# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 188/251 #=============================================================================== data_global #=============================================================================== _audit_creation_date 11-02-00 # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondance ; ; _publ_contact_author_address # Address of author for correspondance ; ; _publ_contact_author_phone 'xxxxxxxxxx' _publ_contact_author_fax 'xxxxxxxxxx' _publ_contact_author_email xxx@xx.xx.xx _publ_requested_journal 'Acta Crystallographica C' _publ_contact_letter ; Please consider this CIF submission for publication as a new structure paper in Acta Crystallographica Section C. The figures, chemical structure diagram (scheme), Transfert of Copyright Agreement form and structure factors will be sent on receipt of your acknowledgement letter ; _publ_requested_category FM #=============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Dupont Karl' #<--'Last name, first name' ; Research School of Chemistry National Laboratory Ouchnock Islandia ; # 4. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. OpenMoleN, Interactive Intelligent Structure solution (1997) Nonius B.V., Delft, The Netherlands. KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands. Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #=============================================================================== # If more than one structure is reported, sections 5-10 should be filled in # per structure. For each data set, replace the ? in the data_? line below # by a unique identifier. data_st550 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C171 H216 B2 F8 N4 Na2 O16 P4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C171 H216 B2 F8 N4 Na2 O16 P4' _chemical_formula_weight 2927.13 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1 H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1 B ? 0.000 0.001 International_Tables_Vol_IV_Table_2.3.1 F ? 0.014 0.010 International_Tables_Vol_IV_Table_2.3.1 N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1 Na ? 0.030 0.025 International_Tables_Vol_IV_Table_2.3.1 O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1 P ? 0.090 0.095 International_Tables_Vol_IV_Table_2.3.1 #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 27.739(1) _cell_length_b 24.1268(5) _cell_length_c 12.2940(5) _cell_angle_alpha 90 _cell_angle_beta 92.051(6) _cell_angle_gamma 90 _cell_volume 8222.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 173 _cell_measurement_reflns_used 19248 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 27.5 _cell_special_details ; Cell parameters refined using Scalepack part of DENZO Z. Otwinowski, W. Minor, 1997 ; _exptl_crystal_description prism _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.18 _exptl_crystal_density_method 'none' _exptl_crystal_F_000 3124 _exptl_absorpt_coefficient_mu 0.122 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_source xray_tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; 19248 reflections were collected using program Collect ("Collect" Data collection software, Nonius B.V., 1998) The conditions were as follow : crystal to detector distance = 36. mm. Scan angle = 1.2 deg 1 scans of 119 sec per frame. Data collection was divided into 4 set(s) with the following starting angles and number of frames : Set 1 Theta = 6.40 Omega = 0.00 Kappa = 0.00 151 frames Set 2 Theta = -1.60 Kappa = -136.00 Phi = 0.00 32 frames Set 3 Theta = -6.40 Kappa = 0.00 Phi = 0.00 40 frames Set 4 Theta = -6.40 Kappa = -76.00 Phi = 0.00 26 frames Friedel pairs were averaged. Internal R = 0.08 ; _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 19248 _diffrn_reflns_av_R_equivalents 0.080 _diffrn_reflns_av_sigmaI/netI 0.333 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 2.5 _diffrn_reflns_theta_max 27.47 _reflns_number_total 19248 _reflns_number_gt 9213 _reflns_threshold_expression >3.0\s(I) _computing_structure_solution Direct_methods_(SIR,_Burla_et_al.,_1989) _computing_structure_refinement LSFM_OpenMoleN_(_1997) _computing_molecular_graphics ? _computing_publication_material CIFGEN_IN_OpenMoleN_(_1997) #=============================================================================== # 8. REFINEMENT DATA _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme '4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 9213 _refine_ls_number_parameters 921 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.153 _refine_ls_R_factor_gt 0.058 _refine_ls_wR_factor_all 1.068 _refine_ls_wR_factor_ref 0.081 _refine_ls_goodness_of_fit_all ***** _refine_ls_goodness_of_fit_ref 1.485 _refine_ls_shift/su_max 0.047 _refine_ls_shift/esd_mean 0.001 _refine_diff_density_max 0.541 _refine_diff_density_min -0.081 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol NA 0.81404(4) 0.00739(5) 0.88171(9) 0.0296(6) 1.000 Uani ? ? Na C1 0.7136(1) -0.1286(1) 0.8496(2) 0.025(2) 1.000 Uani ? ? C C2 0.6686(1) -0.1518(1) 0.8250(2) 0.030(2) 1.000 Uani ? ? C C3 0.6423(1) -0.1409(1) 0.7288(2) 0.030(2) 1.000 Uani ? ? C C4 0.6626(1) -0.1024(1) 0.6583(2) 0.030(2) 1.000 Uani ? ? C C5 0.7068(1) -0.0768(1) 0.6788(2) 0.024(2) 1.000 Uani ? ? C C6 0.7332(1) -0.0932(1) 0.7723(2) 0.024(2) 1.000 Uani ? ? C C7 0.5946(1) -0.1697(2) 0.6984(3) 0.043(2) 1.000 Uani ? ? C C8 0.5576(2) -0.1285(2) 0.6483(4) 0.066(3) 1.000 Uani ? ? C C9 0.5718(1) -0.1975(2) 0.7958(3) 0.057(3) 1.000 Uani ? ? C C10 0.6049(2) -0.2145(2) 0.6126(3) 0.064(3) 1.000 Uani ? ? C O1 0.77995(7) -0.07214(9) 0.7927(1) 0.025(1) 1.000 Uani ? ? O C11 0.8161(1) -0.0947(1) 0.7222(2) 0.028(2) 1.000 Uani ? ? C P1 0.85132(3) -0.15044(4) 0.78604(6) 0.0281(4) 1.000 Uani ? ? P O2 0.87211(9) -0.1362(1) 0.8953(2) 0.042(1) 1.000 Uani ? ? O C12 0.8157(1) -0.2127(1) 0.7866(2) 0.028(2) 1.000 Uani ? ? C C13 0.7784(1) -0.2250(1) 0.7112(3) 0.037(2) 1.000 Uani ? ? C C14 0.7546(1) -0.2754(2) 0.7140(3) 0.045(2) 1.000 Uani ? ? C C15 0.7680(1) -0.3148(2) 0.7914(3) 0.050(2) 1.000 Uani ? ? C C16 0.8046(2) -0.3036(2) 0.8657(3) 0.057(2) 1.000 Uani ? ? C C17 0.8275(1) -0.2526(2) 0.8650(3) 0.046(2) 1.000 Uani ? ? C C18 0.8967(1) -0.1614(1) 0.6849(2) 0.028(2) 1.000 Uani ? ? C C19 0.9304(1) -0.1206(2) 0.6711(3) 0.057(2) 1.000 Uani ? ? C C20 0.9659(2) -0.1267(2) 0.5948(4) 0.074(3) 1.000 Uani ? ? C C21 0.9682(1) -0.1748(2) 0.5342(3) 0.057(2) 1.000 Uani ? ? C C22 0.9354(1) -0.2159(2) 0.5476(3) 0.051(2) 1.000 Uani ? ? C C23 0.8988(1) -0.2091(2) 0.6224(3) 0.041(2) 1.000 Uani ? ? C C24 0.7234(1) -0.0299(1) 0.6054(2) 0.026(2) 1.000 Uani ? ? C C25 0.7000(1) 0.0245(1) 0.6378(2) 0.023(2) 1.000 Uani ? ? C C26 0.6523(1) 0.0358(1) 0.6044(2) 0.027(2) 1.000 Uani ? ? C C27 0.6276(1) 0.0832(1) 0.6371(2) 0.029(2) 1.000 Uani ? ? C C28 0.6526(1) 0.1188(1) 0.7091(2) 0.027(2) 1.000 Uani ? ? C C29 0.6999(1) 0.1101(1) 0.7444(2) 0.024(2) 1.000 Uani ? ? C C30 0.7239(1) 0.0633(1) 0.7046(2) 0.024(2) 1.000 Uani ? ? C C31 0.5763(1) 0.0970(2) 0.5931(3) 0.036(2) 1.000 Uani ? ? C C32 0.5812(2) 0.1395(3) 0.5031(5) 0.135(4) 1.000 Uani ? ? C C33 0.5465(2) 0.1250(3) 0.6761(4) 0.082(3) 1.000 Uani ? ? C C34 0.5503(2) 0.0483(2) 