . . . . ? N5 C14 C19 N4 -7.2(17) . . . . ? C15 C14 C19 N4 177.6(13) . . . . ? N5 C14 C19 C18 179.8(14) . . . . ? C15 C14 C19 C18 5(2) . . . . ? C16 C17 C20 C21 -147.3(14) . . . . ? C18 C17 C20 C21 34(2) . . . . ? C17 C20 C21 C26 26(2) . . . . ? C17 C20 C21 C22 -155.8(14) . . . . ? C26 C21 C22 C23 0(2) . . . . ? C20 C21 C22 C23 -178.5(13) . . . . ? C21 C22 C23 C24 -5(2) . . . . ? C27 N7 C24 C25 -1.6(17) . . . . ? C46 N7 C24 C25 168.7(13) . . . . ? C27 N7 C24 C23 -173.4(16) . . . . ? C46 N7 C24 C23 -3(3) . . . . ? C22 C23 C24 C25 7(2) . . . . ? C22 C23 C24 N7 178.3(15) . . . . ? N7 C24 C25 N6 0.8(17) . . . . ? C23 C24 C25 N6 173.8(12) . . . . ? N7 C24 C25 C26 -178.2(12) . . . . ? C23 C24 C25 C26 -5(2) . . . . ? C27 N6 C25 C24 0.3(17) . . . . ? Pr2 N6 C25 C24 -121.4(11) . . . . ? C27 N6 C25 C26 179.2(14) . . . . ? Pr2 N6 C25 C26 58(2) . . . . ? C22 C21 C26 C25 3(2) . . . . ? C20 C21 C26 C25 -179.3(13) . . . . ? C24 C25 C26 C21 0(2) . . . . ? N6 C25 C26 C21 -178.7(13) . . . . ? C25 N6 C27 N7 -1.3(18) . . . . ? Pr2 N6 C27 N7 132.0(11) . . . . ? C25 N6 C27 C28 179.7(13) . . . . ? Pr2 N6 C27 C28 -47.0(17) . . . . ? C24 N7 C27 N6 1.8(18) . . . . ? C46 N7 C27 N6 -167.8(14) . . . . ? C24 N7 C27 C28 -179.2(14) . . . . ? C46 N7 C27 C28 11(3) . . . . ? C32 N8 C28 C29 -4(2) . . . . ? Pr2 N8 C28 C29 -170.8(12) . . . . ? C32 N8 C28 C27 173.2(15) . . . . ? Pr2 N8 C28 C27 6.4(18) . . . . ? N6 C27 C28 N8 31(2) . . . . ? N7 C27 C28 N8 -147.5(15) . . . . ? N6 C27 C28 C29 -151.7(17) . . . . ? N7 C27 C28 C29 29(3) . . . . ? N8 C28 C29 C30 6(3) . . . . ? C27 C28 C29 C30 -170.6(16) . . . . ? C28 C29 C30 C31 -5(2) . . . . ? C29 C30 C31 C32 1(3) . . . . ? C28 N8 C32 C31 0(3) . . . . ? Pr2 N8 C32 C31 166.3(13) . . . . ? C28 N8 C32 C33 -173.4(14) . . . . ? Pr2 N8 C32 C33 -7.0(19) . . . . ? C30 C31 C32 N8 2(3) . . . . ? C30 C31 C32 C33 173.5(16) . . . . ? Pr2 O1 C33 N9 142.6(12) . . . . ? Pr2 O1 C33 C32 -37(2) . . . . ? C34 N9 C33 O1 -163.2(16) . . . . ? C36 N9 C33 O1 11(2) . . . . ? C34 N9 C33 C32 16(3) . . . . ? C36 N9 C33 C32 -169.3(15) . . . . ? N8 C32 C33 O1 27(2) . . . . ? C31 C32 C33 O1 -146.2(18) . . . . ? N8 C32 C33 N9 -152.7(16) . . . . ? C31 C32 C33 N9 34(3) . . . . ? C33 N9 C34 C35 99(2) . . . . ? C36 N9 C34 C35 -75.7(18) . . . . ? C33 N9 C36 C37 78.8(19) . . . . ? C34 N9 C36 C37 -106.0(17) . . . . ? C7 N2 C38 C39 -96(2) . . . . ? C6 N2 C38 C39 85.4(19) . . . . ? C10 N10 C40 C41 -96(2) . . . . ? C42 N10 C40 C41 104(2) . . . . ? C10 N10 C42 C43 -75(3) . . . . ? C40 N10 C42 C43 87(3) . . . . ? C13 N5 C44 C45 -113.6(17) . . . . ? C14 N5 C44 C45 82.4(18) . . . . ? C27 N7 C46 C47 -108.8(18) . . . . ? C24 N7 C46 C47 83.3(19) . . . . ? C54 N11 C48 C49 179.1(16) . . . . ? Pr1 N11 C48 C49 36(2) . . . . ? C54 N11 C48 C53 2.6(17) . . . . ? Pr1 N11 C48 C53 -140.6(11) . . . . ? C53 C48 C49 C50 -4(2) . . . . ? N11 C48 C49 C50 -179.9(15) . . . . ? C48 C49 C50 C51 4(2) . . . . ? C49 C50 C51 C52 -2(3) . . . . ? C50 C51 C52 C53 0(2) . . . . ? C51 C52 C53 N12 -178.9(15) . . . . ? C51 C52 C53 C48 1(2) . . . . ? C54 N12 C53 C52 -179.7(15) . . . . ? C85 N12 C53 C52 -9(3) . . . . ? C54 N12 C53 C48 0.7(16) . . . . ? C85 N12 C53 C48 171.0(13) . . . . ? C49 C48 C53 C52 1(2) . . . . ? N11 C48 C53 C52 178.4(14) . . . . ? C49 C48 C53 N12 -179.1(13) . . . . ? N11 C48 C53 N12 -2.0(17) . . . . ? C48 N11 C54 N12 -2.2(18) . . . . ? Pr1 N11 C54 N12 148.1(10) . . . . ? C48 N11 C54 C55 172.1(14) . . . . ? Pr1 N11 C54 C55 -37.6(18) . . . . ? C53 N12 C54 N11 1.0(18) . . . . ? C85 N12 C54 N11 -168.9(13) . . . . ? C53 N12 C54 C55 -173.0(15) . . . . ? C85 N12 C54 C55 17(2) . . . . ? C59 N13 C55 C56 -5(2) . . . . ? Pr1 N13 C55 C56 166.4(12) . . . . ? C59 N13 C55 C54 -179.4(13) . . . . ? Pr1 N13 C55 C54 -7.9(17) . . . . ? N11 C54 C55 C56 -142.6(16) . . . . ? N12 C54 C55 C56 31(3) . . . . ? N11 C54 C55 N13 32(2) . . . . ? N12 C54 C55 N13 -154.9(13) . . . . ? N13 C55 C56 C57 4(3) . . . . ? C54 C55 C56 C57 177.6(15) . . . . ? C87 N20 C57 C56 -2(3) . . . . ? C89 N20 C57 C56 177.0(15) . . . . ? C87 N20 C57 C58 -178.0(13) . . . . ? C89 N20 C57 C58 1(2) . . . . ? C55 C56 C57 N20 -179.5(16) . . . . ? C55 C56 C57 C58 -3(2) . . . . ? N20 C57 C58 C59 -179.3(14) . . . . ? C56 C57 C58 C59 4(2) . . . . ? C55 N13 C59 C58 7(2) . . . . ? Pr1 N13 C59 C58 -164.2(12) . . . . ? C55 N13 C59 C60 -174.7(11) . . . . ? Pr1 N13 C59 C60 14.5(17) . . . . ? C57 C58 C59 N13 -7(3) . . . . ? C57 C58 C59 C60 174.9(13) . . . . ? C66 N14 C60 N15 -1.0(16) . . . . ? Pr1 N14 C60 N15 171.7(8) . . . . ? C66 N14 C60 C59 172.3(12) . . . . ? Pr1 N14 C60 C59 -15.0(18) . . . . ? C61 N15 C60 N14 1.3(16) . . . . ? C91 N15 C60 N14 176.0(14) . . . . ? C61 N15 C60 C59 -171.7(13) . . . . ? C91 N15 C60 C59 3(3) . . . . ? N13 C59 C60 N14 1(2) . . . . ? C58 C59 C60 N14 180.0(14) . . . . ? N13 C59 C60 N15 173.5(13) . . . . ? C58 C59 C60 N15 -8(2) . . . . ? C60 N15 C61 C66 -1.1(16) . . . . ? C91 N15 C61 C66 -176.6(13) . . . . ? C60 N15 C61 C62 179.1(14) . . . . ? C91 N15 C61 C62 4(2) . . . . ? C66 C61 C62 C63 -2(2) . . . . ? N15 C61 C62 C63 178.1(13) . . . . ? C61 C62 C63 C64 2(2) . . . . ? C62 C63 C64 C65 -3(2) . . . . ? C62 C63 C64 C67 177.7(12) . . . . ? C63 C64 C65 C66 3(2) . . . . ? C67 C64 C65 C66 -178.1(12) . . . . ? N15 C61 C66 N14 0.5(17) . . . . ? C62 C61 C66 N14 -179.7(13) . . . . ? N15 C61 C66 C65 -178.4(12) . . . . ? C62 C61 C66 C65 1(2) . . . . ? C60 N14 C66 C61 0.2(17) . . . . ? Pr1 N14 C66 C61 -170.5(10) . . . . ? C60 N14 C66 C65 179.0(15) . . . . ? Pr1 N14 C66 C65 8(2) . . . . ? C64 C65 C66 C61 -2(2) . . . . ? C64 C65 C66 N14 179.3(14) . . . . ? C65 C64 C67 C68 65.0(18) . . . . ? C63 C64 C67 C68 -116.0(16) . . . . ? C64 C67 C68 C73 45(2) . . . . ? C64 C67 C68 C69 -136.9(16) . . . . ? C73 C68 C69 C70 -1(3) . . . . ? C67 C68 C69 C70 -178.8(14) . . . . ? C68 C69 C70 C71 0(2) . . . . ? C74 N17 C71 C72 0.2(18) . . . . ? C93 N17 C71 C72 -169.9(12) . . . . ? C74 N17 C71 C70 -178.4(18) . . . . ? C93 N17 C71 C70 11(3) . . . . ? C69 C70 C71 N17 178.4(17) . . . . ? C69 C70 C71 C72 0(2) . . . . ? N17 C71 C72 N16 -1.7(17) . . . . ? C70 C71 C72 N16 177.1(14) . . . . ? N17 C71 C72 C73 -178.2(12) . . . . ? C70 C71 C72 C73 1(2) . . . . ? C74 N16 C72 C71 2.6(17) . . . . ? Pr2 N16 C72 C71 179.0(10) . . . . ? C74 N16 C72 C73 178.7(15) . . . . ? Pr2 N16 C72 C73 -5(2) . . . . ? C69 C68 C73 C72 2(2) . . . . ? C67 C68 C73 C72 179.2(13) . . . . ? C71 C72 C73 C68 -1(2) . . . . ? N16 C72 C73 C68 -177.1(14) . . . . ? C72 N16 C74 N17 -2.5(18) . . . . ? Pr2 N16 C74 N17 -179.5(10) . . . . ? C72 N16 C74 C75 -177.9(15) . . . . ? Pr2 N16 C74 C75 5(2) . . . . ? C71 N17 C74 N16 1(2) . . . . ? C93 N17 C74 N16 170.1(14) . . . . ? C71 N17 C74 C75 176.8(15) . . . . ? C93 N17 C74 C75 -15(3) . . . . ? C79 N18 C75 C76 7(2) . . . . ? Pr2 N18 C75 C76 -150.7(12) . . . . ? C79 N18 C75 C74 176.2(14) . . . . ? Pr2 N18 C75 C74 18.6(18) . . . . ? N16 C74 C75 C76 153.0(17) . . . . ? N17 C74 C75 C76 -22(3) . . . . ? N16 C74 C75 N18 -15(2) . . . . ? N17 C74 C75 N18 169.9(15) . . . . ? N18 C75 C76 C77 -4(2) . . . . ? C74 C75 C76 C77 -171.3(18) . . . . ? C75 C76 C77 C78 3(3) . . . . ? C76 C77 C78 C79 -5(3) . . . . ? C75 N18 C79 C78 -10(2) . . . . ? Pr2 N18 C79 C78 149.6(14) . . . . ? C75 N18 C79 C80 -174.5(13) . . . . ? Pr2 N18 C79 C80 -15.5(17) . . . . ? C77 C78 C79 N18 9(3) . . . . ? C77 C78 C79 C80 173.1(15) . . . . ? Pr2 O2 C80 N19 136.1(13) . . . . ? Pr2 O2 C80 C79 -36.5(18) . . . . ? C81 N19 C80 O2 -162.5(14) . . . . ? C83 N19 C80 O2 14(2) . . . . ? C81 N19 C80 C79 10(3) . . . . ? C83 N19 C80 C79 -173.9(14) . . . . ? N18 C79 C80 O2 33(2) . . . . ? C78 C79 C80 O2 -132.6(15) . . . . ? N18 C79 C80 N19 -139.2(15) . . . . ? C78 C79 C80 N19 55(2) . . . . ? C80 N19 C81 C82 109(2) . . . . ? C83 N19 C81 C82 -68(2) . . . . ? C80 N19 C83 C84 74(2) . . . . ? C81 N19 C83 C84 -108.9(17) . . . . ? C54 N12 C85 C86 -113.6(18) . . . . ? C53 N12 C85 C86 78(2) . . . . ? C57 N20 C87 C88 -84(2) . . . . ? C89 N20 C87 C88 96.6(17) . . . . ? C57 N20 C89 C90 -84.2(19) . . . . ? C87 N20 C89 C90 94.8(16) . . . . ? C60 N15 C91 C92 83(2) . . . . ? C61 N15 C91 C92 -103.1(16) . . . . ? C74 N17 C93 C94 104(2) . . . . ? C71 N17 C93 C94 -87.8(18) . . . . ? C101 N21 C95 C100 1.3(17) . . . . ? Pr1 N21 C95 C100 -136.8(12) . . . . ? C101 N21 C95 C96 -175.9(15) . . . . ? Pr1 N21 C95 C96 46(2) . . . . ? C100 C95 C96 C97 2(2) . . . . ? N21 C95 C96 C97 178.8(14) . . . . ? C95 C96 C97 C98 0(3) . . . . ? C96 C97 C98 C99 -2(3) . . . . ? C97 C98 C99 C100 1(3) . . . . ? N21 C95 C100 C99 -179.7(14) . . . . ? C96 C95 C100 C99 -2(3) . . . . ? N21 C95 C100 N22 -3.6(19) . . . . ? C96 C95 C100 N22 173.8(13) . . . . ? C98 C99 C100 C95 1(3) . . . . ? C98 C99 C100 N22 -174.3(16) . . . . ? C101 N22 C100 C95 4.2(17) . . . . ? C132 N22 C100 C95 172.6(14) . . . . ? C101 N22 C100 C99 180.0(17) . . . . ? C132 N22 C100 C99 -12(3) . . . . ? C95 N21 C101 N22 1.6(17) . . . . ? Pr1 N21 C101 N22 150.1(10) . . . . ? C95 N21 C101 C102 173.9(12) . . . . ? Pr1 N21 C101 C102 -37.5(16) . . . . ? C100 N22 C101 N21 -3.8(18) . . . . ? C132 N22 C101 N21 -171.4(14) . . . . ? C100 N22 C101 C102 -175.4(13) . . . . ? C132 N22 C101 C102 17(2) . . . . ? C106 N23 C102 C103 4(2) . . . . ? Pr1 N23 C102 C103 155.5(12) . . . . ? C106 N23 C102 C101 -175.0(13) . . . . ? Pr1 N23 C102 C101 -23.6(17) . . . . ? N21 C101 C102 N23 42.5(19) . . . . ? N22 C101 C102 N23 -146.1(15) . . . . ? N21 C101 C102 C103 -136.5(16) . . . . ? N22 C101 C102 C103 35(2) . . . . ? N23 C102 C103 C104 -4(2) . . . . ? C101 C102 C103 C104 175.3(14) . . . . ? C102 C103 C104 C105 2(3) . . . . ? C102 C103 C104 N30 -178.8(15) . . . . ? C136 N30 C104 C103 -175.6(16) . . . . ? C134 N30 C104 C103 11(3) . . . . ? C136 N30 C104 C105 3(3) . . . . ? C134 N30 C104 C105 -170.3(17) . . . . ? C103 C104 C105 C106 -2(3) . . . . ? N30 C104 C105 C106 179.5(15) . . . . ? C102 N23 C106 C105 -3(2) . . . . ? Pr1 N23 C106 C105 -154.0(13) . . . . ? C102 N23 C106 C107 176.7(14) . . . . ? Pr1 N23 C106 C107 25.8(18) . . . . ? C104 C105 C106 N23 2(3) . . . . ? C104 C105 C106 C107 -177.8(16) . . . . ? C113 N24 C107 N25 2.1(18) . . . . ? Pr1 N24 C107 N25 160.0(10) . . . . ? C113 N24 C107 C106 176.9(15) . . . . ? Pr1 N24 C107 C106 -25.2(19) . . . . ? C108 N25 C107 N24 -5.7(19) . . . . ? C138 N25 C107 N24 162.9(15) . . . . ? C108 N25 C107 C106 179.8(16) . . . . ? C138 N25 C107 C106 -12(3) . . . . ? N23 C106 C107 N24 1(2) . . . . ? C105 C106 C107 N24 -179.6(16) . . . . ? N23 C106 C107 N25 174.5(15) . . . . ? C105 C106 C107 N25 -6(3) . . . . ? C107 N25 C108 C109 179.3(18) . . . . ? C138 N25 C108 C109 10(3) . . . . ? C107 N25 C108 C113 6.8(18) . . . . ? C138 N25 C108 C113 -162.7(15) . . . . ? N25 C108 C109 C110 -173.7(18) . . . . ? C113 C108 C109 C110 -2(3) . . . . ? C108 C109 C110 C111 2(3) . . . . ? C109 C110 C111 C112 -1(3) . . . . ? C109 C110 C111 C114 -178.3(17) . . . . ? C110 C111 C112 C113 1(2) . . . . ? C114 C111 C112 C113 178.6(16) . . . . ? C107 N24 C113 C112 -179.7(17) . . . . ? Pr1 N24 C113 C112 29(3) . . . . ? C107 N24 C113 C108 2.3(18) . . . . ? Pr1 N24 C113 C108 -148.8(11) . . . . ? C111 C112 C113 N24 179.8(16) . . . . ? C111 C112 C113 C108 -2(2) . . . . ? C109 C108 C113 N24 -178.8(15) . . . . ? N25 C108 C113 N24 -5.6(19) . . . . ? C109 C108 C113 C112 3(3) . . . . ? N25 C108 C113 C112 176.1(13) . . . . ? C110 C111 C114 C115 -152.9(16) . . . . ? C112 C111 C114 C115 30(2) . . . . ? C111 C114 C115 C120 64(2) . . . . ? C111 C114 C115 C116 -120.1(15) . . . . ? C120 C115 C116 C117 -3(2) . . . . ? C114 C115 C116 C117 -178.9(14) . . . . ? C115 C116 C117 C118 0(2) . . . . ? C121 N27 C118 C119 0.4(17) . . . . ? C140 N27 C118 C119 179.8(12) . . . . ? C121 N27 C118 C117 -179.8(16) . . . . ? C140 N27 C118 C117 0(3) . . . . ? C116 C117 C118 N27 -177.9(15) . . . . ? C116 C117 C118 C119 2(2) . . . . ? C121 N26 C119 C118 6.2(16) . . . . ? Pr2 N26 C119 C118 -171.1(9) . . . . ? C121 N26 C119 C120 -177.5(15) . . . . ? Pr2 N26 C119 C120 5(2) . . . . ? N27 C118 C119 N26 -4.1(17) . . . . ? C117 C118 C119 N26 176.0(12) . . . . ? N27 C118 C119 C120 179.1(13) . . . . ? C117 C118 C119 C120 -1(2) . . . . ? N26 C119 C120 C115 -178.1(13) . . . . ? C118 C119 C120 C115 -2(2) . . . . ? C116 C115 C120 C119 4(2) . . . . ? C114 C115 C120 C119 179.9(13) . . . . ? C119 N26 C121 N27 -6.0(17) . . . . ? Pr2 N26 C121 N27 171.5(9) . . . . ? C119 N26 C121 C122 178.0(13) . . . . ? Pr2 N26 C121 C122 -4(2) . . . . ? C118 N27 C121 N26 3.7(19) . . . . ? C140 N27 C121 N26 -175.6(13) . . . . ? C118 N27 C121 C122 179.2(15) . . . . ? C140 N27 C121 C122 0(3) . . . . ? C126 N28 C122 C123 -1(2) . . . . ? Pr2 N28 C122 C123 169.9(11) . . . . ? C126 N28 C122 C121 -177.7(13) . . . . ? Pr2 N28 C122 C121 -6.5(17) . . . . ? N26 C121 C122 N28 7(2) . . . . ? N27 C121 C122 N28 -168.2(14) . . . . ? N26 C121 C122 C123 -169.0(15) . . . . ? N27 C121 C122 C123 16(3) . . . . ? N28 C122 C123 C124 -1(3) . . . . ? C121 C122 C123 C124 175.0(16) . . . . ? C122 C123 C124 C125 0(3) . . . . ? C123 C124 C125 C126 3(3) . . . . ? C124 C125 C126 N28 -5(3) . . . . ? C124 C125 C126 C127 -178.1(15) . . . . ? C122 N28 C126 C125 4(2) . . . . ? Pr2 N28 C126 C125 -167.3(11) . . . . ? C122 N28 C126 C127 178.1(12) . . . . ? Pr2 N28 C126 C127 6.5(15) . . . . ? Pr2 O3 C127 N29 -136.8(13) . . . . ? Pr2 O3 C127 C126 39.9(19) . . . . ? C130 N29 C127 O3 -14(2) . . . . ? C128 N29 C127 O3 169.8(15) . . . . ? C130 N29 C127 C126 169.7(16) . . . . ? C128 N29 C127 C126 -7(3) . . . . ? C125 C126 C127 O3 145.0(17) . . . . ? N28 C126 C127 O3 -28(2) . . . . ? C125 C126 C127 N29 -38(3) . . . . ? N28 C126 C127 N29 148.4(15) . . . . ? C127 N29 C128 C129 -130(2) . . . . ? C130 N29 C128 C129 54(2) . . . . ? C127 N29 C130 C131 85(2) . . . . ? C128 N29 C130 C131 -98(2) . . . . ? C101 N22 C132 C133 90(2) . . . . ? C100 N22 C132 C133 -76(2) . . . . ? C104 N30 C134 C135 -94(2) . . . . ? C136 N30 C134 C135 92(2) . . . . ? C104 N30 C136 C137 -82(2) . . . . ? C134 N30 C136 C137 92(2) . . . . ? C107 N25 C138 C139 98(2) . . . . ? C108 N25 C138 C139 -95(2) . . . . ? C118 N27 C140 C141 -108.4(17) . . . . ? C121 N27 C140 C141 71(2) . . . . ? C142 O28 C143 C145 -170.2(14) . . . . ? C142 O28 C143 C146 -51(2) . . . . ? C142 O28 C143 C144 78.0(19) . . . . ? _diffrn_measured_fraction_theta_max 0.908 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.908 _refine_diff_density_max 0.974 _refine_diff_density_min -1.187 _refine_diff_density_rms 0.105 # Attachment 'tj295-rev.cif' data_tj295 _database_code_depnum_ccdc_archive 'CCDC 663486' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C141 H156 N30 Nd2 O3, C5 H12 O, 6(C2 H3 N), 6(Cl O4)' _chemical_formula_sum 'C158 H186 Cl6 N36 Nd2 O28' _chemical_formula_weight 3538.61 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 '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(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.324(4) _cell_length_b 24.860(5) _cell_length_c 31.875(6) _cell_angle_alpha 90.00 _cell_angle_beta 101.72(3) _cell_angle_gamma 90.00 _cell_volume 16545(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 21 _cell_measurement_theta_min 3.691 _cell_measurement_theta_max 10.748 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.421 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7328 _exptl_absorpt_coefficient_mu 0.798 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX II CCD' _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_% ? _diffrn_reflns_number 48343 _diffrn_reflns_av_R_equivalents 0.1600 _diffrn_reflns_av_sigmaI/netI 0.1841 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 19.78 _reflns_number_total 14755 _reflns_number_gt 8284 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)' _computing_data_reduction 'EvalCCD (Duisenberg & Schreurs, 1990-2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0001P)^2^+595.7965P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14755 _refine_ls_number_parameters 961 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2030 _refine_ls_R_factor_gt 0.1046 _refine_ls_wR_factor_ref 0.2530 _refine_ls_wR_factor_gt 0.2002 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.37814(5) 0.01726(4) 0.14320(3) 0.0188(3) Uani 1 1 d . . . Nd2 Nd 0.13803(5) 0.04050(4) 0.34993(4) 0.0256(3) Uani 1 1 d . . . O1 O 0.0616(6) 0.1062(5) 0.3678(4) 0.027(3) Uiso 1 1 d . . . O2 O 0.0690(6) -0.0156(5) 0.3831(4) 0.033(4) Uiso 1 1 d . . . O3 O 0.1893(7) 0.0548(5) 0.4246(5) 0.040(4) Uiso 1 1 d . . . N1 N 0.3741(7) 0.0447(6) 0.0611(5) 0.022(4) Uiso 1 1 d . . . N2 N 0.3039(8) 0.0826(6) 0.0058(5) 0.029(4) Uiso 1 1 d . . . N3 N 0.2887(7) -0.0219(6) 0.0855(5) 0.026(4) Uiso 1 1 d . . . N4 N 0.3040(7) -0.0562(6) 0.1680(5) 0.021(4) Uiso 1 1 d . . . N5 N 0.2688(8) -0.1401(7) 0.1472(6) 0.033(5) Uiso 1 1 d . . . N6 N 0.2613(7) 0.0610(6) 0.3456(5) 0.023(4) Uiso 1 1 d . . . N7 N 0.3392(7) 0.0885(6) 0.3991(5) 0.025(4) Uiso 1 1 d . . . N8 N 0.1780(8) 0.1394(6) 0.3661(5) 0.031(5) Uiso 1 1 d . . . N9 N 0.0171(8) 0.1886(6) 0.3502(5) 0.029(4) Uiso 1 1 d . . . N10 N 0.1230(11) -0.0719(9) -0.0021(8) 0.076(7) Uiso 1 1 d . . . N11 N 0.4227(7) -0.0757(6) 0.1193(5) 0.020(4) Uiso 1 1 d . . . N12 N 0.4310(7) -0.1620(6) 0.1403(5) 0.025(4) Uiso 1 1 d . . . N13 N 0.4503(7) -0.0387(6) 0.2034(5) 0.017(4) Uiso 1 1 d . . . N14 N 0.4015(7) 0.0549(6) 0.2222(5) 0.018(4) Uiso 1 1 d . . . N15 N 0.4613(7) 0.0603(6) 0.2896(5) 0.018(4) Uiso 1 1 d . . . N16 N 0.0981(8) 0.0944(6) 0.2771(5) 0.026(4) Uiso 1 1 d . . . N17 N 0.0272(8) 0.1175(6) 0.2188(5) 0.032(5) Uiso 1 1 d . . . N18 N 0.0212(7) 0.0190(6) 0.3040(5) 0.026(4) Uiso 1 1 d . . . N19 N 0.0104(8) -0.0935(6) 0.3695(5) 0.030(5) Uiso 1 1 d . . . N20 N 0.5980(8) -0.1210(7) 0.2888(6) 0.040(5) Uiso 1 1 d . . . N21 N 0.4944(7) 0.0558(6) 0.1509(5) 0.019(4) Uiso 1 1 d . . . N22 N 0.5571(7) 0.1257(6) 0.1810(5) 0.017(4) Uiso 1 1 d . . . N23 N 0.3865(7) 0.1214(6) 0.1370(5) 0.022(4) Uiso 1 1 d . . . N24 N 0.2702(7) 0.0751(6) 0.1353(5) 0.022(4) Uiso 1 1 d . . . N25 N 0.2126(9) 0.1438(7) 0.1013(6) 0.041(5) Uiso 1 1 d . . . N26 N 0.1592(7) -0.0479(6) 0.3086(5) 0.023(4) Uiso 1 1 d . . . N27 N 0.1850(8) -0.1330(6) 0.3017(5) 0.030(5) Uiso 1 1 d . . . N28 N 0.1999(7) -0.0436(6) 0.3939(5) 0.029(4) Uiso 1 1 d . . . N29 N 0.1865(8) 0.0251(7) 0.4899(6) 0.040(5) Uiso 1 1 d . . . N30 N 0.4046(9) 0.2685(7) 0.0765(6) 0.047(5) Uiso 1 1 d . . . C1 C 0.4051(10) 0.0842(8) 0.0416(7) 0.027(5) Uiso 1 1 d . . . C2 C 0.4715(10) 0.1012(8) 0.0504(7) 0.034(6) Uiso 1 1 d . . . H2A H 0.5026 0.0854 0.0725 0.040 Uiso 1 1 calc R . . C3 C 0.4867(12) 0.1421(9) 0.0244(7) 0.044(6) Uiso 1 1 d . . . H3A H 0.5295 0.1552 0.0297 0.053 Uiso 1 1 calc R . . C4 C 0.4423(10) 0.1648(8) -0.0090(7) 0.032(6) Uiso 1 1 d . . . H4A H 0.4560 0.1919 -0.0261 0.038 Uiso 1 1 calc R . . C5 C 0.3803(9) 0.1495(7) -0.0177(6) 0.025(5) Uiso 1 1 d . . . H5A H 0.3502 0.1661 -0.0401 0.030 Uiso 1 1 calc R . . C6 C 0.3615(10) 0.1082(8) 0.0071(7) 0.030(6) Uiso 1 1 d . . . C7 C 0.3158(9) 0.0430(8) 0.0393(6) 0.023(5) Uiso 1 1 d . . . C8 C 0.2701(10) 0.0018(8) 0.0477(7) 0.031(6) Uiso 1 1 d . . . C9 C 0.2162(10) -0.0130(9) 0.0167(7) 0.041(6) Uiso 1 1 d . . . H9A H 0.2056 0.0052 -0.0100 0.050 Uiso 1 1 calc R . . C10 C 0.1787(12) -0.0555(10) 0.0265(8) 0.056(7) Uiso 1 1 d . . . C11 C 0.1968(10) -0.0815(8) 0.0662(7) 0.033(6) Uiso 1 1 d . . . H11A H 0.1724 -0.1104 0.0740 0.040 Uiso 1 1 calc R . . C12 C 0.2511(9) -0.0635(7) 0.0932(6) 0.023(5) Uiso 1 1 d . . . C13 C 0.2740(9) -0.0871(8) 0.1348(6) 0.026(5) Uiso 1 1 d . . . C14 C 0.2948(10) -0.1430(8) 0.1912(7) 0.028(5) Uiso 1 1 d . . . C15 C 0.3036(9) -0.1851(8) 0.2198(6) 0.024(5) Uiso 1 1 d . . . H15A H 0.2901 -0.2206 0.2114 0.029 Uiso 1 1 calc R . . C16 C 0.3331(10) -0.1729(8) 0.2615(7) 0.032(6) Uiso 1 1 d . . . H16A H 0.3424 -0.2013 0.2817 0.039 Uiso 1 1 calc R . . C17 C 0.3503(10) -0.1186(8) 0.2755(7) 0.035(6) Uiso 1 1 d . . . C18 C 0.3415(9) -0.0785(7) 0.2458(6) 0.020(5) Uiso 1 1 d . . . H18A H 0.3531 -0.0426 0.2543 0.023 Uiso 1 1 calc R . . C19 C 0.3152(9) -0.0902(7) 0.2029(6) 0.020(5) Uiso 1 1 d . . . C20 C 0.3836(9) -0.1086(7) 0.3223(6) 0.019(5) Uiso 1 1 d . . . H20A H 0.3707 -0.1379 0.3399 0.023 Uiso 1 1 calc R . . H20B H 0.4303 -0.1121 0.3242 0.023 Uiso 1 1 calc R . . C21 C 0.3721(9) -0.0570(7) 0.3425(6) 0.021(5) Uiso 1 1 d . . . C22 C 0.4177(10) -0.0386(9) 0.3789(7) 0.037(6) Uiso 1 1 d . . . H22A H 0.4544 -0.0604 0.3885 0.044 Uiso 1 1 calc R . . C23 C 0.4131(10) 0.0080(8) 0.4012(7) 0.032(6) Uiso 1 1 d . . . H23A H 0.4448 0.0180 0.4254 0.038 Uiso 1 1 calc R . . C24 C 0.3580(9) 0.0406(7) 0.3860(6) 0.019(5) Uiso 1 1 d . . . C25 C 0.3093(8) 0.0235(7) 0.3517(6) 0.017(5) Uiso 1 1 d . . . C26 C 0.3162(9) -0.0243(7) 0.3294(6) 0.027(5) Uiso 1 1 d . . . H26A H 0.2838 -0.0349 0.3057 0.032 Uiso 1 1 calc R . . C27 C 0.2812(9) 0.0995(7) 0.3740(6) 0.020(5) Uiso 1 1 d . . . C28 C 0.2411(10) 0.1491(8) 0.3779(6) 0.027(5) Uiso 1 1 d . . . C29 C 0.2639(10) 0.1985(7) 0.3923(6) 0.022(5) Uiso 1 1 d . . . H29A H 0.3086 0.2058 0.3979 0.027 Uiso 1 1 calc R . . C30 C 0.2214(10) 0.2372(8) 0.3985(6) 0.029(6) Uiso 1 1 d . . . H30A H 0.2366 0.2715 0.4091 0.035 Uiso 1 1 calc R . . C31 C 0.1572(10) 0.2271(8) 0.3897(7) 0.034(6) Uiso 1 1 d . . . H31A H 0.1275 0.2529 0.3958 0.041 Uiso 1 1 calc R . . C32 C 0.1364(9) 0.1772(8) 0.3711(6) 0.026(5) Uiso 1 1 d . . . C33 C 0.0670(10) 0.1552(9) 0.3626(7) 0.032(6) Uiso 1 1 d . . . C34 C 0.0158(12) 0.2434(9) 0.3321(7) 0.047(7) Uiso 1 1 d . . . H34A H -0.0144 0.2656 0.3445 0.056 Uiso 1 1 calc R . . H34B H 0.0589 0.2595 0.3410 0.056 Uiso 1 1 calc R . . C35 C -0.0028(11) 0.2460(9) 0.2851(7) 0.044(6) Uiso 1 1 d . . . H35A H -0.0004 0.2833 0.2756 0.066 Uiso 1 1 calc R . . H35B H -0.0467 0.2327 0.2759 0.066 Uiso 1 1 calc R . . H35C H 0.0263 0.2236 0.2724 0.066 Uiso 1 1 calc R . . C36 C -0.0484(10) 0.1653(9) 0.3501(7) 0.038(6) Uiso 1 1 d . . . H36A H -0.0508 0.1283 0.3382 0.046 Uiso 1 1 calc R . . H36B H -0.0814 0.1873 0.3313 0.046 Uiso 1 1 calc R . . C37 C -0.0623(13) 0.1637(10) 0.3948(8) 0.064(8) Uiso 1 1 d . . . H37A H -0.1070 0.1532 0.3933 0.096 Uiso 1 1 calc R . . H37B H -0.0548 0.1994 0.4080 0.096 Uiso 1 1 calc R . . H37C H -0.0340 0.1374 0.4122 0.096 Uiso 1 1 calc R . . C38 C 0.2443(11) 0.0965(9) -0.0260(7) 0.048(7) Uiso 1 1 d . . . H38A H 0.2433 0.1358 -0.0310 0.057 Uiso 1 1 calc R . . H38B H 0.2065 0.0869 -0.0139 0.057 Uiso 1 1 calc R . . C39 C 0.2400(11) 0.0676(9) -0.0684(7) 0.050(7) Uiso 1 1 d . . . H39A H 0.1971 0.0727 -0.0861 0.075 Uiso 1 1 calc R . . H39B H 0.2480 0.0292 -0.0631 0.075 Uiso 1 1 calc R . . H39C H 0.2720 0.0824 -0.0833 0.075 Uiso 1 1 calc R . . C40 C 0.1075(17) -0.0485(14) -0.0481(11) 0.107(12) Uiso 1 1 d . . . H40A H 0.1467 -0.0382 -0.0583 0.129 Uiso 1 1 calc R . . H40B H 0.0816 -0.0736 -0.0688 0.129 Uiso 1 1 calc R . . C41 C 0.0705(18) -0.0016(15) -0.0396(13) 0.130(14) Uiso 1 1 d . . . H41A H 0.0551 0.0180 -0.0664 0.195 Uiso 1 1 calc R . . H41B H 0.0978 0.0221 -0.0190 0.195 Uiso 1 1 calc R . . H41C H 0.0339 -0.0135 -0.0277 0.195 Uiso 1 1 calc R . . C42 C 0.0853(18) -0.1217(14) 0.0064(12) 0.110(12) Uiso 1 1 d . . . H42A H 0.0782 -0.1200 0.0361 0.132 Uiso 1 1 calc R . . H42B H 0.0428 -0.1211 -0.0132 0.132 Uiso 1 1 calc R . . C43 C 0.118(2) -0.1738(19) 0.0004(16) 0.18(2) Uiso 1 1 d . . . H43A H 0.0882 -0.2037 0.0006 0.269 Uiso 1 1 calc R . . H43B H 0.1554 -0.1785 0.0237 0.269 Uiso 1 1 calc R . . H43C H 0.1319 -0.1732 -0.0271 0.269 Uiso 1 1 calc R . . C44 C 0.2516(9) -0.1875(8) 0.1202(7) 0.028(5) Uiso 1 1 d . . . H44A H 0.2847 -0.2155 0.1288 0.033 Uiso 1 1 calc R . . H44B H 0.2516 -0.1777 0.0901 0.033 Uiso 1 1 calc R . . C45 C 0.1847(9) -0.2117(8) 0.1226(7) 0.031(6) Uiso 1 1 d . . . H45A H 0.1691 -0.2337 0.0971 0.046 Uiso 1 1 calc R . . H45B H 0.1544 -0.1824 0.1239 0.046 Uiso 1 1 calc R . . H45C H 0.1888 -0.2341 0.1483 0.046 Uiso 1 1 calc R . . C46 C 0.3723(10) 0.1168(8) 0.4389(7) 0.033(6) Uiso 1 1 d . . . H46A H 0.3408 0.1400 0.4492 0.040 Uiso 1 1 calc R . . H46B H 0.3875 0.0896 0.4613 0.040 Uiso 1 1 calc R . . C47 C 0.4279(10) 0.1507(9) 0.4335(7) 0.041(6) Uiso 1 1 d . . . H47A H 0.4473 0.1672 0.4610 0.062 Uiso 1 1 calc R . . H47B H 0.4132 0.1790 0.4123 0.062 Uiso 1 1 calc R . . H47C H 0.4597 0.1282 0.4235 0.062 Uiso 1 1 calc R . . C48 C 0.4016(9) -0.1080(8) 0.0832(6) 0.024(5) Uiso 1 1 d . . . C49 C 0.3785(9) -0.0946(8) 0.0405(6) 0.027(5) Uiso 1 1 d . . . H49A H 0.3742 -0.0582 0.0314 0.033 Uiso 1 1 calc R . . C50 C 0.3618(10) -0.1369(8) 0.0114(7) 0.037(6) Uiso 1 1 d . . . H50A H 0.3480 -0.1295 -0.0183 0.045 Uiso 1 1 calc R . . C51 C 0.3656(11) -0.1902(9) 0.0262(8) 0.045(7) Uiso 1 1 d . . . H51A H 0.3502 -0.2176 0.0059 0.055 Uiso 1 1 calc R . . C52 C 0.3899(9) -0.2058(8) 0.0677(6) 0.027(5) Uiso 1 1 d . . . H52A H 0.3943 -0.2425 0.0762 0.033 Uiso 1 1 calc R . . C53 C 0.4079(9) -0.1626(7) 0.0967(6) 0.021(5) Uiso 1 1 d . . . C54 C 0.4416(9) -0.1110(8) 0.1525(6) 0.025(5) Uiso 1 1 d . . . C55 C 0.4711(9) -0.0899(7) 0.1955(6) 0.020(5) Uiso 1 1 d . . . C56 C 0.5201(9) -0.1188(8) 0.2222(6) 0.020(5) Uiso 1 1 d . . . H56A H 0.5333 -0.1531 0.2141 0.024 Uiso 1 1 calc R . . C57 C 0.5477(9) -0.0958(8) 0.2601(6) 0.025(5) Uiso 1 1 d . . . C58 C 0.5280(9) -0.0442(8) 0.2699(6) 0.023(5) Uiso 1 1 d . . . H58A H 0.5477 -0.0275 0.2961 0.028 Uiso 1 1 calc R . . C59 C 0.4806(9) -0.0179(8) 0.2421(6) 0.024(5) Uiso 1 1 d . . . C60 C 0.4497(8) 0.0331(7) 0.2511(6) 0.017(5) Uiso 1 1 d . . . C61 C 0.4190(10) 0.1026(8) 0.2844(7) 0.035(6) Uiso 1 1 d . . . C62 C 0.4083(9) 0.1437(7) 0.3130(6) 0.022(5) Uiso 1 1 d . . . H62A H 0.4325 0.1456 0.3414 0.027 Uiso 1 1 calc R . . C63 C 0.3603(9) 0.1816(8) 0.2975(6) 0.025(5) Uiso 1 1 d . . . H63A H 0.3535 0.2105 0.3155 0.030 Uiso 1 1 calc R . . C64 C 0.3226(9) 0.1782(7) 0.2568(6) 0.024(5) Uiso 1 1 d . . . C65 C 0.3344(9) 0.1376(7) 0.2293(7) 0.024(5) Uiso 1 1 d . . . H65A H 0.3099 0.1358 0.2009 0.029 Uiso 1 1 calc R . . C66 C 0.3821(9) 0.0995(7) 0.2432(6) 0.016(5) Uiso 1 1 d . . . C67 C 0.2681(9) 0.2176(8) 0.2421(7) 0.028(5) Uiso 1 1 d . . . H67A H 0.2699 0.2460 0.2641 0.034 Uiso 1 1 calc R . . H67B H 0.2741 0.2351 0.2153 0.034 Uiso 1 1 calc R . . C68 C 0.2043(9) 0.1919(8) 0.2346(6) 0.025(5) Uiso 1 1 d . . . C69 C 0.1577(10) 0.2081(9) 0.1983(7) 0.040(6) Uiso 1 1 d . . . H69A H 0.1687 0.2355 0.1803 0.049 Uiso 1 1 calc R . . C70 C 0.0964(11) 0.1857(9) 0.1878(8) 0.043(6) Uiso 1 1 d . . . H70A H 0.0666 0.1954 0.1626 0.052 Uiso 1 1 calc R . . C71 C 0.0815(10) 0.1470(8) 0.2176(7) 0.030(6) Uiso 1 1 d . . . C72 C 0.1276(10) 0.1307(8) 0.2540(7) 0.034(6) Uiso 1 1 d . . . C73 C 0.1892(9) 0.1548(7) 0.2624(6) 0.023(5) Uiso 1 1 d . . . H73A H 0.2198 0.1451 0.2873 0.027 Uiso 1 1 calc R . . C74 C 0.0375(10) 0.0876(8) 0.2556(7) 0.032(6) Uiso 1 1 d . . . C75 C -0.0059(10) 0.0527(8) 0.2724(7) 0.032(6) Uiso 1 1 d . . . C76 C -0.0740(11) 0.0567(9) 0.2621(8) 0.046(7) Uiso 1 1 d . . . H76A H -0.0943 0.0809 0.2405 0.055 Uiso 1 1 calc R . . C77 C -0.1089(12) 0.0261(9) 0.2831(7) 0.047(7) Uiso 1 1 d . . . H77A H -0.1543 0.0290 0.2762 0.056 Uiso 1 1 calc R . . C78 C -0.0813(11) -0.0089(9) 0.3140(7) 0.041(6) Uiso 1 1 d . . . H78A H -0.1063 -0.0307 0.3288 0.050 Uiso 1 1 calc R . . C79 C -0.0146(10) -0.0117(8) 0.3230(6) 0.030(5) Uiso 1 1 d . . . C80 C 0.0229(9) -0.0425(8) 0.3603(6) 0.029(5) Uiso 1 1 d . . . C81 C -0.0324(11) -0.1290(8) 0.3404(7) 0.041(6) Uiso 1 1 d . . . H81A H -0.0565 -0.1071 0.3166 0.049 Uiso 1 1 calc R . . H81B H -0.0638 -0.1446 0.3560 0.049 Uiso 1 1 calc R . . C82 C 0.0000(11) -0.1748(9) 0.3215(7) 0.044(6) Uiso 1 1 d . . . H82A H -0.0326 -0.1999 0.3068 0.066 Uiso 1 1 calc R . . H82B H 0.0293 -0.1936 0.3445 0.066 Uiso 1 1 calc R . . H82C H 0.0241 -0.1603 0.3010 0.066 Uiso 1 1 calc R . . C83 C 0.0451(11) -0.1155(9) 0.4092(7) 0.039(6) Uiso 1 1 d . . . H83A H 0.0908 -0.1052 0.4135 0.047 Uiso 1 1 calc R . . H83B H 0.0422 -0.1552 0.4084 0.047 Uiso 1 1 calc R . . C84 C 0.0158(12) -0.0933(10) 0.4467(8) 0.058(7) Uiso 1 1 d . . . H84A H 0.0438 -0.1027 0.4741 0.087 Uiso 1 1 calc R . . H84B H -0.0267 -0.1092 0.4454 0.087 Uiso 1 1 calc R . . H84C H 0.0118 -0.0541 0.4443 0.087 Uiso 1 1 calc R . . C85 C 0.4356(10) -0.2107(8) 0.1663(7) 0.032(6) Uiso 1 1 d . . . H85A H 0.3952 -0.2311 0.1579 0.038 Uiso 1 1 calc R . . H85B H 0.4396 -0.1999 0.1967 0.038 Uiso 1 1 calc R . . C86 C 0.4909(10) -0.2479(8) 0.1632(7) 0.034(6) Uiso 1 1 d . . . H86A H 0.4852 -0.2823 0.1769 0.051 Uiso 1 1 calc R . . H86B H 0.5313 -0.2314 0.1777 0.051 Uiso 1 1 calc R . . H86C H 0.4920 -0.2540 0.1330 0.051 Uiso 1 1 calc R . . C87 C 0.6213(10) -0.1748(7) 0.2794(7) 0.027(5) Uiso 1 1 d . . . H87A H 0.6664 -0.1789 0.2946 0.033 Uiso 1 1 calc R . . H87B H 0.6204 -0.1774 0.2482 0.033 Uiso 1 1 calc R . . C88 C 0.5826(12) -0.2196(10) 0.2921(8) 0.058(7) Uiso 1 1 d . . . H88A H 0.6022 -0.2541 0.2873 0.087 Uiso 1 1 calc R . . H88B H 0.5390 -0.2181 0.2749 0.087 Uiso 1 1 calc R . . H88C H 0.5812 -0.2161 0.3225 0.087 Uiso 1 1 calc R . . C89 C 0.6298(11) -0.0960(9) 0.3298(7) 0.046(7) Uiso 1 1 d . . . H89A H 0.6489 -0.1247 0.3499 0.055 Uiso 1 1 calc R . . H89B H 0.5973 -0.0772 0.3424 0.055 Uiso 1 1 calc R . . C90 C 0.6810(11) -0.0570(9) 0.3247(8) 0.053(7) Uiso 1 1 d . . . H90A H 0.7060 -0.0472 0.3530 0.079 Uiso 1 1 calc R . . H90B H 0.6613 -0.0246 0.3101 0.079 Uiso 1 1 calc R . . H90C H 0.7093 -0.0735 0.3076 0.079 Uiso 1 1 calc R . . C91 C 0.5053(10) 0.0505(9) 0.3303(7) 0.036(6) Uiso 1 1 d . . . H91A H 0.5091 0.0113 0.3356 0.043 Uiso 1 1 calc R . . H91B H 0.4881 0.0671 0.3538 0.043 Uiso 1 1 calc R . . C92 C 0.5730(12) 0.0743(10) 0.3300(9) 0.065(8) Uiso 1 1 d . . . H92A H 0.5976 0.0768 0.3595 0.097 Uiso 1 1 calc R . . H92B H 0.5684 0.1102 0.3171 0.097 Uiso 1 1 calc R . . H92C H 0.5956 0.0508 0.3133 0.097 Uiso 1 1 calc R . . C93 C -0.0288(12) 0.1176(10) 0.1820(8) 0.057(7) Uiso 1 1 d . . . H93A H -0.0128 0.1170 0.1549 0.068 Uiso 1 1 calc R . . H93B H -0.0541 0.0844 0.1832 0.068 Uiso 1 1 calc R . . C94 C -0.0710(11) 0.1644(9) 0.1815(8) 0.048(7) Uiso 1 1 d . . . H94A H -0.1142 0.1552 0.1660 0.072 Uiso 1 1 calc R . . H94B H -0.0545 0.1946 0.1672 0.072 Uiso 1 1 calc R . . H94C H -0.0724 0.1745 0.2110 0.072 Uiso 1 1 calc R . . C95 C 0.5564(9) 0.0367(8) 0.1706(6) 0.025(5) Uiso 1 1 d . . . C96 C 0.5821(9) -0.0155(8) 0.1708(6) 0.027(5) Uiso 1 1 d . . . H96A H 0.5576 -0.0442 0.1561 0.032 Uiso 1 1 calc R . . C97 C 0.6439(11) -0.0237(9) 0.1931(7) 0.045(6) Uiso 1 1 d . . . H97A H 0.6624 -0.0586 0.1938 0.054 Uiso 1 1 calc R . . C98 C 0.6792(11) 0.0180(9) 0.2143(7) 0.044(6) Uiso 1 1 d . . . H98A H 0.7207 0.0103 0.2306 0.053 Uiso 1 1 calc R . . C99 C 0.6571(10) 0.0717(9) 0.2132(7) 0.037(6) Uiso 1 1 d . . . H99A H 0.6832 0.1002 0.2268 0.045 Uiso 1 1 calc R . . C100 C 0.5927(10) 0.0802(8) 0.1902(6) 0.026(5) Uiso 1 1 d . . . C101 C 0.4976(9) 0.1087(7) 0.1578(6) 0.020(5) Uiso 1 1 d . . . C102 C 0.4448(9) 0.1434(7) 0.1380(6) 0.021(5) Uiso 1 1 d . . . C103 C 0.4522(10) 0.1925(7) 0.1190(6) 0.024(5) Uiso 1 1 d . . . H10A H 0.4939 0.2068 0.1205 0.029 Uiso 1 1 calc R . . C104 C 0.3994(10) 0.2206(8) 0.0979(7) 0.034(6) Uiso 1 1 d . . . C105 C 0.3392(10) 0.2002(8) 0.0978(7) 0.034(6) Uiso 1 1 d . . . H10B H 0.3020 0.2198 0.0849 0.041 Uiso 1 1 calc R . . C106 C 0.3340(9) 0.1507(7) 0.1169(6) 0.020(5) Uiso 1 1 d . . . C107 C 0.2737(10) 0.1221(8) 0.1162(7) 0.028(5) Uiso 1 1 d . . . C108 C 0.1696(11) 0.1031(9) 0.1075(7) 0.042(6) Uiso 1 1 d . . . C109 C 0.1003(13) 0.1037(11) 0.0977(9) 0.070(8) Uiso 1 1 d . . . H10C H 0.0761 0.1324 0.0827 0.084 Uiso 1 1 calc R . . C110 C 0.0732(12) 0.0606(9) 0.1115(7) 0.049(7) Uiso 1 1 d . . . H11B H 0.0278 0.0579 0.1046 0.059 Uiso 1 1 calc R . . C111 C 0.1081(10) 0.0183(8) 0.1360(7) 0.034(6) Uiso 1 1 d . . . C112 C 0.1744(9) 0.0199(8) 0.1456(6) 0.029(5) Uiso 1 1 d . . . H11C H 0.1983 -0.0077 0.1622 0.035 Uiso 1 1 calc R . . C113 C 0.2055(10) 0.0625(8) 0.1303(6) 0.027(5) Uiso 1 1 d . . . C114 C 0.0676(10) -0.0263(8) 0.1495(7) 0.039(6) Uiso 1 1 d . . . H11D H 0.0566 -0.0523 0.1256 0.047 Uiso 1 1 calc R . . H11E H 0.0271 -0.0105 0.1544 0.047 Uiso 1 1 calc R . . C115 C 0.0994(9) -0.0571(8) 0.1900(6) 0.028(5) Uiso 1 1 d . . . C116 C 0.1129(10) -0.1137(8) 0.1885(7) 0.036(6) Uiso 1 1 d . . . H11F H 0.1002 -0.1317 0.1619 0.044 Uiso 1 1 calc R . . C117 C 0.1427(10) -0.1432(8) 0.2230(6) 0.030(6) Uiso 1 1 d . . . H11G H 0.1527 -0.1802 0.2208 0.036 Uiso 1 1 calc R . . C118 C 0.1572(9) -0.1156(7) 0.2609(6) 0.021(5) Uiso 1 1 d . . . C119 C 0.1413(9) -0.0622(8) 0.2656(7) 0.027(5) Uiso 1 1 d . . . C120 C 0.1139(9) -0.0324(8) 0.2293(6) 0.024(5) Uiso 1 1 d . . . H12A H 0.1054 0.0048 0.2318 0.028 Uiso 1 1 calc R . . C121 C 0.1848(9) -0.0899(7) 0.3290(6) 0.015(5) Uiso 1 1 d . . . C122 C 0.2132(10) -0.0885(8) 0.3746(7) 0.029(5) Uiso 1 1 d . . . C123 C 0.2521(12) -0.1276(10) 0.3980(8) 0.054(7) Uiso 1 1 d . . . H12B H 0.2623 -0.1596 0.3845 0.065 Uiso 1 1 calc R . . C124 C 0.2761(12) -0.1190(10) 0.4419(8) 0.057(7) Uiso 1 1 d . . . H12C H 0.3032 -0.1446 0.4589 0.069 Uiso 1 1 calc R . . C125 C 0.2587(12) -0.0723(10) 0.4593(9) 0.055(7) Uiso 1 1 d . . . H12D H 0.2752 -0.0653 0.4888 0.066 Uiso 1 1 calc R . . C126 C 0.2189(10) -0.0354(8) 0.4361(7) 0.031(6) Uiso 1 1 d . . . C127 C 0.1979(9) 0.0166(8) 0.4516(7) 0.029(5) Uiso 1 1 d . . . C128 C 0.1858(13) -0.0174(11) 0.5225(9) 0.073(8) Uiso 1 1 d . . . H12E H 0.2274 -0.0170 0.5430 0.088 Uiso 1 1 calc R . . H12F H 0.1815 -0.0528 0.5081 0.088 Uiso 1 1 calc R . . C129 C 0.1336(16) -0.0115(14) 0.5468(11) 0.112(12) Uiso 1 1 d . . . H12G H 0.1206 -0.0471 0.5550 0.168 Uiso 1 1 calc R . . H12H H 0.0969 0.0065 0.5288 0.168 Uiso 1 1 calc R . . H12I H 0.1490 0.0101 0.5726 0.168 Uiso 1 1 calc R . . C130 C 0.1781(14) 0.0795(11) 0.5002(10) 0.078(9) Uiso 1 1 d . . . H13A H 0.2069 0.1021 0.4868 0.093 Uiso 1 1 calc R . . H13B H 0.1908 0.0841 0.5316 0.093 Uiso 1 1 calc R . . C131 C 0.1088(18) 0.0995(15) 0.4853(13) 0.130(14) Uiso 1 1 d . . . H13C H 0.1092 0.1355 0.4728 0.195 Uiso 1 1 calc R . . H13D H 0.0877 0.1010 0.5099 0.195 Uiso 1 1 calc R . . H13E H 0.0854 0.0747 0.4638 0.195 Uiso 1 1 calc R . . C132 C 0.5775(10) 0.1780(8) 0.1998(6) 0.028(5) Uiso 1 1 d . . . H13F H 0.6227 0.1841 0.1981 0.034 Uiso 1 1 calc R . . H13G H 0.5514 0.2065 0.1828 0.034 Uiso 1 1 calc R . . C133 C 0.5712(12) 0.1823(10) 0.2443(8) 0.057(7) Uiso 1 1 d . . . H13H H 0.5799 0.2194 0.2542 0.085 Uiso 1 1 calc R . . H13I H 0.6018 0.1580 0.2620 0.085 Uiso 1 1 calc R . . H13J H 0.5275 0.1724 0.2467 0.085 Uiso 1 1 calc R . . C134 C 0.4690(12) 0.2895(10) 0.0681(8) 0.056(7) Uiso 1 1 d . . . H13K H 0.4981 0.2594 0.0651 0.067 Uiso 1 1 calc R . . H13L H 0.4624 0.3117 0.0418 0.067 Uiso 1 1 calc R . . C135 C 0.4940(13) 0.3206(10) 0.1042(8) 0.063(8) Uiso 1 1 d . . . H13M H 0.5324 0.3395 0.0997 0.095 Uiso 1 1 calc R . . H13N H 0.5052 0.2971 0.1294 0.095 Uiso 1 1 calc R . . H13O H 0.4619 0.3468 0.1090 0.095 Uiso 1 1 calc R . . C136 C 0.3492(11) 0.3017(9) 0.0557(7) 0.046(7) Uiso 1 1 d . . . H13P H 0.3160 0.3007 0.0733 0.055 Uiso 1 1 calc R . . H13Q H 0.3632 0.3395 0.0543 0.055 Uiso 1 1 calc R . . C137 C 0.3211(13) 0.2829(11) 0.0120(9) 0.073(9) Uiso 1 1 d . . . H13R H 0.3161 0.3135 -0.0079 0.110 Uiso 1 1 calc R . . H13S H 0.2792 0.2667 0.0117 0.110 Uiso 1 1 calc R . . H13T H 0.3495 0.2561 0.0030 0.110 Uiso 1 1 calc R . . C138 C 0.1887(15) 0.2008(11) 0.0867(9) 0.078(9) Uiso 1 1 d . . . H13U H 0.1476 0.2083 0.0954 0.093 Uiso 1 1 calc R . . H13V H 0.2204 0.2281 0.1000 0.093 Uiso 1 1 calc R . . C139 C 0.1804(16) 0.2032(13) 0.0410(11) 0.104(11) Uiso 1 1 d . . . H13W H 0.1643 0.2388 0.0309 0.155 Uiso 1 1 calc R . . H13X H 0.1495 0.1756 0.0281 0.155 Uiso 1 1 calc R . . H13Y H 0.2215 0.1967 0.0327 0.155 Uiso 1 1 calc R . . C140 C 0.2081(11) -0.1894(8) 0.3109(7) 0.042(6) Uiso 1 1 d . . . H14A H 0.2131 -0.2063 0.2837 0.051 Uiso 1 1 calc R . . H14B H 0.2509 -0.1882 0.3301 0.051 Uiso 1 1 calc R . . C141 C 0.1653(12) -0.2239(10) 0.3311(8) 0.062(8) Uiso 1 1 d . . . H14C H 0.1824 -0.2606 0.3343 0.093 Uiso 1 1 calc R . . H14D H 0.1223 -0.2244 0.3129 0.093 Uiso 1 1 calc R . . H14E H 0.1630 -0.2094 0.3594 0.093 Uiso 1 1 calc R . . Cl1 Cl 0.3691(2) 0.1738(2) -0.13500(16) 0.0277(13) Uani 1 1 d . . . O4 O 0.3827(7) 0.2230(5) -0.1109(4) 0.037(4) Uiso 1 1 d . . . O5 O 0.3181(8) 0.1459(7) -0.1219(6) 0.064(5) Uiso 1 1 d . . . O6 O 0.4252(8) 0.1402(6) -0.1278(5) 0.052(4) Uiso 1 1 d . . . O7 O 0.3498(7) 0.1862(6) -0.1798(5) 0.049(4) Uiso 1 1 d . . . Cl2 Cl 0.3519(3) -0.2586(3) 0.4040(2) 0.059(2) Uani 1 1 d . . . O8 O 0.3898(8) -0.3067(6) 0.4044(5) 0.056(5) Uiso 1 1 d . . . O9 O 0.2910(11) -0.2702(8) 0.4107(7) 0.094(7) Uiso 1 1 d . . . O10 O 0.3523(8) -0.2306(7) 0.3652(6) 0.068(5) Uiso 1 1 d . . . O11 O 0.3811(10) -0.2215(8) 0.4398(7) 0.086(6) Uiso 1 1 d . . . Cl3 Cl 0.7862(3) 0.1763(3) 0.2663(2) 0.058(2) Uani 1 1 d . . . O12 O 0.7278(15) 0.1913(12) 0.2521(10) 0.153(11) Uiso 1 1 d . . . O13 O 0.8294(9) 0.2195(7) 0.2762(6) 0.068(5) Uiso 1 1 d . . . O14 O 0.8066(13) 0.1348(11) 0.2443(9) 0.134(9) Uiso 1 1 d . . . O15 O 0.7968(16) 0.1411(13) 0.3027(11) 0.167(12) Uiso 1 1 d . . . Cl4 Cl 0.1847(3) 0.3446(3) 0.1131(2) 0.061(2) Uani 1 1 d . . . O16 O 0.1296(13) 0.3113(10) 0.1066(8) 0.127(9) Uiso 1 1 d . . . O17 O 0.1695(9) 0.3980(8) 0.1193(6) 0.069(5) Uiso 1 1 d . . . O18 O 0.2270(11) 0.3210(9) 0.1472(7) 0.100(7) Uiso 1 1 d . . . O19 O 0.2083(15) 0.3354(12) 0.0745(11) 0.163(11) Uiso 1 1 d . . . Cl5 Cl 0.6106(4) -0.0275(3) 0.4505(2) 0.0627(19) Uani 1 1 d . . . O20 O 0.6496(13) -0.0160(11) 0.4914(9) 0.142(9) Uiso 1 1 d . . . O21 O 0.5690(18) -0.0727(15) 0.4581(12) 0.195(14) Uiso 1 1 d . . . O22 O 0.575(2) 0.013(2) 0.4330(15) 0.26(2) Uiso 1 1 d . . . O23 O 0.656(3) -0.053(2) 0.4340(17) 0.29(2) Uiso 1 1 d . . . Cl6 Cl -0.0477(4) -0.1623(3) 0.0670(2) 0.067(2) Uani 1 1 d . . . O24 O -0.0566(10) -0.1386(8) 0.0251(7) 0.096(7) Uiso 1 1 d . . . O25 O 0.0108(12) -0.1452(9) 0.0923(8) 0.113(8) Uiso 1 1 d . . . O26 O -0.0455(9) -0.2211(8) 0.0633(6) 0.085(6) Uiso 1 1 d . . . O27 O -0.0970(13) -0.1507(10) 0.0886(9) 0.132(9) Uiso 1 1 d . . . O28 O -0.0943(7) -0.1105(6) 0.2397(5) 0.049(4) Uiso 1 1 d . . . C142 C -0.0488(11) -0.0929(9) 0.2144(8) 0.051(7) Uiso 1 1 d . . . H14F H -0.0085 -0.0828 0.2336 0.077 Uiso 1 1 calc R . . H14G H -0.0662 -0.0618 0.1970 0.077 Uiso 1 1 calc R . . H14H H -0.0409 -0.1223 0.1956 0.077 Uiso 1 1 calc R . . C143 C -0.1612(11) -0.1234(9) 0.2157(8) 0.047(7) Uiso 1 1 d . . . C144 C -0.1604(12) -0.1746(9) 0.1915(8) 0.058(7) Uiso 1 1 d . . . H14I H -0.1510 -0.2047 0.2116 0.087 Uiso 1 1 calc R . . H14J H -0.1273 -0.1726 0.1742 0.087 Uiso 1 1 calc R . . H14K H -0.2023 -0.1802 0.1726 0.087 Uiso 1 1 calc R . . C145 C -0.1964(13) -0.1285(11) 0.2514(9) 0.067(8) Uiso 1 1 d . . . H14L H -0.1868 -0.0973 0.2705 0.101 Uiso 1 1 calc R . . H14M H -0.1829 -0.1615 0.2676 0.101 Uiso 1 1 calc R . . H14N H -0.2425 -0.1300 0.2397 0.101 Uiso 1 1 calc R . . C146 C -0.1847(13) -0.0747(10) 0.1883(9) 0.071(8) Uiso 1 1 d . . . H14O H -0.1805 -0.0425 0.2064 0.106 Uiso 1 1 calc R . . H14P H -0.2297 -0.0798 0.1746 0.106 Uiso 1 1 calc R . . H14Q H -0.1590 -0.0704 0.1663 0.106 Uiso 1 1 calc R . . N31 N 0.3681(10) -0.0187(9) -0.0482(7) 0.062(6) Uiso 1 1 d . . . C147 C 0.4662(10) 0.0382(9) -0.0574(7) 0.039(6) Uiso 1 1 d . . . H14R H 0.4909 0.0189 -0.0755 0.058 Uiso 1 1 calc R . . H14S H 0.4931 0.0440 -0.0290 0.058 Uiso 1 1 calc R . . H14T H 0.4524 0.0730 -0.0705 0.058 Uiso 1 1 calc R . . C148 C 0.4103(11) 0.0065(9) -0.0535(7) 0.038(6) Uiso 1 1 d . . . N32 N -0.1625(16) 0.0490(13) 0.1465(10) 0.128(11) Uiso 1 1 d . . . C149 C -0.2687(16) 0.0995(13) 0.1259(11) 0.096(11) Uiso 1 1 d . . . H14U H -0.2798 0.1007 0.0946 0.144 Uiso 1 1 calc R . . H14V H -0.2643 0.1363 0.1372 0.144 Uiso 1 1 calc R . . H14Z H -0.3025 0.0808 0.1369 0.144 Uiso 1 1 calc R . . C150 C -0.212(2) 0.0726(15) 0.1387(12) 0.108(12) Uiso 1 1 d . . . N33 N 0.6124(19) 0.1480(15) 0.4479(14) 0.161(15) Uiso 1 1 d . . . C151 C 0.5631(18) 0.0984(15) 0.5094(12) 0.118(13) Uiso 1 1 d . . . H15B H 0.5745 0.1143 0.5381 0.177 Uiso 1 1 calc R . . H15C H 0.5800 0.0617 0.5101 0.177 Uiso 1 1 calc R . . H15D H 0.5164 0.0976 0.5001 0.177 Uiso 1 1 calc R . . C152 C 0.592(2) 0.1327(16) 0.4776(14) 0.121(14) Uiso 1 1 d . . . N34 N 0.6803(18) 0.1912(15) 0.3644(12) 0.146(13) Uiso 1 1 d . . . C153 C 0.742(2) 0.100(2) 0.3822(16) 0.18(2) Uiso 1 1 d . . . H15F H 0.7815 0.0996 0.4040 0.266 Uiso 1 1 calc R . . H15G H 0.7515 0.0915 0.3542 0.266 Uiso 1 1 calc R . . H15H H 0.7122 0.0729 0.3894 0.266 Uiso 1 1 calc R . . C154 C 0.711(3) 0.155(2) 0.3807(16) 0.159(18) Uiso 1 1 d . . . N35 N 0.147(2) -0.1596(19) 0.5068(15) 0.192(19) Uiso 1 1 d . . . C155 C 0.245(2) -0.2188(17) 0.5113(14) 0.147(16) Uiso 1 1 d . . . H15J H 0.2698 -0.2044 0.4911 0.221 Uiso 1 1 calc R . . H15K H 0.2344 -0.2566 0.5044 0.221 Uiso 1 1 calc R . . H15L H 0.2707 -0.2163 0.5405 0.221 Uiso 1 1 calc R . . C156 C 0.184(2) -0.1868(19) 0.5082(15) 0.133(16) Uiso 1 1 d . . . N36 N -0.0093(11) 0.2173(9) 0.0902(8) 0.069(7) Uiso 1 1 d . . . C157 C 0.0165(13) 0.2699(11) 0.0270(9) 0.073(9) Uiso 1 1 d . . . H15E H 0.0181 0.2448 0.0036 0.109 Uiso 1 1 calc R . . H15I H 0.0579 0.2881 0.0354 0.109 Uiso 1 1 calc R . . H15M H -0.0171 0.2966 0.0175 0.109 Uiso 1 1 calc R . . C158 C 0.0031(11) 0.2415(9) 0.0622(8) 0.047(7) Uiso 1 1 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 Nd1 0.0166(7) 0.0232(7) 0.0161(7) -0.0003(5) 0.0021(5) 0.0005(5) Nd2 0.0198(7) 0.0292(7) 0.0274(8) -0.0037(6) 0.0043(6) -0.0033(5) Cl1 0.027(3) 0.036(3) 0.020(3) 0.008(3) 0.003(3) -0.003(3) Cl2 0.027(4) 0.071(5) 0.079(5) 0.045(4) 0.014(4) 0.007(3) Cl3 0.030(4) 0.047(4) 0.088(6) -0.013(4) -0.011(4) -0.001(3) Cl4 0.025(4) 0.121(7) 0.036(4) 0.020(4) 0.005(3) 0.002(4) Cl5 0.067(5) 0.067(5) 0.051(5) -0.002(4) 0.005(4) 0.005(4) Cl6 0.072(5) 0.085(6) 0.038(4) 0.015(4) 0.001(4) -0.019(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nd1 N3 2.558(15) . ? Nd1 N13 2.604(14) . ? Nd1 N23 2.605(14) . ? Nd1 N21 2.622(15) . ? Nd1 N14 2.637(15) . ? Nd1 N4 2.641(15) . ? Nd1 N11 2.668(15) . ? Nd1 N24 2.682(15) . ? Nd1 N1 2.688(15) . ? Nd2 O2 2.422(13) . ? Nd2 O3 2.434(14) . ? Nd2 O1 2.455(13) . ? Nd2 N8 2.618(16) . ? Nd2 N26 2.648(15) . ? Nd2 N16 2.665(16) . ? Nd2 N18 2.675(15) . ? Nd2 N28 2.707(16) . ? Nd2 N6 2.710(15) . ? O1 C33 1.24(2) . ? O2 C80 1.29(2) . ? O3 C127 1.27(2) . ? N1 C7 1.29(2) . ? N1 C1 1.40(2) . ? N2 C6 1.38(2) . ? N2 C7 1.44(2) . ? N2 C38 1.50(3) . ? N3 C8 1.33(2) . ? N3 C12 1.36(2) . ? N4 C13 1.36(2) . ? N4 C19 1.38(2) . ? N5 C13 1.39(2) . ? N5 C14 1.40(2) . ? N5 C44 1.46(2) . ? N6 C27 1.33(2) . ? N6 C25 1.37(2) . ? N7 C24 1.35(2) . ? N7 C27 1.36(2) . ? N7 C46 1.50(2) . ? N8 C32 1.32(2) . ? N8 C28 1.34(2) . ? N9 C33 1.35(2) . ? N9 C34 1.48(3) . ? N9 C36 1.51(3) . ? N10 C10 1.40(3) . ? N10 C42 1.53(4) . ? N10 C40 1.55(4) . ? N11 C54 1.37(2) . ? N11 C48 1.40(2) . ? N12 C54 1.33(2) . ? N12 C53 1.37(2) . ? N12 C85 1.46(2) . ? N13 C59 1.37(2) . ? N13 C55 1.39(2) . ? N14 C60 1.35(2) . ? N14 C66 1.40(2) . ? N15 C61 1.37(2) . ? N15 C60 1.38(2) . ? N15 C91 1.46(2) . ? N16 C74 1.35(2) . ? N16 C72 1.39(2) . ? N17 C74 1.37(2) . ? N17 C71 1.38(2) . ? N17 C93 1.50(3) . ? N18 C79 1.31(2) . ? N18 C75 1.35(2) . ? N19 C80 1.34(2) . ? N19 C83 1.44(3) . ? N19 C81 1.46(3) . ? N20 C57 1.41(3) . ? N20 C87 1.48(2) . ? N20 C89 1.48(3) . ? N21 C101 1.33(2) . ? N21 C95 1.43(2) . ? N22 C100 1.36(2) . ? N22 C101 1.40(2) . ? N22 C132 1.46(2) . ? N23 C102 1.35(2) . ? N23 C106 1.38(2) . ? N24 C107 1.33(2) . ? N24 C113 1.39(2) . ? N25 C107 1.40(3) . ? N25 C108 1.41(3) . ? N25 C138 1.55(3) . ? N26 C121 1.29(2) . ? N26 C119 1.39(2) . ? N27 C121 1.38(2) . ? N27 C118 1.39(2) . ? N27 C140 1.49(3) . ? N28 C122 1.33(2) . ? N28 C126 1.34(2) . ? N29 C127 1.31(2) . ? N29 C130 1.41(3) . ? N29 C128 1.48(3) . ? N30 C104 1.39(3) . ? N30 C136 1.48(3) . ? N30 C134 1.54(3) . ? C1 C6 1.42(3) . ? C1 C2 1.45(3) . ? C2 C3 1.39(3) . ? C2 H2A 0.9500 . ? C3 C4 1.39(3) . ? C3 H3A 0.9500 . ? C4 C5 1.35(3) . ? C4 H4A 0.9500 . ? C5 C6 1.40(3) . ? C5 H5A 0.9500 . ? C7 C8 1.48(3) . ? C8 C9 1.40(3) . ? C9 C10 1.40(3) . ? C9 H9A 0.9500 . ? C10 C11 1.40(3) . ? C11 C12 1.37(3) . ? C11 H11A 0.9500 . ? C12 C13 1.44(3) . ? C14 C15 1.38(3) . ? C14 C19 1.41(3) . ? C15 C16 1.38(3) . ? C15 H15A 0.9500 . ? C16 C17 1.45(3) . ? C16 H16A 0.9500 . ? C17 C18 1.36(3) . ? C17 C20 1.54(3) . ? C18 C19 1.40(3) . ? C18 H18A 0.9500 . ? C20 C21 1.48(2) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.43(3) . ? C21 C26 1.43(3) . ? C22 C23 1.37(3) . ? C22 H22A 0.9500 . ? C23 C24 1.43(3) . ? C23 H23A 0.9500 . ? C24 C25 1.41(2) . ? C25 C26 1.41(3) . ? C26 H26A 0.9500 . ? C27 C28 1.52(3) . ? C28 C29 1.37(3) . ? C29 C30 1.36(3) . ? C29 H29A 0.9500 . ? C30 C31 1.36(3) . ? C30 H30A 0.9500 . ? C31 C32 1.41(3) . ? C31 H31A 0.9500 . ? C32 C33 1.55(3) . ? C34 C35 1.47(3) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.51(3) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.51(3) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.46(4) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.50(5) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.56(3) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.49(3) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C49 1.39(3) . ? C48 C53 