#------------------------------------------------------------------------------ #$Date: 2026-06-26 23:55:25 +0100 (Fri, 26 Jun 2026) $ #$Revision: 306664 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577446.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1577446 loop_ _publ_author_name 'Koshelev, Ivan V.' 'Selikhov, Alexander N.' 'Cherkasov, Anton' 'Aysin, Rinat R.' 'Trifonov, Alexander A.' _publ_section_title ; Highly regio- and E-stereoselective C=C bond transposition catalyzed by tris(benzhydryl) sodium calciate. Proof of synergy: one metal is good, but two are better ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC03562K _journal_year 2026 _chemical_absolute_configuration unk _chemical_formula_moiety 'C27 H43 N2 Na' _chemical_formula_sum 'C27 H43 N2 Na' _chemical_formula_weight 418.62 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2025-07-02 deposited with the CCDC. 2026-06-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 28 _cell_length_a 10.2287(3) _cell_length_b 29.1158(9) _cell_length_c 62.3989(15) _cell_measurement_reflns_used 16715 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.4340 _cell_measurement_theta_min 3.4170 _cell_volume 18583.4(9) _computing_cell_refinement 'CAP 40.84a' _computing_data_collection 'CAP 40.84a' _computing_data_reduction 'CAP 40.84a' _computing_structure_refinement 'SHELXL 2018/3' _computing_structure_solution 'SHELXT 2014/5' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Rigaku OD Xcalibur E' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1760 _diffrn_reflns_av_unetI/netI 0.1205 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_l_max 74 _diffrn_reflns_limit_l_min -74 _diffrn_reflns_number 259526 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_min 2.893 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_T_max 0.992 _exptl_absorpt_correction_T_min 0.962 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CAP 40.84a' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.047 _exptl_crystal_description prism _exptl_crystal_F_000 6440 _exptl_crystal_size_max 0.730 _exptl_crystal_size_mid 0.340 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.912 _refine_diff_density_min -0.752 _refine_diff_density_rms 0.106 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1823 _refine_ls_number_reflns 32735 _refine_ls_number_restraints 2319 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.2063 _refine_ls_R_factor_gt 0.1609 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+168.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3563 _refine_ls_wR_factor_ref 0.3847 _reflns_Friedel_coverage 0.833 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 21037 _reflns_number_total 32735 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc03562k2.cif _cod_data_source_block nacarbtmeda _cod_database_code 1577446 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.948 _shelx_estimated_absorpt_t_max 0.990 _shelx_res_file ; TITL nacarbtmeda [P2(1)2(1)2(1)] nacarbtmeda.res created by SHELXL-2018/3 at 13:17:30 on 18-Sep-2020 CELL 0.71073 10.2287 29.1158 62.3989 90.000 90.000 90.000 ZERR 28.000 0.0003 0.0009 0.0015 0.000 0.000 0.000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N NA UNIT 756 1204 56 28 SIZE 0.73 0.34 0.14 TEMP -173.0 L.S. 10 BOND $H LIST 4 FMAP 2 PLAN 20 OMIT -1 1 14 OMIT 1 1 14 OMIT 0 1 12 OMIT -2 2 22 OMIT 3 1 7 OMIT 0 1 30 OMIT 1 1 27 OMIT -3 1 7 OMIT -1 6 11 OMIT -3 1 21 OMIT 3 1 21 OMIT -3 2 23 OMIT -1 3 21 OMIT -1 1 22 OMIT -2 1 22 OMIT 1 3 21 OMIT 2 3 48 OMIT -1 1 27 OMIT -1 2 22 OMIT -1 5 21 OMIT -3 4 23 OMIT 1 6 11 OMIT 1 5 21 OMIT 1 1 29 OMIT -2 9 18 OMIT 1 1 20 OMIT 0 1 16 OMIT 3 4 11 OMIT -3 4 11 OMIT -1 1 29 OMIT 0 1 32 OMIT 2 9 18 RIGU 0.001 0.001 BUMP 0.02 DFIX 21.0 0.005 C1 H1 DFIX 31.0 0.01 H1 C2 H1 C8 FLAT 0.03 C1 C2 C8 H1 DFIX 41.0 0.005 C1 C2 C1 C8 DFIX 21.0 0.005 C28 H28 DFIX 31.0 0.01 H28 C29 H28 C35 FLAT 0.03 C28 C29 C35 H28 DFIX 41.0 0.005 C28 C29 C28 C35 DFIX 21.0 0.005 C55 H55 DFIX 31.0 0.01 H55 C56 H55 C62 FLAT 0.03 C55 C56 C62 H55 DFIX 41.0 0.005 C55 C56 C55 C62 DFIX 21.0 0.005 C82 H82 DFIX 31.0 0.01 H82 C83 H82 C89 FLAT 0.03 C82 C83 C89 H82 DFIX 41.0 0.005 C82 C83 C82 C89 DFIX 21.0 0.005 C109 H109 DFIX 31.0 0.01 H109 C110 H109 C116 FLAT 0.03 C109 C110 C116 H109 DFIX 41.0 0.005 C109 C110 C109 C116 DFIX 21.0 0.005 C136 H136 DFIX 31.0 0.01 H136 C137 H136 C143 FLAT 0.03 C136 C137 C143 H136 DFIX 41.0 0.005 C136 C137 C136 C143 DFIX 21.0 0.005 C163 H163 DFIX 31.0 0.01 H163 C164 H163 C170 FLAT 0.03 C163 C164 C170 H163 DFIX 41.0 0.005 C163 C164 C163 C170 DFIX 51.0 0.005 C14 C15 C14 C16 C14 C17 DFIX 61.0 0.01 C15 C16 C16 C17 C17 C15 DFIX 51.0 0.005 C18 C19 C18 C20 C18 C21 DFIX 61.0 0.01 C19 C20 C20 C21 C21 C19 DFIX 51.0 0.005 C41 C42 C41 C43 C41 C44 DFIX 61.0 0.01 C42 C43 C43 C44 C44 C42 DFIX 51.0 0.005 C45 C46 C45 C47 C45 C48 DFIX 61.0 0.01 C46 C47 C47 C48 C48 C46 DFIX 51.0 0.005 C68 C69 C68 C70 C68 C71 DFIX 61.0 0.01 C69 C70 C70 C71 C71 C69 DFIX 51.0 0.005 C72 C73 C72 C74 C72 C75 DFIX 61.0 0.01 C73 C74 C74 C75 C75 C73 DFIX 51.0 0.005 C95 C96 C95 C97 C95 C98 DFIX 61.0 0.01 C96 C97 C97 C98 C98 C96 DFIX 51.0 0.005 C99 C100 C99 C101 C99 C102 DFIX 61.0 0.01 C100 C101 C101 C102 C102 C100 DFIX 51.0 0.005 C122 C123 C122 C124 C122 C125 DFIX 61.0 0.01 C123 C124 C124 C125 C125 C123 DFIX 51.0 0.005 C126 C127 C126 C128 C126 C129 DFIX 61.0 0.01 C127 C128 C128 C129 C129 C127 DFIX 51.0 0.005 C149 C150 C149 C151 C149 C152 DFIX 61.0 0.01 C150 C151 C151 C152 C152 C150 DFIX 51.0 0.005 C153 C154 C153 C155 C153 C156 DFIX 61.0 0.01 C154 C155 C155 C156 C156 C154 DFIX 51.0 0.005 C176 C177 C176 C178 C176 C179 DFIX 61.0 0.01 C177 C178 C178 C179 C179 C177 DFIX 51.0 0.005 C180 C181 C180 C182 C180 C183 DFIX 61.0 0.01 C181 C182 C182 C183 C183 C181 DFIX 71.0 0.005 C22 C23 DFIX 81.0 0.005 N1 C22 N2 C23 DFIX 91.0 0.005 N1 C24 N1 C25 N2 C26 N2 C27 DFIX 101.0 0.01 C24 C25 C26 C27 DFIX 71.0 0.005 C49 C50 DFIX 81.0 0.005 N3 C49 N4 C50 DFIX 91.0 0.005 N3 C51 N3 C52 N4 C53 N4 C54 DFIX 101.0 0.01 C51 C52 C53 C54 DFIX 71.0 0.005 C76 C77 DFIX 81.0 0.005 N5 C76 N6 C77 DFIX 91.0 0.005 N5 C78 N5 C79 N6 C80 N6 C81 DFIX 101.0 0.01 C78 C79 C80 C81 DFIX 71.0 0.005 C103 C104 DFIX 81.0 0.005 N7 C103 N8 C104 DFIX 91.0 0.005 N7 C105 N7 C106 N8 C107 N8 C108 DFIX 101.0 0.01 C105 C106 C107 C108 DFIX 71.0 0.005 C130 C131 DFIX 81.0 0.005 N9 C130 N10 C131 DFIX 91.0 0.005 N9 C132 N9 C133 N10 C134 N10 C135 DFIX 101.0 0.01 C132 C133 C134 C135 DFIX 71.0 0.005 C157 C158 DFIX 81.0 0.005 N11 C157 N12 C158 DFIX 91.0 0.005 N11 C159 N11 C160 N12 C161 N12 C162 DFIX 101.0 0.01 C159 C160 C161 C162 DFIX 71.0 0.005 C184 C185 DFIX 81.0 0.005 N13 C184 N14 C185 DFIX 91.0 0.005 N13 C186 N13 C187 N14 C188 N14 C189 DFIX 101.0 0.01 C186 C187 C188 C189 ISOR 0.01 N14 C19 C179 ACTA WGHT 0.097000 168.000000 FVAR 0.06649 0.99144 2.12022 1.51089 1.52695 2.47520 1.49251 FVAR 1.45952 1.46234 2.37133 NA1 4 0.103303 0.538620 0.515904 11.00000 0.02267 0.03904 = 0.02514 0.00512 -0.00071 -0.00256 C1 1 0.195604 0.514724 0.554350 11.00000 0.02473 0.03286 = 0.02414 0.00215 -0.00547 -0.00649 H1 2 0.276223 0.517974 0.545691 11.00000 -1.20000 AFIX 66 C2 1 0.146526 0.466084 0.556526 11.00000 0.01381 0.03035 = 0.02161 0.00465 -0.00910 0.00048 C3 1 0.189960 0.434993 0.541194 11.00000 0.02337 0.03259 = 0.03222 0.00181 0.00213 -0.00084 AFIX 43 H3A 2 0.248385 0.444756 0.530271 11.00000 -1.20000 AFIX 65 C4 1 0.147910 0.389617 0.541845 11.00000 0.04480 0.03510 = 0.02701 -0.00178 0.00766 -0.00762 AFIX 43 H4A 2 0.177595 0.368368 0.531366 11.00000 -1.20000 AFIX 65 C5 1 0.062425 0.375333 0.557827 11.00000 0.03223 0.03135 = 0.02211 0.00128 -0.00138 -0.00521 C6 1 0.018990 0.406424 0.573159 11.00000 0.03446 0.03116 = 0.02434 0.00212 0.00274 -0.00484 AFIX 43 H6A 2 -0.039435 0.396661 0.584082 11.00000 -1.20000 AFIX 65 C7 1 0.061039 0.451800 0.572509 11.00000 0.02622 0.03059 = 0.02518 0.00224 -0.00160 -0.00206 AFIX 43 H7A 2 0.031354 0.473049 0.582987 11.00000 -1.20000 AFIX 66 C8 1 0.142183 0.559218 0.563191 11.00000 0.02802 0.03191 = 0.02675 0.00159 -0.00510 -0.00647 C9 1 0.025366 0.562095 0.574492 11.00000 0.02594 0.03220 = 0.02356 0.00300 -0.00771 -0.00575 AFIX 43 H9A 2 -0.026882 0.535451 0.576461 11.00000 -1.20000 AFIX 65 C10 1 -0.015004 0.603955 0.582914 11.00000 0.02399 0.03220 = 0.02605 0.00522 -0.00382 -0.00538 AFIX 43 H10A 2 -0.094844 0.605920 0.590638 11.00000 -1.20000 AFIX 65 C11 1 0.061441 0.642939 0.580033 11.00000 0.03536 0.03391 = 0.03651 -0.00752 0.00811 -0.01235 C12 1 0.178258 0.640063 0.568732 11.00000 0.03238 0.03113 = 0.02258 0.00578 0.00180 -0.00732 AFIX 43 H12A 2 0.230505 0.666707 0.566763 11.00000 -1.20000 AFIX 65 C13 1 0.218631 0.598203 0.560310 11.00000 0.03214 0.03292 = 0.03579 0.00058 0.00263 -0.00787 AFIX 43 H13A 2 0.298470 0.596238 0.552586 11.00000 -1.20000 AFIX 0 C14 1 0.013816 0.323355 0.558305 11.00000 0.03136 0.02958 = 0.03159 0.00103 -0.00457 -0.00411 C15 1 -0.084942 0.314028 0.576136 11.00000 0.03751 0.03356 = 0.04903 0.01176 0.00507 -0.00318 AFIX 137 H15A 2 -0.114013 0.282000 0.575347 11.00000 -1.50000 H15B 2 -0.160357 0.334461 0.574424 11.00000 -1.50000 H15C 2 -0.043833 0.319636 0.590078 11.00000 -1.50000 AFIX 0 C16 1 -0.049470 0.311772 0.536881 11.00000 0.06057 0.04823 = 0.04286 -0.00294 -0.01780 -0.01832 AFIX 137 H16A 2 -0.060135 0.278421 0.535689 11.00000 -1.50000 H16B 2 0.006269 0.322815 0.525192 11.00000 -1.50000 H16C 2 -0.135264 0.326629 0.535978 11.00000 -1.50000 AFIX 0 C17 1 0.131727 0.292128 0.561732 11.00000 0.03824 0.03493 = 0.05030 0.01070 0.00446 0.00249 AFIX 137 H17A 2 0.102006 0.260366 0.563541 11.00000 -1.50000 H17B 2 0.179186 0.301902 0.574590 11.00000 -1.50000 H17C 2 0.189738 0.294056 0.549265 11.00000 -1.50000 AFIX 0 C18 1 0.009587 0.690770 0.588270 11.00000 0.05637 0.03856 = 0.05305 -0.01393 0.00391 0.00209 C19 1 -0.091793 0.687543 0.606121 11.00000 0.13381 0.07024 = 0.10415 -0.02953 0.06843 -0.00110 AFIX 137 H19A 2 -0.120842 0.718480 0.610071 11.00000 -1.50000 H19B 2 -0.052851 0.672508 0.618638 11.00000 -1.50000 H19C 2 -0.166846 0.669569 0.601126 11.00000 -1.50000 AFIX 0 C20 1 0.123926 0.719730 0.596142 11.00000 0.09264 0.03670 = 0.11549 -0.02491 -0.02333 -0.00736 AFIX 137 H20A 2 0.090975 0.748720 0.602017 11.00000 -1.50000 H20B 2 0.183051 0.726156 0.584153 11.00000 -1.50000 H20C 2 0.171317 0.702947 0.607322 11.00000 -1.50000 AFIX 0 C21 1 -0.053333 0.716127 0.569445 11.00000 0.13430 0.08448 = 0.06473 -0.02562 -0.02276 0.05621 AFIX 137 H21A 2 -0.052235 0.749245 0.572242 11.00000 -1.50000 H21B 2 -0.143879 0.705764 0.567721 11.00000 -1.50000 H21C 2 -0.004201 0.709620 0.556308 11.00000 -1.50000 AFIX 0 N1 3 -0.091049 0.489675 0.507322 11.00000 0.02438 0.03429 = 0.01037 0.00045 0.00473 -0.00343 N2 3 -0.079911 0.596317 0.508717 11.00000 0.02655 0.03380 = 0.03129 0.00590 -0.00361 -0.00242 C22 1 -0.188781 0.522556 0.499972 11.00000 0.02167 0.03780 = 0.02925 0.00905 -0.00142 -0.00712 AFIX 23 H22A 2 -0.276097 0.507979 0.500736 11.00000 -1.20000 H22B 2 -0.171289 0.530025 0.484762 11.00000 -1.20000 AFIX 0 C23 1 -0.191542 0.566157 0.512586 11.00000 0.02526 0.03591 = 0.03907 0.00859 -0.00078 -0.00003 AFIX 23 H23A 2 -0.272768 0.583040 0.509068 11.00000 -1.20000 H23B 2 -0.194482 0.558453 0.528032 11.00000 -1.20000 AFIX 0 C24 1 -0.066011 0.454386 0.491239 11.00000 0.05369 0.04230 = 0.01849 -0.00787 0.01237 -0.00686 AFIX 137 H24A 2 -0.146578 0.437147 0.488493 11.00000 -1.50000 H24B 2 0.001699 0.433397 0.496487 11.00000 -1.50000 H24C 2 -0.036337 0.468909 0.477932 11.00000 -1.50000 AFIX 0 C25 1 -0.134840 0.467047 0.527001 11.00000 0.02266 0.03666 = 0.01101 0.00101 0.00413 -0.00458 AFIX 137 H25A 2 -0.219982 0.452555 0.524522 11.00000 -1.50000 H25B 2 -0.142791 0.489856 0.538476 11.00000 -1.50000 H25C 2 -0.071066 0.443579 0.531179 11.00000 -1.50000 AFIX 0 C26 1 -0.092875 0.620290 0.488245 11.00000 0.03708 0.04915 = 0.03419 0.01416 -0.00347 -0.00180 AFIX 137 H26A 2 -0.170651 0.639932 0.488587 11.00000 -1.50000 H26B 2 -0.101509 0.597769 0.476660 11.00000 -1.50000 H26C 2 -0.015158 0.639242 0.485765 11.00000 -1.50000 AFIX 0 C27 1 -0.065925 0.630711 0.525657 11.00000 0.05458 0.03520 = 0.04035 0.00026 -0.01632 0.00582 AFIX 137 H27A 2 -0.134897 0.653863 0.524199 11.00000 -1.50000 H27B 2 0.019751 0.645550 0.524443 11.00000 -1.50000 H27C 2 -0.073262 0.615758 0.539676 11.00000 -1.50000 AFIX 0 NA2 4 0.363936 0.525762 0.443343 11.00000 0.01905 0.04807 = 0.02671 -0.00156 0.00003 -0.00838 C28 1 0.277047 0.521278 0.483867 11.00000 0.02419 0.02865 = 0.02613 0.00138 0.00026 -0.00512 H28 2 0.199366 0.520269 0.474364 11.00000 -1.20000 AFIX 66 C29 1 0.338121 0.475003 0.488168 11.00000 0.01802 0.02603 = 0.02529 0.00152 0.00310 -0.00946 C30 1 0.280518 0.438538 0.477326 11.00000 0.03204 0.02784 = 0.03419 -0.00038 -0.00698 -0.00982 AFIX 43 H30A 2 0.206628 0.443738 0.468427 11.00000 -1.20000 AFIX 65 C31 1 0.331026 0.394464 0.479505 11.00000 0.03623 0.02641 = 0.03725 0.00027 -0.00422 -0.01006 AFIX 43 H31A 2 0.291657 0.369542 0.472095 11.00000 -1.20000 AFIX 65 C32 1 0.439138 0.386856 0.492526 11.00000 0.03369 0.02404 = 0.03589 0.00214 -0.00097 -0.00929 C33 1 0.496742 0.423320 0.503368 11.00000 0.02532 0.02439 = 0.03611 0.00101 -0.00076 -0.00582 AFIX 43 H33A 2 0.570632 0.418120 0.512267 11.00000 -1.20000 AFIX 65 C34 1 0.446235 0.467394 0.501190 11.00000 0.01588 0.02342 = 0.02105 0.00088 0.00588 -0.00889 AFIX 43 H34A 2 0.485605 0.492316 0.508600 11.00000 -1.20000 AFIX 66 C35 1 0.313204 0.568841 0.491467 11.00000 0.02782 0.02695 = 0.02870 0.00187 0.00565 -0.00514 C36 1 0.411368 0.578409 0.506210 11.00000 0.02995 0.02359 = 0.02478 -0.00121 0.00615 -0.00267 AFIX 43 H36A 2 0.459537 0.554031 0.512538 11.00000 -1.20000 AFIX 65 C37 1 0.439053 0.623646 0.511694 11.00000 0.02820 0.02333 = 0.02571 0.00040 0.00423 -0.00176 AFIX 43 H37A 2 0.506144 0.630185 0.521770 11.00000 -1.20000 AFIX 65 C38 1 0.368575 0.659316 0.502435 11.00000 0.02379 0.02324 = 0.03124 0.00203 0.00280 -0.00390 C39 1 0.270411 0.649749 0.487692 11.00000 0.03226 0.02676 = 0.04380 0.00146 -0.00729 -0.00445 AFIX 43 H39A 2 0.222242 0.674128 0.481364 11.00000 -1.20000 AFIX 65 C40 1 0.242724 0.604512 0.482208 11.00000 0.03174 0.02717 = 0.04021 0.00203 -0.00373 -0.00700 AFIX 43 H40A 2 0.175633 0.597974 0.472132 11.00000 -1.20000 AFIX 0 C41 1 0.501817 0.337027 0.494431 11.00000 0.04532 0.02486 = 0.03120 0.00052 -0.00414 -0.00576 C42 1 0.400957 0.303649 0.503602 11.00000 0.04209 0.02889 = 0.05397 0.01972 -0.00005 0.00353 AFIX 137 H42A 2 0.434471 0.272195 0.502565 11.00000 -1.50000 H42B 2 0.319353 0.306158 0.495456 11.00000 -1.50000 H42C 2 0.384380 0.311195 0.518664 11.00000 -1.50000 AFIX 0 C43 1 0.625258 0.334714 0.508084 11.00000 0.04629 0.03283 = 0.03696 0.00259 -0.00534 -0.00010 AFIX 137 H43A 2 0.659032 0.303216 0.508085 11.00000 -1.50000 H43B 2 0.604657 0.343981 0.522799 11.00000 -1.50000 H43C 2 0.691429 0.355458 0.502141 11.00000 -1.50000 AFIX 0 C44 1 0.535928 0.321413 0.471686 11.00000 0.06052 0.03643 = 0.03278 -0.00037 -0.00248 0.00601 AFIX 137 H44A 2 0.561494 0.288978 0.471919 11.00000 -1.50000 H44B 2 0.608568 0.339942 0.466198 11.00000 -1.50000 H44C 2 0.459561 0.325320 0.462379 11.00000 -1.50000 AFIX 0 C45 1 0.400321 0.710863 0.508575 11.00000 0.02664 0.02197 = 0.01651 0.00396 0.00227 -0.00310 C46 1 0.421284 0.737481 0.487829 11.00000 0.03923 0.03771 = 0.02485 0.01473 -0.00035 -0.00974 AFIX 137 H46A 2 0.438160 0.769835 0.491162 11.00000 -1.50000 H46B 2 0.342883 0.735095 0.478871 11.00000 -1.50000 H46C 2 0.496290 0.724632 0.480113 11.00000 -1.50000 AFIX 0 C47 1 0.521819 0.715885 0.522607 11.00000 0.03935 0.03630 = 0.02439 -0.00221 -0.00770 -0.00706 AFIX 137 H47A 2 0.542870 0.748520 0.524298 11.00000 -1.50000 H47B 2 0.595543 0.700060 0.515818 11.00000 -1.50000 H47C 2 0.505008 0.702296 0.536709 11.00000 -1.50000 AFIX 0 C48 1 0.283836 0.731351 0.520598 11.00000 0.04411 0.03290 = 0.04599 0.00277 0.01929 0.00680 AFIX 137 H48A 2 0.306992 0.761930 0.525952 11.00000 -1.50000 H48B 2 0.260879 0.711428 0.532684 11.00000 -1.50000 H48C 2 0.208984 0.733826 0.510863 11.00000 -1.50000 AFIX 0 N3 3 0.574817 0.488236 0.435705 11.00000 0.02150 0.05227 = 0.02772 0.01189 0.00113 -0.00132 N4 3 0.525640 0.590732 0.437560 11.00000 0.01983 0.04771 = 0.03519 -0.00553 0.00507 -0.01134 C49 1 0.674737 0.523637 0.437961 11.00000 0.01853 0.05998 = 0.04758 0.00374 0.00427 -0.00349 AFIX 23 H49A 2 0.757166 0.512429 0.431496 11.00000 -1.20000 H49B 2 0.691084 0.529041 0.453394 11.00000 -1.20000 AFIX 0 C50 1 0.637934 0.568044 0.427642 11.00000 0.02761 0.05253 = 0.04370 0.00108 0.01527 -0.00755 AFIX 23 H50A 2 