# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2001 data_global #=========================================================================== _journal_coden_Cambridge 440 # SUBMISSION DETAILS loop_ _publ_author_name 'Diskin-Posner, Yael' 'Goldberg, I.' _publ_contact_author ; Prof. Israel Goldberg School of Chemistry Tel-Aviv University Ramat-Aviv 69978 Tel-Aviv Israel ; _publ_contact_author_phone '972 3 6409965' _publ_contact_author_fax '972 3 6409293' _publ_contact_author_email goldberg@post.tau.ac.il _publ_requested_journal 'New Journal of Chemistry' _publ_contact_letter ; January 7, 2001 Dear Editor, This CIF file contains the crystallographic data for compounds 1-4, the structural features of which are discussed in a manuscript submitted for a possible publication in the New Journal of Chemistry. The manuscript is entitled: Porphyrin Sieves. Designing open networks of tetracarboxyphenyl- porphyrins by extended coordination through sodium ions and co-authored by: Y. Diskin-Posner and I. Goldberg It has been submitted to the office of Dr. Jonathan W. Steed. Sincerely, Israel Goldberg ; #=========================================================================== data_Compound-I _database_code_CSD 162143 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C132 H88 N14 Na2 O28' _chemical_formula_weight 2364.1 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' 'O' 'O' 0.0106 0.0060 '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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P1bar' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.6260(6) _cell_length_b 18.7190(5) _cell_length_c 19.8820(5) _cell_angle_alpha 115.9721(15) _cell_angle_beta 94.1900(17) _cell_angle_gamma 104.5250(16) _cell_volume 5581.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 20857 _cell_measurement_theta_min 1.86 _cell_measurement_theta_max 26.02 _exptl_crystal_description 'chunks' _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2448 _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '0.8 deg. Phi & Omega scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20857 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1292 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 26.02 _reflns_number_total 20857 _reflns_number_gt 10654 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20857 _refine_ls_number_parameters 1106 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1430 _refine_ls_R_factor_gt 0.0764 _refine_ls_wR_factor_ref 0.2022 _refine_ls_wR_factor_gt 0.1794 _refine_ls_goodness_of_fit_ref 0.960 _refine_ls_restrained_S_all 0.960 _refine_ls_shift/su_max 0.675 _refine_ls_shift/su_mean 0.155 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.55807(15) -0.07330(15) 0.46088(14) 0.0186(6) Uani 1 1 d . . . H1 H 0.5150 -0.1053 0.4249 0.084(13) Uiso 1 1 d R . . N2 N 0.43095(15) -0.21441(15) 0.44627(14) 0.0210(6) Uani 1 1 d . . . N3 N 0.32414(16) -0.19951(15) 0.33598(14) 0.0207(6) Uani 1 1 d . . . H3 H 0.3758 -0.1692 0.3594 0.094(12) Uiso 1 1 d R . . N4 N 0.45439(15) -0.06312(15) 0.34579(14) 0.0192(6) Uani 1 1 d . . . C5 C 0.52536(19) -0.00811(18) 0.34982(17) 0.0192(7) Uani 1 1 d . . . C6 C 0.59673(18) 0.02002(18) 0.40261(17) 0.0179(7) Uani 1 1 d . . . C7 C 0.60940(18) -0.00750(18) 0.45663(17) 0.0184(7) Uani 1 1 d . . . C8 C 0.68122(19) 0.02413(19) 0.51356(17) 0.0209(7) Uani 1 1 d . . . H8 H 0.7256 0.0695 0.5241 0.025 Uiso 1 1 calc R . . C9 C 0.67303(19) -0.02382(19) 0.54940(17) 0.0225(7) Uani 1 1 d . . . H9 H 0.7104 -0.0170 0.5890 0.027 Uiso 1 1 calc R . . C10 C 0.59580(18) -0.08717(18) 0.51481(17) 0.0188(7) Uani 1 1 d . . . C11 C 0.56546(18) -0.15443(18) 0.53002(17) 0.0205(7) Uani 1 1 d . . . C12 C 0.48937(19) -0.21461(19) 0.49601(17) 0.0226(7) Uani 1 1 d . . . C13 C 0.4604(2) -0.28659(19) 0.50749(19) 0.0252(8) Uani 1 1 d . . . H13 H 0.4887 -0.3015 0.5379 0.030 Uiso 1 1 calc R . . C14 C 0.38464(19) -0.32856(19) 0.46614(17) 0.0232(7) Uani 1 1 d . . . H14 H 0.3509 -0.3774 0.4629 0.028 Uiso 1 1 calc R . . C15 C 0.36630(19) -0.28327(19) 0.42811(18) 0.0233(7) Uani 1 1 d . . . C16 C 0.29221(19) -0.30583(19) 0.38134(18) 0.0231(7) Uani 1 1 d . . . C17 C 0.27345(19) -0.2663(2) 0.34014(18) 0.0258(8) Uani 1 1 d . . . C18 C 0.1982(2) -0.2919(2) 0.28844(19) 0.0310(8) Uani 1 1 d . . . H18 H 0.1523 -0.3348 0.2801 0.037 Uiso 1 1 calc R . . C19 C 0.2060(2) -0.2423(2) 0.2542(2) 0.0316(8) Uani 1 1 d . . . H19 H 0.1665 -0.2451 0.2186 0.038 Uiso 1 1 calc R . . C20 C 0.28652(19) -0.1845(2) 0.28285(17) 0.0219(7) Uani 1 1 d . . . C21 C 0.32119(19) -0.12674(19) 0.25923(17) 0.0213(7) Uani 1 1 d . . . C22 C 0.40099(19) -0.07306(19) 0.28617(17) 0.0212(7) Uani 1 1 d . . . C23 C 0.4392(2) -0.0243(2) 0.25181(19) 0.0276(8) Uani 1 1 d . . . H23 H 0.4153 -0.0206 0.2106 0.033 Uiso 1 1 calc R . . C24 C 0.5167(2) 0.0157(2) 0.29061(19) 0.0281(8) Uani 1 1 d . . . H24 H 0.5563 0.0512 0.2809 0.034 Uiso 1 1 calc R . . C25 C 0.66783(18) 0.07950(18) 0.39793(16) 0.0191(7) Uani 1 1 d . . . C26 C 0.66772(19) 0.15744(18) 0.40601(18) 0.0215(7) Uani 1 1 d . . . H26 H 0.6221 0.1735 0.4149 0.026 Uiso 1 1 calc R . . C27 C 0.73513(19) 0.21170(19) 0.40095(17) 0.0222(7) Uani 1 1 d . . . H27 H 0.7342 0.2636 0.4071 0.027 Uiso 1 1 calc R . . C28 C 0.80380(19) 0.18801(18) 0.38672(17) 0.0192(7) Uani 1 1 d . . . C29 C 0.80282(19) 0.10954(19) 0.37693(18) 0.0241(8) Uani 1 1 d . . . H29 H 0.8475 0.0921 0.3658 0.029 Uiso 1 1 calc R . . C30 C 0.73631(19) 0.0569(2) 0.38352(18) 0.0236(7) Uani 1 1 d . . . H30 H 0.7377 0.0054 0.3782 0.028 Uiso 1 1 calc R . . C31 C 0.87813(19) 0.2448(2) 0.38473(18) 0.0235(7) Uani 1 1 d . . . O32 O 0.93776(14) 0.22179(15) 0.37384(15) 0.0379(6) Uani 1 1 d . . . O33 O 0.87626(12) 0.31863(13) 0.39489(12) 0.0234(5) Uani 1 1 d . . . H33 H 0.9246 0.3605 0.4028 0.028 Uiso 1 1 d R . . C34 C 0.62013(19) -0.16602(19) 0.58299(18) 0.0217(7) Uani 1 1 d . . . C35 C 0.6919(2) -0.1791(2) 0.56593(19) 0.0315(8) Uani 1 1 d . . . H35 H 0.7061 -0.1796 0.5216 0.038 Uiso 1 1 calc R . . C36 C 0.7431(2) -0.1916(2) 0.61309(19) 0.0314(9) Uani 1 1 d . . . H36 H 0.7907 -0.2007 0.6004 0.038 Uiso 1 1 calc R . . C37 C 0.72243(19) -0.1903(2) 0.67912(18) 0.0250(8) Uani 1 1 d . . . C38 C 0.65168(19) -0.17576(19) 0.69796(18) 0.0238(7) Uani 1 1 d . . . H38 H 0.6382 -0.1738 0.7430 0.029 Uiso 1 1 calc R . . C39 C 0.60077(19) -0.16409(19) 0.64957(18) 0.0232(7) Uani 1 1 d . . . H39 H 0.5531 -0.1549 0.6623 0.028 Uiso 1 1 calc R . . C40 C 0.77882(19) -0.2031(2) 0.72891(19) 0.0251(8) Uani 1 1 d . . . O41 O 0.82927(15) -0.23630(17) 0.70685(14) 0.0399(7) Uani 1 1 d . . . O42 O 0.76816(14) -0.17599(14) 0.80005(12) 0.0290(6) Uani 1 1 d . . . H42 H 0.7993 -0.1782 0.8321 0.032(11) Uiso 1 1 d R . . C43 C 0.22661(18) -0.37847(18) 0.37527(17) 0.0205(7) Uani 1 1 d . . . C44 C 0.2259(2) -0.4607(2) 0.3307(2) 0.0331(9) Uani 1 1 d . . . H44 H 0.2664 -0.4709 0.3040 0.040 Uiso 1 1 calc R . . C45 C 0.16502(19) -0.5272(2) 0.32600(19) 0.0278(8) Uani 1 1 d . . . H45 H 0.1644 -0.5819 0.2954 0.033 Uiso 1 1 calc R . . C46 C 0.10563(18) -0.51249(18) 0.36648(17) 0.0197(7) Uani 1 1 d . . . C47 C 0.10613(19) -0.43085(19) 0.41191(18) 0.0248(8) Uani 1 1 d . . . H47 H 0.0663 -0.4209 0.4397 0.030 Uiso 1 1 calc R . . C48 C 0.16603(19) -0.3647(2) 0.41554(19) 0.0257(8) Uani 1 1 d . . . H48 H 0.1658 -0.3102 0.4453 0.031 Uiso 1 1 calc R . . C49 C 0.03984(19) -0.58566(19) 0.35886(17) 0.0212(7) Uani 1 1 d . . . O50 O 0.02371(13) -0.65428(12) 0.30190(12) 0.0238(5) Uani 1 1 d . . . O51 O 0.00220(12) -0.57228(13) 0.41537(12) 0.0232(5) Uani 1 1 d . . . C52 C 0.2713(2) -0.1247(2) 0.19640(18) 0.0245(8) Uani 1 1 d . . . C53 C 0.2552(2) -0.0525(2) 0.2060(2) 0.0366(9) Uani 1 1 d . . . H53 H 0.2752 -0.0043 0.2529 0.044 Uiso 1 1 calc R . . C54 C 0.2103(2) -0.0505(2) 0.1475(2) 0.0371(9) Uani 1 1 d . . . H54 H 0.2000 -0.0013 0.1556 0.044 Uiso 1 1 calc R . . C55 C 0.1801(2) -0.1216(2) 0.07632(18) 0.0293(8) Uani 1 1 d . . . C56 C 0.1967(2) -0.1950(2) 0.06550(18) 0.0318(9) Uani 1 1 d . . . H56 H 0.1779 -0.2429 0.0182 0.038 Uiso 1 1 calc R . . C57 C 0.2411(2) -0.1962(2) 0.1250(2) 0.0340(9) Uani 1 1 d . . . H57 H 0.2512 -0.2453 0.1175 0.041 Uiso 1 1 calc R . . C58 C 0.1306(2) -0.1233(2) 0.0125(2) 0.0306(8) Uani 1 1 d . . . O59 O 0.11734(14) -0.17812(16) -0.05341(13) 0.0361(6) Uani 1 1 d . . . O60 O 0.10216(16) -0.05902(15) 0.03338(14) 0.0406(7) Uani 1 1 d . . . H60 H 0.0675 -0.0683 -0.0073 0.049 Uiso 1 1 d R . . Na61 Na 0.94892(7) 0.26115(7) 0.17994(7) 0.0231(3) Uani 1 1 d . . . Na62 Na 1.05187(7) 0.24299(7) 0.32797(7) 0.0237(3) Uani 1 1 d . . . N63 N 0.54996(15) 0.42000(15) -0.04036(14) 0.0180(6) Uani 1 1 d . . . N64 N 0.41822(15) 0.28942(15) -0.04276(14) 0.0206(6) Uani 1 1 d . . . H64 H 0.4237 0.3171 -0.0683 0.089(13) Uiso 1 1 d R . . N65 N 0.31673(15) 0.30144(15) -0.15724(14) 0.0192(6) Uani 1 1 d . . . N66 N 0.44981(15) 0.42981(15) -0.15742(15) 0.0196(6) Uani 1 1 d . . . H66 H 0.4426 0.4110 -0.1192 0.117(12) Uiso 1 1 d R . . C67 C 0.52406(19) 0.47763(19) -0.15709(18) 0.0212(7) Uani 1 1 d . . . C68 C 0.59554(18) 0.50592(18) -0.10429(17) 0.0199(7) Uani 1 1 d . . . C69 C 0.60527(18) 0.48138(18) -0.04763(17) 0.0198(7) Uani 1 1 d . . . C70 C 0.67708(19) 0.5145(2) 0.00998(17) 0.0231(7) Uani 1 1 d . . . H70 H 0.7224 0.5584 0.0193 0.028 Uiso 1 1 calc R . . C71 C 0.66552(19) 0.46895(19) 0.04807(18) 0.0224(7) Uani 1 1 d . . . H71 H 0.7021 0.4758 0.0883 0.027 Uiso 1 1 calc R . . C72 C 0.58708(18) 0.40842(19) 0.01551(17) 0.0190(7) Uani 1 1 d . . . C73 C 0.55610(18) 0.34557(19) 0.03550(17) 0.0196(7) Uani 1 1 d . . . C74 C 0.47782(19) 0.28820(19) 0.00557(17) 0.0211(7) Uani 1 1 d . . . C75 C 0.4475(2) 0.2177(2) 0.0186(2) 0.0299(8) Uani 1 1 d . . . H75 H 0.4754 0.2029 0.0493 0.036 Uiso 1 1 calc R . . C76 C 0.3712(2) 0.1767(2) -0.02190(19) 0.0294(8) Uani 1 1 d . . . H76 H 0.3373 0.1283 -0.0243 0.035 Uiso 1 1 calc R . . C77 C 0.35172(19) 0.22163(18) -0.06084(18) 0.0212(7) Uani 1 1 d . . . C78 C 0.27853(19) 0.20029(18) -0.10823(17) 0.0223(7) Uani 1 1 d . . . C79 C 0.26180(19) 0.24039(19) -0.15003(17) 0.0216(7) Uani 1 1 d . . . C80 C 0.18403(19) 0.2220(2) -0.19416(18) 0.0245(8) Uani 1 1 d . . . H80 H 0.1363 0.1838 -0.1981 0.029 Uiso 1 1 calc R . . C81 C 0.19408(19) 0.27064(19) -0.22843(18) 0.0231(7) Uani 1 1 d . . . H81 H 0.1542 0.2725 -0.2604 0.028 Uiso 1 1 calc R . . C82 C 0.27724(19) 0.31910(18) -0.20701(17) 0.0197(7) Uani 1 1 d . . . C83 C 0.31345(18) 0.37208(18) -0.23634(16) 0.0195(7) Uani 1 1 d . . . C84 C 0.39494(18) 0.41810(18) -0.21600(17) 0.0187(7) Uani 1 1 d . . . C85 C 0.4354(2) 0.4580(2) -0.25653(19) 0.0282(8) Uani 1 1 d . . . H85 H 0.4120 0.4592 -0.2994 0.034 Uiso 1 1 calc R . . C86 C 0.5138(2) 0.4938(2) -0.22116(18) 0.0265(8) Uani 1 1 d . . . H86 H 0.5539 0.5235 -0.2356 0.032 Uiso 1 1 calc R . . C87 C 0.66749(18) 0.56066(19) -0.11258(17) 0.0202(7) Uani 1 1 d . . . C88 C 0.66544(19) 0.63472(19) -0.11418(16) 0.0203(7) Uani 1 1 d . . . H88 H 0.6184 0.6489 -0.1113 0.024 Uiso 1 1 calc R . . C89 C 0.73296(18) 0.68621(19) -0.12002(17) 0.0206(7) Uani 1 1 d . . . H89 H 0.7310 0.7348 -0.1214 0.025 Uiso 1 1 calc R . . C90 C 0.80356(19) 0.66641(19) -0.12392(17) 0.0218(7) Uani 1 1 d . . . C91 C 0.80556(19) 0.5926(2) -0.12367(18) 0.0259(8) Uani 1 1 d . . . H91 H 0.8527 0.5787 -0.1265 0.031 Uiso 1 1 calc R . . C92 C 0.73790(18) 0.54032(19) -0.11932(18) 0.0228(7) Uani 1 1 d . . . H92 H 0.7394 0.4903 -0.1209 0.027 Uiso 1 1 calc R . . C93 C 0.87990(19) 0.72413(19) -0.12409(17) 0.0202(7) Uani 1 1 d . . . O94 O 0.94180(13) 0.70546(14) -0.12964(14) 0.0314(6) Uani 1 1 d . . . O95 O 0.87518(13) 0.79782(13) -0.11447(12) 0.0237(5) Uani 1 1 d . . . H95 H 0.9227 0.8301 -0.1079 0.094(19) Uiso 1 1 d R . . C96 C 0.61134(19) 0.33419(19) 0.08749(18) 0.0233(7) Uani 1 1 d . . . C97 C 0.59523(19) 0.33995(19) 0.15720(18) 0.0219(7) Uani 1 1 d . . . H97 H 0.5476 0.3486 0.1707 0.026 Uiso 1 1 calc R . . C98 C 0.64849(19) 0.33310(19) 0.20578(18) 0.0233(7) Uani 1 1 d . . . H98 H 0.6369 0.3377 0.2521 0.028 Uiso 1 1 calc R . . C99 C 0.72008(19) 0.31931(19) 0.18676(17) 0.0220(7) Uani 1 1 d . . . C100 C 0.7359(2) 0.3119(2) 0.11703(18) 0.0280(8) Uani 1 1 d . . . H100 H 0.7832 0.3026 0.1031 0.034 Uiso 1 1 calc R . . C101 C 0.6814(2) 0.3185(2) 0.06866(19) 0.0287(8) Uani 1 1 d . . . H101 H 0.6921 0.3121 0.0216 0.034 Uiso 1 1 calc R . . C102 C 0.7800(2) 0.31298(19) 0.23847(18) 0.0239(8) Uani 1 1 d . . . O103 O 0.84090(14) 0.29704(16) 0.22129(13) 0.0366(6) Uani 1 1 d . . . O104 O 0.76329(14) 0.32981(14) 0.30698(12) 0.0277(5) Uani 1 1 d . . . H104 H 0.7979 0.3264 0.3363 0.016(9) Uiso 1 1 d R . . C105 C 0.21306(19) 0.12580(18) -0.11774(18) 0.0224(7) Uani 1 1 d . . . C106 C 0.1789(2) 0.1260(2) -0.0565(2) 0.0354(9) Uani 1 1 d . . . H106 H 0.1960 0.1739 -0.0091 0.042 Uiso 1 1 calc R . . C107 C 0.1204(2) 0.0567(2) -0.06524(19) 0.0328(9) Uani 1 1 d . . . H107 H 0.0984 0.0585 -0.0237 0.039 Uiso 1 1 calc R . . C108 C 0.09364(18) -0.01596(18) -0.13468(16) 0.0176(7) Uani 1 1 d . . . C109 C 0.1262(2) -0.0167(2) -0.19562(19) 0.0334(9) Uani 1 1 d . . . H109 H 0.1087 -0.0649 -0.2428 0.040 Uiso 1 1 calc R . . C110 C 0.1851(2) 0.0536(2) -0.1881(2) 0.0348(9) Uani 1 1 d . . . H110 H 0.2056 0.0522 -0.2303 0.042 Uiso 1 1 calc R . . C111 C 0.03227(19) -0.09282(19) -0.14475(18) 0.0217(7) Uani 1 1 d . . . O112 O -0.00167(13) -0.08659(13) -0.08754(12) 0.0254(5) Uani 1 1 d . . . O113 O 0.01689(13) -0.15878(13) -0.20459(12) 0.0262(5) Uani 1 1 d . . . C114 C 0.26346(18) 0.37552(19) -0.29824(17) 0.0206(7) Uani 1 1 d . . . C115 C 0.2285(2) 0.3040(2) -0.36873(19) 0.0314(9) Uani 1 1 d . . . H115 H 0.2346 0.2531 -0.3769 0.038 Uiso 1 1 calc R . . C116 C 0.1851(2) 0.3088(2) -0.42607(19) 0.0340(9) Uani 1 1 d . . . H116 H 0.1635 0.2612 -0.4733 0.041 Uiso 1 1 calc R . . C117 C 0.17306(18) 0.3833(2) -0.41483(17) 0.0225(7) Uani 1 1 d . . . C118 C 0.2055(2) 0.4531(2) -0.34436(19) 0.0331(9) Uani 1 1 d . . . H118 H 0.1968 0.5032 -0.3353 0.040 Uiso 1 1 calc R . . C119 C 0.2506(2) 0.4492(2) -0.28763(19) 0.0311(8) Uani 1 1 d . . . H119 H 0.2731 0.4973 -0.2409 0.037 Uiso 1 1 calc R . . C120 C 0.1264(2) 0.3858(2) -0.47894(19) 0.0268(8) Uani 1 1 d . . . O121 O 0.11287(15) 0.33157(17) -0.54502(13) 0.0425(7) Uani 1 1 d . . . O122 O 0.10107(15) 0.45156(15) -0.45706(13) 0.0352(6) Uani 1 1 d . . . H122 H 0.0671 0.4434 -0.5010 0.042 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0163(15) 0.0185(13) 0.0218(14) 0.0130(12) 0.0029(12) 0.0004(12) N2 0.0133(14) 0.0214(14) 0.0242(14) 0.0121(12) 0.0000(12) -0.0023(11) N3 0.0167(15) 0.0201(13) 0.0210(13) 0.0113(11) -0.0006(12) -0.0026(12) N4 0.0135(14) 0.0191(13) 0.0191(13) 0.0079(11) -0.0013(11) -0.0007(11) C5 0.0205(18) 0.0200(16) 0.0222(16) 0.0148(14) 0.0042(14) 0.0055(14) C6 0.0170(17) 0.0151(15) 0.0204(16) 0.0098(13) 0.0056(14) 0.0000(13) C7 0.0139(17) 0.0167(15) 0.0214(16) 0.0074(13) 0.0051(13) 0.0023(13) C8 0.0170(18) 0.0203(16) 0.0256(17) 0.0137(14) 0.0042(14) 0.0009(14) C9 0.0161(17) 0.0268(17) 0.0190(16) 0.0087(14) 0.0014(14) 0.0025(14) C10 0.0169(17) 0.0221(16) 0.0191(16) 0.0127(14) 0.0032(13) 0.0033(14) C11 0.0170(17) 0.0200(16) 0.0218(16) 0.0096(14) 0.0035(14) 0.0020(14) C12 0.0177(18) 0.0240(17) 0.0211(16) 0.0088(14) 0.0019(14) 0.0026(14) C13 0.0242(19) 0.0224(17) 0.0352(19) 0.0204(15) 0.0051(16) 0.0051(15) C14 0.0194(19) 0.0205(16) 0.0270(17) 0.0134(14) -0.0014(15) -0.0001(14) C15 0.0180(18) 0.0237(17) 0.0262(17) 0.0140(15) 0.0006(15) 0.0005(14) C16 0.0208(19) 0.0202(16) 0.0257(17) 0.0122(14) 0.0006(15) 0.0009(14) C17 0.0132(18) 0.0318(19) 0.0255(17) 0.0127(15) 0.0020(14) -0.0020(15) C18 0.0154(18) 0.037(2) 0.036(2) 0.0225(17) -0.0049(15) -0.0052(15) C19 0.0196(19) 0.043(2) 0.0356(19) 0.0301(18) -0.0049(16) -0.0033(16) C20 0.0134(17) 0.0305(18) 0.0221(16) 0.0151(15) -0.0009(14) 0.0039(14) C21 0.0225(19) 0.0205(16) 0.0213(16) 0.0118(14) 0.0024(14) 0.0046(14) C22 0.0242(19) 0.0211(16) 0.0185(16) 0.0111(14) 0.0048(14) 0.0042(14) C23 0.027(2) 0.0301(18) 0.0320(18) 0.0244(16) 0.0015(16) 0.0024(16) C24 0.023(2) 0.0311(19) 0.0327(19) 0.0235(16) 0.0010(16) -0.0019(16) C25 0.0191(18) 0.0192(16) 0.0150(15) 0.0072(13) 0.0030(13) 0.0016(14) C26 0.0159(17) 0.0183(16) 0.0301(18) 0.0126(14) 0.0041(14) 0.0031(14) C27 0.0242(19) 0.0185(16) 0.0258(17) 0.0145(14) 0.0041(14) 0.0022(14) C28 0.0196(18) 0.0209(16) 0.0185(16) 0.0132(13) 0.0007(13) 0.0022(14) C29 0.0194(18) 0.0280(18) 0.0351(19) 0.0223(16) 0.0088(15) 0.0094(15) C30 0.0223(19) 0.0235(17) 0.0297(18) 0.0169(15) 0.0066(15) 0.0062(15) C31 0.0152(18) 0.0297(18) 0.0280(18) 0.0178(15) 0.0022(14) 0.0037(15) O32 0.0244(14) 0.0405(14) 0.0676(18) 0.0392(14) 0.0228(13) 0.0110(12) O33 0.0124(12) 0.0255(12) 0.0304(12) 0.0172(10) 0.0000(10) -0.0034(9) C34 0.0157(17) 0.0246(17) 0.0257(17) 0.0155(15) -0.0010(14) 0.0025(14) C35 0.0216(19) 0.054(2) 0.0297(19) 0.0279(18) 0.0114(16) 0.0133(17) C36 0.023(2) 0.056(2) 0.0327(19) 0.0295(18) 0.0145(16) 0.0221(18) C37 0.0188(18) 0.0305(18) 0.0276(18) 0.0151(15) 0.0052(15) 0.0082(15) C38 0.0236(19) 0.0266(17) 0.0272(17) 0.0182(15) 0.0076(15) 0.0064(15) C39 0.0140(17) 0.0304(18) 0.0307(18) 0.0188(15) 0.0053(14) 0.0078(14) C40 0.0191(18) 0.0338(19) 0.0291(19) 0.0201(16) 0.0058(15) 0.0093(15) O41 0.0282(15) 0.0707(18) 0.0382(15) 0.0327(14) 0.0114(12) 0.0293(14) O42 0.0260(14) 0.0414(14) 0.0246(12) 0.0197(11) 0.0024(11) 0.0119(11) C43 0.0131(17) 0.0197(16) 0.0243(17) 0.0127(14) -0.0026(14) -0.0044(13) C44 0.026(2) 0.0258(18) 0.037(2) 0.0102(16) 0.0130(16) -0.0024(15) C45 0.0219(19) 0.0198(16) 0.0286(18) 0.0024(15) 0.0079(15) 0.0016(14) C46 0.0161(17) 0.0170(15) 0.0215(16) 0.0083(13) 0.0015(14) 0.0001(13) C47 0.0190(18) 0.0271(18) 0.0247(17) 0.0123(15) 0.0053(14) 0.0013(15) C48 0.0218(19) 0.0202(16) 0.0344(19) 0.0132(15) 0.0071(15) 0.0045(14) C49 0.0186(18) 0.0234(17) 0.0202(17) 0.0117(15) -0.0022(14) 0.0034(14) O50 0.0197(12) 0.0187(11) 0.0244(12) 0.0075(10) -0.0023(10) -0.0009(9) O51 0.0168(12) 0.0238(11) 0.0248(12) 0.0130(10) 0.0008(10) -0.0021(9) C52 0.0234(19) 0.0282(18) 0.0234(17) 0.0186(15) 0.0006(15) 0.0000(15) C53 0.044(2) 0.0304(19) 0.0281(19) 0.0123(16) -0.0033(18) 0.0067(18) C54 0.045(2) 0.0304(19) 0.032(2) 0.0171(17) -0.0063(18) 0.0048(18) C55 0.022(2) 0.038(2) 0.0247(18) 0.0185(16) -0.0031(15) 0.0003(16) C56 0.035(2) 0.035(2) 0.0180(17) 0.0090(15) -0.0034(16) 0.0087(17) C57 0.033(2) 0.0316(19) 0.034(2) 0.0119(17) 0.0019(17) 0.0135(17) C58 0.0181(19) 0.041(2) 0.031(2) 0.0240(18) -0.0050(16) -0.0028(16) O59 0.0276(14) 0.0540(16) 0.0232(13) 0.0178(12) -0.0016(11) 0.0103(12) O60 0.0435(17) 0.0405(15) 0.0339(14) 0.0204(12) -0.0143(12) 0.0082(13) Na61 0.0178(7) 0.0256(7) 0.0235(6) 0.0118(5) 0.0012(5) 0.0037(5) Na62 0.0162(7) 0.0248(7) 0.0277(7) 0.0127(6) 0.0025(5) 0.0026(5) N63 0.0169(14) 0.0208(13) 0.0187(13) 0.0104(11) 0.0070(11) 0.0069(12) N64 0.0173(15) 0.0229(14) 0.0239(14) 0.0149(12) 0.0019(11) 0.0035(12) N65 0.0170(15) 0.0219(14) 0.0211(14) 0.0142(12) 0.0008(11) 0.0034(12) N66 0.0151(14) 0.0212(13) 0.0271(14) 0.0158(12) 0.0040(12) 0.0049(11) C67 0.0172(18) 0.0253(17) 0.0277(17) 0.0188(15) 0.0083(15) 0.0047(14) C68 0.0149(17) 0.0211(16) 0.0237(17) 0.0111(14) 0.0053(14) 0.0044(14) C69 0.0157(17) 0.0190(16) 0.0240(17) 0.0111(14) 0.0035(14) 0.0026(14) C70 0.0117(17) 0.0256(17) 0.0235(17) 0.0106(15) -0.0009(14) -0.0049(14) C71 0.0191(18) 0.0257(17) 0.0224(16) 0.0146(14) -0.0025(14) 0.0027(14) C72 0.0145(17) 0.0245(17) 0.0197(16) 0.0120(14) 0.0032(13) 0.0063(14) C73 0.0169(17) 0.0249(17) 0.0225(16) 0.0146(14) 0.0031(14) 0.0092(14) C74 0.0218(19) 