1.42(3) . ? C49 C50 1.40(3) . ? C49 H49A 0.9500 . ? C50 C51 1.40(3) . ? C50 H50A 0.9500 . ? C51 C52 1.38(3) . ? C51 H51A 0.9500 . ? C52 C53 1.42(3) . ? C52 H52A 0.9500 . ? C54 C55 1.48(3) . ? C55 C56 1.40(3) . ? C56 C57 1.36(3) . ? C56 H56A 0.9500 . ? C57 C58 1.41(3) . ? C58 C59 1.37(3) . ? C58 H58A 0.9500 . ? C59 C60 1.48(3) . ? C61 C66 1.39(3) . ? C61 C62 1.42(3) . ? C62 C63 1.40(3) . ? C62 H62A 0.9500 . ? C63 C64 1.38(3) . ? C63 H63A 0.9500 . ? C64 C65 1.39(3) . ? C64 C67 1.52(3) . ? C65 C66 1.39(3) . ? C65 H65A 0.9500 . ? C67 C68 1.48(3) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C73 1.36(3) . ? C68 C69 1.42(3) . ? C69 C70 1.40(3) . ? C69 H69A 0.9500 . ? C70 C71 1.43(3) . ? C70 H70A 0.9500 . ? C71 C72 1.42(3) . ? C72 C73 1.42(3) . ? C73 H73A 0.9500 . ? C74 C75 1.45(3) . ? C75 C76 1.42(3) . ? C76 C77 1.34(3) . ? C76 H76A 0.9500 . ? C77 C78 1.36(3) . ? C77 H77A 0.9500 . ? C78 C79 1.39(3) . ? C78 H78A 0.9500 . ? C79 C80 1.50(3) . ? C81 C82 1.52(3) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 C84 1.56(3) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 C86 1.52(3) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C88 1.49(3) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 C90 1.49(3) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 C92 1.56(3) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 C94 1.47(3) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 C100 1.40(3) . ? C95 C96 1.41(3) . ? C96 C97 1.38(3) . ? C96 H96A 0.9500 . ? C97 C98 1.37(3) . ? C97 H97A 0.9500 . ? C98 C99 1.41(3) . ? C98 H98A 0.9500 . ? C99 C100 1.43(3) . ? C99 H99A 0.9500 . ? C101 C102 1.46(3) . ? C102 C103 1.38(3) . ? C103 C104 1.38(3) . ? C103 H10A 0.9500 . ? C104 C105 1.38(3) . ? C105 C106 1.39(3) . ? C105 H10B 0.9500 . ? C106 C107 1.46(3) . ? C108 C113 1.38(3) . ? C108 C109 1.45(3) . ? C109 C110 1.33(3) . ? C109 H10C 0.9500 . ? C110 C111 1.43(3) . ? C110 H11B 0.9500 . ? C111 C112 1.39(3) . ? C111 C114 1.52(3) . ? C112 C113 1.39(3) . ? C112 H11C 0.9500 . ? C114 C115 1.53(3) . ? C114 H11D 0.9900 . ? C114 H11E 0.9900 . ? C115 C120 1.37(3) . ? C115 C116 1.44(3) . ? C116 C117 1.37(3) . ? C116 H11F 0.9500 . ? C117 C118 1.37(3) . ? C117 H11G 0.9500 . ? C118 C119 1.39(3) . ? C119 C120 1.40(3) . ? C120 H12A 0.9500 . ? C121 C122 1.46(3) . ? C122 C123 1.39(3) . ? C123 C124 1.41(3) . ? C123 H12B 0.9500 . ? C124 C125 1.37(3) . ? C124 H12C 0.9500 . ? C125 C126 1.36(3) . ? C125 H12D 0.9500 . ? C126 C127 1.49(3) . ? C128 C129 1.49(4) . ? C128 H12E 0.9900 . ? C128 H12F 0.9900 . ? C129 H12G 0.9800 . ? C129 H12H 0.9800 . ? C129 H12I 0.9800 . ? C130 C131 1.54(4) . ? C130 H13A 0.9900 . ? C130 H13B 0.9900 . ? C131 H13C 0.9800 . ? C131 H13D 0.9800 . ? C131 H13E 0.9800 . ? C132 C133 1.46(3) . ? C132 H13F 0.9900 . ? C132 H13G 0.9900 . ? C133 H13H 0.9800 . ? C133 H13I 0.9800 . ? C133 H13J 0.9800 . ? C134 C135 1.40(3) . ? C134 H13K 0.9900 . ? C134 H13L 0.9900 . ? C135 H13M 0.9800 . ? C135 H13N 0.9800 . ? C135 H13O 0.9800 . ? C136 C137 1.48(3) . ? C136 H13P 0.9900 . ? C136 H13Q 0.9900 . ? C137 H13R 0.9800 . ? C137 H13S 0.9800 . ? C137 H13T 0.9800 . ? C138 C139 1.43(4) . ? C138 H13U 0.9900 . ? C138 H13V 0.9900 . ? C139 H13W 0.9800 . ? C139 H13X 0.9800 . ? C139 H13Y 0.9800 . ? C140 C141 1.49(3) . ? C140 H14A 0.9900 . ? C140 H14B 0.9900 . ? C141 H14C 0.9800 . ? C141 H14D 0.9800 . ? C141 H14E 0.9800 . ? Cl1 O5 1.420(18) . ? Cl1 O7 1.437(16) . ? Cl1 O6 1.439(16) . ? Cl1 O4 1.443(14) . ? Cl2 O9 1.39(2) . ? Cl2 O10 1.420(19) . ? Cl2 O8 1.442(17) . ? Cl2 O11 1.50(2) . ? Cl3 O12 1.29(3) . ? Cl3 O14 1.37(3) . ? Cl3 O13 1.409(18) . ? Cl3 O15 1.43(3) . ? Cl4 O17 1.390(18) . ? Cl4 O18 1.39(2) . ? Cl4 O16 1.42(3) . ? Cl4 O19 1.44(3) . ? Cl5 O22 1.31(5) . ? Cl5 O23 1.35(6) . ? Cl5 O20 1.43(3) . ? Cl5 O21 1.48(4) . ? Cl6 O27 1.40(3) . ? Cl6 O25 1.41(2) . ? Cl6 O24 1.44(2) . ? Cl6 O26 1.47(2) . ? O28 C142 1.45(3) . ? O28 C143 1.51(3) . ? C142 H14F 0.9800 . ? C142 H14G 0.9800 . ? C142 H14H 0.9800 . ? C143 C145 1.49(3) . ? C143 C144 1.49(3) . ? C143 C146 1.52(3) . ? C144 H14I 0.9800 . ? C144 H14J 0.9800 . ? C144 H14K 0.9800 . ? C145 H14L 0.9800 . ? C145 H14M 0.9800 . ? C145 H14N 0.9800 . ? C146 H14O 0.9800 . ? C146 H14P 0.9800 . ? C146 H14Q 0.9800 . ? N31 C148 1.14(3) . ? C147 C148 1.46(3) . ? C147 H14R 0.9800 . ? C147 H14S 0.9800 . ? C147 H14T 0.9800 . ? N32 C150 1.18(4) . ? C149 C150 1.37(4) . ? C149 H14U 0.9800 . ? C149 H14V 0.9800 . ? C149 H14Z 0.9800 . ? N33 C152 1.18(5) . ? C151 C152 1.55(5) . ? C151 H15B 0.9800 . ? C151 H15C 0.9800 . ? C151 H15D 0.9800 . ? N34 C154 1.18(5) . ? C153 C154 1.50(6) . ? C153 H15F 0.9800 . ? C153 H15G 0.9800 . ? C153 H15H 0.9800 . ? N35 C156 1.05(5) . ? C155 C156 1.51(5) . ? C155 H15J 0.9800 . ? C155 H15K 0.9800 . ? C155 H15L 0.9800 . ? N36 C158 1.15(3) . ? C157 C158 1.40(3) . ? C157 H15E 0.9800 . ? C157 H15I 0.9800 . ? C157 H15M 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Nd1 N13 124.7(5) . . ? N3 Nd1 N23 112.1(5) . . ? N13 Nd1 N23 123.2(5) . . ? N3 Nd1 N21 139.3(5) . . ? N13 Nd1 N21 73.8(4) . . ? N23 Nd1 N21 64.3(5) . . ? N3 Nd1 N14 142.2(5) . . ? N13 Nd1 N14 61.1(4) . . ? N23 Nd1 N14 73.6(5) . . ? N21 Nd1 N14 77.9(4) . . ? N3 Nd1 N4 63.1(5) . . ? N13 Nd1 N4 73.2(4) . . ? N23 Nd1 N4 139.8(5) . . ? N21 Nd1 N4 146.8(5) . . ? N14 Nd1 N4 88.1(5) . . ? N3 Nd1 N11 73.9(5) . . ? N13 Nd1 N11 63.6(5) . . ? N23 Nd1 N11 143.7(5) . . ? N21 Nd1 N11 87.6(4) . . ? N14 Nd1 N11 124.8(4) . . ? N4 Nd1 N11 75.9(5) . . ? N3 Nd1 N24 68.7(5) . . ? N13 Nd1 N24 136.3(5) . . ? N23 Nd1 N24 62.0(5) . . ? N21 Nd1 N24 126.2(5) . . ? N14 Nd1 N24 83.8(5) . . ? N4 Nd1 N24 81.0(5) . . ? N11 Nd1 N24 141.8(5) . . ? N3 Nd1 N1 61.6(5) . . ? N13 Nd1 N1 138.6(4) . . ? N23 Nd1 N1 70.3(5) . . ? N21 Nd1 N1 80.8(5) . . ? N14 Nd1 N1 143.3(4) . . ? N4 Nd1 N1 124.4(5) . . ? N11 Nd1 N1 83.4(5) . . ? N24 Nd1 N1 85.1(5) . . ? O2 Nd2 O3 81.3(5) . . ? O2 Nd2 O1 77.9(4) . . ? O3 Nd2 O1 82.1(4) . . ? O2 Nd2 N8 131.1(5) . . ? O3 Nd2 N8 66.9(5) . . ? O1 Nd2 N8 62.2(5) . . ? O2 Nd2 N26 85.4(5) . . ? O3 Nd2 N26 121.3(5) . . ? O1 Nd2 N26 148.9(4) . . ? N8 Nd2 N26 142.7(5) . . ? O2 Nd2 N16 123.7(5) . . ? O3 Nd2 N16 141.1(5) . . ? O1 Nd2 N16 76.0(4) . . ? N8 Nd2 N16 74.5(5) . . ? N26 Nd2 N16 92.3(5) . . ? O2 Nd2 N18 62.8(5) . . ? O3 Nd2 N18 138.4(5) . . ? O1 Nd2 N18 70.8(4) . . ? N8 Nd2 N18 121.6(5) . . ? N26 Nd2 N18 78.2(5) . . ? N16 Nd2 N18 61.7(5) . . ? O2 Nd2 N28 66.7(5) . . ? O3 Nd2 N28 62.1(5) . . ? O1 Nd2 N28 132.1(5) . . ? N8 Nd2 N28 121.2(5) . . ? N26 Nd2 N28 60.2(5) . . ? N16 Nd2 N28 151.1(5) . . ? N18 Nd2 N28 115.6(5) . . ? O2 Nd2 N6 144.4(4) . . ? O3 Nd2 N6 77.0(5) . . ? O1 Nd2 N6 125.7(4) . . ? N8 Nd2 N6 63.5(5) . . ? N26 Nd2 N6 82.2(5) . . ? N16 Nd2 N6 90.1(5) . . ? N18 Nd2 N6 144.6(5) . . ? N28 Nd2 N6 78.2(5) . . ? C33 O1 Nd2 122.7(13) . . ? C80 O2 Nd2 121.0(12) . . ? C127 O3 Nd2 121.8(13) . . ? C7 N1 C1 105.9(16) . . ? C7 N1 Nd1 110.6(12) . . ? C1 N1 Nd1 133.4(12) . . ? C6 N2 C7 105.8(16) . . ? C6 N2 C38 122.8(17) . . ? C7 N2 C38 131.3(17) . . ? C8 N3 C12 115.1(16) . . ? C8 N3 Nd1 121.7(13) . . ? C12 N3 Nd1 122.6(12) . . ? C13 N4 C19 105.1(15) . . ? C13 N4 Nd1 111.8(12) . . ? C19 N4 Nd1 130.5(12) . . ? C13 N5 C14 107.3(16) . . ? C13 N5 C44 128.4(17) . . ? C14 N5 C44 123.4(16) . . ? C27 N6 C25 105.5(15) . . ? C27 N6 Nd2 106.1(12) . . ? C25 N6 Nd2 124.8(11) . . ? C24 N7 C27 106.7(15) . . ? C24 N7 C46 124.0(16) . . ? C27 N7 C46 128.4(16) . . ? C32 N8 C28 119.7(17) . . ? C32 N8 Nd2 119.5(13) . . ? C28 N8 Nd2 119.4(12) . . ? C33 N9 C34 129.4(18) . . ? C33 N9 C36 116.1(17) . . ? C34 N9 C36 114.2(17) . . ? C10 N10 C42 122(2) . . ? C10 N10 C40 120(2) . . ? C42 N10 C40 117(3) . . ? C54 N11 C48 105.2(15) . . ? C54 N11 Nd1 113.6(12) . . ? C48 N11 Nd1 131.1(12) . . ? C54 N12 C53 108.0(15) . . ? C54 N12 C85 129.4(17) . . ? C53 N12 C85 122.4(16) . . ? C59 N13 C55 113.5(15) . . ? C59 N13 Nd1 124.2(12) . . ? C55 N13 Nd1 121.3(11) . . ? C60 N14 C66 104.5(14) . . ? C60 N14 Nd1 118.7(11) . . ? C66 N14 Nd1 136.1(11) . . ? C61 N15 C60 105.9(15) . . ? C61 N15 C91 121.6(16) . . ? C60 N15 C91 132.5(16) . . ? C74 N16 C72 107.5(17) . . ? C74 N16 Nd2 119.0(13) . . ? C72 N16 Nd2 133.5(13) . . ? C74 N17 C71 108.9(17) . . ? C74 N17 C93 129.6(18) . . ? C71 N17 C93 121.3(18) . . ? C79 N18 C75 120.5(17) . . ? C79 N18 Nd2 115.3(12) . . ? C75 N18 Nd2 119.7(13) . . ? C80 N19 C83 117.6(17) . . ? C80 N19 C81 124.0(17) . . ? C83 N19 C81 118.3(17) . . ? C57 N20 C87 120.8(17) . . ? C57 N20 C89 122.6(18) . . ? C87 N20 C89 116.6(17) . . ? C101 N21 C95 104.1(15) . . ? C101 N21 Nd1 113.1(11) . . ? C95 N21 Nd1 134.0(11) . . ? C100 N22 C101 105.7(15) . . ? C100 N22 C132 123.0(16) . . ? C101 N22 C132 130.5(15) . . ? C102 N23 C106 116.9(15) . . ? C102 N23 Nd1 118.5(12) . . ? C106 N23 Nd1 119.9(12) . . ? C107 N24 C113 106.9(16) . . ? C107 N24 Nd1 112.8(12) . . ? C113 N24 Nd1 134.7(12) . . ? C107 N25 C108 105.2(17) . . ? C107 N25 C138 133.1(19) . . ? C108 N25 C138 121.2(19) . . ? C121 N26 C119 106.9(15) . . ? C121 N26 Nd2 121.2(12) . . ? C119 N26 Nd2 131.5(12) . . ? C121 N27 C118 107.1(15) . . ? C121 N27 C140 130.4(17) . . ? C118 N27 C140 122.5(17) . . ? C122 N28 C126 122.9(17) . . ? C122 N28 Nd2 122.3(13) . . ? C126 N28 Nd2 114.7(12) . . ? C127 N29 C130 115(2) . . ? C127 N29 C128 124.7(19) . . ? C130 N29 C128 120(2) . . ? C104 N30 C136 124.2(19) . . ? C104 N30 C134 122.6(19) . . ? C136 N30 C134 113.0(18) . . ? N1 C1 C6 110.2(17) . . ? N1 C1 C2 130.7(18) . . ? C6 C1 C2 119.0(18) . . ? C3 C2 C1 116(2) . . ? C3 C2 H2A 122.0 . . ? C1 C2 H2A 122.0 . . ? C2 C3 C4 123(2) . . ? C2 C3 H3A 118.5 . . ? C4 C3 H3A 118.5 . . ? C5 C4 C3 122(2) . . ? C5 C4 H4A 119.0 . . ? C3 C4 H4A 119.0 . . ? C4 C5 C6 118.0(19) . . ? C4 C5 H5A 121.0 . . ? C6 C5 H5A 121.0 . . ? N2 C6 C5 132.6(19) . . ? N2 C6 C1 105.5(17) . . ? C5 C6 C1 121.9(19) . . ? N1 C7 N2 112.5(16) . . ? N1 C7 C8 121.5(17) . . ? N2 C7 C8 125.9(17) . . ? N3 C8 C9 125.0(19) . . ? N3 C8 C7 112.7(17) . . ? C9 C8 C7 122.1(19) . . ? C10 C9 C8 118(2) . . ? C10 C9 H9A 121.1 . . ? C8 C9 H9A 121.1 . . ? C9 C10 N10 121(2) . . ? C9 C10 C11 119(2) . . ? N10 C10 C11 120(2) . . ? C12 C11 C10 117(2) . . ? C12 C11 H11A 121.3 . . ? C10 C11 H11A 121.3 . . ? N3 C12 C11 125.9(18) . . ? N3 C12 C13 112.0(17) . . ? C11 C12 C13 122.1(18) . . ? N4 C13 N5 111.4(17) . . ? N4 C13 C12 120.3(17) . . ? N5 C13 C12 128.2(18) . . ? C15 C14 N5 132.5(18) . . ? C15 C14 C19 122.6(19) . . ? N5 C14 C19 104.8(16) . . ? C14 C15 C16 116.4(19) . . ? C14 C15 H15A 121.8 . . ? C16 C15 H15A 121.8 . . ? C15 C16 C17 122.6(19) . . ? C15 C16 H16A 118.7 . . ? C17 C16 H16A 118.7 . . ? C18 C17 C16 119(2) . . ? C18 C17 C20 121.9(18) . . ? C16 C17 C20 119.2(18) . . ? C17 C18 C19 119.9(18) . . ? C17 C18 H18A 120.0 . . ? C19 C18 H18A 120.0 . . ? N4 C19 C18 129.1(17) . . ? N4 C19 C14 111.3(17) . . ? C18 C19 C14 119.6(17) . . ? C21 C20 C17 118.6(16) . . ? C21 C20 H20A 107.7 . . ? C17 C20 H20A 107.7 . . ? C21 C20 H20B 107.7 . . ? C17 C20 H20B 107.7 . . ? H20A C20 H20B 107.1 . . ? C22 C21 C26 116.3(18) . . ? C22 C21 C20 119.1(17) . . ? C26 C21 C20 124.5(17) . . ? C23 C22 C21 126(2) . . ? C23 C22 H22A 117.2 . . ? C21 C22 H22A 117.2 . . ? C22 C23 C24 116.4(19) . . ? C22 C23 H23A 121.8 . . ? C24 C23 H23A 121.8 . . ? N7 C24 C25 106.7(16) . . ? N7 C24 C23 132.2(18) . . ? C25 C24 C23 121.1(17) . . ? N6 C25 C26 130.8(17) . . ? N6 C25 C24 108.5(16) . . ? C26 C25 C24 120.7(17) . . ? C25 C26 C21 119.8(18) . . ? C25 C26 H26A 120.1 . . ? C21 C26 H26A 120.1 . . ? N6 C27 N7 112.5(16) . . ? N6 C27 C28 122.3(17) . . ? N7 C27 C28 125.2(17) . . ? N8 C28 C29 121.6(18) . . ? N8 C28 C27 112.3(17) . . ? C29 C28 C27 126.1(18) . . ? C30 C29 C28 118.7(19) . . ? C30 C29 H29A 120.6 . . ? C28 C29 H29A 120.6 . . ? C29 C30 C31 121(2) . . ? C29 C30 H30A 119.7 . . ? C31 C30 H30A 119.7 . . ? C30 C31 C32 118(2) . . ? C30 C31 H31A 121.1 . . ? C32 C31 H31A 121.1 . . ? N8 C32 C31 121.1(19) . . ? N8 C32 C33 111.5(17) . . ? C31 C32 C33 126.3(18) . . ? O1 C33 N9 123.8(19) . . ? O1 C33 C32 115.9(18) . . ? N9 C33 C32 120.3(18) . . ? C35 C34 N9 114.6(18) . . ? C35 C34 H34A 108.6 . . ? N9 C34 H34A 108.6 . . ? C35 C34 H34B 108.6 . . ? N9 C34 H34B 108.6 . . ? H34A C34 H34B 107.6 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N9 C36 C37 111.4(18) . . ? N9 C36 H36A 109.3 . . ? C37 C36 H36A 109.3 . . ? N9 C36 H36B 109.3 . . ? C37 C36 H36B 109.3 . . ? H36A C36 H36B 108.0 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N2 C38 C39 112.6(19) . . ? N2 C38 H38A 109.1 . . ? C39 C38 H38A 109.1 . . ? N2 C38 H38B 109.1 . . ? C39 C38 H38B 109.1 . . ? H38A C38 H38B 107.8 . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 N10 98(3) . . ? C41 C40 H40A 112.1 . . ? N10 C40 H40A 112.1 . . ? C41 C40 H40B 112.1 . . ? N10 C40 H40B 112.1 . . ? H40A C40 H40B 109.8 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C43 C42 N10 114(3) . . ? C43 C42 H42A 108.9 . . ? N10 C42 H42A 108.9 . . ? C43 C42 H42B 108.9 . . ? N10 C42 H42B 108.9 . . ? H42A C42 H42B 107.7 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N5 C44 C45 113.7(16) . . ? N5 C44 H44A 108.8 . . ? C45 C44 H44A 108.8 . . ? N5 C44 H44B 108.8 . . ? C45 C44 H44B 108.8 . . ? H44A C44 H44B 107.7 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 N7 114.6(17) . . ? C47 C46 H46A 108.6 . . ? N7 C46 H46A 108.6 . . ? C47 C46 H46B 108.6 . . ? N7 C46 H46B 108.6 . . ? H46A C46 H46B 107.6 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C49 C48 N11 131.2(18) . . ? C49 C48 C53 121.2(18) . . ? N11 C48 C53 107.6(16) . . ? C48 C49 C50 117.5(19) . . ? C48 C49 H49A 121.3 . . ? C50 C49 H49A 121.3 . . ? C49 C50 C51 120(2) . . ? C49 C50 H50A 120.1 . . ? C51 C50 H50A 120.1 . . ? C52 C51 C50 125(2) . . ? C52 C51 H51A 117.5 . . ? C50 C51 H51A 117.5 . . ? C51 C52 C53 114.4(19) . . ? C51 C52 H52A 122.8 . . ? C53 C52 H52A 122.8 . . ? N12 C53 C52 131.3(17) . . ? N12 C53 C48 106.8(16) . . ? C52 C53 C48 121.9(18) . . ? N12 C54 N11 112.2(17) . . ? N12 C54 C55 128.5(17) . . ? N11 C54 C55 119.3(17) . . ? N13 C55 C56 125.9(17) . . ? N13 C55 C54 113.7(16) . . ? C56 C55 C54 120.1(17) . . ? C57 C56 C55 117.3(18) . . ? C57 C56 H56A 121.3 . . ? C55 C56 H56A 121.3 . . ? C56 C57 C58 119.1(18) . . ? C56 C57 N20 121.8(18) . . ? C58 C57 N20 118.9(18) . . ? C59 C58 C57 120.5(18) . . ? C59 C58 H58A 119.8 . . ? C57 C58 H58A 119.8 . . ? C58 C59 N13 123.7(18) . . ? C58 C59 C60 125.7(18) . . ? N13 C59 C60 110.4(16) . . ? N14 C60 N15 112.6(15) . . ? N14 C60 C59 121.3(16) . . ? N15 C60 C59 125.7(16) . . ? N15 C61 C66 107.7(17) . . ? N15 C61 C62 131.4(19) . . ? C66 C61 C62 120.9(19) . . ? C63 C62 C61 117.3(19) . . ? C63 C62 H62A 121.4 . . ? C61 C62 H62A 121.4 . . ? C64 C63 C62 122.1(19) . . ? C64 C63 H63A 118.9 . . ? C62 C63 H63A 118.9 . . ? C63 C64 C65 119.3(18) . . ? C63 C64 C67 120.7(18) . . ? C65 C64 C67 120.0(18) . . ? C64 C65 C66 120.4(19) . . ? C64 C65 H65A 119.8 . . ? C66 C65 H65A 119.8 . . ? C61 C66 C65 119.9(18) . . ? C61 C66 N14 109.3(16) . . ? C65 C66 N14 130.7(17) . . ? C68 C67 C64 113.1(16) . . ? C68 C67 H67A 109.0 . . ? C64 C67 H67A 109.0 . . ? C68 C67 H67B 109.0 . . ? C64 C67 H67B 109.0 . . ? H67A C67 H67B 107.8 . . ? C73 C68 C69 120.2(19) . . ? C73 C68 C67 121.2(19) . . ? C69 C68 C67 118.5(18) . . ? C70 C69 C68 123(2) . . ? C70 C69 H69A 118.5 . . ? C68 C69 H69A 118.5 . . ? C69 C70 C71 116(2) . . ? C69 C70 H70A 122.2 . . ? C71 C70 H70A 122.2 . . ? N17 C71 C72 105.8(17) . . ? N17 C71 C70 133(2) . . ? C72 C71 C70 121.6(19) . . ? N16 C72 C71 107.8(18) . . ? N16 C72 C73 132.3(19) . . ? C71 C72 C73 119.7(19) . . ? C68 C73 C72 119.7(19) . . ? C68 C73 H73A 120.2 . . ? C72 C73 H73A 120.2 . . ? N16 C74 N17 109.8(17) . . ? N16 C74 C75 120.4(19) . . ? N17 C74 C75 129.7(19) . . ? N18 C75 C76 118.5(19) . . ? N18 C75 C74 116.1(18) . . ? C76 C75 C74 124.8(19) . . ? C77 C76 C75 119(2) . . ? C77 C76 H76A 120.3 . . ? C75 C76 H76A 120.3 . . ? C76 C77 C78 122(2) . . ? C76 C77 H77A 119.2 . . ? C78 C77 H77A 119.2 . . ? C77 C78 C79 117(2) . . ? C77 C78 H78A 121.4 . . ? C79 C78 H78A 121.4 . . ? N18 C79 C78 122.7(19) . . ? N18 C79 C80 113.5(17) . . ? C78 C79 C80 123.0(19) . . ? O2 C80 N19 122.1(18) . . ? O2 C80 C79 113.9(18) . . ? N19 C80 C79 124.0(18) . . ? N19 C81 C82 115.5(18) . . ? N19 C81 H81A 108.4 . . ? C82 C81 H81A 108.4 . . ? N19 C81 H81B 108.4 . . ? C82 C81 H81B 108.4 . . ? H81A C81 H81B 107.5 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? N19 C83 C84 109.1(18) . . ? N19 C83 H83A 109.9 . . ? C84 C83 H83A 109.9 . . ? N19 C83 H83B 109.9 . . ? C84 C83 H83B 109.9 . . ? H83A C83 H83B 108.3 . . ? C83 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? N12 C85 C86 115.6(17) . . ? N12 C85 H85A 108.4 . . ? C86 C85 H85A 108.4 . . ? N12 C85 H85B 108.4 . . ? C86 C85 H85B 108.4 . . ? H85A C85 H85B 107.4 . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? N20 C87 C88 113.1(17) . . ? N20 C87 H87A 109.0 . . ? C88 C87 H87A 109.0 . . ? N20 C87 H87B 109.0 . . ? C88 C87 H87B 109.0 . . ? H87A C87 H87B 107.8 . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? N20 C89 C90 113.1(19) . . ? N20 C89 H89A 109.0 . . ? C90 C89 H89A 109.0 . . ? N20 C89 H89B 109.0 . . ? C90 C89 H89B 109.0 . . ? H89A C89 H89B 107.8 . . ? C89 C90 H90A 109.5 . . ? C89 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C89 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? N15 C91 C92 111.1(18) . . ? N15 C91 H91A 109.4 . . ? C92 C91 H91A 109.4 . . ? N15 C91 H91B 109.4 . . ? C92 C91 H91B 109.4 . . ? H91A C91 H91B 108.0 . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C94 C93 N17 114(2) . . ? C94 C93 H93A 108.9 . . ? N17 C93 H93A 108.9 . . ? C94 C93 H93B 108.9 . . ? N17 C93 H93B 108.9 . . ? H93A C93 H93B 107.7 . . ? C93 C94 H94A 109.5 . . ? C93 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C93 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C100 C95 C96 122.0(18) . . ? C100 C95 N21 108.6(16) . . ? C96 C95 N21 129.4(17) . . ? C97 C96 C95 118.0(19) . . ? C97 C96 H96A 121.0 . . ? C95 C96 H96A 121.0 . . ? C98 C97 C96 121(2) . . ? C98 C97 H97A 119.6 . . ? C96 C97 H97A 119.6 . . ? C97 C98 C99 124(2) . . ? C97 C98 H98A 118.2 . . ? C99 C98 H98A 118.2 . . ? C98 C99 C100 116(2) . . ? C98 C99 H99A 122.2 . . ? C100 C99 H99A 122.2 . . ? N22 C100 C95 108.1(17) . . ? N22 C100 C99 131.9(18) . . ? C95 C100 C99 119.9(18) . . ? N21 C101 N22 113.4(16) . . ? N21 C101 C102 120.2(17) . . ? N22 C101 C102 126.0(16) . . ? N23 C102 C103 122.2(18) . . ? N23 C102 C101 113.3(16) . . ? C103 C102 C101 124.4(18) . . ? C104 C103 C102 120.3(19) . . ? C104 C103 H10A 119.8 . . ? C102 C103 H10A 119.8 . . ? C103 C104 C105 119(2) . . ? C103 C104 N30 122(2) . . ? C105 C104 N30 119(2) . . ? C104 C105 C106 119(2) . . ? C104 C105 H10B 120.6 . . ? C106 C105 H10B 120.6 . . ? N23 C106 C105 122.8(18) . . ? N23 C106 C107 112.2(16) . . ? C105 C106 C107 124.9(18) . . ? N24 C107 N25 111.1(17) . . ? N24 C107 C106 123.4(18) . . ? N25 C107 C106 124.8(18) . . ? C113 C108 N25 107.0(19) . . ? C113 C108 C109 124(2) . . ? N25 C108 C109 129(2) . . ? C110 C109 C108 114(3) . . ? C110 C109 H10C 122.8 . . ? C108 C109 H10C 122.8 . . ? C109 C110 C111 124(2) . . ? C109 C110 H11B 117.9 . . ? C111 C110 H11B 117.9 . . ? C112 C111 C110 120(2) . . ? C112 C111 C114 124.9(19) . . ? C110 C111 C114 115.5(19) . . ? C111 C112 C113 118.9(19) . . ? C111 C112 H11C 120.6 . . ? C113 C112 H11C 120.6 . . ? C108 C113 C112 119.4(19) . . ? C108 C113 N24 109.1(18) . . ? C112 C113 N24 131.4(18) . . ? C111 C114 C115 115.0(17) . . ? C111 C114 H11D 108.5 . . ? C115 C114 H11D 108.5 . . ? C111 C114 H11E 108.5 . . ? C115 C114 H11E 108.5 . . ? H11D C114 H11E 107.5 . . ? C120 C115 C116 117.3(19) . . ? C120 C115 C114 121.5(18) . . ? C116 C115 C114 121.1(18) . . ? C117 C116 C115 124(2) . . ? C117 C116 H11F 117.9 . . ? C115 C116 H11F 117.9 . . ? C116 C117 C118 115(2) . . ? C116 C117 H11G 122.4 . . ? C118 C117 H11G 122.4 . . ? C117 C118 C119 124.0(19) . . ? C117 C118 N27 130.5(18) . . ? C119 C118 N27 105.3(16) . . ? C118 C119 N26 109.1(17) . . ? C118 C119 C120 119.2(18) . . ? N26 C119 C120 131.6(18) . . ? C115 C120 C119 119.8(19) . . ? C115 C120 H12A 120.1 . . ? C119 C120 H12A 120.1 . . ? N26 C121 N27 111.5(17) . . ? N26 C121 C122 122.0(17) . . ? N27 C121 C122 126.4(16) . . ? N28 C122 C123 120(2) . . ? N28 C122 C121 113.4(17) . . ? C123 C122 C121 127(2) . . ? C122 C123 C124 119(2) . . ? C122 C123 H12B 120.5 . . ? C124 C123 H12B 120.5 . . ? C125 C124 C123 117(2) . . ? C125 C124 H12C 121.4 . . ? C123 C124 H12C 121.4 . . ? C126 C125 C124 123(2) . . ? C126 C125 H12D 118.6 . . ? C124 C125 H12D 118.6 . . ? N28 C126 C125 118(2) . . ? N28 C126 C127 114.6(18) . . ? C125 C126 C127 127(2) . . ? O3 C127 N29 118.9(19) . . ? O3 C127 C126 116.0(18) . . ? N29 C127 C126 125.1(19) . . ? N29 C128 C129 114(2) . . ? N29 C128 H12E 108.7 . . ? C129 C128 H12E 108.7 . . ? N29 C128 H12F 108.7 . . ? C129 C128 H12F 108.7 . . ? H12E C128 H12F 107.6 . . ? C128 C129 H12G 109.5 . . ? C128 C129 H12H 109.5 . . ? H12G C129 H12H 109.5 . . ? C128 C129 H12I 109.5 . . ? H12G C129 H12I 109.5 . . ? H12H C129 H12I 109.5 . . ? N29 C130 C131 113(3) . . ? N29 C130 H13A 108.9 . . ? C131 C130 H13A 108.9 . . ? N29 C130 H13B 108.9 . . ? C131 C130 H13B 108.9 . . ? H13A C130 H13B 107.7 . . ? C130 C131 H13C 109.5 . . ? C130 C131 H13D 109.5 . . ? H13C C131 H13D 109.5 . . ? C130 C131 H13E 109.5 . . ? H13C C131 H13E 109.5 . . ? H13D C131 H13E 109.5 . . ? C133 C132 N22 112.7(17) . . ? C133 C132 H13F 109.1 . . ? N22 C132 H13F 109.1 . . ? C133 C132 H13G 109.1 . . ? N22 C132 H13G 109.1 . . ? H13F C132 H13G 107.8 . . ? C132 C133 H13H 109.5 . . ? C132 C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? C132 C133 H13J 109.5 . . ? H13H C133 H13J 109.5 . . ? H13I C133 H13J 109.5 . . ? C135 C134 N30 104(2) . . ? C135 C134 H13K 110.9 . . ? N30 C134 H13K 110.9 . . ? C135 C134 H13L 110.9 . . ? N30 C134 H13L 110.9 . . ? H13K C134 H13L 108.9 . . ? C134 C135 H13M 109.5 . . ? C134 C135 H13N 109.5 . . ? H13M C135 H13N 109.5 . . ? C134 C135 H13O 109.5 . . ? H13M C135 H13O 109.5 . . ? H13N C135 H13O 109.5 . . ? C137 C136 N30 112(2) . . ? C137 C136 H13P 109.1 . . ? N30 C136 H13P 109.1 . . ? C137 C136 H13Q 109.1 . . ? N30 C136 H13Q 109.1 . . ? H13P C136 H13Q 107.9 . . ? C136 C137 H13R 109.5 . . ? C136 C137 H13S 109.5 . . ? H13R C137 H13S 109.5 . . ? C136 C137 H13T 109.5 . . ? H13R C137 H13T 109.5 . . ? H13S C137 H13T 109.5 . . ? C139 C138 N25 108(2) . . ? C139 C138 H13U 110.1 . . ? N25 C138 H13U 110.1 . . ? C139 C138 H13V 110.1 . . ? N25 C138 H13V 110.1 . . ? H13U C138 H13V 108.4 . . ? C138 C139 H13W 109.5 . . ? C138 C139 H13X 109.5 . . ? H13W C139 H13X 109.5 . . ? C138 C139 H13Y 