0.713915 0.589068 0.428235 11.00000 -1.20000 H50B 2 0.617887 0.562295 0.412354 11.00000 -1.20000 AFIX 0 C51 1 0.575925 0.470863 0.413748 11.00000 0.02995 0.06207 = 0.03222 0.00386 0.00145 0.00430 AFIX 137 H51A 2 0.662835 0.458664 0.410387 11.00000 -1.50000 H51B 2 0.554901 0.495889 0.403828 11.00000 -1.50000 H51C 2 0.510785 0.446377 0.412297 11.00000 -1.50000 AFIX 0 C52 1 0.604152 0.450300 0.450245 11.00000 0.05014 0.06766 = 0.04405 0.02809 0.01213 0.01377 AFIX 137 H52A 2 0.680470 0.433417 0.444944 11.00000 -1.50000 H52B 2 0.528805 0.429569 0.450981 11.00000 -1.50000 H52C 2 0.622864 0.462458 0.464565 11.00000 -1.50000 AFIX 0 C53 1 0.481418 0.627237 0.423116 11.00000 0.04464 0.04534 = 0.05044 -0.00156 0.00062 -0.00801 AFIX 137 H53A 2 0.553301 0.648805 0.420559 11.00000 -1.50000 H53B 2 0.407778 0.643581 0.429657 11.00000 -1.50000 H53C 2 0.453595 0.613744 0.409470 11.00000 -1.50000 AFIX 0 C54 1 0.568108 0.611655 0.457729 11.00000 0.03187 0.05779 = 0.04530 -0.01402 0.00160 -0.01801 AFIX 137 H54A 2 0.647710 0.629622 0.455257 11.00000 -1.50000 H54B 2 0.586021 0.587496 0.468262 11.00000 -1.50000 H54C 2 0.499016 0.631853 0.463166 11.00000 -1.50000 AFIX 0 NA3 4 0.120040 0.463807 0.373242 11.00000 0.01457 0.03629 = 0.01880 -0.00043 0.00081 -0.00319 C55 1 0.210123 0.489952 0.411180 11.00000 0.01410 0.03027 = 0.02308 -0.00268 0.00260 -0.00404 H55 2 0.288616 0.486089 0.402064 11.00000 -1.20000 AFIX 66 C56 1 0.156786 0.445883 0.420526 11.00000 0.01601 0.03134 = 0.01754 -0.00113 0.00026 -0.00322 C57 1 0.231719 0.406220 0.418842 11.00000 0.02472 0.03134 = 0.01272 -0.00136 0.00677 -0.00121 AFIX 43 H57A 2 0.313697 0.407092 0.411697 11.00000 -1.20000 AFIX 65 C58 1 0.186708 0.365283 0.427611 11.00000 0.02949 0.03091 = 0.02938 -0.00066 0.01150 -0.00324 AFIX 43 H58A 2 0.237922 0.338176 0.426460 11.00000 -1.20000 AFIX 65 C59 1 0.066763 0.364008 0.438064 11.00000 0.02349 0.03251 = 0.00992 -0.00009 0.00081 -0.00608 C60 1 -0.008171 0.403670 0.439749 11.00000 0.02470 0.03220 = 0.02303 -0.00217 0.00565 -0.00645 AFIX 43 H60A 2 -0.090149 0.402798 0.446893 11.00000 -1.20000 AFIX 65 C61 1 0.036839 0.444608 0.430979 11.00000 0.01370 0.03049 = 0.01324 -0.00398 -0.00331 -0.00494 AFIX 43 H61A 2 -0.014376 0.471715 0.432130 11.00000 -1.20000 AFIX 66 C62 1 0.163991 0.539038 0.413392 11.00000 0.01182 0.02984 = 0.02281 -0.00122 0.00682 -0.00673 C63 1 0.077867 0.553338 0.429279 11.00000 0.02102 0.02800 = 0.02304 0.00254 0.01209 -0.00361 AFIX 43 H63A 2 0.049681 0.532316 0.439966 11.00000 -1.20000 AFIX 65 C64 1 0.032983 0.598396 0.429528 11.00000 0.01920 0.02928 = 0.01610 -0.00142 0.00118 -0.00239 AFIX 43 H64A 2 -0.025879 0.608168 0.440386 11.00000 -1.20000 AFIX 65 C65 1 0.074223 0.629154 0.413890 11.00000 0.02058 0.02996 = 0.02299 0.00223 0.00453 -0.00072 C66 1 0.160347 0.614856 0.398004 11.00000 0.01985 0.02901 = 0.03207 0.00018 0.01053 -0.00711 AFIX 43 H66A 2 0.188533 0.635878 0.387316 11.00000 -1.20000 AFIX 65 C67 1 0.205233 0.569798 0.397754 11.00000 0.01588 0.03043 = 0.02703 0.00023 0.01194 -0.00608 AFIX 43 H67A 2 0.264095 0.560026 0.386896 11.00000 -1.20000 AFIX 0 C68 1 0.012865 0.318397 0.448183 11.00000 0.03981 0.03186 = 0.01801 -0.00305 0.01094 -0.01195 C69 1 -0.112462 0.304180 0.436610 11.00000 0.04443 0.05252 = 0.02971 -0.00072 0.00826 -0.02466 AFIX 137 H69A 2 -0.134149 0.272387 0.440343 11.00000 -1.50000 H69B 2 -0.099423 0.306589 0.421091 11.00000 -1.50000 H69C 2 -0.184168 0.324449 0.440974 11.00000 -1.50000 AFIX 0 C70 1 0.110275 0.278879 0.446332 11.00000 0.04949 0.03019 = 0.04005 0.00047 0.01980 -0.00929 AFIX 137 H70A 2 0.067960 0.250179 0.450713 11.00000 -1.50000 H70B 2 0.185507 0.284878 0.455645 11.00000 -1.50000 H70C 2 0.139899 0.276210 0.431448 11.00000 -1.50000 AFIX 0 C71 1 -0.019974 0.324642 0.471888 11.00000 0.05632 0.03524 = 0.01918 0.00121 0.01619 -0.01073 AFIX 137 H71A 2 -0.043046 0.294853 0.478144 11.00000 -1.50000 H71B 2 -0.094007 0.345784 0.473326 11.00000 -1.50000 H71C 2 0.056066 0.337297 0.479399 11.00000 -1.50000 AFIX 0 C72 1 0.020114 0.679191 0.413411 11.00000 0.03478 0.02842 = 0.03592 0.00209 0.00795 0.00267 C73 1 -0.045736 0.688291 0.391878 11.00000 0.06419 0.03372 = 0.04871 0.00906 -0.00696 0.00919 AFIX 137 H73A 2 -0.088021 0.718487 0.392184 11.00000 -1.50000 H73B 2 -0.111550 0.664538 0.389153 11.00000 -1.50000 H73C 2 0.020081 0.687693 0.380468 11.00000 -1.50000 AFIX 0 C74 1 0.132897 0.712914 0.416071 11.00000 0.04812 0.03222 = 0.07837 0.00282 0.00190 -0.00584 AFIX 137 H74A 2 0.099811 0.744404 0.414911 11.00000 -1.50000 H74B 2 0.198103 0.707479 0.404847 11.00000 -1.50000 H74C 2 0.173303 0.708546 0.430164 11.00000 -1.50000 AFIX 0 C75 1 -0.079901 0.689549 0.430979 11.00000 0.06694 0.03602 = 0.05941 0.00416 0.03383 0.01163 AFIX 137 H75A 2 -0.106214 0.721859 0.430109 11.00000 -1.50000 H75B 2 -0.040795 0.683529 0.445038 11.00000 -1.50000 H75C 2 -0.156780 0.669895 0.429044 11.00000 -1.50000 AFIX 0 N5 3 -0.062368 0.405637 0.366670 11.00000 0.01966 0.02937 = 0.02848 -0.00363 -0.00366 -0.00520 N6 3 -0.075448 0.512169 0.365019 11.00000 0.01316 0.03014 = 0.02738 0.00595 0.00371 -0.00420 C76 1 -0.175834 0.434852 0.370463 11.00000 0.01775 0.02908 = 0.02617 -0.00192 0.00185 -0.00857 AFIX 23 H76A 2 -0.180862 0.441987 0.385953 11.00000 -1.20000 H76B 2 -0.255808 0.417623 0.366560 11.00000 -1.20000 AFIX 0 C77 1 -0.173408 0.478839 0.358179 11.00000 0.01202 0.03422 = 0.02809 0.00260 0.00438 -0.00380 AFIX 23 H77A 2 -0.158153 0.471609 0.342879 11.00000 -1.20000 H77B 2 -0.260688 0.493344 0.359281 11.00000 -1.20000 AFIX 0 C78 1 -0.049212 0.371255 0.383636 11.00000 0.04784 0.03292 = 0.04351 0.00626 -0.01028 -0.00753 AFIX 137 H78A 2 -0.130754 0.353780 0.384861 11.00000 -1.50000 H78B 2 -0.030779 0.386638 0.397275 11.00000 -1.50000 H78C 2 0.022708 0.350321 0.380137 11.00000 -1.50000 AFIX 0 C79 1 -0.079633 0.382107 0.346154 11.00000 0.02446 0.04570 = 0.03582 -0.01478 -0.00796 0.00029 AFIX 137 H79A 2 -0.157484 0.362540 0.346819 11.00000 -1.50000 H79B 2 -0.002629 0.363128 0.343170 11.00000 -1.50000 H79C 2 -0.090353 0.404887 0.334727 11.00000 -1.50000 AFIX 0 C80 1 -0.120373 0.536504 0.384184 11.00000 0.02882 0.03684 = 0.03434 -0.00135 0.00487 0.00196 AFIX 137 H80A 2 -0.203052 0.552140 0.381062 11.00000 -1.50000 H80B 2 -0.054604 0.559197 0.388462 11.00000 -1.50000 H80C 2 -0.133538 0.514465 0.395856 11.00000 -1.50000 AFIX 0 C81 1 -0.048324 0.546350 0.348497 11.00000 0.03282 0.04086 = 0.04549 0.02056 0.01175 -0.00206 AFIX 137 H81A 2 -0.130088 0.561299 0.344212 11.00000 -1.50000 H81B 2 -0.008928 0.531269 0.336030 11.00000 -1.50000 H81C 2 0.012257 0.569434 0.354156 11.00000 -1.50000 AFIX 0 NA4 4 0.382062 0.471020 0.300777 11.00000 0.01258 0.05624 = 0.02002 -0.00222 0.00143 0.00242 C82 1 0.293359 0.480714 0.341161 11.00000 0.01221 0.02499 = 0.01898 -0.00346 -0.00054 -0.00497 H82 2 0.215734 0.481206 0.331627 11.00000 -1.20000 AFIX 66 C83 1 0.329351 0.433220 0.349085 11.00000 0.01701 0.02499 = 0.02092 -0.00370 0.00437 -0.00288 C84 1 0.253805 0.397561 0.340960 11.00000 0.02620 0.02670 = 0.02293 -0.00115 0.00168 -0.00852 AFIX 13 H84A 2 0.225969 0.401214 0.325692 11.00000 -1.20000 AFIX 65 C85 1 0.277489 0.352642 0.347428 11.00000 0.03609 0.02725 = 0.03363 -0.00071 -0.00217 -0.00608 AFIX 43 H85A 2 0.225857 0.328271 0.341875 11.00000 -1.20000 AFIX 65 C86 1 0.376720 0.343381 0.362021 11.00000 0.02800 0.02557 = 0.02190 -0.00267 0.00833 -0.00375 C87 1 0.452267 0.379040 0.370146 11.00000 0.02762 0.02381 = 0.02863 -0.00594 0.00145 0.00208 AFIX 43 H87A 2 0.520086 0.372710 0.380119 11.00000 -1.20000 AFIX 65 C88 1 0.428584 0.423959 0.363678 11.00000 0.02542 0.02371 = 0.02553 -0.00606 -0.00192 0.00095 AFIX 43 H88A 2 0.480216 0.448330 0.369231 11.00000 -1.20000 AFIX 66 C89 1 0.353018 0.527324 0.345107 11.00000 0.01143 0.02462 = 0.02065 -0.00255 0.00418 -0.00546 C90 1 0.457322 0.535360 0.358885 11.00000 0.01456 0.02233 = 0.02259 -0.00358 0.00191 -0.00653 AFIX 43 H90A 2 0.492804 0.510859 0.367086 11.00000 -1.20000 AFIX 65 C91 1 0.509711 0.579245 0.360662 11.00000 0.02046 0.02308 = 0.01624 -0.00325 0.00256 -0.00856 AFIX 43 H91A 2 0.580998 0.584737 0.370079 11.00000 -1.20000 AFIX 65 C92 1 0.457796 0.615094 0.348663 11.00000 0.02228 0.02491 = 0.01655 -0.00155 0.00306 -0.00851 C93 1 0.353492 0.607059 0.334885 11.00000 0.03205 0.02524 = 0.02942 -0.00015 -0.00868 -0.00703 AFIX 43 H93A 2 0.318011 0.631560 0.326684 11.00000 -1.20000 AFIX 65 C94 1 0.301102 0.563174 0.333107 11.00000 0.01889 0.02408 = 0.01630 -0.00524 0.00359 -0.00286 AFIX 43 H94A 2 0.229814 0.557682 0.323691 11.00000 -1.20000 AFIX 0 C95 1 0.404764 0.292644 0.369316 11.00000 0.03854 0.02526 = 0.03538 -0.00072 0.00007 -0.00198 C96 1 0.430098 0.263558 0.349354 11.00000 0.06313 0.03115 = 0.03662 -0.00369 -0.00387 0.00991 AFIX 137 H96A 2 0.455546 0.232452 0.353666 11.00000 -1.50000 H96B 2 0.500614 0.277453 0.340927 11.00000 -1.50000 H96C 2 0.350379 0.262119 0.340669 11.00000 -1.50000 AFIX 0 C97 1 0.284789 0.272893 0.380645 11.00000 0.04093 0.03673 = 0.04331 0.01469 -0.00107 -0.00294 AFIX 137 H97A 2 0.297123 0.239880 0.382944 11.00000 -1.50000 H97B 2 0.207094 0.277908 0.371758 11.00000 -1.50000 H97C 2 0.273230 0.288229 0.394497 11.00000 -1.50000 AFIX 0 C98 1 0.521771 0.288350 0.384258 11.00000 0.04076 0.03759 = 0.03709 0.00246 -0.00234 -0.00008 AFIX 137 H98A 2 0.532356 0.256197 0.388566 11.00000 -1.50000 H98B 2 0.507466 0.307358 0.397005 11.00000 -1.50000 H98C 2 0.600818 0.298730 0.376822 11.00000 -1.50000 AFIX 0 C99 1 0.517832 0.664616 0.349532 11.00000 0.03836 0.02604 = 0.01518 0.00013 0.00196 -0.01524 C100 1 0.562052 0.679173 0.327111 11.00000 0.05301 0.03539 = 0.02058 0.00773 0.00762 -0.01337 AFIX 137 H10B 2 0.597799 0.710376 0.327690 11.00000 -1.50000 H10C 2 0.487163 0.678494 0.317320 11.00000 -1.50000 H10D 2 0.629513 0.657971 0.321963 11.00000 -1.50000 AFIX 0 C101 1 0.415553 0.698815 0.357444 11.00000 0.06111 0.02750 = 0.03404 -0.00176 0.01387 -0.00763 AFIX 137 H10E 2 0.455122 0.729365 0.358623 11.00000 -1.50000 H10F 2 0.383227 0.689125 0.371520 11.00000 -1.50000 H10G 2 0.342643 0.699913 0.347268 11.00000 -1.50000 AFIX 0 C102 1 0.636675 0.667415 0.364362 11.00000 0.05098 0.04573 = 0.02660 0.00195 -0.00961 -0.02885 AFIX 137 H10H 2 0.676848 0.697855 0.363116 11.00000 -1.50000 H10I 2 0.700388 0.643861 0.360265 11.00000 -1.50000 H10J 2 0.608915 0.662322 0.379205 11.00000 -1.50000 AFIX 0 N7 3 0.547483 0.406879 0.295243 11.00000 0.02689 0.05480 = 0.02800 -0.00123 0.00431 0.01230 N8 3 0.593740 0.510101 0.292383 11.00000 0.01750 0.06015 = 0.02597 -0.00335 0.00897 -0.00708 C103 1 0.662537 0.428094 0.285503 11.00000 0.02527 0.06712 = 0.06957 0.01700 0.01212 0.01828 AFIX 23 H10K 2 0.648302 0.430724 0.269858 11.00000 -1.20000 H10L 2 0.739005 0.407837 0.287795 11.00000 -1.20000 AFIX 0 C104 1 0.692372 0.474349 0.294299 11.00000 0.02118 0.07651 = 0.06496 0.01286 0.02078 0.00238 AFIX 23 H10M 2 0.712875 0.470670 0.309709 11.00000 -1.20000 H10N 2 0.772849 0.485552 0.287202 11.00000 -1.20000 AFIX 0 C105 1 0.574211 0.383641 0.315607 11.00000 0.06794 0.12345 = 0.04358 0.03248 0.02444 0.05752 AFIX 137 H10O 2 0.648341 0.362666 0.313819 11.00000 -1.50000 H10P 2 0.496880 0.366181 0.320034 11.00000 -1.50000 H10Q 2 0.595286 0.406536 0.326589 11.00000 -1.50000 AFIX 0 C106 1 0.503957 0.372086 0.279884 11.00000 0.06181 0.09364 = 0.08915 -0.05102 -0.00006 0.00812 AFIX 137 H10R 2 0.570763 0.348110 0.278626 11.00000 -1.50000 H10S 2 0.490077 0.386444 0.265863 11.00000 -1.50000 H10T 2 0.421894 0.358410 0.284882 11.00000 -1.50000 AFIX 0 C107 1 0.597813 0.533417 0.271737 11.00000 0.04980 0.11380 = 0.04990 0.03321 0.02140 0.00244 AFIX 137 H10U 2 0.683594 0.547833 0.269816 11.00000 -1.50000 H10V 2 0.529597 0.557030 0.271261 11.00000 -1.50000 H10W 2 0.582989 0.511075 0.260244 11.00000 -1.50000 AFIX 0 C108 1 0.621902 0.543176 0.309301 11.00000 0.04468 0.10185 = 0.06859 -0.04244 0.01466 -0.02833 AFIX 137 H10X 2 0.712482 0.553767 0.307970 11.00000 -1.50000 H10Y 2 0.609633 0.528553 0.323303 11.00000 -1.50000 H10Z 2 0.562527 0.569445 0.308004 11.00000 -1.50000 AFIX 0 NA5 4 0.143478 0.529849 0.229829 11.00000 0.01594 0.07095 = 0.01579 0.00033 0.00170 0.00339 C109 1 0.229482 0.503847 0.268711 11.00000 0.01621 0.03925 = 0.02156 -0.00086 -0.00052 -0.00031 H109 2 0.311202 0.507799 0.260359 11.00000 -1.20000 AFIX 66 C110 1 0.182999 0.454702 0.270315 11.00000 0.01838 0.03979 = 0.01713 -0.00540 0.00009 -0.00190 C111 1 0.224996 0.424010 0.254704 11.00000 0.02208 0.04200 = 0.02062 -0.00630 0.00264 0.00087 AFIX 43 H11A 2 0.282603 0.434034 0.243715 11.00000 -1.20000 AFIX 65 C112 1 0.182706 0.378652 0.255169 11.00000 0.03316 0.04176 = 0.04404 -0.01292 0.01278 -0.00195 AFIX 43 H11B 2 0.211409 0.357675 0.244499 11.00000 -1.20000 AFIX 65 C113 1 0.098418 0.363985 0.271246 11.00000 0.01813 0.03685 = 0.03722 -0.00908 0.00055 0.00104 C114 1 0.056420 0.394676 0.286858 11.00000 0.01111 0.03344 = 0.02832 -0.00077 -0.00102 0.00473 AFIX 43 H11C 2 -0.001187 0.384652 0.297846 11.00000 -1.20000 AFIX 65 C115 1 0.098709 0.440035 0.286393 11.00000 0.01455 0.03337 = 0.01666 -0.00136 -0.00150 0.00477 AFIX 43 H11D 2 0.070005 0.461012 0.297063 11.00000 -1.20000 AFIX 66 C116 1 0.174153 0.548094 0.277523 11.00000 0.01644 0.03655 = 0.01555 0.00212 0.00155 -0.00318 C117 1 0.056781 0.550570 0.288690 11.00000 0.01356 0.03495 = 0.01431 0.00747 -0.00120 -0.00039 AFIX 43 H11E 2 0.006269 0.523606 0.290910 11.00000 -1.20000 AFIX 65 C118 1 0.013318 0.592498 0.296609 11.00000 0.01845 0.03559 = 0.02718 0.00689 0.00689 0.00051 AFIX 43 H11F 2 -0.066901 0.594190 0.304241 11.00000 -1.20000 AFIX 65 C119 1 0.087225 0.631951 0.293361 11.00000 0.02010 0.03440 = 0.02488 0.00796 0.00124 -0.00006 C120 1 0.204596 0.629476 0.282193 11.00000 0.01809 0.03671 = 0.02347 0.00792 -0.00020 -0.00307 AFIX 43 H12B 2 0.255108 0.656440 0.279973 11.00000 -1.20000 AFIX 65 C121 1 0.248062 0.587548 0.274275 11.00000 0.01947 0.03738 = 0.02119 0.00644 0.00248 -0.00474 AFIX 43 H12C 2 0.328280 0.585856 0.266642 11.00000 -1.20000 AFIX 0 C122 1 0.047680 0.312587 0.271861 11.00000 0.03258 0.03668 = 0.04949 -0.01354 0.01096 -0.00228 C123 1 -0.027300 0.302529 0.251240 11.00000 0.08314 0.08194 = 0.05509 -0.01683 0.00166 -0.05179 AFIX 137 H12D 2 -0.050293 0.269871 0.250745 11.00000 -1.50000 H12E 2 0.027490 0.310194 0.238863 11.00000 -1.50000 H12F 2 -0.107242 0.321064 0.250873 11.00000 -1.50000 AFIX 0 C124 1 0.164852 0.280352 0.273112 11.00000 0.05410 0.04569 = 0.13827 0.02121 0.04239 0.01572 AFIX 137 H12G 2 0.135417 0.249697 0.277445 11.00000 -1.50000 H12H 2 0.227465 0.292100 0.283660 11.00000 -1.50000 H12I 2 0.207009 0.278534 0.259034 11.00000 -1.50000 AFIX 0 C125 1 -0.042832 0.301763 0.290689 11.00000 0.03657 0.04473 = 0.05601 -0.00245 0.01244 -0.00065 AFIX 137 H12J 2 -0.074336 0.270084 0.289466 11.00000 -1.50000 H12K 2 -0.117443 0.322875 0.290504 11.00000 -1.50000 H12L 2 0.005257 0.305392 0.304167 11.00000 -1.50000 AFIX 0 C126 1 0.036033 0.677765 0.302614 11.00000 0.04299 0.03410 = 0.03483 0.00991 0.01138 0.00691 C127 1 -0.089059 0.691812 0.290965 11.00000 0.04594 0.04549 = 0.04955 0.01270 0.01081 0.01686 AFIX 137 H12M 2 -0.133653 0.715886 0.299153 11.00000 -1.50000 H12N 2 -0.146718 0.665093 0.289588 11.00000 -1.50000 H12O 2 -0.067066 0.703470 0.276680 11.00000 -1.50000 AFIX 0 C128 1 0.135025 0.716872 0.300361 11.00000 0.05274 0.03138 = 0.05455 0.00151 0.01784 0.00433 AFIX 137 H12P 2 0.107444 0.742912 0.309226 11.00000 -1.50000 H12Q 2 0.139768 0.726492 0.285331 11.00000 -1.50000 H12R 2 0.221261 0.706259 0.305084 11.00000 -1.50000 AFIX 0 C129 1 0.004963 0.672985 0.326468 11.00000 0.06032 0.04800 = 0.03365 -0.00129 0.01294 -0.00349 AFIX 137 H12S 2 -0.022977 0.702775 0.332165 11.00000 -1.50000 H12T 2 0.083232 0.662637 0.334131 11.00000 -1.50000 H12U 2 -0.065290 0.650477 0.328402 11.00000 -1.50000 AFIX 0 N9 3 -0.054067 0.481980 0.222903 11.00000 0.01753 0.08196 = 0.02195 -0.00410 -0.00103 -0.00420 N10 3 -0.037958 0.587401 0.223737 11.00000 0.02049 0.08123 = 0.02148 0.00463 0.00191 0.01172 C130 1 -0.151294 0.514483 0.214806 11.00000 0.01733 0.09694 = 0.03629 0.00768 -0.00207 -0.00257 AFIX 23 H13B 2 -0.239118 0.500270 0.215497 11.00000 -1.20000 H13C 2 -0.132126 0.521596 0.199613 11.00000 -1.20000 AFIX 0 C131 1 -0.151225 0.558040 0.227550 11.00000 0.01888 0.08984 = 0.04015 0.01275 0.00044 0.01107 AFIX 23 H13D 2 -0.231451 0.575564 0.224099 11.00000 -1.20000 H13E 2 -0.154486 0.550180 0.242977 11.00000 -1.20000 AFIX 0 C132 1 -0.025570 0.447019 0.206684 11.00000 0.03707 0.08608 = 0.03167 -0.01158 0.01085 -0.01568 AFIX 137 H13F 2 -0.107511 0.433154 0.201746 11.00000 -1.50000 H13G 2 0.030419 