0.0215(16) 0.0241(17) 0.0157(14) -0.0013(14) 0.0060(14) C75 0.023(2) 0.0317(19) 0.040(2) 0.0244(17) 0.0035(16) 0.0050(16) C76 0.030(2) 0.0267(18) 0.0347(19) 0.0211(16) 0.0024(16) 0.0024(16) C77 0.0235(19) 0.0172(16) 0.0270(17) 0.0143(14) 0.0079(15) 0.0053(14) C78 0.0189(18) 0.0187(16) 0.0232(17) 0.0081(14) 0.0006(14) 0.0005(14) C79 0.0175(18) 0.0221(16) 0.0239(17) 0.0120(14) 0.0011(14) 0.0028(14) C80 0.0152(18) 0.0267(17) 0.0307(18) 0.0168(15) 0.0022(14) -0.0002(14) C81 0.0167(18) 0.0262(17) 0.0252(17) 0.0137(15) 0.0000(14) 0.0031(14) C82 0.0188(17) 0.0200(16) 0.0182(16) 0.0085(14) 0.0041(14) 0.0033(14) C83 0.0185(18) 0.0202(16) 0.0161(15) 0.0087(13) 0.0012(13) 0.0007(14) C84 0.0152(17) 0.0202(16) 0.0242(16) 0.0165(14) 0.0023(14) 0.0004(13) C85 0.025(2) 0.0354(19) 0.0268(18) 0.0195(16) -0.0001(15) 0.0052(16) C86 0.0189(19) 0.0323(18) 0.0321(19) 0.0244(16) 0.0025(15) -0.0023(15) C87 0.0156(17) 0.0268(17) 0.0209(16) 0.0150(14) 0.0038(14) 0.0041(14) C88 0.0156(17) 0.0263(17) 0.0200(16) 0.0129(14) 0.0022(13) 0.0052(14) C89 0.0154(17) 0.0223(16) 0.0235(16) 0.0141(14) 0.0009(14) 0.0001(14) C90 0.0163(17) 0.0276(18) 0.0169(16) 0.0085(14) 0.0043(14) 0.0028(14) C91 0.0181(18) 0.0342(19) 0.0303(18) 0.0205(16) 0.0059(15) 0.0063(15) C92 0.0158(18) 0.0230(17) 0.0330(18) 0.0173(15) 0.0061(15) 0.0038(14) C93 0.0163(18) 0.0239(17) 0.0209(16) 0.0137(14) -0.0004(14) 0.0023(14) O94 0.0139(13) 0.0405(14) 0.0479(15) 0.0298(12) 0.0084(11) 0.0044(11) O95 0.0156(13) 0.0273(12) 0.0283(12) 0.0174(10) 0.0026(10) -0.0005(10) C96 0.0167(18) 0.0256(17) 0.0242(17) 0.0123(15) -0.0009(14) 0.0017(14) C97 0.0208(18) 0.0240(17) 0.0299(18) 0.0188(15) 0.0105(15) 0.0088(14) C98 0.0207(18) 0.0280(18) 0.0263(17) 0.0169(15) 0.0055(15) 0.0081(15) C99 0.0230(19) 0.0273(17) 0.0237(17) 0.0181(15) 0.0028(14) 0.0100(15) C100 0.0163(18) 0.043(2) 0.0295(18) 0.0185(17) 0.0056(15) 0.0134(16) C101 0.024(2) 0.040(2) 0.0257(18) 0.0190(16) 0.0054(15) 0.0101(16) C102 0.0223(19) 0.0247(17) 0.0244(17) 0.0131(15) 0.0027(15) 0.0049(15) O103 0.0256(14) 0.0635(17) 0.0345(14) 0.0271(13) 0.0136(11) 0.0269(13) O104 0.0239(13) 0.0414(14) 0.0266(12) 0.0227(11) 0.0023(11) 0.0127(11) C105 0.0191(18) 0.0175(16) 0.0295(18) 0.0134(14) 0.0007(14) 0.0009(14) C106 0.037(2) 0.0212(18) 0.034(2) 0.0065(16) 0.0121(17) -0.0028(16) C107 0.027(2) 0.0307(19) 0.0267(18) 0.0058(16) 0.0106(16) -0.0004(16) C108 0.0117(16) 0.0184(15) 0.0178(15) 0.0088(13) -0.0028(13) -0.0019(13) C109 0.040(2) 0.0196(17) 0.0249(18) 0.0039(15) 0.0081(17) -0.0033(16) C110 0.040(2) 0.0268(19) 0.0284(19) 0.0103(16) 0.0153(17) -0.0005(17) C111 0.0161(18) 0.0212(17) 0.0268(18) 0.0137(16) -0.0017(15) 0.0016(14) O112 0.0230(13) 0.0260(12) 0.0253(12) 0.0149(10) 0.0007(10) 0.0003(10) O113 0.0262(13) 0.0190(11) 0.0273(12) 0.0097(10) 0.0016(10) 0.0007(10) C114 0.0113(16) 0.0251(17) 0.0235(17) 0.0134(14) 0.0005(13) 0.0002(13) C115 0.033(2) 0.0327(19) 0.0263(18) 0.0116(16) -0.0011(16) 0.0139(17) C116 0.031(2) 0.041(2) 0.0235(18) 0.0081(16) -0.0002(16) 0.0161(17) C117 0.0140(17) 0.0330(18) 0.0219(17) 0.0157(15) 0.0061(14) 0.0042(14) C118 0.037(2) 0.0325(19) 0.0295(19) 0.0181(16) -0.0054(17) 0.0080(17) C119 0.039(2) 0.0229(17) 0.0254(18) 0.0128(15) -0.0088(16) 0.0022(16) C120 0.0204(19) 0.041(2) 0.0226(18) 0.0173(17) 0.0055(15) 0.0118(16) O121 0.0394(16) 0.0686(18) 0.0191(13) 0.0155(13) -0.0004(11) 0.0278(14) O122 0.0367(15) 0.0416(14) 0.0296(13) 0.0206(12) 0.0004(11) 0.0108(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C7 1.373(4) . ? N1 C10 1.373(4) . ? N1 H1 0.8733 . ? N2 C15 1.373(4) . ? N2 C12 1.376(4) . ? N3 C20 1.373(4) . ? N3 C17 1.382(4) . ? N3 H3 0.9031 . ? N4 C22 1.372(4) . ? N4 C5 1.378(4) . ? C5 C6 1.397(4) . ? C5 C24 1.440(4) . ? C6 C7 1.406(4) . ? C6 C25 1.492(4) . ? C7 C8 1.436(4) . ? C8 C9 1.358(4) . ? C8 H8 0.9300 . ? C9 C10 1.439(4) . ? C9 H9 0.9300 . ? C10 C11 1.408(4) . ? C11 C12 1.403(4) . ? C11 C34 1.497(4) . ? C12 C13 1.439(5) . ? C13 C14 1.350(4) . ? C13 H13 0.9300 . ? C14 C15 1.435(4) . ? C14 H14 0.9300 . ? C15 C16 1.397(5) . ? C16 C17 1.393(5) . ? C16 C43 1.499(4) . ? C17 C18 1.448(5) . ? C18 C19 1.359(5) . ? C18 H18 0.9300 . ? C19 C20 1.442(5) . ? C19 H19 0.9300 . ? C20 C21 1.386(5) . ? C21 C22 1.409(4) . ? C21 C52 1.495(4) . ? C22 C23 1.435(5) . ? C23 C24 1.361(5) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.385(4) . ? C25 C26 1.397(4) . ? C26 C27 1.398(4) . ? C26 H26 0.9300 . ? C27 C28 1.397(4) . ? C27 H27 0.9300 . ? C28 C29 1.390(4) . ? C28 C31 1.481(5) . ? C29 C30 1.385(5) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 O32 1.231(4) . ? C31 O33 1.316(4) . ? O32 Na62 2.284(3) . ? O33 H33 0.9501 . ? C34 C39 1.379(4) . ? C34 C35 1.386(4) . ? C35 C36 1.386(5) . ? C35 H35 0.9300 . ? C36 C37 1.380(5) . ? C36 H36 0.9300 . ? C37 C38 1.385(4) . ? C37 C40 1.486(5) . ? C38 C39 1.391(4) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C40 O41 1.210(4) . ? C40 O42 1.323(4) . ? O41 Na62 2.270(3) 2_756 ? O42 H42 0.8318 . ? C43 C48 1.389(4) . ? C43 C44 1.395(4) . ? C44 C45 1.387(5) . ? C44 H44 0.9300 . ? C45 C46 1.376(4) . ? C45 H45 0.9300 . ? C46 C47 1.391(4) . ? C46 C49 1.497(4) . ? C47 C48 1.382(5) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 O50 1.228(3) . ? C49 O51 1.308(4) . ? C49 Na62 3.057(3) 1_445 ? O50 Na61 2.291(2) 1_445 ? O50 Na62 2.351(3) 1_445 ? C52 C53 1.385(5) . ? C52 C57 1.399(4) . ? C53 C54 1.378(5) . ? C53 H53 0.9300 . ? C54 C55 1.394(5) . ? C54 H54 0.9300 . ? C55 C56 1.404(5) . ? C55 C58 1.470(5) . ? C56 C57 1.382(5) . ? C56 H56 0.9300 . ? C57 H57 0.9300 . ? C58 O59 1.218(4) . ? C58 O60 1.328(4) . ? O59 Na61 2.312(3) 2_655 ? O60 H60 0.9002 . ? Na61 O103 2.267(2) . ? Na61 O50 2.291(2) 1_665 ? Na61 O94 2.308(3) 2_765 ? Na61 O59 2.312(3) 2_655 ? Na61 O113 2.374(3) 2_655 ? Na61 C111 3.026(3) 2_655 ? Na61 Na62 3.5321(17) . ? Na62 O41 2.270(3) 2_756 ? Na62 O113 2.278(2) 2_655 ? Na62 O121 2.307(3) 1_656 ? Na62 O50 2.351(3) 1_665 ? Na62 C49 3.057(3) 1_665 ? N63 C72 1.373(4) . ? N63 C69 1.377(4) . ? N64 C77 1.381(4) . ? N64 C74 1.382(4) . ? N64 H64 0.8640 . ? N65 C79 1.368(4) . ? N65 C82 1.369(4) . ? N66 C84 1.358(4) . ? N66 C67 1.386(4) . ? N66 H66 0.9714 . ? C67 C68 1.398(4) . ? C67 C86 1.441(4) . ? C68 C69 1.405(4) . ? C68 C87 1.487(4) . ? C69 C70 1.439(4) . ? C70 C71 1.357(5) . ? C70 H70 0.9300 . ? C71 C72 1.434(4) . ? C71 H71 0.9300 . ? C72 C73 1.400(4) . ? C73 C74 1.410(4) . ? C73 C96 1.487(4) . ? C74 C75 1.435(5) . ? C75 C76 1.353(5) . ? C75 H75 0.9300 . ? C76 C77 1.450(5) . ? C76 H76 0.9300 . ? C77 C78 1.395(4) . ? C78 C79 1.401(5) . ? C78 C105 1.497(4) . ? C79 C80 1.446(4) . ? C80 C81 1.344(5) . ? C80 H80 0.9300 . ? C81 C82 1.434(4) . ? C81 H81 0.9300 . ? C82 C83 1.405(4) . ? C83 C84 1.399(4) . ? C83 C114 1.495(4) . ? C84 C85 1.435(5) . ? C85 C86 1.354(5) . ? C85 H85 0.9300 . ? C86 H86 0.9300 . ? C87 C92 1.386(4) . ? C87 C88 1.410(4) . ? C88 C89 1.379(4) . ? C88 H88 0.9300 . ? C89 C90 1.383(4) . ? C89 H89 0.9300 . ? C90 C91 1.392(5) . ? C90 C93 1.501(4) . ? C91 C92 1.375(4) . ? C91 H91 0.9300 . ? C92 H92 0.9300 . ? C93 O94 1.225(4) . ? C93 O95 1.332(4) . ? O94 Na61 2.308(2) 2_765 ? O95 H95 0.8632 . ? C96 C101 1.380(4) . ? C96 C97 1.398(4) . ? C97 C98 1.366(4) . ? C97 H97 0.9300 . ? C98 C99 1.396(4) . ? C98 H98 0.9300 . ? C99 C100 1.388(4) . ? C99 C102 1.482(4) . ? C100 C101 1.375(5) . ? C100 H100 0.9300 . ? C101 H101 0.9300 . ? C102 O103 1.217(4) . ? C102 O104 1.331(4) . ? O104 H104 0.8461 . ? C105 C110 1.391(4) . ? C105 C106 1.396(5) . ? C106 C107 1.372(5) . ? C106 H106 0.9300 . ? C107 C108 1.384(4) . ? C107 H107 0.9300 . ? C108 C109 1.374(4) . ? C108 C111 1.488(4) . ? C109 C110 1.397(5) . ? C109 H109 0.9300 . ? C110 H110 0.9300 . ? C111 O113 1.230(3) . ? C111 O112 1.298(4) . ? C111 Na61 3.026(3) 2_655 ? O113 Na62 2.278(2) 2_655 ? O113 Na61 2.374(3) 2_655 ? C114 C119 1.381(4) . ? C114 C115 1.397(4) . ? C115 C116 1.375(5) . ? C115 H115 0.9300 . ? C116 C117 1.385(5) . ? C116 H116 0.9300 . ? C117 C118 1.379(4) . ? C117 C120 1.491(5) . ? C118 C119 1.371(5) . ? C118 H118 0.9300 . ? C119 H119 0.9300 . ? C120 O121 1.216(4) . ? C120 O122 1.319(4) . ? O121 Na62 2.307(3) 1_454 ? O122 H122 0.9517 . ? 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 C7 N1 C10 108.9(3) . . ? C7 N1 H1 119.3 . . ? C10 N1 H1 130.0 . . ? C15 N2 C12 106.2(3) . . ? C20 N3 C17 109.9(3) . . ? C20 N3 H3 119.4 . . ? C17 N3 H3 130.6 . . ? C22 N4 C5 105.6(3) . . ? N4 C5 C6 125.4(3) . . ? N4 C5 C24 110.6(3) . . ? C6 C5 C24 124.0(3) . . ? C5 C6 C7 125.6(3) . . ? C5 C6 C25 117.7(3) . . ? C7 C6 C25 116.5(3) . . ? N1 C7 C6 126.3(3) . . ? N1 C7 C8 107.7(3) . . ? C6 C7 C8 125.9(3) . . ? C9 C8 C7 108.1(3) . . ? C9 C8 H8 126.0 . . ? C7 C8 H8 126.0 . . ? C8 C9 C10 107.4(3) . . ? C8 C9 H9 126.3 . . ? C10 C9 H9 126.3 . . ? N1 C10 C11 125.5(3) . . ? N1 C10 C9 107.9(3) . . ? C11 C10 C9 126.5(3) . . ? C12 C11 C10 125.1(3) . . ? C12 C11 C34 117.0(3) . . ? C10 C11 C34 117.7(3) . . ? N2 C12 C11 125.5(3) . . ? N2 C12 C13 109.3(3) . . ? C11 C12 C13 125.2(3) . . ? C14 C13 C12 107.6(3) . . ? C14 C13 H13 126.2 . . ? C12 C13 H13 126.2 . . ? C13 C14 C15 106.8(3) . . ? C13 C14 H14 126.6 . . ? C15 C14 H14 126.6 . . ? N2 C15 C16 125.8(3) . . ? N2 C15 C14 110.1(3) . . ? C16 C15 C14 124.1(3) . . ? C17 C16 C15 125.8(3) . . ? C17 C16 C43 116.9(3) . . ? C15 C16 C43 117.4(3) . . ? N3 C17 C16 127.1(3) . . ? N3 C17 C18 106.6(3) . . ? C16 C17 C18 126.2(3) . . ? C19 C18 C17 108.3(3) . . ? C19 C18 H18 125.9 . . ? C17 C18 H18 125.9 . . ? C18 C19 C20 107.8(3) . . ? C18 C19 H19 126.1 . . ? C20 C19 H19 126.1 . . ? N3 C20 C21 125.8(3) . . ? N3 C20 C19 107.4(3) . . ? C21 C20 C19 126.7(3) . . ? C20 C21 C22 125.6(3) . . ? C20 C21 C52 117.3(3) . . ? C22 C21 C52 117.0(3) . . ? N4 C22 C21 125.4(3) . . ? N4 C22 C23 110.3(3) . . ? C21 C22 C23 124.2(3) . . ? C24 C23 C22 107.3(3) . . ? C24 C23 H23 126.3 . . ? C22 C23 H23 126.3 . . ? C23 C24 C5 106.2(3) . . ? C23 C24 H24 126.9 . . ? C5 C24 H24 126.9 . . ? C30 C25 C26 118.0(3) . . ? C30 C25 C6 119.6(3) . . ? C26 C25 C6 122.4(3) . . ? C25 C26 C27 121.1(3) . . ? C25 C26 H26 119.5 . . ? C27 C26 H26 119.5 . . ? C28 C27 C26 120.1(3) . . ? C28 C27 H27 119.9 . . ? C26 C27 H27 119.9 . . ? C29 C28 C27 118.5(3) . . ? C29 C28 C31 119.2(3) . . ? C27 C28 C31 122.2(3) . . ? C30 C29 C28 120.9(3) . . ? C30 C29 H29 119.5 . . ? C28 C29 H29 119.5 . . ? C25 C30 C29 121.3(3) . . ? C25 C30 H30 119.3 . . ? C29 C30 H30 119.3 . . ? O32 C31 O33 123.2(3) . . ? O32 C31 C28 119.8(3) . . ? O33 C31 C28 116.9(3) . . ? C31 O32 Na62 142.2(2) . . ? C31 O33 H33 119.8 . . ? C39 C34 C35 118.3(3) . . ? C39 C34 C11 121.3(3) . . ? C35 C34 C11 120.4(3) . . ? C34 C35 C36 121.8(3) . . ? C34 C35 H35 119.1 . . ? C36 C35 H35 119.1 . . ? C37 C36 C35 119.2(3) . . ? C37 C36 H36 120.4 . . ? C35 C36 H36 120.4 . . ? C36 C37 C38 119.9(3) . . ? C36 C37 C40 118.0(3) . . ? C38 C37 C40 122.1(3) . . ? C37 C38 C39 120.0(3) . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C34 C39 C38 120.8(3) . . ? C34 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? O41 C40 O42 122.5(3) . . ? O41 C40 C37 123.7(3) . . ? O42 C40 C37 113.8(3) . . ? C40 O41 Na62 155.5(3) . 2_756 ? C40 O42 H42 119.5 . . ? C48 C43 C44 118.8(3) . . ? C48 C43 C16 120.2(3) . . ? C44 C43 C16 121.1(3) . . ? C45 C44 C43 120.4(3) . . ? C45 C44 H44 119.8 . . ? C43 C44 H44 119.8 . . ? C46 C45 C44 120.1(3) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 119.9 . . ? C45 C46 C47 120.1(3) . . ? C45 C46 C49 118.8(3) . . ? C47 C46 C49 121.0(3) . . ? C48 C47 C46 119.7(3) . . ? C48 C47 H47 120.1 . . ? C46 C47 H47 120.2 . . ? C47 C48 C43 120.9(3) . . ? C47 C48 H48 119.6 . . ? C43 C48 H48 119.6 . . ? O50 C49 O51 123.1(3) . . ? O50 C49 C46 120.2(3) . . ? O51 C49 C46 116.7(2) . . ? O50 C49 Na62 44.82(15) . 1_445 ? O51 C49 Na62 98.38(19) . 1_445 ? C46 C49 Na62 126.9(2) . 1_445 ? C49 O50 Na61 145.1(2) . 1_445 ? C49 O50 Na62 113.6(2) . 1_445 ? Na61 O50 Na62 99.08(8) 1_445 1_445 ? C53 C52 C57 118.2(3) . . ? C53 C52 C21 121.7(3) . . ? C57 C52 C21 120.2(3) . . ? C54 C53 C52 121.5(3) . . ? C54 C53 H53 119.3 . . ? C52 C53 H53 119.3 . . ? C53 C54 C55 120.5(3) . . ? C53 C54 H54 119.7 . . ? C55 C54 H54 119.7 . . ? C54 C55 C56 118.6(3) . . ? C54 C55 C58 122.6(3) . . ? C56 C55 C58 118.7(3) . . ? C57 C56 C55 120.1(3) . . ? C57 C56 H56 120.0 . . ? C55 C56 H56 120.0 . . ? C56 C57 C52 121.1(3) . . ? C56 C57 H57 119.4 . . ? C52 C57 H57 119.5 . . ? O59 C58 O60 123.1(3) . . ? O59 C58 C55 123.1(3) . . ? O60 C58 C55 113.8(3) . . ? C58 O59 Na61 157.3(2) . 2_655 ? C58 O60 H60 108.2 . . ? O103 Na61 O50 89.39(9) . 1_665 ? O103 Na61 O94 144.92(11) . 2_765 ? O50 Na61 O94 90.90(9) 1_665 2_765 ? O103 Na61 O59 94.53(9) . 2_655 ? O50 Na61 O59 175.45(10) 1_665 2_655 ? O94 Na61 O59 84.56(9) 2_765 2_655 ? O103 Na61 O113 117.33(10) . 2_655 ? O50 Na61 O113 80.63(8) 1_665 2_655 ? O94 Na61 O113 97.28(9) 2_765 2_655 ? O59 Na61 O113 99.55(9) 2_655 2_655 ? O103 Na61 C111 122.26(10) . 2_655 ? O50 Na61 C111 102.48(9) 1_665 2_655 ? O94 Na61 C111 91.86(9) 2_765 2_655 ? O59 Na61 C111 77.37(9) 2_655 2_655 ? O113 Na61 C111 22.43(8) 2_655 2_655 ? O103 Na61 Na62 105.76(8) . . ? O50 Na61 Na62 41.09(6) 1_665 . ? O94 Na61 Na62 97.17(7) 2_765 . ? O59 Na61 Na62 139.13(8) 2_655 . ? O113 Na61 Na62 39.61(6) 2_655 . ? C111 Na61 Na62 61.77(7) 2_655 . ? O41 Na62 O113 91.68(9) 2_756 2_655 ? O41 Na62 O32 163.11(11) 2_756 . ? O113 Na62 O32 91.83(10) 2_655 . ? O41 Na62 O121 92.54(10) 2_756 1_656 ? O113 Na62 O121 175.55(10) 2_655 1_656 ? O32 Na62 O121 84.54(10) . 1_656 ? O41 Na62 O50 104.53(10) 2_756 1_665 ? O113 Na62 O50 81.37(9) 2_655 1_665 ? O32 Na62 O50 92.33(9) . 1_665 ? O121 Na62 O50 96.18(9) 1_656 1_665 ? O41 Na62 C49 107.29(10) 2_756 1_665 ? O113 Na62 C49 102.67(9) 2_655 1_665 ? O32 Na62 C49 88.03(9) . 1_665 ? O121 Na62 C49 74.69(9) 1_656 1_665 ? O50 Na62 C49 21.61(7) 1_665 1_665 ? O41 Na62 Na61 102.55(8) 2_756 . ? O113 Na62 Na61 41.61(6) 2_655 . ? O32 Na62 Na61 90.97(8) . . ? O121 Na62 Na61 135.67(8) 1_656 . ? O50 Na62 Na61 39.82(6) 1_665 . ? C49 Na62 Na61 61.07(6) 1_665 . ? C72 N63 C69 107.0(3) . . ? C77 N64 C74 107.7(3) . . ? C77 N64 H64 122.8 . . ? C74 N64 H64 127.3 . . ? C79 N65 C82 106.9(3) . . ? C84 N66 C67 109.0(3) . . ? C84 N66 H66 129.6 . . ? C67 N66 H66 121.4 . . ? N66 C67 C68 126.7(3) . . ? N66 C67 C86 107.1(3) . . ? C68 C67 C86 126.2(3) . . ? C67 C68 C69 124.4(3) . . ? C67 C68 C87 117.5(3) . . ? C69 C68 C87 117.9(3) . . ? N63 C69 C68 125.9(3) . . ? N63 C69 C70 109.4(3) . . ? C68 C69 C70 124.6(3) . . ? C71 C70 C69 106.4(3) . . ? C71 C70 H70 126.8 . . ? C69 C70 H70 126.8 . . ? C70 C71 C72 108.1(3) . . ? C70 C71 H71 125.9 . . ? C72 C71 H71 126.0 . . ? N63 C72 C73 126.3(3) . . ? N63 C72 C71 108.8(3) . . ? C73 C72 C71 124.8(3) . . ? C72 C73 C74 124.7(3) . . ? C72 C73 C96 117.8(3) . . ? C74 C73 C96 117.4(3) . . ? N64 C74 C73 125.5(3) . . ? N64 C74 C75 108.8(3) . . ? C73 C74 C75 125.7(3) . . ? C76 C75 C74 107.8(3) . . ? C76 C75 H75 126.1 . . ? C74 C75 H75 126.1 . . ? C75 C76 C77 107.7(3) . . ? C75 C76 H76 126.2 . . ? C77 C76 H76 126.2 . . ? N64 C77 C78 125.9(3) . . ? N64 C77 C76 108.1(3) . . ? C78 C77 C76 126.0(3) . . ? C77 C78 C79 125.8(3) . . ? C77 C78 C105 117.1(3) . . ? C79 C78 C105 117.1(3) . . ? N65 C79 C78 125.5(3) . . ? N65 C79 C80 109.3(3) . . ? C78 C79 C80 125.2(3) . . ? C81 C80 C79 106.7(3) . . ? C81 C80 H80 126.6 . . ? C79 C80 H80 126.6 . . ? C80 C81 C82 107.8(3) . . ? C80 C81 H81 126.1 . . ? C82 C81 H81 126.1 . . ? N65 C82 C83 125.3(3) . . ? N65 C82 C81 109.2(3) . . ? C83 C82 C81 125.4(3) . . ? C84 C83 C82 125.0(3) . . ? C84 C83 C114 116.5(3) . . ? C82 C83 C114 118.4(3) . . ? N66 C84 C83 126.5(3) . . ? N66 C84 C85 108.3(3) . . ? C83 C84 C85 125.1(3) . . ? C86 C85 C84 107.7(3) . . ? C86 C85 H85 126.2 . . ? C84 C85 H85 126.2 . . ? C85 C86 C67 107.9(3) . . ? C85 C86 H86 126.0 . . ? C67 C86 H86 126.0 . . ? C92 C87 C88 118.3(3) . . ? C92 C87 C68 121.2(3) . . ? C88 C87 C68 120.5(3) . . ? C89 C88 C87 120.2(3) . . ? C89 C88 H88 119.9 . . ? C87 C88 H88 119.9 . . ? C88 C89 C90 120.7(3) . . ? C88 C89 H89 119.6 . . ? C90 C89 H89 119.6 . . ? C89 C90 C91 119.3(3) . . ? C89 C90 C93 122.2(3) . . ? C91 C90 C93 118.4(3) . . ? C92 C91 C90 120.1(3) . . ? C92 C91 H91 119.9 . . ? C90 C91 H91 119.9 . . ? C91 C92 C87 121.3(3) . . ? C91 C92 H92 119.3 . . ? C87 C92 H92 119.4 . . ? O94 C93 O95 123.4(3) . . ? O94 C93 C90 122.1(3) . . ? O95 C93 C90 114.4(3) . . ? C93 O94 Na61 134.0(2) . 2_765 ? C93 O95 H95 108.7 . . ? C101 C96 C97 117.5(3) . . ? C101 C96 C73 120.7(3) . . ? C97 C96 C73 121.8(3) . . ? C98 C97 C96 120.9(3) . . ? C98 C97 H97 119.5 . . ? C96 C97 H97 119.6 . . ? C97 C98 C99 120.9(3) . . ? C97 C98 H98 119.6 . . ? C99 C98 H98 119.6 . . ? C100 C99 C98 118.7(3) . . ? C100 C99 C102 118.8(3) . . ? C98 C99 C102 122.5(3) . . ? C101 C100 C99 119.6(3) . . ? C101 C100 H100 120.2 . . ? C99 C100 H100 120.2 . . ? C100 C101 C96 122.3(3) . . ? C100 C101 H101 118.8 . . ? C96 C101 H101 118.8 . . ? O103 C102 O104 122.5(3) . . ? O103 C102 C99 123.3(3) . . ? O104 C102 C99 114.1(3) . . ? C102 O103 Na61 175.6(2) . . ? C102 O104 H104 113.5 . . ? C110 C105 C106 118.0(3) . . ? C110 C105 C78 120.7(3) . . ? C106 C105 C78 121.4(3) . . ? C107 C106 C105 120.9(3) . . ? C107 C106 H106 119.5 . . ? C105 C106 H106 119.6 . . ? C106 C107 C108 121.3(3) . . ? C106 C107 H107 119.3 . . ? C108 C107 H107 119.3 . . ? C109 C108 C107 118.3(3) . . ? C109 C108 C111 119.5(3) . . ? C107 C108 C111 122.2(3) . . ? C108 C109 C110 121.2(3) . . ? C108 C109 H109 119.4 . . ? C110 C109 H109 119.4 . . ? C105 C110 C109 120.2(3) . . ? C105 C110 H110 119.9 . . ? C109 C110 H110 119.8 . . ? O113 C111 O112 122.9(3) . . ? O113 C111 C108 120.1(3) . . ? O112 C111 C108 117.0(3) . . ? O113 C111 Na61 47.44(16) . 2_655 ? O112 C111 Na61 94.34(19) . 2_655 ? C108 C111 Na61 128.6(2) . 2_655 ? C111 O113 Na62 149.3(2) . 2_655 ? C111 O113 Na61 110.1(2) . 2_655 ? Na62 O113 Na61 98.78(9) 2_655 2_655 ? C119 C114 C115 118.1(3) . . ? C119 C114 C83 121.1(3) . . ? C115 C114 C83 120.8(3) . . ? C116 C115 C114 120.1(3) . . ? C116 C115 H115 120.0 . . ? C114 C115 H115 119.9 . . ? C115 C116 C117 121.2(3) . . ? C115 C116 H116 119.4 . . ? C117 C116 H116 119.4 . . ? C118 C117 C116 118.5(3) . . ? C118 C117 C120 122.1(3) . . ? C116 C117 C120 119.3(3) . . ? C119 C118 C117 120.5(3) . . ? C119 C118 H118 119.7 . . ? C117 C118 H118 119.7 . . ? C118 C119 C114 121.5(3) . . ? C118 C119 H119 119.2 . . ? C114 C119 H119 119.2 . . ? O121 C120 O122 123.6(3) . . ? O121 C120 C117 122.6(3) . . ? O122 C120 C117 113.8(3) . . ? C120 O121 Na62 161.5(2) . 