# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author 'Makoto Fujita' _publ_contact_author_address ; Dept. of Applied Chemistry University of Tokyo Graduate School of Engineering Hongo Bunkyo-ku Tokyo 113-8656 JAPAN ; _publ_contact_author_email MFUJITA@APPCHEM.T.U-TOKYO.AC.JP _publ_section_title ; Ru(II)-cornered coordination cage that senses guest inclusion by color change ; _publ_contact_author_name 'Makoto Fujita' loop_ _publ_author_name K.Yamashita A.Hori M.Kawano M.Fujita # Attachment 'yamashita.cif' data_cage1 _database_code_depnum_ccdc_archive 'CCDC 657242' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C120 H281 N31 O91.50 Ru6 S24' _chemical_formula_weight 4990.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 28.043(5) _cell_length_b 28.463(5) _cell_length_c 37.746(6) _cell_angle_alpha 81.553(2) _cell_angle_beta 70.715(2) _cell_angle_gamma 72.193(2) _cell_volume 27040(8) _cell_formula_units_Z 4 _cell_measurement_temperature 80(2) _cell_measurement_reflns_used 37566 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 23.4 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10392 _exptl_absorpt_coefficient_mu 0.587 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.9172 _exptl_absorpt_correction_T_max 0.9769 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 80(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine focus rotating anode' _diffrn_radiation_monochromator foucusing_mirror _diffrn_measurement_device_type 'Bruker APEX-II CCD area detector system' _diffrn_measurement_method omega_scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 315324 _diffrn_reflns_av_R_equivalents 0.0741 _diffrn_reflns_av_sigmaI/netI 0.1360 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 27.90 _reflns_number_total 125585 _reflns_number_gt 49251 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2.0-2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XP' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The disordered thioether ligands of Ru1A, Ru4A, Ru6A, Ru3B, Ru4B, Ru5B, and Ru6B were refined with proper restraints for thermal temperature factors and bond lengths. Because of too many parameters for full matrix refinement, BLOC refinement was performed. Although many water molecules and nitrate anions were severely disordered, resulting in a high R factor, the frameworks of Ru-cages were well-determined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type userblock _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^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_number_reflns 125585 _refine_ls_number_parameters 5055 _refine_ls_number_restraints 5351 _refine_ls_R_factor_all 0.2492 _refine_ls_R_factor_gt 0.1217 _refine_ls_wR_factor_ref 0.4245 _refine_ls_wR_factor_gt 0.3486 _refine_ls_goodness_of_fit_ref 1.218 _refine_ls_restrained_S_all 1.217 _refine_ls_shift/su_max 0.060 _refine_ls_shift/su_mean 0.002 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 Ru1A Ru 1.05014(3) 0.16288(3) 0.04545(2) 0.04433(19) Uani 1 1 d D . . Ru2A Ru 1.06278(5) 0.25220(4) 0.37519(3) 0.0796(3) Uani 1 1 d . . . Ru3A Ru 0.63438(4) 0.17016(3) 0.34079(2) 0.0596(2) Uani 1 1 d . . . Ru4A Ru 0.60795(3) 0.52395(3) 0.07612(3) 0.0524(2) Uani 1 1 d D . . Ru5A Ru 1.03186(3) 0.60928(3) 0.10046(3) 0.0497(2) Uani 1 1 d . . . Ru6A Ru 0.62878(5) 0.61254(4) 0.41240(3) 0.0862(4) Uani 1 1 d D . . S11A S 1.13106(10) 0.17362(9) 0.04390(7) 0.0505(6) Uani 1 1 d DU A . S13A S 0.98532(11) 0.13334(10) 0.03587(9) 0.0609(7) Uani 1 1 d DU A . S14A S 1.07932(11) 0.17294(10) -0.01840(8) 0.0590(7) Uani 1 1 d DU A . C11A C 1.1746(11) 0.1123(5) 0.0530(11) 0.057(6) Uani 0.417(15) 1 d PDU A 1 H11G H 1.2118 0.1115 0.0398 0.068 Uiso 0.417(15) 1 calc PR A 1 H11H H 1.1703 0.1067 0.0803 0.068 Uiso 0.417(15) 1 calc PR A 1 C12A C 1.1611(7) 0.0732(8) 0.0397(8) 0.057(5) Uani 0.417(15) 1 d PDU A 1 H12A H 1.1742 0.0415 0.0528 0.068 Uiso 0.417(15) 1 calc PR A 1 H12B H 1.1800 0.0699 0.0126 0.068 Uiso 0.417(15) 1 calc PR A 1 S12A S 1.0983(3) 0.0821(2) 0.0460(3) 0.081(5) Uani 0.417(15) 1 d PDU A 1 C13A C 1.0702(9) 0.0458(8) 0.0368(10) 0.080(6) Uani 0.417(15) 1 d PDU A 1 H13A H 1.0867 0.0377 0.0101 0.097 Uiso 0.417(15) 1 calc PR A 1 H13B H 1.0769 0.0146 0.0522 0.097 Uiso 0.417(15) 1 calc PR A 1 C14A C 1.0130(8) 0.0659(6) 0.0438(12) 0.082(8) Uani 0.417(15) 1 d PDU A 1 H14A H 0.9956 0.0568 0.0702 0.099 Uiso 0.417(15) 1 calc PR A 1 H14B H 1.0027 0.0487 0.0278 0.099 Uiso 0.417(15) 1 calc PR A 1 C11C C 1.1647(8) 0.1087(5) 0.0554(9) 0.067(5) Uani 0.583(15) 1 d PDU A 2 H11I H 1.1911 0.0949 0.0319 0.081 Uiso 0.583(15) 1 calc PR A 2 H11J H 1.1843 0.1098 0.0726 0.081 Uiso 0.583(15) 1 calc PR A 2 C12C C 1.1332(7) 0.0734(7) 0.0724(6) 0.082(5) Uani 0.583(15) 1 d PDU A 2 H12C H 1.1178 0.0781 0.0998 0.098 Uiso 0.583(15) 1 calc PR A 2 H12D H 1.1567 0.0393 0.0690 0.098 Uiso 0.583(15) 1 calc PR A 2 S12C S 1.0865(2) 0.0796(2) 0.0546(2) 0.090(4) Uani 0.583(15) 1 d PDU A 2 C13C C 1.0394(8) 0.0529(8) 0.0697(7) 0.093(6) Uani 0.583(15) 1 d PDU A 2 H13C H 1.0556 0.0170 0.0668 0.112 Uiso 0.583(15) 1 calc PR A 2 H13D H 1.0234 0.0579 0.0970 0.112 Uiso 0.583(15) 1 calc PR A 2 C14C C 0.9962(8) 0.0674(5) 0.0528(8) 0.089(7) Uani 0.583(15) 1 d PDU A 2 H14C H 0.9636 0.0625 0.0717 0.107 Uiso 0.583(15) 1 calc PR A 2 H14D H 1.0050 0.0465 0.0315 0.107 Uiso 0.583(15) 1 calc PR A 2 C15A C 1.0019(5) 0.1339(5) -0.0150(4) 0.083(3) Uani 1 1 d U . . H15A H 0.9909 0.1074 -0.0218 0.099 Uiso 1 1 calc R A . H15B H 0.9822 0.1659 -0.0242 0.099 Uiso 1 1 calc R . . C16A C 1.0617(5) 0.1263(5) -0.0348(4) 0.080(3) Uani 1 1 d U A . H16A H 1.0692 0.1300 -0.0624 0.096 Uiso 1 1 calc R . . H16B H 1.0818 0.0929 -0.0281 0.096 Uiso 1 1 calc R . . C17A C 1.1496(4) 0.1541(5) -0.0307(3) 0.069(3) Uani 1 1 d U . . H17A H 1.1626 0.1180 -0.0262 0.082 Uiso 1 1 calc R A . H17B H 1.1653 0.1627 -0.0576 0.082 Uiso 1 1 calc R . . C18A C 1.1642(4) 0.1817(4) -0.0059(3) 0.059(2) Uani 1 1 d U A . H18A H 1.1554 0.2174 -0.0134 0.071 Uiso 1 1 calc R . . H18B H 1.2027 0.1700 -0.0102 0.071 Uiso 1 1 calc R . . S21A S 1.14425(16) 0.24503(12) 0.32899(11) 0.0863(10) Uani 1 1 d U . . S22A S 1.0975(2) 0.28755(18) 0.40772(14) 0.1251(16) Uani 1 1 d U . . S23A S 0.99389(19) 0.25733(14) 0.43264(10) 0.0996(12) Uani 1 1 d U . . S24A S 1.0982(2) 0.17459(13) 0.39678(12) 0.1071(14) Uani 1 1 d U . . C21A C 1.1746(7) 0.2861(6) 0.3424(5) 0.115(4) Uani 1 1 d U . . H21G H 1.2035 0.2658 0.3524 0.137 Uiso 1 1 calc R . . H21H H 1.1901 0.3053 0.3198 0.137 Uiso 1 1 calc R . . C22A C 1.1369(9) 0.3203(7) 0.3707(5) 0.146(6) Uani 1 1 d U . . H22A H 1.1138 0.3468 0.3589 0.176 Uiso 1 1 calc R . . H22B H 1.1558 0.3358 0.3814 0.176 Uiso 1 1 calc R . . C23A C 1.0423(9) 0.3253(7) 0.4360(6) 0.157(7) Uani 1 1 d U . . H23A H 1.0531 0.3423 0.4518 0.188 Uiso 1 1 calc R . . H23B H 1.0254 0.3510 0.4198 0.188 Uiso 1 1 calc R . . C24A C 1.0031(9) 0.3014(7) 0.4606(5) 0.140(5) Uani 1 1 d U . . H24A H 0.9693 0.3265 0.4707 0.168 Uiso 1 1 calc R . . H24B H 1.0150 0.2833 0.4820 0.168 Uiso 1 1 calc R . . C25A C 1.0129(8) 0.1997(6) 0.4597(4) 0.124(5) Uani 1 1 d U . . H25A H 0.9996 0.2061 0.4868 0.149 Uiso 1 1 calc R . . H25B H 0.9966 0.1754 0.4557 0.149 Uiso 1 1 calc R . . C26A C 1.0744(9) 0.1774(7) 0.4479(5) 0.147(6) Uani 1 1 d U . . H26A H 1.0837 0.1439 0.4598 0.176 Uiso 1 1 calc R . . H26B H 1.0907 0.1986 0.4560 0.176 Uiso 1 1 calc R . . C27A C 1.1656(7) 0.1704(6) 0.3835(5) 0.122(4) Uani 1 1 d U . . H27A H 1.1720 0.1938 0.3972 0.147 Uiso 1 1 calc R . . H27B H 1.1860 0.1365 0.3888 0.147 Uiso 1 1 calc R . . C28A C 1.1812(7) 0.1838(5) 0.3407(5) 0.108(4) Uani 1 1 d U . . H28A H 1.1753 0.1593 0.3276 0.130 Uiso 1 1 calc R . . H28B H 1.2191 0.1818 0.3314 0.130 Uiso 1 1 calc R . . S31A S 0.63049(14) 0.14895(12) 0.28392(9) 0.0755(9) Uani 1 1 d U . . S32A S 0.66241(13) 0.08731(10) 0.35412(9) 0.0706(8) Uani 1 1 d U . . S33A S 0.62209(13) 0.17911(11) 0.40432(8) 0.0699(8) Uani 1 1 d U . . S34A S 0.54823(15) 0.17009(15) 0.36221(10) 0.0909(11) Uani 1 1 d U . . C31A C 0.6493(6) 0.0822(5) 0.2873(4) 0.094(4) Uani 1 1 d U . . H31G H 0.6322 0.0703 0.2726 0.113 Uiso 1 1 calc R . . H31H H 0.6878 0.0700 0.2757 0.113 Uiso 1 1 calc R . . C32A C 0.6342(6) 0.0596(5) 0.3289(4) 0.091(3) Uani 1 1 d U . . H32A H 0.6489 0.0232 0.3295 0.109 Uiso 1 1 calc R . . H32B H 0.5956 0.0676 0.3400 0.109 Uiso 1 1 calc R . . C33A C 0.6293(6) 0.0802(4) 0.4036(3) 0.088(4) Uani 1 1 d U . . H33A H 0.5912 0.0859 0.4078 0.105 Uiso 1 1 calc R . . H33B H 0.6434 0.0462 0.4131 0.105 Uiso 1 1 calc R . . C34A C 0.6374(5) 0.1155(4) 0.4235(3) 0.079(3) Uani 1 1 d U . . H34A H 0.6746 0.1051 0.4232 0.095 Uiso 1 1 calc R . . H34B H 0.6154 0.1144 0.4500 0.095 Uiso 1 1 calc R . . C35A C 0.5494(5) 0.1982(6) 0.4266(4) 0.099(4) Uani 1 1 d U . . H35A H 0.5380 0.1702 0.4423 0.119 Uiso 1 1 calc R . . H35B H 0.5397 0.2259 0.4431 0.119 Uiso 1 1 calc R . . C36A C 0.5217(6) 0.2146(6) 0.3959(4) 0.113(5) Uani 1 1 d U . . H36A H 0.5267 0.2469 0.3839 0.136 Uiso 1 1 calc R . . H36B H 0.4835 0.2185 0.4072 0.136 Uiso 1 1 calc R . . C37A C 0.5257(6) 0.1935(6) 0.3228(4) 0.101(4) Uani 1 1 d U . . H37A H 0.4888 0.1930 0.3285 0.121 Uiso 1 1 calc R . . H37B H 0.5274 0.2281 0.3162 0.121 Uiso 1 1 calc R . . C38A C 0.5604(6) 0.1613(6) 0.2904(4) 0.093(3) Uani 1 1 d U . . H38A H 0.5530 0.1777 0.2670 0.111 Uiso 1 1 calc R . . H38B H 0.5514 0.1295 0.2946 0.111 Uiso 1 1 calc R . . S41A S 0.60088(12) 0.44737(10) 0.06432(9) 0.0676(8) Uani 1 1 d DU B . S43A S 0.59857(11) 0.60908(9) 0.07818(8) 0.0559(7) Uani 1 1 d DU B . C41A C 0.5294(6) 0.4565(9) 0.0784(10) 0.083(8) Uani 0.562(12) 1 d PDU B 1 H41G H 0.5215 0.4378 0.0619 0.100 Uiso 0.562(12) 1 calc PR B 1 H41H H 0.5177 0.4428 0.1045 0.100 Uiso 0.562(12) 1 calc PR B 1 C42A C 0.4981(9) 0.5108(8) 0.0763(8) 0.094(6) Uani 0.562(12) 1 d PDU B 1 H42A H 0.4600 0.5141 0.0863 0.113 Uiso 0.562(12) 1 calc PR B 1 H42B H 0.5062 0.5240 0.0499 0.113 Uiso 0.562(12) 1 calc PR B 1 S42A S 0.51686(18) 0.54469(18) 0.10405(16) 0.061(2) Uani 0.562(12) 1 d PDU B 1 C43A C 0.4954(7) 0.6077(5) 0.0865(6) 0.060(4) Uani 0.562(12) 1 d PDU B 1 H43A H 0.5030 0.6093 0.0588 0.072 Uiso 0.562(12) 1 calc PR B 1 H43B H 0.4572 0.6218 0.0981 0.072 Uiso 0.562(12) 1 calc PR B 1 C44A C 0.5266(5) 0.6354(8) 0.0974(10) 0.061(6) Uani 0.562(12) 1 d PDU B 1 H44A H 0.5168 0.6347 0.1251 0.073 Uiso 0.562(12) 1 calc PR B 1 H44B H 0.5170 0.6704 0.0882 0.073 Uiso 0.562(12) 1 calc PR B 1 C41C C 0.5302(6) 0.4522(12) 0.0851(12) 0.081(9) Uani 0.438(12) 1 d PDU B 2 H41I H 0.5147 0.4543 0.0646 0.098 Uiso 0.438(12) 1 calc PR B 2 H41J H 0.5259 0.4219 0.1009 0.098 Uiso 0.438(12) 1 calc PR B 2 C42C C 0.5005(11) 0.4974(8) 0.1089(9) 0.088(7) Uani 0.438(12) 1 d PDU B 2 H42C H 0.5094 0.4925 0.1327 0.106 Uiso 0.438(12) 1 calc PR B 2 H42D H 0.4620 0.5033 0.1149 0.106 Uiso 0.438(12) 1 calc PR B 2 S42C S 0.5215(3) 0.5482(3) 0.0805(2) 0.073(3) Uani 0.438(12) 1 d PDU B 2 C43C C 0.4999(10) 0.5975(8) 0.1118(7) 0.072(6) Uani 0.438(12) 1 d PDU B 2 H43C H 0.4613 0.6113 0.1181 0.087 Uiso 0.438(12) 1 calc PR B 2 H43D H 0.5085 0.5846 0.1354 0.087 Uiso 0.438(12) 1 calc PR B 2 C44C C 0.5266(6) 0.6379(9) 0.0933(13) 0.065(7) Uani 0.438(12) 1 d PDU B 2 H44C H 0.5175 0.6635 0.1114 0.078 Uiso 0.438(12) 1 calc PR B 2 H44D H 0.5148 0.6537 0.0714 0.078 Uiso 0.438(12) 1 calc PR B 2 C45A C 0.6110(12) 0.6346(7) 0.0304(4) 0.065(6) Uani 0.525(12) 1 d PDU B 1 H45A H 0.5776 0.6534 0.0255 0.078 Uiso 0.525(12) 1 calc PR B 1 H45B H 0.6335 0.6571 0.0258 0.078 Uiso 0.525(12) 1 calc PR B 1 C46A C 0.6405(7) 0.5885(6) 0.0034(6) 0.061(4) Uani 0.525(12) 1 d PDU B 1 H46A H 0.6760 0.5723 0.0058 0.073 Uiso 0.525(12) 1 calc PR B 1 H46B H 0.6440 0.5999 -0.0232 0.073 Uiso 0.525(12) 1 calc PR B 1 S44A S 0.6014(2) 0.5472(2) 0.01819(16) 0.060(2) Uani 0.525(12) 1 d PDU B 1 C47A C 0.6406(9) 0.4926(6) -0.0045(6) 0.080(5) Uani 0.525(12) 1 d PDU B 1 H47A H 0.6437 0.4972 -0.0316 0.096 Uiso 0.525(12) 1 calc PR B 1 H47B H 0.6763 0.4843 -0.0019 0.096 Uiso 0.525(12) 1 calc PR B 1 C48A C 0.614(2) 0.4486(12) 0.0145(5) 0.091(7) Uani 0.525(12) 1 d PDU B 1 H48A H 0.6376 0.4166 0.0046 0.110 Uiso 0.525(12) 1 calc PR B 1 H48B H 0.5805 0.4544 0.0085 0.110 Uiso 0.525(12) 1 calc PR B 1 C45C C 0.6178(14) 0.6261(8) 0.0286(4) 0.068(7) Uani 0.475(12) 1 d PDU B 2 H45C H 0.6040 0.6623 0.0249 0.081 Uiso 0.475(12) 1 calc PR B 2 H45D H 0.6566 0.6176 0.0188 0.081 Uiso 0.475(12) 1 calc PR B 2 C46C C 0.5965(11) 0.5987(6) 0.0049(8) 0.081(6) Uani 0.475(12) 1 d PDU B 2 H46C H 0.6048 0.6107 -0.0218 0.097 Uiso 0.475(12) 1 calc PR B 2 H46D H 0.5580 0.6039 0.0156 0.097 Uiso 0.475(12) 1 calc PR B 2 S44C S 0.6305(3) 0.5363(2) 0.00969(17) 0.069(3) Uani 0.475(12) 1 d PDU B 2 C47C C 0.5898(11) 0.5092(10) -0.0026(8) 0.088(6) Uani 0.475(12) 1 d PDU B 2 H47C H 0.5520 0.5248 0.0095 0.105 Uiso 0.475(12) 1 calc PR B 2 H47D H 0.5970 0.5098 -0.0301 0.105 Uiso 0.475(12) 1 calc PR B 2 C48C C 0.609(2) 0.4542(12) 0.0149(5) 0.093(7) Uani 0.475(12) 1 d PDU B 2 H48C H 0.6469 0.4408 0.0015 0.112 Uiso 0.475(12) 1 calc PR B 2 H48D H 0.5902 0.4334 0.0093 0.112 Uiso 0.475(12) 1 calc PR B 2 S51A S 1.11627(11) 0.55303(10) 0.09158(9) 0.0624(7) Uani 1 1 d U . . S52A S 1.06662(13) 0.64740(11) 0.04512(9) 0.0698(8) Uani 1 1 d U . . S53A S 0.95968(12) 0.68182(9) 0.10960(9) 0.0612(7) Uani 1 1 d U . . S54A S 1.06171(14) 0.65130(11) 0.13195(10) 0.0727(9) Uani 1 1 d U . . C51A C 1.1546(5) 0.5772(5) 0.0484(4) 0.088(3) Uani 1 1 d U . . H51G H 1.1913 0.5694 0.0488 0.105 Uiso 1 1 calc R . . H51H H 1.1548 0.5605 0.0271 0.105 Uiso 1 1 calc R . . C52A C 1.1332(5) 0.6345(5) 0.0418(4) 0.089(4) Uani 1 1 d U . . H52A H 1.1531 0.6455 0.0166 0.107 Uiso 1 1 calc R . . H52B H 1.1372 0.6521 0.0609 0.107 Uiso 1 1 calc R . . C53A C 1.0391(6) 0.7114(4) 0.0546(4) 0.093(4) Uani 1 1 d U . . H53A H 1.0533 0.7199 0.0728 0.111 Uiso 1 1 calc R . . H53B H 1.0477 0.7320 0.0311 0.111 Uiso 1 1 calc R . . C54A C 0.9802(5) 0.7203(4) 0.0707(4) 0.075(3) Uani 1 1 d U . . H54A H 0.9663 0.7161 0.0508 0.090 Uiso 1 1 calc R . . H54B H 0.9644 0.7551 0.0780 0.090 Uiso 1 1 calc R . . C55A C 0.9655(6) 0.7125(4) 0.1478(4) 0.079(3) Uani 1 1 d U . . H55A H 0.9766 0.7428 0.1372 0.095 Uiso 1 1 calc R . . H55B H 0.9306 0.7225 0.1669 0.095 Uiso 1 1 calc R . . C56A C 1.0038(5) 0.6799(4) 0.1663(4) 0.079(3) Uani 1 1 d U . . H56A H 0.9885 0.6544 0.1829 0.095 Uiso 1 1 calc R . . H56B H 1.0119 0.6996 0.1820 0.095 Uiso 1 1 calc R . . C57A C 1.0981(6) 0.6013(5) 0.1567(4) 0.085(4) Uani 1 1 d U . . H57A H 1.1142 0.6143 0.1714 0.102 Uiso 1 1 calc R . . H57B H 1.0746 0.5824 0.1741 0.102 Uiso 1 1 calc R . . C58A C 1.1413(5) 0.5679(5) 0.1258(4) 0.082(3) Uani 1 1 d U . . H58A H 1.1579 0.5368 0.1379 0.098 Uiso 1 1 calc R . . H58B H 1.1688 0.5849 0.1126 0.098 Uiso 1 1 calc R . . S61A S 0.61471(18) 0.68680(12) 0.37505(10) 0.0978(12) Uani 1 1 d DU C . S63A S 0.62936(18) 0.55264(15) 0.46327(10) 0.1014(12) Uani 1 1 d DU C . C61A C 0.5457(8) 0.7116(14) 0.3954(9) 0.112(7) Uani 0.448(18) 1 d PDU C 1 H61G H 0.5371 0.7478 0.3904 0.134 Uiso 0.448(18) 1 calc PR C 1 H61H H 0.5276 0.6987 0.3820 0.134 Uiso 0.448(18) 1 calc PR C 1 C62A C 0.5214(14) 0.7007(8) 0.4396(7) 0.113(8) Uani 0.448(18) 1 d PDU C 1 H62A H 0.5258 0.7248 0.4538 0.136 Uiso 0.448(18) 1 calc PR C 1 H62B H 0.4833 0.7044 0.4457 0.136 Uiso 0.448(18) 1 calc PR C 1 S62A S 0.5491(3) 0.6482(4) 0.4510(2) 0.098(4) Uani 0.448(18) 1 d PDU C 1 C63A C 0.5247(14) 0.6253(11) 0.4879(6) 0.113(9) Uani 0.448(18) 1 d PDU C 1 H63A H 0.4887 0.6251 0.4899 0.136 Uiso 0.448(18) 1 calc PR C 1 H63B H 0.5228 0.6442 0.5086 0.136 Uiso 0.448(18) 1 calc PR C 1 C64A C 0.5610(9) 0.5697(13) 0.4906(12) 0.123(9) Uani 0.448(18) 1 d PDU C 1 H64A H 0.5441 0.5478 0.4840 0.148 Uiso 0.448(18) 1 calc PR C 1 H64B H 0.5594 0.5617 0.5173 0.148 Uiso 0.448(18) 1 calc PR C 1 C61C C 0.5483(8) 0.7228(11) 0.3893(10) 0.121(8) Uani 0.552(18) 1 d PDU C 2 H61I H 0.5450 0.7534 0.4005 0.145 Uiso 0.552(18) 1 calc PR C 2 H61J H 0.5341 0.7318 0.3677 0.145 Uiso 0.552(18) 1 calc PR C 2 C62C C 0.5179(12) 0.6880(9) 0.4198(9) 0.136(9) Uani 0.552(18) 1 d PDU C 2 H62C H 0.4993 0.7084 0.4420 0.164 Uiso 0.552(18) 1 calc PR C 2 H62D H 0.4901 0.6862 0.4098 0.164 Uiso 0.552(18) 1 calc PR C 2 S62C S 0.5357(3) 0.6372(3) 0.4362(2) 0.105(3) Uani 0.552(18) 1 d PDU C 2 C63C C 0.5277(12) 0.6010(10) 0.4693(7) 0.133(9) Uani 0.552(18) 1 d PDU C 2 H63C H 0.5042 0.5847 0.4643 0.160 Uiso 0.552(18) 1 calc PR C 2 H63D H 0.5048 0.6229 0.4900 0.160 Uiso 0.552(18) 1 calc PR C 2 C64C C 0.5620(7) 0.5570(13) 0.4903(9) 0.123(10) Uani 0.552(18) 1 d PDU C 2 H64C H 0.5536 0.5256 0.4906 0.148 Uiso 0.552(18) 1 calc PR C 2 H64D H 0.5552 0.5649 0.5165 0.148 Uiso 0.552(18) 1 calc PR C 2 C65A C 0.6498(11) 0.5809(9) 0.4957(6) 0.104(7) Uani 0.570(13) 1 d PDU C 1 H65A H 0.6292 0.5733 0.5217 0.125 Uiso 0.570(13) 1 calc PR C 1 H65B H 0.6871 0.5632 0.4931 0.125 Uiso 0.570(13) 1 calc PR C 1 C66A C 0.6455(12) 0.6344(9) 0.4927(5) 0.106(7) Uani 0.570(13) 1 d PDU C 1 H66A H 0.6675 0.6414 0.5060 0.127 Uiso 0.570(13) 1 calc PR C 1 H66B H 0.6086 0.6536 0.5036 0.127 Uiso 0.570(13) 1 calc PR C 1 S64A S 0.6691(3) 0.6501(2) 0.44185(19) 0.097(3) Uani 0.570(13) 1 d PDU C 1 C67A C 0.6376(12) 0.7163(7) 0.4361(7) 0.101(6) Uani 0.570(13) 1 d PDU C 1 H67A H 0.6015 0.7247 0.4538 0.121 Uiso 0.570(13) 1 calc PR C 1 H67B H 0.6577 0.7357 0.4420 0.121 Uiso 0.570(13) 1 calc PR C 1 C68A C 0.6355(12) 0.7289(9) 0.3971(7) 0.107(7) Uani 0.570(13) 1 d PDU C 1 H68A H 0.6709 0.7308 0.3810 0.128 Uiso 0.570(13) 1 calc PR C 1 H68B H 0.6112 0.7624 0.3965 0.128 Uiso 0.570(13) 1 calc PR C 1 C65C C 0.6656(13) 0.5691(12) 0.4914(8) 0.106(8) Uani 0.430(13) 1 d PDU C 2 H65C H 0.6439 0.5725 0.5180 0.127 Uiso 0.430(13) 1 calc PR C 2 H65D H 0.6988 0.5430 0.4902 0.127 Uiso 0.430(13) 1 calc PR C 2 C66C C 0.6767(13) 0.6167(10) 0.4748(10) 0.105(7) Uani 0.430(13) 1 d PDU C 2 H66C H 0.7129 0.6084 0.4572 0.126 Uiso 0.430(13) 1 calc PR C 2 H66D H 0.6776 0.6338 0.4955 0.126 Uiso 0.430(13) 1 calc PR C 2 S64C S 0.6357(4) 0.6626(3) 0.4497(2) 0.090(4) Uani 0.430(13) 1 d PDU C 2 C67C C 0.6827(13) 0.6902(13) 0.4133(8) 0.110(6) Uani 0.430(13) 1 d PDU C 2 H67C H 0.6975 0.7096 0.4245 0.132 Uiso 0.430(13) 1 calc PR C 2 H67D H 0.7118 0.6646 0.3980 0.132 Uiso 0.430(13) 1 calc PR C 2 C68C C 0.6500(14) 0.7225(12) 0.3906(11) 0.107(8) Uani 0.430(13) 1 d PDU C 2 H68C H 0.6726 0.7367 0.3683 0.129 Uiso 0.430(13) 1 calc PR C 2 H68D H 0.6240 0.7501 0.4057 0.129 Uiso 0.430(13) 1 calc PR C 2 N101 N 1.0174(3) 0.1635(3) 0.1048(2) 0.0525(19) Uani 1 1 d U A . C102 C 1.0435(5) 0.1658(5) 0.1274(3) 0.078(3) Uani 1 1 d U . . H10A H 1.0794 0.1656 0.1170 0.093 Uiso 1 1 calc R A . C103 C 1.0199(5) 0.1685(5) 0.1666(3) 0.074(3) Uani 1 1 d U A . H10B H 1.0403 0.1699 0.1820 0.089 Uiso 1 1 calc R . . C104 C 0.9697(4) 0.1693(4) 0.1825(3) 0.054(2) Uani 1 1 d U . . C105 C 0.9419(5) 0.1684(6) 0.1596(3) 0.084(4) Uani 1 1 d U A . H10C H 0.9057 0.1700 0.1700 0.100 Uiso 1 1 calc R . . C106 C 0.9654(5) 0.1650(5) 0.1212(3) 0.078(3) Uani 1 1 d U . . H10D H 0.9450 0.1638 0.1058 0.094 Uiso 1 1 calc R A . N107 N 1.0298(4) 0.2199(3) 0.3440(3) 0.071(2) Uani 1 1 d U . . C108 C 0.9931(6) 0.1983(5) 0.3597(4) 0.087(4) Uani 1 1 d U . . H10E H 0.9842 0.1912 0.3861 0.105 Uiso 1 1 calc R . . C109 C 0.9661(6) 0.1848(5) 0.3395(3) 0.084(3) Uani 1 1 d U . . H10F H 0.9387 0.1697 0.3524 0.101 Uiso 1 1 calc R . . C110 C 0.9781(5) 0.1929(4) 0.3028(3) 0.062(2) Uani 1 1 d U . . C111 C 1.0197(5) 0.2138(4) 0.2846(3) 0.063(3) Uani 1 1 d U . . H11A H 1.0307 0.2190 0.2580 0.075 Uiso 1 1 calc R . . C112 C 1.0440(5) 0.2264(4) 0.3061(3) 0.069(3) Uani 1 1 d U . . H11B H 1.0723 0.2404 0.2938 0.083 Uiso 1 1 calc R . . N113 N 0.7137(4) 0.1700(3) 0.3198(2) 0.058(2) Uani 1 1 d U . . C114 C 0.7344(4) 0.1850(4) 0.2843(3) 0.057(2) Uani 1 1 d U . . H11C H 0.7126 0.1960 0.2685 0.069 Uiso 1 1 calc R . . C115 C 0.7865(4) 0.1853(4) 0.2700(3) 0.059(2) Uani 1 1 d U . . H11D H 0.7996 0.1957 0.2444 0.070 Uiso 1 1 calc R . . C116 C 0.8202(5) 0.1707(4) 0.2917(3) 0.056(2) Uani 1 1 d U . . C117 C 0.7987(5) 0.1564(4) 0.3283(3) 0.060(2) Uani 1 1 d U . . H11E H 0.8198 0.1460 0.3447 0.072 Uiso 1 1 calc R . . C118 C 0.7481(5) 0.1571(4) 0.3410(3) 0.064(3) Uani 1 1 d U . . H11F H 0.7346 0.1481 0.3668 0.077 Uiso 1 1 calc R . . C119 C 0.9444(4) 0.1727(4) 0.2237(3) 0.055(2) Uani 1 1 d U A . N120 N 0.9736(4) 0.1802(3) 0.2424(2) 0.060(2) Uani 1 1 d U . . C121 C 0.9494(5) 0.1812(4) 0.2807(3) 0.061(2) Uani 1 1 d U A . N122 N 0.9019(4) 0.1766(3) 0.2975(2) 0.057(2) Uani 1 1 d U . . C123 C 0.8751(4) 0.1712(3) 0.2753(3) 0.054(2) Uani 1 1 d U A . N124 N 0.8961(4) 0.1684(3) 0.2379(2) 0.0542(19) Uani 1 1 d U . . N201 N 1.0102(3) 0.2399(3) 0.0441(2) 0.0461(18) Uani 1 1 d U A . C202 C 0.9589(4) 0.2562(4) 0.0480(3) 0.060(3) Uani 1 1 d U . . H20A H 0.9400 0.2325 0.0514 0.072 Uiso 1 1 calc R A . C203 C 0.9322(4) 0.3048(4) 0.0473(4) 0.073(3) Uani 1 1 d U A . H20B H 0.8955 0.3142 0.0509 0.087 Uiso 1 1 calc R . . C204 C 0.9581(4) 0.3407(3) 0.0414(3) 0.054(2) Uani 1 1 d U . . C205 C 1.0115(4) 0.3238(4) 0.0358(3) 0.060(3) Uani 1 1 d U A . H20C H 1.0321 0.3464 0.0308 0.071 Uiso 1 1 calc R . . C206 C 1.0343(4) 0.2745(4) 0.0376(3) 0.061(3) Uani 1 1 d U . . H20D H 1.0711 0.2641 0.0338 0.074 Uiso 1 1 calc R A . N207 N 0.6918(3) 0.5023(3) 0.0631(2) 0.0499(19) Uani 1 1 d U B . C208 C 0.7184(4) 0.5329(4) 0.0631(3) 0.057(3) Uani 1 1 d U . . H20E H 0.6995 0.5667 0.0666 0.069 Uiso 1 1 calc R B . C209 C 0.7709(4) 0.5202(3) 0.0583(3) 0.050(2) Uani 1 1 d U B . H20F H 0.7877 0.5445 0.0586 0.060 Uiso 1 1 calc R . . C210 C 0.7990(4) 0.4718(3) 0.0531(3) 0.054(2) Uani 1 1 d U . . C211 C 0.7718(4) 0.4400(4) 0.0505(4) 0.076(3) Uani 1 1 d U B . H21A H 0.7900 0.4066 0.0448 0.091 Uiso 1 1 calc R . . C212 C 0.7201(4) 0.4559(4) 0.0559(4) 0.068(3) Uani 1 1 d U . . H21B H 0.7025 0.4328 0.0546 0.081 Uiso 1 1 calc R B . N213 N 1.0026(3) 0.5690(3) 0.0727(2) 0.0505(19) Uani 1 1 d U . . C214 C 1.0311(4) 0.5253(3) 0.0590(3) 0.051(2) Uani 1 1 d U . . H21C H 1.0678 0.5159 0.0555 0.061 Uiso 1 1 calc R . . C215 C 1.0102(4) 0.4936(3) 0.0498(3) 0.052(2) Uani 1 1 d U . . H21D H 1.0319 0.4621 0.0412 0.063 Uiso 1 1 calc R . . C216 C 0.9568(4) 0.5072(3) 0.0529(3) 0.053(2) Uani 1 1 d U . . C217 C 0.9293(5) 0.5541(4) 0.0625(3) 0.065(3) Uani 1 1 d U . . H21E H 0.8938 0.5665 0.0622 0.078 Uiso 1 1 calc R . . C218 C 0.9523(4) 0.5835(3) 0.0724(3) 0.055(3) Uani 1 1 d U . . H21F H 0.9318 0.6160 0.0796 0.066 Uiso 1 1 calc R . . C219 C 0.9310(4) 0.3943(3) 0.0410(3) 0.052(2) Uani 1 1 d U A . N220 N 0.8817(3) 0.4070(3) 0.0421(3) 0.057(2) Uani 1 1 d U . . C221 C 0.8560(4) 0.4557(3) 0.0479(3) 0.053(2) Uani 1 1 d U A . N222 N 0.8796(3) 0.4893(3) 0.0499(2) 0.0516(19) Uani 1 1 d U . . C223 C 0.9302(4) 0.4716(3) 0.0467(3) 0.053(2) Uani 1 1 d U A . N224 N 0.9583(3) 0.4243(3) 0.0428(2) 0.053(2) Uani 1 1 d U . . N301 N 0.6123(4) 0.5700(3) 0.3784(3) 0.076(3) Uani 1 1 d U C . C302 C 0.6008(6) 0.5863(5) 0.3471(4) 0.089(4) Uani 1 1 d U . . H30A H 0.5923 0.6210 0.3417 0.107 Uiso 1 1 calc R C . C303 C 0.6000(6) 0.5574(4) 0.3213(3) 0.083(4) Uani 1 1 d U C . H30B H 0.5931 0.5723 0.2986 0.100 Uiso 1 1 calc R . . C304 C 0.6091(5) 0.5076(4) 0.3279(3) 0.077(3) Uani 1 1 d U . . C305 C 0.6211(8) 0.4904(5) 0.3608(5) 0.129(6) Uani 1 1 d U C . H30C H 0.6282 0.4559 0.3671 0.155 Uiso 1 1 calc R . . C306 C 0.6233(8) 0.5212(5) 0.3850(5) 0.128(6) Uani 1 1 d U . . H30D H 0.6329 0.5072 0.4069 0.154 Uiso 1 1 calc R C . N307 N 0.6075(4) 0.5050(3) 0.1320(3) 0.065(2) Uani 1 1 d U B . C308 C 0.6192(8) 0.4576(4) 0.1461(4) 0.126(6) Uani 1 1 d U . . H30E H 0.6292 0.4328 0.1287 0.151 Uiso 1 1 calc R B . C309 C 0.6184(8) 0.4420(5) 0.1800(4) 0.132(6) Uani 1 1 d U B . H30F H 0.6243 0.4077 0.1868 0.159 Uiso 1 1 calc R . . C310 C 0.6089(5) 0.4751(4) 0.2061(3) 0.071(3) Uani 1 1 d U . . C311 C 0.5991(5) 0.5248(4) 0.1929(3) 0.068(3) Uani 1 1 d U B . H31A H 0.5919 0.5501 0.2093 0.081 Uiso 1 1 calc R . . C312 C 0.6000(5) 0.5364(4) 0.1567(3) 0.064(3) Uani 1 1 d U . . H31B H 0.5947 0.5703 0.1485 0.077 Uiso 1 1 calc R B . N313 N 0.6192(4) 0.2479(3) 0.3260(2) 0.065(2) Uani 1 1 d U . . C314 C 0.6214(6) 0.2793(4) 0.3477(3) 0.079(3) Uani 1 1 d U . . H31C H 0.6256 0.2676 0.3717 0.095 Uiso 1 1 calc R . . C315 C 0.6180(6) 0.3270(4) 0.3369(3) 0.079(3) Uani 1 1 d U . . H31D H 0.6197 0.3477 0.3538 0.094 Uiso 1 1 calc R . . C316 C 0.6121(5) 0.3468(4) 0.3036(3) 0.073(3) Uani 1 1 d U . . C317 C 0.6086(5) 0.3144(4) 0.2806(3) 0.074(3) Uani 1 1 d U . . H31E H 0.6044 0.3261 0.2566 0.089 Uiso 1 1 calc R . . C318 C 0.6111(5) 0.2667(4) 0.2922(3) 0.075(3) Uani 1 1 d U . . H31F H 0.6071 0.2457 0.2766 0.089 Uiso 1 1 calc R . . C319 C 0.6086(5) 0.4746(4) 0.3029(3) 0.073(3) Uani 1 1 d U B . N320 N 0.6064(4) 0.4930(3) 0.2674(3) 0.071(2) Uani 1 1 d U . . C321 C 0.6088(5) 0.4600(4) 0.2450(3) 0.067(3) Uani 1 1 d U B . N322 N 0.6113(4) 0.4125(3) 0.2548(3) 0.075(3) Uani 1 1 d U . . C323 C 0.6113(5) 0.3991(4) 0.2908(3) 0.077(3) Uani 1 1 d U B . N324 N 0.6090(5) 0.4293(3) 0.3160(3) 0.083(3) Uani 1 1 d U . . N401 N 0.7084(4) 0.5826(4) 0.3818(3) 0.080(3) Uani 1 1 d U C . C402 C 0.7397(7) 0.5433(6) 0.3933(5) 0.141(7) Uani 1 1 d U . . H40A H 0.7270 0.5297 0.4179 0.169 Uiso 1 1 calc R C . C403 C 0.7901(7) 0.5202(6) 0.3718(5) 0.135(7) Uani 1 1 d U C . H40B H 0.8112 0.4928 0.3825 0.163 Uiso 1 1 calc R . . C404 C 0.8095(6) 0.5360(5) 0.3358(4) 0.083(4) Uani 1 1 d U . . C405 C 0.7780(6) 0.5796(5) 0.3253(4) 0.106(5) Uani 1 1 d U C . H40C H 0.7912 0.5948 0.3014 0.127 Uiso 1 1 calc R . . C406 C 0.7307(6) 0.6011(5) 0.3465(4) 0.094(4) Uani 1 1 d U . . H40D H 0.7110 0.6308 0.3371 0.113 Uiso 1 1 calc R C . N407 N 1.0254(5) 0.3196(4) 0.3513(3) 0.083(3) Uani 1 1 d U . . C408 C 1.0466(6) 0.3443(5) 0.3209(4) 0.087(4) Uani 1 1 d U . . H40E H 1.0835 0.3330 0.3097 0.105 Uiso 1 1 calc R . . C409 C 1.0196(6) 0.3851(5) 0.3042(4) 0.093(4) Uani 1 1 d U . . H40F H 1.0377 0.4001 0.2817 0.112 Uiso 1 1 calc R . . C410 C 0.9677(6) 0.4039(5) 0.3196(4) 0.088(4) Uani 1 1 d U . . C411 C 0.9414(7) 0.3820(6) 0.3503(5) 0.120(6) Uani 1 1 d U . . H41A H 0.9044 0.3939 0.3612 0.144 Uiso 1 1 calc R . . C412 C 0.9736(7) 0.3376(6) 0.3665(5) 0.113(5) Uani 1 1 d U . . H41B H 0.9565 0.3213 0.3887 0.136 Uiso 1 1 calc R . . N413 N 0.9956(3) 0.5712(3) 0.1505(2) 0.0506(19) Uani 1 1 d U . . C414 C 0.9481(5) 0.5903(4) 0.1715(3) 0.065(3) Uani 1 1 d U . . H41C H 0.9287 0.6200 0.1619 0.078 Uiso 1 1 calc R . . C415 C 0.9227(5) 0.5720(4) 0.2060(3) 0.069(3) Uani 1 1 d U . . H41D H 0.8877 0.5881 0.2198 0.083 Uiso 1 1 calc R . . C416 C 0.9523(5) 0.5282(4) 0.2194(3) 0.063(3) Uani 1 1 d U . . C417 C 1.0015(5) 0.5055(4) 0.1979(3) 0.075(3) Uani 1 1 d U . . H41E H 1.0212 0.4749 0.2062 0.089 Uiso 1 1 calc R . . C418 C 1.0223(5) 0.5284(4) 0.1634(4) 0.075(3) Uani 1 1 d U . . H41F H 1.0568 0.5130 0.1484 0.090 Uiso 1 1 calc R . . C419 C 0.8633(6) 0.5125(5) 0.3126(4) 0.082(3) Uani 1 1 d U C . N420 N 0.8898(5) 0.4714(4) 0.3269(3) 0.087(3) Uani 1 1 d U . . C421 C 0.9368(6) 0.4503(5) 0.3049(4) 0.085(4) Uani 1 1 d U C . N422 N 0.9585(4) 0.4664(3) 0.2702(3) 0.072(3) Uani 1 1 d U . . C423 C 0.9284(5) 0.5073(4) 0.2582(3) 0.073(3) Uani 1 1 d U C . N424 N 0.8807(4) 0.5322(4) 0.2779(3) 0.080(3) Uani 1 1 d U . . Ru1B Ru -0.08460(3) 0.98461(3) 0.24252(3) 0.0540(2) Uani 1 1 d U . . Ru2B Ru 0.20935(5) 0.99293(4) 0.44847(2) 0.0693(3) Uani 1 1 d U . . Ru3B Ru 0.27307(3) 1.22998(3) 0.10858(2) 0.0477(2) Uani 1 1 d DU . . Ru4B Ru 0.34465(3) 0.80401(3) -0.03976(2) 0.0524(2) Uani 1 1 d DU . . Ru5B Ru 0.26530(4) 0.58003(3) 0.30471(3) 0.0650(3) Uani 1 1 d DU . . Ru6B Ru 0.63722(3) 0.82627(3) 0.16535(3) 0.0535(2) Uani 1 1 d DU . . S11B S -0.08829(12) 1.02973(11) 0.18535(9) 0.0647(8) Uani 1 1 d U . . S12B S -0.13671(13) 0.94603(12) 0.22901(11) 0.0820(10) Uani 1 1 d U . . S13B S -0.10262(13) 0.93815(13) 0.30027(10) 0.0749(8) Uani 1 1 d U . . S14B S -0.15614(11) 1.04523(11) 0.27125(9) 0.0690(8) Uani 1 1 d U . . C11B C -0.1155(5) 0.9948(5) 0.1631(4) 0.082(3) Uani 1 1 d U . . H11K H -0.1524 1.0133 0.1651 0.099 Uiso 1 1 calc R . . H11L H -0.0954 0.9926 0.1361 0.099 Uiso 1 1 calc R . . C12B C -0.1139(5) 0.9436(5) 0.1805(4) 0.092(3) Uani 1 1 d U . . H12E H -0.0775 0.9220 0.1727 0.111 Uiso 1 1 calc R . . H12F H -0.1362 0.9296 0.1718 0.111 Uiso 1 1 calc R . . C13B C -0.1166(6) 0.8854(5) 0.2498(5) 0.107(4) Uani 1 1 d U . . H13E H -0.1369 0.8644 0.2464 0.128 Uiso 1 1 calc R . . H13F H -0.0789 0.8702 0.2373 0.128 Uiso 1 1 calc R . . C14B C -0.1254(6) 0.8889(5) 0.2901(5) 0.105(4) Uani 1 1 d U . . H14E H -0.1069 0.8568 0.3000 0.126 Uiso 1 1 calc R . . H14F H -0.1634 0.8948 0.3034 0.126 Uiso 1 1 calc R . . C15B C -0.1632(5) 0.9785(6) 0.3276(4) 0.094(3) Uani 1 1 d U . . H15C H -0.1836 0.9578 0.3461 0.113 Uiso 1 1 calc R . . H15D H -0.1545 0.9994 0.3419 0.113 Uiso 1 1 calc R . . C16B C -0.1979(5) 1.0117(5) 0.3057(4) 0.094(3) Uani 1 1 d U . . H16C H -0.2285 1.0347 0.3223 0.112 Uiso 1 1 calc R . . H16D H -0.2108 0.9920 0.2932 0.112 Uiso 1 1 calc R . . C17B C -0.1853(5) 1.0688(5) 0.2338(4) 0.086(3) Uani 1 1 d U . . H17C H -0.1977 1.0432 0.2272 0.103 Uiso 1 1 calc R . . H17D H -0.2158 1.0979 0.2420 0.103 Uiso 1 1 calc R . . C18B C -0.1464(5) 1.0825(4) 0.2021(4) 0.073(3) Uani 1 1 d U . . H18C H -0.1352 1.1088 0.2089 0.088 Uiso 1 1 calc R . . H18D H -0.1620 1.0961 0.1815 0.088 Uiso 1 1 calc R . . S21B S 0.27297(16) 1.03610(13) 0.43609(10) 0.0840(10) Uani 1 1 d U . . S22B S 0.15148(16) 1.05746(13) 0.48294(9) 0.0857(10) Uani 1 1 d U . . S23B S 0.14448(18) 0.95016(14) 0.47794(9) 0.1003(12) Uani 1 1 d U . . S24B S 0.2400(2) 0.95688(16) 0.49765(10) 0.1166(15) Uani 1 1 d U . . C21B C 0.2338(7) 1.0927(6) 0.4619(5) 0.110(4) Uani 1 1 d U . . H21I H 0.2580 1.1079 0.4672 0.131 Uiso 1 1 calc R . . H21J H 0.2155 1.1166 0.4456 0.131 Uiso 1 1 calc R . . C22B C 0.1941(7) 1.0841(6) 0.4980(5) 0.115(4) Uani 1 1 d U . . H22C H 0.1737 1.1155 0.5106 0.138 Uiso 1 1 calc R . . H22D H 0.2110 1.0607 0.5153 0.138 Uiso 1 1 calc R . . C23B C 0.1169(7) 1.0299(6) 0.5239(4) 0.118(4) Uani 1 1 d U . . H23C H 0.1407 1.0123 0.5390 0.142 Uiso 1 1 calc R . . H23D H 0.0879 1.0555 0.5394 0.142 Uiso 1 1 calc R . . C24B C 0.0953(7) 0.9944(6) 0.5129(4) 0.114(4) Uani 1 1 d U . . H24C H 0.0665 1.0133 0.5024 0.136 Uiso 1 1 calc R . . H24D H 0.0799 0.9754 0.5358 0.136 Uiso 1 1 calc R . . C25B C 0.1735(8) 0.9044(6) 0.5097(5) 0.148(5) Uani 1 1 d U . . H25C H 0.1556 0.9150 0.5358 0.177 Uiso 1 1 calc R . . H25D H 0.1674 0.8724 0.5082 0.177 Uiso 1 1 calc R . . C26B C 0.2283(8) 0.8978(6) 0.5014(5) 0.136(5) Uani 1 1 d U . . H26C H 0.2475 0.8811 0.4774 0.164 Uiso 1 1 calc R . . H26D H 0.2411 0.8768 0.5215 0.164 Uiso 1 1 calc R . . C27B C 0.3087(7) 0.9500(6) 0.4778(4) 0.116(4) Uani 1 1 d U . . H27C H 0.3270 0.9352 0.4969 