# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Yuqing Wu' _publ_contact_author_email YQWU@JLU.EDU.CN _publ_section_title ; An Easily Prepared Hypersensitive Water-Soluble Fluorescent Probe for Trace Mercury (II) Ions ; loop_ _publ_author_name 'Yuqing Wu' 'Yong-Qiang Dang' 'Guangfeng Hou' 'Hong-Wei Li' 'Yue Li' 'Li-Jun Ma' 'Lixin Wu' # Attachment 'CCDC-719421.CIF' data_lhw-yc _database_code_depnum_ccdc_archive 'CCDC 719421' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_absolute_configuration unk _chemical_formula_moiety 'C48 H48 Hg N6 O8 S2' _chemical_formula_sum 'C48 H48 Hg N6 O8 S2' _chemical_formula_weight 1101.63 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' Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 9.694(2) _cell_length_b 14.896(4) _cell_length_c 16.783(5) _cell_angle_alpha 87.210(11) _cell_angle_beta 87.610(11) _cell_angle_gamma 85.290(11) _cell_volume 2410.8(12) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 18079 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 27.51 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.518 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1108 _exptl_absorpt_coefficient_mu 3.337 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5206 _exptl_absorpt_correction_T_max 0.8589 _exptl_absorpt_process_details 'ABSCOR (Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(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 'Rigaku RAXIS-RAPID' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 18562 _diffrn_reflns_av_R_equivalents 0.0565 _diffrn_reflns_av_sigmaI/netI 0.1113 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13763 _reflns_number_gt 10458 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'RAPID-AUTO (Rigaku Corporation, 1998)' _computing_cell_refinement RAPID-AUTO _computing_data_reduction 'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material SHELXL-97 _refine_special_details ; 1. 'Dfix 1.50 0.01' Commands were used to restraint the O8-C39, o7-c39', o3-c15, o4-c15' distances and the 'isor 0.01' commands were used to restraint the ADPs of C15, C8 and O8 etc. Such as, dfix 1.50 0.01 o8 c39 o7 c39' o3 c15 o4 c15' isor 0.01 c15 c8 o8 o7 c12 c69 isor 0.01 c15' c42 c38 c65 c39 c39' 2. The methyl of the disordered ester parts were splited to two positions and freely refine the occupancies for the two disordered parts, obtained C15 0.42, C15' 0.58 and c39 0.60 c39' 0.40. 3. Omit some disagreeable reflections datas. 4. In the new cif file, there are not alert about solvent accessible voids presented in the check list, so the SQUEEZE command was not used. 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^)+(0.0030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881, Friedel pairs 5271' _refine_ls_abs_structure_Flack 0.000(5) _refine_ls_number_reflns 13763 _refine_ls_number_parameters 1205 _refine_ls_number_restraints 79 _refine_ls_R_factor_all 0.0710 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.0891 _refine_ls_wR_factor_gt 0.0789 _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_restrained_S_all 0.969 _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 C15' C 0.429(3) 0.5865(18) 0.1493(16) 0.099(12) Uani 0.58(3) 1 d PDU A 1 H15A H 0.3492 0.5949 0.1849 0.148 Uiso 0.58(3) 1 calc PR A 1 H15B H 0.4448 0.6427 0.1214 0.148 Uiso 0.58(3) 1 calc PR A 1 H15C H 0.5083 0.5661 0.1794 0.148 Uiso 0.58(3) 1 calc PR A 1 C39' C 0.099(3) 0.5048(11) 0.326(2) 0.068(12) Uani 0.40(3) 1 d PDU B 1 H39A H 0.0293 0.5143 0.3682 0.101 Uiso 0.40(3) 1 calc PR B 1 H39B H 0.0746 0.5427 0.2805 0.101 Uiso 0.40(3) 1 calc PR B 1 H39C H 0.1866 0.5195 0.3446 0.101 Uiso 0.40(3) 1 calc PR B 1 C15 C 0.390(3) 0.5265(13) 0.231(2) 0.078(12) Uani 0.42(3) 1 d PDU A 2 H15D H 0.4744 0.5468 0.2066 0.117 Uiso 0.42(3) 1 calc PR A 2 H15E H 0.3975 0.5225 0.2879 0.117 Uiso 0.42(3) 1 calc PR A 2 H15F H 0.3138 0.5684 0.2168 0.117 Uiso 0.42(3) 1 calc PR A 2 C39 C 0.004(4) 0.5155(17) 0.388(2) 0.131(15) Uani 0.60(3) 1 d PDU B 2 H39D H 0.0970 0.5319 0.3909 0.196 Uiso 0.60(3) 1 calc PR B 2 H39E H -0.0579 0.5565 0.4173 0.196 Uiso 0.60(3) 1 calc PR B 2 H39F H -0.0215 0.5183 0.3329 0.196 Uiso 0.60(3) 1 calc PR B 2 C1 C 0.5131(10) 0.1710(7) 0.0265(6) 0.050(3) Uani 1 1 d . . . C2 C 0.6334(10) 0.1800(8) -0.0175(8) 0.058(3) Uani 1 1 d . . . H2 H 0.7064 0.2047 0.0056 0.070 Uiso 1 1 calc R . . C3 C 0.6493(10) 0.1536(9) -0.0951(8) 0.068(4) Uani 1 1 d . . . H3 H 0.7340 0.1576 -0.1225 0.082 Uiso 1 1 calc R . . C4 C 0.5430(11) 0.1220(9) -0.1316(8) 0.069(4) Uani 1 1 d . . . H4 H 0.5549 0.1069 -0.1846 0.083 Uiso 1 1 calc R . . C5 C 0.4089(11) 0.1108(8) -0.0897(7) 0.058(3) Uani 1 1 d . . . C6 C 0.2953(13) 0.0780(10) -0.1269(9) 0.054(4) Uani 1 1 d . . . C7 C 0.1848(11) 0.0545(11) -0.0830(10) 0.089(5) Uani 1 1 d . . . H7 H 0.1122 0.0306 -0.1070 0.107 Uiso 1 1 calc R . . C8 C 0.1787(13) 0.0663(10) 0.0005(9) 0.076(4) Uani 1 1 d U . . H8 H 0.1023 0.0481 0.0305 0.092 Uiso 1 1 calc R . . C9 C 0.2806(11) 0.1032(9) 0.0383(8) 0.059(3) Uani 1 1 d . . . H9 H 0.2740 0.1103 0.0931 0.071 Uiso 1 1 calc R . . C10 C 0.3976(10) 0.1308(8) -0.0082(8) 0.061(3) Uani 1 1 d . . . C11 C 0.3045(17) 