# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name M.J.Cook 'Paul M. Burnham' 'Lee A. Gerrard' 'Martin J. Heeney' 'David L. Hughes' _publ_contact_author_name 'Prof M J Cook' _publ_contact_author_address ; Solfson Materials & Catalysis Centre University of East Anglia School of Chemical Sciences Pharmac Norwich NR4 7TJ UNITED KINGDOM ; _publ_contact_author_email M.COOK@UEA.AC.UK _publ_section_title ; Structural characterisation of a red phthalocyanine ; data_paulb1a _database_code_CSD 208895 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C80 H112 N8 Pb S8' _chemical_formula_structural '[Pb octa(hexyl-S)-phthalocyanine]' _chemical_formula_sum 'C80 H112 N8 Pb S8' _chemical_formula_weight 1649.45 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' Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.252(1) _cell_length_b 22.306(8) _cell_length_c 31.546(6) _cell_angle_alpha 93.41(3) _cell_angle_beta 91.73(1) _cell_angle_gamma 90.84(1) _cell_volume 7899(3) _cell_formula_units_Z 4 _cell_measurement_temperature 140(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle-prisms _exptl_crystal_colour 'shiny, black' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3432 _exptl_absorpt_coefficient_mu 2.395 _exptl_absorpt_correction_type 'not applied' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Rigaku R-Axis-IIc' _diffrn_measurement_method 'image-plate oscillation photos' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 24489 _diffrn_reflns_av_R_equivalents 0.0726 _diffrn_reflns_av_sigmaI/netI 0.1310 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 25.47 _reflns_number_total 16497 _reflns_number_gt 9571 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'MSC R-Axis-II control software, 1994' _computing_cell_refinement 'DENZO/CELL (Otwinowski and Minor, 1985)' _computing_data_reduction 'DENZO, SCALEPACK (Otwinowski and Minor, 1985)' _computing_structure_solution 'XS (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson, 1971)' _computing_publication_material 'SHELXL (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16497 _refine_ls_number_parameters 1721 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1104 _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_ref 0.1448 _refine_ls_wR_factor_gt 0.1245 _refine_ls_goodness_of_fit_ref 0.946 _refine_ls_restrained_S_all 0.946 _refine_ls_shift/su_max 0.081 _refine_ls_shift/su_mean 0.005 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 Pb1_1 Pb 0.43167(3) 0.52010(2) 0.583870(13) 0.03350(14) Uani 1 1 d . . . N1_1 N 0.2342(6) 0.5379(5) 0.6087(3) 0.037(3) Uani 1 1 d . . . C2_1 C 0.1611(7) 0.5721(5) 0.5860(3) 0.027(2) Uiso 1 1 d . . . C3_1 C 0.0969(8) 0.6131(6) 0.6152(4) 0.039(3) Uani 1 1 d . . . C4_1 C 0.0168(8) 0.6609(6) 0.6085(3) 0.034(3) Uani 1 1 d . . . C5_1 C -0.0230(8) 0.6907(6) 0.6453(4) 0.038(3) Uani 1 1 d . . . H5_1 H -0.0712 0.7238 0.6423 0.046 Uiso 1 1 calc R . . C6_1 C 0.0041(7) 0.6744(6) 0.6856(4) 0.043(4) Uani 1 1 d . . . H6_1 H -0.0280 0.6961 0.7085 0.052 Uiso 1 1 calc R . . C7_1 C 0.0797(9) 0.6255(6) 0.6938(4) 0.040(3) Uani 1 1 d . . . C8_1 C 0.1294(7) 0.5967(5) 0.6564(4) 0.031(3) Uani 1 1 d . . . C9_1 C 0.2191(8) 0.5511(5) 0.6519(4) 0.032(3) Uani 1 1 d . . . N10_1 N 0.2693(7) 0.5240(4) 0.6853(3) 0.030(2) Uani 1 1 d . . . N11_1 N 0.4029(6) 0.4599(4) 0.6445(2) 0.028(2) Uani 1 1 d . . . C12_1 C 0.3529(8) 0.4816(6) 0.6817(3) 0.034(3) Uani 1 1 d . . . C13_1 C 0.4054(8) 0.4504(5) 0.7176(3) 0.033(3) Uani 1 1 d . . . C14_1 C 0.3850(10) 0.4556(6) 0.7611(3) 0.046(4) Uani 1 1 d . . . C15_1 C 0.4535(10) 0.4173(6) 0.7855(4) 0.054(4) Uani 1 1 d . . . H15_1 H 0.4444 0.4198 0.8148 0.065 Uiso 1 1 calc R . . C16_1 C 0.5329(9) 0.3766(6) 0.7693(3) 0.043(3) Uani 1 1 d . . . H16_1 H 0.5709 0.3509 0.7873 0.051 Uiso 1 1 calc R . . C17_1 C 0.5580(8) 0.3730(6) 0.7251(4) 0.040(3) Uani 1 1 d . . . C18_1 C 0.4892(8) 0.4103(6) 0.6999(3) 0.034(3) Uiso 1 1 d . . . C19_1 C 0.4863(7) 0.4186(5) 0.6544(3) 0.022(3) Uani 1 1 d . . . N20_1 N 0.5594(6) 0.3884(4) 0.6273(3) 0.030(2) Uani 1 1 d . . . N21_1 N 0.4610(6) 0.4176(4) 0.5618(2) 0.028(2) Uani 1 1 d . . . C22_1 C 0.5468(8) 0.3880(5) 0.5850(3) 0.027(3) Uani 1 1 d . . . C23_1 C 0.6232(8) 0.3526(6) 0.5551(3) 0.034(3) Uani 1 1 d . . . C24_1 C 0.7267(7) 0.3189(5) 0.5616(4) 0.033(3) Uani 1 1 d . . . C25_1 C 0.7764(8) 0.2921(5) 0.5255(3) 0.038(3) Uani 1 1 d . . . H25_1 H 0.8480 0.2721 0.5282 0.046 Uiso 1 1 calc R . . C26_1 C 0.7214(9) 0.2943(5) 0.4850(3) 0.039(3) Uani 1 1 d . . . H26_1 H 0.7538 0.2729 0.4621 0.047 Uiso 1 1 calc R . . C27_1 C 0.6189(8) 0.3280(5) 0.4785(3) 0.035(3) Uani 1 1 d . . . C28_1 C 0.5711(7) 0.3586(5) 0.5147(3) 0.025(3) Uani 1 1 d . . . C29_1 C 0.4732(8) 0.4001(5) 0.5194(3) 0.031(3) Uani 1 1 d . . . N30_1 N 0.4050(6) 0.4180(4) 0.4871(3) 0.024(2) Uani 1 1 d . . . N31_1 N 0.2913(6) 0.4940(4) 0.5265(2) 0.028(2) Uani 1 1 d . . . C32_1 C 0.3171(7) 0.4605(5) 0.4916(3) 0.030(3) Uani 1 1 d . . . C33_1 C 0.2400(7) 0.4757(5) 0.4557(3) 0.025(3) Uani 1 1 d . . . C34_1 C 0.2240(8) 0.4538(5) 0.4124(3) 0.031(3) Uani 1 1 d . . . C35_1 C 0.1334(8) 0.4768(5) 0.3888(4) 0.034(3) Uani 1 1 d . . . H35_1 H 0.1182 0.4611 0.3612 0.041 Uiso 1 1 calc R . . C36_1 C 0.0637(8) 0.5226(5) 0.4051(3) 0.038(3) Uani 1 1 d . . . H36_1 H 0.0090 0.5396 0.3869 0.046 Uiso 1 1 calc R . . C37_1 C 0.0713(7) 0.5446(6) 0.4474(3) 0.037(3) Uani 1 1 d . . . C38_1 C 0.1632(7) 0.5210(5) 0.4718(3) 0.031(3) Uani 1 1 d . . . C39_1 C 0.1962(8) 0.5310(6) 0.5172(3) 0.034(3) Uani 1 1 d . . . N401_1 N 0.1453(6) 0.5709(4) 0.5441(3) 0.029(2) Uani 1 1 d . . . S4_1 S -0.0320(2) 0.68115(16) 0.55845(10) 0.0443(9) Uani 1 1 d . . . C41_1 C -0.1461(9) 0.7358(6) 0.5730(4) 0.048(4) Uani 1 1 d . . . H41A_1 H -0.1963 0.7194 0.5941 0.058 Uiso 1 1 calc R . . H41B_1 H -0.1078 0.7720 0.5857 0.058 Uiso 1 1 calc R . . C42_1 C -0.2229(9) 0.7517(6) 0.5353(4) 0.048(4) Uani 1 1 d . . . H42A_1 H -0.2597 0.7155 0.5218 0.058 Uiso 1 1 calc R . . H42B_1 H -0.1741 0.7701 0.5146 0.058 Uiso 1 1 calc R . . C43_1 C -0.3201(9) 0.7958(6) 0.5501(4) 0.048(4) Uani 1 1 d . . . H43A_1 H -0.3629 0.7786 0.5728 0.058 Uiso 1 1 calc R . . H43B_1 H -0.2823 0.8329 0.5615 0.058 Uiso 1 1 calc R . . C44_1 C -0.4072(9) 0.8098(6) 0.5152(4) 0.053(4) Uani 1 1 d . . . H44A_1 H -0.3656 0.8300 0.4935 0.064 Uiso 1 1 calc R . . H44B_1 H -0.4407 0.7725 0.5023 0.064 Uiso 1 1 calc R . . C45_1 C -0.5062(10) 0.8487(7) 0.5308(4) 0.067(5) Uani 1 1 d . . . H45A_1 H -0.4726 0.8851 0.5450 0.080 Uiso 1 1 calc R . . H45B_1 H -0.5504 0.8277 0.5514 0.080 Uiso 1 1 calc R . . C46_1 C -0.5917(11) 0.8656(8) 0.4949(5) 0.105(7) Uani 1 1 d . . . H46A_1 H -0.6512 0.8919 0.5063 0.158 Uiso 1 1 calc R . . H46B_1 H -0.6292 0.8299 0.4819 0.158 Uiso 1 1 calc R . . H46C_1 H -0.5482 0.8857 0.4741 0.158 Uiso 1 1 calc R . . S7_1 S 0.1085(2) 0.59846(17) 0.74375(10) 0.0463(9) Uani 1 1 d . . . C71_1 C 0.0096(9) 0.6416(6) 0.7779(4) 0.046(4) Uani 1 1 d . . . H71A_1 H 0.0322 0.6838 0.7792 0.055 Uiso 1 1 calc R . . H71B_1 H -0.0717 0.6374 0.7669 0.055 Uiso 1 1 calc R . . C72_1 C 0.0197(9) 0.6176(6) 0.8217(4) 0.056(4) Uani 1 1 d . . . H72A_1 H 0.1028 0.6183 0.8309 0.067 Uiso 1 1 calc R . . H72B_1 H -0.0078 0.5761 0.8200 0.067 Uiso 1 1 calc R . . C73_1 C -0.0509(9) 0.6528(6) 0.8546(3) 0.041(3) Uani 1 1 d . . . H73A_1 H -0.1334 0.6542 0.8449 0.049 Uiso 1 1 calc R . . H73B_1 H -0.0201 0.6937 0.8580 0.049 Uiso 1 1 calc R . . C74_1 C -0.0435(9) 0.6240(6) 0.8973(4) 0.046(3) Uani 1 1 d . . . H74A_1 H -0.0780 0.5838 0.8941 0.055 Uiso 1 1 calc R . . H74B_1 H 0.0393 0.6206 0.9061 0.055 Uiso 1 1 calc R . . C75_1 C -0.1084(10) 0.6603(6) 0.9316(4) 0.057(4) Uani 1 1 d . . . H75A_1 H -0.0803 0.7017 0.9325 0.068 Uiso 1 1 calc R . . H75B_1 H -0.1928 0.6598 0.9243 0.068 Uiso 1 1 calc R . . C76_1 C -0.0896(10) 0.6359(6) 0.9750(4) 0.067(5) Uani 1 1 d . . . H76A_1 H -0.1305 0.6605 0.9957 0.100 Uiso 1 1 calc R . . H76B_1 H -0.0061 0.6363 0.9823 0.100 Uiso 1 1 calc R . . H76C_1 H -0.1202 0.5955 0.9745 0.100 Uiso 1 1 calc R . . S14_1 S 0.2816(3) 0.50538(19) 0.78292(10) 0.0638(12) Uani 1 1 d . . . C141_1 C 0.2703(12) 0.4846(8) 0.8403(5) 0.093(6) Uani 1 1 d . . . H14A_1 H 0.1944 0.4972 0.8512 0.111 Uiso 1 1 calc R . . H14B_1 H 0.2751 0.4413 0.8417 0.111 Uiso 1 1 calc R . . C142_1 C 0.3648(14) 0.5132(8) 0.8654(6) 0.103(6) Uani 1 1 d . . . H14C_1 H 0.3580 0.5565 0.8654 0.123 Uiso 1 1 calc R . . H14D_1 H 0.4410 0.5020 0.8540 0.123 Uiso 1 1 calc R . . C143_1 C 0.3547(15) 0.4914(9) 0.9130(5) 0.124(8) Uani 1 1 d . . . H14E_1 H 0.3342 0.4489 0.9115 0.149 Uiso 1 1 calc R . . H14F_1 H 0.4317 0.4965 0.9275 0.149 Uiso 1 1 calc R . . C144_1 C 0.2641(12) 0.5248(7) 0.9387(5) 0.075(5) Uani 1 1 d . . . C145_1 C 0.258(2) 0.5032(13) 0.9825(9) 0.058(8) Uiso 0.55 1 d P . . C645_1 C 0.310(3) 0.5127(17) 0.9898(11) 0.057(9) Uiso 0.45 1 d P . . C146_1 C 0.186(2) 0.5401(13) 1.0124(8) 0.103(8) Uiso 0.70 1 d P . . C646_1 C 0.271(6) 0.542(3) 1.022(2) 0.13(3) Uiso 0.30 1 d P . . S17_1 S 0.6586(2) 0.32219(16) 0.70253(9) 0.0426(9) Uani 1 1 d . . . C171_1 C 0.7251(8) 0.2883(5) 0.7475(3) 0.037(3) Uani 1 1 d . . . H17A_1 H 0.7618 0.3190 0.7669 0.044 Uiso 1 1 calc R . . H17B_1 H 0.6649 0.2672 0.7625 0.044 Uiso 1 1 calc R . . C172_1 C 0.8189(8) 0.2442(5) 0.7312(3) 0.040(3) Uani 1 1 d . . . H17C_1 H 0.8791 0.2661 0.7167 0.048 Uiso 1 1 calc R . . H17D_1 H 0.7815 0.2151 0.7107 0.048 Uiso 1 1 calc R . . C173_1 C 0.8791(9) 0.2109(6) 0.7671(3) 0.046(4) Uani 1 1 d . . . H17E_1 H 0.9142 0.2401 0.7879 0.056 Uiso 1 1 calc R . . H17F_1 H 0.8191 0.1882 0.7810 0.056 Uiso 1 1 calc R . . C174_1 C 0.9749(8) 0.1684(5) 0.7516(3) 0.037(3) Uani 1 1 d . . . H17G_1 H 0.9401 0.1406 0.7297 0.044 Uiso 1 1 calc R . . H17H_1 H 1.0361 0.1916 0.7386 0.044 Uiso 1 1 calc R . . C175_1 C 1.0327(9) 0.1327(6) 0.7856(3) 0.046(4) Uani 