0.5488(6) 0.104(4) 1.000 Uani ? ? C O3 0.77292(7) 0.05534(8) 0.7333(1) 0.025(1) 1.000 Uani ? ? O C35 0.8030(1) 0.0858(1) 0.6605(2) 0.029(2) 1.000 Uani ? ? C C36 0.8550(1) 0.0683(1) 0.6810(2) 0.031(2) 1.000 Uani ? ? C O4 0.86559(8) 0.0326(1) 0.7499(2) 0.037(1) 1.000 Uani ? ? O N1 0.8879(1) 0.0931(1) 0.6214(2) 0.041(2) 1.000 Uani ? ? N C37 0.8772(1) 0.1368(2) 0.5393(3) 0.052(2) 1.000 Uani ? ? C C38 0.8899(2) 0.1223(2) 0.4261(3) 0.075(3) 1.000 Uani ? ? C C39 0.9392(1) 0.0798(2) 0.6457(3) 0.061(3) 1.000 Uani ? ? C C40 0.9546(2) 0.0295(2) 0.5898(4) 0.082(3) 1.000 Uani ? ? C C41 0.7242(1) 0.1496(1) 0.8272(2) 0.027(2) 1.000 Uani ? ? C C42 0.7101(1) 0.1357(1) 0.9428(2) 0.026(2) 1.000 Uani ? ? C C43 0.6665(1) 0.1548(1) 0.9826(2) 0.032(2) 1.000 Uani ? ? C C44 0.6514(1) 0.1422(1) 1.0872(3) 0.035(2) 1.000 Uani ? ? C C45 0.6809(1) 0.1060(1) 1.1492(2) 0.034(2) 1.000 Uani ? ? C C46 0.7240(1) 0.0845(1) 1.1129(2) 0.027(2) 1.000 Uani ? ? C C47 0.7395(1) 0.1029(1) 1.0109(2) 0.025(2) 1.000 Uani ? ? C C48 0.6059(1) 0.1675(2) 1.1336(3) 0.046(2) 1.000 Uani ? ? C C49 0.5766(2) 0.1228(2) 1.1905(4) 0.070(3) 1.000 Uani ? ? C C50 0.5733(2) 0.1939(2) 1.0463(3) 0.073(3) 1.000 Uani ? ? C C51 0.6214(2) 0.2116(2) 1.2185(3) 0.064(3) 1.000 Uani ? ? C O5 0.78539(7) 0.08697(9) 0.9764(2) 0.026(1) 1.000 Uani ? ? O C52 0.8248(1) 0.1157(1) 1.0307(2) 0.031(2) 1.000 Uani ? ? C P2 0.84614(3) 0.17776(4) 0.96011(6) 0.0294(4) 1.000 Uani ? ? P O6 0.85739(8) 0.1678(1) 0.8449(2) 0.039(1) 1.000 Uani ? ? O C53 0.8987(1) 0.1947(1) 1.0461(2) 0.032(2) 1.000 Uani ? ? C C54 0.8963(1) 0.2271(2) 1.1402(3) 0.042(2) 1.000 Uani ? ? C C55 0.9379(1) 0.2366(2) 1.2058(3) 0.050(2) 1.000 Uani ? ? C C56 0.9809(1) 0.2130(2) 1.1789(3) 0.056(2) 1.000 Uani ? ? C C57 0.9838(1) 0.1804(2) 1.0865(3) 0.051(2) 1.000 Uani ? ? C C58 0.9424(1) 0.1718(2) 1.0201(3) 0.045(2) 1.000 Uani ? ? C C59 0.8019(1) 0.2327(1) 0.9727(2) 0.029(2) 1.000 Uani ? ? C C60 0.7967(1) 0.2699(2) 0.8861(3) 0.040(2) 1.000 Uani ? ? C C61 0.7636(2) 0.3132(2) 0.8896(3) 0.054(2) 1.000 Uani ? ? C C62 0.7351(2) 0.3193(2) 0.9770(3) 0.054(2) 1.000 Uani ? ? C C63 0.7390(1) 0.2821(2) 1.0629(3) 0.048(2) 1.000 Uani ? ? C C64 0.7724(1) 0.2394(1) 1.0616(3) 0.037(2) 1.000 Uani ? ? C C65 0.7503(1) 0.0390(1) 1.1774(2) 0.029(2) 1.000 Uani ? ? C C66 0.7270(1) -0.0169(1) 1.1527(2) 0.026(2) 1.000 Uani ? ? C C67 0.6841(1) -0.0316(1) 1.2024(2) 0.031(2) 1.000 Uani ? ? C C68 0.6595(1) -0.0808(1) 1.1788(2) 0.030(2) 1.000 Uani ? ? C C69 0.6785(1) -0.1150(1) 1.0995(2) 0.027(2) 1.000 Uani ? ? C C70 0.7212(1) -0.1028(1) 1.0484(2) 0.026(2) 1.000 Uani ? ? C C71 0.7457(1) -0.0545(1) 1.0793(2) 0.026(2) 1.000 Uani ? ? C C72 0.6153(1) -0.0990(1) 1.2416(3) 0.038(2) 1.000 Uani ? ? C C73 0.5939(1) -0.0512(2) 1.3070(3) 0.065(3) 1.000 Uani ? ? C C74 0.6311(1) -0.1446(2) 1.3212(3) 0.058(2) 1.000 Uani ? ? C C75 0.5759(1) -0.1221(2) 1.1646(3) 0.057(2) 1.000 Uani ? ? C O7 0.79089(7) -0.04360(9) 1.0362(1) 0.027(1) 1.000 Uani ? ? O C76 0.8293(1) -0.0679(1) 1.1030(2) 0.030(2) 1.000 Uani ? ? C C77 0.8756(1) -0.0382(1) 1.0794(2) 0.030(2) 1.000 Uani ? ? C O8 0.87653(8) -0.00126(9) 1.0093(2) 0.036(1) 1.000 Uani ? ? O N2 0.9154(1) -0.0531(1) 1.1384(2) 0.037(2) 1.000 Uani ? ? N C78 0.9161(1) -0.0945(2) 1.2257(3) 0.048(2) 1.000 Uani ? ? C C79 0.9354(2) -0.1493(2) 1.1884(4) 0.078(3) 1.000 Uani ? ? C C80 0.9606(1) -0.0237(2) 1.1185(4) 0.066(3) 1.000 Uani ? ? C C81 0.9640(2) 0.0307(2) 1.1805(5) 0.110(4) 1.000 Uani ? ? C C82 0.7394(1) -0.1407(1) 0.9581(2) 0.027(2) 1.000 Uani ? ? C B 0.8185(2) -0.0171(2) 0.4119(3) 0.055(3) 1.000 Uani ? ? B F1 0.8424(1) -0.0262(1) 0.5105(2) 0.078(2) 1.000 Uani ? ? F F2 0.85053(9) -0.0039(1) 0.3318(2) 0.076(2) 1.000 Uani ? ? F F3 0.7913(1) -0.0614(1) 0.3787(2) 0.091(2) 1.000 Uani ? ? F F4 0.78715(9) 0.0279(1) 0.4269(2) 0.067(1) 1.000 Uani ? ? F C83 0.6306(2) 0.9977(2) 0.8989(4) 0.080(1) 1.000 Uiso ? ? C C84 0.5884(3) 0.9774(4) 0.8941(7) 0.066(2) 0.500 Uiso ? ? C C85 0.5418(2) 1.0007(2) 0.9614(4) 0.079(1) 1.000 Uiso ? ? C C86 0.4984(3) 1.0193(4) 1.0351(6) 0.064(2) 0.500 Uiso ? ? C C84a 0.5833(4) 1.0183(4) 0.9638(8) 0.078(3) 0.500 Uiso ? ? C H1 0.6551 -0.1763 0.8763 0.0396 1.000 Uiso calc C2 H H2 0.6452 -0.0933 0.5928 0.0390 1.000 Uiso calc C4 H H3 0.5284 -0.1475 0.6302 0.0975 1.000 Uiso calc C8 H H4 0.5515 -0.1000 0.6993 0.0975 1.000 Uiso calc C8 H H5 0.5701 -0.1127 0.5843 0.0975 1.000 Uiso calc C8 H H6 0.5424 -0.2147 0.7727 0.0760 1.000 Uiso calc C9 H H7 0.5933 -0.2247 0.8255 0.0760 1.000 Uiso calc C9 H H8 0.5656 -0.1704 0.8496 0.0760 1.000 Uiso calc C9 H H9 0.5757 -0.2330 0.5923 0.0847 1.000 Uiso calc C10 H H10 0.6178 -0.1975 0.5503 0.0847 1.000 Uiso calc C10 H H11 0.6274 -0.2404 0.6424 0.0847 1.000 Uiso calc C10 H H12 0.8375 -0.0657 0.7034 0.0372 1.000 Uiso calc C11 H H13 0.8003 -0.1086 0.6581 0.0372 1.000 Uiso calc C11 H H14 0.7693 -0.1984 0.6573 0.0483 1.000 Uiso calc C13 H H15 0.7290 -0.2830 0.6627 0.0595 1.000 Uiso calc C14 H H16 0.7519 -0.3495 0.7929 0.0676 1.000 Uiso calc C15 H H17 0.8142 -0.3308 0.9180 0.0762 1.000 Uiso calc C16 H H18 0.8519 -0.2448 0.9190 0.0601 1.000 Uiso calc C17 H H19 0.9296 -0.0880 0.7140 0.0766 1.000 Uiso calc C19 H H20 0.9886 -0.0978 0.5845 0.1019 1.000 Uiso calc C20 H H21 0.9927 -0.1792 0.4829 0.0741 1.000 Uiso calc C21 H H22 0.9372 -0.2491 0.5065 0.0665 1.000 Uiso calc C22 H H23 0.8753 -0.2374 0.6302 0.0540 1.000 Uiso calc C23 H H24 0.7145 -0.0382 0.5318 0.0342 1.000 Uiso calc C24 H H25 0.7575 -0.0264 0.6126 0.0342 1.000 Uiso calc C24 H H26 0.6359 0.0101 0.5576 0.0348 1.000 Uiso calc C26 H H27 0.6363 0.1505 0.7351 0.0357 1.000 Uiso calc C28 H H28 0.5501 0.1490 0.4740 0.2031 1.000 Uiso calc C32 H H29 0.5967 0.1718 0.5318 0.2031 1.000 Uiso calc C32 H H30 0.6000 0.1244 0.4472 0.2031 1.000 Uiso calc C32 H H31 0.5153 0.1326 0.6453 0.1288 1.000 Uiso calc C33 H H32 0.5437 0.1014 0.7374 0.1288 1.000 Uiso calc C33 H H33 0.5616 0.1587 0.6982 0.1288 1.000 Uiso calc C33 H H34 0.5190 0.0591 0.5230 0.1804 1.000 Uiso calc C34 H H35 0.5676 0.0331 0.4905 0.1804 1.000 Uiso calc C34 H H36 0.5475 0.0212 0.6044 0.1804 1.000 Uiso calc C34 H H37 0.7999 0.1244 0.6735 0.0376 1.000 Uiso calc C35 H H38 0.7933 0.0779 0.5872 0.0376 1.000 Uiso calc C35 H H39 0.8947 0.1691 0.5603 0.0680 1.000 Uiso calc C37 H H40 0.8436 0.1444 0.5393 0.0680 1.000 Uiso calc C37 H H41 0.8819 0.1524 0.3790 0.0964 1.000 Uiso calc C38 H H42 0.9235 0.1150 0.4240 0.0964 1.000 Uiso calc C38 H H43 0.8724 0.0904 0.4030 0.0964 1.000 Uiso calc C38 H H44 0.9437 0.0745 0.7219 0.0819 1.000 Uiso calc C39 H H45 0.9584 0.1100 0.6232 0.0819 1.000 Uiso calc C39 H H46 0.9877 0.0226 0.6076 0.1148 1.000 Uiso calc C40 H H47 0.9358 -0.0010 0.6121 0.1148 1.000 Uiso calc C40 H H48 0.9505 0.0344 0.5133 0.1148 1.000 Uiso calc C40 H H49 0.7146 0.1865 0.8107 0.0355 1.000 Uiso calc C41 H H50 0.7583 0.1465 0.8226 0.0355 1.000 Uiso calc C41 H H51 0.6463 0.1773 0.9368 0.0417 1.000 Uiso calc C43 H H52 0.6709 0.0956 1.2194 0.0442 1.000 Uiso calc C45 H H53 0.5485 0.1390 1.2188 0.0926 1.000 Uiso calc C49 H H54 0.5675 0.0947 1.1396 0.0926 1.000 Uiso calc C49 H H55 0.5956 0.1070 1.2482 0.0926 1.000 Uiso calc C49 H H56 0.5456 0.2090 1.0788 0.1001 1.000 Uiso