0.140 Uiso 1 1 calc R . . H27D H 0.3235 0.9282 0.4564 0.140 Uiso 1 1 calc R . . C28B C 0.3155(7) 1.0018(6) 0.4646(4) 0.113(4) Uani 1 1 d U . . H28C H 0.3526 0.9988 0.4496 0.135 Uiso 1 1 calc R . . H28D H 0.3075 1.0207 0.4868 0.135 Uiso 1 1 calc R . . S31B S 0.21867(11) 1.23646(10) 0.07061(8) 0.0596(7) Uani 1 1 d DU D . S33B S 0.32701(11) 1.24556(9) 0.13951(8) 0.0555(6) Uani 1 1 d DU D . C31B C 0.1632(9) 1.2922(9) 0.0832(10) 0.085(6) Uani 0.591(12) 1 d PDU D 1 H31I H 0.1522 1.3071 0.0608 0.102 Uiso 0.591(12) 1 calc PR D 1 H31J H 0.1330 1.2833 0.1025 0.102 Uiso 0.591(12) 1 calc PR D 1 C32B C 0.1800(10) 1.3289(8) 0.0985(7) 0.101(6) Uani 0.591(12) 1 d PDU D 1 H32C H 0.1482 1.3550 0.1107 0.122 Uiso 0.591(12) 1 calc PR D 1 H32D H 0.2023 1.3449 0.0772 0.122 Uiso 0.591(12) 1 calc PR D 1 S32B S 0.2149(2) 1.30255(18) 0.13149(16) 0.071(2) Uani 0.591(12) 1 d PDU D 1 C33B C 0.2534(8) 1.3402(7) 0.1348(7) 0.086(5) Uani 0.591(12) 1 d PDU D 1 H33C H 0.2735 1.3504 0.1094 0.104 Uiso 0.591(12) 1 calc PR D 1 H33D H 0.2307 1.3702 0.1485 0.104 Uiso 0.591(12) 1 calc PR D 1 C34B C 0.2904(10) 1.3085(6) 0.1561(8) 0.076(7) Uani 0.591(12) 1 d PDU D 1 H34C H 0.2697 1.3054 0.1828 0.091 Uiso 0.591(12) 1 calc PR D 1 H34D H 0.3163 1.3262 0.1550 0.091 Uiso 0.591(12) 1 calc PR D 1 C31D C 0.1658(12) 1.2922(11) 0.0889(11) 0.070(6) Uani 0.409(12) 1 d PDU D 2 H31K H 0.1692 1.3200 0.0700 0.083 Uiso 0.409(12) 1 calc PR D 2 H31L H 0.1315 1.2863 0.0927 0.083 Uiso 0.409(12) 1 calc PR D 2 C32D C 0.1668(7) 1.3070(8) 0.1258(8) 0.066(5) Uani 0.409(12) 1 d PDU D 2 H32E H 0.1602 1.2813 0.1461 0.079 Uiso 0.409(12) 1 calc PR D 2 H32F H 0.1403 1.3388 0.1336 0.079 Uiso 0.409(12) 1 calc PR D 2 S32D S 0.2326(3) 1.3125(2) 0.1145(2) 0.067(2) Uani 0.409(12) 1 d PDU D 2 C33D C 0.2313(11) 1.3178(9) 0.1616(6) 0.072(5) Uani 0.409(12) 1 d PDU D 2 H33E H 0.2127 1.3520 0.1695 0.086 Uiso 0.409(12) 1 calc PR D 2 H33F H 0.2128 1.2950 0.1792 0.086 Uiso 0.409(12) 1 calc PR D 2 C34D C 0.2880(11) 1.3045(9) 0.1619(10) 0.069(7) Uani 0.409(12) 1 d PDU D 2 H34E H 0.2887 1.3018 0.1882 0.083 Uiso 0.409(12) 1 calc PR D 2 H34F H 0.3040 1.3312 0.1484 0.083 Uiso 0.409(12) 1 calc PR D 2 S34B S 0.33177(15) 1.25082(14) 0.05462(10) 0.0617(13) Uani 0.822(10) 1 d PDU D 1 C35B C 0.3793(6) 1.2646(7) 0.1012(4) 0.068(5) Uani 0.822(10) 1 d PDU D 1 H35C H 0.3919 1.2873 0.1111 0.082 Uiso 0.822(10) 1 calc PR D 1 H35D H 0.4091 1.2350 0.0930 0.082 Uiso 0.822(10) 1 calc PR D 1 C36B C 0.3626(6) 1.2901(5) 0.0672(4) 0.072(3) Uani 0.822(10) 1 d PDU D 1 H36C H 0.3936 1.2942 0.0461 0.087 Uiso 0.822(10) 1 calc PR D 1 H36D H 0.3377 1.3230 0.0734 0.087 Uiso 0.822(10) 1 calc PR D 1 C37B C 0.2931(6) 1.2880(5) 0.0251(4) 0.076(4) Uani 0.822(10) 1 d PDU D 1 H37C H 0.2723 1.3204 0.0358 0.091 Uiso 0.822(10) 1 calc PR D 1 H37D H 0.3159 1.2935 -0.0006 0.091 Uiso 0.822(10) 1 calc PR D 1 C38B C 0.2574(8) 1.2575(14) 0.0245(4) 0.072(4) Uani 0.822(10) 1 d PDU D 1 H38C H 0.2793 1.2280 0.0100 0.087 Uiso 0.822(10) 1 calc PR D 1 H38D H 0.2326 1.2773 0.0108 0.087 Uiso 0.822(10) 1 calc PR D 1 S34D S 0.3114(7) 1.2776(5) 0.0594(4) 0.065(4) Uani 0.178(10) 1 d PDU D 2 C35D C 0.382(2) 1.257(3) 0.0995(12) 0.060(8) Uani 0.178(10) 1 d PDU D 2 H35E H 0.3806 1.2919 0.1011 0.072 Uiso 0.178(10) 1 calc PR D 2 H35F H 0.4140 1.2369 0.1057 0.072 Uiso 0.178(10) 1 calc PR D 2 C36D C 0.3938(13) 1.251(2) 0.0579(16) 0.067(8) Uani 0.178(10) 1 d PDU D 2 H36E H 0.4100 1.2161 0.0509 0.080 Uiso 0.178(10) 1 calc PR D 2 H36F H 0.4154 1.2722 0.0415 0.080 Uiso 0.178(10) 1 calc PR D 2 C37D C 0.312(2) 1.246(2) 0.0212(12) 0.069(7) Uani 0.178(10) 1 d PDU D 2 H37E H 0.3320 1.2589 -0.0032 0.083 Uiso 0.178(10) 1 calc PR D 2 H37F H 0.3279 1.2102 0.0240 0.083 Uiso 0.178(10) 1 calc PR D 2 C38D C 0.255(3) 1.257(7) 0.0234(19) 0.080(8) Uani 0.178(10) 1 d PDU D 2 H38E H 0.2515 1.2388 0.0040 0.096 Uiso 0.178(10) 1 calc PR D 2 H38F H 0.2396 1.2926 0.0187 0.096 Uiso 0.178(10) 1 calc PR D 2 S41B S 0.41451(11) 0.73303(10) -0.03621(8) 0.0601(7) Uani 1 1 d DU E . S43B S 0.28301(13) 0.86900(11) -0.06048(9) 0.0656(8) Uani 1 1 d DU E . C41B C 0.3965(7) 0.6867(6) -0.0550(8) 0.073(4) Uani 0.778(10) 1 d PDU E 1 H41K H 0.4294 0.6623 -0.0679 0.087 Uiso 0.778(10) 1 calc PR E 1 H41L H 0.3768 0.6688 -0.0335 0.087 Uiso 0.778(10) 1 calc PR E 1 C42B C 0.3661(5) 0.7041(5) -0.0804(4) 0.069(4) Uani 0.778(10) 1 d PDU E 1 H42E H 0.3561 0.6767 -0.0868 0.083 Uiso 0.778(10) 1 calc PR E 1 H42F H 0.3865 0.7184 -0.1039 0.083 Uiso 0.778(10) 1 calc PR E 1 S42B S 0.3079(2) 0.7510(1) -0.0567(1) 0.062(1) Uani 0.778(10) 1 d PDU E 1 C43B C 0.2823(7) 0.7869(5) -0.0933(5) 0.078(4) Uani 0.778(10) 1 d PDU E 1 H43E H 0.3117 0.7894 -0.1162 0.094 Uiso 0.778(10) 1 calc PR E 1 H43F H 0.2600 0.7703 -0.0995 0.094 Uiso 0.778(10) 1 calc PR E 1 C44B C 0.2520(7) 0.8353(6) -0.0809(5) 0.076(6) Uani 0.778(10) 1 d PDU E 1 H44E H 0.2187 0.8324 -0.0618 0.091 Uiso 0.778(10) 1 calc PR E 1 H44F H 0.2427 0.8556 -0.1025 0.091 Uiso 0.778(10) 1 calc PR E 1 C41D C 0.407(2) 0.6808(18) -0.056(3) 0.071(7) Uani 0.222(10) 1 d PDU E 2 H41M H 0.4315 0.6751 -0.0819 0.085 Uiso 0.222(10) 1 calc PR E 2 H41N H 0.4138 0.6501 -0.0402 0.085 Uiso 0.222(10) 1 calc PR E 2 C42D C 0.3539(18) 0.6978(12) -0.0558(16) 0.070(7) Uani 0.222(10) 1 d PDU E 2 H42G H 0.3318 0.6974 -0.0292 0.085 Uiso 0.222(10) 1 calc PR E 2 H42H H 0.3475 0.6733 -0.0683 0.085 Uiso 0.222(10) 1 calc PR E 2 S42D S 0.3303(6) 0.7579(5) -0.0769(4) 0.078(4) Uani 0.222(10) 1 d PDU E 2 C43D C 0.2609(10) 0.7845(16) -0.0647(15) 0.070(7) Uani 0.222(10) 1 d PDU E 2 H43G H 0.2471 0.7684 -0.0792 0.083 Uiso 0.222(10) 1 calc PR E 2 H43H H 0.2458 0.7756 -0.0378 0.083 Uiso 0.222(10) 1 calc PR E 2 C44D C 0.2409(18) 0.8367(15) -0.0701(15) 0.067(8) Uani 0.222(10) 1 d PDU E 2 H44G H 0.2046 0.8479 -0.0530 0.080 Uiso 0.222(10) 1 calc PR E 2 H44H H 0.2399 0.8449 -0.0963 0.080 Uiso 0.222(10) 1 calc PR E 2 C45B C 0.3266(6) 0.8925(7) -0.1047(4) 0.071(4) Uani 0.677(11) 1 d PDU E 1 H45E H 0.3218 0.8816 -0.1267 0.085 Uiso 0.677(11) 1 calc PR E 1 H45F H 0.3156 0.9290 -0.1058 0.085 Uiso 0.677(11) 1 calc PR E 1 C46B C 0.3813(7) 0.8754(5) -0.1070(5) 0.070(4) Uani 0.677(11) 1 d PDU E 1 H46E H 0.3878 0.8908 -0.0878 0.084 Uiso 0.677(11) 1 calc PR E 1 H46F H 0.4029 0.8846 -0.1321 0.084 Uiso 0.677(11) 1 calc PR E 1 S44B S 0.3987(2) 0.8094(2) -0.0991(1) 0.060(2) Uani 0.68(1) 1 d PDU E 1 C47B C 0.4609(6) 0.7952(7) -0.0897(5) 0.074(4) Uani 0.677(11) 1 d PDU E 1 H47E H 0.4891 0.7975 -0.1134 0.089 Uiso 0.677(11) 1 calc PR E 1 H47F H 0.4591 0.8194 -0.0726 0.089 Uiso 0.677(11) 1 calc PR E 1 C48B C 0.4725(6) 0.7467(7) -0.0727(5) 0.076(7) Uani 0.677(11) 1 d PDU E 1 H48E H 0.5006 0.7428 -0.0612 0.091 Uiso 0.677(11) 1 calc PR E 1 H48F H 0.4859 0.7224 -0.0925 0.091 Uiso 0.677(11) 1 calc PR E 1 C45D C 0.3163(15) 0.8908(17) -0.1092(8) 0.099(13) Uani 0.323(11) 1 d PDU E 2 H45G H 0.2958 0.8901 -0.1259 0.119 Uiso 0.323(11) 1 calc PR E 2 H45H H 0.3161 0.9256 -0.1086 0.119 Uiso 0.323(11) 1 calc PR E 2 C46D C 0.3693(16) 0.8621(12) -0.1246(10) 0.095(9) Uani 0.323(11) 1 d PDU E 2 H46G H 0.3882 0.8832 -0.1438 0.114 Uiso 0.323(11) 1 calc PR E 2 H46H H 0.3686 0.8348 -0.1378 0.114 Uiso 0.323(11) 1 calc PR E 2 S44D S 0.4068(4) 0.8356(4) -0.0921(3) 0.079(3) Uani 0.323(11) 1 d PDU E 2 C47D C 0.4568(13) 0.7780(10) -0.1046(11) 0.084(9) Uani 0.323(11) 1 d PDU E 2 H47G H 0.4472 0.7634 -0.1227 0.101 Uiso 0.323(11) 1 calc PR E 2 H47H H 0.4897 0.7869 -0.1190 0.101 Uiso 0.323(11) 1 calc PR E 2 C48D C 0.4704(11) 0.7389(13) -0.0785(7) 0.069(9) Uani 0.323(11) 1 d PDU E 2 H48G H 0.4983 0.7442 -0.0703 0.083 Uiso 0.323(11) 1 calc PR E 2 H48H H 0.4850 0.7074 -0.0914 0.083 Uiso 0.323(11) 1 calc PR E 2 S51B S 0.19081(15) 0.60702(13) 0.35694(11) 0.0894(10) Uani 1 1 d DU F . S53B S 0.33825(13) 0.53212(11) 0.26029(10) 0.0751(8) Uani 1 1 d DU F . C51B C 0.1467(11) 0.5748(11) 0.3499(10) 0.111(8) Uani 0.485(13) 1 d PDU F 1 H51I H 0.1194 0.5715 0.3740 0.133 Uiso 0.485(13) 1 calc PR F 1 H51J H 0.1290 0.5942 0.3315 0.133 Uiso 0.485(13) 1 calc PR F 1 C52B C 0.1807(12) 0.5207(10) 0.3346(6) 0.101(7) Uani 0.485(13) 1 d PDU F 1 H52C H 0.1578 0.5009 0.3333 0.121 Uiso 0.485(13) 1 calc PR F 1 H52D H 0.2031 0.5023 0.3505 0.121 Uiso 0.485(13) 1 calc PR F 1 S52B S 0.2178(3) 0.5358(3) 0.2906(2) 0.091(3) Uani 0.485(13) 1 d PDU F 1 C53B C 0.2642(10) 0.4803(7) 0.2780(9) 0.099(7) Uani 0.485(13) 1 d PDU F 1 H53C H 0.2776 0.4646 0.2993 0.118 Uiso 0.485(13) 1 calc PR F 1 H53D H 0.2483 0.4577 0.2711 0.118 Uiso 0.485(13) 1 calc PR F 1 C54B C 0.3117(12) 0.4913(12) 0.2424(8) 0.091(7) Uani 0.485(13) 1 d PDU F 1 H54C H 0.2985 0.5081 0.2212 0.109 Uiso 0.485(13) 1 calc PR F 1 H54D H 0.3390 0.4603 0.2338 0.109 Uiso 0.485(13) 1 calc PR F 1 C51D C 0.1445(10) 0.5710(11) 0.3611(8) 0.099(7) Uani 0.515(13) 1 d PDU F 2 H51K H 0.1476 0.5435 0.3803 0.118 Uiso 0.515(13) 1 calc PR F 2 H51L H 0.1078 0.5922 0.3679 0.118 Uiso 0.515(13) 1 calc PR F 2 C52D C 0.1616(7) 0.5501(10) 0.3198(8) 0.099(6) Uani 0.515(13) 1 d PDU F 2 H52E H 0.1546 0.5779 0.3014 0.119 Uiso 0.515(13) 1 calc PR F 2 H52F H 0.1407 0.5275 0.3202 0.119 Uiso 0.515(13) 1 calc PR F 2 S52D S 0.2273(3) 0.5191(2) 0.3064(2) 0.086(3) Uani 0.515(13) 1 d PDU F 2 C53D C 0.2466(10) 0.5078(10) 0.2600(5) 0.093(5) Uani 0.515(13) 1 d PDU F 2 H53E H 0.2312 0.4828 0.2559 0.112 Uiso 0.515(13) 1 calc PR F 2 H53F H 0.2362 0.5384 0.2448 0.112 Uiso 0.515(13) 1 calc PR F 2 C54D C 0.3100(11) 0.4870(11) 0.2495(9) 0.087(7) Uani 0.515(13) 1 d PDU F 2 H54E H 0.3251 0.4806 0.2224 0.104 Uiso 0.515(13) 1 calc PR F 2 H54F H 0.3194 0.4555 0.2639 0.104 Uiso 0.515(13) 1 calc PR F 2 C55B C 0.3785(13) 0.4933(13) 0.2896(7) 0.101(9) Uani 0.560(14) 1 d PDU F 1 H55C H 0.3753 0.4592 0.2922 0.122 Uiso 0.560(14) 1 calc PR F 1 H55D H 0.4159 0.4921 0.2769 0.122 Uiso 0.560(14) 1 calc PR F 1 C56B C 0.3619(7) 0.5128(10) 0.3279(7) 0.097(6) Uani 0.560(14) 1 d PDU F 1 H56C H 0.3716 0.5439 0.3260 0.116 Uiso 0.560(14) 1 calc PR F 1 H56D H 0.3800 0.4885 0.3442 0.116 Uiso 0.560(14) 1 calc PR F 1 S54B S 0.2934(3) 0.5238(2) 0.34770(19) 0.093(3) Uani 0.560(14) 1 d PDU F 1 C57B C 0.2713(12) 0.5615(11) 0.3864(7) 0.122(7) Uani 0.560(14) 1 d PDU F 1 H57C H 0.2841 0.5433 0.4075 0.146 Uiso 0.560(14) 1 calc PR F 1 H57D H 0.2836 0.5917 0.3792 0.146 Uiso 0.560(14) 1 calc PR F 1 C58B C 0.2126(13) 0.5741(13) 0.3970(7) 0.111(8) Uani 0.560(14) 1 d PDU F 1 H58C H 0.1966 0.5951 0.4189 0.133 Uiso 0.560(14) 1 calc PR F 1 H58D H 0.2011 0.5435 0.4041 0.133 Uiso 0.560(14) 1 calc PR F 1 C55D C 0.3783(13) 0.4865(15) 0.2868(8) 0.093(8) Uani 0.440(14) 1 d PDU F 2 H55E H 0.3944 0.4553 0.2735 0.112 Uiso 0.440(14) 1 calc PR F 2 H55F H 0.4070 0.4991 0.2878 0.112 Uiso 0.440(14) 1 calc PR F 2 C56D C 0.3465(10) 0.4761(8) 0.3260(8) 0.083(6) Uani 0.440(14) 1 d PDU F 2 H56E H 0.3696 0.4555 0.3406 0.100 Uiso 0.440(14) 1 calc PR F 2 H56F H 0.3212 0.4584 0.3258 0.100 Uiso 0.440(14) 1 calc PR F 2 S54D S 0.3099(3) 0.5392(3) 0.3477(2) 0.081(3) Uani 0.440(14) 1 d PDU F 2 C57D C 0.2551(11) 0.5316(12) 0.3862(8) 0.109(9) Uani 0.440(14) 1 d PDU F 2 H57E H 0.2384 0.5097 0.3793 0.131 Uiso 0.440(14) 1 calc PR F 2 H57F H 0.2673 0.5155 0.4080 0.131 Uiso 0.440(14) 1 calc PR F 2 C58D C 0.2153(18) 0.5801(16) 0.3971(8) 0.110(9) Uani 0.440(14) 1 d PDU F 2 H58E H 0.2317 0.6026 0.4036 0.132 Uiso 0.440(14) 1 calc PR F 2 H58F H 0.1860 0.5752 0.4193 0.132 Uiso 0.440(14) 1 calc PR F 2 S61B S 0.63551(12) 0.89677(11) 0.19228(9) 0.0648(7) Uani 1 1 d DU G . S63B S 0.66352(11) 0.74995(10) 0.13707(9) 0.0624(7) Uani 1 1 d DU G . C61B C 0.6665(13) 0.8756(9) 0.2309(8) 0.082(6) Uani 0.538(12) 1 d PDU G 1 H61K H 0.6875 0.8979 0.2312 0.098 Uiso 0.538(12) 1 calc PR G 1 H61L H 0.6388 0.8770 0.2555 0.098 Uiso 0.538(12) 1 calc PR G 1 C62B C 0.7001(10) 0.8257(8) 0.2255(8) 0.091(6) Uani 0.538(12) 1 d PDU G 1 H62E H 0.7084 0.8125 0.2492 0.109 Uiso 0.538(12) 1 calc PR G 1 H62F H 0.7335 0.8269 0.2060 0.109 Uiso 0.538(12) 1 calc PR G 1 S62B S 0.6738(2) 0.7834(2) 0.21208(19) 0.076(2) Uani 0.538(12) 1 d PDU G 1 C63B C 0.7237(8) 0.7352(7) 0.1859(6) 0.082(5) Uani 0.538(12) 1 d PDU G 1 H63E H 0.7508 0.7490 0.1671 0.099 Uiso 0.538(12) 1 calc PR G 1 H63F H 0.7406 0.7113 0.2029 0.099 Uiso 0.538(12) 1 calc PR G 1 C64B C 0.7024(12) 0.7102(8) 0.1669(8) 0.074(5) Uani 0.538(12) 1 d PDU G 1 H64E H 0.6797 0.6920 0.1861 0.088 Uiso 0.538(12) 1 calc PR G 1 H64F H 0.7318 0.6854 0.1510 0.088 Uiso 0.538(12) 1 calc PR G 1 C61D C 0.6646(15) 0.8674(8) 0.2309(9) 0.070(6) Uani 0.462(12) 1 d PDU G 2 H61M H 0.6990 0.8744 0.2253 0.084 Uiso 0.462(12) 1 calc PR G 2 H61N H 0.6413 0.8831 0.2546 0.084 Uiso 0.462(12) 1 calc PR G 2 C62D C 0.6724(10) 0.8145(8) 0.2365(5) 0.073(5) Uani 0.462(12) 1 d PDU G 2 H62G H 0.6382 0.8075 0.2497 0.087 Uiso 0.462(12) 1 calc PR G 2 H62H H 0.6956 0.8008 0.2526 0.087 Uiso 0.462(12) 1 calc PR G 2 S62D S 0.7014(3) 0.7847(2) 0.1927(2) 0.067(2) Uani 0.462(12) 1 d PDU G 2 C63D C 0.6869(11) 0.7274(7) 0.2008(7) 0.073(5) Uani 0.462(12) 1 d PDU G 2 H63G H 0.7074 0.7053 0.2167 0.088 Uiso 0.462(12) 1 calc PR G 2 H63H H 0.6491 0.7324 0.2147 0.088 Uiso 0.462(12) 1 calc PR G 2 C64D C 0.6990(15) 0.7043(9) 0.1664(8) 0.072(7) Uani 0.462(12) 1 d PDU G 2 H64G H 0.6871 0.6739 0.1715 0.086 Uiso 0.462(12) 1 calc PR G 2 H64H H 0.7373 0.6954 0.1536 0.086 Uiso 0.462(12) 1 calc PR G 2 C65B C 0.7213(7) 0.7567(9) 0.0974(5) 0.078(7) Uani 0.582(14) 1 d PDU G 1 H65E H 0.7465 0.7235 0.0927 0.094 Uiso 0.582(14) 1 calc PR G 1 H65F H 0.7097 0.7680 0.0748 0.094 Uiso 0.582(14) 1 calc PR G 1 C66B C 0.7498(8) 0.7900(7) 0.1011(8) 0.101(7) Uani 0.582(14) 1 d PDU G 1 H66E H 0.7687 0.8012 0.0757 0.121 Uiso 0.582(14) 1 calc PR G 1 H66F H 0.7765 0.7714 0.1136 0.121 Uiso 0.582(14) 1 calc PR G 1 S64B S 0.7118(2) 0.8392(2) 0.1253(2) 0.090(3) Uani 0.582(14) 1 d PDU G 1 C67B C 0.7341(8) 0.8804(7) 0.1332(7) 0.083(5) Uani 0.582(14) 1 d PDU G 1 H67E H 0.7619 0.8650 0.1453 0.099 Uiso 0.582(14) 1 calc PR G 1 H67F H 0.7495 0.8973 0.1092 0.099 Uiso 0.582(14) 1 calc PR G 1 C68B C 0.6911(7) 0.9159(7) 0.1577(6) 0.073(6) Uani 0.582(14) 1 d PDU G 1 H68E H 0.6763 0.9429 0.1413 0.088 Uiso 0.582(14) 1 calc PR G 1 H68F H 0.7068 0.9306 0.1717 0.088 Uiso 0.582(14) 1 calc PR G 1 C65D C 0.7074(11) 0.7622(10) 0.0902(6) 0.075(9) Uani 0.418(14) 1 d PDU G 2 H65G H 0.7415 0.7365 0.0854 0.090 Uiso 0.418(14) 1 calc PR G 2 H65H H 0.6914 0.7613 0.0706 0.090 Uiso 0.418(14) 1 calc PR G 2 C66D C 0.7155(12) 0.8108(10) 0.0889(6) 0.075(6) Uani 0.418(14) 1 d PDU G 2 H66G H 0.7541 0.8028 0.0836 0.090 Uiso 0.418(14) 1 calc PR G 2 H66H H 0.7090 0.8262 0.0651 0.090 Uiso 0.418(14) 1 calc PR G 2 S64D S 0.6981(3) 0.8487(2) 0.11032(17) 0.054(2) Uani 0.418(14) 1 d PDU G 2 C67D C 0.6988(12) 0.9012(8) 0.1222(8) 0.078(6) Uani 0.418(14) 1 d PDU G 2 H67G H 0.7362 0.9009 0.1113 0.094 Uiso 0.418(14) 1 calc PR G 2 H67H H 0.6803 0.9258 0.1062 0.094 Uiso 0.418(14) 1 calc PR G 2 C68D C 0.6823(10) 0.9263(10) 0.1570(6) 0.070(7) Uani 0.418(14) 1 d PDU G 2 H68G H 0.6653 0.9618 0.1532 0.084 Uiso 0.418(14) 1 calc PR G 2 H68H H 0.7131 0.9231 0.1655 0.084 Uiso 0.418(14) 1 calc PR G 2 N501 N -0.0358(3) 1.0212(3) 0.2536(2) 0.0520(18) Uani 1 1 d U . . C502 C -0.0375(4) 1.0288(4) 0.2888(3) 0.056(2) Uani 1 1 d U . . H50A H -0.0643 1.0207 0.3097 0.067 Uiso 1 1 calc R . . C503 C -0.0022(4) 1.0475(4) 0.2950(3) 0.057(3) Uani 1 1 d U . . H50B H -0.0045 1.0521 0.3200 0.068 Uiso 1 1 calc R . . C504 C 0.0371(4) 1.0600(4) 0.2654(3) 0.049(2) Uani 1 1 d U . . C505 C 0.0370(4) 1.0542(4) 0.2300(3) 0.054(2) Uani 1 1 d U . . H50C H 0.0624 1.0637 0.2087 0.065 Uiso 1 1 calc R . . C506 C 0.0019(4) 1.0353(4) 0.2250(3) 0.053(2) Uani 1 1 d U . . H50D H 0.0034 1.0316 0.2000 0.064 Uiso 1 1 calc R . . N507 N 0.1806(4) 1.0247(3) 0.4028(2) 0.060(2) Uani 1 1 d U . . C508 C 0.2151(5) 1.0364(4) 0.3689(3) 0.061(3) Uani 1 1 d U . . H50E H 0.2509 1.0309 0.3672 0.073 Uiso 1 1 calc R . . C509 C 0.1992(4) 1.0551(4) 0.3385(3) 0.059(3) Uani 1 1 d U . . H50F H 0.2235 1.0642 0.3162 0.071 Uiso 1 1 calc R . . C510 C 0.1460(4) 1.0616(4) 0.3394(3) 0.057(2) Uani 1 1 d U . . C511 C 0.1123(4) 1.0495(4) 0.3733(3) 0.056(2) Uani 1 1 d U . . H51A H 0.0766 1.0531 0.3757 0.067 Uiso 1 1 calc R . . C512 C 0.1308(5) 1.0323(4) 0.4032(3) 0.065(3) Uani 1 1 d U . . H51B H 0.1065 1.0252 0.4262 0.078 Uiso 1 1 calc R . . N513 N 0.2269(3) 1.1970(3) 0.1565(2) 0.0482(17) Uani 1 1 d U D . C514 C 0.1922(6) 1.1774(6) 0.1541(4) 0.100(5) Uani 1 1 d U . . H51C H 0.1854 1.1808 0.1307 0.121 Uiso 1 1 calc R D . C515 C 0.1646(6) 1.1519(6) 0.1832(4) 0.108(5) Uani 1 1 d U D . H51D H 0.1402 1.1382 0.1789 0.130 Uiso 1 1 calc R . . C516 C 0.1706(4) 1.1456(4) 0.2170(3) 0.051(2) Uani 1 1 d U . . C517 C 0.2050(5) 1.1674(5) 0.2203(3) 0.085(4) Uani 1 1 d U D . H51E H 0.2107 1.1661 0.2440 0.102 Uiso 1 1 calc R . . C518 C 0.2323(5) 1.1919(5) 0.1896(3) 0.083(4) Uani 1 1 d U . . H51F H 0.2569 1.2059 0.1931 0.100 Uiso 1 1 calc R D . C519 C 0.0786(4) 1.0773(4) 0.2709(3) 0.048(2) Uani 1 1 d U D . N520 N 0.0885(3) 1.0659(3) 0.3041(2) 0.0481(18) Uani 1 1 d U . . C521 C 0.1294(4) 1.0782(4) 0.3060(3) 0.052(2) Uani 1 1 d U D . N522 N 0.1565(3) 1.1059(3) 0.2794(2) 0.0489(18) Uani 1 1 d U . . C523 C 0.1430(4) 1.1164(3) 0.2471(3) 0.047(2) Uani 1 1 d U D . N524 N 0.1045(3) 1.1028(3) 0.2416(2) 0.0490(18) Uani 1 1 d U . . N601 N -0.0125(3) 0.9308(3) 0.2182(3) 0.058(2) Uani 1 1 d U . . C602 C 0.0107(4) 0.9253(4) 0.1825(3) 0.064(3) Uani 1 1 d U . . H60A H -0.0061 0.9469 0.1658 0.077 Uiso 1 1 calc R . . C603 C 0.0578(4) 0.8907(4) 0.1663(3) 0.063(3) Uani 1 1 d U . . H60B H 0.0732 0.8892 0.1399 0.075 Uiso 1 1 calc R . . C604 C 0.0810(4) 0.8587(4) 0.1910(3) 0.056(2) Uani 1 1 d U . . C605 C 0.0590(4) 0.8645(4) 0.2296(3) 0.069(3) Uani 1 1 d U . . H60C H 0.0758 0.8444 0.2469 0.083 Uiso 1 1 calc R . . C606 C 0.0123(5) 0.8999(4) 0.2417(3) 0.072(3) Uani 1 1 d U . . H60D H -0.0036 0.9032 0.2680 0.086 Uiso 1 1 calc R . . N607 N 0.2945(3) 0.7949(3) 0.0151(2) 0.0463(16) Uani 1 1 d U E . C608 C 0.3041(5) 0.7545(4) 0.0373(3) 0.072(3) Uani 1 1 d U . . H60E H 0.3324 0.7270 0.0267 0.087 Uiso 1 1 calc R E . C609 C 0.2752(5) 0.7498(4) 0.0751(3) 0.073(3) Uani 1 1 d U E . H60F H 0.2840 0.7204 0.0899 0.087 Uiso 1 1 calc R . . C610 C 0.2336(4) 0.7892(4) 0.0901(3) 0.052(2) Uani 1 1 d U . . C611 C 0.2210(5) 0.8282(5) 0.0667(4) 0.096(5) Uani 1 1 d U E . H61A H 0.1910 0.8550 0.0759 0.115 Uiso 1 1 calc R . . C612 C 0.2510(5) 0.8298(5) 0.0296(4) 0.088(4) Uani 1 1 d U . . H61B H 0.2400 0.8572 0.0136 0.106 Uiso 1 1 calc R E . N613 N 0.2355(4) 0.6315(3) 0.2656(3) 0.069(2) Uani 1 1 d U F . C614 C 0.1915(6) 0.6656(5) 0.2745(4) 0.103(5) Uani 1 1 d U . . H61C H 0.1694 0.6651 0.2997 0.124 Uiso 1 1 calc R F . C615 C 0.1742(6) 0.7032(5) 0.2494(4) 0.101(5) Uani 1 1 d U F . H61D H 0.1395 0.7245 0.2572 0.122 Uiso 1 1 calc R . . C616 C 0.2058(4) 0.7095(4) 0.2145(3) 0.064(3) Uani 1 1 d U . . C617 C 0.2503(5) 0.6708(5) 0.2028(4) 0.088(4) Uani 1 1 d U F . H61E H 0.2715 0.6697 0.1773 0.105 Uiso 1 1 calc R . . C618 C 0.2638(5) 0.6330(5) 0.2294(4) 0.092(4) Uani 1 1 d U . . H61F H 0.2950 0.6069 0.2210 0.110 Uiso 1 1 calc R F . C619 C 0.1312(4) 0.8186(4) 0.1770(3) 0.056(2) Uani 1 1 d U E . N620 N 0.1573(3) 0.8225(3) 0.1411(2) 0.056(2) Uani 1 1 d U . . C621 C 0.2030(4) 0.7865(4) 0.1298(3) 0.053(2) Uani 1 1 d U E . N622 N 0.2198(3) 0.7495(3) 0.1532(2) 0.0548(19) Uani 1 1 d U . . C623 C 0.1901(4) 0.7492(4) 0.1884(3) 0.057(2) Uani 1 1 d U E . N624 N 0.1445(3) 0.7841(3) 0.2019(3) 0.058(2) Uani 1 1 d U . . N701 N 0.5838(3) 0.8649(3) 0.1353(2) 0.0439(16) Uani 1 1 d U G . C702 C 0.5652(5) 0.8397(3) 0.1191(3) 0.061(3) Uani 1 1 d U . . H70A H 0.5792 0.8048 0.1186 0.073 Uiso 1 1 calc R G . C703 C 0.5244(5) 0.8631(4) 0.1021(3) 0.068(3) Uani 1 1 d U G . H70B H 0.5125 0.8439 0.0900 0.082 Uiso 1 1 calc R . . C704 C 0.5030(4) 0.9117(3) 0.1034(3) 0.043(2) Uani 1 1 d U . . C705 C 0.5253(4) 0.9381(4) 0.1182(3) 0.060(3) Uani 1 1 d U G . H70C H 0.5130 0.9732 0.1181 0.072 Uiso 1 1 calc R . . C706 C 0.5655(4) 0.9134(4) 0.1331(3) 0.060(3) Uani 1 1 d U . . H70D H 0.5810 0.9325 0.1424 0.072 Uiso 1 1 calc R G . N707 N 0.3699(3) 0.8497(3) -0.0130(2) 0.0477(17) Uani 1 1 d U E . C708 C 0.3536(4) 0.8986(4) -0.0141(3) 0.057(3) Uani 1 1 d U . . H70E H 0.3326 0.9149 -0.0299 0.068 Uiso 1 1 calc R E . C709 C 0.3656(4) 0.9267(3) 0.0063(3) 0.052(2) Uani 1 1 d U E . H70F H 0.3528 0.9617 0.0045 0.062 Uiso 1 1 calc R . . C710 C 0.3955(4) 0.9051(3) 0.0289(3) 0.042(2) Uani 1 1 d U . . C711 C 0.4130(4) 0.8547(4) 0.0302(4) 0.065(3) Uani 1 1 d U E . H71A H 0.4339 0.8378 0.0459 0.078 Uiso 1 1 calc R . . C712 C 0.4000(4) 0.8283(4) 0.0082(3) 0.060(3) Uani 1 1 d U . . H71B H 0.4135 0.7933 0.0086 0.072 Uiso 1 1 calc R E . N713 N 0.3170(3) 1.1565(3) 0.0960(2) 0.0456(17) Uani 1 1 d U D . C714 C 0.3476(5) 1.1297(4) 0.1169(4) 0.075(3) Uani 1 1 d U . . H71C H 0.3509 1.1448 0.1365 0.090 Uiso 1 1 calc R D . C715 C 0.3742(5) 1.0811(4) 0.1106(4) 0.070(3) Uani 1 1 d U D . H71D H 0.3950 1.0635 0.1262 0.084 Uiso 1 1 calc R . . C716 C 0.3719(4) 1.0571(3) 0.0831(3) 0.0418(19) Uani 1 1 d U . . C717 C 0.3419(5) 1.0850(4) 0.0614(3) 0.070(3) Uani 1 1 d U D . H71E H 0.3398 1.0710 0.0408 0.084 Uiso 1 1 calc R . . C718 C 0.3148(5) 1.1334(4) 0.0692(3) 0.064(3) Uani 1 1 d U . . H71F H 0.2930 1.1512 0.0543 0.077 Uiso 1 1 calc R D . C719 C 0.4612(4) 0.9362(3) 0.0862(3) 0.0426(19) Uani 1 1 d U D . N720 N 0.4496(3) 0.9095(2) 0.0657(2) 0.0416(17) Uani 1 1 d U . . C721 C 0.4098(4) 0.9335(3) 0.0519(2) 0.0396(18) Uani 1 1 d U D . N722 N 0.3841(3) 0.9814(3) 0.0565(2) 0.0438(17) Uani 1 1 d U . . C723 C 0.3993(4) 1.0051(3) 0.0763(3) 0.0409(19) Uani 1 1 d U D . N724 N 0.4380(3) 0.9850(3) 0.0920(2) 0.0419(17) Uani 1 1 d U . . N801 N 0.5685(3) 0.8145(3) 0.2061(2) 0.0486(17) Uani 1 1 d U G . C802 C 0.5326(5) 0.8498(5) 0.2249(3) 0.082(4) Uani 1 1 d U . . H80A H 0.5396 0.8811 0.2210 0.098 Uiso 1 1 calc R G . C803 C 0.4853(5) 0.8472(5) 0.2500(4) 0.089(4) Uani 1 1 d U G . H80B H 0.4608 0.8755 0.2625 0.107 Uiso 1 1 calc R . . C804 C 0.4742(4) 0.8021(4) 0.2567(3) 0.054(2) Uani 1 1 d U . . C805 C 0.5103(4) 0.7630(4) 0.2366(3) 0.061(3) Uani 1 1 d U G . H80C H 0.5040 0.7315 0.2394 0.073 Uiso 1 1 calc R . . C806 C 0.5569(4) 0.7719(4) 0.2116(3) 0.065(3) Uani 1 1 d U . . H80D H 0.5820 0.7451 0.1975 0.079 Uiso 1 1 calc R G . N807 N 0.2594(4) 0.9361(3) 0.4107(2) 0.066(2) Uani 1 1 d U . . C808 C 0.2421(5) 0.9008(5) 0.4048(3) 0.083(4) Uani 1 1 d U . . H80E H 0.2079 0.8994 0.4200 0.099 Uiso 1 1 calc R . . C809 C 0.2689(6) 0.8664(5) 0.3790(4) 0.091(4) Uani 1 1 d U . . H80F H 0.2527 0.8433 0.3756 0.109 Uiso 1 1 calc R . . C810 C 0.3182(5) 0.8646(4) 0.3582(3) 0.065(3) Uani 1 1 d U . . C811 C 0.3381(5) 0.9022(4) 0.3639(3) 0.065(3) Uani 1 1 d U . . H81A H 0.3725 0.9038 0.3494 0.078 Uiso 1 1 calc R . . C812 C 0.3083(5) 0.9354(4) 0.3899(3) 0.063(2) Uani 1 1 d U . . H81B H 0.3228 0.9597 0.3936 0.075 Uiso 1 1 calc R . . N813 N 0.3002(4) 0.6350(3) 0.3071(3) 0.071(2) Uani 1 1 d U F . C814 C 0.3514(5) 0.6333(4) 0.2893(3) 0.072(3) Uani 1 1 d U . . H81C H 0.3742 0.6043 0.2770 0.086 Uiso 1 1 calc R F . C815 C 0.3717(5) 0.6719(4) 0.2885(3) 0.067(3) Uani 1 1 d U F . H81D H 0.4076 0.6691 0.2751 0.080 Uiso 1 1 calc R . . C816 C 0.3423(5) 0.7128(4) 0.3058(3) 0.066(3) Uani 1 1 d U . . C817 C 0.2901(6) 0.7152(5) 0.3209(6) 0.121(6) Uani 1 1 d U F . H81E H 0.2664 0.7454 0.3308 0.146 Uiso 1 1 calc R . . C818 C 0.2709(6) 0.6774(5) 0.3224(5) 0.116(5) Uani 1 1 d U . . H81F H 0.2346 0.6810 0.3350 0.139 Uiso 1 1 calc R F . C819 C 0.4241(4) 0.7962(4) 0.2837(3) 0.055(2) Uani 1 1 d U F . N820 N 0.3973(4) 0.8324(3) 0.3071(2) 0.058(2) Uani 1 1 d U . . C821 C 0.3515(5) 0.8259(4) 0.3306(3) 0.062(3) Uani 1 1 d U F . N822 N 0.3322(4) 0.7886(3) 0.3317(2) 0.063(2) Uani 1 1 d U . . C823 C 0.3626(5) 0.7554(4) 0.3064(3) 0.059(2) Uani 1 1 d U F . N824 N 0.4078(3) 0.7578(3) 0.2817(2) 0.054(2) Uani 1 1 d U . . N1N N 0.1042(6) 0.7421(5) 0.1366(4) 0.136(5) Uani 1 1 d DU . . O1N O 0.0595(6) 0.7736(5) 0.1435(5) 0.176(6) Uani 1 1 d DU . . O2N O 0.1354(6) 0.7375(6) 0.1025(4) 0.173(6) Uani 1 1 d DU . . O3N O 0.1197(6) 0.7114(5) 0.1616(4) 0.164(5) Uani 1 1 d DU . . N2N N 0.7441(6) 0.9429(5) 0.2501(5) 0.149(6) Uani 1 1 d DU . . O4N O 0.7252(4) 0.9872(5) 0.2559(4) 0.157(5) Uani 1 1 d DU . . O5N O 0.7512(6) 0.9122(6) 0.2780(5) 0.196(6) Uani 1 1 d DU . . O6N O 0.7607(5) 0.9257(5) 0.2169(4) 0.156(5) Uani 1 1 d DU . . N3N N 0.1451(4) 0.3156(4) 0.9641(3) 0.088(3) Uani 1 1 d DU . . O7N O 0.1224(6) 0.2956(5) 0.9501(3) 0.148(5) Uani 1 1 d DU . . O8N O 0.1707(5) 0.3451(4) 0.9426(4) 0.142(4) Uani 1 1 d DU . . O9N O 0.1464(4) 0.3057(4) 0.9978(2) 0.095(3) Uani 1 1 d DU . . N4N N 0.3003(5) 0.0941(4) 0.9755(3) 0.112(4) Uani 1 1 d DU . . O10N O 0.2929(4) 0.1346(4) 0.9888(3) 0.125(4) Uani 1 1 d DU . . O11N O 0.2630(5) 0.0838(4) 0.9681(3) 0.132(4) Uani 1 1 d DU . . O12N O 0.3479(5) 0.0679(6) 0.9667(4) 0.201(7) Uani 1 1 d DU . . N5N N 0.7576(6) 0.3256(6) 0.0186(5) 0.146(6) Uani 1 1 d DU . . O13N O 0.7752(6) 0.3033(6) -0.0124(4) 0.172(5) Uani 1 1 d DU . . O14N O 0.7143(5) 0.3592(4) 0.0213(6) 0.201(7) Uani 1 1 d DU . . O15N O 0.7830(5) 0.3189(4) 0.0422(3) 0.122(4) Uani 1 1 d DU . . N6N N 0.8636(7) 0.8149(8) 0.1506(4) 0.175(7) Uani 1 1 d DU . . O16N O 0.8740(6) 0.8128(6) 0.1170(4) 0.182(6) Uani 1 1 d DU . . O17N O 0.8266(5) 0.7941(7) 0.1701(5) 0.198(7) Uani 1 1 d DU . . O18N O 0.8892(6) 0.8311(7) 0.1676(5) 0.209(7) Uani 1 1 d DU . . N7N N 0.6910(8) 0.1943(5) 0.1935(5) 0.190(8) Uani 1 1 d DU . . O19N O 0.7367(8) 0.1721(8) 0.1962(4) 0.263(10) Uani 1 1 d DU . . O20N O 0.6647(8) 0.2360(6) 0.2101(4) 0.231(8) Uani 1 1 d DU . . O21N O 0.6655(10) 0.1688(8) 0.1843(5) 0.306(12) Uani 1 1 d DU . . N8N N 0.2072(7) 0.4501(6) 0.0360(6) 0.191(8) Uani 1 1 d DU . . O22N O 0.1631(5) 0.4616(4) 0.0299(3) 0.137(4) Uani 1 1 d DU . . O23N O 0.2381(8) 0.4043(5) 0.0273(6) 0.282(11) Uani 1 1 d DU . . O24N O 0.2357(5) 0.4746(7) 0.0420(7) 0.278(12) Uani 1 1 d DU . . N9N N 0.7683(7) 0.0247(7) 0.4166(5) 0.104(7) Uani 0.50 1 d PDU . . O25N O 0.7720(7) 0.0684(7) 0.4073(4) 0.119(8) Uani 0.50 1 d PDU . . O26N O 0.8122(7) -0.0086(8) 0.4146(4) 0.138(8) Uani 0.50 1 d PDU . . O27N O 0.7276(8) 0.0070(8) 0.4342(5) 0.122(7) Uani 0.50 1 d PDU . . N10N N 0.0301(8) 0.2814(10) 0.1593(5) 0.262(13) Uani 1 1 d DU . . O28N O 0.0224(7) 0.2905(6) 0.1273(5) 0.207(7) Uani 1 1 d DU . . O29N O 0.0772(8) 0.2551(7) 0.1620(8) 0.295(11) Uani 1 1 d DU . . O30N O -0.0037(10) 0.2817(8) 0.1926(5) 0.308(12) Uani 1 1 d DU . . N11N N 0.8047(7) 0.9797(8) 0.0873(6) 0.242(11) Uani 1 1 d DU . . O31N O 0.8267(10) 0.9558(11) 0.1111(7) 0.360(16) Uani 1 1 d DU . . O32N O 0.7545(7) 0.9839(9) 0.1027(6) 0.286(11) Uani 1 1 d DU . . O33N O 0.8194(9) 0.9697(9) 0.0514(6) 0.287(10) Uani 1 1 d DU . . N12N N 0.5107(11) 0.6158(11) -0.0306(8) 0.186(15) Uiso 0.50 1 d PDU H 1 O34N O 0.4769(7) 0.6003(7) -0.0039(5) 0.096(6) Uiso 0.50 1 d PDU H 1 O35N O 0.5236(15) 0.6527(13) -0.0224(11) 0.259(19) Uiso 0.50 1 d PDU H 1 O36N O 0.5507(12) 0.5911(13) -0.0564(9) 0.205(14) Uiso 0.50 1 d PDU H 1 O12W O 0.5757(19) 0.5838(17) -0.0872(13) 0.245(17) Uiso 0.50 1 d PU I 2 N13N N 0.1026(8) -0.0071(8) 0.1301(6) 0.237(12) Uani 1 1 d DU . . O37N O 0.1235(7) -0.0040(6) 0.1543(4) 0.185(6) Uani 1 1 d DU . . O38N O 0.1439(11) 0.9545(7) 0.0912(17) 0.58(4) Uani 1 1 d . . . O39N O 0.0519(8) 0.0139(8) 0.1371(5) 0.279(12) Uani 1 1 d DU . . N14N N -0.021(2) 0.0888(13) 0.4218(12) 0.174(14) Uiso 0.50 1 d PDU J 1 O40N O 0.0050(19) 0.0619(14) 0.4430(11) 0.237(18) Uiso 0.50 1 d PDU J 1 O41N O -0.0258(14) 0.0707(11) 0.3936(8) 0.180(12) Uiso 0.50 1 d PDU J 1 O42N O -0.0502(10) 0.1327(9) 0.4303(7) 0.138(9) Uiso 0.50 1 d PDU J 1 O4WN O -0.1240(15) 0.0519(15) 0.3881(11) 0.210(13) Uiso 0.50 1 d PU K 1 N14M N -0.0140(16) 0.0930(13) 0.4430(10) 0.185(15) Uiso 0.50 1 d PDU L 2 O40M O 0.0110(10) 0.0616(9) 0.4624(7) 0.128(8) Uiso 0.50 1 d PDU L 2 O41M O -0.013(3) 0.079(2) 0.4112(15) 0.32(2) Uiso 0.50 1 d PDU L 2 O42M O -0.0547(19) 0.1291(18) 0.4567(15) 0.35(3) Uiso 0.50 1 d PDU L 2 O4WM O -0.1103(15) 0.1023(15) 0.3873(11) 0.207(13) Uiso 0.50 1 d PU M 2 N15N N 0.5626(12) 0.7257(9) 0.3021(8) 0.204(13) Uani 0.50 1 d PDU . . O43N O 0.5548(14) 0.6850(7) 0.3013(8) 0.223(15) Uani 0.50 1 d PDU . . O44N O 0.5213(12) 0.7578(9) 0.3217(7) 0.219(13) Uani 0.50 1 d PDU . . O45N O 0.6057(12) 0.7380(9) 0.2883(5) 0.227(15) Uani 0.50 1 d PDU . . N16N N 0.4742(9) 0.5340(9) 0.2251(8) 0.163(13) Uani 0.50 1 d PDU . . O46N O 0.4634(11) 0.5401(12) 0.1951(7) 0.239(16) Uani 0.50 1 d PDU . . O47N O 0.4670(9) 0.5716(11) 0.2440(11) 0.271(18) Uani 0.50 1 d PDU . . O48N O 0.4861(11) 0.4908(10) 0.2423(9) 0.213(13) Uani 0.50 1 d PDU . . O100 O 0.3380(4) 0.9378(4) 0.1415(3) 0.099(3) Uiso 1 1 d . . . O101 O 0.7449(4) 0.5289(4) 0.1544(3) 0.098(3) Uiso 1 1 d . . . O102 O 0.5464(4) 0.7310(4) 0.1253(3) 0.111(3) Uiso 1 1 d . . . O103 O 0.8385(4) 0.5446(4) 0.1548(3) 0.111(3) Uiso 1 1 d . . . O104 O 0.2978(4) 0.8736(4) 0.1187(3) 0.113(3) Uiso 1 1 d . . . O105 O 0.6883(4) 0.6151(4) 0.1267(3) 0.119(3) Uiso 1 1 d . . . O106 O 0.2675(4) 0.0208(4) 0.1788(3) 0.109(3) Uiso 1 1 d . . . O107 O 0.6960(4) 0.5531(4) 0.2287(3) 0.119(3) Uiso 1 1 d . . . O108 O 0.4007(5) 0.8812(4) 0.1847(3) 0.124(4) Uiso 1 1 d . . . O109 O 0.8300(5) 0.6441(4) 0.1299(3) 0.128(4) Uiso 1 1 d . . . O110 O 0.8763(5) 0.4062(4) 0.1232(3) 0.127(4) Uiso 1 1 d . . . O111 O 0.7912(4) 0.5652(4) 0.2300(3) 0.110(3) Uiso 1 1 d . . . O112 O 0.1053(5) 0.3964(5) 0.0364(4) 0.136(4) Uiso 1 1 d . . . O113 O 0.2228(4) 0.8542(4) 0.1843(3) 0.112(3) Uiso 1 1 d . . . O114 O 0.3260(5) 0.8535(5) 0.2490(3) 0.131(4) Uiso 1 1 d . . . O115 O 0.4439(4) 0.7934(4) 0.1504(3) 0.116(3) Uiso 1 1 d . . . O116 O 0.7506(6) 0.3479(5) 0.1170(4) 0.156(5) Uiso 1 1 d . . . O117 O 0.7680(5) 0.4284(4) 0.1440(3) 0.125(4) Uiso 1 1 d . . . O118 O 0.1934(5) 0.9955(4) 0.2434(3) 0.123(4) Uiso 1 1 d . . . O119 O 0.7978(5) 0.6555(4) 0.2473(3) 0.127(4) Uiso 1 1 d . . . O120 O 0.2695(5) 0.0124(4) 0.0653(3) 0.128(4) Uiso 1 1 d . . . O121 O 0.9272(5) 0.4597(4) 0.1459(3) 0.123(4) Uiso 1 1 d . . . O122 O 0.9954(5) 0.9348(4) 0.0924(3) 0.124(4) Uiso 1 1 d . . . O123 O 0.1434(5) 0.9396(5) 0.2174(3) 0.131(4) Uiso 1 1 d . . . O124 O 0.2055(6) 0.0518(6) 0.1319(4) 0.173(5) Uiso 1 1 d . . . O125 O 0.4280(5) 0.7257(4) 0.2081(3) 0.128(4) Uiso 1 1 d . . . O126 O 0.8701(5) 0.1011(5) 0.1056(4) 0.133(4) Uiso 1 1 d . . . O127 O 0.5899(5) 0.6561(5) 0.1740(4) 0.139(4) Uiso 1 1 d . . . O128 O 0.2676(5) 0.7938(5) 0.2353(4) 0.136(4) Uiso 1 1 d . . . O129 O 0.8556(5) 0.1948(5) 0.0908(4) 0.149(4) Uiso 1 1 d . . . O130 O 0.9852(5) 0.8416(5) 0.1127(3) 0.131(4) Uiso 1 1 d . . . O131 O 0.2564(6) 0.9357(5) 0.2886(4) 0.156(5) Uiso 1 1 d . . . O132 O 0.9058(6) 0.4180(5) 0.2184(4) 0.156(5) Uiso 1 1 d . . . O133 O 0.3732(5) 0.7833(5) 