109.5 . . ? H13W C139 H13Y 109.5 . . ? H13X C139 H13Y 109.5 . . ? C141 C140 N27 114.8(19) . . ? C141 C140 H14A 108.6 . . ? N27 C140 H14A 108.6 . . ? C141 C140 H14B 108.6 . . ? N27 C140 H14B 108.6 . . ? H14A C140 H14B 107.6 . . ? C140 C141 H14C 109.5 . . ? C140 C141 H14D 109.5 . . ? H14C C141 H14D 109.5 . . ? C140 C141 H14E 109.5 . . ? H14C C141 H14E 109.5 . . ? H14D C141 H14E 109.5 . . ? O5 Cl1 O7 108.4(10) . . ? O5 Cl1 O6 109.4(10) . . ? O7 Cl1 O6 110.1(9) . . ? O5 Cl1 O4 109.9(9) . . ? O7 Cl1 O4 109.4(8) . . ? O6 Cl1 O4 109.7(9) . . ? O9 Cl2 O10 114.0(12) . . ? O9 Cl2 O8 111.5(11) . . ? O10 Cl2 O8 108.1(11) . . ? O9 Cl2 O11 105.5(13) . . ? O10 Cl2 O11 106.7(11) . . ? O8 Cl2 O11 110.9(11) . . ? O12 Cl3 O14 115.1(18) . . ? O12 Cl3 O13 113.4(16) . . ? O14 Cl3 O13 115.4(14) . . ? O12 Cl3 O15 116(2) . . ? O14 Cl3 O15 86.6(17) . . ? O13 Cl3 O15 107.2(16) . . ? O17 Cl4 O18 115.0(13) . . ? O17 Cl4 O16 111.7(14) . . ? O18 Cl4 O16 104.8(15) . . ? O17 Cl4 O19 113.9(15) . . ? O18 Cl4 O19 108.4(16) . . ? O16 Cl4 O19 101.8(17) . . ? O22 Cl5 O23 126(3) . . ? O22 Cl5 O20 115(2) . . ? O23 Cl5 O20 97(2) . . ? O22 Cl5 O21 110(3) . . ? O23 Cl5 O21 102(3) . . ? O20 Cl5 O21 104.9(19) . . ? O27 Cl6 O25 108.8(16) . . ? O27 Cl6 O24 113.7(15) . . ? O25 Cl6 O24 110.1(14) . . ? O27 Cl6 O26 106.6(14) . . ? O25 Cl6 O26 108.0(13) . . ? O24 Cl6 O26 109.4(12) . . ? C142 O28 C143 117.0(17) . . ? O28 C142 H14F 109.5 . . ? O28 C142 H14G 109.5 . . ? H14F C142 H14G 109.5 . . ? O28 C142 H14H 109.5 . . ? H14F C142 H14H 109.5 . . ? H14G C142 H14H 109.5 . . ? C145 C143 C144 113(2) . . ? C145 C143 O28 101.6(19) . . ? C144 C143 O28 109.5(19) . . ? C145 C143 C146 110(2) . . ? C144 C143 C146 115(2) . . ? O28 C143 C146 106.8(19) . . ? C143 C144 H14I 109.5 . . ? C143 C144 H14J 109.5 . . ? H14I C144 H14J 109.5 . . ? C143 C144 H14K 109.5 . . ? H14I C144 H14K 109.5 . . ? H14J C144 H14K 109.5 . . ? C143 C145 H14L 109.5 . . ? C143 C145 H14M 109.5 . . ? H14L C145 H14M 109.5 . . ? C143 C145 H14N 109.5 . . ? H14L C145 H14N 109.5 . . ? H14M C145 H14N 109.5 . . ? C143 C146 H14O 109.5 . . ? C143 C146 H14P 109.5 . . ? H14O C146 H14P 109.5 . . ? C143 C146 H14Q 109.5 . . ? H14O C146 H14Q 109.5 . . ? H14P C146 H14Q 109.5 . . ? C148 C147 H14R 109.5 . . ? C148 C147 H14S 109.5 . . ? H14R C147 H14S 109.5 . . ? C148 C147 H14T 109.5 . . ? H14R C147 H14T 109.5 . . ? H14S C147 H14T 109.5 . . ? N31 C148 C147 176(2) . . ? C150 C149 H14U 109.5 . . ? C150 C149 H14V 109.5 . . ? H14U C149 H14V 109.5 . . ? C150 C149 H14Z 109.5 . . ? H14U C149 H14Z 109.5 . . ? H14V C149 H14Z 109.5 . . ? N32 C150 C149 175(4) . . ? C152 C151 H15B 109.5 . . ? C152 C151 H15C 109.5 . . ? H15B C151 H15C 109.5 . . ? C152 C151 H15D 109.5 . . ? H15B C151 H15D 109.5 . . ? H15C C151 H15D 109.5 . . ? N33 C152 C151 165(5) . . ? C154 C153 H15F 109.5 . . ? C154 C153 H15G 109.5 . . ? H15F C153 H15G 109.5 . . ? C154 C153 H15H 109.5 . . ? H15F C153 H15H 109.5 . . ? H15G C153 H15H 109.5 . . ? N34 C154 C153 155(5) . . ? C156 C155 H15J 109.5 . . ? C156 C155 H15K 109.5 . . ? H15J C155 H15K 109.5 . . ? C156 C155 H15L 109.5 . . ? H15J C155 H15L 109.5 . . ? H15K C155 H15L 109.5 . . ? N35 C156 C155 172(6) . . ? C158 C157 H15E 109.5 . . ? C158 C157 H15I 109.5 . . ? H15E C157 H15I 109.5 . . ? C158 C157 H15M 109.5 . . ? H15E C157 H15M 109.5 . . ? H15I C157 H15M 109.5 . . ? N36 C158 C157 178(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 O2 Nd2 O1 C33 174.4(15) . . . . ? O3 Nd2 O1 C33 91.7(15) . . . . ? N8 Nd2 O1 C33 23.7(14) . . . . ? N26 Nd2 O1 C33 -126.4(15) . . . . ? N16 Nd2 O1 C33 -55.9(15) . . . . ? N18 Nd2 O1 C33 -120.4(15) . . . . ? N28 Nd2 O1 C33 132.1(15) . . . . ? N6 Nd2 O1 C33 23.9(17) . . . . ? O3 Nd2 O2 C80 -178.2(15) . . . . ? O1 Nd2 O2 C80 98.1(14) . . . . ? N8 Nd2 O2 C80 133.2(14) . . . . ? N26 Nd2 O2 C80 -55.5(14) . . . . ? N16 Nd2 O2 C80 34.2(16) . . . . ? N18 Nd2 O2 C80 23.6(13) . . . . ? N28 Nd2 O2 C80 -114.9(15) . . . . ? N6 Nd2 O2 C80 -125.3(14) . . . . ? O2 Nd2 O3 C127 41.4(15) . . . . ? O1 Nd2 O3 C127 120.2(15) . . . . ? N8 Nd2 O3 C127 -176.6(16) . . . . ? N26 Nd2 O3 C127 -37.9(16) . . . . ? N16 Nd2 O3 C127 176.2(13) . . . . ? N18 Nd2 O3 C127 71.2(16) . . . . ? N28 Nd2 O3 C127 -26.8(14) . . . . ? N6 Nd2 O3 C127 -110.2(15) . . . . ? N3 Nd1 N1 C7 28.2(12) . . . . ? N13 Nd1 N1 C7 139.7(12) . . . . ? N23 Nd1 N1 C7 -102.1(13) . . . . ? N21 Nd1 N1 C7 -167.9(13) . . . . ? N14 Nd1 N1 C7 -112.9(13) . . . . ? N4 Nd1 N1 C7 35.5(14) . . . . ? N11 Nd1 N1 C7 103.4(13) . . . . ? N24 Nd1 N1 C7 -40.1(12) . . . . ? N3 Nd1 N1 C1 167.5(18) . . . . ? N13 Nd1 N1 C1 -81.0(18) . . . . ? N23 Nd1 N1 C1 37.2(16) . . . . ? N21 Nd1 N1 C1 -28.6(16) . . . . ? N14 Nd1 N1 C1 26(2) . . . . ? N4 Nd1 N1 C1 174.8(15) . . . . ? N11 Nd1 N1 C1 -117.3(17) . . . . ? N24 Nd1 N1 C1 99.2(16) . . . . ? N13 Nd1 N3 C8 -154.2(14) . . . . ? N23 Nd1 N3 C8 28.1(16) . . . . ? N21 Nd1 N3 C8 -47.7(17) . . . . ? N14 Nd1 N3 C8 119.5(15) . . . . ? N4 Nd1 N3 C8 164.0(16) . . . . ? N11 Nd1 N3 C8 -113.9(15) . . . . ? N24 Nd1 N3 C8 73.5(15) . . . . ? N1 Nd1 N3 C8 -22.7(14) . . . . ? N13 Nd1 N3 C12 35.4(15) . . . . ? N23 Nd1 N3 C12 -142.4(13) . . . . ? N21 Nd1 N3 C12 141.9(13) . . . . ? N14 Nd1 N3 C12 -50.9(17) . . . . ? N4 Nd1 N3 C12 -6.4(13) . . . . ? N11 Nd1 N3 C12 75.7(14) . . . . ? N24 Nd1 N3 C12 -96.9(14) . . . . ? N1 Nd1 N3 C12 166.9(15) . . . . ? N3 Nd1 N4 C13 21.3(12) . . . . ? N13 Nd1 N4 C13 -123.8(13) . . . . ? N23 Nd1 N4 C13 114.4(13) . . . . ? N21 Nd1 N4 C13 -119.9(13) . . . . ? N14 Nd1 N4 C13 175.9(13) . . . . ? N11 Nd1 N4 C13 -57.5(12) . . . . ? N24 Nd1 N4 C13 91.9(13) . . . . ? N1 Nd1 N4 C13 14.1(14) . . . . ? N3 Nd1 N4 C19 156.7(17) . . . . ? N13 Nd1 N4 C19 11.6(15) . . . . ? N23 Nd1 N4 C19 -110.3(15) . . . . ? N21 Nd1 N4 C19 15(2) . . . . ? N14 Nd1 N4 C19 -48.8(15) . . . . ? N11 Nd1 N4 C19 77.8(15) . . . . ? N24 Nd1 N4 C19 -132.8(16) . . . . ? N1 Nd1 N4 C19 149.5(14) . . . . ? O2 Nd2 N6 C27 -92.9(13) . . . . ? O3 Nd2 N6 C27 -39.0(12) . . . . ? O1 Nd2 N6 C27 31.2(14) . . . . ? N8 Nd2 N6 C27 31.4(11) . . . . ? N26 Nd2 N6 C27 -163.7(12) . . . . ? N16 Nd2 N6 C27 104.0(12) . . . . ? N18 Nd2 N6 C27 139.5(12) . . . . ? N28 Nd2 N6 C27 -102.7(12) . . . . ? O2 Nd2 N6 C25 29.8(18) . . . . ? O3 Nd2 N6 C25 83.7(14) . . . . ? O1 Nd2 N6 C25 153.9(13) . . . . ? N8 Nd2 N6 C25 154.1(15) . . . . ? N26 Nd2 N6 C25 -41.0(14) . . . . ? N16 Nd2 N6 C25 -133.3(14) . . . . ? N18 Nd2 N6 C25 -97.8(15) . . . . ? N28 Nd2 N6 C25 20.0(14) . . . . ? O2 Nd2 N8 C32 -47.0(17) . . . . ? O3 Nd2 N8 C32 -100.9(15) . . . . ? O1 Nd2 N8 C32 -7.6(13) . . . . ? N26 Nd2 N8 C32 147.3(13) . . . . ? N16 Nd2 N8 C32 74.5(15) . . . . ? N18 Nd2 N8 C32 32.9(16) . . . . ? N28 Nd2 N8 C32 -132.2(14) . . . . ? N6 Nd2 N8 C32 172.6(16) . . . . ? O2 Nd2 N8 C28 119.3(14) . . . . ? O3 Nd2 N8 C28 65.5(14) . . . . ? O1 Nd2 N8 C28 158.8(16) . . . . ? N26 Nd2 N8 C28 -46.3(18) . . . . ? N16 Nd2 N8 C28 -119.2(15) . . . . ? N18 Nd2 N8 C28 -160.8(13) . . . . ? N28 Nd2 N8 C28 34.2(16) . . . . ? N6 Nd2 N8 C28 -21.1(14) . . . . ? N3 Nd1 N11 C54 -123.3(13) . . . . ? N13 Nd1 N11 C54 20.3(12) . . . . ? N23 Nd1 N11 C54 131.2(12) . . . . ? N21 Nd1 N11 C54 93.4(13) . . . . ? N14 Nd1 N11 C54 19.9(14) . . . . ? N4 Nd1 N11 C54 -57.6(12) . . . . ? N24 Nd1 N11 C54 -112.1(13) . . . . ? N1 Nd1 N11 C54 174.4(13) . . . . ? N3 Nd1 N11 C48 16.4(15) . . . . ? N13 Nd1 N11 C48 160.0(17) . . . . ? N23 Nd1 N11 C48 -89.1(17) . . . . ? N21 Nd1 N11 C48 -127.0(16) . . . . ? N14 Nd1 N11 C48 159.6(14) . . . . ? N4 Nd1 N11 C48 82.0(16) . . . . ? N24 Nd1 N11 C48 27.6(19) . . . . ? N1 Nd1 N11 C48 -45.9(15) . . . . ? N3 Nd1 N13 C59 -154.9(13) . . . . ? N23 Nd1 N13 C59 22.6(15) . . . . ? N21 Nd1 N13 C59 65.7(13) . . . . ? N14 Nd1 N13 C59 -19.1(13) . . . . ? N4 Nd1 N13 C59 -116.5(14) . . . . ? N11 Nd1 N13 C59 161.2(15) . . . . ? N24 Nd1 N13 C59 -60.1(15) . . . . ? N1 Nd1 N13 C59 120.2(13) . . . . ? N3 Nd1 N13 C55 37.7(14) . . . . ? N23 Nd1 N13 C55 -144.8(12) . . . . ? N21 Nd1 N13 C55 -101.7(13) . . . . ? N14 Nd1 N13 C55 173.4(14) . . . . ? N4 Nd1 N13 C55 76.1(13) . . . . ? N11 Nd1 N13 C55 -6.2(12) . . . . ? N24 Nd1 N13 C55 132.5(12) . . . . ? N1 Nd1 N13 C55 -47.2(15) . . . . ? N3 Nd1 N14 C60 125.7(13) . . . . ? N13 Nd1 N14 C60 15.2(12) . . . . ? N23 Nd1 N14 C60 -129.3(13) . . . . ? N21 Nd1 N14 C60 -62.8(12) . . . . ? N4 Nd1 N14 C60 86.9(13) . . . . ? N11 Nd1 N14 C60 15.6(14) . . . . ? N24 Nd1 N14 C60 168.1(13) . . . . ? N1 Nd1 N14 C60 -118.7(13) . . . . ? N3 Nd1 N14 C66 -65.7(18) . . . . ? N13 Nd1 N14 C66 -176.2(17) . . . . ? N23 Nd1 N14 C66 39.3(16) . . . . ? N21 Nd1 N14 C66 105.8(16) . . . . ? N4 Nd1 N14 C66 -104.5(16) . . . . ? N11 Nd1 N14 C66 -175.8(15) . . . . ? N24 Nd1 N14 C66 -23.3(16) . . . . ? N1 Nd1 N14 C66 49.9(19) . . . . ? O2 Nd2 N16 C74 -4.9(16) . . . . ? O3 Nd2 N16 C74 -127.5(14) . . . . ? O1 Nd2 N16 C74 -69.7(14) . . . . ? N8 Nd2 N16 C74 -134.3(15) . . . . ? N26 Nd2 N16 C74 81.1(14) . . . . ? N18 Nd2 N16 C74 5.8(13) . . . . ? N28 Nd2 N16 C74 98.1(16) . . . . ? N6 Nd2 N16 C74 163.3(14) . . . . ? O2 Nd2 N16 C72 175.6(16) . . . . ? O3 Nd2 N16 C72 53(2) . . . . ? O1 Nd2 N16 C72 110.8(18) . . . . ? N8 Nd2 N16 C72 46.2(17) . . . . ? N26 Nd2 N16 C72 -98.3(17) . . . . ? N18 Nd2 N16 C72 -173.7(19) . . . . ? N28 Nd2 N16 C72 -81(2) . . . . ? N6 Nd2 N16 C72 -16.1(17) . . . . ? O2 Nd2 N18 C79 -0.4(13) . . . . ? O3 Nd2 N18 C79 -33.9(17) . . . . ? O1 Nd2 N18 C79 -86.3(14) . . . . ? N8 Nd2 N18 C79 -123.8(14) . . . . ? N26 Nd2 N18 C79 90.5(14) . . . . ? N16 Nd2 N18 C79 -170.4(15) . . . . ? N28 Nd2 N18 C79 42.1(15) . . . . ? N6 Nd2 N18 C79 148.4(13) . . . . ? O2 Nd2 N18 C75 155.9(15) . . . . ? O3 Nd2 N18 C75 122.4(14) . . . . ? O1 Nd2 N18 C75 70.0(14) . . . . ? N8 Nd2 N18 C75 32.5(16) . . . . ? N26 Nd2 N18 C75 -113.2(15) . . . . ? N16 Nd2 N18 C75 -14.1(13) . . . . ? N28 Nd2 N18 C75 -161.7(13) . . . . ? N6 Nd2 N18 C75 -55.3(17) . . . . ? N3 Nd1 N21 C101 109.9(13) . . . . ? N13 Nd1 N21 C101 -125.3(13) . . . . ? N23 Nd1 N21 C101 15.3(12) . . . . ? N14 Nd1 N21 C101 -62.1(12) . . . . ? N4 Nd1 N21 C101 -129.2(12) . . . . ? N11 Nd1 N21 C101 171.5(12) . . . . ? N24 Nd1 N21 C101 10.7(14) . . . . ? N1 Nd1 N21 C101 87.8(12) . . . . ? N3 Nd1 N21 C95 -109.1(16) . . . . ? N13 Nd1 N21 C95 15.8(15) . . . . ? N23 Nd1 N21 C95 156.4(17) . . . . ? N14 Nd1 N21 C95 78.9(16) . . . . ? N4 Nd1 N21 C95 12(2) . . . . ? N11 Nd1 N21 C95 -47.4(16) . . . . ? N24 Nd1 N21 C95 151.8(15) . . . . ? N1 Nd1 N21 C95 -131.1(16) . . . . ? N3 Nd1 N23 C102 -131.4(13) . . . . ? N13 Nd1 N23 C102 50.9(15) . . . . ? N21 Nd1 N23 C102 4.1(13) . . . . ? N14 Nd1 N23 C102 88.3(14) . . . . ? N4 Nd1 N23 C102 154.6(12) . . . . ? N11 Nd1 N23 C102 -38.8(17) . . . . ? N24 Nd1 N23 C102 179.9(15) . . . . ? N1 Nd1 N23 C102 -85.0(14) . . . . ? N3 Nd1 N23 C106 23.4(15) . . . . ? N13 Nd1 N23 C106 -154.4(12) . . . . ? N21 Nd1 N23 C106 158.9(15) . . . . ? N14 Nd1 N23 C106 -116.9(14) . . . . ? N4 Nd1 N23 C106 -50.6(16) . . . . ? N11 Nd1 N23 C106 116.0(14) . . . . ? N24 Nd1 N23 C106 -25.3(13) . . . . ? N1 Nd1 N23 C106 69.8(13) . . . . ? N3 Nd1 N24 C107 -106.9(14) . . . . ? N13 Nd1 N24 C107 134.7(13) . . . . ? N23 Nd1 N24 C107 24.7(12) . . . . ? N21 Nd1 N24 C107 29.4(15) . . . . ? N14 Nd1 N24 C107 99.4(13) . . . . ? N4 Nd1 N24 C107 -171.5(14) . . . . ? N11 Nd1 N24 C107 -118.4(13) . . . . ? N1 Nd1 N24 C107 -45.5(13) . . . . ? N3 Nd1 N24 C113 42.3(17) . . . . ? N13 Nd1 N24 C113 -76.1(18) . . . . ? N23 Nd1 N24 C113 174.0(19) . . . . ? N21 Nd1 N24 C113 178.6(16) . . . . ? N14 Nd1 N24 C113 -111.4(17) . . . . ? N4 Nd1 N24 C113 -22.3(17) . . . . ? N11 Nd1 N24 C113 31(2) . . . . ? N1 Nd1 N24 C113 103.7(17) . . . . ? O2 Nd2 N26 C121 -61.0(14) . . . . ? O3 Nd2 N26 C121 15.9(15) . . . . ? O1 Nd2 N26 C121 -118.4(14) . . . . ? N8 Nd2 N26 C121 108.2(15) . . . . ? N16 Nd2 N26 C121 175.3(14) . . . . ? N18 Nd2 N26 C121 -124.2(14) . . . . ? N28 Nd2 N26 C121 4.7(13) . . . . ? N6 Nd2 N26 C121 85.5(14) . . . . ? O2 Nd2 N26 C119 110.9(16) . . . . ? O3 Nd2 N26 C119 -172.2(15) . . . . ? O1 Nd2 N26 C119 53.4(19) . . . . ? N8 Nd2 N26 C119 -79.9(18) . . . . ? N16 Nd2 N26 C119 -12.8(16) . . . . ? N18 Nd2 N26 C119 47.7(16) . . . . ? N28 Nd2 N26 C119 176.5(17) . . . . ? N6 Nd2 N26 C119 -102.6(16) . . . . ? O2 Nd2 N28 C122 100.1(15) . . . . ? O3 Nd2 N28 C122 -167.5(16) . . . . ? O1 Nd2 N28 C122 146.0(14) . . . . ? N8 Nd2 N28 C122 -134.7(14) . . . . ? N26 Nd2 N28 C122 1.7(14) . . . . ? N16 Nd2 N28 C122 -18(2) . . . . ? N18 Nd2 N28 C122 59.4(16) . . . . ? N6 Nd2 N28 C122 -86.0(15) . . . . ? O2 Nd2 N28 C126 -83.2(14) . . . . ? O3 Nd2 N28 C126 9.2(13) . . . . ? O1 Nd2 N28 C126 -37.3(15) . . . . ? N8 Nd2 N28 C126 42.0(15) . . . . ? N26 Nd2 N28 C126 178.4(15) . . . . ? N16 Nd2 N28 C126 158.8(12) . . . . ? N18 Nd2 N28 C126 -123.9(13) . . . . ? N6 Nd2 N28 C126 90.7(13) . . . . ? C7 N1 C1 C6 2(2) . . . . ? Nd1 N1 C1 C6 -138.5(15) . . . . ? C7 N1 C1 C2 -176(2) . . . . ? Nd1 N1 C1 C2 44(3) . . . . ? N1 C1 C2 C3 180(2) . . . . ? C6 C1 C2 C3 2(3) . . . . ? C1 C2 C3 C4 -2(3) . . . . ? C2 C3 C4 C5 2(3) . . . . ? C3 C4 C5 C6 -2(3) . . . . ? C7 N2 C6 C5 179(2) . . . . ? C38 N2 C6 C5 0(3) . . . . ? C7 N2 C6 C1 -1(2) . . . . ? C38 N2 C6 C1 179.2(17) . . . . ? C4 C5 C6 N2 -178(2) . . . . ? C4 C5 C6 C1 2(3) . . . . ? N1 C1 C6 N2 0(2) . . . . ? C2 C1 C6 N2 177.7(17) . . . . ? N1 C1 C6 C5 179.4(17) . . . . ? C2 C1 C6 C5 -3(3) . . . . ? C1 N1 C7 N2 -3(2) . . . . ? Nd1 N1 C7 N2 147.4(12) . . . . ? C1 N1 C7 C8 173.6(17) . . . . ? Nd1 N1 C7 C8 -36(2) . . . . ? C6 N2 C7 N1 3(2) . . . . ? C38 N2 C7 N1 -177.8(19) . . . . ? C6 N2 C7 C8 -173.6(18) . . . . ? C38 N2 C7 C8 6(3) . . . . ? C12 N3 C8 C9 0(3) . . . . ? Nd1 N3 C8 C9 -171.2(16) . . . . ? C12 N3 C8 C7 -174.3(16) . . . . ? Nd1 N3 C8 C7 15(2) . . . . ? N1 C7 C8 N3 17(3) . . . . ? N2 C7 C8 N3 -166.9(18) . . . . ? N1 C7 C8 C9 -158(2) . . . . ? N2 C7 C8 C9 19(3) . . . . ? N3 C8 C9 C10 1(3) . . . . ? C7 C8 C9 C10 175(2) . . . . ? C8 C9 C10 N10 178(2) . . . . ? C8 C9 C10 C11 -1(3) . . . . ? C42 N10 C10 C9 174(2) . . . . ? C40 N10 C10 C9 9(4) . . . . ? C42 N10 C10 C11 -7(4) . . . . ? C40 N10 C10 C11 -172(2) . . . . ? C9 C10 C11 C12 0(3) . . . . ? N10 C10 C11 C12 -179(2) . . . . ? C8 N3 C12 C11 -1(3) . . . . ? Nd1 N3 C12 C11 169.9(16) . . . . ? C8 N3 C12 C13 -179.8(17) . . . . ? Nd1 N3 C12 C13 -9(2) . . . . ? C10 C11 C12 N3 1(3) . . . . ? C10 C11 C12 C13 180(2) . . . . ? C19 N4 C13 N5 -3(2) . . . . ? Nd1 N4 C13 N5 143.5(13) . . . . ? C19 N4 C13 C12 175.8(18) . . . . ? Nd1 N4 C13 C12 -38(2) . . . . ? C14 N5 C13 N4 2(2) . . . . ? C44 N5 C13 N4 -167.0(18) . . . . ? C14 N5 C13 C12 -176(2) . . . . ? C44 N5 C13 C12 14(3) . . . . ? N3 C12 C13 N4 32(3) . . . . ? C11 C12 C13 N4 -146.4(19) . . . . ? N3 C12 C13 N5 -149.3(19) . . . . ? C11 C12 C13 N5 32(3) . . . . ? C13 N5 C14 C15 -178(2) . . . . ? C44 N5 C14 C15 -8(3) . . . . ? C13 N5 C14 C19 0(2) . . . . ? C44 N5 C14 C19 169.3(17) . . . . ? N5 C14 C15 C16 178(2) . . . . ? C19 C14 C15 C16 1(3) . . . . ? C14 C15 C16 C17 4(3) . . . . ? C15 C16 C17 C18 -5(3) . . . . ? C15 C16 C17 C20 -179.5(18) . . . . ? C16 C17 C18 C19 1(3) . . . . ? C20 C17 C18 C19 175.4(18) . . . . ? C13 N4 C19 C18 -176(2) . . . . ? Nd1 N4 C19 C18 46(3) . . . . ? C13 N4 C19 C14 3(2) . . . . ? Nd1 N4 C19 C14 -134.9(14) . . . . ? C17 C18 C19 N4 -178.0(19) . . . . ? C17 C18 C19 C14 3(3) . . . . ? C15 C14 C19 N4 176.7(18) . . . . ? N5 C14 C19 N4 -1(2) . . . . ? C15 C14 C19 C18 -5(3) . . . . ? N5 C14 C19 C18 177.4(17) . . . . ? C18 C17 C20 C21 37(3) . . . . ? C16 C17 C20 C21 -149.1(19) . . . . ? C17 C20 C21 C22 -157.8(18) . . . . ? C17 C20 C21 C26 25(3) . . . . ? C26 C21 C22 C23 -2(3) . . . . ? C20 C21 C22 C23 -179.2(19) . . . . ? C21 C22 C23 C24 -1(3) . . . . ? C27 N7 C24 C25 1(2) . . . . ? C46 N7 C24 C25 170.6(16) . . . . ? C27 N7 C24 C23 -177(2) . . . . ? C46 N7 C24 C23 -7(3) . . . . ? C22 C23 C24 N7 -178.1(19) . . . . ? C22 C23 C24 C25 4(3) . . . . ? C27 N6 C25 C26 -176.2(19) . . . . ? Nd2 N6 C25 C26 61(2) . . . . ? C27 N6 C25 C24 2(2) . . . . ? Nd2 N6 C25 C24 -121.3(14) . . . . ? N7 C24 C25 N6 -1(2) . . . . ? C23 C24 C25 N6 176.8(17) . . . . ? N7 C24 C25 C26 176.7(16) . . . . ? C23 C24 C25 C26 -5(3) . . . . ? N6 C25 C26 C21 180.0(18) . . . . ? C24 C25 C26 C21 2(3) . . . . ? C22 C21 C26 C25 1(3) . . . . ? C20 C21 C26 C25 178.2(17) . . . . ? C25 N6 C27 N7 -1(2) . . . . ? Nd2 N6 C27 N7 132.8(13) . . . . ? C25 N6 C27 C28 -179.7(17) . . . . ? Nd2 N6 C27 C28 -46(2) . . . . ? C24 N7 C27 N6 0(2) . . . . ? C46 N7 C27 N6 -169.0(17) . . . . ? C24 N7 C27 C28 178.7(17) . . . . ? C46 N7 C27 C28 9(3) . . . . ? C32 N8 C28 C29 -5(3) . . . . ? Nd2 N8 C28 C29 -170.9(14) . . . . ? C32 N8 C28 C27 174.3(17) . . . . ? Nd2 N8 C28 C27 8(2) . . . . ? N6 C27 C28 N8 29(3) . . . . ? N7 C27 C28 N8 -149.4(19) . . . . ? N6 C27 C28 C29 -153(2) . . . . ? N7 C27 C28 C29 29(3) . . . . ? N8 C28 C29 C30 6(3) . . . . ? C27 C28 C29 C30 -172.6(18) . . . . ? C28 C29 C30 C31 -1(3) . . . . ? C29 C30 C31 C32 -5(3) . . . . ? C28 N8 C32 C31 -2(3) . . . . ? Nd2 N8 C32 C31 164.5(14) . . . . ? C28 N8 C32 C33 -170.7(17) . . . . ? Nd2 N8 C32 C33 -4(2) . . . . ? C30 C31 C32 N8 6(3) . . . . ? C30 C31 C32 C33 173.4(19) . . . . ? Nd2 O1 C33 N9 143.8(16) . . . . ? Nd2 O1 C33 C32 -36(2) . . . . ? C34 N9 C33 O1 -162(2) . . . . ? C36 N9 C33 O1 11(3) . . . . ? C34 N9 C33 C32 17(3) . . . . ? C36 N9 C33 C32 -170.0(17) . . . . ? N8 C32 C33 O1 25(3) . . . . ? C31 C32 C33 O1 -144(2) . . . . ? N8 C32 C33 N9 -154.8(19) . . . . ? C31 C32 C33 N9 37(3) . . . . ? C33 N9 C34 C35 98(3) . . . . ? C36 N9 C34 C35 -75(2) . . . . ? C33 N9 C36 C37 79(2) . . . . ? C34 N9 C36 C37 -107(2) . . . . ? C6 N2 C38 C39 85(2) . . . . ? C7 N2 C38 C39 -94(3) . . . . ? C10 N10 C40 C41 -90(3) . . . . ? C42 N10 C40 C41 105(3) . . . . ? C10 N10 C42 C43 -73(4) . . . . ? C40 N10 C42 C43 93(4) . . . . ? C13 N5 C44 C45 -111(2) . . . . ? C14 N5 C44 C45 82(2) . . . . ? C24 N7 C46 C47 85(2) . . . . ? C27 N7 C46 C47 -107(2) . . . . ? C54 N11 C48 C49 -178(2) . . . . ? Nd1 N11 C48 C49 40(3) . . . . ? C54 N11 C48 C53 1(2) . . . . ? Nd1 N11 C48 C53 -141.1(13) . . . . ? N11 C48 C49 C50 179.1(19) . . . . ? C53 C48 C49 C50 0(3) . . . . ? C48 C49 C50 C51 3(3) . . . . ? C49 C50 C51 C52 -6(3) . . . . ? C50 C51 C52 C53 4(3) . . . . ? C54 N12 C53 C52 179(2) . . . . ? C85 N12 C53 C52 -6(3) . . . . ? C54 N12 C53 C48 -3(2) . . . . ? C85 N12 C53 C48 171.7(16) . . . . ? C51 C52 C53 N12 177(2) . . . . ? C51 C52 C53 C48 -1(3) . . . . ? C49 C48 C53 N12 -179.3(18) . . . . ? N11 C48 C53 N12 1(2) . . . . ? C49 C48 C53 C52 -1(3) . . . . ? N11 C48 C53 C52 179.4(17) . . . . ? C53 N12 C54 N11 4(2) . . . . ? C85 N12 C54 N11 -170.4(17) . . . . ? C53 N12 C54 C55 -174.8(19) . . . . ? C85 N12 C54 C55 11(3) . . . . ? C48 N11 C54 N12 -3(2) . . . . ? Nd1 N11 C54 N12 146.5(13) . . . . ? C48 N11 C54 C55 175.9(17) . . . . ? Nd1 N11 C54 C55 -34(2) . . . . ? C59 N13 C55 C56 -3(3) . . . . ? Nd1 N13 C55 C56 165.8(14) . . . . ? C59 N13 C55 C54 -176.2(16) . . . . ? Nd1 N13 C55 C54 -8(2) . . . . ? N12 C54 C55 N13 -152.2(19) . . . . ? N11 C54 C55 N13 29(2) . . . . ? N12 C54 C55 C56 34(3) . . . . ? N11 C54 C55 C56 -144.9(18) . . . . ? N13 C55 C56 C57 3(3) . . . . ? C54 C55 C56 C57 176.2(18) . . . . ? C55 C56 C57 C58 -2(3) . . . . ? C55 C56 C57 N20 -178.8(18) . . . . ? C87 N20 C57 C56 -2(3) . . . . ? C89 N20 C57 C56 178.4(19) . . . . ? C87 N20 C57 C58 -178.6(17) . . . . ? C89 N20 C57 C58 2(3) . . . . ? C56 C57 C58 C59 1(3) . . . . ? N20 C57 C58 C59 178.0(18) . . . . ? C57 C58 C59 N13 -1(3) . . . . ? C57 C58 C59 C60 171.6(18) . . . . ? C55 N13 C59 C58 2(3) . . . . ? Nd1 N13 C59 C58 -166.5(14) . . . . ? C55 N13 C59 C60 -171.9(15) . . . . ? Nd1 N13 C59 C60 20(2) . . . . ? C66 N14 C60 N15 1(2) . . . . ? Nd1 N14 C60 N15 173.2(10) . . . . ? C66 N14 C60 C59 175.4(16) . . . . ? Nd1 N14 C60 C59 -13(2) . . . . ? C61 N15 C60 N14 -2(2) . . . . ? C91 N15 C60 N14 176.4(17) . . . . ? C61 N15 C60 C59 -175.3(17) . . . . ? C91 N15 C60 C59 3(3) . . . . ? C58 C59 C60 N14 -177.3(18) . . . . ? N13 C59 C60 N14 -4(2) . . . . ? C58 C59 C60 N15 -4(3) . . . . ? N13 C59 C60 N15 169.5(16) . . . . ? C60 N15 C61 C66 1(2) . . . . ? C91 N15 C61 C66 -177.1(16) . . . . ? C60 N15 C61 C62 179(2) . . . . ? C91 N15 C61 C62 1(3) . . . . ? N15 C61 C62 C63 -180(2) . . . . ? C66 C61 C62 C63 -2(3) . . . . ? C61 C62 C63 C64 3(3) . . . . ? C62 C63 C64 C65 -3(3) . . . . ? C62 C63 C64 C67 175.8(18) . . . . ? C63 C64 C65 C66 2(3) . . . . ? C67 C64 C65 C66 -176.6(17) . . . . ? N15 C61 C66 C65 179.5(17) . . . . ? C62 C61 C66 C65 1(3) . . . . ? N15 C61 C66 N14 0(2) . . . . ? C62 C61 C66 N14 -178.8(17) . . . . ? C64 C65 C66 C61 -1(3) . . . . ? C64 C65 C66 N14 178.4(18) . . . . ? C60 N14 C66 C61 -1(2) . . . . ? Nd1 N14 C66 C61 -170.3(13) . . . . ? C60 N14 C66 C65 179.6(19) . . . . ? Nd1 N14 C66 C65 10(3) . . . . ? C63 C64 C67 C68 -114(2) . . . . ? C65 C64 C67 C68 65(2) . . . . ? C64 C67 C68 C73 43(3) . . . . ? C64 C67 C68 C69 -139.1(19) . . . . ? C73 C68 C69 C70 -4(3) . . . . ? C67 C68 C69 C70 179(2) . . . . ? C68 C69 C70 C71 4(3) . . . . ? C74 N17 C71 C72 4(2) . . . . ? C93 N17 C71 C72 -170.7(18) . . . . ? C74 N17 C71 C70 -178(2) . . . . ? C93 N17 C71 C70 7(3) . . . . ? C69 C70 C71 N17 179(2) . . . . ? C69 C70 C71 C72 -3(3) . . . . ? C74 N16 C72 C71 1(2) . . . . ? Nd2 N16 C72 C71 -179.0(12) . . . . ? C74 N16 C72 C73 176(2) . . . . ? Nd2 N16 C72 C73 -4(3) . . . . ? N17 C71 C72 N16 -3(2) . . . . ? C70 C71 C72 N16 178.2(18) . . . . ? N17 C71 C72 C73 -178.8(18) . . . . ? C70 C71 C72 C73 3(3) . . . . ? C69 C68 C73 C72 3(3) . . . . ? C67 C68 C73 C72 -179.7(18) . . . . ? N16 C72 C73 C68 -176(2) . . . . ? C71 C72 C73 C68 -2(3) . . . . ? C72 N16 C74 N17 1(2) . . . . ? Nd2 N16 C74 N17 -178.5(12) . . . . ? C72 N16 C74 C75 -178.6(18) . . . . ? Nd2 N16 C74 C75 2(2) . . . . ? C71 N17 C74 N16 -3(2) . . . . ? C93 N17 C74 N16 170.9(19) . . . . ? C71 N17 C74 C75 176(2) . . . . ? C93 N17 C74 C75 -9(4) . . . . ? C79 N18 C75 C76 4(3) . . . . ? Nd2 N18 C75 C76 -151.0(15) . . . . ? C79 N18 C75 C74 175.8(18) . . . . ? Nd2 N18 C75 C74 21(2) . . . . ? N16 C74 C75 N18 -15(3) . . . . ? N17 C74 C75 N18 165(2) . . . . ? N16 C74 C75 C76 156(2) . . . . ? N17 C74 C75 C76 -24(4) . . . . ? N18 C75 C76 C77 -2(3) . . . . ? C74 C75 C76 C77 -173(2) . . . . ? C75 C76 C77 C78 0(3) . . . . ? C76 C77 C78 C79 0(3) . . . . ? C75 N18 C79 C78 -4(3) . . . . ? Nd2 N18 C79 C78 151.7(16) . . . . ? C75 N18 C79 C80 -174.2(17) . . . . ? Nd2 N18 C79 C80 -18(2) . . . . ? C77 C78 C79 N18 2(3) . . . . ? C77 C78 C79 C80 171(2) . . . . ? Nd2 O2 C80 N19 137.1(16) . . . . ? Nd2 O2 C80 C79 -43(2) . . . . ? C83 N19 C80 O2 