0.1588(13) -0.2551(11) 0.127(7) Uani 1 1 d . . . H11A H 0.2119 0.1869 -0.2567 0.191 Uiso 1 1 calc R . . H11B H 0.3400 0.1493 -0.3085 0.191 Uiso 1 1 calc R . . H11C H 0.3623 0.1971 -0.2294 0.191 Uiso 1 1 calc R . . C12 C 0.2138(15) 0.0089(13) -0.2443(11) 0.107(6) Uani 1 1 d U . . H12A H 0.2201 -0.0470 -0.2131 0.160 Uiso 1 1 calc R . . H12B H 0.2437 -0.0020 -0.2984 0.160 Uiso 1 1 calc R . . H12C H 0.1195 0.0343 -0.2430 0.160 Uiso 1 1 calc R . . C13 C 0.3649(13) 0.3624(13) 0.0806(11) 0.078(6) Uani 1 1 d . . . H13 H 0.4463 0.3569 0.0440 0.094 Uiso 1 1 calc R . . C14 C 0.3782(15) 0.4422(11) 0.1263(16) 0.089(7) Uani 1 1 d . A . C16 C 0.2383(12) 0.3798(11) 0.0282(9) 0.065(5) Uani 1 1 d . . . H16A H 0.2442 0.4378 -0.0002 0.078 Uiso 1 1 calc R . . H16B H 0.2437 0.3342 -0.0114 0.078 Uiso 1 1 calc R . . C17 C 0.0980(16) 0.3798(12) 0.0714(10) 0.060(5) Uani 1 1 d . . . C18 C 0.0216(11) 0.4553(10) 0.1098(8) 0.049(3) Uani 1 1 d . . . C19 C 0.0485(14) 0.5434(11) 0.1184(9) 0.057(4) Uani 1 1 d . . . H19 H 0.1312 0.5652 0.0990 0.068 Uiso 1 1 calc R . . C20 C -0.0500(16) 0.5974(11) 0.1564(10) 0.071(5) Uani 1 1 d . . . H20 H -0.0339 0.6574 0.1621 0.085 Uiso 1 1 calc R . . C21 C -0.1749(12) 0.5668(12) 0.1872(8) 0.081(5) Uani 1 1 d . . . H21 H -0.2391 0.6061 0.2134 0.097 Uiso 1 1 calc R . . C22 C -0.2026(11) 0.4812(11) 0.1793(7) 0.068(4) Uani 1 1 d . . . H22 H -0.2845 0.4601 0.2008 0.082 Uiso 1 1 calc R . . C23 C -0.1044(11) 0.4237(9) 0.1376(7) 0.058(3) Uani 1 1 d . . . C24 C 0.0206(13) 0.3087(9) 0.0794(8) 0.064(3) Uani 1 1 d . . . H24 H 0.0455 0.2517 0.0608 0.077 Uiso 1 1 calc R . . C25 C 0.0063(9) 0.0656(7) 0.3489(6) 0.040(2) Uani 1 1 d . . . C26 C -0.0708(10) 0.0601(9) 0.4188(7) 0.060(3) Uani 1 1 d . . . H26 H -0.1459 0.1018 0.4281 0.072 Uiso 1 1 calc R . . C27 C -0.0355(11) -0.0098(9) 0.4774(9) 0.072(4) Uani 1 1 d . . . H27 H -0.0878 -0.0143 0.5249 0.086 Uiso 1 1 calc R . . C28 C 0.0750(11) -0.0698(9) 0.4630(7) 0.065(3) Uani 1 1 d . . . H28 H 0.1009 -0.1132 0.5024 0.078 Uiso 1 1 calc R . . C29 C 0.1514(9) -0.0675(7) 0.3895(7) 0.049(3) Uani 1 1 d . . . C30 C 0.2640(14) -0.1374(12) 0.3753(11) 0.061(5) Uani 1 1 d . . . C31 C 0.3458(10) -0.1240(8) 0.3080(8) 0.059(3) Uani 1 1 d . . . H31 H 0.4232 -0.1639 0.2988 0.071 Uiso 1 1 calc R . . C32 C 0.3167(10) -0.0520(8) 0.2523(8) 0.056(3) Uani 1 1 d . . . H32 H 0.3738 -0.0463 0.2067 0.067 Uiso 1 1 calc R . . C33 C 0.2079(11) 0.0088(8) 0.2636(8) 0.043(3) Uani 1 1 d . . . H33 H 0.1892 0.0550 0.2254 0.052 Uiso 1 1 calc R . . C34 C 0.1243(8) 0.0029(6) 0.3318(6) 0.036(2) Uani 1 1 d . . . C35 C 0.1890(18) -0.2776(12) 0.4268(13) 0.096(6) Uani 1 1 d . . . H35A H 0.0959 -0.2501 0.4291 0.144 Uiso 1 1 calc R . . H35B H 0.2014 -0.3210 0.4705 0.144 Uiso 1 1 calc R . . H35C H 0.2057 -0.3072 0.3773 0.144 Uiso 1 1 calc R . . C36 C 0.4264(18) -0.2527(12) 0.4308(11) 0.121(8) Uani 1 1 d . . . H36A H 0.4392 -0.2910 0.3863 0.181 Uiso 1 1 calc R . . H36B H 0.4400 -0.2883 0.4795 0.181 Uiso 1 1 calc R . . H36C H 0.4922 -0.2078 0.4260 0.181 Uiso 1 1 calc R . . C37 C 0.0551(15) 0.2735(11) 0.3788(11) 0.069(5) Uani 1 1 d . . . H37 H -0.0333 0.2585 0.4045 0.083 Uiso 1 1 calc R . . C38 C 0.0519(14) 0.3762(13) 0.3654(13) 0.082(5) Uani 1 1 d U B . C40 C 0.1782(13) 0.2343(12) 0.4351(9) 0.062(5) Uani 1 1 d . . . H40A H 0.1631 0.2597 0.4872 0.074 Uiso 1 1 calc R . . H40B H 0.1751 0.1695 0.4423 0.074 Uiso 1 1 calc R . . C41 C 0.3225(15) 0.2549(12) 0.4017(9) 0.053(4) Uani 1 1 d . . . C42 C 0.3931(8) 0.3329(7) 0.4116(7) 0.034(3) Uani 1 1 d U . . C43 C 0.3638(12) 0.4162(11) 0.4481(9) 0.059(4) Uani 1 1 d . . . H43 H 0.2755 0.4305 0.4701 0.071 Uiso 1 1 calc R . . C44 C 0.4591(9) 0.4741(8) 0.4517(8) 0.069(4) Uani 1 1 d . . . H44 H 0.4405 0.5263 0.4798 0.082 Uiso 1 1 calc R . . C45 C 0.5894(12) 0.4563(9) 0.4125(8) 0.077(4) Uani 1 1 d . . . H45 H 0.6542 0.4988 0.4143 0.092 Uiso 1 1 calc R . . C46 C 0.6253(11) 0.3803(8) 0.3723(8) 0.062(3) Uani 1 1 d . . . H46 H 0.7107 0.3706 0.3454 0.075 Uiso 1 1 calc R . . C47 C 0.5250(10) 0.3178(7) 0.3741(6) 0.044(3) Uani 1 1 d . . . C48 C 0.4092(9) 0.1960(8) 0.3581(7) 0.050(3) Uani 1 1 d . . . H48 H 0.3882 0.1399 0.3422 0.060 Uiso 1 1 calc R . . C49 C 0.5303(10) 0.9384(7) 0.6517(7) 0.048(3) Uani 1 1 d . . . C50 C 0.4490(11) 0.9502(8) 0.5872(7) 0.061(3) Uani 1 1 d . . . H50 H 0.3873 0.9074 0.5783 0.073 Uiso 1 1 calc R . . C51 C 0.4562(12) 1.0249(9) 0.5340(8) 0.074(4) Uani 1 1 d . . . H51 H 0.3968 1.0326 0.4917 0.089 Uiso 1 1 calc R . . C52 C 0.5482(11) 1.0858(9) 0.5437(7) 0.064(3) Uani 1 1 d . . . H52 H 0.5550 1.1338 0.5066 0.077 Uiso 1 1 calc R . . C53 C 0.6359(9) 1.0774(6) 0.6106(6) 0.042(3) Uani 1 1 d . . . C54 C 0.7288(16) 1.1426(10) 0.6250(10) 0.053(4) Uani 1 1 d . . . C55 C 0.8249(10) 1.1282(8) 0.6828(9) 0.067(4) Uani 1 1 d . . . H55 H 0.8898 1.1695 0.6898 0.081 Uiso 1 1 calc R . . C56 C 0.8215(13) 1.0480(10) 0.7314(9) 0.066(4) Uani 1 1 d . . . H56 H 0.8878 1.0365 0.7698 0.080 Uiso 1 1 calc R . . C57 C 0.7279(13) 0.9878(9) 0.7251(8) 0.059(4) Uani 1 1 d . . . H57 H 0.7261 0.9376 0.7602 0.071 Uiso 1 1 calc R . . C58 C 0.6312(9) 1.0023(7) 0.6634(6) 0.043(3) Uani 1 1 d . . . C59 C 0.5890(18) 1.2831(11) 0.5966(12) 0.097(6) Uani 