0.423206 0.212926 11.00000 -1.50000 H13H 2 0.019447 0.461305 0.194528 11.00000 -1.50000 AFIX 0 C133 1 -0.105750 0.458877 0.241861 11.00000 0.02920 0.08210 = 0.02277 -0.00504 -0.00165 -0.01324 AFIX 137 H13I 2 -0.185597 0.442173 0.238040 11.00000 -1.50000 H13J 2 -0.125838 0.481726 0.252913 11.00000 -1.50000 H13K 2 -0.040509 0.437222 0.247355 11.00000 -1.50000 AFIX 0 C134 1 -0.047740 0.609070 0.202663 11.00000 0.03322 0.08384 = 0.02116 0.00487 0.00230 0.01402 AFIX 137 H13L 2 -0.133633 0.623636 0.201175 11.00000 -1.50000 H13M 2 -0.036979 0.585732 0.191484 11.00000 -1.50000 H13N 2 0.020836 0.632366 0.201202 11.00000 -1.50000 AFIX 0 C135 1 -0.030943 0.623812 0.239899 11.00000 0.05553 0.08170 = 0.02487 0.00129 -0.00088 0.01872 AFIX 137 H13O 2 -0.104866 0.644852 0.238045 11.00000 -1.50000 H13P 2 0.051156 0.640786 0.238220 11.00000 -1.50000 H13Q 2 -0.034426 0.610157 0.254242 11.00000 -1.50000 AFIX 0 NA6 4 0.408328 0.534411 0.158434 11.00000 0.01805 0.05417 = 0.01514 0.00137 -0.00007 -0.00103 C136 1 0.313789 0.515108 0.196922 11.00000 0.02221 0.03251 = 0.01755 0.00184 0.00378 -0.00089 H136 2 0.237117 0.516258 0.187257 11.00000 -1.20000 AFIX 66 C137 1 0.368686 0.467510 0.200461 11.00000 0.01845 0.03072 = 0.02297 0.00203 0.01082 -0.00402 C138 1 0.470243 0.455836 0.214224 11.00000 0.02310 0.02611 = 0.02036 -0.00482 0.00917 0.00273 AFIX 43 H13R 2 0.508624 0.478594 0.223137 11.00000 -1.20000 AFIX 65 C139 1 0.515642 0.410866 0.214945 11.00000 0.03354 0.02725 = 0.03216 -0.00632 0.00804 0.00608 AFIX 43 H13S 2 0.585051 0.402888 0.224351 11.00000 -1.20000 AFIX 65 C140 1 0.459484 0.377568 0.201903 11.00000 0.03479 0.02550 = 0.03092 -0.00411 0.00888 0.00375 C141 1 0.357927 0.389241 0.188141 11.00000 0.03232 0.02879 = 0.03725 0.00353 0.00734 -0.00340 AFIX 43 H14A 2 0.319546 0.366483 0.179228 11.00000 -1.20000 AFIX 65 C142 1 0.312527 0.434211 0.187420 11.00000 0.03138 0.03013 = 0.03054 0.00114 0.00038 -0.00280 AFIX 43 H14B 2 0.243117 0.442189 0.178013 11.00000 -1.20000 AFIX 66 C143 1 0.356037 0.561436 0.205517 11.00000 0.01396 0.03115 = 0.01918 0.00261 -0.00056 0.00503 C144 1 0.290172 0.599163 0.197165 11.00000 0.02105 0.03198 = 0.02969 0.00102 -0.01105 0.00540 AFIX 43 H14C 2 0.224280 0.594889 0.186622 11.00000 -1.20000 AFIX 65 C145 1 0.320717 0.643142 0.204238 11.00000 0.02404 0.03053 = 0.02172 0.00344 -0.00248 0.00349 AFIX 43 H14D 2 0.275701 0.668927 0.198530 11.00000 -1.20000 AFIX 65 C146 1 0.417127 0.649395 0.219663 11.00000 0.02347 0.02773 = 0.01965 0.00241 -0.00062 0.00210 C147 1 0.482993 0.611668 0.228016 11.00000 0.02206 0.03034 = 0.01831 0.00466 -0.00040 0.00205 AFIX 43 H14E 2 0.548884 0.615942 0.238558 11.00000 -1.20000 AFIX 65 C148 1 0.452449 0.567689 0.220942 11.00000 0.01650 0.02918 = 0.02294 0.00417 -0.00399 0.00559 AFIX 43 H14F 2 0.497466 0.541904 0.226651 11.00000 -1.20000 AFIX 0 C149 1 0.513390 0.327149 0.201593 11.00000 0.05177 0.02497 = 0.02686 -0.00292 0.01220 0.00792 C150 1 0.555559 0.314375 0.178866 11.00000 0.06268 0.03522 = 0.03200 -0.00617 0.01977 0.00630 AFIX 137 H15D 2 0.584845 0.282332 0.178606 11.00000 -1.50000 H15E 2 0.627400 0.334432 0.174352 11.00000 -1.50000 H15F 2 0.481471 0.318168 0.169066 11.00000 -1.50000 AFIX 0 C151 1 0.629895 0.320402 0.216567 11.00000 0.06584 0.03545 = 0.04896 -0.00664 -0.00395 0.01906 AFIX 137 H15G 2 0.660567 0.288584 0.215589 11.00000 -1.50000 H15H 2 0.603285 0.327019 0.231336 11.00000 -1.50000 H15I 2 0.700603 0.341273 0.212387 11.00000 -1.50000 AFIX 0 C152 1 0.405091 0.294102 0.208479 11.00000 0.06528 0.03110 = 0.04071 0.00259 0.01887 0.00167 AFIX 137 H15J 2 0.437258 0.262450 0.207628 11.00000 -1.50000 H15K 2 0.329541 0.297731 0.198971 11.00000 -1.50000 H15L 2 0.379057 0.300943 0.223253 11.00000 -1.50000 AFIX 0 C153 1 0.454249 0.700036 0.227214 11.00000 0.04913 0.02990 = 0.01865 -0.00119 -0.00668 -0.00150 C154 1 0.510034 0.726102 0.208087 11.00000 0.06558 0.03678 = 0.03573 0.00653 -0.00188 -0.01397 AFIX 137 H15M 2 0.536235 0.756989 0.212615 11.00000 -1.50000 H15N 2 0.443367 0.728416 0.196859 11.00000 -1.50000 H15O 2 0.586344 0.709651 0.202497 11.00000 -1.50000 AFIX 0 C155 1 0.329557 0.723834 0.234655 11.00000 0.06472 0.02873 = 0.04442 -0.00364 0.00405 0.00700 AFIX 137 H15P 2 0.346661 0.756667 0.236676 11.00000 -1.50000 H15Q 2 0.300713 0.710343 0.248244 11.00000 -1.50000 H15R 2 0.261111 0.719795 0.223828 11.00000 -1.50000 AFIX 0 C156 1 0.552480 0.700741 0.245607 11.00000 0.07770 0.04937 = 0.03951 -0.00591 -0.03130 -0.00408 AFIX 137 H15S 2 0.567299 0.732522 0.250174 11.00000 -1.50000 H15T 2 0.635238 0.687267 0.240801 11.00000 -1.50000 H15U 2 0.518008 0.682886 0.257662 11.00000 -1.50000 AFIX 0 N11 3 0.599968 0.487674 0.148982 11.00000 0.01806 0.04613 = 0.03729 -0.00583 0.00259 -0.00009 N12 3 0.591714 0.592476 0.153661 11.00000 0.02400 0.04846 = 0.02165 -0.00361 0.00649 -0.00682 C157 1 0.702001 0.520234 0.143001 11.00000 0.02504 0.05353 = 0.06493 -0.00451 0.01749 -0.00202 AFIX 23 H15V 2 0.689728 0.528604 0.127756 11.00000 -1.20000 H15W 2 0.787662 0.504628 0.144231 11.00000 -1.20000 AFIX 0 C158 1 0.706830 0.563345 0.155889 11.00000 0.02349 0.05140 = 0.05294 0.00198 0.00443 -0.00755 AFIX 23 H15X 2 0.717365 0.555135 0.171188 11.00000 -1.20000 H15Y 2 0.784887 0.581168 0.151549 11.00000 -1.20000 AFIX 0 C159 1 0.574923 0.456890 0.131057 11.00000 0.03229 0.09607 = 0.08467 -0.05414 -0.01010 0.00684 AFIX 137 H15Z 2 0.658117 0.445280 0.125460 11.00000 -1.50000 H16D 2 0.528679 0.473606 0.119728 11.00000 -1.50000 H16E 2 0.521117 0.431063 0.135919 11.00000 -1.50000 AFIX 0 C160 1 0.641041 0.460587 0.167594 11.00000 0.03130 0.09874 = 0.06476 0.03190 0.01231 0.02027 AFIX 137 H16F 2 0.727582 0.447369 0.164879 11.00000 -1.50000 H16G 2 0.577960 0.435826 0.170094 11.00000 -1.50000 H16H 2 0.645048 0.480450 0.180256 11.00000 -1.50000 AFIX 0 C161 1 0.599608 0.618053 0.133492 11.00000 0.04296 0.06953 = 0.02842 0.00762 0.01129 -0.00104 AFIX 137 H16I 2 0.671130 0.640379 0.134317 11.00000 -1.50000 H16J 2 0.516980 0.634231 0.130998 11.00000 -1.50000 H16K 2 0.615994 0.596664 0.121667 11.00000 -1.50000 AFIX 0 C162 1 0.594224 0.625371 0.171330 11.00000 0.06494 0.05710 = 0.03311 -0.01362 0.01103 -0.01527 AFIX 137 H16L 2 0.679302 0.640831 0.171674 11.00000 -1.50000 H16M 2 0.580101 0.609149 0.184895 11.00000 -1.50000 H16N 2 0.524952 0.648202 0.169275 11.00000 -1.50000 AFIX 0 NA7 4 0.147189 0.519105 0.086125 11.00000 0.02669 0.09389 = 0.01053 -0.00435 -0.00039 -0.00170 C163 1 0.233912 0.520952 0.126772 11.00000 0.02393 0.03323 = 0.01359 0.00256 0.00193 -0.00594 H163 2 0.313789 0.519310 0.117746 11.00000 -1.20000 AFIX 66 C164 1 0.176702 0.474347 0.132022 11.00000 0.02167 0.03248 = 0.01801 0.00123 0.00077 -0.00612 C165 1 0.072768 0.467848 0.146049 11.00000 0.02267 0.02754 = 0.01965 0.00643 0.00181 -0.00169 AFIX 43 H16O 2 0.035842 0.493360 0.153359 11.00000 -1.20000 AFIX 65 C166 1 0.022861 0.424021 0.149379 11.00000 0.03251 0.02899 = 0.02074 0.00541 0.00616 -0.00585 AFIX 43 H16P 2 -0.048174 0.419580 0.158966 11.00000 -1.20000 AFIX 65 C167 1 0.076889 0.386693 0.138683 11.00000 0.04578 0.03088 = 0.02724 -0.00013 0.00941 -0.00608 C168 1 0.180823 0.393191 0.124657 11.00000 0.04787 0.03624 = 0.02090 -0.00846 0.00934 -0.01025 AFIX 43 H16Q 2 0.217749 0.367679 0.117346 11.00000 -1.20000 AFIX 65 C169 1 0.230731 0.437018 0.121326 11.00000 0.02865 0.03574 = 0.03465 -0.00522 0.00679 -0.00598 AFIX 43 H16R 2 0.301766 0.441459 0.111739 11.00000 -1.20000 AFIX 66 C170 1 0.194623 0.569190 0.132765 11.00000 0.02483 0.03309 = 0.01751 0.00068 -0.00690 -0.00239 C171 1 0.267724 0.603774 0.123162 11.00000 0.02720 0.03460 = 0.04301 0.00889 0.00356 0.00182 AFIX 43 H17D 2 0.338506 0.596114 0.113976 11.00000 -1.20000 AFIX 65 C172 1 0.237259 0.649567 0.127000 11.00000 0.03770 0.03505 = 0.05814 0.01349 0.01838 0.00430 AFIX 43 H17E 2 0.287220 0.673203 0.120437 11.00000 -1.20000 AFIX 65 C173 1 0.133694 0.660776 0.140441 11.00000 0.02832 0.03098 = 0.03919 0.01465 0.00481 0.00472 C174 1 0.060593 0.626192 0.150044 11.00000 0.02662 0.02919 = 0.01211 0.00361 -0.00605 -0.00176 AFIX 43 H17F 2 -0.010190 0.633853 0.159230 11.00000 -1.20000 AFIX 65 C175 1 0.091056 0.580399 0.146206 11.00000 0.02805 0.02966 = 0.02202 0.00161 -0.00258 -0.00205 AFIX 43 H17G 2 0.041094 0.556763 0.152770 11.00000 -1.20000 AFIX 0 C176 1 0.018255 0.336899 0.141897 11.00000 0.05559 0.03238 = 0.06336 -0.00052 0.01118 -0.01366 C177 1 -0.038987 0.322082 0.120258 11.00000 0.12525 0.04777 = 0.09269 -0.01520 -0.02683 -0.02240 AFIX 137 H17H 2 -0.090379 0.293968 0.122156 11.00000 -1.50000 H17I 2 0.032257 0.316294 0.110110 11.00000 -1.50000 H17J 2 -0.095416 0.346516 0.114680 11.00000 -1.50000 AFIX 0 C178 1 0.124493 0.302063 0.147482 11.00000 0.06932 0.03237 = 0.08642 0.01398 0.01747 -0.00858 AFIX 137 H17K 2 0.088811 0.270918 0.146361 11.00000 -1.50000 H17L 2 0.154965 0.307452 0.162158 11.00000 -1.50000 H17M 2 0.197892 0.305459 0.137513 11.00000 -1.50000 AFIX 0 C179 1 -0.090403 0.333982 0.158573 11.00000 0.09196 0.05200 = 0.12261 0.02094 0.05811 -0.00579 AFIX 137 H17N 2 -0.133567 0.304013 0.157546 11.00000 -1.50000 H17O 2 -0.154453 0.358380 0.155960 11.00000 -1.50000 H17P 2 -0.053021 0.337679 0.172931 11.00000 -1.50000 AFIX 0 C180 1 0.096166 0.712753 0.144127 11.00000 0.04170 0.03036 = 0.03236 0.01287 0.00621 0.00527 C181 1 0.072039 0.735583 0.122498 11.00000 0.05077 0.04480 = 0.03408 0.01707 0.01145 0.02285 AFIX 137 H18A 2 0.050797 0.768067 0.124686 11.00000 -1.50000 H18B 2 -0.001025 0.720300 0.115262 11.00000 -1.50000 H18C 2 0.150836 0.733057 0.113642 11.00000 -1.50000 AFIX 0 C182 1 -0.026175 0.717764 0.157932 11.00000 0.04710 0.02884 = 0.03899 0.00970 0.01082 0.00770 AFIX 137 H18D 2 -0.056045 0.749736 0.157568 11.00000 -1.50000 H18E 2 -0.005850 0.709072 0.172735 11.00000 -1.50000 H18F 2 -0.095187 0.697703 0.152359 11.00000 -1.50000 AFIX 0 C183 1 0.209018 0.737213 0.155375 11.00000 0.04952 0.04043 = 0.05205 0.00892 -0.00156 -0.00030 AFIX 137 H18G 2 0.192281 0.770351 0.155589 11.00000 -1.50000 H18H 2 0.290611 0.731132 0.147648 11.00000 -1.50000 H18I 2 0.216579 0.725851 0.170107 11.00000 -1.50000 AFIX 0 N13 3 -0.063520 0.478617 0.078715 11.00000 0.03225 0.10869 = 0.01735 -0.01833 0.00486 -0.01138 N14 3 -0.020678 0.582439 0.078618 11.00000 0.03673 0.09880 = 0.02129 -0.01239 -0.01221 0.00848 C184 1 -0.163045 0.514482 0.080597 11.00000 0.03064 0.12204 = 0.02785 -0.01960 -0.00074 -0.00471 AFIX 23 H18J 2 -0.175633 0.521913 0.095941 11.00000 -1.20000 H18K 2 -0.246989 0.502519 0.075010 11.00000 -1.20000 AFIX 0 C185 1 -0.128880 0.557476 0.068794 11.00000 0.03512 0.12058 = 0.03345 -0.01416 -0.01044 -0.00035 AFIX 23 H18L 2 -0.105210 0.549553 0.053861 11.00000 -1.20000 H18M 2 -0.206618 0.577704 0.068299 11.00000 -1.20000 AFIX 0 C186 1 -0.064065 0.456369 0.057712 11.00000 0.05088 0.12316 = 0.02360 -0.02784 0.00156 -0.01560 AFIX 137 H18N 2 -0.153260 0.456179 0.051978 11.00000 -1.50000 H18O 2 -0.032652 0.424720 0.059149 11.00000 -1.50000 H18P 2 -0.006650 0.473294 0.047929 11.00000 -1.50000 AFIX 0 C187 1 -0.085659 0.443193 0.094956 11.00000 0.03850 0.12738 = 0.03343 -0.00116 0.00066 -0.02049 AFIX 137 H18Q 2 -0.167987 0.427246 0.091929 11.00000 -1.50000 H18R 2 -0.090397 0.457520 0.109147 11.00000 -1.50000 H18S 2 -0.013416 0.421093 0.094669 11.00000 -1.50000 AFIX 0 C188 1 0.029375 0.619343 0.065008 11.00000 0.03645 0.10997 = 0.05666 0.00744 -0.00450 0.01124 AFIX 137 H18T 2 -0.041601 0.640756 0.061622 11.00000 -1.50000 H18U 2 0.064124 0.606261 0.051706 11.00000 -1.50000 H18V 2 0.099150 0.635746 0.072575 11.00000 -1.50000 AFIX 0 C189 1 -0.060500 0.602745 0.099152 11.00000 0.06478 0.12343 = 0.02780 -0.02328 -0.01075 0.02430 AFIX 137 H18W 2 -0.139824 0.621086 0.097071 11.00000 -1.50000 H18X 2 0.009748 0.622474 0.104566 11.00000 -1.50000 H18Y 2 -0.077993 0.578222 0.109521 11.00000 -1.50000 AFIX 0 HKLF 4 REM nacarbtmeda [P2(1)2(1)2(1)] REM wR2 = 0.384649, GooF = S = 1.05350, Restrained GooF = 1.04537 for all data REM R1 = 0.160905 for 21037 Fo > 4sig(Fo) and 0.206289 for all 32735 data REM 1823 parameters refined using 2319 restraints END WGHT 0.1080 160.5579 REM Highest difference peak 0.912, deepest hole -0.752, 1-sigma level 0.106 Q1 1 0.3481 0.5495 0.2040 11.00000 0.05 0.91 Q2 1 0.1707 0.4596 0.4203 11.00000 0.05 0.91 Q3 1 0.3037 0.5568 0.4885 11.00000 0.05 0.89 Q4 1 0.0983 0.5349 0.4874 11.00000 0.05 0.82 Q5 1 0.1529 0.4791 0.5560 11.00000 0.05 0.80 Q6 1 0.1075 0.4711 0.3443 11.00000 0.05 0.77 Q7 1 0.1184 0.5285 0.2026 11.00000 0.05 0.77 Q8 1 0.3432 0.5162 0.3432 11.00000 0.05 0.76 Q9 1 0.3851 0.5350 0.1302 11.00000 0.05 0.76 Q10 1 0.3218 0.4879 0.4875 11.00000 0.05 0.75 Q11 1 0.3262 0.4464 0.3480 11.00000 0.05 0.75 Q12 1 0.2094 0.5571 0.1317 11.00000 0.05 0.73 Q13 1 0.3547 0.4820 0.1992 11.00000 0.05 0.70 Q14 1 0.1120 0.6698 0.1451 11.00000 0.05 0.69 Q15 1 0.0617 0.3589 0.5585 11.00000 0.05 0.69 Q16 1 0.3871 0.6687 0.5059 11.00000 0.05 0.68 Q17 1 0.3678 0.4677 0.2740 11.00000 0.05 0.68 Q18 1 0.4274 0.6599 0.2251 11.00000 0.05 0.67 Q19 1 0.1588 0.5436 0.5619 11.00000 0.05 0.67 Q20 1 0.1888 0.4872 0.1308 11.00000 0.05 0.66 ; _shelx_res_checksum 9004 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Na1 Na 0.1033(5) 0.53862(19) 0.51590(9) 0.0289(11) Uani 1 1 d . . . . . C1 C 0.1956(11) 0.5147(2) 0.55435(19) 0.0272(18) Uani 1 1 d D . . . . H1 H 0.276(4) 0.5180(6) 0.5457(6) 0.033 Uiso 1 1 d D U . . . C2 C 0.1465(8) 0.4661(2) 0.55653(14) 0.022(2) Uani 1 1 d DG . . . . C3 C 0.1900(8) 0.4350(3) 0.54119(13) 0.029(3) Uani 1 1 d G . . . . H3A H 0.248385 0.444756 0.530271 0.035 Uiso 1 1 calc R U . . . C4 C 0.1479(10) 0.3896(3) 0.54184(13) 0.036(3) Uani 1 1 d G . . . . H4A H 0.177595 0.368368 0.531366 0.043 Uiso 1 1 calc R U . . . C5 C 0.0624(9) 0.3753(2) 0.55783(14) 0.029(2) Uani 1 1 d G . . . . C6 C 0.0190(8) 0.4064(3) 0.57316(13) 0.030(3) Uani 1 1 d G . . . . H6A H -0.039435 0.396661 0.584082 0.036 Uiso 1 1 calc R U . . . C7 C 0.0610(9) 0.4518(2) 0.57251(12) 0.027(2) Uani 1 1 d G . . . . H7A H 0.031354 0.473049 0.582987 0.033 Uiso 1 1 calc R U . . . C8 C 0.1422(8) 0.5592(2) 0.56319(15) 0.0289(19) Uani 1 1 d DG . . . . C9 C 0.0254(8) 0.5621(2) 0.57449(15) 0.027(2) Uani 1 1 d G . . . . H9A H -0.026882 0.535451 0.576461 0.033 Uiso 1 1 calc R U . . . C10 C -0.0150(7) 0.6040(3) 0.58291(14) 0.027(2) Uani 1 1 d G . . . . H10A H -0.094844 0.605920 0.590638 0.033 Uiso 1 1 calc R U . . . C11 C 0.0614(9) 0.6429(2) 0.58003(15) 0.035(3) Uani 1 1 d G . . . . C12 C 0.1783(8) 0.6401(2) 0.56873(15) 0.029(3) Uani 1 1 d G . . . . H12A H 0.230505 0.666707 0.566763 0.034 Uiso 1 1 calc R U . . . C13 C 0.2186(7) 0.5982(3) 0.56031(15) 0.034(3) Uani 1 1 d G . . . . H13A H 0.298470 0.596238 0.552586 0.040 Uiso 1 1 calc R U . . . C14 C 0.0138(10) 0.3234(4) 0.55831(16) 0.031(2) Uani 1 1 d D . . . . C15 C -0.0849(12) 0.3140(5) 0.5761(2) 0.040(3) Uani 1 1 d D . . . . H15A H -0.114013 0.282000 0.575347 0.060 Uiso 1 1 calc R U . . . H15B H -0.160357 0.334461 0.574424 0.060 Uiso 1 1 calc R U . . . H15C H -0.043833 0.319636 0.590078 0.060 Uiso 1 1 calc R U . . . C16 C -0.0495(15) 0.3118(6) 0.53688(18) 0.051(4) Uani 1 1 d D . . . . H16A H -0.060135 0.278421 0.535689 0.076 Uiso 1 1 calc R U . . . H16B H 0.006269 0.322815 0.525192 0.076 Uiso 1 1 calc R U . . . H16C H -0.135264 0.326629 0.535978 0.076 Uiso 1 1 calc R U . . . C17 C 0.1317(11) 0.2921(5) 0.5617(2) 0.041(3) Uani 1 1 d D . . . . H17A H 0.102006 0.260366 0.563541 0.062 Uiso 1 1 calc R U . . . H17B H 0.179186 0.301902 0.574590 0.062 Uiso 1 1 calc R U . . . H17C H 0.189738 0.294056 0.549265 0.062 Uiso 1 1 calc R U . . . C18 C 0.0096(13) 0.6908(4) 0.5883(2) 0.049(3) Uani 1 1 d D . . . . C19 C -0.0918(19) 0.6875(7) 0.6061(3) 0.103(6) Uani 1 1 d D U . . . H19A H -0.120842 0.718480 0.610071 0.154 Uiso 1 1 calc R U . . . H19B H -0.052851 0.672508 0.618638 0.154 Uiso 1 1 calc R U . . . H19C H -0.166846 0.669569 0.601126 0.154 Uiso 1 1 calc R U . . . C20 C 0.1239(16) 0.7197(6) 0.5961(3) 0.082(6) Uani 1 1 d D . . . . H20A H 0.090975 0.748720 0.602017 0.122 Uiso 1 1 calc R U . . . H20B H 0.183051 0.726156 0.584153 0.122 Uiso 1 1 calc R U . . . H20C H 0.171317 0.702947 0.607322 0.122 Uiso 1 1 calc R U . . . C21 C -0.053(2) 0.7161(7) 0.5694(2) 0.095(6) Uani 1 1 d D . . . . H21A H -0.052235 0.749245 0.572242 0.142 Uiso 1 1 calc R U . . . H21B H -0.143879 0.705764 0.567721 0.142 Uiso 1 1 calc R U . . . H21C H -0.004201 0.709620 0.556308 0.142 Uiso 1 1 calc R U . . . N1 N -0.0910(10) 0.4897(3) 0.50732(14) 0.0230(17) Uani 1 1 d D . . . . N2 N -0.0799(10) 0.5963(3) 0.50872(15) 0.0305(19) Uani 1 1 d D . . . . C22 C -0.1888(12) 0.5226(4) 