1_454 ? C120 O122 H122 106.6 . . ? _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 0.593 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.066 #=== END #=================================================================== data_Compound-II _database_code_CSD 162144 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H49 N8 Na O16' _chemical_formula_weight 1305.18 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' 'O' 'O' 0.0106 0.0060 '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' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'C2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.2710(5) _cell_length_b 26.2120(9) _cell_length_c 24.0160(7) _cell_angle_alpha 90.00 _cell_angle_beta 92.2180(18) _cell_angle_gamma 90.00 _cell_volume 12122.1(6) _cell_formula_units_Z 8 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 11435 _cell_measurement_theta_min 2.11 _cell_measurement_theta_max 25.69 _exptl_crystal_description 'prisms' _exptl_crystal_colour 'dark-red' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.430 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5408 _exptl_absorpt_coefficient_mu 0.109 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '1 deg. Phi scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11435 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1043 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 25.69 _reflns_number_total 11435 _reflns_number_gt 5617 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11435 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1316 _refine_ls_R_factor_gt 0.0656 _refine_ls_wR_factor_ref 0.1865 _refine_ls_wR_factor_gt 0.1624 _refine_ls_goodness_of_fit_ref 0.941 _refine_ls_restrained_S_all 0.941 _refine_ls_shift/su_max 0.016 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.48683(12) 0.07355(8) 0.10033(10) 0.0354(6) Uani 1 1 d . . . N2 N 0.61710(11) 0.07795(8) 0.16439(10) 0.0362(6) Uani 1 1 d . . . H2 H 0.5930 0.0525 0.1513 0.043 Uiso 1 1 d R . . N3 N 0.62557(11) -0.03296(8) 0.15688(9) 0.0304(5) Uani 1 1 d . . . N4 N 0.50112(11) -0.03490(9) 0.08444(9) 0.0336(6) Uani 1 1 d . . . H4 H 0.5227 -0.0151 0.1046 0.040 Uiso 1 1 d R . . C5 C 0.43857(14) -0.02760(11) 0.05647(12) 0.0339(7) Uani 1 1 d . . . C6 C 0.39988(14) 0.01717(11) 0.05499(12) 0.0337(7) Uani 1 1 d . . . C7 C 0.42174(14) 0.06391(11) 0.07663(12) 0.0352(7) Uani 1 1 d . . . C8 C 0.38185(15) 0.11017(11) 0.07501(13) 0.0415(8) Uani 1 1 d . . . H8 H 0.3358 0.1135 0.0624 0.050 Uiso 1 1 calc R . . C9 C 0.42313(16) 0.14794(12) 0.09508(14) 0.0458(8) Uani 1 1 d . . . H9 H 0.4111 0.1821 0.0983 0.055 Uiso 1 1 calc R . . C10 C 0.48985(15) 0.12527(11) 0.11069(13) 0.0370(7) Uani 1 1 d . . . C11 C 0.54741(15) 0.15176(10) 0.13321(12) 0.0377(7) Uani 1 1 d . . . C12 C 0.60696(15) 0.12907(11) 0.15692(12) 0.0373(7) Uani 1 1 d . . . C13 C 0.66650(15) 0.15507(12) 0.18141(14) 0.0455(8) Uani 1 1 d . . . H13 H 0.6739 0.1901 0.1819 0.055 Uiso 1 1 calc R . . C14 C 0.70965(16) 0.11907(11) 0.20352(13) 0.0460(9) Uani 1 1 d . . . H14 H 0.7522 0.1252 0.2219 0.055 Uiso 1 1 calc R . . C15 C 0.67891(14) 0.06988(11) 0.19386(13) 0.0381(7) Uani 1 1 d . . . C16 C 0.70713(14) 0.02284(11) 0.21062(12) 0.0341(7) Uani 1 1 d . . . C17 C 0.68033(14) -0.02489(10) 0.19461(12) 0.0311(7) Uani 1 1 d . . . C18 C 0.70863(15) -0.07385(11) 0.21165(12) 0.0385(7) Uani 1 1 d . . . H18 H 0.7449 -0.0792 0.2377 0.046 Uiso 1 1 calc R . . C19 C 0.67302(15) -0.11033(11) 0.18296(12) 0.0400(8) Uani 1 1 d . . . H19 H 0.6805 -0.1453 0.1850 0.048 Uiso 1 1 calc R . . C20 C 0.62103(14) -0.08448(10) 0.14845(12) 0.0313(7) Uani 1 1 d . . . C21 C 0.57402(14) -0.10880(10) 0.11092(12) 0.0337(7) Uani 1 1 d . . . C22 C 0.51881(14) -0.08526(10) 0.08143(12) 0.0331(7) Uani 1 1 d . . . C23 C 0.46620(16) -0.11066(12) 0.04787(13) 0.0469(9) Uani 1 1 d . . . H23 H 0.4656 -0.1450 0.0382 0.056 Uiso 1 1 calc R . . C24 C 0.41769(16) -0.07561(11) 0.03281(14) 0.0466(8) Uani 1 1 d . . . H24 H 0.3777 -0.0816 0.0109 0.056 Uiso 1 1 calc R . . C25 C 0.32874(14) 0.01467(11) 0.02793(12) 0.0348(7) Uani 1 1 d . . . C26 C 0.31928(15) 0.01921(14) -0.02953(13) 0.0541(10) Uani 1 1 d . . . H26 H 0.3577 0.0237 -0.0513 0.065 Uiso 1 1 calc R . . C27 C 0.25381(15) 0.01710(14) -0.05474(14) 0.0525(9) Uani 1 1 d . . . H27 H 0.2485 0.0197 -0.0933 0.063 Uiso 1 1 calc R . . C28 C 0.19609(13) 0.01112(11) -0.02308(12) 0.0347(7) Uani 1 1 d . . . C29 C 0.20541(15) 0.00596(13) 0.03361(13) 0.0501(9) Uani 1 1 d . . . H29 H 0.1670 0.0014 0.0554 0.060 Uiso 1 1 calc R . . C30 C 0.27122(15) 0.00753(14) 0.05869(14) 0.0533(9) Uani 1 1 d . . . H30 H 0.2765 0.0037 0.0971 0.064 Uiso 1 1 calc R . . C31 C 0.12492(14) 0.00768(11) -0.04847(13) 0.0359(7) Uani 1 1 d . . . O32 O 0.07392(10) 0.00138(8) -0.02006(9) 0.0430(5) Uani 1 1 d . . . O33 O 0.12024(10) 0.01209(9) -0.10231(9) 0.0533(6) Uani 1 1 d . . . H33 H 0.0763 0.0105 -0.1214 0.064 Uiso 1 1 d R . . C34 C 0.54400(14) 0.20895(11) 0.13161(13) 0.0371(7) Uani 1 1 d . . . C35 C 0.54645(16) 0.23822(11) 0.17992(13) 0.0419(8) Uani 1 1 d . . . H35 H 0.5522 0.2224 0.2145 0.050 Uiso 1 1 calc R . . C36 C 0.54034(16) 0.29078(11) 0.17680(12) 0.0418(8) Uani 1 1 d . . . H36 H 0.5423 0.3101 0.2093 0.050 Uiso 1 1 calc R . . C37 C 0.53128(15) 0.31503(11) 0.12564(12) 0.0380(7) Uani 1 1 d . . . C38 C 0.52905(17) 0.28613(11) 0.07757(13) 0.0461(8) Uani 1 1 d . . . H38 H 0.5237 0.3020 0.0431 0.055 Uiso 1 1 calc R . . C39 C 0.53481(17) 0.23372(11) 0.08059(13) 0.0462(8) Uani 1 1 d . . . H39 H 0.5325 0.2146 0.0479 0.055 Uiso 1 1 calc R . . C40 C 0.52329(16) 0.37136(11) 0.12090(14) 0.0408(8) Uani 1 1 d . . . O41 O 0.52006(11) 0.39445(8) 0.17009(9) 0.0491(6) Uani 1 1 d . . . H41 H 0.5121 0.4298 0.1643 0.059 Uiso 1 1 d R . . O42 O 0.51956(13) 0.39437(8) 0.07689(9) 0.0560(6) Uani 1 1 d . . . C43 C 0.77085(14) 0.02379(10) 0.24775(12) 0.0326(7) Uani 1 1 d . . . C44 C 0.83101(14) -0.00137(11) 0.23275(12) 0.0372(7) Uani 1 1 d . . . H44 H 0.8320 -0.0178 0.1985 0.045 Uiso 1 1 calc R . . C45 C 0.88937(14) -0.00218(11) 0.26831(12) 0.0376(7) Uani 1 1 d . . . H45 H 0.9287 -0.0199 0.2580 0.045 Uiso 1 1 calc R . . C46 C 0.88987(14) 0.02283(10) 0.31857(12) 0.0320(7) Uani 1 1 d . . . C47 C 0.83074(14) 0.04930(11) 0.33341(12) 0.0366(7) Uani 1 1 d . . . H47 H 0.8307 0.0669 0.3670 0.044 Uiso 1 1 calc R . . C48 C 0.77209(14) 0.04960(11) 0.29840(12) 0.0368(7) Uani 1 1 d . . . H48 H 0.7329 0.0673 0.3089 0.044 Uiso 1 1 calc R . . C49 C 0.95371(14) 0.02296(11) 0.35689(12) 0.0338(7) Uani 1 1 d . . . O50 O 1.00207(10) -0.00802(7) 0.34609(8) 0.0381(5) Uani 1 1 d . . . O51 O 0.95693(10) 0.05363(7) 0.39695(8) 0.0417(5) Uani 1 1 d . . . C52 C 0.57943(14) -0.16517(10) 0.10344(12) 0.0326(7) Uani 1 1 d . . . C53 C 0.60199(17) -0.18607(12) 0.05447(14) 0.0480(8) Uani 1 1 d . . . H53 H 0.6184 -0.1646 0.0271 0.058 Uiso 1 1 calc R . . C54 C 0.60064(18) -0.23827(12) 0.04527(14) 0.0498(9) Uani 1 1 d . . . H54 H 0.6142 -0.2513 0.0113 0.060 Uiso 1 1 calc R . . C55 C 0.57958(15) -0.27055(11) 0.08576(13) 0.0381(7) Uani 1 1 d . . . C56 C 0.55858(19) -0.25053(12) 0.13557(14) 0.0537(9) Uani 1 1 d . . . H56 H 0.5445 -0.2723 0.1635 0.064 Uiso 1 1 calc R . . C57 C 0.55825(18) -0.19840(12) 0.14424(14) 0.0522(9) Uani 1 1 d . . . H57 H 0.5436 -0.1855 0.1779 0.063 Uiso 1 1 calc R . . C58 C 0.57606(17) -0.32655(12) 0.07574(15) 0.0464(8) Uani 1 1 d . . . O59 O 0.57636(14) -0.34686(8) 0.03043(10) 0.0603(7) Uani 1 1 d . . . O60 O 0.57001(13) -0.35281(8) 0.12237(9) 0.0556(6) Uani 1 1 d . . . H60 H 0.5601 -0.3877 0.1152 0.067 Uiso 1 1 d R . . Na61 Na 0.99641(6) 0.07071(4) 0.49005(5) 0.0419(3) Uani 1 1 d . . . O62 O 1.08183(18) -0.12038(17) -0.05980(16) 0.1280(16) Uani 1 1 d . . . O63 O 1.0938(2) -0.20195(19) -0.04946(15) 0.1322(15) Uani 1 1 d . . . N64 N 1.0921(2) -0.1629(2) -0.07766(19) 0.0966(13) Uani 1 1 d . . . C65 C 1.1034(2) -0.16866(17) -0.13751(17) 0.0690(11) Uani 1 1 d . . . C66 C 1.0923(2) -0.12817(17) -0.1712(2) 0.0809(13) Uani 1 1 d . . . H66 H 1.0790 -0.0969 -0.1567 0.097 Uiso 1 1 calc R . . C67 C 1.1009(3) -0.1338(3) -0.2260(3) 0.0980(18) Uani 1 1 d . . . H67 H 1.0917 -0.1065 -0.2499 0.118 Uiso 1 1 calc R . . C68 C 1.1229(3) -0.1788(3) -0.2473(2) 0.1037(19) Uani 1 1 d . . . H68 H 1.1311 -0.1814 -0.2851 0.124 Uiso 1 1 calc R . . C69 C 1.1326(3) -0.2192(2) -0.2141(2) 0.118(2) Uani 1 1 d . . . H69 H 1.1473 -0.2500 -0.2288 0.142 Uiso 1 1 calc R . . C70 C 1.1209(3) -0.21536(19) -0.1571(2) 0.1121(19) Uani 1 1 d . . . H70 H 1.1249 -0.2435 -0.1337 0.134 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0307(12) 0.0325(14) 0.0417(15) 0.0001(11) -0.0142(11) -0.0016(10) N2 0.0328(13) 0.0286(13) 0.0458(15) 0.0040(11) -0.0159(12) -0.0042(11) N3 0.0253(12) 0.0335(13) 0.0319(13) 0.0013(10) -0.0058(10) 0.0015(10) N4 0.0269(12) 0.0366(14) 0.0366(14) -0.0030(11) -0.0098(11) -0.0036(10) C5 0.0293(15) 0.0362(16) 0.0353(17) 0.0020(13) -0.0091(13) 0.0001(13) C6 0.0250(14) 0.0436(17) 0.0319(16) 0.0008(13) -0.0069(13) 0.0004(13) C7 0.0283(15) 0.0343(16) 0.0421(18) 0.0000(14) -0.0120(13) -0.0005(13) C8 0.0271(15) 0.0389(18) 0.057(2) 0.0026(15) -0.0160(15) 0.0031(14) C9 0.0394(18) 0.0397(18) 0.057(2) 0.0006(16) -0.0131(16) 0.0088(15) C10 0.0338(16) 0.0284(16) 0.0476(19) 0.0018(13) -0.0122(14) -0.0007(13) C11 0.0356(16) 0.0315(16) 0.0446(19) 0.0046(14) -0.0149(14) -0.0027(13) C12 0.0335(16) 0.0324(16) 0.0449(19) 0.0069(14) -0.0107(14) -0.0012(13) C13 0.0400(18) 0.0336(17) 0.062(2) 0.0029(15) -0.0162(16) -0.0056(15) C14 0.0388(17) 0.0417(18) 0.056(2) 0.0043(16) -0.0219(16) -0.0055(15) C15 0.0279(15) 0.0386(17) 0.0467(18) 0.0017(14) -0.0148(14) -0.0043(14) C16 0.0241(14) 0.0406(17) 0.0369(17) -0.0004(14) -0.0095(13) -0.0008(13) C17 0.0270(14) 0.0312(15) 0.0343(16) 0.0047(13) -0.0104(13) 0.0005(12) C18 0.0336(16) 0.0379(17) 0.0427(18) 0.0028(14) -0.0149(14) 0.0048(14) C19 0.0348(16) 0.0372(17) 0.0472(19) 0.0050(14) -0.0100(15) 0.0098(14) C20 0.0304(15) 0.0265(15) 0.0368(17) 0.0024(13) -0.0026(13) -0.0011(12) C21 0.0321(15) 0.0298(15) 0.0389(17) -0.0024(13) -0.0021(14) -0.0010(13) C22 0.0311(15) 0.0286(15) 0.0390(17) -0.0032(13) -0.0077(14) 0.0021(13) C23 0.0433(19) 0.0378(18) 0.058(2) -0.0088(16) -0.0173(17) -0.0015(15) C24 0.0356(17) 0.0452(19) 0.057(2) -0.0116(16) -0.0209(16) -0.0026(15) C25 0.0255(15) 0.0411(17) 0.0370(18) 0.0013(13) -0.0092(13) -0.0019(13) C26 0.0248(16) 0.097(3) 0.040(2) 0.0186(18) -0.0053(14) -0.0123(17) C27 0.0318(17) 0.090(3) 0.0352(19) 0.0138(18) -0.0076(15) -0.0087(17) C28 0.0223(14) 0.0503(19) 0.0311(17) -0.0013(14) -0.0036(13) -0.0042(13) C29 0.0283(16) 0.089(3) 0.0329(18) -0.0040(17) -0.0044(14) -0.0053(16) C30 0.0309(17) 0.096(3) 0.0327(18) -0.0008(18) -0.0071(15) -0.0088(17) C31 0.0233(15) 0.0469(19) 0.0373(19) -0.0035(14) -0.0025(14) -0.0051(13) O32 0.0286(11) 0.0567(13) 0.0433(13) -0.0046(10) -0.0056(10) -0.0019(10) O33 0.0283(11) 0.0944(18) 0.0363(13) 0.0045(12) -0.0105(10) -0.0057(11) C34 0.0291(15) 0.0353(17) 0.0459(19) 0.0048(14) -0.0134(14) 0.0005(13) C35 0.0485(19) 0.0348(17) 0.0416(19) 0.0061(14) -0.0092(15) 0.0023(14) C36 0.0524(19) 0.0383(18) 0.0340(18) -0.0031(14) -0.0069(15) -0.0013(15) C37 0.0422(17) 0.0298(16) 0.0412(19) -0.0006(14) -0.0098(14) 0.0001(13) C38 0.063(2) 0.0372(17) 0.0371(18) 0.0027(14) -0.0149(16) 0.0040(16) C39 0.062(2) 0.0299(16) 0.0452(19) -0.0014(14) -0.0157(16) 0.0039(15) C40 0.0418(18) 0.0341(17) 0.046(2) -0.0012(15) -0.0093(15) -0.0025(14) O41 0.0687(15) 0.0325(11) 0.0451(14) -0.0021(10) -0.0100(12) 0.0008(10) O42 0.0896(18) 0.0368(12) 0.0405(14) 0.0070(11) -0.0106(12) 0.0031(12) C43 0.0280(15) 0.0335(16) 0.0355(17) 0.0021(13) -0.0123(13) -0.0010(13) C44 0.0334(16) 0.0433(17) 0.0343(17) -0.0044(14) -0.0083(13) 0.0030(14) C45 0.0261(15) 0.0452(18) 0.0407(18) -0.0027(14) -0.0074(13) 0.0038(13) C46 0.0291(15) 0.0320(15) 0.0340(17) 0.0036(13) -0.0123(13) -0.0010(13) C47 0.0353(16) 0.0400(17) 0.0340(17) 0.0003(14) -0.0069(14) 0.0012(14) C48 0.0279(15) 0.0412(17) 0.0406(18) 0.0023(14) -0.0092(13) 0.0030(13) C49 0.0336(16) 0.0285(15) 0.0384(18) 0.0059(14) -0.0123(14) -0.0040(14) O50 0.0294(10) 0.0353(11) 0.0482(13) 0.0004(9) -0.0163(10) 0.0008(9) O51 0.0456(12) 0.0351(11) 0.0426(13) -0.0031(10) -0.0207(10) -0.0003(10) C52 0.0323(15) 0.0286(15) 0.0364(17) 0.0050(13) -0.0061(13) -0.0028(13) C53 0.063(2) 0.0360(18) 0.046(2) 0.0028(15) 0.0096(17) 0.0051(16) C54 0.063(2) 0.0377(19) 0.048(2) -0.0034(16) -0.0019(17) 0.0042(16) C55 0.0443(18) 0.0321(16) 0.0372(18) -0.0002(14) -0.0069(15) 0.0001(14) C56 0.082(3) 0.0328(18) 0.047(2) 0.0044(16) 0.0052(19) -0.0101(17) C57 0.073(2) 0.0373(18) 0.047(2) -0.0054(16) 0.0082(18) -0.0038(17) C58 0.054(2) 0.0372(18) 0.047(2) -0.0029(16) -0.0130(17) 0.0010(16) O59 0.0903(18) 0.0405(13) 0.0492(15) -0.0105(11) -0.0099(13) 0.0062(12) O60 0.0832(17) 0.0320(12) 0.0505(14) 0.0027(10) -0.0112(13) -0.0079(11) Na61 0.0427(7) 0.0425(7) 0.0399(7) -0.0018(5) -0.0061(5) -0.0051(5) O62 0.087(2) 0.166(4) 0.130(3) -0.073(3) -0.013(2) 0.058(2) O63 0.143(4) 0.181(4) 0.074(3) 0.035(3) 0.016(2) 0.033(3) N64 0.069(2) 0.139(4) 0.081(3) -0.009(3) -0.006(2) 0.038(3) C65 0.065(2) 0.085(3) 0.057(3) -0.001(2) 0.000(2) 0.026(2) C66 0.059(3) 0.070(3) 0.112(4) 0.024(3) -0.012(3) -0.001(2) C67 0.072(3) 0.121(5) 0.098(5) 0.053(4) -0.025(3) -0.029(3) C68 0.105(4) 0.150(5) 0.056(3) 0.014(4) -0.012(3) -0.056(4) C69 0.187(6) 0.101(4) 0.069(4) -0.002(3) 0.031(4) 0.017(4) C70 0.172(5) 0.084(4) 0.081(4) 0.024(3) 0.026(4) 0.060(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C10 1.379(3) . ? N1 C7 1.381(3) . ? N2 C12 1.365(3) . ? N2 C15 1.378(3) . ? N2 H2 0.8657 . ? N3 C20 1.368(3) . ? N3 C17 1.381(3) . ? N4 C22 1.366(3) . ? N4 C5 1.371(3) . ? N4 H4 0.8128 . ? C5 C6 1.390(4) . ? C5 C24 1.432(4) . ? C6 C7 1.390(4) . ? C6 C25 1.496(4) . ? C7 C8 1.436(4) . ? C8 C9 1.347(4) . ? C8 H8 0.9300 . ? C9 C10 1.452(4) . ? C9 H9 0.9300 . ? C10 C11 1.400(4) . ? C11 C12 1.394(4) . ? C11 C34 1.501(4) . ? C12 C13 1.440(4) . ? C13 C14 1.353(4) . ? C13 H13 0.9300 . ? C14 C15 1.434(4) . ? C14 H14 0.9300 . ? C15 C16 1.400(4) . ? C16 C17 1.402(4) . ? C16 C43 1.490(3) . ? C17 C18 1.447(4) . ? C18 C19 1.350(4) . ? C18 H18 0.9300 . ? C19 C20 1.444(4) . ? C19 H19 0.9300 . ? C20 C21 1.406(4) . ? C21 C22 1.399(4) . ? C21 C52 1.492(4) . ? C22 C23 1.434(4) . ? C23 C24 1.350(4) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.369(4) . ? C25 C26 1.390(4) . ? C26 C27 1.379(4) . ? C26 H26 0.9300 . ? C27 C28 1.380(4) . ? C27 H27 0.9300 . ? C28 C29 1.373(4) . ? C28 C31 1.482(4) . ? C29 C30 1.383(4) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 O32 1.229(3) . ? C31 O33 1.298(3) . ? O32 Na61 2.395(2) 2_655 ? O32 Na61 2.427(2) 6_455 ? O33 H33 0.9485 . ? C34 C35 1.390(4) . ? C34 C39 1.392(4) . ? C35 C36 1.385(4) . ? C35 H35 0.9300 . ? C36 C37 1.388(4) . ? C36 H36 0.9300 . ? C37 C38 1.380(4) . ? C37 C40 1.488(4) . ? C38 C39 1.380(4) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C40 O42 1.217(3) . ? C40 O41 1.331(4) . ? O41 H41 0.9491 . ? O42 Na61 2.305(2) 8_455 ? C43 C48 1.391(4) . ? C43 C44 1.393(4) . ? C44 C45 1.386(4) . ? C44 H44 0.9300 . ? C45 C46 1.373(4) . ? C45 H45 0.9300 . ? C46 C47 1.392(4) . ? C46 C49 1.508(3) . ? C47 C48 1.382(4) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 O51 1.254(3) . ? C49 O50 1.270(3) . ? O51 Na61 2.376(2) . ? C52 C53 1.383(4) . ? C52 C57 1.384(4) . ? C53 C54 1.386(4) . ? C53 H53 0.9300 . ? C54 C55 1.363(4) . ? C54 H54 0.9300 . ? C55 C56 1.381(4) . ? C55 C58 1.489(4) . ? C56 C57 1.382(4) . ? C56 H56 0.9300 . ? C57 H57 0.9300 . ? C58 O59 1.212(4) . ? C58 O60 1.323(4) . ? O59 Na61 2.612(3) 4_645 ? O60 H60 0.9501 . ? Na61 O42 2.305(2) 8_556 ? Na61 O32 2.395(2) 2_655 ? Na61 O32 2.427(2) 6_656 ? Na61 O62 2.447(4) 6_556 ? Na61 O59 2.612(3) 4_655 ? Na61 Na61 3.740(2) 5_756 ? O62 N64 1.213(5) . ? O62 Na61 2.448(4) 6 ? O63 N64 1.227(5) . ? N64 C65 1.470(6) . ? C65 C66 1.346(6) . ? C65 C70 1.359(6) . ? C66 C67 1.343(7) . ? C66 H66 0.9300 . ? C67 C68 1.359(7) . ? C67 H67 0.9300 . ? C68 C69 1.336(7) . ? C68 H68 0.9300 . ? C69 C70 1.398(7) . ? C69 H69 0.9300 . ? C70 H70 0.9300 . ? 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 C10 N1 C7 106.6(2) . . ? C12 N2 C15 109.6(2) . . ? C12 N2 H2 129.5 . . ? C15 N2 H2 120.7 . . ? C20 N3 C17 106.9(2) . . ? C22 N4 C5 109.0(2) . . ? C22 N4 H4 121.8 . . ? C5 N4 H4 128.4 . . ? N4 C5 C6 126.2(2) . . ? N4 C5 C24 107.5(2) . . ? C6 C5 C24 126.1(2) . . ? C5 C6 C7 125.5(2) . . ? C5 C6 C25 117.1(2) . . ? C7 C6 C25 117.4(2) . . ? N1 C7 C6 125.0(2) . . ? N1 C7 C8 109.5(2) . . ? C6 C7 C8 125.5(2) . . ? C9 C8 C7 107.6(2) . . ? C9 C8 H8 126.2 . . ? C7 C8 H8 126.2 . . ? C8 C9 C10 107.2(3) . . ? C8 C9 H9 126.4 . . ? C10 C9 H9 126.4 . . ? N1 C10 C11 125.8(3) . . ? N1 C10 C9 109.0(2) . . ? C11 C10 C9 125.3(3) . . ? C12 C11 C10 125.0(3) . . ? C12 C11 C34 118.1(2) . . ? C10 C11 C34 116.9(2) . . ? N2 C12 C11 125.7(3) . . ? N2 C12 C13 107.6(2) . . ? C11 C12 C13 126.5(3) . . ? C14 C13 C12 107.4(3) . . ? C14 C13 H13 126.3 . . ? C12 C13 H13 126.3 . . ? C13 C14 C15 108.7(2) . . ? C13 C14 H14 125.7 . . ? C15 C14 H14 125.7 . . ? N2 C15 C16 127.0(2) . . ? N2 C15 C14 106.8(2) . . ? C16 C15 C14 126.3(2) . . ? C15 C16 C17 124.9(2) . . ? C15 C16 C43 117.4(2) . . ? C17 C16 C43 117.7(2) . . ? N3 C17 C16 125.5(2) . . ? N3 C17 C18 108.6(2) . . ? C16 C17 C18 125.7(2) . . ? C19 C18 C17 107.8(2) . . ? C19 C18 H18 126.1 . . ? C17 C18 H18 126.1 . . ? C18 C19 C20 106.7(3) . . ? C18 C19 H19 126.6 . . ? C20 C19 H19 126.6 . . ? N3 C20 C21 125.3(2) . . ? N3 C20 C19 109.8(2) . . ? C21 C20 C19 124.8(3) . . ? C22 C21 C20 125.7(3) . . ? C22 C21 C52 115.5(2) . . ? C20 C21 C52 118.7(2) . . ? N4 C22 C21 125.9(2) . . ? N4 C22 C23 107.8(2) . . ? C21 C22 C23 126.0(3) . . ? C24 C23 C22 107.6(3) . . ? C24 C23 H23 126.2 . . ? C22 C23 H23 126.2 . . ? C23 C24 C5 108.1(2) . . ? C23 C24 H24 125.9 . . ? C5 C24 H24 125.9 . . ? C30 C25 C26 118.0(3) . . ? C30 C25 C6 121.3(3) . . ? C26 C25 C6 120.7(3) . . ? C27 C26 C25 121.0(3) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C26 C27 C28 120.4(3) . . ? C26 C27 H27 119.8 . . ? C28 C27 H27 119.8 . . ? C29 C28 C27 118.7(3) . . ? C29 C28 C31 119.0(3) . . ? C27 C28 C31 122.2(3) . . ? C28 C29 C30 120.7(3) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.6 . . ? C25 C30 C29 121.1(3) . . ? C25 C30 H30 119.4 . . ? C29 C30 H30 119.4 . . ? O32 C31 O33 122.6(2) . . ? O32 C31 C28 121.8(3) . . ? O33 C31 C28 115.6(3) . . ? C31 O32 Na61 122.6(2) . 2_655 ? C31 O32 Na61 132.0(2) . 6_455 ? Na61 O32 Na61 101.71(8) 2_655 6_455 ? C31 O33 H33 120.2 . . ? C35 C34 C39 118.4(3) . . ? C35 C34 C11 122.0(3) . . ? C39 C34 C11 119.5(3) . . ? C36 C35 C34 120.3(3) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C37 120.7(3) . . ? C35 C36 H36 119.6 . . ? C37 C36 H36 119.6 . . ? C38 C37 C36 119.2(3) . . ? C38 C37 C40 118.7(3) . . ? C36 C37 C40 122.1(3) . . ? C39 C38 C37 120.2(3) . . ? C39 C38 H38 119.9 . . ? C37 C38 H38 119.9 . . ? C38 C39 C34 121.2(3) . . ? C38 C39 H39 119.4 . . ? C34 C39 H39 119.4 . . ? O42 C40 O41 122.9(3) . . ? O42 C40 C37 124.1(3) . . ? O41 C40 C37 113.0(3) . . ? C40 O41 H41 109.0 . . ? C40 O42 Na61 170.3(2) . 8_455 ? C48 C43 C44 118.0(2) . . ? C48 C43 C16 121.2(2) . . ? C44 C43 C16 120.8(3) . . ? C45 C44 C43 120.8(3) . . ? C45 C44 H44 119.6 . . ? C43 C44 H44 119.6 . . ? C46 C45 C44 120.8(3) . . ? C46 C45 H45 119.6 . . ? C44 C45 H45 119.6 . . ? C45 C46 C47 119.0(2) . . ? C45 C46 C49 121.0(3) . . ? C47 C46 C49 119.9(3) . . ? C48 C47 C46 120.3(3) . . ? C48 C47 H47 119.8 . . ? C46 C47 H47 119.8 . . ? C47 C48 C43 121.0(3) . . ? C47 C48 H48 119.5 . . ? C43 C48 H48 119.5 . . ? O51 C49 O50 123.5(2) . . ? O51 C49 C46 119.0(3) . . ? O50 C49 C46 117.5(2) . . ? C49 O51 Na61 147.95(17) . . ? C53 C52 C57 117.6(3) . . ? C53 C52 C21 121.4(3) . . ? C57 C52 C21 120.9(3) . . ? C52 C53 C54 121.5(3) . . ? C52 C53 H53 119.3 . . ? C54 C53 H53 119.3 . . ? C55 C54 C53 120.2(3) . . ? C55 C54 H54 119.9 . . ? C53 C54 H54 119.9 . . ? C54 C55 C56 119.2(3) . . ? C54 C55 C58 120.7(3) . . ? C56 C55 C58 120.1(3) . . ? C57 C56 C55 120.6(3) . . ? C57 C56 H56 119.7 . . ? C55 C56 H56 119.7 . . ? C56 C57 C52 120.8(3) . . ? C56 C57 H57 119.6 . . ? C52 C57 H57 119.6 . . ? O59 C58 O60 122.3(3) . . ? O59 C58 C55 125.2(3) . . ? O60 C58 C55 112.4(3) . . ? C58 O59 Na61 120.8(2) . 4_645 ? C58 O60 H60 111.8 . . ? O42 Na61 O51 165.87(9) 8_556 . ? O42 Na61 O32 96.95(9) 8_556 2_655 ? O51 Na61 O32 88.62(8) . 2_655 ? O42 Na61 O32 107.55(8) 8_556 6_656 ? O51 Na61 O32 86.27(8) . 