0.1189(4) 0.151(5) Uiso 1 1 d . . . O134 O 0.7719(6) 0.0906(6) 0.1546(4) 0.171(5) Uiso 1 1 d . . . O135 O 0.8211(7) 0.4676(6) 0.2652(5) 0.194(6) Uiso 1 1 d . . . O136 O 0.8692(5) 0.2347(5) 0.0169(4) 0.151(5) Uiso 1 1 d . . . O137 O 0.9398(9) 0.8875(9) 0.3894(7) 0.127(7) Uiso 0.50 1 d P . . O138 O 0.6571(6) 0.3208(6) 0.1573(5) 0.179(6) Uiso 1 1 d . . . O139 O 0.3701(7) 0.1790(6) 0.9714(5) 0.190(6) Uiso 1 1 d . . . O140 O 0.7297(7) 0.4563(7) 0.2653(5) 0.193(6) Uiso 1 1 d . . . O141 O 0.2136(11) 0.6451(10) 0.1183(8) 0.149(9) Uiso 0.50 1 d P . . O142 O 0.8389(6) 0.6981(5) 0.1777(4) 0.160(5) Uiso 1 1 d . . . O143 O 0.1016(7) 0.9007(7) 0.2882(5) 0.197(6) Uiso 1 1 d . . . O144 O 1.0265(13) 0.4362(12) 0.3829(9) 0.184(12) Uiso 0.50 1 d P . . O145 O 0.9135(6) 0.3061(6) 0.1424(4) 0.169(5) Uiso 1 1 d . . . O146 O 0.4985(7) 0.6366(7) 0.1918(5) 0.094(5) Uiso 0.50 1 d P . . O147 O 0.6159(5) 0.6353(5) 0.2383(4) 0.150(5) Uiso 1 1 d . . . O148 O 0.4251(6) 0.7215(6) 0.0629(4) 0.171(5) Uiso 1 1 d . . . O150 O 0.3461(7) 0.7234(6) 0.1877(5) 0.079(5) Uiso 0.50 1 d P . . O151 O 0.7554(7) 0.3887(7) 0.2123(5) 0.084(5) Uiso 0.50 1 d P . . O152 O 0.3260(8) 0.0483(8) 0.2110(6) 0.105(6) Uiso 0.50 1 d P . . O153 O 0.7120(7) 0.6566(7) 0.0600(5) 0.192(7) Uiso 1 1 d . . . O154 O 0.6684(10) 0.5954(9) 0.5864(7) 0.135(8) Uiso 0.50 1 d P . . O155 O 0.8342(7) 0.2738(6) 0.1313(5) 0.189(6) Uiso 1 1 d . . . O156 O 0.9805(9) 0.3352(9) 0.2392(7) 0.267(10) Uiso 1 1 d . . . O157 O 0.6435(7) 0.1784(7) 0.4898(5) 0.094(5) Uiso 0.50 1 d P . . O158 O 0.2316(7) 0.9371(6) 0.0795(5) 0.188(6) Uiso 1 1 d . . . O159 O 0.5613(7) 0.3672(6) 0.1538(5) 0.188(6) Uiso 1 1 d . . . O160 O 0.5811(8) 0.0194(8) 0.1545(6) 0.231(8) Uiso 1 1 d . . . O161 O 0.3505(8) 0.8248(7) 0.4432(5) 0.217(7) Uiso 1 1 d . . . O162 O 0.7285(8) 0.3961(7) 0.3295(6) 0.221(8) Uiso 1 1 d . . . O163 O 0.7354(7) 0.0108(7) 0.1773(5) 0.209(7) Uiso 1 1 d . . . O164 O 0.1025(8) 0.8093(7) 0.0552(5) 0.217(7) Uiso 1 1 d . . . O165 O 0.3938(7) 0.6465(7) 0.0465(5) 0.205(7) Uiso 1 1 d . . . O166 O 0.8176(7) 0.3992(7) 0.3254(5) 0.204(7) Uiso 1 1 d . . . O167 O 0.0006(7) 0.6108(7) 0.2452(5) 0.201(7) Uiso 1 1 d . . . O168 O 0.7022(7) 0.7072(6) 0.2927(5) 0.184(6) Uiso 1 1 d . . . O169 O 0.0345(8) 0.3940(7) 0.1100(6) 0.222(8) Uiso 1 1 d . . . O170 O 0.6181(8) 0.7319(7) 0.0611(5) 0.215(7) Uiso 1 1 d . . . O171 O 0.0871(7) 0.9633(7) 0.3373(5) 0.200(7) Uiso 1 1 d . . . O172 O 0.8554(8) 0.3544(8) 0.2088(6) 0.238(8) Uiso 1 1 d . . . O174 O 0.1503(9) 0.5934(8) 0.2243(6) 0.246(9) Uiso 1 1 d . . . O176 O 0.7075(7) 0.9511(7) 0.3591(5) 0.200(7) Uiso 1 1 d . . . O177 O 0.3930(8) 0.6159(7) 0.1773(6) 0.216(7) Uiso 1 1 d . . . O179 O 0.4224(9) 0.7292(8) 0.5049(6) 0.252(9) Uiso 1 1 d . . . O180 O 0.9266(9) 0.9822(8) 0.0583(6) 0.251(9) Uiso 1 1 d . . . O181 O 0.4828(8) 0.3241(8) 0.3399(6) 0.228(8) Uiso 1 1 d . . . O182 O 0.3207(8) 0.9909(7) 0.2802(6) 0.219(7) Uiso 1 1 d . . . O183 O 0.0452(9) 0.1503(9) 0.5453(7) 0.265(10) Uiso 1 1 d . . . O184 O 0.5248(11) 0.9309(10) 0.2876(8) 0.152(9) Uiso 0.50 1 d P . . O185 O 0.7259(10) 0.1955(9) 0.4317(7) 0.269(10) Uiso 1 1 d . . . O186 O 0.6141(10) 0.9542(9) 0.4049(7) 0.276(10) Uiso 1 1 d . . . O187 O 0.0240(7) 0.8555(7) 0.3274(5) 0.199(7) Uiso 1 1 d . . . O190 O 0.2372(9) 0.5619(9) 0.1696(7) 0.261(10) Uiso 1 1 d . . . O191 O 0.2114(9) 0.9582(8) 0.0163(6) 0.235(9) Uiso 1 1 d . . . O193 O 0.4524(9) 0.1428(9) 0.0183(7) 0.266(10) Uiso 1 1 d . . . O195 O 0.4384(8) 0.9518(8) 0.4952(6) 0.226(8) Uiso 1 1 d . . . O196 O 0.5110(8) 0.0671(7) 0.3229(6) 0.220(7) Uiso 1 1 d . . . O197 O 0.4956(10) 0.9794(9) 0.2238(7) 0.132(8) Uiso 0.50 1 d P . . O198 O 0.4177(9) 0.7881(8) 0.3905(6) 0.248(9) Uiso 1 1 d . . . O199 O 0.1830(10) 0.8131(9) 0.2994(7) 0.271(10) Uiso 1 1 d . . . O200 O 0.4414(9) 0.0529(9) 0.9836(7) 0.264(10) Uiso 1 1 d . . . O201 O 0.8997(9) 0.3169(9) 0.3062(6) 0.255(9) Uiso 1 1 d . . . O202 O 0.8005(7) 0.8152(7) 0.2498(5) 0.203(7) Uiso 1 1 d . . . O203 O 0.3563(10) 0.0253(9) 0.3255(7) 0.131(8) Uiso 0.50 1 d P . . O204 O 0.6362(8) 0.8480(7) 0.3385(6) 0.216(7) Uiso 1 1 d . . . O205 O 0.6260(9) 0.0348(8) 0.2046(6) 0.247(9) Uiso 1 1 d . . . O206 O 0.5837(12) 0.9913(11) 0.2785(8) 0.163(10) Uiso 0.50 1 d P . . O208 O 0.0281(10) 0.9693(10) 0.4104(7) 0.140(8) Uiso 0.50 1 d P . . O209 O 0.7282(10) 0.3024(10) 0.2325(8) 0.131(8) Uiso 0.50 1 d P . . O210 O 0.6148(10) 0.5309(10) 0.5837(7) 0.140(8) Uiso 0.50 1 d P . . O211 O 0.8655(7) 0.2819(7) 0.2586(5) 0.197(6) Uiso 1 1 d . . . O212 O 0.1772(11) 0.3101(11) 0.2444(8) 0.156(10) Uiso 0.50 1 d P . . O213 O 0.1777(12) 0.2146(11) 0.4698(8) 0.166(10) Uiso 0.50 1 d P . . O214 O 0.4111(10) 0.9775(10) 0.3784(7) 0.139(8) Uiso 0.50 1 d P . . O215 O 0.5011(10) 0.9032(9) 0.5373(7) 0.130(8) Uiso 0.50 1 d P . . O216 O 0.9555(12) 0.8144(11) 0.1894(8) 0.159(10) Uiso 0.50 1 d P . . O217 O 0.0317(14) 0.8941(13) 0.4659(10) 0.191(12) Uiso 0.50 1 d P . . O218 O 0.0604(14) 0.6566(13) 0.3229(10) 0.199(13) Uiso 0.50 1 d P . . O219 O 0.4201(11) 0.9643(10) 0.2016(8) 0.144(9) Uiso 0.50 1 d P . . O220 O 0.5778(13) 0.4388(12) 0.4523(9) 0.178(11) Uiso 0.50 1 d P . . O221 O 0.8640(16) 0.2931(15) 0.3952(11) 0.219(15) Uiso 0.50 1 d P . . O222 O 0.4472(11) 0.1284(10) 0.2834(8) 0.147(9) Uiso 0.50 1 d P . . O223 O 0.2961(15) 1.1279(14) 0.3678(11) 0.209(14) Uiso 0.50 1 d P . . O224 O 0.7509(9) 0.2982(8) 0.3008(7) 0.114(7) Uiso 0.50 1 d P . . O225 O 0.0599(11) 0.6709(10) 0.2473(8) 0.147(9) Uiso 0.50 1 d P . . O226 O 0.7410(13) 0.2782(13) 0.2079(10) 0.178(12) Uiso 0.50 1 d P . . O227 O 0.2769(11) 0.2218(10) 0.2569(8) 0.154(9) Uiso 0.50 1 d P . . O229 O 0.2367(13) 0.4743(12) 0.1579(9) 0.180(12) Uiso 0.50 1 d P . . O230 O 0.3503(13) 0.5608(12) 0.1545(9) 0.174(11) Uiso 0.50 1 d P . . O231 O 0.4705(10) 0.1885(10) 0.0385(7) 0.137(8) Uiso 0.50 1 d P . . O232 O 0.3910(11) 0.9831(10) 0.9021(8) 0.143(9) Uiso 0.50 1 d P . . O233 O 0.7433(13) 0.3096(12) 0.3343(10) 0.184(12) Uiso 0.50 1 d P . . O234 O 0.9474(12) 0.9766(12) 0.3777(9) 0.174(11) Uiso 0.50 1 d P . . O235 O 0.7484(10) 0.6451(9) 0.0433(7) 0.128(8) Uiso 0.50 1 d P . . O236 O 0.3395(13) 0.9987(12) 0.9239(9) 0.174(11) Uiso 0.50 1 d P . . O238 O 0.8397(12) 0.1806(11) 0.4101(9) 0.169(11) Uiso 0.50 1 d P . . O239 O 0.4686(15) 0.5599(15) 0.3087(11) 0.219(15) Uiso 0.50 1 d P . . O240 O 0.7571(16) 0.3200(15) 0.2553(12) 0.225(16) Uiso 0.50 1 d P . . O241 O 0.7178(13) 0.2682(12) 0.3828(9) 0.175(11) Uiso 0.50 1 d P . . O242 O 0.3923(14) 0.0398(13) 0.5227(10) 0.190(12) Uiso 0.50 1 d P . . O243 O 0.5130(10) 0.0907(10) 0.0660(7) 0.139(8) Uiso 0.50 1 d P . . O244 O 0.8383(11) 0.2555(10) 0.3599(7) 0.145(9) Uiso 0.50 1 d P . . O245 O 0.5781(10) 0.4348(10) 0.5190(7) 0.143(9) Uiso 0.50 1 d P . . O246 O 0.4752(15) 0.1445(15) 0.0636(11) 0.204(14) Uiso 0.50 1 d P . . O247 O 0.9835(8) 0.8033(8) 0.2960(6) 0.236(8) Uiso 1 1 d . . . O248 O 0.2842(17) 0.5484(16) 0.0811(12) 0.247(18) Uiso 0.50 1 d P . . O249 O 0.1773(12) 0.9022(11) 0.3407(9) 0.168(11) Uiso 0.50 1 d P . . O250 O 0.3873(7) 0.6733(7) 0.4696(5) 0.202(7) Uiso 1 1 d . . . O251 O 0.1064(13) 0.4335(12) 0.1247(9) 0.182(12) Uiso 0.50 1 d P . . O252 O 0.9013(13) 0.7523(12) 0.2496(9) 0.186(12) Uiso 0.50 1 d P . . O253 O 0.4856(13) 0.0789(13) 0.1409(10) 0.191(13) Uiso 0.50 1 d P . . O254 O 0.4829(11) 0.4006(10) 0.3160(8) 0.148(9) Uiso 0.50 1 d P . . O255 O 0.7977(12) 0.2287(11) 0.1862(8) 0.166(10) Uiso 0.50 1 d P . . O256 O 1.0818(14) 0.5192(13) 0.2481(10) 0.194(13) Uiso 0.50 1 d P . . O257 O 0.4176(17) 0.0629(16) 0.2622(12) 0.234(16) Uiso 0.50 1 d P . . O258 O 0.4897(13) 0.2828(12) 0.2624(9) 0.178(11) Uiso 0.50 1 d P . . O259 O 0.4117(11) 0.2289(11) 0.2873(8) 0.154(9) Uiso 0.50 1 d P . . O260 O 0.3768(12) 0.6024(11) 0.3769(8) 0.162(10) Uiso 0.50 1 d P . . O262 O 0.5105(13) 0.7187(12) 0.0122(9) 0.169(11) Uiso 0.50 1 d P . . O265 O 0.8392(17) 0.7609(16) 0.1103(12) 0.245(17) Uiso 0.50 1 d P . . O266 O 0.4971(18) 0.4945(17) 0.5668(13) 0.255(18) Uiso 0.50 1 d P . . O267 O 1.1094(14) 0.2879(13) 0.2318(10) 0.199(13) Uiso 0.50 1 d P . . O269 O 0.3355(13) 0.1100(13) 0.4913(9) 0.187(12) Uiso 0.50 1 d P . . O270 O 0.7215(13) 0.7822(12) 0.3182(9) 0.177(11) Uiso 0.50 1 d P . . O271 O 0.4180(12) 0.6658(12) 0.5670(9) 0.172(11) Uiso 0.50 1 d P . . O272 O 0.6237(10) 0.8505(10) 0.4194(7) 0.138(8) Uiso 0.50 1 d P . . O273 O 0.438(2) 1.013(2) 0.1896(16) 0.31(2) Uiso 0.50 1 d P . . O274 O 0.5139(16) 0.3151(15) 0.1494(11) 0.221(15) Uiso 0.50 1 d P . . O275 O 0.7306(12) 0.4182(12) 0.2362(9) 0.162(10) Uiso 0.50 1 d P . . O277 O 0.6331(12) 0.6169(11) 0.9017(9) 0.168(11) Uiso 0.50 1 d P . . O278 O 0.7974(14) 0.3979(13) 0.4092(10) 0.195(13) Uiso 0.50 1 d P . . O279 O 0.4063(15) 1.1943(14) 0.3965(10) 0.207(14) Uiso 0.50 1 d P . . O280 O 0.3528(10) 0.1333(10) 0.2122(7) 0.142(9) Uiso 0.50 1 d P . . O281 O 0.1478(16) 0.4499(15) 0.1545(12) 0.229(16) Uiso 0.50 1 d P . . O282 O 0.9886(15) 0.5033(14) 0.3309(11) 0.211(14) Uiso 0.50 1 d P . . O283 O 0.1476(11) 0.7512(10) 0.3528(8) 0.147(9) Uiso 0.50 1 d P . . O285 O 0.6709(13) 0.6848(12) 0.2756(9) 0.174(11) Uiso 0.50 1 d P . . O287 O 0.6346(18) 0.9386(17) 0.3179(13) 0.250(18) Uiso 0.50 1 d P . . O288 O 0.2395(17) 0.9787(16) -0.0065(12) 0.225(17) Uiso 0.50 1 d P . . O289 O 0.0981(9) 0.9098(8) 0.0544(6) 0.117(7) Uiso 0.50 1 d P . . O290 O 0.5581(15) 0.8414(14) 0.3223(11) 0.208(14) Uiso 0.50 1 d P . . O291 O 0.3917(13) 0.3687(13) 0.2642(10) 0.189(12) Uiso 0.50 1 d P . . O292 O 0.4678(12) 0.2500(12) -0.0160(8) 0.163(10) Uiso 0.50 1 d P . . O293 O 0.5007(13) 0.7837(12) 0.4689(9) 0.177(11) Uiso 0.50 1 d P . . O294 O 0.2752(15) 0.8982(14) 0.2149(11) 0.217(15) Uiso 0.50 1 d P . . O295 O 1.1777(17) 0.4106(16) 0.3142(12) 0.236(17) Uiso 0.50 1 d P . . O296 O 0.4789(16) 0.4410(15) 0.1990(12) 0.227(16) Uiso 0.50 1 d P . . O297 O 1.0747(14) 0.4745(13) 0.3164(10) 0.192(13) Uiso 0.50 1 d P . . O298 O 0.5377(15) 0.8049(13) 0.4576(10) 0.193(13) Uiso 0.50 1 d P . . O299 O 0.8874(11) 0.6573(11) 0.2728(8) 0.159(10) Uiso 0.50 1 d P . . O300 O 0.4988(12) 0.0299(11) 0.0064(8) 0.165(10) Uiso 0.50 1 d P . . O301 O 0.8760(15) 0.2100(14) 0.4477(11) 0.210(14) Uiso 0.50 1 d P . . O302 O 0.5102(10) 0.6369(9) 0.2741(7) 0.133(8) Uiso 0.50 1 d P . . O303 O 0.4422(10) 0.0028(9) 0.9659(7) 0.133(8) Uiso 0.50 1 d P . . O304 O 0.0932(11) 0.4001(10) 0.1696(8) 0.146(9) Uiso 0.50 1 d P . . O305 O 0.4214(13) 1.2833(12) 0.1676(9) 0.179(11) Uiso 0.50 1 d P . . O306 O 0.5240(15) 0.1399(14) 0.2051(10) 0.206(14) Uiso 0.50 1 d P . . O307 O 0.0104(11) 0.7660(10) 0.2286(8) 0.149(9) Uiso 0.50 1 d P . . 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 Ru1A 0.0433(4) 0.0338(4) 0.0515(5) -0.0036(3) -0.0087(4) -0.0098(3) Ru2A 0.1230(9) 0.0516(6) 0.0774(7) 0.0081(5) -0.0546(7) -0.0212(6) Ru3A 0.0730(6) 0.0472(5) 0.0473(5) -0.0060(4) 0.0027(4) -0.0218(4) Ru4A 0.0502(5) 0.0348(4) 0.0691(6) 0.0011(4) -0.0181(4) -0.0091(4) Ru5A 0.0578(5) 0.0331(4) 0.0681(5) 0.0033(4) -0.0299(4) -0.0173(4) Ru6A 0.1243(10) 0.0586(6) 0.0504(6) -0.0149(5) -0.0026(6) -0.0101(6) S11A 0.0444(14) 0.0450(13) 0.0576(15) -0.0004(11) -0.0153(12) -0.0071(11) S13A 0.0625(17) 0.0448(14) 0.0828(19) -0.0109(13) -0.0248(15) -0.0186(13) S14A 0.0528(16) 0.0599(16) 0.0559(16) -0.0022(13) -0.0159(13) -0.0045(13) C11A 0.063(14) 0.042(10) 0.077(16) 0.007(10) -0.035(15) -0.021(9) C12A 0.056(10) 0.040(8) 0.086(14) 0.005(11) -0.040(11) -0.014(9) S12A 0.038(6) 0.026(4) 0.167(12) -0.003(5) -0.010(7) -0.017(4) C13A 0.052(10) 0.043(10) 0.147(18) 0.005(12) -0.020(13) -0.030(7) C14A 0.052(11) 0.042(9) 0.15(2) 0.017(12) -0.019(16) -0.033(9) C11C 0.065(13) 0.062(10) 0.072(12) 0.004(9) -0.032(12) -0.004(7) C12C 0.063(10) 0.046(8) 0.106(14) 0.018(9) -0.020(9) 0.011(7) S12C 0.037(5) 0.048(4) 0.154(8) 0.034(4) -0.005(5) -0.012(3) C13C 0.068(11) 0.051(10) 0.143(16) 0.022(10) -0.020(10) -0.019(8) C14C 0.071(14) 0.044(9) 0.146(17) 0.013(10) -0.023(15) -0.025(10) C15A 0.083(7) 0.100(9) 0.081(6) -0.013(6) -0.037(6) -0.031(7) C16A 0.073(6) 0.090(8) 0.082(7) -0.036(7) -0.027(5) -0.008(6) C17A 0.059(6) 0.074(7) 0.062(6) -0.011(6) -0.012(5) -0.005(5) C18A 0.045(6) 0.064(6) 0.058(5) 0.005(5) -0.008(5) -0.010(5) S21A 0.114(3) 0.065(2) 0.100(3) 0.0044(18) -0.060(2) -0.0268(19) S22A 0.189(5) 0.104(3) 0.117(3) -0.016(3) -0.081(3) -0.047(3) S23A 0.151(4) 0.077(2) 0.069(2) 0.0087(17) -0.044(2) -0.024(2) S24A 0.177(4) 0.057(2) 0.097(3) 0.0120(18) -0.076(3) -0.015(2) C21A 0.142(13) 0.090(9) 0.151(11) 0.008(8) -0.074(7) -0.062(9) C22A 0.224(17) 0.108(13) 0.146(13) -0.022(8) -0.073(9) -0.075(11) C23A 0.221(16) 0.118(14) 0.159(15) -0.055(11) -0.062(10) -0.057(9) C24A 0.201(14) 0.097(10) 0.138(15) -0.035(10) -0.066(9) -0.033(10) C25A 0.208(12) 0.088(8) 0.084(8) 0.030(7) -0.070(8) -0.040(10) C26A 0.229(13) 0.095(11) 0.097(7) 0.022(9) -0.084(9) 0.006(11) C27A 0.169(9) 0.073(9) 0.136(9) -0.007(8) -0.094(9) 0.003(10) C28A 0.145(10) 0.064(6) 0.133(9) 0.001(8) -0.083(7) -0.011(8) S31A 0.098(2) 0.0693(19) 0.0565(17) -0.0169(14) -0.0008(16) -0.0382(18) S32A 0.073(2) 0.0462(15) 0.0747(19) -0.0066(14) 0.0070(16) -0.0215(14) S33A 0.085(2) 0.0590(17) 0.0452(15) -0.0048(13) 0.0016(14) -0.0135(15) S34A 0.077(2) 0.114(3) 0.069(2) -0.0127(19) 0.0066(17) -0.035(2) C31A 0.113(10) 0.076(6) 0.089(7) -0.038(6) 0.006(7) -0.043(6) C32A 0.094(10) 0.068(7) 0.102(7) -0.011(6) -0.002(7) -0.037(7) C33A 0.097(9) 0.054(6) 0.078(6) 0.009(6) 0.010(7) -0.020(7) C34A 0.089(8) 0.070(6) 0.055(6) 0.013(5) -0.004(6) -0.017(6) C35A 0.087(7) 0.107(10) 0.073(8) -0.004(7) -0.004(6) -0.007(7) C36A 0.098(9) 0.122(12) 0.108(10) -0.037(8) -0.027(8) -0.003(9) C37A 0.094(8) 0.107(11) 0.087(8) -0.012(7) -0.006(7) -0.030(8) C38A 0.111(7) 0.099(9) 0.073(7) -0.006(7) -0.018(7) -0.047(7) S41A 0.0682(18) 0.0471(15) 0.086(2) -0.0062(14) -0.0159(16) -0.0209(14) S43A 0.0573(16) 0.0343(12) 0.0715(17) 0.0040(12) -0.0246(14) -0.0038(11) C41A 0.073(8) 0.062(9) 0.128(19) -0.005(12) -0.040(11) -0.025(10) C42A 0.066(9) 0.065(9) 0.156(16) -0.018(12) -0.036(12) -0.018(8) S42A 0.045(3) 0.049(3) 0.071(5) 0.000(3) -0.005(3) -0.004(2) C43A 0.047(8) 0.055(7) 0.073(12) -0.003(8) -0.018(9) -0.005(8) C44A 0.060(8) 0.044(9) 0.076(14) 0.000(11) -0.027(9) -0.003(9) C41C 0.062(9) 0.065(9) 0.123(19) 0.000(13) -0.037(12) -0.019(13) C42C 0.064(11) 0.069(10) 0.120(17) 0.001(10) -0.018(11) -0.017(10) S42C 0.059(5) 0.066(5) 0.097(8) 0.003(5) -0.031(5) -0.019(4) C43C 0.054(9) 0.062(10) 0.087(14) 0.005(9) -0.018(12) -0.004(9) C44C 0.063(9) 0.045(12) 0.076(17) 0.005(12) -0.026(11) 0.001(11) C45A 0.067(15) 0.045(11) 0.076(9) 0.016(8) -0.034(10) -0.003(11) C46A 0.060(11) 0.055(9) 0.076(8) 0.006(8) -0.043(9) -0.009(8) S44A 0.055(4) 0.054(4) 0.079(5) 0.002(3) -0.038(4) -0.011(3) C47A 0.108(14) 0.065(9) 0.073(10) -0.004(8) -0.035(10) -0.021(9) C48A 0.131(18) 0.067(10) 0.087(9) -0.014(13) -0.039(12) -0.032(13) C45C 0.075(16) 0.045(11) 0.073(9) 0.004(10) -0.027(10) 0.000(14) C46C 0.097(16) 0.059(9) 0.087(11) -0.002(11) -0.048(12) 0.001(10) S44C 0.090(7) 0.050(4) 0.069(5) 0.005(3) -0.035(5) -0.014(5) C47C 0.104(16) 0.089(12) 0.078(13) 0.000(10) -0.024(12) -0.046(12) C48C 0.128(18) 0.080(11) 0.088(9) -0.010(13) -0.039(13) -0.044(13) S51A 0.0560(17) 0.0567(16) 0.081(2) 0.0021(14) -0.0323(15) -0.0141(13) S52A 0.078(2) 0.0601(17) 0.081(2) 0.0168(15) -0.0312(17) -0.0344(15) S53A 0.081(2) 0.0290(12) 0.087(2) -0.0006(12) -0.0475(17) -0.0120(12) S54A 0.088(2) 0.0504(16) 0.106(2) -0.0026(15) -0.0587(19) -0.0242(15) C51A 0.059(7) 0.095(8) 0.102(7) 0.010(7) -0.016(7) -0.028(6) C52A 0.077(6) 0.085(7) 0.107(10) 0.007(7) -0.015(8) -0.044(6) C53A 0.119(7) 0.051(5) 0.118(10) 0.044(6) -0.060(7) -0.035(6) C54A 0.117(7) 0.038(5) 0.093(7) 0.007(5) -0.059(7) -0.028(5) C55A 0.119(9) 0.035(6) 0.095(7) -0.007(5) -0.055(7) -0.010(5) C56A 0.100(8) 0.059(7) 0.103(9) -0.020(6) -0.060(6) -0.017(6) C57A 0.109(9) 0.069(7) 0.103(9) -0.001(6) -0.075(7) -0.017(6) C58A 0.066(7) 0.085(8) 0.116(8) 0.001(7) -0.057(7) -0.021(5) S61A 0.148(3) 0.0559(19) 0.080(2) -0.0193(17) -0.032(2) -0.009(2) S63A 0.137(3) 0.088(3) 0.056(2) -0.0044(17) -0.001(2) -0.029(2) C61A 0.144(9) 0.079(19) 0.097(14) -0.040(11) -0.038(14) 0.007(14) C62A 0.148(17) 0.088(12) 0.085(13) -0.075(9) -0.019(11) 0.009(13) S62A 0.088(6) 0.115(7) 0.067(6) -0.045(5) -0.002(5) 0.000(5) C63A 0.127(15) 0.125(15) 0.066(13) -0.055(10) 0.015(14) -0.031(11) C64A 0.145(11) 0.123(17) 0.071(17) -0.025(14) 0.023(13) -0.046(14) C61C 0.152(10) 0.090(17) 0.102(19) -0.023(12) -0.046(14) 0.008(11) C62C 0.130(12) 0.150(15) 0.092(17) 0.004(12) -0.039(13) 0.015(13) S62C 0.129(7) 0.086(5) 0.079(6) -0.039(4) -0.004(5) -0.015(4) C63C 0.131(10) 0.139(16) 0.080(14) -0.014(10) 0.016(12) -0.016(13) C64C 0.144(11) 0.15(2) 0.059(15) -0.009(15) -0.003(10) -0.050(14) C65A 0.13(2) 0.105(12) 0.040(12) -0.004(9) -0.019(14) 0.009(15) C66A 0.13(2) 0.117(13) 0.073(9) -0.013(10) -0.033(13) -0.023(15) S64A 0.124(8) 0.074(5) 0.078(5) -0.019(3) -0.027(5) -0.004(5) C67A 0.132(16) 0.078(9) 0.102(12) -0.010(9) -0.044(12) -0.030(11) C68A 0.162(19) 0.058(12) 0.090(13) -0.019(10) -0.032(16) -0.017(13) C65C 0.13(2) 0.131(16) 0.035(15) 0.012(14) -0.009(14) -0.021(16) C66C 0.129(19) 0.107(15) 0.074(15) -0.019(11) -0.033(13) -0.017(12) S64C 0.123(10) 0.072(6) 0.061(5) -0.024(4) -0.016(6) -0.010(6) C67C 0.144(16) 0.088(15) 0.102(16) -0.013(11) -0.029(10) -0.044(13) C68C 0.159(19) 0.059(16) 0.093(16) -0.016(11) -0.020(15) -0.030(14) N101 0.052(5) 0.051(5) 0.053(5) -0.001(4) -0.011(4) -0.017(4) C102 0.066(7) 0.111(9) 0.064(6) -0.018(7) -0.008(5) -0.043(7) C103 0.067(6) 0.104(9) 0.060(5) -0.030(6) -0.011(5) -0.033(7) C104 0.062(6) 0.044(5) 0.052(5) -0.004(4) -0.009(4) -0.019(5) C105 0.053(6) 0.143(11) 0.057(5) -0.001(7) -0.002(5) -0.049(7) C106 0.065(6) 0.118(10) 0.058(5) 0.014(7) -0.018(5) -0.044(7) N107 0.103(7) 0.059(6) 0.060(5) 0.010(4) -0.033(5) -0.031(5) C108 0.135(11) 0.086(9) 0.057(6) 0.017(6) -0.032(7) -0.060(8) C109 0.123(10) 0.078(8) 0.063(6) 0.011(6) -0.028(6) -0.051(7) C110 0.077(7) 0.050(6) 0.058(5) 0.000(5) -0.021(5) -0.017(5) C111 0.078(7) 0.054(6) 0.055(6) 0.002(5) -0.022(5) -0.015(5) C112 0.080(8) 0.064(7) 0.064(6) -0.003(5) -0.019(6) -0.025(6) N113 0.077(6) 0.042(5) 0.046(4) -0.004(4) 0.002(4) -0.023(4) C114 0.073(6) 0.049(6) 0.042(5) -0.006(4) 0.002(5) -0.025(5) C115 0.072(6) 0.047(6) 0.051(5) 0.002(5) -0.007(4) -0.023(5) C116 0.080(5) 0.046(5) 0.045(5) 0.005(4) -0.011(4) -0.033(5) C117 0.081(6) 0.054(6) 0.047(5) -0.002(5) -0.005(5) -0.036(6) C118 0.081(7) 0.054(6) 0.048(6) 0.001(5) -0.001(5) -0.026(6) C119 0.068(6) 0.039(5) 0.051(5) -0.002(4) -0.009(4) -0.013(5) N120 0.068(5) 0.050(5) 0.061(4) -0.007(4) -0.014(4) -0.019(4) C121 0.068(6) 0.050(6) 0.063(5) 0.004(5) -0.021(5) -0.015(5) N122 0.073(5) 0.052(5) 0.047(4) -0.001(4) -0.010(4) -0.024(4) C123 0.069(5) 0.040(5) 0.046(5) 0.002(4) -0.004(4) -0.020(5) N124 0.073(5) 0.050(5) 0.038(4) 0.000(4) -0.010(4) -0.024(4) N201 0.039(4) 0.043(4) 0.056(5) -0.016(4) -0.006(4) -0.013(3) C202 0.041(5) 0.039(4) 0.105(8) -0.010(5) -0.022(6) -0.017(4) C203 0.040(5) 0.044(5) 0.134(10) -0.024(6) -0.023(6) -0.006(4) C204 0.039(5) 0.041(4) 0.082(7) -0.016(5) -0.013(5) -0.011(3) C205 0.046(5) 0.043(4) 0.091(8) -0.013(5) -0.017(6) -0.012(4) C206 0.036(5) 0.052(5) 0.095(8) -0.013(6) -0.015(5) -0.011(4) N207 0.054(5) 0.037(4) 0.059(5) -0.007(4) -0.020(4) -0.010(3) C208 0.055(5) 0.035(5) 0.082(7) -0.018(5) -0.022(6) -0.005(4) C209 0.051(5) 0.032(4) 0.071(6) -0.008(4) -0.021(5) -0.014(4) C210 0.048(4) 0.036(4) 0.077(7) -0.014(5) -0.020(5) -0.006(3) C211 0.050(5) 0.036(5) 0.142(11) -0.020(6) -0.029(7) -0.005(4) C212 0.048(5) 0.039(5) 0.118(9) -0.017(6) -0.028(6) -0.007(4) N213 0.057(5) 0.028(4) 0.074(5) -0.003(4) -0.035(4) -0.005(3) C214 0.044(5) 0.041(5) 0.068(6) -0.008(4) -0.019(5) -0.006(4) C215 0.053(5) 0.037(5) 0.066(6) -0.014(4) -0.018(5) -0.006(4) C216 0.059(5) 0.036(4) 0.067(6) -0.011(4) -0.020(5) -0.014(4) C217 0.065(6) 0.035(5) 0.104(8) -0.019(5) -0.045(6) 0.001(4) C218 0.052(5) 0.034(5) 0.084(7) -0.016(5) -0.028(5) -0.004(4) C219 0.041(5) 0.041(4) 0.076(7) -0.014(5) -0.016(5) -0.011(4) N220 0.046(4) 0.035(4) 0.088(6) -0.015(4) -0.021(4) -0.003(3) C221 0.053(5) 0.037(4) 0.078(7) -0.017(5) -0.026(5) -0.010(4) N222 0.056(4) 0.034(4) 0.070(5) -0.015(4) -0.027(4) -0.005(3) C223 0.046(5) 0.038(4) 0.073(6) -0.009(5) -0.010(5) -0.014(4) N224 0.044(4) 0.037(4) 0.077(6) -0.012(4) -0.017(4) -0.007(3) N301 0.109(8) 0.050(5) 0.050(5) -0.005(4) -0.012(5) -0.008(5) C302 0.135(11) 0.054(6) 0.067(7) -0.010(5) -0.026(7) -0.011(7) C303 0.124(10) 0.055(5) 0.061(7) -0.003(5) -0.029(7) -0.011(7) C304 0.102(9) 0.050(5) 0.070(6) -0.002(5) -0.016(6) -0.021(6) C305 0.244(17) 0.051(7) 0.108(10) 0.010(6) -0.083(11) -0.039(10) C306 0.235(17) 0.067(7) 0.091(10) 0.006(7) -0.076(10) -0.029(10) N307 0.077(6) 0.033(4) 0.066(5) 0.001(4) -0.014(5) 0.002(4) C308 0.247(17) 0.031(5) 0.072(7) -0.005(5) -0.038(10) -0.011(9) C309 0.256(17) 0.039(6) 0.065(7) -0.005(5) -0.042(10) 0.005(9) C310 0.097(8) 0.034(5) 0.065(5) -0.007(4) -0.007(6) -0.012(5) C311 0.083(8) 0.041(5) 0.077(6) -0.006(5) -0.030(6) -0.009(5) C312 0.088(8) 0.029(5) 0.076(6) -0.002(4) -0.034(6) -0.007(5) N313 0.090(7) 0.049(5) 0.048(5) -0.008(4) -0.006(5) -0.020(5) C314 0.127(10) 0.050(6) 0.057(6) -0.003(5) -0.024(7) -0.025(7) C315 0.125(10) 0.047(5) 0.056(6) -0.014(4) -0.020(7) -0.017(7) C316 0.106(9) 0.046(5) 0.053(6) -0.006(4) -0.011(6) -0.015(6) C317 0.111(9) 0.056(5) 0.047(6) 0.006(4) -0.019(6) -0.021(6) C318 0.111(9) 0.047(5) 0.058(6) -0.003(5) -0.017(6) -0.020(6) C319 0.089(8) 0.048(5) 0.065(6) 0.004(4) -0.008(6) -0.015(6) N320 0.089(7) 0.047(5) 0.069(5) -0.001(4) -0.016(5) -0.019(5) C321 0.079(7) 0.043(5) 0.064(5) -0.004(4) -0.008(6) -0.009(5) N322 0.099(7) 0.048(4) 0.065(5) -0.004(4) -0.013(5) -0.016(5) C323 0.103(9) 0.055(5) 0.061(6) -0.001(4) -0.012(7) -0.020(6) N324 0.125(8) 0.047(5) 0.072(6) 0.001(4) -0.027(6) -0.023(6) N401 0.105(7) 0.065(6) 0.058(5) -0.004(5) -0.022(5) -0.010(5) C402 0.145(12) 0.083(10) 0.108(10) 0.044(8) 0.007(8) 0.017(9) C403 0.128(11) 0.090(10) 0.104(9) 0.045(8) 0.014(8) 0.012(8) C404 0.100(8) 0.060(7) 0.071(7) 0.014(6) -0.018(5) -0.012(5) C405 0.109(9) 0.099(10) 0.061(7) 0.030(7) -0.007(6) 0.005(7) C406 0.107(9) 0.079(9) 0.070(7) 0.019(6) -0.021(6) -0.005(7) N407 0.108(7) 0.057(6) 0.081(7) 0.012(5) -0.034(6) -0.019(5) C408 0.117(9) 0.064(7) 0.079(8) 0.009(6) -0.034(7) -0.024(6) C409 0.112(8) 0.069(8) 0.076(8) 0.013(6) -0.022(7) -0.009(7) C410 0.116(8) 0.066(7) 0.065(7) 0.015(5) -0.024(7) -0.014(6) C411 0.109(9) 0.086(10) 0.122(11) 0.043(8) -0.014(8) -0.014(7) C412 0.114(9) 0.088(10) 0.110(11) 0.043(8) -0.026(8) -0.017(8) N413 0.059(5) 0.031(4) 0.063(5) 0.000(3) -0.025(4) -0.008(4) C414 0.080(7) 0.042(6) 0.064(6) 0.006(4) -0.027(5) -0.003(5) C415 0.082(7) 0.043(5) 0.066(6) 0.000(5) -0.011(5) -0.005(5) C416 0.075(6) 0.048(5) 0.067(6) 0.008(4) -0.026(4) -0.019(5) C417 0.084(7) 0.042(6) 0.075(7) 0.007(5) -0.013(5) -0.004(5) C418 0.083(8) 0.040(6) 0.082(7) 0.002(5) -0.015(6) -0.001(5) C419 0.104(8) 0.058(7) 0.066(6) 0.009(5) -0.014(5) -0.013(5) N420 0.107(7) 0.066(6) 0.064(6) 0.014(5) -0.015(5) -0.010(5) C421 0.101(8) 0.069(7) 0.074(7) 0.013(5) -0.027(6) -0.016(5) N422 0.083(6) 0.047(5) 0.073(5) 0.010(4) -0.021(5) -0.010(4) C423 0.086(7) 0.052(6) 0.069(6) 0.009(5) -0.020(5) -0.010(5) N424 0.086(6) 0.057(6) 0.071(6) 0.014(4) -0.012(5) -0.007(5) Ru1B 0.0448(5) 0.0524(5) 0.0708(6) -0.0213(4) -0.0222(4) -0.0084(4) Ru2B 0.1013(8) 0.0653(6) 0.0401(5) -0.0013(4) -0.0262(5) -0.0165(5) Ru3B 0.0588(5) 0.0304(4) 0.0568(5) 0.0062(3) -0.0238(4) -0.0134(4) Ru4B 0.0608(5) 0.0507(5) 0.0533(5) -0.0119(4) -0.0247(4) -0.0136(4) Ru5B 0.0678(6) 0.0462(5) 0.0785(6) 0.0053(4) -0.0144(5) -0.0246(4) Ru6B 0.0469(5) 0.0460(5) 0.0736(6) 0.0032(4) -0.0281(4) -0.0134(4) S11B 0.0635(18) 0.0599(16) 0.0793(19) -0.0264(14) -0.0413(15) 0.0028(13) S12B 0.0660(19) 0.0678(19) 0.130(3) -0.0366(19) -0.041(2) -0.0170(16) S13B 0.0614(19) 0.077(2) 0.085(2) -0.0040(16) -0.0138(16) -0.0273(16) S14B 0.0528(16) 0.0665(18) 0.092(2) -0.0392(16) -0.0242(15) -0.0035(14) C11B 0.071(8) 0.078(7) 0.114(7) -0.049(5) -0.059(7) 0.010(6) C12B 0.083(9) 0.092(7) 0.130(7) -0.059(6) -0.048(7) -0.022(7) C13B 0.101(10) 0.071(7) 0.179(11) -0.018(7) -0.061(11) -0.041(7) C14B 0.089(10) 0.073(8) 0.170(10) 0.007(6) -0.045(10) -0.043(7) C15B 0.063(7) 0.122(9) 0.089(8) -0.022(6) -0.004(5) -0.027(6) C16B 0.062(7) 0.094(9) 0.121(9) -0.039(6) -0.013(5) -0.016(5) C17B 0.059(6) 0.082(8) 0.122(8) -0.039(6) -0.050(5) 0.016(5) C18B 0.062(7) 0.055(6) 0.104(7) -0.031(5) -0.045(6) 0.016(5) S21B 0.111(3) 0.072(2) 0.091(2) -0.0141(17) -0.065(2) -0.0141(18) S22B 0.112(3) 0.079(2) 0.0620(19) -0.0166(16) -0.0443(18) 0.0044(19) S23B 0.129(3) 0.086(2) 0.0521(18) 0.0074(16) 0.0099(19) -0.027(2) S24B 0.161(4) 0.102(3) 0.057(2) -0.0050(19) -0.050(2) 0.024(3) C21B 0.129(10) 0.104(9) 0.130(11) -0.050(9) -0.082(7) -0.013(6) C22B 0.144(11) 0.100(10) 0.116(10) -0.051(8) -0.084(7) 0.016(7) C23B 0.138(12) 0.125(11) 0.052(7) -0.024(6) -0.014(6) 0.013(8) C24B 0.128(11) 0.120(10) 0.050(7) 0.002(6) 0.002(6) -0.008(6) C25B 0.188(12) 0.100(10) 0.083(10) 0.048(8) -0.001(10) -0.005(7) C26B 0.183(11) 0.099(9) 0.081(10) 0.023(8) -0.033(11) 0.007(9) C27B 0.168(8) 0.108(9) 0.065(8) -0.008(7) -0.071(7) 0.013(8) C28B 0.152(10) 0.110(9) 0.103(10) -0.039(7) -0.090(8) -0.002(7) S31B 0.0633(17) 0.0503(15) 0.0652(17) 0.0175(12) -0.0329(14) -0.0102(13) S33B 0.0648(17) 0.0438(14) 0.0640(16) -0.0052(12) -0.0184(13) -0.0235(12) C31B 0.068(12) 0.071(13) 0.105(16) 0.007(12) -0.038(8) 0.006(8) C32B 0.092(12) 0.072(10) 0.118(14) -0.033(10) -0.048(10) 0.039(9) S32B 0.082(5) 0.043(3) 0.077(5) -0.001(3) -0.024(3) 0.000(3) C33B 0.110(12) 0.043(7) 0.098(13) -0.026(9) -0.025(10) -0.008(7) C34B 0.095(11) 0.052(10) 0.082(17) -0.020(11) -0.015(9) -0.028(9) C31D 0.067(12) 0.038(12) 0.104(15) 0.015(11) -0.044(10) -0.006(8) C32D 0.071(7) 0.023(10) 0.087(13) 0.015(8) -0.021(9) 0.001(7) S32D 0.073(5) 0.029(3) 0.095(7) 0.013(4) -0.029(4) -0.014(3) C33D 0.089(10) 0.024(9) 0.090(10) -0.005(8) -0.016(10) -0.010(9) C34D 0.094(12) 0.053(13) 0.058(15) -0.011(11) -0.014(10) -0.024(11) S34B 0.075(3) 0.052(3) 0.065(2) 0.0192(18) -0.0292(19) -0.030(2) C35B 0.071(8) 0.070(17) 0.072(7) -0.004(7) -0.014(5) -0.040(8) C36B 0.083(9) 0.046(7) 0.090(8) 0.006(6) -0.023(6) -0.029(6) C37B 0.091(9) 0.069(9) 0.072(8) 0.024(6) -0.036(6) -0.029(7) C38B 0.084(9) 0.080(9) 0.059(6) 0.029(7) -0.036(6) -0.031(7) S34D 0.077(8) 0.029(8) 0.074(6) 0.016(5) -0.019(5) -0.009(6) C35D 0.072(13) 0.04(2) 0.076(12) -0.012(15) -0.011(8) -0.032(13) C36D 0.074(8) 0.05(2) 0.069(10) 0.002(17) -0.016(9) -0.022(12) C37D 0.085(12) 0.063(18) 0.060(8) 0.030(10) -0.029(9) -0.028(14) C38D 0.088(14) 0.08(2) 0.067(9) 0.038(14) -0.039(9) -0.019(15) S41B 0.0580(16) 0.0530(15) 0.0662(17) -0.0238(13) -0.0142(13) -0.0063(13) S43B 0.081(2) 0.0576(16) 0.0797(19) -0.0011(14) -0.0512(16) -0.0207(14) C41B 0.078(11) 0.057(7) 0.080(10) -0.023(8) -0.017(9) -0.012(6) C42B 0.082(9) 0.062(7) 0.072(9) -0.028(7) -0.014(7) -0.030(6) S42B 0.075(3) 0.064(2) 0.060(3) -0.013(2) -0.022(2) -0.031(2) C43B 0.096(10) 0.087(8) 0.087(10) -0.011(8) -0.056(9) -0.041(7) C44B 0.092(11) 0.076(7) 0.092(17) 0.000(7) -0.059(11) -0.037(7) C41D 0.087(15) 0.048(10) 0.08(2) -0.016(13) -0.026(16) -0.016(9) C42D 0.082(15) 0.060(9) 0.075(18) -0.014(13) -0.016(15) -0.031(11) S42D 0.112(10) 0.066(7) 0.079(9) -0.027(7) -0.056(8) -0.016(6) C43D 0.103(12) 0.067(10) 0.064(18) -0.017(16) -0.044(13) -0.032(11) C44D 0.103(15) 0.067(12) 0.07(2) -0.013(15) -0.062(15) -0.027(9) C45B 0.112(9) 0.062(8) 0.068(8) 0.004(7) -0.059(8) -0.033(7) C46B 0.103(8) 0.069(7) 0.058(9) 0.010(7) -0.037(8) -0.043(7) S44B 0.082(3) 0.060(3) 0.048(2) -0.0082(19) -0.015(2) -0.035(2) C47B 0.061(7) 0.094(10) 0.067(11) -0.020(7) -0.005(6) -0.029(7) C48B 0.058(7) 0.083(11) 0.078(12) -0.035(10) -0.003(7) -0.010(6) C45D 0.130(13) 0.067(19) 0.095(18) 0.019(16) -0.037(12) -0.026(14) C46D 0.136(15) 0.082(18) 0.063(12) -0.004(12) -0.030(8) -0.024(15) S44D 0.107(6) 0.074(7) 0.057(5) -0.003(5) -0.017(5) -0.034(5) C47D 0.064(12) 0.091(15) 0.089(16) -0.017(11) 0.001(10) -0.031(10) C48D 0.059(11) 0.080(14) 0.072(16) -0.044(12) -0.010(10) -0.018(8) S51B 0.087(2) 0.074(2) 0.090(2) 0.0083(17) -0.0004(19) -0.0333(18) S53B 0.077(2) 0.0459(15) 0.096(2) -0.0061(15) -0.0194(17) -0.0130(14) C51B 0.078(12) 0.090(15) 0.151(18) 0.021(14) -0.006(9) -0.048(11) C52B 0.098(14) 0.085(13) 0.132(14) 0.019(10) -0.032(11) -0.059(10) S52B 0.099(5) 0.064(5) 0.123(8) 0.017(4) -0.036(5) -0.044(5) C53B 0.125(13) 0.060(10) 0.126(16) 0.003(11) -0.038(11) -0.051(8) C54B 0.121(12) 0.037(12) 0.119(17) 0.001(10) -0.034(9) -0.033(10) C51D 0.075(11) 0.063(14) 0.135(17) 0.023(13) -0.003(9) -0.031(10) C52D 0.088(8) 0.079(14) 0.141(15) 0.024(11) -0.041(10) -0.045(9) S52D 0.089(5) 0.062(5) 0.110(7) 0.005(4) -0.016(4) -0.046(4) C53D 0.118(9) 0.062(12) 0.120(11) 0.012(9) -0.055(10) -0.039(10) C54D 0.115(10) 0.058(14) 0.088(15) -0.005(12) -0.021(10) -0.035(10) C55B 0.086(12) 0.082(18) 0.115(11) 0.003(11) -0.034(8) 0.006(11) C56B 0.099(8) 0.072(13) 0.113(10) 0.012(10) -0.041(8) -0.011(10) S54B 0.110(6) 0.060(5) 0.092(4) 0.029(4) -0.021(4) -0.025(4) C57B 0.143(11) 0.110(16) 0.087(9) 0.011(10) -0.027(9) -0.016(14) C58B 0.143(12) 0.088(17) 0.080(8) 0.015(11) -0.008(8) -0.038(12) C55D 0.077(14) 0.073(18) 0.115(11) 0.010(10) -0.029(9) -0.006(10) C56D 0.083(14) 0.060(11) 0.111(11) 0.007(9) -0.041(10) -0.016(9) S54D 0.096(6) 0.060(5) 0.091(5) 0.017(4) -0.032(4) -0.034(4) C57D 0.127(14) 0.097(16) 0.079(10) 0.017(11) -0.011(10) -0.027(11) C58D 0.132(14) 0.100(18) 0.080(8) 0.002(14) -0.013(8) -0.030(13) S61B 0.0705(19) 0.0678(17) 0.0797(19) 0.0032(14) -0.0415(15) -0.0352(15) S63B 0.0519(16) 0.0433(14) 0.0799(19) -0.0002(13) -0.0134(14) -0.0048(12) C61B 0.087(16) 0.103(10) 0.083(11) 0.017(11) -0.051(10) -0.049(13) C62B 0.083(16) 0.118(11) 0.091(14) 0.011(11) -0.057(11) -0.031(10) S62B 0.048(4) 0.089(4) 0.097(5) 0.026(4) -0.037(4) -0.024(3) C63B 0.061(11) 0.068(10) 0.109(13) 0.033(8) -0.037(8) -0.011(7) C64B 0.042(13) 0.056(9) 0.102(11) 0.026(8) -0.016(9) -0.004(9) C61D 0.072(15) 0.081(10) 0.093(12) 0.004(8) -0.053(11) -0.046(12) C62D 0.068(14) 0.077(9) 0.094(11) 0.008(8) -0.045(10) -0.032(11) S62D 0.049(5) 0.067(4) 0.088(5) 0.006(4) -0.029(4) -0.015(3) C63D 0.067(13) 0.054(8) 0.097(12) 0.008(8) -0.032(11) -0.011(9) C64D 0.059(16) 0.045(8) 0.101(12) 0.002(9) -0.026(12) 0.000(11) C65B 0.075(15) 0.081(11) 0.061(10) -0.006(8) -0.002(9) -0.015(10) C66B 0.073(12) 0.067(11) 0.131(16) 0.002(10) 0.010(10) -0.024(8) S64B 0.046(3) 0.084(5) 0.132(7) -0.015(4) -0.006(4) -0.027(3) C67B 