0.5000(2) 0.030(2) Uani 1 1 d D . . . . H22A H -0.276097 0.507979 0.500736 0.035 Uiso 1 1 calc R U . . . H22B H -0.171289 0.530025 0.484762 0.035 Uiso 1 1 calc R U . . . C23 C -0.1915(12) 0.5662(4) 0.5126(2) 0.033(2) Uani 1 1 d D . . . . H23A H -0.272768 0.583040 0.509068 0.040 Uiso 1 1 calc R U . . . H23B H -0.194482 0.558453 0.528032 0.040 Uiso 1 1 calc R U . . . C24 C -0.0660(17) 0.4544(5) 0.49124(18) 0.038(3) Uani 1 1 d D . . . . H24A H -0.146578 0.437147 0.488493 0.057 Uiso 1 1 calc R U . . . H24B H 0.001699 0.433397 0.496487 0.057 Uiso 1 1 calc R U . . . H24C H -0.036337 0.468909 0.477932 0.057 Uiso 1 1 calc R U . . . C25 C -0.1348(13) 0.4670(4) 0.52700(15) 0.023(2) Uani 1 1 d D . . . . H25A H -0.219982 0.452555 0.524522 0.035 Uiso 1 1 calc R U . . . H25B H -0.142791 0.489856 0.538476 0.035 Uiso 1 1 calc R U . . . H25C H -0.071066 0.443579 0.531179 0.035 Uiso 1 1 calc R U . . . C26 C -0.0929(16) 0.6203(5) 0.48825(17) 0.040(3) Uani 1 1 d D . . . . H26A H -0.170651 0.639932 0.488587 0.060 Uiso 1 1 calc R U . . . H26B H -0.101509 0.597769 0.476660 0.060 Uiso 1 1 calc R U . . . H26C H -0.015158 0.639242 0.485765 0.060 Uiso 1 1 calc R U . . . C27 C -0.0659(18) 0.6307(5) 0.52566(19) 0.043(3) Uani 1 1 d D . . . . H27A H -0.134897 0.653863 0.524199 0.065 Uiso 1 1 calc R U . . . H27B H 0.019751 0.645550 0.524443 0.065 Uiso 1 1 calc R U . . . H27C H -0.073262 0.615758 0.539676 0.065 Uiso 1 1 calc R U . . . Na2 Na 0.3639(5) 0.5258(2) 0.44334(9) 0.0313(11) Uani 1 1 d . . . . . C28 C 0.2770(11) 0.5213(2) 0.48387(19) 0.0263(16) Uani 1 1 d D . . . . H28 H 0.199(4) 0.5203(6) 0.4744(7) 0.032 Uiso 1 1 d D U . . . C29 C 0.3381(8) 0.4750(2) 0.48817(15) 0.0231(19) Uani 1 1 d DG . . . . C30 C 0.2805(8) 0.4385(3) 0.47733(14) 0.031(3) Uani 1 1 d G . . . . H30A H 0.206628 0.443738 0.468427 0.038 Uiso 1 1 calc R U . . . C31 C 0.3310(9) 0.3945(2) 0.47950(15) 0.033(3) Uani 1 1 d G . . . . H31A H 0.291657 0.369542 0.472095 0.040 Uiso 1 1 calc R U . . . C32 C 0.4391(9) 0.38686(19) 0.49253(16) 0.031(3) Uani 1 1 d G . . . . C33 C 0.4967(7) 0.4233(3) 0.50337(14) 0.029(3) Uani 1 1 d G . . . . H33A H 0.570632 0.418120 0.512267 0.034 Uiso 1 1 calc R U . . . C34 C 0.4462(8) 0.4674(2) 0.50119(14) 0.020(2) Uani 1 1 d G . . . . H34A H 0.485605 0.492316 0.508600 0.024 Uiso 1 1 calc R U . . . C35 C 0.3132(9) 0.5688(2) 0.49147(15) 0.0278(18) Uani 1 1 d DG . . . . C36 C 0.4114(8) 0.5784(2) 0.50621(14) 0.026(2) Uani 1 1 d G . . . . H36A H 0.459537 0.554031 0.512538 0.031 Uiso 1 1 calc R U . . . C37 C 0.4391(8) 0.6236(3) 0.51169(13) 0.026(2) Uani 1 1 d G . . . . H37A H 0.506144 0.630185 0.521770 0.031 Uiso 1 1 calc R U . . . C38 C 0.3686(9) 0.65932(19) 0.50243(15) 0.026(2) Uani 1 1 d G . . . . C39 C 0.2704(9) 0.6497(2) 0.48769(15) 0.034(3) Uani 1 1 d G . . . . H39A H 0.222242 0.674128 0.481364 0.041 Uiso 1 1 calc R U . . . C40 C 0.2427(8) 0.6045(3) 0.48221(14) 0.033(2) Uani 1 1 d G . . . . H40A H 0.175633 0.597974 0.472132 0.040 Uiso 1 1 calc R U . . . C41 C 0.5018(11) 0.3370(4) 0.49443(16) 0.034(2) Uani 1 1 d D . . . . C42 C 0.4010(12) 0.3036(5) 0.5036(2) 0.042(3) Uani 1 1 d D . . . . H42A H 0.434471 0.272195 0.502565 0.062 Uiso 1 1 calc R U . . . H42B H 0.319353 0.306158 0.495456 0.062 Uiso 1 1 calc R U . . . H42C H 0.384380 0.311195 0.518664 0.062 Uiso 1 1 calc R U . . . C43 C 0.6253(12) 0.3347(5) 0.5081(2) 0.039(3) Uani 1 1 d D . . . . H43A H 0.659032 0.303216 0.508085 0.058 Uiso 1 1 calc R U . . . H43B H 0.604657 0.343981 0.522799 0.058 Uiso 1 1 calc R U . . . H43C H 0.691429 0.355458 0.502141 0.058 Uiso 1 1 calc R U . . . C44 C 0.5359(15) 0.3214(5) 0.47169(17) 0.043(3) Uani 1 1 d D . . . . H44A H 0.561494 0.288978 0.471919 0.065 Uiso 1 1 calc R U . . . H44B H 0.608568 0.339942 0.466198 0.065 Uiso 1 1 calc R U . . . H44C H 0.459561 0.325320 0.462379 0.065 Uiso 1 1 calc R U . . . C45 C 0.4003(9) 0.7109(4) 0.50858(14) 0.022(2) Uani 1 1 d D . . . . C46 C 0.4213(13) 0.7375(5) 0.48783(16) 0.034(3) Uani 1 1 d D . . . . H46A H 0.438160 0.769835 0.491162 0.051 Uiso 1 1 calc R U . . . H46B H 0.342883 0.735095 0.478871 0.051 Uiso 1 1 calc R U . . . H46C H 0.496290 0.724632 0.480113 0.051 Uiso 1 1 calc R U . . . C47 C 0.5218(11) 0.7159(5) 0.52261(19) 0.033(3) Uani 1 1 d D . . . . H47A H 0.542870 0.748520 0.524298 0.050 Uiso 1 1 calc R U . . . H47B H 0.595543 0.700060 0.515818 0.050 Uiso 1 1 calc R U . . . H47C H 0.505008 0.702296 0.536709 0.050 Uiso 1 1 calc R U . . . C48 C 0.2838(12) 0.7314(5) 0.5206(2) 0.041(3) Uani 1 1 d D . . . . H48A H 0.306992 0.761930 0.525952 0.062 Uiso 1 1 calc R U . . . H48B H 0.260879 0.711428 0.532684 0.062 Uiso 1 1 calc R U . . . H48C H 0.208984 0.733826 0.510863 0.062 Uiso 1 1 calc R U . . . N3 N 0.5748(11) 0.4882(3) 0.43571(16) 0.034(2) Uani 1 1 d D . . . . N4 N 0.5256(10) 0.5907(4) 0.43756(16) 0.034(2) Uani 1 1 d D . . . . C49 C 0.6747(12) 0.5236(4) 0.4380(3) 0.042(3) Uani 1 1 d D . . . . H49A H 0.757166 0.512429 0.431496 0.050 Uiso 1 1 calc R U . . . H49B H 0.691084 0.529041 0.453394 0.050 Uiso 1 1 calc R U . . . C50 C 0.6379(13) 0.5680(5) 0.4276(2) 0.041(3) Uani 1 1 d D . . . . H50A H 0.713915 0.589068 0.428235 0.050 Uiso 1 1 calc R U . . . H50B H 0.617887 0.562295 0.412354 0.050 Uiso 1 1 calc R U . . . C51 C 0.5759(15) 0.4709(6) 0.41375(16) 0.041(3) Uani 1 1 d D . . . . H51A H 0.662835 0.458664 0.410387 0.062 Uiso 1 1 calc R U . . . H51B H 0.554901 0.495889 0.403828 0.062 Uiso 1 1 calc R U . . . H51C H 0.510785 0.446377 0.412297 0.062 Uiso 1 1 calc R U . . . C52 C 0.6042(18) 0.4503(5) 0.4502(2) 0.054(4) Uani 1 1 d D . . . . H52A H 0.680470 0.433417 0.444944 0.081 Uiso 1 1 calc R U . . . H52B H 0.528805 0.429569 0.450981 0.081 Uiso 1 1 calc R U . . . H52C H 0.622864 0.462458 0.464565 0.081 Uiso 1 1 calc R U . . . C53 C 0.4814(16) 0.6272(5) 0.4231(2) 0.047(3) Uani 1 1 d D . . . . H53A H 0.553301 0.648805 0.420559 0.070 Uiso 1 1 calc R U . . . H53B H 0.407778 0.643581 0.429657 0.070 Uiso 1 1 calc R U . . . H53C H 0.453595 0.613744 0.409470 0.070 Uiso 1 1 calc R U . . . C54 C 0.5681(16) 0.6117(5) 0.45773(19) 0.045(3) Uani 1 1 d D . . . . H54A H 0.647710 0.629622 0.455257 0.067 Uiso 1 1 calc R U . . . H54B H 0.586021 0.587496 0.468262 0.067 Uiso 1 1 calc R U . . . H54C H 0.499016 0.631853 0.463166 0.067 Uiso 1 1 calc R U . . . Na3 Na 0.1200(5) 0.46381(19) 0.37324(8) 0.0232(10) Uani 1 1 d . . . . . C55 C 0.2101(10) 0.4900(2) 0.41118(19) 0.0225(16) Uani 1 1 d D . . . . H55 H 0.289(4) 0.4861(6) 0.4021(6) 0.027 Uiso 1 1 d D U . . . C56 C 0.1568(7) 0.4459(2) 0.42053(13) 0.0216(16) Uani 1 1 d DG . . . . C57 C 0.2317(6) 0.4062(3) 0.41884(14) 0.023(2) Uani 1 1 d G . . . . H57A H 0.313697 0.407092 0.411697 0.028 Uiso 1 1 calc R U . . . C58 C 0.1867(8) 0.3653(2) 0.42761(14) 0.030(3) Uani 1 1 d G . . . . H58A H 0.237922 0.338176 0.426460 0.036 Uiso 1 1 calc R U . . . C59 C 0.0668(8) 0.3640(2) 0.43806(14) 0.022(2) Uani 1 1 d G . . . . C60 C -0.0082(6) 0.4037(3) 0.43975(13) 0.027(3) Uani 1 1 d G . . . . H60A H -0.090149 0.402798 0.446893 0.032 Uiso 1 1 calc R U . . . C61 C 0.0368(7) 0.4446(2) 0.43098(14) 0.019(2) Uani 1 1 d G . . . . H61A H -0.014376 0.471715 0.432130 0.023 Uiso 1 1 calc R U . . . C62 C 0.1640(8) 0.53904(19) 0.41339(13) 0.0215(16) Uani 1 1 d DG . . . . C63 C 0.0779(8) 0.5533(2) 0.42928(11) 0.024(2) Uani 1 1 d G . . . . H63A H 0.049681 0.532316 0.439966 0.029 Uiso 1 1 calc R U . . . C64 C 0.0330(8) 0.5984(2) 0.42953(12) 0.022(2) Uani 1 1 d G . . . . H64A H -0.025879 0.608168 0.440386 0.026 Uiso 1 1 calc R U . . . C65 C 0.0742(8) 0.6292(2) 0.41389(14) 0.025(2) Uani 1 1 d G . . . . C66 C 0.1603(9) 0.6149(2) 0.39800(12) 0.027(3) Uani 1 1 d G . . . . H66A H 0.188533 0.635878 0.387316 0.032 Uiso 1 1 calc R U . . . C67 C 0.2052(8) 0.5698(3) 0.39775(12) 0.024(2) Uani 1 1 d G . . . . H67A H 0.264095 0.560026 0.386896 0.029 Uiso 1 1 calc R U . . . C68 C 0.0129(10) 0.3184(4) 0.44818(15) 0.030(2) Uani 1 1 d D . . . . C69 C -0.1125(11) 0.3042(5) 0.4366(2) 0.042(3) Uani 1 1 d D . . . . H69A H -0.134149 0.272387 0.440343 0.063 Uiso 1 1 calc R U . . . H69B H -0.099423 0.306589 0.421091 0.063 Uiso 1 1 calc R U . . . H69C H -0.184168 0.324449 0.440974 0.063 Uiso 1 1 calc R U . . . C70 C 0.1103(12) 0.2789(4) 0.4463(2) 0.040(3) Uani 1 1 d D . . . . H70A H 0.067960 0.250179 0.450713 0.060 Uiso 1 1 calc R U . . . H70B H 0.185507 0.284878 0.455645 0.060 Uiso 1 1 calc R U . . . H70C H 0.139899 0.276210 0.431448 0.060 Uiso 1 1 calc R U . . . C71 C -0.0200(14) 0.3246(5) 0.47189(15) 0.037(3) Uani 1 1 d D . . . . H71A H -0.043046 0.294853 0.478144 0.055 Uiso 1 1 calc R U . . . H71B H -0.094007 0.345784 0.473326 0.055 Uiso 1 1 calc R U . . . H71C H 0.056066 0.337297 0.479399 0.055 Uiso 1 1 calc R U . . . C72 C 0.0201(11) 0.6792(4) 0.41341(17) 0.033(2) Uani 1 1 d D . . . . C73 C -0.0457(16) 0.6883(5) 0.39188(19) 0.049(4) Uani 1 1 d D . . . . H73A H -0.088021 0.718487 0.392184 0.073 Uiso 1 1 calc R U . . . H73B H -0.111550 0.664538 0.389153 0.073 Uiso 1 1 calc R U . . . H73C H 0.020081 0.687693 0.380468 0.073 Uiso 1 1 calc R U . . . C74 C 0.1329(13) 0.7129(5) 0.4161(3) 0.053(4) Uani 1 1 d D . . . . H74A H 0.099811 0.744404 0.414911 0.079 Uiso 1 1 calc R U . . . H74B H 0.198103 0.707479 0.404847 0.079 Uiso 1 1 calc R U . . . H74C H 0.173303 0.708546 0.430164 0.079 Uiso 1 1 calc R U . . . C75 C -0.0799(15) 0.6895(6) 0.4310(2) 0.054(4) Uani 1 1 d D . . . . H75A H -0.106214 0.721859 0.430109 0.081 Uiso 1 1 calc R U . . . H75B H -0.040795 0.683529 0.445038 0.081 Uiso 1 1 calc R U . . . H75C H -0.156780 0.669895 0.429044 0.081 Uiso 1 1 calc R U . . . N5 N -0.0624(9) 0.4056(3) 0.36667(14) 0.0258(18) Uani 1 1 d D . . . . N6 N -0.0754(9) 0.5122(3) 0.36502(15) 0.0236(17) Uani 1 1 d D . . . . C76 C -0.1758(10) 0.4349(4) 0.3705(2) 0.024(2) Uani 1 1 d D . . . . H76A H -0.180862 0.441987 0.385953 0.029 Uiso 1 1 calc R U . . . H76B H -0.255808 0.417623 0.366560 0.029 Uiso 1 1 calc R U . . . C77 C -0.1734(11) 0.4788(4) 0.3582(2) 0.025(2) Uani 1 1 d D . . . . H77A H -0.158153 0.471609 0.342879 0.030 Uiso 1 1 calc R U . . . H77B H -0.260688 0.493344 0.359281 0.030 Uiso 1 1 calc R U . . . C78 C -0.0492(17) 0.3713(5) 0.38364(19) 0.041(3) Uani 1 1 d D . . . . H78A H -0.130754 0.353780 0.384861 0.062 Uiso 1 1 calc R U . . . H78B H -0.030779 0.386638 0.397275 0.062 Uiso 1 1 calc R U . . . H78C H 0.022708 0.350321 0.380137 0.062 Uiso 1 1 calc R U . . . C79 C -0.0796(14) 0.3821(5) 0.34615(17) 0.035(3) Uani 1 1 d D . . . . H79A H -0.157484 0.362540 0.346819 0.053 Uiso 1 1 calc R U . . . H79B H -0.002629 0.363128 0.343170 0.053 Uiso 1 1 calc R U . . . H79C H -0.090353 0.404887 0.334727 0.053 Uiso 1 1 calc R U . . . C80 C -0.1204(14) 0.5365(5) 0.38418(18) 0.033(3) Uani 1 1 d D . . . . H80A H -0.203052 0.552140 0.381062 0.050 Uiso 1 1 calc R U . . . H80B H -0.054604 0.559197 0.388462 0.050 Uiso 1 1 calc R U . . . H80C H -0.133538 0.514465 0.395856 0.050 Uiso 1 1 calc R U . . . C81 C -0.0483(15) 0.5464(5) 0.3485(2) 0.040(3) Uani 1 1 d D . . . . H81A H -0.130088 0.561299 0.344212 0.060 Uiso 1 1 calc R U . . . H81B H -0.008928 0.531269 0.336030 0.060 Uiso 1 1 calc R U . . . H81C H 0.012257 0.569434 0.354156 0.060 Uiso 1 1 calc R U . . . Na4 Na 0.3821(5) 0.4710(2) 0.30078(8) 0.0296(11) Uani 1 1 d . . . . . C82 C 0.2934(10) 0.4807(2) 0.34116(18) 0.0187(15) Uani 1 1 d D . . . . H82 H 0.216(4) 0.4812(6) 0.3316(6) 0.022 Uiso 1 1 d D U . . . C83 C 0.3294(8) 0.4332(2) 0.34908(14) 0.0210(16) Uani 1 1 d DG . . . . C84 C 0.2538(7) 0.3976(3) 0.34096(13) 0.0253(18) Uani 1 1 d G . . . . H84A H 0.225969 0.401214 0.325692 0.030 Uiso 1 1 calc R U . . . C85 C 0.2775(8) 0.3526(2) 0.34743(14) 0.032(3) Uani 1 1 d G . . . . H85A H 0.225857 0.328271 0.341875 0.039 Uiso 1 1 calc R U . . . C86 C 0.3767(9) 0.34338(19) 0.36202(14) 0.025(2) Uani 1 1 d G . . . . C87 C 0.4523(8) 0.3790(2) 0.37015(13) 0.027(3) Uani 1 1 d G . . . . H87A H 0.520086 0.372710 0.380119 0.032 Uiso 1 1 calc R U . . . C88 C 0.4286(8) 0.4240(2) 0.36368(14) 0.025(2) Uani 1 1 d G . . . . H88A H 0.480216 0.448330 0.369231 0.030 Uiso 1 1 calc R U . . . C89 C 0.3530(7) 0.5273(2) 0.34511(13) 0.0189(18) Uani 1 1 d DG . . . . C90 C 0.4573(7) 0.5354(2) 0.35888(13) 0.020(2) Uani 1 1 d G . . . . H90A H 0.492804 0.510859 0.367086 0.024 Uiso 1 1 calc R U . . . C91 C 0.5097(7) 0.5792(2) 0.36066(12) 0.020(2) Uani 1 1 d G . . . . H91A H 0.580998 0.584737 0.370079 0.024 Uiso 1 1 calc R U . . . C92 C 0.4578(8) 0.61509(19) 0.34866(14) 0.021(2) Uani 1 1 d G . . . . C93 C 0.3535(8) 0.6071(2) 0.33489(13) 0.029(3) Uani 1 1 d G . . . . H93A H 0.318011 0.631560 0.326684 0.035 Uiso 1 1 calc R U . . . C94 C 0.3011(7) 0.5632(3) 0.33311(12) 0.020(2) Uani 1 1 d G . . . . H94A H 0.229814 0.557682 0.323691 0.024 Uiso 1 1 calc R U . . . C95 C 0.4048(10) 0.2926(4) 0.36932(16) 0.033(2) Uani 1 1 d D . . . . C96 C 0.4301(15) 0.2636(5) 0.34935(18) 0.044(3) Uani 1 1 d D . . . . H96A H 0.455546 0.232452 0.353666 0.065 Uiso 1 1 calc R U . . . H96B H 0.500614 0.277453 0.340927 0.065 Uiso 1 1 calc R U . . . H96C H 0.350379 0.262119 0.340669 0.065 Uiso 1 1 calc R U . . . C97 C 0.2848(11) 0.2729(5) 0.3806(2) 0.040(3) Uani 1 1 d D . . . . H97A H 0.297123 0.239880 0.382944 0.060 Uiso 1 1 calc R U . . . H97B H 0.207094 0.277908 0.371758 0.060 Uiso 1 1 calc R U . . . H97C H 0.273230 0.288229 0.394497 0.060 Uiso 1 1 calc R U . . . C98 C 0.5218(11) 0.2883(5) 0.3843(2) 0.038(3) Uani 1 1 d D . . . . H98A H 0.532356 0.256197 0.388566 0.058 Uiso 1 1 calc R U . . . H98B H 0.507466 0.307358 0.397005 0.058 Uiso 1 1 calc R U . . . H98C H 0.600818 0.298730 0.376822 0.058 Uiso 1 1 calc R U . . . C99 C 0.5178(10) 0.6646(4) 0.34953(15) 0.027(2) Uani 1 1 d D . . . . C100 C 0.5621(14) 0.6792(5) 0.32711(16) 0.036(3) Uani 1 1 d D . . . . H10B H 0.597799 0.710376 0.327690 0.054 Uiso 1 1 calc R U . . . H10C H 0.487163 0.678494 0.317320 0.054 Uiso 1 1 calc R U . . . H10D H 0.629513 0.657971 0.321963 0.054 Uiso 1 1 calc R U . . . C101 C 0.4156(13) 0.6988(5) 0.3574(2) 0.041(3) Uani 1 1 d D . . . . H10E H 0.455122 0.729365 0.358623 0.061 Uiso 1 1 calc R U . . . H10F H 0.383227 0.689125 0.371520 0.061 Uiso 1 1 calc R U . . . H10G H 0.342643 0.699913 0.347268 0.061 Uiso 1 1 calc R U . . . C102 C 0.6367(12) 0.6674(5) 0.3644(2) 0.041(3) Uani 1 1 d D . . . . H10H H 0.676848 0.697855 0.363116 0.062 Uiso 1 1 calc R U . . . H10I H 0.700388 0.643861 0.360265 0.062 Uiso 1 1 calc R U . . . H10J H 0.608915 0.662322 0.379205 0.062 Uiso 1 1 calc R U . . . N7 N 0.5475(10) 0.4069(4) 0.29524(16) 0.037(2) Uani 1 1 d D . . . . N8 N 0.5937(10) 0.5101(4) 0.29238(16) 0.035(2) Uani 1 1 d D . . . . C103 C 0.6625(13) 0.4281(5) 0.2855(3) 0.054(3) Uani 1 1 d D . . . . H10K H 0.648302 0.430724 0.269858 0.065 Uiso 1 1 calc R U . . . H10L H 0.739005 0.407837 0.287795 0.065 Uiso 1 1 calc R U . . . C104 C 0.6924(13) 0.4743(5) 0.2943(3) 0.054(3) Uani 1 1 d D . . . . H10M H 0.712875 0.470670 0.309709 0.065 Uiso 1 1 calc R U . . . H10N H 0.772849 0.485552 0.287202 0.065 Uiso 1 1 calc R U . . . C105 C 0.574(2) 0.3836(7) 0.3156(2) 0.078(6) Uani 1 1 d D . . . . H10O H 0.648341 0.362666 0.313819 0.117 Uiso 1 1 calc R U . . . H10P H 0.496880 0.366181 0.320034 0.117 Uiso 1 1 calc R U . . . H10Q H 0.595286 0.406536 0.326589 0.117 Uiso 1 1 calc R U . . . C106 C 0.504(2) 0.3721(7) 0.2799(3) 0.082(5) Uani 1 1 d D . . . . H10R H 0.570763 0.348110 0.278626 0.122 Uiso 1 1 calc R U . . . H10S H 0.490077 0.386444 0.265863 0.122 Uiso 1 1 calc R U . . . H10T H 0.421894 0.358410 0.284882 0.122 Uiso 1 1 calc R U . . . C107 C 0.5978(19) 0.5334(7) 0.2717(2) 0.071(5) Uani 1 1 d D . . . . H10U H 0.683594 0.547833 0.269816 0.107 Uiso 1 1 calc R U . . . H10V H 0.529597 0.557030 0.271261 0.107 Uiso 1 1 calc R U . . . H10W H 0.582989 0.511075 0.260244 0.107 Uiso 1 1 calc R U . . . C108 C 0.6219(19) 0.5432(7) 0.3093(2) 0.072(5) Uani 1 1 d D . . . . H10X H 0.712482 0.553767 0.307970 0.108 Uiso 1 1 calc R U . . . H10Y H 0.609633 0.528553 0.323303 0.108 Uiso 1 1 calc R U . . . H10Z H 0.562527 0.569445 0.308004 0.108 Uiso 1 1 calc R U . . . Na5 Na 0.1435(5) 0.5298(2) 0.22983(8) 0.0342(12) Uani 1 1 d . . . . . C109 C 0.2295(10) 0.5038(2) 0.26871(19) 0.0257(16) Uani 1 1 d D . . . . H109 H 0.311(4) 0.5078(6) 0.2604(6) 0.031 Uiso 1 1 d D U . . . C110 C 0.1830(8) 0.4547(2) 0.27032(13) 0.0251(17) Uani 1 1 d DG . . . . C111 C 0.2250(8) 0.4240(3) 0.25470(12) 0.028(2) Uani 1 1 d G . . . . H11A H 0.282603 0.434034 0.243715 0.034 Uiso 1 1 calc R U . . . C112 C 0.1827(9) 0.3787(3) 0.25517(13) 0.040(3) Uani 1 1 d G . . . . H11B H 0.211409 0.357675 0.244499 0.048 Uiso 1 1 calc R U . . . C113 C 0.0984(8) 0.3640(2) 