6_656 ? O32 Na61 O32 78.29(8) 2_655 6_656 ? O42 Na61 O62 96.96(12) 8_556 6_556 ? O51 Na61 O62 80.61(11) . 6_556 ? O32 Na61 O62 161.82(14) 2_655 6_556 ? O32 Na61 O62 86.38(13) 6_656 6_556 ? O42 Na61 O59 85.74(8) 8_556 4_655 ? O51 Na61 O59 80.13(8) . 4_655 ? O32 Na61 O59 112.23(9) 2_655 4_655 ? O32 Na61 O59 162.41(9) 6_656 4_655 ? O62 Na61 O59 80.46(12) 6_556 4_655 ? O42 Na61 Na61 105.85(7) 8_556 5_756 ? O51 Na61 Na61 86.70(6) . 5_756 ? O32 Na61 Na61 39.45(5) 2_655 5_756 ? O32 Na61 Na61 38.83(5) 6_656 5_756 ? O62 Na61 Na61 124.57(13) 6_556 5_756 ? O59 Na61 Na61 149.42(8) 4_655 5_756 ? N64 O62 Na61 141.6(4) . 6 ? O62 N64 O63 124.9(5) . . ? O62 N64 C65 118.2(5) . . ? O63 N64 C65 116.9(5) . . ? C66 C65 C70 122.5(4) . . ? C66 C65 N64 118.7(5) . . ? C70 C65 N64 118.7(4) . . ? C67 C66 C65 118.6(5) . . ? C67 C66 H66 120.7 . . ? C65 C66 H66 120.7 . . ? C66 C67 C68 121.2(5) . . ? C66 C67 H67 119.4 . . ? C68 C67 H67 119.4 . . ? C69 C68 C67 120.1(5) . . ? C69 C68 H68 120.0 . . ? C67 C68 H68 120.0 . . ? C68 C69 C70 120.2(5) . . ? C68 C69 H69 119.9 . . ? C70 C69 H69 119.9 . . ? C65 C70 C69 117.1(4) . . ? C65 C70 H70 121.4 . . ? C69 C70 H70 121.4 . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.69 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.241 _refine_diff_density_min -0.283 _refine_diff_density_rms 0.056 #=====END=============================================================== data_Compound-III _database_code_CSD 162145 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C128 H98 N8 Na2 O18 Zn2' _chemical_formula_weight 2212.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 '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' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.8640(7) _cell_length_b 21.5620(11) _cell_length_c 45.165(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.858(2) _cell_angle_gamma 90.00 _cell_volume 10555.9(10) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 13858 _cell_measurement_theta_min 2.12 _cell_measurement_theta_max 23.60 _exptl_crystal_description 'thin plates' _exptl_crystal_colour 'dark-violet' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.392 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4592 _exptl_absorpt_coefficient_mu 0.539 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '0.5 degree Phi scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13858 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1455 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 23.60 _reflns_number_total 13858 _reflns_number_gt 6162 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13858 _refine_ls_number_parameters 1125 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1785 _refine_ls_R_factor_gt 0.0891 _refine_ls_wR_factor_ref 0.2423 _refine_ls_wR_factor_gt 0.2066 _refine_ls_goodness_of_fit_ref 0.940 _refine_ls_restrained_S_all 0.940 _refine_ls_shift/su_max 0.149 _refine_ls_shift/su_mean 0.008 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.1812(3) 0.28052(13) 0.83983(8) 0.0476(11) Uani 1 1 d . . . N2 N 0.0751(3) 0.30000(14) 0.89611(7) 0.0431(11) Uani 1 1 d . . . N3 N -0.0101(3) 0.17306(14) 0.89543(7) 0.0460(11) Uani 1 1 d . . . N4 N 0.1128(3) 0.15190(14) 0.84074(8) 0.0448(11) Uani 1 1 d . . . C5 C 0.1717(4) 0.15094(17) 0.81569(9) 0.0409(14) Uani 1 1 d . . . C6 C 0.2197(4) 0.20258(18) 0.80184(9) 0.0384(13) Uani 1 1 d . . . C7 C 0.2205(4) 0.26361(18) 0.81269(10) 0.0490(15) Uani 1 1 d . . . C8 C 0.2720(4) 0.31538(18) 0.79926(10) 0.0632(15) Uani 1 1 d . . . H8 H 0.3063 0.3158 0.7809 0.076 Uiso 1 1 calc R . . C9 C 0.2632(4) 0.3639(2) 0.81735(11) 0.0626(17) Uani 1 1 d . . . H9 H 0.2890 0.4042 0.8139 0.075 Uiso 1 1 calc R . . C10 C 0.2067(4) 0.34215(17) 0.84301(10) 0.0516(14) Uani 1 1 d . . . C11 C 0.1898(4) 0.37707(16) 0.86865(10) 0.0406(14) Uani 1 1 d . . . C12 C 0.1311(4) 0.35650(17) 0.89336(10) 0.0448(15) Uani 1 1 d . . . C13 C 0.1229(4) 0.38976(18) 0.92064(10) 0.0480(15) Uani 1 1 d . . . H13 H 0.1554 0.4289 0.9249 0.058 Uiso 1 1 calc R . . C14 C 0.0608(4) 0.35501(17) 0.93890(9) 0.0428(14) Uani 1 1 d . . . H14 H 0.0423 0.3653 0.9581 0.051 Uiso 1 1 calc R . . C15 C 0.0276(4) 0.29821(19) 0.92328(10) 0.0452(14) Uani 1 1 d . . . C16 C -0.0384(4) 0.24823(18) 0.93512(9) 0.0410(13) Uani 1 1 d . . . C17 C -0.0564(4) 0.19112(17) 0.92113(10) 0.0508(15) Uani 1 1 d . . . C18 C -0.1266(4) 0.14097(18) 0.93234(10) 0.0551(16) Uani 1 1 d . . . H18 H -0.1714 0.1422 0.9492 0.066 Uiso 1 1 calc R . . C19 C -0.1162(4) 0.09208(19) 0.91432(10) 0.0477(15) Uani 1 1 d . . . H19 H -0.1519 0.0532 0.9164 0.057 Uiso 1 1 calc R . . C20 C -0.0397(4) 0.11107(16) 0.89124(9) 0.0401(14) Uani 1 1 d . . . C21 C -0.0029(4) 0.07302(18) 0.86837(10) 0.0424(14) Uani 1 1 d . . . C22 C 0.0722(4) 0.09243(17) 0.84555(10) 0.0414(14) Uani 1 1 d . . . C23 C 0.1083(4) 0.05336(18) 0.82168(9) 0.0442(14) Uani 1 1 d . . . H23 H 0.0920 0.0112 0.8193 0.053 Uiso 1 1 calc R . . C24 C 0.1705(4) 0.08991(18) 0.80342(10) 0.0449(14) Uani 1 1 d . . . H24 H 0.2058 0.0776 0.7862 0.054 Uiso 1 1 calc R . . C25 C 0.2819(4) 0.19313(19) 0.77293(9) 0.0419(14) Uani 1 1 d . . . C26 C 0.2200(4) 0.20715(19) 0.74592(10) 0.0518(15) Uani 1 1 d . . . H26 H 0.1391 0.2214 0.7454 0.062 Uiso 1 1 calc R . . C27 C 0.2780(4) 0.20009(19) 0.71930(10) 0.0519(15) Uani 1 1 d . . . H27 H 0.2351 0.2092 0.7013 0.062 Uiso 1 1 calc R . . C28 C 0.3958(4) 0.18021(18) 0.71966(9) 0.0420(14) Uani 1 1 d . . . C29 C 0.4601(4) 0.1661(2) 0.74632(10) 0.0675(17) Uani 1 1 d . . . H29 H 0.5413 0.1523 0.7467 0.081 Uiso 1 1 calc R . . C30 C 0.4013(4) 0.1729(2) 0.77267(11) 0.0626(17) Uani 1 1 d . . . H30 H 0.4445 0.1635 0.7906 0.075 Uiso 1 1 calc R . . C31 C 0.4582(4) 0.17501(17) 0.69113(10) 0.0399(14) Uani 1 1 d . . . O32 O 0.4033(3) 0.18211(13) 0.66791(6) 0.0512(10) Uani 1 1 d . . . O33 O 0.5767(3) 0.16140(13) 0.69503(7) 0.0576(10) Uani 1 1 d . . . H33 H 0.6076 0.1632 0.6759 0.069 Uiso 1 1 d R . . C34 C 0.2375(4) 0.44313(19) 0.86934(10) 0.0495(15) Uani 1 1 d . . . C35 C 0.1579(4) 0.49391(18) 0.87240(10) 0.0466(15) Uani 1 1 d . . . H35 H 0.0736 0.4872 0.8732 0.056 Uiso 1 1 calc R . . C36 C 0.2038(4) 0.55312(17) 0.87427(10) 0.0490(15) Uani 1 1 d . . . H36 H 0.1511 0.5863 0.8769 0.059 Uiso 1 1 calc R . . C37 C 0.3279(4) 0.56329(17) 0.87221(9) 0.0384(13) Uani 1 1 d . . . C38 C 0.4066(4) 0.51381(18) 0.86829(10) 0.0527(15) Uani 1 1 d . . . H38 H 0.4895 0.5214 0.8659 0.063 Uiso 1 1 calc R . . C39 C 0.3653(4) 0.45512(19) 0.86790(10) 0.0566(16) Uani 1 1 d . . . H39 H 0.4205 0.4224 0.8667 0.068 Uiso 1 1 calc R . . C40 C 0.3771(4) 0.62867(19) 0.87316(9) 0.0479(15) Uani 1 1 d . . . O41 O 0.4782(3) 0.63974(12) 0.86238(6) 0.0474(9) Uani 1 1 d . . . O42 O 0.3194(2) 0.66996(11) 0.88735(6) 0.0400(8) Uani 1 1 d . . . C43 C -0.0831(4) 0.25717(19) 0.96511(9) 0.0464(14) Uani 1 1 d . . . C44 C -0.0410(4) 0.2161(2) 0.98834(10) 0.0500(15) Uani 1 1 d . . . H44 H 0.0133 0.1842 0.9845 0.060 Uiso 1 1 calc R . . C45 C -0.0809(4) 0.22345(18) 1.01674(10) 0.0532(15) Uani 1 1 d . . . H45 H -0.0560 0.1957 1.0317 0.064 Uiso 1 1 calc R . . C46 C -0.1580(4) 0.27241(18) 1.02250(9) 0.0489(15) Uani 1 1 d . . . C47 C -0.1954(4) 0.31324(19) 0.99992(10) 0.0545(15) Uani 1 1 d . . . H47 H -0.2455 0.3467 1.0040 0.065 Uiso 1 1 calc R . . C48 C -0.1598(4) 0.3053(2) 0.97175(10) 0.0574(16) Uani 1 1 d . . . H48 H -0.1877 0.3326 0.9569 0.069 Uiso 1 1 calc R . . C49 C -0.1943(4) 0.28185(19) 1.05339(9) 0.0452(14) Uani 1 1 d . . . O50 O -0.1642(3) 0.24716(13) 1.07348(7) 0.0570(10) Uani 1 1 d . . . O51 O -0.2635(3) 0.33339(13) 1.05677(6) 0.0621(10) Uani 1 1 d . . . H51 H -0.2838 0.3321 1.0769 0.075 Uiso 1 1 d R . . C52 C -0.0370(4) 0.00732(18) 0.86904(10) 0.0435(14) Uani 1 1 d . . . C53 C 0.0418(5) -0.03892(19) 0.87805(14) 0.092(2) Uani 1 1 d . . . H53 H 0.1221 -0.0294 0.8850 0.110 Uiso 1 1 calc R . . C54 C 0.0035(5) -0.1001(2) 0.87700(14) 0.091(2) Uani 1 1 d . . . H54 H 0.0603 -0.1307 0.8828 0.109 Uiso 1 1 calc R . . C55 C -0.1097(4) -0.11718(18) 0.86812(9) 0.0392(13) Uani 1 1 d . . . C56 C -0.1912(5) -0.07218(19) 0.86042(13) 0.075(2) Uani 1 1 d . . . H56 H -0.2731 -0.0820 0.8551 0.090 Uiso 1 1 calc R . . C57 C -0.1519(5) -0.0105(2) 0.86055(14) 0.096(2) Uani 1 1 d . . . H57 H -0.2087 0.0198 0.8544 0.115 Uiso 1 1 calc R . . C58 C -0.1606(4) -0.18146(16) 0.86602(9) 0.0376(13) Uani 1 1 d . . . O59 O -0.2672(3) -0.19296(12) 0.86370(7) 0.0582(11) Uani 1 1 d . . . O60 O -0.0741(3) -0.22320(12) 0.86716(7) 0.0597(11) Uani 1 1 d . . . H60 H -0.1085 -0.2634 0.8643 0.072 Uiso 1 1 d R . . Zn61 Zn 0.09839(5) 0.22489(2) 0.869457(12) 0.05216(18) Uani 1 1 d . . . O62 O 0.2759(3) 0.19497(16) 0.89612(8) 0.0866(14) Uani 1 1 d . . . N63 N 0.6223(3) 0.29752(16) 0.91480(8) 0.0469(11) Uani 1 1 d . . . N64 N 0.5554(3) 0.16773(14) 0.91560(8) 0.0488(12) Uani 1 1 d . . . N65 N 0.6493(3) 0.15157(14) 0.85786(8) 0.0492(12) Uani 1 1 d . . . N66 N 0.7379(3) 0.27724(14) 0.85966(7) 0.0450(11) Uani 1 1 d . . . C67 C 0.7736(4) 0.33790(19) 0.86483(9) 0.0435(14) Uani 1 1 d . . . C68 C 0.7345(4) 0.37506(17) 0.88739(9) 0.0410(14) Uani 1 1 d . . . C69 C 0.6598(4) 0.35766(16) 0.90960(9) 0.0365(13) Uani 1 1 d . . . C70 C 0.6095(4) 0.39589(18) 0.93133(10) 0.0502(15) Uani 1 1 d . . . H70 H 0.6180 0.4388 0.9324 0.060 Uiso 1 1 calc R . . C71 C 0.5484(4) 0.36177(19) 0.94999(11) 0.0603(16) Uani 1 1 d . . . H71 H 0.5096 0.3755 0.9665 0.072 Uiso 1 1 calc R . . C72 C 0.5551(4) 0.29829(19) 0.93901(10) 0.0438(14) Uani 1 1 d . . . C73 C 0.5076(4) 0.2444(2) 0.95288(10) 0.0479(15) Uani 1 1 d . . . C74 C 0.5118(5) 0.18399(18) 0.94233(10) 0.0540(16) Uani 1 1 d . . . C75 C 0.4558(5) 0.13234(19) 0.95585(10) 0.0684(17) Uani 1 1 d . . . H75 H 0.4196 0.1323 0.9739 0.082 Uiso 1 1 calc R . . C76 C 0.4658(4) 0.08182(19) 0.93682(9) 0.0512(15) Uani 1 1 d . . . H76 H 0.4390 0.0415 0.9398 0.061 Uiso 1 1 calc R . . C77 C 0.5262(4) 0.10521(19) 0.91166(11) 0.0581(16) Uani 1 1 d . . . C78 C 0.5354(4) 0.07331(18) 0.88517(10) 0.0469(14) Uani 1 1 d . . . C79 C 0.5894(4) 0.09521(19) 0.85965(10) 0.0496(15) Uani 1 1 d . . . C80 C 0.5889(4) 0.0635(2) 0.83152(9) 0.0506(15) Uani 1 1 d . . . H80 H 0.5501 0.0260 0.8268 0.061 Uiso 1 1 calc R . . C81 C 0.6537(4) 0.09751(17) 0.81366(10) 0.0511(15) Uani 1 1 d . . . H81 H 0.6719 0.0876 0.7944 0.061 Uiso 1 1 calc R . . C82 C 0.6909(4) 0.15307(17) 0.82995(9) 0.0371(13) Uani 1 1 d . . . C83 C 0.7619(4) 0.20053(19) 0.81987(9) 0.0411(13) Uani 1 1 d . . . C84 C 0.7892(4) 0.25864(18) 0.83460(10) 0.0453(14) Uani 1 1 d . . . C85 C 0.8681(4) 0.30697(18) 0.82403(10) 0.0470(14) Uani 1 1 d . . . H85 H 0.9160 0.3050 0.8077 0.056 Uiso 1 1 calc R . . C86 C 0.8581(4) 0.35485(19) 0.84244(9) 0.0432(12) Uiso 1 1 d . . . H86 H 0.8983 0.3927 0.8412 0.052 Uiso 1 1 calc R . . C87 C 0.7689(4) 0.44244(17) 0.88641(9) 0.0353(13) Uani 1 1 d . . . C88 C 0.7343(4) 0.47822(17) 0.86145(10) 0.0471(15) Uani 1 1 d . . . H88 H 0.6880 0.4602 0.8456 0.056 Uiso 1 1 calc R . . C89 C 0.7674(4) 0.53971(18) 0.85979(9) 0.0421(14) Uani 1 1 d . . . H89 H 0.7402 0.5632 0.8434 0.051 Uiso 1 1 calc R . . C90 C 0.8402(4) 0.56650(17) 0.88225(9) 0.0356(13) Uani 1 1 d . . . C91 C 0.8770(4) 0.53241(18) 0.90729(9) 0.0454(14) Uani 1 1 d . . . H91 H 0.9249 0.5506 0.9228 0.055 Uiso 1 1 calc R . . C92 C 0.8411(4) 0.47013(18) 0.90902(10) 0.0460(15) Uani 1 1 d . . . H92 H 0.8664 0.4470 0.9257 0.055 Uiso 1 1 calc R . . C93 C 0.8841(4) 0.6334(2) 0.88025(9) 0.0453(14) Uani 1 1 d . . . O94 O 0.8340(2) 0.66620(11) 0.85960(6) 0.0402(9) Uani 1 1 d . . . O95 O 0.9690(3) 0.65304(12) 0.89812(6) 0.0475(9) Uani 1 1 d . . . C96 C 0.4413(4) 0.25667(18) 0.98060(9) 0.0452(14) Uani 1 1 d . . . C97 C 0.5001(4) 0.2468(2) 1.00793(10) 0.0599(16) Uani 1 1 d . . . H97 H 0.5817 0.2336 1.0097 0.072 Uiso 1 1 calc R . . C98 C 0.4354(4) 0.2571(2) 1.03327(11) 0.0608(17) Uani 1 1 d . . . H98 H 0.4739 0.2496 1.0519 0.073 Uiso 1 1 calc R . . C99 C 0.3146(4) 0.27820(19) 1.03087(9) 0.0448(14) Uani 1 1 d . . . C100 C 0.2578(4) 0.2886(2) 1.00294(10) 0.0617(17) Uani 1 1 d . . . H100 H 0.1771 0.3031 1.0009 0.074 Uiso 1 1 calc R . . C101 C 0.3224(4) 0.2770(2) 0.97806(11) 0.0620(17) Uani 1 1 d . . . H101 H 0.2837 0.2833 0.9593 0.074 Uiso 1 1 calc R . . C102 C 0.2513(4) 0.2919(2) 1.05840(10) 0.0513(15) Uani 1 1 d . . . O103 O 0.2988(3) 0.29124(15) 1.08271(6) 0.0642(11) Uani 1 1 d . . . O104 O 0.1319(3) 0.30981(14) 1.05252(7) 0.0678(11) Uani 1 1 d . . . H104 H 0.0967 0.3233 1.0702 0.081 Uiso 1 1 d R . . C105 C 0.4890(4) 0.00646(18) 0.88367(10) 0.0447(14) Uani 1 1 d . . . C106 C 0.5533(4) -0.03989(19) 0.89854(10) 0.0556(16) Uani 1 1 d . . . H106 H 0.6240 -0.0302 0.9104 0.067 Uiso 1 1 calc R . . C107 C 0.5136(4) -0.1030(2) 0.89608(10) 0.0579(14) Uiso 1 1 d . . . H107 H 0.5582 -0.1347 0.9058 0.070 Uiso 1 1 calc R . . C108 C 0.4097(4) -0.11484(18) 0.87934(10) 0.0441(14) Uani 1 1 d . . . C109 C 0.3420(5) -0.06955(18) 0.86348(12) 0.0664(19) Uani 1 1 d . . . H109 H 0.2714 -0.0795 0.8516 0.080 Uiso 1 1 calc R . . C110 C 0.3840(4) -0.0092(2) 0.86605(12) 0.0690(19) Uani 1 1 d . . . H110 H 0.3405 0.0220 0.8556 0.083 Uiso 1 1 calc R . . C111 C 0.3595(4) -0.18199(19) 0.87618(10) 0.0484(15) Uani 1 1 d . . . O112 O 0.4358(3) -0.22394(12) 0.88769(6) 0.0454(9) Uani 1 1 d . . . H112 H 0.3930 -0.2624 0.8876 0.055 Uiso 1 1 d R . . O113 O 0.2562(3) -0.19171(12) 0.86493(7) 0.0526(10) Uani 1 1 d . . . C114 C 0.8109(4) 0.19325(18) 0.78947(9) 0.0392(13) Uani 1 1 d . . . C115 C 0.7739(4) 0.23688(17) 0.76735(9) 0.0426(14) Uani 1 1 d . . . H115 H 0.7268 0.2711 0.7720 0.051 Uiso 1 1 calc R . . C116 C 0.8089(4) 0.22806(18) 0.73855(9) 0.0429(14) Uani 1 1 d . . . H116 H 0.7857 0.2568 0.7239 0.051 Uiso 1 1 calc R . . C117 C 0.8771(4) 0.17741(18) 0.73165(9) 0.0422(13) Uani 1 1 d . . . C118 C 0.9133(4) 0.13420(19) 0.75369(10) 0.0471(15) Uani 1 1 d . . . H118 H 0.9618 0.1004 0.7492 0.057 Uiso 1 1 calc R . . C119 C 0.8766(4) 0.14219(19) 0.78189(10) 0.0485(15) Uani 1 1 d . . . H119 H 0.8968 0.1122 0.7962 0.058 Uiso 1 1 calc R . . C120 C 0.9090(4) 0.1696(2) 0.70035(10) 0.0524(16) Uani 1 1 d . . . O121 O 0.8836(3) 0.20894(14) 0.68173(7) 0.0708(11) Uani 1 1 d . . . O122 O 0.9693(3) 0.11821(12) 0.69395(6) 0.0513(10) Uani 1 1 d . . . H122 H 0.9880 0.1261 0.6740 0.062 Uiso 1 1 d R . . ZN123 Zn 0.63163(5) 0.22471(2) 0.885532(12) 0.05261(18) Uani 1 1 d . . . O124 O 0.4514(3) 0.25609(17) 0.86091(9) 0.0884(14) Uani 1 1 d . . . NA125 Na -0.12678(15) 0.21613(7) 0.63108(4) 0.0452(5) Uani 1 1 d . . . NA126 Na 0.12328(15) 0.72647(7) 0.87765(4) 0.0457(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.050(2) 0.0241(19) 0.073(3) -0.0158(18) 0.0346(19) -0.0138(18) N2 0.055(2) 0.032(2) 0.044(2) -0.0057(17) 0.0162(19) -0.0046(18) N3 0.062(2) 0.027(2) 0.053(2) -0.0023(17) 0.0313(19) -0.0044(19) N4 0.054(2) 0.028(2) 0.057(2) -0.0030(17) 0.0334(19) -0.0048(18) C5 0.055(3) 0.021(2) 0.048(3) -0.010(2) 0.010(2) -0.017(2) C6 0.041(3) 0.031(2) 0.045(3) -0.009(2) 0.015(2) 0.002(2) C7 0.064(3) 0.029(3) 0.058(3) -0.007(2) 0.030(2) -0.012(2) C8 0.101(3) 0.028(3) 0.068(3) -0.011(2) 0.062(3) -0.016(3) C9 0.076(3) 0.037(3) 0.078(4) -0.008(3) 0.030(3) -0.017(3) C10 0.075(3) 0.020(2) 0.065(3) -0.012(2) 0.042(2) -0.024(2) C11 0.054(3) 0.005(2) 0.064(3) 0.001(2) 0.020(2) -0.004(2) C12 0.059(3) 0.014(2) 0.064(3) -0.009(2) 0.019(3) -0.004(2) C13 0.070(3) 0.024(2) 0.052(3) -0.007(2) 0.019(3) -0.012(2) C14 0.075(3) 0.023(2) 0.031(2) -0.012(2) 0.014(2) -0.004(2) C15 0.050(3) 0.034(3) 0.053(3) -0.005(2) 0.019(2) 0.001(2) C16 0.042(3) 0.037(3) 0.046(3) -0.004(2) 0.017(2) 0.003(2) C17 0.084(3) 0.013(2) 0.059(3) -0.006(2) 0.037(3) -0.001(2) C18 0.076(3) 0.032(3) 0.061(3) -0.018(2) 0.030(3) -0.011(3) C19 0.050(3) 0.028(3) 0.068(3) -0.005(2) 0.025(2) -0.026(2) C20 0.063(3) 0.009(2) 0.051(3) -0.0058(19) 0.024(2) -0.008(2) C21 0.028(2) 0.037(3) 0.064(3) -0.005(2) 0.019(2) -0.014(2) C22 0.050(3) 0.020(2) 0.054(3) -0.003(2) 0.009(2) -0.005(2) C23 0.054(3) 0.030(2) 0.051(3) -0.015(2) 0.017(2) -0.011(2) C24 0.052(3) 0.038(3) 0.047(3) -0.004(2) 0.017(2) -0.001(2) C25 0.040(3) 0.043(3) 0.044(3) 0.004(2) 0.007(2) -0.011(2) C26 0.041(3) 0.042(3) 0.075(3) 0.000(3) 0.024(3) 0.008(2) C27 0.046(3) 0.056(3) 0.057(3) 0.003(3) 0.025(2) 0.006(2) C28 0.042(3) 0.037(3) 0.049(3) -0.002(2) 0.019(2) -0.008(2) C29 0.054(3) 0.091(4) 0.061(3) -0.004(3) 0.035(3) 0.010(3) C30 0.056(3) 0.064(3) 0.067(4) 0.001(3) 0.008(3) 0.028(3) C31 0.043(3) 0.020(2) 0.057(3) 0.003(2) 0.011(2) 0.009(2) O32 0.0567(19) 0.0562(19) 0.0419(18) 0.0019(16) 0.0112(16) 0.0044(17) O33 0.062(2) 0.060(2) 0.053(2) -0.0021(16) 0.0201(17) 0.0163(17) C34 0.060(3) 0.035(3) 0.056(3) -0.008(2) 0.024(2) -0.013(2) C35 0.036(3) 0.039(3) 0.068(3) -0.012(2) 0.023(2) 0.006(2) C36 0.058(3) 0.010(2) 0.081(3) -0.014(2) 0.030(3) -0.017(2) C37 0.055(3) 0.022(2) 0.041(3) -0.009(2) 0.021(2) -0.017(2) C38 0.055(3) 0.036(3) 0.073(3) -0.019(2) 0.045(2) -0.010(2) C39 0.051(3) 0.025(3) 0.097(4) -0.021(3) 0.033(3) -0.006(2) C40 0.055(3) 0.045(3) 0.045(3) 0.005(2) 0.014(2) -0.011(2) O41 0.0563(19) 0.0442(18) 0.0445(18) -0.0086(15) 0.0240(16) -0.0166(16) O42 0.0558(17) 0.0216(15) 0.0460(17) -0.0086(13) 0.0283(14) -0.0068(14) C43 0.061(3) 0.038(3) 0.043(3) -0.017(2) 0.023(2) -0.015(2) C44 0.046(3) 0.049(3) 0.056(3) -0.007(2) 0.016(2) -0.002(2) C45 0.079(3) 0.023(2) 0.060(3) -0.009(2) 0.027(3) 0.002(3) C46 0.091(3) 0.034(3) 0.023(2) 0.012(2) 0.009(2) -0.015(3) C47 0.061(3) 0.041(3) 0.063(3) -0.017(2) 0.024(3) -0.006(3) C48 0.073(3) 0.038(3) 0.063(3) -0.010(3) 0.025(3) 0.004(3) C49 0.048(3) 0.045(3) 0.044(3) -0.008(2) 0.015(2) -0.020(2) O50 0.085(2) 0.0398(18) 0.048(2) -0.0059(16) 0.0234(18) -0.0048(18) O51 0.090(2) 0.058(2) 0.0419(19) -0.0047(16) 0.0308(17) 0.0200(19) C52 0.047(3) 0.023(2) 0.062(3) -0.008(2) 0.021(2) -0.024(2) C53 0.064(4) 0.011(3) 0.195(7) -0.011(3) -0.017(4) -0.010(3) C54 0.050(3) 0.040(3) 0.179(6) 0.012(4) -0.028(4) -0.006(3) C55 0.035(2) 0.031(3) 0.054(3) 0.006(2) 0.023(2) 0.006(2) C56 0.051(3) 0.034(3) 0.138(5) 0.007(3) -0.020(3) -0.029(3) C57 0.081(4) 0.041(3) 0.158(6) 0.028(3) -0.046(4) -0.021(3) C58 0.047(3) 0.008(2) 0.061(3) -0.005(2) 0.027(2) -0.009(2) O59 0.0470(19) 0.0285(17) 0.101(3) -0.0079(17) 0.0220(18) -0.0195(15) O60 0.062(2) 0.0157(16) 0.104(3) -0.0041(16) 0.0236(19) -0.0104(16) Zn61 0.0730(4) 0.0302(3) 0.0575(3) -0.0095(3) 0.0355(3) -0.0125(3) O62 0.072(2) 0.086(3) 0.101(3) -0.007(2) 0.009(2) 0.010(2) N63 0.033(2) 0.054(2) 0.057(2) 0.0004(19) 0.0275(18) -0.0046(18) N64 0.076(3) 0.023(2) 0.049(2) -0.0015(18) 0.019(2) -0.011(2) N65 0.073(2) 0.022(2) 0.056(2) -0.0012(18) 0.035(2) -0.0069(19) N66 0.060(2) 0.032(2) 0.046(2) -0.0062(18) 0.0295(19) -0.0035(19) C67 0.061(3) 0.041(3) 0.032(2) 0.001(2) 0.030(2) -0.003(2) C68 0.064(3) 0.021(2) 0.039(3) 0.001(2) 0.018(2) -0.018(2) C69 0.048(3) 0.005(2) 0.059(3) -0.003(2) 0.019(2) -0.015(2) C70 0.056(3) 0.015(2) 0.084(3) -0.013(2) 0.044(2) -0.018(2) C71 0.068(3) 0.037(3) 0.080(3) -0.027(3) 0.039(3) -0.017(3) C72 0.033(2) 0.040(3) 0.061(3) -0.013(2) 0.025(2) -0.009(2) C73 0.051(3) 0.053(3) 0.041(3) 0.003(2) 0.015(2) -0.009(3) C74 0.099(4) 0.011(2) 0.055(3) -0.005(2) 0.026(3) -0.010(3) C75 0.117(4) 0.031(3) 0.064(3) 0.003(2) 0.055(3) -0.024(3) C76 0.084(3) 0.031(3) 0.042(3) 0.003(2) 0.031(3) -0.015(3) C77 0.078(3) 0.031(3) 0.071(3) -0.005(2) 0.042(3) 0.000(3) C78 0.072(3) 0.022(2) 0.051(3) -0.014(2) 0.035(2) -0.021(2) C79 0.054(3) 0.039(3) 0.059(3) 0.001(2) 0.029(2) 0.002(2) C80 0.063(3) 0.059(3) 0.030(3) 0.005(2) 0.006(2) 0.005(3) C81 0.086(3) 0.025(3) 0.045(3) -0.005(2) 0.023(3) -0.006(3) C82 0.041(3) 0.025(2) 0.047(3) 