8(3) . . . . ? C81 N19 C80 O2 -167.3(18) . . . . ? C83 N19 C80 C79 -172.4(18) . . . . ? C81 N19 C80 C79 12(3) . . . . ? N18 C79 C80 O2 39(2) . . . . ? C78 C79 C80 O2 -131(2) . . . . ? N18 C79 C80 N19 -141(2) . . . . ? C78 C79 C80 N19 49(3) . . . . ? C80 N19 C81 C82 110(2) . . . . ? C83 N19 C81 C82 -65(3) . . . . ? C80 N19 C83 C84 77(2) . . . . ? C81 N19 C83 C84 -108(2) . . . . ? C54 N12 C85 C86 -110(2) . . . . ? C53 N12 C85 C86 76(2) . . . . ? C57 N20 C87 C88 -84(2) . . . . ? C89 N20 C87 C88 96(2) . . . . ? C57 N20 C89 C90 -83(3) . . . . ? C87 N20 C89 C90 97(2) . . . . ? C61 N15 C91 C92 -98(2) . . . . ? C60 N15 C91 C92 85(2) . . . . ? C74 N17 C93 C94 105(3) . . . . ? C71 N17 C93 C94 -82(3) . . . . ? C101 N21 C95 C100 3(2) . . . . ? Nd1 N21 C95 C100 -140.8(14) . . . . ? C101 N21 C95 C96 -175(2) . . . . ? Nd1 N21 C95 C96 41(3) . . . . ? C100 C95 C96 C97 3(3) . . . . ? N21 C95 C96 C97 -179.1(19) . . . . ? C95 C96 C97 C98 0(3) . . . . ? C96 C97 C98 C99 -4(3) . . . . ? C97 C98 C99 C100 4(3) . . . . ? C101 N22 C100 C95 3(2) . . . . ? C132 N22 C100 C95 173.8(16) . . . . ? C101 N22 C100 C99 -180(2) . . . . ? C132 N22 C100 C99 -9(3) . . . . ? C96 C95 C100 N22 174.2(17) . . . . ? N21 C95 C100 N22 -4(2) . . . . ? C96 C95 C100 C99 -3(3) . . . . ? N21 C95 C100 C99 178.8(17) . . . . ? C98 C99 C100 N22 -177(2) . . . . ? C98 C99 C100 C95 0(3) . . . . ? C95 N21 C101 N22 0(2) . . . . ? Nd1 N21 C101 N22 151.7(12) . . . . ? C95 N21 C101 C102 173.0(17) . . . . ? Nd1 N21 C101 C102 -35(2) . . . . ? C100 N22 C101 N21 -2(2) . . . . ? C132 N22 C101 N21 -171.2(17) . . . . ? C100 N22 C101 C102 -174.9(18) . . . . ? C132 N22 C101 C102 16(3) . . . . ? C106 N23 C102 C103 -1(3) . . . . ? Nd1 N23 C102 C103 154.2(15) . . . . ? C106 N23 C102 C101 -177.0(16) . . . . ? Nd1 N23 C102 C101 -21(2) . . . . ? N21 C101 C102 N23 39(3) . . . . ? N22 C101 C102 N23 -148.5(18) . . . . ? N21 C101 C102 C103 -137(2) . . . . ? N22 C101 C102 C103 36(3) . . . . ? N23 C102 C103 C104 0(3) . . . . ? C101 C102 C103 C104 174.6(19) . . . . ? C102 C103 C104 C105 3(3) . . . . ? C102 C103 C104 N30 -176.6(19) . . . . ? C136 N30 C104 C103 -176(2) . . . . ? C134 N30 C104 C103 10(3) . . . . ? C136 N30 C104 C105 4(3) . . . . ? C134 N30 C104 C105 -169(2) . . . . ? C103 C104 C105 C106 -4(3) . . . . ? N30 C104 C105 C106 176.0(19) . . . . ? C102 N23 C106 C105 1(3) . . . . ? Nd1 N23 C106 C105 -154.5(15) . . . . ? C102 N23 C106 C107 177.7(16) . . . . ? Nd1 N23 C106 C107 23(2) . . . . ? C104 C105 C106 N23 2(3) . . . . ? C104 C105 C106 C107 -174.9(19) . . . . ? C113 N24 C107 N25 5(2) . . . . ? Nd1 N24 C107 N25 162.5(13) . . . . ? C113 N24 C107 C106 176.1(18) . . . . ? Nd1 N24 C107 C106 -26(2) . . . . ? C108 N25 C107 N24 -8(2) . . . . ? C138 N25 C107 N24 164(2) . . . . ? C108 N25 C107 C106 -178.9(19) . . . . ? C138 N25 C107 C106 -7(4) . . . . ? N23 C106 C107 N24 4(3) . . . . ? C105 C106 C107 N24 -179.0(19) . . . . ? N23 C106 C107 N25 174.1(18) . . . . ? C105 C106 C107 N25 -9(3) . . . . ? C107 N25 C108 C113 7(2) . . . . ? C138 N25 C108 C113 -165(2) . . . . ? C107 N25 C108 C109 -180(2) . . . . ? C138 N25 C108 C109 7(4) . . . . ? C113 C108 C109 C110 -2(4) . . . . ? N25 C108 C109 C110 -173(2) . . . . ? C108 C109 C110 C111 3(4) . . . . ? C109 C110 C111 C112 -2(4) . . . . ? C109 C110 C111 C114 178(2) . . . . ? C110 C111 C112 C113 -1(3) . . . . ? C114 C111 C112 C113 178.4(19) . . . . ? N25 C108 C113 C112 172.0(18) . . . . ? C109 C108 C113 C112 -1(3) . . . . ? N25 C108 C113 N24 -5(2) . . . . ? C109 C108 C113 N24 -178(2) . . . . ? C111 C112 C113 C108 2(3) . . . . ? C111 C112 C113 N24 179(2) . . . . ? C107 N24 C113 C108 0(2) . . . . ? Nd1 N24 C113 C108 -150.3(15) . . . . ? C107 N24 C113 C112 -176(2) . . . . ? Nd1 N24 C113 C112 33(3) . . . . ? C112 C111 C114 C115 26(3) . . . . ? C110 C111 C114 C115 -154.6(19) . . . . ? C111 C114 C115 C120 65(3) . . . . ? C111 C114 C115 C116 -117(2) . . . . ? C120 C115 C116 C117 -4(3) . . . . ? C114 C115 C116 C117 178(2) . . . . ? C115 C116 C117 C118 3(3) . . . . ? C116 C117 C118 C119 2(3) . . . . ? C116 C117 C118 N27 178(2) . . . . ? C121 N27 C118 C117 -176(2) . . . . ? C140 N27 C118 C117 3(3) . . . . ? C121 N27 C118 C119 0(2) . . . . ? C140 N27 C118 C119 178.9(17) . . . . ? C117 C118 C119 N26 176.1(18) . . . . ? N27 C118 C119 N26 0(2) . . . . ? C117 C118 C119 C120 -6(3) . . . . ? N27 C118 C119 C120 177.9(17) . . . . ? C121 N26 C119 C118 0(2) . . . . ? Nd2 N26 C119 C118 -172.5(12) . . . . ? C121 N26 C119 C120 -177(2) . . . . ? Nd2 N26 C119 C120 10(3) . . . . ? C116 C115 C120 C119 1(3) . . . . ? C114 C115 C120 C119 178.3(18) . . . . ? C118 C119 C120 C115 4(3) . . . . ? N26 C119 C120 C115 -178(2) . . . . ? C119 N26 C121 N27 0(2) . . . . ? Nd2 N26 C121 N27 173.3(11) . . . . ? C119 N26 C121 C122 175.7(17) . . . . ? Nd2 N26 C121 C122 -11(2) . . . . ? C118 N27 C121 N26 0(2) . . . . ? C140 N27 C121 N26 -178.6(18) . . . . ? C118 N27 C121 C122 -175.6(18) . . . . ? C140 N27 C121 C122 6(3) . . . . ? C126 N28 C122 C123 -5(3) . . . . ? Nd2 N28 C122 C123 171.9(15) . . . . ? C126 N28 C122 C121 176.8(17) . . . . ? Nd2 N28 C122 C121 -7(2) . . . . ? N26 C121 C122 N28 11(3) . . . . ? N27 C121 C122 N28 -173.2(18) . . . . ? N26 C121 C122 C123 -167(2) . . . . ? N27 C121 C122 C123 8(3) . . . . ? N28 C122 C123 C124 1(3) . . . . ? C121 C122 C123 C124 179(2) . . . . ? C122 C123 C124 C125 1(4) . . . . ? C123 C124 C125 C126 1(4) . . . . ? C122 N28 C126 C125 7(3) . . . . ? Nd2 N28 C126 C125 -170.0(16) . . . . ? C122 N28 C126 C127 -178.5(18) . . . . ? Nd2 N28 C126 C127 5(2) . . . . ? C124 C125 C126 N28 -5(3) . . . . ? C124 C125 C126 C127 -179(2) . . . . ? Nd2 O3 C127 N29 -137.5(16) . . . . ? Nd2 O3 C127 C126 41(2) . . . . ? C130 N29 C127 O3 -12(3) . . . . ? C128 N29 C127 O3 171(2) . . . . ? C130 N29 C127 C126 169(2) . . . . ? C128 N29 C127 C126 -7(3) . . . . ? N28 C126 C127 O3 -28(3) . . . . ? C125 C126 C127 O3 146(2) . . . . ? N28 C126 C127 N29 150(2) . . . . ? C125 C126 C127 N29 -35(3) . . . . ? C127 N29 C128 C129 -139(3) . . . . ? C130 N29 C128 C129 45(3) . . . . ? C127 N29 C130 C131 86(3) . . . . ? C128 N29 C130 C131 -97(3) . . . . ? C100 N22 C132 C133 -75(2) . . . . ? C101 N22 C132 C133 93(2) . . . . ? C104 N30 C134 C135 -89(3) . . . . ? C136 N30 C134 C135 96(2) . . . . ? C104 N30 C136 C137 -84(3) . . . . ? C134 N30 C136 C137 90(2) . . . . ? C107 N25 C138 C139 95(3) . . . . ? C108 N25 C138 C139 -94(3) . . . . ? C121 N27 C140 C141 75(3) . . . . ? C118 N27 C140 C141 -103(2) . . . . ? C142 O28 C143 C145 -168.9(18) . . . . ? C142 O28 C143 C144 72(2) . . . . ? C142 O28 C143 C146 -53(2) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 19.78 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 1.558 _refine_diff_density_min -0.885 _refine_diff_density_rms 0.167 # Attachment 'tj296-rev.cif' data_tj296 _database_code_depnum_ccdc_archive 'CCDC 663487' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C141 H156 N30 O3 Sm2, C5 H12 O, 6(C2 H3 N), 6(Cl O4)' _chemical_formula_sum 'C158 H186 Cl6 N36 O28 Sm2' _chemical_formula_weight 3550.83 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 '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(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.3200(16) _cell_length_b 24.6739(11) _cell_length_c 31.934(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.178(6) _cell_angle_gamma 90.00 _cell_volume 16420.6(18) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 5947 _cell_measurement_theta_min 2.14285 _cell_measurement_theta_max 18.0185 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.436 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7344 _exptl_absorpt_coefficient_mu 0.887 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(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 'Oxford Diffraction KM4/Sapphire CCD' _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_% ? _diffrn_reflns_number 96524 _diffrn_reflns_av_R_equivalents 0.2021 _diffrn_reflns_av_sigmaI/netI 0.5335 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 25.03 _reflns_number_total 28163 _reflns_number_gt 6911 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction, CrysAlis CCD' _computing_cell_refinement 'Oxford Diffraction, CrysAlis RED' _computing_data_reduction 'Oxford Diffraction, CrysAlis RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0000P)^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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 28163 _refine_ls_number_parameters 961 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2927 _refine_ls_R_factor_gt 0.1101 _refine_ls_wR_factor_ref 0.1858 _refine_ls_wR_factor_gt 0.1364 _refine_ls_goodness_of_fit_ref 0.838 _refine_ls_restrained_S_all 0.838 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 0.37868(4) 0.01773(3) 0.14345(3) 0.0163(2) Uani 1 1 d . . . Sm2 Sm 0.13743(4) 0.04145(4) 0.34840(3) 0.0237(3) Uani 1 1 d . . . O1 O 0.0604(5) 0.1050(5) 0.3660(4) 0.039(4) Uiso 1 1 d . . . O2 O 0.0694(5) -0.0138(5) 0.3812(4) 0.045(4) Uiso 1 1 d . . . O3 O 0.1849(5) 0.0571(4) 0.4213(4) 0.030(3) Uiso 1 1 d . . . N1 N 0.3742(6) 0.0431(5) 0.0631(4) 0.024(4) Uiso 1 1 d . . . N2 N 0.3059(7) 0.0825(6) 0.0057(5) 0.034(4) Uiso 1 1 d . . . N3 N 0.2888(5) -0.0199(5) 0.0861(4) 0.017(3) Uiso 1 1 d . . . N4 N 0.3072(6) -0.0539(5) 0.1683(4) 0.020(4) Uiso 1 1 d . . . N5 N 0.2701(6) -0.1385(5) 0.1480(5) 0.027(4) Uiso 1 1 d . . . N6 N 0.2595(5) 0.0621(4) 0.3447(4) 0.008(3) Uiso 1 1 d . . . N7 N 0.3358(6) 0.0888(5) 0.3974(4) 0.020(4) Uiso 1 1 d . . . N8 N 0.1758(6) 0.1378(5) 0.3639(4) 0.024(4) Uiso 1 1 d . . . N9 N 0.0142(6) 0.1880(5) 0.3478(4) 0.025(4) Uiso 1 1 d . . . N10 N 0.1229(10) -0.0693(8) -0.0020(7) 0.101(7) Uiso 1 1 d . . . N11 N 0.4216(6) -0.0743(5) 0.1190(4) 0.020(4) Uiso 1 1 d . . . N12 N 0.4315(6) -0.1631(5) 0.1389(4) 0.026(4) Uiso 1 1 d . . . N13 N 0.4504(5) -0.0379(5) 0.2014(4) 0.021(4) Uiso 1 1 d . . . N14 N 0.4010(5) 0.0563(5) 0.2200(4) 0.018(3) Uiso 1 1 d . . . N15 N 0.4609(6) 0.0606(5) 0.2874(5) 0.030(4) Uiso 1 1 d . . . N16 N 0.0994(6) 0.0946(5) 0.2778(4) 0.024(4) Uiso 1 1 d . . . N17 N 0.0287(6) 0.1167(5) 0.2183(4) 0.024(4) Uiso 1 1 d . . . N18 N 0.0242(6) 0.0189(5) 0.3024(4) 0.028(4) Uiso 1 1 d . . . N19 N 0.0110(6) -0.0916(5) 0.3684(4) 0.026(4) Uiso 1 1 d . . . N20 N 0.5978(7) -0.1199(5) 0.2881(5) 0.034(4) Uiso 1 1 d . . . N21 N 0.4936(5) 0.0556(5) 0.1518(4) 0.013(3) Uiso 1 1 d . . . N22 N 0.5559(6) 0.1259(5) 0.1811(4) 0.021(4) Uiso 1 1 d . . . N23 N 0.3865(6) 0.1213(4) 0.1370(4) 0.014(3) Uiso 1 1 d . . . N24 N 0.2705(6) 0.0736(5) 0.1366(4) 0.028(4) Uiso 1 1 d . . . N25 N 0.2125(8) 0.1427(6) 0.0985(5) 0.051(5) Uiso 1 1 d . . . N26 N 0.1599(5) -0.0451(5) 0.3082(4) 0.012(3) Uiso 1 1 d . . . N27 N 0.1859(6) -0.1323(5) 0.3022(4) 0.022(4) Uiso 1 1 d . . . N28 N 0.1974(6) -0.0405(5) 0.3917(4) 0.024(4) Uiso 1 1 d . . . N29 N 0.1869(7) 0.0277(7) 0.4860(6) 0.059(5) Uiso 1 1 d . . . N30 N 0.4039(9) 0.2697(7) 0.0807(6) 0.073(6) Uiso 1 1 d . . . C1 C 0.4072(7) 0.0829(6) 0.0440(5) 0.020(4) Uiso 1 1 d . . . C2 C 0.4712(8) 0.1022(6) 0.0514(5) 0.026(5) Uiso 1 1 d . . . H2A H 0.5025 0.0881 0.0744 0.031 Uiso 1 1 calc R . . C3 C 0.4878(8) 0.1407(6) 0.0256(5) 0.031(5) Uiso 1 1 d . . . H3A H 0.5317 0.1510 0.0303 0.037 Uiso 1 1 calc R . . C4 C 0.4456(9) 0.1660(7) -0.0071(6) 0.046(6) Uiso 1 1 d . . . H4A H 0.4594 0.1950 -0.0226 0.055 Uiso 1 1 calc R . . C5 C 0.3848(9) 0.1488(7) -0.0166(6) 0.042(6) Uiso 1 1 d . . . H5A H 0.3554 0.1642 -0.0401 0.051 Uiso 1 1 calc R . . C6 C 0.3641(8) 0.1078(7) 0.0084(6) 0.028(5) Uiso 1 1 d . . . C7 C 0.3165(7) 0.0445(7) 0.0377(5) 0.019(4) Uiso 1 1 d . . . C8 C 0.2744(9) 0.0060(7) 0.0496(6) 0.040(6) Uiso 1 1 d . . . C9 C 0.2188(7) -0.0121(7) 0.0182(5) 0.028(5) Uiso 1 1 d . . . H9A H 0.2090 0.0045 -0.0093 0.034 Uiso 1 1 calc R . . C10 C 0.1804(11) -0.0529(9) 0.0278(8) 0.070(7) Uiso 1 1 d . . . C11 C 0.1980(8) -0.0781(7) 0.0672(6) 0.037(5) Uiso 1 1 d . . . H11A H 0.1726 -0.1061 0.0756 0.045 Uiso 1 1 calc R . . C12 C 0.2536(7) -0.0609(6) 0.0936(5) 0.019(4) Uiso 1 1 d . . . C13 C 0.2772(7) -0.0878(7) 0.1352(6) 0.022(5) Uiso 1 1 d . . . C14 C 0.2963(7) -0.1409(6) 0.1913(6) 0.021(4) Uiso 1 1 d . . . C15 C 0.3032(7) -0.1829(7) 0.2193(5) 0.023(5) Uiso 1 1 d . . . H15A H 0.2893 -0.2187 0.2110 0.028 Uiso 1 1 calc R . . C16 C 0.3328(7) -0.1691(7) 0.2615(6) 0.034(5) Uiso 1 1 d . . . H16A H 0.3413 -0.1975 0.2819 0.040 Uiso 1 1 calc R . . C17 C 0.3503(8) -0.1176(7) 0.2754(6) 0.029(5) Uiso 1 1 d . . . C18 C 0.3415(7) -0.0770(6) 0.2453(5) 0.018(4) Uiso 1 1 d . . . H18A H 0.3535 -0.0408 0.2537 0.021 Uiso 1 1 calc R . . C19 C 0.3155(7) -0.0884(6) 0.2028(5) 0.020(4) Uiso 1 1 d . . . C20 C 0.3802(7) -0.1065(6) 0.3216(5) 0.019(4) Uiso 1 1 d . . . H20A H 0.3660 -0.1357 0.3386 0.023 Uiso 1 1 calc R . . H20B H 0.4272 -0.1108 0.3247 0.023 Uiso 1 1 calc R . . C21 C 0.3702(7) -0.0557(6) 0.3420(5) 0.014(4) Uiso 1 1 d . . . C22 C 0.4161(7) -0.0384(7) 0.3780(5) 0.028(5) Uiso 1 1 d . . . H22A H 0.4529 -0.0602 0.3878 0.034 Uiso 1 1 calc R . . C23 C 0.4094(8) 0.0092(7) 0.3995(6) 0.041(5) Uiso 1 1 d . . . H23A H 0.4402 0.0192 0.4243 0.049 Uiso 1 1 calc R . . C24 C 0.3558(8) 0.0426(7) 0.3837(5) 0.028(5) Uiso 1 1 d . . . C25 C 0.3087(6) 0.0245(6) 0.3509(5) 0.010(4) Uiso 1 1 d . . . C26 C 0.3160(6) -0.0237(6) 0.3285(4) 0.012(4) Uiso 1 1 d . . . H26A H 0.2840 -0.0342 0.3044 0.015 Uiso 1 1 calc R . . C27 C 0.2794(8) 0.1017(7) 0.3730(6) 0.026(5) Uiso 1 1 d . . . C28 C 0.2380(8) 0.1476(7) 0.3753(6) 0.030(5) Uiso 1 1 d . . . C29 C 0.2629(8) 0.2005(7) 0.3910(5) 0.036(5) Uiso 1 1 d . . . H29A H 0.3073 0.2089 0.3955 0.043 Uiso 1 1 calc R . . C30 C 0.2185(8) 0.2378(7) 0.3991(5) 0.029(5) Uiso 1 1 d . . . H30A H 0.2324 0.2710 0.4131 0.035 Uiso 1 1 calc R . . C31 C 0.1545(8) 0.2265(7) 0.3868(5) 0.038(5) Uiso 1 1 d . . . H31A H 0.1240 0.2535 0.3900 0.046 Uiso 1 1 calc R . . C32 C 0.1335(7) 0.1768(6) 0.3700(5) 0.018(4) Uiso 1 1 d . . . C33 C 0.0660(8) 0.1551(7) 0.3607(6) 0.032(5) Uiso 1 1 d . . . C34 C 0.0135(8) 0.2430(7) 0.3306(6) 0.039(5) Uiso 1 1 d . . . H34A H 0.0569 0.2591 0.3389 0.047 Uiso 1 1 calc R . . H34B H -0.0165 0.2658 0.3428 0.047 Uiso 1 1 calc R . . C35 C -0.0069(9) 0.2420(7) 0.2831(6) 0.054(6) Uiso 1 1 d . . . H35A H -0.0053 0.2788 0.2718 0.082 Uiso 1 1 calc R . . H35B H -0.0508 0.2280 0.2750 0.082 Uiso 1 1 calc R . . H35C H 0.0220 0.2184 0.2712 0.082 Uiso 1 1 calc R . . C36 C -0.0477(9) 0.1636(8) 0.3485(6) 0.064(7) Uiso 1 1 d . . . H36A H -0.0481 0.1260 0.3378 0.077 Uiso 1 1 calc R . . H36B H -0.0817 0.1840 0.3288 0.077 Uiso 1 1 calc R . . C37 C -0.0636(9) 0.1631(8) 0.3940(6) 0.068(7) Uiso 1 1 d . . . H37A H -0.1085 0.1525 0.3917 0.102 Uiso 1 1 calc R . . H37B H -0.0567 0.1993 0.4067 0.102 Uiso 1 1 calc R . . H37C H -0.0356 0.1370 0.4122 0.102 Uiso 1 1 calc R . . C38 C 0.2467(9) 0.0990(7) -0.0258(6) 0.052(6) Uiso 1 1 d . . . H38A H 0.2086 0.0902 -0.0139 0.063 Uiso 1 1 calc R . . H38B H 0.2474 0.1387 -0.0301 0.063 Uiso 1 1 calc R . . C39 C 0.2409(8) 0.0713(6) -0.0679(5) 0.041(5) Uiso 1 1 d . . . H39A H 0.1976 0.0768 -0.0851 0.061 Uiso 1 1 calc R . . H39B H 0.2488 0.0324 -0.0632 0.061 Uiso 1 1 calc R . . H39C H 0.2725 0.0864 -0.0829 0.061 Uiso 1 1 calc R . . C40 C 0.1070(12) -0.0440(10) -0.0501(8) 0.114(10) Uiso 1 1 d . . . H40A H 0.1462 -0.0337 -0.0601 0.136 Uiso 1 1 calc R . . H40B H 0.0802 -0.0685 -0.0711 0.136 Uiso 1 1 calc R . . C41 C 0.0731(11) 0.0006(9) -0.0401(8) 0.113(10) Uiso 1 1 d . . . H41A H 0.0566 0.0215 -0.0663 0.169 Uiso 1 1 calc R . . H41B H 0.1016 0.0236 -0.0193 0.169 Uiso 1 1 calc R . . H41C H 0.0372 -0.0117 -0.0278 0.169 Uiso 1 1 calc R . . C42 C 0.0817(11) -0.1137(9) 0.0114(8) 0.091(9) Uiso 1 1 d . . . H42A H 0.0810 -0.1103 0.0422 0.110 Uiso 1 1 calc R . . H42B H 0.0371 -0.1113 -0.0054 0.110 Uiso 1 1 calc R . . C43 C 0.1116(13) -0.1662(10) 0.0029(8) 0.146(12) Uiso 1 1 d . . . H43A H 0.0810 -0.1958 0.0033 0.219 Uiso 1 1 calc R . . H43B H 0.1503 -0.1726 0.0250 0.219 Uiso 1 1 calc R . . H43C H 0.1230 -0.1648 -0.0253 0.219 Uiso 1 1 calc R . . C44 C 0.2521(7) -0.1854(6) 0.1215(5) 0.028(5) Uiso 1 1 d . . . H44A H 0.2857 -0.2134 0.1295 0.033 Uiso 1 1 calc R . . H44B H 0.2506 -0.1753 0.0913 0.033 Uiso 1 1 calc R . . C45 C 0.1875(7) -0.2099(6) 0.1247(5) 0.027(5) Uiso 1 1 d . . . H45A H 0.1712 -0.2321 0.0993 0.040 Uiso 1 1 calc R . . H45B H 0.1570 -0.1807 0.1264 0.040 Uiso 1 1 calc R . . H45C H 0.1929 -0.2325 0.1504 0.040 Uiso 1 1 calc R . . C46 C 0.3673(8) 0.1184(7) 0.4386(5) 0.036(5) Uiso 1 1 d . . . H46A H 0.3356 0.1434 0.4468 0.043 Uiso 1 1 calc R . . H46B H 0.3795 0.0915 0.4619 0.043 Uiso 1 1 calc R . . C47 C 0.4269(8) 0.1506(7) 0.4343(6) 0.058(7) Uiso 1 1 d . . . H47A H 0.4461 0.1671 0.4620 0.087 Uiso 1 1 calc R . . H47B H 0.4146 0.1792 0.4128 0.087 Uiso 1 1 calc R . . H47C H 0.4580 0.1263 0.4254 0.087 Uiso 1 1 calc R . . C48 C 0.3998(7) -0.1064(6) 0.0818(5) 0.012(4) Uiso 1 1 d . . . C49 C 0.3788(7) -0.0913(6) 0.0394(5) 0.019(4) Uiso 1 1 d . . . H49A H 0.3754 -0.0548 0.0297 0.023 Uiso 1 1 calc R . . C50 C 0.3633(8) -0.1360(7) 0.0126(6) 0.041(6) Uiso 1 1 d . . . H50A H 0.3480 -0.1292 -0.0170 0.049 Uiso 1 1 calc R . . C51 C 0.3685(7) -0.1904(7) 0.0260(6) 0.029(5) Uiso 1 1 d . . . H51A H 0.3570 -0.2183 0.0053 0.035 Uiso 1 1 calc R . . C52 C 0.3893(7) -0.2036(7) 0.0671(6) 0.030(5) Uiso 1 1 d . . . H52A H 0.3922 -0.2400 0.0769 0.036 Uiso 1 1 calc R . . C53 C 0.4064(7) -0.1595(7) 0.0944(6) 0.023(5) Uiso 1 1 d . . . C54 C 0.4398(7) -0.1095(6) 0.1520(5) 0.017(4) Uiso 1 1 d . . . C55 C 0.4718(7) -0.0894(6) 0.1946(5) 0.014(4) Uiso 1 1 d . . . C56 C 0.5185(7) -0.1167(6) 0.2198(5) 0.023(5) Uiso 1 1 d . . . H56A H 0.5314 -0.1510 0.2109 0.028 Uiso 1 1 calc R . . C57 C 0.5498(8) -0.0948(7) 0.2607(6) 0.027(5) Uiso 1 1 d . . . C58 C 0.5295(8) -0.0423(7) 0.2690(5) 0.036(5) Uiso 1 1 d . . . H58A H 0.5513 -0.0240 0.2940 0.043 Uiso 1 1 calc R . . C59 C 0.4803(8) -0.0172(7) 0.2428(6) 0.029(5) Uiso 1 1 d . . . C60 C 0.4496(6) 0.0339(6) 0.2514(5) 0.010(4) Uiso 1 1 d . . . C61 C 0.4163(7) 0.1051(6) 0.2823(5) 0.015(4) Uiso 1 1 d . . . C62 C 0.4074(7) 0.1435(6) 0.3121(5) 0.019(4) Uiso 1 1 d . . . H62A H 0.4310 0.1435 0.3408 0.023 Uiso 1 1 calc R . . C63 C 0.3608(7) 0.1821(6) 0.2962(5) 0.023(5) Uiso 1 1 d . . . H63A H 0.3564 0.2124 0.3137 0.028 Uiso 1 1 calc R . . C64 C 0.3194(7) 0.1783(6) 0.2549(5) 0.016(4) Uiso 1 1 d . . . C65 C 0.3347(7) 0.1385(6) 0.2283(5) 0.023(5) Uiso 1 1 d . . . H65A H 0.3109 0.1374 0.1996 0.027 Uiso 1 1 calc R . . C66 C 0.3837(7) 0.0990(6) 0.2410(5) 0.017(4) Uiso 1 1 d . . . C67 C 0.2694(6) 0.2189(6) 0.2404(5) 0.017(4) Uiso 1 1 d . . . H67A H 0.2753 0.2352 0.2132 0.020 Uiso 1 1 calc R . . H67B H 0.2728 0.2481 0.2620 0.020 Uiso 1 1 calc R . . C68 C 0.2033(8) 0.1923(6) 0.2338(6) 0.024(5) Uiso 1 1 d . . . C69 C 0.1588(9) 0.2063(7) 0.1963(6) 0.051(6) Uiso 1 1 d . . . H69A H 0.1707 0.2321 0.1774 0.061 Uiso 1 1 calc R . . C70 C 0.0966(8) 0.1829(7) 0.1860(6) 0.036(5) Uiso 1 1 d . . . H70A H 0.0665 0.1916 0.1604 0.044 Uiso 1 1 calc R . . C71 C 0.0825(9) 0.1460(7) 0.2162(6) 0.036(5) Uiso 1 1 d . . . C72 C 0.1267(8) 0.1293(7) 0.2537(6) 0.024(5) Uiso 1 1 d . . . C73 C 0.1887(7) 0.1556(6) 0.2624(5) 0.022(5) Uiso 1 1 d . . . H73A H 0.2192 0.1474 0.2879 0.026 Uiso 1 1 calc R . . C74 C 0.0402(8) 0.0878(7) 0.2532(6) 0.032(5) Uiso 1 1 d . . . C75 C -0.0069(8) 0.0549(7) 0.2682(6) 0.033(5) Uiso 1 1 d . . . C76 C -0.0748(8) 0.0589(7) 0.2575(6) 0.045(6) Uiso 1 1 d . . . H76A H -0.0965 0.0826 0.2358 0.055 Uiso 1 1 calc R . . C77 C -0.1065(9) 0.0266(7) 0.2803(6) 0.044(6) Uiso 1 1 d . . . H77A H -0.1520 0.0286 0.2729 0.053 Uiso 1 1 calc R . . C78 C -0.0813(9) -0.0088(7) 0.3130(6) 0.050(6) Uiso 1 1 d . . . H78A H -0.1063 -0.0297 0.3283 0.060 Uiso 1 1 calc R . . C79 C -0.0145(8) -0.0099(7) 0.3206(5) 0.028(5) Uiso 1 1 d . . . C80 C 0.0245(8) -0.0431(8) 0.3587(6) 0.032(5) Uiso 1 1 d . . . C81 C -0.0335(8) -0.1286(6) 0.3414(5) 0.032(5) Uiso 1 1 d . . . H81A H -0.0592 -0.1078 0.3173 0.039 Uiso 1 1 calc R . . H81B H -0.0634 -0.1434 0.3584 0.039 Uiso 1 1 calc R . . C82 C -0.0023(9) -0.1745(7) 0.3237(6) 0.066(7) Uiso 1 1 d . . . H82A H -0.0353 -0.1997 0.3090 0.099 Uiso 1 1 calc R . . H82B H 0.0265 -0.1935 0.3471 0.099 Uiso 1 1 calc R . . H82C H 0.0223 -0.1607 0.3033 0.099 Uiso 1 1 calc R . . C83 C 0.0424(8) -0.1137(7) 0.4094(5) 0.035(5) Uiso 1 1 d . . . H83A H 0.0890 -0.1065 0.4137 0.042 Uiso 1 1 calc R . . H83B H 0.0365 -0.1535 0.4085 0.042 Uiso 1 1 calc R . . C84 C 0.0185(9) -0.0912(8) 0.4484(6) 0.076(8) Uiso 1 1 d . . . H84A H 0.0483 -0.1018 0.4748 0.114 Uiso 1 1 calc R . . H84B H -0.0242 -0.1060 0.4485 0.114 Uiso 1 1 calc R . . H84C H 0.0160 -0.0516 0.4465 0.114 Uiso 1 1 calc R . . C85 C 0.4357(8) -0.2109(7) 0.1654(6) 0.040(5) Uiso 1 1 d . . . H85A H 0.3961 -0.2326 0.1566 0.048 Uiso 1 1 calc R . . H85B H 0.4392 -0.1999 0.1956 0.048 Uiso 1 1 calc R . . C86 C 0.4920(8) -0.2444(7) 0.1618(6) 0.045(6) Uiso 1 1 d . . . H86A H 0.4889 -0.2798 0.1751 0.067 Uiso 1 1 calc R . . H86B H 0.5314 -0.2262 0.1764 0.067 Uiso 1 1 calc R . . H86C H 0.4930 -0.2495 0.1315 0.067 Uiso 1 1 calc R . . C87 C 0.6232(8) -0.1729(6) 0.2785(6) 0.034(5) Uiso 1 1 d . . . H87A H 0.6682 -0.1767 0.2943 0.041 Uiso 1 1 calc R . . H87B H 0.6225 -0.1753 0.2474 0.041 Uiso 1 1 calc R . . C88 C 0.5833(9) -0.2178(7) 0.2911(6) 0.064(7) Uiso 1 1 d . . . H88A H 0.6023 -0.2528 0.2865 0.096 Uiso 1 1 calc R . . H88B H 0.5396 -0.2158 0.2737 0.096 Uiso 1 1 calc R . . H88C H 0.5819 -0.2141 0.3215 0.096 Uiso 1 1 calc R . . C89 C 0.6271(9) -0.0957(7) 0.3298(6) 0.054(6) Uiso 1 1 d . . . H89A H 0.6453 -0.1245 0.3504 0.064 Uiso 1 1 calc R . . H89B H 0.5944 -0.0756 0.3414 0.064 Uiso 1 1 calc R . . C90 C 0.6806(8) -0.0569(7) 0.3225(6) 0.055(6) Uiso 1 1 d . . . H90A H 0.7069 -0.0461 0.3502 0.083 Uiso 1 1 calc R . . H90B H 0.6613 -0.0247 0.3071 0.083 Uiso 1 1 calc R . . H90C H 0.7076 -0.0753 0.3056 0.083 Uiso 1 1 calc R . . C91 C 0.5035(7) 0.0505(6) 0.3298(5) 0.028(5) Uiso 1 1 d . . . H91A H 0.5063 0.0111 0.3360 0.034 Uiso 1 1 calc R . . H91B H 0.4866 0.0689 0.3527 0.034 Uiso 1 1 calc R . . C92 C 0.5707(9) 0.0735(8) 0.3276(6) 0.079(8) Uiso 1 1 d . . . H92A H 0.5969 0.0766 0.3567 0.119 Uiso 1 1 calc R . . H92B H 0.5658 0.1093 0.3141 0.119 Uiso 1 1 calc R . . H92C H 0.5918 0.0490 0.3108 0.119 Uiso 1 1 calc R . . C93 C -0.0274(9) 0.1172(7) 0.1805(6) 0.056(6) Uiso 1 1 d . . . H93A H -0.0525 0.0835 0.1806 0.068 Uiso 1 1 calc R . . H93B H -0.0110 0.1178 0.1537 0.068 Uiso 1 1 calc R . . C94 C -0.0718(9) 0.1664(7) 0.1809(6) 0.066(7) Uiso 1 1 d . . . H94A H -0.1153 0.1574 0.1654 0.099 Uiso 1 1 calc R . . H94B H -0.0556 0.1974 0.1671 0.099 