calc C50 H H57 0.5903 0.2227 1.0113 0.1001 1.000 Uiso calc C50 H H58 0.5635 0.1667 0.9942 0.1001 1.000 Uiso calc C50 H H59 0.5935 0.2277 1.2483 0.0836 1.000 Uiso calc C51 H H60 0.6404 0.1947 1.2751 0.0836 1.000 Uiso calc C51 H H61 0.6397 0.2395 1.1846 0.0836 1.000 Uiso calc C51 H H62 0.8511 0.0906 1.0386 0.0400 1.000 Uiso calc C52 H H63 0.8148 0.1266 1.1005 0.0400 1.000 Uiso calc C52 H H64 0.8664 0.2428 1.1596 0.0547 1.000 Uiso calc C54 H H65 0.9363 0.2593 1.2687 0.0666 1.000 Uiso calc C55 H H66 1.0090 0.2191 1.2240 0.0731 1.000 Uiso calc C56 H H67 1.0136 0.1641 1.0684 0.0715 1.000 Uiso calc C57 H H68 0.9445 0.1498 0.9563 0.0594 1.000 Uiso calc C58 H H69 0.7753 0.2145 1.1215 0.0475 1.000 Uiso calc C64 H H70 0.7187 0.2859 1.1230 0.0622 1.000 Uiso calc C63 H H71 0.7127 0.3490 0.9790 0.0713 1.000 Uiso calc C62 H H72 0.7609 0.3387 0.8307 0.0721 1.000 Uiso calc C61 H H73 0.8159 0.2656 0.8242 0.0527 1.000 Uiso calc C60 H H74 0.7486 0.0466 1.2529 0.0390 1.000 Uiso calc C65 H H75 0.7831 0.0380 1.1577 0.0390 1.000 Uiso calc C65 H H76 0.6712 -0.0070 1.2542 0.0406 1.000 Uiso calc C67 H H77 0.6617 -0.1479 1.0795 0.0357 1.000 Uiso calc C69 H H78 0.5668 -0.0642 1.3444 0.0838 1.000 Uiso calc C73 H H79 0.6176 -0.0378 1.3582 0.0838 1.000 Uiso calc C73 H H80 0.5842 -0.0222 1.2589 0.0838 1.000 Uiso calc C73 H H81 0.6041 -0.1564 1.3609 0.0753 1.000 Uiso calc C74 H H82 0.6434 -0.1751 1.2820 0.0753 1.000 Uiso calc C74 H H83 0.6554 -0.1307 1.3702 0.0753 1.000 Uiso calc C74 H H84 0.5490 -0.1330 1.2052 0.0752 1.000 Uiso calc C75 H H85 0.5662 -0.0944 1.1134 0.0752 1.000 Uiso calc C75 H H86 0.5881 -0.1533 1.1271 0.0752 1.000 Uiso calc C75 H H87 0.8323 -0.1061 1.0861 0.0392 1.000 Uiso calc C76 H H88 0.8225 -0.0638 1.1777 0.0392 1.000 Uiso calc C76 H H89 0.8841 -0.0997 1.2490 0.0632 1.000 Uiso calc C78 H H90 0.9358 -0.0814 1.2849 0.0632 1.000 Uiso calc C78 H H91 0.9353 -0.1750 1.2468 0.1034 1.000 Uiso calc C79 H H92 0.9157 -0.1628 1.1294 0.1034 1.000 Uiso calc C79 H H93 0.9675 -0.1445 1.1653 0.1034 1.000 Uiso calc C79 H H94 0.9622 -0.0162 1.0428 0.0940 1.000 Uiso calc C80 H H95 0.9870 -0.0466 1.1410 0.0940 1.000 Uiso calc C80 H H96 0.9936 0.0485 1.1657 0.1495 1.000 Uiso calc C81 H H97 0.9378 0.0539 1.1581 0.1495 1.000 Uiso calc C81 H H98 0.9626 0.0236 1.2563 0.1495 1.000 Uiso calc C81 H H99 0.7730 -0.1348 0.9512 0.0352 1.000 Uiso calc C82 H H100 0.7338 -0.1782 0.9774 0.0352 1.000 Uiso calc C82 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol NA 0.0318(7) 0.0311(7) 0.0263(5) -0.0025(6) 0.0019(5) 0.0003(5) Na C1 0.027(2) 0.022(2) 0.027(1) 0.005(1) 0.003(1) -0.003(1) C C2 0.030(2) 0.026(2) 0.036(2) -0.002(2) 0.007(1) -0.001(1) C C3 0.029(2) 0.025(2) 0.037(2) 0.000(2) -0.000(1) -0.002(1) C C4 0.035(2) 0.027(2) 0.027(2) 0.003(2) -0.002(1) -0.004(1) C C5 0.028(2) 0.019(2) 0.024(1) 0.001(1) 0.004(1) -0.005(1) C C6 0.025(2) 0.021(2) 0.029(1) 0.001(1) 0.006(1) -0.007(1) C C7 0.037(2) 0.041(2) 0.054(2) -0.011(2) -0.005(2) 0.004(2) C C8 0.034(2) 0.073(3) 0.117(3) -0.011(2) -0.018(2) 0.025(3) C C9 0.042(2) 0.070(3) 0.063(2) -0.021(2) -0.001(2) 0.008(2) C C10 0.077(3) 0.054(3) 0.064(2) -0.031(2) -0.012(2) -0.006(2) C O1 0.025(1) 0.027(1) 0.024(1) 0.001(1) 0.0047(9) -0.0015(9) O C11 0.027(2) 0.025(2) 0.034(2) 0.003(2) 0.006(1) -0.002(1) C P1 0.0256(5) 0.0301(5) 0.0288(4) 0.0021(4) 0.0003(3) -0.0034(4) P O2 0.044(1) 0.052(2) 0.033(1) 0.000(1) -0.005(1) -0.009(1) O C12 0.033(2) 0.028(2) 0.024(1) 0.003(2) 0.002(1) -0.002(1) C C13 0.044(2) 0.030(2) 0.038(2) -0.000(2) 0.003(2) 0.000(2) C C14 0.044(2) 0.035(2) 0.058(2) -0.006(2) 0.004(2) -0.009(2) C C15 0.060(3) 0.032(2) 0.065(2) -0.006(2) 0.015(2) -0.005(2) C C16 0.070(3) 0.043(2) 0.063(2) -0.000(2) 0.003(2) 0.020(2) C C17 0.048(2) 0.045(2) 0.046(2) 0.002(2) -0.005(2) 0.006(2) C C18 0.020(2) 0.036(2) 0.033(2) 0.003(2) 0.001(1) -0.001(1) C C19 0.046(2) 0.046(2) 0.086(3) -0.008(2) 0.026(2) -0.018(2) C C20 0.060(3) 0.055(3) 0.124(3) -0.013(2) 0.049(2) -0.011(3) C C21 0.047(2) 0.059(3) 0.067(2) 0.007(2) 0.029(2) 0.004(2) C C22 0.043(2) 0.061(3) 0.050(2) 0.008(2) 0.012(2) -0.013(2) C C23 0.032(2) 0.051(2) 0.042(2) -0.002(2) 0.007(2) -0.010(2) C C24 0.029(2) 0.029(2) 0.021(1) -0.001(2) 0.000(1) -0.001(1) C C25 0.026(2) 0.022(2) 0.022(1) 0.001(1) 0.001(1) 0.003(1) C C26 0.030(2) 0.027(2) 0.023(1) -0.003(1) -0.001(1) -0.002(1) C C27 0.026(2) 0.028(2) 0.032(2) -0.001(2) 0.000(1) 0.005(1) C C28 0.028(2) 0.023(2) 0.031(2) 0.001(2) 0.001(1) -0.001(1) C C29 0.028(2) 0.027(2) 0.020(1) -0.000(1) 0.001(1) 0.002(1) C C30 0.021(2) 0.028(2) 0.024(1) -0.003(1) -0.001(1) 0.005(1) C C31 0.026(2) 0.043(2) 0.043(2) 0.003(2) -0.005(2) -0.003(2) C C32 0.065(4) 0.249(6) 0.151(4) 0.002(4) -0.043(3) 0.136(3) C C33 0.033(3) 0.153(5) 0.111(3) 0.025(3) -0.013(3) -0.061(3) C C34 0.048(3) 0.086(3) 0.277(6) 0.024(3) -0.078(3) -0.093(4) C O3 0.022(1) 0.027(1) 0.027(1) -0.003(1) 0.0032(9) 0.0027(9) O C35 0.033(2) 0.028(2) 0.026(1) -0.003(2) 0.005(1) 0.002(1) C C36 0.027(2) 0.035(2) 0.031(2) -0.001(2) 0.004(1) 0.000(1) C O4 0.028(1) 0.047(1) 0.037(1) 0.004(1) 0.005(1) 0.013(1) O N1 0.029(2) 0.045(2) 0.054(2) 0.003(1) 0.015(1) 0.015(1) N C37 0.053(2) 0.039(2) 0.066(2) 0.001(2) 0.022(2) 0.019(2) C C38 0.078(3) 0.076(3) 0.070(2) 0.024(3) 0.025(2) 0.031(2) C C39 0.041(2) 0.081(3) 0.068(2) 0.001(2) 0.019(2) 0.026(2) C C40 0.047(3) 0.122(4) 0.098(3) 0.021(3) 0.022(2) 0.044(3) C C41 0.028(2) 0.025(2) 0.030(2) 0.000(2) 0.001(1) 0.002(1) C C42 0.031(2) 0.023(2) 0.026(1) -0.004(1) -0.001(1) -0.006(1) C C43 0.033(2) 0.029(2) 0.034(2) -0.000(2) -0.002(1) -0.006(1) C C44 0.034(2) 0.032(2) 0.038(2) -0.002(2) 0.005(1) -0.008(2) C C45 0.040(2) 0.033(2) 0.029(2) -0.004(2) 0.009(1) -0.004(1) C C46 0.031(2) 0.024(2) 0.026(1) -0.005(2) 0.000(1) -0.004(1) C C47 0.025(2) 0.022(2) 0.030(2) -0.006(1) 0.001(1) -0.005(1) C C48 0.042(2) 0.044(2) 0.051(2) 0.010(2) 0.016(2) -0.002(2) C C49 0.053(3) 0.071(3) 0.092(3) 0.002(2) 0.036(2) -0.001(2) C C50 0.046(2) 0.111(4) 0.075(3) 0.037(2) 0.020(2) 0.001(3) C C51 0.068(3) 0.054(3) 0.073(2) 0.006(2) 0.025(2) -0.021(2) C O5 0.022(1) 0.028(1) 0.029(1) -0.003(1) -0.0006(9) -0.0048(9) O C52 0.028(2) 0.029(2) 0.035(2) -0.004(2) -0.002(1) -0.002(1) C P2 0.0309(5) 0.0281(5) 0.0292(4) -0.0053(4) 0.0046(4) -0.0025(4) P O6 0.044(1) 0.043(1) 0.032(1) -0.003(1) 0.007(1) -0.007(1) O C53 0.030(2) 0.031(2) 0.037(2) -0.010(2) 0.002(1) 0.005(1) C C54 0.041(2) 0.046(2) 0.039(2) -0.011(2) 0.003(2) 0.001(2) C C55 0.049(2) 0.064(3) 0.040(2) -0.019(2) -0.007(2) 0.000(2) C C56 0.052(3) 0.060(3) 0.056(2) -0.020(2) -0.014(2) 0.010(2) C C57 0.031(2) 0.054(3) 0.079(3) -0.005(2) 0.002(2) 0.011(2) C C58 0.035(2) 0.045(2) 0.057(2) -0.001(2) 0.003(2) -0.003(2) C C59 0.028(2) 0.027(2) 0.031(2) -0.009(2) -0.002(1) -0.005(1) C C60 0.046(2) 0.041(2) 0.035(2) 0.001(2) -0.001(2) -0.000(2) C C61 0.071(3) 0.042(2) 0.052(2) 0.008(2) -0.013(2) 0.009(2) C C62 0.052(3) 0.046(2) 0.066(2) 0.009(2) -0.007(2) -0.017(2) C C63 0.043(2) 0.045(2) 0.056(2) -0.005(2) 0.009(2) -0.019(2) C C64 0.039(2) 0.034(2) 0.038(2) -0.003(2) 0.005(2) -0.010(2) C C65 0.038(2) 0.031(2) 0.021(1) -0.003(2) 0.004(1) -0.000(1) C C66 0.035(2) 0.025(2) 