0.27125(15) 0.031(2) Uani 1 1 d G . . . . C114 C 0.0564(7) 0.3947(2) 0.28686(12) 0.024(2) Uani 1 1 d G . . . . H11C H -0.001187 0.384652 0.297846 0.029 Uiso 1 1 calc R U . . . C115 C 0.0987(8) 0.4400(2) 0.28639(11) 0.022(2) Uani 1 1 d G . . . . H11D H 0.070005 0.461012 0.297063 0.026 Uiso 1 1 calc R U . . . C116 C 0.1742(7) 0.5481(2) 0.27752(13) 0.0228(16) Uani 1 1 d DG . . . . C117 C 0.0568(7) 0.5506(2) 0.28869(13) 0.021(2) Uani 1 1 d G . . . . H11E H 0.006269 0.523606 0.290910 0.025 Uiso 1 1 calc R U . . . C118 C 0.0133(6) 0.5925(3) 0.29661(13) 0.027(3) Uani 1 1 d G . . . . H11F H -0.066901 0.594190 0.304241 0.032 Uiso 1 1 calc R U . . . C119 C 0.0872(8) 0.6320(2) 0.29336(14) 0.026(2) Uani 1 1 d G . . . . C120 C 0.2046(7) 0.6295(2) 0.28219(14) 0.026(2) Uani 1 1 d G . . . . H12B H 0.255108 0.656440 0.279973 0.031 Uiso 1 1 calc R U . . . C121 C 0.2481(6) 0.5875(3) 0.27427(13) 0.026(2) Uani 1 1 d G . . . . H12C H 0.328280 0.585856 0.266642 0.031 Uiso 1 1 calc R U . . . C122 C 0.0477(11) 0.3126(4) 0.27186(18) 0.040(3) Uani 1 1 d D . . . . C123 C -0.0273(17) 0.3025(7) 0.2512(2) 0.073(5) Uani 1 1 d D . . . . H12D H -0.050293 0.269871 0.250745 0.110 Uiso 1 1 calc R U . . . H12E H 0.027490 0.310194 0.238863 0.110 Uiso 1 1 calc R U . . . H12F H -0.107242 0.321064 0.250873 0.110 Uiso 1 1 calc R U . . . C124 C 0.1649(13) 0.2804(6) 0.2731(3) 0.079(6) Uani 1 1 d D . . . . H12G H 0.135417 0.249697 0.277445 0.119 Uiso 1 1 calc R U . . . H12H H 0.227465 0.292100 0.283660 0.119 Uiso 1 1 calc R U . . . H12I H 0.207009 0.278534 0.259034 0.119 Uiso 1 1 calc R U . . . C125 C -0.0428(13) 0.3018(6) 0.2907(2) 0.046(3) Uani 1 1 d D . . . . H12J H -0.074336 0.270084 0.289466 0.069 Uiso 1 1 calc R U . . . H12K H -0.117443 0.322875 0.290504 0.069 Uiso 1 1 calc R U . . . H12L H 0.005257 0.305392 0.304167 0.069 Uiso 1 1 calc R U . . . C126 C 0.0360(11) 0.6778(4) 0.30261(17) 0.037(2) Uani 1 1 d D . . . . C127 C -0.0891(12) 0.6918(5) 0.2910(2) 0.047(3) Uani 1 1 d D . . . . H12M H -0.133653 0.715886 0.299153 0.070 Uiso 1 1 calc R U . . . H12N H -0.146718 0.665093 0.289588 0.070 Uiso 1 1 calc R U . . . H12O H -0.067066 0.703470 0.276680 0.070 Uiso 1 1 calc R U . . . C128 C 0.1350(13) 0.7169(5) 0.3004(2) 0.046(3) Uani 1 1 d D . . . . H12P H 0.107444 0.742912 0.309226 0.069 Uiso 1 1 calc R U . . . H12Q H 0.139768 0.726492 0.285331 0.069 Uiso 1 1 calc R U . . . H12R H 0.221261 0.706259 0.305084 0.069 Uiso 1 1 calc R U . . . C129 C 0.0050(15) 0.6730(5) 0.32647(17) 0.047(4) Uani 1 1 d D . . . . H12S H -0.022977 0.702775 0.332165 0.071 Uiso 1 1 calc R U . . . H12T H 0.083232 0.662637 0.334131 0.071 Uiso 1 1 calc R U . . . H12U H -0.065290 0.650477 0.328402 0.071 Uiso 1 1 calc R U . . . N9 N -0.0541(10) 0.4820(4) 0.22290(15) 0.040(2) Uani 1 1 d D . . . . N10 N -0.0380(10) 0.5874(4) 0.22374(15) 0.041(2) Uani 1 1 d D . . . . C130 C -0.1513(13) 0.5145(5) 0.2148(2) 0.050(3) Uani 1 1 d D . . . . H13B H -0.239118 0.500270 0.215497 0.060 Uiso 1 1 calc R U . . . H13C H -0.132126 0.521596 0.199613 0.060 Uiso 1 1 calc R U . . . C131 C -0.1512(12) 0.5580(5) 0.2276(3) 0.050(3) Uani 1 1 d D . . . . H13D H -0.231451 0.575564 0.224099 0.060 Uiso 1 1 calc R U . . . H13E H -0.154486 0.550180 0.242977 0.060 Uiso 1 1 calc R U . . . C132 C -0.0256(16) 0.4470(5) 0.2067(2) 0.052(3) Uani 1 1 d D . . . . H13F H -0.107511 0.433154 0.201746 0.077 Uiso 1 1 calc R U . . . H13G H 0.030419 0.423206 0.212926 0.077 Uiso 1 1 calc R U . . . H13H H 0.019447 0.461305 0.194528 0.077 Uiso 1 1 calc R U . . . C133 C -0.1057(15) 0.4589(6) 0.24186(17) 0.045(3) Uani 1 1 d D . . . . H13I H -0.185597 0.442173 0.238040 0.067 Uiso 1 1 calc R U . . . H13J H -0.125838 0.481726 0.252913 0.067 Uiso 1 1 calc R U . . . H13K H -0.040509 0.437222 0.247355 0.067 Uiso 1 1 calc R U . . . C134 C -0.0477(15) 0.6091(6) 0.20266(16) 0.046(3) Uani 1 1 d D . . . . H13L H -0.133633 0.623636 0.201175 0.069 Uiso 1 1 calc R U . . . H13M H -0.036979 0.585732 0.191484 0.069 Uiso 1 1 calc R U . . . H13N H 0.020836 0.632366 0.201202 0.069 Uiso 1 1 calc R U . . . C135 C -0.0309(18) 0.6238(5) 0.23990(19) 0.054(3) Uani 1 1 d D . . . . H13O H -0.104866 0.644852 0.238045 0.081 Uiso 1 1 calc R U . . . H13P H 0.051156 0.640786 0.238220 0.081 Uiso 1 1 calc R U . . . H13Q H -0.034426 0.610157 0.254242 0.081 Uiso 1 1 calc R U . . . Na6 Na 0.4083(5) 0.5344(2) 0.15843(8) 0.0291(11) Uani 1 1 d . . . . . C136 C 0.3138(10) 0.5151(2) 0.19692(18) 0.0241(16) Uani 1 1 d D . . . . H136 H 0.237(4) 0.5163(6) 0.1873(6) 0.029 Uiso 1 1 d D U . . . C137 C 0.3687(8) 0.4675(2) 0.20046(14) 0.0240(19) Uani 1 1 d DG . . . . C138 C 0.4702(8) 0.4558(2) 0.21422(13) 0.023(2) Uani 1 1 d G . . . . H13R H 0.508624 0.478594 0.223137 0.028 Uiso 1 1 calc R U . . . C139 C 0.5156(8) 0.4109(3) 0.21494(13) 0.031(3) Uani 1 1 d G . . . . H13S H 0.585051 0.402888 0.224351 0.037 Uiso 1 1 calc R U . . . C140 C 0.4595(9) 0.3776(2) 0.20190(15) 0.030(2) Uani 1 1 d G . . . . C141 C 0.3579(9) 0.3892(3) 0.18814(14) 0.033(3) Uani 1 1 d G . . . . H14A H 0.319546 0.366483 0.179228 0.039 Uiso 1 1 calc R U . . . C142 C 0.3125(8) 0.4342(3) 0.18742(14) 0.031(3) Uani 1 1 d G . . . . H14B H 0.243117 0.442189 0.178013 0.037 Uiso 1 1 calc R U . . . C143 C 0.3560(8) 0.5614(2) 0.20552(13) 0.0214(15) Uani 1 1 d DG . . . . C144 C 0.2902(7) 0.5992(3) 0.19716(12) 0.028(2) Uani 1 1 d G . . . . H14C H 0.224280 0.594889 0.186622 0.033 Uiso 1 1 calc R U . . . C145 C 0.3207(8) 0.6431(2) 0.20424(13) 0.025(2) Uani 1 1 d G . . . . H14D H 0.275701 0.668927 0.198530 0.031 Uiso 1 1 calc R U . . . C146 C 0.4171(8) 0.64939(19) 0.21966(13) 0.024(2) Uani 1 1 d G . . . . C147 C 0.4830(7) 0.6117(2) 0.22802(12) 0.024(2) Uani 1 1 d G . . . . H14E H 0.548884 0.615942 0.238558 0.028 Uiso 1 1 calc R U . . . C148 C 0.4524(7) 0.5677(2) 0.22094(13) 0.023(2) Uani 1 1 d G . . . . H14F H 0.497466 0.541904 0.226651 0.027 Uiso 1 1 calc R U . . . C149 C 0.5134(11) 0.3271(4) 0.20159(16) 0.035(3) Uani 1 1 d D . . . . C150 C 0.5556(15) 0.3144(5) 0.17887(17) 0.043(4) Uani 1 1 d D . . . . H15D H 0.584845 0.282332 0.178606 0.065 Uiso 1 1 calc R U . . . H15E H 0.627400 0.334432 0.174352 0.065 Uiso 1 1 calc R U . . . H15F H 0.481471 0.318168 0.169066 0.065 Uiso 1 1 calc R U . . . C151 C 0.6299(13) 0.3204(5) 0.2166(2) 0.050(4) Uani 1 1 d D . . . . H15G H 0.660567 0.288584 0.215589 0.075 Uiso 1 1 calc R U . . . H15H H 0.603285 0.327019 0.231336 0.075 Uiso 1 1 calc R U . . . H15I H 0.700603 0.341273 0.212387 0.075 Uiso 1 1 calc R U . . . C152 C 0.4051(13) 0.2941(5) 0.2085(2) 0.046(3) Uani 1 1 d D . . . . H15J H 0.437258 0.262450 0.207628 0.069 Uiso 1 1 calc R U . . . H15K H 0.329541 0.297731 0.198971 0.069 Uiso 1 1 calc R U . . . H15L H 0.379057 0.300943 0.223253 0.069 Uiso 1 1 calc R U . . . C153 C 0.4542(10) 0.7000(4) 0.22721(15) 0.033(2) Uani 1 1 d D . . . . C154 C 0.5100(15) 0.7261(5) 0.20809(18) 0.046(3) Uani 1 1 d D . . . . H15M H 0.536235 0.756989 0.212615 0.069 Uiso 1 1 calc R U . . . H15N H 0.443367 0.728416 0.196859 0.069 Uiso 1 1 calc R U . . . H15O H 0.586344 0.709651 0.202497 0.069 Uiso 1 1 calc R U . . . C155 C 0.3296(12) 0.7238(5) 0.2347(2) 0.046(3) Uani 1 1 d D . . . . H15P H 0.346661 0.756667 0.236676 0.069 Uiso 1 1 calc R U . . . H15Q H 0.300713 0.710343 0.248244 0.069 Uiso 1 1 calc R U . . . H15R H 0.261111 0.719795 0.223828 0.069 Uiso 1 1 calc R U . . . C156 C 0.5525(14) 0.7007(6) 0.2456(2) 0.056(4) Uani 1 1 d D . . . . H15S H 0.567299 0.732522 0.250174 0.083 Uiso 1 1 calc R U . . . H15T H 0.635238 0.687267 0.240801 0.083 Uiso 1 1 calc R U . . . H15U H 0.518008 0.682886 0.257662 0.083 Uiso 1 1 calc R U . . . N11 N 0.6000(10) 0.4877(4) 0.14898(17) 0.034(2) Uani 1 1 d D . . . . N12 N 0.5917(10) 0.5925(3) 0.15366(15) 0.0314(19) Uani 1 1 d D . . . . C157 C 0.7020(13) 0.5202(5) 0.1430(3) 0.048(3) Uani 1 1 d D . . . . H15V H 0.689728 0.528604 0.127756 0.057 Uiso 1 1 calc R U . . . H15W H 0.787662 0.504628 0.144231 0.057 Uiso 1 1 calc R U . . . C158 C 0.7068(11) 0.5633(4) 0.1559(3) 0.043(3) Uani 1 1 d D . . . . H15X H 0.717365 0.555135 0.171188 0.051 Uiso 1 1 calc R U . . . H15Y H 0.784887 0.581168 0.151549 0.051 Uiso 1 1 calc R U . . . C159 C 0.5749(18) 0.4569(7) 0.1311(3) 0.071(5) Uani 1 1 d D . . . . H15Z H 0.658117 0.445280 0.125460 0.107 Uiso 1 1 calc R U . . . H16D H 0.528679 0.473606 0.119728 0.107 Uiso 1 1 calc R U . . . H16E H 0.521117 0.431063 0.135919 0.107 Uiso 1 1 calc R U . . . C160 C 0.6410(17) 0.4606(7) 0.1676(2) 0.065(5) Uani 1 1 d D . . . . H16F H 0.727582 0.447369 0.164879 0.097 Uiso 1 1 calc R U . . . H16G H 0.577960 0.435826 0.170094 0.097 Uiso 1 1 calc R U . . . H16H H 0.645048 0.480450 0.180256 0.097 Uiso 1 1 calc R U . . . C161 C 0.5996(17) 0.6181(6) 0.13349(17) 0.047(3) Uani 1 1 d D . . . . H16I H 0.671130 0.640379 0.134317 0.070 Uiso 1 1 calc R U . . . H16J H 0.516980 0.634231 0.130998 0.070 Uiso 1 1 calc R U . . . H16K H 0.615994 0.596664 0.121667 0.070 Uiso 1 1 calc R U . . . C162 C 0.5942(19) 0.6254(5) 0.17133(19) 0.052(4) Uani 1 1 d D . . . . H16L H 0.679302 0.640831 0.171674 0.078 Uiso 1 1 calc R U . . . H16M H 0.580101 0.609149 0.184895 0.078 Uiso 1 1 calc R U . . . H16N H 0.524952 0.648202 0.169275 0.078 Uiso 1 1 calc R U . . . Na7 Na 0.1472(5) 0.5191(3) 0.08613(8) 0.0437(15) Uani 1 1 d . . . . . C163 C 0.2339(10) 0.5210(2) 0.12677(18) 0.0236(16) Uani 1 1 d D . . . . H163 H 0.314(4) 0.5193(6) 0.1177(6) 0.028 Uiso 1 1 d D U . . . C164 C 0.1767(8) 0.4743(2) 0.13202(14) 0.0241(19) Uani 1 1 d DG . . . . C165 C 0.0728(8) 0.4678(2) 0.14605(13) 0.023(2) Uani 1 1 d G . . . . H16O H 0.035842 0.493360 0.153359 0.028 Uiso 1 1 calc R U . . . C166 C 0.0229(8) 0.4240(3) 0.14938(13) 0.027(3) Uani 1 1 d G . . . . H16P H -0.048174 0.419580 0.158966 0.033 Uiso 1 1 calc R U . . . C167 C 0.0769(9) 0.3867(2) 0.13868(15) 0.035(3) Uani 1 1 d G . . . . C168 C 0.1808(9) 0.3932(2) 0.12466(14) 0.035(3) Uani 1 1 d G . . . . H16Q H 0.217749 0.367679 0.117346 0.042 Uiso 1 1 calc R U . . . C169 C 0.2307(8) 0.4370(3) 0.12133(14) 0.033(3) Uani 1 1 d G . . . . H16R H 0.301766 0.441459 0.111739 0.040 Uiso 1 1 calc R U . . . C170 C 0.1946(8) 0.5692(2) 0.13277(14) 0.0251(17) Uani 1 1 d DG . . . . C171 C 0.2677(8) 0.6038(3) 0.12316(14) 0.035(3) Uani 1 1 d G . . . . H17D H 0.338506 0.596114 0.113976 0.042 Uiso 1 1 calc R U . . . C172 C 0.2373(9) 0.6496(2) 0.12700(16) 0.044(4) Uani 1 1 d G . . . . H17E H 0.287220 0.673203 0.120437 0.052 Uiso 1 1 calc R U . . . C173 C 0.1337(9) 0.66078(19) 0.14044(16) 0.033(3) Uani 1 1 d G . . . . C174 C 0.0606(7) 0.6262(2) 0.15004(13) 0.023(2) Uani 1 1 d G . . . . H17F H -0.010190 0.633853 0.159230 0.027 Uiso 1 1 calc R U . . . C175 C 0.0911(8) 0.5804(2) 0.14621(13) 0.027(2) Uani 1 1 d G . . . . H17G H 0.041094 0.556763 0.152770 0.032 Uiso 1 1 calc R U . . . C176 C 0.0183(12) 0.3369(4) 0.1419(2) 0.050(3) Uani 1 1 d D . . . . C177 C -0.039(2) 0.3221(7) 0.1203(2) 0.089(6) Uani 1 1 d D . . . . H17H H -0.090379 0.293968 0.122156 0.133 Uiso 1 1 calc R U . . . H17I H 0.032257 0.316294 0.110110 0.133 Uiso 1 1 calc R U . . . H17J H -0.095416 0.346516 0.114680 0.133 Uiso 1 1 calc R U . . . C178 C 0.1245(14) 0.3021(5) 0.1475(3) 0.063(4) Uani 1 1 d D . . . . H17K H 0.088811 0.270918 0.146361 0.094 Uiso 1 1 calc R U . . . H17L H 0.154965 0.307452 0.162158 0.094 Uiso 1 1 calc R U . . . H17M H 0.197892 0.305459 0.137513 0.094 Uiso 1 1 calc R U . . . C179 C -0.0904(17) 0.3340(6) 0.1586(3) 0.089(6) Uani 1 1 d D U . . . H17N H -0.133567 0.304013 0.157546 0.133 Uiso 1 1 calc R U . . . H17O H -0.154453 0.358380 0.155960 0.133 Uiso 1 1 calc R U . . . H17P H -0.053021 0.337679 0.172931 0.133 Uiso 1 1 calc R U . . . C180 C 0.0962(10) 0.7128(4) 0.14413(16) 0.035(2) Uani 1 1 d D . . . . C181 C 0.0720(14) 0.7356(5) 0.12250(16) 0.043(3) Uani 1 1 d D . . . . H18A H 0.050797 0.768067 0.124686 0.065 Uiso 1 1 calc R U . . . H18B H -0.001025 0.720300 0.115262 0.065 Uiso 1 1 calc R U . . . H18C H 0.150836 0.733057 0.113642 0.065 Uiso 1 1 calc R U . . . C182 C -0.0262(11) 0.7178(5) 0.1579(2) 0.038(3) Uani 1 1 d D . . . . H18D H -0.056045 0.749736 0.157568 0.057 Uiso 1 1 calc R U . . . H18E H -0.005850 0.709072 0.172735 0.057 Uiso 1 1 calc R U . . . H18F H -0.095187 0.697703 0.152359 0.057 Uiso 1 1 calc R U . . . C183 C 0.2090(12) 0.7372(5) 0.1554(2) 0.047(3) Uani 1 1 d D . . . . H18G H 0.192281 0.770351 0.155589 0.071 Uiso 1 1 calc R U . . . H18H H 0.290611 0.731132 0.147648 0.071 Uiso 1 1 calc R U . . . H18I H 0.216579 0.725851 0.170107 0.071 Uiso 1 1 calc R U . . . N13 N -0.0635(12) 0.4786(4) 0.07871(16) 0.053(2) Uani 1 1 d D . . . . N14 N -0.0207(11) 0.5824(4) 0.07862(17) 0.052(3) Uani 1 1 d D U . . . C184 C -0.1630(14) 0.5145(5) 0.0806(3) 0.060(3) Uani 1 1 d D . . . . H18J H -0.175633 0.521913 0.095941 0.072 Uiso 1 1 calc R U . . . H18K H -0.246989 0.502519 0.075010 0.072 Uiso 1 1 calc R U . . . C185 C -0.1289(14) 0.5575(6) 0.0688(3) 0.063(3) Uani 1 1 d D . . . . H18L H -0.105210 0.549553 0.053861 0.076 Uiso 1 1 calc R U . . . H18M H -0.206618 0.577704 0.068299 0.076 Uiso 1 1 calc R U . . . C186 C -0.0641(18) 0.4564(7) 0.05771(18) 0.066(5) Uani 1 1 d D . . . . H18N H -0.153260 0.456179 0.051978 0.099 Uiso 1 1 calc R U . . . H18O H -0.032652 0.424720 0.059149 0.099 Uiso 1 1 calc R U . . . H18P H -0.006650 0.473294 0.047929 0.099 Uiso 1 1 calc R U . . . C187 C -0.0857(18) 0.4432(6) 0.0950(2) 0.066(4) Uani 1 1 d D . . . . H18Q H -0.167987 0.427246 0.091929 0.100 Uiso 1 1 calc R U . . . H18R H -0.090397 0.457520 0.109147 0.100 Uiso 1 1 calc R U . . . H18S H -0.013416 0.421093 0.094669 0.100 Uiso 1 1 calc R U . . . C188 C 0.0294(17) 0.6193(6) 0.0650(3) 0.068(4) Uani 1 1 d D . . . . H18T H -0.041601 0.640756 0.061622 0.102 Uiso 1 1 calc R U . . . H18U H 0.064124 0.606261 0.051706 0.102 Uiso 1 1 calc R U . . . H18V H 0.099150 0.635746 0.072575 0.102 Uiso 1 1 calc R U . . . C189 C -0.0605(19) 0.6027(7) 0.0992(2) 0.072(5) Uani 1 1 d D . . . . H18W H -0.139824 0.621086 0.097071 0.108 Uiso 1 1 calc R U . . . H18X H 0.009748 0.622474 0.104566 0.108 Uiso 1 1 calc R U . . . H18Y H -0.077993 0.578222 0.109521 0.108 Uiso 1 1 calc R U . . . 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 Na1 0.023(2) 0.039(3) 0.025(2) 0.005(2) -0.0007(18) -0.0026(19) C1 0.025(5) 0.033(3) 0.024(4) 0.002(3) -0.005(3) -0.006(3) C2 0.014(5) 0.030(3) 0.022(4) 0.005(3) -0.009(4) 0.000(3) C3 0.023(6) 0.033(4) 0.032(6) 0.002(4) 0.002(5) -0.001(4) C4 0.045(7) 0.035(4) 0.027(6) -0.002(4) 0.008(5) -0.008(5) C5 0.032(6) 0.031(4) 0.022(5) 0.001(3) -0.001(4) -0.005(4) C6 0.034(7) 0.031(4) 0.024(5) 0.002(4) 0.003(5) -0.005(4) C7 0.026(6) 0.031(4) 0.025(5) 0.002(4) -0.002(4) -0.002(4) C8 0.028(4) 0.032(3) 0.027(4) 0.002(4) -0.005(3) -0.006(3) C9 0.026(5) 0.032(4) 0.024(5) 0.003(4) -0.008(4) -0.006(4) C10 0.024(5) 0.032(4) 0.026(6) 0.005(4) -0.004(4) -0.005(3) C11 0.035(5) 0.034(4) 0.037(7) -0.008(4) 0.008(5) -0.012(3) C12 0.032(5) 0.031(4) 0.023(6) 0.006(4) 0.002(4) -0.007(4) C13 0.032(5) 0.033(4) 0.036(6) 0.001(4) 0.003(4) -0.008(4) C14 0.031(5) 0.030(4) 0.032(5) 0.001(4) -0.005(4) -0.004(3) C15 0.038(7) 0.034(8) 0.049(6) 0.012(6) 0.005(6) -0.003(5) C16 0.061(9) 0.048(9) 0.043(6) -0.003(6) -0.018(6) -0.018(8) C17 0.038(6) 0.035(6) 0.050(9) 0.011(7) 0.004(5) 0.002(5) C18 0.056(7) 0.039(5) 0.053(7) -0.014(5) 0.004(5) 0.002(4) C19 0.134(12) 0.070(12) 0.104(11) -0.030(9) 0.068(10) -0.001(9) C20 0.093(10) 0.037(9) 0.115(16) -0.025(9) -0.023(10) -0.007(7) C21 0.134(15) 0.084(12) 0.065(9) -0.026(8) -0.023(9) 0.056(11) N1 0.024(4) 0.034(4) 0.010(4) 0.000(3) 0.005(3) -0.003(3) N2 0.027(4) 0.034(4) 0.031(5) 0.006(3) -0.004(3) -0.002(3) C22 0.022(4) 0.038(4) 0.029(6) 0.009(4) -0.001(4) -0.007(3) C23 0.025(3) 0.036(4) 0.039(7) 0.009(4) -0.001(4) 0.000(3) C24 0.054(8) 0.042(6) 0.018(5) -0.008(5) 0.012(6) -0.007(5) C25 0.023(6) 0.037(7) 0.011(4) 0.001(4) 0.004(4) -0.005(4) C26 0.037(8) 0.049(8) 0.034(5) 0.014(5) -0.003(5) -0.002(6) C27 0.055(9) 0.035(6) 0.040(6) 0.000(5) -0.016(6) 0.006(5) Na2 0.019(2) 0.048(3) 0.027(2) -0.002(2) 0.0000(18) -0.008(2) C28 0.024(4) 0.029(3) 0.026(3) 0.001(3) 0.000(3) -0.005(3) C29 0.018(4) 0.026(3) 0.025(4) 0.002(3) 0.003(3) -0.009(3) C30 0.032(6) 0.028(3) 0.034(7) 0.000(4) -0.007(5) -0.010(3) C31 0.036(5) 0.026(4) 0.037(7) 0.000(4) -0.004(5) -0.010(4) C32 0.034(5) 0.024(3) 0.036(6) 0.002(3) -0.001(4) -0.009(3) C33 0.025(5) 0.024(4) 0.036(7) 0.001(4) -0.001(5) -0.006(3) C34 0.016(4) 0.023(4) 0.021(5) 0.001(4) 0.006(4) -0.009(3) C35 0.028(4) 0.027(3) 0.029(4) 0.002(3) 0.006(3) -0.005(3) C36 0.030(4) 0.024(3) 0.025(5) -0.001(4) 0.006(4) -0.003(3) C37 0.028(6) 0.023(3) 0.026(6) 