1 1 d . . . H17I_1 H 0.9717 0.1092 0.7985 0.055 Uiso 1 1 calc R . . H17J_1 H 1.0673 0.1605 0.8076 0.055 Uiso 1 1 calc R . . C176_1 C 1.1289(9) 0.0907(6) 0.7697(4) 0.060(4) Uani 1 1 d . . . H17K_1 H 1.1627 0.0704 0.7931 0.090 Uiso 1 1 calc R . . H17L_1 H 1.1900 0.1135 0.7570 0.090 Uiso 1 1 calc R . . H17M_1 H 1.0949 0.0617 0.7489 0.090 Uiso 1 1 calc R . . S24_1 S 0.7935(2) 0.31724(16) 0.61283(9) 0.0392(9) Uani 1 1 d . . . C241_1 C 0.9109(8) 0.2621(6) 0.6048(3) 0.044(4) Uani 1 1 d . . . H24A_1 H 0.9542 0.2718 0.5799 0.053 Uiso 1 1 calc R . . H24B_1 H 0.9662 0.2659 0.6290 0.053 Uiso 1 1 calc R . . C242_1 C 0.8678(8) 0.1966(6) 0.5989(4) 0.039(3) Uani 1 1 d . . . C243_1 C 0.9869(18) 0.1581(11) 0.5871(7) 0.038(6) Uiso 0.65 1 d P . . C743_1 C 0.954(4) 0.146(2) 0.5880(13) 0.046(13) Uiso 0.35 1 d P . . C244_1 C 1.0698(18) 0.1529(11) 0.6236(7) 0.049(6) Uiso 0.70 1 d P . . C744_1 C 1.031(4) 0.143(3) 0.6267(16) 0.053(16) Uiso 0.30 1 d P . . C245_1 C 1.1619(14) 0.1033(9) 0.6113(6) 0.104(7) Uani 1 1 d . . . C246_1 C 1.2363(19) 0.0899(13) 0.6452(8) 0.091(8) Uiso 0.65 1 d P . . C746_1 C 1.148(4) 0.055(2) 0.6207(15) 0.076(14) Uiso 0.35 1 d P . . S27_1 S 0.5466(2) 0.33120(16) 0.42892(9) 0.0379(8) Uani 1 1 d . . . C271_1 C 0.6396(9) 0.2904(6) 0.3922(3) 0.042(3) Uani 1 1 d . . . H27A_1 H 0.7221 0.3028 0.3971 0.050 Uiso 1 1 calc R . . H27B_1 H 0.6331 0.2476 0.3960 0.050 Uiso 1 1 calc R . . C272_1 C 0.5990(9) 0.3035(6) 0.3476(3) 0.043(4) Uani 1 1 d . . . H27C_1 H 0.6083 0.3462 0.3441 0.051 Uiso 1 1 calc R . . H27D_1 H 0.5151 0.2932 0.3438 0.051 Uiso 1 1 calc R . . C273_1 C 0.6675(9) 0.2691(6) 0.3135(3) 0.041(3) Uani 1 1 d . . . H27E_1 H 0.7519 0.2757 0.3194 0.049 Uiso 1 1 calc R . . H27F_1 H 0.6509 0.2265 0.3151 0.049 Uiso 1 1 calc R . . C274_1 C 0.6381(8) 0.2866(6) 0.2689(3) 0.038(3) Uani 1 1 d . . . H27G_1 H 0.6535 0.3293 0.2672 0.045 Uiso 1 1 calc R . . H27H_1 H 0.5542 0.2790 0.2625 0.045 Uiso 1 1 calc R . . C275_1 C 0.7106(9) 0.2521(6) 0.2364(3) 0.046(4) Uani 1 1 d . . . H27I_1 H 0.6910 0.2096 0.2368 0.055 Uiso 1 1 calc R . . H27J_1 H 0.7945 0.2574 0.2440 0.055 Uiso 1 1 calc R . . C276_1 C 0.6877(10) 0.2727(6) 0.1916(4) 0.062(4) Uani 1 1 d . . . H27K_1 H 0.7336 0.2491 0.1719 0.093 Uiso 1 1 calc R . . H27L_1 H 0.7103 0.3143 0.1908 0.093 Uiso 1 1 calc R . . H27M_1 H 0.6047 0.2678 0.1841 0.093 Uiso 1 1 calc R . . S34_1 S 0.3126(2) 0.39311(16) 0.39189(9) 0.0386(9) Uani 1 1 d . . . C341_1 C 0.2908(8) 0.3970(5) 0.3350(3) 0.032(3) Uani 1 1 d . . . H34A_1 H 0.3262 0.3620 0.3210 0.038 Uiso 1 1 calc R . . H34B_1 H 0.2062 0.3952 0.3281 0.038 Uiso 1 1 calc R . . C342_1 C 0.3424(9) 0.4519(6) 0.3175(4) 0.045(4) Uani 1 1 d . . . H34C_1 H 0.4279 0.4520 0.3223 0.054 Uiso 1 1 calc R . . H34D_1 H 0.3120 0.4869 0.3331 0.054 Uiso 1 1 calc R . . C343_1 C 0.3157(8) 0.4582(6) 0.2693(3) 0.038(3) Uani 1 1 d . . . H34E_1 H 0.2302 0.4564 0.2643 0.045 Uiso 1 1 calc R . . H34F_1 H 0.3435 0.4975 0.2619 0.045 Uiso 1 1 calc R . . C344_1 C 0.3725(9) 0.4103(6) 0.2399(3) 0.046(4) Uani 1 1 d . . . H34G_1 H 0.4573 0.4097 0.2463 0.055 Uiso 1 1 calc R . . H34H_1 H 0.3395 0.3712 0.2453 0.055 Uiso 1 1 calc R . . C345_1 C 0.3526(9) 0.4214(6) 0.1930(3) 0.049(4) Uani 1 1 d . . . H34I_1 H 0.3842 0.4609 0.1879 0.059 Uiso 1 1 calc R . . H34J_1 H 0.2677 0.4215 0.1867 0.059 Uiso 1 1 calc R . . C346_1 C 0.4094(11) 0.3753(6) 0.1625(4) 0.074(5) Uani 1 1 d . . . H34K_1 H 0.3942 0.3857 0.1338 0.110 Uiso 1 1 calc R . . H34L_1 H 0.3762 0.3362 0.1663 0.110 Uiso 1 1 calc R . . H34M_1 H 0.4937 0.3750 0.1682 0.110 Uiso 1 1 calc R . . S37_1 S -0.0229(2) 0.60018(15) 0.46803(9) 0.0367(8) Uani 1 1 d . . . C371_1 C -0.1142(8) 0.6162(6) 0.4219(3) 0.043(4) Uani 1 1 d . . . H37A_1 H -0.0641 0.6266 0.3988 0.051 Uiso 1 1 calc R . . H37B_1 H -0.1617 0.5810 0.4124 0.051 Uiso 1 1 calc R . . C372_1 C -0.1950(8) 0.6682(5) 0.4337(3) 0.035(3) Uani 1 1 d . . . H37C_1 H -0.1477 0.7010 0.4472 0.042 Uiso 1 1 calc R . . H37D_1 H -0.2521 0.6555 0.4539 0.042 Uiso 1 1 calc R . . C373_1 C -0.2611(8) 0.6900(6) 0.3947(3) 0.045(4) Uani 1 1 d . . . H37E_1 H -0.3035 0.6562 0.3801 0.054 Uiso 1 1 calc R . . H37F_1 H -0.2037 0.7049 0.3754 0.054 Uiso 1 1 calc R . . C374_1 C -0.3500(8) 0.7398(6) 0.4055(3) 0.039(3) Uani 1 1 d . . . H37G_1 H -0.4077 0.7246 0.4246 0.046 Uiso 1 1 calc R . . H37H_1 H -0.3075 0.7732 0.4205 0.046 Uiso 1 1 calc R . . C375_1 C -0.4158(9) 0.7626(6) 0.3671(4) 0.051(4) Uani 1 1 d . . . H37I_1 H -0.4522 0.7287 0.3506 0.061 Uiso 1 1 calc R . . H37J_1 H -0.3590 0.7815 0.3493 0.061 Uiso 1 1 calc R . . C376_1 C -0.5130(9) 0.8082(6) 0.3791(4) 0.068(5) Uani 1 1 d . . . H37K_1 H -0.5512 0.8213 0.3537 0.102 Uiso 1 1 calc R . . H37L_1 H -0.4775 0.8423 0.3950 0.102 Uiso 1 1 calc R . . H37M_1 H -0.5709 0.7896 0.3960 0.102 Uiso 1 1 calc R . . Pb2_2 Pb 0.40610(3) 0.00474(2) 0.078092(13) 0.03312(14) Uani 1 1 d . . . N1_2 N 0.2054(6) 0.0194(4) 0.0964(3) 0.029(2) Uani 1 1 d . . . C2_2 C 0.1331(8) 0.0539(5) 0.0737(3) 0.029(3) Uani 1 1 d . . . C3_2 C 0.0560(8) 0.0916(5) 0.1002(3) 0.029(3) Uani 1 1 d . . . C4_2 C -0.0297(8) 0.1369(6) 0.0924(3) 0.038(3) Uani 1 1 d . . . C5_2 C -0.0825(8) 0.1625(6) 0.1289(4) 0.045(4) Uani 1 1 d . . . H5_2 H -0.1377 0.1926 0.1254 0.055 Uiso 1 1 calc R . . C6_2 C -0.0580(8) 0.1462(6) 0.1683(4) 0.042(4) Uani 1 1 d . . . H6_2 H -0.0966 0.1654 0.1908 0.051 Uiso 1 1 calc R . . C7_2 C 0.0246(8) 0.1008(6) 0.1770(3) 0.036(3) Uani 1 1 d . . . C8_2 C 0.0841(8) 0.0747(5) 0.1424(3) 0.033(3) Uani 1 1 d . . . C9_2 C 0.1760(7) 0.0294(5) 0.1395(3) 0.030(3) Uani 1 1 d . . . N10_2 N 0.2218(6) 0.0010(4) 0.1727(3) 0.030(2) Uani 1 1 d . . . N11_2 N 0.3651(6) -0.0600(4) 0.1346(3) 0.030(2) Uani 1 1 d . . . C12_2 C 0.3071(8) -0.0409(6) 0.1707(3) 0.035(3) Uani 1 1 d . . . C13_2 C 0.3487(7) -0.0745(5) 0.2058(3) 0.028(3) Uani 1 1 d . . . C14_2 C 0.3180(9) -0.0713(6) 0.2493(3) 0.037(3) Uani 1 1 d . . . C15_2 C 0.3804(9) -0.1097(6) 0.2749(4) 0.043(3) Uani 1 1 d . . . H15_2 H 0.3650 -0.1085 0.3037 0.052 Uiso 1 1 calc R . . C16_2 C 0.4654(9) -0.1503(5) 0.2593(4) 0.042(3) Uani 1 1 d . . . H16_2 H 0.5022 -0.1759 0.2777 0.050 Uiso 1 1 calc R . . C17_2 C 0.4955(8) -0.1529(5) 0.2165(3) 0.033(3) Uani 1 1 d . . . C18_2 C 0.4376(7) -0.1139(5) 0.1901(3) 0.029(3) Uani 1 1 d . . . C19_2 C 0.4464(7) -0.1046(5) 0.1451(3) 0.026(3) Uani 1 1 d . . . N20_2 N 0.5249(6) -0.1313(4) 0.1201(2) 0.027(2) Uani 1 1 d . . . N21_2 N 0.4478(6) -0.0960(4) 0.0533(3) 0.026(2) Uani 1 1 d . . . C22_2 C 0.5243(7) -0.1277(5) 0.0784(3) 0.033(3) Uani 1 1 d . . . C23_2 C 0.6114(8) -0.1580(5) 0.0502(3) 0.032(3) Uani 1 1 d . . . C24_2 C 0.7151(8) -0.1913(6) 0.0598(3) 0.034(3) Uani 1 1 d . . . C25_2 C 0.7796(8) -0.2110(5) 0.0247(3) 0.031(3) Uani 1 1 d . . . H25_2 H 0.8505 -0.2309 0.0292 0.038 Uiso 1 1 calc R . . C26_2 C 0.7422(8) -0.2022(5) -0.0164(3) 0.034(3) Uani 1 1 d . . . H26_2 H 0.7873 -0.2177 -0.0386 0.040 Uiso 1 1 calc R . . C27_2 C 0.6401(8) -0.1711(5) -0.0260(3) 0.032(3) Uani 1 1 d . . . C28_2 C 0.5775(8) -0.1466(5) 0.0088(3) 0.027(3) Uani 1 1 d . . . C29_2 C 0.4716(7) -0.1073(5) 0.0111(3) 0.025(3) Uani 1 1 d . . . N30_2 N 0.4172(6) -0.0842(4) -0.0230(2) 0.029(2) Uani 1 1 d . . . N31_2 N 0.2860(6) -0.0172(4) 0.0150(2) 0.029(2) Uani 1 1 d . . . C32_2 C 0.3291(8) -0.0460(5) -0.0207(3) 0.031(3) Uiso 1 1 d . . . C33_2 C 0.2673(7) -0.0254(5) -0.0583(3) 0.029(3) Uani 1 1 d . . . C34_2 C 0.2714(8) -0.0390(5) -0.1023(3) 0.032(3) Uani 1 1 d . . . C35_2 C 0.1963(8) -0.0072(5) -0.1290(3) 0.034(3) Uani 1 1 d . . . H35_2 H 0.2015 -0.0138 -0.1583 0.041 Uiso 1 1 calc R . . C36_2 C 0.1148(8) 0.0336(5) -0.1132(4) 0.039(3) Uani 1 1 d . . . H36_2 H 0.0667 0.0534 -0.1322 0.046 Uiso 1 1 calc R . . C37_2 C 0.1029(8) 0.0458(5) -0.0693(3) 0.032(3) Uani 1 1 d . . . C38_2 C 0.1821(7) 0.0160(5) -0.0420(3) 0.030(3) Uani 1 1 d . . . C39_2 C 0.1942(7) 0.0201(5) 0.0041(3) 0.026(3) Uani 1 1 d . . . N402_2 N 0.1321(6) 0.0557(4) 0.0304(3) 0.029(2) Uani 1 1 d . . . S4_2 S -0.0651(2) 0.15526(17) 0.04073(10) 0.0495(10) Uani 1 1 d . . . C41_2 C -0.2055(8) 0.1952(6) 0.0467(4) 0.047(4) Uani 1 1 d . . . H41A_2 H -0.2502 0.1916 0.0198 0.057 Uiso 1 1 calc R . . H41B_2 H -0.2523 0.1761 0.0676 0.057 Uiso 1 1 calc R . . C42_2 C -0.1883(9) 0.2615(6) 0.0603(4) 0.055(4) Uani 1 1 d . . . H42C_2 H -0.1486 0.2815 0.0380 0.066 Uiso 1 1 calc R . . H42D_2 H -0.1374 0.2654 0.0857 0.066 Uiso 1 1 calc R . . C43_2 C -0.3088(9) 0.2931(6) 0.0693(4) 0.052(4) Uani 1 1 d . . . H43E_2 H -0.3504 0.2707 0.0900 0.063 Uiso 1 1 calc R . . H43F_2 H -0.2914 0.3329 0.0823 0.063 Uiso 1 1 calc R . . C44_2 C -0.3915(8) 0.2992(6) 0.0312(4) 0.049(4) Uani 1 1 d . . . H44G_2 H -0.4112 0.2595 0.0184 0.059 Uiso 1 1 calc R . . H44H_2 H -0.3507 0.3213 0.0103 0.059 Uiso 1 1 calc R . . C45_2 C -0.5072(9) 0.3315(7) 0.0426(4) 0.063(5) Uani 1 1 d . . . H45I_2 H -0.5551 0.3061 0.0594 0.076 Uiso 1 1 calc R . . H45J_2 H -0.4880 0.3683 0.0596 0.076 Uiso 1 1 calc R . . C46_2 C -0.5766(9) 0.3462(7) 0.0040(4) 0.078(5) Uani 1 1 d . . . H46K_2 H -0.6475 0.3667 0.0121 0.117 Uiso 1 1 calc R . . H46L_2 H -0.5976 0.3098 -0.0125 0.117 Uiso 1 1 calc R . . H46M_2 H -0.5295 0.3716 -0.0127 0.117 Uiso 1 1 calc R . . S7_2 S 0.0515(2) 0.07608(16) 0.22811(9) 0.0451(9) Uani 1 1 d . . . C71_2 C -0.0471(8) 0.1215(6) 0.2615(3) 0.049(4) Uani 1 1 d . . . H71A_2 H -0.0280 0.1639 0.2602 0.059 Uiso 1 1 calc R . . H71B_2 H -0.1294 0.1146 0.2522 0.059 Uiso 1 1 calc R . . C72_2 C -0.0269(9) 0.1018(6) 0.3065(3) 0.042(3) Uani 1 1 d . . . H72C_2 H 0.0577 0.1038 0.3135 0.050 Uiso 1 1 calc R . . H72D_2 H -0.0528 0.0602 0.3074 0.050 Uiso 1 1 calc R . . C73_2 C -0.0922(8) 0.1399(6) 0.3402(3) 0.043(4) Uani 1 1 d . . . H73E_2 H -0.0689 0.1817 0.3386 0.051 Uiso 1 1 calc R . . H73F_2 H -0.1772 0.1365 0.3341 0.051 Uiso 1 1 calc R . . C74_2 C -0.0663(9) 0.1209(6) 0.3849(3) 0.041(3) Uani 