0.020(1) -0.001(2) 0.002(1) 0.003(1) C C67 0.033(2) 0.035(2) 0.026(1) 0.005(2) 0.005(1) -0.002(1) C C68 0.032(2) 0.028(2) 0.031(2) -0.000(2) 0.005(1) 0.003(1) C C69 0.030(2) 0.025(2) 0.028(1) -0.003(2) 0.004(1) 0.000(1) C C70 0.028(2) 0.026(2) 0.023(1) 0.003(1) 0.003(1) 0.003(1) C C71 0.027(2) 0.030(2) 0.022(1) 0.001(2) 0.002(1) 0.006(1) C C72 0.037(2) 0.039(2) 0.039(2) -0.003(2) 0.017(1) -0.003(2) C C73 0.057(2) 0.060(3) 0.079(2) -0.010(2) 0.040(2) -0.013(2) C C74 0.057(2) 0.064(3) 0.055(2) -0.007(2) 0.025(2) 0.016(2) C C75 0.041(2) 0.064(3) 0.070(2) -0.004(2) 0.023(2) -0.007(2) C O7 0.025(1) 0.033(1) 0.025(1) -0.001(1) 0.0022(9) 0.0035(9) O C76 0.031(2) 0.033(2) 0.026(2) 0.005(2) -0.001(1) 0.003(1) C C77 0.029(2) 0.034(2) 0.027(1) -0.001(2) 0.002(1) -0.005(1) C O8 0.033(1) 0.039(1) 0.037(1) -0.006(1) -0.003(1) 0.008(1) O N2 0.027(2) 0.044(2) 0.044(1) -0.002(1) -0.005(1) 0.008(1) N C78 0.048(2) 0.049(2) 0.048(2) 0.003(2) -0.011(2) 0.009(2) C C79 0.087(4) 0.057(3) 0.095(3) 0.017(3) 0.003(3) 0.014(3) C C80 0.034(2) 0.091(3) 0.090(3) -0.018(2) -0.018(2) 0.039(3) C C81 0.110(4) 0.080(3) 0.149(4) -0.056(3) -0.072(3) 0.030(3) C C82 0.031(2) 0.024(2) 0.027(1) 0.002(1) 0.008(1) 0.003(1) C B 0.078(3) 0.058(3) 0.036(2) -0.007(3) 0.012(2) -0.008(2) B F1 0.082(2) 0.122(2) 0.048(1) 0.008(2) -0.003(1) 0.016(1) F F2 0.094(2) 0.093(2) 0.049(1) -0.003(2) 0.029(1) -0.011(1) F F3 0.107(2) 0.069(2) 0.101(2) -0.027(2) 0.011(2) -0.038(1) F F4 0.095(2) 0.074(2) 0.043(1) 0.012(1) 0.009(1) -0.010(1) F # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag NA O1 2.387(2) . . ? NA O3 2.413(2) . . ? NA O4 2.282(2) . . ? NA O5 2.396(2) . . ? NA O7 2.370(2) . . ? NA O8 2.305(3) . . ? C1 C2 1.392(5) . . ? C1 C3 2.449(5) . . ? C1 C5 2.446(4) . . ? C1 C6 1.402(4) . . ? C1 O1 2.413(4) . . ? C1 C82 1.519(4) . . ? C2 C3 1.392(5) . . ? C2 C4 2.372(5) . . ? C2 C6 2.390(5) . . ? C3 C4 1.403(5) . . ? C3 C5 2.458(5) . . ? C3 C7 1.530(5) . . ? C3 C10 2.483(5) . . ? C4 C5 1.385(5) . . ? C4 C6 2.376(5) . . ? C5 C6 1.398(4) . . ? C5 O1 2.427(4) . . ? C5 C24 1.530(4) . . ? C6 O1 1.407(4) . . ? C6 C11 2.404(4) . . ? C7 C8 1.541(6) . . ? C7 C9 1.528(5) . . ? C7 C10 1.544(6) . . ? C8 C9 2.483(7) . . ? C9 C10 2.495(6) . . ? O1 C11 1.455(4) . . ? C11 P1 1.823(3) . . ? P1 O2 1.483(2) . . ? P1 C12 1.797(4) . . ? P1 C18 1.820(3) . . ? C12 C13 1.395(5) . . ? C12 C14 2.419(5) . . ? C12 C16 2.424(5) . . ? C12 C17 1.394(5) . . ? C13 C14 1.386(5) . . ? C13 C15 2.403(5) . . ? C13 C17 2.385(5) . . ? C14 C15 1.387(6) . . ? C14 C16 2.383(6) . . ? C15 C16 1.367(6) . . ? C15 C17 2.385(6) . . ? C16 C17 1.385(6) . . ? C18 C19 1.371(5) . . ? C18 C20 2.401(5) . . ? C18 C22 2.420(5) . . ? C18 C23 1.388(5) . . ? C19 C20 1.391(6) . . ? C19 C21 2.400(6) . . ? C19 C23 2.377(6) . . ? C20 C21 1.382(6) . . ? C20 C22 2.376(7) . . ? C21 C22 1.360(6) . . ? C21 C23 2.391(5) . . ? C22 C23 1.403(5) . . ? C24 C25 1.524(5) . . ? C25 C26 1.398(5) . . ? C25 C27 2.457(5) . . ? C25 C29 2.447(4) . . ? C25 C30 1.397(4) . . ? C25 O3 2.421(4) . . ? C26 C27 1.400(5) . . ? C26 C28 2.381(5) . . ? C26 C30 2.394(5) . . ? C27 C28 1.399(5) . . ? C27 C29 2.449(5) . . ? C27 C31 1.541(5) . . ? C27 C32 2.463(6) . . ? C28 C29 1.384(4) . . ? C28 C30 2.390(5) . . ? C29 C30 1.408(4) . . ? C29 O3 2.426(4) . . ? C29 C41 1.532(5) . . ? C30 O3 1.406(4) . . ? C30 C35 2.343(5) . . ? C31 C32 1.519(7) . . ? C31 C33 1.496(6) . . ? C31 C34 1.473(6) . . ? C32 C33 2.392(9) . . ? C32 C34 2.44(1) . . ? C33 C34 2.428(8) . . ? O3 C35 1.445(4) . . ? O3 C36 2.409(4) . . ? C35 C36 1.517(5) . . ? C35 O4 2.394(4) . . ? C35 N1 2.428(4) . . ? C36 O4 1.235(4) . . ? C36 N1 1.332(4) . . ? C36 C37 2.495(5) . . ? C36 C39 2.406(5) . . ? O4 N1 2.253(4) . . ? N1 C37 1.483(5) . . ? N1 C39 1.478(5) . . ? N1 C40 2.446(6) . . ? C37 C38 1.489(6) . . ? C39 C40 1.466(8) . . ? C41 C42 1.525(4) . . ? C42 C43 1.400(5) . . ? C42 C44 2.457(5) . . ? C42 C46 2.447(5) . . ? C42 C47 1.391(5) . . ? C42 O5 2.418(4) . . ? C43 C44 1.400(5) . . ? C43 C45 2.384(5) . . ? C43 C47 2.394(5) . . ? C44 C45 1.403(5) . . ? C44 C46 2.460(5) . . ? C44 C48 1.531(5) . . ? C44 C51 2.490(5) . . ? C45 C46 1.392(5) . . ? C45 C47 2.395(4) . . ? C46 C47 1.412(4) . . ? C46 O5 2.434(4) . . ? C46 C65 1.524(5) . . ? C46 C66 2.496(5) . . ? C47 O5 1.410(4) . . ? C47 C52 2.392(5) . . ? C48 C49 1.533(6) . . ? C48 C50 1.519(6) . . ? C48 C51 1.542(6) . . ? C49 C50 2.466(7) . . ? C49 C51 2.494(7) . . ? C50 C51 2.499(7) . . ? O5 C52 1.439(4) . . ? C52 P2 1.839(3) . . ? P2 O6 1.481(2) . . ? P2 C53 1.817(4) . . ? P2 C59 1.816(4) . . ? C53 C54 1.400(5) . . ? C53 C55 2.430(5) . . ? C53 C57 2.419(6) . . ? C53 C58 1.381(5) . . ? C54 C55 1.402(5) . . ? C54 C56 2.402(6) . . ? C54 C58 2.394(5) . . ? C55 C56 1.373(6) . . ? C55 C57 2.396(6) . . ? C56 C57 1.387(6) . . ? C56 C58 2.407(6) . . ? C57 C58 1.399(6) . . ? C59 C60 1.397(5) . . ? C59 C61 2.423(5) . . ? C59 C63 2.415(5) . . ? C59 C64 1.398(5) . . ? C60 C61 1.393(6) . . ? C60 C62 2.394(6) . . ? C60 C64 2.399(5) . . ? C61 C62 1.365(6) . . ? C61 C63 2.382(6) . . ? C62 C63 1.388(6) . . ? C62 C64 2.408(6) . . ? C63 C64 1.387(5) . . ? C65 C66 1.522(5) . . ? C66 C67 1.404(5) . . ? C66 C68 2.455(5) . . ? C66 C70 2.438(5) . . ? C66 C71 1.391(4) . . ? C66 O7 2.406(4) . . ? C67 C68 1.395(5) . . ? C67 C69 2.379(5) . . ? C67 C71 2.387(4) . . ? C68 C69 1.395(4) . . ? C68 C70 2.444(4) . . ? C68 C72 1.537(5) . . ? C68 C74 2.481(5) . . ? C69 C70 1.391(4) . . ? C69 C71 2.387(5) . . ? C70 C71 1.395(5) . . ? C70 O7 2.413(4) . . ? C70 C82 1.537(4) . . ? C71 O7 1.404(4) . . ? C71 C76 2.350(5) . . ? C72 C73 1.535(5) . . ? C72 C74 1.526(6) . . ? C72 C75 1.525(6) . . ? C73 C74 2.480(7) . . ? C73 C75 2.486(6) . . ? C74 C75 2.475(7) . . ? O7 C76 1.447(4) . . ? O7 C77 2.393(4) . . ? C76 C77 1.506(5) . . ? C76 O8 2.395(4) . . ? C76 N2 2.439(5) . . ? C77 O8 1.241(4) . . ? C77 N2 1.349(4) . . ? C77 C78 2.490(5) . . ? C77 C80 2.417(6) . . ? O8 N2 2.264(4) . . ? N2 C78 1.467(5) . . ? N2 C79 2.458(6) . . ? N2 C80 1.468(5) . . ? N2 C81 2.473(6) . . ? C78 C79 1.503(6) . . ? C80 C81 1.518(8) . . ? B F1 1.378(6) . . ? B F2 1.386(5) . . ? B F3 1.363(6) . . ? B F4 1.408(6) . . ? F1 F2 2.281(3) . . ? F1 F3 2.277(4) . . ? F1 F4 2.236(4) . . ? F2 F3 2.241(4) . . ? F2 F4 2.279(3) . . ? F3 F4 2.240(4) . . ? C83 C84 1.27(1) . . ? C83 C84a 1.64(1) . . ? C84 C85 1.66(1) . . ? C84 C84a 1.32(1) . . ? C85 C86 1.60(1) . . ? C85 C86 1.22(1) . 3_677 ? C85 C84a 1.23(1) . . ? C86 C86 1.28(2) . 3_677 ? C86 C84a 2.44(1) . 