0.002(2) 0.014(2) 0.005(2) C83 0.051(3) 0.038(3) 0.037(3) -0.001(2) 0.024(2) 0.007(2) C84 0.059(3) 0.032(3) 0.046(3) -0.011(2) 0.015(2) -0.007(2) C85 0.054(3) 0.030(3) 0.061(3) -0.004(2) 0.035(2) -0.012(2) C87 0.032(2) 0.033(3) 0.043(3) -0.001(2) 0.017(2) -0.003(2) C88 0.065(3) 0.027(3) 0.051(3) -0.016(2) 0.023(3) -0.003(2) C89 0.058(3) 0.029(3) 0.041(3) 0.005(2) 0.012(2) -0.001(2) C90 0.048(3) 0.023(2) 0.040(2) -0.0056(19) 0.032(2) -0.008(2) C91 0.058(3) 0.037(3) 0.044(3) -0.012(2) 0.020(2) 0.000(2) C92 0.054(3) 0.034(3) 0.051(3) 0.007(2) 0.014(2) -0.003(2) C93 0.038(3) 0.057(3) 0.044(3) 0.011(2) 0.027(2) -0.003(2) O94 0.0473(17) 0.0227(15) 0.0534(18) -0.0015(14) 0.0236(15) -0.0079(14) O95 0.0537(19) 0.0379(17) 0.0533(19) -0.0193(15) 0.0225(16) -0.0135(15) C96 0.069(3) 0.035(3) 0.035(3) -0.002(2) 0.026(2) -0.004(2) C97 0.061(3) 0.068(3) 0.055(3) -0.007(3) 0.041(2) 0.007(3) C98 0.039(3) 0.088(4) 0.055(3) 0.008(3) 0.002(3) -0.006(3) C99 0.055(3) 0.046(3) 0.035(3) -0.008(2) 0.015(2) -0.008(2) C100 0.044(3) 0.082(4) 0.063(3) -0.001(3) 0.026(3) -0.001(3) C101 0.057(3) 0.079(4) 0.053(3) -0.004(3) 0.023(3) -0.003(3) C102 0.055(3) 0.057(3) 0.045(3) -0.002(2) 0.024(2) 0.003(3) O103 0.067(2) 0.092(2) 0.0350(19) -0.0111(18) 0.0130(17) 0.0119(19) O104 0.068(2) 0.087(2) 0.053(2) -0.0204(18) 0.0350(17) 0.002(2) C105 0.060(3) 0.032(3) 0.043(3) -0.001(2) 0.014(2) 0.015(2) C106 0.070(3) 0.041(3) 0.057(3) 0.002(2) 0.009(3) -0.016(3) C108 0.038(3) 0.030(3) 0.067(3) 0.003(2) 0.017(2) 0.010(2) C109 0.068(4) 0.016(3) 0.114(5) 0.002(3) -0.001(3) 0.000(3) C110 0.062(4) 0.053(3) 0.093(4) 0.023(3) 0.008(3) 0.010(3) C111 0.040(3) 0.045(3) 0.061(3) 0.012(2) 0.008(2) -0.001(2) O112 0.0519(18) 0.0241(16) 0.061(2) 0.0018(15) 0.0124(16) -0.0025(15) O113 0.054(2) 0.0365(18) 0.069(2) 0.0019(16) 0.0151(18) -0.0085(16) C114 0.045(3) 0.025(2) 0.050(3) -0.002(2) 0.017(2) -0.007(2) C115 0.064(3) 0.018(2) 0.049(3) -0.013(2) 0.025(2) -0.005(2) C116 0.053(3) 0.033(3) 0.044(3) 0.005(2) 0.007(2) -0.008(2) C117 0.049(3) 0.034(3) 0.046(3) -0.001(2) 0.027(2) 0.000(2) C118 0.056(3) 0.033(3) 0.054(3) 0.006(2) 0.015(3) -0.002(2) C119 0.066(3) 0.040(3) 0.042(3) 0.011(2) 0.017(3) 0.005(3) C120 0.055(3) 0.068(3) 0.035(3) 0.005(2) 0.004(2) -0.008(3) O121 0.100(2) 0.079(2) 0.0359(18) 0.0000(17) 0.0270(18) 0.039(2) O122 0.073(2) 0.0338(17) 0.0505(19) 0.0030(15) 0.0309(16) 0.0234(16) ZN123 0.0749(4) 0.0304(3) 0.0566(3) -0.0073(3) 0.0350(3) -0.0115(3) O124 0.069(2) 0.101(3) 0.095(3) -0.003(2) 0.010(2) 0.000(2) NA125 0.0555(11) 0.0309(10) 0.0517(11) 0.0072(8) 0.0230(9) 0.0133(9) NA126 0.0558(11) 0.0338(10) 0.0494(11) -0.0057(8) 0.0178(9) -0.0098(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C10 1.363(5) . ? N1 C7 1.374(5) . ? N1 Zn61 2.050(3) . ? N2 C15 1.363(5) . ? N2 C12 1.372(5) . ? N2 Zn61 2.044(3) . ? N3 C17 1.353(5) . ? N3 C20 1.385(5) . ? N3 Zn61 2.049(3) . ? N4 C5 1.337(5) . ? N4 C22 1.378(5) . ? N4 Zn61 2.052(3) . ? C5 C6 1.395(5) . ? C5 C24 1.428(5) . ? C6 C7 1.404(5) . ? C6 C25 1.524(6) . ? C7 C8 1.404(6) . ? C8 C9 1.335(6) . ? C8 H8 0.9300 . ? C9 C10 1.427(6) . ? C9 H9 0.9300 . ? C10 C11 1.403(6) . ? C11 C12 1.395(6) . ? C11 C34 1.515(5) . ? C12 C13 1.434(6) . ? C13 C14 1.331(6) . ? C13 H13 0.9300 . ? C14 C15 1.447(5) . ? C14 H14 0.9300 . ? C15 C16 1.419(6) . ? C16 C17 1.392(5) . ? C16 C43 1.482(6) . ? C17 C18 1.435(6) . ? C18 C19 1.341(6) . ? C18 H18 0.9300 . ? C19 C20 1.436(6) . ? C19 H19 0.9300 . ? C20 C21 1.398(6) . ? C21 C22 1.420(6) . ? C21 C52 1.465(5) . ? C22 C23 1.443(6) . ? C23 C24 1.354(6) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.369(6) . ? C25 C26 1.386(6) . ? C26 C27 1.403(6) . ? C26 H26 0.9300 . ? C27 C28 1.349(6) . ? C27 H27 0.9300 . ? C28 C29 1.384(6) . ? C28 C31 1.500(6) . ? C29 C30 1.396(6) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 O32 1.181(5) . ? C31 O33 1.321(5) . ? O32 NA126 2.270(3) 2_546 ? O33 H33 0.9506 . ? C34 C35 1.408(6) . ? C34 C39 1.419(6) . ? C35 C36 1.371(5) . ? C35 H35 0.9300 . ? C36 C37 1.375(6) . ? C36 H36 0.9300 . ? C37 C38 1.386(5) . ? C37 C40 1.507(5) . ? C38 C39 1.342(5) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C40 O41 1.253(5) . ? C40 O42 1.285(5) . ? O41 NA125 2.311(3) 2_556 ? O42 NA126 2.468(3) . ? C43 C48 1.376(6) . ? C43 C44 1.424(6) . ? C44 C45 1.390(6) . ? C44 H44 0.9300 . ? C45 C46 1.383(6) . ? C45 H45 0.9300 . ? C46 C47 1.387(6) . ? C46 C49 1.489(6) . ? C47 C48 1.365(6) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 O50 1.204(5) . ? C49 O51 1.356(5) . ? O50 NA126 2.294(3) 3_567 ? O51 H51 0.9481 . ? C52 C57 1.337(6) . ? C52 C53 1.358(6) . ? C53 C54 1.382(6) . ? C53 H53 0.9300 . ? C54 C55 1.320(6) . ? C54 H54 0.9300 . ? C55 C56 1.344(6) . ? C55 C58 1.493(5) . ? C56 C57 1.396(6) . ? C56 H56 0.9300 . ? C57 H57 0.9300 . ? C58 O59 1.182(4) . ? C58 O60 1.299(4) . ? O59 NA125 2.294(3) 2_446 ? O60 NA126 2.422(3) 1_545 ? O60 H60 0.9496 . ? Zn61 O62 2.296(4) . ? N63 C72 1.355(5) . ? N63 C69 1.384(5) . ? N63 ZN123 2.059(3) . ? N64 C74 1.372(6) . ? N64 C77 1.394(5) . ? N64 ZN123 2.047(3) . ? N65 C82 1.368(5) . ? N65 C79 1.384(5) . ? N65 ZN123 2.029(3) . ? N66 C84 1.356(5) . ? N66 C67 1.380(5) . ? N66 ZN123 2.040(3) . ? C67 C68 1.385(6) . ? C67 C86 1.457(6) . ? C68 C69 1.384(6) . ? C68 C87 1.501(5) . ? C69 C70 1.419(6) . ? C70 C71 1.329(6) . ? C70 H70 0.9300 . ? C71 C72 1.459(6) . ? C71 H71 0.9300 . ? C72 C73 1.432(6) . ? C73 C74 1.389(6) . ? C73 C96 1.510(6) . ? C74 C75 1.426(6) . ? C75 C76 1.396(6) . ? C75 H75 0.9300 . ? C76 C77 1.441(6) . ? C76 H76 0.9300 . ? C77 C78 1.389(6) . ? C78 C79 1.410(6) . ? C78 C105 1.527(6) . ? C79 C80 1.442(6) . ? C80 C81 1.327(6) . ? C80 H80 0.9300 . ? C81 C82 1.449(5) . ? C81 H81 0.9300 . ? C82 C83 1.378(5) . ? C83 C84 1.440(6) . ? C83 C114 1.514(6) . ? C84 C85 1.451(6) . ? C85 C86 1.335(6) . ? C85 H85 0.9300 . ? C86 H86 0.9300 . ? C87 C92 1.381(6) . ? C87 C88 1.397(6) . ? C88 C89 1.377(5) . ? C88 H88 0.9300 . ? C89 C90 1.372(5) . ? C89 H89 0.9300 . ? C90 C91 1.385(5) . ? C90 C93 1.523(6) . ? C91 C92 1.402(5) . ? C91 H91 0.9300 . ? C92 H92 0.9300 . ? C93 O95 1.258(5) . ? C93 O94 1.264(5) . ? O94 NA125 2.555(3) 2_556 ? O95 NA126 2.526(3) 1_655 ? C96 C101 1.362(6) . ? C96 C97 1.368(6) . ? C97 C98 1.400(6) . ? C97 H97 0.9300 . ? C98 C99 1.386(6) . ? C98 H98 0.9300 . ? C99 C100 1.385(6) . ? C99 C102 1.491(6) . ? C100 C101 1.386(6) . ? C100 H100 0.9300 . ? C101 H101 0.9300 . ? C102 O103 1.181(5) . ? C102 O104 1.362(5) . ? O103 NA125 2.283(3) 4_666 ? O104 H104 0.9518 . ? C105 C106 1.370(6) . ? C105 C110 1.388(6) . ? C106 C107 1.430(6) . ? C106 H106 0.9300 . ? C107 C108 1.340(6) . ? C107 H107 0.9300 . ? C108 C109 1.392(6) . ? C108 C111 1.550(6) . ? C109 C110 1.382(6) . ? C109 H109 0.9300 . ? C110 H110 0.9300 . ? C111 O113 1.218(5) . ? C111 O112 1.310(5) . ? O112 NA125 2.633(3) 2_546 ? O112 H112 0.9503 . ? O113 NA126 2.375(3) 1_545 ? C114 C119 1.368(6) . ? C114 C115 1.411(6) . ? C115 C116 1.393(6) . ? C115 H115 0.9300 . ? C116 C117 1.368(5) . ? C116 H116 0.9300 . ? C117 C118 1.400(6) . ? C117 C120 1.488(6) . ? C118 C119 1.371(6) . ? C118 H118 0.9300 . ? C119 H119 0.9300 . ? C120 O121 1.213(5) . ? C120 O122 1.329(5) . ? O121 NA125 2.288(3) 1_655 ? O122 H122 0.9500 . ? ZN123 O124 2.288(4) . ? NA125 O103 2.284(3) 4_565 ? NA125 O121 2.288(3) 1_455 ? NA125 O59 2.294(3) 2_456 ? NA125 O41 2.311(3) 2_546 ? NA125 O94 2.555(3) 2_546 ? NA125 O112 2.633(3) 2_556 ? NA126 O32 2.270(3) 2_556 ? NA126 O50 2.294(3) 3_567 ? NA126 O113 2.375(3) 1_565 ? NA126 O60 2.422(3) 1_565 ? NA126 O95 2.526(3) 1_455 ? 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 C10 N1 C7 106.2(3) . . ? C10 N1 Zn61 126.6(3) . . ? C7 N1 Zn61 127.1(3) . . ? C15 N2 C12 107.7(3) . . ? C15 N2 Zn61 125.3(3) . . ? C12 N2 Zn61 125.3(3) . . ? C17 N3 C20 107.4(3) . . ? C17 N3 Zn61 126.5(3) . . ? C20 N3 Zn61 125.8(3) . . ? C5 N4 C22 107.2(3) . . ? C5 N4 Zn61 127.4(3) . . ? C22 N4 Zn61 125.1(3) . . ? N4 C5 C6 125.6(4) . . ? N4 C5 C24 110.5(3) . . ? C6 C5 C24 123.7(4) . . ? C5 C6 C7 125.8(4) . . ? C5 C6 C25 118.6(3) . . ? C7 C6 C25 115.6(4) . . ? N1 C7 C6 124.4(4) . . ? N1 C7 C8 109.3(3) . . ? C6 C7 C8 126.0(4) . . ? C9 C8 C7 108.2(4) . . ? C9 C8 H8 125.9 . . ? C7 C8 H8 125.9 . . ? C8 C9 C10 107.0(4) . . ? C8 C9 H9 126.5 . . ? C10 C9 H9 126.5 . . ? N1 C10 C11 125.0(4) . . ? N1 C10 C9 109.3(4) . . ? C11 C10 C9 125.5(4) . . ? C12 C11 C10 125.6(4) . . ? C12 C11 C34 117.2(4) . . ? C10 C11 C34 117.3(4) . . ? N2 C12 C11 125.8(4) . . ? N2 C12 C13 108.2(4) . . ? C11 C12 C13 126.0(4) . . ? C14 C13 C12 108.3(4) . . ? C14 C13 H13 125.8 . . ? C12 C13 H13 125.8 . . ? C13 C14 C15 107.1(4) . . ? C13 C14 H14 126.4 . . ? C15 C14 H14 126.4 . . ? N2 C15 C16 126.3(4) . . ? N2 C15 C14 108.5(4) . . ? C16 C15 C14 125.1(4) . . ? C17 C16 C15 124.1(4) . . ? C17 C16 C43 119.0(4) . . ? C15 C16 C43 116.8(4) . . ? N3 C17 C16 126.5(4) . . ? N3 C17 C18 108.8(3) . . ? C16 C17 C18 124.6(4) . . ? C19 C18 C17 108.1(4) . . ? C19 C18 H18 126.0 . . ? C17 C18 H18 126.0 . . ? C18 C19 C20 107.0(4) . . ? C18 C19 H19 126.5 . . ? C20 C19 H19 126.5 . . ? N3 C20 C21 126.3(4) . . ? N3 C20 C19 108.5(3) . . ? C21 C20 C19 125.2(4) . . ? C20 C21 C22 124.8(4) . . ? C20 C21 C52 117.8(4) . . ? C22 C21 C52 117.3(4) . . ? N4 C22 C21 126.5(4) . . ? N4 C22 C23 108.6(4) . . ? C21 C22 C23 124.6(4) . . ? C24 C23 C22 106.7(4) . . ? C24 C23 H23 126.7 . . ? C22 C23 H23 126.7 . . ? C23 C24 C5 107.0(4) . . ? C23 C24 H24 126.5 . . ? C5 C24 H24 126.5 . . ? C30 C25 C26 117.8(4) . . ? C30 C25 C6 121.6(4) . . ? C26 C25 C6 120.5(4) . . ? C25 C26 C27 120.7(4) . . ? C25 C26 H26 119.6 . . ? C27 C26 H26 119.6 . . ? C28 C27 C26 120.3(4) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C27 C28 C29 120.2(4) . . ? C27 C28 C31 119.8(4) . . ? C29 C28 C31 120.0(4) . . ? C28 C29 C30 119.1(4) . . ? C28 C29 H29 120.5 . . ? C30 C29 H29 120.5 . . ? C25 C30 C29 121.9(4) . . ? C25 C30 H30 119.0 . . ? C29 C30 H30 119.0 . . ? O32 C31 O33 125.2(4) . . ? O32 C31 C28 121.5(4) . . ? O33 C31 C28 113.2(4) . . ? C31 O32 NA126 152.3(3) . 2_546 ? C31 O33 H33 105.7 . . ? C35 C34 C39 118.2(4) . . ? C35 C34 C11 121.5(4) . . ? C39 C34 C11 120.3(4) . . ? C36 C35 C34 120.5(4) . . ? C36 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C35 C36 C37 119.9(4) . . ? C35 C36 H36 120.0 . . ? C37 C36 H36 120.0 . . ? C36 C37 C38 120.1(4) . . ? C36 C37 C40 119.7(4) . . ? C38 C37 C40 120.2(4) . . ? C39 C38 C37 121.3(4) . . ? C39 C38 H38 119.4 . . ? C37 C38 H38 119.4 . . ? C38 C39 C34 119.9(4) . . ? C38 C39 H39 120.1 . . ? C34 C39 H39 120.1 . . ? O41 C40 O42 122.1(4) . . ? O41 C40 C37 119.0(4) . . ? O42 C40 C37 118.5(4) . . ? C40 O41 NA125 135.1(3) . 2_556 ? C40 O42 NA126 134.3(3) . . ? C48 C43 C44 118.5(4) . . ? C48 C43 C16 122.5(4) . . ? C44 C43 C16 118.9(4) . . ? C45 C44 C43 120.3(4) . . ? C45 C44 H44 119.9 . . ? C43 C44 H44 119.9 . . ? C46 C45 C44 119.4(4) . . ? C46 C45 H45 120.3 . . ? C44 C45 H45 120.3 . . ? C45 C46 C47 119.8(4) . . ? C45 C46 C49 118.8(4) . . ? C47 C46 C49 121.3(4) . . ? C48 C47 C46 121.2(4) . . ? C48 C47 H47 119.4 . . ? C46 C47 H47 119.4 . . ? C47 C48 C43 120.8(4) . . ? C47 C48 H48 119.6 . . ? C43 C48 H48 119.6 . . ? O50 C49 O51 123.3(4) . . ? O50 C49 C46 123.0(4) . . ? O51 C49 C46 113.7(4) . . ? C49 O50 NA126 126.6(3) . 3_567 ? C49 O51 H51 104.5 . . ? C57 C52 C53 115.6(4) . . ? C57 C52 C21 120.3(4) . . ? C53 C52 C21 124.1(4) . . ? C52 C53 C54 120.5(5) . . ? C52 C53 H53 119.7 . . ? C54 C53 H53 119.7 . . ? C55 C54 C53 123.3(5) . . ? C55 C54 H54 118.3 . . ? C53 C54 H54 118.3 . . ? C54 C55 C56 117.4(4) . . ? C54 C55 C58 127.8(4) . . ? C56 C55 C58 114.8(4) . . ? C55 C56 C57 119.3(5) . . ? C55 C56 H56 120.3 . . ? C57 C56 H56 120.3 . . ? C52 C57 C56 123.7(5) . . ? C52 C57 H57 118.2 . . ? C56 C57 H57 118.2 . . ? O59 C58 O60 124.0(3) . . ? O59 C58 C55 123.9(4) . . ? O60 C58 C55 112.1(3) . . ? C58 O59 NA125 131.8(3) . 2_446 ? C58 O60 NA126 161.2(3) . 1_545 ? C58 O60 H60 110.5 . . ? NA126 O60 H60 87.3 1_545 . ? N2 Zn61 N3 89.78(13) . . ? N2 Zn61 N1 89.89(13) . . ? N3 Zn61 N1 170.92(14) . . ? N2 Zn61 N4 176.15(13) . . ? N3 Zn61 N4 90.85(13) . . ? N1 Zn61 N4 88.89(13) . . ? N2 Zn61 O62 92.68(13) . . ? N3 Zn61 O62 92.38(13) . . ? N1 Zn61 O62 96.70(13) . . ? N4 Zn61 O62 91.09(13) . . ? C72 N63 C69 107.8(3) . . ? C72 N63 ZN123 125.4(3) . . ? C69 N63 ZN123 125.3(3) . . ? C74 N64 C77 105.7(3) . . ? C74 N64 ZN123 127.6(3) . . ? C77 N64 ZN123 126.5(3) . . ? C82 N65 C79 105.1(3) . . ? C82 N65 ZN123 126.9(3) . . ? C79 N65 ZN123 125.6(3) . . ? C84 N66 C67 107.2(3) . . ? C84 N66 ZN123 126.4(3) . . ? C67 N66 ZN123 126.4(3) . . ? N66 C67 C68 125.2(4) . . ? N66 C67 C86 107.7(3) . . ? C68 C67 C86 127.2(4) . . ? C69 C68 C67 126.9(4) . . ? C69 C68 C87 116.3(3) . . ? C67 C68 C87 116.7(4) . . ? C68 C69 N63 124.8(4) . . ? C68 C69 C70 128.0(3) . . ? N63 C69 C70 107.2(3) . . ? C71 C70 C69 110.4(4) . . ? C71 C70 H70 124.8 . . ? C69 C70 H70 124.8 . . ? C70 C71 C72 105.4(4) . . ? C70 C71 H71 127.3 . . ? C72 C71 H71 127.3 . . ? N63 C72 C73 124.9(4) . . ? N63 C72 C71 109.1(4) . . ? C73 C72 C71 125.8(4) . . ? C74 C73 C72 126.2(4) . . ? C74 C73 C96 118.5(4) . . ? C72 C73 C96 115.2(4) . . ? N64 C74 C73 124.2(4) . . ? N64 C74 C75 111.1(4) . . ? C73 C74 C75 124.1(4) . . ? C76 C75 C74 107.0(4) . . ? C76 C75 H75 126.5 . . ? C74 C75 H75 126.5 . . ? C75 C76 C77 105.7(4) . . ? C75 C76 H76 127.2 . . ? C77 C76 H76 127.1 . . ? C78 C77 N64 124.1(4) . . ? C78 C77 C76 124.7(4) . . ? N64 C77 C76 110.5(4) . . ? C77 C78 C79 126.6(4) . . ? C77 C78 C105 117.6(4) . . ? C79 C78 C105 115.7(4) . . ? N65 C79 C78 124.4(4) . . ? N65 C79 C80 109.8(4) . . ? C78 C79 C80 125.8(4) . . ? C81 C80 C79 107.6(4) . . ? C81 C80 H80 126.2 . . ? C79 C80 H80 126.2 . . ? C80 C81 C82 106.8(4) . . ? C80 C81 H81 126.6 . . ? C82 C81 H81 126.6 . . ? N65 C82 C83 123.3(4) . . ? N65 C82 C81 110.5(3) . . ? C83 C82 C81 126.1(4) . . ? C82 C83 C84 126.6(4) . . ? C82 C83 C114 117.5(4) . . ? C84 C83 C114 115.8(4) . . ? N66 C84 C83 124.0(4) . . ? N66 C84 C85 110.3(3) . . ? C83 C84 C85 125.5(4) . . ? C86 C85 C84 106.0(4) . . ? C86 C85 H85 127.0 . . ? C84 C85 H85 127.0 . . ? C85 C86 C67 108.7(4) . . ? C85 C86 H86 125.7 . . ? C67 C86 H86 125.7 . . ? C92 C87 C88 117.8(4) . . ? C92 C87 C68 121.8(4) . . ? C88 C87 C68 120.3(4) . . ? C89 C88 C87 121.2(4) . . ? C89 C88 H88 119.4 . . ? C87 C88 H88 119.4 . . ? C90 C89 C88 120.3(4) . . ? C90 C89 H89 119.8 . . ? C88 C89 H89 119.8 . . ? C89 C90 C91 120.0(4) . . ? C89 C90 C93 121.5(4) . . ? C91 C90 C93 118.5(4) . . ? C90 C91 C92 119.2(4) . . ? C90 C91 H91 120.4 . . ? C92 C91 H91 120.4 . . ? C87 C92 C91 121.3(4) . . ? C87 C92 H92 119.4 . . ? C91 C92 H92 119.4 . . ? O95 C93 O94 123.1(4) . . ? O95 C93 C90 120.0(4) . . ? O94 C93 C90 116.9(4) . . ? C93 O94 NA125 117.0(3) . 2_556 ? C93 O95 NA126 116.9(3) . 1_655 ? C101 C96 C97 120.6(4) . . ? C101 C96 C73 119.3(4) . . ? C97 C96 C73 120.1(4) . . ? C96 C97 C98 118.9(4) . . ? C96 C97 H97 120.5 . . ? C98 C97 H97 120.5 . . ? C99 C98 C97 120.8(4) . . ? C99 C98 H98 119.6 . . ? C97 C98 H98 119.6 . . ? C100 C99 C98 119.1(4) . . ? C100 C99 C102 121.7(4) . . ? C98 C99 C102 119.2(4) . . ? C99 C100 C101 119.4(4) . . ? C99 C100 H100 120.3 . . ? C101 C100 H100 120.3 . . ? C96 C101 C100 121.2(4) . . ? C96 C101 H101 119.4 . . ? C100 C101 H101 119.4 . . ? O103 C102 O104 122.3(4) . . ? O103 C102 C99 125.1(4) . . ? O104 C102 C99 112.4(4) . . ? C102 O103 NA125 173.9(3) . 4_666 ? C102 O104 H104 110.8 . . ? C106 C105 C110 118.5(4) . . ? C106 C105 C78 120.7(4) . . ? C110 C105 C78 120.7(4) . . ? C105 C106 C107 121.0(4) . . ? C105 C106 H106 119.5 . . ? C107 C106 H106 119.5 . . ? C108 C107 C106 117.6(4) . . ? C108 C107 H107 121.2 . . ? C106 C107 H107 121.2 . . ? C107 C108 C109 123.6(4) . . ? C107 C108 C111 120.5(4) . . ? C109 C108 C111 115.9(4) . . ? C110 C109 C108 117.2(5) . . ? C110 C109 H109 121.4 . . ? C108 C109 H109 121.4 . . ? C109 C110 C105 122.0(4) . . ? C109 C110 H110 119.0 . . ? C105 C110 H110 119.0 . . ? O113 C111 O112 125.9(4) . . ? O113 C111 C108 120.5(4) . . ? O112 C111 C108 113.5(4) . . ? C111 O112 NA125 134.6(3) . 2_546 ? C111 O112 H112 107.7 . . ? NA125 O112 H112 88.1 2_546 . ? C111 O113 NA126 125.8(3) . 1_545 ? C119 C114 C115 119.2(4) . . ? C119 C114 C83 122.1(4) . . ? C115 C114 C83 118.2(4) . . ? C116 C115 C114 119.2(4) . . ? C116 C115 H115 120.4 . . ? C114 C115 H115 120.4 . . ? C117 C116 C115 120.5(4) . . ? C117 C116 H116 119.7 . . ? C115 C116 H116 119.7 . . ? C116 C117 C118 120.0(4) . . ? C116 C117 C120 118.1(4) . . ? C118 C117 C120 121.9(4) . . ? C119 C118 C117 119.5(4) . . ? C119 C118 H118 120.3 . . ? C117 C118 H118 120.3 . . ? C114 C119 C118 121.5(4) . . ? C114 C119 H119 119.2 . . ? C118 C119 H119 119.2 . . ? O121 C120 O122 121.7(4) . . ? O121 C120 C117 121.5(4) . . ? O122 C120 C117 116.8(4) . . ? C120 O121 NA125 137.2(3) . 1_655 ? C120 O122 H122 101.3 . . ? N65 ZN123 N66 89.89(13) . . ? N65 ZN123 N64 90.08(13) . . ? N66 ZN123 N64 169.35(14) . . ? N65 ZN123 N63 176.96(14) . . ? N66 ZN123 N63 89.92(13) . . ? N64 ZN123 N63 89.55(13) . . ? N65 ZN123 O124 92.53(14) . . ? N66 ZN123 O124 93.24(13) . . ? N64 ZN123 O124 97.40(14) . . ? N63 ZN123 O124 90.51(13) . . ? O103 NA125 O121 160.43(14) 4_565 1_455 ? O103 NA125 O59 90.56(13) 4_565 2_456 ? O121 NA125 O59 86.92(13) 1_455 2_456 ? O103 NA125 O41 105.79(12) 4_565 2_546 ? O121 NA125 O41 80.62(11) 1_455 2_546 ? O59 NA125 O41 161.28(13) 2_456 2_546 ? O103 NA125 O94 82.48(11) 4_565 2_546 ? O121 NA125 O94 77.96(12) 1_455 2_546 ? O59 NA125 O94 83.63(10) 2_456 2_546 ? O41 NA125 O94 107.11(10) 2_546 2_546 ? O103 NA125 O112 87.84(11) 4_565 2_556 ? O121 NA125 O112 111.61(12) 1_455 2_556 ? O59 NA125 O112 91.48(10) 2_456 2_556 ? O41 NA125 O112 80.33(10) 2_546 2_556 ? O94 NA125 O112 169.08(11) 2_546 2_556 ? O32 NA126 O50 168.93(13) 2_556 3_567 ? O32 NA126 O113 97.82(12) 2_556 1_565 ? O50 NA126 O113 88.12(12) 3_567 1_565 ? O32 NA126 O60 87.40(12) 2_556 1_565 ? O50 NA126 O60 100.88(12) 3_567 1_565 ? O113 NA126 O60 99.49(11) 1_565 1_565 ? O32 NA126 O42 90.48(11) 2_556 . ? O50 NA126 O42 80.94(11) 3_567 . ? O113 NA126 O42 82.99(10) 1_565 . ? O60 NA126 O42 176.94(11) 1_565 . ? O32 NA126 O95 91.18(11) 2_556 1_455 ? O50 NA126 O95 83.88(11) 3_567 1_455 ? O113 NA126 O95 169.60(12) 1_565 1_455 ? O60 NA126 O95 75.62(10) 1_565 1_455 ? O42 NA126 O95 102.23(10) . 1_455 ? _diffrn_measured_fraction_theta_max 0.917 _diffrn_reflns_theta_full 23.60 _diffrn_measured_fraction_theta_full 0.917 _refine_diff_density_max 1.074 _refine_diff_density_min -0.554 _refine_diff_density_rms 0.087 #===END=============================================================== data_Compound-IV _database_code_CSD 162146 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C142 H145 N10 Na5 O38 Zn2' _chemical_formula_weight 2845.38 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' 'O' 'O' 0.0106 0.0060 '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' 'Zn' 'Zn' 0.2839 1.4301 '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' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 30.7150(5) _cell_length_b 13.7960(3) _cell_length_c 33.5550(8) _cell_angle_alpha 90.00 _cell_angle_beta 92.7990(6) _cell_angle_gamma 90.00 _cell_volume 14201.