1 1 d . . . H74G_2 H 0.0188 0.1236 0.3907 0.049 Uiso 1 1 calc R . . H74H_2 H -0.0909 0.0793 0.3865 0.049 Uiso 1 1 calc R . . C75_2 C -0.1289(9) 0.1591(6) 0.4189(3) 0.050(4) Uani 1 1 d . . . H75I_2 H -0.2142 0.1531 0.4150 0.060 Uiso 1 1 calc R . . H75J_2 H -0.1110 0.2012 0.4155 0.060 Uiso 1 1 calc R . . C76_2 C -0.0909(11) 0.1433(7) 0.4646(4) 0.085(6) Uani 1 1 d . . . H76K_2 H -0.1300 0.1694 0.4848 0.128 Uiso 1 1 calc R . . H76L_2 H -0.0063 0.1484 0.4684 0.128 Uiso 1 1 calc R . . H76M_2 H -0.1129 0.1024 0.4687 0.128 Uiso 1 1 calc R . . S14_2 S 0.2098(2) -0.02190(17) 0.26840(10) 0.0512(10) Uani 1 1 d . . . C141_2 C 0.1991(10) -0.0390(7) 0.3245(4) 0.055(4) Uani 1 1 d . . . C142_2 C 0.274(3) -0.0061(16) 0.3530(10) 0.050(9) Uiso 0.50 1 d P . . C642_2 C 0.313(2) -0.0023(16) 0.3520(9) 0.047(9) Uiso 0.50 1 d P . . C143_2 C 0.3045(17) -0.0181(10) 0.3987(7) 0.058(6) Uiso 0.65 1 d P . . C643_2 C 0.228(3) -0.023(2) 0.3987(12) 0.057(11) Uiso 0.35 1 d P . . C144_2 C 0.1955(16) 0.0129(10) 0.4190(7) 0.064(6) Uiso 0.70 1 d P . . C644_2 C 0.286(4) 0.011(2) 0.4354(15) 0.061(12) Uiso 0.30 1 d P . . C145_2 C 0.193(2) -0.0015(14) 0.4684(9) 0.083(9) Uiso 0.65 1 d P . . C645_2 C 0.250(5) 0.009(3) 0.4798(19) 0.093(18) Uiso 0.35 1 d P . . C146_2 C 0.290(3) 0.0307(18) 0.5056(12) 0.133(13) Uiso 0.60 1 d P . . C646_2 C 0.136(4) 0.032(3) 0.4875(18) 0.14(2) Uiso 0.40 1 d P . . S17_2 S 0.6031(2) -0.20308(16) 0.19665(9) 0.0414(9) Uani 1 1 d . . . C171_2 C 0.6573(9) -0.2385(5) 0.2432(3) 0.038(3) Uani 1 1 d . . . H17A_2 H 0.6886 -0.2082 0.2641 0.046 Uiso 1 1 calc R . . H17B_2 H 0.5925 -0.2597 0.2558 0.046 Uiso 1 1 calc R . . C172_2 C 0.7552(8) -0.2827(5) 0.2312(3) 0.035(3) Uani 1 1 d . . . H17C_2 H 0.8190 -0.2613 0.2183 0.043 Uiso 1 1 calc R . . H17D_2 H 0.7232 -0.3128 0.2103 0.043 Uiso 1 1 calc R . . C173_2 C 0.8064(8) -0.3144(5) 0.2696(3) 0.038(3) Uani 1 1 d . . . H17E_2 H 0.8404 -0.2843 0.2901 0.046 Uiso 1 1 calc R . . H17F_2 H 0.7419 -0.3345 0.2831 0.046 Uiso 1 1 calc R . . C174_2 C 0.9014(9) -0.3603(5) 0.2584(4) 0.040(3) Uani 1 1 d . . . H17G_2 H 0.8664 -0.3912 0.2387 0.047 Uiso 1 1 calc R . . H17H_2 H 0.9643 -0.3405 0.2439 0.047 Uiso 1 1 calc R . . C175_2 C 0.9551(9) -0.3898(6) 0.2959(4) 0.048(4) Uani 1 1 d . . . H17I_2 H 0.8925 -0.4109 0.3097 0.058 Uiso 1 1 calc R . . H17J_2 H 0.9867 -0.3586 0.3161 0.058 Uiso 1 1 calc R . . C176_2 C 1.0549(9) -0.4343(6) 0.2855(4) 0.063(4) Uani 1 1 d . . . H17K_2 H 1.0838 -0.4509 0.3112 0.095 Uiso 1 1 calc R . . H17L_2 H 1.1188 -0.4136 0.2727 0.095 Uiso 1 1 calc R . . H17M_2 H 1.0244 -0.4660 0.2661 0.095 Uiso 1 1 calc R . . S24_2 S 0.7601(2) -0.20034(16) 0.11217(9) 0.0429(9) Uani 1 1 d . . . C241_2 C 0.8770(9) -0.2560(6) 0.1082(4) 0.053(4) Uani 1 1 d . . . H24A_2 H 0.9320 -0.2446 0.0869 0.063 Uiso 1 1 calc R . . H24B_2 H 0.9207 -0.2556 0.1352 0.063 Uiso 1 1 calc R . . C242_2 C 0.8311(9) -0.3201(6) 0.0966(4) 0.050(4) Uani 1 1 d . . . H24C_2 H 0.7773 -0.3322 0.1181 0.060 Uiso 1 1 calc R . . H24D_2 H 0.7867 -0.3208 0.0698 0.060 Uiso 1 1 calc R . . C243_2 C 0.9322(10) -0.3650(6) 0.0931(4) 0.060(4) Uani 1 1 d . . . H24E_2 H 0.8987 -0.4028 0.0811 0.071 Uiso 1 1 calc R . . H24F_2 H 0.9873 -0.3506 0.0728 0.071 Uiso 1 1 calc R . . C244_2 C 1.0016(10) -0.3775(6) 0.1319(4) 0.055(4) Uani 1 1 d . . . H24G_2 H 0.9473 -0.3900 0.1532 0.067 Uiso 1 1 calc R . . H24H_2 H 1.0411 -0.3407 0.1431 0.067 Uiso 1 1 calc R . . C245_2 C 1.0947(12) -0.4259(7) 0.1251(5) 0.078(5) Uani 1 1 d . . . C246_2 C 1.142(2) -0.4457(13) 0.1728(8) 0.062(7) Uiso 0.60 1 d P . . C746_2 C 1.180(3) -0.439(2) 0.1585(13) 0.068(12) Uiso 0.40 1 d P . . S27_2 S 0.5879(2) -0.15912(16) -0.07800(9) 0.0391(9) Uani 1 1 d . . . C271_2 C 0.6931(8) -0.1951(6) -0.1142(3) 0.039(3) Uani 1 1 d . . . H27A_2 H 0.7732 -0.1799 -0.1076 0.047 Uiso 1 1 calc R . . H27B_2 H 0.6918 -0.2382 -0.1118 0.047 Uiso 1 1 calc R . . C272_2 C 0.6540(9) -0.1799(6) -0.1586(3) 0.044(4) Uani 1 1 d . . . H27C_2 H 0.5709 -0.1916 -0.1631 0.053 Uiso 1 1 calc R . . H27D_2 H 0.6595 -0.1367 -0.1603 0.053 Uiso 1 1 calc R . . C273_2 C 0.7238(9) -0.2092(6) -0.1944(3) 0.047(4) Uani 1 1 d . . . H27E_2 H 0.8075 -0.1991 -0.1898 0.057 Uiso 1 1 calc R . . H27F_2 H 0.7147 -0.2525 -0.1942 0.057 Uiso 1 1 calc R . . C274_2 C 0.6819(9) -0.1889(6) -0.2368(3) 0.046(4) Uani 1 1 d . . . H27G_2 H 0.6932 -0.1457 -0.2368 0.055 Uiso 1 1 calc R . . H27H_2 H 0.5973 -0.1974 -0.2403 0.055 Uiso 1 1 calc R . . C275_2 C 0.7440(10) -0.2177(7) -0.2748(4) 0.055(4) Uani 1 1 d . . . H27I_2 H 0.8290 -0.2103 -0.2712 0.066 Uiso 1 1 calc R . . H27J_2 H 0.7304 -0.2608 -0.2757 0.066 Uiso 1 1 calc R . . C276_2 C 0.7023(9) -0.1946(6) -0.3163(4) 0.056(4) Uani 1 1 d . . . H27K_2 H 0.7429 -0.2151 -0.3392 0.084 Uiso 1 1 calc R . . H27L_2 H 0.7191 -0.1523 -0.3163 0.084 Uiso 1 1 calc R . . H27M_2 H 0.6182 -0.2017 -0.3202 0.084 Uiso 1 1 calc R . . S34_2 S 0.3663(2) -0.09494(16) -0.12278(9) 0.0383(9) Uani 1 1 d . . . C341_2 C 0.3565(8) -0.0877(5) -0.1797(3) 0.034(3) Uani 1 1 d . . . H34A_2 H 0.3914 -0.1228 -0.1937 0.041 Uiso 1 1 calc R . . H34B_2 H 0.2731 -0.0874 -0.1886 0.041 Uiso 1 1 calc R . . C342_2 C 0.4166(8) -0.0323(6) -0.1950(3) 0.039(3) Uani 1 1 d . . . H34C_2 H 0.5020 -0.0373 -0.1927 0.047 Uiso 1 1 calc R . . H34D_2 H 0.3967 0.0019 -0.1763 0.047 Uiso 1 1 calc R . . C343_2 C 0.3840(8) -0.0182(6) -0.2404(3) 0.043(4) Uani 1 1 d . . . H34E_2 H 0.4168 0.0210 -0.2455 0.051 Uiso 1 1 calc R . . H34F_2 H 0.2982 -0.0159 -0.2432 0.051 Uiso 1 1 calc R . . C344_2 C 0.4272(9) -0.0636(6) -0.2749(3) 0.044(4) Uani 1 1 d . . . H34G_2 H 0.5132 -0.0659 -0.2728 0.053 Uiso 1 1 calc R . . H34H_2 H 0.3944 -0.1031 -0.2703 0.053 Uiso 1 1 calc R . . C345_2 C 0.3904(10) -0.0462(6) -0.3189(3) 0.047(4) Uani 1 1 d . . . H34I_2 H 0.4237 -0.0068 -0.3232 0.056 Uiso 1 1 calc R . . H34J_2 H 0.3045 -0.0433 -0.3206 0.056 Uiso 1 1 calc R . . C346_2 C 0.4299(10) -0.0904(6) -0.3548(4) 0.060(4) Uani 1 1 d . . . H34K_2 H 0.4034 -0.0766 -0.3817 0.091 Uiso 1 1 calc R . . H34L_2 H 0.3960 -0.1294 -0.3512 0.091 Uiso 1 1 calc R . . H34M_2 H 0.5151 -0.0927 -0.3540 0.091 Uiso 1 1 calc R . . S37_2 S -0.0033(2) 0.09581(15) -0.04841(9) 0.0390(8) Uani 1 1 d . . . C371_2 C -0.0762(8) 0.1268(5) -0.0942(3) 0.034(3) Uani 1 1 d . . . H37A_2 H -0.0183 0.1454 -0.1116 0.041 Uiso 1 1 calc R . . H37B_2 H -0.1188 0.0955 -0.1114 0.041 Uiso 1 1 calc R . . C372_2 C -0.1613(8) 0.1729(5) -0.0767(3) 0.039(3) Uani 1 1 d . . . H37C_2 H -0.1196 0.1994 -0.0555 0.047 Uiso 1 1 calc R . . H37D_2 H -0.2247 0.1526 -0.0627 0.047 Uiso 1 1 calc R . . C373_2 C -0.2161(8) 0.2109(5) -0.1116(3) 0.032(3) Uani 1 1 d . . . H37E_2 H -0.1528 0.2317 -0.1253 0.038 Uiso 1 1 calc R . . H37F_2 H -0.2567 0.1843 -0.1330 0.038 Uiso 1 1 calc R . . C374_2 C -0.3052(9) 0.2576(5) -0.0938(3) 0.042(3) Uani 1 1 d . . . H37G_2 H -0.3681 0.2368 -0.0799 0.050 Uiso 1 1 calc R . . H37H_2 H -0.2643 0.2842 -0.0725 0.050 Uiso 1 1 calc R . . C375_2 C -0.3595(10) 0.2945(6) -0.1272(4) 0.061(4) Uani 1 1 d . . . H37I_2 H -0.3976 0.2679 -0.1492 0.073 Uiso 1 1 calc R . . H37J_2 H -0.2970 0.3168 -0.1402 0.073 Uiso 1 1 calc R . . C376_2 C -0.4517(12) 0.3389(7) -0.1095(4) 0.098(6) Uani 1 1 d . . . H37K_2 H -0.4832 0.3617 -0.1320 0.147 Uiso 1 1 calc R . . H37L_2 H -0.4144 0.3657 -0.0879 0.147 Uiso 1 1 calc R . . H37M_2 H -0.5152 0.3170 -0.0974 0.147 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pb1_1 0.0372(2) 0.0327(4) 0.0307(3) 0.0031(2) -0.00210(16) 0.0051(2) N1_1 0.033(4) 0.061(9) 0.018(6) 0.001(5) 0.009(3) 0.025(5) C3_1 0.031(5) 0.042(11) 0.042(8) -0.004(6) -0.012(5) 0.005(5) C4_1 0.024(5) 0.038(11) 0.042(8) 0.003(6) 0.005(4) -0.001(5) C5_1 0.037(6) 0.019(10) 0.059(9) 0.007(6) -0.011(5) 0.009(5) C6_1 0.022(5) 0.061(12) 0.047(9) -0.015(7) 0.013(5) 0.013(6) C7_1 0.044(6) 0.035(11) 0.039(8) -0.003(6) -0.007(5) 0.001(6) C8_1 0.019(5) 0.017(10) 0.053(9) -0.008(6) 0.001(4) -0.007(5) C9_1 0.031(5) 0.019(10) 0.047(9) 0.007(6) 0.006(5) 0.007(5) N10_1 0.038(5) 0.016(8) 0.035(6) -0.006(4) 0.000(4) 0.002(4) N11_1 0.031(4) 0.036(8) 0.017(5) 0.006(4) -0.006(3) 0.003(4) C12_1 0.043(6) 0.034(11) 0.026(7) 0.000(6) 0.000(5) -0.001(6) C13_1 0.048(6) 0.019(10) 0.033(8) 0.004(6) -0.001(5) 0.004(6) C14_1 0.071(7) 0.054(12) 0.012(7) 0.001(6) 0.000(5) 0.017(7) C15_1 0.086(8) 0.046(12) 0.031(8) 0.009(7) 0.001(6) 0.028(8) C16_1 0.057(7) 0.047(11) 0.027(8) 0.018(6) -0.006(5) 0.022(6) C17_1 0.047(6) 0.035(11) 0.036(8) 0.002(6) -0.006(5) 0.010(6) C19_1 0.030(5) 0.010(8) 0.025(7) -0.008(5) -0.009(4) 0.011(5) N20_1 0.037(4) 0.035(8) 0.019(6) 0.004(4) -0.008(4) 0.004(4) N21_1 0.030(4) 0.038(8) 0.019(6) 0.007(4) 0.003(3) 0.013(4) C22_1 0.033(5) 0.011(9) 0.038(8) 0.001(5) -0.002(4) 0.001(5) C23_1 0.025(5) 0.042(11) 0.034(7) -0.009(6) 0.001(4) 0.005(5) C24_1 0.023(5) 0.018(10) 0.056(8) 0.003(6) -0.009(5) -0.004(5) C25_1 0.039(6) 0.035(11) 0.040(8) -0.005(6) 0.003(5) 0.013(6) C26_1 0.059(7) 0.034(11) 0.026(7) 0.002(6) 0.010(5) 0.012(6) C27_1 0.041(6) 0.031(10) 0.031(7) -0.001(6) 0.007(5) -0.008(6) C28_1 0.030(5) 0.023(9) 0.024(7) 0.012(5) 0.000(4) 0.006(5) C29_1 0.042(6) 0.025(10) 0.026(7) 0.005(5) -0.001(5) 0.010(5) N30_1 0.020(4) 0.014(7) 0.037(6) 0.007(4) 0.003(3) -0.006(4) N31_1 0.026(4) 0.040(8) 0.018(5) -0.006(4) 0.002(3) 0.002(4) C32_1 0.023(5) 0.040(10) 0.027(7) 0.010(5) 0.005(4) 0.004(5) C33_1 0.026(5) 0.027(10) 0.022(7) 0.002(5) -0.007(4) -0.010(5) C34_1 0.046(6) 0.020(9) 0.029(7) 0.006(5) 0.015(5) 0.014(5) C35_1 0.029(5) 0.026(10) 0.047(8) 0.001(6) -0.009(5) 0.003(5) C36_1 0.030(5) 0.044(11) 0.042(8) 0.009(6) -0.008(5) 0.017(6) C37_1 0.027(5) 0.048(11) 0.036(8) 0.009(6) -0.005(4) 0.011(5) C38_1 0.020(5) 0.025(10) 0.049(8) 0.005(6) 0.005(4) -0.004(5) C39_1 0.039(6) 0.033(11) 0.028(8) 0.000(6) -0.010(5) 0.003(6) N401_1 0.038(4) 0.014(7) 0.034(6) -0.004(4) -0.009(4) 0.004(4) S4_1 