3_677 ? C1 C2 1.392(5) . . ? C1 C6 1.402(4) . . ? C1 C82 1.519(4) . . ? C2 C3 1.392(5) . . ? C3 C4 1.403(5) . . ? C3 C7 1.530(5) . . ? C4 C5 1.385(5) . . ? C5 C6 1.398(4) . . ? C5 C24 1.530(4) . . ? C6 O1 1.407(4) . . ? C7 C8 1.541(6) . . ? C7 C9 1.528(5) . . ? C7 C10 1.544(6) . . ? O1 C11 1.455(4) . . ? C11 P1 1.823(3) . . ? P1 O2 1.483(2) . . ? P1 C12 1.797(4) . . ? P1 C18 1.820(3) . . ? C12 C13 1.395(5) . . ? C12 C17 1.394(5) . . ? C13 C14 1.386(5) . . ? C14 C15 1.387(6) . . ? C15 C16 1.367(6) . . ? C16 C17 1.385(6) . . ? C18 C19 1.371(5) . . ? C18 C23 1.388(5) . . ? C19 C20 1.391(6) . . ? C20 C21 1.382(6) . . ? C21 C22 1.360(6) . . ? C22 C23 1.403(5) . . ? C24 C25 1.524(5) . . ? C25 C26 1.398(5) . . ? C25 C30 1.397(4) . . ? C26 C27 1.400(5) . . ? C27 C28 1.399(5) . . ? C27 C31 1.541(5) . . ? C28 C29 1.384(4) . . ? C29 C30 1.408(4) . . ? C29 C41 1.532(5) . . ? C30 O3 1.406(4) . . ? C31 C32 1.519(7) . . ? C31 C33 1.496(6) . . ? C31 C34 1.473(6) . . ? O3 C35 1.445(4) . . ? C35 C36 1.517(5) . . ? C36 O4 1.235(4) . . ? C36 N1 1.332(4) . . ? N1 C37 1.483(5) . . ? N1 C39 1.478(5) . . ? C37 C38 1.489(6) . . ? C39 C40 1.466(8) . . ? C41 C42 1.525(4) . . ? C42 C43 1.400(5) . . ? C42 C47 1.391(5) . . ? C43 C44 1.400(5) . . ? C44 C45 1.403(5) . . ? C44 C48 1.531(5) . . ? C45 C46 1.392(5) . . ? C46 C47 1.412(4) . . ? C46 C65 1.524(5) . . ? C47 O5 1.410(4) . . ? C48 C49 1.533(6) . . ? C48 C50 1.519(6) . . ? C48 C51 1.542(6) . . ? O5 C52 1.439(4) . . ? C52 P2 1.839(3) . . ? P2 O6 1.481(2) . . ? P2 C53 1.817(4) . . ? P2 C59 1.816(4) . . ? C53 C54 1.400(5) . . ? C53 C58 1.381(5) . . ? C54 C55 1.402(5) . . ? C55 C56 1.373(6) . . ? C56 C57 1.387(6) . . ? C57 C58 1.399(6) . . ? C59 C60 1.397(5) . . ? C59 C64 1.398(5) . . ? C60 C61 1.393(6) . . ? C61 C62 1.365(6) . . ? C62 C63 1.388(6) . . ? C63 C64 1.387(5) . . ? C65 C66 1.522(5) . . ? C66 C67 1.404(5) . . ? C66 C71 1.391(4) . . ? C67 C68 1.395(5) . . ? C68 C69 1.395(4) . . ? C68 C72 1.537(5) . . ? C69 C70 1.391(4) . . ? C70 C71 1.395(5) . . ? C70 C82 1.537(4) . . ? C71 O7 1.404(4) . . ? C72 C73 1.535(5) . . ? C72 C74 1.526(6) . . ? C72 C75 1.525(6) . . ? O7 C76 1.447(4) . . ? C76 C77 1.506(5) . . ? C77 O8 1.241(4) . . ? C77 N2 1.349(4) . . ? N2 C78 1.467(5) . . ? N2 C80 1.468(5) . . ? C78 C79 1.503(6) . . ? C80 C81 1.518(8) . . ? B F1 1.378(6) . . ? B F2 1.386(5) . . ? B F3 1.363(6) . . ? B F4 1.408(6) . . ? C83 C84 1.27(1) . . ? C83 C84a 1.64(1) . . ? C84 C85 1.66(1) . . ? C84 C84a 1.32(1) . . ? C85 C86 1.60(1) . . ? C85 C86 1.22(1) . 3_677 ? C85 C84a 1.23(1) . . ? C86 C86 1.28(2) . 3_677 ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 NA O3 82.53(8) . . . ? O1 NA O4 97.88(9) . . . ? O1 NA O5 137.23(9) . . . ? O1 NA O7 80.56(8) . . . ? O1 NA O8 121.0(1) . . . ? O3 NA O4 68.04(8) . . . ? O3 NA O5 80.06(8) . . . ? O3 NA O7 136.10(9) . . . ? O3 NA O8 151.8(1) . . . ? O4 NA O5 111.0(1) . . . ? O4 NA O7 154.4(1) . . . ? O4 NA O8 91.85(9) . . . ? O5 NA O7 85.55(8) . . . ? O5 NA O8 89.78(9) . . . ? O7 NA O8 68.07(8) . . . ? C2 C1 C3 28.4(2) . . . ? C2 C1 C5 88.7(2) . . . ? C2 C1 C6 117.6(3) . . . ? C2 C1 O1 148.4(2) . . . ? C2 C1 C82 120.3(3) . . . ? C3 C1 C5 60.3(1) . . . ? C3 C1 C6 89.2(2) . . . ? C3 C1 O1 120.0(2) . . . ? C3 C1 C82 148.7(2) . . . ? C5 C1 C6 29.1(2) . . . ? C5 C1 O1 59.9(1) . . . ? C5 C1 C82 150.7(2) . . . ? C6 C1 O1 30.9(2) . . . ? C6 C1 C82 122.1(3) . . . ? O1 C1 C82 91.3(2) . . . ? C1 C2 C3 123.2(3) . . . ? C1 C2 C4 91.1(2) . . . ? C1 C2 C6 31.3(2) . . . ? C3 C2 C4 32.1(2) . . . ? C3 C2 C6 91.8(2) . . . ? C4 C2 C6 59.9(1) . . . ? C1 C3 C2 28.4(2) . . . ? C1 C3 C4 87.8(2) . . . ? C1 C3 C5 59.8(1) . . . ? C1 C3 C7 151.2(3) . . . ? C1 C3 C10 138.4(2) . . . ? C2 C3 C4 116.2(3) . . . ? C2 C3 C5 88.2(2) . . . ? C2 C3 C7 122.9(3) . . . ? C2 C3 C10 123.3(3) . . . ? C4 C3 C5 28.0(2) . . . ? C4 C3 C7 120.9(3) . . . ? C4 C3 C10 106.7(2) . . . ? C5 C3 C7 148.8(2) . . . ? C5 C3 C10 126.8(2) . . . ? C7 C3 C10 36.3(2) . . . ? C2 C4 C3 31.8(2) . . . ? C2 C4 C5 91.9(2) . . . ? C2 C4 C6 60.4(1) . . . ? C3 C4 C5 123.7(3) . . . ? C3 C4 C6 92.2(2) . . . ? C5 C4 C6 31.5(2) . . . ? C1 C5 C3 59.9(1) . . . ? C1 C5 C4 88.3(2) . . . ? C1 C5 C6 29.2(2) . . . ? C1 C5 O1 59.4(1) . . . ? C1 C5 C24 150.4(2) . . . ? C3 C5 C4 28.4(2) . . . ? C3 C5 C6 88.9(2) . . . ? C3 C5 O1 119.1(2) . . . ? C3 C5 C24 148.3(2) . . . ? C4 C5 C6 117.2(3) . . . ? C4 C5 O1 147.2(2) . . . ? C4 C5 C24 120.4(3) . . . ? C6 C5 O1 30.2(2) . . . ? C6 C5 C24 122.3(3) . . . ? O1 C5 C24 92.4(2) . . . ? C1 C6 C2 31.1(2) . . . ? C1 C6 C4 90.7(2) . . . ? C1 C6 C5 121.7(3) . . . ? C1 C6 O1 118.4(3) . . . ? C1 C6 C11 124.2(2) . . . ? C2 C6 C4 59.7(1) . . . ? C2 C6 C5 90.8(2) . . . ? C2 C6 O1 149.4(2) . . . ? C2 C6 C11 142.6(2) . . . ? C4 C6 C5 31.2(2) . . . ? C4 C6 O1 150.8(2) . . . ? C4 C6 C11 128.6(2) . . . ? C5 C6 O1 119.8(3) . . . ? C5 C6 C11 105.8(2) . . . ? O1 C6 C11 33.5(1) . . . ? C3 C7 C8 111.3(3) . . . ? C3 C7 C9 112.7(3) . . . ? C3 C7 C10 107.8(3) . . . ? C8 C7 C9 108.0(4) . . . ? C8 C7 C10 108.3(4) . . . ? C9 C7 C10 108.6(3) . . . ? C7 C8 C9 35.8(2) . . . ? C7 C9 C8 36.2(2) . . . ? C7 C9 C10 35.9(2) . . . ? C8 C9 C10 60.3(2) . . . ? C3 C10 C7 35.9(2) . . . ? C3 C10 C9 61.5(2) . . . ? C7 C10 C9 35.5(2) . . . ? NA O1 C1 127.9(1) . . . ? NA O1 C5 127.7(1) . . . ? NA O1 C6 136.0(2) . . . ? NA O1 C11 107.6(2) . . . ? C1 O1 C5 60.7(1) . . . ? C1 O1 C6 30.7(2) . . . ? C1 O1 C11 120.7(2) . . . ? C5 O1 C6 30.0(2) . . . ? C5 O1 C11 102.7(2) . . . ? C6 O1 C11 114.2(2) . . . ? C6 C11 O1 32.3(1) . . . ? C6 C11 P1 113.8(2) . . . ? O1 C11 P1 112.9(2) . . . ? C11 P1 O2 113.8(2) . . . ? C11 P1 C12 109.4(2) . . . ? C11 P1 C18 100.7(1) . . . ? O2 P1 C12 112.7(1) . . . ? O2 P1 C18 113.3(2) . . . ? C12 P1 C18 106.0(2) . . . ? P1 C12 C13 124.7(3) . . . ? P1 C12 C14 154.1(2) . . . ? P1 C12 C16 146.7(2) . . . ? P1 C12 C17 117.7(3) . . . ? C13 C12 C14 29.4(2) . . . ? C13 C12 C16 88.4(2) . . . ? C13 C12 C17 117.5(3) . . . ? C14 C12 C16 58.9(2) . . . ? C14 C12 C17 88.1(3) . . . ? C16 C12 C17 29.2(2) . . . ? C12 C13 C14 120.9(3) . . . ? C12 C13 C15 91.0(2) . . . ? C12 C13 C17 31.2(2) . . . ? C14 C13 C15 29.9(2) . . . ? C14 C13 C17 89.7(3) . . . ? C15 C13 C17 59.7(2) . . . ? C12 C14 C13 29.7(2) . . . ? C12 C14 C15 90.5(3) . . . ? C12 C14 C16 60.6(2) . . . ? C13 C14 C15 120.1(4) . . . ? C13 C14 C16 90.3(3) . . . ? C15 C14 C16 29.9(2) . . . ? C13 C15 C14 29.9(2) . . . ? C13 C15 C16 89.9(3) . . . ? C13 C15 C17 59.8(2) . . . ? C14 C15 C16 119.8(4) . . . ? C14 C15 C17 89.7(3) . . . ? C16 C15 C17 30.1(2) . . . ? C12 C16 C14 60.4(2) . . . ? C12 C16 C15 90.8(3) . . . ? C12 C16 C17 29.4(2) . . . ? C14 C16 C15 30.3(2) . . . ? C14 C16 C17 89.8(3) . . . ? C15 C16 C17 120.1(4) . . . ? C12 C17 C13 31.3(2) . . . ? C12 C17 C15 91.8(3) . . . ? C12 C17 C16 121.5(4) . . . ? C13 C17 C15 60.5(2) . . . ? C13 C17 C16 90.2(3) . . . ? C15 C17 C16 29.7(2) . . . ? P1 C18 C19 118.2(3) . . . ? P1 C18 C20 148.1(2) . . . ? P1 C18 C22 152.8(2) . . . ? P1 C18 C23 122.8(3) . . . ? C19 C18 C20 29.9(2) . . . ? C19 C18 C22 88.9(2) . . . ? C19 C18 C23 119.0(3) . . . ? C20 C18 C22 59.1(2) . . . ? C20 C18 C23 89.1(2) . . . ? C22 C18 C23 30.0(2) . . . ? C18 C19 C20 120.7(4) . . . ? C18 C19 C21 90.8(3) . . . ? C18 C19 C23 30.7(2) . . . ? C20 C19 C21 29.9(2) . . . ? C20 C19 C23 90.0(3) . . . ? C21 C19 C23 60.1(2) . . . ? C18 C20 C19 29.4(2) . . . ? C18 C20 C21 90.5(3) . . . ? C18 C20 C22 60.9(2) . . . ? C19 C20 C21 119.9(4) . . . ? C19 C20 C22 90.3(3) . . . ? C21 C20 C22 29.7(2) . . . ? C19 C21 C20 30.2(2) . . . ? C19 C21 C22 90.0(3) . . . ? C19 C21 C23 59.5(2) . . . ? C20 C21 C22 120.2(4) . . . ? C20 C21 C23 89.6(3) . . . ? C22 C21 C23 30.6(2) . . . ? C18 C22 C20 60.1(2) . . . ? C18 C22 C21 90.3(3) . . . ? C18 C22 C23 29.7(2) . . . ? C20 C22 C21 30.2(2) . . . ? C20 C22 C23 89.7(3) . . . ? C21 C22 