1 1 d . . . H59A H 0.5092 1.2503 0.5905 0.145 Uiso 1 1 calc R . . H59B H 0.5840 1.3360 0.5615 0.145 Uiso 1 1 calc R . . H59C H 0.5914 1.3004 0.6508 0.145 Uiso 1 1 calc R . . C60 C 0.842(2) 1.2755(13) 0.5716(14) 0.127(9) Uani 1 1 d . . . H60A H 0.8595 1.2945 0.6237 0.191 Uiso 1 1 calc R . . H60B H 0.8266 1.3274 0.5359 0.191 Uiso 1 1 calc R . . H60C H 0.9195 1.2377 0.5521 0.191 Uiso 1 1 calc R . . C61 C 0.6594(13) 0.7429(10) 0.6150(8) 0.043(4) Uani 1 1 d . . . H61 H 0.5814 0.7719 0.5855 0.051 Uiso 1 1 calc R . . C62 C 0.6506(11) 0.6428(8) 0.6118(8) 0.049(3) Uani 1 1 d . . . C63 C 0.6496(13) 0.5033(8) 0.6853(10) 0.085(5) Uani 1 1 d . . . H63A H 0.5585 0.4884 0.6732 0.128 Uiso 1 1 calc R . . H63B H 0.6718 0.4789 0.7377 0.128 Uiso 1 1 calc R . . H63C H 0.7158 0.4781 0.6468 0.128 Uiso 1 1 calc R . . C64 C 0.7884(16) 0.7662(10) 0.5698(9) 0.064(5) Uani 1 1 d . . . H64A H 0.7801 0.8305 0.5568 0.077 Uiso 1 1 calc R . . H64B H 0.7928 0.7359 0.5198 0.077 Uiso 1 1 calc R . . C65 C 0.9240(12) 0.7435(11) 0.6098(9) 0.046(4) Uani 1 1 d U . . C66 C 1.0008(12) 0.6606(11) 0.6117(7) 0.059(4) Uani 1 1 d . . . C67 C 0.9895(16) 0.5716(12) 0.5914(11) 0.076(5) Uani 1 1 d . . . H67 H 0.9063 0.5607 0.5694 0.092 Uiso 1 1 calc R . . C68 C 1.0840(16) 0.4983(13) 0.5992(10) 0.116(7) Uani 1 1 d . . . H68 H 1.0687 0.4420 0.5813 0.139 Uiso 1 1 calc R . . C69 C 1.2091(15) 0.5156(12) 0.6377(10) 0.099(5) Uani 1 1 d U . . H69 H 1.2769 0.4687 0.6466 0.119 Uiso 1 1 calc R . . C70 C 1.2298(12) 0.6028(13) 0.6621(8) 0.090(5) Uani 1 1 d . . . H70 H 1.3117 0.6138 0.6853 0.107 Uiso 1 1 calc R . . C71 C 1.1270(11) 0.6714(12) 0.6509(8) 0.073(4) Uani 1 1 d . . . C72 C 0.9991(12) 0.8022(10) 0.6472(8) 0.071(4) Uani 1 1 d . . . H72 H 0.9724 0.8627 0.6546 0.086 Uiso 1 1 calc R . . C73 C 1.0307(9) 0.8108(8) 0.9843(6) 0.052(3) Uani 1 1 d . . . C74 C 1.1505(9) 0.7881(8) 1.0239(7) 0.063(3) Uani 1 1 d . . . H74 H 1.2257 0.7573 0.9983 0.076 Uiso 1 1 calc R . . C75 C 0.9369(12) 0.5544(10) 0.8592(9) 0.057(4) Uani 1 1 d . . . C76 C 1.1587(10) 0.8120(9) 1.1036(8) 0.075(4) Uani 1 1 d . . . H76 H 1.2425 0.8018 1.1289 0.090 Uiso 1 1 calc R . . C77 C 1.0056(18) 0.4016(14) 0.8368(14) 0.109(7) Uani 1 1 d . . . H77A H 0.9177 0.3950 0.8143 0.164 Uiso 1 1 calc R . . H77B H 1.0355 0.3470 0.8661 0.164 Uiso 1 1 calc R . . H77C H 1.0726 0.4137 0.7947 0.164 Uiso 1 1 calc R . . C78 C 1.0469(9) 0.8494(8) 1.1439(7) 0.059(3) Uani 1 1 d . . . H78 H 1.0523 0.8601 1.1978 0.071 Uiso 1 1 calc R . . C79 C 0.9197(10) 0.8727(7) 1.1045(7) 0.052(3) Uani 1 1 d . . . C80 C 0.7990(12) 0.9094(7) 1.1494(7) 0.051(3) Uani 1 1 d . . . C81 C 0.6833(16) 0.9438(11) 1.1064(11) 0.080(6) Uani 1 1 d . . . H81 H 0.6083 0.9742 1.1326 0.096 Uiso 1 1 calc R . . C82 C 0.6810(12) 0.9324(9) 1.0245(9) 0.073(4) Uani 1 1 d . . . H82 H 0.6038 0.9552 0.9967 0.088 Uiso 1 1 calc R . . C83 C 0.7889(12) 0.8885(8) 0.9844(8) 0.057(4) Uani 1 1 d . . . H83 H 0.7816 0.8790 0.9304 0.068 Uiso 1 1 calc R . . C84 C 0.9128(9) 0.8569(7) 1.0229(7) 0.046(3) Uani 1 1 d . . . C85 C 0.8143(16) 0.8352(10) 1.2806(9) 0.099(5) Uani 1 1 d . . . H85A H 0.7238 0.8133 1.2853 0.148 Uiso 1 1 calc R . . H85B H 0.8454 0.8452 1.3327 0.148 Uiso 1 1 calc R . . H85C H 0.8775 0.7914 1.2552 0.148 Uiso 1 1 calc R . . C86 C 0.7083(14) 0.9836(11) 1.2693(10) 0.092(5) Uani 1 1 d . . . H86A H 0.7198 1.0431 1.2468 0.138 Uiso 1 1 calc R . . H86B H 0.7217 0.9821 1.3257 0.138 Uiso 1 1 calc R . . H86C H 0.6165 0.9676 1.2599 0.138 Uiso 1 1 calc R . . C87 C 0.9190(14) 0.6289(11) 0.9191(9) 0.049(4) Uani 1 1 d . . . H87 H 1.0028 0.6248 0.9503 0.059 Uiso 1 1 calc R . . C88 C 0.7967(13) 0.6172(11) 0.9776(9) 0.055(4) Uani 1 1 d . . . H88A H 0.7908 0.6650 1.0152 0.066 Uiso 1 1 calc R . . H88B H 0.8113 0.5601 1.0076 0.066 Uiso 1 1 calc R . . C89 C 0.6609(14) 0.6196(9) 0.9345(8) 0.046(3) Uani 1 1 d . . . C90 C 0.5939(12) 0.5410(10) 0.9070(9) 0.060(4) Uani 1 1 d . . . C91 C 0.6229(19) 0.4487(13) 0.9083(11) 0.091(6) Uani 1 1 d . . . H91 H 0.7036 0.4222 0.9304 0.109 Uiso 1 1 calc R . . C92 C 0.5322(16) 0.3979(9) 0.8770(10) 0.085(5) Uani 1 1 d . . . H92 H 0.5549 0.3360 0.8772 0.103 Uiso 1 1 calc R . . C93 C 0.4093(13) 0.4300(12) 0.8451(10) 0.088(5) Uani 1 1 d . . . H93 H 0.3531 0.3915 0.8220 0.106 Uiso 1 1 calc R . . C94 C 0.3721(12) 0.5185(12) 0.8480(9) 0.083(4) Uani 1 1 d . . . H94 H 0.2858 0.5418 0.8310 0.100 Uiso 1 1 calc R . . C95 C 0.4644(9) 0.5757(9) 0.8769(7) 0.058(3) Uani 1 1 d . . . C96 C 0.5698(10) 0.6896(9) 0.9235(8) 0.058(3) Uani 1 1 d . . . H96 H 0.5837 0.7474 0.9385 0.070 Uiso 1 1 calc R . . Hg1 Hg 0.21924(3) 0.26299(2) 0.21674(2) 0.04470(17) Uani 1 1 d . . . Hg2 Hg 0.78220(2) 0.73854(2) 0.78201(2) 0.04283(17) Uani 1 1 d . . . N1 N 0.3034(10) 0.0725(8) -0.2106(7) 0.075(3) Uani 1 1 d . . . N2 N 0.3641(7) 0.2790(6) 0.1264(6) 0.050(2) Uani 1 1 d . . . N3 N -0.1051(9) 0.3354(8) 0.1211(6) 0.064(3) Uani 1 1 d . . . H3A H -0.1709 0.3014 0.1337 0.076 Uiso 1 1 calc R . . N4 N 0.2860(17) -0.2086(10) 0.4318(9) 0.085(5) Uani 1 1 d . . . N5 N 0.0692(7) 0.2329(5) 0.3016(5) 0.038(2) Uani 1 1 d . . . N6 N 0.5302(8) 0.2339(7) 0.3423(6) 0.054(3) Uani 1 1 d . . . H6 H 0.6003 0.2092 0.3162 0.065 Uiso 1 1 calc R . . N7 N 0.7175(13) 1.2246(11) 0.5761(9) 0.082(5) Uani 1 1 d . . . N8 N 0.6468(8) 0.7769(6) 0.6951(5) 0.043(2) Uani 1 1 d . . . N9 N 1.1171(9) 0.7581(10) 0.6712(6) 0.074(4) Uani 1 1 d . . . H9A H 1.1789 0.7821 0.6965 0.089 Uiso 1 1 calc R . . N10 N 0.8083(9) 0.9202(7) 1.2323(6) 0.062(3) Uani 1 1 d . . . N11 N 0.9076(8) 0.7179(6) 0.8788(6) 0.048(2) Uani 1 1 d . . . N12 N 0.4547(8) 0.6689(7) 0.8885(6) 0.064(3) Uani 1 1 d . . . H12 H 0.3864 0.7065 0.8755 0.077 Uiso 1 1 calc R . . O1 O 0.4680(10) 0.1356(7) 0.1806(6) 0.060(3) Uani 1 1 d . . . O2 O 0.6215(7) 0.2550(5) 0.1361(5) 0.063(2) Uani 1 1 d . . . O3 O 0.3676(10) 0.4351(7) 0.2018(7) 0.092(3) Uani 1 1 d D . . O4 O 0.4039(13) 0.5175(9) 0.0903(10) 0.109(5) Uani 1 1 d D . . O5 O -0.0156(8) 0.1368(6) 0.2025(5) 0.053(2) Uani 1 1 d . . . O6 O -0.1769(6) 0.1962(5) 0.3089(5) 0.056(2) Uani 1 1 d . . . O7 O 0.1088(10) 0.4077(7) 0.3048(8) 0.101(3) Uani 1 1 d DU . . O8 O -0.0063(13) 0.4203(11) 0.4228(10) 0.120(5) Uani 1 1 d DU . . O9 O 0.3908(7) 0.8039(6) 0.6937(6) 0.076(3) Uani 1 1 d . . . O10 O 0.5236(9) 0.8650(7) 0.7979(6) 0.057(3) Uani 1 1 d . . . O11 O 0.6394(12) 0.6066(9) 0.5497(8) 0.086(4) Uani 1 1 d . . . O12 O 0.6535(8) 0.5988(5) 0.6830(5) 0.065(2) Uani 1 1 d . . . O13 O 0.9888(9) 0.8631(7) 0.8342(5) 0.065(3) Uani 1 1 d . . . O14 O 1.1620(6) 0.7371(6) 0.8649(5) 0.066(2) Uani 1 1 d . . . O15 O 0.9918(11) 0.4763(8) 0.8904(8) 0.079(4) Uani 1 1 d . . . O16 O 0.9009(8) 0.5657(6) 0.7898(5) 0.070(2) Uani 1 1 d . . . S1 S 0.4977(2) 0.2085(2) 0.12547(18) 0.0504(7) Uani 1 1 d . . . S2 S -0.0381(2) 0.16127(18) 0.28353(17) 0.0429(7) Uani 1 1 d . . . S3 S 0.5139(2) 0.84247(19) 0.71616(18) 0.0515(8) Uani 1 1 d . . . S4 S 1.0285(2) 0.7834(2) 0.88283(17) 0.0532(8) Uani 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 C15' 0.096(14) 0.089(15) 0.113(15) -0.005(9) 0.000(9) -0.018(9) C39' 0.079(14) 0.064(15) 0.060(15) 0.001(9) -0.010(9) -0.009(9) C15 0.083(14) 0.079(15) 0.072(15) -0.001(9) -0.008(9) -0.002(9) C39 0.132(16) 0.136(17) 0.125(17) -0.015(10) -0.013(10) -0.005(10) C1 0.055(6) 0.047(7) 0.044(7) 0.005(6) 0.010(5) 0.008(5) C2 0.048(6) 0.060(8) 0.067(9) -0.005(7) 0.010(6) -0.003(5) C3 0.037(6) 0.106(11) 0.062(9) -0.016(8) 0.021(6) -0.009(6) C4 0.060(7) 0.089(10) 0.055(8) -0.015(7) 0.019(6) 0.007(6) C5 0.056(7) 0.069(9) 0.047(8) -0.004(7) -0.006(6) 0.013(6) C6 0.037(7) 0.064(9) 0.061(10) 0.009(7) -0.003(6) -0.003(6) C7 0.037(6) 0.125(13) 0.111(14) -0.033(11) 0.000(8) -0.021(7) C8 0.066(6) 0.083(8) 0.082(8) -0.004(7) 0.014(6) -0.027(6) C9 0.051(7) 0.080(9) 0.047(8) -0.001(7) 0.007(6) -0.016(6) C10 0.048(6) 0.070(9) 0.065(9) -0.005(7) 0.007(6) -0.013(6) C11 0.127(14) 0.149(19) 0.101(15) 0.006(14) -0.014(12) 0.018(13) C12 0.082(8) 0.136(10) 0.107(9) -0.037(8) -0.009(7) -0.014(7) C13 0.025(7) 0.103(15) 0.100(14) 0.010(11) 0.018(7) 0.014(8) C14 0.068(9) 0.038(10) 0.16(2) -0.008(13) -0.003(12) -0.013(7) C16 0.032(7) 0.092(12) 0.063(10) 0.039(8) 0.006(6) 0.005(6) C17 0.054(9) 0.069(12) 0.055(11) 0.026(9) -0.015(8) 0.001(8) C18 0.022(6) 0.066(9) 0.058(9) 0.015(7) -0.003(5) -0.012(6) C19 0.043(7) 0.069(11) 0.057(9) 0.009(8) -0.016(6) 0.003(6) C20 0.083(10) 0.062(10) 0.071(11) -0.001(8) -0.032(9) -0.005(8) C21 0.047(7) 0.134(15) 0.059(9) -0.007(10) -0.009(6) 0.012(8) C22 0.041(6) 0.106(12) 0.054(9) 0.024(8) 0.003(6) -0.007(7) C23 0.047(6) 0.077(10) 0.048(8) 0.021(7) -0.013(6) 0.001(6) C24 0.071(8) 0.053(9) 0.063(9) 0.018(7) 0.001(7) 0.010(7) C25 0.037(5) 0.047(7) 0.036(6) -0.004(5) 0.004(5) -0.013(4) C26 0.037(5) 0.073(9) 0.069(9) -0.001(7) 0.017(6) -0.017(5) C27 0.059(9) 0.072(10) 0.083(12) 0.004(9) 0.026(7) -0.015(7) C28 0.063(7) 0.081(10) 0.051(8) 0.016(7) 0.002(6) -0.020(6) C29 0.037(5) 0.055(8) 0.058(8) 0.006(6) -0.008(5) -0.013(5) C30 0.034(7) 0.081(13) 0.070(13) -0.005(10) -0.007(8) -0.019(7) C31 0.039(6) 0.050(8) 0.088(10) 0.010(7) -0.006(6) 0.000(5) C32 0.052(6) 0.047(8) 0.068(9) -0.014(7) 0.025(6) -0.016(5) C33 0.043(6) 0.035(8) 0.049(8) 0.017(6) 0.010(6) 0.000(5) C34 0.025(4) 0.037(6) 0.046(7) 0.006(5) 0.001(4) -0.015(4) C35 0.097(11) 0.066(14) 0.121(19) 0.011(13) 0.038(11) -0.012(10) C36 0.138(16) 0.102(15) 0.116(17) -0.001(13) -0.053(13) 0.057(12) C37 0.059(9) 0.055(10) 0.091(13) -0.022(9) 0.008(8) 0.011(7) C38 0.051(7) 0.093(9) 0.106(9) -0.042(8) -0.017(7) 0.003(6) C40 0.042(7) 0.106(13) 0.042(9) -0.006(8) 0.011(6) -0.041(7) C41 0.050(7) 0.073(11) 0.037(8) 0.003(7) 0.006(6) -0.020(7) C42 0.007(4) 0.047(6) 0.050(6) -0.011(5) -0.001(4) 0.003(4) C43 0.022(6) 0.097(12) 0.060(10) -0.008(9) -0.006(6) -0.006(6) C44 0.020(5) 0.083(9) 0.105(11) -0.034(8) -0.013(6) 0.004(5) C45 0.074(8) 0.068(9) 0.094(11) -0.005(8) -0.029(8) -0.027(7) C46 0.049(6) 0.067(9) 0.072(9) -0.015(7) 0.008(6) -0.009(6) C47 0.052(6) 0.042(7) 0.040(7) -0.010(5) -0.013(5) -0.002(5) C48 0.016(5) 0.064(8) 0.071(9) -0.011(7) -0.001(5) 0.002(5) C49 0.051(6) 0.034(6) 0.059(8) 0.010(5) -0.020(5) -0.001(5) C50 0.062(7) 0.053(8) 0.070(9) 0.006(7) -0.023(6) -0.013(5) C51 0.072(8) 0.074(10) 0.075(10) 0.035(8) -0.030(7) -0.004(7) C52 0.068(8) 0.079(9) 0.045(8) 0.006(7) -0.003(6) -0.005(7) C53 0.047(5) 0.026(6) 0.054(7) 0.000(5) 