0.0465(15) 0.043(3) 0.044(2) 0.0050(16) 0.0009(13) 0.0187(16) C41_1 0.052(6) 0.044(12) 0.050(9) 0.012(7) -0.007(6) 0.020(7) C42_1 0.055(7) 0.045(12) 0.045(9) 0.006(7) -0.001(6) 0.011(7) C43_1 0.059(7) 0.031(11) 0.053(9) -0.006(7) -0.004(6) 0.024(7) C44_1 0.058(7) 0.067(13) 0.034(8) -0.002(7) 0.005(5) 0.011(7) C45_1 0.066(8) 0.083(15) 0.055(10) 0.013(8) 0.013(6) 0.031(8) C46_1 0.071(9) 0.15(2) 0.104(14) 0.052(13) 0.012(9) 0.045(10) S7_1 0.0517(16) 0.048(3) 0.039(2) -0.0045(17) 0.0049(13) 0.0128(16) C71_1 0.055(7) 0.040(11) 0.041(9) -0.019(7) -0.001(5) 0.015(6) C72_1 0.050(7) 0.057(13) 0.061(10) -0.010(8) 0.004(6) 0.010(7) C73_1 0.054(6) 0.035(11) 0.033(8) -0.010(6) 0.008(5) 0.008(6) C74_1 0.061(7) 0.031(11) 0.047(9) -0.002(7) 0.007(6) 0.005(7) C75_1 0.065(7) 0.054(13) 0.051(10) 0.002(8) 0.001(6) 0.002(7) C76_1 0.071(8) 0.074(14) 0.055(10) -0.005(9) 0.019(7) 0.022(8) S14_1 0.094(2) 0.065(4) 0.034(2) 0.0038(19) 0.0116(16) 0.043(2) C141_1 0.072(9) 0.085(17) 0.116(15) -0.043(12) 0.007(9) 0.026(10) C142_1 0.114(13) 0.053(17) 0.143(19) 0.016(13) 0.013(12) 0.012(12) C143_1 0.170(17) 0.17(2) 0.041(12) 0.031(12) -0.006(11) 0.055(16) C144_1 0.102(10) 0.071(15) 0.053(10) -0.005(9) 0.016(8) 0.011(9) S17_1 0.0506(15) 0.046(3) 0.0321(19) 0.0071(15) -0.0036(12) 0.0160(16) C171_1 0.052(6) 0.023(10) 0.035(8) 0.000(6) -0.008(5) 0.003(6) C172_1 0.050(6) 0.038(11) 0.033(8) 0.012(6) -0.003(5) 0.019(6) C173_1 0.050(6) 0.061(12) 0.030(8) 0.023(7) -0.004(5) 0.007(7) C174_1 0.046(6) 0.028(10) 0.036(8) 0.004(6) -0.003(5) 0.012(6) C175_1 0.067(7) 0.038(11) 0.035(8) 0.016(6) -0.002(6) 0.019(7) C176_1 0.063(7) 0.054(13) 0.063(10) -0.003(8) 0.005(6) 0.023(7) S24_1 0.0398(14) 0.045(3) 0.0331(19) 0.0025(15) -0.0028(12) 0.0165(15) C241_1 0.039(6) 0.054(12) 0.040(8) 0.011(6) -0.002(5) 0.033(6) C242_1 0.038(6) 0.008(10) 0.072(9) 0.000(6) -0.008(5) 0.004(6) C245_1 0.106(12) 0.076(18) 0.138(18) 0.058(13) 0.028(11) 0.049(12) S27_1 0.0507(15) 0.038(3) 0.0247(18) -0.0001(14) -0.0015(12) 0.0105(15) C271_1 0.058(7) 0.030(11) 0.037(8) -0.006(6) -0.004(5) 0.010(6) C272_1 0.055(6) 0.049(11) 0.022(7) -0.009(6) 0.007(5) 0.000(6) C273_1 0.053(6) 0.033(11) 0.036(8) -0.004(6) 0.008(5) 0.013(6) C274_1 0.045(6) 0.045(11) 0.022(7) -0.007(6) 0.006(5) 0.014(6) C275_1 0.068(7) 0.031(11) 0.036(8) -0.011(6) 0.001(6) 0.007(7) C276_1 0.097(9) 0.050(13) 0.042(9) 0.007(7) 0.010(7) 0.033(8) S34_1 0.0461(15) 0.040(3) 0.0297(19) 0.0008(15) -0.0072(12) 0.0066(15) C341_1 0.045(6) 0.021(10) 0.029(7) 0.001(5) -0.010(5) -0.007(6) C342_1 0.050(6) 0.042(12) 0.041(9) -0.007(7) -0.007(5) 0.002(6) C343_1 0.049(6) 0.033(11) 0.032(8) 0.003(6) -0.003(5) -0.001(6) C344_1 0.052(6) 0.043(12) 0.045(9) 0.006(7) 0.008(5) 0.015(6) C345_1 0.054(7) 0.064(13) 0.027(8) -0.011(7) -0.002(5) -0.004(7) C346_1 0.106(10) 0.058(14) 0.056(10) -0.013(9) 0.027(8) -0.017(9) S37_1 0.0394(14) 0.033(3) 0.0375(19) 0.0057(14) -0.0080(12) 0.0086(14) C371_1 0.038(6) 0.062(12) 0.029(7) 0.007(6) 0.001(5) 0.013(6) C372_1 0.033(5) 0.033(10) 0.040(8) 0.010(6) -0.006(4) 0.006(5) C373_1 0.044(6) 0.061(12) 0.031(8) 0.008(6) -0.012(5) 0.005(6) C374_1 0.032(5) 0.062(12) 0.024(7) 0.017(6) -0.002(4) 0.009(6) C375_1 0.049(6) 0.053(12) 0.051(9) 0.009(7) -0.009(5) 0.027(7) C376_1 0.049(7) 0.061(13) 0.096(12) 0.020(9) 0.001(6) 0.037(7) Pb2_2 0.0360(2) 0.0341(4) 0.0295(3) 0.0036(2) -0.00056(16) 0.0057(2) N1_2 0.034(4) 0.019(8) 0.037(6) 0.007(4) 0.006(4) 0.022(4) C2_2 0.030(5) 0.031(10) 0.027(7) 0.010(5) 0.006(4) 0.012(5) C3_2 0.030(5) 0.030(10) 0.028(7) 0.003(5) -0.013(4) -0.003(5) C4_2 0.031(5) 0.049(11) 0.035(8) 0.002(6) 0.000(5) 0.000(6) C5_2 0.038(6) 0.060(12) 0.040(9) 0.008(7) 0.011(5) 0.019(6) C6_2 0.045(6) 0.057(12) 0.025(8) -0.003(6) -0.003(5) 0.015(6) C7_2 0.026(5) 0.051(11) 0.031(7) -0.007(6) 0.004(4) 0.002(5) C8_2 0.049(6) 0.020(10) 0.030(8) -0.001(5) -0.004(5) 0.006(6) C9_2 0.025(5) 0.020(10) 0.043(8) -0.004(6) -0.005(4) 0.009(5) N10_2 0.018(4) 0.025(8) 0.045(6) -0.005(5) -0.006(4) -0.007(4) N11_2 0.038(5) 0.015(7) 0.039(6) 0.002(4) 0.004(4) 0.002(4) C12_2 0.024(5) 0.055(12) 0.028(7) 0.019(6) -0.002(4) -0.006(5) C13_2 0.028(5) 0.038(10) 0.018(7) 0.003(5) 0.004(4) -0.004(5) C14_2 0.058(6) 0.027(10) 0.029(8) 0.014(6) -0.009(5) 0.002(6) C15_2 0.062(7) 0.034(11) 0.034(8) -0.002(6) 0.004(5) 0.011(7) C16_2 0.060(7) 0.026(10) 0.040(8) 0.012(6) -0.017(6) 0.008(6) C17_2 0.035(5) 0.034(10) 0.028(7) -0.002(6) -0.007(4) -0.001(5) C18_2 0.029(5) 0.034(10) 0.024(7) -0.004(5) -0.005(4) -0.001(5) C19_2 0.012(4) 0.043(10) 0.024(7) 0.008(5) -0.003(4) 0.007(4) N20_2 0.026(4) 0.041(8) 0.014(5) -0.002(4) -0.001(3) 0.011(4) N21_2 0.026(4) 0.014(7) 0.036(6) -0.003(4) 0.002(3) -0.003(4) C22_2 0.025(5) 0.047(11) 0.027(7) -0.003(6) 0.001(4) 0.018(5) C23_2 0.034(5) 0.025(10) 0.035(8) -0.001(6) -0.001(4) 0.012(5) C24_2 0.030(5) 0.038(10) 0.033(7) 0.004(6) -0.002(4) 0.011(5) C25_2 0.040(5) 0.020(9) 0.034(8) -0.001(5) -0.008(5) 0.015(5) C26_2 0.040(5) 0.031(10) 0.029(7) -0.008(6) 0.006(5) 0.010(5) C27_2 0.046(6) 0.023(10) 0.026(7) 0.002(5) -0.011(5) 0.005(6) C28_2 0.033(5) 0.016(9) 0.031(7) 0.003(5) -0.005(4) -0.008(5) C29_2 0.029(5) 0.011(9) 0.036(8) -0.006(5) 0.005(4) -0.002(5) N30_2 0.029(4) 0.037(8) 0.023(6) 0.004(4) 0.005(3) 0.007(4) N31_2 0.041(5) 0.031(8) 0.014(5) -0.001(4) 0.000(3) 0.001(4) C33_2 0.014(5) 0.038(10) 0.037(8) 0.017(6) 0.000(4) 0.012(5) C34_2 0.032(5) 0.029(10) 0.035(8) 0.004(6) -0.010(4) 0.013(5) C35_2 0.052(6) 0.017(9) 0.033(7) -0.003(5) -0.003(5) 0.006(6) C36_2 0.045(6) 0.029(11) 0.041(8) 0.003(6) -0.006(5) -0.002(6) C37_2 0.050(6) 0.023(10) 0.023(7) -0.003(5) -0.007(5) -0.013(6) C38_2 0.023(5) 0.039(11) 0.028(7) 0.010(5) -0.008(4) -0.017(5) C39_2 0.027(5) 0.020(9) 0.029(7) 0.008(5) -0.010(4) 0.002(5) N402_2 0.038(5) 0.011(7) 0.039(6) -0.003(4) 0.005(4) -0.005(4) S4_2 0.0509(16) 0.060(3) 0.040(2) 0.0123(17) 0.0032(13) 0.0274(17) C41_2 0.032(6) 0.062(13) 0.048(9) 0.002(7) 0.010(5) -0.002(6) C42_2 0.040(6) 0.068(14) 0.055(9) -0.006(8) 0.003(5) -0.001(7) C43_2 0.048(7) 0.039(12) 0.070(10) 0.002(7) 0.007(6) 0.007(6) C44_2 0.040(6) 0.036(11) 0.069(10) 0.000(7) 0.003(6) 0.001(6) C45_2 0.042(7) 0.077(14) 0.071(11) -0.009(9) 0.011(6) 0.012(7) C46_2 0.045(7) 0.109(17) 0.085(12) 0.038(10) -0.008(7) 0.011(8) S7_2 0.0555(16) 0.049(3) 0.031(2) -0.0002(16) 0.0043(13) 0.0171(16) C71_2 0.043(6) 0.074(13) 0.029(8) 0.002(7) -0.001(5) 0.002(6) C72_2 0.051(6) 0.037(11) 0.037(8) -0.010(6) -0.002(5) 0.015(6) C73_2 0.041(6) 0.041(11) 0.045(8) -0.008(7) -0.003(5) 0.015(6) C74_2 0.057(6) 0.029(11) 0.037(8) -0.006(6) 0.004(5) 0.006(6) C75_2 0.067(7) 0.048(12) 0.036(8) -0.008(7) 0.012(6) 0.006(7) C76_2 0.100(10) 0.117(18) 0.038(10) -0.009(10) 0.006(8) 0.014(10) S14_2 0.0565(17) 0.064(3) 0.035(2) 0.0092(17) 0.0099(13) 0.0214(18) C141_2 0.070(7) 0.077(13) 0.022(8) 0.017(7) 0.014(6) 0.017(8) S17_2 0.0546(16) 0.041(3) 0.0301(19) 0.0092(15) -0.0032(12) 0.0166(16) C171_2 0.056(6) 0.021(10) 0.039(8) 0.004(6) 0.006(5) 0.012(6) C172_2 0.042(6) 0.033(10) 0.031(7) 0.002(6) -0.003(5) -0.009(6) C173_2 0.049(6) 0.028(10) 0.038(8) 0.007(6) -0.003(5) 0.004(6) C174_2 0.054(6) 0.014(10) 0.051(9) 0.008(6) -0.007(5) 0.000(6) C175_2 0.056(7) 0.034(12) 0.056(9) 0.018(7) 0.004(6) 0.001(7) C176_2 0.060(7) 0.040(12) 0.089(11) 0.002(8) -0.024(7) 0.029(7) S24_2 0.0451(15) 0.048(3) 0.036(2) 0.0020(16) -0.0034(12) 0.0186(15) C241_2 0.043(6) 0.070(13) 0.043(8) -0.013(7) 0.006(5) 0.011(7) C242_2 0.059(7) 0.053(13) 0.038(8) 0.004(7) -0.009(6) 0.013(7) C243_2 0.075(8) 0.032(12) 0.072(11) 0.000(8) -0.007(7) 0.023(8) C244_2 0.077(8) 0.032(12) 0.057(10) 0.001(7) -0.007(7) 0.013(7) C245_2 0.098(10) 0.045(14) 0.088(12) -0.007(9) -0.028(8) 0.045(9) S27_2 0.0461(15) 0.041(3) 0.0303(19) 0.0023(15) -0.0012(12) 0.0146(15) C271_2 0.045(6) 0.020(10) 0.053(9) 0.000(6) -0.003(5) 0.007(6) C272_2 0.058(6) 0.051(12) 0.024(7) -0.003(6) -0.006(5) 0.010(6) C273_2 0.061(7) 0.047(12) 0.031(8) -0.018(7) 0.014(5) -0.006(7) C274_2 0.052(6) 0.062(12) 0.022(8) -0.002(6) -0.001(5) 0.002(6) C275_2 0.064(7) 0.068(13) 0.032(8) -0.007(7) 0.008(6) 0.014(7) C276_2 0.062(7) 0.065(13) 0.042(9) 0.006(8) 0.006(6) 0.012(7) S34_2 0.0411(14) 0.047(3) 0.0265(18) -0.0020(15) -0.0047(11) 0.0065(14) C341_2 0.035(5) 0.022(10) 0.045(8) -0.007(6) -0.004(5) -0.003(5) C342_2 0.040(6) 0.035(11) 0.042(8) -0.005(6) 0.000(5) -0.007(6) C343_2 0.044(6) 0.054(12) 0.031(8) 0.001(6) 0.001(5) -0.009(6) C344_2 0.051(6) 0.048(12) 0.033(8) -0.009(7) 0.008(5) 0.001(6) C345_2 0.070(7) 0.034(12) 0.037(9) 0.011(7) -0.008(6) 0.003(7) C346_2 0.087(8) 0.066(13) 0.027(8) -0.011(7) 0.009(6) -0.015(8) S37_2 0.0456(15) 0.041(3) 0.0312(19) 0.0062(15) -0.0055(12) 0.0097(15) C371_2 0.033(5) 0.025(9) 0.044(8) 0.004(6) -0.006(4) 0.014(5) C372_2 0.042(6) 0.044(11) 0.032(7) 0.008(6) -0.007(5) 0.010(6) C373_2 0.041(5) 0.014(9) 0.040(8) 0.005(5) -0.010(5) -0.005(5) C374_2 0.055(6) 0.035(11) 0.035(8) 0.007(6) -0.004(5) 0.022(6) C375_2 0.075(8) 0.061(14) 0.047(9) 0.005(8) -0.014(6) 0.037(8) C376_2 0.121(11) 0.112(18) 0.065(11) 0.014(10) 0.009(9) 0.085(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pb1_1 N21_1 2.380(9) . ? Pb1_1 N31_1 2.406(7) . ? Pb1_1 N1_1 2.409(7) . ? Pb1_1 N11_1 2.427(8) . ? N1_1 C2_1 1.347(12) . ? N1_1 C9_1 1.394(13) . ? C2_1 N401_1 1.329(12) . ? C2_1 C3_1 1.471(14) . ? C3_1 C8_1 1.409(15) . ? C3_1 C4_1 1.427(15) . ? C4_1 C5_1 1.392(14) . ? C4_1 S4_1 1.744(11) . ? C5_1 C6_1 1.371(15) . ? C5_1 H5_1 0.9300 . ? C6_1 C7_1 1.424(15) . ? C6_1 H6_1 0.9300 . ? C7_1 C8_1 1.443(14) . ? C7_1 S7_1 1.743(12) . ? C8_1 C9_1 1.447(14) . ? C9_1 N10_1 1.359(13) . ? N10_1 C12_1 1.345(13) . ? N11_1 C19_1 1.368(11) . ? N11_1 C12_1 1.383(12) . ? C12_1 C13_1 1.476(15) . ? C13_1 C14_1 1.398(14) . ? C13_1 C18_1 1.413(14) . ? C14_1 C15_1 1.406(15) . ? C14_1 S14_1 