0.057(10) 0.084(11) 0.115(14) 0.007(9) -0.033(7) -0.030(8) C68B 0.074(13) 0.044(9) 0.105(11) 0.029(7) -0.036(9) -0.028(8) C65D 0.060(19) 0.077(13) 0.079(11) -0.010(9) -0.001(11) -0.026(14) C66D 0.068(13) 0.079(11) 0.080(11) -0.004(8) -0.015(9) -0.032(11) S64D 0.053(4) 0.059(4) 0.056(4) 0.013(3) -0.026(3) -0.020(4) C67D 0.064(13) 0.083(11) 0.098(10) -0.002(9) -0.017(10) -0.042(10) C68D 0.066(16) 0.083(17) 0.096(11) 0.006(9) -0.049(11) -0.046(15) N501 0.053(4) 0.058(5) 0.056(4) -0.012(4) -0.027(4) -0.015(4) C502 0.053(6) 0.066(7) 0.049(5) -0.012(5) -0.012(5) -0.018(5) C503 0.064(6) 0.069(7) 0.048(5) -0.014(5) -0.012(4) -0.033(5) C504 0.053(5) 0.052(5) 0.050(5) -0.009(4) -0.018(4) -0.021(4) C505 0.059(6) 0.065(6) 0.050(5) 0.016(5) -0.030(5) -0.026(5) C506 0.059(6) 0.065(6) 0.044(5) 0.001(5) -0.026(4) -0.019(5) N507 0.086(6) 0.071(5) 0.041(4) 0.004(4) -0.025(4) -0.043(4) C508 0.076(6) 0.076(7) 0.049(5) 0.005(5) -0.029(5) -0.040(6) C509 0.065(6) 0.081(7) 0.045(5) 0.013(5) -0.019(5) -0.043(6) C510 0.072(6) 0.070(7) 0.045(5) 0.000(4) -0.025(4) -0.035(5) C511 0.062(6) 0.072(7) 0.042(5) -0.008(5) -0.011(4) -0.035(5) C512 0.079(6) 0.072(7) 0.050(5) -0.001(5) -0.011(5) -0.039(6) N513 0.053(4) 0.042(4) 0.057(4) 0.002(3) -0.023(3) -0.017(3) C514 0.133(11) 0.153(12) 0.066(7) 0.042(7) -0.053(7) -0.106(9) C515 0.119(10) 0.174(13) 0.089(7) 0.059(8) -0.068(8) -0.113(9) C516 0.061(6) 0.057(6) 0.049(5) 0.007(4) -0.029(5) -0.024(4) C517 0.099(9) 0.128(10) 0.059(6) 0.021(7) -0.033(6) -0.076(8) C518 0.099(9) 0.121(10) 0.052(6) 0.021(6) -0.031(6) -0.067(8) C519 0.045(5) 0.058(6) 0.048(5) -0.005(4) -0.016(4) -0.021(4) N520 0.052(5) 0.058(5) 0.041(4) -0.008(3) -0.011(3) -0.025(4) C521 0.062(6) 0.072(6) 0.039(4) -0.006(4) -0.018(4) -0.036(5) N522 0.061(5) 0.047(5) 0.051(4) 0.003(3) -0.026(4) -0.025(4) C523 0.046(5) 0.045(5) 0.053(5) 0.000(4) -0.020(4) -0.014(4) N524 0.055(5) 0.049(5) 0.050(4) 0.003(3) -0.025(4) -0.017(4) N601 0.047(4) 0.053(5) 0.071(5) -0.020(4) -0.018(4) -0.003(3) C602 0.055(6) 0.054(6) 0.073(6) -0.004(5) -0.018(5) -0.004(4) C603 0.054(6) 0.061(6) 0.064(6) -0.013(5) -0.011(5) -0.005(4) C604 0.045(5) 0.055(6) 0.062(5) -0.014(4) -0.012(4) -0.007(4) C605 0.054(6) 0.069(7) 0.070(6) -0.009(5) -0.019(5) 0.006(5) C606 0.065(7) 0.077(8) 0.061(6) -0.023(5) -0.016(5) 0.004(5) N607 0.044(4) 0.038(4) 0.062(4) -0.010(3) -0.020(3) -0.012(3) C608 0.062(7) 0.060(6) 0.073(6) 0.004(5) -0.018(5) 0.007(5) C609 0.066(7) 0.060(6) 0.067(6) 0.006(5) -0.013(5) 0.004(5) C610 0.042(5) 0.047(5) 0.068(5) -0.002(4) -0.019(4) -0.014(4) C611 0.067(8) 0.059(7) 0.098(7) 0.010(6) 0.021(6) 0.016(6) C612 0.080(8) 0.062(7) 0.083(7) 0.017(6) -0.010(6) 0.011(6) N613 0.062(5) 0.055(5) 0.078(5) -0.001(4) -0.010(4) -0.012(4) C614 0.092(9) 0.085(9) 0.080(8) 0.008(6) 0.007(6) 0.009(6) C615 0.075(8) 0.081(9) 0.092(8) 0.015(6) 0.007(6) 0.013(6) C616 0.050(6) 0.060(6) 0.069(6) -0.004(5) -0.014(5) -0.004(4) C617 0.064(7) 0.084(8) 0.080(7) 0.005(6) -0.005(6) 0.007(6) C618 0.078(8) 0.090(9) 0.073(6) -0.006(6) -0.011(6) 0.015(7) C619 0.042(5) 0.054(6) 0.066(6) -0.008(4) -0.012(4) -0.009(4) N620 0.047(5) 0.050(5) 0.065(5) -0.008(4) -0.016(4) -0.005(3) C621 0.044(5) 0.048(5) 0.070(5) -0.013(4) -0.016(4) -0.014(4) N622 0.040(4) 0.053(5) 0.069(5) -0.005(4) -0.015(4) -0.009(4) C623 0.046(5) 0.052(5) 0.065(5) -0.013(4) -0.010(4) -0.007(4) N624 0.047(5) 0.055(5) 0.069(5) -0.005(4) -0.015(4) -0.010(3) N701 0.046(4) 0.034(3) 0.053(4) 0.000(3) -0.018(3) -0.012(3) C702 0.091(8) 0.029(4) 0.077(7) -0.005(5) -0.053(6) -0.008(5) C703 0.102(8) 0.036(4) 0.094(8) -0.002(5) -0.064(7) -0.019(5) C704 0.049(5) 0.032(4) 0.055(6) 0.003(4) -0.024(4) -0.014(4) C705 0.070(7) 0.032(4) 0.093(8) -0.008(5) -0.046(6) -0.010(4) C706 0.061(6) 0.037(4) 0.096(8) -0.001(5) -0.042(6) -0.017(4) N707 0.063(5) 0.036(3) 0.056(4) -0.004(3) -0.029(4) -0.018(3) C708 0.079(7) 0.044(4) 0.056(6) 0.000(4) -0.043(5) -0.006(5) C709 0.072(7) 0.029(4) 0.063(6) 0.009(4) -0.035(5) -0.016(4) C710 0.051(5) 0.037(4) 0.043(5) 0.004(4) -0.020(4) -0.015(4) C711 0.076(7) 0.034(4) 0.113(9) -0.006(5) -0.067(7) -0.010(5) C712 0.073(7) 0.038(5) 0.094(8) 0.001(5) -0.055(6) -0.019(5) N713 0.057(5) 0.032(3) 0.055(5) 0.003(3) -0.024(4) -0.017(3) C714 0.083(8) 0.054(5) 0.106(9) -0.032(6) -0.064(7) 0.007(5) C715 0.073(7) 0.049(5) 0.107(9) -0.019(5) -0.061(7) 0.003(5) C716 0.047(5) 0.034(4) 0.049(5) 0.003(3) -0.019(4) -0.016(4) C717 0.103(9) 0.041(5) 0.085(8) -0.007(5) -0.059(7) -0.011(5) C718 0.089(8) 0.042(5) 0.077(7) 0.003(5) -0.059(6) -0.005(5) C719 0.050(5) 0.035(4) 0.048(5) -0.001(4) -0.015(4) -0.020(4) N720 0.058(5) 0.030(3) 0.045(4) 0.004(3) -0.025(4) -0.017(3) C721 0.049(5) 0.032(4) 0.040(5) 0.008(3) -0.014(4) -0.018(4) N722 0.054(5) 0.034(3) 0.051(5) 0.008(3) -0.024(4) -0.019(3) C723 0.046(5) 0.035(4) 0.045(5) 0.005(4) -0.015(4) -0.017(3) N724 0.043(4) 0.032(3) 0.056(5) -0.002(3) -0.018(4) -0.015(3) N801 0.057(4) 0.049(4) 0.053(4) 0.002(3) -0.025(3) -0.024(3) C802 0.102(8) 0.065(6) 0.073(8) -0.021(6) 0.014(6) -0.053(6) C803 0.103(8) 0.073(7) 0.083(8) -0.045(6) 0.023(6) -0.049(6) C804 0.066(6) 0.056(5) 0.048(5) 0.001(4) -0.019(4) -0.027(4) C805 0.064(6) 0.046(5) 0.079(7) -0.006(5) -0.022(5) -0.023(4) C806 0.061(6) 0.048(5) 0.089(8) -0.006(5) -0.023(5) -0.016(5) N807 0.088(6) 0.065(5) 0.047(5) 0.000(4) -0.013(4) -0.031(4) C808 0.090(8) 0.082(8) 0.069(8) -0.017(6) 0.007(6) -0.043(6) C809 0.101(8) 0.089(9) 0.076(8) -0.024(6) 0.013(6) -0.052(7) C810 0.091(7) 0.059(6) 0.042(6) -0.002(4) -0.008(5) -0.031(5) C811 0.076(7) 0.077(7) 0.047(6) -0.004(5) -0.017(5) -0.029(5) C812 0.084(6) 0.059(6) 0.052(6) 0.002(4) -0.027(5) -0.025(5) N813 0.068(5) 0.050(4) 0.092(7) -0.004(4) -0.010(5) -0.025(4) C814 0.076(6) 0.058(6) 0.074(7) -0.011(5) 0.001(6) -0.030(5) C815 0.066(6) 0.054(6) 0.073(7) -0.005(5) 0.001(6) -0.029(5) C816 0.071(6) 0.051(5) 0.073(7) -0.007(5) -0.010(6) -0.024(5) C817 0.074(7) 0.074(8) 0.206(15) -0.063(10) -0.004(9) -0.023(6) C818 0.079(8) 0.088(9) 0.170(13) -0.064(9) 0.015(9) -0.038(6) C819 0.068(6) 0.052(5) 0.047(5) 0.003(4) -0.015(4) -0.026(4) N820 0.078(5) 0.063(5) 0.042(5) -0.002(4) -0.014(4) -0.037(4) C821 0.080(7) 0.059(6) 0.049(6) -0.003(4) -0.016(4) -0.025(5) N822 0.081(6) 0.065(5) 0.045(5) -0.002(4) -0.012(4) -0.033(5) C823 0.071(6) 0.051(5) 0.056(6) 0.002(4) -0.015(5) -0.022(5) N824 0.052(5) 0.048(4) 0.058(5) -0.003(4) -0.011(4) -0.015(4) N1N 0.150(14) 0.130(14) 0.159(12) -0.023(10) -0.050(10) -0.074(10) O1N 0.162(12) 0.150(13) 0.250(16) -0.014(11) -0.077(10) -0.071(9) O2N 0.201(13) 0.199(14) 0.166(10) -0.031(10) -0.030(9) -0.140(11) O3N 0.206(14) 0.154(12) 0.199(12) -0.010(9) -0.112(11) -0.089(10) N2N 0.124(13) 0.121(10) 0.238(15) -0.017(9) -0.083(14) -0.049(11) O4N 0.076(7) 0.130(8) 0.284(16) -0.085(9) -0.065(9) -0.009(7) O5N 0.145(12) 0.206(14) 0.248(14) 0.056(12) -0.059(12) -0.093(11) O6N 0.138(11) 0.126(10) 0.251(14) -0.055(9) -0.090(11) -0.047(8) N3N 0.065(7) 0.085(8) 0.098(8) 0.009(6) -0.021(6) -0.007(5) O7N 0.217(14) 0.157(11) 0.131(9) 0.058(8) -0.119(10) -0.094(10) O8N 0.143(10) 0.099(8) 0.175(11) 0.058(8) -0.052(9) -0.043(7) O9N 0.084(6) 0.127(8) 0.088(6) 0.006(5) -0.040(5) -0.039(6) N4N 0.113(9) 0.104(9) 0.089(9) -0.024(7) -0.037(8) 0.031(7) O10N 0.120(9) 0.141(9) 0.105(8) -0.041(7) -0.045(7) 0.003(7) O11N 0.139(9) 0.121(9) 0.133(10) -0.003(7) -0.053(8) -0.019(8) O12N 0.114(8) 0.252(16) 0.159(12) -0.065(12) -0.031(9) 0.072(10) N5N 0.125(12) 0.131(13) 0.192(15) -0.037(12) -0.055(11) -0.028(8) O13N 0.181(13) 0.213(14) 0.138(10) -0.041(9) -0.002(9) -0.113(10) O14N 0.135(11) 0.073(8) 0.42(2) -0.044(10) -0.110(12) -0.016(6) O15N 0.151(10) 0.081(7) 0.157(10) -0.008(7) -0.053(8) -0.056(7) N6N 0.165(17) 0.22(2) 0.143(12) -0.029(15) -0.024(12) -0.076(13) O16N 0.176(14) 0.210(15) 0.121(9) -0.018(10) -0.048(9) 0.006(11) O17N 0.110(11) 0.243(18) 0.235(15) 0.070(14) -0.077(10) -0.050(10) O18N 0.170(14) 0.221(17) 0.244(17) -0.113(14) -0.050(12) -0.035(12) N7N 0.34(3) 0.100(12) 0.132(15) 0.023(9) -0.103(17) -0.043(12) O19N 0.35(2) 0.27(2) 0.101(11) 0.020(12) -0.087(15) 0.022(15) O20N 0.38(2) 0.144(12) 0.100(10) -0.014(9) -0.015(13) -0.031(13) O21N 0.54(3) 0.34(2) 0.121(13) -0.035(15) -0.114(19) -0.22(2) N8N 0.21(2) 0.117(12) 0.236(19) -0.003(13) -0.111(19) 0.014(10) O22N 0.168(11) 0.098(8) 0.126(10) -0.020(7) -0.018(9) -0.032(8) O23N 0.279(18) 0.098(9) 0.30(2) 0.042(11) 0.036(17) 0.029(10) O24N 0.083(10) 0.194(16) 0.50(3) -0.042(18) -0.001(13) -0.044(10) N9N 0.086(12) 0.162(17) 0.038(12) -0.036(13) -0.020(11) 0.016(10) O25N 0.094(13) 0.192(17) 0.036(9) 0.054(12) -0.027(9) -0.008(12) O26N 0.131(12) 0.190(17) 0.052(10) -0.066(11) -0.059(10) 0.075(13) O27N 0.148(14) 0.20(2) 0.050(11) -0.027(11) -0.052(11) -0.056(15) N10N 0.188(17) 0.35(3) 0.217(16) 0.11(2) -0.053(14) -0.10(2) O28N 0.241(18) 0.170(14) 0.184(13) 0.032(13) -0.039(13) -0.069(13) O29N 0.239(16) 0.187(18) 0.56(3) 0.089(19) -0.223(19) -0.136(15) O30N 0.42(2) 0.23(2) 0.198(14) 0.029(17) 0.034(19) -0.15(2) N11N 0.159(15) 0.31(3) 0.31(2) -0.17(2) -0.133(16) -0.002(19) O31N 0.29(2) 0.44(4) 0.40(3) -0.13(3) -0.24(2) 0.00(2) O32N 0.183(14) 0.30(3) 0.33(2) -0.02(2) -0.087(15) 0.011(19) O33N 0.29(2) 0.28(2) 0.29(2) -0.15(2) -0.086(16) -0.027(19) N13N 0.232(19) 0.23(3) 0.31(3) 0.18(2) -0.17(2) -0.130(18) O37N 0.250(17) 0.169(14) 0.098(10) 0.021(9) -0.024(10) -0.049(13) O38N 0.24(3) 0.084(13) 1.44(13) 0.09(3) -0.35(5) -0.032(15) O39N 0.246(19) 0.28(2) 0.210(18) 0.130(16) -0.063(16) 0.007(18) N15N 0.46(4) 0.094(18) 0.10(2) 0.012(16) -0.17(3) -0.06(2) O43N 0.48(4) 0.079(13) 0.20(2) 0.043(14) -0.26(3) -0.052(19) O44N 0.47(4) 0.118(18) 0.11(2) 0.017(13) -0.16(2) -0.06(2) O45N 0.52(4) 0.127(19) 0.027(10) 0.028(11) -0.062(19) -0.12(2) N16N 0.077(17) 0.134(19) 0.23(3) -0.020(17) 0.06(2) -0.076(18) O46N 0.19(3) 0.27(3) 0.16(2) 0.05(2) 0.09(2) -0.11(2) O47N 0.069(15) 0.22(2) 0.47(5) -0.18(3) 0.07(2) -0.059(19) O48N 0.15(3) 0.18(2) 0.25(3) 0.03(2) 0.02(2) -0.08(2) _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 Ru1A N101 2.122(8) . ? Ru1A N201 2.138(8) . ? Ru1A S14A 2.280(3) . ? Ru1A S12A 2.284(10) . ? Ru1A S12C 2.299(8) . ? Ru1A S11A 2.361(3) . ? Ru1A S13A 2.367(3) . ? Ru2A N407 2.117(10) . ? Ru2A N107 2.155(10) . ? Ru2A S24A 2.279(4) . ? Ru2A S22A 2.284(4) . ? Ru2A S21A 2.343(4) . ? Ru2A S23A 2.368(4) . ? Ru3A N113 2.099(9) . ? Ru3A N313 2.148(9) . ? Ru3A S34A 2.281(4) . ? Ru3A S32A 2.283(3) . ? Ru3A S33A 2.348(3) . ? Ru3A S31A 2.358(3) . ? Ru4A N307 2.097(9) . ? Ru4A N207 2.142(8) . ? Ru4A S44A 2.241(7) . ? Ru4A S42C 2.264(7) . ? Ru4A S42A 2.338(6) . ? Ru4A S41A 2.366(3) . ? Ru4A S43A 2.366(3) . ? Ru4A S44C 2.375(7) . ? Ru5A N413 2.140(8) . ? Ru5A N213 2.142(8) . ? Ru5A S52A 2.264(3) . ? Ru5A S54A 2.287(3) . ? Ru5A S51A 2.365(3) . ? Ru5A S53A 2.381(3) . ? Ru6A N401 2.115(11) . ? Ru6A N301 2.126(10) . ? Ru6A S64C 2.234(8) . ? Ru6A S62A 2.245(7) . ? Ru6A S64A 2.362(8) . ? Ru6A S61A 2.365(4) . ? Ru6A S63A 2.374(4) . ? Ru6A S62C 2.373(8) . ? S11A C18A 1.816(11) . ? S11A C11A 1.858(15) . ? S11A C11C 1.860(13) . ? S13A C15A 1.821(13) . ? S13A C14A 1.857(15) . ? S13A C14C 1.857(14) . ? S14A C17A 1.792(11) . ? S14A C16A 1.798(12) . ? C11A C12A 1.48(2) . ? C12A S12A 1.641(17) . ? S12A C13A 1.611(17) . ? C13A C14A 1.47(2) . ? C11C C12C 1.48(2) . ? C12C S12C 1.616(16) . ? S12C C13C 1.625(15) . ? C13C C14C 1.47(2) . ? C15A C16A 1.554(17) . ? C17A C18A 1.527(16) . ? S21A C28A 1.809(13) . ? S21A C21A 1.850(14) . ? S22A C23A 1.71(2) . ? S22A C22A 1.81(2) . ? S23A C25A 1.831(14) . ? S23A C24A 1.876(17) . ? S24A C27A 1.759(19) . ? S24A C26A 1.826(17) . ? C21A C22A 1.46(2) . ? C23A C24A 1.46(3) . ? C25A C26A 1.58(3) . ? C27A C28A 1.55(2) . ? S31A C31A 1.806(13) . ? S31A C38A 1.824(15) . ? S32A C32A 1.805(14) . ? S32A C33A 1.804(12) . ? S33A C34A 1.826(12) . ? S33A C35A 1.866(14) . ? S34A C36A 1.746(15) . ? S34A C37A 1.769(16) . ? C31A C32A 1.578(19) . ? C33A C34A 1.448(18) . ? C35A C36A 1.55(2) . ? C37A C38A 1.510(18) . ? S41A C48A 1.792(15) . ? S41A C48C 1.792(15) . ? S41A C41A 1.841(14) . ? S41A C41C 1.843(15) . ? S43A C45A 1.804(15) . ? S43A C45C 1.806(15) . ? S43A C44C 1.853(15) . ? S43A C44A 1.852(14) . ? C41A C42A 1.53(2) . ? C42A S42A 1.809(16) . ? S42A C43A 1.810(14) . ? C43A C44A 1.52(3) . ? C41C C42C 1.53(3) . ? C42C S42C 1.802(17) . ? S42C C43C 1.796(16) . ? C43C C44C 1.52(3) . ? C45A C46A 1.62(3) . ? C46A S44A 1.758(15) . ? S44A C47A 1.754(16) . ? C47A C48A 1.61(3) . ? C45C C46C 1.61(3) . ? C46C S44C 1.756(16) . ? S44C C47C 1.762(17) . ? C47C C48C 1.61(3) . ? S51A C51A 1.803(13) . ? S51A C58A 1.811(12) . ? S52A C52A 1.754(13) . ? S52A C53A 1.785(13) . ? S53A C54A 1.744(12) . ? S53A C55A 1.866(12) . ? S54A C56A 1.759(14) . ? S54A C57A 1.815(12) . ? C51A C52A 1.570(18) . ? C53A C54A 1.512(18) . ? C55A C56A 1.483(16) . ? C57A C58A 1.555(18) . ? S61A C61C 1.773(17) . ? S61A C61A 1.782(18) . ? S61A C68A 1.873(16) . ? S61A C68C 1.879(18) . ? S63A C64C 1.800(17) . ? S63A C64A 1.802(18) . ? S63A C65A 1.875(17) . ? S63A C65C 1.877(18) . ? C61A C62A 1.60(3) . ? C62A S62A 1.530(19) . ? S62A C63A 1.488(19) . ? C63A C64A 1.61(3) . ? C61C C62C 1.60(3) . ? C62C S62C 1.491(18) . ? S62C C63C 1.499(18) . ? C63C C64C 1.61(3) . ? C65A C66A 1.48(2) . ? C66A S64A 1.847(17) . ? S64A C67A 1.833(17) . ? C67A C68A 1.48(2) . ? C65C C66C 1.49(2) . ? C66C S64C 1.836(19) . ? S64C C67C 1.834(19) . ? C67C C68C 1.48(2) . ? N101 C102 1.315(14) . ? N101 C106 1.373(14) . ? C102 C103 1.410(16) . ? C103 C104 1.332(15) . ? C104 C105 1.350(15) . ? C104 C119 1.483(14) . ? C105 C106 1.384(16) . ? N107 C108 1.291(15) . ? N107 C112 1.353(14) . ? C108 C109 1.397(17) . ? C109 C110 1.316(15) . ? C110 C111 1.403(15) . ? C110 C121 1.461(15) . ? C111 C112 1.358(15) . ? N113 C114 1.335(12) . ? N113 C118 1.384(14) . ? C114 C115 1.384(15) . ? C115 C116 1.381(15) . ? C116 C117 1.367(13) . ? C116 C123 1.464(15) . ? C117 C118 1.332(15) . ? C119 N120 1.323(13) . ? C119 N124 1.320(13) . ? N120 C121 1.379(13) . ? C121 N122 1.311(13) . ? N122 C123 1.347(13) . ? C123 N124 1.341(12) . ? N201 C206 1.309(12) . ? N201 C202 1.333(12) . ? C202 C203 1.358(14) . ? C203 C204 1.378(14) . ? C204 C205 1.377(13) . ? C204 C219 1.483(13) . ? C205 C206 1.353(14) . ? N207 C208 1.309(12) . ? N207 C212 1.330(12) . ? C208 C209 1.361(13) . ? C209 C210 1.368(13) . ? C210 C211 1.382(14) . ? C210 C221 1.474(14) . ? C211 C212 1.333(14) . ? N213 C214 1.326(11) . ? N213 C218 1.347(12) . ? C214 C215 1.352(13) . ? C215 C216 1.396(14) . ? C216 C217 1.356(13) . ? C216 C223 1.510(13) . ? C217 C218 1.356(14) . ? C219 N220 1.306(12) . ? C219 N224 1.332(12) . ? N220 C221 1.365(11) . ? C221 N222 1.342(12) . ? N222 C223 1.322(12) . ? C223 N224 1.337(12) . ? N301 C302 1.311(15) . ? N301 C306 1.330(16) . ? C302 C303 1.372(17) . ? C303 C304 1.363(15) . ? C304 C305 1.374(19) . ? C304 C319 1.432(17) . ? C305 C306 1.38(2) . ? N307 C312 1.307(13) . ? N307 C308 1.359(14) . ? C308 C309 1.285(18) . ? C309 C310 1.371(17) . ? C310 C311 1.403(14) . ? C310 C321 1.468(16) . ? C311 C312 1.350(15) . ? N313 C314 1.324(14) . ? N313 C318 1.371(14) . ? C314 C315 1.341(15) . ? C315 C316 1.342(16) . ? C316 C317 1.400(16) . ? C316 C323 1.491(16) . ? C317 C318 1.352(15) . ? C319 N324 1.307(14) . ? C319 N320 1.381(14) . ? N320 C321 1.325(14) . ? C321 N322 1.333(13) . ? N322 C323 1.357(15) . ? C323 N324 1.348(15) . ? N401 C402 1.312(17) . ? N401 C406 1.372(15) . ? C402 C403 1.38(2) . ? C403 C404 1.352(18) . ? C404 C405 1.375(17) . ? C404 C419 1.475(18) . ? C405 C406 1.312(18) . ? N407 C408 1.314(16) . ? N407 C412 1.335(18) . ? C408 C409 1.373(17) . ? C409 C410 1.340(19) . ? C410 C411 1.335(18) . ? C410 C421 1.485(18) . ? C411 C412 1.491(19) . ? N413 C414 1.298(13) . ? N413 C418 1.337(13) . ? C414 C415 1.375(15) . ? C415 C416 1.401(15) . ? C416 C417 1.361(15) . ? C416 C423 1.510(16) . ? C417 C418 1.392(16) . ? C419 N420 1.325(15) . ? C419 N424 1.341(14) . ? N420 C421 1.315(16) . ? C421 N422 1.328(15) . ? N422 C423 1.330(14) . ? C423 N424 1.327(15) . ? Ru1B N501 2.124(8) . ? Ru1B N601 2.138(8) . ? Ru1B S14B 2.275(3) . ? Ru1B S12B 2.289(3) . ? Ru1B S11B 2.360(3) . ? Ru1B S13B 2.364(4) . ? Ru2B N507 2.111(8) . ? Ru2B N807 2.141(9) . ? Ru2B S22B 2.277(3) . ? Ru2B S24B 2.279(4) . ? Ru2B S21B 2.352(4) . ? Ru2B S23B 2.377(4) . ? Ru3B N713 2.109(7) . ? Ru3B N513 2.128(8) . ? Ru3B S32B 2.282(5) . ? Ru3B S32D 2.282(7) . ? Ru3B S34B 2.288(4) . ? Ru3B S34D 2.296(12) . ? Ru3B S33B 2.362(3) . ? Ru3B S31B 2.368(3) . ? Ru4B N607 2.116(8) . ? Ru4B N707 2.153(7) . ? Ru4B S42D 2.257(10) . ? Ru4B S44B 2.267(4) . ? Ru4B S42B 2.326(4) . ? Ru4B S43B 2.352(3) . ? Ru4B S41B 2.369(3) . ? Ru4B S44D 2.431(9) . ? Ru5B N813 2.110(9) . ? Ru5B N613 2.109(10) . ? Ru5B S54B 2.263(7) . ? Ru5B S52D 2.281(7) . ? Ru5B S52B 2.310(8) . ? Ru5B S54D 2.333(8) . ? Ru5B S53B 2.357(3) . ? Ru5B S51B 2.363(4) . ? Ru6B N801 2.116(8) . ? Ru6B N701 2.119(7) . ? Ru6B S64B 2.239(6) . ? Ru6B S62D 2.294(6) . ? Ru6B S62B 2.334(6) . ? Ru6B S64D 2.360(7) . ? Ru6B S61B 2.360(3) . ? Ru6B S63B 2.363(3) . ? S11B C18B 1.847(10) . ? S11B C11B 1.845(11) . ? S12B C12B 1.734(15) . ? S12B C13B 1.791(15) . ? S13B C15B 1.808(13) . ? S13B C14B 1.842(14) . ? S14B C16B 1.813(15) . ? S14B C17B 1.806(13) . ? C11B C12B 1.503(19) . ? C13B C14B 1.47(2) . ? C15B C16B 1.506(19) . ? C17B C18B 1.426(18) . ? S21B C28B 1.831(14) . ? S21B C21B 1.850(14) . ? S22B C23B 1.751(16) . ? S22B C22B 1.860(16) . ? S23B C25B 1.826(16) . ? S23B C24B 1.859(14) . ? S24B C27B 1.780(19) . ? S24B C26B 1.79(2) . ? C21B C22B 1.49(2) . ? C23B C24B 1.49(2) . ? C25B C26B 1.42(3) . ? C27B C28B 1.54(2) . ? S31B C31B 1.840(14) . ? S31B C31D 1.844(15) . ? S31B C38D 1.84(2) . ? S31B C38B 1.846(11) . ? S33B C34D 1.847(15) . ? S33B C34B 1.853(13) . ? S33B C35B 1.841(11) . ? S33B C35D 1.84(2) . ? C31B C32B 1.52(3) . ? C32B S32B 1.777(16) . ? S32B C33B 1.778(16) . ? C33B C34B 1.52(3) . ? C31D C32D 1.52(3) . ? C32D S32D 1.805(17) . ? S32D C33D 1.794(17) . ? S32D S34D 2.53(2) . ? C33D C34D 1.52(3) . ? S34B C36B 1.800(12) . ? S34B C37B 1.815(12) . ? C35B C36B 1.52(3) . ? C37B C38B 1.52(3) . ? S34D C37D 1.802(19) . ? S34D C36D 2.18(4) . ? C35D C36D 1.52(3) . ? C37D C38D 1.52(3) . ? S41B C41B 1.848(12) . ? S41B C41D 1.849(17) . ? S41B C48B 1.856(14) . ? S41B C48D 1.860(17) . ? S43B C44D 1.848(17) . ? S43B C44B 1.855(12) . ? S43B C45D 1.876(17) . ? S43B C45B 1.883(13) . ? C41B C42B 1.43(2) . ? C42B S42B 1.817(12) . ? S42B C43B 1.804(13) . ? C43B C44B 1.431(17) . ? C41D C42D 1.42(2) . ? C42D S42D 1.803(19) . ? S42D C43D 1.784(19) . ? C43D C44D 1.43(2) . ? C45B C46B 1.437(17) . ? C46B S44B 1.797(14) . ? S44B C47B 1.809(14) . ? C47B C48B 1.421(18) . ? C45D C46D 1.43(2) . ? C46D S44D 1.81(3) . ? S44D C47D 1.807(18) . ? C47D C48D 1.42(2) . ? S51B C58B 1.839(16) . ? S51B C51D 1.844(16) . ? S51B C58D 1.840(17) . ? S51B C51B 1.849(16) . ? S53B C55D 1.850(16) . ? S53B C54D 1.852(16) . ? S53B C55B 1.850(15) . ? S53B C54B 1.857(16) . ? C51B C52B 1.62(3) . ? C52B S52B 1.718(18) . ? S52B C53B 1.722(18) . ? C53B C54B 1.62(3) . ? C51D C52D 1.62(3) . ? C52D S52D 1.717(17) . ? S52D C53D 1.704(18) . ? C53D C54D 1.62(3) . ? C55B C56B 1.50(3) . ? C56B S54B 1.760(18) . ? S54B C57B 1.768(18) . ? C57B C58B 1.50(3) . ? C55D C56D 1.49(3) . ? C56D S54D 1.92(2) . ? S54D C57D 1.778(19) . ? C57D C58D 1.50(3) . ? S61B C68D 1.842(16) . ? S61B C68B 1.844(14) . ? S61B C61D 1.870(15) . ? S61B C61B 1.872(14) . ? S63B C65B 1.846(14) . ? S63B C65D 1.845(16) . ? S63B C64B 1.848(14) . ? S63B C64D 1.849(15) . ? C61B C62B 1.45(2) . ? C62B S62B 1.793(16) . ? S62B C63B 1.769(16) . ? C63B C64B 1.44(2) . ? C61D C62D 1.45(2) . ? C62D S62D 1.794(17) . ? S62D C63D 1.759(16) . ? C63D C64D 1.43(2) . ? C65B C66B 1.461(19) . ? C66B S64B 1.658(16) . ? S64B C67B 1.590(15) . ? C67B C68B 1.457(19) . ? C65D C66D 1.46(2) . ? C66D S64D 1.32(2) . ? S64D C67D 1.629(17) . ? C67D C68D 1.46(2) . ? N501 C506 1.350(13) . ? N501 C502 1.361(12) . ? C502 C503 1.353(14) . ? C503 C504 1.377(14) . ? C504 C505 1.373(13) . ? C504 C519 1.475(13) . ? C505 C506 1.329(13) . ? N507 C512 1.342(14) . ? N507 C508 1.391(13) . ? C508 C509 1.346(14) . ? C509 C510 1.437(15) . ? C510 C511 1.385(14) . ? C510 C521 1.454(14) . ? C511 C512 1.360(15) . ? N513 C518 1.287(13) . ? N513 C514 1.294(14) . ? C514 C515 1.370(17) . ? C515 C516 1.319(15) . ? C516 C517 1.342(15) . ? C516 C523 1.456(13) . ? C517 C518 1.385(16) . ? C519 N524 1.354(12) . ? C519 N520 1.347(12) . ? N520 C521 1.321(12) . ? C521 N522 1.356(12) . ? N522 C523 1.358(12) . ? C523 N524 1.337(12) . ? N601 C602 1.299(13) . ? N601 C606 1.358(14) . ? C602 C603 1.391(14) . ? C603 C604 1.382(15) . ? C604 C605 1.393(15) . ? C604 C619 1.506(14) . ? C605 C606 1.368(15) . ? N607 C612 1.324(13) . ? N607 C608 1.331(13) . ? C608 C609 1.399(16) . ? C609 C610 1.374(14) . ? C610 C611 1.348(15) . ? C610 C621 1.465(14) . ? C611 C612 1.377(17) . ? N613 C614 1.291(15) . ? N613 C618 1.338(15) . ? C614 C615 1.403(18) . ? C615 C616 1.346(16) . ? C616 C617 1.380(15) . ? C616 C623 1.447(15) . ? C617 C618 1.413(17) . ? C619 N620 1.315(13) . ? C619 N624 1.313(13) . ? N620 C621 1.358(12) . ? C621 N622 1.344(13) . ? N622 C623 1.316(13) . ? C623 N624 1.350(12) . ? N701 C706 1.320(11) . ? N701 C702 1.316(12) . ? C702 C703 1.433(14) . ? C703 C704 1.328(13) . ? C704 C705 1.384(13) . ? C704 C719 1.467(13) . ? C705 C706 1.380(14) . ? N707 C712 1.308(12) . ? N707 C708 1.324(12) . ? C708 C709 1.364(13) . ? C709 C710 1.348(13) . ? C710 C711 1.366(12) . ? C710 C721 1.483(12) . ? C711 C712 1.392(13) . ? N713 C718 1.311(12) . ? N713 C714 1.348(13) . ? C714 C715 1.369(14) . ? C715 C716 1.350(13) . ? C716 C717 1.368(13) . ? C716 C723 1.462(12) . ? C717 C718 1.375(14) . ? C719 N720 1.334(11) . ? C719 N724 1.357(11) . ? N720 C721 1.339(11) . ? C721 N722 1.339(11) . ? N722 C723 1.315(11) . ? C723 N724 1.343(11) . ? N801 C802 1.283(13) . ? N801 C806 1.319(12) . ? C802 C803 1.369(16) . ? C803 C804 1.378(15) . ? C804 C805 1.375(14) . ? C804 C819 1.481(14) . ? C805 C806 1.407(15) . ? N807 C808 1.316(14) . ? N807 C812 1.331(14) . ? C808 C809 1.350(16) . ? C809 C810 1.335(16) . ? C810 C811 1.417(15) . ? C810 C821 1.495(15) . ? C811 C812 1.341(15) . ? N813 C818 1.323(15) . ? N813 C814 1.359(14) . ? C814 C815 1.372(15) . ? C815 C816 1.320(15) . ? C816 C817 1.367(17) . ? C816 C823 1.496(15) . ? C817 C818 1.328(18) . ? C819 N824 1.328(12) . ? C819 N820 1.325(13) . ? N820 C821 1.348(13) . ? C821 N822 1.323(13) . ? N822 C823 1.330(13) . ? C823 N824 1.315(13) . ? N1N O1N 1.271(12) . ? N1N O3N 1.280(13) . ? N1N O2N 1.293(13) . ? N2N O4N 1.231(12) . ? N2N O5N 1.295(13) . ? N2N O6N 1.296(13) . ? N3N O7N 1.243(11) . ? N3N O9N 1.273(10) . ? N3N O8N 1.287(11) . ? N4N O10N 1.255(11) . ? N4N O12N 1.271(11) . ? N4N O11N 1.290(11) . ? N5N O14N 1.279(12) . ? N5N O15N 1.275(12) . ? N5N O13N 1.288(12) . ? N6N O16N 1.210(13) . ? N6N O17N 1.308(13) . ? N6N O18N 1.317(13) . ? N7N O19N 1.273(13) . ? N7N O20N 1.313(13) . ? N7N O21N 1.311(14) . ? N8N O22N 1.268(12) . ? N8N O24N 1.296(13) . ? N8N O23N 1.345(13) . ? N9N O25N 1.268(14) . ? N9N O26N 1.290(14) . ? N9N O27N 1.323(14) . ? N10N O28N 1.270(14) . ? N10N O30N 1.301(14) . ? N10N O29N 1.335(14) . ? N11N O31N 1.257(15) . ? N11N O32N 1.306(14) . ? N11N O33N 1.324(14) . ? N12N O34N 1.265(12) . ? N12N O36N 1.303(12) . ? N12N O35N 1.316(12) . ? N13N O37N 1.262(14) . ? N13N O39N 1.315(14) . ? N13N O38N 1.81(5) 1_545 ? O38N N13N 1.81(5) 1_565 ? N14N O40N 1.27(2) . ? N14N O42N 1.29(2) . ? N14N O41N 1.313(18) . ? N14M O40M 1.263(15) . ? N14M O41M 1.32(3) . ? N14M O42M 1.293(16) . ? N15N O43N 1.248(14) . ? N15N O45N 1.281(15) . ? N15N O44N 1.309(15) . ? N16N O46N 1.243(15) . ? N16N O47N 1.299(14) . ? N16N O48N 1.306(15) . ? O140 O275 1.64(3) . ? O151 O275 1.20(3) . ? O153 O235 0.99(3) . ? O168 O285 1.56(3) . ? O191 O288 1.18(5) . ? O200 O303 1.65(3) . ? O209 O226 1.13(3) . ? O209 O240 1.57(4) . ? O219 O273 1.57(6) . ? O224 O233 1.29(3) . ? O224 O240 1.71(4) . ? O226 O255 1.81(4) . ? O231 O246 1.45(4) . ? O232 O236 1.38(4) . ? O243 O246 1.59(4) . ? O251 O304 1.80(4) . ? O262 O292 1.27(4) 2_665 ? O292 O262 1.27(4) 2_665 ? O293 O298 1.28(4) . ? O300 O300 1.81(6) 2_655 ? 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 N101 Ru1A N201 87.0(3) . . ? N101 Ru1A S14A 172.4(2) . . ? N201 Ru1A S14A 85.5(2) . . ? N101 Ru1A S12A 94.1(5) . . ? N201 Ru1A S12A 175.9(4) . . ? S14A Ru1A S12A 93.5(5) . . ? N101 Ru1A S12C 86.1(5) . . ? N201 Ru1A S12C 172.8(5) . . ? S14A Ru1A S12C 101.5(4) . . ? S12A Ru1A S12C 9.9(7) . . ? N101 Ru1A S11A 95.6(2) . . ? N201 Ru1A S11A 95.6(2) . . ? S14A Ru1A S11A 85.44(10) . . ? S12A Ru1A S11A 80.4(4) . . ? S12C Ru1A S11A 86.9(3) . . ? N101 Ru1A S13A 95.0(2) . . ? N201 Ru1A S13A 97.5(2) . . ? S14A Ru1A S13A 85.69(11) . . ? S12A Ru1A S13A 86.3(4) . . ? S12C Ru1A S13A 81.3(3) . . ? S11A Ru1A S13A 163.51(10) . . ? N407 Ru2A N107 83.8(4) . . ? N407 Ru2A S24A 172.2(3) . . ? N107 Ru2A S24A 88.5(3) . . ? N407 Ru2A S22A 95.3(3) . . ? N107 Ru2A S22A 179.1(3) . . ? S24A Ru2A S22A 92.44(17) . . ? N407 Ru2A S21A 94.0(3) . . ? N107 Ru2A S21A 96.1(3) . . ? S24A Ru2A S21A 87.02(16) . . ? S22A Ru2A S21A 83.67(18) . . ? N407 Ru2A S23A 94.8(3) . . ? N107 Ru2A S23A 97.1(3) . . ? S24A Ru2A S23A 85.96(16) . . ? S22A Ru2A S23A 83.21(19) . . ? S21A Ru2A S23A 164.83(15) . . ? N113 Ru3A N313 84.5(3) . . ? N113 Ru3A S34A 178.6(3) . . ? N313 Ru3A S34A 95.5(3) . . ? N113 Ru3A S32A 87.7(2) . . ? N313 Ru3A S32A 172.1(3) . . ? S34A Ru3A S32A 92.39(14) . . ? N113 Ru3A S33A 97.9(3) . . ? N313 Ru3A S33A 94.7(2) . . ? S34A Ru3A S33A 83.49(13) . . ? S32A Ru3A S33A 85.75(11) . . ? N113 Ru3A S31A 94.9(3) . . ? N313 Ru3A S31A 94.7(3) . . ? S34A Ru3A S31A 83.72(13) . . ? S32A Ru3A S31A 86.64(12) . . ? S33A Ru3A S31A 164.81(12) . . ? N307 Ru4A N207 85.3(3) . . ? N307 Ru4A S44A 175.3(3) . . ? N207 Ru4A S44A 99.3(3) . . ? N307 Ru4A S42C 103.3(4) . . ? N207 Ru4A S42C 171.4(4) . . ? S44A Ru4A S42C 72.2(4) . . ? N307 Ru4A S42A 82.1(3) . . ? N207 Ru4A S42A 167.4(3) . . ? S44A Ru4A S42A 93.3(3) . . ? S42C Ru4A S42A 21.2(2) . . ? N307 Ru4A S41A 95.8(3) . . ? N207 Ru4A S41A 96.2(2) . . ? S44A Ru4A S41A 84.8(2) . . ? S42C Ru4A S41A 82.2(2) . . ? S42A Ru4A S41A 86.39(18) . . ? N307 Ru4A S43A 96.3(2) . . ? N207 Ru4A S43A 95.0(2) . . ? S44A Ru4A S43A 82.3(2) . . ? S42C Ru4A S43A 85.0(2) . . ? S42A Ru4A S43A 85.14(16) . . ? S41A Ru4A S43A 164.17(11) . . ? N307 Ru4A S44C 166.2(4) . . ? N207 Ru4A S44C 81.1(3) . . ? S44A Ru4A S44C 18.46(19) . . ? S42C Ru4A S44C 90.3(4) . . ? S42A Ru4A S44C 111.5(3) . . ? S41A Ru4A S44C 83.5(2) . . ? S43A Ru4A S44C 87.2(2) . . ? N413 Ru5A N213 84.9(3) . . ? N413 Ru5A S52A 175.4(2) . . ? N213 Ru5A S52A 90.7(2) . . ? N413 Ru5A S54A 93.3(2) . . ? N213 Ru5A S54A 178.1(3) . . ? S52A Ru5A S54A 91.19(12) . . ? N413 Ru5A S51A 94.4(2) . . ? N213 Ru5A S51A 96.9(2) . . ? S52A Ru5A S51A 87.04(12) . . ? S54A Ru5A S51A 83.39(11) . . ? N413 Ru5A S53A 94.1(2) . . ? N213 Ru5A S53A 97.3(2) . . ? S52A Ru5A S53A 85.54(12) . . ? S54A Ru5A S53A 82.67(11) . . ? S51A Ru5A S53A 164.05(10) . . ? N401 Ru6A N301 85.3(4) . . ? N401 Ru6A S64C 101.5(5) . . ? N301 Ru6A S64C 172.9(5) . . ? N401 Ru6A S62A 171.2(5) . . ? N301 Ru6A S62A 103.4(5) . . ? S64C Ru6A S62A 70.0(5) . . ? N401 Ru6A S64A 80.4(4) . . ? N301 Ru6A S64A 165.6(4) . . ? S64C Ru6A S64A 21.3(3) . . ? S62A Ru6A S64A 90.9(4) . . ? N401 Ru6A S61A 96.6(3) . . ? N301 Ru6A S61A 95.6(3) . . ? S64C Ru6A S61A 81.6(3) . . ? S62A Ru6A S61A 84.6(3) . . ? S64A Ru6A S61A 86.9(2) . . ? N401 Ru6A S63A 95.0(3) . . ? N301 Ru6A S63A 95.6(3) . . ? S64C Ru6A S63A 86.1(3) . . ? S62A Ru6A S63A 82.3(3) . . ? S64A Ru6A S63A 85.0(2) . . ? S61A Ru6A S63A 164.46(13) . . ? N401 Ru6A S62C 166.5(4) . . ? N301 Ru6A S62C 81.4(4) . . ? S64C Ru6A S62C 91.7(4) . . ? S62A Ru6A S62C 22.3(2) . . ? S64A Ru6A S62C 112.9(3) . . ? S61A Ru6A S62C 82.8(3) . . ? S63A Ru6A S62C 88.2(3) . . ? C18A S11A C11A 98(2) . . ? C18A S11A C11C 102.8(15) . . ? C11A S11A C11C 9.5(17) . . ? C18A S11A Ru1A 103.8(4) . . ? C11A S11A Ru1A 108.5(9) . . ? C11C S11A Ru1A 99.2(7) . . ? C15A S13A C14A 97.1(19) . . ? C15A S13A C14C 106.3(13) . . ? C14A S13A C14C 14.7(19) . . ? C15A S13A Ru1A 104.0(4) . . ? C14A S13A Ru1A 99.9(10) . . ? C14C S13A Ru1A 108.0(8) . . ? C17A S14A C16A 105.9(6) . . ? C17A S14A Ru1A 105.6(4) . . ? C16A S14A Ru1A 104.1(5) . . ? C12A C11A S11A 109.6(17) . . ? C11A C12A S12A 115(2) . . ? C13A S12A C12A 128.1(15) . . ? C13A S12A Ru1A 112.1(11) . . ? C12A S12A Ru1A 115.3(10) . . ? C14A C13A S12A 115(2) . . ? C13A C14A S13A 119.0(17) . . ? C12C C11C S11A 119.4(16) . . ? C11C C12C S12C 113.0(16) . . ? C12C S12C C13C 127.1(13) . . ? C12C S12C Ru1A 107.5(9) . . ? C13C S12C Ru1A 108.4(9) . . ? C14C C13C S12C 119.9(16) . . ? C13C C14C S13A 109.7(14) . . ? C16A C15A S13A 112.2(9) . . ? C15A C16A S14A 106.3(8) . . ? C18A C17A S14A 106.5(7) . . ? C17A C18A S11A 113.4(8) . . ? C28A S21A C21A 103.4(8) . . ? C28A S21A Ru2A 101.4(6) . . ? C21A S21A Ru2A 105.6(6) . . ? C23A S22A C22A 113.8(10) . . ? C23A S22A Ru2A 101.8(7) . . ? C22A S22A Ru2A 102.2(6) . . ? C25A S23A C24A 99.4(9) . . ? C25A S23A Ru2A 105.7(6) . . ? C24A S23A Ru2A 105.4(7) . . ? C27A S24A C26A 106.1(10) . . ? C27A S24A Ru2A 103.2(6) . . ? C26A S24A Ru2A 104.5(6) . . ? C22A C21A S21A 112.4(13) . . ? C21A C22A S22A 110.0(12) . . ? C24A C23A S22A 116.2(14) . . ? C23A C24A S23A 108.5(13) . . ? C26A C25A S23A 111.3(12) . . ? C25A C26A S24A 107.8(11) . . ? C28A C27A S24A 105.1(11) . . ? C27A C28A S21A 112.8(11) . . ? C31A S31A C38A 100.1(7) . . ? C31A S31A Ru3A 103.5(5) . . ? C38A S31A Ru3A 104.5(4) . . ? C32A S32A C33A 107.8(7) . . ? C32A S32A Ru3A 104.5(5) . . ? C33A S32A Ru3A 103.7(4) . . ? C34A S33A C35A 99.9(7) . . ? C34A S33A Ru3A 103.4(4) . . ? C35A S33A Ru3A 105.3(5) . . ? C36A S34A C37A 109.3(8) . . ? C36A S34A Ru3A 102.0(6) . . ? C37A S34A Ru3A 103.3(5) . . ? C32A C31A S31A 113.7(8) . . ? C31A C32A S32A 105.6(9) . . ? C34A C33A S32A 109.0(9) . . ? C33A C34A S33A 114.7(9) . . ? C36A C35A S33A 109.7(10) . . ? C35A C36A S34A 109.1(11) . . ? C38A C37A S34A 108.0(11) . . ? C37A C38A S31A 113.6(11) . . ? C48A S41A C48C 5(3) . . ? C48A S41A C41A 98(3) . . ? C48C S41A C41A 95(3) . . ? C48A S41A C41C 106(3) . . ? C48C S41A C41C 103(4) . . ? C41A S41A C41C 8(4) . . ? C48A S41A Ru4A 105.3(9) . . ? C48C S41A Ru4A 101.8(11) . . ? C41A S41A Ru4A 103.1(9) . . ? C41C S41A Ru4A 103.7(11) . . ? C45A S43A C45C 8(3) . . ? C45A S43A C44C 97(3) . . ? C45C S43A C44C 103(3) . . ? C45A S43A C44A 102(2) . . ? C45C S43A C44A 108(3) . . ? C44C S43A C44A 5(4) . . ? C45A S43A Ru4A 107.2(8) . . ? C45C S43A Ru4A 100.3(9) . . ? C44C S43A Ru4A 104.7(10) . . ? C44A S43A Ru4A 