Uiso 1 1 calc R . . H94C H -0.0728 0.1758 0.2106 0.099 Uiso 1 1 calc R . . C95 C 0.5559(8) 0.0352(7) 0.1698(5) 0.028(5) Uiso 1 1 d . . . C96 C 0.5818(7) -0.0151(7) 0.1692(5) 0.027(5) Uiso 1 1 d . . . H96A H 0.5578 -0.0437 0.1536 0.033 Uiso 1 1 calc R . . C97 C 0.6426(8) -0.0237(8) 0.1914(6) 0.051(6) Uiso 1 1 d . . . H97A H 0.6606 -0.0590 0.1921 0.062 Uiso 1 1 calc R . . C98 C 0.6788(9) 0.0182(8) 0.2130(6) 0.058(6) Uiso 1 1 d . . . H98A H 0.7214 0.0112 0.2281 0.070 Uiso 1 1 calc R . . C99 C 0.6551(9) 0.0685(8) 0.2131(6) 0.054(6) Uiso 1 1 d . . . H99A H 0.6796 0.0973 0.2281 0.065 Uiso 1 1 calc R . . C100 C 0.5923(8) 0.0763(7) 0.1898(6) 0.032(5) Uiso 1 1 d . . . C101 C 0.4967(7) 0.1086(6) 0.1587(5) 0.016(4) Uiso 1 1 d . . . C102 C 0.4450(7) 0.1454(6) 0.1381(5) 0.012(4) Uiso 1 1 d . . . C103 C 0.4550(8) 0.1941(6) 0.1210(5) 0.030(5) Uiso 1 1 d . . . H10A H 0.4967 0.2095 0.1242 0.036 Uiso 1 1 calc R . . C104 C 0.4006(9) 0.2202(8) 0.0983(6) 0.043(6) Uiso 1 1 d . . . C105 C 0.3389(8) 0.1996(6) 0.0983(5) 0.025(5) Uiso 1 1 d . . . H10B H 0.3018 0.2203 0.0865 0.030 Uiso 1 1 calc R . . C106 C 0.3330(8) 0.1509(7) 0.1150(6) 0.030(5) Uiso 1 1 d . . . C107 C 0.2723(9) 0.1208(7) 0.1154(6) 0.035(5) Uiso 1 1 d . . . C108 C 0.1713(9) 0.1025(8) 0.1050(6) 0.043(6) Uiso 1 1 d . . . C109 C 0.1048(9) 0.1001(8) 0.0938(6) 0.057(7) Uiso 1 1 d . . . H10C H 0.0805 0.1265 0.0756 0.068 Uiso 1 1 calc R . . C110 C 0.0753(10) 0.0569(8) 0.1108(7) 0.070(7) Uiso 1 1 d . . . H11B H 0.0297 0.0557 0.1047 0.085 Uiso 1 1 calc R . . C111 C 0.1077(8) 0.0166(7) 0.1354(5) 0.032(5) Uiso 1 1 d . . . C112 C 0.1761(7) 0.0181(7) 0.1451(5) 0.020(4) Uiso 1 1 d . . . H11C H 0.2003 -0.0107 0.1604 0.024 Uiso 1 1 calc R . . C113 C 0.2063(8) 0.0625(7) 0.1316(5) 0.026(5) Uiso 1 1 d . . . C114 C 0.0694(7) -0.0274(6) 0.1488(5) 0.035(5) Uiso 1 1 d . . . H11D H 0.0282 -0.0121 0.1528 0.042 Uiso 1 1 calc R . . H11E H 0.0595 -0.0544 0.1253 0.042 Uiso 1 1 calc R . . C115 C 0.1003(7) -0.0553(6) 0.1882(5) 0.024(5) Uiso 1 1 d . . . C116 C 0.1149(7) -0.1120(6) 0.1878(6) 0.026(5) Uiso 1 1 d . . . H11F H 0.1044 -0.1298 0.1608 0.032 Uiso 1 1 calc R . . C117 C 0.1419(7) -0.1427(7) 0.2219(5) 0.027(5) Uiso 1 1 d . . . H11G H 0.1510 -0.1801 0.2197 0.033 Uiso 1 1 calc R . . C118 C 0.1558(7) -0.1137(6) 0.2616(5) 0.017(4) Uiso 1 1 d . . . C119 C 0.1410(6) -0.0597(6) 0.2652(5) 0.009(4) Uiso 1 1 d . . . C120 C 0.1136(7) -0.0292(7) 0.2296(5) 0.025(5) Uiso 1 1 d . . . H12A H 0.1037 0.0080 0.2324 0.030 Uiso 1 1 calc R . . C121 C 0.1857(7) -0.0908(6) 0.3282(5) 0.016(4) Uiso 1 1 d . . . C122 C 0.2134(7) -0.0834(6) 0.3742(5) 0.016(4) Uiso 1 1 d . . . C123 C 0.2508(8) -0.1246(7) 0.3974(6) 0.045(6) Uiso 1 1 d . . . H12B H 0.2570 -0.1583 0.3845 0.054 Uiso 1 1 calc R . . C124 C 0.2778(9) -0.1140(8) 0.4391(7) 0.056(7) Uiso 1 1 d . . . H12C H 0.3098 -0.1378 0.4541 0.067 Uiso 1 1 calc R . . C125 C 0.2598(8) -0.0692(7) 0.4606(6) 0.046(6) Uiso 1 1 d . . . H12D H 0.2735 -0.0647 0.4907 0.055 Uiso 1 1 calc R . . C126 C 0.2213(7) -0.0323(7) 0.4355(5) 0.022(5) Uiso 1 1 d . . . C127 C 0.1919(10) 0.0220(9) 0.4458(7) 0.059(7) Uiso 1 1 d . . . C128 C 0.1884(9) -0.0123(8) 0.5215(6) 0.061(6) Uiso 1 1 d . . . H12E H 0.2291 -0.0072 0.5428 0.073 Uiso 1 1 calc R . . H12F H 0.1893 -0.0492 0.5095 0.073 Uiso 1 1 calc R . . C129 C 0.1340(11) -0.0093(9) 0.5444(7) 0.113(10) Uiso 1 1 d . . . H12G H 0.1226 -0.0459 0.5520 0.170 Uiso 1 1 calc R . . H12H H 0.0968 0.0076 0.5256 0.170 Uiso 1 1 calc R . . H12I H 0.1470 0.0124 0.5705 0.170 Uiso 1 1 calc R . . C130 C 0.1814(12) 0.0828(10) 0.4988(8) 0.119(11) Uiso 1 1 d . . . H13A H 0.2084 0.1063 0.4846 0.143 Uiso 1 1 calc R . . H13B H 0.1970 0.0861 0.5302 0.143 Uiso 1 1 calc R . . C131 C 0.1106(11) 0.1019(9) 0.4864(8) 0.110(10) Uiso 1 1 d . . . H13C H 0.1088 0.1381 0.4736 0.165 Uiso 1 1 calc R . . H13D H 0.0923 0.1031 0.5121 0.165 Uiso 1 1 calc R . . H13E H 0.0859 0.0765 0.4656 0.165 Uiso 1 1 calc R . . C132 C 0.5757(8) 0.1792(6) 0.2001(5) 0.030(5) Uiso 1 1 d . . . H13F H 0.6216 0.1852 0.2000 0.036 Uiso 1 1 calc R . . H13G H 0.5505 0.2080 0.1826 0.036 Uiso 1 1 calc R . . C133 C 0.5661(9) 0.1824(8) 0.2439(6) 0.077(8) Uiso 1 1 d . . . H13H H 0.5746 0.2195 0.2547 0.116 Uiso 1 1 calc R . . H13I H 0.5956 0.1574 0.2622 0.116 Uiso 1 1 calc R . . H13J H 0.5218 0.1726 0.2444 0.116 Uiso 1 1 calc R . . C134 C 0.4710(10) 0.2926(9) 0.0703(7) 0.083(8) Uiso 1 1 d . . . H13K H 0.5007 0.2627 0.0672 0.100 Uiso 1 1 calc R . . H13L H 0.4632 0.3151 0.0441 0.100 Uiso 1 1 calc R . . C135 C 0.4947(9) 0.3237(8) 0.1070(7) 0.074(8) Uiso 1 1 d . . . H13M H 0.5333 0.3432 0.1034 0.110 Uiso 1 1 calc R . . H13N H 0.5055 0.2998 0.1321 0.110 Uiso 1 1 calc R . . H13O H 0.4620 0.3497 0.1113 0.110 Uiso 1 1 calc R . . C136 C 0.3506(10) 0.3036(8) 0.0610(7) 0.069(7) Uiso 1 1 d . . . H13P H 0.3657 0.3414 0.0596 0.082 Uiso 1 1 calc R . . H13Q H 0.3177 0.3033 0.0787 0.082 Uiso 1 1 calc R . . C137 C 0.3212(9) 0.2839(7) 0.0164(6) 0.061(7) Uiso 1 1 d . . . H13R H 0.3161 0.3145 -0.0036 0.092 Uiso 1 1 calc R . . H13S H 0.2792 0.2678 0.0162 0.092 Uiso 1 1 calc R . . H13T H 0.3493 0.2567 0.0076 0.092 Uiso 1 1 calc R . . C138 C 0.1869(14) 0.2046(11) 0.0845(10) 0.155(13) Uiso 1 1 d . . . H13U H 0.1457 0.2124 0.0929 0.186 Uiso 1 1 calc R . . H13V H 0.2190 0.2323 0.0972 0.186 Uiso 1 1 calc R . . C139 C 0.1798(11) 0.2023(9) 0.0424(8) 0.105(10) Uiso 1 1 d . . . H13W H 0.1636 0.2371 0.0298 0.157 Uiso 1 1 calc R . . H13X H 0.1493 0.1735 0.0310 0.157 Uiso 1 1 calc R . . H13Y H 0.2214 0.1945 0.0352 0.157 Uiso 1 1 calc R . . C140 C 0.2078(8) -0.1882(6) 0.3104(6) 0.036(5) Uiso 1 1 d . . . H14A H 0.2514 -0.1880 0.3289 0.043 Uiso 1 1 calc R . . H14B H 0.2105 -0.2056 0.2829 0.043 Uiso 1 1 calc R . . C141 C 0.1643(9) -0.2205(7) 0.3316(6) 0.068(7) Uiso 1 1 d . . . H14C H 0.1799 -0.2578 0.3355 0.102 Uiso 1 1 calc R . . H14D H 0.1209 -0.2202 0.3136 0.102 Uiso 1 1 calc R . . H14E H 0.1634 -0.2045 0.3595 0.102 Uiso 1 1 calc R . . Cl1 Cl 0.3685(2) 0.17382(19) -0.13421(16) 0.0353(13) Uani 1 1 d . . . O4 O 0.3815(5) 0.2224(4) -0.1123(4) 0.035(3) Uiso 1 1 d . . . O5 O 0.3175(7) 0.1478(6) -0.1213(5) 0.079(5) Uiso 1 1 d . . . O6 O 0.4237(6) 0.1404(5) -0.1282(4) 0.066(5) Uiso 1 1 d . . . O7 O 0.3479(6) 0.1858(5) -0.1798(4) 0.050(4) Uiso 1 1 d . . . Cl2 Cl 0.3518(3) -0.2567(3) 0.4037(2) 0.073(2) Uani 1 1 d . . . O8 O 0.3874(7) -0.3053(6) 0.4041(5) 0.073(5) Uiso 1 1 d . . . O9 O 0.2930(8) -0.2664(7) 0.4123(6) 0.114(6) Uiso 1 1 d . . . O10 O 0.3492(6) -0.2275(5) 0.3646(5) 0.070(5) Uiso 1 1 d . . . O11 O 0.3812(9) -0.2195(8) 0.4405(7) 0.144(8) Uiso 1 1 d . . . Cl3 Cl 0.7858(3) 0.1765(3) 0.2643(3) 0.083(3) Uani 1 1 d . . . O12 O 0.7308(11) 0.1901(9) 0.2453(7) 0.174(10) Uiso 1 1 d . . . O13 O 0.8283(7) 0.2202(6) 0.2770(5) 0.092(5) Uiso 1 1 d . . . O14 O 0.8074(10) 0.1399(9) 0.2386(7) 0.160(9) Uiso 1 1 d . . . O15 O 0.7945(11) 0.1369(10) 0.2985(8) 0.196(11) Uiso 1 1 d . . . Cl4 Cl 0.1854(3) 0.3488(4) 0.1142(2) 0.090(3) Uani 1 1 d . . . O16 O 0.1317(12) 0.3215(9) 0.0997(8) 0.186(10) Uiso 1 1 d . . . O17 O 0.1693(9) 0.4012(8) 0.1241(6) 0.118(7) Uiso 1 1 d . . . O18 O 0.2247(8) 0.3254(6) 0.1482(6) 0.103(6) Uiso 1 1 d . . . O19 O 0.2172(13) 0.3451(11) 0.0794(9) 0.251(14) Uiso 1 1 d . . . Cl5 Cl 0.6108(4) -0.0256(4) 0.4495(3) 0.121(3) Uani 1 1 d . . . O20 O 0.6459(13) -0.0204(11) 0.4908(9) 0.220(11) Uiso 1 1 d . . . O21 O 0.5683(18) -0.0685(15) 0.4571(11) 0.312(19) Uiso 1 1 d . . . O22 O 0.5802(19) -0.0017(16) 0.4206(13) 0.35(2) Uiso 1 1 d . . . O23 O 0.662(3) -0.051(3) 0.4365(19) 0.58(4) Uiso 1 1 d . . . Cl6 Cl -0.0489(3) -0.1621(3) 0.0673(2) 0.077(2) Uani 1 1 d . . . O24 O -0.0567(8) -0.1429(7) 0.0249(6) 0.113(7) Uiso 1 1 d . . . O25 O 0.0082(10) -0.1453(8) 0.0904(7) 0.153(8) Uiso 1 1 d . . . O26 O -0.0433(8) -0.2203(7) 0.0658(5) 0.103(6) Uiso 1 1 d . . . O27 O -0.1036(12) -0.1500(9) 0.0864(7) 0.191(10) Uiso 1 1 d . . . O28 O -0.0942(7) -0.1094(5) 0.2398(4) 0.061(4) Uiso 1 1 d . . . C142 C -0.0512(9) -0.0936(8) 0.2137(6) 0.073(8) Uiso 1 1 d . . . H14F H -0.0100 -0.0831 0.2319 0.110 Uiso 1 1 calc R . . H14G H -0.0692 -0.0628 0.1958 0.110 Uiso 1 1 calc R . . H14H H -0.0446 -0.1241 0.1954 0.110 Uiso 1 1 calc R . . C143 C -0.1624(10) -0.1226(9) 0.2145(7) 0.062(7) Uiso 1 1 d . . . C144 C -0.1592(9) -0.1735(7) 0.1907(6) 0.068(7) Uiso 1 1 d . . . H14I H -0.1498 -0.2037 0.2109 0.101 Uiso 1 1 calc R . . H14J H -0.1253 -0.1706 0.1743 0.101 Uiso 1 1 calc R . . H14K H -0.2005 -0.1798 0.1710 0.101 Uiso 1 1 calc R . . C145 C -0.1948(10) -0.1277(8) 0.2508(7) 0.080(8) Uiso 1 1 d . . . H14L H -0.1847 -0.0960 0.2695 0.120 Uiso 1 1 calc R . . H14M H -0.1799 -0.1606 0.2670 0.120 Uiso 1 1 calc R . . H14N H -0.2413 -0.1298 0.2399 0.120 Uiso 1 1 calc R . . C146 C -0.1849(10) -0.0732(8) 0.1877(7) 0.087(8) Uiso 1 1 d . . . H14O H -0.1806 -0.0411 0.2061 0.130 Uiso 1 1 calc R . . H14P H -0.2300 -0.0778 0.1734 0.130 Uiso 1 1 calc R . . H14Q H -0.1588 -0.0686 0.1661 0.130 Uiso 1 1 calc R . . N31 N 0.3708(8) -0.0186(7) -0.0480(5) 0.066(6) Uiso 1 1 d . . . C147 C 0.4655(8) 0.0362(7) -0.0560(6) 0.054(6) Uiso 1 1 d . . . H14R H 0.4898 0.0166 -0.0741 0.081 Uiso 1 1 calc R . . H14S H 0.4926 0.0415 -0.0275 0.081 Uiso 1 1 calc R . . H14T H 0.4523 0.0715 -0.0689 0.081 Uiso 1 1 calc R . . C148 C 0.4110(9) 0.0060(8) -0.0526(6) 0.047(6) Uiso 1 1 d . . . N32 N -0.1644(12) 0.0501(10) 0.1433(8) 0.152(11) Uiso 1 1 d . . . C149 C -0.2709(12) 0.1012(10) 0.1263(9) 0.135(12) Uiso 1 1 d . . . H14U H -0.2834 0.1030 0.0949 0.203 Uiso 1 1 calc R . . H14V H -0.2666 0.1380 0.1381 0.203 Uiso 1 1 calc R . . H14Z H -0.3039 0.0816 0.1374 0.203 Uiso 1 1 calc R . . C150 C -0.2085(16) 0.0723(12) 0.1389(10) 0.121(12) Uiso 1 1 d . . . N33 N 0.6158(18) 0.1441(14) 0.4400(12) 0.273(18) Uiso 1 1 d . . . C151 C 0.5612(12) 0.0999(10) 0.5087(8) 0.132(11) Uiso 1 1 d . . . H15B H 0.5724 0.1156 0.5375 0.198 Uiso 1 1 calc R . . H15C H 0.5794 0.0634 0.5092 0.198 Uiso 1 1 calc R . . H15D H 0.5144 0.0980 0.4995 0.198 Uiso 1 1 calc R . . C152 C 0.5922(12) 0.1403(10) 0.4733(9) 0.084(9) Uiso 1 1 d . . . N34 N 0.6767(13) 0.1867(11) 0.3569(10) 0.179(13) Uiso 1 1 d . . . C153 C 0.7401(12) 0.1015(10) 0.3803(8) 0.136(11) Uiso 1 1 d . . . H15F H 0.7804 0.0986 0.4016 0.205 Uiso 1 1 calc R . . H15G H 0.7485 0.0957 0.3516 0.205 Uiso 1 1 calc R . . H15H H 0.7098 0.0740 0.3861 0.205 Uiso 1 1 calc R . . C154 C 0.7092(17) 0.1622(15) 0.3829(11) 0.164(15) Uiso 1 1 d . . . N35 N 0.1494(15) -0.1566(13) 0.5134(10) 0.201(16) Uiso 1 1 d . . . C155 C 0.2337(17) -0.2194(13) 0.5073(11) 0.212(18) Uiso 1 1 d . . . H15J H 0.2575 -0.2043 0.4869 0.317 Uiso 1 1 calc R . . H15K H 0.2192 -0.2561 0.4983 0.317 Uiso 1 1 calc R . . H15L H 0.2616 -0.2208 0.5359 0.317 Uiso 1 1 calc R . . C156 C 0.1808(19) -0.1869(16) 0.5083(12) 0.160(16) Uiso 1 1 d . . . N36 N -0.0092(7) 0.2130(6) 0.0880(6) 0.056(5) Uiso 1 1 d . . . C157 C 0.0164(9) 0.2734(8) 0.0268(6) 0.077(8) Uiso 1 1 d . . . H15E H 0.0183 0.2492 0.0028 0.116 Uiso 1 1 calc R . . H15I H 0.0578 0.2919 0.0360 0.116 Uiso 1 1 calc R . . H15M H -0.0175 0.3004 0.0178 0.116 Uiso 1 1 calc R . . C158 C 0.0023(10) 0.2414(8) 0.0630(7) 0.054(7) Uiso 1 1 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 Sm1 0.0124(4) 0.0195(5) 0.0150(6) -0.0005(5) -0.0015(4) 0.0010(5) Sm2 0.0174(5) 0.0272(6) 0.0257(7) -0.0036(6) 0.0027(5) -0.0041(5) Cl1 0.031(3) 0.037(3) 0.037(4) 0.006(3) 0.005(3) -0.001(3) Cl2 0.037(3) 0.082(5) 0.105(6) 0.052(5) 0.029(4) 0.014(4) Cl3 0.032(3) 0.048(4) 0.153(8) -0.014(5) -0.017(4) -0.017(3) Cl4 0.029(3) 0.182(9) 0.058(5) 0.008(6) 0.005(4) 0.006(5) Cl5 0.111(6) 0.151(8) 0.072(6) -0.013(6) -0.045(5) 0.006(7) Cl6 0.074(5) 0.085(5) 0.064(5) 0.028(4) -0.001(4) -0.018(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sm1 N3 2.531(12) . ? Sm1 N13 2.541(12) . ? Sm1 N4 2.567(12) . ? Sm1 N23 2.572(11) . ? Sm1 N14 2.573(12) . ? Sm1 N21 2.584(11) . ? Sm1 N1 2.622(13) . ? Sm1 N11 2.628(12) . ? Sm1 N24 2.656(13) . ? Sm2 O3 2.366(11) . ? Sm2 O2 2.387(12) . ? Sm2 O1 2.421(11) . ? Sm2 N8 2.529(12) . ? Sm2 N16 2.586(13) . ? Sm2 N26 2.589(12) . ? Sm2 N18 2.608(12) . ? Sm2 N28 2.624(12) . ? Sm2 N6 2.679(11) . ? O1 C33 1.258(18) . ? O2 C80 1.289(17) . ? O3 C127 1.16(2) . ? N1 C7 1.324(17) . ? N1 C1 1.418(17) . ? N2 C7 1.371(18) . ? N2 C6 1.376(19) . ? N2 C38 1.493(19) . ? N3 C8 1.307(19) . ? N3 C12 1.313(16) . ? N4 C19 1.374(17) . ? N4 C13 1.392(17) . ? N5 C13 1.335(17) . ? N5 C14 1.381(18) . ? N5 C44 1.438(17) . ? N6 C27 1.337(17) . ? N6 C25 1.381(15) . ? N7 C24 1.323(18) . ? N7 C27 1.326(18) . ? N7 C46 1.531(18) . ? N8 C28 1.322(18) . ? N8 C32 1.361(17) . ? N9 C33 1.362(18) . ? N9 C36 1.46(2) . ? N9 C34 1.463(18) . ? N10 C10 1.44(2) . ? N10 C42 1.52(2) . ? N10 C40 1.63(3) . ? N11 C54 1.358(17) . ? N11 C48 1.422(17) . ? N12 C54 1.386(17) . ? N12 C53 1.412(18) . ? N12 C85 1.443(18) . ? N13 C55 1.383(17) . ? N13 C59 1.436(18) . ? N14 C66 1.342(17) . ? N14 C60 1.395(16) . ? N15 C60 1.304(17) . ? N15 C61 1.439(17) . ? N15 C91 1.483(17) . ? N16 C74 1.350(18) . ? N16 C72 1.362(18) . ? N17 C74 1.302(19) . ? N17 C71 1.369(19) . ? N17 C93 1.510(19) . ? N18 C79 1.313(18) . ? N18 C75 1.455(18) . ? N19 C80 1.285(18) . ? N19 C83 1.445(18) . ? N19 C81 1.461(17) . ? N20 C57 1.349(18) . ? N20 C89 1.471(19) . ? N20 C87 1.473(17) . ? N21 C101 1.327(17) . ? N21 C95 1.423(17) . ? N22 C101 1.380(17) . ? N22 C100 1.446(18) . ? N22 C132 1.472(17) . ? N23 C102 1.375(17) . ? N23 C106 1.412(18) . ? N24 C107 1.351(19) . ? N24 C113 1.374(18) . ? N25 C108 1.37(2) . ? N25 C107 1.384(19) . ? N25 C138 1.65(3) . ? N26 C121 1.354(16) . ? N26 C119 1.395(16) . ? N27 C121 1.319(17) . ? N27 C118 1.398(18) . ? N27 C140 1.461(17) . ? N28 C122 1.279(17) . ? N28 C126 1.398(17) . ? N29 C127 1.32(2) . ? N29 C130 1.43(2) . ? N29 C128 1.50(2) . ? N30 C104 1.35(2) . ? N30 C136 1.44(2) . ? N30 C134 1.64(2) . ? C1 C2 1.418(19) . ? C1 C6 1.44(2) . ? C2 C3 1.353(19) . ? C2 H2A 0.9500 . ? C3 C4 1.38(2) . ? C3 H3A 0.9500 . ? C4 C5 1.34(2) . ? C4 H4A 0.9500 . ? C5 C6 1.42(2) . ? C5 H5A 0.9500 . ? C7 C8 1.41(2) . ? C8 C9 1.45(2) . ? C9 C10 1.37(2) . ? C9 H9A 0.9500 . ? C10 C11 1.38(2) . ? C11 C12 1.37(2) . ? C11 H11A 0.9500 . ? C12 C13 1.47(2) . ? C14 C15 1.357(19) . ? C14 C19 1.383(19) . ? C15 C16 1.404(19) . ? C15 H15A 0.9500 . ? C16 C17 1.37(2) . ? C16 H16A 0.9500 . ? C17 C18 1.375(19) . ? C17 C20 1.50(2) . ? C18 C19 1.383(19) . ? C18 H18A 0.9500 . ? C20 C21 1.448(17) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C26 1.392(17) . ? C21 C22 1.410(18) . ? C22 C23 1.38(2) . ? C22 H22A 0.9500 . ? C23 C24 1.41(2) . ? C23 H23A 0.9500 . ? C24 C25 1.364(18) . ? C25 C26 1.414(18) . ? C26 H26A 0.9500 . ? C27 C28 1.45(2) . ? C28 C29 1.46(2) . ? C29 C30 1.382(19) . ? C29 H29A 0.9500 . ? C30 C31 1.37(2) . ? C30 H30A 0.9500 . ? C31 C32 1.374(19) . ? C31 H31A 0.9500 . ? C32 C33 1.51(2) . ? C34 C35 1.49(2) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.56(2) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.49(2) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.39(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.49(3) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.526(18) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.53(2) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C53 1.370(19) . ? C48 C49 1.386(19) . ? C49 C50 1.391(19) . ? C49 H49A 0.9500 . ? C50 C51 1.40(2) . ? C50 H50A 0.9500 . ? C51 C52 1.334(19) . ? C51 H51A 0.9500 . ? C52 C53 1.39(2) . ? C52 H52A 0.9500 . ? C54 C55 1.472(19) . ? C55 C56 1.326(18) . ? C56 C57 1.44(2) . ? C56 H56A 0.9500 . ? C57 C58 1.41(2) . ? C58 C59 1.347(19) . ? C58 H58A 0.9500 . ? C59 C60 1.472(19) . ? C61 C66 1.361(19) . ? C61 C62 1.384(19) . ? C62 C63 1.391(18) . ? C62 H62A 0.9500 . ? C63 C64 1.427(19) . ? C63 H63A 0.9500 . ? C64 C65 1.383(19) . ? C64 C67 1.463(18) . ? C65 C66 1.423(19) . ? C65 H65A 0.9500 . ? C67 C68 1.529(19) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C73 1.367(19) . ? C68 C69 1.40(2) . ? C69 C70 1.42(2) . ? C69 H69A 0.9500 . ? C70 C71 1.40(2) . ? C70 H70A 0.9500 . ? C71 C72 1.42(2) . ? C72 C73 1.45(2) . ? C73 H73A 0.9500 . ? C74 C75 1.45(2) . ? C75 C76 1.42(2) . ? C76 C77 1.35(2) . ? C76 H76A 0.9500 . ? C77 C78 1.38(2) . ? C77 H77A 0.9500 . ? C78 C79 1.39(2) . ? C78 H78A 0.9500 . ? C79 C80 1.55(2) . ? C81 C82 1.48(2) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 C84 1.54(2) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 C86 1.484(19) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C88 1.50(2) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 C90 1.55(2) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 C92 1.56(2) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 C94 1.54(2) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 C100 1.35(2) . ? C95 C96 1.359(19) . ? C96 C97 1.355(19) . ? C96 H96A 0.9500 . ? C97 C98 1.39(2) . ? C97 H97A 0.9500 . ? C98 C99 1.34(2) . ? C98 H98A 0.9500 . ? C99 C100 1.40(2) . ? C99 H99A 0.9500 . ? C101 C102 1.471(19) . ? C102 C103 1.357(19) . ? C103 C104 1.39(2) . ? C103 H10A 0.9500 . ? C104 C105 1.41(2) . ? C105 C106 1.330(19) . ? C105 H10B 0.9500 . ? C106 C107 1.49(2) . ? C108 C109 1.39(2) . ? C108 C113 1.41(2) . ? C109 C110 1.40(2) . ? C109 H10C 0.9500 . ? C110 C111 1.36(2) . ? C110 H11B 0.9500 . ? C111 C112 1.424(19) . ? C111 C114 1.475(19) . ? C112 C113 1.385(19) . ? C112 H11C 0.9500 . ? C114 C115 1.463(19) . ? C114 H11D 0.9900 . ? C114 H11E 0.9900 . ? C115 C116 1.433(19) . ? C115 C120 1.446(19) . ? C116 C117 1.352(19) . ? C116 H11F 0.9500 . ? C117 C118 1.43(2) . ? C117 H11G 0.9500 . ? C118 C119 1.378(18) . ? C119 C120 1.384(18) . ? C120 H12A 0.9500 . ? C121 C122 1.48(2) . ? C122 C123 1.40(2) . ? C123 C124 1.36(2) . ? C123 H12B 0.9500 . ? C124 C125 1.40(2) . ? C124 H12C 0.9500 . ? C125 C126 1.37(2) . ? C125 H12D 0.9500 . ? C126 C127 1.54(2) . ? C128 C129 1.50(2) . ? C128 H12E 0.9900 . ? C128 H12F 0.9900 . ? C129 H12G 0.9800 . ? C129 H12H 0.9800 . ? C129 H12I 0.9800 . ? C130 C131 1.55(3) . ? C130 H13A 0.9900 . ? C130 H13B 0.9900 . ? C131 H13C 0.9800 . ? C131 H13D 0.9800 . ? C131 H13E 0.9800 . ? C132 C133 1.46(2) . ? C132 H13F 0.9900 . ? C132 H13G 0.9900 . ? C133 H13H 0.9800 . ? C133 H13I 0.9800 . ? C133 H13J 0.9800 . ? C134 C135 1.40(2) . ? C134 H13K 0.9900 . ? C134 H13L 0.9900 . ? C135 H13M 0.9800 . ? C135 H13N 0.9800 . ? C135 H13O 0.9800 . ? C136 C137 1.51(2) . ? C136 H13P 0.9900 . ? C136 H13Q 0.9900 . ? C137 H13R 0.9800 . ? C137 H13S 0.9800 . ? C137 H13T 0.9800 . ? C138 C139 1.32(3) . ? C138 H13U 0.9900 . ? C138 H13V 0.9900 . ? C139 H13W 0.9800 . ? C139 H13X 0.9800 . ? C139 H13Y 0.9800 . ? C140 C141 1.49(2) . ? C140 H14A 0.9900 . ? C140 H14B 0.9900 . ? C141 H14C 0.9800 . ? C141 H14D 0.9800 . ? C141 H14E 0.9800 . ? Cl1 O4 1.384(11) . ? Cl1 O5 1.398(14) . ? Cl1 O6 1.414(13) . ? Cl1 O7 1.458(12) . ? Cl2 O9 1.361(17) . ? Cl2 O8 1.417(14) . ? Cl2 O10 1.432(14) . ? Cl2 O11 1.518(19) . ? Cl3 O12 1.25(2) . ? Cl3 O14 1.36(2) . ? Cl3 O13 1.412(15) . ? Cl3 O15 1.45(2) . ? Cl4 O16 1.32(2) . ? Cl4 O18 1.354(16) . ? Cl4 O17 1.393(17) . ? Cl4 O19 1.42(3) . ? Cl5 O22 1.17(4) . ? Cl5 O20 1.38(3) . ? Cl5 O23 1.39(7) . ? Cl5 O21 1.45(4) . ? Cl6 O25 1.35(2) . ? Cl6 O24 1.410(17) . ? Cl6 O26 1.441(16) . ? Cl6 O27 1.46(2) . ? O28 C142 1.42(2) . ? O28 C143 1.54(2) . ? C142 H14F 0.9800 . ? C142 H14G 0.9800 . ? C142 H14H 0.9800 . ? C143 C145 1.47(3) . ? C143 C144 1.48(2) . ? C143 C146 1.51(2) . ? C144 H14I 0.9800 . ? C144 H14J 0.9800 . ? C144 H14K 0.9800 . ? C145 H14L 0.9800 . ? C145 H14M 0.9800 . ? C145 H14N 0.9800 . ? C146 H14O 0.9800 . ? C146 H14P 0.9800 . ? C146 H14Q 0.9800 . ? N31 C148 1.09(2) . ? C147 C148 1.40(2) . ? C147 H14R 0.9800 . ? C147 H14S 0.9800 . ? C147 H14T 0.9800 . ? N32 C150 1.07(3) . ? C149 C150 1.49(3) . ? C149 H14U 0.9800 . ? C149 H14V 0.9800 . ? C149 H14Z 0.9800 . ? N33 C152 1.27(4) . ? C151 C152 1.74(3) . ? C151 H15B 0.9800 . ? C151 H15C 0.9800 . ? C151 H15D 0.9800 . ? N34 C154 1.14(4) . ? C153 C154 1.65(4) . ? C153 H15F 0.9800 . ? C153 H15G 0.9800 . ? C153 H15H 0.9800 . ? N35 C156 1.04(5) . ? C155 C156 1.39(4) . ? C155 H15J 0.9800 . ? C155 H15K 0.9800 . ? C155 H15L 0.9800 . ? N36 C158 1.13(2) . ? C157 C158 1.48(2) . ? C157 H15E 0.9800 . ? C157 H15I 0.9800 . ? C157 H15M 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Sm1 N13 125.2(4) . . ? N3 Sm1 N4 64.1(4) . . ? N13 Sm1 N4 73.0(4) . . ? N3 Sm1 N23 111.0(4) . . ? N13 Sm1 N23 123.7(4) . . ? N4 Sm1 N23 139.6(4) . . ? N3 Sm1 N14 141.6(4) . . ? N13 Sm1 N14 62.9(4) . . ? N4 Sm1 N14 87.9(4) . . ? N23 Sm1 N14 72.9(4) . . ? N3 Sm1 N21 139.8(4) . . ? N13 Sm1 N21 73.0(4) . . ? N4 Sm1 N21 146.0(4) . . ? N23 Sm1 N21 64.7(4) . . ? N14 Sm1 N21 77.7(4) . . ? N3 Sm1 N1 60.9(4) . . ? N13 Sm1 N1 137.2(4) . . ? N4 Sm1 N1 124.5(4) . . ? N23 Sm1 N1 71.0(4) . . ? N14 Sm1 N1 143.3(4) . . ? N21 Sm1 N1 81.5(4) . . ? N3 Sm1 N11 74.1(4) . . ? N13 Sm1 N11 63.6(4) . . ? N4 Sm1 N11 76.3(4) . . ? N23 Sm1 N11 143.4(4) . . ? N14 Sm1 N11 126.6(4) . . ? N21 Sm1 N11 87.8(4) . . ? N1 Sm1 N11 81.9(4) . . ? N3 Sm1 N24 67.6(4) . . ? N13 Sm1 N24 136.0(4) . . ? N4 Sm1 N24 79.7(4) . . ? N23 Sm1 N24 63.1(4) . . ? N14 Sm1 N24 82.5(4) . . ? N21 Sm1 N24 127.5(4) . . ? N1 Sm1 N24 86.8(4) . . ? N11 Sm1 N24 140.8(4) . . ? O3 Sm2 O2 80.5(4) . . ? O3 Sm2 O1 80.6(4) . . ? O2 Sm2 O1 76.3(4) . . ? O3 Sm2 N8 66.5(4) . . ? O2 Sm2 N8 130.7(4) . . ? O1 Sm2 N8 63.5(4) . . ? O3 Sm2 N16 139.9(4) . . ? O2 Sm2 N16 124.4(4) . . ? O1 Sm2 N16 76.7(4) . . ? N8 Sm2 N16 73.8(4) . . ? O3 Sm2 N26 122.5(4) . . ? O2 Sm2 N26 86.5(4) . . ? O1 Sm2 N26 148.8(4) . . ? N8 Sm2 N26 141.9(4) . . ? N16 Sm2 N26 92.5(4) . . ? O3 Sm2 N18 137.9(4) . . ? O2 Sm2 N18 63.2(4) . . ? O1 Sm2 N18 71.1(4) . . ? N8 Sm2 N18 122.2(4) . . ? N16 Sm2 N18 62.3(4) . . ? N26 Sm2 N18 77.9(4) . . ? O3 Sm2 N28 63.1(4) . . ? O2 Sm2 N28 66.5(4) . . ? O1 Sm2 N28 130.9(4) . . ? N8 Sm2 N28 121.3(4) . . ? N16 Sm2 N28 151.5(4) . . ? N26 Sm2 N28 60.4(4) . . ? N18 Sm2 N28 115.0(4) . . ? O3 Sm2 N6 78.1(4) . . ? O2 Sm2 N6 144.4(4) . . ? O1 Sm2 N6 126.9(4) . . ? N8 Sm2 N6 63.5(4) . . ? N16 Sm2 N6 89.7(4) . . ? N26 Sm2 N6 81.5(3) . . ? N18 Sm2 N6 143.9(4) . . ? N28 Sm2 N6 78.5(3) . . ? C33 O1 Sm2 121.0(11) . . ? C80 O2 Sm2 121.6(11) . . ? C127 O3 Sm2 120.7(13) . . ? C7 N1 C1 101.5(13) . . ? C7 N1 Sm1 116.3(11) . . ? C1 N1 Sm1 131.9(10) . . ? C7 N2 C6 105.0(15) . . ? C7 N2 C38 132.1(15) . . ? C6 N2 C38 122.9(15) . . ? C8 N3 C12 120.2(15) . . ? C8 N3 Sm1 117.8(12) . . ? C12 N3 Sm1 121.7(11) . . ? C19 N4 C13 101.4(12) . . ? C19 N4 Sm1 133.7(10) . . ? C13 N4 Sm1 112.7(10) . . ? C13 N5 C14 107.3(15) . . ? C13 N5 C44 127.6(15) . . ? C14 N5 C44 123.8(14) . . ? C27 