1.748(11) . ? C15_1 C16_1 1.372(14) . ? C15_1 H15_1 0.9300 . ? C16_1 C17_1 1.430(14) . ? C16_1 H16_1 0.9300 . ? C17_1 C18_1 1.407(14) . ? C17_1 S17_1 1.750(11) . ? C18_1 C19_1 1.459(14) . ? C19_1 N20_1 1.361(11) . ? N20_1 C22_1 1.336(12) . ? N21_1 C29_1 1.383(12) . ? N21_1 C22_1 1.391(12) . ? C22_1 C23_1 1.495(13) . ? C23_1 C28_1 1.399(14) . ? C23_1 C24_1 1.413(13) . ? C24_1 C25_1 1.390(14) . ? C24_1 S24_1 1.764(11) . ? C25_1 C26_1 1.406(14) . ? C25_1 H25_1 0.9300 . ? C26_1 C27_1 1.403(14) . ? C26_1 H26_1 0.9300 . ? C27_1 C28_1 1.421(13) . ? C27_1 S27_1 1.746(11) . ? C28_1 C29_1 1.455(13) . ? C29_1 N30_1 1.342(12) . ? N30_1 C32_1 1.385(12) . ? N31_1 C32_1 1.336(12) . ? N31_1 C39_1 1.395(12) . ? C32_1 C33_1 1.463(13) . ? C33_1 C38_1 1.420(13) . ? C33_1 C34_1 1.430(14) . ? C34_1 C35_1 1.367(13) . ? C34_1 S34_1 1.794(10) . ? C35_1 C36_1 1.381(14) . ? C35_1 H35_1 0.9300 . ? C36_1 C37_1 1.394(14) . ? C36_1 H36_1 0.9300 . ? C37_1 C38_1 1.398(13) . ? C37_1 S37_1 1.751(11) . ? C38_1 C39_1 1.473(14) . ? C39_1 N401_1 1.338(12) . ? S4_1 C41_1 1.833(11) . ? C41_1 C42_1 1.512(14) . ? C41_1 H41A_1 0.9700 . ? C41_1 H41B_1 0.9700 . ? C42_1 C43_1 1.546(13) . ? C42_1 H42A_1 0.9700 . ? C42_1 H42B_1 0.9700 . ? C43_1 C44_1 1.501(14) . ? C43_1 H43A_1 0.9700 . ? C43_1 H43B_1 0.9700 . ? C44_1 C45_1 1.498(14) . ? C44_1 H44A_1 0.9700 . ? C44_1 H44B_1 0.9700 . ? C45_1 C46_1 1.530(16) . ? C45_1 H45A_1 0.9700 . ? C45_1 H45B_1 0.9700 . ? C46_1 H46A_1 0.9600 . ? C46_1 H46B_1 0.9600 . ? C46_1 H46C_1 0.9600 . ? S7_1 C71_1 1.819(10) . ? C71_1 C72_1 1.512(16) . ? C71_1 H71A_1 0.9700 . ? C71_1 H71B_1 0.9700 . ? C72_1 C73_1 1.516(13) . ? C72_1 H72A_1 0.9700 . ? C72_1 H72B_1 0.9700 . ? C73_1 C74_1 1.528(15) . ? C73_1 H73A_1 0.9700 . ? C73_1 H73B_1 0.9700 . ? C74_1 C75_1 1.523(14) . ? C74_1 H74A_1 0.9700 . ? C74_1 H74B_1 0.9700 . ? C75_1 C76_1 1.516(16) . ? C75_1 H75A_1 0.9700 . ? C75_1 H75B_1 0.9700 . ? C76_1 H76A_1 0.9600 . ? C76_1 H76B_1 0.9600 . ? C76_1 H76C_1 0.9600 . ? S14_1 C141_1 1.902(17) . ? C141_1 C142_1 1.426(19) . ? C141_1 H14A_1 0.9700 . ? C141_1 H14B_1 0.9700 . ? C142_1 C143_1 1.61(2) . ? C142_1 H14C_1 0.9700 . ? C142_1 H14D_1 0.9700 . ? C143_1 C144_1 1.499(18) . ? C143_1 H14E_1 0.9700 . ? C143_1 H14F_1 0.9700 . ? C144_1 C145_1 1.49(3) . ? C144_1 C645_1 1.71(4) . ? C145_1 C645_1 0.64(4) . ? C145_1 C646_1 1.49(8) . ? C145_1 C146_1 1.49(3) . ? C645_1 C646_1 1.28(8) . ? C645_1 C146_1 1.69(4) . ? C146_1 C646_1 1.00(7) . ? S17_1 C171_1 1.794(10) . ? C171_1 C172_1 1.533(13) . ? C171_1 H17A_1 0.9700 . ? C171_1 H17B_1 0.9700 . ? C172_1 C173_1 1.536(13) . ? C172_1 H17C_1 0.9700 . ? C172_1 H17D_1 0.9700 . ? C173_1 C174_1 1.517(13) . ? C173_1 H17E_1 0.9700 . ? C173_1 H17F_1 0.9700 . ? C174_1 C175_1 1.511(13) . ? C174_1 H17G_1 0.9700 . ? C174_1 H17H_1 0.9700 . ? C175_1 C176_1 1.521(13) . ? C175_1 H17I_1 0.9700 . ? C175_1 H17J_1 0.9700 . ? C176_1 H17K_1 0.9600 . ? C176_1 H17L_1 0.9600 . ? C176_1 H17M_1 0.9600 . ? S24_1 C241_1 1.831(10) . ? C241_1 C242_1 1.531(15) . ? C241_1 H24A_1 0.9700 . ? C241_1 H24B_1 0.9700 . ? C242_1 C743_1 1.53(5) . ? C242_1 C243_1 1.64(2) . ? C243_1 C744_1 1.39(5) . ? C243_1 C244_1 1.47(3) . ? C743_1 C744_1 1.48(7) . ? C743_1 C244_1 1.69(5) . ? C244_1 C245_1 1.57(3) . ? C744_1 C245_1 1.80(5) . ? C245_1 C746_1 1.15(5) . ? C245_1 C246_1 1.39(3) . ? C246_1 C746_1 1.43(5) . ? S27_1 C271_1 1.801(10) . ? C271_1 C272_1 1.511(15) . ? C271_1 H27A_1 0.9700 . ? C271_1 H27B_1 0.9700 . ? C272_1 C273_1 1.520(13) . ? C272_1 H27C_1 0.9700 . ? C272_1 H27D_1 0.9700 . ? C273_1 C274_1 1.511(15) . ? C273_1 H27E_1 0.9700 . ? C273_1 H27F_1 0.9700 . ? C274_1 C275_1 1.513(12) . ? C274_1 H27G_1 0.9700 . ? C274_1 H27H_1 0.9700 . ? C275_1 C276_1 1.527(16) . ? C275_1 H27I_1 0.9700 . ? C275_1 H27J_1 0.9700 . ? C276_1 H27K_1 0.9600 . ? C276_1 H27L_1 0.9600 . ? C276_1 H27M_1 0.9600 . ? S34_1 C341_1 1.813(10) . ? C341_1 C342_1 1.491(15) . ? C341_1 H34A_1 0.9700 . ? C341_1 H34B_1 0.9700 . ? C342_1 C343_1 1.554(15) . ? C342_1 H34C_1 0.9700 . ? C342_1 H34D_1 0.9700 . ? C343_1 C344_1 1.533(14) . ? C343_1 H34E_1 0.9700 . ? C343_1 H34F_1 0.9700 . ? C344_1 C345_1 1.523(15) . ? C344_1 H34G_1 0.9700 . ? C344_1 H34H_1 0.9700 . ? C345_1 C346_1 1.527(15) . ? C345_1 H34I_1 0.9700 . ? C345_1 H34J_1 0.9700 . ? C346_1 H34K_1 0.9600 . ? C346_1 H34L_1 0.9600 . ? C346_1 H34M_1 0.9600 . ? S37_1 C371_1 1.813(10) . ? C371_1 C372_1 1.519(13) . ? C371_1 H37A_1 0.9700 . ? C371_1 H37B_1 0.9700 . ? C372_1 C373_1 1.526(13) . ? C372_1 H37C_1 0.9700 . ? C372_1 H37D_1 0.9700 . ? C373_1 C374_1 1.535(14) . ? C373_1 H37E_1 0.9700 . ? C373_1 H37F_1 0.9700 . ? C374_1 C375_1 1.519(13) . ? C374_1 H37G_1 0.9700 . ? C374_1 H37H_1 0.9700 . ? C375_1 C376_1 1.546(14) . ? C375_1 H37I_1 0.9700 . ? C375_1 H37J_1 0.9700 . ? C376_1 H37K_1 0.9600 . ? C376_1 H37L_1 0.9600 . ? C376_1 H37M_1 0.9600 . ? Pb2_2 N1_2 2.370(7) . ? Pb2_2 N21_2 2.392(9) . ? Pb2_2 N31_2 2.393(8) . ? Pb2_2 N11_2 2.411(9) . ? N1_2 C2_2 1.348(12) . ? N1_2 C9_2 1.416(13) . ? C2_2 N402_2 1.368(12) . ? C2_2 C3_2 1.463(13) . ? C3_2 C8_2 1.431(14) . ? C3_2 C4_2 1.434(14) . ? C4_2 C5_2 1.407(14) . ? C4_2 S4_2 1.739(11) . ? C5_2 C6_2 1.338(15) . ? C5_2 H5_2 0.9300 . ? C6_2 C7_2 1.418(15) . ? C6_2 H6_2 0.9300 . ? C7_2 C8_2 1.401(13) . ? C7_2 S7_2 1.753(11) . ? C8_2 C9_2 1.457(14) . ? C9_2 N10_2 1.349(13) . ? N10_2 C12_2 1.350(13) . ? N11_2 C12_2 1.378(12) . ? N11_2 C19_2 1.408(12) . ? C12_2 C13_2 1.442(14) . ? C13_2 C18_2 1.422(13) . ? C13_2 C14_2 1.425(14) . ? C14_2 C15_2 1.394(14) . ? C14_2 S14_2 1.750(12) . ? C15_2 C16_2 1.407(14) . ? C15_2 H15_2 0.9300 . ? C16_2 C17_2 1.399(14) . ? C16_2 H16_2 0.9300 . ? C17_2 C18_2 1.394(14) . ? C17_2 S17_2 1.764(11) . ? C18_2 C19_2 1.452(14) . ? C19_2 N20_2 1.326(11) . ? N20_2 C22_2 1.322(12) . ? N21_2 C29_2 1.376(12) . ? N21_2 C22_2 1.382(12) . ? C22_2 C23_2 1.487(12) . ? C23_2 C28_2 1.390(14) . ? C23_2 C24_2 1.427(13) . ? C24_2 C25_2 1.396(13) . ? C24_2 S24_2 1.737(11) . ? C25_2 C26_2 1.378(14) . ? C25_2 H25_2 0.9300 . ? C26_2 C27_2 1.386(13) . ? C26_2 H26_2 0.9300 . ? C27_2 C28_2 1.409(13) . ? C27_2 S27_2 1.762(10) . ? C28_2 C29_2 1.491(13) . ? C29_2 N30_2 1.352(13) . ? N30_2 C32_2 1.318(12) . ? N31_2 C32_2 1.368(12) . ? N31_2 C39_2 1.384(12) . ? C32_2 C33_2 1.458(14) . ? C33_2 C34_2 1.406(14) . ? C33_2 C38_2 1.426(13) . ? C34_2 C35_2 1.403(13) . ? C34_2 S34_2 1.760(11) . ? C35_2 C36_2 1.384(13) . ? C35_2 H35_2 0.9300 . ? C36_2 C37_2 1.408(14) . ? C36_2 H36_2 0.9300 . ? C37_2 C38_2 1.419(14) . ? C37_2 S37_2 1.762(11) . ? C38_2 C39_2 1.455(14) . ? C39_2 N402_2 1.333(12) . ? S4_2 C41_2 1.834(10) . ? C41_2 C42_2 1.523(15) . ? C41_2 H41A_2 0.9700 . ? C41_2 H41B_2 0.9700 . ? C42_2 C43_2 1.563(13) . ? C42_2 H42C_2 0.9700 . ? C42_2 H42D_2 0.9700 . ? C43_2 C44_2 1.513(15) . ? C43_2 H43E_2 0.9700 . ? C43_2 H43F_2 0.9700 . ? C44_2 C45_2 1.539(13) . ? C44_2 H44G_2 0.9700 . ? C44_2 H44H_2 0.9700 . ? C45_2 C46_2 1.482(16) . ? C45_2 H45I_2 0.9700 . ? C45_2 H45J_2 0.9700 . ? C46_2 H46K_2 0.9600 . ? C46_2 H46L_2 0.9600 . ? C46_2 H46M_2 0.9600 . ? S7_2 C71_2 1.828(11) . ? C71_2 C72_2 1.522(15) . ? C71_2 H71A_2 0.9700 . ? C71_2 H71B_2 0.9700 . ? C72_2 C73_2 1.534(13) . ? C72_2 H72C_2 0.9700 . ? C72_2 H72D_2 0.9700 . ? C73_2 C74_2 1.516(15) . ? C73_2 H73E_2 0.9700 . ? C73_2 H73F_2 0.9700 . ? C74_2 C75_2 1.526(13) . ? C74_2 H74G_2 0.9700 . ? C74_2 H74H_2 0.9700 . ? C75_2 C76_2 1.551(17) . ? C75_2 H75I_2 0.9700 . ? C75_2 H75J_2 0.9700 . ? C76_2 H76K_2 0.9600 . ? C76_2 H76L_2 0.9600 . ? C76_2 H76M_2 0.9600 . ? S14_2 C141_2 1.841(12) . ? C141_2 C142_2 1.38(3) . ? C141_2 C642_2 1.70(3) . ? C142_2 C143_2 1.51(4) . ? C142_2 C643_2 1.61(5) . ? C642_2 C143_2 1.54(4) . ? C642_2 C643_2 1.85(5) . ? C143_2 C643_2 0.86(4) . ? C143_2 C644_2 1.31(5) . ? C143_2 C144_2 1.55(3) . ? C643_2 C144_2 1.07(4) . ? C643_2 C644_2 1.47(6) . ? C144_2 C644_2 1.13(4) . ? C144_2 C145_2 1.61(3) . ? C144_2 C645_2 2.00(7) . ? C644_2 C645_2 1.47(7) . ? C644_2 C145_2 1.54(5) . ? C145_2 C645_2 0.76(6) . ? C145_2 C646_2 1.15(5) . ? C145_2 C146_2 1.70(4) . ? C645_2 C146_2 1.01(6) . ? C645_2 C646_2 1.42(7) . ? C146_2 C646_2 1.82(6) . ? S17_2 C171_2 1.805(11) . ? C171_2 C172_2 1.531(13) . ? C171_2 H17A_2 0.9700 . ? C171_2 H17B_2 0.9700 . ? C172_2 C173_2 1.538(14) . ? C172_2 H17C_2 0.9700 . ? C172_2 H17D_2 0.9700 . ? C173_2 C174_2 1.526(13) . ? C173_2 H17E_2 0.9700 . ? C173_2 H17F_2 0.9700 . ? C174_2 C175_2 1.504(14) . ? C174_2 H17G_2 0.9700 . ? C174_2 H17H_2 0.9700 . ? C175_2 C176_2 1.540(14) . ? C175_2 H17I_2 0.9700 . ? C175_2 H17J_2 0.9700 . ? C176_2 H17K_2 0.9600 . ? C176_2 H17L_2 0.9600 . ? C176_2 H17M_2 0.9600 . ? S24_2 C241_2 1.824(11) . ? C241_2 C242_2 1.533(15) . ? C241_2 H24A_2 0.9700 . ? C241_2 H24B_2 0.9700 . ? C242_2 C243_2 1.528(14) . ? C242_2 H24C_2 0.9700 . ? C242_2 H24D_2 0.9700 . ? C243_2 C244_2 1.476(16) . ? C243_2 H24E_2 0.9700 . ? C243_2 H24F_2 0.9700 . ? C244_2 C245_2 1.525(16) . ? C244_2 H24G_2 0.9700 . ? C244_2 H24H_2 0.9700 . ? C245_2 C746_2 1.45(4) . ? C245_2 C246_2 1.67(3) . ? C246_2 C746_2 0.65(4) . ? S27_2 C271_2 1.829(10) . ? C271_2 C272_2 1.515(14) . ? C271_2 H27A_2 0.9700 . ? C271_2 H27B_2 0.9700 . ? C272_2 C273_2 1.515(13) . ? C272_2 H27C_2 0.9700 . ? C272_2 H27D_2 0.9700 . ? C273_2 C274_2 1.504(15) . ? C273_2 H27E_2 0.9700 . ? C273_2 H27F_2 0.9700 . ? C274_2 C275_2 1.520(13) . ? C274_2 H27G_2 0.9700 . ? C274_2 H27H_2 0.9700 . ? C275_2 C276_2 1.501(16) . ? C275_2 H27I_2 0.9700 . ? C275_2 H27J_2 0.9700 . ? C276_2 H27K_2 0.9600 . ? C276_2 H27L_2 0.9600 . ? C276_2 H27M_2 0.9600 . ? S34_2 C341_2 1.814(11) . ? C341_2 C342_2 1.510(14) . ? C341_2 H34A_2 0.9700 . ? C341_2 H34B_2 0.9700 . ? C342_2 C343_2 1.518(15) . ? C342_2 H34C_2 0.9700 . ? C342_2 H34D_2 0.9700 . ? C343_2 C344_2 1.537(14) . ? C343_2 H34E_2 0.9700 . ? C343_2 H34F_2 0.9700 . ? C344_2 C345_2 1.510(15) . ? C344_2 H34G_2 0.9700 . ? C344_2 H34H_2 0.9700 . ? C345_2 C346_2 1.538(14) . ? C345_2 H34I_2 0.9700 . ? C345_2 H34J_2 0.9700 . ? C346_2 H34K_2 0.9600 . ? C346_2 H34L_2 0.9600 . ? C346_2 H34M_2 0.9600 . ? S37_2 C371_2 1.817(10) . ? C371_2 C372_2 1.508(13) . ? C371_2 H37A_2 0.9700 . ? C371_2 H37B_2 0.9700 . ? C372_2 C373_2 1.549(13) . ? C372_2 H37C_2 0.9700 . ? C372_2 H37D_2 0.9700 . ? C373_2 C374_2 1.550(13) . ? C373_2 H37E_2 0.9700 . ? C373_2 H37F_2 0.9700 . ? C374_2 C375_2 1.498(14) . ? C374_2 H37G_2 0.9700 . ? C374_2 H37H_2 0.9700 . ? C375_2 C376_2 1.539(15) . ? C375_2 H37I_2 0.9700 . ? C375_2 H37J_2 0.9700 . ? C376_2 H37K_2 0.9600 . ? C376_2 H37L_2 0.9600 . ? C376_2 H37M_2 0.9600 . ? 