0.002(5) -0.005(4) C54 0.075(10) 0.031(9) 0.051(11) 0.016(8) 0.009(8) -0.009(7) C55 0.038(6) 0.058(8) 0.107(11) -0.023(8) 0.004(7) -0.012(5) C56 0.070(8) 0.053(9) 0.075(10) -0.005(8) -0.011(7) 0.011(7) C57 0.068(9) 0.057(9) 0.056(9) -0.002(7) -0.012(7) -0.028(7) C58 0.041(5) 0.045(7) 0.045(7) -0.011(6) -0.009(5) 0.001(4) C59 0.123(13) 0.053(10) 0.113(16) 0.027(10) -0.003(11) -0.014(9) C60 0.165(19) 0.071(15) 0.15(2) 0.024(15) 0.024(16) -0.059(13) C61 0.046(7) 0.050(9) 0.034(8) 0.004(6) -0.017(6) -0.010(6) C62 0.038(6) 0.051(8) 0.060(9) 0.001(7) -0.012(6) -0.005(5) C63 0.089(9) 0.027(7) 0.142(15) -0.005(8) -0.010(9) -0.007(6) C64 0.104(12) 0.051(9) 0.043(9) 0.014(7) -0.023(9) -0.047(8) C65 0.023(5) 0.075(8) 0.042(7) 0.004(6) 0.011(5) -0.021(5) C66 0.046(7) 0.095(12) 0.038(8) -0.002(7) 0.015(6) -0.023(7) C67 0.064(8) 0.085(13) 0.078(12) -0.008(10) 0.009(8) 0.010(8) C68 0.089(11) 0.162(18) 0.096(13) -0.072(13) -0.010(10) 0.038(11) C69 0.086(8) 0.116(9) 0.091(8) -0.016(8) -0.004(7) 0.021(7) C70 0.045(7) 0.172(18) 0.048(9) -0.008(10) 0.009(6) 0.002(9) C71 0.044(7) 0.124(13) 0.054(9) -0.013(9) 0.007(6) -0.017(8) C72 0.057(8) 0.104(11) 0.057(9) -0.006(8) 0.014(7) -0.039(7) C73 0.030(5) 0.084(9) 0.044(7) -0.005(6) -0.006(5) -0.009(5) C74 0.025(5) 0.096(10) 0.069(9) -0.016(7) -0.009(5) 0.003(5) C75 0.036(7) 0.070(9) 0.064(10) 0.003(8) -0.003(6) -0.001(6) C76 0.025(5) 0.128(12) 0.076(10) -0.029(9) -0.011(6) -0.004(6) C77 0.082(11) 0.106(16) 0.140(19) -0.020(14) -0.003(11) 0.001(11) C78 0.031(5) 0.093(9) 0.055(8) -0.013(7) -0.012(5) -0.011(5) C79 0.049(6) 0.053(7) 0.055(8) -0.010(6) -0.008(5) -0.010(5) C80 0.066(7) 0.038(7) 0.048(8) -0.006(6) 0.006(6) -0.008(5) C81 0.075(10) 0.072(11) 0.093(14) -0.037(10) -0.031(9) 0.027(8) C82 0.059(8) 0.091(11) 0.067(10) -0.019(8) -0.017(7) 0.028(7) C83 0.060(8) 0.055(8) 0.055(8) 0.000(7) -0.029(7) 0.003(6) C84 0.042(6) 0.037(6) 0.061(8) -0.004(6) -0.018(5) -0.006(4) C85 0.140(13) 0.077(11) 0.075(11) -0.006(9) 0.002(10) 0.020(10) C86 0.077(9) 0.106(13) 0.098(13) -0.054(11) -0.002(9) -0.005(8) C87 0.044(8) 0.057(11) 0.046(9) -0.001(8) -0.012(7) -0.002(7) C88 0.047(7) 0.072(10) 0.045(8) 0.005(7) -0.014(6) -0.004(6) C89 0.058(8) 0.039(7) 0.037(7) 0.006(6) 0.014(6) 0.003(6) C90 0.038(6) 0.054(10) 0.084(11) 0.033(9) 0.013(6) -0.010(6) C91 0.102(12) 0.087(14) 0.078(12) 0.050(11) 0.015(9) -0.021(10) C92 0.102(11) 0.031(8) 0.120(14) 0.018(8) 0.035(10) -0.019(7) C93 0.057(8) 0.099(13) 0.110(13) 0.018(10) 0.011(8) -0.035(8) C94 0.050(7) 0.117(14) 0.084(11) 0.007(10) 0.011(7) -0.032(8) C95 0.034(6) 0.083(10) 0.051(8) 0.032(7) 0.005(5) -0.001(5) C96 0.030(6) 0.069(9) 0.079(10) -0.013(8) 0.000(6) -0.015(5) Hg1 0.0296(3) 0.0462(4) 0.0580(4) -0.0031(3) 0.0079(3) -0.0051(2) Hg2 0.0369(3) 0.0525(4) 0.0394(4) 0.0035(3) -0.0093(3) -0.0046(3) N1 0.057(6) 0.093(9) 0.076(9) -0.018(8) -0.009(6) 0.000(6) N2 0.016(4) 0.057(6) 0.075(7) -0.005(5) -0.003(4) 0.000(4) N3 0.043(5) 0.076(8) 0.070(8) 0.012(6) -0.005(5) 0.003(5) N4 0.131(13) 0.048(8) 0.074(11) 0.024(8) -0.019(9) 0.001(8) N5 0.026(4) 0.042(5) 0.048(6) -0.011(4) -0.002(4) -0.004(3) N6 0.029(4) 0.079(7) 0.053(6) -0.015(6) 0.001(4) 0.008(4) N7 0.070(8) 0.094(12) 0.082(11) -0.003(9) 0.017(8) -0.014(8) N8 0.034(4) 0.060(6) 0.034(5) 0.003(5) -0.016(4) -0.004(4) N9 0.027(5) 0.143(12) 0.056(7) -0.003(7) -0.013(5) -0.029(6) N10 0.051(5) 0.068(8) 0.069(8) -0.026(6) -0.008(5) 0.000(5) N11 0.053(5) 0.038(5) 0.052(6) 0.006(5) -0.019(5) 0.003(4) N12 0.043(5) 0.061(7) 0.084(8) 0.017(6) 0.017(5) 0.007(5) O1 0.065(6) 0.057(7) 0.051(6) 0.018(5) 0.007(5) 0.019(5) O2 0.053(4) 0.072(6) 0.064(6) -0.010(5) 0.004(4) -0.014(4) O3 0.104(7) 0.076(7) 0.097(9) -0.022(7) -0.029(7) 0.003(5) O4 0.103(8) 0.069(9) 0.158(13) 0.007(10) 0.026(8) -0.043(7) O5 0.054(5) 0.053(5) 0.053(7) 0.000(5) -0.012(4) -0.007(4) O6 0.022(3) 0.073(6) 0.073(6) -0.002(4) 0.004(3) -0.011(3) O7 0.094(6) 0.078(6) 0.131(8) 0.000(6) -0.034(6) 0.007(5) O8 0.097(7) 0.126(9) 0.145(9) -0.069(7) 0.014(7) -0.022(6) O9 0.046(4) 0.070(6) 0.113(8) 0.017(6) -0.018(5) -0.028(4) O10 0.045(5) 0.075(7) 0.051(6) 0.013(5) 0.001(4) -0.010(4) O11 0.095(8) 0.095(9) 0.076(9) -0.034(7) -0.019(7) -0.024(7) O12 0.077(5) 0.054(6) 0.062(6) 0.005(5) -0.005(4) -0.005(4) O13 0.062(5) 0.075(6) 0.059(7) 0.016(6) -0.017(5) -0.016(4) O14 0.035(4) 0.109(7) 0.055(5) -0.015(5) 0.001(4) -0.007(4) O15 0.075(7) 0.065(8) 0.095(9) 0.013(7) -0.021(6) 0.012(6) O16 0.072(5) 0.081(6) 0.056(6) -0.010(5) 0.003(4) 0.004(4) S1 0.0326(13) 0.0628(19) 0.0543(19) -0.0010(16) 0.0039(12) 0.0012(12) S2 0.0333(12) 0.0443(16) 0.0516(19) -0.0018(14) -0.0034(12) -0.0064(10) S3 0.0383(14) 0.0552(18) 0.062(2) 0.0118(16) -0.0107(13) -0.0116(12) S4 0.0321(13) 0.083(2) 0.0458(18) -0.0045(16) -0.0075(12) -0.0062(13) _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 C15' O4 1.502(10) . ? C15' H15A 0.9600 . ? C15' H15B 0.9600 . ? C15' H15C 0.9600 . ? C39' O7 1.503(10) . ? C39' H39A 0.9600 . ? C39' H39B 0.9600 . ? C39' H39C 0.9600 . ? C15 O3 1.504(10) . ? C15 H15D 0.9600 . ? C15 H15E 0.9600 . ? C15 H15F 0.9600 . ? C39 O8 1.518(10) . ? C39 H39D 0.9600 . ? C39 H39E 0.9600 . ? C39 H39F 0.9600 . ? C1 C2 