103.2(8) . . ? C42A C41A S41A 113.2(17) . . ? C41A C42A S42A 108(2) . . ? C42A S42A C43A 102.1(12) . . ? C42A S42A Ru4A 100.7(9) . . ? C43A S42A Ru4A 103.1(7) . . ? C44A C43A S42A 105(2) . . ? C43A C44A S43A 112.9(18) . . ? C42C C41C S41A 113(2) . . ? C41C C42C S42C 105(3) . . ? C43C S42C C42C 105.5(16) . . ? C43C S42C Ru4A 99.1(10) . . ? C42C S42C Ru4A 100.4(11) . . ? C44C C43C S42C 110(3) . . ? C43C C44C S43A 108(2) . . ? C46A C45A S43A 106.8(15) . . ? C45A C46A S44A 106.3(19) . . ? C47A S44A C46A 105.1(12) . . ? C47A S44A Ru4A 99.1(9) . . ? C46A S44A Ru4A 101.1(7) . . ? C48A C47A S44A 109(2) . . ? C47A C48A S41A 108.3(19) . . ? C46C C45C S43A 112(2) . . ? C45C C46C S44C 103(2) . . ? C47C S44C C46C 99.0(15) . . ? C47C S44C Ru4A 104.0(10) . . ? C46C S44C Ru4A 101.1(10) . . ? C48C C47C S44C 98(3) . . ? C47C C48C S41A 117(2) . . ? C51A S51A C58A 101.8(7) . . ? C51A S51A Ru5A 102.4(4) . . ? C58A S51A Ru5A 105.2(4) . . ? C52A S52A C53A 105.4(7) . . ? C52A S52A Ru5A 104.0(5) . . ? C53A S52A Ru5A 103.0(5) . . ? C54A S53A C55A 101.0(6) . . ? C54A S53A Ru5A 103.0(5) . . ? C55A S53A Ru5A 103.9(4) . . ? C56A S54A C57A 105.7(7) . . ? C56A S54A Ru5A 102.4(4) . . ? C57A S54A Ru5A 101.8(4) . . ? C52A C51A S51A 113.1(9) . . ? C51A C52A S52A 107.6(9) . . ? C54A C53A S52A 107.4(8) . . ? C53A C54A S53A 114.9(8) . . ? C56A C55A S53A 112.5(8) . . ? C55A C56A S54A 109.5(10) . . ? C58A C57A S54A 105.8(9) . . ? C57A C58A S51A 113.3(8) . . ? C61C S61A C61A 12.1(19) . . ? C61C S61A C68A 92(3) . . ? C61A S61A C68A 97(3) . . ? C61C S61A C68C 103(3) . . ? C61A S61A C68C 109(3) . . ? C68A S61A C68C 12(3) . . ? C61C S61A Ru6A 112.0(10) . . ? C61A S61A Ru6A 100.0(12) . . ? C68A S61A Ru6A 103.0(9) . . ? C68C S61A Ru6A 101.5(12) . . ? C64C S63A C64A 11(4) . . ? C64C S63A C65A 100(3) . . ? C64A S63A C65A 93(4) . . ? C64C S63A C65C 112(3) . . ? C64A S63A C65C 106(4) . . ? C65A S63A C65C 14(3) . . ? C64C S63A Ru6A 107.5(10) . . ? C64A S63A Ru6A 100.6(15) . . ? C65A S63A Ru6A 102.8(10) . . ? C65C S63A Ru6A 106.2(12) . . ? C62A C61A S61A 117(3) . . ? S62A C62A C61A 110(2) . . ? C63A S62A C62A 119.3(18) . . ? C63A S62A Ru6A 123.4(14) . . ? C62A S62A Ru6A 117.1(14) . . ? S62A C63A C64A 107(3) . . ? C63A C64A S63A 121(3) . . ? C62C C61C S61A 105(2) . . ? S62C C62C C61C 133(2) . . ? C62C S62C C63C 148(2) . . ? C62C S62C Ru6A 106.6(14) . . ? C63C S62C Ru6A 99.8(14) . . ? S62C C63C C64C 139(3) . . ? C63C C64C S63A 105(2) . . ? C66A C65A S63A 121.3(19) . . ? C65A C66A S64A 106(2) . . ? C67A S64A C66A 105.5(14) . . ? C67A S64A Ru6A 103.4(9) . . ? C66A S64A Ru6A 106.4(10) . . ? C68A C67A S64A 110(2) . . ? C67A C68A S61A 117.9(18) . . ? C66C C65C S63A 107(2) . . ? C65C C66C S64C 123(3) . . ? C66C S64C C67C 104(2) . . ? C66C S64C Ru6A 99.0(12) . . ? C67C S64C Ru6A 96.5(12) . . ? C68C C67C S64C 103(3) . . ? C67C C68C S61A 111(2) . . ? C102 N101 C106 116.6(10) . . ? C102 N101 Ru1A 123.3(7) . . ? C106 N101 Ru1A 120.0(7) . . ? N101 C102 C103 122.0(11) . . ? C104 C103 C102 121.4(11) . . ? C103 C104 C105 117.3(10) . . ? C103 C104 C119 121.7(10) . . ? C105 C104 C119 121.0(10) . . ? C104 C105 C106 121.2(11) . . ? N101 C106 C105 121.5(11) . . ? C108 N107 C112 117.1(11) . . ? C108 N107 Ru2A 123.2(9) . . ? C112 N107 Ru2A 119.4(8) . . ? N107 C108 C109 122.5(12) . . ? C110 C109 C108 120.7(13) . . ? C109 C110 C111 118.1(12) . . ? C109 C110 C121 122.5(12) . . ? C111 C110 C121 119.4(10) . . ? C112 C111 C110 118.0(11) . . ? N107 C112 C111 123.4(12) . . ? C114 N113 C118 114.2(10) . . ? C114 N113 Ru3A 121.3(8) . . ? C118 N113 Ru3A 124.4(7) . . ? N113 C114 C115 122.2(11) . . ? C114 C115 C116 121.9(10) . . ? C117 C116 C115 115.9(11) . . ? C117 C116 C123 124.1(11) . . ? C115 C116 C123 120.0(9) . . ? C118 C117 C116 120.2(12) . . ? C117 C118 N113 125.5(10) . . ? N120 C119 N124 126.7(9) . . ? N120 C119 C104 115.1(10) . . ? N124 C119 C104 118.2(10) . . ? C119 N120 C121 113.2(9) . . ? N122 C121 N120 124.5(10) . . ? N122 C121 C110 119.4(10) . . ? N120 C121 C110 115.8(10) . . ? C121 N122 C123 116.8(9) . . ? N124 C123 N122 122.7(10) . . ? N124 C123 C116 117.6(10) . . ? N122 C123 C116 119.6(9) . . ? C119 N124 C123 116.0(9) . . ? C206 N201 C202 114.9(8) . . ? C206 N201 Ru1A 123.0(7) . . ? C202 N201 Ru1A 122.1(6) . . ? N201 C202 C203 123.7(9) . . ? C202 C203 C204 120.5(10) . . ? C205 C204 C203 115.8(9) . . ? C205 C204 C219 121.3(9) . . ? C203 C204 C219 123.0(9) . . ? C206 C205 C204 119.2(10) . . ? N201 C206 C205 125.9(10) . . ? C208 N207 C212 115.5(9) . . ? C208 N207 Ru4A 122.8(7) . . ? C212 N207 Ru4A 121.7(7) . . ? N207 C208 C209 125.3(9) . . ? C208 C209 C210 118.5(9) . . ? C209 C210 C211 116.4(9) . . ? C209 C210 C221 121.1(9) . . ? C211 C210 C221 122.3(9) . . ? C212 C211 C210 120.5(10) . . ? N207 C212 C211 123.7(10) . . ? C214 N213 C218 116.3(8) . . ? C214 N213 Ru5A 121.5(7) . . ? C218 N213 Ru5A 121.6(6) . . ? N213 C214 C215 122.9(9) . . ? C214 C215 C216 120.1(9) . . ? C217 C216 C215 116.5(9) . . ? C217 C216 C223 121.0(10) . . ? C215 C216 C223 122.4(9) . . ? C218 C217 C216 120.1(10) . . ? N213 C218 C217 123.3(9) . . ? N220 C219 N224 126.6(9) . . ? N220 C219 C204 116.9(8) . . ? N224 C219 C204 116.2(9) . . ? C219 N220 C221 115.0(8) . . ? N222 C221 N220 123.4(9) . . ? N222 C221 C210 118.5(8) . . ? N220 C221 C210 118.1(8) . . ? C223 N222 C221 115.0(8) . . ? N222 C223 N224 126.1(9) . . ? N222 C223 C216 116.5(8) . . ? N224 C223 C216 116.9(9) . . ? C219 N224 C223 113.7(8) . . ? C302 N301 C306 115.3(12) . . ? C302 N301 Ru6A 125.0(8) . . ? C306 N301 Ru6A 118.5(10) . . ? N301 C302 C303 125.5(12) . . ? C304 C303 C302 120.5(12) . . ? C303 C304 C305 114.0(12) . . ? C303 C304 C319 124.5(12) . . ? C305 C304 C319 121.4(11) . . ? C304 C305 C306 122.7(13) . . ? N301 C306 C305 121.9(14) . . ? C312 N307 C308 111.6(10) . . ? C312 N307 Ru4A 125.0(7) . . ? C308 N307 Ru4A 123.2(8) . . ? C309 C308 N307 128.3(12) . . ? C308 C309 C310 119.7(12) . . ? C309 C310 C311 114.8(11) . . ? C309 C310 C321 122.8(10) . . ? C311 C310 C321 122.4(10) . . ? C312 C311 C310 119.7(11) . . ? N307 C312 C311 125.6(10) . . ? C314 N313 C318 117.0(10) . . ? C314 N313 Ru3A 121.4(8) . . ? C318 N313 Ru3A 121.4(7) . . ? N313 C314 C315 122.2(12) . . ? C316 C315 C314 123.2(11) . . ? C315 C316 C317 115.3(11) . . ? C315 C316 C323 123.1(11) . . ? C317 C316 C323 121.6(11) . . ? C318 C317 C316 120.7(11) . . ? C317 C318 N313 121.5(11) . . ? N324 C319 N320 125.1(11) . . ? N324 C319 C304 117.0(11) . . ? N320 C319 C304 117.9(10) . . ? C321 N320 C319 114.8(9) . . ? N320 C321 N322 125.3(11) . . ? N320 C321 C310 119.5(10) . . ? N322 C321 C310 115.2(10) . . ? C321 N322 C323 114.5(10) . . ? N324 C323 N322 125.4(11) . . ? N324 C323 C316 117.8(11) . . ? N322 C323 C316 116.7(11) . . ? C319 N324 C323 114.7(11) . . ? C402 N401 C406 114.1(12) . . ? C402 N401 Ru6A 123.7(10) . . ? C406 N401 Ru6A 122.1(9) . . ? N401 C402 C403 124.2(14) . . ? C404 C403 C402 120.8(14) . . ? C403 C404 C405 113.9(13) . . ? C403 C404 C419 121.7(12) . . ? C405 C404 C419 123.7(12) . . ? C406 C405 C404 123.5(13) . . ? C405 C406 N401 122.9(13) . . ? C408 N407 C412 115.1(12) . . ? C408 N407 Ru2A 127.3(10) . . ? C412 N407 Ru2A 117.3(9) . . ? N407 C408 C409 125.2(15) . . ? C410 C409 C408 120.1(14) . . ? C411 C410 C409 120.6(14) . . ? C411 C410 C421 116.3(14) . . ? C409 C410 C421 123.1(13) . . ? C410 C411 C412 115.8(15) . . ? N407 C412 C411 123.2(14) . . ? C414 N413 C418 116.5(10) . . ? C414 N413 Ru5A 121.7(7) . . ? C418 N413 Ru5A 121.6(8) . . ? N413 C414 C415 127.0(10) . . ? C414 C415 C416 115.2(11) . . ? C417 C416 C415 120.1(11) . . ? C417 C416 C423 121.4(10) . . ? C415 C416 C423 118.5(11) . . ? C416 C417 C418 118.3(11) . . ? N413 C418 C417 122.8(11) . . ? N420 C419 N424 124.8(12) . . ? N420 C419 C404 117.0(11) . . ? N424 C419 C404 118.0(11) . . ? C421 N420 C419 115.5(11) . . ? N420 C421 N422 125.3(12) . . ? N420 C421 C410 117.5(12) . . ? N422 C421 C410 117.1(12) . . ? C423 N422 C421 114.5(11) . . ? N424 C423 N422 125.7(11) . . ? N424 C423 C416 117.8(10) . . ? N422 C423 C416 116.4(11) . . ? C423 N424 C419 114.2(10) . . ? N501 Ru1B N601 84.6(3) . . ? N501 Ru1B S14B 89.1(2) . . ? N601 Ru1B S14B 173.6(2) . . ? N501 Ru1B S12B 178.5(3) . . ? N601 Ru1B S12B 95.1(2) . . ? S14B Ru1B S12B 91.14(11) . . ? N501 Ru1B S11B 95.1(2) . . ? N601 Ru1B S11B 95.1(3) . . ? S14B Ru1B S11B 86.89(12) . . ? S12B Ru1B S11B 83.49(13) . . ? N501 Ru1B S13B 98.1(2) . . ? N601 Ru1B S13B 93.2(3) . . ? S14B Ru1B S13B 86.19(13) . . ? S12B Ru1B S13B 83.41(14) . . ? S11B Ru1B S13B 165.05(12) . . ? N507 Ru2B N807 84.3(4) . . ? N507 Ru2B S22B 88.7(3) . . ? N807 Ru2B S22B 173.0(3) . . ? N507 Ru2B S24B 178.6(3) . . ? N807 Ru2B S24B 94.9(3) . . ? S22B Ru2B S24B 92.13(13) . . ? N507 Ru2B S21B 96.9(2) . . ? N807 Ru2B S21B 94.3(3) . . ? S22B Ru2B S21B 87.09(15) . . ? S24B Ru2B S21B 84.28(17) . . ? N507 Ru2B S23B 96.4(3) . . ? N807 Ru2B S23B 94.8(3) . . ? S22B Ru2B S23B 85.39(15) . . ? S24B Ru2B S23B 82.55(19) . . ? S21B Ru2B S23B 164.56(14) . . ? N713 Ru3B N513 84.5(3) . . ? N713 Ru3B S32B 168.8(3) . . ? N513 Ru3B S32B 84.4(3) . . ? N713 Ru3B S32D 172.2(4) . . ? N513 Ru3B S32D 103.3(4) . . ? S32B Ru3B S32D 18.9(2) . . ? N713 Ru3B S34B 85.0(3) . . ? N513 Ru3B S34B 169.5(3) . . ? S32B Ru3B S34B 106.1(3) . . ? S32D Ru3B S34B 87.3(3) . . ? N713 Ru3B S34D 105.0(6) . . ? N513 Ru3B S34D 170.3(6) . . ? S32B Ru3B S34D 86.1(6) . . ? S32D Ru3B S34D 67.2(7) . . ? S34B Ru3B S34D 20.2(5) . . ? N713 Ru3B S33B 96.6(2) . . ? N513 Ru3B S33B 95.8(2) . . ? S32B Ru3B S33B 85.7(2) . . ? S32D Ru3B S33B 83.5(3) . . ? S34B Ru3B S33B 85.13(12) . . ? S34D Ru3B S33B 85.4(5) . . ? N713 Ru3B S31B 95.2(2) . . ? N513 Ru3B S31B 95.5(2) . . ? S32B Ru3B S31B 84.7(2) . . ? S32D Ru3B S31B 83.4(3) . . ? S34B Ru3B S31B 85.76(12) . . ? S34D Ru3B S31B 81.7(5) . . ? S33B Ru3B S31B 164.38(10) . . ? N607 Ru4B N707 83.5(3) . . ? N607 Ru4B S42D 106.7(6) . . ? N707 Ru4B S42D 169.7(6) . . ? N607 Ru4B S44B 176.8(2) . . ? N707 Ru4B S44B 99.2(3) . . ? S42D Ru4B S44B 70.6(5) . . ? N607 Ru4B S42B 85.3(2) . . ? N707 Ru4B S42B 168.7(3) . . ? S42D Ru4B S42B 21.4(5) . . ? S44B Ru4B S42B 91.95(17) . . ? N607 Ru4B S43B 96.4(2) . . ? N707 Ru4B S43B 96.0(2) . . ? S42D Ru4B S43B 84.6(4) . . ? S44B Ru4B S43B 85.11(15) . . ? S42B Ru4B S43B 86.48(13) . . ? N607 Ru4B S41B 96.7(2) . . ? N707 Ru4B S41B 94.0(2) . . ? S42D Ru4B S41B 83.5(4) . . ? S44B Ru4B S41B 81.44(14) . . ? S42B Ru4B S41B 86.08(13) . . ? S43B Ru4B S41B 164.38(11) . . ? N607 Ru4B S44D 160.3(4) . . ? N707 Ru4B S44D 77.1(4) . . ? S42D Ru4B S44D 92.8(5) . . ? S44B Ru4B S44D 22.7(3) . . ? S42B Ru4B S44D 114.1(3) . . ? S43B Ru4B S44D 82.5(3) . . ? S41B Ru4B S44D 88.0(3) . . ? N813 Ru5B N613 82.8(4) . . ? N813 Ru5B S54B 99.5(4) . . ? N613 Ru5B S54B 177.1(4) . . ? N813 Ru5B S52D 176.0(4) . . ? N613 Ru5B S52D 100.6(4) . . ? S54B Ru5B S52D 77.0(4) . . ? N813 Ru5B S52B 164.1(4) . . ? N613 Ru5B S52B 81.3(4) . . ? S54B Ru5B S52B 96.3(4) . . ? S52D Ru5B S52B 19.4(2) . . ? N813 Ru5B S54D 81.6(4) . . ? N613 Ru5B S54D 164.4(4) . . ? S54B Ru5B S54D 18.1(2) . . ? S52D Ru5B S54D 95.0(4) . . ? S52B Ru5B S54D 114.3(3) . . ? N813 Ru5B S53B 96.9(3) . . ? N613 Ru5B S53B 96.5(3) . . ? S54B Ru5B S53B 84.9(3) . . ? S52D Ru5B S53B 84.8(3) . . ? S52B Ru5B S53B 85.3(3) . . ? S54D Ru5B S53B 84.4(3) . . ? N813 Ru5B S51B 94.6(3) . . ? N613 Ru5B S51B 95.0(3) . . ? S54B Ru5B S51B 83.1(3) . . ? S52D Ru5B S51B 83.1(3) . . ? S52B Ru5B S51B 86.5(3) . . ? S54D Ru5B S51B 87.2(3) . . ? S53B Ru5B S51B 164.61(12) . . ? N801 Ru6B N701 83.1(3) . . ? N801 Ru6B S64B 176.2(4) . . ? N701 Ru6B S64B 100.0(4) . . ? N801 Ru6B S62D 102.2(3) . . ? N701 Ru6B S62D 174.6(3) . . ? S64B Ru6B S62D 74.8(4) . . ? N801 Ru6B S62B 80.7(3) . . ? N701 Ru6B S62B 163.6(3) . . ? S64B Ru6B S62B 96.1(4) . . ? S62D Ru6B S62B 21.82(19) . . ? N801 Ru6B S64D 164.6(3) . . ? N701 Ru6B S64D 81.6(3) . . ? S64B Ru6B S64D 18.8(2) . . ? S62D Ru6B S64D 93.1(3) . . ? S62B Ru6B S64D 114.7(3) . . ? N801 Ru6B S61B 95.3(2) . . ? N701 Ru6B S61B 95.4(2) . . ? S64B Ru6B S61B 82.2(2) . . ? S62D Ru6B S61B 85.5(2) . . ? S62B Ru6B S61B 83.7(2) . . ? S64D Ru6B S61B 87.8(2) . . ? N801 Ru6B S63B 95.9(2) . . ? N701 Ru6B S63B 96.8(2) . . ? S64B Ru6B S63B 86.0(2) . . ? S62D Ru6B S63B 81.5(2) . . ? S62B Ru6B S63B 87.3(2) . . ? S64D Ru6B S63B 84.3(2) . . ? S61B Ru6B S63B 164.32(11) . . ? C18B S11B C11B 100.5(5) . . ? C18B S11B Ru1B 100.9(4) . . ? C11B S11B Ru1B 104.3(5) . . ? C12B S12B C13B 109.3(8) . . ? C12B S12B Ru1B 104.2(4) . . ? C13B S12B Ru1B 100.9(5) . . ? C15B S13B C14B 102.1(7) . . ? C15B S13B Ru1B 101.8(5) . . ? C14B S13B Ru1B 103.9(6) . . ? C16B S14B C17B 107.7(7) . . ? C16B S14B Ru1B 103.7(5) . . ? C17B S14B Ru1B 101.5(4) . . ? C12B C11B S11B 113.4(8) . . ? C11B C12B S12B 109.2(8) . . ? C14B C13B S12B 109.5(10) . . ? C13B C14B S13B 113.6(10) . . ? C16B C15B S13B 115.8(10) . . ? C15B C16B S14B 104.7(9) . . ? C18B C17B S14B 108.2(9) . . ? C17B C18B S11B 112.3(9) . . ? C28B S21B C21B 103.9(7) . . ? C28B S21B Ru2B 104.1(6) . . ? C21B S21B Ru2B 101.1(6) . . ? C23B S22B C22B 105.1(8) . . ? C23B S22B Ru2B 104.7(5) . . ? C22B S22B Ru2B 103.6(5) . . ? C25B S23B C24B 99.1(8) . . ? C25B S23B Ru2B 103.5(7) . . ? C24B S23B Ru2B 102.2(6) . . ? C27B S24B C26B 108.8(9) . . ? C27B S24B Ru2B 102.0(5) . . ? C26B S24B Ru2B 100.3(6) . . ? C22B C21B S21B 114.1(12) . . ? C21B C22B S22B 103.1(9) . . ? C24B C23B S22B 108.4(9) . . ? C23B C24B S23B 114.2(12) . . ? C26B C25B S23B 113.0(12) . . ? C25B C26B S24B 108.9(13) . . ? C28B C27B S24B 106.9(11) . . ? C27B C28B S21B 113.0(11) . . ? C31B S31B C31D 8(2) . . ? C31B S31B C38D 100(6) . . ? C31D S31B C38D 104(7) . . ? C31B S31B C38B 101(2) . . ? C31D S31B C38B 104(3) . . ? C38D S31B C38B 3(5) . . ? C31B S31B Ru3B 107.8(9) . . ? C31D S31B Ru3B 100.2(10) . . ? C38D S31B Ru3B 105(3) . . ? C38B S31B Ru3B 102.1(6) . . ? C34D S33B C34B 7(4) . . ? C34D S33B C35B 102(3) . . ? C34B S33B C35B 96(2) . . ? C34D S33B C35D 109(7) . . ? C34B S33B C35D 102(7) . . ? C35B S33B C35D 7(8) . . ? C34D S33B Ru3B 103.9(10) . . ? C34B S33B Ru3B 102.2(8) . . ? C35B S33B Ru3B 104.1(6) . . ? C35D S33B Ru3B 102(3) . . ? C32B C31B S31B 109.2(16) . . ? C31B C32B S32B 114(2) . . ? C32B S32B C33B 111.3(14) . . ? C32B S32B Ru3B 107.0(7) . . ? C33B S32B Ru3B 106.1(7) . . ? C34B C33B S32B 105.8(19) . . ? C33B C34B S33B 116.5(17) . . ? C32D C31D S31B 113(2) . . ? C31D C32D S32D 103(2) . . ? C33D S32D C32D 97.1(16) . . ? C33D S32D Ru3B 99.4(9) . . ? C32D S32D Ru3B 95.5(8) . . ? C33D S32D S34D 128.0(12) . . ? C32D S32D S34D 127.7(11) . . ? Ru3B S32D S34D 56.6(4) . . ? C34D C33D S32D 107(3) . . ? C33D C34D S33B 111(2) . . ? C36B S34B C37B 107.4(7) . . ? C36B S34B Ru3B 107.3(5) . . ? C37B S34B Ru3B 106.2(5) . . ? C36B C35B S33B 114.5(15) . . ? C35B C36B S34B 106.4(13) . . ? C38B C37B S34B 104.1(12) . . ? C37B C38B S31B 116.6(17) . . ? C37D S34D C36D 101(3) . . ? C37D S34D Ru3B 99(2) . . ? C36D S34D Ru3B 101.9(18) . . ? C37D S34D S32D 127(2) . . ? C36D S34D S32D 127.6(18) . . ? Ru3B S34D S32D 56.1(4) . . ? C36D C35D S33B 129(5) . . ? C35D C36D S34D 94(6) . . ? C38D C37D S34D 105(8) . . ? C37D C38D S31B 108(4) . . ? C41B S41B C41D 9(2) . . ? C41B S41B C48B 106.8(16) . . ? C41D S41B C48B 102(4) . . ? C41B S41B C48D 96(2) . . ? C41D S41B C48D 91(5) . . ? C48B S41B C48D 11(3) . . ? C41B S41B Ru4B 100.6(6) . . ? C41D S41B Ru4B 109.2(19) . . ? C48B S41B Ru4B 103.7(7) . . ? C48D S41B Ru4B 105.3(14) . . ? C44D S43B C44B 13(4) . . ? C44D S43B C45D 101(4) . . ? C44B S43B C45D 89(3) . . ? C44D S43B C45B 113(3) . . ? C44B S43B C45B 100.4(11) . . ? C45D S43B C45B 12(3) . . ? C44D S43B Ru4B 102.8(16) . . ? C44B S43B Ru4B 102.0(6) . . ? C45D S43B Ru4B 108.6(13) . . ? C45B S43B Ru4B 101.4(6) . . ? C42B C41B S41B 117.5(15) . . ? C41B C42B S42B 106.6(12) . . ? C43B S42B C42B 105.8(9) . . ? C43B S42B Ru4B 102.7(5) . . ? C42B S42B Ru4B 101.7(5) . . ? C44B C43B S42B 109.7(13) . . ? C43B C44B S43B 116.8(11) . . ? C42D C41D S41B 102(3) . . ? C41D C42D S42D 120(6) . . ? C43D S42D C42D 118(3) . . ? C43D S42D Ru4B 96.0(16) . . ? C42D S42D Ru4B 98(2) . . ? C44D C43D S42D 119(4) . . ? C43D C44D S43B 110(3) . . ? C46B C45B S43B 113.0(12) . . ? C45B C46B S44B 108.5(14) . . ? C46B S44B C47B 103.6(10) . . ? C46B S44B Ru4B 99.1(6) . . ? C47B S44B Ru4B 99.8(6) . . ? C48B C47B S44B 109.9(17) . . ? C47B C48B S41B 112.9(14) . . ? C46D C45D S43B 114(3) . . ? C45D C46D S44D 117(3) . . ? C47D S44D C46D 116(2) . . ? C47D S44D Ru4B 98.4(15) . . ? C46D S44D Ru4B 102.9(16) . . ? C48D C47D S44D 125(3) . . ? C47D C48D S41B 114(3) . . ? C58B S51B C51D 95(3) . . ? C58B S51B C58D 7(4) . . ? C51D S51B C58D 101(3) . . ? C58B S51B C51B 106(3) . . ? C51D S51B C51B 13(3) . . ? C58D S51B C51B 113(3) . . ? C58B S51B Ru5B 103.1(11) . . ? C51D S51B Ru5B 108.1(9) . . ? C58D S51B Ru5B 102.8(14) . . ? C51B S51B Ru5B 99.6(11) . . ? C55D S53B C54D 95(4) . . ? C55D S53B C55B 7(5) . . ? C54D S53B C55B 102(3) . . ? C55D S53B C54B 101(4) . . ? C54D S53B C54B 8(3) . . ? C55B S53B C54B 108(3) . . ? C55D S53B Ru5B 107.1(12) . . ? C54D S53B Ru5B 101.9(10) . . ? C55B S53B Ru5B 102.9(9) . . ? C54B S53B Ru5B 105.2(11) . . ? C52B C51B S51B 109(2) . . ? C51B C52B S52B 101(2) . . ? C52B S52B C53B 101.9(17) . . ? C52B S52B Ru5B 101.6(12) . . ? C53B S52B Ru5B 102.3(11) . . ? C54B C53B S52B 108(2) . . ? C53B C54B S53B 104.7(19) . . ? C52D C51D S51B 104.4(17) . . ? C51D C52D S52D 110(2) . . ? C53D S52D C52D 108.6(16) . . ? C53D S52D Ru5B 101.2(10) . . ? C52D S52D Ru5B 102.0(10) . . ? C54D C53D S52D 104(2) . . ? C53D C54D S53B 111(2) . . ? C56B C55B S53B 112(2) . . ? C55B C56B S54B 109(3) . . ? C56B S54B C57B 109.3(17) . . ? C56B S54B Ru5B 100.4(9) . . ? C57B S54B Ru5B 99.9(11) . . ? C58B C57B S54B 104(3) . . ? C57B C58B S51B 109(2) . . ? C56D C55D S53B 112(2) . . ? C55D C56D S54D 106(3) . . ? C57D S54D C56D 107.9(17) . . ? C57D S54D Ru5B 98.7(13) . . ? C56D S54D Ru5B 101.8(10) . . ? C58D C57D S54D 111(3) . . ? C57D C58D S51B 108(3) . . ? C68D S61B C68B 10(2) . . ? C68D S61B C61D 108(3) . . ? C68B S61B C61D 101(3) . . ? C68D S61B C61B 103(3) . . ? C68B S61B C61B 97(3) . . ? C61D S61B C61B 8(3) . . ? C68D S61B Ru6B 106.8(8) . . ? C68B S61B Ru6B 101.7(8) . . ? C61D S61B Ru6B 100.9(8) . . ? C61B S61B Ru6B 108.3(9) . . ? C65B S63B C65D 16(2) . . ? C65B S63B C64B 95(2) . . ? C65D S63B C64B 110(2) . . ? C65B S63B C64D 98(3) . . ? C65D S63B C64D 113(3) . . ? C64B S63B C64D 7(3) . . ? C65B S63B Ru6B 101.3(8) . . ? C65D S63B Ru6B 102.5(10) . . ? C64B S63B Ru6B 100.4(8) . . ? C64D S63B Ru6B 105.8(9) . . ? C62B C61B S61B 110.2(18) . . ? C61B C62B S62B 116(3) . . ? C63B S62B C62B 112.3(14) . . ? C63B S62B Ru6B 99.9(8) . . ? C62B S62B Ru6B 105.4(9) . . ? C64B C63B S62B 111(2) . . ? C63B C64B S63B 115.8(19) . . ? C62D C61D S61B 114.6(18) . . ? C61D C62D S62D 111(3) . . ? C63D S62D C62D 106.7(14) . . ? C63D S62D Ru6B 97.3(9) . . ? C62D S62D Ru6B 97.7(10) . . ? C64D C63D S62D 112(3) . . ? C63D C64D S63B 106.3(18) . . ? C66B C65B S63B 117.9(15) . . ? C65B C66B S64B 113.9(18) . . ? C67B S64B C66B 122.9(12) . . ? C67B S64B Ru6B 119.6(9) . . ? C66B S64B Ru6B 112.5(8) . . ? C68B C67B S64B 108.8(17) . . ? C67B C68B S61B 120.9(15) . . ? C66D C65D S63B 109.1(19) . . ? S64D C66D C65D 138(2) . . ? C66D S64D C67D 154.2(17) . . ? C66D S64D Ru6B 105.3(13) . . ? C67D S64D Ru6B 100.0(11) . . ? C68D C67D S64D 136(2) . . ? C67D C68D S61B 107.2(17) . . ? C506 N501 C502 116.2(8) . . ? C506 N501 Ru1B 120.0(6) . . ? C502 N501 Ru1B 123.6(7) . . ? C503 C502 N501 122.0(10) . . ? C502 C503 C504 120.7(10) . . ? C505 C504 C503 116.6(9) . . ? C505 C504 C519 120.8(9) . . ? C503 C504 C519 122.6(9) . . ? C506 C505 C504 120.9(10) . . ? C505 C506 N501 123.4(9) . . ? C512 N507 C508 116.1(9) . . ? C512 N507 Ru2B 124.3(7) . . ? C508 N507 Ru2B 119.5(7) . . ? C509 C508 N507 122.0(10) . . ? C508 C509 C510 120.6(10) . . ? C511 C510 C509 116.5(9) . . ? C511 C510 C521 122.3(10) . . ? C509 C510 C521 121.1(9) . . ? C512 C511 C510 119.4(10) . . ? N507 C512 C511 125.3(10) . . ? C518 N513 C514 113.5(10) . . ? C518 N513 Ru3B 124.7(8) . . ? C514 N513 Ru3B 121.6(8) . . ? N513 C514 C515 124.2(12) . . ? C516 C515 C514 122.6(12) . . ? C515 C516 C517 113.9(11) . . ? C515 C516 C523 122.1(10) . . ? C517 C516 C523 124.0(9) . . ? C516 C517 C518 120.4(11) . . ? N513 C518 C517 125.3(12) . . ? N524 C519 N520 124.9(8) . . ? N524 C519 C504 117.2(8) . . ? N520 C519 C504 117.9(9) . . ? C521 N520 C519 115.0(8) . . ? N520 C521 N522 125.1(9) . . ? N520 C521 C510 117.6(9) . . ? N522 C521 C510 117.3(8) . . ? C521 N522 C523 115.1(8) . . ? N524 C523 N522 124.0(9) . . ? N524 C523 C516 117.4(8) . . ? N522 C523 C516 118.7(8) . . ? C523 N524 C519 115.4(8) . . ? C602 N601 C606 116.2(9) . . ? C602 N601 Ru1B 125.6(8) . . ? C606 N601 Ru1B 118.2(7) . . ? N601 C602 C603 126.2(11) . . ? C604 C603 C602 116.1(10) . . ? C603 C604 C605 119.9(10) . . ? C603 C604 C619 121.1(10) . . ? C605 C604 C619 118.9(10) . . ? C606 C605 C604 117.7(11) . . ? N601 C606 C605 123.7(11) . . ? C612 N607 C608 115.8(10) . . ? C612 N607 Ru4B 121.2(7) . . ? C608 N607 Ru4B 123.1(7) . . ? N607 C608 C609 124.2(10) . . ? C610 C609 C608 117.8(10) . . ? C611 C610 C609 117.7(11) . . ? C611 C610 C621 122.5(10) . . ? C609 C610 C621 119.7(10) . . ? C610 C611 C612 121.0(11) . . ? N607 C612 C611 122.9(11) . . ? C614 N613 C618 114.8(11) . . ? C614 N613 Ru5B 124.1(9) . . ? C618 N613 Ru5B 120.9(8) . . ? N613 C614 C615 124.4(13) . . ? C616 C615 C614 121.1(12) . . ? C615 C616 C617 115.1(11) . . ? C615 C616 C623 122.7(10) . . ? C617 C616 C623 121.2(11) . . ? C616 C617 C618 119.0(12) . . ? N613 C618 C617 124.0(12) . . ? N620 C619 N624 127.2(9) . . ? N620 C619 C604 116.1(9) . . ? N624 C619 C604 116.6(9) . . ? C619 N620 C621 114.4(9) . . ? N622 C621 N620 122.7(10) . . ? N622 C621 C610 120.8(9) . . ? N620 C621 C610 116.5(9) . . ? C623 N622 C621 117.4(9) . . ? N622 C623 N624 123.3(10) . . ? N622 C623 C616 119.6(9) . . ? N624 C623 C616 117.1(10) . . ? C619 N624 C623 114.9(9) . . ? C706 N701 C702 116.7(8) . . ? C706 N701 Ru6B 123.9(7) . . ? C702 N701 Ru6B 119.3(6) . . ? N701 C702 C703 122.1(9) . . ? C704 C703 C702 120.2(9) . . ? C703 C704 C705 117.1(9) . . ? C703 C704 C719 120.8(9) . . ? C705 C704 C719 121.9(8) . . ? C704 C705 C706 119.7(9) . . ? N701 C706 C705 123.8(9) . . ? C712 N707 C708 117.1(8) . . ? C712 N707 Ru4B 118.6(6) . . ? C708 N707 Ru4B 124.1(7) . . ? N707 C708 C709 123.3(9) . . ? C710 C709 C708 120.3(9) . . ? C709 C710 C711 117.1(9) . . ? C709 C710 C721 123.1(8) . . ? C711 C710 C721 119.8(8) . . ? C710 C711 C712 119.6(9) . . ? N707 C712 C711 122.5(9) . . ? C718 N713 C714 116.0(8) . . ? C718 N713 Ru3B 123.5(7) . . ? C714 N713 Ru3B 120.4(7) . . ? N713 C714 C715 121.5(10) . . ? C716 C715 C714 122.7(10) . . ? C715 C716 C717 115.4(9) . . ? C715 C716 C723 123.5(9) . . ? C717 C716 C723 121.1(9) . . ? C716 C717 C718 120.1(10) . . ? N713 C718 C717 124.3(9) . . ? N720 C719 N724 125.3(8) . . ? N720 C719 C704 118.0(8) . . ? N724 C719 C704 116.7(8) . . ? C719 N720 C721 115.1(8) . . ? N720 C721 N722 124.0(8) . . ? N720 C721 C710 117.0(8) . . ? N722 C721 C710 119.0(8) . . ? C723 N722 C721 116.4(8) . . ? N722 C723 N724 125.2(8) . . ? N722 C723 C716 119.0(8) . . ? N724 C723 C716 115.7(8) . . ? C723 N724 C719 113.9(7) . . ? C802 N801 C806 114.9(10) . . ? C802 N801 Ru6B 121.9(7) . . ? C806 N801 Ru6B 123.0(7) . . ? N801 C802 C803 126.9(11) . . ? C802 C803 C804 117.9(11) . . ? C805 C804 C803 118.2(10) . . ? C805 C804 C819 120.6(9) . . ? C803 C804 C819 121.1(10) . . ? C804 C805 C806 116.8(10) . . ? N801 C806 C805 125.2(11) . . ? C808 N807 C812 115.2(10) . . ? C808 N807 Ru2B 121.2(8) . . ? C812 N807 Ru2B 123.5(8) . . ? N807 C808 C809 125.4(12) . . ? C810 C809 C808 120.1(13) . . ? C809 C810 C811 115.8(11) . . ? C809 C810 C821 123.3(11) . . ? C811 C810 C821 120.9(11) . . ? C812 C811 C810 119.8(11) . . ? N807 C812 C811 123.6(11) . . ? C818 N813 C814 114.7(10) . . ? C818 N813 Ru5B 120.5(9) . . ? C814 N813 Ru5B 124.3(8) . . ? N813 C814 C815 122.8(11) . . ? C816 C815 C814 121.4(11) . . ? C815 C816 C817 114.7(11) . . ? C815 C816 C823 123.5(11) . . ? C817 C816 C823 121.6(11) . . ? C818 C817 C816 123.3(13) . . ? N813 C818 C817 122.7(14) . . ? N824 C819 N820 125.0(10) . . ? N824 C819 C804 119.2(9) . . ? N820 C819 C804 115.7(9) . . ? C819 N820 C821 113.6(9) . . ? N822 C821 N820 126.4(10) . . ? N822 C821 C810 115.7(10) . . ? N820 C821 C810 117.9(10) . . ? C821 N822 C823 113.8(9) . . ? N824 C823 N822 125.4(10) . . ? N824 C823 C816 118.5(10) . . ? N822 C823 C816 116.1(10) . . ? C823 N824 C819 115.8(9) . . ? O1N N1N O3N 123.3(17) . . ? O1N N1N O2N 120.0(17) . . ? O3N N1N O2N 116.5(16) . . ? O4N N2N O5N 118.5(17) . . ? O4N N2N O6N 123.3(16) . . ? O5N N2N O6N 118.0(16) . . ? O7N N3N O9N 122.2(11) . . ? O7N N3N O8N 117.8(12) . . ? O9N N3N O8N 119.8(12) . . ? O10N N4N O12N 114.1(14) . . ? O10N N4N O11N 120.8(12) . . ? O12N N4N O11N 124.6(14) . . ? O14N N5N O15N 123.1(15) . . ? O14N N5N O13N 112.6(15) . . ? O15N N5N O13N 123.9(15) . . ? O16N N6N O17N 113.3(17) . . ? O16N N6N O18N 125.9(17) . . ? O17N N6N O18N 120.5(16) . . ? O19N N7N O20N 119.5(19) . . ? O19N N7N O21N 118.2(18) . . ? O20N N7N O21N 119.1(18) . . ? O22N N8N O24N 135.1(17) . . ? O22N N8N O23N 115.8(16) . . ? O24N N8N O23N 107.5(16) . . ? O25N N9N O26N 115.1(18) . . ? O25N N9N O27N 132.3(18) . . ? O26N N9N O27N 111.4(18) . . ? O28N N10N O30N 130(2) . . ? O28N N10N O29N 120(2) . . ? O30N N10N O29N 107.7(18) . . ? O31N N11N O32N 106.1(19) . . ? O31N N11N O33N 125(2) . . ? O32N N11N O33N 110.5(17) . . ? O34N N12N O36N 129(3) . . ? O34N N12N O35N 114(2) . . ? O36N N12N O35N 108(2) . . ? O37N N13N O39N 117(2) . . ? O37N N13N O38N 117(2) . 1_545 ? O39N N13N O38N 126(2) . 1_545 ? O40N N14N O42N 122(3) . . ? O40N N14N O41N 122(3) . . ? O42N N14N O41N 116(3) . . ? O40M N14M O41M 117(2) . . ? O40M N14M O42M 124(3) . . ? O41M N14M O42M 113(2) . . ? O43N N15N O45N 128(2) . . ? O43N N15N O44N 113(2) . . ? O45N N15N O44N 118(2) . . ? O46N N16N O47N 121(2) . . ? O46N N16N O48N 123(2) . . ? O47N N16N O48N 115(2) . . ? O226 O209 O240 135(3) . . ? O233 O224 O240 145(3) . . ? O209 O226 O255 137(3) . . ? O209 O240 O224 119(3) . . ? O231 O246 O243 141(3) . . ? O151 O275 O140 149(3) . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 27.90 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 2.090 _refine_diff_density_min -0.946 _refine_diff_density_rms 0.206 #==END data_cage1.6 _database_code_depnum_ccdc_archive 'CCDC 657243' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C178 H334.5 N37 O85.25 Ru6 S24' _chemical_formula_weight 5728.7 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Ccc2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y, z+1/2' '-x, y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' _cell_length_a 37.576(5) _cell_length_b 44.413(6) _cell_length_c 35.800(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 59747(14) _cell_formula_units_Z 8 _cell_measurement_temperature 80(2) _cell_measurement_reflns_used 8660 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 21.0 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.275 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 23932 _exptl_absorpt_coefficient_mu 0.539 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.9187 _exptl_absorpt_correction_T_max 0.9684 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 80(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator focusing_mirror _diffrn_measurement_device_type 'Bruker APEX-II CCD area detector system' _diffrn_measurement_method omega_scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 344836 _diffrn_reflns_av_R_equivalents 0.0725 _diffrn_reflns_av_sigmaI/netI 0.0723 _diffrn_reflns_limit_h_min -49 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -58 _diffrn_reflns_limit_k_max 57 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 27.92 _reflns_number_total 71025 _reflns_number_gt 43171 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2.0-2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XP' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The disordered thioether ligand of Ru6, the disordered 1-adamantanol molecules ([O3G > C39G]:[O3H > C39G] and [O4G > C49G]:[O4H > C49H]) and the nitrate anions were refined with proper restraints for thermal temperature factors and bond lengths. ; _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^)+(0.1285P)^2^+151.3634P] 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' _refine_ls_abs_structure_Flack 0.07(2) _refine_ls_number_reflns 71025 _refine_ls_number_parameters 3564 _refine_ls_number_restraints 1748 _refine_ls_R_factor_all 0.1470 _refine_ls_R_factor_gt 0.0774 _refine_ls_wR_factor_ref 0.2440 _refine_ls_wR_factor_gt 0.1919 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.071 _refine_ls_shift/su_mean 0.003 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 Ru1 Ru 1.115973(15) 0.099125(13) 0.104704(15) 0.03435(12) Uani 1 1 d . . . Ru2 Ru 1.076448(15) 0.087060(13) 0.474563(16) 0.03624(12) Uani 1 1 d . . . Ru3 Ru 0.79414(2) 0.06600(2) 0.24545(3) 0.0682(2) Uani 1 1 d . . . Ru4 Ru 0.88322(3) 0.32140(2) 0.07906(2) 0.0726(2) Uani 1 1 d . . . Ru5 Ru 1.167799(18) 0.347812(13) 0.30805(2) 0.04646(15) Uani 1 1 d . . . Ru6 Ru 0.84745(2) 0.316932(16) 0.44768(2) 0.05562(18) Uani 1 1 d D . . N1L N 1.08330(16) 0.08980(13) 0.15179(15) 0.0349(13) Uani 1 1 d . . . C2L C 1.09591(19) 0.09470(18) 0.1867(2) 0.0401(16) Uani 1 1 d . . . H2LA H 1.1195 0.1008 0.1893 0.048 Uiso 1 1 calc R . . C3L C 1.0757(2) 0.09114(19) 0.2183(2) 0.0467(18) Uani 1 1 d . . . H3LA H 1.0853 0.0947 0.2418 0.056 Uiso 1 1 calc R . . C4L C 1.04028(19) 0.08206(15) 0.21441(19) 0.0352(15) Uani 1 1 d . . . C5L C 1.0268(2) 0.07692(18) 0.1795(2) 0.0425(17) Uani 1 1 d . . . H5LA H 1.0032 0.0711 0.1762 0.051 Uiso 1 1 calc R . . C6L C 1.04998(19) 0.08071(17) 0.1485(2) 0.0399(16) Uani 1 1 d . . . H6LA H 1.0413 0.0766 0.1247 0.048 Uiso 1 1 calc R . . N7L N 1.05474(17) 0.08200(13) 0.41957(16) 0.0394(14) Uani 1 1 d . . . C8L C 1.0198(2) 0.07841(17) 0.41420(19) 0.0409(17) Uani 1 1 d . . . H8LA H 1.0052 0.0773 0.4351 0.049 Uiso 1 1 calc R . . C9L C 1.0043(2) 0.07631(16) 0.3798(2) 0.0423(17) Uani 1 1 d . . . H9LA H 0.9798 0.0738 0.3775 0.051 Uiso 1 1 calc R . . C10L C 1.0258(2) 0.07803(16) 0.34798(19) 0.0384(16) Uani 1 1 d . . . C11L C 1.0616(2) 0.08135(17) 0.3532(2) 0.0425(17) Uani 1 1 d . . . H11A H 1.0767 0.0824 0.3327 0.051 Uiso 1 1 calc R . . C12L C 1.0754(2) 0.08323(18) 0.3890(2) 0.0421(17) Uani 1 1 d . . . H12A H 1.0998 0.0854 0.3920 0.051 Uiso 1 1 calc R . . N13L N 0.8506(2) 0.06370(19) 0.2547(2) 0.063(2) Uani 1 1 d . . . C14L C 0.8733(2) 0.0663(2) 0.2259(3) 0.058(2) Uani 1 1 d . . . H14A H 0.8641 0.0672 0.2018 0.069 Uiso 1 1 calc R . . C15L C 0.9092(2) 0.06772(19) 0.2305(2) 0.0498(19) Uani 1 1 d . . . H15A H 0.9239 0.0690 0.2097 0.060 Uiso 1 1 calc R . . C16L C 0.9242(2) 0.06719(17) 0.2664(2) 0.0460(18) Uani 1 1 d . . . C17L C 0.9011(3) 0.0635(2) 0.2964(3) 0.063(2) Uani 1 1 d . . . H17A H 0.9099 0.0619 0.3207 0.076 Uiso 1 1 calc R . . C18L C 0.8651(3) 0.0621(3) 0.2895(3) 0.069(3) Uani 1 1 d . . . H18A H 0.8498 0.0599 0.3098 0.083 Uiso 1 1 calc R . . C19L C 1.0173(2) 0.07823(15) 0.2471(2) 0.0385(16) Uani 1 1 d . . . N20L N 1.03256(17) 0.08053(13) 0.28127(16) 0.0378(13) Uani 1 1 d . . . C21L C 1.0105(2) 0.07641(15) 0.31014(19) 0.0363(15) Uani 1 1 d . . . N22L N 0.97547(18) 0.07154(13) 0.30709(17) 0.0407(14) Uani 1 1 d . . . C23L C 0.9628(2) 0.07102(16) 0.2721(2) 0.0393(16) Uani 1 1 d . . . N24L N 0.98254(17) 0.07364(14) 0.24141(17) 0.0423(14) Uani 1 1 d . . . N1M N 1.10321(16) 0.14501(14) 0.11784(16) 0.0373(13) Uani 1 1 d . . . C2M C 1.0735(2) 0.15766(18) 0.1042(2) 0.0459(17) Uani 1 1 d . . . H2MA H 1.0603 0.1469 0.0867 0.055 Uiso 1 1 calc R . . C3M C 1.0614(2) 0.18609(16) 0.1148(2) 0.0402(16) Uani 1 1 d . . . H3MA H 1.0408 0.1940 0.1044 0.048 Uiso 1 1 calc R . . C4M C 1.0808(2) 0.20244(17) 0.1412(2) 0.0425(17) Uani 1 1 d . . . C5M C 1.1113(2) 0.18927(18) 0.1546(2) 0.0452(18) Uani 1 1 d . . . H5MA H 1.1251 0.1995 0.1721 0.054 Uiso 1 1 calc R . . C6M C 1.1217(2) 0.16071(18) 0.1424(2) 0.0459(18) Uani 1 1 d . . . H6MA H 1.1425 0.1524 0.1520 0.055 Uiso 1 1 calc R . . N7M N 0.9342(2) 0.30667(17) 0.0986(2) 0.0602(19) Uani 1 1 d . . . C8M C 0.9551(3) 0.3228(2) 0.1222(3) 0.070(3) Uani 1 1 d . . . H8MA H 0.9480 0.3423 0.1276 0.084 Uiso 1 1 calc R . . C9M C 0.9855(3) 0.3127(2) 0.1386(3) 0.063(2) Uani 1 1 d . . . H9MA H 0.9989 0.3253 0.1538 0.076 Uiso 1 1 calc R . . C10M C 0.9961(2) 0.28273(19) 0.1318(2) 0.0500(19) Uani 1 1 d . . . C11M C 0.9752(2) 0.26627(19) 0.1080(3) 0.057(2) Uani 1 1 d . . . H11B H 0.9815 0.2465 0.1026 0.068 Uiso 1 1 calc R . . C12M C 0.9454(3) 0.2781(2) 0.0920(3) 0.070(3) Uani 1 1 d . . . H12B H 0.9321 0.2661 0.0759 0.084 Uiso 1 1 calc R . . N13M N 1.13906(17) 0.32501(14) 0.26459(18) 0.0422(14) Uani 1 1 d . . . C14M C 1.1482(2) 0.29776(18) 0.2531(3) 0.053(2) Uani 1 1 d . . . H14B H 1.1692 0.2896 0.2625 0.063 Uiso 1 1 calc R . . C15M C 1.1290(2) 0.28076(18) 0.2285(2) 0.053(2) Uani 1 1 d . . . H15B H 1.1370 0.2617 0.2218 0.063 Uiso 1 1 calc R . . C16M C 1.0980(2) 0.29186(18) 0.2138(2) 0.0473(18) Uani 1 1 d . . . C17M C 1.0880(2) 0.3209(2) 0.2243(3) 0.057(2) Uani 1 1 d . . . H17B H 1.0678 0.3299 0.2143 0.068 Uiso 1 1 calc R . . C18M C 1.1092(2) 0.33615(19) 0.2499(3) 0.055(2) Uani 1 1 d . . . H18B H 1.1021 0.3553 0.2573 0.067 Uiso 1 1 calc R . . C19M C 1.0685(2) 0.23291(16) 0.1528(2) 0.0387(16) Uani 1 1 d . . . N20M N 1.03858(19) 0.24269(15) 0.13746(19) 0.0488(16) Uani 1 1 d . . . C21M C 1.0287(2) 0.27046(18) 0.1486(2) 0.0469(18) Uani 1 1 d . . . N22M N 1.04667(19) 0.28737(15) 0.1733(2) 0.0506(16) Uani 1 1 d . . . C23M C 1.0760(2) 0.27454(17) 0.1871(2) 0.0434(17) Uani 1 1 d . . . N24M N 1.08801(18) 0.24714(14) 0.17821(17) 0.0439(15) Uani 1 1 d . . . N1O N 0.90015(18) 0.29888(15) 0.44538(19) 0.0478(15) Uani 1 1 d . A . C2O C 0.9087(2) 0.27070(19) 0.4563(2) 0.054(2) Uani 1 1 d . . . H2OA H 0.8913 0.2590 0.4678 0.064 Uiso 1 1 calc R A . C3O C 0.9419(2) 0.25853(16) 0.4514(2) 0.0495(19) Uani 1 1 d . A . H3OA H 0.9463 0.2390 0.4597 0.059 Uiso 1 1 calc R . . C4O C 0.9683(2) 0.27409(17) 0.4347(2) 0.0467(18) Uani 1 1 d . . . C5O C 0.9602(3) 0.3047(2) 0.4232(3) 0.060(2) Uani 1 1 d . A . H5OA H 0.9774 0.3166 0.4117 0.072 Uiso 1 1 calc R . . C6O C 0.9270(3) 0.3153(2) 0.4294(3) 0.073(3) Uani 1 1 d . . . H6OA H 0.9221 0.3351 0.4224 0.088 Uiso 1 1 calc R A . N7O N 1.06792(16) 0.13426(13) 0.46492(16) 0.0377(13) Uani 1 1 d . . . C8O C 1.0927(2) 0.15168(17) 0.4473(2) 0.0453(17) Uani 1 1 d . . . H8OA H 1.1150 0.1436 0.4423 0.054 Uiso 1 1 calc R . . C9O C 1.0858(2) 0.18029(18) 0.4369(2) 0.0454(18) Uani 1 1 d . . . H9OA H 1.1034 0.1915 0.4251 0.054 Uiso 1 1 calc R . . C10O C 1.0525(2) 0.19326(17) 0.4436(2) 0.0400(16) Uani 1 1 d . . . C11O C 1.0271(2) 0.17573(17) 0.4609(2) 0.0425(17) Uani 1 1 d . . . H11C H 1.0045 0.1834 0.4657 0.051 Uiso 1 1 calc R . . C12O C 1.03571(19) 0.14664(17) 0.4708(2) 0.0411(16) Uani 1 1 d . . . H12C H 1.0183 0.1349 0.4822 0.049 Uiso 1 1 calc R . . N13O N 1.13371(18) 0.32189(14) 0.34301(19) 0.0454(15) Uani 1 1 d . . . C14O C 1.1013(3) 0.3313(2) 0.3511(3) 0.065(3) Uani 1 1 d . . . H14C H 1.0943 0.3499 0.3417 0.078 Uiso 1 1 calc R . . C15O C 1.0774(3) 0.3159(2) 0.3722(3) 0.069(3) Uani 1 1 d . . . H15C H 1.0555 0.3244 0.3783 0.083 Uiso 1 1 calc R . . C16O C 1.0864(2) 0.28676(17) 0.3846(2) 0.0453(18) Uani 1 1 d . . . C17O C 1.1207(2) 0.27693(19) 0.3772(3) 0.053(2) Uani 1 1 d . . . H17C H 1.1287 0.2585 0.3863 0.064 Uiso 1 1 calc R . . C18O C 1.1424(2) 0.29500(19) 0.3564(3) 0.054(2) Uani 1 1 d . . . H18C H 1.1651 0.2879 0.3511 0.064 Uiso 1 1 calc R . . C19O C 1.0049(2) 0.26257(17) 0.4280(2) 0.0437(17) Uani 1 1 d . A . N20O N 1.01090(17) 0.23399(13) 0.43861(17) 0.0415(14) Uani 1 1 d . . . C21O C 1.0440(2) 0.22453(16) 0.4328(2) 0.0419(16) Uani 1 1 d . A . N22O N 1.07011(17) 0.24086(14) 0.41563(19) 0.0441(15) Uani 1 1 d . . . C23O C 1.0609(2) 0.26853(18) 0.4056(2) 0.0454(18) Uani 1 1 d . A . N24O N 1.02790(18) 0.28019(15) 0.41153(19) 0.0476(15) Uani 1 1 d . . . N1P N 0.84115(19) 0.29474(16) 0.3954(2) 0.0541(18) Uani 1 1 d . A . C2P C 0.8421(3) 0.3095(2) 0.3628(3) 0.059(2) Uani 1 1 d . . . H2PA H 0.8436 0.3304 0.3632 0.071 Uiso 1 1 calc R A . C3P C 0.8411(3) 0.2953(2) 0.3291(3) 0.062(2) Uani 1 1 d . A . H3PA H 0.8421 0.3066 0.3073 0.075 Uiso 1 1 calc R . . C4P C 0.8386(2) 0.2645(2) 0.3270(3) 0.052(2) Uani 1 1 d . . . C5P C 0.8365(2) 0.2494(2) 0.3602(3) 0.055(2) Uani 1 1 d . A . H5PA H 0.8335 0.2286 0.3600 0.066 Uiso 1 1 calc R . . C6P C 0.8388(2) 0.2645(2) 0.3945(3) 0.058(2) Uani 1 1 d . . . H6PA H 0.8387 0.2536 0.4167 0.070 Uiso 1 1 calc R A . N7P N 0.8647(2) 0.29956(19) 0.1275(2) 0.0599(19) Uani 1 1 d . . . C8P C 0.8528(3) 0.2712(3) 0.1271(3) 0.079(3) Uani 1 1 d . . . H8PA H 0.8501 0.2618 0.1041 0.095 Uiso 1 1 calc R . . C9P C 0.8442(3) 0.2548(3) 0.1588(3) 0.072(3) Uani 1 1 d . . . H9PA H 0.8360 0.2351 0.1567 0.087 Uiso 1 1 calc R . . C10P C 0.8477(3) 0.2675(2) 0.1924(3) 0.061(2) Uani 1 1 d . . . C11P C 0.8601(4) 0.2981(3) 0.1937(3) 0.082(3) Uani 1 1 d . . . H11D H 0.8630 0.3080 0.2163 0.098 Uiso 1 1 calc R . . C12P C 0.8674(3) 0.3120(3) 0.1607(3) 0.076(3) Uani 1 1 d . . . H12D H 0.8748 0.3320 0.1618 0.091 Uiso 1 1 calc R . . N13P N 0.8010(2) 0.11351(18) 0.2484(2) 0.0613(19) Uani 1 1 d . . . C14P C 0.8049(3) 0.1276(3) 0.2816(3) 0.075(3) Uani 1 1 d . . . H14D H 0.8023 0.1163 0.3032 0.089 Uiso 1 1 calc R . . C15P C 0.8126(3) 0.1580(2) 0.2854(3) 0.078(3) Uani 1 1 d . . . H15D H 0.8140 0.1667 0.3090 0.094 Uiso 1 1 calc R . . C16P C 0.8180(2) 0.1749(2) 0.2545(3) 0.061(2) Uani 1 1 d . . . C17P C 0.8153(3) 0.1602(3) 0.2198(3) 0.066(3) Uani 1 1 d . . . H17D H 0.8189 0.1710 0.1979 0.080 Uiso 1 1 calc R . . C18P C 0.8074(2) 0.1301(2) 0.2179(3) 0.061(2) Uani 1 1 d . . . H18D H 0.8065 0.1209 0.1945 0.073 Uiso 1 1 calc R . . C19P C 0.8363(2) 0.2494(2) 0.2911(3) 0.059(2) Uani 1 1 d . A . N20P N 0.8424(2) 0.26606(19) 0.2597(2) 0.062(2) Uani 1 1 d . . . C21P C 0.8400(3) 0.2507(2) 0.2272(3) 0.064(2) Uani 1 1 d . A . N22P N 0.8315(2) 0.2222(2) 0.2238(2) 0.0616(19) Uani 1 1 d . . . C23P C 0.8267(2) 0.2070(2) 0.2560(3) 0.057(2) Uani 1 1 d . A . N24P N 0.8288(2) 0.21969(18) 0.2907(2) 0.0581(18) Uani 1 1 d . . . S1A S 1.07098(5) 0.09327(4) 0.05893(5) 0.0392(4) Uani 1 1 d . . . S2A S 1.15122(6) 0.10987(5) 0.05411(6) 0.0527(5) Uani 1 1 d . . . S3A S 1.17067(5) 0.09966(5) 0.13700(5) 0.0435(4) Uani 1 1 d . . . S4A S 1.12463(6) 0.04839(4) 0.09852(5) 0.0446(4) Uani 1 1 d . . . C1A C 1.0897(2) 0.1111(2) 0.0168(2) 0.0498(19) Uani 1 1 d . . . H1AA H 1.0971 0.0956 -0.0005 0.060 Uiso 1 1 calc R . . H1AB H 1.0713 0.1230 0.0048 0.060 Uiso 1 1 calc R . . C2A C 1.1217(3) 0.1316(2) 0.0259(2) 0.057(2) Uani 1 1 d . . . H2AA H 1.1140 0.1494 0.0393 0.068 Uiso 1 1 calc R . . H2AB H 1.1335 0.1379 0.0031 0.068 Uiso 1 1 calc R . . C3A C 1.1829(3) 0.1357(2) 0.0748(3) 0.060(2) Uani 1 1 d . . . H3AA H 1.1994 0.1431 0.0561 0.072 Uiso 1 1 calc R . . H3AB H 1.1707 0.1527 0.0860 0.072 Uiso 1 1 calc R . . C4A C 1.2017(2) 0.1182(2) 0.1034(3) 0.059(2) Uani 1 1 d . . . H4AA H 1.2176 0.1314 0.1171 0.070 Uiso 1 1 calc R . . H4AB H 1.2160 0.1029 0.0913 0.070 Uiso 1 1 calc R . . C5A C 1.1850(2) 0.0602(2) 0.1350(3) 0.056(2) Uani 1 1 d . . . H5AA H 1.2107 0.0593 0.1362 0.067 Uiso 1 1 calc R . . H5AB H 1.1756 0.0496 0.1565 0.067 Uiso 1 1 calc R . . C6A C 1.1724(2) 0.0446(2) 0.0996(3) 0.056(2) Uani 1 1 d . . . H6AA H 1.1791 0.0235 0.0999 0.068 Uiso 1 1 calc R . . H6AB H 1.1830 0.0540 0.0777 0.068 Uiso 1 1 calc R . . C7A C 1.1116(2) 0.0406(2) 0.0510(2) 0.052(2) Uani 1 1 d . . . H7AA H 1.1278 0.0502 0.0336 0.062 Uiso 1 1 calc R . . H7AB H 1.1117 0.0191 0.0463 0.062 Uiso 1 1 calc R . . C8A C 1.0751(2) 0.05294(17) 0.0466(2) 0.0431(17) Uani 1 1 d . . . H8AA H 1.0590 0.0414 0.0623 0.052 Uiso 1 1 calc R . . H8AB H 1.0676 0.0503 0.0209 0.052 Uiso 1 1 calc R . . S1B S 1.13733(5) 0.08802(5) 0.45788(6) 0.0461(4) Uani 1 1 d . . . S2B S 1.09857(6) 0.09197(6) 0.53412(6) 0.0554(5) Uani 1 1 d . . . S3B S 1.02185(5) 0.07975(4) 0.50682(5) 0.0378(4) Uani 1 1 d . . . S4B S 1.08233(5) 0.03596(4) 0.47628(6) 0.0447(4) Uani 1 1 d . . . C1B C 1.1602(2) 0.1039(2) 0.5000(3) 0.058(2) Uani 1 1 d . . . H1BA H 1.1734 0.0880 0.5123 0.070 Uiso 1 1 calc R . . H1BB H 1.1771 0.1191 0.4920 0.070 Uiso 1 1 calc R . . C2B C 1.1346(3) 0.1178(2) 0.5275(3) 0.060(2) Uani 1 1 d . . . H2BA H 1.1257 0.1368 0.5180 0.072 Uiso 1 1 calc R . . H2BB H 1.1465 0.1216 0.5511 0.072 Uiso 1 1 calc R . . C3B C 1.0637(2) 0.1125(2) 0.5573(2) 0.056(2) Uani 1 1 d . . . H3BA H 1.0699 0.1161 0.5833 0.067 Uiso 1 1 calc R . . H3BB H 1.0597 0.1317 0.5452 0.067 Uiso 1 1 calc R . . C4B C 1.0311(2) 0.09281(19) 0.55451(19) 0.0480(19) Uani 1 1 d . . . H4BA H 1.0107 0.1040 0.5636 0.058 Uiso 1 1 calc R . . H4BB H 1.0342 0.0754 0.5706 0.058 Uiso 1 1 calc R . . C5B C 1.0208(2) 0.03892(16) 0.5124(2) 0.0441(17) Uani 1 1 d . . . H5BA H 1.0064 0.0341 0.5341 0.053 Uiso 1 1 calc R . . H5BB H 1.0094 0.0301 0.4907 0.053 Uiso 1 1 calc R . . C6B C 1.0567(2) 0.02480(18) 0.5171(2) 0.0473(19) Uani 1 1 d . . . H6BA H 1.0547 0.0031 0.5184 0.057 Uiso 1 1 calc R . . H6BB H 1.0680 0.0319 0.5398 0.057 Uiso 1 1 calc R . . C7B C 1.1287(2) 0.02977(18) 0.4893(3) 0.053(2) Uani 1 1 d . . . H7BA H 1.1331 0.0365 0.5147 0.063 Uiso 1 1 calc R . . H7BB H 1.1348 0.0086 0.4876 0.063 Uiso 1 1 calc R . . C8B C 1.1509(3) 0.0484(2) 0.4613(3) 0.062(2) Uani 1 1 d . . . H8BA H 1.1489 0.0392 0.4368 0.074 Uiso 1 1 calc R . . H8BB H 1.1757 0.0475 0.4686 0.074 Uiso 1 1 calc R . . S1C S 0.79552(8) 0.06278(8) 0.17869(9) 0.0817(8) Uani 1 1 d . . . S2C S 0.79766(12) 0.01455(8) 0.24298(12) 0.1032(11) Uani 1 1 d . . . S3C S 0.77764(7) 0.05871(6) 0.30880(9) 0.0752(7) Uani 1 1 d . . . S4C S 0.73507(8) 0.07684(9) 0.23689(11) 0.0945(10) Uani 1 1 d . . . C1C C 0.7959(4) 0.0225(3) 0.1698(5) 0.106(5) Uani 1 1 d . . . H1CA H 0.7839 0.0189 0.1462 0.127 Uiso 1 1 calc R . . H1CB H 0.8204 0.0161 0.1668 0.127 Uiso 1 1 calc R . . C2C C 0.7791(5) 0.0032(3) 0.1986(5) 0.113(5) Uani 1 1 d . . . H2CA H 0.7842 -0.0179 0.1938 0.135 Uiso 1 1 calc R . . H2CB H 0.7535 0.0059 0.1986 0.135 Uiso 1 1 calc R . . C3C C 0.7728(5) 0.0020(6) 0.2746(9) 0.240(18) Uani 1 1 d . . . H3CA H 0.7766 -0.0195 0.2772 0.289 Uiso 1 1 calc R . . H3CB H 0.7481 0.0051 0.2676 0.289 Uiso 1 1 calc R . . C4C C 0.7801(4) 0.0181(3) 0.3145(5) 0.107(5) Uani 1 1 d . . . H4CA H 0.8035 0.0125 0.3236 0.129 Uiso 1 1 calc R . . H4CB H 0.7626 0.0116 0.3326 0.129 Uiso 1 1 calc R . . C5C C 0.7288(3) 0.0645(3) 0.3085(4) 0.085(3) Uani 1 1 d . . . H5CA H 0.7185 0.0520 0.3279 0.102 Uiso 1 1 calc R . . H5CB H 0.7241 0.0853 0.3151 0.102 Uiso 1 1 calc R . . C6C C 0.7107(4) 0.0580(5) 0.2741(5) 0.130(6) Uani 1 1 d . . . H6CA H 0.6864 0.0654 0.2751 0.156 Uiso 1 1 calc R . . H6CB H 0.7101 0.0365 0.2697 0.156 Uiso 1 1 calc R . . C7C C 0.7225(4) 0.0602(5) 0.1976(6) 0.136(6) Uani 1 1 d U . . H7CA H 0.6984 0.0661 0.1911 0.163 Uiso 1 1 calc R . . H7CB H 0.7232 0.0384 0.2004 0.163 Uiso 1 1 calc R . . C8C C 0.7509(4) 0.0712(4) 0.1647(4) 0.101(4) Uani 1 1 d U . . H8CA H 0.7484 0.0926 0.1605 0.121 Uiso 1 1 calc R . . H8CB H 0.7455 0.0609 0.1414 0.121 Uiso 1 1 calc R . . S1D S 0.87388(8) 0.28015(7) 0.03833(7) 0.0731(7) Uani 1 1 d . . . S2D S 0.82480(11) 0.33341(10) 0.06684(12) 0.1147(14) Uani 1 1 d D . . S3D S 0.88810(10) 0.37006(7) 0.10546(11) 0.0959(10) Uani 1 1 d . . . S4D S 0.90160(14) 0.34450(9) 0.02544(11) 0.1123(13) Uani 1 1 d D . . C1D C 0.8269(4) 0.2851(4) 0.0231(4) 0.104(5) Uani 1 1 d . . . H1DA H 0.8241 0.2760 -0.0014 0.125 Uiso 1 1 calc R . . H1DB H 0.8116 0.2743 0.0402 0.125 Uiso 1 1 calc R . . C2D C 0.8148(4) 0.3164(4) 0.0210(4) 0.134(7) Uani 1 1 d D . . H2DA H 0.7894 0.3173 0.0160 0.161 Uiso 1 1 calc R . . H2DB H 0.8272 0.3271 0.0013 0.161 Uiso 1 1 calc R . . C3D C 0.8273(5) 0.3746(4) 0.0618(8) 0.187(11) Uani 1 1 d D . . H3DA H 0.8404 0.3799 0.0394 0.224 Uiso 1 1 calc R . . H3DB H 0.8036 0.3831 0.0600 0.224 Uiso 1 1 calc R . . C4D C 0.8454(5) 0.3863(4) 0.0948(6) 0.140(7) Uani 1 1 d . . . H4DA H 0.8300 0.3833 0.1162 0.168 Uiso 1 1 calc R . . H4DB H 0.8485 0.4078 0.0916 0.168 Uiso 1 1 calc R . . C5D C 0.9168(6) 0.3921(3) 0.0716(5) 0.133(6) Uani 1 1 d U . . H5DA H 0.9022 0.4064 0.0579 0.160 Uiso 1 1 calc R . . H5DB H 0.9348 0.4032 0.0852 0.160 Uiso 1 1 calc R . . C6D C 0.9344(5) 0.3703(4) 0.0445(5) 0.145(7) Uani 1 1 d DU . . H6DA H 0.9528 0.3590 0.0574 0.173 Uiso 1 1 calc R . . H6DB H 0.9456 0.3814 0.0243 0.173 Uiso 1 1 calc R . . C7D C 0.9222(4) 0.3141(3) 0.0008(4) 0.107(4) Uani 1 1 d DU . . H7DA H 0.9299 0.3211 -0.0235 0.128 Uiso 1 1 calc R . . H7DB H 0.9430 0.3075 0.0145 0.128 Uiso 1 1 calc R . . C8D C 0.8990(3) 0.2901(3) -0.0036(3) 0.083(3) Uani 1 1 d U . . H8DA H 0.9125 0.2726 -0.0116 0.100 Uiso 1 1 calc R . . H8DB H 0.8823 0.2949 -0.0234 0.100 Uiso 1 1 calc R . . S1E S 1.21679(6) 0.31410(5) 0.30832(8) 0.0576(5) Uani 1 1 d . . . S2E S 1.20247(8) 0.37491(7) 0.26743(10) 0.0840(9) Uani 1 1 d . . . S3E S 1.13160(6) 0.39157(4) 0.30710(7) 0.0553(5) Uani 1 1 d . . . S4E S 1.19242(9) 0.36795(6) 0.36083(9) 0.0780(8) Uani 1 1 d . . . C1E C 1.2442(3) 0.3267(3) 0.2688(4) 0.083(3) Uani 1 1 d . . . H1EA H 1.2643 0.3381 0.2781 0.099 Uiso 1 1 calc R . . H1EB H 1.2533 0.3092 0.2556 0.099 Uiso 1 1 calc R . . C2E C 1.2220(4) 0.3471(3) 0.2404(4) 0.107(5) Uani 1 1 d . . . H2EA H 1.2040 0.3352 0.2278 0.128 Uiso 1 1 calc R . . H2EB H 1.2376 0.3559 0.2218 0.128 Uiso 1 1 calc R . . C3E C 1.1718(4) 0.3950(4) 0.2427(4) 0.105(4) Uani 1 1 d . . . H3EA H 1.1839 0.4076 0.2246 0.126 Uiso 1 1 calc R . . H3EB H 1.1565 0.3812 0.2291 0.126 Uiso 1 1 calc R . . C4E C 1.1497(3) 0.4140(2) 0.2675(3) 0.071(3) Uani 1 1 d . . . H4EA H 1.1302 0.4226 0.2533 0.086 Uiso 1 1 calc R . . H4EB H 1.1640 0.4304 0.2772 0.086 Uiso 1 1 calc R . . C5E C 1.1476(3) 0.4134(2) 0.3474(3) 0.074(3) Uani 1 1 d . . . H5EA H 1.1444 0.4347 0.3424 0.089 Uiso 1 1 calc R . . H5EB H 1.1334 0.4084 0.3691 0.089 Uiso 1 1 calc R . . C6E C 1.1853(4) 0.4077(3) 0.3559(5) 0.103(4) Uani 1 1 d . . . H6EA H 1.1919 0.4179 0.3788 0.123 Uiso 1 1 calc R . . H6EB H 1.2001 0.4155 0.3358 0.123 Uiso 1 1 calc R . . C7E C 1.2394(3) 0.3609(3) 0.3558(4) 0.091(4) Uani 1 1 d . . . H7EA H 1.2491 0.3726 0.3353 0.109 Uiso 1 1 calc R . . H7EB H 1.2520 0.3662 0.3785 0.109 Uiso 1 1 calc R . . C8E C 1.2426(3) 0.3280(3) 0.3480(4) 0.081(3) Uani 1 1 d . . . H8EA H 1.2353 0.3171 0.3701 0.098 Uiso 1 1 calc R . . H8EB H 1.2675 0.3235 0.3435 0.098 Uiso 1 1 calc R . . S1F S 0.86385(7) 0.36481(6) 0.42394(8) 0.0693(7) Uani 1 1 d D A . S3F S 0.82320(7) 0.27753(6) 0.48422(7) 0.0637(6) Uani 1 1 d D A . C1F C 0.8208(3) 0.3844(3) 0.4196(4) 0.097(4) Uani 1 1 d D . . H1FA H 0.8247 0.4059 0.4223 0.117 Uiso 1 1 calc R A . H1FB H 0.8113 0.3809 0.3948 0.117 Uiso 1 1 calc R . . C2F C 0.7937(3) 0.3745(3) 0.4480(4) 0.089(4) Uani 1 1 d D A . H2FA H 0.7710 0.3842 0.4436 0.107 Uiso 1 1 calc R . . H2FB H 0.8016 0.3793 0.4731 0.107 Uiso 1 1 calc R . . S2F S 0.79003(7) 0.33461(7) 0.44205(8) 0.0710(7) Uani 1 1 d . A . C3F C 0.7681(3) 0.3209(3) 0.4843(3) 0.078(3) Uani 1 1 d D . . H3FA H 0.7778 0.3306 0.5063 0.094 Uiso 1 1 calc R A . H3FB H 0.7427 0.3246 0.4833 0.094 Uiso 1 1 calc R . . C4F C 0.7759(3) 0.2864(2) 0.4848(3) 0.074(3) Uani 1 1 d D A . H4FA H 0.7647 0.2772 0.4632 0.088 Uiso 1 1 calc R . . H4FB H 0.7653 0.2777 0.5070 0.088 Uiso 1 1 calc R . . C5FA C 0.8355(7) 0.2889(4) 0.5326(4) 0.068(5) Uani 0.644(13) 1 d PDU A 3 H5FA H 0.8153 0.2987 0.5443 0.081 Uiso 0.644(13) 1 calc PR A 3 H5FB H 0.8413 0.2711 0.5471 0.081 Uiso 0.644(13) 1 calc PR A 3 C6FA C 0.8668(4) 0.3100(3) 0.5325(4) 0.058(3) Uani 0.644(13) 1 d PDU A 3 H6FA H 0.8877 0.3002 0.5222 0.069 Uiso 0.644(13) 1 calc PR A 3 H6FB H 0.8722 0.3169 0.5576 0.069 Uiso 0.644(13) 1 calc PR A 3 S4FA S 0.85281(14) 0.34172(10) 0.50274(12) 0.0523(13) Uani 0.644(13) 1 d PDU A 3 C7FA C 0.8929(4) 0.3634(3) 0.4945(5) 0.070(4) Uani 0.644(13) 1 d PDU A 3 H7FA H 0.8987 0.3751 0.5166 0.084 Uiso 0.644(13) 1 calc PR A 3 H7FB H 0.9127 0.3499 0.4894 0.084 Uiso 0.644(13) 1 calc PR A 3 C8FA C 0.8875(5) 0.3841(4) 0.4620(4) 0.067(4) Uani 0.644(13) 1 d PDU A 3 H8FA H 0.9104 0.3911 0.4530 0.080 Uiso 0.644(13) 1 calc PR A 3 H8FB H 0.8738 0.4015 0.4699 0.080 Uiso 0.644(13) 1 calc PR A 3 S4FB S 0.8684(4) 0.3334(3) 0.5075(3) 0.091(4) Uani 0.356(13) 1 d PDU A 4 C5FB C 0.8399(14) 0.2830(9) 0.5326(6) 0.078(9) Uani 0.356(13) 1 d PDU A 4 H5FC H 0.8241 0.2725 0.5497 0.093 Uiso 0.356(13) 1 calc PR A 4 H5FD H 0.8632 0.2737 0.5347 0.093 Uiso 0.356(13) 1 calc PR A 4 C6FB C 0.8428(11) 0.3155(8) 0.5449(9) 0.097(8) Uani 0.356(13) 1 d PDU A 4 H6FC H 0.8551 0.3171 0.5686 0.117 Uiso 0.356(13) 1 calc PR A 4 H6FD H 0.8195 0.3246 0.5472 0.117 Uiso 0.356(13) 1 calc PR A 4 C7FB C 0.8560(13) 0.3731(6) 0.5041(12) 0.119(9) Uani 0.356(13) 1 d PDU A 4 H7FC H 0.8305 0.3756 0.5014 0.143 Uiso 0.356(13) 1 calc PR A 4 H7FD H 0.8641 0.3845 0.5257 0.143 Uiso 0.356(13) 1 calc PR A 4 C8FB C 0.8757(14) 0.3821(11) 0.4690(7) 0.109(10) Uani 0.356(13) 1 d PDU A 4 H8FC H 0.9008 0.3782 0.4733 0.131 Uiso 0.356(13) 1 calc PR A 4 H8FD H 0.8732 0.4037 0.4662 0.131 Uiso 0.356(13) 1 calc PR A 4 O1G O 0.8820(3) 0.1349(3) 0.4295(3) 0.155(5) Uani 1 1 d D . . C10G C 0.9014(3) 0.1503(3) 0.4003(3) 0.089(4) Uani 1 1 d D . . C11G C 0.8903(4) 0.1376(3) 0.3646(3) 0.095(4) Uani 1 1 d D . . H11E H 0.8650 0.1409 0.3613 0.114 Uiso 1 1 calc R . . H11F H 0.8946 0.1161 0.3647 0.114 Uiso 1 1 calc R . . C12G C 0.8962(4) 0.1827(3) 0.4010(4) 0.115(5) Uani 1 1 d D . . H12E H 0.9032 0.1906 0.4252 0.138 Uiso 1 1 calc R . . H12F H 0.8712 0.1873 0.3973 0.138 Uiso 1 1 calc R . . C13G C 0.9412(3) 0.1432(3) 0.4054(3) 0.084(3) Uani 1 1 d D . . H13A H 0.9494 0.1516 0.4290 0.101 Uiso 1 1 calc R . . H13B H 0.9445 0.1216 0.4063 0.101 Uiso 1 1 calc R . . C14G C 0.9103(4) 0.1517(3) 0.3319(3) 0.110(5) Uani 1 1 d D . . H14E H 0.9020 0.1438 0.3079 0.132 Uiso 1 1 calc R . . C15G C 0.9050(4) 0.1856(3) 0.3344(4) 0.112(5) Uani 1 1 d D . . H15E H 0.9177 0.1953 0.3141 0.134 Uiso 1 1 calc R . . H15F H 0.8799 0.1903 0.3318 0.134 Uiso 1 1 calc R . . C16G C 0.9182(4) 0.1974(2) 0.3705(5) 0.111(5) Uani 1 1 d D . . H16A H 0.9144 0.2193 0.3712 0.133 Uiso 1 1 calc R . . C17G C 0.9576(4) 0.1909(3) 0.3762(5) 0.116(5) Uani 1 1 d D . . H17E H 0.9653 0.1984 0.4003 0.140 Uiso 1 1 calc R . . H17F H 0.9716 0.2006 0.3569 0.140 Uiso 1 1 calc R . . C18G C 0.9625(3) 0.1560(3) 0.3743(4) 0.105(5) Uani 1 1 d D . . H18E H 0.9876 0.1510 0.3780 0.126 Uiso 1 1 calc R . . C19G C 0.9510(4) 0.1446(4) 0.3385(4) 0.114(5) Uani 1 1 d D . . H19A H 0.9547 0.1230 0.3375 0.137 Uiso 1 1 calc R . . H19B H 0.9650 0.1538 0.3188 0.137 Uiso 1 1 calc R . . O2G O 1.1569(3) 0.1762(4) 0.2903(4) 0.160(5) Uani 1 1 d . . . C20G C 1.1202(4) 0.1819(4) 0.2938(6) 0.120(5) Uani 1 1 d U . . C21G C 1.1042(7) 0.1595(6) 0.2709(8) 0.203(11) Uani 1 1 d U . . H21A H 1.1117 0.1397 0.2788 0.244 Uiso 1 1 calc R . . H21B H 1.1114 0.1624 0.2451 0.244 Uiso 1 1 calc R . . C22G C 1.1056(6) 0.1788(7) 0.3314(6) 0.175(9) Uani 1 1 d U . . H22A H 1.1197 0.1909 0.3486 0.210 Uiso 1 1 calc R . . H22B H 1.1074 0.1580 0.3392 0.210 Uiso 1 1 calc R . . C23G C 1.1122(6) 0.2106(6) 0.2746(9) 0.179(8) Uani 1 1 d U . . H23A H 1.1200 0.2097 0.2488 0.215 Uiso 1 1 calc R . . H23B H 1.1243 0.2272 0.2868 0.215 Uiso 1 1 calc R . . C24G C 1.0581(4) 0.1628(4) 0.2748(6) 0.124(6) Uani 1 1 d U . . H24A H 1.0453 0.1464 0.2624 0.149 Uiso 1 1 calc R . . C25G C 1.0528(6) 0.1632(5) 0.3168(6) 0.146(7) Uani 1 1 d U . . H25A H 1.0281 0.1586 0.3221 0.175 Uiso 1 1 calc R . . H25B H 1.0672 0.1474 0.3278 0.175 Uiso 1 1 calc R . . C26G C 1.0613(6) 0.1902(5) 0.3341(5) 0.142(6) Uani 1 1 d U . . H26A H 1.0523 0.1919 0.3597 0.170 Uiso 1 1 calc R . . C27G C 1.0605(5) 0.2168(4) 0.3143(5) 0.129(5) Uani 1 1 d U . . H27A H 1.0768 0.2308 0.3261 0.155 Uiso 1 1 calc R . . H27B H 1.0368 0.2253 0.3166 0.155 Uiso 1 1 calc R . . C28G C 1.0688(5) 0.2152(5) 0.2768(7) 0.143(6) Uani 1 1 d U . . H28A H 1.0627 0.2344 0.2650 0.172 Uiso 1 1 calc R . . C29G C 1.0532(8) 0.1921(5) 0.2563(7) 0.169(8) Uani 1 1 d U . . H29A H 1.0638 0.1914 0.2316 0.202 Uiso 1 1 calc R . . H29B H 1.0280 0.1961 0.2535 0.202 Uiso 1 1 calc R . . O3G O 0.9052(4) 0.1600(4) 0.1140(3) 0.108(5) Uani 0.685(11) 1 d PD B 1 C30G C 0.9236(4) 0.1665(4) 0.1485(3) 0.071(5) Uani 0.685(11) 1 d PD B 1 C31G C 0.9189(7) 0.1980(4) 0.1584(5) 0.138(11) Uani 0.685(11) 1 d PD B 1 H31A H 0.8937 0.2025 0.1597 0.165 Uiso 0.685(11) 1 calc PR B 1 H31B H 0.9294 0.2105 0.1392 0.165 Uiso 0.685(11) 1 calc PR B 1 C32G C 0.9089(6) 0.1471(5) 0.1772(5) 0.109(9) Uani 0.685(11) 1 d PD B 1 H32A H 0.9111 0.1263 0.1696 0.130 Uiso 0.685(11) 1 calc PR B 1 H32B H 0.8838 0.1515 0.1803 0.130 Uiso 0.685(11) 1 calc PR B 1 C33G C 0.9632(5) 0.1609(6) 0.1436(5) 0.121(10) Uani 0.685(11) 1 d PD B 1 H33A H 0.9672 0.1403 0.1356 0.145 Uiso 0.685(11) 1 calc PR B 1 H33B H 0.9726 0.1742 0.1244 0.145 Uiso 0.685(11) 1 calc PR B 1 C34G C 0.9361(7) 0.2051(4) 0.1958(5) 0.132(11) Uani 0.685(11) 1 d PD B 1 H34A H 0.9324 0.2261 0.2031 0.158 Uiso 0.685(11) 1 calc PR B 1 C35G C 0.9216(5) 0.1833(5) 0.2251(5) 0.114(9) Uani 0.685(11) 1 d PD B 1 H35A H 0.9330 0.1873 0.2490 0.137 Uiso 0.685(11) 1 calc PR B 1 H35B H 0.8962 0.1866 0.2281 0.137 Uiso 0.685(11) 1 calc PR B 1 C36G C 0.9280(5) 0.1517(4) 0.2143(4) 0.087(5) Uani 0.685(11) 1 d PD B 1 H36A H 0.9178 0.1383 0.2332 0.104 Uiso 0.685(11) 1 calc PR B 1 C37G C 0.9673(5) 0.1450(4) 0.2100(6) 0.086(7) Uani 0.685(11) 1 d PD B 1 H37A H 0.9707 0.1243 0.2023 0.103 Uiso 0.685(11) 1 calc PR B 1 H37B H 0.9794 0.1480 0.2336 0.103 Uiso 0.685(11) 1 calc PR B 1 C38G C 0.9824(4) 0.1665(5) 0.1802(4) 0.098(7) Uani 0.685(11) 1 d PD B 1 H38A H 1.0079 0.1627 0.1770 0.118 Uiso 0.685(11) 1 calc PR B 1 C39G C 0.9772(6) 0.1975(6) 0.1912(6) 0.16(2) Uani 0.685(11) 1 d PD B 1 H39A H 0.9874 0.2106 0.1725 0.194 Uiso 0.685(11) 1 calc PR B 1 H39B H 0.9893 0.2011 0.2146 0.194 Uiso 0.685(11) 1 calc PR B 1 O3H O 0.8705(4) 0.1707(6) 0.1518(6) 0.080(8) Uani 0.315(11) 1 d PD B 2 C30H C 0.9073(5) 0.1692(5) 0.1637(6) 0.061(7) Uani 0.315(11) 1 d PDU B 2 C31H C 0.9161(6) 0.1379(5) 0.1707(8) 0.060(9) Uani 0.315(11) 1 d PDU B 2 H31C H 0.9110 0.1262 0.1484 0.071 Uiso 0.315(11) 1 calc PR B 2 H31D H 0.9012 0.1303 0.1907 0.071 Uiso 0.315(11) 1 calc PR B 2 C32H C 0.9304(6) 0.1820(7) 0.1357(6) 0.072(9) Uani 0.315(11) 1 d PDU B 2 H32C H 0.9232 0.2025 0.1308 0.087 Uiso 0.315(11) 1 calc PR B 2 H32D H 0.9279 0.1706 0.1127 0.087 Uiso 0.315(11) 1 calc PR B 2 C33H C 0.9112(6) 0.1871(6) 0.2002(6) 0.067(8) Uani 0.315(11) 1 d PDU B 2 H33C H 0.9057 0.2081 0.1960 0.080 Uiso 0.315(11) 1 calc PR B 2 H33D H 0.8951 0.1793 0.2190 0.080 Uiso 0.315(11) 1 calc PR B 2 C34H C 0.9549(6) 0.1339(5) 0.1812(7) 0.071(8) Uani 0.315(11) 1 d PDU B 2 H34B H 0.9613 0.1127 0.1844 0.085 Uiso 0.315(11) 1 calc PR B 2 C35H C 0.9781(8) 0.1494(5) 0.1522(7) 0.071(9) Uani 0.315(11) 1 d PDU B 2 H35C H 1.0029 0.1476 0.1595 0.085 Uiso 0.315(11) 1 calc PR B 2 H35D H 0.9752 0.1393 0.1284 0.085 Uiso 0.315(11) 1 calc PR B 2 C36H C 0.9692(6) 0.1818(5) 0.1476(7) 0.077(9) Uani 0.315(11) 1 d PDU B 2 H36B H 0.9841 0.1908 0.1282 0.093 Uiso 0.315(11) 1 calc PR B 2 C37H C 0.9752(8) 0.1974(6) 0.1845(8) 0.077(12) Uani 0.315(11) 1 d PDU B 2 H37C H 0.9709 0.2189 0.1820 0.093 Uiso 0.315(11) 1 calc PR B 2 H37D H 0.9995 0.1945 0.1928 0.093 Uiso 0.315(11) 1 calc PR B 2 C38H C 0.9492(6) 0.1837(5) 0.2130(6) 0.070(8) Uani 0.315(11) 1 d PDU B 2 H38B H 0.9519 0.1945 0.2367 0.084 Uiso 0.315(11) 1 calc PR B 2 C39H C 0.9584(9) 0.1523(6) 0.2191(7) 0.065(10) Uani 0.315(11) 1 d PDU B 2 H39C H 0.9427 0.1437 0.2378 0.078 Uiso 0.315(11) 1 calc PR B 2 H39D H 0.9826 0.1509 0.2283 0.078 Uiso 0.315(11) 1 calc PR B 2 O3GW O 0.8342(5) 0.1745(5) 0.1212(5) 0.158(8) Uani 0.685(11) 1 d P B 1 O3HW O 0.8564(9) 0.2058(9) 0.0858(8) 0.118(12) Uani 0.315(11) 1 d P B 2 O4G O 0.9505(12) 0.3546(5) 0.2969(10) 0.195(15) Uani 0.43(3) 1 d PDU C 1 C40G C 0.9589(8) 0.3235(5) 0.2900(7) 0.117(8) Uani 0.43(3) 1 d PDU C 1 C41G C 0.9594(9) 0.3164(6) 0.2506(7) 0.111(9) Uani 0.43(3) 1 d PDU C 1 H41A H 0.9763 0.3295 0.2382 0.133 Uiso 0.43(3) 1 calc PR C 1 H41B H 0.9360 0.3204 0.2402 0.133 Uiso 0.43(3) 1 calc PR C 1 C42G C 0.9932(8) 0.3167(5) 0.3053(9) 0.115(9) Uani 0.43(3) 1 d PDU C 1 H42A H 0.9937 0.3226 0.3314 0.138 Uiso 0.43(3) 1 calc PR C 1 H42B H 1.0112 0.3283 0.2922 0.138 Uiso 0.43(3) 1 calc PR C 1 C43G C 0.9292(8) 0.3048(6) 0.3071(10) 0.135(10) Uani 0.43(3) 1 d PDU C 1 H43A H 0.9272 0.3091 0.3336 0.162 Uiso 0.43(3) 1 calc PR C 1 H43B H 0.9067 0.3097 0.2953 0.162 Uiso 0.43(3) 1 calc PR C 1 C44G C 0.9693(7) 0.2840(6) 0.2424(7) 0.098(8) Uani 0.43(3) 1 d PDU C 1 H44A H 0.9704 0.2799 0.2156 0.118 Uiso 0.43(3) 1 calc PR C 1 C45G C 1.0042(6) 0.2770(7) 0.2617(7) 0.092(8) Uani 0.43(3) 1 d PDU C 1 H45A H 1.0102 0.2560 0.2579 0.111 Uiso 0.43(3) 1 calc PR C 1 H45B H 1.0230 0.2891 0.2508 0.111 Uiso 0.43(3) 1 calc PR C 1 C46G C 1.0021(7) 0.2832(6) 0.3022(7) 0.098(8) Uani 0.43(3) 1 d PDU C 1 H46A H 1.0251 0.2790 0.3141 0.117 Uiso 0.43(3) 1 calc PR C 1 C47G C 0.9726(8) 0.2657(7) 0.3215(7) 0.103(9) Uani 0.43(3) 1 d PDU C 1 H47A H 0.9710 0.2717 0.3475 0.124 Uiso 0.43(3) 1 calc PR C 1 H47B H 0.9778 0.2443 0.3206 0.124 Uiso 0.43(3) 1 calc PR C 1 C48G C 0.9374(7) 0.2721(6) 0.3016(9) 0.110(9) Uani 0.43(3) 1 d PDU C 1 H48A H 0.9185 0.2601 0.3133 0.132 Uiso 0.43(3) 1 calc PR C 1 C49G C 0.9395(7) 0.2642(6) 0.2625(8) 0.109(9) Uani 0.43(3) 1 d PDU C 1 H49A H 0.9167 0.2677 0.2506 0.130 Uiso 0.43(3) 1 calc PR C 1 H49B H 0.9453 0.2430 0.2600 0.130 Uiso 0.43(3) 1 calc PR C 1 O4H O 0.9572(13) 0.3600(6) 0.2727(14) 0.33(3) Uani 0.57(3) 1 d PDU C 2 C40H C 0.9602(9) 0.3277(6) 0.2770(9) 0.177(13) Uani 0.57(3) 1 d PDU C 2 C41H C 0.9979(8) 0.3212(6) 0.2759(13) 0.183(14) Uani 0.57(3) 1 d PDU C 2 H41C H 1.0099 0.3328 0.2952 0.219 Uiso 0.57(3) 1 calc PR C 2 H41D H 1.0075 0.3274 0.2519 0.219 Uiso 0.57(3) 1 calc PR C 2 C42H C 0.9431(9) 0.3182(7) 0.3106(8) 0.156(12) Uani 0.57(3) 1 d PDU C 2 H42C H 0.9180 0.3235 0.3095 0.187 Uiso 0.57(3) 1 calc PR C 2 H42D H 0.9535 0.3287 0.3317 0.187 Uiso 0.57(3) 1 calc PR C 2 C43H C 0.9427(11) 0.3116(8) 0.2442(9) 0.208(16) Uani 0.57(3) 1 d PDU C 2 H43C H 0.9174 0.3159 0.2439 0.249 Uiso 0.57(3) 1 calc PR C 2 H43D H 0.9529 0.3186 0.2209 0.249 Uiso 0.57(3) 1 calc PR C 2 C44H C 1.0052(7) 0.2880(7) 0.2819(11) 0.174(13) Uani 0.57(3) 1 d PDU C 2 H44B H 1.0307 0.2835 0.2832 0.209 Uiso 0.57(3) 1 calc PR C 2 C45H C 0.9854(9) 0.2787(8) 0.3172(8) 0.173(13) Uani 0.57(3) 1 d PDU C 2 H45C H 0.9893 0.2574 0.3213 0.208 Uiso 0.57(3) 1 calc PR C 2 H45D H 0.9956 0.2895 0.3382 0.208 Uiso 0.57(3) 1 calc PR C 2 C46H C 0.9469(9) 0.2844(7) 0.3162(8) 0.166(12) Uani 0.57(3) 1 d PDU C 2 H46B H 0.9359 0.2784 0.3398 0.199 Uiso 0.57(3) 1 calc PR C 2 C47H C 0.9306(9) 0.2670(8) 0.2841(11) 0.210(16) Uani 0.57(3) 1 d PDU C 2 H47C H 0.9051 0.2704 0.2830 0.252 Uiso 0.57(3) 1 calc PR C 2 H47D H 0.9349 0.2456 0.2871 0.252 Uiso 0.57(3) 1 calc PR C 2 C48H C 0.9486(10) 0.2787(8) 0.2483(9) 0.206(14) Uani 0.57(3) 1 d PDU C 2 H48B H 0.9376 0.2686 0.2269 0.247 Uiso 0.57(3) 1 calc PR C 2 C49H C 0.9863(10) 0.2715(8) 0.2482(9) 0.183(14) Uani 0.57(3) 1 d PDU C 2 H49C H 0.9969 0.2780 0.2248 0.220 Uiso 0.57(3) 1 calc PR C 2 H49D H 0.9896 0.2500 0.2504 0.220 Uiso 0.57(3) 1 calc PR C 2 N1Q N 1.1263(4) 0.0177(2) 0.1916(3) 0.097(4) Uani 1 1 d . . . C2Q C 1.1214(5) 0.0245(3) 0.2264(4) 0.101(4) Uani 1 1 d . . . H2QA H 1.1406 0.0339 0.2380 0.121 Uiso 1 1 calc R . . C3Q C 1.0923(4) 0.0199(3) 0.2486(3) 0.090(4) Uani 1 1 d . . . H3QA H 1.0924 0.0243 0.2740 0.108 Uiso 1 1 calc R . . C4Q C 1.0625(4) 0.0083(2) 0.2309(3) 0.074(3) Uani 1 1 d . . . C5Q C 1.0655(4) 0.0018(2) 0.1935(3) 0.087(4) Uani 1 1 d . . . H5QA H 1.0461 -0.0060 0.1805 0.104 Uiso 1 1 calc R . . C6Q C 1.0965(5) 0.0066(3) 0.1755(4) 0.102(5) Uani 1 1 d . . . H6QA H 1.0975 0.0019 0.1502 0.123 Uiso 1 1 calc R . . N7Q N 1.0000 0.0000 0.4253(4) 0.106(7) Uani 1 2 d S . . C8Q C 1.0297(5) -0.0014(2) 0.4058(3) 0.099(5) Uani 1 1 d . . . H8QA H 1.0511 -0.0022 0.4188 0.118 Uiso 1 1 calc R . . C9Q C 1.0310(4) -0.0016(2) 0.3680(3) 0.084(4) Uani 1 1 d . . . H9QA H 1.0527 -0.0029 0.3556 0.100 Uiso 1 1 calc R . . C10Q C 1.0000 0.0000 0.3483(4) 0.084(6) Uani 1 2 d S . . C11Q C 1.0000 0.0000 0.3063(4) 0.077(4) Uani 1 2 d S . . N12Q N 1.0306(3) 0.00434(17) 0.2889(2) 0.079(3) Uani 1 1 d . . . C13Q C 1.0299(4) 0.0039(2) 0.2514(3) 0.082(4) Uani 1 1 d . . . N14Q N 1.0000 0.0000 0.2313(3) 0.083(4) Uani 1 2 d S . . N1R N 0.7805(5) 0.3558(4) 0.1627(6) 0.239(13) Uani 1 1 d GU . . C2R C 0.7638(4) 0.3321(5) 0.1444(4) 0.222(12) Uani 1 1 d GU . . H2RA H 0.7580 0.3338 0.1193 0.266 Uiso 1 1 calc R . . C3R C 0.7559(3) 0.3058(4) 0.1637(5) 0.180(8) Uani 1 1 d GU . . H3RA H 0.7447 0.2899 0.1515 0.217 Uiso 1 1 calc R . . C4R C 0.7646(3) 0.3032(4) 0.2013(5) 0.166(8) Uani 1 1 d GU . . C5R C 0.7813(4) 0.3269(5) 0.2196(4) 0.179(8) Uani 1 1 d GU . . H5RA H 0.7872 0.3251 0.2447 0.214 Uiso 1 1 calc R . . C6R C 0.7893(5) 0.3532(4) 0.2003(6) 0.243(12) Uani 1 1 d GU . . H6RA H 0.8004 0.3690 0.2126 0.291 Uiso 1 1 calc R . . N7R N 0.7500 0.2500 0.3981(7) 0.142(7) Uani 1 2 d SU . . C8R C 0.7487(4) 0.2765(5) 0.3789(6) 0.126(5) Uani 1 1 d U . . H8RA H 0.7476 0.2944 0.3921 0.152 Uiso 1 1 calc R . . C9R C 0.7490(4) 