0.000(3) 0.004(4) -0.002(3) C38 0.024(5) 0.023(3) 0.031(6) 0.002(3) 0.003(4) -0.004(3) C39 0.032(6) 0.027(3) 0.044(7) 0.001(4) -0.007(5) -0.004(4) C40 0.032(6) 0.027(3) 0.040(6) 0.002(3) -0.004(4) -0.007(3) C41 0.045(5) 0.025(4) 0.031(5) 0.001(4) -0.004(4) -0.006(4) C42 0.042(6) 0.029(6) 0.054(9) 0.020(7) 0.000(6) 0.004(5) C43 0.046(6) 0.033(8) 0.037(7) 0.003(6) -0.005(5) 0.000(5) C44 0.061(9) 0.036(7) 0.033(5) 0.000(5) -0.002(5) 0.006(7) C45 0.027(5) 0.022(3) 0.017(4) 0.004(3) 0.002(3) -0.003(3) C46 0.039(7) 0.038(6) 0.025(5) 0.015(5) 0.000(4) -0.010(6) C47 0.039(5) 0.036(7) 0.024(6) -0.002(5) -0.008(5) -0.007(5) C48 0.044(6) 0.033(7) 0.046(8) 0.003(6) 0.019(6) 0.007(6) N3 0.022(3) 0.052(4) 0.028(4) 0.012(4) 0.001(3) -0.001(3) N4 0.020(4) 0.048(4) 0.035(5) -0.006(4) 0.005(3) -0.011(3) C49 0.019(4) 0.060(5) 0.048(8) 0.004(5) 0.004(5) -0.003(3) C50 0.028(5) 0.053(5) 0.044(7) 0.001(5) 0.015(5) -0.008(4) C51 0.030(7) 0.062(9) 0.032(5) 0.004(5) 0.001(5) 0.004(6) C52 0.050(9) 0.068(7) 0.044(7) 0.028(7) 0.012(7) 0.014(6) C53 0.045(8) 0.045(6) 0.050(7) -0.002(6) 0.001(6) -0.008(5) C54 0.032(8) 0.058(9) 0.045(6) -0.014(6) 0.002(5) -0.018(6) Na3 0.015(2) 0.036(3) 0.019(2) -0.0004(18) 0.0008(16) -0.0032(17) C55 0.014(4) 0.030(3) 0.023(3) -0.003(3) 0.003(3) -0.004(3) C56 0.016(4) 0.031(3) 0.018(3) -0.001(3) 0.000(3) -0.003(3) C57 0.025(5) 0.031(4) 0.013(5) -0.001(4) 0.007(4) -0.001(3) C58 0.029(5) 0.031(4) 0.029(7) -0.001(4) 0.011(5) -0.003(3) C59 0.023(4) 0.033(4) 0.010(5) 0.000(4) 0.001(4) -0.006(3) C60 0.025(5) 0.032(4) 0.023(6) -0.002(4) 0.006(4) -0.006(3) C61 0.014(4) 0.030(4) 0.013(4) -0.004(4) -0.003(3) -0.005(3) C62 0.012(4) 0.030(3) 0.023(4) -0.001(3) 0.007(3) -0.007(3) C63 0.021(4) 0.028(4) 0.023(5) 0.003(4) 0.012(4) -0.004(4) C64 0.019(6) 0.029(4) 0.016(5) -0.001(3) 0.001(4) -0.002(3) C65 0.021(5) 0.030(4) 0.023(5) 0.002(3) 0.005(4) -0.001(3) C66 0.020(6) 0.029(4) 0.032(6) 0.000(4) 0.011(4) -0.007(4) C67 0.016(5) 0.030(4) 0.027(5) 0.000(4) 0.012(4) -0.006(4) C68 0.040(5) 0.032(4) 0.018(5) -0.003(4) 0.011(4) -0.012(3) C69 0.044(6) 0.053(9) 0.030(6) -0.001(6) 0.008(5) -0.025(5) C70 0.049(7) 0.030(5) 0.040(8) 0.000(5) 0.020(6) -0.009(5) C71 0.056(9) 0.035(7) 0.019(4) 0.001(4) 0.016(4) -0.011(6) C72 0.035(6) 0.028(4) 0.036(5) 0.002(4) 0.008(4) 0.003(3) C73 0.064(9) 0.034(8) 0.049(6) 0.009(6) -0.007(6) 0.009(7) C74 0.048(7) 0.032(6) 0.078(11) 0.003(8) 0.002(7) -0.006(6) C75 0.067(9) 0.036(8) 0.059(7) 0.004(7) 0.034(7) 0.012(7) N5 0.020(3) 0.029(4) 0.028(4) -0.004(3) -0.004(3) -0.005(3) N6 0.013(3) 0.030(3) 0.027(4) 0.006(3) 0.004(3) -0.004(3) C76 0.018(4) 0.029(4) 0.026(6) -0.002(4) 0.002(4) -0.009(3) C77 0.012(4) 0.034(4) 0.028(6) 0.003(4) 0.004(4) -0.004(3) C78 0.048(8) 0.033(6) 0.044(6) 0.006(5) -0.010(6) -0.008(4) C79 0.024(7) 0.046(7) 0.036(5) -0.015(5) -0.008(5) 0.000(5) C80 0.029(7) 0.037(7) 0.034(5) -0.001(5) 0.005(5) 0.002(5) C81 0.033(7) 0.041(6) 0.045(6) 0.021(5) 0.012(6) -0.002(5) Na4 0.013(2) 0.056(3) 0.020(2) -0.002(2) 0.0014(17) 0.002(2) C82 0.012(4) 0.025(3) 0.019(3) -0.003(3) -0.001(3) -0.005(3) C83 0.017(3) 0.025(3) 0.021(3) -0.004(3) 0.004(3) -0.003(3) C84 0.026(4) 0.027(3) 0.023(5) -0.001(3) 0.002(3) -0.009(3) C85 0.036(6) 0.027(3) 0.034(6) -0.001(4) -0.002(5) -0.006(3) C86 0.028(5) 0.026(3) 0.022(5) -0.003(3) 0.008(4) -0.004(3) C87 0.028(6) 0.024(4) 0.029(6) -0.006(3) 0.001(4) 0.002(3) C88 0.025(4) 0.024(4) 0.026(5) -0.006(4) -0.002(4) 0.001(3) C89 0.011(4) 0.025(3) 0.021(4) -0.003(3) 0.004(3) -0.005(3) C90 0.015(4) 0.022(4) 0.023(5) -0.004(4) 0.002(4) -0.007(3) C91 0.020(5) 0.023(4) 0.016(5) -0.003(3) 0.003(4) -0.009(3) C92 0.022(5) 0.025(3) 0.017(5) -0.002(3) 0.003(4) -0.009(3) C93 0.032(5) 0.025(4) 0.029(6) 0.000(4) -0.009(5) -0.007(4) C94 0.019(5) 0.024(3) 0.016(5) -0.005(3) 0.004(4) -0.003(3) C95 0.039(5) 0.025(4) 0.035(5) -0.001(3) 0.000(4) -0.002(4) C96 0.063(9) 0.031(6) 0.037(6) -0.004(5) -0.004(5) 0.010(7) C97 0.041(6) 0.037(7) 0.043(8) 0.015(6) -0.001(5) -0.003(5) C98 0.041(6) 0.038(8) 0.037(6) 0.002(5) -0.002(5) 0.000(5) C99 0.038(5) 0.026(4) 0.015(5) 0.000(4) 0.002(4) -0.015(3) C100 0.053(8) 0.035(7) 0.021(5) 0.008(5) 0.008(4) -0.013(6) C101 0.061(7) 0.027(5) 0.034(7) -0.002(6) 0.014(6) -0.008(5) C102 0.051(6) 0.046(8) 0.027(6) 0.002(6) -0.010(5) -0.029(5) N7 0.027(4) 0.055(5) 0.028(5) -0.001(4) 0.004(4) 0.012(3) N8 0.018(4) 0.060(5) 0.026(5) -0.003(4) 0.009(3) -0.007(3) C103 0.025(5) 0.067(6) 0.070(10) 0.017(6) 0.012(6) 0.018(4) C104 0.021(4) 0.077(6) 0.065(10) 0.013(6) 0.021(6) 0.002(4) C105 0.068(11) 0.123(15) 0.044(6) 0.032(7) 0.024(6) 0.058(10) C106 0.062(10) 0.094(9) 0.089(10) -0.051(9) 0.000(9) 0.008(7) C107 0.050(9) 0.114(14) 0.050(6) 0.033(7) 0.021(7) 0.002(8) C108 0.045(9) 0.102(9) 0.069(8) -0.042(8) 0.015(8) -0.028(7) Na5 0.016(2) 0.071(4) 0.016(2) 0.000(2) 0.0017(17) 0.003(2) C109 0.016(4) 0.039(3) 0.022(3) -0.001(3) -0.001(3) 0.000(3) C110 0.018(4) 0.040(3) 0.017(3) -0.005(3) 0.000(3) -0.002(3) C111 0.022(6) 0.042(4) 0.021(5) -0.006(4) 0.003(4) 0.001(4) C112 0.033(7) 0.042(4) 0.044(6) -0.013(4) 0.013(5) -0.002(4) C113 0.018(5) 0.037(4) 0.037(5) -0.009(4) 0.001(4) 0.001(4) C114 0.011(5) 0.033(4) 0.028(5) -0.001(4) -0.001(4) 0.005(3) C115 0.015(4) 0.033(4) 0.017(4) -0.001(3) -0.001(3) 0.005(3) C116 0.016(4) 0.037(3) 0.016(3) 0.002(3) 0.002(3) -0.003(3) C117 0.014(4) 0.035(4) 0.014(4) 0.007(4) -0.001(3) 0.000(3) C118 0.018(5) 0.036(4) 0.027(6) 0.007(4) 0.007(4) 0.001(3) C119 0.020(4) 0.034(4) 0.025(5) 0.008(4) 0.001(4) 0.000(3) C120 0.018(4) 0.037(4) 0.023(6) 0.008(4) 0.000(4) -0.003(3) C121 0.019(5) 0.037(3) 0.021(5) 0.006(4) 0.002(4) -0.005(3) C122 0.033(6) 0.037(4) 0.049(6) -0.014(4) 0.011(4) -0.002(4) C123 0.083(10) 0.082(12) 0.055(6) -0.017(8) 0.002(7) -0.052(10) C124 0.054(8) 0.046(7) 0.138(16) 0.021(10) 0.042(8) 0.016(7) C125 0.037(7) 0.045(8) 0.056(7) -0.002(6) 0.012(6) -0.001(6) C126 0.043(5) 0.034(4) 0.035(5) 0.010(4) 0.011(4) 0.007(4) C127 0.046(6) 0.045(8) 0.050(7) 0.013(7) 0.011(6) 0.017(5) C128 0.053(7) 0.031(5) 0.055(10) 0.002(6) 0.018(6) 0.004(5) C129 0.060(9) 0.048(9) 0.034(5) -0.001(5) 0.013(5) -0.003(7) N9 0.018(4) 0.082(5) 0.022(4) -0.004(4) -0.001(3) -0.004(3) N10 0.020(4) 0.081(5) 0.021(4) 0.005(4) 0.002(3) 0.012(3) C130 0.017(5) 0.097(6) 0.036(7) 0.008(5) -0.002(5) -0.003(4) C131 0.019(3) 0.090(6) 0.040(7) 0.013(5) 0.000(4) 0.011(4) C132 0.037(8) 0.086(7) 0.032(6) -0.012(6) 0.011(6) -0.016(5) C133 0.029(7) 0.082(9) 0.023(5) -0.005(5) -0.002(5) -0.013(6) C134 0.033(8) 0.084(10) 0.021(4) 0.005(5) 0.002(5) 0.014(6) C135 0.056(9) 0.082(7) 0.025(5) 0.001(6) -0.001(6) 0.019(5) Na6 0.018(2) 0.054(3) 0.015(2) 0.001(2) -0.0001(17) -0.001(2) C136 0.022(4) 0.033(3) 0.018(3) 0.002(3) 0.004(3) -0.001(3) C137 0.018(4) 0.031(3) 0.023(5) 0.002(3) 0.011(3) -0.004(3) C138 0.023(5) 0.026(4) 0.020(5) -0.005(4) 0.009(4) 0.003(4) C139 0.034(6) 0.027(4) 0.032(6) -0.006(4) 0.008(5) 0.006(4) C140 0.035(5) 0.025(4) 0.031(6) -0.004(3) 0.009(4) 0.004(3) C141 0.032(5) 0.029(4) 0.037(6) 0.004(4) 0.007(5) -0.003(4) C142 0.031(6) 0.030(4) 0.031(6) 0.001(4) 0.000(5) -0.003(3) C143 0.014(3) 0.031(3) 0.019(3) 0.003(3) -0.001(2) 0.005(3) C144 0.021(5) 0.032(3) 0.030(5) 0.001(3) -0.011(3) 0.005(3) C145 0.024(5) 0.031(4) 0.022(5) 0.003(4) -0.002(4) 0.003(3) C146 0.023(5) 0.028(3) 0.020(5) 0.002(3) -0.001(4) 0.002(3) C147 0.022(5) 0.030(4) 0.018(5) 0.005(3) 0.000(4) 0.002(3) C148 0.017(4) 0.029(4) 0.023(4) 0.004(4) -0.004(4) 0.006(3) C149 0.052(6) 0.025(4) 0.027(5) -0.003(4) 0.012(4) 0.008(4) C150 0.063(10) 0.035(7) 0.032(5) -0.006(5) 0.020(5) 0.006(7) C151 0.066(7) 0.035(8) 0.049(7) -0.007(7) -0.004(6) 0.019(6) C152 0.065(7) 0.031(6) 0.041(8) 0.003(6) 0.019(6) 0.002(6) C153 0.049(6) 0.030(4) 0.019(5) -0.001(4) -0.007(4) -0.002(4) C154 0.066(9) 0.037(7) 0.036(6) 0.007(6) -0.002(6) -0.014(6) C155 0.065(7) 0.029(6) 0.044(9) -0.004(6) 0.004(6) 0.007(6) C156 0.078(8) 0.049(9) 0.040(6) -0.006(6) -0.031(7) -0.004(7) N11 0.018(4) 0.046(4) 0.037(5) -0.006(4) 0.003(3) 0.000(3) N12 0.024(4) 0.048(4) 0.022(4) -0.004(3) 0.006(3) -0.007(3) C157 0.025(5) 0.054(5) 0.065(9) -0.005(5) 0.017(6) -0.002(4) C158 0.023(4) 0.051(5) 0.053(8) 0.002(5) 0.004(5) -0.008(3) C159 0.032(8) 0.096(10) 0.085(9) -0.054(9) -0.010(8) 0.007(7) C160 0.031(8) 0.099(12) 0.065(7) 0.032(8) 0.012(6) 0.020(7) C161 0.043(8) 0.070(9) 0.028(5) 0.008(5) 0.011(5) -0.001(6) C162 0.065(10) 0.057(7) 0.033(5) -0.014(6) 0.011(7) -0.015(6) Na7 0.027(3) 0.094(4) 0.011(2) -0.004(3) 0.000(2) -0.002(3) C163 0.024(4) 0.033(3) 0.014(3) 0.003(3) 0.002(3) -0.006(3) C164 0.022(5) 0.032(3) 0.018(4) 0.001(3) 0.001(3) -0.006(3) C165 0.023(5) 0.028(4) 0.020(5) 0.006(4) 0.002(4) -0.002(4) C166 0.033(6) 0.029(4) 0.021(6) 0.005(4) 0.006(5) -0.006(4) C167 0.046(6) 0.031(4) 0.027(6) 0.000(4) 0.009(5) -0.006(4) C168 0.048(7) 0.036(4) 0.021(6) -0.008(5) 0.009(5) -0.010(4) C169 0.029(6) 0.036(3) 0.035(7) -0.005(4) 0.007(5) -0.006(4) C170 0.025(4) 0.033(3) 0.018(4) 0.001(3) -0.007(3) -0.002(3) C171 0.027(6) 0.035(3) 0.043(7) 0.009(4) 0.004(4) 0.002(3) C172 0.038(7) 0.035(4) 0.058(8) 0.013(5) 0.018(6) 0.004(4) C173 0.028(5) 0.031(4) 0.039(7) 0.015(4) 0.005(5) 0.005(3) C174 0.027(5) 0.029(4) 0.012(5) 0.004(3) -0.006(4) -0.002(3) C175 0.028(4) 0.030(4) 0.022(5) 0.002(4) -0.003(4) -0.002(4) C176 0.056(7) 0.032(4) 0.063(8) -0.001(5) 0.011(5) -0.014(4) C177 0.125(15) 0.048(10) 0.093(9) -0.015(8) -0.027(9) -0.022(10) C178 0.069(9) 0.032(6) 0.086(12) 0.014(8) 0.017(8) -0.009(6) C179 0.092(11) 0.052(10) 0.123(11) 0.021(9) 0.058(10) -0.006(8) C180 0.042(6) 0.030(4) 0.032(5) 0.013(4) 0.006(4) 0.005(3) C181 0.051(8) 0.045(8) 0.034(6) 0.017(6) 0.011(5) 0.023(7) C182 0.047(6) 0.029(7) 0.039(7) 0.010(6) 0.011(5) 0.008(5) C183 0.050(6) 0.040(7) 0.052(8) 0.009(6) -0.002(6) 0.000(6) N13 0.032(5) 0.109(6) 0.017(5) -0.018(4) 0.005(4) -0.011(4) N14 0.037(5) 0.099(5) 0.021(5) -0.012(4) -0.012(4) 0.008(4) C184 0.031(5) 0.122(7) 0.028(7) -0.020(6) -0.001(5) -0.005(4) C185 0.035(6) 0.121(7) 0.033(7) -0.014(5) -0.010(5) 0.000(5) C186 0.051(10) 0.123(12) 0.024(5) -0.028(7) 0.002(6) -0.016(8) C187 0.038(9) 0.127(10) 0.033(6) -0.001(7) 0.001(6) -0.020(6) C188 0.036(8) 0.110(9) 0.057(9) 0.007(8) -0.005(7) 0.011(6) C189 0.065(11) 0.123(13) 0.028(6) -0.023(6) -0.011(6) 0.024(9) 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' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N1 Na1 N2 75.8(3) . . ? N1 Na1 C1 108.9(3) . . ? N2 Na1 C1 126.0(4) . . ? N1 Na1 C28 104.8(3) . . ? N2 Na1 C28 118.1(3) . . ? C1 Na1 C28 112.4(3) . . ? N1 Na1 C35 132.6(3) . . ? N2 Na1 C35 105.2(3) . . ? C1 Na1 C35 107.6(3) . . ? C28 Na1 C35 31.85(17) . . ? N1 Na1 C8 115.1(3) . . ? N2 Na1 C8 97.9(3) . . ? C1 Na1 C8 29.81(17) . . ? C28 Na1 C8 131.7(3) . . ? C35 Na1 C8 111.7(3) . . ? N1 Na1 C23 50.7(3) . . ? N2 Na1 C23 27.5(2) . . ? C1 Na1 C23 117.9(4) . . ? C28 Na1 C23 128.9(4) . . ? C35 Na1 C23 128.9(4) . . ? C8 Na1 C23 98.0(3) . . ? N1 Na1 H1 123.6(7) . . ? N2 Na1 H1 140.0(7) . . ? C1 Na1 H1 21.5(8) . . ? C28 Na1 H1 92.1(8) . . ? C35 Na1 H1 86.6(9) . . ? C8 Na1 H1 43.3(7) . . ? C23 Na1 H1 138.8(9) . . ? C2 C1 C8 130.7(8) . . ? C2 C1 Na1 102.0(7) . . ? C8 C1 Na1 88.7(6) . . ? C2 C1 Na7 78.0(6) . 2_565 ? C8 C1 Na7 104.9(7) . 2_565 ? Na1 C1 Na7 162.3(4) . 2_565 ? C2 C1 H1 114.6(11) . . ? C8 C1 H1 114.7(11) . . ? Na1 C1 H1 77.3(19) . . ? Na7 C1 H1 86.6(19) 2_565 . ? C3 C2 C7 120.0 . . ? C3 C2 C1 116.3(6) . . ? C7 C2 C1 123.7(6) . . ? C3 C2 Na7 108.0(4) . 2_565 ? C7 C2 Na7 92.6(4) . 2_565 ? C1 C2 Na7 70.6(6) . 2_565 ? C2 C3 C4 120.0 . . ? C2 C3 H3A 120.0 . . ? C4 C3 H3A 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 C14 119.6(6) . . ? C6 C5 C14 120.4(6) . . ? C7 C6 C5 120.0 . . ? C7 C6 H6A 120.0 . . ? C5 C6 H6A 120.0 . . ? C6 C7 C2 120.0 . . ? C6 C7 H7A 120.0 . . ? C2 C7 H7A 120.0 . . ? C9 C8 C13 120.0 . . ? C9 C8 C1 123.2(6) . . ? C13 C8 C1 116.7(6) . . ? C9 C8 Na1 113.1(4) . . ? C13 C8 Na1 96.3(4) . . ? C1 C8 Na1 61.5(6) . . ? C10 C9 C8 120.0 . . ? C10 C9 H9A 120.0 . . ? C8 C9 H9A 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 H10A 120.0 . . ? C11 C10 H10A 120.0 . . ? C12 C11 C10 120.0 . . ? C12 C11 C18 120.5(7) . . ? C10 C11 C18 119.3(7) . . ? C11 C12 C13 120.0 . . ? C11 C12 H12A 120.0 . . ? C13 C12 H12A 120.0 . . ? C12 C13 C8 120.0 . . ? C12 C13 H13A 120.0 . . ? C8 C13 H13A 120.0 . . ? C16 C14 C17 109.1(8) . . ? C16 C14 C15 108.6(8) . . ? C17 C14 C15 108.4(8) . . ? C16 C14 C5 109.1(9) . . ? C17 C14 C5 108.8(9) . . ? C15 C14 C5 112.9(9) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C20 C18 C19 108.7(9) . . ? C20 C18 C21 107.7(9) . . ? C19 C18 C21 107.7(9) . . ? C20 C18 C11 109.6(11) . . ? C19 C18 C11 114.4(11) . . ? C21 C18 C11 108.5(11) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C22 N1 C24 111.5(10) . . ? C22 N1 C25 110.5(10) . . ? C24 N1 C25 108.3(8) . . ? C22 N1 Na1 103.8(7) . . ? C24 N1 Na1 114.1(8) . . ? C25 N1 Na1 108.6(7) . . ? C23 N2 C26 111.1(11) . . ? C23 N2 C27 111.6(11) . . ? C26 N2 C27 108.3(8) . . ? C23 N2 Na1 98.6(7) . . ? C26 N2 Na1 122.3(9) . . ? C27 N2 Na1 104.6(8) . . ? N1 C22 C23 113.9(10) . . ? N1 C22 H22A 108.8 . . ? C23 C22 H22A 108.8 . . ? N1 C22 H22B 108.8 . . ? C23 C22 H22B 108.8 . . ? H22A C22 H22B 107.7 . . ? N2 C23 C22 114.1(10) . . ? N2 C23 Na1 53.9(6) . . ? C22 C23 Na1 78.4(7) . . ? N2 C23 H23A 108.7 . . ? C22 C23 H23A 108.7 . . ? Na1 C23 H23A 162.0 . . ? N2 C23 H23B 108.7 . . ? C22 C23 H23B 108.7 . . ? Na1 C23 H23B 84.7 . . ? H23A C23 H23B 107.6 . . ? N1 C24 H24A 109.5 . . ? N1 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N1 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N1 C25 H25A 109.5 . . ? N1 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N1 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N2 C26 H26A 109.5 . . ? N2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N2 C27 H27A 109.5 . . ? N2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N3 Na2 N4 74.5(4) . . ? N3 Na2 C28 116.8(4) . . ? N4 Na2 C28 112.7(4) . . ? N3 Na2 C55 101.0(4) . . ? N4 Na2 C55 123.4(4) . . ? C28 Na2 C55 118.6(3) . . ? N3 Na2 C62 124.9(3) . . ? N4 Na2 C62 106.2(3) . . ? C28 Na2 C62 113.2(3) . . ? C55 Na2 C62 31.58(16) . . ? N3 Na2 H28 133.7(8) . . ? N4 Na2 H28 125.5(6) . . ? C28 Na2 H28 21.6(8) . . ? C55 Na2 H28 98.7(9) . . ? C62 Na2 H28 91.9(9) . . ? C29 C28 C35 131.4(8) . . ? C29 C28 Na2 94.2(6) . . ? C35 C28 Na2 99.8(7) . . ? C29 C28 Na1 107.8(7) . . ? C35 C28 Na1 76.1(6) . . ? Na2 C28 Na1 154.1(4) . . ? C29 C28 H28 114.3(11) . . ? C35 C28 H28 114.3(10) . . ? Na2 C28 H28 73(2) . . ? Na1 C28 H28 85.5(19) . . ? C30 C29 C34 120.0 . . ? C30 C29 C28 114.8(6) . . ? C34 C29 C28 125.1(6) . . ? C31 C30 C29 120.0 . . ? C31 C30 H30A 120.0 . . ? C29 C30 H30A 120.0 . . ? C30 C31 C32 120.0 . . ? C30 C31 H31A 120.0 . . ? C32 C31 H31A 120.0 . . ? C33 C32 C31 120.0 . . ? C33 C32 C41 119.3(6) . . ? C31 C32 C41 120.6(6) . . ? C34 C33 C32 120.0 . . ? C34 C33 H33A 120.0 . . ? C32 C33 H33A 120.0 . . ? C33 C34 C29 120.0 . . ? C33 C34 H34A 120.0 . . ? C29 C34 H34A 120.0 . . ? C36 C35 C40 120.0 . . ? C36 C35 C28 124.7(6) . . ? C40 C35 C28 115.3(6) . . ? C36 C35 Na1 105.0(4) . . ? C40 C35 Na1 93.7(4) . . ? C28 C35 Na1 72.1(6) . . ? C37 C36 C35 120.0 . . ? C37 C36 H36A 120.0 . . ? C35 C36 H36A 120.0 . . ? C36 C37 C38 120.0 . . ? C36 C37 H37A 120.0 . . ? C38 C37 H37A 120.0 . . ? C39 C38 C37 120.0 . . ? C39 C38 C45 119.9(6) . . ? C37 C38 C45 120.1(6) . . ? C38 C39 C40 120.0 . . ? C38 C39 H39A 120.0 . . ? C40 C39 H39A 120.0 . . ? C39 C40 C35 120.0 . . ? C39 C40 H40A 120.0 . . ? C35 C40 H40A 120.0 . . ? C43 C41 C42 108.8(8) . . ? C43 C41 C44 108.4(8) . . ? C42 C41 C44 108.2(8) . . ? C43 C41 C32 114.6(9) . . ? C42 C41 C32 109.6(9) . . ? C44 C41 C32 107.1(9) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C47 108.9(8) . . ? C46 C45 C48 109.1(8) . . ? C47 C45 C48 108.4(8) . . ? C46 C45 C38 107.8(9) . . ? C47 C45 C38 113.4(8) . . ? C48 C45 C38 109.2(9) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C49 N3 C52 109.3(12) . . ? C49 N3 C51 109.3(12) . . ? C52 N3 C51 108.6(9) . . ? C49 N3 Na2 106.3(8) . . ? C52 N3 Na2 113.3(9) . . ? C51 N3 Na2 110.0(8) . . ? C50 N4 C54 108.6(12) . . ? C50 N4 C53 108.0(11) . . ? C54 N4 C53 108.6(9) . . ? C50 N4 Na2 103.6(8) . . ? C54 N4 Na2 112.4(8) . . ? C53 N4 Na2 115.3(8) . . ? N3 C49 C50 113.2(11) . . ? N3 C49 H49A 108.9 . . ? C50 C49 H49A 108.9 . . ? N3 C49 H49B 108.9 . . ? C50 C49 H49B 108.9 . . ? H49A C49 H49B 107.8 . . ? N4 C50 C49 114.0(11) . . ? N4 C50 H50A 108.8 . . ? C49 C50 H50A 108.8 . . ? N4 C50 H50B 108.8 . . ? C49 C50 H50B 108.8 . . ? H50A C50 H50B 107.6 . . ? N3 