1.367(14) . ? C1 C10 1.467(14) . ? C1 S1 1.774(11) . ? C2 C3 1.378(16) . ? C2 H2 0.9300 . ? C3 C4 1.349(15) . ? C3 H3 0.9300 . ? C4 C5 1.469(15) . ? C4 H4 0.9300 . ? C5 C10 1.412(16) . ? C5 C6 1.419(16) . ? C6 C7 1.335(19) . ? C6 N1 1.411(18) . ? C7 C8 1.42(2) . ? C7 H7 0.9300 . ? C8 C9 1.362(15) . ? C8 H8 0.9300 . ? C9 C10 1.427(15) . ? C9 H9 0.9300 . ? C11 N1 1.454(19) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 N1 1.484(17) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 N2 1.430(18) . ? C13 C14 1.46(2) . ? C13 C16 1.537(17) . ? C13 H13 0.9800 . ? C14 O3 1.27(2) . ? C14 O4 1.287(19) . ? C16 C17 1.51(2) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C24 1.344(19) . ? C17 C18 1.46(2) . ? C18 C19 1.374(19) . ? C18 C23 1.400(15) . ? C19 C20 1.36(2) . ? C19 H19 0.9300 . ? C20 C21 1.40(2) . ? C20 H20 0.9300 . ? C21 C22 1.337(18) . ? C21 H21 0.9300 . ? C22 C23 1.414(17) . ? C22 H22 0.9300 . ? C23 N3 1.358(15) . ? C24 N3 1.417(15) . ? C24 H24 0.9300 . ? C25 C26 1.368(14) . ? C25 C34 1.445(13) . ? C25 S2 1.790(10) . ? C26 C27 1.428(17) . ? C26 H26 0.9300 . ? C27 C28 1.359(17) . ? C27 H27 0.9300 . ? C28 C29 1.412(16) . ? C28 H28 0.9300 . ? C29 C34 1.408(13) . ? C29 C30 1.466(19) . ? C30 C31 1.37(2) . ? C30 N4 1.40(2) . ? C31 C32 1.407(15) . ? C31 H31 0.9300 . ? C32 C33 1.346(15) . ? C32 H32 0.9300 . ? C33 C34 1.377(15) . ? C33 H33 0.9300 . ? C35 N4 1.46(2) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 N4 1.46(2) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 N5 1.452(18) . ? C37 C38 1.53(2) . ? C37 C40 1.608(19) . ? C37 H37 0.9800 . ? C38 O7 1.23(2) . ? C38 O8 1.28(2) . ? C40 C41 1.534(17) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C41 C48 1.380(18) . ? C41 C42 1.415(18) . ? C42 C47 1.408(14) . ? C42 C43 1.414(17) . ? C43 C44 1.320(17) . ? C43 H43 0.9300 . ? C44 C45 1.411(16) . ? C44 H44 0.9300 . ? C45 C46 1.359(16) . ? C45 H45 0.9300 . ? C46 C47 1.399(14) . ? C46 H46 0.9300 . ? C47 N6 1.379(13) . ? C48 N6 1.354(12) . ? C48 H48 0.9300 . ? C49 C50 1.361(13) . ? C49 C58 1.445(13) . ? C49 S3 1.764(10) . ? C50 C51 1.397(15) . ? C50 H50 0.9300 . ? C51 C52 1.343(16) . ? C51 H51 0.9300 . ? C52 C53 1.430(13) . ? C52 H52 0.9300 . ? C53 C58 1.396(14) . ? C53 C54 1.413(17) . ? C54 C55 1.369(17) . ? C54 N7 1.437(19) . ? C55 C56 1.417(18) . ? C55 H55 0.9300 . ? C56 C57 1.337(16) . ? C56 H56 0.9300 . ? C57 C58 1.423(14) . ? C57 H57 0.9300 . ? C59 N7 1.50(2) . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 N7 1.471(19) . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C61 N8 1.456(16) . ? C61 C64 1.492(19) . ? C61 C62 1.504(18) . ? C61 H61 0.9800 . ? C62 O11 1.209(15) . ? C62 O12 1.334(14) . ? C63 O12 1.425(13) . ? C63 H63A 0.9600 . ? C63 H63B 0.9600 . ? C63 H63C 0.9600 . ? C64 C65 1.507(18) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C65 C72 1.373(18) . ? C65 C66 1.388(19) . ? C66 C67 1.40(2) . ? C66 C71 1.437(15) . ? C67 C68 1.37(2) . ? C67 H67 0.9300 . ? C68 C69 1.45(2) . ? C68 H68 0.9300 . ? C69 C70 1.41(2) . ? C69 H69 0.9300 . ? C70 C71 1.38(2) . ? C70 H70 0.9300 . ? C71 N9 1.346(17) . ? C72 N9 1.338(15) . ? C72 H72 0.9300 . ? C73 C74 1.373(12) . ? C73 C84 1.432(14) . ? C73 S4 1.772(11) . ? C74 C76 1.408(16) . ? C74 H74 0.9300 . ? C75 O16 1.230(14) . ? C75 O15 1.330(15) . ? C75 C87 1.53(2) . ? C76 C78 1.349(15) . ? C76 H76 0.9300 . ? C77 O15 1.46(2) . ? C77 H77A 0.9600 . ? C77 H77B 0.9600 . ? C77 H77C 0.9600 . ? C78 C79 1.433(13) . ? C78 H78 0.9300 . ? C79 C84 1.406(15) . ? C79 C80 1.449(16) . ? C80 C81 1.407(16) . ? C80 N10 1.415(15) . ? C81 C82 1.40(2) . ? C81 H81 0.9300 . ? C82 C83 1.358(17) . ? C82 H82 0.9300 . ? C83 C84 1.423(13) . ? C83 H83 0.9300 . ? C85 N10 1.469(16) . ? C85 H85A 0.9600 . ? C85 H85B 0.9600 . ? C85 H85C 0.9600 . ? C86 N10 1.440(16) . ? C86 H86A 0.9600 . ? C86 H86B 0.9600 . ? C86 H86C 0.9600 . ? C87 N11 1.456(17) . ? C87 C88 1.524(19) . ? C87 H87 0.9800 . ? C88 C89 1.526(16) . ? C88 H88A 0.9700 . ? C88 H88B 0.9700 . ? C89 C96 1.320(16) . ? C89 C90 1.486(19) . ? C90 C91 1.38(2) . ? C90 C95 1.422(15) . ? C91 C92 1.34(2) . ? C91 H91 0.9300 . ? C92 C93 1.368(18) . ? C92 H92 0.9300 . ? C93 C94 1.341(19) . ? C93 H93 0.9300 . ? C94 C95 1.401(17) . ? C94 H94 0.9300 . ? C95 N12 1.406(15) . ? C96 N12 1.347(13) . ? C96 H96 0.9300 . ? Hg1 N2 2.042(10) . ? Hg1 N5 2.054(9) . ? Hg2 N8 2.033(7) . ? Hg2 N11 2.066(8) . ? N2 S1 1.598(8) . ? N3 H3A 0.8600 . ? N5 S2 1.598(8) . ? N6 H6 0.8600 . ? N8 S3 1.590(9) . ? N9 H9A 0.8600 . ? N11 S4 1.591(8) . ? N12 H12 0.8600 . ? O1 S1 1.432(11) . ? O2 S1 1.455(7) . ? O5 S2 1.429(9) . ? O6 S2 1.455(7) . ? O9 S3 1.438(7) . ? O10 S3 1.436(11) . ? O13 S4 1.443(9) . ? O14 S4 1.444(7) . ? 