N6 C25 105.7(13) . . ? C27 N6 Sm2 106.4(10) . . ? C25 N6 Sm2 125.5(8) . . ? C24 N7 C27 109.1(15) . . ? C24 N7 C46 125.5(14) . . ? C27 N7 C46 124.8(14) . . ? C28 N8 C32 119.2(14) . . ? C28 N8 Sm2 119.3(11) . . ? C32 N8 Sm2 119.8(10) . . ? C33 N9 C36 115.4(14) . . ? C33 N9 C34 127.6(15) . . ? C36 N9 C34 116.8(14) . . ? C10 N10 C42 119(2) . . ? C10 N10 C40 120(2) . . ? C42 N10 C40 122(2) . . ? C54 N11 C48 106.4(12) . . ? C54 N11 Sm1 112.5(10) . . ? C48 N11 Sm1 131.0(10) . . ? C54 N12 C53 104.0(14) . . ? C54 N12 C85 127.9(15) . . ? C53 N12 C85 127.1(14) . . ? C55 N13 C59 112.1(13) . . ? C55 N13 Sm1 123.3(10) . . ? C59 N13 Sm1 124.1(10) . . ? C66 N14 C60 101.1(13) . . ? C66 N14 Sm1 138.7(10) . . ? C60 N14 Sm1 119.8(10) . . ? C60 N15 C61 106.8(14) . . ? C60 N15 C91 133.1(14) . . ? C61 N15 C91 119.8(14) . . ? C74 N16 C72 102.0(14) . . ? C74 N16 Sm2 121.8(12) . . ? C72 N16 Sm2 136.0(11) . . ? C74 N17 C71 108.9(15) . . ? C74 N17 C93 131.6(15) . . ? C71 N17 C93 119.1(15) . . ? C79 N18 C75 115.7(14) . . ? C79 N18 Sm2 117.3(11) . . ? C75 N18 Sm2 120.9(10) . . ? C80 N19 C83 119.1(15) . . ? C80 N19 C81 126.2(15) . . ? C83 N19 C81 114.7(14) . . ? C57 N20 C89 121.4(15) . . ? C57 N20 C87 122.2(15) . . ? C89 N20 C87 116.4(14) . . ? C101 N21 C95 105.9(13) . . ? C101 N21 Sm1 112.7(10) . . ? C95 N21 Sm1 134.2(10) . . ? C101 N22 C100 103.5(13) . . ? C101 N22 C132 130.0(13) . . ? C100 N22 C132 125.5(13) . . ? C102 N23 C106 115.0(12) . . ? C102 N23 Sm1 120.1(9) . . ? C106 N23 Sm1 119.6(10) . . ? C107 N24 C113 104.3(14) . . ? C107 N24 Sm1 112.0(11) . . ? C113 N24 Sm1 137.1(11) . . ? C108 N25 C107 102.9(15) . . ? C108 N25 C138 121.7(18) . . ? C107 N25 C138 133.7(18) . . ? C121 N26 C119 104.7(13) . . ? C121 N26 Sm2 123.5(10) . . ? C119 N26 Sm2 131.0(9) . . ? C121 N27 C118 105.5(13) . . ? C121 N27 C140 131.5(15) . . ? C118 N27 C140 122.9(14) . . ? C122 N28 C126 118.8(14) . . ? C122 N28 Sm2 123.6(11) . . ? C126 N28 Sm2 116.8(11) . . ? C127 N29 C130 114(2) . . ? C127 N29 C128 132(2) . . ? C130 N29 C128 113.7(19) . . ? C104 N30 C136 126.8(19) . . ? C104 N30 C134 121.4(18) . . ? C136 N30 C134 110.7(17) . . ? C2 C1 N1 135.1(15) . . ? C2 C1 C6 114.8(16) . . ? N1 C1 C6 110.1(14) . . ? C3 C2 C1 120.1(17) . . ? C3 C2 H2A 119.9 . . ? C1 C2 H2A 119.9 . . ? C2 C3 C4 124.6(18) . . ? C2 C3 H3A 117.7 . . ? C4 C3 H3A 117.7 . . ? C5 C4 C3 118.4(19) . . ? C5 C4 H4A 120.8 . . ? C3 C4 H4A 120.8 . . ? C4 C5 C6 120.1(19) . . ? C4 C5 H5A 120.0 . . ? C6 C5 H5A 120.0 . . ? N2 C6 C5 132.2(17) . . ? N2 C6 C1 105.9(15) . . ? C5 C6 C1 121.9(16) . . ? N1 C7 N2 117.4(15) . . ? N1 C7 C8 112.3(16) . . ? N2 C7 C8 130.3(16) . . ? N3 C8 C7 121.6(17) . . ? N3 C8 C9 118.1(17) . . ? C7 C8 C9 119.5(17) . . ? C10 C9 C8 120.6(19) . . ? C10 C9 H9A 119.7 . . ? C8 C9 H9A 119.7 . . ? C9 C10 C11 118(2) . . ? C9 C10 N10 122(2) . . ? C11 C10 N10 120(2) . . ? C12 C11 C10 117(2) . . ? C12 C11 H11A 121.5 . . ? C10 C11 H11A 121.5 . . ? N3 C12 C11 125.5(17) . . ? N3 C12 C13 114.3(15) . . ? C11 C12 C13 120.2(16) . . ? N5 C13 N4 113.2(15) . . ? N5 C13 C12 131.0(16) . . ? N4 C13 C12 115.5(14) . . ? C15 C14 N5 131.1(16) . . ? C15 C14 C19 123.8(17) . . ? N5 C14 C19 105.1(15) . . ? C14 C15 C16 114.2(16) . . ? C14 C15 H15A 122.9 . . ? C16 C15 H15A 122.9 . . ? C17 C16 C15 125.0(18) . . ? C17 C16 H16A 117.5 . . ? C15 C16 H16A 117.5 . . ? C16 C17 C18 117.5(17) . . ? C16 C17 C20 121.2(16) . . ? C18 C17 C20 121.3(15) . . ? C17 C18 C19 120.2(16) . . ? C17 C18 H18A 119.9 . . ? C19 C18 H18A 119.9 . . ? N4 C19 C18 128.1(15) . . ? N4 C19 C14 112.7(15) . . ? C18 C19 C14 119.2(16) . . ? C21 C20 C17 121.8(14) . . ? C21 C20 H20A 106.9 . . ? C17 C20 H20A 106.9 . . ? C21 C20 H20B 106.9 . . ? C17 C20 H20B 106.9 . . ? H20A C20 H20B 106.7 . . ? C26 C21 C22 117.8(14) . . ? C26 C21 C20 123.0(14) . . ? C22 C21 C20 119.2(14) . . ? C23 C22 C21 122.5(16) . . ? C23 C22 H22A 118.7 . . ? C21 C22 H22A 118.7 . . ? C22 C23 C24 118.6(17) . . ? C22 C23 H23A 120.7 . . ? C24 C23 H23A 120.7 . . ? N7 C24 C25 107.4(15) . . ? N7 C24 C23 132.7(17) . . ? C25 C24 C23 119.5(17) . . ? C24 C25 N6 107.7(13) . . ? C24 C25 C26 121.4(14) . . ? N6 C25 C26 130.7(13) . . ? C21 C26 C25 119.7(14) . . ? C21 C26 H26A 120.2 . . ? C25 C26 H26A 120.2 . . ? N7 C27 N6 110.0(15) . . ? N7 C27 C28 130.1(17) . . ? N6 C27 C28 119.8(15) . . ? N8 C28 C27 115.5(16) . . ? N8 C28 C29 122.0(16) . . ? C27 C28 C29 122.4(16) . . ? C30 C29 C28 116.5(16) . . ? C30 C29 H29A 121.8 . . ? C28 C29 H29A 121.8 . . ? C31 C30 C29 119.5(17) . . ? C31 C30 H30A 120.3 . . ? C29 C30 H30A 120.3 . . ? C30 C31 C32 121.1(17) . . ? C30 C31 H31A 119.4 . . ? C32 C31 H31A 119.4 . . ? N8 C32 C31 121.1(15) . . ? N8 C32 C33 110.7(14) . . ? C31 C32 C33 127.9(16) . . ? O1 C33 N9 122.2(16) . . ? O1 C33 C32 116.0(16) . . ? N9 C33 C32 121.8(15) . . ? N9 C34 C35 110.2(14) . . ? N9 C34 H34A 109.6 . . ? C35 C34 H34A 109.6 . . ? N9 C34 H34B 109.6 . . ? C35 C34 H34B 109.6 . . ? H34A C34 H34B 108.1 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N9 C36 C37 113.2(16) . . ? N9 C36 H36A 108.9 . . ? C37 C36 H36A 108.9 . . ? N9 C36 H36B 108.9 . . ? C37 C36 H36B 108.9 . . ? H36A C36 H36B 107.8 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 N2 112.4(15) . . ? C39 C38 H38A 109.1 . . ? N2 C38 H38A 109.1 . . ? C39 C38 H38B 109.1 . . ? N2 C38 H38B 109.1 . . ? H38A C38 H38B 107.9 . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 N10 96(2) . . ? C41 C40 H40A 112.6 . . ? N10 C40 H40A 112.6 . . ? C41 C40 H40B 112.6 . . ? N10 C40 H40B 112.6 . . ? H40A C40 H40B 110.1 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C43 C42 N10 106(2) . . ? C43 C42 H42A 110.5 . . ? N10 C42 H42A 110.5 . . ? C43 C42 H42B 110.5 . . ? N10 C42 H42B 110.5 . . ? H42A C42 H42B 108.7 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N5 C44 C45 114.3(14) . . ? N5 C44 H44A 108.7 . . ? C45 C44 H44A 108.7 . . ? N5 C44 H44B 108.7 . . ? C45 C44 H44B 108.7 . . ? H44A C44 H44B 107.6 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 N7 113.1(14) . . ? C47 C46 H46A 109.0 . . ? N7 C46 H46A 109.0 . . ? C47 C46 H46B 109.0 . . ? N7 C46 H46B 109.0 . . ? H46A C46 H46B 107.8 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C53 C48 C49 122.4(16) . . ? C53 C48 N11 107.0(14) . . ? C49 C48 N11 130.5(14) . . ? C48 C49 C50 111.9(15) . . ? C48 C49 H49A 124.0 . . ? C50 C49 H49A 124.0 . . ? C49 C50 C51 125.3(18) . . ? C49 C50 H50A 117.4 . . ? C51 C50 H50A 117.4 . . ? C52 C51 C50 121.4(18) . . ? C52 C51 H51A 119.3 . . ? C50 C51 H51A 119.3 . . ? C51 C52 C53 114.4(17) . . ? C51 C52 H52A 122.8 . . ? C53 C52 H52A 122.8 . . ? C48 C53 C52 124.5(17) . . ? C48 C53 N12 110.3(15) . . ? C52 C53 N12 125.1(16) . . ? N11 C54 N12 112.2(14) . . ? N11 C54 C55 120.2(14) . . ? N12 C54 C55 127.2(15) . . ? C56 C55 N13 127.0(16) . . ? C56 C55 C54 122.2(15) . . ? N13 C55 C54 110.6(14) . . ? C55 C56 C57 120.3(16) . . ? C55 C56 H56A 119.9 . . ? C57 C56 H56A 119.9 . . ? N20 C57 C58 121.4(17) . . ? N20 C57 C56 124.0(16) . . ? C58 C57 C56 114.5(16) . . ? C59 C58 C57 122.5(18) . . ? C59 C58 H58A 118.7 . . ? C57 C58 H58A 118.7 . . ? C58 C59 N13 122.9(17) . . ? C58 C59 C60 126.8(17) . . ? N13 C59 C60 110.4(14) . . ? N15 C60 N14 113.9(14) . . ? N15 C60 C59 126.2(15) . . ? N14 C60 C59 119.8(14) . . ? C66 C61 C62 128.7(16) . . ? C66 C61 N15 102.5(14) . . ? C62 C61 N15 128.8(15) . . ? C61 C62 C63 114.1(16) . . ? C61 C62 H62A 122.9 . . ? C63 C62 H62A 122.9 . . ? C62 C63 C64 123.2(16) . . ? C62 C63 H63A 118.4 . . ? C64 C63 H63A 118.4 . . ? C65 C64 C63 115.7(15) . . ? C65 C64 C67 122.9(15) . . ? C63 C64 C67 121.0(15) . . ? C64 C65 C66 124.5(16) . . ? C64 C65 H65A 117.8 . . ? C66 C65 H65A 117.8 . . ? N14 C66 C61 115.6(15) . . ? N14 C66 C65 131.1(16) . . ? C61 C66 C65 113.2(15) . . ? C64 C67 C68 109.9(12) . . ? C64 C67 H67A 109.7 . . ? C68 C67 H67A 109.7 . . ? C64 C67 H67B 109.7 . . ? C68 C67 H67B 109.7 . . ? H67A C67 H67B 108.2 . . ? C73 C68 C69 121.6(16) . . ? C73 C68 C67 121.6(16) . . ? C69 C68 C67 116.7(16) . . ? C68 C69 C70 121.8(19) . . ? C68 C69 H69A 119.1 . . ? C70 C69 H69A 119.1 . . ? C71 C70 C69 115.4(18) . . ? C71 C70 H70A 122.3 . . ? C69 C70 H70A 122.3 . . ? N17 C71 C70 132.7(18) . . ? N17 C71 C72 102.7(16) . . ? C70 C71 C72 124.5(17) . . ? N16 C72 C71 111.9(15) . . ? N16 C72 C73 130.9(16) . . ? C71 C72 C73 116.8(16) . . ? C68 C73 C72 119.7(16) . . ? C68 C73 H73A 120.1 . . ? C72 C73 H73A 120.1 . . ? N17 C74 N16 114.4(17) . . ? N17 C74 C75 124.9(17) . . ? N16 C74 C75 120.4(17) . . ? C76 C75 C74 128.7(17) . . ? C76 C75 N18 120.2(16) . . ? C74 C75 N18 110.7(15) . . ? C77 C76 C75 115.5(18) . . ? C77 C76 H76A 122.2 . . ? C75 C76 H76A 122.2 . . ? C76 C77 C78 128.3(19) . . ? C76 C77 H77A 115.8 . . ? C78 C77 H77A 115.8 . . ? C77 C78 C79 111.4(18) . . ? C77 C78 H78A 124.3 . . ? C79 C78 H78A 124.3 . . ? N18 C79 C78 128.8(17) . . ? N18 C79 C80 110.5(14) . . ? C78 C79 C80 120.3(17) . . ? N19 C80 O2 124.4(17) . . ? N19 C80 C79 124.8(16) . . ? O2 C80 C79 110.7(16) . . ? N19 C81 C82 114.6(14) . . ? N19 C81 H81A 108.6 . . ? C82 C81 H81A 108.6 . . ? N19 C81 H81B 108.6 . . ? C82 C81 H81B 108.6 . . ? H81A C81 H81B 107.6 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? N19 C83 C84 115.1(14) . . ? N19 C83 H83A 108.5 . . ? C84 C83 H83A 108.5 . . ? N19 C83 H83B 108.5 . . ? C84 C83 H83B 108.5 . . ? H83A C83 H83B 107.5 . . ? C83 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? N12 C85 C86 111.2(15) . . ? N12 C85 H85A 109.4 . . ? C86 C85 H85A 109.4 . . ? N12 C85 H85B 109.4 . . ? C86 C85 H85B 109.4 . . ? H85A C85 H85B 108.0 . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? N20 C87 C88 110.2(14) . . ? N20 C87 H87A 109.6 . . ? C88 C87 H87A 109.6 . . ? N20 C87 H87B 109.6 . . ? C88 C87 H87B 109.6 . . ? H87A C87 H87B 108.1 . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? N20 C89 C90 107.6(15) . . ? N20 C89 H89A 110.2 . . ? C90 C89 H89A 110.2 . . ? N20 C89 H89B 110.2 . . ? C90 C89 H89B 110.2 . . ? H89A C89 H89B 108.5 . . ? C89 C90 H90A 109.5 . . ? C89 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C89 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? N15 C91 C92 106.9(13) . . ? N15 C91 H91A 110.3 . . ? C92 C91 H91A 110.3 . . ? N15 C91 H91B 110.3 . . ? C92 C91 H91B 110.3 . . ? H91A C91 H91B 108.6 . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? N17 C93 C94 112.5(15) . . ? N17 C93 H93A 109.1 . . ? C94 C93 H93A 109.1 . . ? N17 C93 H93B 109.1 . . ? C94 C93 H93B 109.1 . . ? H93A C93 H93B 107.8 . . ? C93 C94 H94A 109.5 . . ? C93 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C93 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C100 C95 C96 119.7(16) . . ? C100 C95 N21 108.6(15) . . ? C96 C95 N21 131.7(16) . . ? C97 C96 C95 118.9(18) . . ? C97 C96 H96A 120.5 . . ? C95 C96 H96A 120.5 . . ? C96 C97 C98 120.9(19) . . ? C96 C97 H97A 119.6 . . ? C98 C97 H97A 119.6 . . ? C99 C98 C97 121(2) . . ? C99 C98 H98A 119.3 . . ? C97 C98 H98A 119.3 . . ? C98 C99 C100 116(2) . . ? C98 C99 H99A 121.8 . . ? C100 C99 H99A 121.8 . . ? C95 C100 C99 122.4(18) . . ? C95 C100 N22 108.2(15) . . ? C99 C100 N22 129.3(17) . . ? N21 C101 N22 113.5(13) . . ? N21 C101 C102 121.8(14) . . ? N22 C101 C102 123.9(14) . . ? C103 C102 N23 126.3(15) . . ? C103 C102 C101 124.0(15) . . ? N23 C102 C101 109.6(13) . . ? C102 C103 C104 115.7(17) . . ? C102 C103 H10A 122.1 . . ? C104 C103 H10A 122.1 . . ? N30 C104 C103 121.4(19) . . ? N30 C104 C105 117.2(18) . . ? C103 C104 C105 120.7(18) . . ? C106 C105 C104 119.5(17) . . ? C106 C105 H10B 120.2 . . ? C104 C105 H10B 120.2 . . ? C105 C106 N23 122.1(16) . . ? C105 C106 C107 127.4(17) . . ? N23 C106 C107 110.4(14) . . ? N24 C107 N25 114.3(16) . . ? N24 C107 C106 123.2(16) . . ? N25 C107 C106 122.0(16) . . ? N25 C108 C109 130(2) . . ? N25 C108 C113 109.0(17) . . ? C109 C108 C113 120.6(19) . . ? C108 C109 C110 117(2) . . ? C108 C109 H10C 121.7 . . ? C110 C109 H10C 121.7 . . ? C111 C110 C109 124(2) . . ? C111 C110 H11B 117.9 . . ? C109 C110 H11B 117.9 . . ? C110 C111 C112 118.6(18) . . ? C110 C111 C114 117.4(16) . . ? C112 C111 C114 124.0(16) . . ? C113 C112 C111 118.3(16) . . ? C113 C112 H11C 120.9 . . ? C111 C112 H11C 120.9 . . ? N24 C113 C112 129.8(16) . . ? N24 C113 C108 108.5(16) . . ? C112 C113 C108 121.4(16) . . ? C115 C114 C111 114.8(14) . . ? C115 C114 H11D 108.6 . . ? C111 C114 H11D 108.6 . . ? C115 C114 H11E 108.6 . . ? C111 C114 H11E 108.6 . . ? H11D C114 H11E 107.6 . . ? C116 C115 C120 116.2(15) . . ? C116 C115 C114 120.7(15) . . ? C120 C115 C114 122.9(14) . . ? C117 C116 C115 126.5(17) . . ? C117 C116 H11F 116.7 . . ? C115 C116 H11F 116.7 . . ? C116 C117 C118 114.0(16) . . ? C116 C117 H11G 123.0 . . ? C118 C117 H11G 123.0 . . ? C119 C118 N27 108.0(14) . . ? C119 C118 C117 123.3(16) . . ? N27 C118 C117 128.7(15) . . ? C118 C119 C120 121.5(15) . . ? C118 C119 N26 107.9(14) . . ? C120 C119 N26 130.6(14) . . ? C119 C120 C115 118.4(15) . . ? C119 C120 H12A 120.8 . . ? C115 C120 H12A 120.8 . . ? N27 C121 N26 113.8(15) . . ? N27 C121 C122 132.0(15) . . ? N26 C121 C122 113.9(14) . . ? N28 C122 C123 123.1(17) . . ? N28 C122 C121 116.7(15) . . ? C123 C122 C121 120.0(16) . . ? C124 C123 C122 116.9(19) . . ? C124 C123 H12B 121.5 . . ? C122 C123 H12B 121.5 . . ? C123 C124 C125 122(2) . . ? C123 C124 H12C 119.0 . . ? C125 C124 H12C 119.0 . . ? C126 C125 C124 115.7(19) . . ? C126 C125 H12D 122.1 . . ? C124 C125 H12D 122.1 . . ? C125 C126 N28 122.5(16) . . ? C125 C126 C127 132.4(18) . . ? N28 C126 C127 105.1(15) . . ? O3 C127 N29 124(2) . . ? O3 C127 C126 120(2) . . ? N29 C127 C126 115(2) . . ? N29 C128 C129 116.1(17) . . ? N29 C128 H12E 108.3 . . ? C129 C128 H12E 108.3 . . ? N29 C128 H12F 108.3 . . ? C129 C128 H12F 108.3 . . ? H12E C128 H12F 107.4 . . ? C128 C129 H12G 109.5 . . ? C128 C129 H12H 109.5 . . ? H12G C129 H12H 109.5 . . ? C128 C129 H12I 109.5 . . ? H12G C129 H12I 109.5 . . ? H12H C129 H12I 109.5 . . ? N29 C130 C131 110(2) . . ? N29 C130 H13A 109.6 . . ? C131 C130 H13A 109.6 . . ? N29 C130 H13B 109.6 . . ? C131 C130 H13B 109.6 . . ? H13A C130 H13B 108.1 . . ? C130 C131 H13C 109.5 . . ? C130 C131 H13D 109.5 . . ? H13C C131 H13D 109.5 . . ? C130 C131 H13E 109.5 . . ? H13C C131 H13E 109.5 . . ? H13D C131 H13E 109.5 . . ? C133 C132 N22 110.9(15) . . ? C133 C132 H13F 109.5 . . ? N22 C132 H13F 109.5 . . ? C133 C132 H13G 109.5 . . ? N22 C132 H13G 109.5 . . ? H13F C132 H13G 108.0 . . ? C132 C133 H13H 109.5 . . ? C132 C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? C132 C133 H13J 109.5 . . ? H13H C133 H13J 109.5 . . ? H13I C133 H13J 109.5 . . ? C135 C134 N30 101.3(18) . . ? C135 C134 H13K 111.5 . . ? N30 C134 H13K 111.5 . . ? C135 C134 H13L 111.5 . . ? N30 C134 H13L 111.5 . . ? H13K C134 H13L 109.3 . . ? C134 C135 H13M 109.5 . . ? C134 C135 H13N 109.5 . . ? H13M C135 H13N 109.5 . . ? C134 C135 H13O 109.5 . . ? H13M C135 H13O 109.5 . . ? H13N C135 H13O 109.5 . . ? N30 C136 C137 110.9(17) . . ? N30 C136 H13P 109.5 . . ? C137 C136 H13P 109.5 . . ? N30 C136 H13Q 109.5 . . ? C137 C136 H13Q 109.5 . . ? H13P C136 H13Q 108.1 . . ? C136 C137 H13R 109.5 . . ? C136 C137 H13S 109.5 . . ? H13R C137 H13S 109.5 . . ? C136 C137 H13T 109.5 . . ? H13R C137 H13T 109.5 . . ? H13S C137 H13T 109.5 . . ? C139 C138 N25 101(2) . . ? C139 C138 H13U 111.5 . . ? N25 C138 H13U 111.5 . . ? C139 C138 H13V 111.5 . . ? N25 C138 H13V 111.5 . . ? H13U C138 H13V 109.4 . . ? C138 C139 H13W 109.5 . . ? C138 C139 H13X 109.5 . . ? H13W C139 H13X 109.5 . . ? C138 C139 H13Y 109.5 . . ? H13W C139 H13Y 109.5 . . ? H13X C139 H13Y 109.5 . . ? N27 C140 C141 112.3(14) . . ? N27 C140 H14A 109.1 . . ? C141 C140 H14A 109.1 . . ? N27 C140 H14B 109.1 . . ? C141 C140 H14B 109.1 . . ? H14A C140 H14B 107.9 . . ? C140 C141 H14C 109.5 . . ? C140 C141 H14D 109.5 . . ? H14C C141 H14D 109.5 . . ? C140 C141 H14E 109.5 . . ? H14C C141 H14E 109.5 . . ? H14D C141 H14E 109.5 . . ? O4 Cl1 O5 109.5(9) . . ? O4 Cl1 O6 111.3(8) . . ? O5 Cl1 O6 111.6(8) . . ? O4 Cl1 O7 108.3(7) . . ? O5 Cl1 O7 107.3(8) . . ? O6 Cl1 O7 108.7(8) . . ? O9 Cl2 O8 111.3(10) . . ? O9 Cl2 O10 113.5(10) . . ? O8 Cl2 O10 110.8(9) . . ? O9 Cl2 O11 101.4(12) . . ? O8 Cl2 O11 111.8(10) . . ? O10 Cl2 O11 107.6(10) . . ? O12 Cl3 O14 106.7(15) . . ? O12 Cl3 O13 114.5(13) . . ? O14 Cl3 O13 113.6(12) . . ? O12 Cl3 O15 120.3(15) . . ? O14 Cl3 O15 90.1(12) . . ? O13 Cl3 O15 109.2(13) . . ? O16 Cl4 O18 114.1(14) . . ? O16 Cl4 O17 108.4(13) . . ? O18 Cl4 O17 110.7(12) . . ? O16 Cl4 O19 102.5(16) . . ? O18 Cl4 O19 106.4(14) . . ? O17 Cl4 O19 114.7(16) . . ? O22 Cl5 O20 144(2) . . ? O22 Cl5 O23 109(3) . . ? O20 Cl5 O23 91(2) . . ? O22 Cl5 O21 104(2) . . ? O20 Cl5 O21 98.1(18) . . ? O23 Cl5 O21 106(3) . . ? O25 Cl6 O24 109.3(13) . . ? O25 Cl6 O26 104.6(12) . . ? O24 Cl6 O26 107.4(11) . . ? O25 Cl6 O27 114.7(14) . . ? O24 Cl6 O27 112.9(12) . . ? O26 Cl6 O27 107.3(12) . . ? C142 O28 C143 113.9(15) . . ? O28 C142 H14F 109.5 . . ? O28 C142 H14G 109.5 . . ? H14F C142 H14G 109.5 . . ? O28 C142 H14H 109.5 . . ? H14F C142 H14H 109.5 . . ? H14G C142 H14H 109.5 . . ? C145 C143 C144 114.4(19) . . ? C145 C143 C146 111.7(19) . . ? C144 C143 C146 115.9(19) . . ? C145 C143 O28 98.8(17) . . ? C144 C143 O28 108.0(17) . . ? C146 C143 O28 106.2(17) . . ? C143 C144 H14I 109.5 . . ? C143 C144 H14J 109.5 . . ? H14I C144 H14J 109.5 . . ? C143 C144 H14K 109.5 . . ? H14I C144 H14K 109.5 . . ? H14J C144 H14K 109.5 . . ? C143 C145 H14L 109.5 . . ? C143 C145 H14M 109.5 . . ? H14L C145 H14M 109.5 . . ? C143 C145 H14N 109.5 . . ? H14L C145 H14N 109.5 . . ? H14M C145 H14N 109.5 . . ? C143 C146 H14O 109.5 . . ? C143 C146 H14P 109.5 . . ? H14O C146 H14P 109.5 . . ? C143 C146 H14Q 109.5 . . ? H14O C146 H14Q 109.5 . . ? H14P C146 H14Q 109.5 . . ? C148 C147 H14R 109.5 . . ? C148 C147 H14S 109.5 . . ? H14R C147 H14S 109.5 . . ? C148 C147 H14T 109.5 . . ? H14R C147 H14T 109.5 . . ? H14S C147 H14T 109.5 . . ? N31 C148 C147 176(2) . . ? C150 C149 H14U 109.5 . . ? C150 C149 H14V 109.5 . . ? H14U C149 H14V 109.5 . . ? C150 C149 H14Z 109.5 . . ? H14U C149 H14Z 109.5 . . ? H14V C149 H14Z 109.5 . . ? N32 C150 C149 172(4) . . ? C152 C151 H15B 109.5 . . ? C152 C151 H15C 109.5 . . ? H15B C151 H15C 109.5 . . ? C152 C151 H15D 109.5 . . ? H15B C151 H15D 109.5 . . ? H15C C151 H15D 109.5 . . ? N33 C152 C151 149(3) . . ? C154 C153 H15F 109.5 . . ? C154 C153 H15G 109.5 . . ? H15F C153 H15G 109.5 . . ? C154 C153 H15H 109.5 . . ? H15F C153 H15H 109.5 . . ? H15G C153 H15H 109.5 . . ? N34 C154 C153 129(4) . . ? C156 C155 H15J 109.5 . . ? C156 C155 H15K 109.5 . . ? H15J C155 H15K 109.5 . . ? C156 C155 H15L 109.5 . . ? H15J C155 H15L 109.5 . . ? H15K C155 H15L 109.5 . . ? N35 C156 C155 166(5) . . ? C158 C157 H15E 109.5 . . ? C158 C157 H15I 109.5 . . ? H15E C157 H15I 109.5 . . ? C158 C157 H15M 109.5 . . ? H15E C157 H15M 109.5 . . ? H15I C157 H15M 109.5 . . ? N36 C158 C157 174(2) . . ? 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 Sm2 O1 C33 91.6(13) . . . . ? O2 Sm2 O1 C33 174.1(14) . . . . ? N8 Sm2 O1 C33 23.3(12) . . . . ? N16 Sm2 O1 C33 -55.1(13) . . . . ? N26 Sm2 O1 C33 -127.4(13) . . . . ? N18 Sm2 O1 C33 -119.9(14) . . . . ? N28 Sm2 O1 C33 133.0(13) . . . . ? N6 Sm2 O1 C33 24.3(15) . . . . ? O3 Sm2 O2 C80 -176.7(13) . . . . ? O1 Sm2 O2 C80 100.8(13) . . . . ? N8 Sm2 O2 C80 136.0(12) . . . . ? N16 Sm2 O2 C80 37.7(14) . . . . ? N26 Sm2 O2 C80 -52.9(12) . . . . ? N18 Sm2 O2 C80 25.3(12) . . . . ? N28 Sm2 O2 C80 -112.0(13) . . . . ? N6 Sm2 O2 C80 -123.0(12) . . . . ? O2 Sm2 O3 C127 41.3(16) . . . . ? O1 Sm2 O3 C127 118.9(16) . . . . ? N8 Sm2 O3 C127 -176.1(17) . . . . ? N16 Sm2 O3 C127 174.9(15) . . . . ? N26 Sm2 O3 C127 -38.3(17) . . . . ? N18 Sm2 O3 C127 71.3(17) . . . . ? N28 Sm2 O3 C127 -27.1(15) . . . . ? N6 Sm2 O3 C127 -110.0(16) . . . . ? N3 Sm1 N1 C7 29.3(11) . . . . ? N13 Sm1 N1 C7 141.1(11) . . . . ? N4 Sm1 N1 C7 38.4(13) . . . . ? N23 Sm1 N1 C7 -99.4(12) . . . . ? N14 Sm1 N1 C7 -109.6(12) . . . . ? N21 Sm1 N1 C7 -165.5(12) . . . . ? N11 Sm1 N1 C7 105.6(12) . . . . ? N24 Sm1 N1 C7 -36.8(12) . . . . ? N3 Sm1 N1 C1 167.3(14) . . . . ? N13 Sm1 N1 C1 -80.9(14) . . . . ? N4 Sm1 N1 C1 176.4(11) . . . . ? N23 Sm1 N1 C1 38.6(12) . . . . ? N14 Sm1 N1 C1 28.4(15) . . . . ? N21 Sm1 N1 C1 -27.5(12) . . . . ? N11 Sm1 N1 C1 -116.4(13) . . . . ? N24 Sm1 N1 C1 101.2(13) . . . . ? N13 Sm1 N3 C8 -151.8(11) . . . . ? N4 Sm1 N3 C8 166.0(13) . . . . ? N23 Sm1 N3 C8 29.9(13) . . . . ? N14 Sm1 N3 C8 118.6(12) . . . . ? N21 Sm1 N3 C8 -45.4(14) . . . . ? N1 Sm1 N3 C8 -22.3(11) . . . . ? N11 Sm1 N3 C8 -111.8(12) . . . . ? N24 Sm1 N3 C8 76.8(12) . . . . ? N13 Sm1 N3 C12 34.4(12) . . . . ? N4 Sm1 N3 C12 -7.9(10) . . . . ? N23 Sm1 N3 C12 -144.0(11) . . . . ? N14 Sm1 N3 C12 -55.3(13) . . . . ? N21 Sm1 N3 C12 140.8(10) . . . . ? N1 Sm1 N3 C12 163.8(12) . . . . ? N11 Sm1 N3 C12 74.3(11) . . . . ? N24 Sm1 N3 C12 -97.0(11) . . . . ? N3 Sm1 N4 C19 158.3(15) . . . . ? N13 Sm1 N4 C19 13.3(13) . . . . ? N23 Sm1 N4 C19 -109.2(14) . . . . ? N14 Sm1 N4 C19 -49.0(14) . . . . ? N21 Sm1 N4 C19 15.2(18) . . . . ? N1 Sm1 N4 C19 149.5(13) . . . . ? N11 Sm1 N4 C19 79.5(14) . . . . ? N24 Sm1 N4 C19 -131.7(14) . . . . ? N3 Sm1 N4 C13 24.2(10) . . . . ? N13 Sm1 N4 C13 -120.8(10) . . . . ? N23 Sm1 N4 C13 116.7(10) . . . . ? N14 Sm1 N4 C13 176.9(10) . . . . ? N21 Sm1 N4 C13 -118.9(11) . . . . ? N1 Sm1 N4 C13 15.4(12) . . . . ? N11 Sm1 N4 C13 -54.6(10) . . . . ? N24 Sm1 N4 C13 94.2(10) . . . . ? O3 Sm2 N6 C27 -38.5(10) . . . . ? O2 Sm2 N6 C27 -92.9(11) . . . . ? O1 Sm2 N6 C27 29.9(11) . . . . ? N8 Sm2 N6 C27 30.9(10) . . . . ? N16 Sm2 N6 C27 102.9(10) . . . . ? N26 Sm2 N6 C27 -164.5(10) . . . . ? N18 Sm2 N6 C27 140.0(10) . . . . ? N28 Sm2 N6 C27 -103.2(10) . . . . ? O3 Sm2 N6 C25 85.2(12) . . . . ? O2 Sm2 N6 C25 30.9(15) . . . . ? O1 Sm2 N6 C25 153.6(11) . . . . ? N8 Sm2 N6 C25 154.6(13) . . . . ? N16 Sm2 N6 C25 -133.3(12) . . . . ? N26 Sm2 N6 C25 -40.7(11) . . . . ? N18 Sm2 N6 C25 -96.3(12) . . . . ? N28 Sm2 N6 C25 20.6(11) . . . . ? O3 Sm2 N8 C28 67.8(13) . . . . ? O2 Sm2 N8 C28 120.0(13) . . . . ? O1 Sm2 N8 C28 158.8(15) . . . . ? N16 Sm2 N8 C28 -118.2(14) . . . . ? N26 Sm2 N8 C28 -45.4(16) . . . . ? N18 Sm2 N8 C28 -159.2(12) . . . . ? N28 Sm2 N8 C28 35.2(15) . . . . ? N6 Sm2 N8 C28 -20.3(13) . . . . ? O3 Sm2 N8 C32 -97.2(12) . . . . ? O2 Sm2 N8 C32 -44.9(13) . . . . ? O1 Sm2 N8 C32 -6.2(11) . . . . ? N16 Sm2 N8 C32 76.8(12) . . . . ? N26 Sm2 N8 C32 149.6(10) . . . . ? N18 Sm2 N8 C32 35.8(13) . . . . ? N28 Sm2 N8 C32 -129.8(11) . . . . ? N6 Sm2 N8 C32 174.7(13) . . . . ? N3 Sm1 N11 C54 -122.8(11) . . . . ? N13 Sm1 N11 C54 21.4(10) . . . . ? N4 Sm1 N11 C54 -56.2(10) . . . . ? N23 Sm1 