C51 H51A 109.5 . . ? N3 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? N3 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? N3 C52 H52A 109.5 . . ? N3 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? N3 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N4 C53 H53A 109.5 . . ? N4 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? N4 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? N4 C54 H54A 109.5 . . ? N4 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? N4 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? N6 Na3 N5 75.9(3) . . ? N6 Na3 C55 107.4(3) . . ? N5 Na3 C55 126.0(3) . . ? N6 Na3 C82 105.6(3) . . ? N5 Na3 C82 118.6(3) . . ? C55 Na3 C82 112.3(3) . . ? N6 Na3 C83 133.5(3) . . ? N5 Na3 C83 105.3(3) . . ? C55 Na3 C83 108.1(3) . . ? C82 Na3 C83 32.03(16) . . ? N6 Na3 C56 113.4(3) . . ? N5 Na3 C56 97.7(3) . . ? C55 Na3 C56 30.02(16) . . ? C82 Na3 C56 132.0(3) . . ? C83 Na3 C56 112.4(3) . . ? N6 Na3 C84 124.7(3) . . ? N5 Na3 C84 78.8(3) . . ? C55 Na3 C84 127.2(3) . . ? C82 Na3 C84 49.3(2) . . ? C83 Na3 C84 26.58(10) . . ? C56 Na3 C84 118.1(3) . . ? N6 Na3 H55 122.5(7) . . ? N5 Na3 H55 140.2(7) . . ? C55 Na3 H55 21.8(8) . . ? C82 Na3 H55 91.8(9) . . ? C83 Na3 H55 86.8(9) . . ? C56 Na3 H55 43.8(7) . . ? C84 Na3 H55 108.3(8) . . ? C56 C55 C62 130.9(7) . . ? C56 C55 Na3 88.6(6) . . ? C62 C55 Na3 104.2(7) . . ? C56 C55 Na2 104.3(7) . . ? C62 C55 Na2 75.8(6) . . ? Na3 C55 Na2 163.2(4) . . ? C56 C55 H55 114.7(10) . . ? C62 C55 H55 114.4(10) . . ? Na3 C55 H55 74.7(19) . . ? Na2 C55 H55 89.9(18) . . ? C57 C56 C61 120.0 . . ? C57 C56 C55 118.5(6) . . ? C61 C56 C55 121.5(6) . . ? C57 C56 Na3 98.0(4) . . ? C61 C56 Na3 110.7(4) . . ? C55 C56 Na3 61.4(5) . . ? C58 C57 C56 120.0 . . ? C58 C57 H57A 120.0 . . ? C56 C57 H57A 120.0 . . ? C57 C58 C59 120.0 . . ? C57 C58 H58A 120.0 . . ? C59 C58 H58A 120.0 . . ? C60 C59 C58 120.0 . . ? C60 C59 C68 118.6(6) . . ? C58 C59 C68 121.4(6) . . ? C61 C60 C59 120.0 . . ? C61 C60 H60A 120.0 . . ? C59 C60 H60A 120.0 . . ? C60 C61 C56 120.0 . . ? C60 C61 H61A 120.0 . . ? C56 C61 H61A 120.0 . . ? C63 C62 C67 120.0 . . ? C63 C62 C55 123.1(6) . . ? C67 C62 C55 116.8(6) . . ? C63 C62 Na2 91.6(4) . . ? C67 C62 Na2 109.6(4) . . ? C55 C62 Na2 72.7(6) . . ? C62 C63 C64 120.0 . . ? C62 C63 H63A 120.0 . . ? C64 C63 H63A 120.0 . . ? C63 C64 C65 120.0 . . ? C63 C64 H64A 120.0 . . ? C65 C64 H64A 120.0 . . ? C66 C65 C64 120.0 . . ? C66 C65 C72 119.4(6) . . ? C64 C65 C72 120.5(6) . . ? C65 C66 C67 120.0 . . ? C65 C66 H66A 120.0 . . ? C67 C66 H66A 120.0 . . ? C66 C67 C62 120.0 . . ? C66 C67 H67A 120.0 . . ? C62 C67 H67A 120.0 . . ? C70 C68 C71 107.8(8) . . ? C70 C68 C69 107.9(8) . . ? C71 C68 C69 107.8(8) . . ? C70 C68 C59 112.2(8) . . ? C71 C68 C59 111.5(8) . . ? C69 C68 C59 109.5(9) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C68 C71 H71A 109.5 . . ? C68 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C68 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C74 C72 C73 108.5(8) . . ? C74 C72 C75 107.5(8) . . ? C73 C72 C75 107.6(8) . . ? C74 C72 C65 109.3(9) . . ? C73 C72 C65 109.6(9) . . ? C75 C72 C65 114.1(9) . . ? C72 C73 H73A 109.5 . . ? C72 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C72 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C72 C74 H74A 109.5 . . ? C72 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C72 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C72 C75 H75A 109.5 . . ? C72 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C72 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C76 N5 C79 108.6(10) . . ? C76 N5 C78 110.8(10) . . ? C79 N5 C78 108.9(8) . . ? C76 N5 Na3 99.7(7) . . ? C79 N5 Na3 122.7(8) . . ? C78 N5 Na3 105.7(8) . . ? C77 N6 C81 112.2(10) . . ? C77 N6 C80 110.2(10) . . ? C81 N6 C80 107.9(8) . . ? C77 N6 Na3 103.6(7) . . ? C81 N6 Na3 112.2(8) . . ? C80 N6 Na3 110.9(8) . . ? N5 C76 C77 113.8(10) . . ? N5 C76 H76A 108.8 . . ? C77 C76 H76A 108.8 . . ? N5 C76 H76B 108.8 . . ? C77 C76 H76B 108.8 . . ? H76A C76 H76B 107.7 . . ? N6 C77 C76 115.6(9) . . ? N6 C77 H77A 108.4 . . ? C76 C77 H77A 108.4 . . ? N6 C77 H77B 108.4 . . ? C76 C77 H77B 108.4 . . ? H77A C77 H77B 107.4 . . ? N5 C78 H78A 109.5 . . ? N5 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? N5 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? N5 C79 H79A 109.5 . . ? N5 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? N5 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? N6 C80 H80A 109.5 . . ? N6 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? N6 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? N6 C81 H81A 109.5 . . ? N6 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? N6 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? N8 Na4 N7 74.3(4) . . ? N8 Na4 C82 116.1(4) . . ? N7 Na4 C82 115.3(4) . . ? N8 Na4 C109 100.6(4) . . ? N7 Na4 C109 122.8(4) . . ? C82 Na4 C109 117.4(3) . . ? N8 Na4 C110 124.0(3) . . ? N7 Na4 C110 105.3(3) . . ? C82 Na4 C110 113.8(3) . . ? C109 Na4 C110 31.59(16) . . ? N8 Na4 H82 132.3(7) . . ? N7 Na4 H82 128.5(6) . . ? C82 Na4 H82 21.5(8) . . ? C109 Na4 H82 97.5(8) . . ? C110 Na4 H82 92.6(9) . . ? C89 C82 C83 132.1(7) . . ? C89 C82 Na4 96.4(6) . . ? C83 C82 Na4 97.3(6) . . ? C89 C82 Na3 107.9(6) . . ? C83 C82 Na3 75.7(5) . . ? Na4 C82 Na3 152.8(4) . . ? C89 C82 H82 114.1(10) . . ? C83 C82 H82 113.8(10) . . ? Na4 C82 H82 73.1(19) . . ? Na3 C82 H82 85.5(18) . . ? C84 C83 C88 120.0 . . ? C84 C83 C82 115.3(6) . . ? C88 C83 C82 124.7(6) . . ? C84 C83 Na3 90.5(4) . . ? C88 C83 Na3 105.7(4) . . ? C82 C83 Na3 72.3(5) . . ? C85 C84 C83 120.0 . . ? C85 C84 Na3 118.2(4) . . ? C83 C84 Na3 62.9(3) . . ? C85 C84 H84A 115.2 . . ? C83 C84 H84A 115.2 . . ? Na3 C84 H84A 115.2 . . ? C84 C85 C86 120.0 . . ? C84 C85 H85A 120.0 . . ? C86 C85 H85A 120.0 . . ? C87 C86 C85 120.0 . . ? C87 C86 C95 119.7(6) . . ? C85 C86 C95 120.3(6) . . ? C88 C87 C86 120.0 . . ? C88 C87 H87A 120.0 . . ? C86 C87 H87A 120.0 . . ? C87 C88 C83 120.0 . . ? C87 C88 H88A 120.0 . . ? C83 C88 H88A 120.0 . . ? C90 C89 C94 120.0 . . ? C90 C89 C82 124.3(6) . . ? C94 C89 C82 115.7(6) . . ? C91 C90 C89 120.0 . . ? C91 C90 H90A 120.0 . . ? C89 C90 H90A 120.0 . . ? C90 C91 C92 120.0 . . ? C90 C91 H91A 120.0 . . ? C92 C91 H91A 120.0 . . ? C93 C92 C91 120.0 . . ? C93 C92 C99 118.5(6) . . ? C91 C92 C99 121.5(6) . . ? C94 C93 C92 120.0 . . ? C94 C93 H93A 120.0 . . ? C92 C93 H93A 120.0 . . ? C93 C94 C89 120.0 . . ? C93 C94 H94A 120.0 . . ? C89 C94 H94A 120.0 . . ? C98 C95 C96 108.7(8) . . ? C98 C95 C97 108.5(8) . . ? C96 C95 C97 107.7(8) . . ? C98 C95 C86 113.5(9) . . ? C96 C95 C86 108.4(9) . . ? C97 C95 C86 109.9(9) . . ? C95 C96 H96A 109.5 . . ? C95 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C95 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C95 C97 H97A 109.5 . . ? C95 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C95 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C95 C98 H98A 109.5 . . ? C95 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C95 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C101 C99 C102 108.3(8) . . ? C101 C99 C100 108.5(8) . . ? C102 C99 C100 107.7(8) . . ? C101 C99 C92 110.0(9) . . ? C102 C99 C92 112.4(9) . . ? C100 C99 C92 109.8(8) . . ? C99 C100 H10B 109.5 . . ? C99 C100 H10C 109.5 . . ? H10B C100 H10C 109.5 . . ? C99 C100 H10D 109.5 . . ? H10B C100 H10D 109.5 . . ? H10C C100 H10D 109.5 . . ? C99 C101 H10E 109.5 . . ? C99 C101 H10F 109.5 . . ? H10E C101 H10F 109.5 . . ? C99 C101 H10G 109.5 . . ? H10E C101 H10G 109.5 . . ? H10F C101 H10G 109.5 . . ? C99 C102 H10H 109.5 . . ? C99 C102 H10I 109.5 . . ? H10H C102 H10I 109.5 . . ? C99 C102 H10J 109.5 . . ? H10H C102 H10J 109.5 . . ? H10I C102 H10J 109.5 . . ? C103 N7 C106 105.4(13) . . ? C103 N7 C105 113.9(13) . . ? C106 N7 C105 107.8(10) . . ? C103 N7 Na4 106.4(8) . . ? C106 N7 Na4 113.2(10) . . ? C105 N7 Na4 110.2(9) . . ? C104 N8 C107 112.7(13) . . ? C104 N8 C108 106.0(13) . . ? C107 N8 C108 109.1(10) . . ? C104 N8 Na4 104.9(8) . . ? C107 N8 Na4 115.0(10) . . ? C108 N8 Na4 108.7(9) . . ? N7 C103 C104 113.3(12) . . ? N7 C103 H10K 108.9 . . ? C104 C103 H10K 108.9 . . ? N7 C103 H10L 108.9 . . ? C104 C103 H10L 108.9 . . ? H10K C103 H10L 107.7 . . ? N8 C104 C103 118.4(13) . . ? N8 C104 H10M 107.7 . . ? C103 C104 H10M 107.7 . . ? N8 C104 H10N 107.7 . . ? C103 C104 H10N 107.7 . . ? H10M C104 H10N 107.1 . . ? N7 C105 H10O 109.5 . . ? N7 C105 H10P 109.5 . . ? H10O C105 H10P 109.5 . . ? N7 C105 H10Q 109.5 . . ? H10O C105 H10Q 109.5 . . ? H10P C105 H10Q 109.5 . . ? N7 C106 H10R 109.5 . . ? N7 C106 H10S 109.5 . . ? H10R C106 H10S 109.5 . . ? N7 C106 H10T 109.5 . . ? H10R C106 H10T 109.5 . . ? H10S C106 H10T 109.5 . . ? N8 C107 H10U 109.5 . . ? N8 C107 H10V 109.5 . . ? H10U C107 H10V 109.5 . . ? N8 C107 H10W 109.5 . . ? H10U C107 H10W 109.5 . . ? H10V C107 H10W 109.5 . . ? N8 C108 H10X 109.5 . . ? N8 C108 H10Y 109.5 . . ? H10X C108 H10Y 109.5 . . ? N8 C108 H10Z 109.5 . . ? H10X C108 H10Z 109.5 . . ? H10Y C108 H10Z 109.5 . . ? N9 Na5 N10 75.5(4) . . ? N9 Na5 C109 105.3(4) . . ? N10 Na5 C109 124.2(3) . . ? N9 Na5 C136 107.4(3) . . ? N10 Na5 C136 117.4(3) . . ? C109 Na5 C136 115.2(3) . . ? N9 Na5 C143 135.9(3) . . ? N10 Na5 C143 105.7(3) . . ? C109 Na5 C143 109.1(3) . . ? C136 Na5 C143 31.73(16) . . ? N9 Na5 C116 110.6(3) . . ? N10 Na5 C116 96.1(3) . . ? C109 Na5 C116 29.79(16) . . ? C136 Na5 C116 134.3(3) . . ? C143 Na5 C116 113.1(3) . . ? N9 Na5 C131 50.0(3) . . ? N10 Na5 C131 27.4(2) . . ? C109 Na5 C131 115.5(4) . . ? C136 Na5 C131 128.5(4) . . ? C143 Na5 C131 129.5(4) . . ? C116 Na5 C131 95.6(3) . . ? N9 Na5 H109 121.0(7) . . ? N10 Na5 H109 138.2(7) . . ? C109 Na5 H109 21.4(8) . . ? C136 Na5 H109 95.2(8) . . ? C143 Na5 H109 88.1(9) . . ? C116 Na5 H109 43.1(7) . . ? C131 Na5 H109 136.2(9) . . ? C116 C109 C110 131.7(7) . . ? C116 C109 Na5 88.0(6) . . ? C110 C109 Na5 102.9(6) . . ? C116 C109 Na4 104.3(7) . . ? C110 C109 Na4 78.4(6) . . ? Na5 C109 Na4 162.4(4) . . ? C116 C109 H109 114.1(10) . . ? C110 C109 H109 114.2(10) . . ? Na5 C109 H109 76.6(19) . . ? Na4 C109 H109 86.8(19) . . ? C111 C110 C115 120.0 . . ? C111 C110 C109 117.7(6) . . ? C115 C110 C109 122.3(6) . . ? C111 C110 Na4 110.9(4) . . ? C115 C110 Na4 90.8(4) . . ? C109 C110 Na4 70.0(6) . . ? C110 C111 C112 120.0 . . ? C110 C111 H11A 120.0 . . ? C112 C111 H11A 120.0 . . ? C113 C112 C111 120.0 . . ? C113 C112 H11B 120.0 . . ? C111 C112 H11B 120.0 . . ? C112 C113 C114 120.0 . . ? C112 C113 C122 120.7(6) . . ? C114 C113 C122 119.3(6) . . ? C115 C114 C113 120.0 . . ? C115 C114 H11C 120.0 . . ? C113 C114 H11C 120.0 . . ? C114 C115 C110 120.0 . . ? C114 C115 H11D 120.0 . . ? C110 C115 H11D 120.0 . . ? C117 C116 C121 120.0 . . ? C117 C116 C109 123.4(6) . . ? C121 C116 C109 116.6(6) . . ? C117 C116 Na5 114.3(4) . . ? C121 C116 Na5 93.3(4) . . ? C109 C116 Na5 62.2(5) . . ? C118 C117 C116 120.0 . . ? C118 C117 H11E 120.0 . . ? C116 C117 H11E 120.0 . . ? C117 C118 C119 120.0 . . ? C117 C118 H11F 120.0 . . ? C119 C118 H11F 120.0 . . ? C118 C119 C120 120.0 . . ? C118 C119 C126 118.3(6) . . ? C120 C119 C126 121.7(6) . . ? C121 C120 C119 120.0 . . ? C121 C120 H12B 120.0 . . ? C119 C120 H12B 120.0 . . ? C120 C121 C116 120.0 . . ? C120 C121 H12C 120.0 . . ? C116 C121 H12C 120.0 . . ? C124 C122 C123 108.7(9) . . ? C124 C122 C125 108.1(8) . . ? C123 C122 C125 107.7(8) . . ? C124 C122 C113 109.0(10) . . ? C123 C122 C113 109.0(10) . . ? C125 C122 C113 114.3(9) . . ? C122 C123 H12D 109.5 . . ? C122 C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? C122 C123 H12F 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 109.5 . . ? C122 C124 H12G 109.5 . . ? C122 C124 H12H 109.5 . . ? H12G C124 H12H 109.5 . . ? C122 C124 H12I 109.5 . . ? H12G C124 H12I 109.5 . . ? H12H C124 H12I 109.5 . . ? C122 C125 H12J 109.5 . . ? C122 C125 H12K 109.5 . . ? H12J C125 H12K 109.5 . . ? C122 C125 H12L 109.5 . . ? H12J C125 H12L 109.5 . . ? H12K C125 H12L 109.5 . . ? C127 C126 C129 108.3(8) . . ? C127 C126 C128 108.1(8) . . ? C129 C126 C128 107.1(8) . . ? C127 C126 C119 109.7(9) . . ? C129 C126 C119 110.8(9) . . ? C128 C126 C119 112.6(9) . . ? C126 C127 H12M 109.5 . . ? C126 C127 H12N 109.5 . . ? H12M C127 H12N 109.5 . . ? C126 C127 H12O 109.5 . . ? H12M C127 H12O 109.5 . . ? H12N C127 H12O 109.5 . . ? C126 C128 H12P 109.5 . . ? C126 C128 H12Q 109.5 . . ? H12P C128 H12Q 109.5 . . ? C126 C128 H12R 109.5 . . ? H12P C128 H12R 109.5 . . ? H12Q C128 H12R 109.5 . . ? C126 C129 H12S 109.5 . . ? C126 C129 H12T 109.5 . . ? H12S C129 H12T 109.5 . . ? C126 C129 H12U 109.5 . . ? H12S C129 H12U 109.5 . . ? H12T C129 H12U 109.5 . . ? C133 N9 C130 109.4(11) . . ? C133 N9 C132 108.2(9) . . ? C130 N9 C132 110.3(11) . . ? C133 N9 Na5 114.3(8) . . ? C130 N9 Na5 104.4(8) . . ? C132 N9 Na5 110.3(8) . . ? C131 N10 C134 110.2(12) . . ? C131 N10 C135 110.5(12) . . ? C134 N10 C135 108.1(9) . . ? C131 N10 Na5 99.8(8) . . ? C134 N10 Na5 118.1(8) . . ? C135 N10 Na5 109.9(8) . . ? N9 C130 C131 111.4(11) . . ? N9 C130 H13B 109.4 . . ? C131 C130 H13B 109.4 . . ? N9 C130 H13C 109.4 . . ? C131 C130 H13C 109.4 . . ? H13B C130 H13C 108.0 . . ? N10 C131 C130 114.2(12) . . ? N10 C131 Na5 52.8(6) . . ? C130 C131 Na5 78.6(8) . . ? N10 C131 H13D 108.7 . . ? C130 C131 H13D 108.7 . . ? Na5 C131 H13D 160.8 . . ? N10 C131 H13E 108.7 . . ? C130 C131 H13E 108.7 . . ? Na5 C131 H13E 85.8 . . ? H13D C131 H13E 107.6 . . ? N9 C132 H13F 109.5 . . ? N9 C132 H13G 109.5 . . ? H13F C132 H13G 109.5 . . ? N9 C132 H13H 109.5 . . ? H13F C132 H13H 109.5 . . ? H13G C132 H13H 109.5 . . ? N9 C133 H13I 109.5 . . ? N9 C133 H13J 109.5 . . ? H13I C133 H13J 109.5 . . ? N9 C133 H13K 109.5 . . ? H13I C133 H13K 109.5 . . ? H13J C133 H13K 109.5 . . ? N10 C134 H13L 109.5 . . ? N10 C134 H13M 109.5 . . ? H13L C134 H13M 109.5 . . ? N10 C134 H13N 109.5 . . ? H13L C134 H13N 109.5 . . ? H13M C134 H13N 109.5 . . ? N10 C135 H13O 109.5 . . ? N10 C135 H13P 109.5 . . ? H13O C135 H13P 109.5 . . ? N10 C135 H13Q 109.5 . . ? H13O C135 H13Q 109.5 . . ? H13P C135 H13Q 109.5 . . ? N11 Na6 N12 75.6(3) . . ? N11 Na6 C136 113.0(4) . . ? N12 Na6 C136 121.1(3) . . ? N11 Na6 C163 105.8(4) . . ? N12 Na6 C163 120.0(3) . . ? C136 Na6 C163 113.1(3) . . ? N11 Na6 C170 131.6(4) . . ? N12 Na6 C170 105.1(3) . . ? C136 Na6 C170 107.5(3) . . ? C163 Na6 C170 31.07(16) . . ? N11 Na6 C143 120.5(3) . . ? N12 Na6 C143 94.0(3) . . ? C136 Na6 C143 29.36(17) . . ? C163 Na6 C143 128.4(3) . . ? C170 Na6 C143 107.9(3) . . ? N11 Na6 H136 126.8(7) . . ? N12 Na6 H136 136.3(7) . . ? C136 Na6 H136 21.8(8) . . ? C163 Na6 H136 91.8(9) . . ? C170 Na6 H136 86.8(9) . . ? C143 Na6 H136 42.9(7) . . ? C137 C136 C143 131.2(7) . . ? C137 C136 Na6 101.0(6) . . ? C143 C136 Na6 91.6(6) . . ? C137 C136 Na5 105.8(6) . . ? C143 C136 Na5 77.0(6) . . ? Na6 C136 Na5 151.9(4) . . ? C137 C136 H136 114.5(10) . . ? C143 C136 H136 114.3(10) . . ? Na6 C136 H136 74.3(19) . . ? Na5 C136 H136 87.0(18) . . ? C138 C137 C142 120.0 . . ? C138 C137 C136 126.3(6) . . ? C142 C137 C136 113.6(6) . . ? C139 C138 C137 120.0 . . ? C139 C138 H13R 120.0 . . ? C137 C138 H13R 120.0 . . ? C138 C139 C140 120.0 . . ? C138 C139 H13S 120.0 . . ? C140 C139 H13S 120.0 . . ? C141 C140 C139 120.0 . . ? C141 C140 C149 118.9(7) . . ? C139 C140 C149 121.0(7) . . ? C142 C141 C140 120.0 . . ? C142 C141 H14A 120.0 . . ? C140 C141 H14A 120.0 . . ? C141 C142 C137 120.0 . . ? C141 C142 H14B 120.0 . . ? C137 C142 H14B 120.0 . . ? C144 C143 C148 120.0 . . ? C144 C143 C136 115.6(6) . . ? C148 C143 C136 124.4(6) . . ? C144 C143 Na5 94.9(4) . . ? C148 C143 Na5 102.6(4) . . ? C136 C143 Na5 71.2(6) . . ? C144 C143 Na6 85.9(4) . . ? C148 C143 Na6 124.7(4) . . ? C136 C143 Na6 59.0(5) . . ? Na5 C143 Na6 124.4(2) . . ? C143 C144 C145 120.0 . . ? C143 C144 H14C 120.0 . . ? C145 C144 H14C 120.0 . . ? C144 C145 C146 120.0 . . ? C144 C145 H14D 120.0 . . ? C146 C145 H14D 120.0 . . ? C145 C146 C147 120.0 . . ? C145 C146 C153 119.7(6) . . ? C147 C146 C153 120.3(6) . . ? C148 C147 C146 120.0 . . ? C148 C147 H14E 120.0 . . ? C146 C147 H14E 120.0 . . ? C147 C148 C143 120.0 . . ? C147 C148 H14F 120.0 . . ? C143 C148 H14F 120.0 . . ? C151 C149 C150 108.4(8) . . ? C151 C149 C152 108.2(8) . . ? C150 C149 C152 108.2(8) . . ? C151 C149 C140 112.8(9) . . ? C150 C149 C140 109.8(9) . . ? C152 C149 C140 109.3(9) . . ? C149 C150 H15D 109.5 . . ? C149 C150 H15E 109.5 . . ? H15D C150 H15E 109.5 . . ? C149 C150 H15F 109.5 . . ? H15D C150 H15F 109.5 . . ? H15E C150 H15F 109.5 . . ? C149 C151 H15G 109.5 . . ? C149 C151 H15H 109.5 . . ? H15G C151 H15H 109.5 . . ? C149 C151 H15I 109.5 . . ? H15G C151 H15I 109.5 . . ? H15H C151 H15I 109.5 . . ? C149 C152 H15J 109.5 . . ? C149 C152 H15K 109.5 . . ? H15J C152 H15K 109.5 . . ? C149 C152 H15L 109.5 . . ? H15J C152 H15L 109.5 . . ? H15K C152 H15L 109.5 . . ? C155 C153 C154 109.0(8) . . ? C155 C153 C156 108.4(8) . . ? C154 C153 C156 109.6(8) . . ? C155 C153 C146 108.1(9) . . ? C154 C153 C146 108.6(9) . . ? C156 C153 C146 113.1(9) . . ? C153 C154 H15M 109.5 . . ? C153 C154 H15N 109.5 . . ? H15M C154 H15N 109.5 . . ? C153 C154 H15O 109.5 . . ? H15M C154 H15O 109.5 . . ? H15N C154 H15O 109.5 . . ? C153 C155 H15P 109.5 . . ? C153 C155 H15Q 109.5 . . ? H15P C155 H15Q 109.5 . . ? C153 C155 H15R 109.5 . . ? H15P C155 H15R 109.5 . . ? H15Q C155 H15R 109.5 . . ? C153 C156 H15S 109.5 . . ? C153 C156 H15T 109.5 . . ? H15S C156 H15T 109.5 . . ? C153 C156 H15U 109.5 . . ? H15S C156 H15U 109.5 . . ? H15T C156 H15U 109.5 . . ? C159 N11 C157 109.2(12) . . ? C159 N11 C160 109.1(9) . . ? C157 N11 C160 110.3(13) . . ? C159 N11 Na6 112.6(9) . . ? C157 N11 Na6 105.8(8) . . ? C160 N11 Na6 109.7(9) . . ? C158 N12 C162 107.2(12) . . ? C158 N12 C161 109.5(12) . . ? C162 N12 C161 108.3(9) . . ? C158 N12 Na6 101.4(8) . . ? C162 N12 Na6 111.1(9) . . ? C161 N12 Na6 118.6(9) . . ? N11 C157 C158 115.6(11) . . ? N11 C157 H15V 108.4 . . ? C158 C157 H15V 108.4 . . ? N11 C157 H15W 108.4 . . ? C158 C157 H15W 108.4 . . ? H15V C157 H15W 107.4 . . ? N12 C158 C157 114.3(12) . . ? N12 C158 H15X 108.7 . . ? C157 C158 H15X 108.7 . . ? N12 C158 H15Y 108.7 . . ? C157 C158 H15Y 108.7 . . ? H15X C158 H15Y 107.6 . . ? N11 C159 H15Z 109.5 . . ? N11 C159 H16D 109.5 . . ? H15Z C159 H16D 109.5 . . ? N11 C159 H16E 109.5 . . ? H15Z C159 H16E 109.5 . . ? H16D C159 H16E 109.5 . . ? N11 C160 H16F 109.5 . . ? N11 C160 H16G 109.5 . . ? H16F C160 H16G 109.5 . . ? N11 C160 H16H 109.5 . . ? H16F C160 H16H 109.5 . . ? H16G C160 H16H 109.5 . . ? N12 C161 H16I 109.5 . . ? N12 C161 H16J 109.5 . . ? H16I C161 H16J 109.5 . . ? N12 C161 H16K 109.5 . . ? H16I C161 H16K 109.5 . . ? H16J C161 H16K 109.5 . . ? N12 C162 H16L 109.5 . . ? N12 C162 H16M 109.5 . . ? H16L C162 H16M 109.5 . . ? N12 C162 H16N 109.5 . . ? H16L C162 H16N 109.5 . . ? H16M C162 H16N 109.5 . . ? N13 Na7 N14 74.2(4) . . ? N13 Na7 C163 117.9(4) . . ? N14 Na7 C163 112.3(4) . . ? N13 Na7 C1 101.7(4) . 