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 O4 C15' H15A 109.5 . . ? O4 C15' H15B 109.5 . . ? O4 C15' H15C 109.5 . . ? O7 C39' H39A 109.5 . . ? O7 C39' H39B 109.5 . . ? O7 C39' H39C 109.5 . . ? O3 C15 H15D 109.5 . . ? O3 C15 H15E 109.5 . . ? H15D C15 H15E 109.5 . . ? O3 C15 H15F 109.5 . . ? H15D C15 H15F 109.5 . . ? H15E C15 H15F 109.5 . . ? O8 C39 H39D 109.5 . . ? O8 C39 H39E 109.5 . . ? H39D C39 H39E 109.5 . . ? O8 C39 H39F 109.5 . . ? H39D C39 H39F 109.5 . . ? H39E C39 H39F 109.5 . . ? C2 C1 C10 120.0(11) . . ? C2 C1 S1 119.6(9) . . ? C10 C1 S1 120.4(8) . . ? C1 C2 C3 121.7(10) . . ? C1 C2 H2 119.1 . . ? C3 C2 H2 119.1 . . ? C4 C3 C2 120.6(10) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C3 C4 C5 121.8(11) . . ? C3 C4 H4 119.1 . . ? C5 C4 H4 119.1 . . ? C10 C5 C6 120.0(12) . . ? C10 C5 C4 117.1(10) . . ? C6 C5 C4 122.9(12) . . ? C7 C6 N1 122.1(13) . . ? C7 C6 C5 120.2(14) . . ? N1 C6 C5 117.8(12) . . ? C6 C7 C8 119.7(12) . . ? C6 C7 H7 120.1 . . ? C8 C7 H7 120.1 . . ? C9 C8 C7 122.5(13) . . ? C9 C8 H8 118.8 . . ? C7 C8 H8 118.8 . . ? C8 C9 C10 118.4(13) . . ? C8 C9 H9 120.8 . . ? C10 C9 H9 120.8 . . ? C5 C10 C9 118.5(11) . . ? C5 C10 C1 118.4(10) . . ? C9 C10 C1 122.8(11) . . ? N1 C11 H11A 109.5 . . ? N1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? N1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N2 C13 C14 115.5(16) . . ? N2 C13 C16 112.5(13) . . ? C14 C13 C16 108.9(14) . . ? N2 C13 H13 106.5 . . ? C14 C13 H13 106.5 . . ? C16 C13 H13 106.5 . . ? O3 C14 O4 120.7(18) . . ? O3 C14 C13 118.9(16) . . ? O4 C14 C13 120(2) . . ? C17 C16 C13 116.2(13) . . ? C17 C16 H16A 108.2 . . ? C13 C16 H16A 108.2 . . ? C17 C16 H16B 108.2 . . ? C13 C16 H16B 108.2 . . ? H16A C16 H16B 107.4 . . ? C24 C17 C18 108.0(14) . . ? C24 C17 C16 125.1(17) . . ? C18 C17 C16 127.0(15) . . ? C19 C18 C23 120.8(14) . . ? C19 C18 C17 133.3(13) . . ? C23 C18 C17 105.8(12) . . ? C20 C19 C18 117.6(15) . . ? C20 C19 H19 121.2 . . ? C18 C19 H19 121.2 . . ? C19 C20 C21 122.8(15) . . ? C19 C20 H20 118.6 . . ? C21 C20 H20 118.6 . . ? C22 C21 C20 120.3(14) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C23 118.4(12) . . ? C21 C22 H22 120.8 . . ? C23 C22 H22 120.8 . . ? N3 C23 C18 109.0(11) . . ? N3 C23 C22 131.0(12) . . ? C18 C23 C22 119.9(13) . . ? C17 C24 N3 108.6(13) . . ? C17 C24 H24 125.7 . . ? N3 C24 H24 125.7 . . ? C26 C25 C34 122.2(10) . . ? C26 C25 S2 115.8(8) . . ? C34 C25 S2 121.8(8) . . ? C25 C26 C27 119.7(11) . . ? C25 C26 H26 120.1 . . ? C27 C26 H26 120.1 . . ? C28 C27 C26 119.4(13) . . ? C28 C27 H27 120.3 . . ? C26 C27 H27 120.3 . . ? C27 C28 C29 121.4(12) . . ? C27 C28 H28 119.3 . . ? C29 C28 H28 119.3 . . ? C34 C29 C28 120.8(10) . . ? C34 C29 C30 120.1(12) . . ? C28 C29 C30 119.0(12) . . ? C31 C30 N4 124.8(15) . . ? C31 C30 C29 115.8(14) . . ? N4 C30 C29 119.3(15) . . ? C30 C31 C32 122.2(12) . . ? C30 C31 H31 118.9 . . ? C32 C31 H31 118.9 . . ? C33 C32 C31 121.4(11) . . ? C33 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C32 C33 C34 120.2(11) . . ? C32 C33 H33 119.9 . . ? C34 C33 H33 119.9 . . ? C33 C34 C29 120.1(10) . . ? C33 C34 C25 123.7(9) . . ? C29 C34 C25 116.2(9) . . ? N4 C35 H35A 109.5 . . ? N4 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? N4 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N4 C36 H36A 109.5 . . ? N4 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? N4 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N5 C37 C38 108.6(15) . . ? N5 C37 C40 110.7(11) . . ? C38 C37 C40 112.0(13) . . ? N5 C37 H37 108.5 . . ? C38 C37 H37 108.5 . . ? C40 C37 H37 108.5 . . ? O7 C38 O8 127(2) . . ? O7 C38 C37 119.0(16) . . ? O8 C38 C37 114(2) . . ? C41 C40 C37 113.4(13) . . ? C41 C40 H40A 108.9 . . ? C37 C40 H40A 108.9 . . ? C41 C40 H40B 108.9 . . ? C37 C40 H40B 108.9 . . ? H40A C40 H40B 107.7 . . ? C48 C41 C42 107.9(12) . . ? C48 C41 C40 124.1(14) . . ? C42 C41 C40 127.9(14) . . ? C47 C42 C43 116.8(10) . . ? C47 C42 C41 106.7(11) . . ? C43 C42 C41 136.5(11) . . ? C44 C43 C42 121.4(11) . . ? C44 C43 H43 119.3 . . ? C42 C43 H43 119.3 . . ? C43 C44 C45 119.5(12) . . ? C43 C44 H44 120.2 . . ? C45 C44 H44 120.2 . . ? C46 C45 C44 123.5(10) . . ? C46 C45 H45 118.3 . . ? C44 C45 H45 118.3 . . ? C45 C46 C47 115.4(10) . . ? C45 C46 H46 122.3 . . ? C47 C46 H46 122.3 . . ? N6 C47 C46 130.0(10) . . ? N6 C47 C42 106.8(9) . . ? C46 C47 C42 123.2(10) . . ? N6 C48 C41 108.2(11) . . ? N6 C48 H48 125.9 . . ? C41 C48 H48 125.9 . . ? C50 C49 C58 119.3(9) . . ? C50 C49 S3 118.6(8) . . ? C58 C49 S3 122.0(7) . . ? C49 C50 C51 121.6(10) . . ? C49 C50 H50 119.2 . . ? C51 C50 H50 119.2 . . ? C52 C51 C50 120.4(10) . . ? C52 C51 H51 119.8 . . ? C50 C51 H51 119.8 . . ? C51 C52 C53 120.6(11) . . ? C51 C52 H52 119.7 . . ? C53 C52 H52 119.7 . . ? C58 C53 C54 118.4(10) . . ? C58 C53 C52 119.4(9) . . ? C54 C53 C52 122.2(11) . . ? C55 C54 C53 121.6(12) . . ? C55 C54 N7 121.7(14) . . ? C53 C54 N7 116.7(13) . . ? C54 C55 C56 117.3(11) . . ? C54 C55 H55 121.3 . . ? C56 C55 H55 121.3 . . ? C57 C56 C55 123.5(12) . . ? C57 C56 H56 118.2 . . ? C55 C56 H56 118.2 . . ? C56 C57 C58 118.5(12) . . ? C56 C57 H57 120.8 . . ? C58 C57 H57 120.8 . . ? C53 C58 C57 120.2(9) . . ? C53 C58 C49 118.5(8) . . ? C57 C58 C49 121.3(10) . . ? N7 C59 H59A 109.5 . . ? N7 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? N7 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? N7 C60 H60A 109.5 . . ? N7 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? N7 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N8 C61 C64 113.6(10) . . ? N8 C61 C62 114.5(11) . . ? C64 C61 C62 107.8(12) . . ? N8 C61 H61 106.8 . . ? C64 C61 