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 20015 _cell_measurement_theta_min 1.48 _cell_measurement_theta_max 23.25 _exptl_crystal_description 'prisms' _exptl_crystal_colour 'dark blue' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.331 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5944 _exptl_absorpt_coefficient_mu 0.435 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '0.8 deg. Phi & Omega scans' _diffrn_detector_area_resol_mean '56 microns' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20015 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1215 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 23.25 _reflns_number_total 20015 _reflns_number_gt 10227 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect, Nonius B.V.' _computing_cell_refinement 'Denzo' _computing_data_reduction 'Denzo' _computing_structure_solution 'SIR-92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20015 _refine_ls_number_parameters 1546 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1494 _refine_ls_R_factor_gt 0.0821 _refine_ls_wR_factor_ref 0.2348 _refine_ls_wR_factor_gt 0.2048 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _refine_ls_shift/su_max 0.867 _refine_ls_shift/su_mean 0.128 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.01261(10) 0.1983(2) 0.09308(9) 0.0337(9) Uani 1 1 d . . . N2 N 0.06803(10) 0.2353(2) 0.02712(9) 0.0301(9) Uani 1 1 d . . . N3 N 0.00372(10) 0.1447(2) -0.02715(9) 0.0326(9) Uani 1 1 d . . . N4 N -0.05263(10) 0.11239(19) 0.03889(9) 0.0286(9) Uani 1 1 d . . . C5 C -0.07486(12) 0.1085(2) 0.07265(11) 0.0270(10) Uani 1 1 d . . . C6 C -0.05956(13) 0.1382(3) 0.11021(12) 0.0360(12) Uani 1 1 d . . . C7 C -0.01805(13) 0.1783(3) 0.11976(12) 0.0369(12) Uani 1 1 d . . . C8 C -0.00284(14) 0.2063(3) 0.15929(13) 0.0505(14) Uani 1 1 d . . . H8 H -0.0177 0.1987 0.1826 0.061 Uiso 1 1 calc R . . C9 C 0.03715(14) 0.2459(3) 0.15615(13) 0.0537(14) Uani 1 1 d . . . H9 H 0.0549 0.2713 0.1768 0.064 Uiso 1 1 calc R . . C10 C 0.04729(13) 0.2412(3) 0.11346(12) 0.0395(12) Uani 1 1 d . . . C11 C 0.08490(13) 0.2781(3) 0.09775(12) 0.0349(11) Uani 1 1 d . . . C12 C 0.09480(12) 0.2749(2) 0.05759(12) 0.0316(11) Uani 1 1 d . . . C13 C 0.13427(13) 0.3062(3) 0.04151(12) 0.0395(12) Uani 1 1 d . . . H13 H 0.1574 0.3358 0.0556 0.047 Uiso 1 1 calc R . . C14 C 0.13236(13) 0.2853(2) 0.00163(12) 0.0333(11) Uani 1 1 d . . . H14 H 0.1538 0.2978 -0.0163 0.040 Uiso 1 1 calc R . . C15 C 0.09106(12) 0.2405(2) -0.00706(11) 0.0246(10) Uani 1 1 d . . . C16 C 0.07618(12) 0.2073(2) -0.04462(12) 0.0294(11) Uani 1 1 d . . . C17 C 0.03551(12) 0.1599(3) -0.05317(12) 0.0337(11) Uani 1 1 d . . . C18 C 0.02167(13) 0.1200(3) -0.09190(12) 0.0382(12) Uani 1 1 d . . . H18 H 0.0375 0.1200 -0.1148 0.046 Uiso 1 1 calc R . . C19 C -0.01862(13) 0.0831(3) -0.08797(12) 0.0368(12) Uani 1 1 d . . . H19 H -0.0357 0.0522 -0.1078 0.044 Uiso 1 1 calc R . . C20 C -0.03024(12) 0.1000(2) -0.04803(12) 0.0292(11) Uani 1 1 d . . . C21 C -0.06980(12) 0.0751(2) -0.03212(11) 0.0296(11) Uani 1 1 d . . . C22 C -0.08007(13) 0.0796(2) 0.00816(12) 0.0328(11) Uani 1 1 d . . . C23 C -0.12108(13) 0.0529(3) 0.02406(12) 0.0390(12) Uani 1 1 d . . . H23 H -0.1451 0.0276 0.0097 0.047 Uiso 1 1 calc R . . C24 C -0.11833(13) 0.0712(3) 0.06335(12) 0.0413(12) Uani 1 1 d . . . H24 H -0.1401 0.0617 0.0812 0.050 Uiso 1 1 calc R . . C25 C -0.09122(13) 0.1314(3) 0.14328(11) 0.0348(12) Uani 1 1 d . . . C26 C -0.10602(14) 0.0421(3) 0.15574(13) 0.0460(13) Uani 1 1 d . . . H26 H -0.0936 -0.0144 0.1463 0.055 Uiso 1 1 calc R . . C27 C -0.13875(13) 0.0365(3) 0.18174(13) 0.0420(13) Uani 1 1 d . . . H27 H -0.1490 -0.0242 0.1889 0.050 Uiso 1 1 calc R . . C28 C -0.15729(13) 0.1190(3) 0.19783(12) 0.0338(11) Uani 1 1 d . . . C29 C -0.14146(13) 0.2081(3) 0.18640(12) 0.0397(12) Uani 1 1 d . . . H29 H -0.1528 0.2644 0.1970 0.048 Uiso 1 1 calc R . . C30 C -0.10910(14) 0.2144(3) 0.15941(12) 0.0402(12) Uani 1 1 d . . . H30 H -0.0991 0.2750 0.1519 0.048 Uiso 1 1 calc R . . C31 C -0.19409(13) 0.1122(3) 0.22597(12) 0.0396(12) Uani 1 1 d . . . O32 O -0.20921(9) 0.18812(19) 0.23961(9) 0.0480(9) Uani 1 1 d . . . O33 O -0.20752(10) 0.0280(2) 0.23333(9) 0.0594(10) Uani 1 1 d . . . C34 C 0.11762(13) 0.3289(3) 0.12489(12) 0.0364(12) Uani 1 1 d . . . C35 C 0.14065(13) 0.2783(3) 0.15550(12) 0.0450(13) Uani 1 1 d . . . H35 H 0.1360 0.2120 0.1582 0.054 Uiso 1 1 calc R . . C36 C 0.16978(13) 0.3239(3) 0.18153(12) 0.0421(13) Uani 1 1 d . . . H36 H 0.1849 0.2884 0.2013 0.051 Uiso 1 1 calc R . . C37 C 0.17673(14) 0.4220(3) 0.17845(12) 0.0400(12) Uani 1 1 d . . . C38 C 0.15441(15) 0.4742(3) 0.14838(14) 0.0565(15) Uani 1 1 d . . . H38 H 0.1593 0.5404 0.1456 0.068 Uiso 1 1 calc R . . C39 C 0.12493(15) 0.4270(3) 0.12258(13) 0.0498(14) Uani 1 1 d . . . H39 H 0.1096 0.4628 0.1031 0.060 Uiso 1 1 calc R . . C40 C 0.20709(13) 0.4780(3) 0.20694(13) 0.0454(13) Uani 1 1 d . . . O41 O 0.21045(11) 0.56527(19) 0.20509(9) 0.0652(11) Uani 1 1 d . . . O42 O 0.22779(10) 0.42421(19) 0.23337(9) 0.0619(10) Uani 1 1 d . . . C43 C 0.10446(12) 0.2237(2) -0.07938(12) 0.0317(11) Uani 1 1 d . . . C44 C 0.14358(13) 0.1762(3) -0.08167(12) 0.0342(11) Uani 1 1 d . . . H44 H 0.1524 0.1329 -0.0616 0.041 Uiso 1 1 calc R . . C45 C 0.16996(12) 0.1917(2) -0.11314(12) 0.0321(11) Uani 1 1 d . . . H45 H 0.1959 0.1574 -0.1145 0.038 Uiso 1 1 calc R . . C46 C 0.15836(12) 0.2573(2) -0.14240(12) 0.0312(11) Uani 1 1 d . . . C47 C 0.11859(13) 0.3038(3) -0.14023(13) 0.0423(12) Uani 1 1 d . . . H47 H 0.1095 0.3467 -0.1603 0.051 Uiso 1 1 calc R . . C48 C 0.09262(14) 0.2880(3) -0.10929(12) 0.0406(12) Uani 1 1 d . . . H48 H 0.0664 0.3212 -0.1083 0.049 Uiso 1 1 calc R . . C49 C 0.18658(13) 0.2772(3) -0.17668(13) 0.0409(12) Uani 1 1 d . . . O50 O 0.22284(9) 0.23398(18) -0.17857(8) 0.0403(8) Uani 1 1 d . . . O51 O 0.17399(9) 0.3375(2) -0.20295(9) 0.0625(10) Uani 1 1 d . . . C52 C -0.10559(13) 0.0425(3) -0.06158(12) 0.0372(12) Uani 1 1 d . . . C53 C -0.12583(13) -0.0474(3) -0.05706(13) 0.0415(13) Uani 1 1 d . . . H53 H -0.1163 -0.0886 -0.0365 0.050 Uiso 1 1 calc R . . C54 C -0.15962(13) -0.0751(3) -0.08262(12) 0.0393(12) Uani 1 1 d . . . H54 H -0.1731 -0.1347 -0.0790 0.047 Uiso 1 1 calc R . . C55 C -0.17400(13) -0.0162(3) -0.11363(13) 0.0438(13) Uani 1 1 d . . . C56 C -0.15393(14) 0.0734(3) -0.11831(13) 0.0489(14) Uani 1 1 d . . . H56 H -0.1632 0.1137 -0.1393 0.059 Uiso 1 1 calc R . . C57 C -0.12057(14) 0.1027(3) -0.09223(12) 0.0449(13) Uani 1 1 d . . . H57 H -0.1080 0.1634 -0.0952 0.054 Uiso 1 1 calc R . . C58 C -0.21095(13) -0.0482(3) -0.14191(13) 0.0475(13) Uani 1 1 d . . . O59 O -0.22930(9) -0.1282(2) -0.13140(9) 0.0556(9) Uani 1 1 d . . . O60 O -0.22221(11) -0.0006(2) -0.17188(10) 0.0676(11) Uani 1 1 d . . . Zn61 Zn 0.003917(14) 0.19102(3) 0.031695(13) 0.02873(13) Uani 1 1 d . . . N62 N -0.02595(11) 0.3311(2) 0.02272(11) 0.0449(11) Uani 1 1 d . . . C63 C -0.02945(17) 0.3969(3) 0.05134(18) 0.0792(19) Uani 1 1 d . . . H63 H -0.0197 0.3818 0.0773 0.095 Uiso 1 1 calc R . . C64 C -0.0474(2) 0.4874(3) 0.0434(2) 0.128(3) Uani 1 1 d . . . H64 H -0.0493 0.5336 0.0634 0.154 Uiso 1 1 calc R . . C65 C -0.0618(2) 0.5061(5) 0.0058(3) 0.154(4) Uani 1 1 d . . . H65 H -0.0745 0.5661 0.0001 0.185 Uiso 1 1 calc R . . C66 C -0.0588(3) 0.4423(4) -0.0238(3) 0.136(3) Uani 1 1 d . . . H66 H -0.0685 0.4568 -0.0498 0.163 Uiso 1 1 calc R . . C67 C -0.04093(16) 0.3550(3) -0.01380(19) 0.0798(19) Uani 1 1 d . . . H67 H -0.0390 0.3089 -0.0339 0.096 Uiso 1 1 calc R . . C68 C -0.56087(10) 0.5078(2) -0.50421(13) 0.166(4) Uani 1 1 d G . . H68 H -0.5729 0.5682 -0.5103 0.199 Uiso 1 1 calc . . . C69 C -0.55745(13) 0.4762(3) -0.46484(13) 0.163(4) Uani 1 1 d G . . H69 H -0.5672 0.5155 -0.4446 0.196 Uiso 1 1 calc . . . C70 C -0.53949(14) 0.3860(3) -0.45574(12) 0.119(3) Uani 1 1 d G . . H70 H -0.5372 0.3649 -0.4294 0.142 Uiso 1 1 calc . . . N71 N -0.52494(11) 0.3272(2) -0.48602(15) 0.0947(16) Uani 1 1 d G . . C72 C -0.52836(13) 0.3588(3) -0.52539(13) 0.129(3) Uani 1 1 d G . . H72 H -0.5186 0.3195 -0.5456 0.155 Uiso 1 1 calc . . . C73 C -0.54632(13) 0.4491(3) -0.53448(12) 0.152(3) Uani 1 1 d G . . H73 H -0.5486 0.4702 -0.5608 0.182 Uiso 1 1 calc . . . N74 N -0.49153(12) 0.2268(3) -0.41038(11) 0.0664(12) Uani 1 1 d . . . N75 N -0.55562(11) 0.1307(3) -0.46334(11) 0.0600(12) Uani 1 1 d . . . N76 N -0.49448(11) 0.1403(3) -0.52631(10) 0.0528(11) Uani 1 1 d . . . N77 N -0.43310(11) 0.2459(3) -0.47478(10) 0.0573(12) Uani 1 1 d . . . C78 C -0.40791(14) 0.2927(3) -0.44530(13) 0.0603(15) Uani 1 1 d . . . C79 C -0.41930(15) 0.3029(3) -0.40654(13) 0.0598(15) Uani 1 1 d . . . C80 C -0.45735(16) 0.2699(4) -0.38968(14) 0.0701(17) Uani 1 1 d . . . C81 C -0.46768(16) 0.2790(4) -0.34849(15) 0.0815(18) Uani 1 1 d . . . H81 H -0.4499 0.3064 -0.3283 0.098 Uiso 1 1 calc R . . C82 C -0.50714(17) 0.2414(4) -0.34426(15) 0.0911(19) Uani 1 1 d . . . H82 H -0.5216 0.2360 -0.3207 0.109 Uiso 1 1 calc R . . C83 C -0.52304(16) 0.2103(4) -0.38354(14) 0.0743(17) Uani 1 1 d . . . C84 C -0.56536(16) 0.1733(3) -0.39315(14) 0.0663(16) Uani 1 1 d . . . C85 C -0.58024(14) 0.1410(3) -0.43063(14) 0.0581(14) Uani 1 1 d . . . C86 C -0.62496(15) 0.1152(3) -0.44189(14) 0.0636(15) Uani 1 1 d . . . H86 H -0.6485 0.1176 -0.4255 0.076 Uiso 1 1 calc R . . C87 C -0.62640(14) 0.0872(3) -0.48037(13) 0.0564(14) Uani 1 1 d . . . H87 H -0.6509 0.0661 -0.4953 0.068 Uiso 1 1 calc R . . C88 C -0.58260(14) 0.0957(3) -0.49430(14) 0.0538(14) Uani 1 1 d . . . C89 C -0.56854(13) 0.0721(3) -0.53205(13) 0.0484(13) Uani 1 1 d . . . C90 C -0.52776(15) 0.0879(3) -0.54586(13) 0.0561(14) Uani 1 1 d . . . C91 C -0.51189(14) 0.0578(3) -0.58367(13) 0.0574(14) Uani 1 1 d . . . H91 H -0.5269 0.0193 -0.6025 0.069 Uiso 1 1 calc R . . C92 C -0.47179(14) 0.0948(3) -0.58709(13) 0.0562(14) Uani 1 1 d . . . H92 H -0.4541 0.0872 -0.6086 0.067 Uiso 1 1 calc R . . C93 C -0.46156(13) 0.1475(3) -0.55184(12) 0.0465(13) Uani 1 1 d . . . C94 C -0.42251(13) 0.2003(3) -0.54430(12) 0.0511(13) Uani 1 1 d . . . C95 C -0.40990(14) 0.2461(3) -0.50838(14) 0.0582(15) Uani 1 1 d . . . C96 C -0.36928(15) 0.2969(4) -0.50061(14) 0.0686(16) Uani 1 1 d . . . H96 H -0.3479 0.3079 -0.5188 0.082 Uiso 1 1 calc R . . C97 C -0.36800(15) 0.3254(4) -0.46204(13) 0.0668(16) Uani 1 1 d . . . H97 H -0.3456 0.3597 -0.4487 0.080 Uiso 1 1 calc R . . C98 C -0.38717(14) 0.3592(3) -0.37806(12) 0.0518(13) Uani 1 1 d . . . C99 C -0.3895(2) 0.4569(4) -0.3759(2) 0.125(3) Uani 1 1 d . . . H99 H -0.4102 0.4905 -0.3916 0.150 Uiso 1 1 calc R . . C100 C -0.3602(2) 0.5079(4) -0.34951(17) 0.108(2) Uani 1 1 d . . . H100 H -0.3617 0.5752 -0.3486 0.130 Uiso 1 1 calc R . . C101 C -0.33096(14) 0.4632(3) -0.32621(13) 0.0533(14) Uani 1 1 d . . . C102 C -0.3286(2) 0.3639(4) -0.3304(2) 0.138(3) Uani 1 1 d . . . H102 H -0.3079 0.3292 -0.3150 0.166 Uiso 1 1 calc R . . C103 C -0.3559(2) 0.3162(4) -0.3564(2) 0.125(3) Uani 1 1 d . . . H103 H -0.3524 0.2497 -0.3592 0.150 Uiso 1 1 calc R . . C104 C -0.30133(14) 0.5216(3) -0.29919(12) 0.0468(13) Uani 1 1 d . . . O105 O -0.30439(10) 0.60747(19) -0.29627(8) 0.0522(9) Uani 1 1 d . . . O106 O -0.27215(10) 0.4706(2) -0.27909(10) 0.0716(11) Uani 1 1 d . . . C107 C -0.59622(15) 0.1701(3) -0.36097(14) 0.0641(15) Uani 1 1 d . . . C108 C -0.61236(15) 0.0835(3) -0.34748(14) 0.0639(16) Uani 1 1 d . . . H108 H -0.6025 0.0264 -0.3587 0.077 Uiso 1 1 calc R . . C109 C -0.64260(15) 0.0770(3) -0.31801(14) 0.0585(15) Uani 1 1 d . . . H109 H -0.6522 0.0170 -0.3094 0.070 Uiso 1 1 calc R . . C110 C -0.65798(15) 0.1616(3) -0.30186(13) 0.0537(14) Uani 1 1 d . . . C111 C -0.64227(17) 0.2486(3) -0.31439(16) 0.0840(18) Uani 1 1 d . . . H111 H -0.6518 0.3056 -0.3028 0.101 Uiso 1 1 calc R . . C112 C -0.61261(18) 0.2536(4) -0.34377(16) 0.0941(19) Uani 1 1 d . . . H112 H -0.6033 0.3140 -0.3523 0.113 Uiso 1 1 calc R . . C113 C -0.69205(14) 0.1560(3) -0.27047(13) 0.0512(14) Uani 1 1 d . . . O114 O -0.70807(10) 0.23113(19) -0.25759(9) 0.0543(9) Uani 1 1 d . . . O115 O -0.70247(11) 0.0718(2) -0.26001(10) 0.0684(11) Uani 1 1 d . . . C116 C -0.60295(14) 0.0281(3) -0.56032(13) 0.0486(13) Uani 1 1 d . . . C117 C -0.61222(14) 0.0681(3) -0.59731(14) 0.0548(14) Uani 1 1 d . . . H117 H -0.5964 0.1214 -0.6055 0.066 Uiso 1 1 calc R . . C118 C -0.64418(15) 0.0304(3) -0.62199(14) 0.0569(15) Uani 1 1 d . . . H118 H -0.6500 0.0587 -0.6468 0.068 Uiso 1 1 calc R . . C119 C -0.66812(14) -0.0489(3) -0.61113(13) 0.0532(14) Uani 1 1 d . . . C120 C -0.65844(15) -0.0920(3) -0.57471(13) 0.0613(15) Uani 1 1 d . . . H120 H -0.6741 -0.1461 -0.5672 0.074 Uiso 1 1 calc R . . C121 C -0.62581(15) -0.0556(3) -0.54943(14) 0.0617(15) Uani 1 1 d . . . H121 H -0.6189 -0.0861 -0.5252 0.074 Uiso 1 1 calc R . . C122 C -0.70411(15) -0.0873(3) -0.63793(14) 0.0579(15) Uani 1 1 d . . . O123 O -0.72277(10) -0.1672(2) -0.62498(9) 0.0690(10) Uani 1 1 d . . . O124 O -0.71613(11) -0.0472(2) -0.66885(10) 0.0737(11) Uani 1 1 d . . . C125 C -0.39361(13) 0.2121(3) -0.57827(12) 0.0446(13) Uani 1 1 d . . . C126 C -0.36310(14) 0.1455(3) -0.58719(12) 0.0459(13) Uani 1 1 d . . . H126 H -0.3591 0.0918 -0.5706 0.055 Uiso 1 1 calc R . . C127 C -0.33764(14) 0.1540(3) -0.61979(12) 0.0419(12) Uani 1 1 d . . . H127 H -0.3171 0.1065 -0.6247 0.050 Uiso 1 1 calc R . . C128 C -0.34243(12) 0.2321(3) -0.64499(12) 0.0364(12) Uani 1 1 d . . . C129 C -0.37281(18) 0.2995(4) -0.63491(15) 0.0868(18) Uani 1 1 d . . . H129 H -0.3763 0.3548 -0.6506 0.104 Uiso 1 1 calc R . . C130 C -0.39803(18) 0.2891(4) -0.60305(16) 0.0914(19) Uani 1 1 d . . . H130 H -0.4188 0.3360 -0.5982 0.110 Uiso 1 1 calc R . . C131 C -0.31578(13) 0.2443(3) -0.68087(12) 0.0398(12) Uani 1 1 d . . . O132 O -0.28324(8) 0.18899(18) -0.68460(8) 0.0399(8) Uani 1 1 d . . . O133 O -0.32587(11) 0.3062(2) -0.70665(10) 0.0875(12) Uani 1 1 d . . . ZN134 Zn -0.496989(17) 0.20141(4) -0.470634(15) 0.05622(17) Uani 1 1 d . . . NA135 Na 0.26280(5) 0.06717(10) 0.22614(5) 0.0415(5) Uani 1 1 d . . . NA136 Na 0.26927(5) 0.28325(10) 0.25179(5) 0.0425(5) Uani 1 1 d . . . NA137 Na 0.75040(6) 0.37056(12) 0.04075(6) 0.0677(6) Uani 1 1 d . . . O138 O 0.76631(11) 0.1982(2) 0.07118(10) 0.0681(11) Uani 1 1 d . . . C139 C 0.76458(16) 0.1257(4) 0.04395(18) 0.0734(18) Uani 1 1 d . . . C140 C 0.75981(19) 0.0273(4) 0.0545(2) 0.095(2) Uani 1 1 d . . . H140 H 0.7589 0.0085 0.0810 0.114 Uiso 1 1 calc . . . C141 C 0.7565(2) -0.0398(5) 0.0241(3) 0.144(3) Uani 1 1 d . . . H141 H 0.7507 -0.1039 0.0306 0.173 Uiso 1 1 calc . . . C142 C 0.7613(2) -0.0178(5) -0.0132(3) 0.136(3) Uani 1 1 d . . . H142 H 0.7618 -0.0665 -0.0323 0.164 Uiso 1 1 calc . . . C143 C 0.7657(2) 0.0805(5) -0.0246(2) 0.110(2) Uani 1 1 d . . . H143 H 0.7667 0.0967 -0.0514 0.132 Uiso 1 1 calc . . . C144 C 0.76861(18) 0.1536(4) 0.00477(19) 0.087(2) Uani 1 1 d . . . O145 O 0.77363(14) 0.2510(2) -0.00499(11) 0.0985(14) Uani 1 1 d . . . C146 C 0.8160(3) 0.2816(6) -0.0194(3) 0.220(4) Uani 1 1 d . . . H14A H 0.8280 0.2322 -0.0364 0.265 Uiso 1 1 calc . . . H14B H 0.8133 0.3417 -0.0343 0.265 Uiso 1 1 calc . . . C147 C 0.8422(2) 0.2940(4) 0.0154(4) 0.227(5) Uani 1 1 d . . . H14C H 0.8724 0.3018 0.0087 0.272 Uiso 1 1 calc . . . H14D H 0.8402 0.2373 0.0323 0.272 Uiso 1 1 calc . . . O148 O 0.82795(12) 0.3786(2) 0.03636(15) 0.1080(16) Uani 1 1 d . . . C149 C 0.8472(2) 0.3921(5) 0.0752(3) 0.220(4) Uani 1 1 d . . . H14E H 0.8785 0.4002 0.0738 0.263 Uiso 1 1 calc . . . H14F H 0.8419 0.3357 0.0915 0.263 Uiso 1 1 calc . . . C150 C 0.8273(3) 0.4822(6) 0.0937(3) 0.243(4) Uani 1 1 d . . . H15A H 0.8398 0.4925 0.1205 0.292 Uiso 1 1 calc . . . H15B H 0.8330 0.5391 0.0778 0.292 Uiso 1 1 calc . . . O151 O 0.78271(17) 0.4659(3) 0.09467(12) 0.1486(18) Uani 1 1 d . . . C152 C 0.7547(3) 0.5596(5) 0.0978(3) 0.176(4) Uani 1 1 d . . . H15C H 0.7250 0.5423 0.1034 0.212 Uiso 1 1 calc . . . H15D H 0.7664 0.5995 0.1196 0.212 Uiso 1 1 calc . . . C153 C 0.7550(3) 0.6120(5) 0.0620(3) 0.143(3) Uani 1 1 d . . . H15E H 0.7374 0.6700 0.0640 0.172 Uiso 1 1 calc . . . H15F H 0.7846 0.6315 0.0569 0.172 Uiso 1 1 calc . . . O154 O 0.73871(11) 0.5556(2) 0.03128(15) 0.1077(16) Uani 1 1 d . . . C155 C 0.74172(18) 0.5931(5) -0.0083(2) 0.103(3) Uani 1 1 d . . . C156 C 0.74648(19) 0.6917(4) -0.0135(3) 0.161(4) Uani 1 1 d . . . H156 H 0.7479 0.7338 0.0082 0.194 Uiso 1 1 calc . . . C157 C 0.7490(2) 0.7242(4) -0.0505(3) 0.136(4) Uani 1 1 d . . . H157 H 0.7535 0.7899 -0.0551 0.164 Uiso 1 1 calc . . . C158 C 0.7450(2) 0.6606(4) -0.0820(3) 0.146(3) Uani 1 1 d . . . H158 H 0.7464 0.6850 -0.1077 0.175 Uiso 1 1 calc . . . C159 C 0.7391(2) 0.5637(5) -0.0772(3) 0.165(3) Uani 1 1 d . . . H159 H 0.7365 0.5220 -0.0990 0.198 Uiso 1 1 calc . . . C160 C 0.7371(2) 0.5290(4) -0.0377(3) 0.144(3) Uani 1 1 d . . . O161 O 0.73300(15) 0.4311(3) -0.02661(15) 0.1614(19) Uani 1 1 d . . . C162 C 0.7041(4) 0.3841(6) -0.0488(3) 0.225(6) Uani 1 1 d . . . H16A H 0.7123 0.3167 -0.0518 0.270 Uiso 1 1 calc . . . H16B H 0.7001 0.4135 -0.0750 0.270 Uiso 1 1 calc . . . C163 C 0.6678(3) 0.3927(7) -0.0280(4) 0.187(5) Uani 1 1 d . . . H16C H 0.6427 0.3700 -0.0441 0.224 Uiso 1 1 calc . . . H16D H 0.6631 0.4602 -0.0214 0.224 Uiso 1 1 calc . . . O164 O 0.67237(19) 0.3373(4) 0.0074(2) 0.178(3) Uani 1 1 d . . . C165 C 0.6628(3) 0.3304(5) 0.0400(3) 0.170(4) Uani 1 1 d . . . H16E H 0.6315 0.3336 0.0344 0.204 Uiso 1 1 calc . . . H16F H 0.6703 0.3963 0.0477 0.204 Uiso 1 1 calc . . . C166 C 0.6607(2) 0.2908(6) 0.0819(4) 0.227(5) Uani 1 1 d . . . H16G H 0.6588 0.2207 0.0825 0.273 Uiso 1 1 calc . . . H16H H 0.6372 0.3192 0.0963 0.273 Uiso 1 1 calc . . . O167 O 0.7049(2) 0.3278(3) 0.09606(18) 0.167(2) Uani 1 1 d . . . C168 C 0.7305(3) 0.2802(5) 0.1222(2) 0.194(3) Uani 1 1 d . . . H16I H 0.7148 0.2715 0.1463 0.233 Uiso 1 1 calc . . . H16J H 0.7556 0.3205 0.1290 0.233 Uiso 1 1 calc . . . C169 C 0.7472(2) 0.1799(4) 0.10929(19) 0.114(3) Uani 1 1 d . . . H16K H 0.7688 0.1549 0.1286 0.136 Uiso 1 1 calc . . . H16L H 0.7233 0.1339 0.1063 0.136 Uiso 1 1 calc . . . O170 O 0.30567(11) 0.1384(2) 0.28098(10) 0.0729(11) Uani 1 1 d . . . H170 H 0.3429 0.1460 0.2801 0.087 Uiso 1 1 d R . . NA171 Na 0.24065(5) 0.88805(11) 0.27887(5) 0.0476(5) Uani 1 1 d . . . NA172 Na 0.23433(6) 0.67206(11) 0.25465(5) 0.0505(5) Uani 1 1 d . . . O173 O 0.19482(13) 0.8191(2) 0.22670(10) 0.0827(12) Uani 1 1 d . . . H173 H 0.1564 0.8245 0.2247 0.099 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0228(19) 0.0489(18) 0.0289(19) -0.0028(15) -0.0051(16) -0.0055(15) N2 0.0197(18) 0.0414(17) 0.0287(19) -0.0038(15) -0.0040(16) 0.0012(15) N3 0.0207(19) 0.0441(18) 0.033(2) -0.0050(15) 0.0048(16) -0.0055(15) N4 0.0236(18) 0.0335(16) 0.0289(19) -0.0049(14) 0.0019(16) -0.0011(14) C5 0.020(2) 0.034(2) 0.027(2) -0.0002(17) 0.0033(19) -0.0036(17) C6 0.029(2) 0.040(2) 0.040(3) 0.0022(19) 0.003(2) -0.0013(19) C7 0.029(2) 0.051(2) 0.031(2) 0.005(2) 0.009(2) -0.004(2) C8 0.031(3) 0.093(3) 0.028(3) -0.009(2) 0.013(2) -0.017(2) C9 0.031(3) 0.095(3) 0.035(3) -0.007(2) -0.002(2) -0.022(2) C10 0.034(3) 0.048(2) 0.037(3) 0.000(2) 0.007(2) -0.004(2) C11 0.026(2) 0.048(2) 0.030(2) -0.0096(19) 0.003(2) -0.0046(19) C12 0.021(2) 0.035(2) 0.039(3) 0.0008(19) -0.001(2) -0.0033(18) C13 0.030(2) 0.050(2) 0.038(3) -0.007(2) -0.003(2) -0.010(2) C14 0.024(2) 0.038(2) 0.038(3) 0.0005(19) 0.009(2) -0.0023(18) C15 0.018(2) 0.032(2) 0.024(2) -0.0028(17) 0.0002(18) -0.0042(17) C16 0.020(2) 0.033(2) 0.036(2) -0.0008(18) 0.0083(19) 0.0050(17) C17 0.021(2) 0.038(2) 0.043(3) 0.0052(19) 0.011(2) 0.0042(18) C18 0.038(3) 0.050(2) 0.026(2) -0.0113(19) -0.004(2) 0.001(2) C19 0.030(2) 0.049(2) 0.032(2) -0.0175(19) 0.006(2) -0.009(2) C20 0.022(2) 0.0271(19) 0.039(3) -0.0033(18) 0.001(2) -0.0002(17) C21 0.022(2) 0.029(2) 0.037(2) -0.0098(18) -0.007(2) -0.0004(17) C22 0.029(2) 0.034(2) 0.036(2) -0.0068(19) -0.001(2) -0.0015(18) C23 0.025(2) 0.045(2) 