C23 119.9(4) . . . ? C18 C23 C19 30.3(2) . . . ? C18 C23 C21 90.8(3) . . . ? C18 C23 C22 120.3(4) . . . ? C19 C23 C21 60.4(2) . . . ? C19 C23 C22 90.0(3) . . . ? C21 C23 C22 29.5(2) . . . ? C5 C24 C25 110.0(2) . . . ? C24 C25 C26 120.0(3) . . . ? C24 C25 C27 148.5(2) . . . ? C24 C25 C29 151.1(2) . . . ? C24 C25 C30 122.2(3) . . . ? C24 C25 O3 92.0(2) . . . ? C26 C25 C27 28.6(2) . . . ? C26 C25 C29 88.5(2) . . . ? C26 C25 C30 117.8(3) . . . ? C26 C25 O3 148.1(2) . . . ? C27 C25 C29 59.9(1) . . . ? C27 C25 C30 89.2(2) . . . ? C27 C25 O3 119.5(2) . . . ? C29 C25 C30 29.4(2) . . . ? C29 C25 O3 59.8(1) . . . ? C30 C25 O3 30.4(2) . . . ? C25 C26 C27 122.8(3) . . . ? C25 C26 C28 91.1(2) . . . ? C25 C26 C30 31.1(2) . . . ? C27 C26 C28 31.7(2) . . . ? C27 C26 C30 91.7(2) . . . ? C28 C26 C30 60.1(1) . . . ? C25 C27 C26 28.6(2) . . . ? C25 C27 C28 88.0(2) . . . ? C25 C27 C29 59.8(1) . . . ? C25 C27 C31 150.5(3) . . . ? C25 C27 C32 136.7(3) . . . ? C26 C27 C28 116.6(3) . . . ? C26 C27 C29 88.4(2) . . . ? C26 C27 C31 122.0(3) . . . ? C26 C27 C32 120.5(3) . . . ? C28 C27 C29 28.2(2) . . . ? C28 C27 C31 121.4(3) . . . ? C28 C27 C32 108.7(3) . . . ? C29 C27 C31 149.4(3) . . . ? C29 C27 C32 127.8(3) . . . ? C31 C27 C32 36.1(2) . . . ? C26 C28 C27 31.7(2) . . . ? C26 C28 C29 91.6(2) . . . ? C26 C28 C30 60.2(1) . . . ? C27 C28 C29 123.3(3) . . . ? C27 C28 C30 91.9(2) . . . ? C29 C28 C30 31.4(2) . . . ? C25 C29 C27 60.2(1) . . . ? C25 C29 C28 88.8(2) . . . ? C25 C29 C30 29.1(2) . . . ? C25 C29 O3 59.6(1) . . . ? C25 C29 C41 150.7(2) . . . ? C27 C29 C28 28.5(2) . . . ? C27 C29 C30 89.3(2) . . . ? C27 C29 O3 119.6(2) . . . ? C27 C29 C41 148.8(2) . . . ? C28 C29 C30 117.8(3) . . . ? C28 C29 O3 148.1(2) . . . ? C28 C29 C41 120.3(3) . . . ? C30 C29 O3 30.4(2) . . . ? C30 C29 C41 121.9(3) . . . ? O3 C29 C41 91.6(2) . . . ? C25 C30 C26 31.1(2) . . . ? C25 C30 C28 90.8(2) . . . ? C25 C30 C29 121.5(3) . . . ? C25 C30 O3 119.4(3) . . . ? C25 C30 C35 116.6(2) . . . ? C26 C30 C28 59.7(1) . . . ? C26 C30 C29 90.5(2) . . . ? C26 C30 O3 150.3(2) . . . ? C26 C30 C35 135.4(2) . . . ? C28 C30 C29 30.8(2) . . . ? C28 C30 O3 149.8(2) . . . ? C28 C30 C35 131.1(2) . . . ? C29 C30 O3 119.1(3) . . . ? C29 C30 C35 110.6(2) . . . ? O3 C30 C35 35.3(1) . . . ? C27 C31 C32 107.1(3) . . . ? C27 C31 C33 112.6(3) . . . ? C27 C31 C34 113.0(3) . . . ? C32 C31 C33 105.0(5) . . . ? C32 C31 C34 109.0(5) . . . ? C33 C31 C34 109.7(5) . . . ? C27 C32 C31 36.7(2) . . . ? C27 C32 C33 62.7(2) . . . ? C27 C32 C34 61.8(2) . . . ? C31 C32 C33 37.2(3) . . . ? C31 C32 C34 34.9(3) . . . ? C33 C32 C34 60.4(3) . . . ? C31 C33 C32 37.8(3) . . . ? C31 C33 C34 34.8(3) . . . ? C32 C33 C34 60.7(3) . . . ? C31 C34 C32 36.1(3) . . . ? C31 C34 C33 35.4(3) . . . ? C32 C34 C33 58.9(3) . . . ? NA O3 C25 125.7(1) . . . ? NA O3 C29 126.3(1) . . . ? NA O3 C30 133.0(2) . . . ? NA O3 C35 116.4(2) . . . ? NA O3 C36 80.7(1) . . . ? C25 O3 C29 60.7(1) . . . ? C25 O3 C30 30.2(2) . . . ? C25 O3 C35 110.3(2) . . . ? C25 O3 C36 133.8(1) . . . ? C29 O3 C30 30.5(2) . . . ? C29 O3 C35 105.0(2) . . . ? C29 O3 C36 138.0(1) . . . ? C30 O3 C35 110.5(2) . . . ? C30 O3 C36 146.2(2) . . . ? C35 O3 C36 36.6(2) . . . ? C30 C35 O3 34.2(1) . . . ? C30 C35 C36 142.3(2) . . . ? C30 C35 O4 116.1(2) . . . ? C30 C35 N1 170.5(2) . . . ? O3 C35 C36 108.8(3) . . . ? O3 C35 O4 82.4(2) . . . ? O3 C35 N1 138.1(2) . . . ? C36 C35 O4 26.3(2) . . . ? C36 C35 N1 29.3(2) . . . ? O4 C35 N1 55.7(1) . . . ? O3 C36 C35 34.6(1) . . . ? O3 C36 O4 86.0(2) . . . ? O3 C36 N1 151.3(3) . . . ? O3 C36 C37 122.1(2) . . . ? O3 C36 C39 174.8(2) . . . ? C35 C36 O4 120.6(3) . . . ? C35 C36 N1 116.7(3) . . . ? C35 C36 C37 87.5(2) . . . ? C35 C36 C39 149.5(3) . . . ? O4 C36 N1 122.7(3) . . . ? O4 C36 C37 151.9(3) . . . ? O4 C36 C39 89.8(2) . . . ? N1 C36 C37 29.2(2) . . . ? N1 C36 C39 33.0(2) . . . ? C37 C36 C39 62.1(2) . . . ? NA O4 C35 90.4(1) . . . ? NA O4 C36 122.2(2) . . . ? NA O4 N1 150.0(1) . . . ? C35 O4 C36 33.0(2) . . . ? C35 O4 N1 62.9(1) . . . ? C36 O4 N1 29.9(2) . . . ? C35 N1 C36 33.9(2) . . . ? C35 N1 O4 61.4(1) . . . ? C35 N1 C37 90.8(2) . . . ? C35 N1 C39 151.4(2) . . . ? C35 N1 C40 137.0(2) . . . ? C36 N1 O4 27.5(2) . . . ? C36 N1 C37 124.7(3) . . . ? C36 N1 C39 117.7(3) . . . ? C36 N1 C40 110.0(3) . . . ? O4 N1 C37 152.2(3) . . . ? O4 N1 C39 90.3(2) . . . ? O4 N1 C40 86.2(2) . . . ? C37 N1 C39 117.4(3) . . . ? C37 N1 C40 118.2(2) . . . ? C39 N1 C40 33.7(3) . . . ? C36 C37 N1 26.0(2) . . . ? C36 C37 C38 124.8(3) . . . ? N1 C37 C38 114.9(3) . . . ? C36 C39 N1 29.4(2) . . . ? C36 C39 C40 106.9(3) . . . ? N1 C39 C40 112.3(4) . . . ? N1 C40 C39 34.0(2) . . . ? C29 C41 C42 111.2(3) . . . ? C41 C42 C43 120.4(3) . . . ? C41 C42 C44 149.1(3) . . . ? C41 C42 C46 150.5(2) . . . ? C41 C42 C47 121.4(3) . . . ? C41 C42 O5 91.0(2) . . . ? C43 C42 C44 28.7(2) . . . ? C43 C42 C46 88.8(2) . . . ? C43 C42 C47 118.1(3) . . . ? C43 C42 O5 148.5(2) . . . ? C44 C42 C46 60.2(1) . . . ? C44 C42 C47 89.5(2) . . . ? C44 C42 O5 119.9(2) . . . ? C46 C42 C47 29.5(2) . . . ? C46 C42 O5 60.0(1) . . . ? C47 C42 O5 30.6(2) . . . ? C42 C43 C44 122.7(3) . . . ? C42 C43 C45 91.0(2) . . . ? C42 C43 C47 30.8(2) . . . ? C44 C43 C45 31.8(2) . . . ? C44 C43 C47 91.9(2) . . . ? C45 C43 C47 60.2(1) . . . ? C42 C44 C43 28.7(2) . . . ? C42 C44 C45 87.9(2) . . . ? C42 C44 C46 59.7(1) . . . ? C42 C44 C48 150.7(3) . . . ? C42 C44 C51 139.3(2) . . . ? C43 C44 C45 116.5(3) . . . ? C43 C44 C46 88.3(2) . . . ? C43 C44 C48 122.3(3) . . . ? C43 C44 C51 124.6(3) . . . ? C45 C44 C46 28.2(2) . . . ? C45 C44 C48 121.2(3) . . . ? C45 C44 C51 105.6(2) . . . ? C46 C44 C48 149.3(3) . . . ? C46 C44 C51 126.1(2) . . . ? C48 C44 C51 36.0(2) . . . ? C43 C45 C44 31.7(2) . . . ? C43 C45 C46 91.6(2) . . . ? C43 C45 C47 60.1(1) . . . ? C44 C45 C46 123.3(3) . . . ? C44 C45 C47 91.8(2) . . . ? C46 C45 C47 31.6(2) . . . ? C42 C46 C44 60.1(1) . . . ? C42 C46 C45 88.6(2) . . . ? C42 C46 C47 29.0(2) . . . ? C42 C46 O5 59.4(1) . . . ? C42 C46 C65 149.9(2) . . . ? C42 C46 C66 131.7(2) . . . ? C44 C46 C45 28.5(2) . . . ? C44 C46 C47 88.9(2) . . . ? C44 C46 O5 119.2(2) . . . ? C44 C46 C65 148.1(2) . . . ? C44 C46 C66 127.0(2) . . . ? C45 C46 C47 117.3(3) . . . ? C45 C46 O5 147.4(3) . . . ? C45 C46 C65 120.2(3) . . . ? C45 C46 C66 109.0(2) . . . ? C47 C46 O5 30.4(2) . . . ? C47 C46 C65 122.3(3) . . . ? C47 C46 C66 118.3(2) . . . ? O5 C46 C65 92.4(2) . . . ? O5 C46 C66 98.0(1) . . . ? C65 C46 C66 34.9(2) . . . ? C42 C47 C43 31.0(2) . . . ? C42 C47 C45 90.7(2) . . . ? C42 C47 C46 121.6(3) . . . ? C42 C47 O5 119.3(3) . . . ? C42 C47 C52 122.9(2) . . . ? C43 C47 C45 59.7(1) . . . ? C43 C47 C46 90.7(2) . . . ? C43 C47 O5 150.1(2) . . . ? C43 C47 C52 140.9(2) . . . ? C45 C47 C46 31.1(2) . . . ? C45 C47 O5 149.8(2) . . . ? C45 C47 C52 128.2(2) . . . ? C46 C47 O5 119.1(3) . . . ? C46 C47 C52 106.3(2) . . . ? O5 C47 C52 33.3(1) . . . ? C44 C48 C49 110.4(3) . . . ? C44 C48 C50 112.5(3) . . . ? C44 C48 C51 108.3(3) . . . ? C49 C48 C50 107.8(4) . . . ? C49 C48 C51 108.4(3) . . . ? C50 C48 C51 109.4(4) . . . ? C48 C49 C50 35.9(2) . . . ? C48 C49 C51 35.9(2) . . . ? C50 C49 C51 60.5(2) . . . ? C48 