0.2774(5) 0.3406(6) 0.140(5) Uani 1 1 d U . . H9RA H 0.7485 0.2959 0.3284 0.167 Uiso 1 1 calc R . . C10R C 0.7500 0.2500 0.3193(7) 0.119(6) Uani 1 2 d SU . . C11R C 0.7500 0.2500 0.2732(8) 0.130(10) Uani 1 2 d S . . N12R N 0.7570(3) 0.2773(4) 0.2593(6) 0.150(7) Uani 1 1 d . . . C13R C 0.7554(4) 0.2738(5) 0.2197(5) 0.123(7) Uani 1 1 d . . . N14R N 0.7500 0.2500 0.2001(6) 0.121(7) Uani 1 2 d S . . N1N N 0.9399(3) 0.2064(3) 0.0380(3) 0.105(4) Uani 1 1 d D . . O1N O 0.9398(4) 0.2310(2) 0.0185(3) 0.120(4) Uani 1 1 d D . . O2N O 0.9139(4) 0.1871(3) 0.0366(4) 0.141(5) Uani 1 1 d D . . O3N O 0.9670(4) 0.2013(2) 0.0567(3) 0.142(5) Uani 1 1 d D . . N2N N 0.9197(3) 0.0549(2) 0.4426(2) 0.067(2) Uani 1 1 d . . . O4N O 0.8963(2) 0.04053(18) 0.45911(19) 0.077(2) Uani 1 1 d . . . O5N O 0.9162(4) 0.0635(3) 0.4099(3) 0.139(5) Uani 1 1 d . . . O6N O 0.94852(19) 0.0604(2) 0.4570(2) 0.082(2) Uani 1 1 d . . . N3N N 0.8468(4) 0.2037(4) 0.5263(5) 0.079(5) Uani 0.554(17) 1 d PDU D 1 O7N O 0.8130(4) 0.2035(5) 0.5205(6) 0.101(6) Uani 0.554(17) 1 d PDU D 1 O8N O 0.8661(4) 0.2055(5) 0.4970(4) 0.092(5) Uani 0.554(17) 1 d PDU D 1 O9N O 0.8601(5) 0.2024(6) 0.5577(5) 0.066(4) Uani 0.554(17) 1 d PDU D 1 O3WN O 0.8050(7) 0.2083(5) 0.4390(9) 0.115(9) Uani 0.554(17) 1 d P D 1 N3M N 0.8346(5) 0.1994(7) 0.4725(7) 0.120(10) Uani 0.446(17) 1 d PDU D 2 O7M O 0.8235(6) 0.1860(6) 0.5026(7) 0.112(9) Uani 0.446(17) 1 d PDU D 2 O8M O 0.8655(6) 0.2118(8) 0.4740(12) 0.160(13) Uani 0.446(17) 1 d PDU D 2 O9M O 0.8182(9) 0.2000(11) 0.4430(8) 0.151(16) Uani 0.446(17) 1 d PDU D 2 O3WM O 0.8575(13) 0.2052(11) 0.5685(9) 0.139(18) Uani 0.446(17) 1 d P D 2 N4N N 0.8598(3) 0.0521(3) 0.1015(3) 0.085(3) Uani 1 1 d . . . O10N O 0.8739(2) 0.0687(2) 0.1254(3) 0.102(3) Uani 1 1 d . . . O11N O 0.8307(3) 0.0619(3) 0.0853(3) 0.116(3) Uani 1 1 d . . . O12N O 0.8756(3) 0.02851(17) 0.0912(2) 0.086(2) Uani 1 1 d . . . N5N N 1.1436(5) 0.3642(5) 0.4421(4) 0.149(7) Uani 1 1 d DU . . O13N O 1.1735(5) 0.3720(5) 0.4574(4) 0.192(7) Uani 1 1 d DU . . O14N O 1.1224(7) 0.3854(6) 0.4334(6) 0.305(16) Uani 1 1 d DU . . O15N O 1.1365(5) 0.3380(4) 0.4354(3) 0.195(8) Uani 1 1 d DU . . N6N N 0.7525(5) 0.1384(5) 0.3544(5) 0.108(7) Uani 0.50 1 d PDU . . O16N O 0.7479(6) 0.1140(4) 0.3723(5) 0.126(6) Uani 0.50 1 d PDU . . O17N O 0.7803(5) 0.1528(7) 0.3647(6) 0.182(12) Uani 0.50 1 d PDU . . O18N O 0.7318(5) 0.1485(5) 0.3305(5) 0.109(6) Uani 0.50 1 d PDU . . N7N N 1.0000 0.0000 0.1026(3) 0.066(3) Uani 1 2 d SDU . . O19N O 0.9962(4) 0.0304(3) 0.1037(5) 0.068(3) Uani 0.50 1 d PDU . . O20N O 1.0346(3) -0.0049(3) 0.0978(4) 0.070(3) Uani 0.50 1 d PDU . . O21N O 0.9812(6) -0.0198(5) 0.1033(5) 0.107(6) Uani 0.50 1 d PDU . . N8N N 0.8619(9) 0.3794(7) 0.2222(11) 0.233(16) Uani 0.50 1 d PDU . . O22N O 0.8629(8) 0.3598(6) 0.2501(9) 0.190(13) Uani 0.50 1 d PDU . . O23N O 0.8892(10) 0.3761(8) 0.2011(10) 0.233(16) Uani 0.50 1 d PDU . . O24N O 0.8531(9) 0.4060(7) 0.2229(14) 0.266(19) Uani 0.50 1 d PDU . . N9N N 1.2118(8) 0.0874(5) 0.2213(6) 0.154(10) Uani 0.50 1 d PDU . . O25N O 1.1837(8) 0.1001(7) 0.2356(6) 0.194(11) Uani 0.50 1 d PDU . . O26N O 1.2195(11) 0.0626(5) 0.2364(8) 0.211(14) Uani 0.50 1 d PDU . . O27N O 1.2337(5) 0.0970(4) 0.1990(7) 0.136(8) Uani 0.50 1 d PDU . . O101 O 0.9473(2) 0.06327(18) 0.1385(2) 0.078(2) Uani 1 1 d U . . O102 O 0.9851(3) 0.15560(18) 0.5407(2) 0.095(3) Uani 1 1 d U . . O103 O 0.9380(3) 0.1901(2) 0.5018(3) 0.118(3) Uani 1 1 d U . . O104 O 0.8094(4) 0.1482(4) 0.4316(5) 0.180(6) Uani 1 1 d U . . O105 O 0.8296(4) 0.3773(3) 0.3222(4) 0.170(6) Uani 1 1 d U . . O106 O 1.1753(3) 0.1531(3) 0.4120(4) 0.155(5) Uani 1 1 d U . . O107 O 1.1770(5) 0.0570(5) -0.0281(5) 0.221(9) Uani 1 1 d U . . O108 O 1.0890(5) 0.2491(3) 0.0625(6) 0.224(10) Uani 1 1 d U . . O109 O 0.8530(4) 0.0424(6) 0.3743(3) 0.244(12) Uani 1 1 d U . . O110 O 1.1491(6) 0.0501(7) 0.3644(6) 0.122(8) Uani 0.50 1 d PU . . O111 O 0.7946(4) 0.0288(5) 0.0405(5) 0.209(8) Uani 1 1 d U . . O112 O 0.9793(5) 0.2386(4) 0.5322(4) 0.079(4) Uani 0.50 1 d PU . . O113 O 1.1831(5) 0.1309(5) 0.3276(9) 0.292(15) Uani 1 1 d U . . O115 O 0.7908(4) 0.1133(4) 0.4833(6) 0.202(8) Uani 1 1 d U . . O116 O 1.3090(5) 0.0227(4) 0.3080(6) 0.225(9) Uani 1 1 d U . . O117 O 1.1964(3) 0.2309(3) 0.3026(9) 0.269(13) Uani 1 1 d U . . O118 O 1.2147(4) 0.2482(4) 0.3745(8) 0.251(12) Uani 1 1 d U . . O119 O 1.2035(5) 0.3089(5) 0.4305(4) 0.201(7) Uani 1 1 d U . . O121 O 0.7313(6) 0.1114(6) 0.5405(6) 0.281(15) Uani 1 1 d U . . O122 O 1.1415(5) 0.0869(5) 0.2938(9) 0.124(8) Uani 0.50 1 d PU . . O123 O 0.9540(6) 0.3781(4) 0.3907(9) 0.315(17) Uani 1 1 d U . . O124 O 1.3125(6) 0.0142(5) 0.2297(7) 0.255(12) Uani 1 1 d U . . O125 O 1.1486(4) 0.2060(6) 0.5015(7) 0.260(13) Uani 1 1 d U . . O126 O 0.7846(7) 0.0725(9) 0.4026(4) 0.188(15) Uani 0.50 1 d PU . . O127 O 1.2385(5) 0.1520(7) 0.4548(5) 0.260(12) Uani 1 1 d U . . O128 O 1.1696(5) 0.2129(6) 0.3998(10) 0.286(14) Uani 1 1 d U . . O129 O 1.2408(6) 0.0625(5) 0.3195(8) 0.295(15) Uani 1 1 d U . . O130 O 0.7746(8) 0.1582(8) 0.0273(7) 0.35(2) Uani 1 1 d U . . O132 O 1.2644(7) 0.0082(5) 0.1172(10) 0.324(16) Uani 1 1 d U . . O133 O 0.8595(6) 0.4318(6) 0.3470(7) 0.266(12) Uani 1 1 d U . . O135 O 1.1204(6) 0.2910(6) 0.1206(6) 0.265(12) Uani 1 1 d U . . O137 O 1.2096(9) 0.0196(6) 0.0062(8) 0.332(17) Uani 1 1 d U . . O141 O 1.2156(7) 0.2492(6) 0.2396(12) 0.189(13) Uani 0.50 1 d PU . . O142 O 0.8713(9) 0.4339(10) 0.1631(13) 0.23(2) Uani 0.50 1 d PU . . O143 O 1.1370(9) 0.0266(10) 0.3326(10) 0.183(10) Uani 0.50 1 d PU . . O145 O 0.9194(7) 0.4302(4) 0.3884(8) 0.269(13) Uani 1 1 d U . . O146 O 1.1281(10) 0.4805(6) 0.4100(8) 0.165(11) Uani 0.50 1 d PU . . O147 O 1.2534(7) 0.0480(6) 0.0706(10) 0.317(16) Uani 1 1 d U . . O148 O 1.2383(9) 0.0885(7) 0.4461(9) 0.348(19) Uani 1 1 d U . . O150 O 1.0880(13) 0.3949(7) 0.1965(13) 0.23(2) Uani 0.50 1 d PU . . O151 O 1.1797(5) 0.1569(5) 0.2139(6) 0.215(10) Uani 1 1 d U . . O152 O 1.2088(10) 0.1782(11) 0.1756(8) 0.224(19) Uani 0.50 1 d PU . . O153 O 0.7312(6) 0.3773(5) 0.0720(9) 0.263(12) Uani 1 1 d U . . O114 O 0.8211(6) 0.1208(3) 0.1263(3) 0.203(9) Uani 1 1 d U . . O149 O 1.2198(7) 0.0560(11) 0.3903(9) 0.233(19) Uani 0.50 1 d PU . . O154 O 0.7995(11) 0.2266(6) 0.0850(9) 0.180(11) Uani 0.50 1 d PU . . O155 O 0.7611(16) 0.2396(8) 0.0794(11) 0.130(12) Uani 0.25 1 d PU . . O156 O 0.7721(11) 0.4399(8) 0.0614(11) 0.215(16) Uani 0.50 1 d PU . . O157 O 0.7543(9) 0.4250(7) 0.0267(13) 0.185(13) Uani 0.50 1 d PU . . O158 O 1.0282(13) 0.3722(5) 0.1865(11) 0.24(2) Uani 0.50 1 d PU . . O159 O 0.9877(9) 0.3052(8) 0.5215(9) 0.23(2) Uani 0.50 1 d PU . . O161 O 0.7615(11) 0.2996(17) 0.5802(10) 0.30(3) Uani 0.50 1 d PU . . O162 O 1.1489(8) 0.0251(10) 0.3646(10) 0.172(11) Uani 0.50 1 d PU . . O163 O 0.8035(15) 0.2082(11) 0.0509(15) 0.26(2) Uani 0.50 1 d PU . . O164 O 1.2817(11) 0.0160(17) -0.0219(10) 0.31(3) Uani 0.50 1 d PU . . O165 O 1.0938(17) 0.3470(10) 0.1267(12) 0.28(3) Uani 0.50 1 d PU . . O166 O 1.1817(9) 0.2623(13) 0.1439(11) 0.25(2) Uani 0.50 1 d PU . . O167 O 0.7865(8) 0.3521(10) 0.5762(6) 0.188(15) Uani 0.50 1 d PU . . O169 O 0.6809(9) 0.0161(13) 0.3722(15) 0.32(3) Uani 0.50 1 d PU . . O170 O 1.2877(14) 0.0600(11) 0.1759(9) 0.26(2) Uani 0.50 1 d PU . . O171 O 0.7533(13) 0.2329(11) 0.0499(15) 0.136(14) Uani 0.25 1 d PU . . O172 O 0.8160(10) 0.4668(6) 0.1071(9) 0.176(12) Uani 0.50 1 d PU . . O173 O 1.1881(10) 0.2254(11) 0.1169(11) 0.26(2) Uani 0.50 1 d PU . . O175 O 1.1629(8) 0.3425(7) 0.1662(9) 0.166(11) Uani 0.50 1 d PU . . O176 O 0.9870(10) 0.3652(10) 0.4792(10) 0.222(18) Uani 0.50 1 d PU . . O177 O 0.8001(9) 0.0181(10) 0.4198(10) 0.219(17) Uani 0.50 1 d PU . . O178 O 0.7477(12) 0.2329(11) -0.0237(14) 0.26(2) Uani 0.50 1 d PU . . O179 O 0.9179(17) 0.4622(11) 0.4550(18) 0.34(3) Uani 0.50 1 d PU . . O180 O 0.965(2) 0.4496(14) 0.272(2) 0.41(4) Uani 0.50 1 d PU . . O181 O 1.0537(12) 0.3886(10) 0.257(2) 0.36(3) Uani 0.50 1 d PU . . O182 O 1.0200(11) 0.3732(9) 0.365(2) 0.33(3) Uani 0.50 1 d PU . . O183 O 0.8789(12) 0.4354(9) 0.0121(12) 0.24(2) Uani 0.50 1 d PU . . O184 O 1.037(2) 0.3685(13) 0.4246(19) 0.40(4) Uani 0.50 1 d PU . . O185 O 0.8911(9) 0.4628(9) 0.2822(9) 0.193(15) Uani 0.50 1 d PU . . O186 O 0.9741(12) 0.3886(7) 0.1561(18) 0.32(3) Uani 0.50 1 d PU . . O188 O 0.7630(17) 0.3171(11) 0.639(2) 0.33(3) Uani 0.50 1 d PU . . O190 O 1.1352(9) 0.0619(11) 0.3131(13) 0.203(12) Uani 0.50 1 d PU . . O191 O 1.2500 0.2500 0.246(2) 0.22(2) Uani 0.50 2 d SPU . . O193 O 1.1803(16) 0.2182(11) 0.204(2) 0.32(3) Uani 0.50 1 d PU . . O194 O 1.1759(14) 0.2443(11) 0.4429(13) 0.28(3) Uani 0.50 1 d PU . . O196 O 0.8492(17) 0.4462(14) -0.0568(18) 0.36(3) Uani 0.50 1 d PU . . O197 O 1.3681(13) -0.0212(10) 0.2256(16) 0.26(2) Uani 0.50 1 d PU . . O200 O 1.2287(17) 0.2302(11) 0.0764(16) 0.31(3) Uani 0.50 1 d PU . . O201 O 1.3338(17) 0.0418(15) -0.0046(14) 0.33(3) Uani 0.50 1 d PU . . 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 Ru1 0.0362(3) 0.0396(3) 0.0272(2) -0.0037(2) 0.0029(2) -0.0022(2) Ru2 0.0420(3) 0.0378(3) 0.0290(2) 0.0051(2) 0.0060(2) 0.0023(2) Ru3 0.0508(4) 0.0727(5) 0.0810(6) -0.0191(4) 0.0109(4) -0.0151(4) Ru4 0.0779(6) 0.0785(6) 0.0615(5) 0.0160(4) 0.0004(4) 0.0354(5) Ru5 0.0500(4) 0.0346(3) 0.0548(4) -0.0002(3) 0.0044(3) -0.0115(3) Ru6 0.0509(4) 0.0511(4) 0.0649(4) -0.0083(3) 0.0134(3) 0.0045(3) N1L 0.043(3) 0.034(3) 0.028(3) 0.004(2) 0.005(2) -0.003(3) C2L 0.029(4) 0.057(5) 0.034(4) 0.001(3) -0.001(3) 0.000(3) C3L 0.054(5) 0.064(5) 0.022(3) -0.002(3) 0.002(3) 0.009(4) C4L 0.039(4) 0.033(3) 0.034(4) -0.004(3) 0.006(3) 0.000(3) C5L 0.046(4) 0.051(4) 0.030(4) -0.004(3) 0.005(3) -0.008(3) C6L 0.038(4) 0.050(4) 0.031(4) -0.002(3) 0.008(3) -0.014(3) N7L 0.047(4) 0.037(3) 0.034(3) 0.003(2) 0.010(3) 0.000(3) C8L 0.054(5) 0.047(4) 0.022(3) 0.002(3) 0.012(3) -0.007(3) C9L 0.056(5) 0.041(4) 0.030(4) -0.005(3) 0.007(3) -0.006(3) C10L 0.051(4) 0.033(3) 0.031(3) 0.007(3) 0.016(3) 0.001(3) C11L 0.051(5) 0.048(4) 0.029(4) 0.004(3) 0.012(3) 0.003(3) C12L 0.043(4) 0.050(4) 0.034(4) 0.002(3) 0.010(3) 0.000(3) N13L 0.052(4) 0.077(5) 0.061(5) -0.016(4) 0.017(4) -0.015(4) C14L 0.049(5) 0.057(5) 0.066(6) -0.014(4) -0.004(4) -0.006(4) C15L 0.043(4) 0.056(5) 0.051(5) -0.006(4) 0.003(4) -0.006(4) C16L 0.050(4) 0.039(4) 0.050(4) -0.012(3) 0.017(4) -0.010(3) C17L 0.060(6) 0.074(6) 0.055(5) -0.018(5) 0.006(4) -0.006(5) C18L 0.056(6) 0.088(7) 0.063(6) -0.012(5) 0.023(5) -0.018(5) C19L 0.050(4) 0.033(3) 0.033(4) -0.001(3) 0.004(3) 0.003(3) N20L 0.052(4) 0.034(3) 0.027(3) 0.002(2) 0.004(3) 0.001(3) C21L 0.049(4) 0.036(3) 0.024(3) -0.002(3) 0.007(3) -0.001(3) N22L 0.061(4) 0.034(3) 0.028(3) -0.005(2) 0.010(3) -0.004(3) C23L 0.050(4) 0.034(4) 0.033(4) -0.008(3) 0.013(3) -0.006(3) N24L 0.050(4) 0.047(4) 0.030(3) -0.011(3) 0.006(3) 0.000(3) N1M 0.039(3) 0.041(3) 0.033(3) 0.000(2) -0.006(2) 0.000(3) C2M 0.048(4) 0.054(4) 0.036(4) -0.005(4) -0.003(4) -0.005(3) C3M 0.037(4) 0.040(4) 0.044(4) -0.002(3) -0.008(3) 0.002(3) C4M 0.049(4) 0.042(4) 0.037(4) -0.004(3) 0.006(3) 0.000(3) C5M 0.049(5) 0.048(4) 0.039(4) -0.009(3) -0.005(3) 0.000(3) C6M 0.046(4) 0.044(4) 0.048(4) -0.006(3) -0.008(3) 0.003(3) N7M 0.058(4) 0.055(4) 0.067(5) 0.004(4) -0.002(4) 0.023(4) C8M 0.071(7) 0.059(6) 0.080(7) -0.004(5) 0.007(6) 0.008(5) C9M 0.058(6) 0.056(5) 0.076(6) -0.015(5) -0.006(5) 0.006(4) C10M 0.052(5) 0.049(4) 0.049(5) 0.000(4) 0.008(4) 0.007(4) C11M 0.062(5) 0.045(4) 0.063(5) -0.009(4) -0.005(5) 0.008(4) C12M 0.077(7) 0.062(6) 0.072(6) -0.013(5) -0.014(5) 0.020(5) N13M 0.045(4) 0.037(3) 0.044(3) -0.001(3) 0.005(3) -0.010(3) C14M 0.064(5) 0.035(4) 0.059(5) -0.015(4) 0.000(4) 0.006(4) C15M 0.066(5) 0.036(4) 0.055(5) -0.010(4) -0.004(4) 0.009(4) C16M 0.055(5) 0.043(4) 0.044(4) 0.000(3) -0.001(4) -0.016(4) C17M 0.053(5) 0.048(5) 0.068(6) -0.008(4) -0.001(4) 0.004(4) C18M 0.057(5) 0.039(4) 0.071(6) -0.012(4) -0.002(4) 0.005(4) C19M 0.038(4) 0.039(4) 0.039(4) -0.002(3) 0.006(3) -0.001(3) N20M 0.053(4) 0.050(4) 0.044(4) 0.001(3) 0.007(3) -0.001(3) C21M 0.054(5) 0.039(4) 0.047(4) 0.006(3) 0.007(4) 0.004(3) N22M 0.057(4) 0.043(4) 0.052(4) -0.009(3) 0.000(3) -0.004(3) C23M 0.050(5) 0.034(4) 0.045(4) 0.005(3) 0.010(3) -0.002(3) N24M 0.053(4) 0.040(3) 0.038(3) 0.001(3) 0.006(3) -0.002(3) N1O 0.053(4) 0.046(4) 0.044(4) -0.002(3) 0.004(3) 0.000(3) C2O 0.057(5) 0.048(5) 0.056(5) 0.007(4) 0.013(4) -0.005(4) C3O 0.058(5) 0.029(4) 0.061(5) 0.007(3) 0.016(4) -0.002(3) C4O 0.047(4) 0.037(4) 0.057(5) -0.003(3) 0.002(4) 0.006(3) C5O 0.060(5) 0.043(5) 0.077(6) 0.012(4) 0.013(5) -0.001(4) C6O 0.070(6) 0.055(6) 0.095(8) 0.013(5) 0.024(6) 0.010(5) N7O 0.044(3) 0.033(3) 0.036(3) 0.009(2) 0.010(2) 0.002(2) C8O 0.048(4) 0.044(4) 0.044(4) 0.006(3) 0.011(3) 0.007(3) C9O 0.039(4) 0.045(4) 0.052(5) 0.014(3) 0.004(3) -0.007(3) C10O 0.049(4) 0.041(4) 0.029(3) 0.009(3) 0.005(3) 0.007(3) C11O 0.039(4) 0.043(4) 0.045(4) 0.005(3) 0.011(3) 0.001(3) C12O 0.037(4) 0.051(4) 0.035(4) 0.002(3) 0.013(3) 0.000(3) N13O 0.042(4) 0.038(3) 0.056(4) 0.002(3) -0.001(3) -0.001(3) C14O 0.058(6) 0.053(5) 0.084(7) 0.028(5) 0.014(5) 0.003(4) C15O 0.056(5) 0.048(5) 0.103(8) 0.023(5) 0.021(5) 0.019(4) C16O 0.051(5) 0.038(4) 0.047(4) 0.005(3) 0.005(4) -0.003(3) C17O 0.052(5) 0.042(4) 0.066(5) 0.010(4) 0.010(4) 0.002(4) C18O 0.048(5) 0.041(4) 0.072(6) 0.006(4) 0.010(4) 0.002(4) C19O 0.052(4) 0.037(4) 0.042(4) 0.006(3) 0.003(3) 0.001(3) N20O 0.051(4) 0.036(3) 0.037(3) -0.001(2) 0.007(3) -0.003(3) C21O 0.050(4) 0.037(4) 0.039(4) 0.002(3) 0.002(3) 0.003(3) N22O 0.039(3) 0.039(3) 0.053(4) 0.012(3) 0.003(3) 0.001(3) C23O 0.043(4) 0.045(4) 0.048(4) 0.000(3) 0.005(3) 0.000(3) N24O 0.047(4) 0.046(4) 0.050(4) 0.002(3) 0.003(3) 0.000(3) N1P 0.052(4) 0.041(4) 0.069(5) -0.001(3) 0.012(3) 0.005(3) C2P 0.062(6) 0.050(5) 0.065(6) 0.009(4) 0.019(5) 0.006(4) C3P 0.063(6) 0.065(6) 0.060(6) 0.005(5) 0.016(5) 0.004(5) C4P 0.042(4) 0.055(5) 0.058(5) 0.001(4) -0.002(4) -0.001(4) C5P 0.052(5) 0.047(5) 0.066(6) -0.012(4) 0.001(4) 0.002(4) C6P 0.047(5) 0.069(6) 0.059(5) 0.002(4) 0.003(4) -0.001(4) N7P 0.053(4) 0.068(5) 0.058(5) 0.005(4) 0.003(4) 0.015(4) C8P 0.086(8) 0.092(9) 0.060(6) -0.010(6) 0.002(6) 0.004(6) C9P 0.081(7) 0.069(7) 0.066(6) -0.003(5) 0.008(5) 0.007(5) C10P 0.059(5) 0.060(6) 0.065(6) 0.007(5) 0.006(5) 0.014(4) C11P 0.108(9) 0.075(7) 0.062(6) -0.001(5) 0.011(6) 0.013(7) C12P 0.095(8) 0.061(6) 0.071(7) 0.003(5) 0.017(6) 0.020(6) N13P 0.052(4) 0.071(5) 0.062(5) -0.016(4) 0.011(4) -0.009(4) C14P 0.088(8) 0.065(6) 0.071(7) -0.006(5) 0.005(6) -0.013(6) C15P 0.103(9) 0.066(7) 0.066(7) -0.019(5) 0.007(6) -0.004(6) C16P 0.042(5) 0.086(7) 0.054(5) -0.007(5) 0.009(4) -0.006(4) C17P 0.061(6) 0.088(7) 0.049(5) -0.009(5) 0.011(4) -0.005(5) C18P 0.058(5) 0.077(7) 0.047(5) -0.011(4) 0.013(4) -0.013(5) C19P 0.047(5) 0.063(6) 0.068(6) 0.001(5) 0.004(4) 0.003(4) N20P 0.061(5) 0.067(5) 0.057(5) -0.009(4) 0.001(4) 0.014(4) C21P 0.053(5) 0.071(7) 0.070(6) -0.001(5) 0.004(5) 0.011(5) N22P 0.057(4) 0.071(5) 0.057(5) 0.007(4) 0.006(4) 0.010(4) C23P 0.033(4) 0.070(6) 0.067(6) -0.006(5) -0.001(4) 0.013(4) N24P 0.054(4) 0.064(5) 0.056(4) -0.005(4) -0.002(3) 0.009(4) S1A 0.0472(10) 0.0422(10) 0.0282(8) -0.0032(7) -0.0007(7) -0.0037(8) S2A 0.0536(12) 0.0653(13) 0.0391(10) -0.0006(9) 0.0093(9) -0.0137(10) S3A 0.0376(9) 0.0490(10) 0.0439(10) -0.0031(8) -0.0007(8) 0.0023(8) S4A 0.0567(11) 0.0378(9) 0.0393(10) -0.0041(7) 0.0009(8) 0.0014(8) C1A 0.064(5) 0.054(5) 0.032(4) 0.001(3) 0.002(4) -0.008(4) C2A 0.075(6) 0.061(5) 0.034(4) 0.010(4) -0.005(4) -0.020(5) C3A 0.057(5) 0.075(6) 0.048(5) 0.003(4) 0.005(4) -0.019(5) C4A 0.047(5) 0.064(5) 0.065(5) 0.012(5) 0.006(4) -0.005(4) C5A 0.051(5) 0.066(6) 0.051(5) 0.004(4) -0.005(4) 0.016(4) C6A 0.058(5) 0.049(5) 0.062(6) -0.017(4) 0.001(4) 0.016(4) C7A 0.067(6) 0.049(5) 0.038(4) -0.006(3) 0.004(4) -0.007(4) C8A 0.052(5) 0.043(4) 0.034(4) -0.004(3) 0.002(3) -0.009(3) S1B 0.0435(10) 0.0488(11) 0.0461(10) 0.0082(8) 0.0106(8) 0.0044(8) S2B 0.0496(12) 0.0777(15) 0.0390(10) 0.0023(10) -0.0007(9) -0.0006(11) S3B 0.0444(10) 0.0406(9) 0.0283(8) 0.0060(7) 0.0048(7) -0.0013(8) S4B 0.0531(11) 0.0397(9) 0.0412(9) 0.0061(8) 0.0071(9) 0.0036(8) C1B 0.045(5) 0.070(6) 0.060(5) 0.004(4) -0.011(4) -0.003(4) C2B 0.058(5) 0.067(6) 0.056(5) 0.010(4) -0.001(4) -0.006(4) C3B 0.057(5) 0.071(6) 0.041(4) -0.004(4) 0.004(4) 0.008(4) C4B 0.065(5) 0.059(5) 0.021(3) 0.001(3) 0.009(3) -0.010(4) C5B 0.059(5) 0.037(4) 0.036(4) 0.006(3) 0.007(3) -0.003(3) C6B 0.049(5) 0.041(4) 0.052(5) 0.019(3) 0.007(4) -0.004(3) C7B 0.061(5) 0.038(4) 0.059(5) 0.011(4) 0.009(4) 0.011(4) C8B 0.067(6) 0.056(5) 0.063(6) 0.003(4) 0.025(5) 0.020(4) S1C 0.0638(16) 0.097(2) 0.0841(19) -0.0287(16) 0.0032(14) -0.0176(15) S2C 0.113(3) 0.084(2) 0.112(3) -0.026(2) 0.017(2) -0.0090(19) S3C 0.0575(14) 0.0732(16) 0.095(2) -0.0097(15) 0.0253(14) -0.0135(12) S4C 0.0542(15) 0.123(3) 0.106(2) 0.004(2) 0.0011(15) -0.0156(16) C1C 0.072(8) 0.113(11) 0.132(12) -0.053(10) -0.018(8) -0.012(7) C2C 0.126(12) 0.085(9) 0.127(12) -0.030(9) 0.037(10) -0.012(9) C3C 0.094(12) 0.24(3) 0.38(4) -0.26(3) 0.003(18) -0.007(15) C4C 0.109(10) 0.088(9) 0.125(12) -0.009(8) 0.043(9) -0.019(8) C5C 0.049(6) 0.086(8) 0.121(10) -0.003(8) 0.012(7) -0.009(5) C6C 0.066(8) 0.175(17) 0.150(16) -0.035(13) 0.038(10) -0.006(9) C7C 0.077(9) 0.149(14) 0.181(16) -0.044(12) 0.020(9) -0.023(9) C8C 0.084(8) 0.115(10) 0.103(9) -0.038(8) -0.015(7) -0.014(7) S1D 0.0685(16) 0.099(2) 0.0522(14) 0.0119(13) -0.0108(12) 0.0222(14) S2D 0.095(2) 0.135(3) 0.115(3) 0.012(2) -0.017(2) 0.067(2) S3D 0.122(3) 0.0698(17) 0.096(2) 0.0141(17) 0.004(2) 0.0448(18) S4D 0.150(4) 0.102(3) 0.086(2) 0.024(2) 0.013(2) 0.013(2) C1D 0.081(8) 0.160(14) 0.072(8) 0.007(8) -0.013(6) 0.033(9) C2D 0.075(9) 0.21(2) 0.114(12) 0.055(13) -0.023(8) 0.036(11) C3D 0.131(16) 0.19(2) 0.24(3) 0.05(2) -0.016(17) 0.109(16) C4D 0.141(15) 0.120(13) 0.160(17) 0.033(12) -0.034(13) 0.065(12) C5D 0.207(18) 0.083(9) 0.110(11) 0.051(8) 0.003(11) 0.014(10) C6D 0.152(15) 0.179(17) 0.103(11) 0.043(10) 0.007(11) 0.032(13) C7D 0.117(11) 0.126(11) 0.078(8) 0.004(8) 0.002(8) 0.005(8) C8D 0.076(7) 0.115(9) 0.059(6) 0.020(6) 0.003(5) 0.021(6) S1E 0.0470(11) 0.0520(11) 0.0739(15) 0.0019(11) 0.0099(11) -0.0073(9) S2E 0.0678(16) 0.0718(17) 0.112(2) 0.0353(17) 0.0219(16) -0.0132(13) S3E 0.0685(14) 0.0330(9) 0.0644(13) -0.0003(9) 0.0053(11) -0.0080(9) S4E 0.0886(19) 0.0628(15) 0.0826(18) -0.0140(13) -0.0242(15) -0.0038(14) C1E 0.073(7) 0.072(7) 0.103(9) 0.016(6) 0.041(7) 0.003(5) C2E 0.109(11) 0.108(11) 0.104(10) 0.025(8) 0.030(9) 0.019(8) C3E 0.099(10) 0.115(11) 0.101(10) 0.029(9) 0.022(8) -0.006(8) C4E 0.100(8) 0.033(4) 0.082(7) 0.015(5) 0.011(6) -0.004(5) C5E 0.083(8) 0.050(5) 0.089(8) -0.020(5) 0.010(6) -0.018(5) C6E 0.113(11) 0.086(9) 0.109(11) -0.035(8) 0.002(9) -0.025(8) C7E 0.087(8) 0.089(8) 0.097(9) -0.013(7) -0.028(7) -0.021(7) C8E 0.060(6) 0.092(8) 0.092(8) 0.000(7) -0.016(6) 0.002(6) S1F 0.0636(15) 0.0533(13) 0.0911(19) -0.0013(12) 0.0107(13) 0.0141(11) S3F 0.0647(14) 0.0653(14) 0.0610(14) -0.0042(11) 0.0151(11) 0.0025(11) C1F 0.095(9) 0.068(7) 0.129(11) 0.012(7) 0.032(8) 0.037(6) C2F 0.081(8) 0.066(7) 0.120(10) 0.009(7) 0.013(7) 0.022(6) S2F 0.0554(14) 0.0806(17) 0.0768(17) -0.0037(14) 0.0115(12) 0.0133(12) C3F 0.061(6) 0.095(8) 0.079(7) 0.010(6) 0.000(5) 0.016(6) C4F 0.056(6) 0.091(8) 0.073(7) -0.002(6) 0.013(5) -0.001(5) C5FA 0.079(11) 0.055(9) 0.070(11) 0.013(8) -0.002(9) 0.022(7) C6FA 0.050(7) 0.064(7) 0.058(8) -0.002(6) 0.003(6) 0.027(5) S4FA 0.052(3) 0.051(2) 0.054(2) -0.0009(16) 0.0029(18) 0.0192(17) C7FA 0.073(9) 0.059(8) 0.078(9) -0.020(6) 0.007(7) -0.009(6) C8FA 0.064(10) 0.042(7) 0.095(10) -0.017(6) 0.025(7) -0.007(6) S4FB 0.089(8) 0.077(7) 0.106(8) -0.039(6) 0.024(6) 0.003(6) C5FB 0.059(16) 0.106(14) 0.068(17) -0.015(13) 0.030(14) 0.008(15) C6FB 0.102(18) 0.105(14) 0.085(16) -0.015(12) 0.002(13) 0.013(16) C7FB 0.15(2) 0.090(12) 0.122(19) -0.013(15) 0.008(17) 0.010(16) C8FB 0.12(2) 0.068(15) 0.142(19) -0.030(13) 0.020(17) -0.009(17) O1G 0.113(8) 0.225(15) 0.127(9) 0.087(10) 0.028(7) 0.009(8) C10G 0.081(8) 0.114(10) 0.072(8) 0.014(7) 0.016(6) 0.013(7) C11G 0.121(11) 0.086(9) 0.079(8) 0.006(7) -0.005(8) 0.002(8) C12G 0.151(14) 0.130(13) 0.064(8) 0.001(8) 0.021(8) 0.050(11) C13G 0.090(8) 0.086(8) 0.075(7) -0.008(6) -0.008(6) 0.016(7) C14G 0.172(16) 0.106(11) 0.052(7) -0.012(7) -0.022(8) 0.005(10) C15G 0.144(14) 0.100(10) 0.092(10) 0.033(8) 0.040(10) 0.043(10) C16G 0.098(10) 0.046(6) 0.187(18) 0.009(8) 0.015(11) 0.008(6) C17G 0.119(12) 0.101(11) 0.130(13) 0.014(9) -0.029(10) -0.038(9) C18G 0.058(7) 0.130(12) 0.127(12) 0.023(10) 0.009(7) 0.025(7) C19G 0.132(13) 0.125(12) 0.086(9) -0.030(9) 0.012(9) 0.051(10) O2G 0.097(8) 0.199(14) 0.184(13) -0.054(11) 0.016(8) -0.001(8) C20G 0.069(8) 0.093(9) 0.197(16) -0.033(10) 0.038(9) -0.010(7) C21G 0.20(2) 0.20(2) 0.21(2) -0.146(18) 0.009(17) 0.019(17) C22G 0.118(14) 0.31(3) 0.098(12) 0.002(15) -0.009(11) 0.053(16) C23G 0.135(14) 0.172(18) 0.23(2) 0.036(16) -0.013(15) -0.037(14) C24G 0.104(10) 0.099(10) 0.168(15) -0.057(10) -0.027(10) -0.006(8) C25G 0.147(14) 0.123(13) 0.168(16) 0.034(12) 0.070(13) 0.028(11) C26G 0.186(16) 0.158(15) 0.081(10) -0.001(10) 0.043(11) -0.029(14) C27G 0.142(13) 0.138(13) 0.107(11) 0.034(11) -0.006(10) 0.016(11) C28G 0.136(13) 0.114(12) 0.179(16) 0.035(12) 0.032(12) -0.023(10) C29G 0.206(19) 0.127(14) 0.173(18) -0.008(14) -0.005(16) -0.028(15) O3G 0.099(10) 0.166(14) 0.059(7) -0.005(8) -0.010(6) 0.020(9) C30G 0.081(12) 0.103(14) 0.028(7) 0.010(8) 0.000(7) -0.008(10) C31G 0.24(3) 0.066(12) 0.107(17) 0.018(12) -0.06(2) 0.018(16) C32G 0.105(18) 0.11(2) 0.11(2) 0.011(16) 0.008(15) -0.038(15) C33G 0.095(17) 0.18(3) 0.084(16) 0.038(17) -0.006(12) -0.017(18) C34G 0.21(3) 0.064(12) 0.12(2) -0.002(12) -0.06(2) -0.027(16) C35G 0.085(13) 0.21(3) 0.053(10) -0.040(13) 0.001(9) 0.060(15) C36G 0.107(15) 0.110(15) 0.044(8) -0.014(9) 0.005(9) -0.014(11) C37G 0.075(13) 0.081(13) 0.101(17) -0.022(12) -0.028(12) 0.023(10) C38G 0.046(8) 0.19(2) 0.058(10) -0.003(13) -0.002(7) -0.021(11) C39G 0.22(4) 0.22(4) 0.050(12) 0.005(16) -0.029(17) -0.16(3) O3H 0.051(13) 0.107(19) 0.080(16) 0.019(14) 0.013(11) 0.016(12) C30H 0.063(16) 0.079(18) 0.041(14) 0.001(14) 0.021(12) 0.006(14) C31H 0.056(17) 0.075(18) 0.047(15) 0.021(14) -0.038(13) -0.029(14) C32H 0.084(19) 0.09(2) 0.047(16) -0.031(15) 0.025(15) 0.001(17) C33H 0.071(17) 0.086(19) 0.043(15) -0.023(14) 0.010(13) 0.028(15) C34H 0.059(15) 0.096(18) 0.058(15) -0.014(14) -0.006(13) -0.004(14) C35H 0.10(2) 0.070(18) 0.044(16) -0.014(14) 0.024(16) -0.024(17) C36H 0.090(18) 0.061(16) 0.081(18) -0.010(14) 0.033(15) -0.040(15) C37H 0.10(3) 0.06(2) 0.07(2) 0.001(17) 0.009(19) -0.02(2) C38H 0.087(19) 0.064(16) 0.059(15) 0.011(13) 0.000(15) -0.004(14) C39H 0.08(2) 0.068(19) 0.043(15) -0.008(15) -0.013(16) 0.022(17) O3GW 0.142(15) 0.22(2) 0.109(12) -0.062(13) -0.052(11) -0.015(14) O3HW 0.11(2) 0.18(3) 0.062(16) -0.039(19) 0.011(16) -0.01(2) O4G 0.36(4) 0.093(14) 0.14(2) 0.014(15) 0.01(3) 0.062(18) C40G 0.178(19) 0.085(12) 0.087(14) 0.028(12) 0.031(15) 0.033(13) C41G 0.15(2) 0.097(13) 0.085(12) 0.031(12) -0.012(13) 0.017(14) C42G 0.170(18) 0.093(13) 0.081(17) -0.025(13) -0.010(15) -0.025(13) C43G 0.137(18) 0.131(17) 0.14(2) 0.015(15) 0.045(18) 0.044(14) C44G 0.093(17) 0.109(15) 0.093(13) 0.007(12) 0.019(11) -0.002(14) C45G 0.085(13) 0.113(18) 0.079(14) -0.009(12) 0.030(12) 0.009(13) C46G 0.094(14) 0.115(15) 0.084(14) -0.006(14) 0.029(12) 0.014(12) C47G 0.108(18) 0.101(16) 0.102(16) 0.013(15) 0.042(12) 0.016(13) C48G 0.097(14) 0.113(14) 0.121(17) 0.019(16) 0.038(14) 0.004(14) C49G 0.084(14) 0.121(16) 0.121(18) 0.018(15) 0.032(14) 0.006(14) O4H 0.43(6) 0.25(4) 0.32(5) 0.15(4) -0.07(5) 0.06(4) C40H 0.22(3) 0.13(2) 0.18(3) 0.05(2) 0.01(2) 0.04(2) C41H 0.20(3) 0.14(2) 0.20(3) 0.04(2) 0.04(3) 0.04(2) C42H 0.19(3) 0.14(2) 0.13(2) -0.05(2) 0.02(2) 0.01(2) C43H 0.22(3) 0.20(3) 0.21(3) 0.02(3) 0.02(3) 0.03(3) C44H 0.12(2) 0.21(3) 0.19(3) 0.04(2) 0.07(2) 0.01(2) C45H 0.17(3) 0.20(3) 0.15(2) 0.06(2) 0.06(2) -0.01(2) C46H 0.17(2) 0.22(3) 0.109(19) 0.00(2) 0.041(19) -0.01(2) C47H 0.19(3) 0.30(3) 0.14(3) -0.03(3) 0.03(2) 0.02(3) C48H 0.18(3) 0.27(3) 0.17(2) 0.01(3) 0.00(2) 0.00(3) C49H 0.13(3) 0.25(3) 0.17(3) 0.00(3) 0.04(2) 0.00(3) N1Q 0.164(12) 0.072(6) 0.056(6) 0.003(5) 0.007(7) 0.006(7) C2Q 0.143(13) 0.058(7) 0.102(11) 0.017(7) -0.005(10) 0.012(7) C3Q 0.152(13) 0.060(6) 0.058(6) 0.017(5) 0.015(8) 0.021(7) C4Q 0.134(10) 0.044(5) 0.045(5) 0.007(4) 0.000(6) 0.000(6) C5Q 0.159(12) 0.053(6) 0.049(6) 0.016(5) 0.015(7) 0.005(7) C6Q 0.187(16) 0.067(8) 0.053(7) 0.014(6) 0.033(9) 0.005(9) N7Q 0.24(2) 0.049(7) 0.031(6) 0.000 0.000 -0.015(10) C8Q 0.214(17) 0.042(5) 0.040(6) 0.003(4) -0.011(8) -0.022(7) C9Q 0.162(12) 0.037(5) 0.052(6) -0.005(4) 0.000(7) -0.024(6) C10Q 0.172(18) 0.046(7) 0.035(7) 0.000 0.000 -0.046(10) C11Q 0.133(14) 0.043(7) 0.054(8) 0.000 0.000 -0.023(8) N12Q 0.156(10) 0.038(4) 0.044(4) 0.005(3) -0.001(5) -0.011(5) C13Q 0.172(13) 0.031(4) 0.043(5) 0.004(4) 0.009(7) -0.002(6) N14Q 0.159(14) 0.046(6) 0.043(7) 0.000 0.000 0.018(8) N1R 0.29(3) 0.186(16) 0.24(2) 0.076(16) 0.15(2) 0.156(15) C2R 0.22(2) 0.25(2) 0.20(2) 0.071(15) 0.121(15) 0.16(2) C3R 0.107(13) 0.27(2) 0.166(15) 0.075(14) 0.009(12) 0.091(14) C4R 0.089(13) 0.24(2) 0.166(15) 0.039(16) 0.007(11) 0.074(13) C5R 0.105(15) 0.23(2) 0.196(19) 0.055(14) 0.014(13) 0.047(15) C6R 0.33(4) 0.162(16) 0.23(2) 0.025(15) 0.13(2) 0.124(18) N7R 0.073(10) 0.23(2) 0.125(15) 0.000 0.000 -0.038(15) C8R 0.066(8) 0.178(16) 0.136(11) -0.036(9) -0.015(9) -0.026(10) C9R 0.070(8) 0.198(17) 0.150(11) 0.001(10) -0.009(10) -0.006(11) C10R 0.051(9) 0.20(2) 0.106(14) 0.000 0.000 0.014(13) C11R 0.033(9) 0.23(3) 0.13(2) 0.000 0.000 0.026(14) N12R 0.052(6) 0.205(17) 0.194(17) 0.083(14) 0.031(8) 0.039(8) C13R 0.100(11) 0.178(19) 0.092(12) 0.050(11) 0.034(9) 0.070(12) N14R 0.096(13) 0.16(2) 0.110(15) 0.000 0.000 0.069(14) N1N 0.138(11) 0.097(9) 0.081(7) 0.007(7) 0.011(7) 0.024(8) O1N 0.197(12) 0.090(6) 0.074(6) -0.010(5) 0.003(6) 0.046(7) O2N 0.165(11) 0.105(8) 0.152(10) -0.038(7) 0.035(9) -0.072(8) O3N 0.211(13) 0.101(7) 0.115(8) -0.008(6) -0.089(9) 0.025(8) N2N 0.083(6) 0.073(5) 0.045(4) 0.002(4) -0.007(4) -0.016(5) O4N 0.083(5) 0.089(5) 0.059(4) 0.011(4) -0.002(4) -0.038(4) O5N 0.167(11) 0.156(10) 0.093(7) 0.063(7) -0.032(7) -0.075(8) O6N 0.062(4) 0.128(7) 0.056(4) -0.037(4) 0.018(3) -0.030(4) N3N 0.085(9) 0.063(9) 0.088(9) 0.005(9) -0.001(7) -0.004(9) O7N 0.080(8) 0.115(15) 0.109(14) 0.016(11) -0.010(8) -0.007(10) O8N 0.101(11) 0.104(13) 0.070(8) -0.006(9) -0.002(7) 0.000(10) O9N 0.074(9) 0.055(9) 0.068(8) -0.012(9) 0.015(6) 0.005(8) O3WN 0.13(2) 0.060(10) 0.16(2) 0.004(11) 0.017(15) -0.002(12) N3M 0.072(13) 0.15(2) 0.132(18) 0.070(18) -0.018(12) 0.005(13) O7M 0.097(15) 0.111(18) 0.129(18) 0.065(16) -0.017(14) -0.006(13) O8M 0.084(14) 0.15(2) 0.25(4) 0.06(3) 0.002(18) -0.009(13) O9M 0.13(2) 0.23(4) 0.093(16) 0.03(2) -0.001(14) 0.04(2) O3WM 0.22(4) 0.11(2) 0.08(2) -0.018(18) -0.01(2) 0.09(2) N4N 0.076(6) 0.114(9) 0.064(6) -0.009(6) 0.009(5) -0.018(6) O10N 0.083(6) 0.138(8) 0.087(6) -0.048(6) 0.002(5) 0.006(5) O11N 0.082(6) 0.131(8) 0.135(9) 0.003(7) -0.014(6) 0.015(6) O12N 0.119(7) 0.055(4) 0.084(5) 0.013(4) -0.004(5) 0.010(4) N5N 0.145(14) 0.22(2) 0.081(10) 0.038(12) 0.025(9) -0.052(15) O13N 0.181(15) 0.29(2) 0.108(10) 0.002(11) 0.023(10) -0.078(15) O14N 0.32(3) 0.40(3) 0.20(2) 0.15(2) -0.018(19) 0.13(3) O15N 0.240(18) 0.26(2) 0.081(8) 0.048(11) -0.002(9) -0.132(16) N6N 0.077(11) 0.20(2) 0.049(10) -0.030(10) 0.025(8) 0.016(12) O16N 0.159(17) 0.137(14) 0.080(12) -0.046(9) -0.005(12) 0.081(12) O17N 0.086(13) 0.39(3) 0.073(12) 0.024(18) 0.019(9) -0.049(17) O18N 0.077(10) 0.143(16) 0.106(13) -0.009(11) 0.015(8) 0.023(11) N7N 0.089(7) 0.083(6) 0.026(4) 0.000 0.000 0.014(6) O19N 0.055(7) 0.086(7) 0.065(8) 0.017(7) -0.002(8) 0.000(6) O20N 0.081(7) 0.078(9) 0.050(7) 0.004(7) 0.021(7) -0.010(6) O21N 0.112(12) 0.149(13) 0.060(9) -0.013(12) -0.005(12) -0.080(12) N8N 0.21(3) 0.13(2) 0.37(4) -0.05(3) 0.10(3) -0.06(2) O22N 0.18(2) 0.115(17) 0.27(3) -0.113(17) 0.05(2) 0.019(18) O23N 0.23(3) 0.24(3) 0.23(3) -0.15(3) 0.05(3) -0.06(2) O24N 0.14(2) 0.20(3) 0.46(6) -0.02(3) -0.07(3) 0.05(2) N9N 0.31(3) 0.078(13) 0.074(16) -0.042(10) -0.051(15) -0.010(15) O25N 0.33(3) 0.19(3) 0.060(13) -0.022(14) -0.035(17) 0.02(2) O26N 0.41(5) 0.076(13) 0.14(2) -0.012(12) -0.02(3) -0.018(17) O27N 0.147(16) 0.077(11) 0.18(2) 0.014(11) -0.125(14) -0.034(11) O101 0.080(5) 0.089(5) 0.065(4) 0.005(4) -0.008(4) -0.022(4) O102 0.121(7) 0.074(5) 0.091(6) 0.011(4) 0.064(5) 0.013(4) O103 0.142(9) 0.106(7) 0.107(7) 0.014(6) 0.032(7) 0.020(6) O104 0.135(11) 0.196(15) 0.210(16) -0.012(12) 0.043(11) -0.001(10) O105 0.192(13) 0.146(11) 0.171(13) 0.044(9) -0.018(10) 0.067(10) O106 0.084(7) 0.183(13) 0.199(14) 0.035(10) 0.058(8) 0.001(7) O107 0.156(13) 0.34(3) 0.167(14) -0.060(16) -0.064(11) -0.033(15) O108 0.242(17) 0.115(9) 0.31(2) 0.071(12) 0.195(17) 0.030(10) O109 0.137(11) 0.53(4) 0.059(6) -0.005(12) 0.005(7) -0.107(16) O110 0.099(12) 0.19(2) 0.081(11) 0.007(14) 0.032(10) 0.071(15) O111 0.149(13) 0.32(2) 0.157(14) -0.029(14) -0.045(10) 0.044(14) O112 0.109(12) 0.090(10) 0.039(7) -0.010(6) -0.007(7) -0.013(9) O113 0.141(13) 0.199(17) 0.54(4) -0.02(2) -0.16(2) 0.040(12) O115 0.150(12) 0.193(14) 0.26(2) -0.049(14) -0.112(13) 0.055(10) O116 0.217(17) 0.205(16) 0.25(2) -0.053(15) -0.015(16) -0.124(14) O117 0.072(7) 0.133(11) 0.60(4) -0.086(18) 0.052(15) -0.028(7) O118 0.142(12) 0.147(13) 0.46(3) 0.116(18) -0.063(17) -0.005(10) O119 0.219(17) 0.27(2) 0.117(11) 0.036(12) 0.026(11) 0.013(14) O121 0.24(2) 0.37(3) 0.23(2) 0.17(2) -0.141(18) -0.13(2) O122 0.078(12) 0.087(13) 0.21(3) -0.026(14) -0.010(14) 0.006(10) O123 0.25(2) 0.125(12) 0.57(4) 0.095(19) 0.21(3) 0.004(13) O124 0.219(18) 0.209(18) 0.34(3) -0.139(19) 0.101(18) -0.097(15) O125 0.111(10) 0.32(3) 0.35(3) -0.20(2) 0.026(14) -0.029(13) O126 0.145(19) 0.40(4) 0.020(7) -0.015(13) -0.005(9) -0.08(2) O127 0.177(16) 0.46(4) 0.143(13) -0.019(18) 0.056(12) -0.069(19) O128 0.136(14) 0.23(2) 0.49(4) 0.00(2) -0.039(19) 0.034(14) O129 0.228(19) 0.25(2) 0.41(3) -0.15(2) 0.13(2) -0.169(17) O130 0.35(3) 0.47(4) 0.23(2) -0.19(3) -0.13(2) 0.28(3) O132 0.27(2) 0.23(2) 0.48(4) 0.06(2) 0.22(3) -0.035(18) O133 0.21(2) 0.30(3) 0.29(3) 0.07(2) -0.123(19) -0.072(18) O135 0.25(2) 0.32(3) 0.230(19) 0.159(19) 0.147(17) 0.046(18) O137 0.41(4) 0.25(2) 0.34(3) 0.13(2) 0.18(3) -0.05(2) O141 0.100(15) 0.109(16) 0.36(4) -0.06(2) 0.00(2) 0.057(15) O142 0.14(2) 0.27(4) 0.28(4) -0.18(3) 0.01(3) 0.01(2) O143 