0.046(3) -0.006(2) -0.003(2) -0.0097(19) C24 0.033(3) 0.051(2) 0.042(3) 0.001(2) 0.019(2) -0.011(2) C25 0.030(2) 0.049(2) 0.026(2) -0.0038(19) 0.012(2) -0.009(2) C26 0.048(3) 0.046(2) 0.047(3) -0.003(2) 0.028(2) 0.008(2) C27 0.041(3) 0.037(2) 0.050(3) 0.003(2) 0.021(2) 0.007(2) C28 0.023(2) 0.041(2) 0.038(3) -0.0035(19) 0.007(2) -0.0011(19) C29 0.042(3) 0.040(2) 0.038(3) -0.0085(19) 0.017(2) 0.002(2) C30 0.044(3) 0.035(2) 0.042(3) 0.000(2) 0.007(2) 0.000(2) C31 0.025(2) 0.053(2) 0.042(3) -0.009(2) 0.013(2) -0.005(2) O32 0.0331(17) 0.0567(17) 0.056(2) -0.0040(15) 0.0150(15) 0.0139(14) O33 0.054(2) 0.0530(18) 0.074(2) -0.0010(16) 0.0388(18) -0.0045(16) C34 0.023(2) 0.054(2) 0.032(2) -0.004(2) -0.004(2) -0.001(2) C35 0.035(3) 0.056(3) 0.046(3) -0.014(2) 0.014(2) -0.012(2) C36 0.041(3) 0.043(2) 0.041(3) -0.014(2) -0.013(2) -0.001(2) C37 0.040(3) 0.050(3) 0.030(2) -0.010(2) -0.003(2) -0.004(2) C38 0.048(3) 0.054(3) 0.068(4) -0.008(2) -0.005(3) -0.013(2) C39 0.061(3) 0.040(2) 0.047(3) -0.002(2) -0.009(3) -0.006(2) C40 0.028(3) 0.070(3) 0.037(3) -0.009(2) 0.000(2) -0.002(2) O41 0.096(3) 0.0369(16) 0.060(2) -0.0082(15) -0.0223(19) -0.0171(16) O42 0.064(2) 0.0503(17) 0.068(2) -0.0185(16) -0.0336(18) -0.0031(16) C43 0.023(2) 0.037(2) 0.035(2) -0.0091(18) 0.003(2) -0.0005(18) C44 0.028(2) 0.044(2) 0.030(2) 0.0063(19) 0.002(2) 0.0032(19) C45 0.018(2) 0.030(2) 0.050(3) 0.0106(19) 0.012(2) 0.0112(17) C46 0.030(2) 0.026(2) 0.039(3) -0.0012(18) 0.011(2) 0.0063(18) C47 0.031(3) 0.056(2) 0.040(3) 0.012(2) 0.010(2) 0.014(2) C48 0.031(3) 0.048(2) 0.043(3) 0.009(2) 0.003(2) 0.015(2) C49 0.029(3) 0.054(2) 0.041(3) 0.004(2) 0.007(2) 0.009(2) O50 0.0291(16) 0.0597(16) 0.0333(16) 0.0085(13) 0.0122(14) 0.0210(14) O51 0.0447(19) 0.094(2) 0.051(2) 0.0354(17) 0.0217(16) 0.0335(17) C52 0.023(2) 0.047(2) 0.042(3) -0.009(2) 0.007(2) -0.0108(19) C53 0.037(3) 0.038(2) 0.049(3) -0.004(2) -0.003(2) -0.005(2) C54 0.039(3) 0.034(2) 0.045(3) -0.009(2) 0.002(2) -0.0062(19) C55 0.031(3) 0.058(3) 0.043(3) -0.009(2) 0.007(2) -0.019(2) C56 0.042(3) 0.072(3) 0.033(3) -0.001(2) 0.003(2) -0.013(2) C57 0.051(3) 0.044(2) 0.040(3) -0.001(2) 0.002(2) -0.027(2) C58 0.027(3) 0.075(3) 0.041(3) -0.023(2) 0.010(2) -0.016(2) O59 0.0423(19) 0.077(2) 0.048(2) -0.0001(16) 0.0072(16) -0.0315(16) O60 0.071(2) 0.0680(19) 0.061(2) -0.0001(17) -0.0262(19) -0.0222(18) Zn61 0.0197(3) 0.0387(2) 0.0279(3) -0.0038(2) 0.0013(2) -0.0023(2) N62 0.025(2) 0.0375(18) 0.072(3) 0.0106(18) 0.003(2) 0.0019(16) C63 0.077(4) 0.054(3) 0.110(5) -0.029(3) 0.028(4) -0.006(3) C64 0.117(5) 0.036(3) 0.238(8) -0.033(4) 0.071(5) 0.019(3) C65 0.073(5) 0.106(4) 0.286(10) 0.112(5) 0.029(6) 0.023(4) C66 0.149(7) 0.091(5) 0.165(8) 0.024(5) -0.021(6) 0.041(5) C67 0.055(4) 0.066(3) 0.117(5) 0.031(3) -0.005(4) 0.017(3) C68 0.121(7) 0.158(7) 0.217(10) 0.000(7) 0.004(7) 0.014(6) C69 0.151(8) 0.188(8) 0.150(8) 0.015(7) -0.003(7) -0.004(7) C70 0.065(4) 0.103(4) 0.187(8) 0.010(5) 0.001(5) 0.020(4) N71 0.036(2) 0.175(4) 0.076(3) -0.059(3) 0.031(2) -0.058(3) C72 0.067(5) 0.100(5) 0.218(9) 0.020(5) -0.015(5) 0.015(4) C73 0.143(7) 0.139(6) 0.170(8) 0.053(6) -0.022(6) 0.009(6) N74 0.042(2) 0.120(3) 0.038(2) -0.034(2) 0.019(2) -0.043(2) N75 0.034(2) 0.091(3) 0.057(3) -0.038(2) 0.023(2) -0.027(2) N76 0.021(2) 0.099(3) 0.040(2) -0.0326(19) 0.0138(18) -0.0258(19) N77 0.033(2) 0.106(3) 0.034(2) -0.024(2) 0.0097(19) -0.032(2) C78 0.031(3) 0.111(4) 0.040(3) -0.018(3) 0.008(2) -0.030(3) C79 0.043(3) 0.105(3) 0.033(3) -0.011(2) 0.012(2) -0.041(3) C80 0.049(3) 0.119(4) 0.043(3) -0.029(3) 0.013(3) -0.032(3) C81 0.056(3) 0.144(4) 0.047(3) -0.043(3) 0.028(3) -0.055(3) C82 0.061(3) 0.168(4) 0.047(3) -0.060(3) 0.030(3) -0.060(3) C83 0.050(3) 0.127(4) 0.048(3) -0.050(3) 0.028(3) -0.040(3) C84 0.057(3) 0.092(3) 0.053(3) -0.035(3) 0.035(3) -0.033(3) C85 0.039(3) 0.088(3) 0.049(3) -0.033(2) 0.022(2) -0.035(2) C86 0.039(3) 0.098(3) 0.056(3) -0.038(3) 0.026(2) -0.033(3) C87 0.025(3) 0.096(3) 0.048(3) -0.023(3) 0.013(2) -0.031(2) C88 0.025(3) 0.082(3) 0.055(3) -0.032(2) 0.013(2) -0.026(2) C89 0.027(2) 0.076(3) 0.043(3) -0.032(2) 0.014(2) -0.028(2) C90 0.036(3) 0.092(3) 0.041(3) -0.029(2) 0.009(2) -0.019(3) C91 0.037(3) 0.095(3) 0.040(3) -0.028(3) 0.001(2) -0.017(3) C92 0.031(3) 0.098(3) 0.041(3) -0.028(3) 0.016(2) -0.018(2) C93 0.025(2) 0.083(3) 0.032(3) -0.029(2) 0.007(2) -0.014(2) C94 0.023(2) 0.099(3) 0.032(3) -0.023(2) 0.014(2) -0.017(2) C95 0.031(3) 0.107(3) 0.037(3) -0.006(3) 0.002(2) -0.030(3) C96 0.042(3) 0.130(4) 0.034(3) -0.024(3) 0.010(2) -0.036(3) C97 0.037(3) 0.127(4) 0.037(3) -0.022(3) 0.008(2) -0.046(3) C98 0.030(3) 0.096(3) 0.031(3) -0.035(2) 0.018(2) -0.028(2) C99 0.123(5) 0.115(4) 0.129(5) -0.048(4) -0.081(4) -0.008(4) C100 0.129(5) 0.091(4) 0.097(4) -0.032(3) -0.081(4) -0.010(4) C101 0.027(3) 0.090(3) 0.043(3) -0.023(2) -0.003(2) -0.019(2) C102 0.132(5) 0.073(3) 0.196(6) -0.077(4) -0.120(4) 0.023(3) C103 0.125(5) 0.067(3) 0.174(6) -0.041(4) -0.100(5) -0.001(3) C104 0.042(3) 0.076(3) 0.023(2) -0.012(2) 0.001(2) -0.003(2) O105 0.062(2) 0.0478(16) 0.0452(19) -0.0092(14) -0.0138(16) -0.0170(15) O106 0.066(2) 0.0539(18) 0.090(3) -0.0324(17) -0.043(2) 0.0016(16) C107 0.045(3) 0.092(3) 0.058(3) -0.041(3) 0.036(3) -0.029(3) C108 0.053(3) 0.079(3) 0.064(3) -0.020(3) 0.039(3) -0.011(3) C109 0.048(3) 0.073(3) 0.057(3) -0.011(3) 0.031(3) -0.006(3) C110 0.050(3) 0.069(3) 0.045(3) -0.025(2) 0.028(2) -0.017(2) C111 0.085(4) 0.066(3) 0.107(4) -0.039(3) 0.065(3) -0.040(3) C112 0.104(4) 0.095(3) 0.091(4) -0.047(3) 0.083(3) -0.058(3) C113 0.036(3) 0.072(3) 0.047(3) 0.000(2) 0.014(2) -0.003(2) O114 0.054(2) 0.0505(17) 0.062(2) -0.0063(15) 0.0357(17) 0.0025(15) O115 0.073(2) 0.0555(18) 0.081(2) -0.0100(17) 0.0435(19) -0.0105(17) C116 0.035(3) 0.067(3) 0.046(3) -0.030(2) 0.018(2) -0.011(2) C117 0.038(3) 0.068(3) 0.059(3) -0.025(2) 0.010(3) -0.021(2) C118 0.048(3) 0.069(3) 0.055(3) -0.022(2) 0.011(3) -0.017(2) C119 0.035(3) 0.081(3) 0.045(3) -0.032(2) 0.015(2) -0.025(2) C120 0.046(3) 0.093(3) 0.046(3) -0.032(3) 0.022(2) -0.042(3) C121 0.052(3) 0.078(3) 0.055(3) -0.026(3) 0.004(3) -0.024(3) C122 0.040(3) 0.083(3) 0.052(3) -0.039(3) 0.013(2) -0.020(3) O123 0.053(2) 0.109(2) 0.046(2) -0.0267(18) 0.0131(17) -0.0431(18) O124 0.068(2) 0.085(2) 0.067(2) -0.0141(19) -0.014(2) -0.0317(18) C125 0.020(2) 0.082(3) 0.032(3) -0.012(2) 0.009(2) -0.003(2) C126 0.044(3) 0.060(3) 0.035(3) -0.001(2) 0.019(2) -0.015(2) C127 0.033(3) 0.053(2) 0.041(3) -0.008(2) 0.013(2) -0.003(2) C128 0.018(2) 0.064(3) 0.028(2) -0.001(2) 0.0020(19) 0.016(2) C129 0.089(4) 0.115(4) 0.059(3) 0.038(3) 0.038(3) 0.065(3) C130 0.076(4) 0.138(4) 0.064(4) 0.020(3) 0.048(3) 0.065(3) C131 0.025(2) 0.061(3) 0.034(3) -0.005(2) 0.005(2) 0.012(2) O132 0.0280(16) 0.0597(16) 0.0329(17) 0.0023(13) 0.0105(13) 0.0180(14) O133 0.090(2) 0.123(2) 0.054(2) 0.0496(19) 0.0442(19) 0.072(2) ZN134 0.0310(3) 0.1006(4) 0.0385(3) -0.0328(3) 0.0166(3) -0.0320(3) NA135 0.0369(10) 0.0502(9) 0.0386(10) -0.0023(8) 0.0128(8) -0.0089(8) NA136 0.0389(10) 0.0530(9) 0.0360(10) -0.0096(8) 0.0044(8) -0.0128(8) NA137 0.0455(12) 0.0708(11) 0.0876(15) -0.0222(10) 0.0105(11) -0.0026(9) O138 0.070(2) 0.0605(19) 0.076(2) -0.0022(17) 0.021(2) -0.0078(17) C139 0.037(3) 0.073(3) 0.113(5) -0.022(3) 0.035(3) 0.005(3) C140 0.079(4) 0.049(3) 0.160(6) -0.010(3) 0.039(4) -0.005(3) C141 0.076(4) 0.086(4) 0.280(9) -0.037(5) 0.118(5) -0.025(3) C142 0.060(4) 0.115(5) 0.238(8) -0.093(5) 0.055(5) -0.018(4) C143 0.087(5) 0.147(5) 0.098(5) -0.041(4) 0.012(4) 0.038(4) C144 0.051(3) 0.111(4) 0.099(5) -0.050(4) 0.011(3) 0.022(3) O145 0.143(3) 0.065(2) 0.087(3) -0.0105(19) -0.002(3) 0.055(2) C146 0.265(8) 0.160(7) 0.258(8) 0.003(6) 0.234(6) 0.044(7) C147 0.094(5) 0.047(3) 0.554(16) 0.096(6) 0.172(7) 0.037(3) O148 0.052(2) 0.082(2) 0.190(4) 0.059(3) 0.001(3) 0.009(2) C149 0.086(5) 0.161(5) 0.400(12) 0.185(6) -0.108(6) -0.066(4) C150 0.309(8) 0.192(6) 0.209(7) 0.137(5) -0.183(6) -0.188(6) O151 0.219(4) 0.158(3) 0.070(3) 0.005(2) 0.018(3) -0.139(3) C152 0.236(9) 0.118(5) 0.185(7) -0.102(5) 0.104(7) -0.067(6) C153 0.148(6) 0.117(5) 0.176(7) -0.031(5) 0.115(5) -0.038(5) O154 0.047(2) 0.066(2) 0.215(4) -0.077(2) 0.045(3) -0.0163(17) C155 0.037(4) 0.094(4) 0.180(7) 0.004(5) 0.025(4) 0.012(3) C156 0.060(4) 0.038(3) 0.395(12) -0.001(5) 0.100(6) -0.018(3) C157 0.047(4) 0.039(3) 0.325(11) -0.016(5) 0.034(6) -0.006(3) C158 0.073(4) 0.078(4) 0.278(9) 0.073(5) -0.077(5) -0.008(3) C159 0.167(6) 0.093(5) 0.221(8) 0.029(5) -0.139(6) 0.009(4) C160 0.094(5) 0.046(3) 0.282(9) -0.031(5) -0.099(6) 0.023(3) O161 0.202(4) 0.060(2) 0.205(4) 0.005(2) -0.156(3) -0.022(3) C162 0.351(14) 0.113(6) 0.201(10) -0.021(6) -0.103(10) -0.034(8) C163 0.093(6) 0.162(7) 0.304(14) 0.050(8) -0.016(8) -0.030(6) O164 0.145(5) 0.110(4) 0.287(8) -0.015(4) 0.083(5) -0.034(3) C165 0.191(8) 0.101(5) 0.213(10) -0.037(6) -0.035(8) -0.075(5) C166 0.090(4) 0.161(7) 0.448(14) -0.028(8) 0.185(6) -0.049(5) O167 0.210(5) 0.094(3) 0.208(5) -0.036(3) 0.135(4) 0.011(3) C168 0.271(9) 0.159(5) 0.166(6) -0.117(5) 0.164(6) -0.124(6) C169 0.160(6) 0.106(4) 0.079(5) -0.010(4) 0.059(4) -0.044(4) O170 0.064(2) 0.079(2) 0.073(2) -0.0139(18) -0.025(2) 0.0026(18) NA171 0.0462(11) 0.0493(9) 0.0492(11) -0.0060(8) 0.0215(9) -0.0107(8) NA172 0.0450(11) 0.0569(9) 0.0509(11) -0.0239(8) 0.0143(9) -0.0123(8) O173 0.089(3) 0.092(2) 0.066(2) -0.0306(19) -0.010(2) 0.012(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C7 1.359(5) . ? N1 C10 1.372(5) . ? N1 Zn61 2.066(3) . ? N2 C15 1.378(5) . ? N2 C12 1.392(5) . ? N2 Zn61 2.074(3) . ? N3 C17 1.358(5) . ? N3 C20 1.374(5) . ? N3 Zn61 2.075(3) . ? N4 C5 1.352(5) . ? N4 C22 1.376(5) . ? N4 Zn61 2.072(3) . ? C5 C6 1.385(5) . ? C5 C24 1.451(5) . ? C6 C7 1.412(5) . ? C6 C25 1.514(6) . ? C7 C8 1.437(6) . ? C8 C9 1.353(6) . ? C8 H8 0.9300 . ? C9 C10 1.482(6) . ? C9 H9 0.9300 . ? C10 C11 1.390(6) . ? C11 C12 1.396(5) . ? C11 C34 1.497(5) . ? C12 C13 1.418(5) . ? C13 C14 1.367(5) . ? C13 H13 0.9300 . ? C14 C15 1.428(5) . ? C14 H14 0.9300 . ? C15 C16 1.397(5) . ? C16 C17 1.426(5) . ? C16 C43 1.505(5) . ? C17 C18 1.456(5) . ? C18 C19 1.351(5) . ? C18 H18 0.9300 . ? C19 C20 1.423(5) . ? C19 H19 0.9300 . ? C20 C21 1.394(5) . ? C21 C22 1.404(5) . ? C21 C52 1.511(5) . ? C22 C23 1.440(6) . ? C23 C24 1.341(5) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C26 1.384(5) . ? C25 C30 1.391(5) . ? C26 C27 1.365(6) . ? C26 H26 0.9300 . ? C27 C28 1.393(5) . ? C27 H27 0.9300 . ? C28 C29 1.382(5) . ? C28 C31 1.511(6) . ? C29 C30 1.380(6) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 O32 1.242(5) . ? C31 O33 1.262(5) . ? C31 NA135 2.785(4) 2 ? O32 NA136 2.293(3) 2 ? O32 NA135 2.646(3) 2 ? O33 NA171 2.211(3) 2_545 ? O33 NA135 2.291(3) 2 ? C34 C39 1.375(5) . ? C34 C35 1.404(6) . ? C35 C36 1.372(5) . ? C35 H35 0.9300 . ? C36 C37 1.375(5) . ? C36 H36 0.9300 . ? C37 C38 1.393(6) . ? C37 C40 1.514(6) . ? C38 C39 1.385(6) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C40 O41 1.210(5) . ? C40 O42 1.298(5) . ? O41 NA172 2.314(3) . ? O42 NA136 2.390(3) . ? C43 C44 1.374(5) . ? C43 C48 1.375(5) . ? C44 C45 1.379(5) . ? C44 H44 0.9300 . ? C45 C46 1.369(5) . ? C45 H45 0.9300 . ? C46 C47 1.385(5) . ? C46 C49 1.499(6) . ? C47 C48 1.357(6) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 O51 1.259(5) . ? C49 O50 1.268(5) . ? C49 NA172 2.877(5) 4_565 ? O50 NA171 2.291(3) 4_565 ? O50 NA172 2.627(3) 4_565 ? O51 NA172 2.395(3) 4_565 ? C52 C57 1.383(6) . ? C52 C53 1.398(5) . ? C53 C54 1.369(5) . ? C53 H53 0.9300 . ? C54 C55 1.376(6) . ? C54 H54 0.9300 . ? C55 C56 1.393(6) . ? C55 C58 1.510(6) . ? C56 C57 1.376(6) . ? C56 H56 0.9300 . ? C57 H57 0.9300 . ? C58 O60 1.236(5) . ? C58 O59 1.296(5) . ? O60 NA135 2.343(3) 3 ? Zn61 N62 2.154(3) . ? N62 C63 1.329(6) . ? N62 C67 1.329(6) . ? C63 C64 1.385(7) . ? C63 H63 0.9300 . ? C64 C65 1.343(11) . ? C64 H64 0.9300 . ? C65 C66 1.332(11) . ? C65 H65 0.9300 . ? C66 C67 1.360(8) . ? C66 H66 0.9300 . ? C67 H67 0.9300 . ? C68 C69 1.3900 . ? C68 C73 1.3900 . ? C68 H68 0.9297 . ? C69 C70 1.3900 . ? C69 H69 0.9292 . ? C70 N71 1.3900 . ? C70 H70 0.9294 . ? N71 C72 1.3900 . ? N71 ZN134 1.994(3) . ? C72 C73 1.3900 . ? C72 H72 0.9309 . ? C73 H73 0.9306 . ? N74 C80 1.366(6) . ? N74 C83 1.373(6) . ? N74 ZN134 2.051(4) . ? N75 C85 1.370(6) . ? N75 C88 1.384(5) . ? N75 ZN134 2.073(4) . ? N76 C93 1.360(5) . ? N76 C90 1.390(5) . ? N76 ZN134 2.055(3) . ? N77 C95 1.363(6) . ? N77 C78 1.386(5) . ? N77 ZN134 2.067(3) . ? C78 C79 1.370(6) . ? C78 C97 1.445(6) . ? C79 C80 1.399(6) . ? C79 C98 1.549(6) . ? C80 C81 1.439(7) . ? C81 C82 1.332(7) . ? C81 H81 0.9300 . ? C82 C83 1.448(6) . ? C82 H82 0.9300 . ? C83 C84 1.419(7) . ? C84 C85 1.391(6) . ? C84 C107 1.472(6) . ? C85 C86 1.451(6) . ? C86 C87 1.347(6) . ? C86 H86 0.9300 . ? C87 C88 1.450(6) . ? C87 H87 0.9300 . ? C88 C89 1.397(6) . ? C89 C90 1.374(6) . ? C89 C116 1.512(6) . ? C90 C91 1.442(6) . ? C91 C92 1.344(6) . ? C91 H91 0.9300 . ? C92 C93 1.411(6) . ? C92 H92 0.9300 . ? C93 C94 1.415(6) . ? C94 C95 1.399(6) . ? C94 C125 1.487(6) . ? C95 C96 1.443(6) . ? C96 C97 1.352(6) . ? C96 H96 0.9300 . ? C97 H97 0.9300 . ? C98 C103 1.317(7) . ? C98 C99 1.352(7) . ? C99 C100 1.419(7) . ? C99 H99 0.9300 . ? C100 C101 1.315(7) . ? C100 H100 0.9300 . ? C101 C102 1.380(7) . ? C101 C104 1.490(6) . ? C102 C103 1.353(7) . ? C102 H102 0.9300 . ? C103 H103 0.9300 . ? C104 O105 1.192(5) . ? C104 O106 1.302(5) . ? O105 NA136 2.347(3) 3_565 ? O106 NA172 2.409(3) 3_565 ? C107 C108 1.378(6) . ? C107 C112 1.394(7) . ? C108 C109 1.392(6) . ? C108 H108 0.9300 . ? C109 C110 1.380(6) . ? C109 H109 0.9300 . ? C110 C111 1.368(6) . ? C110 C113 1.522(6) . ? C111 C112 1.376(7) . ? C111 H111 0.9300 . ? C112 H112 0.9300 . ? C113 O114 1.234(5) . ? C113 O115 1.259(5) . ? C113 NA171 2.778(5) 4_465 ? O114 NA172 2.270(3) 4_465 ? O114 NA171 2.621(3) 4_465 ? O115 NA135 2.232(3) 4_455 ? O115 NA171 2.298(4) 4_465 ? C116 C117 1.375(6) . ? C116 C121 1.409(6) . ? C117 C118 1.357(6) . ? C117 H117 0.9300 . ? C118 C119 1.377(6) . ? C118 H118 0.9300 . ? C119 C120 1.378(6) . ? C119 C122 1.488(6) . ? C120 C121 1.376(6) . ? C120 H120 0.9300 . ? C121 H121 0.9300 . ? C122 O124 1.217(5) . ? C122 O123 1.325(5) . ? O124 NA171 2.326(4) 1_444 ? C125 C130 1.352(7) . ? C125 C126 1.356(6) . ? C126 C127 1.380(6) . ? C126 H126 0.9300 . ? C127 C128 1.374(5) . ? C127 H127 0.9300 . ? C128 C129 1.371(6) . ? C128 C131 1.498(6) . ? C129 C130 1.358(7) . ? C129 H129 0.9300 . ? C130 H130 0.9300 . ? C131 O133 1.244(5) . ? C131 O132 1.269(4) . ? C131 NA136 2.885(4) 2_554 ? O132 NA135 2.291(3) 2_554 ? O132 NA136 2.656(3) 2_554 ? O133 NA136 2.382(4) 2_554 ? NA135 O115 2.232(3) 4_656 ? NA135 O132 2.291(3) 2_554 ? NA135 O33 2.291(3) 2 ? NA135 O60 2.343(3) 3 ? NA135 O170 2.419(3) . ? NA135 O32 2.646(3) 2 ? NA135 C31 2.785(4) 2 ? NA135 NA136 3.106(2) . ? NA135 NA171 3.133(2) 1_545 ? NA136 O32 2.294(3) 2 ? NA136 O105 2.347(3) 3_565 ? NA136 O133 2.382(4) 2_554 ? NA136 O170 2.469(3) . ? NA136 O132 2.656(3) 2_554 ? NA136 C131 2.885(5) 2_554 ? NA137 O145 2.386(4) . ? NA137 O148 2.396(4) . ? NA137 O151 2.411(5) . ? NA137 O161 2.444(5) . ? NA137 O167 2.449(6) . ? NA137 O154 2.595(4) . ? NA137 O138 2.624(4) . ? NA137 O164 2.635(7) . ? NA137 C165 2.746(10) . ? NA137 C168 3.093(9) . ? O138 C139 1.354(6) . ? O138 C169 1.456(7) . ? C139 C144 1.381(8) . ? C139 C140 1.412(7) . ? C140 C141 1.376(10) . ? C140 H140 0.9303 . ? C141 C142 1.305(12) . ? C141 H141 0.9309 . ? C142 C143 1.416(10) . ? C142 H142 0.9301 . ? C143 C144 1.409(8) . ? C143 H143 0.9299 . ? C144 O145 1.394(7) . ? O145 C146 1.473(10) . ? C146 C147 1.396(15) . ? C146 H14A 0.9704 . ? C146 H14B 0.9705 . ? C147 O148 1.443(9) . ? C147 H14C 0.9710 . ? C147 H14D 0.9695 . ? O148 C149 1.417(11) . ? C149 C150 1.530(13) . ? C149 H14E 0.9696 . ? C149 H14F 0.9706 . ? C150 O151 1.390(10) . ? C150 H15A 0.9696 . ? C150 H15B 0.9695 . ? O151 C152 1.559(9) . ? C152 C153 1.403(11) . ? C152 H15C 0.9697 . ? C152 H15D 0.9702 . ? C153 O154 1.366(8) . ? C153 H15E 0.9715 . ? C153 H15F 0.9693 . ? O154 C155 1.433(8) . ? C155 C160 1.327(10) . ? C155 C156 1.380(8) . ? C156 C157 1.326(13) . ? C156 H156 0.9297 . ? C157 C158 1.375(11) . ? C157 H157 0.9301 . ? C158 C159 1.361(8) . ? C158 H158 0.9304 . ? C159 C160 1.412(12) . ? C159 H159 0.9310 . ? C160 O161 1.409(7) . ? O161 C162 1.303(11) . ? C162 C163 1.348(16) . ? C162 H16A 0.9709 . ? C162 H16B 0.9717 . ? C163 O164 1.415(12) . ? C163 H16C 0.9714 . ? C163 H16D 0.9686 . ? O164 C165 1.149(12) . ? C165 C166 1.512(15) . ? C165 H16E 0.9662 . ? C165 H16F 0.9700 . ? C166 O167 1.507(10) . ? C166 H16G 0.9688 . ? C166 H16H 0.9699 . ? O167 C168 1.324(11) . ? C168 C169 1.543(10) . ? C168 H16I 0.9676 . ? C168 H16J 0.9709 . ? C169 H16K 0.9699 . ? C169 H16L 0.9693 . ? O170 H170 1.1492 . ? NA171 O33 2.211(3) 2_565 ? NA171 O50 2.291(3) 4_566 ? NA171 O115 2.298(4) 4_666 ? NA171 O124 2.326(4) 1_666 ? NA171 O173 2.390(4) . ? NA171 O114 2.621(3) 4_666 ? NA171 C113 2.778(5) 4_666 ? NA171 NA172 3.092(2) . ? NA171 NA135 3.133(2) 1_565 ? NA172 O114 2.270(3) 4_666 ? NA172 O51 2.395(3) 4_566 ? NA172 O106 2.409(3) 3_565 ? NA172 O173 2.521(4) . ? NA172 O50 2.627(3) 4_566 ? NA172 C49 2.877(5) 4_566 ? O173 H173 1.1796 . ? 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 C7 N1 C10 107.8(3) . . ? C7 N1 Zn61 125.9(3) . . ? C10 N1 Zn61 125.3(3) . . ? C15 N2 C12 106.4(3) . . ? C15 N2 Zn61 127.2(2) . . ? C12 N2 Zn61 126.1(3) . . ? C17 N3 C20 107.1(3) . . ? C17 N3 Zn61 126.6(2) . . ? C20 N3 Zn61 126.2(3) . . ? C5 N4 C22 107.4(3) . . ? C5 N4 Zn61 125.4(2) . . ? C22 N4 Zn61 124.8(3) . . ? N4 C5 C6 126.0(3) . . ? N4 C5 C24 109.3(3) . . ? C6 C5 C24 124.7(4) . . ? C5 C6 C7 125.8(4) . . ? C5 C6 C25 116.5(3) . . ? C7 C6 C25 117.6(4) . . ? N1 C7 C6 125.2(4) . . ? N1 C7 C8 110.4(3) . . ? C6 C7 C8 124.3(4) . . ? C9 C8 C7 107.0(4) . . ? C9 C8 H8 126.5 . . ? C7 C8 H8 126.5 . . ? C8 C9 C10 107.0(4) . . ? C8 C9 H9 126.5 . . ? C10 C9 H9 126.5 . . ? N1 C10 C11 127.5(4) . . ? N1 C10 C9 107.8(3) . . ? C11 C10 C9 124.6(4) . . ? C10 C11 C12 125.4(4) . . ? C10 C11 C34 119.1(4) . . ? C12 C11 C34 115.5(3) . . ? N2 C12 C11 124.9(3) . . ? N2 C12 C13 109.0(3) . . ? C11 C12 C13 126.0(4) . . ? C14 C13 C12 108.1(3) . . ? C14 C13 H13 125.9 . . ? C12 C13 H13 125.9 . . ? C13 C14 C15 106.6(4) . . ? C13 C14 H14 126.7 . . ? C15 C14 H14 126.7 . . ? N2 C15 C16 125.1(3) . . ? N2 C15 C14 109.9(3) . . ? C16 C15 C14 125.1(4) . . ? C15 C16 C17 125.2(4) . . ? C15 C16 C43 118.3(3) . . ? C17 C16 C43 116.5(3) . . ? N3 C17 C16 126.3(4) . . ? N3 C17 C18 109.1(3) . . ? C16 C17 C18 124.6(4) . . ? C19 C18 C17 106.5(4) . . ? C19 C18 H18 126.7 . . ? C17 C18 H18 126.7 . . ? C18 C19 C20 107.7(3) . . ? C18 C19 H19 126.2 . . ? C20 C19 H19 126.2 . . ? N3 C20 C21 124.7(4) . . ? N3 C20 C19 109.6(3) . . ? C21 C20 C19 125.7(3) . . ? C20 C21 C22 126.8(3) . . ? C20 C21 C52 116.3(3) . . ? C22 C21 C52 116.9(3) . . ? N4 C22 C21 125.3(4) . . ? N4 C22 C23 108.7(3) . . ? C21 C22 C23 125.9(4) . . ? C24 C23 C22 107.6(4) . . ? C24 C23 H23 126.2 . . ? C22 C23 H23 126.2 . . ? C23 C24 C5 106.9(4) . . ? C23 C24 H24 126.5 . . ? C5 C24 H24 126.5 . . ? C26 C25 C30 118.2(4) . . ? C26 C25 C6 120.6(3) . . ? C30 C25 C6 120.9(3) . . ? C27 C26 C25 120.4(4) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C26 C27 C28 121.9(4) . . ? C26 C27 H27 119.0 . . ? C28 C27 H27 119.0 . . ? C29 C28 C27 117.6(4) . . ? C29 C28 C31 120.8(3) . . ? C27 C28 C31 121.6(3) . . ? C30 C29 C28 120.8(4) . . ? C30 C29 H29 119.6 . . ? C28 C29 H29 119.6 . . ? C29 C30 C25 120.9(4) . . ? C29 C30 H30 119.5 . . ? C25 C30 H30 119.5 . . ? O32 C31 O33 125.0(4) . . ? O32 C31 C28 118.9(3) . . ? O33 C31 C28 116.2(3) . . ? O32 C31 NA135 70.6(2) . 