N11 C54 133.2(10) . . . . ? N14 Sm1 N11 C54 20.6(12) . . . . ? N21 Sm1 N11 C54 93.5(10) . . . . ? N1 Sm1 N11 C54 175.3(10) . . . . ? N24 Sm1 N11 C54 -110.1(11) . . . . ? N3 Sm1 N11 C48 17.1(12) . . . . ? N13 Sm1 N11 C48 161.3(14) . . . . ? N4 Sm1 N11 C48 83.7(13) . . . . ? N23 Sm1 N11 C48 -86.9(14) . . . . ? N14 Sm1 N11 C48 160.6(11) . . . . ? N21 Sm1 N11 C48 -126.6(13) . . . . ? N1 Sm1 N11 C48 -44.8(12) . . . . ? N24 Sm1 N11 C48 29.8(16) . . . . ? N3 Sm1 N13 C55 37.2(12) . . . . ? N4 Sm1 N13 C55 76.5(11) . . . . ? N23 Sm1 N13 C55 -144.6(10) . . . . ? N14 Sm1 N13 C55 173.0(12) . . . . ? N21 Sm1 N13 C55 -102.4(11) . . . . ? N1 Sm1 N13 C55 -46.3(13) . . . . ? N11 Sm1 N13 C55 -6.4(10) . . . . ? N24 Sm1 N13 C55 130.7(11) . . . . ? N3 Sm1 N13 C59 -151.6(10) . . . . ? N4 Sm1 N13 C59 -112.4(12) . . . . ? N23 Sm1 N13 C59 26.6(13) . . . . ? N14 Sm1 N13 C59 -15.8(10) . . . . ? N21 Sm1 N13 C59 68.8(11) . . . . ? N1 Sm1 N13 C59 124.9(11) . . . . ? N11 Sm1 N13 C59 164.8(12) . . . . ? N24 Sm1 N13 C59 -58.1(13) . . . . ? N3 Sm1 N14 C66 -63.3(16) . . . . ? N13 Sm1 N14 C66 -176.8(16) . . . . ? N4 Sm1 N14 C66 -104.9(15) . . . . ? N23 Sm1 N14 C66 39.1(14) . . . . ? N21 Sm1 N14 C66 106.1(15) . . . . ? N1 Sm1 N14 C66 49.2(17) . . . . ? N11 Sm1 N14 C66 -176.1(13) . . . . ? N24 Sm1 N14 C66 -25.0(14) . . . . ? N3 Sm1 N14 C60 126.3(10) . . . . ? N13 Sm1 N14 C60 12.9(9) . . . . ? N4 Sm1 N14 C60 84.8(10) . . . . ? N23 Sm1 N14 C60 -131.2(10) . . . . ? N21 Sm1 N14 C60 -64.2(10) . . . . ? N1 Sm1 N14 C60 -121.1(10) . . . . ? N11 Sm1 N14 C60 13.6(11) . . . . ? N24 Sm1 N14 C60 164.7(10) . . . . ? O3 Sm2 N16 C74 -128.9(12) . . . . ? O2 Sm2 N16 C74 -8.8(14) . . . . ? O1 Sm2 N16 C74 -71.7(12) . . . . ? N8 Sm2 N16 C74 -137.5(13) . . . . ? N26 Sm2 N16 C74 78.7(12) . . . . ? N18 Sm2 N16 C74 3.7(11) . . . . ? N28 Sm2 N16 C74 95.6(14) . . . . ? N6 Sm2 N16 C74 160.1(12) . . . . ? O3 Sm2 N16 C72 57.5(17) . . . . ? O2 Sm2 N16 C72 177.6(13) . . . . ? O1 Sm2 N16 C72 114.7(15) . . . . ? N8 Sm2 N16 C72 48.9(14) . . . . ? N26 Sm2 N16 C72 -94.9(15) . . . . ? N18 Sm2 N16 C72 -169.9(16) . . . . ? N28 Sm2 N16 C72 -78.0(17) . . . . ? N6 Sm2 N16 C72 -13.5(15) . . . . ? O3 Sm2 N18 C79 -31.1(14) . . . . ? O2 Sm2 N18 C79 2.3(11) . . . . ? O1 Sm2 N18 C79 -81.5(12) . . . . ? N8 Sm2 N18 C79 -120.8(12) . . . . ? N16 Sm2 N18 C79 -166.1(13) . . . . ? N26 Sm2 N18 C79 94.6(12) . . . . ? N28 Sm2 N18 C79 45.7(13) . . . . ? N6 Sm2 N18 C79 151.0(10) . . . . ? O3 Sm2 N18 C75 120.3(11) . . . . ? O2 Sm2 N18 C75 153.7(12) . . . . ? O1 Sm2 N18 C75 69.9(11) . . . . ? N8 Sm2 N18 C75 30.6(13) . . . . ? N16 Sm2 N18 C75 -14.7(11) . . . . ? N26 Sm2 N18 C75 -114.1(12) . . . . ? N28 Sm2 N18 C75 -162.9(11) . . . . ? N6 Sm2 N18 C75 -57.6(14) . . . . ? N3 Sm1 N21 C101 108.7(11) . . . . ? N13 Sm1 N21 C101 -126.3(11) . . . . ? N4 Sm1 N21 C101 -128.2(11) . . . . ? N23 Sm1 N21 C101 15.5(10) . . . . ? N14 Sm1 N21 C101 -61.2(11) . . . . ? N1 Sm1 N21 C101 88.4(11) . . . . ? N11 Sm1 N21 C101 170.6(11) . . . . ? N24 Sm1 N21 C101 9.2(13) . . . . ? N3 Sm1 N21 C95 -106.2(15) . . . . ? N13 Sm1 N21 C95 18.8(14) . . . . ? N4 Sm1 N21 C95 16.8(18) . . . . ? N23 Sm1 N21 C95 160.6(16) . . . . ? N14 Sm1 N21 C95 83.9(15) . . . . ? N1 Sm1 N21 C95 -126.5(15) . . . . ? N11 Sm1 N21 C95 -44.3(15) . . . . ? N24 Sm1 N21 C95 154.3(13) . . . . ? N3 Sm1 N23 C102 -132.0(11) . . . . ? N13 Sm1 N23 C102 49.7(13) . . . . ? N4 Sm1 N23 C102 153.7(10) . . . . ? N14 Sm1 N23 C102 88.6(11) . . . . ? N21 Sm1 N23 C102 4.4(11) . . . . ? N1 Sm1 N23 C102 -85.0(11) . . . . ? N11 Sm1 N23 C102 -40.5(14) . . . . ? N24 Sm1 N23 C102 178.8(13) . . . . ? N3 Sm1 N23 C106 20.9(13) . . . . ? N13 Sm1 N23 C106 -157.4(11) . . . . ? N4 Sm1 N23 C106 -53.4(14) . . . . ? N14 Sm1 N23 C106 -118.5(12) . . . . ? N21 Sm1 N23 C106 157.3(13) . . . . ? N1 Sm1 N23 C106 67.8(12) . . . . ? N11 Sm1 N23 C106 112.4(12) . . . . ? N24 Sm1 N23 C106 -28.4(11) . . . . ? N3 Sm1 N24 C107 -103.0(12) . . . . ? N13 Sm1 N24 C107 138.9(11) . . . . ? N4 Sm1 N24 C107 -169.1(12) . . . . ? N23 Sm1 N24 C107 27.1(11) . . . . ? N14 Sm1 N24 C107 101.7(12) . . . . ? N21 Sm1 N24 C107 33.5(14) . . . . ? N1 Sm1 N24 C107 -43.2(12) . . . . ? N11 Sm1 N24 C107 -116.2(12) . . . . ? N3 Sm1 N24 C113 42.5(16) . . . . ? N13 Sm1 N24 C113 -75.7(18) . . . . ? N4 Sm1 N24 C113 -23.6(17) . . . . ? N23 Sm1 N24 C113 172.6(18) . . . . ? N14 Sm1 N24 C113 -112.8(17) . . . . ? N21 Sm1 N24 C113 179.0(15) . . . . ? N1 Sm1 N24 C113 102.3(17) . . . . ? N11 Sm1 N24 C113 29(2) . . . . ? O3 Sm2 N26 C121 17.2(12) . . . . ? O2 Sm2 N26 C121 -59.3(11) . . . . ? O1 Sm2 N26 C121 -115.4(11) . . . . ? N8 Sm2 N26 C121 109.7(11) . . . . ? N16 Sm2 N26 C121 176.4(11) . . . . ? N18 Sm2 N26 C121 -122.6(11) . . . . ? N28 Sm2 N26 C121 5.6(10) . . . . ? N6 Sm2 N26 C121 87.1(11) . . . . ? O3 Sm2 N26 C119 -174.4(11) . . . . ? O2 Sm2 N26 C119 109.2(12) . . . . ? O1 Sm2 N26 C119 53.1(15) . . . . ? N8 Sm2 N26 C119 -81.8(13) . . . . ? N16 Sm2 N26 C119 -15.1(12) . . . . ? N18 Sm2 N26 C119 45.9(11) . . . . ? N28 Sm2 N26 C119 174.1(13) . . . . ? N6 Sm2 N26 C119 -104.4(12) . . . . ? O3 Sm2 N28 C122 -165.2(13) . . . . ? O2 Sm2 N28 C122 103.8(12) . . . . ? O1 Sm2 N28 C122 147.9(11) . . . . ? N8 Sm2 N28 C122 -131.6(12) . . . . ? N16 Sm2 N28 C122 -15.6(17) . . . . ? N26 Sm2 N28 C122 3.9(11) . . . . ? N18 Sm2 N28 C122 61.9(13) . . . . ? N6 Sm2 N28 C122 -82.7(12) . . . . ? O3 Sm2 N28 C126 4.6(9) . . . . ? O2 Sm2 N28 C126 -86.5(11) . . . . ? O1 Sm2 N28 C126 -42.4(12) . . . . ? N8 Sm2 N28 C126 38.2(11) . . . . ? N16 Sm2 N28 C126 154.2(10) . . . . ? N26 Sm2 N28 C126 173.7(11) . . . . ? N18 Sm2 N28 C126 -128.4(10) . . . . ? N6 Sm2 N28 C126 87.0(10) . . . . ? C7 N1 C1 C2 -175.8(18) . . . . ? Sm1 N1 C1 C2 42(3) . . . . ? C7 N1 C1 C6 2.9(17) . . . . ? Sm1 N1 C1 C6 -139.3(12) . . . . ? N1 C1 C2 C3 178.0(16) . . . . ? C6 C1 C2 C3 -1(2) . . . . ? C1 C2 C3 C4 4(3) . . . . ? C2 C3 C4 C5 -6(3) . . . . ? C3 C4 C5 C6 4(3) . . . . ? C7 N2 C6 C5 177.2(18) . . . . ? C38 N2 C6 C5 -5(3) . . . . ? C7 N2 C6 C1 -1.3(18) . . . . ? C38 N2 C6 C1 176.4(15) . . . . ? C4 C5 C6 N2 -179.2(18) . . . . ? C4 C5 C6 C1 -1(3) . . . . ? C2 C1 C6 N2 178.0(14) . . . . ? N1 C1 C6 N2 -1.0(18) . . . . ? C2 C1 C6 C5 -1(2) . . . . ? N1 C1 C6 C5 -179.7(15) . . . . ? C1 N1 C7 N2 -4.1(19) . . . . ? Sm1 N1 C7 N2 145.3(11) . . . . ? C1 N1 C7 C8 177.9(13) . . . . ? Sm1 N1 C7 C8 -32.7(17) . . . . ? C6 N2 C7 N1 4(2) . . . . ? C38 N2 C7 N1 -173.7(16) . . . . ? C6 N2 C7 C8 -178.8(17) . . . . ? C38 N2 C7 C8 4(3) . . . . ? C12 N3 C8 C7 -169.8(14) . . . . ? Sm1 N3 C8 C7 16(2) . . . . ? C12 N3 C8 C9 0(2) . . . . ? Sm1 N3 C8 C9 -173.9(11) . . . . ? N1 C7 C8 N3 12(2) . . . . ? N2 C7 C8 N3 -166.0(16) . . . . ? N1 C7 C8 C9 -158.0(15) . . . . ? N2 C7 C8 C9 24(3) . . . . ? N3 C8 C9 C10 4(3) . . . . ? C7 C8 C9 C10 174.1(16) . . . . ? C8 C9 C10 C11 -3(3) . . . . ? C8 C9 C10 N10 176.2(17) . . . . ? C42 N10 C10 C9 -178.2(18) . . . . ? C40 N10 C10 C9 7(3) . . . . ? C42 N10 C10 C11 1(3) . . . . ? C40 N10 C10 C11 -173.3(18) . . . . ? C9 C10 C11 C12 -1(3) . . . . ? N10 C10 C11 C12 179.2(17) . . . . ? C8 N3 C12 C11 -5(2) . . . . ? Sm1 N3 C12 C11 168.6(13) . . . . ? C8 N3 C12 C13 177.3(14) . . . . ? Sm1 N3 C12 C13 -9.0(17) . . . . ? C10 C11 C12 N3 6(3) . . . . ? C10 C11 C12 C13 -176.8(16) . . . . ? C14 N5 C13 N4 -0.5(19) . . . . ? C44 N5 C13 N4 -167.9(14) . . . . ? C14 N5 C13 C12 -174.0(16) . . . . ? C44 N5 C13 C12 19(3) . . . . ? C19 N4 C13 N5 -2.3(17) . . . . ? Sm1 N4 C13 N5 145.8(11) . . . . ? C19 N4 C13 C12 172.3(13) . . . . ? Sm1 N4 C13 C12 -39.7(16) . . . . ? N3 C12 C13 N5 -153.5(17) . . . . ? C11 C12 C13 N5 29(3) . . . . ? N3 C12 C13 N4 33(2) . . . . ? C11 C12 C13 N4 -144.6(15) . . . . ? C13 N5 C14 C15 -177.8(17) . . . . ? C44 N5 C14 C15 -10(3) . . . . ? C13 N5 C14 C19 3.1(18) . . . . ? C44 N5 C14 C19 171.1(14) . . . . ? N5 C14 C15 C16 179.9(16) . . . . ? C19 C14 C15 C16 -1(2) . . . . ? C14 C15 C16 C17 4(2) . . . . ? C15 C16 C17 C18 -4(3) . . . . ? C15 C16 C17 C20 178.4(15) . . . . ? C16 C17 C18 C19 1(2) . . . . ? C20 C17 C18 C19 178.3(14) . . . . ? C13 N4 C19 C18 -178.0(16) . . . . ? Sm1 N4 C19 C18 45(2) . . . . ? C13 N4 C19 C14 4.3(17) . . . . ? Sm1 N4 C19 C14 -133.2(13) . . . . ? C17 C18 C19 N4 -175.4(15) . . . . ? C17 C18 C19 C14 2(2) . . . . ? C15 C14 C19 N4 176.0(14) . . . . ? N5 C14 C19 N4 -4.8(19) . . . . ? C15 C14 C19 C18 -2(3) . . . . ? N5 C14 C19 C18 177.3(14) . . . . ? C16 C17 C20 C21 -148.2(16) . . . . ? C18 C17 C20 C21 34(2) . . . . ? C17 C20 C21 C26 26(2) . . . . ? C17 C20 C21 C22 -155.8(15) . . . . ? C26 C21 C22 C23 -1(2) . . . . ? C20 C21 C22 C23 -179.1(15) . . . . ? C21 C22 C23 C24 -2(2) . . . . ? C27 N7 C24 C25 -3.0(19) . . . . ? C46 N7 C24 C25 168.3(13) . . . . ? C27 N7 C24 C23 -175.0(18) . . . . ? C46 N7 C24 C23 -4(3) . . . . ? C22 C23 C24 N7 178.4(17) . . . . ? C22 C23 C24 C25 7(2) . . . . ? N7 C24 C25 N6 0.8(18) . . . . ? C23 C24 C25 N6 174.1(14) . . . . ? N7 C24 C25 C26 178.3(13) . . . . ? C23 C24 C25 C26 -8(2) . . . . ? C27 N6 C25 C24 1.6(17) . . . . ? Sm2 N6 C25 C24 -122.5(11) . . . . ? C27 N6 C25 C26 -175.5(15) . . . . ? Sm2 N6 C25 C26 60(2) . . . . ? C22 C21 C26 C25 0(2) . . . . ? C20 C21 C26 C25 178.0(14) . . . . ? C24 C25 C26 C21 5(2) . . . . ? N6 C25 C26 C21 -178.4(14) . . . . ? C24 N7 C27 N6 4.2(19) . . . . ? C46 N7 C27 N6 -167.2(13) . . . . ? C24 N7 C27 C28 179.1(17) . . . . ? C46 N7 C27 C28 8(3) . . . . ? C25 N6 C27 N7 -3.5(18) . . . . ? Sm2 N6 C27 N7 131.9(11) . . . . ? C25 N6 C27 C28 -179.0(15) . . . . ? Sm2 N6 C27 C28 -43.7(17) . . . . ? C32 N8 C28 C27 172.1(14) . . . . ? Sm2 N8 C28 C27 7(2) . . . . ? C32 N8 C28 C29 -5(3) . . . . ? Sm2 N8 C28 C29 -170.3(12) . . . . ? N7 C27 C28 N8 -146.3(18) . . . . ? N6 C27 C28 N8 28(2) . . . . ? N7 C27 C28 C29 31(3) . . . . ? N6 C27 C28 C29 -154.5(16) . . . . ? N8 C28 C29 C30 9(3) . . . . ? C27 C28 C29 C30 -168.3(16) . . . . ? C28 C29 C30 C31 -9(3) . . . . ? C29 C30 C31 C32 6(3) . . . . ? C28 N8 C32 C31 2(3) . . . . ? Sm2 N8 C32 C31 166.7(12) . . . . ? C28 N8 C32 C33 -172.2(15) . . . . ? Sm2 N8 C32 C33 -7.2(18) . . . . ? C30 C31 C32 N8 -2(3) . . . . ? C30 C31 C32 C33 170.7(17) . . . . ? Sm2 O1 C33 N9 144.2(14) . . . . ? Sm2 O1 C33 C32 -37(2) . . . . ? C36 N9 C33 O1 11(3) . . . . ? C34 N9 C33 O1 -163.9(16) . . . . ? C36 N9 C33 C32 -167.9(16) . . . . ? C34 N9 C33 C32 17(3) . . . . ? N8 C32 C33 O1 28(2) . . . . ? C31 C32 C33 O1 -145.8(18) . . . . ? N8 C32 C33 N9 -153.5(16) . . . . ? C31 C32 C33 N9 33(3) . . . . ? C33 N9 C34 C35 100(2) . . . . ? C36 N9 C34 C35 -75(2) . . . . ? C33 N9 C36 C37 81(2) . . . . ? C34 N9 C36 C37 -103.7(19) . . . . ? C7 N2 C38 C39 -96(2) . . . . ? C6 N2 C38 C39 87(2) . . . . ? C10 N10 C40 C41 -89(2) . . . . ? C42 N10 C40 C41 96(2) . . . . ? C10 N10 C42 C43 -83(3) . . . . ? C40 N10 C42 C43 92(2) . . . . ? C13 N5 C44 C45 -114.7(18) . . . . ? C14 N5 C44 C45 79.8(19) . . . . ? C24 N7 C46 C47 79.3(19) . . . . ? C27 N7 C46 C47 -110.7(18) . . . . ? C54 N11 C48 C53 -0.4(17) . . . . ? Sm1 N11 C48 C53 -142.1(11) . . . . ? C54 N11 C48 C49 -176.6(16) . . . . ? Sm1 N11 C48 C49 42(2) . . . . ? C53 C48 C49 C50 3(2) . . . . ? N11 C48 C49 C50 178.3(15) . . . . ? C48 C49 C50 C51 -1(2) . . . . ? C49 C50 C51 C52 0(3) . . . . ? C50 C51 C52 C53 -2(2) . . . . ? C49 C48 C53 C52 -4(3) . . . . ? N11 C48 C53 C52 179.2(15) . . . . ? C49 C48 C53 N12 177.1(14) . . . . ? N11 C48 C53 N12 0.5(18) . . . . ? C51 C52 C53 C48 3(3) . . . . ? C51 C52 C53 N12 -178.0(15) . . . . ? C54 N12 C53 C48 -0.4(18) . . . . ? C85 N12 C53 C48 169.2(15) . . . . ? C54 N12 C53 C52 -179.1(16) . . . . ? C85 N12 C53 C52 -9(3) . . . . ? C48 N11 C54 N12 0.1(17) . . . . ? Sm1 N11 C54 N12 149.7(10) . . . . ? C48 N11 C54 C55 173.1(13) . . . . ? Sm1 N11 C54 C55 -37.4(17) . . . . ? C53 N12 C54 N11 0.1(17) . . . . ? C85 N12 C54 N11 -169.3(14) . . . . ? C53 N12 C54 C55 -172.2(15) . . . . ? C85 N12 C54 C55 18(3) . . . . ? C59 N13 C55 C56 -6(2) . . . . ? Sm1 N13 C55 C56 165.7(13) . . . . ? C59 N13 C55 C54 179.6(12) . . . . ? Sm1 N13 C55 C54 -8.3(17) . . . . ? N11 C54 C55 C56 -143.0(16) . . . . ? N12 C54 C55 C56 29(3) . . . . ? N11 C54 C55 N13 31(2) . . . . ? N12 C54 C55 N13 -156.9(15) . . . . ? N13 C55 C56 C57 5(3) . . . . ? C54 C55 C56 C57 178.1(14) . . . . ? C89 N20 C57 C58 6(3) . . . . ? C87 N20 C57 C58 -175.1(15) . . . . ? C89 N20 C57 C56 -178.9(15) . . . . ? C87 N20 C57 C56 0(3) . . . . ? C55 C56 C57 N20 -179.8(15) . . . . ? C55 C56 C57 C58 -4(2) . . . . ? N20 C57 C58 C59 -177.7(16) . . . . ? C56 C57 C58 C59 6(2) . . . . ? C57 C58 C59 N13 -9(3) . . . . ? C57 C58 C59 C60 170.9(16) . . . . ? C55 N13 C59 C58 9(2) . . . . ? Sm1 N13 C59 C58 -163.6(12) . . . . ? C55 N13 C59 C60 -171.6(13) . . . . ? Sm1 N13 C59 C60 16.3(17) . . . . ? C61 N15 C60 N14 1.4(17) . . . . ? C91 N15 C60 N14 174.9(14) . . . . ? C61 N15 C60 C59 -175.1(14) . . . . ? C91 N15 C60 C59 -2(3) . . . . ? C66 N14 C60 N15 -0.7(16) . . . . ? Sm1 N14 C60 N15 172.8(9) . . . . ? C66 N14 C60 C59 176.1(13) . . . . ? Sm1 N14 C60 C59 -10.4(17) . . . . ? C58 C59 C60 N15 -7(3) . . . . ? N13 C59 C60 N15 173.2(14) . . . . ? C58 C59 C60 N14 176.7(15) . . . . ? N13 C59 C60 N14 -3.2(19) . . . . ? C60 N15 C61 C66 -1.5(17) . . . . ? C91 N15 C61 C66 -176.0(13) . . . . ? C60 N15 C61 C62 176.8(15) . . . . ? C91 N15 C61 C62 2(2) . . . . ? C66 C61 C62 C63 -4(2) . . . . ? N15 C61 C62 C63 178.6(15) . . . . ? C61 C62 C63 C64 8(2) . . . . ? C62 C63 C64 C65 -10(2) . . . . ? C62 C63 C64 C67 177.5(14) . . . . ? C63 C64 C65 C66 7(2) . . . . ? C67 C64 C65 C66 178.9(14) . . . . ? C60 N14 C66 C61 -0.4(17) . . . . ? Sm1 N14 C66 C61 -171.8(10) . . . . ? C60 N14 C66 C65 -177.4(16) . . . . ? Sm1 N14 C66 C65 11(3) . . . . ? C62 C61 C66 N14 -177.1(15) . . . . ? N15 C61 C66 N14 1.2(18) . . . . ? C62 C61 C66 C65 0(2) . . . . ? N15 C61 C66 C65 178.7(12) . . . . ? C64 C65 C66 N14 175.0(16) . . . . ? C64 C65 C66 C61 -2(2) . . . . ? C65 C64 C67 C68 72(2) . . . . ? C63 C64 C67 C68 -116.0(16) . . . . ? C64 C67 C68 C73 43(2) . . . . ? C64 C67 C68 C69 -135.6(16) . . . . ? C73 C68 C69 C70 0(3) . . . . ? C67 C68 C69 C70 177.9(15) . . . . ? C68 C69 C70 C71 1(3) . . . . ? C74 N17 C71 C70 179.7(19) . . . . ? C93 N17 C71 C70 7(3) . . . . ? C74 N17 C71 C72 1.3(18) . . . . ? C93 N17 C71 C72 -171.5(14) . . . . ? C69 C70 C71 N17 178.2(17) . . . . ? C69 C70 C71 C72 -4(3) . . . . ? C74 N16 C72 C71 4.1(18) . . . . ? Sm2 N16 C72 C71 178.5(11) . . . . ? C74 N16 C72 C73 176.0(17) . . . . ? Sm2 N16 C72 C73 -10(3) . . . . ? N17 C71 C72 N16 -3.5(19) . . . . ? C70 C71 C72 N16 177.9(15) . . . . ? N17 C71 C72 C73 -176.6(14) . . . . ? C70 C71 C72 C73 5(3) . . . . ? C69 C68 C73 C72 1(2) . . . . ? C67 C68 C73 C72 -176.7(14) . . . . ? N16 C72 C73 C68 -175.1(16) . . . . ? C71 C72 C73 C68 -4(2) . . . . ? C71 N17 C74 N16 1(2) . . . . ? C93 N17 C74 N16 172.9(15) . . . . ? C71 N17 C74 C75 174.8(16) . . . . ? C93 N17 C74 C75 -14(3) . . . . ? C72 N16 C74 N17 -3.3(19) . . . . ? Sm2 N16 C74 N17 -178.8(10) . . . . ? C72 N16 C74 C75 -177.2(15) . . . . ? Sm2 N16 C74 C75 7(2) . . . . ? N17 C74 C75 C76 -21(3) . . . . ? N16 C74 C75 C76 152.5(18) . . . . ? N17 C74 C75 N18 167.3(15) . . . . ? N16 C74 C75 N18 -19(2) . . . . ? C79 N18 C75 C76 2(2) . . . . ? Sm2 N18 C75 C76 -149.5(13) . . . . ? C79 N18 C75 C74 175.0(14) . . . . ? Sm2 N18 C75 C74 23.2(18) . . . . ? C74 C75 C76 C77 -172.6(17) . . . . ? N18 C75 C76 C77 -1(3) . . . . ? C75 C76 C77 C78 1(3) . . . . ? C76 C77 C78 C79 -2(3) . . . . ? C75 N18 C79 C78 -3(3) . . . . ? Sm2 N18 C79 C78 149.6(16) . . . . ? C75 N18 C79 C80 -175.6(13) . . . . ? Sm2 N18 C79 C80 -22.7(17) . . . . ? C77 C78 C79 N18 3(3) . . . . ? C77 C78 C79 C80 174.5(15) . . . . ? C83 N19 C80 O2 7(3) . . . . ? C81 N19 C80 O2 -171.5(15) . . . . ? C83 N19 C80 C79 -167.2(15) . . . . ? C81 N19 C80 C79 14(3) . . . . ? Sm2 O2 C80 N19 138.9(15) . . . . ? Sm2 O2 C80 C79 -45.8(17) . . . . ? N18 C79 C80 N19 -141.8(17) . . . . ? C78 C79 C80 N19 45(3) . . . . ? N18 C79 C80 O2 43.0(19) . . . . ? C78 C79 C80 O2 -130.1(17) . . . . ? C80 N19 C81 C82 108.5(19) . . . . ? C83 N19 C81 C82 -70(2) . . . . ? C80 N19 C83 C84 74(2) . . . . ? C81 N19 C83 C84 -107.0(17) . . . . ? C54 N12 C85 C86 -112.3(18) . . . . ? C53 N12 C85 C86 81(2) . . . . ? C57 N20 C87 C88 -85(2) . . . . ? C89 N20 C87 C88 94.0(17) . . . . ? C57 N20 C89 C90 -86.0(19) . . . . ? C87 N20 C89 C90 94.7(16) . . . . ? C60 N15 C91 C92 86(2) . . . . ? C61 N15 C91 C92 -101.5(16) . . . . ? C74 N17 C93 C94 105(2) . . . . ? C71 N17 C93 C94 -84(2) . . . . ? C101 N21 C95 C100 4.8(19) . . . . ? Sm1 N21 C95 C100 -141.9(12) . . . . ? C101 N21 C95 C96 -174.2(18) . . . . ? Sm1 N21 C95 C96 39(3) . . . . ? C100 C95 C96 C97 4(3) . . . . ? N21 C95 C96 C97 -176.6(17) . . . . ? C95 C96 C97 C98 -2(3) . . . . ? C96 C97 C98 C99 0(3) . . . . ? C97 C98 C99 C100 -1(3) . . . . ? C96 C95 C100 C99 -5(3) . . . . ? N21 C95 C100 C99 175.9(17) . . . . ? C96 C95 C100 N22 173.2(15) . . . . ? N21 C95 C100 N22 -6(2) . . . . ? C98 C99 C100 C95 3(3) . . . . ? C98 C99 C100 N22 -174.7(17) . . . . ? C101 N22 C100 C95 4.8(19) . . . . ? C132 N22 C100 C95 174.1(15) . . . . ? C101 N22 C100 C99 -177.3(19) . . . . ? C132 N22 C100 C99 -8(3) . . . . ? C95 N21 C101 N22 -1.7(19) . . . . ? Sm1 N21 C101 N22 153.1(10) . . . . ? C95 N21 C101 C102 168.9(14) . . . . ? Sm1 N21 C101 C102 -36.3(19) . . . . ? C100 N22 C101 N21 -1.8(19) . . . . ? C132 N22 C101 N21 -170.5(14) . . . . ? C100 N22 C101 C102 -172.2(15) . . . . ? C132 N22 C101 C102 19(3) . . . . ? C106 N23 C102 C103 1(2) . . . . ? Sm1 N23 C102 C103 155.5(13) . . . . ? C106 N23 C102 C101 -175.3(14) . . . . ? Sm1 N23 C102 C101 -21.2(17) . . . . ? N21 C101 C102 C103 -137.4(17) . . . . ? N22 C101 C102 C103 32(3) . . . . ? N21 C101 C102 N23 39(2) . . . . ? N22 C101 C102 N23 -151.0(15) . . . . ? N23 C102 C103 C104 -4(3) . . . . ? C101 C102 C103 C104 172.6(16) . . . . ? C136 N30 C104 C103 -172.1(19) . . . . ? C134 N30 C104 C103 21(3) . . . . ? C136 N30 C104 C105 -1(3) . . . . ? C134 N30 C104 C105 -167.8(16) . . . . ? C102 C103 C104 N30 178.2(17) . . . . ? C102 C103 C104 C105 8(3) . . . . ? N30 C104 C105 C106 179.5(17) . . . . ? C103 C104 C105 C106 -10(3) . . . . ? C104 C105 C106 N23 7(3) . . . . ? C104 C105 C106 C107 -175.8(17) . . . . ? C102 N23 C106 C105 -3(2) . . . . ? Sm1 N23 C106 C105 -157.4(13) . . . . ? C102 N23 C106 C107 179.4(14) . . . . ? Sm1 N23 C106 C107 25.2(18) . . . . ? C113 N24 C107 N25 3(2) . . . . ? Sm1 N24 C107 N25 159.5(12) . . . . ? C113 N24 C107 C106 175.5(16) . . . . ? Sm1 N24 C107 C106 -28(2) . . . . ? C108 N25 C107 N24 -8(2) . . . . ? C138 N25 C107 N24 157(2) . . . . ? C108 N25 C107 C106 179.3(17) . . . . ? C138 N25 C107 C106 -16(3) . . . . ? C105 C106 C107 N24 -173.6(18) . . . . ? N23 C106 C107 N24 4(2) . . . . ? C105 C106 C107 N25 -2(3) . . . . ? N23 C106 C107 N25 175.6(16) . . . . ? C107 N25 C108 C109 -178(2) . . . . ? C138 N25 C108 C109 15(3) . . . . ? C107 N25 C108 C113 10(2) . . . . ? C138 N25 C108 C113 -157.4(18) . . . . ? N25 C108 C109 C110 -170.3(19) . . . . ? C113 C108 C109 C110 1(3) . . . . ? C108 C109 C110 C111 -3(3) . . . . ? C109 C110 C111 C112 0(3) . . . . ? C109 C110 C111 C114 -176.8(18) . . . . ? C110 C111 C112 C113 5(3) . . . . ? C114 C111 C112 C113 -178.4(15) . . . . ? C107 N24 C113 C112 177.2(17) . . . . ? Sm1 N24 C113 C112 30(3) . . . . ? C107 N24 C113 C108 3(2) . . . . ? Sm1 N24 C113 C108 -143.8(14) . . . . ? C111 C112 C113 N24 -179.9(17) . . . . ? C111 C112 C113 C108 -7(3) . . . . ? N25 C108 C113 N24 -9(2) . . . . ? C109 C108 C113 N24 178.5(17) . . . . ? N25 C108 C113 C112 177.0(15) . . . . ? C109 C108 C113 C112 4(3) . . . . ? C110 C111 C114 C115 -154.7(17) . . . . ? C112 C111 C114 C115 28(2) . . . . ? C111 C114 C115 C116 -118.1(17) . . . . ? C111 C114 C115 C120 67(2) . . . . ? C120 C115 C116 C117 -3(2) . . . . ? C114 C115 C116 C117 -178.5(16) . . . . ? C115 C116 C117 C118 1(2) . . . . ? C121 N27 C118 C119 2.5(17) . . . . ? C140 N27 C118 C119 179.5(14) . . . . ? C121 N27 C118 C117 -178.3(16) . . . . ? C140 N27 C118 C117 -1(2) . . . . ? C116 C117 C118 C119 2(2) . . . . ? C116 C117 C118 N27 -177.0(15) . . . . ? N27 C118 C119 C120 176.6(13) . . . . ? C117 C118 C119 C120 -3(2) . . . . ? N27 C118 C119 N26 -1.9(17) . . . . ? C117 C118 C119 N26 178.8(14) . . . . ? C121 N26 C119 C118 0.6(16) . . . . ? Sm2 N26 C119 C118 -169.5(9) . . . . ? C121 N26 C119 C120 -177.8(15) . . . . ? Sm2 N26 C119 C120 12(2) . . . . ? C118 C119 C120 C115 0(2) . . . . ? N26 C119 C120 C115 178.4(14) . . . . ? C116 C115 C120 C119 2(2) . . . . ? C114 C115 C120 C119 177.8(14) . . . . ? C118 N27 C121 N26 -2.2(18) . . . . ? C140 N27 C121 N26 -178.8(14) . . . . ? C118 N27 C121 C122 -175.9(16) . . . . ? C140 N27 C121 C122 8(3) . . . . ? C119 N26 C121 N27 1.1(17) . . . . ? Sm2 N26 C121 N27 172.1(9) . . . . ? C119 N26 C121 C122 175.9(12) . . . . ? Sm2 N26 C121 C122 -13.1(17) . . . . ? C126 N28 C122 C123 4(2) . . . . ? Sm2 N28 C122 C123 173.6(12) . . . . ? C126 N28 C122 C121 178.6(13) . . . . ? Sm2 N28 C122 C121 -11.9(19) . . . . ? N27 C121 C122 N28 -170.7(16) . . . . ? N26 C121 C122 N28 16(2) . . . . ? N27 C121 C122 C123 4(3) . . . . ? N26 C121 C122 C123 -169.6(14) . . . . ? N28 C122 C123 C124 -9(3) . . . . ? C121 C122 C123 C124 176.5(15) . . . . ? C122 C123 C124 C125 12(3) . . . . ? C123 C124 C125 C126 -10(3) . . . . ? C124 C125 C126 N28 5(2) . . . . ? C124 C125 C126 C127 -179.0(18) . . . . ? C122 N28 C126 C125 -2(2) . . . . ? Sm2 N28 C126 C125 -172.0(12) . . . . ? C122 N28 C126 C127 -179.1(14) . . . . ? Sm2 N28 C126 C127 10.6(16) . . . . ? Sm2 O3 C127 N29 -145.1(17) . . . . ? Sm2 O3 C127 C126 47(2) . . . . ? C130 N29 C127 O3 -9(3) . . . . ? C128 N29 C127 O3 174.0(18) . . . . ? C130 N29 C127 C126 159.3(17) . . . . ? C128 N29 C127 C126 -18(3) . . . . ? C125 C126 C127 O3 146(2) . . . . ? N28 C126 C127 O3 -37(2) . . . . ? C125 C126 C127 N29 -22(3) . . . . ? N28 C126 C127 N29 154.8(17) . . . . ? C127 N29 C128 C129 -129(2) . . . . ? C130 N29 C128 C129 54(2) . . . . ? C127 N29 C130 C131 84(3) . . . . ? C128 N29 C130 C131 -98(2) . . . . ? C101 N22 C132 C133 89(2) . . . . ? C100 N22 C132 C133 -77(2) . . . . ? C104 N30 C134 C135 -96(2) . . . . ? C136 N30 C134 C135 96(2) . . . . ? C104 N30 C136 C137 -78(3) . . . . ? C134 N30 C136 C137 90(2) . . . . ? C108 N25 C138 C139 -96(3) . . . . ? C107 N25 C138 C139 102(3) . . . . ? C121 N27 C140 C141 73(2) . . . . ? C118 N27 C140 C141 -103.5(18) . . . . ? C142 O28 C143 C145 -171.0(16) . . . . ? C142 O28 C143 C144 70(2) . . . . ? C142 O28 C143 C146 -55(2) . . . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 1.263 _refine_diff_density_min -1.188 _refine_diff_density_rms 0.127