H61 106.8 . . ? C62 C61 H61 106.8 . . ? O11 C62 O12 123.7(13) . . ? O11 C62 C61 122.1(13) . . ? O12 C62 C61 114.2(11) . . ? O12 C63 H63A 109.5 . . ? O12 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? O12 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C61 C64 C65 117.5(12) . . ? C61 C64 H64A 107.9 . . ? C65 C64 H64A 107.9 . . ? C61 C64 H64B 107.9 . . ? C65 C64 H64B 107.9 . . ? H64A C64 H64B 107.2 . . ? C72 C65 C66 106.9(12) . . ? C72 C65 C64 126.5(14) . . ? C66 C65 C64 126.5(13) . . ? C65 C66 C67 139.8(13) . . ? C65 C66 C71 107.5(13) . . ? C67 C66 C71 112.6(14) . . ? C68 C67 C66 129.0(16) . . ? C68 C67 H67 115.5 . . ? C66 C67 H67 115.5 . . ? C67 C68 C69 114.6(17) . . ? C67 C68 H68 122.7 . . ? C69 C68 H68 122.7 . . ? C70 C69 C68 120.9(14) . . ? C70 C69 H69 119.6 . . ? C68 C69 H69 119.6 . . ? C71 C70 C69 119.2(13) . . ? C71 C70 H70 120.4 . . ? C69 C70 H70 120.4 . . ? N9 C71 C70 131.5(12) . . ? N9 C71 C66 105.1(12) . . ? C70 C71 C66 123.5(16) . . ? N9 C72 C65 108.8(14) . . ? N9 C72 H72 125.6 . . ? C65 C72 H72 125.6 . . ? C74 C73 C84 121.3(10) . . ? C74 C73 S4 117.6(9) . . ? C84 C73 S4 121.1(7) . . ? C73 C74 C76 119.5(11) . . ? C73 C74 H74 120.3 . . ? C76 C74 H74 120.3 . . ? O16 C75 O15 123.9(14) . . ? O16 C75 C87 122.8(12) . . ? O15 C75 C87 113.3(13) . . ? C78 C76 C74 121.0(9) . . ? C78 C76 H76 119.5 . . ? C74 C76 H76 119.5 . . ? O15 C77 H77A 109.5 . . ? O15 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? O15 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C76 C78 C79 120.6(11) . . ? C76 C78 H78 119.7 . . ? C79 C78 H78 119.7 . . ? C84 C79 C78 119.3(10) . . ? C84 C79 C80 120.8(9) . . ? C78 C79 C80 119.8(10) . . ? C81 C80 N10 122.6(12) . . ? C81 C80 C79 117.7(12) . . ? N10 C80 C79 119.1(10) . . ? C82 C81 C80 120.0(14) . . ? C82 C81 H81 120.0 . . ? C80 C81 H81 120.0 . . ? C83 C82 C81 121.5(11) . . ? C83 C82 H82 119.3 . . ? C81 C82 H82 119.3 . . ? C82 C83 C84 121.7(12) . . ? C82 C83 H83 119.2 . . ? C84 C83 H83 119.2 . . ? C79 C84 C83 117.4(11) . . ? C79 C84 C73 117.9(8) . . ? C83 C84 C73 124.6(11) . . ? N10 C85 H85A 109.5 . . ? N10 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? N10 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? N10 C86 H86A 109.5 . . ? N10 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? N10 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? N11 C87 C88 110.9(12) . . ? N11 C87 C75 111.3(12) . . ? C88 C87 C75 112.2(12) . . ? N11 C87 H87 107.4 . . ? C88 C87 H87 107.4 . . ? C75 C87 H87 107.4 . . ? C87 C88 C89 111.4(12) . . ? C87 C88 H88A 109.3 . . ? C89 C88 H88A 109.3 . . ? C87 C88 H88B 109.3 . . ? C89 C88 H88B 109.3 . . ? H88A C88 H88B 108.0 . . ? C96 C89 C90 105.5(11) . . ? C96 C89 C88 127.2(13) . . ? C90 C89 C88 126.7(11) . . ? C91 C90 C95 117.1(14) . . ? C91 C90 C89 136.5(14) . . ? C95 C90 C89 106.2(12) . . ? C92 C91 C90 118.7(16) . . ? C92 C91 H91 120.6 . . ? C90 C91 H91 120.6 . . ? C91 C92 C93 125.2(15) . . ? C91 C92 H92 117.4 . . ? C93 C92 H92 117.4 . . ? C94 C93 C92 118.0(14) . . ? C94 C93 H93 121.0 . . ? C92 C93 H93 121.0 . . ? C93 C94 C95 119.5(12) . . ? C93 C94 H94 120.2 . . ? C95 C94 H94 120.2 . . ? C94 C95 N12 132.7(10) . . ? C94 C95 C90 121.1(13) . . ? N12 C95 C90 106.1(11) . . ? C89 C96 N12 113.3(12) . . ? C89 C96 H96 123.4 . . ? N12 C96 H96 123.4 . . ? N2 Hg1 N5 173.2(4) . . ? N8 Hg2 N11 171.0(4) . . ? C6 N1 C11 114.9(13) . . ? C6 N1 C12 116.0(13) . . ? C11 N1 C12 113.9(13) . . ? C13 N2 S1 120.3(8) . . ? C13 N2 Hg1 120.2(8) . . ? S1 N2 Hg1 117.2(6) . . ? C23 N3 C24 108.6(11) . . ? C23 N3 H3A 125.7 . . ? C24 N3 H3A 125.7 . . ? C30 N4 C35 112.9(14) . . ? C30 N4 C36 115.1(16) . . ? C35 N4 C36 108.3(15) . . ? C37 N5 S2 117.3(9) . . ? C37 N5 Hg1 123.2(8) . . ? S2 N5 Hg1 119.5(5) . . ? C48 N6 C47 110.4(9) . . ? C48 N6 H6 124.8 . . ? C47 N6 H6 124.8 . . ? C54 N7 C60 115.0(14) . . ? C54 N7 C59 112.2(14) . . ? C60 N7 C59 112.0(16) . . ? C61 N8 S3 117.3(7) . . ? C61 N8 Hg2 123.6(7) . . ? S3 N8 Hg2 119.0(5) . . ? C72 N9 C71 111.7(10) . . ? C72 N9 H9A 124.2 . . ? C71 N9 H9A 124.2 . . ? C80 N10 C86 117.4(11) . . ? C80 N10 C85 114.0(10) . . ? C86 N10 C85 108.6(12) . . ? C87 N11 S4 120.5(7) . . ? C87 N11 Hg2 118.5(7) . . ? S4 N11 Hg2 116.4(5) . . ? C96 N12 C95 108.9(9) . . ? C96 N12 H12 125.6 . . ? C95 N12 H12 125.6 . . ? C14 O3 C15 106.2(19) . . ? C14 O4 C15' 111(2) . . ? C38 O7 C39' 98.3(19) . . ? C38 O8 C39 99(2) . . ? C62 O12 C63 118.0(11) . . ? C75 O15 C77 115.6(14) . . ? O1 S1 O2 118.3(5) . . ? O1 S1 N2 106.9(5) . . ? O2 S1 N2 110.0(5) . . ? O1 S1 C1 110.3(6) . . ? O2 S1 C1 105.6(5) . . ? N2 S1 C1 104.9(5) . . ? O5 S2 O6 117.9(4) . . ? O5 S2 N5 108.3(5) . . ? O6 S2 N5 109.0(4) . . ? O5 S2 C25 109.6(5) . . ? O6 S2 C25 106.4(5) . . ? N5 S2 C25 104.8(4) . . ? O10 S3 O9 118.1(6) . . ? O10 S3 N8 106.9(5) . . ? O9 S3 N8 110.0(5) . . ? O10 S3 C49 110.6(6) . . ? O9 S3 C49 105.9(5) . . ? N8 S3 C49 104.6(5) . . ? O13 S4 O14 117.3(6) . . ? O13 S4 N11 106.7(5) . . ? O14 S4 N11 111.3(5) . . ? O13 S4 C73 109.9(6) . . ? O14 S4 C73 105.8(4) . . ? N11 S4 C73 105.3(5) . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.875 _refine_diff_density_min -0.608 _refine_diff_density_rms 0.099