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 N21_1 Pb1_1 N31_1 72.4(3) . . ? N21_1 Pb1_1 N1_1 112.5(3) . . ? N31_1 Pb1_1 N1_1 71.5(3) . . ? N21_1 Pb1_1 N11_1 71.7(3) . . ? N31_1 Pb1_1 N11_1 112.2(3) . . ? N1_1 Pb1_1 N11_1 72.2(3) . . ? C2_1 N1_1 C9_1 109.4(8) . . ? C2_1 N1_1 Pb1_1 118.6(7) . . ? C9_1 N1_1 Pb1_1 118.9(6) . . ? N401_1 C2_1 N1_1 127.7(10) . . ? N401_1 C2_1 C3_1 122.9(10) . . ? N1_1 C2_1 C3_1 109.3(9) . . ? C8_1 C3_1 C4_1 121.5(10) . . ? C8_1 C3_1 C2_1 105.6(10) . . ? C4_1 C3_1 C2_1 132.9(11) . . ? C5_1 C4_1 C3_1 115.3(10) . . ? C5_1 C4_1 S4_1 120.9(9) . . ? C3_1 C4_1 S4_1 123.8(8) . . ? C6_1 C5_1 C4_1 124.2(11) . . ? C6_1 C5_1 H5_1 117.9 . . ? C4_1 C5_1 H5_1 117.9 . . ? C5_1 C6_1 C7_1 122.5(10) . . ? C5_1 C6_1 H6_1 118.8 . . ? C7_1 C6_1 H6_1 118.8 . . ? C6_1 C7_1 C8_1 114.3(10) . . ? C6_1 C7_1 S7_1 125.0(9) . . ? C8_1 C7_1 S7_1 120.6(9) . . ? C3_1 C8_1 C7_1 121.9(10) . . ? C3_1 C8_1 C9_1 107.2(9) . . ? C7_1 C8_1 C9_1 130.8(11) . . ? N10_1 C9_1 N1_1 128.2(10) . . ? N10_1 C9_1 C8_1 123.4(10) . . ? N1_1 C9_1 C8_1 108.2(9) . . ? C12_1 N10_1 C9_1 124.3(9) . . ? C19_1 N11_1 C12_1 108.3(8) . . ? C19_1 N11_1 Pb1_1 119.3(6) . . ? C12_1 N11_1 Pb1_1 123.5(8) . . ? N10_1 C12_1 N11_1 126.2(10) . . ? N10_1 C12_1 C13_1 124.8(10) . . ? N11_1 C12_1 C13_1 109.0(9) . . ? C14_1 C13_1 C18_1 122.3(11) . . ? C14_1 C13_1 C12_1 131.5(11) . . ? C18_1 C13_1 C12_1 106.2(9) . . ? C13_1 C14_1 C15_1 114.5(11) . . ? C13_1 C14_1 S14_1 122.2(10) . . ? C15_1 C14_1 S14_1 123.3(9) . . ? C16_1 C15_1 C14_1 124.6(11) . . ? C16_1 C15_1 H15_1 117.7 . . ? C14_1 C15_1 H15_1 117.7 . . ? C15_1 C16_1 C17_1 121.0(11) . . ? C15_1 C16_1 H16_1 119.5 . . ? C17_1 C16_1 H16_1 119.5 . . ? C18_1 C17_1 C16_1 115.1(10) . . ? C18_1 C17_1 S17_1 121.6(9) . . ? C16_1 C17_1 S17_1 123.0(9) . . ? C17_1 C18_1 C13_1 122.2(10) . . ? C17_1 C18_1 C19_1 131.7(10) . . ? C13_1 C18_1 C19_1 106.1(9) . . ? N20_1 C19_1 N11_1 127.3(9) . . ? N20_1 C19_1 C18_1 122.4(9) . . ? N11_1 C19_1 C18_1 110.4(8) . . ? C22_1 N20_1 C19_1 123.6(8) . . ? C29_1 N21_1 C22_1 107.5(8) . . ? C29_1 N21_1 Pb1_1 120.9(7) . . ? C22_1 N21_1 Pb1_1 115.8(7) . . ? N20_1 C22_1 N21_1 126.9(9) . . ? N20_1 C22_1 C23_1 123.8(9) . . ? N21_1 C22_1 C23_1 109.3(9) . . ? C28_1 C23_1 C24_1 122.6(9) . . ? C28_1 C23_1 C22_1 105.2(9) . . ? C24_1 C23_1 C22_1 132.2(10) . . ? C25_1 C24_1 C23_1 116.5(10) . . ? C25_1 C24_1 S24_1 123.1(8) . . ? C23_1 C24_1 S24_1 120.3(8) . . ? C24_1 C25_1 C26_1 121.8(10) . . ? C24_1 C25_1 H25_1 119.1 . . ? C26_1 C25_1 H25_1 119.1 . . ? C27_1 C26_1 C25_1 121.6(10) . . ? C27_1 C26_1 H26_1 119.2 . . ? C25_1 C26_1 H26_1 119.2 . . ? C26_1 C27_1 C28_1 117.1(10) . . ? C26_1 C27_1 S27_1 123.1(8) . . ? C28_1 C27_1 S27_1 119.8(8) . . ? C23_1 C28_1 C27_1 120.2(9) . . ? C23_1 C28_1 C29_1 107.7(9) . . ? C27_1 C28_1 C29_1 132.0(9) . . ? N30_1 C29_1 N21_1 125.6(9) . . ? N30_1 C29_1 C28_1 124.4(9) . . ? N21_1 C29_1 C28_1 110.0(8) . . ? C29_1 N30_1 C32_1 123.9(9) . . ? C32_1 N31_1 C39_1 109.2(8) . . ? C32_1 N31_1 Pb1_1 124.0(6) . . ? C39_1 N31_1 Pb1_1 121.6(7) . . ? N31_1 C32_1 N30_1 127.8(9) . . ? N31_1 C32_1 C33_1 110.4(9) . . ? N30_1 C32_1 C33_1 121.8(9) . . ? C38_1 C33_1 C34_1 118.5(9) . . ? C38_1 C33_1 C32_1 106.2(9) . . ? C34_1 C33_1 C32_1 135.2(10) . . ? C35_1 C34_1 C33_1 118.0(9) . . ? C35_1 C34_1 S34_1 121.9(9) . . ? C33_1 C34_1 S34_1 119.9(8) . . ? C34_1 C35_1 C36_1 121.6(10) . . ? C34_1 C35_1 H35_1 119.2 . . ? C36_1 C35_1 H35_1 119.2 . . ? C35_1 C36_1 C37_1 123.4(9) . . ? C35_1 C36_1 H36_1 118.3 . . ? C37_1 C36_1 H36_1 118.3 . . ? C36_1 C37_1 C38_1 115.0(9) . . ? C36_1 C37_1 S37_1 122.6(7) . . ? C38_1 C37_1 S37_1 122.3(9) . . ? C37_1 C38_1 C33_1 123.1(10) . . ? C37_1 C38_1 C39_1 130.9(10) . . ? C33_1 C38_1 C39_1 105.7(9) . . ? N401_1 C39_1 N31_1 126.7(9) . . ? N401_1 C39_1 C38_1 124.8(10) . . ? N31_1 C39_1 C38_1 108.4(9) . . ? C39_1 N401_1 C2_1 123.8(10) . . ? C4_1 S4_1 C41_1 100.8(5) . . ? C42_1 C41_1 S4_1 112.5(8) . . ? C42_1 C41_1 H41A_1 109.1 . . ? S4_1 C41_1 H41A_1 109.1 . . ? C42_1 C41_1 H41B_1 109.1 . . ? S4_1 C41_1 H41B_1 109.1 . . ? H41A_1 C41_1 H41B_1 107.8 . . ? C41_1 C42_1 C43_1 109.7(9) . . ? C41_1 C42_1 H42A_1 109.7 . . ? C43_1 C42_1 H42A_1 109.7 . . ? C41_1 C42_1 H42B_1 109.7 . . ? C43_1 C42_1 H42B_1 109.7 . . ? H42A_1 C42_1 H42B_1 108.2 . . ? C44_1 C43_1 C42_1 113.3(9) . . ? C44_1 C43_1 H43A_1 108.9 . . ? C42_1 C43_1 H43A_1 108.9 . . ? C44_1 C43_1 H43B_1 108.9 . . ? C42_1 C43_1 H43B_1 108.9 . . ? H43A_1 C43_1 H43B_1 107.7 . . ? C45_1 C44_1 C43_1 112.7(10) . . ? C45_1 C44_1 H44A_1 109.1 . . ? C43_1 C44_1 H44A_1 109.1 . . ? C45_1 C44_1 H44B_1 109.1 . . ? C43_1 C44_1 H44B_1 109.1 . . ? H44A_1 C44_1 H44B_1 107.8 . . ? C44_1 C45_1 C46_1 112.7(11) . . ? C44_1 C45_1 H45A_1 109.0 . . ? C46_1 C45_1 H45A_1 109.0 . . ? C44_1 C45_1 H45B_1 109.0 . . ? C46_1 C45_1 H45B_1 109.0 . . ? H45A_1 C45_1 H45B_1 107.8 . . ? C45_1 C46_1 H46A_1 109.5 . . ? C45_1 C46_1 H46B_1 109.5 . . ? H46A_1 C46_1 H46B_1 109.5 . . ? C45_1 C46_1 H46C_1 109.5 . . ? H46A_1 C46_1 H46C_1 109.5 . . ? H46B_1 C46_1 H46C_1 109.5 . . ? C7_1 S7_1 C71_1 103.4(6) . . ? C72_1 C71_1 S7_1 107.7(8) . . ? C72_1 C71_1 H71A_1 110.2 . . ? S7_1 C71_1 H71A_1 110.2 . . ? C72_1 C71_1 H71B_1 110.2 . . ? S7_1 C71_1 H71B_1 110.2 . . ? H71A_1 C71_1 H71B_1 108.5 . . ? C71_1 C72_1 C73_1 113.5(10) . . ? C71_1 C72_1 H72A_1 108.9 . . ? C73_1 C72_1 H72A_1 108.9 . . ? C71_1 C72_1 H72B_1 108.9 . . ? C73_1 C72_1 H72B_1 108.9 . . ? H72A_1 C72_1 H72B_1 107.7 . . ? C72_1 C73_1 C74_1 110.9(10) . . ? C72_1 C73_1 H73A_1 109.5 . . ? C74_1 C73_1 H73A_1 109.5 . . ? C72_1 C73_1 H73B_1 109.5 . . ? C74_1 C73_1 H73B_1 109.5 . . ? H73A_1 C73_1 H73B_1 108.1 . . ? C75_1 C74_1 C73_1 111.9(10) . . ? C75_1 C74_1 H74A_1 109.2 . . ? C73_1 C74_1 H74A_1 109.2 . . ? C75_1 C74_1 H74B_1 109.2 . . ? C73_1 C74_1 H74B_1 109.2 . . ? H74A_1 C74_1 H74B_1 107.9 . . ? C76_1 C75_1 C74_1 112.1(11) . . ? C76_1 C75_1 H75A_1 109.2 . . ? C74_1 C75_1 H75A_1 109.2 . . ? C76_1 C75_1 H75B_1 109.2 . . ? C74_1 C75_1 H75B_1 109.2 . . ? H75A_1 C75_1 H75B_1 107.9 . . ? C75_1 C76_1 H76A_1 109.5 . . ? C75_1 C76_1 H76B_1 109.5 . . ? H76A_1 C76_1 H76B_1 109.5 . . ? C75_1 C76_1 H76C_1 109.5 . . ? H76A_1 C76_1 H76C_1 109.5 . . ? H76B_1 C76_1 H76C_1 109.5 . . ? C14_1 S14_1 C141_1 104.5(6) . . ? C142_1 C141_1 S14_1 109.6(13) . . ? C142_1 C141_1 H14A_1 109.8 . . ? S14_1 C141_1 H14A_1 109.8 . . ? C142_1 C141_1 H14B_1 109.8 . . ? S14_1 C141_1 H14B_1 109.8 . . ? H14A_1 C141_1 H14B_1 108.2 . . ? C141_1 C142_1 C143_1 107.4(15) . . ? C141_1 C142_1 H14C_1 110.2 . . ? C143_1 C142_1 H14C_1 110.2 . . ? C141_1 C142_1 H14D_1 110.2 . . ? C143_1 C142_1 H14D_1 110.2 . . ? H14C_1 C142_1 H14D_1 108.5 . . ? C144_1 C143_1 C142_1 113.7(15) . . ? C144_1 C143_1 H14E_1 108.8 . . ? C142_1 C143_1 H14E_1 108.8 . . ? C144_1 C143_1 H14F_1 108.8 . . ? C142_1 C143_1 H14F_1 108.8 . . ? H14E_1 C143_1 H14F_1 107.7 . . ? C145_1 C144_1 C143_1 111.7(17) . . ? C145_1 C144_1 C645_1 21.8(13) . . ? C143_1 C144_1 C645_1 102.4(15) . . ? C645_1 C145_1 C646_1 59(5) . . ? C645_1 C145_1 C146_1 97(5) . . ? C646_1 C145_1 C146_1 40(3) . . ? C645_1 C145_1 C144_1 99(5) . . ? C646_1 C145_1 C144_1 125(4) . . ? C146_1 C145_1 C144_1 115(2) . . ? C145_1 C645_1 C646_1 96(5) . . ? C145_1 C645_1 C146_1 60(4) . . ? C646_1 C645_1 C146_1 36(3) . . ? C145_1 C645_1 C144_1 60(4) . . ? C646_1 C645_1 C144_1 124(4) . . ? C146_1 C645_1 C144_1 95.3(19) . . ? C646_1 C146_1 C145_1 70(5) . . ? C646_1 C146_1 C645_1 49(5) . . ? C145_1 C146_1 C645_1 22.2(15) . . ? C146_1 C646_1 C645_1 95(7) . . ? C146_1 C646_1 C145_1 70(5) . . ? C645_1 C646_1 C145_1 26(2) . . ? C17_1 S17_1 C171_1 103.9(5) . . ? C172_1 C171_1 S17_1 108.1(7) . . ? C172_1 C171_1 H17A_1 110.1 . . ? S17_1 C171_1 H17A_1 110.1 . . ? C172_1 C171_1 H17B_1 110.1 . . ? S17_1 C171_1 H17B_1 110.1 . . ? H17A_1 C171_1 H17B_1 108.4 . . ? C171_1 C172_1 C173_1 112.6(9) . . ? C171_1 C172_1 H17C_1 109.1 . . ? C173_1 C172_1 H17C_1 109.1 . . ? C171_1 C172_1 H17D_1 109.1 . . ? C173_1 C172_1 H17D_1 109.1 . . ? H17C_1 C172_1 H17D_1 107.8 . . ? C174_1 C173_1 C172_1 113.2(9) . . ? C174_1 C173_1 H17E_1 108.9 . . ? C172_1 C173_1 H17E_1 108.9 . . ? C174_1 C173_1 H17F_1 108.9 . . ? C172_1 C173_1 H17F_1 108.9 . . ? H17E_1 C173_1 H17F_1 107.7 . . ? C175_1 C174_1 C173_1 114.9(9) . . ? C175_1 C174_1 H17G_1 108.5 . . ? C173_1 C174_1 H17G_1 108.5 . . ? C175_1 C174_1 H17H_1 108.5 . . ? C173_1 C174_1 H17H_1 108.5 . . ? H17G_1 C174_1 H17H_1 107.5 . . ? C174_1 C175_1 C176_1 114.3(10) . . ? C174_1 C175_1 H17I_1 108.7 . . ? C176_1 C175_1 H17I_1 108.7 . . ? C174_1 C175_1 H17J_1 108.7 . . ? C176_1 C175_1 H17J_1 108.7 . . ? H17I_1 C175_1 H17J_1 107.6 . . ? C175_1 C176_1 H17K_1 109.5 . . ? C175_1 C176_1 H17L_1 109.5 . . ? H17K_1 C176_1 H17L_1 109.5 . . ? C175_1 C176_1 H17M_1 109.5 . . ? H17K_1 C176_1 H17M_1 109.5 . . ? H17L_1 C176_1 H17M_1 109.5 . . ? C24_1 S24_1 C241_1 102.5(5) . . ? C242_1 C241_1 S24_1 115.1(7) . . ? C242_1 C241_1 H24A_1 108.5 . . ? S24_1 C241_1 H24A_1 108.5 . . ? C242_1 C241_1 H24B_1 108.5 . . ? S24_1 C241_1 H24B_1 108.5 . . ? H24A_1 