0.138(16) 0.25(2) 0.158(18) 0.003(19) -0.041(15) 0.050(18) O145 0.27(2) 0.143(14) 0.39(3) 0.016(17) -0.15(2) -0.040(14) O146 0.24(3) 0.116(18) 0.13(2) -0.034(16) -0.01(2) 0.05(2) O147 0.21(2) 0.31(3) 0.43(4) 0.13(3) 0.03(2) -0.08(2) O148 0.36(3) 0.34(3) 0.34(3) -0.17(3) 0.20(3) -0.13(3) O150 0.30(4) 0.12(2) 0.28(4) 0.06(2) -0.14(4) 0.01(2) O151 0.157(13) 0.28(2) 0.206(17) -0.132(16) -0.096(13) 0.060(13) O152 0.18(3) 0.39(5) 0.103(18) -0.05(2) -0.08(2) 0.14(3) O153 0.200(18) 0.207(19) 0.38(3) 0.10(2) -0.02(2) 0.041(15) O114 0.40(3) 0.132(10) 0.080(7) -0.020(7) 0.055(11) 0.057(13) O149 0.085(15) 0.45(5) 0.17(2) -0.07(3) 0.069(17) -0.10(2) O154 0.29(3) 0.105(16) 0.144(19) 0.010(14) -0.08(2) -0.052(19) O155 0.22(3) 0.09(2) 0.078(18) 0.028(16) -0.06(2) -0.03(2) O156 0.26(3) 0.18(3) 0.20(3) 0.02(2) 0.03(3) 0.15(3) O157 0.17(3) 0.14(2) 0.25(3) -0.07(2) 0.02(2) 0.016(19) O158 0.40(5) 0.069(14) 0.24(3) -0.030(18) -0.16(4) 0.01(2) O159 0.22(3) 0.27(3) 0.21(3) 0.14(3) -0.17(3) -0.19(3) O161 0.17(3) 0.60(8) 0.13(2) 0.07(4) 0.08(2) 0.16(4) O162 0.121(16) 0.25(2) 0.143(18) -0.120(19) 0.028(14) 0.01(2) O163 0.31(4) 0.22(4) 0.24(4) -0.01(3) -0.06(4) -0.07(3) O164 0.17(3) 0.64(8) 0.13(2) 0.01(4) 0.00(2) 0.09(4) O165 0.42(6) 0.21(4) 0.20(3) -0.05(3) 0.12(4) -0.14(4) O166 0.13(2) 0.46(6) 0.17(3) -0.12(4) 0.03(2) -0.01(3) O167 0.13(2) 0.35(4) 0.075(13) -0.01(2) 0.017(13) 0.12(3) O169 0.13(2) 0.48(6) 0.35(5) 0.31(5) 0.03(3) -0.06(3) O170 0.33(5) 0.33(5) 0.12(2) -0.08(3) 0.01(3) -0.18(4) O171 0.13(3) 0.14(3) 0.14(3) -0.01(2) -0.05(2) -0.05(2) O172 0.27(3) 0.108(17) 0.15(2) 0.035(17) 0.01(2) 0.06(2) O173 0.20(3) 0.36(5) 0.21(3) 0.18(3) -0.15(3) -0.21(3) O175 0.16(2) 0.18(3) 0.17(3) -0.03(2) 0.00(2) 0.006(19) O176 0.19(3) 0.30(4) 0.17(3) -0.13(3) -0.04(2) -0.03(3) O177 0.17(3) 0.32(5) 0.17(3) 0.01(3) 0.01(2) 0.12(3) O178 0.19(3) 0.32(5) 0.29(4) -0.01(4) 0.10(3) -0.11(4) O179 0.37(6) 0.25(4) 0.42(7) 0.09(4) 0.06(5) -0.20(4) O180 0.46(7) 0.29(5) 0.49(8) 0.21(5) 0.19(6) 0.17(5) O181 0.22(3) 0.25(4) 0.60(8) -0.22(5) -0.28(5) 0.10(3) O182 0.18(3) 0.19(3) 0.64(8) -0.02(4) -0.21(4) 0.07(3) O183 0.26(4) 0.22(3) 0.24(4) 0.15(3) -0.04(3) 0.06(3) O184 0.59(8) 0.26(5) 0.36(6) -0.05(4) -0.02(6) 0.30(5) O185 0.16(2) 0.27(4) 0.15(2) 0.05(2) -0.032(19) 0.06(2) O186 0.26(4) 0.091(18) 0.61(7) -0.11(3) -0.24(5) 0.04(2) O188 0.34(6) 0.23(4) 0.41(7) 0.13(4) 0.11(5) -0.03(4) O190 0.127(19) 0.25(3) 0.23(3) -0.06(3) 0.04(2) 0.05(2) O191 0.21(4) 0.14(3) 0.31(5) 0.000 0.000 0.00(3) O193 0.33(6) 0.20(4) 0.42(7) -0.06(4) -0.17(5) 0.03(4) O194 0.34(5) 0.25(4) 0.25(4) -0.14(4) -0.12(4) 0.17(4) O196 0.39(6) 0.32(5) 0.36(6) -0.28(5) 0.02(5) -0.02(5) O197 0.22(4) 0.23(4) 0.32(5) 0.01(4) 0.01(4) -0.08(3) O200 0.36(6) 0.29(5) 0.29(5) -0.07(4) -0.23(5) 0.14(4) O201 0.39(6) 0.40(6) 0.21(4) -0.16(4) 0.08(4) -0.21(5) _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 Ru1 N1L 2.126(5) . ? Ru1 N1M 2.146(6) . ? Ru1 S4A 2.287(2) . ? Ru1 S2A 2.294(2) . ? Ru1 S3A 2.358(2) . ? Ru1 S1A 2.3687(19) . ? Ru2 N7L 2.143(6) . ? Ru2 N7O 2.148(6) . ? Ru2 S4B 2.2810(19) . ? Ru2 S2B 2.299(2) . ? Ru2 S1B 2.365(2) . ? Ru2 S3B 2.3766(19) . ? Ru3 N13P 2.128(8) . ? Ru3 N13L 2.149(8) . ? Ru3 S2C 2.290(4) . ? Ru3 S4C 2.292(3) . ? Ru3 S3C 2.373(3) . ? Ru3 S1C 2.395(3) . ? Ru4 N7P 2.106(8) . ? Ru4 N7M 2.143(7) . ? Ru4 S4D 2.283(4) . ? Ru4 S2D 2.301(4) . ? Ru4 S3D 2.366(4) . ? Ru4 S1D 2.368(3) . ? Ru5 N13O 2.129(7) . ? Ru5 N13M 2.148(6) . ? Ru5 S4E 2.286(3) . ? Ru5 S2E 2.294(3) . ? Ru5 S3E 2.372(2) . ? Ru5 S1E 2.373(2) . ? Ru6 N1P 2.130(8) . ? Ru6 N1O 2.138(7) . ? Ru6 S4FA 2.266(4) . ? Ru6 S2F 2.305(3) . ? Ru6 S3F 2.367(3) . ? Ru6 S1F 2.371(3) . ? Ru6 S4FB 2.396(12) . ? N1L C6L 1.321(9) . ? N1L C2L 1.353(9) . ? C2L C3L 1.373(10) . ? C3L C4L 1.396(11) . ? C4L C5L 1.368(10) . ? C4L C19L 1.465(10) . ? C5L C6L 1.422(10) . ? N7L C8L 1.337(10) . ? N7L C12L 1.341(9) . ? C8L C9L 1.367(11) . ? C9L C10L 1.399(10) . ? C10L C11L 1.365(11) . ? C10L C21L 1.474(10) . ? C11L C12L 1.387(11) . ? N13L C14L 1.343(12) . ? N13L C18L 1.364(14) . ? C14L C15L 1.360(13) . ? C15L C16L 1.406(12) . ? C16L C17L 1.389(12) . ? C16L C23L 1.475(12) . ? C17L C18L 1.379(15) . ? C19L N24L 1.338(10) . ? C19L N20L 1.354(9) . ? N20L C21L 1.338(9) . ? C21L N22L 1.337(10) . ? N22L C23L 1.340(10) . ? C23L N24L 1.330(9) . ? N1M C6M 1.320(10) . ? N1M C2M 1.341(10) . ? C2M C3M 1.395(11) . ? C3M C4M 1.397(11) . ? C4M C5M 1.373(11) . ? C4M C19M 1.489(10) . ? C5M C6M 1.398(11) . ? N7M C8M 1.354(14) . ? N7M C12M 1.356(12) . ? C8M C9M 1.360(15) . ? C9M C10M 1.411(13) . ? C10M C11M 1.370(13) . ? C10M C21M 1.469(12) . ? C11M C12M 1.364(14) . ? N13M C14M 1.323(10) . ? N13M C18M 1.333(11) . ? C14M C15M 1.365(12) . ? C15M C16M 1.370(13) . ? C16M C17M 1.395(12) . ? C16M C23M 1.481(11) . ? C17M C18M 1.391(13) . ? C19M N20M 1.324(10) . ? C19M N24M 1.328(10) . ? N20M C21M 1.348(11) . ? C21M N22M 1.342(11) . ? N22M C23M 1.336(11) . ? C23M N24M 1.336(10) . ? N1O C2O 1.350(11) . ? N1O C6O 1.370(12) . ? C2O C3O 1.370(12) . ? C3O C4O 1.348(11) . ? C4O C5O 1.452(12) . ? C4O C19O 1.487(11) . ? C5O C6O 1.352(14) . ? N7O C12O 1.346(9) . ? N7O C8O 1.365(10) . ? C8O C9O 1.349(11) . ? C9O C10O 1.396(11) . ? C10O C11O 1.380(10) . ? C10O C21O 1.477(10) . ? C11O C12O 1.378(11) . ? N13O C14O 1.320(12) . ? N13O C18O 1.327(11) . ? C14O C15O 1.360(13) . ? C15O C16O 1.409(12) . ? C16O C17O 1.386(12) . ? C16O C23O 1.463(11) . ? C17O C18O 1.366(12) . ? C19O N24O 1.307(10) . ? C19O N20O 1.344(10) . ? N20O C21O 1.329(10) . ? C21O N22O 1.366(10) . ? N22O C23O 1.326(10) . ? C23O N24O 1.361(11) . ? N1P C2P 1.336(12) . ? N1P C6P 1.346(12) . ? C2P C3P 1.360(14) . ? C3P C4P 1.372(13) . ? C4P C5P 1.370(13) . ? C4P C19P 1.452(14) . ? C5P C6P 1.403(13) . ? N7P C12P 1.315(14) . ? N7P C8P 1.338(15) . ? C8P C9P 1.388(16) . ? C9P C10P 1.333(15) . ? C10P C11P 1.438(16) . ? C10P C21P 1.480(14) . ? C11P C12P 1.360(16) . ? N13P C18P 1.340(13) . ? N13P C14P 1.352(13) . ? C14P C15P 1.386(15) . ? C15P C16P 1.350(15) . ? C16P C17P 1.408(14) . ? C16P C23P 1.462(14) . ? C17P C18P 1.369(15) . ? C19P N24P 1.348(13) . ? C19P N20P 1.366(13) . ? N20P C21P 1.352(13) . ? C21P N22P 1.312(13) . ? N22P C23P 1.350(13) . ? C23P N24P 1.367(12) . ? S1A C1A 1.843(8) . ? S1A C8A 1.851(8) . ? S2A C2A 1.784(10) . ? S2A C3A 1.811(9) . ? S3A C5A 1.835(9) . ? S3A C4A 1.864(9) . ? S4A C6A 1.805(9) . ? S4A C7A 1.805(8) . ? C1A C2A 1.544(12) . ? C3A C4A 1.467(14) . ? C5A C6A 1.520(13) . ? C7A C8A 1.486(12) . ? S1B C8B 1.838(9) . ? S1B C1B 1.872(9) . ? S2B C2B 1.791(10) . ? S2B C3B 1.798(9) . ? S3B C5B 1.825(7) . ? S3B C4B 1.836(7) . ? S4B C6B 1.820(8) . ? S4B C7B 1.826(9) . ? C1B C2B 1.511(14) . ? C3B C4B 1.509(13) . ? C5B C6B 1.495(12) . ? C7B C8B 1.544(12) . ? S1C C8C 1.791(14) . ? S1C C1C 1.818(15) . ? S2C C3C 1.57(3) . ? S2C C2C 1.808(17) . ? S3C C4C 1.816(14) . ? S3C C5C 1.853(11) . ? S4C C7C 1.660(19) . ? S4C C6C 1.818(18) . ? C1C C2C 1.48(2) . ? C3C C4C 1.62(3) . ? C5C C6C 1.44(2) . ? C7C C8C 1.66(2) . ? S1D C8D 1.827(11) . ? S1D C1D 1.861(13) . ? S2D C2D 1.844(14) . ? S2D C3D 1.843(16) . ? S3D C4D 1.799(16) . ? S3D C5D 1.895(17) . ? S4D C7D 1.788(13) . ? S4D C6D 1.815(15) . ? C1D C2D 1.46(2) . ? C3D C4D 1.46(3) . ? C5D C6D 1.52(3) . ? C7D C8D 1.39(2) . ? S1E C8E 1.827(12) . ? S1E C1E 1.836(10) . ? S2E C3E 1.705(15) . ? S2E C2E 1.732(15) . ? S3E C5E 1.841(11) . ? S3E C4E 1.861(10) . ? S4E C6E 1.795(15) . ? S4E C7E 1.801(14) . ? C1E C2E 1.595(19) . ? C3E C4E 1.482(18) . ? C5E C6E 1.470(19) . ? C7E C8E 1.493(18) . ? S1F C8FA 1.837(13) . ? S1F C8FB 1.842(18) . ? S1F C1F 1.844(12) . ? S3F C4F 1.819(10) . ? S3F C5FB 1.859(17) . ? S3F C5FA 1.862(14) . ? C1F C2F 1.506(15) . ? C2F S2F 1.788(12) . ? S2F C3F 1.826(12) . ? C3F C4F 1.557(14) . ? C5FA C6FA 1.505(19) . ? C6FA S4FA 1.841(12) . ? S4FA C7FA 1.814(13) . ? C7FA C8FA 1.496(18) . ? S4FB C7FB 1.830(18) . ? S4FB C6FB 1.832(18) . ? C5FB C6FB 1.512(18) . ? C7FB C8FB 1.513(18) . ? O1G C10G 1.446(13) . ? C10G C12G 1.453(17) . ? C10G C11G 1.458(16) . ? C10G C13G 1.539(15) . ? C11G C14G 1.525(16) . ? C12G C16G 1.518(17) . ? C13G C18G 1.486(16) . ? C14G C15G 1.520(16) . ? C14G C19G 1.577(18) . ? C15G C16G 1.480(17) . ? C16G C17G 1.524(17) . ? C17G C18G 1.562(17) . ? C18G C19G 1.444(18) . ? O2G C20G 1.406(18) . ? C20G C21G 1.42(3) . ? C20G C22G 1.46(3) . ? C20G C23G 1.48(3) . ? C21G C24G 1.74(3) . ? C22G C26G 1.74(3) . ? C23G C28G 1.65(3) . ? C24G C29G 1.47(3) . ? C24G C25G 1.52(3) . ? C25G C26G 1.39(3) . ? C26G C27G 1.38(3) . ? C27G C28G 1.38(3) . ? C28G C29G 1.39(3) . ? O3G C30G 1.446(14) . ? C30G C32G 1.450(19) . ? C30G C31G 1.453(18) . ? C30G C33G 1.520(18) . ? C31G C34G 1.519(19) . ? C32G C36G 1.525(19) . ? C33G C38G 1.518(18) . ? C34G C35G 1.527(19) . ? C34G C39G 1.59(2) . ? C35G C36G 1.475(19) . ? C36G C37G 1.512(19) . ? C37G C38G 1.54(2) . ? C38G C39G 1.44(2) . ? O3H C30H 1.447(17) . ? C30H C32H 1.44(2) . ? C30H C31H 1.45(2) . ? C30H C33H 1.534(19) . ? C31H C34H 1.52(2) . ? C32H C36H 1.52(2) . ? C33H C38H 1.51(2) . ? C34H C35H 1.52(2) . ? C34H C39H 1.59(2) . ? C35H C36H 1.48(2) . ? C36H C37H 1.51(2) . ? C37H C38H 1.54(2) . ? C38H C39H 1.45(2) . ? O4G C40G 1.440(17) . ? C40G C42G 1.43(2) . ? C40G C41G 1.45(2) . ? C40G C43G 1.52(2) . ? C41G C44G 1.52(2) . ? C42G C46G 1.53(2) . ? C43G C48G 1.49(2) . ? C44G C45G 1.52(2) . ? C44G C49G 1.59(2) . ? C45G C46G 1.47(2) . ? C46G C47G 1.52(2) . ? C47G C48G 1.53(2) . ? C48G C49G 1.45(2) . ? O4H C40H 1.446(18) . ? C40H C42H 1.43(2) . ? C40H C41H 1.45(2) . ? C40H C43H 1.52(2) . ? C41H C44H 1.52(2) . ? C42H C46H 1.52(2) . ? C43H C48H 1.49(2) . ? C44H C45H 1.52(2) . ? C44H C49H 1.58(2) . ? C45H C46H 1.47(2) . ? C46H C47H 1.51(2) . ? C47H C48H 1.54(2) . ? C48H C49H 1.45(2) . ? N1Q C2Q 1.295(18) . ? N1Q C6Q 1.36(2) . ? C2Q C3Q 1.37(2) . ? C3Q C4Q 1.382(19) . ? C4Q C5Q 1.376(15) . ? C4Q C13Q 1.444(18) . ? C5Q C6Q 1.35(2) . ? N7Q C8Q 1.319(17) . ? N7Q C8Q 1.319(17) 2_755 ? C8Q C9Q 1.354(15) . ? C9Q C10Q 1.361(15) . ? C10Q C9Q 1.361(15) 2_755 ? C10Q C11Q 1.51(2) . ? C11Q N12Q 1.322(12) 2_755 ? C11Q N12Q 1.322(12) . ? N12Q C13Q 1.342(13) . ? C13Q N14Q 1.345(14) . ? N14Q C13Q 1.345(14) 2_755 ? N1R C2R 1.3900 . ? N1R C6R 1.3900 . ? C2R C3R 1.3900 . ? C3R C4R 1.3900 . ? C4R C5R 1.3900 . ? C4R C13R 1.50(2) . ? C5R C6R 1.3900 . ? N7R C8R 1.36(2) . ? N7R C8R 1.36(2) 6_655 ? C8R C9R 1.37(3) . ? C9R C10R 1.44(2) . ? C10R C9R 1.44(2) 6_655 ? C10R C11R 1.65(4) . ? C11R N12R 1.337(18) . ? C11R N12R 1.337(18) 6_655 ? N12R C13R 1.43(3) . ? C13R N14R 1.28(2) . ? N14R C13R 1.28(2) 6_655 ? N1N O3N 1.238(12) . ? N1N O1N 1.297(11) . ? N1N O2N 1.301(12) . ? N2N O6N 1.222(11) . ? N2N O5N 1.239(12) . ? N2N O4N 1.239(10) . ? N3N O9N 1.232(15) . ? N3N O8N 1.277(14) . ? N3N O7N 1.289(15) . ? N3M O9M 1.221(16) . ? N3M O8M 1.285(16) . ? N3M O7M 1.301(16) . ? N4N O10N 1.248(13) . ? N4N O12N 1.258(13) . ? N4N O11N 1.311(14) . ? N5N O15N 1.219(14) . ? N5N O14N 1.273(15) . ? N5N O13N 1.295(14) . ? N6N O18N 1.238(15) . ? N6N O16N 1.272(15) . ? N6N O17N 1.280(16) . ? N7N O21N 1.129(12) 2_755 ? N7N O21N 1.129(12) . ? N7N O20N 1.330(11) 2_755 ? N7N O20N 1.330(11) . ? N7N O19N 1.359(12) . ? N7N O19N 1.359(12) 2_755 ? O19N O21N 0.97(2) 2_755 ? O19N O20N 1.633(19) 2_755 ? O20N O21N 1.27(3) 2_755 ? O20N O19N 1.633(19) 2_755 ? O21N O19N 0.97(2) 2_755 ? O21N O20N 1.27(3) 2_755 ? N8N O24N 1.226(17) . ? N8N O23N 1.283(17) . ? N8N O22N 1.323(17) . ? N9N O27N 1.225(16) . ? N9N O26N 1.257(16) . ? N9N O25N 1.303(16) . ? O110 O162 1.11(4) . ? O110 O143 1.61(5) . ? O122 O190 1.33(5) . ? O141 O191 1.31(3) . ? O143 O162 1.23(4) . ? O143 O190 1.72(6) . ? O154 O163 1.47(5) . ? O154 O155 1.57(6) . ? O155 O171 1.14(5) . ? O155 O155 1.25(10) 6_655 ? O155 O171 1.70(6) 6_655 ? O156 O157 1.56(5) . ? O161 O200 1.81(8) 7_455 ? O171 O171 1.54(10) 6_655 ? O171 O155 1.70(6) 6_655 ? O178 O178 1.53(9) 6_655 ? O191 O141 1.31(3) 6_755 ? O200 O161 1.81(8) 7_554 ? 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 N1L Ru1 N1M 83.2(2) . . ? N1L Ru1 S4A 88.11(16) . . ? N1M Ru1 S4A 171.34(17) . . ? N1L Ru1 S2A 179.22(17) . . ? N1M Ru1 S2A 96.00(17) . . ? S4A Ru1 S2A 92.66(8) . . ? N1L Ru1 S3A 96.69(17) . . ? N1M Ru1 S3A 94.46(16) . . ? S4A Ru1 S3A 86.18(7) . . ? S2A Ru1 S3A 83.21(8) . . ? N1L Ru1 S1A 96.60(17) . . ? N1M Ru1 S1A 95.53(16) . . ? S4A Ru1 S1A 85.78(7) . . ? S2A Ru1 S1A 83.61(7) . . ? S3A Ru1 S1A 164.21(7) . . ? N7L Ru2 N7O 84.1(2) . . ? N7L Ru2 S4B 87.55(17) . . ? N7O Ru2 S4B 171.70(17) . . ? N7L Ru2 S2B 178.67(18) . . ? N7O Ru2 S2B 96.34(18) . . ? S4B Ru2 S2B 91.97(9) . . ? N7L Ru2 S1B 97.94(17) . . ? N7O Ru2 S1B 94.93(17) . . ? S4B Ru2 S1B 86.04(7) . . ? S2B Ru2 S1B 83.26(8) . . ? N7L Ru2 S3B 95.94(17) . . ? N7O Ru2 S3B 94.74(16) . . ? S4B Ru2 S3B 86.26(7) . . ? S2B Ru2 S3B 82.79(7) . . ? S1B Ru2 S3B 163.81(7) . . ? N13P Ru3 N13L 85.4(3) . . ? N13P Ru3 S2C 169.7(2) . . ? N13L Ru3 S2C 84.3(3) . . ? N13P Ru3 S4C 85.2(2) . . ? N13L Ru3 S4C 170.5(3) . . ? S2C Ru3 S4C 105.10(15) . . ? N13P Ru3 S3C 96.9(2) . . ? N13L Ru3 S3C 96.0(2) . . ? S2C Ru3 S3C 85.18(13) . . ? S4C Ru3 S3C 84.46(12) . . ? N13P Ru3 S1C 96.1(2) . . ? N13L Ru3 S1C 97.4(2) . . ? S2C Ru3 S1C 84.30(14) . . ? S4C Ru3 S1C 84.27(13) . . ? S3C Ru3 S1C 162.03(10) . . ? N7P Ru4 N7M 83.4(3) . . ? N7P Ru4 S4D 178.1(3) . . ? N7M Ru4 S4D 98.1(3) . . ? N7P Ru4 S2D 87.1(2) . . ? N7M Ru4 S2D 170.5(3) . . ? S4D Ru4 S2D 91.42(17) . . ? N7P Ru4 S3D 96.7(3) . . ? N7M Ru4 S3D 94.5(2) . . ? S4D Ru4 S3D 84.38(15) . . ? S2D Ru4 S3D 86.46(15) . . ? N7P Ru4 S1D 95.9(3) . . ? N7M Ru4 S1D 95.6(2) . . ? S4D Ru4 S1D 82.80(14) . . ? S2D Ru4 S1D 85.46(14) . . ? S3D Ru4 S1D 164.65(11) . . ? N13O Ru5 N13M 82.4(2) . . ? N13O Ru5 S4E 88.2(2) . . ? N13M Ru5 S4E 170.66(19) . . ? N13O Ru5 S2E 176.6(2) . . ? N13M Ru5 S2E 94.23(19) . . ? S4E Ru5 S2E 95.10(13) . . ? N13O Ru5 S3E 96.11(18) . . ? N13M Ru5 S3E 95.02(19) . . ? S4E Ru5 S3E 85.60(10) . . ? S2E Ru5 S3E 83.50(10) . . ? N13O Ru5 S1E 97.07(18) . . ? N13M Ru5 S1E 95.48(19) . . ? S4E Ru5 S1E 85.97(10) . . ? S2E Ru5 S1E 83.86(10) . . ? S3E Ru5 S1E 164.11(8) . . ? N1P Ru6 N1O 84.0(3) . . ? N1P Ru6 S4FA 178.1(2) . . ? N1O Ru6 S4FA 97.7(2) . . ? N1P Ru6 S2F 88.7(2) . . ? N1O Ru6 S2F 172.5(2) . . ? S4FA Ru6 S2F 89.65(15) . . ? N1P Ru6 S3F 95.8(2) . . ? N1O Ru6 S3F 95.77(19) . . ? S4FA Ru6 S3F 84.99(13) . . ? S2F Ru6 S3F 86.55(10) . . ? N1P Ru6 S1F 97.4(2) . . ? N1O Ru6 S1F 94.70(19) . . ? S4FA Ru6 S1F 81.55(13) . . ? S2F Ru6 S1F 84.63(10) . . ? S3F Ru6 S1F 163.93(9) . . ? N1P Ru6 S4FB 164.5(4) . . ? N1O Ru6 S4FB 81.0(4) . . ? S4FA Ru6 S4FB 17.3(3) . . ? S2F Ru6 S4FB 106.4(4) . . ? S3F Ru6 S4FB 81.9(3) . . ? S1F Ru6 S4FB 87.7(3) . . ? C6L N1L C2L 117.7(6) . . ? C6L N1L Ru1 122.4(5) . . ? C2L N1L Ru1 119.9(5) . . ? N1L C2L C3L 123.2(7) . . ? C2L C3L C4L 118.6(7) . . ? C5L C4L C3L 119.4(7) . . ? C5L C4L C19L 119.6(7) . . ? C3L C4L C19L 121.0(6) . . ? C4L C5L C6L 117.9(7) . . ? N1L C6L C5L 123.1(7) . . ? C8L N7L C12L 117.1(7) . . ? C8L N7L Ru2 121.2(5) . . ? C12L N7L Ru2 121.6(5) . . ? N7L C8L C9L 123.8(7) . . ? C8L C9L C10L 118.9(8) . . ? C11L C10L C9L 117.7(7) . . ? C11L C10L C21L 121.1(6) . . ? C9L C10L C21L 121.2(7) . . ? C10L C11L C12L 120.0(7) . . ? N7L C12L C11L 122.4(7) . . ? C14L N13L C18L 117.0(8) . . ? C14L N13L Ru3 120.3(7) . . ? C18L N13L Ru3 122.5(6) . . ? N13L C14L C15L 122.7(9) . . ? C14L C15L C16L 120.6(8) . . ? C17L C16L C15L 117.3(8) . . ? C17L C16L C23L 121.4(8) . . ? C15L C16L C23L 121.3(7) . . ? C18L C17L C16L 118.7(9) . . ? N13L C18L C17L 123.6(9) . . ? N24L C19L N20L 124.2(6) . . ? N24L C19L C4L 118.1(6) . . ? N20L C19L C4L 117.7(6) . . ? C21L N20L C19L 115.1(6) . . ? N22L C21L N20L 124.7(7) . . ? N22L C21L C10L 117.9(6) . . ? N20L C21L C10L 117.4(6) . . ? C21L N22L C23L 115.3(6) . . ? N24L C23L N22L 125.0(7) . . ? N24L C23L C16L 116.4(7) . . ? N22L C23L C16L 118.6(6) . . ? C23L N24L C19L 115.5(6) . . ? C6M N1M C2M 117.3(7) . . ? C6M N1M Ru1 122.0(5) . . ? C2M N1M Ru1 120.3(5) . . ? N1M C2M C3M 123.5(7) . . ? C2M C3M C4M 119.0(7) . . ? C5M C4M C3M 116.8(7) . . ? C5M C4M C19M 123.2(7) . . ? C3M C4M C19M 120.0(7) . . ? C4M C5M C6M 120.7(7) . . ? N1M C6M C5M 122.7(7) . . ? C8M N7M C12M 115.1(8) . . ? C8M N7M Ru4 124.0(6) . . ? C12M N7M Ru4 120.3(7) . . ? N7M C8M C9M 125.5(9) . . ? C8M C9M C10M 118.3(9) . . ? C11M C10M C9M 116.6(8) . . ? C11M C10M C21M 122.3(8) . . ? C9M C10M C21M 121.1(8) . . ? C12M C11M C10M 121.8(8) . . ? N7M C12M C11M 122.7(10) . . ? C14M N13M C18M 115.8(7) . . ? C14M N13M Ru5 121.7(6) . . ? C18M N13M Ru5 122.2(5) . . ? N13M C14M C15M 124.7(8) . . ? C14M C15M C16M 119.8(8) . . ? C15M C16M C17M 117.3(8) . . ? C15M C16M C23M 122.4(7) . . ? C17M C16M C23M 120.2(8) . . ? C18M C17M C16M 118.2(8) . . ? N13M C18M C17M 124.1(8) . . ? N20M C19M N24M 126.7(7) . . ? N20M C19M C4M 116.4(7) . . ? N24M C19M C4M 116.9(7) . . ? C19M N20M C21M 114.3(7) . . ? N22M C21M N20M 124.5(8) . . ? N22M C21M C10M 118.8(7) . . ? N20M C21M C10M 116.7(8) . . ? C23M N22M C21M 114.9(7) . . ? N22M C23M N24M 125.4(7) . . ? N22M C23M C16M 118.6(7) . . ? N24M C23M C16M 116.0(7) . . ? C19M N24M C23M 114.2(7) . . ? C2O N1O C6O 116.1(8) . . ? C2O N1O Ru6 123.8(6) . . ? C6O N1O Ru6 119.9(6) . . ? N1O C2O C3O 123.0(8) . . ? C4O C3O C2O 121.6(7) . . ? C3O C4O C5O 116.8(7) . . ? C3O C4O C19O 125.2(7) . . ? C5O C4O C19O 118.0(7) . . ? C6O C5O C4O 118.2(8) . . ? C5O C6O N1O 124.2(9) . . ? C12O N7O C8O 117.0(6) . . ? C12O N7O Ru2 120.5(5) . . ? C8O N7O Ru2 121.7(5) . . ? C9O C8O N7O 122.0(7) . . ? C8O C9O C10O 120.9(7) . . ? C11O C10O C9O 117.7(7) . . ? C11O C10O C21O 119.8(7) . . ? C9O C10O C21O 122.5(7) . . ? C12O C11O C10O 118.8(7) . . ? N7O C12O C11O 123.7(7) . . ? C14O N13O C18O 115.6(7) . . ? C14O N13O Ru5 120.9(5) . . ? C18O N13O Ru5 123.4(6) . . ? N13O C14O C15O 125.0(8) . . ? C14O C15O C16O 118.5(8) . . ? C17O C16O C15O 117.0(8) . . ? C17O C16O C23O 122.1(7) . . ? C15O C16O C23O 120.8(8) . . ? C18O C17O C16O 118.3(8) . . ? N13O C18O C17O 125.4(8) . . ? N24O C19O N20O 125.6(7) . . ? N24O C19O C4O 118.6(7) . . ? N20O C19O C4O 115.8(7) . . ? C21O N20O C19O 114.3(6) . . ? N20O C21O N22O 125.1(7) . . ? N20O C21O C10O 117.4(7) . . ? N22O C21O C10O 117.4(7) . . ? C23O N22O C21O 115.2(7) . . ? N22O C23O N24O 123.3(7) . . ? N22O C23O C16O 118.8(7) . . ? N24O C23O C16O 117.8(7) . . ? C19O N24O C23O 116.5(7) . . ? C2P N1P C6P 118.1(8) . . ? C2P N1P Ru6 122.5(6) . . ? C6P N1P Ru6 119.2(6) . . ? N1P C2P C3P 123.1(9) . . ? C2P C3P C4P 120.8(9) . . ? C5P C4P C3P 116.4(9) . . ? C5P C4P C19P 122.4(8) . . ? C3P C4P C19P 121.1(9) . . ? C4P C5P C6P 121.5(9) . . ? N1P C6P C5P 120.1(9) . . ? C12P N7P C8P 115.5(9) . . ? C12P N7P Ru4 121.8(8) . . ? C8P N7P Ru4 122.4(7) . . ? N7P C8P C9P 124.4(10) . . ? C10P C9P C8P 119.4(11) . . ? C9P C10P C11P 117.5(10) . . ? C9P C10P C21P 121.9(10) . . ? C11P C10P C21P 120.7(10) . . ? C12P C11P C10P 117.8(11) . . ? N7P C12P C11P 125.3(11) . . ? C18P N13P C14P 116.2(8) . . ? C18P N13P Ru3 121.8(6) . . ? C14P N13P Ru3 121.1(7) . . ? N13P C14P C15P 124.1(11) . . ? C16P C15P C14P 119.5(10) . . ? C15P C16P C17P 116.8(10) . . ? C15P C16P C23P 123.1(9) . . ? C17P C16P C23P 120.1(9) . . ? C18P C17P C16P 121.0(10) . . ? N13P C18P C17P 122.2(9) . . ? N24P C19P N20P 123.9(9) . . ? N24P C19P C4P 118.4(9) . . ? N20P C19P C4P 117.7(8) . . ? C21P N20P C19P 115.1(9) . . ? N22P C21P N20P 125.7(10) . . ? N22P C21P C10P 116.9(9) . . ? N20P C21P C10P 117.4(9) . . ? C21P N22P C23P 115.8(9) . . ? N22P C23P N24P 124.3(9) . . ? N22P C23P C16P 119.1(9) . . ? N24P C23P C16P 116.6(9) . . ? C19P N24P C23P 115.2(8) . . ? C1A S1A C8A 101.0(4) . . ? C1A S1A Ru1 104.3(3) . . ? C8A S1A Ru1 102.2(3) . . ? C2A S2A C3A 107.3(5) . . ? C2A S2A Ru1 101.6(3) . . ? C3A S2A Ru1 100.8(3) . . ? C5A S3A C4A 102.3(4) . . ? C5A S3A Ru1 103.1(3) . . ? C4A S3A Ru1 103.5(3) . . ? C6A S4A C7A 105.7(4) . . ? C6A S4A Ru1 103.4(3) . . ? C7A S4A Ru1 104.0(3) . . ? C2A C1A S1A 112.3(5) . . ? C1A C2A S2A 106.5(6) . . ? C4A C3A S2A 105.4(7) . . ? C3A C4A S3A 112.5(6) . . ? C6A C5A S3A 112.2(6) . . ? C5A C6A S4A 106.4(6) . . ? C8A C7A S4A 106.1(6) . . ? C7A C8A S1A 114.2(6) . . ? C8B S1B C1B 100.4(5) . . ? C8B S1B Ru2 103.6(3) . . ? C1B S1B Ru2 104.3(3) . . ? C2B S2B C3B 106.6(5) . . ? C2B S2B Ru2 102.3(3) . . ? C3B S2B Ru2 102.3(3) . . ? C5B S3B C4B 102.4(4) . . ? C5B S3B Ru2 102.0(3) . . ? C4B S3B Ru2 104.2(3) . . ? C6B S4B C7B 105.0(4) . . ? C6B S4B Ru2 104.0(3) . . ? C7B S4B Ru2 104.4(3) . . ? C2B C1B S1B 112.9(6) . . ? C1B C2B S2B 107.7(7) . . ? C4B C3B S2B 105.5(6) . . ? C3B C4B S3B 113.5(5) . . ? C6B C5B S3B 114.2(6) . . ? C5B C6B S4B 105.8(5) . . ? C8B C7B S4B 105.6(6) . . ? C7B C8B S1B 113.9(6) . . ? C8C S1C C1C 99.4(7) . . ? C8C S1C Ru3 104.3(5) . . ? C1C S1C Ru3 103.5(6) . . ? C3C S2C C2C 107.7(9) . . ? C3C S2C Ru3 107.0(8) . . ? C2C S2C Ru3 106.9(6) . . ? C4C S3C C5C 100.9(6) . . ? C4C S3C Ru3 103.2(5) . . ? C5C S3C Ru3 103.6(5) . . ? C7C S4C C6C 105.8(9) . . ? C7C S4C Ru3 107.2(6) . . ? C6C S4C Ru3 107.1(6) . . ? C2C C1C S1C 116.4(11) . . ? C1C C2C S2C 106.6(10) . . ? S2C C3C C4C 112.1(13) . . ? C3C C4C S3C 109.4(16) . . ? C6C C5C S3C 116.4(10) . . ? C5C C6C S4C 107.4(11) . . ? S4C C7C C8C 106.7(10) . . ? C7C C8C S1C 110.0(12) . . ? C8D S1D C1D 102.7(6) . . ? C8D S1D Ru4 104.1(5) . . ? C1D S1D Ru4 103.3(5) . . ? C2D S2D C3D 109.3(11) . . ? C2D S2D Ru4 105.6(5) . . ? C3D S2D Ru4 101.5(6) . . ? C4D S3D C5D 99.4(9) . . ? C4D S3D Ru4 102.2(7) . . ? C5D S3D Ru4 105.1(6) . . ? C7D S4D C6D 111.5(9) . . ? C7D S4D Ru4 101.9(5) . . ? C6D S4D Ru4 100.0(6) . . ? C2D C1D S1D 115.0(12) . . ? C1D C2D S2D 106.3(9) . . ? C4D C3D S2D 107.3(14) . . ? C3D C4D S3D 116.5(14) . . ? C6D C5D S3D 109.1(11) . . ? C5D C6D S4D 110.1(14) . . ? C8D C7D S4D 111.5(11) . . ? C7D C8D S1D 114.6(10) . . ? C8E S1E C1E 101.4(6) . . ? C8E S1E Ru5 101.6(4) . . ? C1E S1E Ru5 103.8(4) . . ? C3E S2E C2E 111.7(8) . . ? C3E S2E Ru5 102.7(5) . . ? C2E S2E Ru5 102.7(5) . . ? C5E S3E C4E 101.2(5) . . ? C5E S3E Ru5 103.5(4) . . ? C4E S3E Ru5 103.9(3) . . ? C6E S4E C7E 107.8(7) . . ? C6E S4E Ru5 104.1(5) . . ? C7E S4E Ru5 104.2(4) . . ? C2E C1E S1E 111.8(8) . . ? C1E C2E S2E 105.7(10) . . ? C4E C3E S2E 111.4(11) . . ? C3E C4E S3E 110.8(8) . . ? C6E C5E S3E 112.7(8) . . ? C5E C6E S4E 109.4(9) . . ? C8E C7E S4E 105.6(8) . . ? C7E C8E S1E 115.7(8) . . ? C8FA S1F C8FB 16.1(15) . . ? C8FA S1F C1F 105.5(8) . . ? C8FB S1F C1F 95(2) . . ? C8FA S1F Ru6 106.1(5) . . ? C8FB S1F Ru6 97.1(15) . . ? C1F S1F Ru6 103.0(4) . . ? C4F S3F C5FB 106.9(17) . . ? C4F S3F C5FA 99.9(10) . . ? C5FB S3F C5FA 9.6(19) . . ? C4F S3F Ru6 102.7(4) . . ? C5FB S3F Ru6 106.8(13) . . ? C5FA S3F Ru6 102.6(6) . . ? C2F C1F S1F 113.4(9) . . ? C1F C2F S2F 105.2(9) . . ? C2F S2F C3F 105.4(6) . . ? C2F S2F Ru6 104.8(4) . . ? C3F S2F Ru6 103.6(4) . . ? C4F C3F S2F 104.6(7) . . ? C3F C4F S3F 113.4(8) . . ? C6FA C5FA S3F 111.1(14) . . ? C5FA C6FA S4FA 104.7(10) . . ? C7FA S4FA C6FA 105.2(8) . . ? C7FA S4FA Ru6 101.0(5) . . ? C6FA S4FA Ru6 99.0(5) . . ? C8FA C7FA S4FA 109.7(11) . . ? C7FA C8FA S1F 111.0(11) . . ? C7FB S4FB C6FB 109.4(19) . . ? C7FB S4FB Ru6 98.7(17) . . ? C6FB S4FB Ru6 110.3(14) . . ? C6FB C5FB S3F 115(3) . . ? C5FB C6FB S4FB 104(2) . . ? C8FB C7FB S4FB 100(3) . . ? C7FB C8FB S1F 120(3) . . ? O1G C10G C12G 112.7(11) . . ? O1G C10G C11G 107.9(11) . . ? C12G C10G C11G 111.2(11) . . ? O1G C10G C13G 107.7(9) . . ? C12G C10G C13G 109.5(11) . . ? C11G C10G C13G 107.7(10) . . ? C10G C11G C14G 111.9(10) . . ? C10G C12G C16G 109.8(10) . . ? C18G C13G C10G 110.7(9) . . ? C15G C14G C11G 107.2(11) . . ? C15G C14G C19G 108.4(12) . . ? C11G C14G C19G 106.2(11) . . ? C16G C15G C14G 111.2(10) . . ? C15G C16G C12G 107.1(11) . . ? C15G C16G C17G 111.9(12) . . ? C12G C16G C17G 110.5(12) . . ? C16G C17G C18G 107.3(10) . . ? C19G C18G C13G 111.8(12) . . ? C19G C18G C17G 110.6(12) . . ? C13G C18G C17G 106.4(11) . . ? C18G C19G C14G 110.7(9) . . ? O2G C20G C21G 103.8(15) . . ? O2G C20G C22G 115.7(19) . . ? C21G C20G C22G 108(2) . . ? O2G C20G C23G 108.1(16) . . ? C21G C20G C23G 104(2) . . ? C22G C20G C23G 115.6(19) . . ? C20G C21G C24G 108.5(14) . . ? C20G C22G C26G 112.4(15) . . ? C20G C23G C28G 106.6(16) . . ? C29G C24G C25G 114.6(16) . . ? C29G C24G C21G 99.3(19) . . ? C25G C24G C21G 102.2(16) . . ? C26G C25G C24G 115.0(16) . . ? C27G C26G C25G 120.5(19) . . ? C27G C26G C22G 104.1(17) . . ? C25G C26G C22G 86.9(18) . . ? C26G C27G C28G 116.6(19) . . ? C27G C28G C29G 117.1(19) . . ? C27G C28G C23G 106(2) . . ? C29G C28G C23G 108(2) . . ? C28G C29G C24G 111(2) . . ? O3G C30G C32G 107.7(13) . . ? O3G C30G C31G 110.1(13) . . ? C32G C30G C31G 110.5(15) . . ? O3G C30G C33G 109.8(12) . . ? C32G C30G C33G 111.0(15) . . ? C31G C30G C33G 107.7(16) . . ? C30G C31G C34G 111.3(12) . . ? C30G C32G C36G 111.0(13) . . ? C38G C33G C30G 109.7(13) . . ? C31G C34G C35G 108.8(15) . . ? C31G C34G C39G 106.1(16) . . ? C35G C34G C39G 106.6(15) . . ? C36G C35G C34G 111.2(12) . . ? C35G C36G C37G 112.0(14) . . ? C35G C36G C32G 106.2(15) . . ? C37G C36G C32G 110.2(14) . . ? C36G C37G C38G 108.0(13) . . ? C39G C38G C33G 109.1(16) . . ? C39G C38G C37G 110.6(14) . . ? C33G C38G C37G 108.7(15) . . ? C38G C39G C34G 111.3(14) . . ? C32H C30H O3H 110.7(17) . . ? C32H C30H C31H 111.0(17) . . ? O3H C30H C31H 108.1(17) . . ? C32H C30H C33H 109.2(18) . . ? O3H C30H C33H 108.7(16) . . ? C31H C30H C33H 109.1(18) . . ? C30H C31H C34H 111.9(16) . . ? C30H C32H C36H 112.5(17) . . ? C38H C33H C30H 107.5(14) . . ? C31H C34H C35H 109.2(18) . . ? C31H C34H C39H 103.4(18) . . ? C35H C34H C39H 107.7(18) . . ? C36H C35H C34H 112.7(16) . . ? C35H C36H C37H 108.3(19) . . ? C35H C36H C32H 104.6(18) . . ? C37H C36H C32H 112.6(18) . . ? C36H C37H C38H 107.7(16) . . ? C39H C38H C33H 111.5(19) . . ? C39H C38H C37H 109.0(19) . . ? C33H C38H C37H 111.1(19) . . ? C38H C39H C34H 110.2(17) . . ? C42G C40G O4G 110(2) . . ? C42G C40G C41G 108.4(18) . . ? O4G C40G C41G 112.3(19) . . ? C42G C40G C43G 113.0(19) . . ? O4G C40G C43G 107.1(18) . . ? C41G C40G C43G 106.4(19) . . ? C40G C41G C44G 113.5(16) . . ? C40G C42G C46G 112.0(16) . . ? C48G C43G C40G 109.0(16) . . ? C41G C44G C45G 108.6(18) . . ? C41G C44G C49G 105.3(18) . . ? C45G C44G C49G 106.9(18) . . ? C46G C45G C44G 111.2(16) . . ? C45G C46G C47G 113.0(19) . . ? C45G C46G C42G 105.4(18) . . ? C47G C46G C42G 107.7(17) . . ? C46G C47G C48G 108.7(16) . . ? C49G C48G C43G 112(2) . . ? C49G C48G C47G 110.9(19) . . ? C43G C48G C47G 107.3(19) . . ? C48G C49G C44G 110.0(17) . . ? C42H C40H C41H 114(2) . . ? C42H C40H O4H 110(2) . . ? C41H C40H O4H 106(2) . . ? C42H C40H C43H 108(2) . . ? C41H C40H C43H 108(2) . . ? O4H C40H C43H 110(2) . . ? C40H C41H C44H 111.4(17) . . ? C40H C42H C46H 111.0(16) . . ? C48H C43H C40H 108.7(17) . . ? C41H C44H C45H 107.1(19) . . ? C41H C44H C49H 105.3(19) . . ? C45H C44H C49H 106.9(19) . . ? C46H C45H C44H 114.4(17) . . ? C45H C46H C47H 109(2) . . ? C45H C46H C42H 105.5(19) . . ? C47H C46H C42H 111(2) . . ? C46H C47H C48H 106.5(17) . . ? C49H C48H C43H 111(2) . . ? C49H C48H C47H 111(2) . . ? C43H C48H C47H 110(2) . . ? C48H C49H C44H 109.6(18) . . ? C2Q N1Q C6Q 112.1(14) . . ? N1Q C2Q C3Q 129.7(16) . . ? C2Q C3Q C4Q 115.9(12) . . ? C5Q C4Q C3Q 117.3(13) . . ? C5Q C4Q C13Q 122.5(13) . . ? C3Q C4Q C13Q 120.3(10) . . ? C6Q C5Q C4Q 120.2(15) . . ? C5Q C6Q N1Q 124.7(12) . . ? C8Q N7Q C8Q 116.0(15) . 2_755 ? N7Q C8Q C9Q 124.0(16) . . ? C8Q C9Q C10Q 119.1(15) . . ? C9Q C10Q C9Q 117.9(14) 2_755 . ? C9Q C10Q C11Q 121.1(7) 2_755 . ? C9Q C10Q C11Q 121.1(7) . . ? N12Q C11Q N12Q 123.9(14) 2_755 . ? N12Q C11Q C10Q 118.0(7) 2_755 . ? N12Q C11Q C10Q 118.0(7) . . ? C11Q N12Q C13Q 116.7(13) . . ? N12Q C13Q N14Q 123.7(13) . . ? N12Q C13Q C4Q 119.3(13) . . ? N14Q C13Q C4Q 117.0(9) . . ? C13Q N14Q C13Q 115.2(13) . 2_755 ? C2R N1R C6R 120.0 . . ? C3R C2R N1R 120.0 . . ? C2R C3R C4R 120.0 . . ? C5R C4R C3R 120.0 . . ? C5R C4R C13R 123.7(15) . . ? C3R C4R C13R 116.3(15) . . ? C4R C5R C6R 120.0 . . ? C5R C6R N1R 120.0 . . ? C8R N7R C8R 119(3) . 6_655 ? N7R C8R C9R 122(2) . . ? C8R C9R C10R 120(2) . . ? C9R C10R C9R 116(3) 6_655 . ? C9R C10R C11R 122.2(13) 6_655 . ? C9R C10R C11R 122.2(13) . . ? N12R C11R N12R 136(3) . 6_655 ? N12R C11R C10R 111.8(15) . . ? N12R C11R C10R 111.8(15) 6_655 . ? C11R N12R C13R 105(2) . . ? N14R C13R N12R 130(2) . . ? N14R C13R C4R 120.7(16) . . ? N12R C13R C4R 109.3(19) . . ? C13R N14R C13R 114(2) . 6_655 ? O3N N1N O1N 116.6(12) . . ? O3N N1N O2N 121.2(12) . . ? O1N N1N O2N 122.1(12) . . ? O6N N2N O5N 115.5(10) . . ? O6N N2N O4N 122.1(8) . . ? O5N N2N O4N 122.3(10) . . ? O9N N3N O8N 121.6(16) . . ? O9N N3N O7N 123.2(16) . . ? O8N N3N O7N 115.2(15) . . ? O9M N3M O8M 119(2) . . ? O9M N3M O7M 124(2) . . ? O8M N3M O7M 116.6(19) . . ? O10N N4N O12N 119.5(11) . . ? O10N N4N O11N 117.4(12) . . ? O12N N4N O11N 122.8(11) . . ? O15N N5N O14N 121.4(19) . . ? O15N N5N O13N 121.9(17) . . ? O14N N5N O13N 116.7(19) . . ? O18N N6N O16N 124.8(19) . . ? O18N N6N O17N 122(2) . . ? O16N N6N O17N 113.2(18) . . ? O21N N7N O21N 177(2) 2_755 . ? O21N N7N O20N 119.1(13) 2_755 2_755 ? O21N N7N O20N 61.3(13) . 2_755 ? O21N N7N O20N 61.3(13) 2_755 . ? O21N N7N O20N 119.1(13) . . ? O20N N7N O20N 165.0(15) 2_755 . ? O21N N7N O19N 44.8(12) 2_755 . ? O21N N7N O19N 135.1(12) . . ? O20N N7N O19N 74.8(9) 2_755 . ? O20N N7N O19N 105.7(8) . . ? O21N N7N O19N 135.1(12) 2_755 2_755 ? O21N N7N O19N 44.8(12) . 2_755 ? O20N N7N O19N 105.7(8) 2_755 2_755 ? O20N N7N O19N 74.8(9) . 2_755 ? O19N N7N O19N 176.8(16) . 2_755 ? O21N O19N N7N 55.0(11) 2_755 . ? O21N O19N O20N 106.4(15) 2_755 2_755 ? N7N O19N O20N 51.8(7) . 2_755 ? O21N O20N N7N 51.5(8) 2_755 . ? O21N O20N O19N 104.4(10) 2_755 2_755 ? N7N O20N O19N 53.4(6) . 2_755 ? O19N O21N N7N 80.3(13) 2_755 . ? O19N O21N O20N 146.5(18) 2_755 2_755 ? N7N O21N O20N 67.2(12) . 2_755 ? O24N N8N O23N 110(2) . . ? O24N N8N O22N 129(3) . . ? O23N N8N O22N 110(2) . . ? O27N N9N O26N 116(2) . . ? O27N N9N O25N 130(2) . . ? O26N N9N O25N 113(2) . . ? O162 O110 O143 50(3) . . ? O162 O143 O110 44(2) . . ? O162 O143 O190 116(4) . . ? O110 O143 O190 73(3) . . ? O163 O154 O155 101(3) . . ? O171 O155 O155 91(5) . 6_655 ? O171 O155 O154 105(5) . . ? O155 O155 O154 153(6) 6_655 . ? O171 O155 O171 62(4) . 6_655 ? O155 O155 O171 42(2) 6_655 6_655 ? O154 O155 O171 130(4) . 6_655 ? O110 O162 O143 87(5) . . ? O155 O171 O171 77(3) . 6_655 ? O155 O171 O155 47(5) . 6_655 ? O171 O171 O155 41(2) 6_655 6_655 ? O122 O190 O143 165(3) . . ? O141 O191 O141 161(8) 6_755 . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.92 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.009 _refine_diff_density_min -1.281 _refine_diff_density_rms 0.128 #==END