C50 C49 36.3(2) . . . ? C48 C50 C51 35.6(2) . . . ? C49 C50 C51 60.3(2) . . . ? C44 C51 C48 35.7(2) . . . ? C44 C51 C49 60.6(2) . . . ? C44 C51 C50 61.1(2) . . . ? C48 C51 C49 35.7(2) . . . ? C48 C51 C50 35.0(2) . . . ? C49 C51 C50 59.2(2) . . . ? NA O5 C42 127.3(1) . . . ? NA O5 C46 124.6(1) . . . ? NA O5 C47 133.1(2) . . . ? NA O5 C52 110.5(2) . . . ? C42 O5 C46 60.6(1) . . . ? C42 O5 C47 30.1(2) . . . ? C42 O5 C52 118.9(2) . . . ? C46 O5 C47 30.5(2) . . . ? C46 O5 C52 103.4(2) . . . ? C47 O5 C52 114.2(2) . . . ? C47 C52 O5 32.5(1) . . . ? C47 C52 P2 113.0(2) . . . ? O5 C52 P2 115.2(2) . . . ? C52 P2 O6 113.6(1) . . . ? C52 P2 C53 100.0(2) . . . ? C52 P2 C59 108.9(2) . . . ? O6 P2 C53 113.6(2) . . . ? O6 P2 C59 111.5(2) . . . ? C53 P2 C59 108.5(2) . . . ? P2 C53 C54 123.1(3) . . . ? P2 C53 C55 152.9(2) . . . ? P2 C53 C57 147.6(2) . . . ? P2 C53 C58 118.0(3) . . . ? C54 C53 C55 29.9(2) . . . ? C54 C53 C57 89.1(3) . . . ? C54 C53 C58 118.8(3) . . . ? C55 C53 C57 59.2(2) . . . ? C55 C53 C58 89.0(3) . . . ? C57 C53 C58 29.8(2) . . . ? C53 C54 C55 120.3(4) . . . ? C53 C54 C56 90.6(3) . . . ? C53 C54 C58 30.4(2) . . . ? C55 C54 C56 29.7(2) . . . ? C55 C54 C58 90.0(3) . . . ? C56 C54 C58 60.3(2) . . . ? C53 C55 C54 29.8(2) . . . ? C53 C55 C56 90.1(3) . . . ? C53 C55 C57 60.2(2) . . . ? C54 C55 C56 119.9(4) . . . ? C54 C55 C57 90.0(3) . . . ? C56 C55 C57 29.9(2) . . . ? C54 C56 C55 30.4(2) . . . ? C54 C56 C57 90.1(3) . . . ? C54 C56 C58 59.7(2) . . . ? C55 C56 C57 120.5(4) . . . ? C55 C56 C58 90.1(3) . . . ? C57 C56 C58 30.4(2) . . . ? C53 C57 C55 60.6(2) . . . ? C53 C57 C56 90.2(3) . . . ? C53 C57 C58 29.3(2) . . . ? C55 C57 C56 29.6(2) . . . ? C55 C57 C58 90.0(3) . . . ? C56 C57 C58 119.6(4) . . . ? C53 C58 C54 30.8(2) . . . ? C53 C58 C56 90.8(3) . . . ? C53 C58 C57 120.9(4) . . . ? C54 C58 C56 60.0(2) . . . ? C54 C58 C57 90.1(3) . . . ? C56 C58 C57 30.1(2) . . . ? P2 C59 C60 117.1(3) . . . ? P2 C59 C61 146.7(2) . . . ? P2 C59 C63 154.3(2) . . . ? P2 C59 C64 124.6(3) . . . ? C60 C59 C61 29.7(2) . . . ? C60 C59 C63 88.6(3) . . . ? C60 C59 C64 118.3(3) . . . ? C61 C59 C63 59.0(2) . . . ? C61 C59 C64 88.7(2) . . . ? C63 C59 C64 29.7(2) . . . ? C59 C60 C61 120.6(3) . . . ? C59 C60 C62 91.2(2) . . . ? C59 C60 C64 30.8(2) . . . ? C61 C60 C62 29.4(2) . . . ? C61 C60 C64 89.8(3) . . . ? C62 C60 C64 60.3(2) . . . ? C59 C61 C60 29.7(2) . . . ? C59 C61 C62 90.7(3) . . . ? C59 C61 C63 60.3(2) . . . ? C60 C61 C62 120.4(4) . . . ? C60 C61 C63 90.1(3) . . . ? C62 C61 C63 30.4(2) . . . ? C60 C62 C61 30.1(2) . . . ? C60 C62 C63 89.7(3) . . . ? C60 C62 C64 60.0(2) . . . ? C61 C62 C63 119.9(4) . . . ? C61 C62 C64 90.1(3) . . . ? C63 C62 C64 29.8(2) . . . ? C59 C63 C61 60.7(2) . . . ? C59 C63 C62 90.5(3) . . . ? C59 C63 C64 30.0(2) . . . ? C61 C63 C62 29.8(2) . . . ? C61 C63 C64 90.6(3) . . . ? C62 C63 C64 120.4(4) . . . ? C59 C64 C60 30.8(2) . . . ? C59 C64 C62 90.5(2) . . . ? C59 C64 C63 120.3(3) . . . ? C60 C64 C62 59.7(2) . . . ? C60 C64 C63 89.5(3) . . . ? C62 C64 C63 29.8(2) . . . ? C46 C65 C66 110.1(3) . . . ? C46 C66 C65 35.0(2) . . . ? C46 C66 C67 108.0(2) . . . ? C46 C66 C68 128.4(2) . . . ? C46 C66 C70 136.7(2) . . . ? C46 C66 C71 121.5(2) . . . ? C46 C66 O7 99.5(1) . . . ? C65 C66 C67 119.8(3) . . . ? C65 C66 C68 148.3(2) . . . ? C65 C66 C70 151.4(2) . . . ? C65 C66 C71 122.8(3) . . . ? C65 C66 O7 92.3(2) . . . ? C67 C66 C68 28.6(2) . . . ? C67 C66 C70 88.5(2) . . . ? C67 C66 C71 117.3(3) . . . ? C67 C66 O7 147.8(3) . . . ? C68 C66 C70 59.9(1) . . . ? C68 C66 C71 88.8(2) . . . ? C68 C66 O7 119.4(2) . . . ? C70 C66 C71 29.0(2) . . . ? C70 C66 O7 59.7(1) . . . ? C71 C66 O7 30.8(2) . . . ? C66 C67 C68 122.7(3) . . . ? C66 C67 C69 91.2(2) . . . ? C66 C67 C71 31.2(2) . . . ? C68 C67 C69 31.5(2) . . . ? C68 C67 C71 91.5(2) . . . ? C69 C67 C71 60.1(1) . . . ? C66 C68 C67 28.8(2) . . . ? C66 C68 C69 88.3(2) . . . ? C66 C68 C70 59.7(1) . . . ? C66 C68 C72 150.6(2) . . . ? C66 C68 C74 138.2(2) . . . ? C67 C68 C69 117.0(3) . . . ? C67 C68 C70 88.4(2) . . . ? C67 C68 C72 122.1(3) . . . ? C67 C68 C74 123.2(2) . . . ? C69 C68 C70 28.6(2) . . . ? C69 C68 C72 120.7(3) . . . ? C69 C68 C74 105.3(2) . . . ? C70 C68 C72 149.1(3) . . . ? C70 C68 C74 125.2(2) . . . ? C72 C68 C74 35.8(2) . . . ? C67 C69 C68 31.5(2) . . . ? C67 C69 C70 91.2(2) . . . ? C67 C69 C71 60.1(1) . . . ? C68 C69 C70 122.6(3) . . . ? C68 C69 C71 91.5(2) . . . ? C70 C69 C71 31.1(2) . . . ? C66 C70 C68 60.4(1) . . . ? C66 C70 C69 89.1(2) . . . ? C66 C70 C71 28.9(2) . . . ? C66 C70 O7 59.5(1) . . . ? C66 C70 C82 150.2(2) . . . ? C68 C70 C69 28.7(2) . . . ? C68 C70 C71 89.2(2) . . . ? C68 C70 O7 119.6(2) . . . ? C68 C70 C82 149.1(2) . . . ? C69 C70 C71 117.9(3) . . . ? C69 C70 O7 148.2(2) . . . ? C69 C70 C82 120.5(3) . . . ? C71 C70 O7 30.6(2) . . . ? C71 C70 C82 121.6(3) . . . ? O7 C70 C82 91.3(2) . . . ? C66 C71 C67 31.5(2) . . . ? C66 C71 C69 91.2(2) . . . ? C66 C71 C70 122.1(3) . . . ? C66 C71 O7 118.8(3) . . . ? C66 C71 C76 113.4(2) . . . ? C67 C71 C69 59.8(1) . . . ? C67 C71 C70 90.8(2) . . . ? C67 C71 O7 150.0(2) . . . ? C67 C71 C76 132.8(2) . . . ? C69 C71 C70 31.0(2) . . . ? C69 C71 O7 149.9(2) . . . ? C69 C71 C76 132.3(2) . . . ? C70 C71 O7 119.1(3) . . . ? C70 C71 C76 112.8(2) . . . ? O7 C71 C76 35.1(1) . . . ? C68 C72 C73 112.3(3) . . . ? C68 C72 C74 108.2(3) . . . ? C68 C72 C75 111.0(3) . . . ? C73 C72 C74 108.2(3) . . . ? C73 C72 C75 108.6(3) . . . ? C74 C72 C75 108.4(3) . . . ? C72 C73 C74 35.8(2) . . . ? C72 C73 C75 35.5(2) . . . ? C74 C73 C75 59.8(2) . . . ? C68 C74 C72 36.1(2) . . . ? C68 C74 C73 61.9(2) . . . ? C68 C74 C75 61.2(2) . . . ? C72 C74 C73 36.0(2) . . . ? C72 C74 C75 35.8(2) . . . ? C73 C74 C75 60.2(2) . . . ? C72 C75 C73 35.8(2) . . . ? C72 C75 C74 35.8(2) . . . ? C73 C75 C74 60.0(2) . . . ? NA O7 C66 124.4(1) . . . ? NA O7 C70 126.7(1) . . . ? NA O7 C71 132.2(2) . . . ? NA O7 C76 116.8(2) . . . ? NA O7 C77 81.8(1) . . . ? C66 O7 C70 60.8(1) . . . ? C66 O7 C71 30.5(2) . . . ? C66 O7 C76 108.3(2) . . . ? C66 O7 C77 126.2(1) . . . ? C70 O7 C71 30.3(2) . . . ? C70 O7 C76 107.5(2) . . . ? C70 O7 C77 143.2(2) . . . ? C71 O7 C76 111.1(2) . . . ? C71 O7 C77 144.0(2) . . . ? C76 O7 C77 36.7(2) . . . ? C71 C76 O7 33.9(1) . . . ? C71 C76 C77 139.0(3) . . . ? C71 C76 O8 113.7(2) . . . ? C71 C76 N2 163.4(2) . . . ? O7 C76 C77 108.2(3) . . . ? O7 C76 O8 81.9(2) . . . ? O7 C76 N2 137.7(2) . . . ? C77 C76 O8 26.4(2) . . . ? C77 C76 N2 29.5(2) . . . ? O8 C76 N2 55.8(1) . . . ? O7 C77 C76 35.0(2) . . . ? O7 C77 O8 86.0(2) . . . ? O7 C77 N2 152.1(3) . . . ? O7 C77 C78 123.0(2) . . . ? O7 C77 C80 174.7(2) . . . ? C76 C77 O8 121.0(3) . . . ? C76 C77 N2 117.2(3) . . . ? C76 C77 C78 88.1(2) . . . ? C76 C77 C80 149.6(3) . . . ? O8 C77 N2 121.8(3) . . . ? O8 C77 C78 150.9(3) . . . ? O8 C77 C80 89.4(2) . . . ? N2 C77 C78 29.1(2) . . . ? N2 C77 C80 32.4(2) . . . ? C78 C77 C80 61.5(2) . . . ? NA O8 C76 88.7(1) . . . ? NA O8 C77 120.2(2) . . . ? NA O8 N2 148.8(1) . . . ? C76 O8 C77 32.6(2) . . . ? C76 O8 N2 63.1(1) . . . ? C77 O8 N2 30.4(2) . . . ? C76 N2 C77 33.3(2) . . . ? C76 N2 O8 61.1(1) . . . ? C76 N2 C78 90.9(2) . . . ? C76 