C241_1 H24B_1 107.5 . . ? C241_1 C242_1 C743_1 121.3(18) . . ? C241_1 C242_1 C243_1 105.1(11) . . ? C743_1 C242_1 C243_1 16.2(19) . . ? C744_1 C243_1 C244_1 20(2) . . ? C744_1 C243_1 C242_1 103(2) . . ? C244_1 C243_1 C242_1 113.3(18) . . ? C744_1 C743_1 C242_1 104(4) . . ? C744_1 C743_1 C244_1 16(2) . . ? C242_1 C743_1 C244_1 107(3) . . ? C243_1 C244_1 C245_1 108.1(19) . . ? C243_1 C244_1 C743_1 14.7(19) . . ? C245_1 C244_1 C743_1 108(2) . . ? C243_1 C744_1 C743_1 18(2) . . ? C243_1 C744_1 C245_1 100(3) . . ? C743_1 C744_1 C245_1 107(4) . . ? C746_1 C245_1 C246_1 68(3) . . ? C746_1 C245_1 C244_1 121(3) . . ? C246_1 C245_1 C244_1 113(2) . . ? C746_1 C245_1 C744_1 106(3) . . ? C246_1 C245_1 C744_1 114(2) . . ? C244_1 C245_1 C744_1 15(2) . . ? C245_1 C246_1 C746_1 48(2) . . ? C245_1 C746_1 C246_1 64(3) . . ? C27_1 S27_1 C271_1 105.2(5) . . ? C272_1 C271_1 S27_1 108.1(7) . . ? C272_1 C271_1 H27A_1 110.1 . . ? S27_1 C271_1 H27A_1 110.1 . . ? C272_1 C271_1 H27B_1 110.1 . . ? S27_1 C271_1 H27B_1 110.1 . . ? H27A_1 C271_1 H27B_1 108.4 . . ? C271_1 C272_1 C273_1 113.0(9) . . ? C271_1 C272_1 H27C_1 109.0 . . ? C273_1 C272_1 H27C_1 109.0 . . ? C271_1 C272_1 H27D_1 109.0 . . ? C273_1 C272_1 H27D_1 109.0 . . ? H27C_1 C272_1 H27D_1 107.8 . . ? C274_1 C273_1 C272_1 114.0(9) . . ? C274_1 C273_1 H27E_1 108.8 . . ? C272_1 C273_1 H27E_1 108.8 . . ? C274_1 C273_1 H27F_1 108.8 . . ? C272_1 C273_1 H27F_1 108.8 . . ? H27E_1 C273_1 H27F_1 107.7 . . ? C273_1 C274_1 C275_1 111.8(9) . . ? C273_1 C274_1 H27G_1 109.3 . . ? C275_1 C274_1 H27G_1 109.3 . . ? C273_1 C274_1 H27H_1 109.3 . . ? C275_1 C274_1 H27H_1 109.3 . . ? H27G_1 C274_1 H27H_1 107.9 . . ? C274_1 C275_1 C276_1 112.0(10) . . ? C274_1 C275_1 H27I_1 109.2 . . ? C276_1 C275_1 H27I_1 109.2 . . ? C274_1 C275_1 H27J_1 109.2 . . ? C276_1 C275_1 H27J_1 109.2 . . ? H27I_1 C275_1 H27J_1 107.9 . . ? C275_1 C276_1 H27K_1 109.5 . . ? C275_1 C276_1 H27L_1 109.5 . . ? H27K_1 C276_1 H27L_1 109.5 . . ? C275_1 C276_1 H27M_1 109.5 . . ? H27K_1 C276_1 H27M_1 109.5 . . ? H27L_1 C276_1 H27M_1 109.5 . . ? C34_1 S34_1 C341_1 102.5(5) . . ? C342_1 C341_1 S34_1 114.5(8) . . ? C342_1 C341_1 H34A_1 108.6 . . ? S34_1 C341_1 H34A_1 108.6 . . ? C342_1 C341_1 H34B_1 108.6 . . ? S34_1 C341_1 H34B_1 108.6 . . ? H34A_1 C341_1 H34B_1 107.6 . . ? C341_1 C342_1 C343_1 114.9(9) . . ? C341_1 C342_1 H34C_1 108.5 . . ? C343_1 C342_1 H34C_1 108.5 . . ? C341_1 C342_1 H34D_1 108.5 . . ? C343_1 C342_1 H34D_1 108.5 . . ? H34C_1 C342_1 H34D_1 107.5 . . ? C344_1 C343_1 C342_1 114.8(10) . . ? C344_1 C343_1 H34E_1 108.6 . . ? C342_1 C343_1 H34E_1 108.6 . . ? C344_1 C343_1 H34F_1 108.6 . . ? C342_1 C343_1 H34F_1 108.6 . . ? H34E_1 C343_1 H34F_1 107.6 . . ? C345_1 C344_1 C343_1 112.8(10) . . ? C345_1 C344_1 H34G_1 109.0 . . ? C343_1 C344_1 H34G_1 109.0 . . ? C345_1 C344_1 H34H_1 109.0 . . ? C343_1 C344_1 H34H_1 109.0 . . ? H34G_1 C344_1 H34H_1 107.8 . . ? C344_1 C345_1 C346_1 114.6(11) . . ? C344_1 C345_1 H34I_1 108.6 . . ? C346_1 C345_1 H34I_1 108.6 . . ? C344_1 C345_1 H34J_1 108.6 . . ? C346_1 C345_1 H34J_1 108.6 . . ? H34I_1 C345_1 H34J_1 107.6 . . ? C345_1 C346_1 H34K_1 109.5 . . ? C345_1 C346_1 H34L_1 109.5 . . ? H34K_1 C346_1 H34L_1 109.5 . . ? C345_1 C346_1 H34M_1 109.5 . . ? H34K_1 C346_1 H34M_1 109.5 . . ? H34L_1 C346_1 H34M_1 109.5 . . ? C37_1 S37_1 C371_1 102.3(5) . . ? C372_1 C371_1 S37_1 108.9(7) . . ? C372_1 C371_1 H37A_1 109.9 . . ? S37_1 C371_1 H37A_1 109.9 . . ? C372_1 C371_1 H37B_1 109.9 . . ? S37_1 C371_1 H37B_1 109.9 . . ? H37A_1 C371_1 H37B_1 108.3 . . ? C371_1 C372_1 C373_1 111.5(9) . . ? C371_1 C372_1 H37C_1 109.3 . . ? C373_1 C372_1 H37C_1 109.3 . . ? C371_1 C372_1 H37D_1 109.3 . . ? C373_1 C372_1 H37D_1 109.3 . . ? H37C_1 C372_1 H37D_1 108.0 . . ? C372_1 C373_1 C374_1 113.3(9) . . ? C372_1 C373_1 H37E_1 108.9 . . ? C374_1 C373_1 H37E_1 108.9 . . ? C372_1 C373_1 H37F_1 108.9 . . ? C374_1 C373_1 H37F_1 108.9 . . ? H37E_1 C373_1 H37F_1 107.7 . . ? C375_1 C374_1 C373_1 114.1(9) . . ? C375_1 C374_1 H37G_1 108.7 . . ? C373_1 C374_1 H37G_1 108.7 . . ? C375_1 C374_1 H37H_1 108.7 . . ? C373_1 C374_1 H37H_1 108.7 . . ? H37G_1 C374_1 H37H_1 107.6 . . ? C374_1 C375_1 C376_1 113.1(10) . . ? C374_1 C375_1 H37I_1 109.0 . . ? C376_1 C375_1 H37I_1 109.0 . . ? C374_1 C375_1 H37J_1 109.0 . . ? C376_1 C375_1 H37J_1 109.0 . . ? H37I_1 C375_1 H37J_1 107.8 . . ? C375_1 C376_1 H37K_1 109.5 . . ? C375_1 C376_1 H37L_1 109.5 . . ? H37K_1 C376_1 H37L_1 109.5 . . ? C375_1 C376_1 H37M_1 109.5 . . ? H37K_1 C376_1 H37M_1 109.5 . . ? H37L_1 C376_1 H37M_1 109.5 . . ? N1_2 Pb2_2 N21_2 113.9(3) . . ? N1_2 Pb2_2 N31_2 72.8(3) . . ? N21_2 Pb2_2 N31_2 72.9(3) . . ? N1_2 Pb2_2 N11_2 72.7(3) . . ? N21_2 Pb2_2 N11_2 72.2(3) . . ? N31_2 Pb2_2 N11_2 113.8(3) . . ? C2_2 N1_2 C9_2 106.9(8) . . ? C2_2 N1_2 Pb2_2 121.3(7) . . ? C9_2 N1_2 Pb2_2 120.0(6) . . ? N1_2 C2_2 N402_2 124.6(9) . . ? N1_2 C2_2 C3_2 113.0(9) . . ? N402_2 C2_2 C3_2 122.4(9) . . ? C8_2 C3_2 C4_2 121.5(9) . . ? C8_2 C3_2 C2_2 103.6(9) . . ? C4_2 C3_2 C2_2 134.9(10) . . ? C5_2 C4_2 C3_2 114.9(10) . . ? C5_2 C4_2 S4_2 124.5(9) . . ? C3_2 C4_2 S4_2 120.6(8) . . ? C6_2 C5_2 C4_2 123.9(11) . . ? C6_2 C5_2 H5_2 118.0 . . ? C4_2 C5_2 H5_2 118.1 . . ? C5_2 C6_2 C7_2 122.5(10) . . ? C5_2 C6_2 H6_2 118.7 . . ? C7_2 C6_2 H6_2 118.7 . . ? C8_2 C7_2 C6_2 116.8(10) . . ? C8_2 C7_2 S7_2 120.1(9) . . ? C6_2 C7_2 S7_2 123.0(8) . . ? C7_2 C8_2 C3_2 120.3(10) . . ? C7_2 C8_2 C9_2 132.0(10) . . ? C3_2 C8_2 C9_2 107.8(9) . . ? N10_2 C9_2 N1_2 126.5(9) . . ? N10_2 C9_2 C8_2 124.9(10) . . ? N1_2 C9_2 C8_2 108.6(9) . . ? C9_2 N10_2 C12_2 125.7(9) . . ? C12_2 N11_2 C19_2 108.7(8) . . ? C12_2 N11_2 Pb2_2 123.0(7) . . ? C19_2 N11_2 Pb2_2 120.2(6) . . ? N10_2 C12_2 N11_2 125.5(10) . . ? N10_2 C12_2 C13_2 125.3(10) . . ? N11_2 C12_2 C13_2 109.2(9) . . ? C18_2 C13_2 C14_2 121.7(10) . . ? C18_2 C13_2 C12_2 107.2(9) . . ? C14_2 C13_2 C12_2 131.0(11) . . ? C15_2 C14_2 C13_2 115.2(11) . . ? C15_2 C14_2 S14_2 123.5(9) . . ? C13_2 C14_2 S14_2 121.4(9) . . ? C14_2 C15_2 C16_2 123.3(11) . . ? C14_2 C15_2 H15_2 118.3 . . ? C16_2 C15_2 H15_2 118.3 . . ? C17_2 C16_2 C15_2 121.1(11) . . ? C17_2 C16_2 H16_2 119.5 . . ? C15_2 C16_2 H16_2 119.5 . . ? C18_2 C17_2 C16_2 117.4(10) . . ? C18_2 C17_2 S17_2 121.1(8) . . ? C16_2 C17_2 S17_2 121.5(9) . . ? C17_2 C18_2 C13_2 121.3(10) . . ? C17_2 C18_2 C19_2 132.1(10) . . ? C13_2 C18_2 C19_2 106.6(9) . . ? N20_2 C19_2 N11_2 127.5(9) . . ? N20_2 C19_2 C18_2 124.1(9) . . ? N11_2 C19_2 C18_2 108.2(8) . . ? C22_2 N20_2 C19_2 123.8(8) . . ? C29_2 N21_2 C22_2 110.2(8) . . ? C29_2 N21_2 Pb2_2 118.7(7) . . ? C22_2 N21_2 Pb2_2 116.8(7) . . ? N20_2 C22_2 N21_2 128.2(8) . . ? N20_2 C22_2 C23_2 124.0(9) . . ? N21_2 C22_2 C23_2 107.8(9) . . ? C28_2 C23_2 C24_2 122.0(9) . . ? C28_2 C23_2 C22_2 106.9(9) . . ? C24_2 C23_2 C22_2 131.1(10) . . ? C25_2 C24_2 C23_2 115.1(9) . . ? C25_2 C24_2 S24_2 124.0(7) . . ? C23_2 C24_2 S24_2 120.7(8) . . ? C26_2 C25_2 C24_2 122.5(9) . . ? C26_2 C25_2 H25_2 118.8 . . ? C24_2 C25_2 H25_2 118.8 . . ? C25_2 C26_2 C27_2 122.6(9) . . ? C25_2 C26_2 H26_2 118.7 . . ? C27_2 C26_2 H26_2 118.7 . . ? C26_2 C27_2 C28_2 116.4(9) . . ? C26_2 C27_2 S27_2 124.3(8) . . ? C28_2 C27_2 S27_2 119.2(8) . . ? C23_2 C28_2 C27_2 121.1(9) . . ? C23_2 C28_2 C29_2 107.2(9) . . ? C27_2 C28_2 C29_2 131.8(10) . . ? N30_2 C29_2 N21_2 127.9(9) . . ? N30_2 C29_2 C28_2 124.2(9) . . ? N21_2 C29_2 C28_2 107.7(9) . . ? C32_2 N30_2 C29_2 124.3(9) . . ? C32_2 N31_2 C39_2 110.1(8) . . ? C32_2 N31_2 Pb2_2 122.6(6) . . ? C39_2 N31_2 Pb2_2 120.8(7) . . ? N30_2 C32_2 N31_2 127.6(10) . . ? N30_2 C32_2 C33_2 122.6(9) . . ? N31_2 C32_2 C33_2 109.7(9) . . ? C34_2 C33_2 C38_2 119.8(9) . . ? C34_2 C33_2 C32_2 135.4(10) . . ? C38_2 C33_2 C32_2 104.7(9) . . ? C35_2 C34_2 C33_2 117.8(9) . . ? C35_2 C34_2 S34_2 121.6(8) . . ? C33_2 C34_2 S34_2 120.6(8) . . ? C36_2 C35_2 C34_2 122.3(10) . . ? C36_2 C35_2 H35_2 118.9 . . ? C34_2 C35_2 H35_2 118.9 . . ? C35_2 C36_2 C37_2 121.7(11) . . ? C35_2 C36_2 H36_2 119.2 . . ? C37_2 C36_2 H36_2 119.2 . . ? C36_2 C37_2 C38_2 116.5(10) . . ? C36_2 C37_2 S37_2 122.5(9) . . ? C38_2 C37_2 S37_2 120.9(8) . . ? C37_2 C38_2 C33_2 121.8(9) . . ? C37_2 C38_2 C39_2 129.7(10) . . ? C33_2 C38_2 C39_2 108.5(9) . . ? N402_2 C39_2 N31_2 127.0(9) . . ? N402_2 C39_2 C38_2 125.9(9) . . ? N31_2 C39_2 C38_2 107.0(9) . . ? C39_2 N402_2 C2_2 125.5(9) . . ? C4_2 S4_2 C41_2 102.9(5) . . ? C42_2 C41_2 S4_2 113.3(7) . . ? C42_2 C41_2 H41A_2 108.9 . . ? S4_2 C41_2 H41A_2 108.9 . . ? C42_2 C41_2 H41B_2 108.9 . . ? S4_2 C41_2 H41B_2 108.9 . . ? H41A_2 C41_2 H41B_2 107.7 . . ? C41_2 C42_2 C43_2 112.3(9) . . ? C41_2 C42_2 H42C_2 109.2 . . ? C43_2 C42_2 H42C_2 109.2 . . ? C41_2 C42_2 H42D_2 109.2 . . ? C43_2 C42_2 H42D_2 109.2 . . ? H42C_2 C42_2 H42D_2 107.9 . . ? C44_2 C43_2 C42_2 115.9(10) . . ? C44_2 C43_2 H43E_2 108.3 . . ? C42_2 C43_2 H43E_2 108.3 . . ? C44_2 C43_2 H43F_2 108.3 . . ? C42_2 C43_2 H43F_2 108.3 . . ? H43E_2 C43_2 H43F_2 107.4 . . ? C43_2 C44_2 C45_2 112.8(10) . . ? C43_2 C44_2 H44G_2 109.0 . . ? C45_2 C44_2 H44G_2 109.0 . . ? C43_2 C44_2 H44H_2 109.0 . . ? C45_2 C44_2 H44H_2 109.0 . . ? H44G_2 C44_2 H44H_2 107.8 . . ? C46_2 C45_2 C44_2 111.5(10) . . ? C46_2 C45_2 H45I_2 109.3 . . ? C44_2 C45_2 H45I_2 109.3 . . ? C46_2 C45_2 H45J_2 109.3 . . ? C44_2 C45_2 H45J_2 109.3 . . ? H45I_2 C45_2 H45J_2 108.0 . . ? C45_2 C46_2 H46K_2 109.5 . . ? C45_2 C46_2 H46L_2 109.5 . . ? H46K_2 C46_2 H46L_2 109.5 . . ? C45_2 C46_2 H46M_2 109.5 . . ? H46K_2 C46_2 H46M_2 109.5 . . ? H46L_2 C46_2 H46M_2 109.5 . . ? C7_2 S7_2 C71_2 103.9(5) . . ? C72_2 C71_2 S7_2 106.0(8) . . ? C72_2 C71_2 H71A_2 110.5 . . ? S7_2 C71_2 H71A_2 110.5 . . ? C72_2 C71_2 H71B_2 110.5 . . ? S7_2 C71_2 H71B_2 110.5 . . ? H71A_2 C71_2 H71B_2 108.7 . . ? C71_2 C72_2 C73_2 113.8(10) . . ? C71_2 C72_2 H72C_2 108.8 . . ? C73_2 C72_2 H72C_2 108.8 . . ? C71_2 C72_2 H72D_2 108.8 . . ? C73_2 C72_2 H72D_2 108.8 . . ? H72C_2 C72_2 H72D_2 107.7 . . ? C74_2 C73_2 C72_2 112.6(9) . . ? C74_2 C73_2 H73E_2 109.1 . . ? C72_2 C73_2 H73E_2 109.1 . . ? C74_2 C73_2 H73F_2 109.1 . . ? C72_2 C73_2 H73F_2 109.1 . . ? H73E_2 C73_2 H73F_2 107.8 . . ? C73_2 C74_2 C75_2 113.3(10) . . ? C73_2 C74_2 H74G_2 108.9 . . ? C75_2 C74_2 H74G_2 108.9 . . ? C73_2 C74_2 H74H_2 108.9 . . ? C75_2 C74_2 H74H_2 108.9 . . ? H74G_2 C74_2 H74H_2 107.7 . . ? C74_2 C75_2 C76_2 112.4(10) . . ? C74_2 C75_2 H75I_2 109.1 . . ? C76_2 C75_2 H75I_2 109.1 . . ? C74_2 C75_2 H75J_2 109.1 . . ? C76_2 C75_2 H75J_2 109.1 . . ? H75I_2 C75_2 H75J_2 107.9 . . ? C75_2 C76_2 H76K_2 109.5 . . ? C75_2 C76_2 H76L_2 109.5 . . ? H76K_2 C76_2 H76L_2 109.5 . . ? C75_2 C76_2 H76M_2 109.5 . . ? H76K_2 C76_2 H76M_2 109.5 . . ? H76L_2 C76_2 H76M_2 109.5 . . ? C14_2 S14_2 C141_2 103.5(6) . . ? C142_2 C141_2 C642_2 12.0(19) . . ? C142_2 C141_2 S14_2 116.0(16) . . ? C642_2 C141_2 S14_2 107.7(12) . . ? C141_2 C142_2 C143_2 128(3) . . ? C141_2 C142_2 C643_2 104(3) . . ? C143_2 C142_2 C643_2 31.9(15) . . ? C143_2 C642_2 C141_2 107(2) . . ? C143_2 C642_2 C643_2 27.5(14) . . ? C141_2 C642_2 C643_2 83.2(19) . . ? C643_2 C143_2 C644_2 82(4) . . ? C643_2 C143_2 C142_2 80(4) . . ? C644_2 C143_2 C142_2 134(3) . . ? C643_2 C143_2 C642_2 97(4) . . ? C644_2 C143_2 C642_2 137(3) . . ? C142_2 C143_2 C642_2 16.9(17) . . ? C643_2 C143_2 C144_2 41(4) . . ? C644_2 C143_2 C144_2 45.6(19) . . ? C142_2 C143_2 C144_2 97.4(19) . . ? C642_2 C143_2 C144_2 109.9(19) . . ? C143_2 C643_2 C144_2 106(5) . . ? C143_2 C643_2 C644_2 62(3) . . ? C144_2 C643_2 C644_2 50(3) . . ? C143_2 C643_2 C142_2 68(3) . . ? C144_2 C643_2 C142_2 117(4) . . ? C644_2 C643_2 C142_2 115(4) . . ? C143_2 C643_2 C642_2 56(3) . . ? C144_2 C643_2 C642_2 117(4) . . ? C644_2 C643_2 C642_2 105(3) . . ? C142_2 C643_2 C642_2 12.5(16) . . ? C643_2 C144_2 C644_2 84(3) . . ? C643_2 C144_2 C143_2 32(2) . . ? C644_2 C144_2 C143_2 56(2) . . ? C643_2 C144_2 C145_2 114(3) . . ? C644_2 C144_2 C145_2 65(3) . . ? C143_2 C144_2 C145_2 109.0(18) . . ? C643_2 C144_2 C645_2 113(3) . . ? C644_2 C144_2 C645_2 46(3) . . ? C143_2 C144_2 C645_2 97(2) . . ? C145_2 C144_2 C645_2 20.7(18) . . ? C144_2 C644_2 C143_2 78(3) . . ? C144_2 C644_2 C643_2 46(2) . . ? C143_2 C644_2 C643_2 35(2) . . ? C144_2 C644_2 C645_2 100(4) . . ? C143_2 C644_2 C645_2 148(5) . . ? C643_2 C644_2 C645_2 125(5) . . ? C144_2 C644_2 C145_2 72(3) . . ? C143_2 C644_2 C145_2 129(4) . . ? C643_2 C644_2 C145_2 98(3) . . ? C645_2 C644_2 C145_2 29(3) . . ? C645_2 C145_2 C646_2 94(6) . . ? C645_2 C145_2 C644_2 71(6) . . ? C646_2 C145_2 C644_2 129(4) . . ? C645_2 C145_2 C144_2 110(6) . . ? C646_2 C145_2 C144_2 112(4) . . ? C644_2 C145_2 C144_2 42.1(18) . . ? C645_2 C145_2 C146_2 19(6) . . ? C646_2 C145_2 C146_2 76(3) . . ? C644_2 C145_2 C146_2 87(2) . . ? C144_2 C145_2 C146_2 123(2) . . ? C145_2 C645_2 C146_2 148(9) . . ? C145_2 C645_2 C646_2 54(5) . . ? C146_2 C645_2 C646_2 95(6) . . ? C145_2 C645_2 C644_2 80(6) . . ? C146_2 C645_2 C644_2 127(6) . . ? C646_2 C645_2 C644_2 114(5) . . ? C145_2 C645_2 C144_2 49(5) . . ? C146_2 C645_2 C144_2 147(6) . . ? C646_2 C645_2 C144_2 83(4) . . ? C644_2 C645_2 C144_2 34(2) . . ? C645_2 C146_2 C145_2 14(4) . . ? C645_2 C146_2 C646_2 51(4) . . ? C145_2 C146_2 C646_2 38.0(19) . . ? C145_2 C646_2 C645_2 32(3) . . ? C145_2 C646_2 C146_2 65(3) . . ? C645_2 C646_2 C146_2 34(3) . . ? C17_2 S17_2 C171_2 103.7(5) . . ? C172_2 C171_2 S17_2 110.0(7) . . ? C172_2 C171_2 H17A_2 109.7 . . ? S17_2 C171_2 H17A_2 109.7 . . ? C172_2 C171_2 H17B_2 109.7 . . ? S17_2 C171_2 H17B_2 109.7 . . ? H17A_2 C171_2 H17B_2 108.2 . . ? C171_2 C172_2 C173_2 112.8(9) . . ? C171_2 C172_2 H17C_2 109.0 . . ? C173_2 C172_2 H17C_2 109.0 . . ? C171_2 C172_2 H17D_2 109.0 . . ? C173_2 C172_2 H17D_2 109.0 . . ? H17C_2 C172_2 H17D_2 107.8 . . ? C174_2 C173_2 C172_2 114.0(9) . . ? C174_2 C173_2 H17E_2 108.8 . . ? C172_2 C173_2 H17E_2 108.8 . . ? C174_2 C173_2 H17F_2 108.8 . . ? C172_2 C173_2 H17F_2 108.8 . . ? H17E_2 C173_2 H17F_2 107.7 . . ? C175_2 C174_2 C173_2 114.3(10) . . ? C175_2 C174_2 H17G_2 108.7 . . ? C173_2 C174_2 H17G_2 108.7 . . ? C175_2 C174_2 H17H_2 108.7 . . ? C173_2 C174_2 H17H_2 108.7 . . ? H17G_2 C174_2 H17H_2 107.6 . . ? C174_2 C175_2 C176_2 115.1(10) . . ? C174_2 C175_2 H17I_2 108.5 . . ? C176_2 C175_2 H17I_2 108.5 . . ? C174_2 C175_2 H17J_2 108.5 . . ? C176_2 C175_2 H17J_2 108.5 . . ? H17I_2 C175_2 H17J_2 107.5 . . ? C175_2 C176_2 H17K_2 109.5 . . ? C175_2 C176_2 H17L_2 109.5 . . ? H17K_2 C176_2 H17L_2 109.5 . . ? C175_2 C176_2 H17M_2 109.5 . . ? H17K_2 C176_2 H17M_2 109.5 . . ? H17L_2 C176_2 H17M_2 109.5 . . ? C24_2 S24_2 C241_2 104.3(5) . . ? C242_2 C241_2 S24_2 114.0(8) . . ? C242_2 C241_2 H24A_2 108.8 . . ? S24_2 C241_2 H24A_2 108.8 . . ? C242_2 C241_2 H24B_2 108.8 . . ? S24_2 C241_2 H24B_2 108.8 . . ? H24A_2 C241_2 H24B_2 107.7 . . ? C243_2 C242_2 C241_2 112.0(10) . . ? C243_2 C242_2 H24C_2 109.2 . . ? C241_2 C242_2 H24C_2 109.2 . . ? C243_2 C242_2 H24D_2 109.2 . . ? C241_2 C242_2 H24D_2 109.2 . . ? H24C_2 C242_2 H24D_2 107.9 . . ? C244_2 C243_2 C242_2 118.6(11) . . ? C244_2 C243_2 H24E_2 107.7 . . ? C242_2 C243_2 H24E_2 107.7 . . ? C244_2 C243_2 H24F_2 107.7 . . ? C242_2 C243_2 H24F_2 107.7 . . ? H24E_2 C243_2 H24F_2 107.1 . . ? C243_2 C244_2 C245_2 114.0(11) . . ? C243_2 C244_2 H24G_2 108.8 . . ? C245_2 C244_2 H24G_2 108.8 . . ? C243_2 C244_2 H24H_2 108.8 . . ? C245_2 C244_2 H24H_2 108.8 . . ? H24G_2 C244_2 H24H_2 107.7 . . ? C746_2 C245_2 C244_2 122(2) . . ? C746_2 C245_2 C246_2 22.7(16) . . ? C244_2 C245_2 C246_2 107.7(13) . . ? C746_2 C246_2 C245_2 60(5) . . ? C246_2 C746_2 C245_2 98(5) . . ? C27_2 S27_2 C271_2 106.8(5) . . ? C272_2 C271_2 S27_2 106.5(7) . . ? C272_2 C271_2 H27A_2 110.4 . . ? S27_2 C271_2 H27A_2 110.4 . . ? C272_2 C271_2 H27B_2 110.4 . . ? S27_2 C271_2 H27B_2 110.4 . . ? H27A_2 C271_2 H27B_2 108.6 . . ? C273_2 C272_2 C271_2 115.6(9) . . ? C273_2 C272_2 H27C_2 108.4 . . ? C271_2 C272_2 H27C_2 108.4 . . ? C273_2 C272_2 H27D_2 108.4 . . ? C271_2 C272_2 H27D_2 108.4 . . ? H27C_2 C272_2 H27D_2 107.4 . . ? C274_2 C273_2 C272_2 111.3(10) . . ? C274_2 C273_2 H27E_2 109.4 . . ? C272_2 C273_2 H27E_2 109.4 . . ? C274_2 C273_2 H27F_2 109.4 . . ? C272_2 C273_2 H27F_2 109.4 . . ? H27E_2 C273_2 H27F_2 108.0 . . ? C273_2 C274_2 C275_2 115.1(10) . . ? C273_2 C274_2 H27G_2 108.5 . . ? C275_2 C274_2 H27G_2 108.5 . . ? C273_2 C274_2 H27H_2 108.5 . . ? C275_2 C274_2 H27H_2 108.5 . . ? H27G_2 C274_2 H27H_2 107.5 . . ? C276_2 C275_2 C274_2 113.2(10) . . ? C276_2 C275_2 H27I_2 108.9 . . ? C274_2 C275_2 H27I_2 108.9 . . ? C276_2 C275_2 H27J_2 108.9 . . ? C274_2 C275_2 H27J_2 108.9 . . ? H27I_2 C275_2 H27J_2 107.8 . . ? C275_2 C276_2 H27K_2 109.5 . . ? C275_2 C276_2 H27L_2 109.5 . . ? H27K_2 C276_2 H27L_2 109.5 . . ? C275_2 C276_2 H27M_2 109.5 . . ? H27K_2 C276_2 H27M_2 109.5 . . ? H27L_2 C276_2 H27M_2 109.5 . . ? C34_2 S34_2 C341_2 103.8(5) . . ? C342_2 C341_2 S34_2 115.2(7) . . ? C342_2 C341_2 H34A_2 108.5 . . ? S34_2 C341_2 H34A_2 108.5 . . ? C342_2 C341_2 H34B_2 108.5 . . ? S34_2 C341_2 H34B_2 108.5 . . ? H34A_2 C341_2 H34B_2 107.5 . . ? C341_2 C342_2 C343_2 115.1(9) . . ? C341_2 C342_2 H34C_2 108.5 . . ? C343_2 C342_2 H34C_2 108.5 . . ? C341_2 C342_2 H34D_2 108.5 . . ? C343_2 C342_2 H34D_2 108.5 . . ? H34C_2 C342_2 H34D_2 107.5 . . ? C342_2 C343_2 C344_2 115.3(10) . . ? C342_2 C343_2 H34E_2 108.5 . . ? C344_2 C343_2 H34E_2 108.5 . . ? C342_2 C343_2 H34F_2 108.5 . . ? C344_2 C343_2 H34F_2 108.5 . . ? H34E_2 C343_2 H34F_2 107.5 . . ? C345_2 C344_2 C343_2 111.6(10) . . ? C345_2 C344_2 H34G_2 109.3 . . ? C343_2 C344_2 H34G_2 109.3 . . ? C345_2 C344_2 H34H_2 109.3 . . ? C343_2 C344_2 H34H_2 109.3 . . ? H34G_2 C344_2 H34H_2 108.0 . . ? C344_2 C345_2 C346_2 114.0(10) . . ? C344_2 C345_2 H34I_2 108.7 . . ? C346_2 C345_2 H34I_2 108.7 . . ? C344_2 C345_2 H34J_2 108.7 . . ? C346_2 C345_2 H34J_2 108.7 . . ? H34I_2 C345_2 H34J_2 107.6 . . ? C345_2 C346_2 H34K_2 109.5 . . ? C345_2 C346_2 H34L_2 109.5 . . ? H34K_2 C346_2 H34L_2 109.5 . . ? C345_2 C346_2 H34M_2 109.5 . . ? H34K_2 C346_2 H34M_2 109.5 . . ? H34L_2 C346_2 H34M_2 109.5 . . ? C37_2 S37_2 C371_2 105.6(5) . . ? C372_2 C371_2 S37_2 106.1(7) . . ? C372_2 C371_2 H37A_2 110.5 . . ? S37_2 C371_2 H37A_2 110.5 . . ? C372_2 C371_2 H37B_2 110.5 . . ? S37_2 C371_2 H37B_2 110.5 . . ? H37A_2 C371_2 H37B_2 108.7 . . ? C371_2 C372_2 C373_2 112.4(9) . . ? C371_2 C372_2 H37C_2 109.1 . . ? C373_2 C372_2 H37C_2 109.1 . . ? C371_2 C372_2 H37D_2 109.1 . . ? C373_2 C372_2 H37D_2 109.1 . . ? H37C_2 C372_2 H37D_2 107.9 . . ? C374_2 C373_2 C372_2 112.5(9) . . ? C374_2 C373_2 H37E_2 109.1 . . ? C372_2 C373_2 H37E_2 109.1 . . ? C374_2 C373_2 H37F_2 109.1 . . ? C372_2 C373_2 H37F_2 109.1 . . ? H37E_2 C373_2 H37F_2 107.8 . . ? C375_2 C374_2 C373_2 113.2(9) . . ? C375_2 C374_2 H37G_2 108.9 . . ? C373_2 C374_2 H37G_2 108.9 . . ? C375_2 C374_2 H37H_2 108.9 . . ? C373_2 C374_2 H37H_2 108.9 . . ? H37G_2 C374_2 H37H_2 107.8 . . ? C374_2 C375_2 C376_2 112.7(11) . . ? C374_2 C375_2 H37I_2 109.1 . . ? C376_2 C375_2 H37I_2 109.1 . . ? C374_2 C375_2 H37J_2 109.1 . . ? C376_2 C375_2 H37J_2 109.0 . . ? H37I_2 C375_2 H37J_2 107.8 . . ? C375_2 C376_2 H37K_2 109.5 . . ? C375_2 C376_2 H37L_2 109.5 . . ? H37K_2 C376_2 H37L_2 109.5 . . ? C375_2 C376_2 H37M_2 109.5 . . ? H37K_2 C376_2 H37M_2 109.5 . . ? H37L_2 C376_2 H37M_2 109.5 . . ? _diffrn_measured_fraction_theta_max 0.563 _diffrn_reflns_theta_full 25.47 _diffrn_measured_fraction_theta_full 0.563 _refine_diff_density_max 0.747 _refine_diff_density_min -1.320 _refine_diff_density_rms 0.105