2 ? O33 C31 NA135 54.4(2) . 2 ? C28 C31 NA135 170.3(3) . 2 ? C31 O32 NA136 147.8(3) . 2 ? C31 O32 NA135 83.1(2) . 2 ? NA136 O32 NA135 77.58(10) 2 2 ? C31 O33 NA171 156.9(3) . 2_545 ? C31 O33 NA135 99.1(2) . 2 ? NA171 O33 NA135 88.18(12) 2_545 2 ? C39 C34 C35 116.9(4) . . ? C39 C34 C11 122.2(4) . . ? C35 C34 C11 120.7(3) . . ? C36 C35 C34 121.8(4) . . ? C36 C35 H35 119.1 . . ? C34 C35 H35 119.1 . . ? C35 C36 C37 120.2(4) . . ? C35 C36 H36 119.9 . . ? C37 C36 H36 119.9 . . ? C36 C37 C38 119.4(4) . . ? C36 C37 C40 123.2(4) . . ? C38 C37 C40 117.4(4) . . ? C39 C38 C37 119.6(4) . . ? C39 C38 H38 120.2 . . ? C37 C38 H38 120.2 . . ? C34 C39 C38 122.1(4) . . ? C34 C39 H39 118.9 . . ? C38 C39 H39 118.9 . . ? O41 C40 O42 124.3(4) . . ? O41 C40 C37 121.8(4) . . ? O42 C40 C37 113.9(4) . . ? C40 O41 NA172 128.4(3) . . ? C40 O42 NA136 151.5(3) . . ? C44 C43 C48 117.9(4) . . ? C44 C43 C16 120.7(3) . . ? C48 C43 C16 121.4(3) . . ? C43 C44 C45 121.1(4) . . ? C43 C44 H44 119.4 . . ? C45 C44 H44 119.4 . . ? C46 C45 C44 120.7(4) . . ? C46 C45 H45 119.7 . . ? C44 C45 H45 119.7 . . ? C45 C46 C47 117.9(4) . . ? C45 C46 C49 122.1(3) . . ? C47 C46 C49 120.0(3) . . ? C48 C47 C46 121.2(4) . . ? C48 C47 H47 119.4 . . ? C46 C47 H47 119.4 . . ? C47 C48 C43 121.2(4) . . ? C47 C48 H48 119.4 . . ? C43 C48 H48 119.4 . . ? O51 C49 O50 121.1(4) . . ? O51 C49 C46 119.3(4) . . ? O50 C49 C46 119.6(3) . . ? O51 C49 NA172 55.2(2) . 4_565 ? O50 C49 NA172 65.9(2) . 4_565 ? C46 C49 NA172 174.5(3) . 4_565 ? C49 O50 NA171 127.9(3) . 4_565 ? C49 O50 NA172 88.0(2) . 4_565 ? NA171 O50 NA172 77.58(9) 4_565 4_565 ? C49 O51 NA172 99.2(3) . 4_565 ? C57 C52 C53 118.7(4) . . ? C57 C52 C21 120.9(3) . . ? C53 C52 C21 120.4(4) . . ? C54 C53 C52 120.5(4) . . ? C54 C53 H53 119.7 . . ? C52 C53 H53 119.7 . . ? C53 C54 C55 120.9(4) . . ? C53 C54 H54 119.5 . . ? C55 C54 H54 119.5 . . ? C54 C55 C56 118.8(4) . . ? C54 C55 C58 120.4(4) . . ? C56 C55 C58 120.8(4) . . ? C57 C56 C55 120.6(4) . . ? C57 C56 H56 119.7 . . ? C55 C56 H56 119.7 . . ? C56 C57 C52 120.5(4) . . ? C56 C57 H57 119.8 . . ? C52 C57 H57 119.8 . . ? O60 C58 O59 124.4(4) . . ? O60 C58 C55 121.9(4) . . ? O59 C58 C55 113.7(4) . . ? C58 O60 NA135 122.8(3) . 3 ? N1 Zn61 N4 88.71(12) . . ? N1 Zn61 N3 163.27(12) . . ? N4 Zn61 N3 89.21(12) . . ? N1 Zn61 N2 89.01(12) . . ? N4 Zn61 N2 165.21(11) . . ? N3 Zn61 N2 88.79(12) . . ? N1 Zn61 N62 97.43(13) . . ? N4 Zn61 N62 97.61(12) . . ? N3 Zn61 N62 99.30(13) . . ? N2 Zn61 N62 97.18(12) . . ? C63 N62 C67 117.4(4) . . ? C63 N62 Zn61 124.1(3) . . ? C67 N62 Zn61 118.5(3) . . ? N62 C63 C64 121.4(6) . . ? N62 C63 H63 119.3 . . ? C64 C63 H63 119.3 . . ? C65 C64 C63 117.7(6) . . ? C65 C64 H64 121.2 . . ? C63 C64 H64 121.2 . . ? C66 C65 C64 122.8(6) . . ? C66 C65 H65 118.6 . . ? C64 C65 H65 118.6 . . ? C65 C66 C67 116.4(8) . . ? C65 C66 H66 121.8 . . ? C67 C66 H66 121.8 . . ? N62 C67 C66 124.3(6) . . ? N62 C67 H67 117.8 . . ? C66 C67 H67 117.8 . . ? C69 C68 C73 120.0 . . ? C69 C68 H68 120.1 . . ? C73 C68 H68 119.9 . . ? C70 C69 C68 120.0 . . ? C70 C69 H69 120.0 . . ? C68 C69 H69 120.0 . . ? C69 C70 N71 120.0 . . ? C69 C70 H70 120.0 . . ? N71 C70 H70 120.0 . . ? C72 N71 C70 120.0 . . ? C72 N71 ZN134 122.0(2) . . ? C70 N71 ZN134 117.9(2) . . ? N71 C72 C73 120.0 . . ? N71 C72 H72 120.0 . . ? C73 C72 H72 120.0 . . ? C72 C73 C68 120.0 . . ? C72 C73 H73 119.9 . . ? C68 C73 H73 120.1 . . ? C80 N74 C83 106.7(4) . . ? C80 N74 ZN134 126.8(3) . . ? C83 N74 ZN134 126.3(3) . . ? C85 N75 C88 107.7(4) . . ? C85 N75 ZN134 124.2(3) . . ? C88 N75 ZN134 124.6(3) . . ? C93 N76 C90 107.1(3) . . ? C93 N76 ZN134 127.2(3) . . ? C90 N76 ZN134 125.7(3) . . ? C95 N77 C78 107.0(4) . . ? C95 N77 ZN134 126.3(3) . . ? C78 N77 ZN134 126.1(3) . . ? C79 C78 N77 124.4(4) . . ? C79 C78 C97 126.7(4) . . ? N77 C78 C97 108.8(4) . . ? C78 C79 C80 127.4(4) . . ? C78 C79 C98 116.9(4) . . ? C80 C79 C98 115.7(4) . . ? N74 C80 C79 124.9(4) . . ? N74 C80 C81 109.0(4) . . ? C79 C80 C81 126.0(4) . . ? C82 C81 C80 108.2(4) . . ? C82 C81 H81 125.9 . . ? C80 C81 H81 125.9 . . ? C81 C82 C83 106.6(4) . . ? C81 C82 H82 126.7 . . ? C83 C82 H82 126.7 . . ? N74 C83 C84 125.3(4) . . ? N74 C83 C82 109.3(4) . . ? C84 C83 C82 125.3(5) . . ? C85 C84 C83 125.3(4) . . ? C85 C84 C107 117.3(4) . . ? C83 C84 C107 117.4(4) . . ? N75 C85 C84 126.0(4) . . ? N75 C85 C86 108.6(4) . . ? C84 C85 C86 125.4(4) . . ? C87 C86 C85 107.8(4) . . ? C87 C86 H86 126.1 . . ? C85 C86 H86 126.1 . . ? C86 C87 C88 107.3(4) . . ? C86 C87 H87 126.3 . . ? C88 C87 H87 126.4 . . ? N75 C88 C89 124.2(4) . . ? N75 C88 C87 108.5(4) . . ? C89 C88 C87 127.3(4) . . ? C90 C89 C88 126.6(4) . . ? C90 C89 C116 118.2(4) . . ? C88 C89 C116 115.2(4) . . ? C89 C90 N76 125.8(4) . . ? C89 C90 C91 127.1(4) . . ? N76 C90 C91 107.0(4) . . ? C92 C91 C90 108.5(4) . . ? C92 C91 H91 125.8 . . ? C90 C91 H91 125.8 . . ? C91 C92 C93 107.0(4) . . ? C91 C92 H92 126.5 . . ? C93 C92 H92 126.5 . . ? N76 C93 C92 110.4(4) . . ? N76 C93 C94 125.1(4) . . ? C92 C93 C94 124.5(4) . . ? C95 C94 C93 125.7(4) . . ? C95 C94 C125 117.4(4) . . ? C93 C94 C125 116.8(4) . . ? N77 C95 C94 125.3(4) . . ? N77 C95 C96 109.5(4) . . ? C94 C95 C96 125.1(4) . . ? C97 C96 C95 107.4(4) . . ? C97 C96 H96 126.3 . . ? C95 C96 H96 126.3 . . ? C96 C97 C78 107.2(4) . . ? C96 C97 H97 126.4 . . ? C78 C97 H97 126.4 . . ? C103 C98 C99 117.3(5) . . ? C103 C98 C79 122.7(4) . . ? C99 C98 C79 120.0(4) . . ? C98 C99 C100 119.6(5) . . ? C98 C99 H99 120.2 . . ? C100 C99 H99 120.2 . . ? C101 C100 C99 122.2(5) . . ? C101 C100 H100 118.8 . . ? C99 C100 H100 119.0 . . ? C100 C101 C102 116.4(5) . . ? C100 C101 C104 119.2(4) . . ? C102 C101 C104 124.4(4) . . ? C103 C102 C101 120.9(5) . . ? C103 C102 H102 119.6 . . ? C101 C102 H102 119.5 . . ? C98 C103 C102 123.4(5) . . ? C98 C103 H103 118.3 . . ? C102 C103 H103 118.3 . . ? O105 C104 O106 123.3(4) . . ? O105 C104 C101 122.6(4) . . ? O106 C104 C101 114.1(4) . . ? C104 O105 NA136 130.9(3) . 3_565 ? C104 O106 NA172 157.9(3) . 3_565 ? C108 C107 C112 116.0(4) . . ? C108 C107 C84 121.4(4) . . ? C112 C107 C84 122.5(4) . . ? C107 C108 C109 123.5(4) . . ? C107 C108 H108 118.2 . . ? C109 C108 H108 118.2 . . ? C110 C109 C108 118.5(4) . . ? C110 C109 H109 120.7 . . ? C108 C109 H109 120.8 . . ? C111 C110 C109 119.3(4) . . ? C111 C110 C113 121.5(4) . . ? C109 C110 C113 119.3(4) . . ? C110 C111 C112 121.3(5) . . ? C110 C111 H111 119.3 . . ? C112 C111 H111 119.3 . . ? C111 C112 C107 121.3(5) . . ? C111 C112 H112 119.3 . . ? C107 C112 H112 119.3 . . ? O114 C113 O115 124.4(4) . . ? O114 C113 C110 119.9(4) . . ? O115 C113 C110 115.6(4) . . ? O114 C113 NA171 69.8(2) . 4_465 ? O115 C113 NA171 54.9(2) . 4_465 ? C110 C113 NA171 168.5(3) . 4_465 ? C113 O114 NA172 152.2(3) . 4_465 ? C113 O114 NA171 84.0(3) . 4_465 ? NA172 O114 NA171 78.07(10) 4_465 4_465 ? C113 O115 NA135 149.3(3) . 4_455 ? C113 O115 NA171 98.4(3) . 4_465 ? NA135 O115 NA171 87.50(13) 4_455 4_465 ? C117 C116 C121 118.6(4) . . ? C117 C116 C89 120.8(4) . . ? C121 C116 C89 120.5(4) . . ? C118 C117 C116 120.6(4) . . ? C118 C117 H117 119.7 . . ? C116 C117 H117 119.7 . . ? C117 C118 C119 121.5(5) . . ? C117 C118 H118 119.2 . . ? C119 C118 H118 119.3 . . ? C120 C119 C118 118.8(4) . . ? C120 C119 C122 120.3(4) . . ? C118 C119 C122 120.9(4) . . ? C119 C120 C121 120.5(4) . . ? C119 C120 H120 119.7 . . ? C121 C120 H120 119.8 . . ? C120 C121 C116 119.8(5) . . ? C120 C121 H121 120.1 . . ? C116 C121 H121 120.1 . . ? O124 C122 O123 122.6(4) . . ? O124 C122 C119 122.6(4) . . ? O123 C122 C119 114.7(4) . . ? C122 O124 NA171 127.4(3) . 1_444 ? C130 C125 C126 116.5(4) . . ? C130 C125 C94 120.7(4) . . ? C126 C125 C94 122.7(4) . . ? C125 C126 C127 122.8(4) . . ? C125 C126 H126 118.6 . . ? C127 C126 H126 118.6 . . ? C128 C127 C126 120.5(4) . . ? C128 C127 H127 119.8 . . ? C126 C127 H127 119.8 . . ? C129 C128 C127 115.7(4) . . ? C129 C128 C131 121.8(4) . . ? C127 C128 C131 122.4(4) . . ? C130 C129 C128 122.9(5) . . ? C130 C129 H129 118.5 . . ? C128 C129 H129 118.6 . . ? C125 C130 C129 121.6(5) . . ? C125 C130 H130 119.2 . . ? C129 C130 H130 119.2 . . ? O133 C131 O132 121.0(4) . . ? O133 C131 C128 120.6(4) . . ? O132 C131 C128 118.4(3) . . ? O133 C131 NA136 54.2(2) . 2_554 ? O132 C131 NA136 66.8(2) . 2_554 ? C128 C131 NA136 174.7(3) . 2_554 ? C131 O132 NA135 137.9(3) . 2_554 ? C131 O132 NA136 87.1(2) . 2_554 ? NA135 O132 NA136 77.42(9) 2_554 2_554 ? C131 O133 NA136 100.7(3) . 2_554 ? N71 ZN134 N74 96.90(18) . . ? N71 ZN134 N76 99.02(18) . . ? N74 ZN134 N76 164.08(16) . . ? N71 ZN134 N77 97.02(15) . . ? N74 ZN134 N77 89.05(14) . . ? N76 ZN134 N77 89.02(13) . . ? N71 ZN134 N75 94.27(14) . . ? N74 ZN134 N75 89.63(14) . . ? N76 ZN134 N75 89.18(14) . . ? N77 ZN134 N75 168.71(15) . . ? O115 NA135 O132 127.93(13) 4_656 2_554 ? O115 NA135 O33 91.94(10) 4_656 2 ? O132 NA135 O33 140.12(10) 2_554 2 ? O115 NA135 O60 93.20(10) 4_656 3 ? O132 NA135 O60 88.05(9) 2_554 3 ? O33 NA135 O60 89.26(13) 2 3 ? O115 NA135 O170 87.36(12) 4_656 . ? O132 NA135 O170 90.55(11) 2_554 . ? O33 NA135 O170 92.07(13) 2 . ? O60 NA135 O170 178.54(14) 3 . ? O115 NA135 O32 138.80(11) 4_656 2 ? O132 NA135 O32 89.79(8) 2_554 2 ? O33 NA135 O32 52.87(10) 2 2 ? O60 NA135 O32 105.42(12) 3 2 ? O170 NA135 O32 74.95(11) . 2 ? O115 NA135 C31 116.07(10) 4_656 2 ? O132 NA135 C31 115.17(10) 2_554 2 ? O33 NA135 C31 26.59(10) 2 2 ? O60 NA135 C31 98.42(13) 3 2 ? O170 NA135 C31 82.53(13) . 2 ? O32 NA135 C31 26.28(10) 2 2 ? O115 NA135 NA136 138.01(11) 4_656 . ? O132 NA135 NA136 56.55(8) 2_554 . ? O33 NA135 NA136 95.82(9) 2 . ? O60 NA135 NA136 128.00(10) 3 . ? O170 NA135 NA136 51.25(8) . . ? O32 NA135 NA136 46.14(7) 2 . ? C31 NA135 NA136 70.48(9) 2 . ? O115 NA135 NA171 47.12(9) 4_656 1_545 ? O132 NA135 NA171 174.74(10) 2_554 1_545 ? O33 NA135 NA171 44.85(8) 2 1_545 ? O60 NA135 NA171 90.44(9) 3 1_545 ? O170 NA135 NA171 90.92(9) . 1_545 ? O32 NA135 NA171 95.47(8) 2 1_545 ? C31 NA135 NA171 70.04(9) 2 1_545 ? NA136 NA135 NA171 127.81(7) . 1_545 ? O32 NA136 O105 129.43(10) 2 3_565 ? O32 NA136 O133 140.59(10) 2 2_554 ? O105 NA136 O133 89.53(12) 3_565 2_554 ? O32 NA136 O42 94.38(12) 2 . ? O105 NA136 O42 82.20(8) 3_565 . ? O133 NA136 O42 97.10(10) 2_554 . ? O32 NA136 O170 80.70(12) 2 . ? O105 NA136 O170 94.73(11) 3_565 . ? O133 NA136 O170 91.70(13) 2_554 . ? O42 NA136 O170 170.64(14) . . ? O32 NA136 O132 89.48(9) 2 2_554 ? O105 NA136 O132 140.02(12) 3_565 2_554 ? O133 NA136 O132 51.11(10) 2_554 2_554 ? O42 NA136 O132 106.57(9) . 2_554 ? O170 NA136 O132 81.47(10) . 2_554 ? O32 NA136 C131 115.53(10) 2 2_554 ? O105 NA136 C131 114.42(12) 3_565 2_554 ? O133 NA136 C131 25.07(10) 2_554 2_554 ? O42 NA136 C131 102.55(10) . 2_554 ? O170 NA136 C131 86.77(12) . 2_554 ? O132 NA136 C131 26.05(9) 2_554 2_554 ? O32 NA136 NA135 56.28(8) 2 . ? O105 NA136 NA135 144.48(10) 3_565 . ? O133 NA136 NA135 89.45(10) 2_554 . ? O42 NA136 NA135 133.10(9) . . ? O170 NA136 NA135 49.82(8) . . ? O132 NA136 NA135 46.03(6) 2_554 . ? C131 NA136 NA135 67.69(9) 2_554 . ? O145 NA137 O148 70.32(16) . . ? O145 NA137 O151 137.30(19) . . ? O148 NA137 O151 69.32(18) . . ? O145 NA137 O161 72.54(15) . . ? O148 NA137 O161 95.77(18) . . ? O151 NA137 O161 124.82(15) . . ? O145 NA137 O167 121.38(16) . . ? O148 NA137 O167 131.6(2) . . ? O151 NA137 O167 77.98(18) . . ? O161 NA137 O167 132.5(2) . . ? O145 NA137 O154 130.19(16) . . ? O148 NA137 O154 94.52(13) . . ? O151 NA137 O154 66.71(16) . . ? O161 NA137 O154 61.85(15) . . ? O167 NA137 O154 104.41(16) . . ? O145 NA137 O138 64.40(12) . . ? O148 NA137 O138 84.22(13) . . ? O151 NA137 O138 98.07(15) . . ? O161 NA137 O138 134.23(14) . . ? O167 NA137 O138 65.75(14) . . ? O154 NA137 O138 163.92(16) . . ? O145 NA137 O164 84.32(18) . . ? O148 NA137 O164 150.3(2) . . ? O151 NA137 O164 138.2(2) . . ? O161 NA137 O164 60.91(19) . . ? O167 NA137 O164 74.9(2) . . ? O154 NA137 O164 90.10(16) . . ? O138 NA137 O164 98.95(16) . . ? O145 NA137 C165 100.3(2) . . ? O148 NA137 C165 170.2(2) . . ? O151 NA137 C165 119.0(2) . . ? O161 NA137 C165 83.7(3) . . ? O167 NA137 C165 50.5(3) . . ? O154 NA137 C165 93.87(19) . . ? O138 NA137 C165 89.1(2) . . ? O164 NA137 C165 24.5(2) . . ? O145 NA137 C168 111.58(18) . . ? O148 NA137 C168 108.2(2) . . ? O151 NA137 C168 69.43(18) . . ? O161 NA137 C168 155.7(2) . . ? O167 NA137 C168 24.3(2) . . ? O154 NA137 C168 118.22(19) . . ? O138 NA137 C168 48.06(17) . . ? O164 NA137 C168 95.2(2) . . ? C165 NA137 C168 72.0(3) . . ? C139 O138 C169 117.4(4) . . ? C139 O138 NA137 114.0(3) . . ? C169 O138 NA137 115.0(3) . . ? O138 C139 C144 115.7(5) . . ? O138 C139 C140 122.9(5) . . ? C144 C139 C140 121.4(5) . . ? C141 C140 C139 117.8(6) . . ? C141 C140 H140 121.1 . . ? C139 C140 H140 121.1 . . ? C142 C141 C140 123.1(6) . . ? C142 C141 H141 118.6 . . ? C140 C141 H141 118.3 . . ? C141 C142 C143 119.9(7) . . ? C141 C142 H142 119.9 . . ? C143 C142 H142 120.2 . . ? C144 C143 C142 120.1(7) . . ? C144 C143 H143 120.1 . . ? C142 C143 H143 119.8 . . ? C139 C144 O145 120.5(5) . . ? C139 C144 C143 117.4(6) . . ? O145 C144 C143 122.0(6) . . ? C144 O145 C146 117.6(5) . . ? C144 O145 NA137 118.4(3) . . ? C146 O145 NA137 108.1(4) . . ? C147 C146 O145 104.0(8) . . ? C147 C146 H14A 111.0 . . ? O145 C146 H14A 110.9 . . ? C147 C146 H14B 111.0 . . ? O145 C146 H14B 111.0 . . ? H14A C146 H14B 108.9 . . ? C146 C147 O148 109.4(6) . . ? C146 C147 H14C 109.7 . . ? O148 C147 H14C 109.8 . . ? C146 C147 H14D 109.8 . . ? O148 C147 H14D 109.9 . . ? H14C C147 H14D 108.2 . . ? C149 O148 C147 115.6(6) . . ? C149 O148 NA137 108.7(4) . . ? C147 O148 NA137 108.6(4) . . ? O148 C149 C150 108.8(6) . . ? O148 C149 H14E 109.8 . . ? C150 C149 H14E 110.2 . . ? O148 C149 H14F 109.7 . . ? C150 C149 H14F 110.0 . . ? H14E C149 H14F 108.3 . . ? O151 C150 C149 106.9(6) . . ? O151 C150 H15A 110.5 . . ? C149 C150 H15A 110.0 . . ? O151 C150 H15B 110.6 . . ? C149 C150 H15B 110.1 . . ? H15A C150 H15B 108.6 . . ? C150 O151 C152 114.6(5) . . ? C150 O151 NA137 116.2(5) . . ? C152 O151 NA137 107.1(4) . . ? C153 C152 O151 110.0(6) . . ? C153 C152 H15C 109.6 . . ? O151 C152 H15C 109.7 . . ? C153 C152 H15D 109.6 . . ? O151 C152 H15D 109.7 . . ? H15C C152 H15D 108.2 . . ? O154 C153 C152 109.6(6) . . ? O154 C153 H15E 109.6 . . ? C152 C153 H15E 109.7 . . ? O154 C153 H15F 109.8 . . ? C152 C153 H15F 109.9 . . ? H15E C153 H15F 108.2 . . ? C153 O154 C155 117.1(5) . . ? C153 O154 NA137 115.1(4) . . ? C155 O154 NA137 117.0(3) . . ? C160 C155 C156 124.9(8) . . ? C160 C155 O154 116.1(6) . . ? C156 C155 O154 118.9(7) . . ? C157 C156 C155 117.5(8) . . ? C157 C156 H156 121.2 . . ? C155 C156 H156 121.3 . . ? C156 C157 C158 119.8(6) . . ? C156 C157 H157 120.0 . . ? C158 C157 H157 120.2 . . ? C159 C158 C157 123.0(8) . . ? C159 C158 H158 118.6 . . ? C157 C158 H158 118.4 . . ? C158 C159 C160 117.1(7) . . ? C158 C159 H159 121.4 . . ? C160 C159 H159 121.5 . . ? C155 C160 O161 116.7(8) . . ? C155 C160 C159 117.6(6) . . ? O161 C160 C159 125.6(7) . . ? C162 O161 C160 113.1(6) . . ? C162 O161 NA137 118.1(5) . . ? C160 O161 NA137 123.7(4) . . ? O161 C162 C163 102.6(9) . . ? O161 C162 H16A 111.1 . . ? C163 C162 H16A 111.5 . . ? O161 C162 H16B 111.1 . . ? C163 C162 H16B 111.5 . . ? H16A C162 H16B 108.9 . . ? C162 C163 O164 109.7(9) . . ? C162 C163 H16C 109.4 . . ? O164 C163 H16C 109.9 . . ? C162 C163 H16D 109.6 . . ? O164 C163 H16D 110.0 . . ? H16C C163 H16D 108.2 . . ? C165 O164 C163 145.5(8) . . ? C165 O164 NA137 83.2(6) . . ? C163 O164 NA137 108.3(5) . . ? O164 C165 C166 159.7(10) . . ? O164 C165 NA137 72.3(6) . . ? C166 C165 NA137 98.7(5) . . ? O164 C165 H16E 96.3 . . ? C166 C165 H16E 96.6 . . ? NA137 C165 H16E 161.5 . . ? O164 C165 H16F 95.9 . . ? C166 C165 H16F 96.2 . . ? NA137 C165 H16F 64.3 . . ? H16E C165 H16F 103.7 . . ? C165 C166 O167 95.3(6) . . ? C165 C166 H16G 112.4 . . ? O167 C166 H16G 113.0 . . ? C165 C166 H16H 112.2 . . ? O167 C166 H16H 113.0 . . ? H16G C166 H16H 110.3 . . ? C168 O167 C166 122.6(7) . . ? C168 O167 NA137 106.2(5) . . ? C166 O167 NA137 112.4(6) . . ? O167 C168 C169 116.9(7) . . ? O167 C168 NA137 49.5(4) . . ? C169 C168 NA137 91.8(4) . . ? O167 C168 H16I 107.9 . . ? C169 C168 H16I 108.4 . . ? NA137 C168 H16I 156.0 . . ? O167 C168 H16J 107.5 . . ? C169 C168 H16J 108.3 . . ? NA137 C168 H16J 77.2 . . ? H16I C168 H16J 107.4 . . ? O138 C169 C168 104.2(5) . . ? O138 C169 H16K 110.9 . . ? C168 C169 H16K 110.8 . . ? O138 C169 H16L 111.0 . . ? C168 C169 H16L 110.9 . . ? H16K C169 H16L 109.0 . . ? NA135 O170 NA136 78.93(11) . . ? NA135 O170 H170 121.5 . . ? NA136 O170 H170 110.4 . . ? O33 NA171 O50 129.43(13) 2_565 4_566 ? O33 NA171 O115 92.32(10) 2_565 4_666 ? O50 NA171 O115 137.90(11) 4_566 4_666 ? O33 NA171 O124 92.59(10) 2_565 1_666 ? O50 NA171 O124 87.52(10) 4_566 1_666 ? O115 NA171 O124 85.07(13) 4_666 1_666 ? O33 NA171 O173 87.84(13) 2_565 . ? O50 NA171 O173 90.81(12) 4_566 . ? O115 NA171 O173 96.71(14) 4_666 . ? O124 NA171 O173 178.15(15) 1_666 . ? O33 NA171 O114 137.97(11) 2_565 4_666 ? O50 NA171 O114 89.85(8) 4_566 4_666 ? O115 NA171 O114 52.79(10) 4_666 4_666 ? O124 NA171 O114 105.01(13) 1_666 4_666 ? O173 NA171 O114 75.77(12) . 4_666 ? O33 NA171 C113 115.46(11) 2_565 4_666 ? O50 NA171 C113 114.70(11) 4_566 4_666 ? O115 NA171 C113 26.64(11) 4_666 4_666 ? O124 NA171 C113 96.87(14) 1_666 4_666 ? O173 NA171 C113 84.56(14) . 4_666 ? O114 NA171 C113 26.22(11) 4_666 4_666 ? O33 NA171 NA172 140.37(11) 2_565 . ? O50 NA171 NA172 56.07(8) 4_566 . ? O115 NA171 NA172 97.04(10) 4_666 . ? O124 NA171 NA172 126.46(11) 1_666 . ? O173 NA171 NA172 52.90(9) . . ? O114 NA171 NA172 45.92(7) 4_666 . ? C113 NA171 NA172 70.82(11) 4_666 . ? O33 NA171 NA135 46.96(9) 2_565 1_565 ? O50 NA171 NA135 175.23(10) 4_566 1_565 ? O115 NA171 NA135 45.38(8) 4_666 1_565 ? O124 NA171 NA135 89.52(10) 1_666 1_565 ? O173 NA171 NA135 92.09(10) . 1_565 ? O114 NA171 NA135 94.53(8) 4_666 1_565 ? C113 NA171 NA135 69.37(11) 4_666 1_565 ? NA172 NA171 NA135 128.62(7) . 1_565 ? O114 NA172 O41 117.83(11) 4_666 . ? O114 NA172 O51 140.60(10) 4_666 4_566 ? O41 NA172 O51 99.47(12) . 4_566 ? O114 NA172 O106 100.09(12) 4_666 3_565 ? O41 NA172 O106 81.66(9) . 3_565 ? O51 NA172 O106 97.29(10) 4_566 3_565 ? O114 NA172 O173 79.89(12) 4_666 . ? O41 NA172 O173 96.60(12) . . ? O51 NA172 O173 83.87(13) 4_566 . ? O106 NA172 O173 178.04(13) 3_565 . ? O114 NA172 O50 90.14(9) 4_666 4_566 ? O41 NA172 O50 151.16(13) . 4_566 ? O51 NA172 O50 51.72(9) 4_566 4_566 ? O106 NA172 O50 101.28(10) 3_565 4_566 ? O173 NA172 O50 80.68(10) . 4_566 ? O114 NA172 C49 115.72(10) 4_666 4_566 ? O41 NA172 C49 125.05(14) . 4_566 ? O51 NA172 C49 25.60(10) 4_566 4_566 ? O106 NA172 C49 100.51(10) 3_565 4_566 ? O173 NA172 C49 81.22(12) . 4_566 ? O50 NA172 C49 26.12(9) 4_566 4_566 ? O114 NA172 NA171 56.02(8) 4_666 . ? O41 NA172 NA171 144.69(10) . . ? O51 NA172 NA171 86.43(9) 4_566 . ? O106 NA172 NA171 132.45(10) 3_565 . ? O173 NA172 NA171 49.11(9) . . ? O50 NA172 NA171 46.35(7) 4_566 . ? C49 NA172 NA171 65.36(9) 4_566 . ? NA171 O173 NA172 77.99(12) . . ? NA171 O173 H173 124.6 . . ? NA172 O173 H173 122.2 . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 23.25 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.766 _refine_diff_density_min -1.086 _refine_diff_density_rms 0.080 #===END==================================================================