2_564 ? N14 Na7 C1 121.4(4) . 2_564 ? C163 Na7 C1 119.8(3) . 2_564 ? N13 Na7 C2 126.3(3) . 2_564 ? N14 Na7 C2 105.7(4) . 2_564 ? C163 Na7 C2 111.5(3) . 2_564 ? C1 Na7 C2 31.34(16) 2_564 2_564 ? N13 Na7 H163 134.8(8) . . ? N14 Na7 H163 125.1(6) . . ? C163 Na7 H163 21.6(8) . . ? C1 Na7 H163 99.5(9) 2_564 . ? C2 Na7 H163 90.4(9) 2_564 . ? C170 C163 C164 132.7(7) . . ? C170 C163 Na7 99.5(6) . . ? C164 C163 Na7 93.4(6) . . ? C170 C163 Na6 81.9(6) . . ? C164 C163 Na6 103.2(6) . . ? Na7 C163 Na6 156.2(4) . . ? C170 C163 H163 113.9(10) . . ? C164 C163 H163 113.4(10) . . ? Na7 C163 H163 74.7(19) . . ? Na6 C163 H163 83.0(19) . . ? C165 C164 C169 120.0 . . ? C165 C164 C163 123.6(6) . . ? C169 C164 C163 116.3(6) . . ? C164 C165 C166 120.0 . . ? C164 C165 H16O 120.0 . . ? C166 C165 H16O 120.0 . . ? C167 C166 C165 120.0 . . ? C167 C166 H16P 120.0 . . ? C165 C166 H16P 120.0 . . ? C166 C167 C168 120.0 . . ? C166 C167 C176 120.3(7) . . ? C168 C167 C176 119.6(7) . . ? C169 C168 C167 120.0 . . ? C169 C168 H16Q 120.0 . . ? C167 C168 H16Q 120.0 . . ? C168 C169 C164 120.0 . . ? C168 C169 H16R 120.0 . . ? C164 C169 H16R 120.0 . . ? C171 C170 C175 120.0 . . ? C171 C170 C163 115.1(6) . . ? C175 C170 C163 124.8(6) . . ? C171 C170 Na6 94.9(4) . . ? C175 C170 Na6 108.9(4) . . ? C163 C170 Na6 67.0(6) . . ? C172 C171 C170 120.0 . . ? C172 C171 H17D 120.0 . . ? C170 C171 H17D 120.0 . . ? C173 C172 C171 120.0 . . ? C173 C172 H17E 120.0 . . ? C171 C172 H17E 120.0 . . ? C174 C173 C172 120.0 . . ? C174 C173 C180 120.1(6) . . ? C172 C173 C180 119.9(6) . . ? C173 C174 C175 120.0 . . ? C173 C174 H17F 120.0 . . ? C175 C174 H17F 120.0 . . ? C174 C175 C170 120.0 . . ? C174 C175 H17G 120.0 . . ? C170 C175 H17G 120.0 . . ? C179 C176 C178 109.0(9) . . ? C179 C176 C177 107.9(9) . . ? C178 C176 C177 106.6(9) . . ? C179 C176 C167 114.5(10) . . ? C178 C176 C167 111.6(10) . . ? C177 C176 C167 106.9(11) . . ? C176 C177 H17H 109.5 . . ? C176 C177 H17I 109.5 . . ? H17H C177 H17I 109.5 . . ? C176 C177 H17J 109.5 . . ? H17H C177 H17J 109.5 . . ? H17I C177 H17J 109.5 . . ? C176 C178 H17K 109.5 . . ? C176 C178 H17L 109.5 . . ? H17K C178 H17L 109.5 . . ? C176 C178 H17M 109.5 . . ? H17K C178 H17M 109.5 . . ? H17L C178 H17M 109.5 . . ? C176 C179 H17N 109.5 . . ? C176 C179 H17O 109.5 . . ? H17N C179 H17O 109.5 . . ? C176 C179 H17P 109.5 . . ? H17N C179 H17P 109.5 . . ? H17O C179 H17P 109.5 . . ? C181 C180 C182 109.0(8) . . ? C181 C180 C183 109.0(8) . . ? C182 C180 C183 108.4(8) . . ? C181 C180 C173 109.2(9) . . ? C182 C180 C173 111.9(9) . . ? C183 C180 C173 109.3(9) . . ? C180 C181 H18A 109.5 . . ? C180 C181 H18B 109.5 . . ? H18A C181 H18B 109.5 . . ? C180 C181 H18C 109.5 . . ? H18A C181 H18C 109.5 . . ? H18B C181 H18C 109.5 . . ? C180 C182 H18D 109.5 . . ? C180 C182 H18E 109.5 . . ? H18D C182 H18E 109.5 . . ? C180 C182 H18F 109.5 . . ? H18D C182 H18F 109.5 . . ? H18E C182 H18F 109.5 . . ? C180 C183 H18G 109.5 . . ? C180 C183 H18H 109.5 . . ? H18G C183 H18H 109.5 . . ? C180 C183 H18I 109.5 . . ? H18G C183 H18I 109.5 . . ? H18H C183 H18I 109.5 . . ? C186 N13 C184 112.7(13) . . ? C186 N13 C187 107.9(9) . . ? C184 N13 C187 109.9(13) . . ? C186 N13 Na7 112.2(10) . . ? C184 N13 Na7 104.4(9) . . ? C187 N13 Na7 109.7(9) . . ? C185 N14 C188 112.8(13) . . ? C185 N14 C189 110.9(13) . . ? C188 N14 C189 107.9(9) . . ? C185 N14 Na7 103.1(10) . . ? C188 N14 Na7 113.6(10) . . ? C189 N14 Na7 108.4(10) . . ? N13 C184 C185 113.3(13) . . ? N13 C184 H18J 108.9 . . ? C185 C184 H18J 108.9 . . ? N13 C184 H18K 108.9 . . ? C185 C184 H18K 108.9 . . ? H18J C184 H18K 107.7 . . ? N14 C185 C184 112.8(13) . . ? N14 C185 H18L 109.0 . . ? C184 C185 H18L 109.0 . . ? N14 C185 H18M 109.0 . . ? C184 C185 H18M 109.0 . . ? H18L C185 H18M 107.8 . . ? N13 C186 H18N 109.5 . . ? N13 C186 H18O 109.5 . . ? H18N C186 H18O 109.5 . . ? N13 C186 H18P 109.5 . . ? H18N C186 H18P 109.5 . . ? H18O C186 H18P 109.5 . . ? N13 C187 H18Q 109.5 . . ? N13 C187 H18R 109.5 . . ? H18Q C187 H18R 109.5 . . ? N13 C187 H18S 109.5 . . ? H18Q C187 H18S 109.5 . . ? H18R C187 H18S 109.5 . . ? N14 C188 H18T 109.5 . . ? N14 C188 H18U 109.5 . . ? H18T C188 H18U 109.5 . . ? N14 C188 H18V 109.5 . . ? H18T C188 H18V 109.5 . . ? H18U C188 H18V 109.5 . . ? N14 C189 H18W 109.5 . . ? N14 C189 H18X 109.5 . . ? H18W C189 H18X 109.5 . . ? N14 C189 H18Y 109.5 . . ? H18W C189 H18Y 109.5 . . ? H18X C189 H18Y 109.5 . . ? 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 Na1 N1 2.504(12) . ? Na1 N2 2.556(12) . ? Na1 C1 2.670(14) . ? Na1 C28 2.722(14) . ? Na1 C35 2.777(11) . ? Na1 C8 3.037(11) . ? Na1 C23 3.127(14) . ? Na1 H1 2.64(4) . ? C1 C2 1.509(6) . ? C1 C8 1.510(6) . ? C1 Na7 2.736(14) 2_565 ? C1 H1 0.99(4) . ? C2 C3 1.3900 . ? C2 C7 1.3900 . ? C2 Na7 2.837(10) 2_565 ? C3 C4 1.3900 . ? C3 H3A 0.9500 . ? C4 C5 1.3900 . ? C4 H4A 0.9500 . ? C5 C6 1.3900 . ? C5 C14 1.593(13) . ? C6 C7 1.3900 . ? C6 H6A 0.9500 . ? C7 H7A 0.9500 . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C9 H9A 0.9500 . ? C10 C11 1.3900 . ? C10 H10A 0.9500 . ? C11 C12 1.3900 . ? C11 C18 1.576(14) . ? C12 C13 1.3900 . ? C12 H12A 0.9500 . ? C13 H13A 0.9500 . ? C14 C16 1.523(7) . ? C14 C17 1.525(7) . ? C14 C15 1.527(7) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C20 1.523(7) . ? C18 C19 1.525(7) . ? C18 C21 1.529(7) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? N1 C22 1.458(8) . ? N1 C24 1.459(7) . ? N1 C25 1.464(7) . ? N2 C23 1.461(8) . ? N2 C26 1.462(7) . ? N2 C27 1.463(7) . ? C22 C23 1.494(9) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? Na2 N3 2.465(12) . ? Na2 N4 2.539(12) . ? Na2 C28 2.683(14) . ? Na2 C55 2.755(13) . ? Na2 C62 2.797(10) . ? Na2 H28 2.57(4) . ? C28 C29 1.509(6) . ? C28 C35 1.510(6) . ? C28 H28 0.99(4) . ? C29 C30 1.3900 . ? C29 C34 1.3900 . ? C30 C31 1.3900 . ? C30 H30A 0.9500 . ? C31 C32 1.3900 . ? C31 H31A 0.9500 . ? C32 C33 1.3900 . ? C32 C41 1.591(13) . ? C33 C34 1.3900 . ? C33 H33A 0.9500 . ? C34 H34A 0.9500 . ? C35 C36 1.3900 . ? C35 C40 1.3900 . ? C36 C37 1.3900 . ? C36 H36A 0.9500 . ? C37 C38 1.3900 . ? C37 H37A 0.9500 . ? C38 C39 1.3900 . ? C38 C45 1.583(12) . ? C39 C40 1.3900 . ? C39 H39A 0.9500 . ? C40 H40A 0.9500 . ? C41 C43 1.525(7) . ? C41 C42 1.528(7) . ? C41 C44 1.531(7) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.524(7) . ? C45 C47 1.527(7) . ? C45 C48 1.529(7) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? N3 C49 1.458(8) . ? N3 C52 1.461(7) . ? N3 C51 1.461(7) . ? N4 C50 1.462(8) . ? N4 C54 1.464(7) . ? N4 C53 1.465(7) . ? C49 C50 1.493(10) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? Na3 N6 2.499(11) . ? Na3 N5 2.553(11) . ? Na3 C55 2.652(13) . ? Na3 C82 2.719(12) . ? Na3 C83 2.766(10) . ? Na3 C56 3.020(10) . ? Na3 C84 3.106(10) . ? Na3 H55 2.57(4) . ? C55 C56 1.511(6) . ? C55 C62 1.511(6) . ? C55 H55 0.99(4) . ? C56 C57 1.3900 . ? C56 C61 1.3900 . ? C57 C58 1.3900 . ? C57 H57A 0.9500 . ? C58 C59 1.3900 . ? C58 H58A 0.9500 . ? C59 C60 1.3900 . ? C59 C68 1.570(12) . ? C60 C61 1.3900 . ? C60 H60A 0.9500 . ? C61 H61A 0.9500 . ? C62 C63 1.3900 . ? C62 C67 1.3900 . ? C63 C64 1.3900 . ? C63 H63A 0.9500 . ? C64 C65 1.3900 . ? C64 H64A 0.9500 . ? C65 C66 1.3900 . ? C65 C72 1.559(13) . ? C66 C67 1.3900 . ? C66 H66A 0.9500 . ? C67 H67A 0.9500 . ? C68 C70 1.526(7) . ? C68 C71 1.528(7) . ? C68 C69 1.528(7) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 C74 1.524(7) . ? C72 C73 1.526(7) . ? C72 C75 1.529(7) . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? N5 C76 1.458(8) . ? N5 C79 1.463(7) . ? N5 C78 1.463(7) . ? N6 C77 1.459(8) . ? N6 C81 1.460(7) . ? N6 C80 1.464(7) . ? C76 C77 1.493(9) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? Na4 N8 2.501(12) . ? Na4 N7 2.544(12) . ? Na4 C82 2.693(13) . ? Na4 C109 2.712(13) . ? Na4 C110 2.826(10) . ? Na4 H82 2.59(4) . ? C82 C89 1.508(6) . ? C82 C83 1.514(6) . ? C82 H82 0.99(4) . ? C83 C84 1.3900 . ? C83 C88 1.3900 . ? C84 C85 1.3900 . ? C84 H84A 1.0000 . ? C85 C86 1.3900 . ? C85 H85A 0.9500 . ? C86 C87 1.3900 . ? C86 C95 1.572(12) . ? C87 C88 1.3900 . ? C87 H87A 0.9500 . ? C88 H88A 0.9500 . ? C89 C90 1.3900 . ? C89 C94 1.3900 . ? C90 C91 1.3900 . ? C90 H90A 0.9500 . ? C91 C92 1.3900 . ? C91 H91A 0.9500 . ? C92 C93 1.3900 . ? C92 C99 1.568(11) . ? C93 C94 1.3900 . ? C93 H93A 0.9500 . ? C94 H94A 0.9500 . ? C95 C98 1.522(7) . ? C95 C96 1.528(7) . ? C95 C97 1.529(7) . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 C101 1.526(7) . ? C99 C102 1.530(7) . ? C99 C100 1.530(7) . ? C100 H10B 0.9800 . ? C100 H10C 0.9800 . ? C100 H10D 0.9800 . ? C101 H10E 0.9800 . ? C101 H10F 0.9800 . ? C101 H10G 0.9800 . ? C102 H10H 0.9800 . ? C102 H10I 0.9800 . ? C102 H10J 0.9800 . ? N7 C103 1.461(8) . ? N7 C106 1.464(7) . ? N7 C105 1.465(7) . ? N8 C104 1.455(8) . ? N8 C107 1.457(7) . ? N8 C108 1.458(7) . ? C103 C104 1.486(10) . ? C103 H10K 0.9900 . ? C103 H10L 0.9900 . ? C104 H10M 0.9900 . ? C104 H10N 0.9900 . ? C105 H10O 0.9800 . ? C105 H10P 0.9800 . ? C105 H10Q 0.9800 . ? C106 H10R 0.9800 . ? C106 H10S 0.9800 . ? C106 H10T 0.9800 . ? C107 H10U 0.9800 . ? C107 H10V 0.9800 . ? C107 H10W 0.9800 . ? C108 H10X 0.9800 . ? C108 H10Y 0.9800 . ? C108 H10Z 0.9800 . ? Na5 N9 2.492(12) . ? Na5 N10 2.529(12) . ? Na5 C109 2.689(13) . ? Na5 C136 2.727(13) . ? Na5 C143 2.806(10) . ? Na5 C116 3.039(10) . ? Na5 C131 3.127(14) . ? Na5 H109 2.64(4) . ? C109 C116 1.511(6) . ? C109 C110 1.511(6) . ? C109 H109 0.99(4) . ? C110 C111 1.3900 . ? C110 C115 1.3900 . ? C111 C112 1.3900 . ? C111 H11A 0.9500 . ? C112 C113 1.3900 . ? C112 H11B 0.9500 . ? C113 C114 1.3900 . ? C113 C122 1.584(13) . ? C114 C115 1.3900 . ? C114 H11C 0.9500 . ? C115 H11D 0.9500 . ? C116 C117 1.3900 . ? C116 C121 1.3900 . ? C117 C118 1.3900 . ? C117 H11E 0.9500 . ? C118 C119 1.3900 . ? C118 H11F 0.9500 . ? C119 C120 1.3900 . ? C119 C126 1.545(13) . ? C120 C121 1.3900 . ? C120 H12B 0.9500 . ? C121 H12C 0.9500 . ? C122 C124 1.524(7) . ? C122 C123 1.526(7) . ? C122 C125 1.529(7) . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C123 H12F 0.9800 . ? C124 H12G 0.9800 . ? C124 H12H 0.9800 . ? C124 H12I 0.9800 . ? C125 H12J 0.9800 . ? C125 H12K 0.9800 . ? C125 H12L 0.9800 . ? C126 C127 1.527(7) . ? C126 C129 1.528(7) . ? C126 C128 1.530(7) . ? C127 H12M 0.9800 . ? C127 H12N 0.9800 . ? C127 H12O 0.9800 . ? C128 H12P 0.9800 . ? C128 H12Q 0.9800 . ? C128 H12R 0.9800 . ? C129 H12S 0.9800 . ? C129 H12T 0.9800 . ? C129 H12U 0.9800 . ? N9 C133 1.460(7) . ? N9 C130 1.463(8) . ? N9 C132 1.465(7) . ? N10 C131 1.459(8) . ? N10 C134 1.462(7) . ? N10 C135 1.465(7) . ? C130 C131 1.497(10) . ? C130 H13B 0.9900 . ? C130 H13C 0.9900 . ? C131 H13D 0.9900 . ? C131 H13E 0.9900 . ? C132 H13F 0.9800 . ? C132 H13G 0.9800 . ? C132 H13H 0.9800 . ? C133 H13I 0.9800 . ? C133 H13J 0.9800 . ? C133 H13K 0.9800 . ? C134 H13L 0.9800 . ? C134 H13M 0.9800 . ? C134 H13N 0.9800 . ? C135 H13O 0.9800 . ? C135 H13P 0.9800 . ? C135 H13Q 0.9800 . ? Na6 N11 2.458(12) . ? Na6 N12 2.543(12) . ? Na6 C136 2.649(13) . ? Na6 C163 2.691(13) . ? Na6 C170 2.893(10) . ? Na6 C143 3.088(10) . ? Na6 H136 2.57(4) . ? C136 C137 1.512(6) . ? C136 C143 1.515(6) . ? C136 H136 0.99(4) . ? C137 C138 1.3900 . ? C137 C142 1.3900 . ? C138 C139 1.3900 . ? C138 H13R 0.9500 . ? C139 C140 1.3900 . ? C139 H13S 0.9500 . ? C140 C141 1.3900 . ? C140 C149 1.568(12) . ? C141 C142 1.3900 . ? C141 H14A 0.9500 . ? C142 H14B 0.9500 . ? C143 C144 1.3900 . ? C143 C148 1.3900 . ? C144 C145 1.3900 . ? C144 H14C 0.9500 . ? C145 C146 1.3900 . ? C145 H14D 0.9500 . ? C146 C147 1.3900 . ? C146 C153 1.594(12) . ? C147 C148 1.3900 . ? C147 H14E 0.9500 . ? C148 H14F 0.9500 . ? C149 C151 1.527(7) . ? C149 C150 1.528(7) . ? C149 C152 1.529(7) . ? C150 H15D 0.9800 . ? C150 H15E 0.9800 . ? C150 H15F 0.9800 . ? C151 H15G 0.9800 . ? C151 H15H 0.9800 . ? C151 H15I 0.9800 . ? C152 H15J 0.9800 . ? C152 H15K 0.9800 . ? C152 H15L 0.9800 . ? C153 C155 1.524(7) . ? C153 C154 1.525(7) . ? C153 C156 1.525(7) . ? C154 H15M 0.9800 . ? C154 H15N 0.9800 . ? C154 H15O 0.9800 . ? C155 H15P 0.9800 . ? C155 H15Q 0.9800 . ? C155 H15R 0.9800 . ? C156 H15S 0.9800 . ? C156 H15T 0.9800 . ? C156 H15U 0.9800 . ? N11 C159 1.456(7) . ? N11 C157 1.459(8) . ? N11 C160 1.465(7) . ? N12 C158 1.458(8) . ? N12 C162 1.461(7) . ? N12 C161 1.465(7) . ? C157 C158 1.492(10) . ? C157 H15V 0.9900 . ? C157 H15W 0.9900 . ? C158 H15X 0.9900 . ? C158 H15Y 0.9900 . ? C159 H15Z 0.9800 . ? C159 H16D 0.9800 . ? C159 H16E 0.9800 . ? C160 H16F 0.9800 . ? C160 H16G 0.9800 . ? C160 H16H 0.9800 . ? C161 H16I 0.9800 . ? C161 H16J 0.9800 . ? C161 H16K 0.9800 . ? C162 H16L 0.9800 . ? C162 H16M 0.9800 . ? C162 H16N 0.9800 . ? Na7 N13 2.500(14) . ? Na7 N14 2.563(15) . ? Na7 C163 2.687(13) . ? Na7 H163 2.61(4) . ? C163 C170 1.508(6) . ? C163 C164 1.514(6) . ? C163 H163 0.99(4) . ? C164 C165 1.3900 . ? C164 C169 1.3900 . ? C165 C166 1.3900 . ? C165 H16O 0.9500 . ? C166 C167 1.3900 . ? C166 H16P 0.9500 . ? C167 C168 1.3900 . ? C167 C176 1.582(13) . ? C168 C169 1.3900 . ? C168 H16Q 0.9500 . ? C169 H16R 0.9500 . ? C170 C171 1.3900 . ? C170 C175 1.3900 . ? C171 C172 1.3900 . ? C171 H17D 0.9500 . ? C172 C173 1.3900 . ? C172 H17E 0.9500 . ? C173 C174 1.3900 . ? C173 C180 1.578(13) . ? C174 C175 1.3900 . ? C174 H17F 0.9500 . ? C175 H17G 0.9500 . ? C176 C179 1.525(7) . ? C176 C178 1.527(7) . ? C176 C177 1.534(7) . ? C177 H17H 0.9800 . ? C177 H17I 0.9800 . ? C177 H17J 0.9800 . ? C178 H17K 0.9800 . ? C178 H17L 0.9800 . ? C178 H17M 0.9800 . ? C179 H17N 0.9800 . ? C179 H17O 0.9800 . ? C179 H17P 0.9800 . ? C180 C181 1.525(7) . ? C180 C182 1.526(7) . ? C180 C183 1.527(7) . ? C181 H18A 0.9800 . ? C181 H18B 0.9800 . ? C181 H18C 0.9800 . ? C182 H18D 0.9800 . ? C182 H18E 0.9800 . ? C182 H18F 0.9800 . ? C183 H18G 0.9800 . ? C183 H18H 0.9800 . ? C183 H18I 0.9800 . ? N13 C186 1.462(7) . ? N13 C184 1.463(8) . ? N13 C187 1.464(7) . ? N14 C185 1.459(8) . ? N14 C188 1.462(7) . ? N14 C189 1.469(7) . ? C184 C185 1.494(10) . ? C184 H18J 0.9900 . ? C184 H18K 0.9900 . ? C185 H18L 0.9900 . ? C185 H18M 0.9900 . ? C186 H18N 0.9800 . ? C186 H18O 0.9800 . ? C186 H18P 0.9800 . ? C187 H18Q 0.9800 . ? C187 H18R 0.9800 . ? C187 H18S 0.9800 . ? C188 H18T 0.9800 . ? C188 H18U 0.9800 . ? C188 H18V 0.9800 . ? C189 H18W 0.9800 . ? C189 H18X 0.9800 . ? C189 H18Y 0.9800 . ?