N2 C79 96.7(2) . . . ? C76 N2 C80 151.3(3) . . . ? C76 N2 C81 132.8(2) . . . ? C77 N2 O8 27.8(2) . . . ? C77 N2 C78 124.2(3) . . . ? C77 N2 C79 124.0(3) . . . ? C77 N2 C80 118.0(3) . . . ? C77 N2 C81 108.9(3) . . . ? O8 N2 C78 151.9(2) . . . ? O8 N2 C79 142.6(2) . . . ? O8 N2 C80 90.3(2) . . . ? O8 N2 C81 86.4(2) . . . ? C78 N2 C79 34.6(2) . . . ? C78 N2 C80 117.6(3) . . . ? C78 N2 C81 114.3(3) . . . ? C79 N2 C80 108.2(3) . . . ? C79 N2 C81 127.1(2) . . . ? C80 N2 C81 34.8(3) . . . ? C77 C78 N2 26.6(2) . . . ? C77 C78 C79 114.6(3) . . . ? N2 C78 C79 111.7(3) . . . ? N2 C79 C78 33.7(2) . . . ? C77 C80 N2 29.5(2) . . . ? C77 C80 C81 105.5(4) . . . ? N2 C80 C81 111.8(5) . . . ? N2 C81 C80 33.5(2) . . . ? C1 C82 C70 111.4(3) . . . ? F1 B F2 111.2(4) . . . ? F1 B F3 112.4(4) . . . ? F1 B F4 106.7(3) . . . ? F2 B F3 109.2(4) . . . ? F2 B F4 109.4(4) . . . ? F3 B F4 107.9(4) . . . ? B F1 F2 34.5(2) . . . ? B F1 F3 33.6(3) . . . ? B F1 F4 37.1(2) . . . ? F2 F1 F3 58.9(1) . . . ? F2 F1 F4 60.6(1) . . . ? F3 F1 F4 59.5(1) . . . ? B F2 F1 34.3(3) . . . ? B F2 F3 35.1(2) . . . ? B F2 F4 35.6(3) . . . ? F1 F2 F3 60.5(1) . . . ? F1 F2 F4 58.7(1) . . . ? F3 F2 F4 59.4(1) . . . ? B F3 F1 34.0(2) . . . ? B F3 F2 35.7(2) . . . ? B F3 F4 36.7(3) . . . ? F1 F3 F2 60.6(1) . . . ? F1 F3 F4 59.3(1) . . . ? F2 F3 F4 61.1(1) . . . ? B F4 F1 36.2(2) . . . ? B F4 F2 35.0(2) . . . ? B F4 F3 35.4(3) . . . ? F1 F4 F2 60.7(1) . . . ? F1 F4 F3 61.2(1) . . . ? F2 F4 F3 59.4(1) . . . ? C84 C83 C84a 52.1(6) . . . ? C83 C84 C85 125.5(8) . . . ? C83 C84 C84a 78.5(8) . . . ? C85 C84 C84a 47.0(6) . . . ? C84 C85 C86 174.8(6) . . . ? C84 C85 C86 128.0(7) . . 3_677 ? C84 C85 C84a 51.7(6) . . . ? C86 C85 C86 51.9(7) . . 3_677 ? C86 C85 C84a 127.9(8) . . . ? C86 C85 C84a 175.4(9) . 3_677 . ? C85 C86 C85 128.1(7) . . 3_677 ? C85 C86 C86 48.5(7) . . 3_677 ? C85 C86 C84a 128.1(6) . . 3_677 ? C85 C86 C86 79(1) . 3_677 3_677 ? C85 C86 C84a 2.3(4) . 3_677 3_677 ? C86 C86 C84a 79.6(9) . 3_677 3_677 ? C83 C84a C84 49.4(6) . . . ? C83 C84a C85 130.7(9) . . . ? C83 C84a C86 130.6(7) . . 3_677 ? C84 C84a C85 81.3(9) . . . ? C84 C84a C86 81.2(7) . . 3_677 ? C85 C84a C86 2.3(4) . . 3_677 ? C2 C1 C6 117.6(3) . . . ? C2 C1 C82 120.3(3) . . . ? C6 C1 C82 122.1(3) . . . ? C1 C2 C3 123.2(3) . . . ? C2 C3 C4 116.2(3) . . . ? C2 C3 C7 122.9(3) . . . ? C4 C3 C7 120.9(3) . . . ? C3 C4 C5 123.7(3) . . . ? C4 C5 C6 117.2(3) . . . ? C4 C5 C24 120.4(3) . . . ? C6 C5 C24 122.3(3) . . . ? C1 C6 C5 121.7(3) . . . ? C1 C6 O1 118.4(3) . . . ? C5 C6 O1 119.8(3) . . . ? C3 C7 C8 111.3(3) . . . ? C3 C7 C9 112.7(3) . . . ? C3 C7 C10 107.8(3) . . . ? C8 C7 C9 108.0(4) . . . ? C8 C7 C10 108.3(4) . . . ? C9 C7 C10 108.6(3) . . . ? C6 O1 C11 114.2(2) . . . ? O1 C11 P1 112.9(2) . . . ? C11 P1 O2 113.8(2) . . . ? C11 P1 C12 109.4(2) . . . ? C11 P1 C18 100.7(1) . . . ? O2 P1 C12 112.7(1) . . . ? O2 P1 C18 113.3(2) . . . ? C12 P1 C18 106.0(2) . . . ? P1 C12 C13 124.7(3) . . . ? P1 C12 C17 117.7(3) . . . ? C13 C12 C17 117.5(3) . . . ? C12 C13 C14 120.9(3) . . . ? C13 C14 C15 120.1(4) . . . ? C14 C15 C16 119.8(4) . . . ? C15 C16 C17 120.1(4) . . . ? C12 C17 C16 121.5(4) . . . ? P1 C18 C19 118.2(3) . . . ? P1 C18 C23 122.8(3) . . . ? C19 C18 C23 119.0(3) . . . ? C18 C19 C20 120.7(4) . . . ? C19 C20 C21 119.9(4) . . . ? C20 C21 C22 120.2(4) . . . ? C21 C22 C23 119.9(4) . . . ? C18 C23 C22 120.3(4) . . . ? C5 C24 C25 110.0(2) . . . ? C24 C25 C26 120.0(3) . . . ? C24 C25 C30 122.2(3) . . . ? C26 C25 C30 117.8(3) . . . ? C25 C26 C27 122.8(3) . . . ? C26 C27 C28 116.6(3) . . . ? C26 C27 C31 122.0(3) . . . ? C28 C27 C31 121.4(3) . . . ? C27 C28 C29 123.3(3) . . . ? C28 C29 C30 117.8(3) . . . ? C28 C29 C41 120.3(3) . . . ? C30 C29 C41 121.9(3) . . . ? C25 C30 C29 121.5(3) . . . ? C25 C30 O3 119.4(3) . . . ? C29 C30 O3 119.1(3) . . . ? C27 C31 C32 107.1(3) . . . ? C27 C31 C33 112.6(3) . . . ? C27 C31 C34 113.0(3) . . . ? C32 C31 C33 105.0(5) . . . ? C32 C31 C34 109.0(5) . . . ? C33 C31 C34 109.7(5) . . . ? C30 O3 C35 110.5(2) . . . ? O3 C35 C36 108.8(3) . . . ? C35 C36 O4 120.6(3) . . . ? C35 C36 N1 116.7(3) . . . ? O4 C36 N1 122.7(3) . . . ? C36 N1 C37 124.7(3) . . . ? C36 N1 C39 117.7(3) . . . ? C37 N1 C39 117.4(3) . . . ? N1 C37 C38 114.9(3) . . . ? N1 C39 C40 112.3(4) . . . ? C29 C41 C42 111.2(3) . . . ? C41 C42 C43 120.4(3) . . . ? C41 C42 C47 121.4(3) . . . ? C43 C42 C47 118.1(3) . . . ? C42 C43 C44 122.7(3) . . . ? C43 C44 C45 116.5(3) . . . ? C43 C44 C48 122.3(3) . . . ? C45 C44 C48 121.2(3) . . . ? C44 C45 C46 123.3(3) . . . ? C45 C46 C47 117.3(3) . . . ? C45 C46 C65 120.2(3) . . . ? C47 C46 C65 122.3(3) . . . ? C42 C47 C46 121.6(3) . . . ? C42 C47 O5 119.3(3) . . . ? C46 C47 O5 119.1(3) . . . ? C44 C48 C49 110.4(3) . . . ? C44 C48 C50 112.5(3) . . . ? C44 C48 C51 108.3(3) . . . ? C49 C48 C50 107.8(4) . . . ? C49 C48 C51 108.4(3) . . . ? C50 C48 C51 109.4(4) . . . ? C47 O5 C52 114.2(2) . . . ? O5 C52 P2 115.2(2) . . . ? C52 P2 O6 113.6(1) . . . ? C52 P2 C53 100.0(2) . . . ? C52 P2 C59 108.9(2) . . . ? O6 P2 C53 113.6(2) . . . ? O6 P2 C59 111.5(2) . . . ? C53 P2 C59 108.5(2) . . . ? P2 C53 C54 123.1(3) . . . ? P2 C53 C58 118.0(3) . . . ? C54 C53 C58 118.8(3) . . . ? C53 C54 C55 120.3(4) . . . ? C54 C55 C56 119.9(4) . . . ? C55 C56 C57 120.5(4) . . . ? C56 C57 C58 119.6(4) . . . ? C53 C58 C57 120.9(4) . . . ? P2 C59 C60 117.1(3) . . . ? P2 C59 C64 124.6(3) . . . ? C60 C59 C64 118.3(3) . . . ? C59 C60 C61 120.6(3) . . . ? C60 C61 C62 120.4(4) . . . ? C61 C62 C63 119.9(4) . . . ? C62 C63 C64 120.4(4) . . . ? C59 C64 C63 120.3(3) . . . ? C46 C65 C66 110.1(3) . . . ? C65 C66 C67 119.8(3) . . . ? C65 C66 C71 122.8(3) . . . ? C67 C66 C71 117.3(3) . . . ? C66 C67 C68 122.7(3) . . . ? C67 C68 C69 117.0(3) . . . ? C67 C68 C72 122.1(3) . . . ? C69 C68 C72 120.7(3) . . . ? C68 C69 C70 122.6(3) . . . ? C69 C70 C71 117.9(3) . . . ? C69 C70 C82 120.5(3) . . . ? C71 C70 C82 121.6(3) . . . ? C66 C71 C70 122.1(3) . . . ? C66 C71 O7 118.8(3) . . . ? C70 C71 O7 119.1(3) . . . ? C68 C72 C73 112.3(3) . . . ? C68 C72 C74 108.2(3) . . . ? C68 C72 C75 111.0(3) . . . ? C73 C72 C74 108.2(3) . . . ? C73 C72 C75 108.6(3) . . . ? C74 C72 C75 108.4(3) . . . ? C71 O7 C76 111.1(2) . . . ? O7 C76 C77 108.2(3) . . . ? C76 C77 O8 121.0(3) . . . ? C76 C77 N2 117.2(3) . . . ? O8 C77 N2 121.8(3) . . . ? C77 N2 C78 124.2(3) . . . ? C77 N2 C80 118.0(3) . . . ? C78 N2 C80 117.6(3) . . . ? N2 C78 C79 111.7(3) . . . ? N2 C80 C81 111.8(5) . . . ? C1 C82 C70 111.4(3) . . . ? F1 B F2 111.2(4) . . . ? F1 B F3 112.4(4) . . . ? F1 B F4 106.7(3) . . . ? F2 B F3 109.2(4) . . . ? F2 B F4 109.4(4) . . . ? F3 B F4 107.9(4) . . . ? C84 C83 C84a 52.1(6) . . . ? C83 C84 C85 125.5(8) . . . ? C83 C84 C84a 78.5(8) . . . ? C85 C84 C84a 47.0(6) . . . ? C84 C85 C86 174.8(6) . . . ? C84 C85 C86 128.0(7) . . 3_677 ? C84 C85 C84a 51.7(6) . . . ? C86 C85 C86 51.9(7) . . 3_677 ? C86 C85 C84a 127.9(8) . . . ? C86 C85 C84a 175.4(9) . 3_677 . ? C85 C86 C85 128.1(7) . . 3_677 ? C85 C86 C86 48.5(7) . . 3_677 ? C85 C86 C86 79(1) . 3_677 3_677 ? C83 C84a C84 49.4(6) . . . ? C83 C84a C85 130.7(9) . . . ? C84 C84a C85 81.3(9) . . . ?