# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 #TrackingRef '- am166full.cif' #============================================================================ _audit_creation_date 16-06-11 _audit_creation_method 'SHELXL and local programs' _audit_update_record ; ? ; # 1. SUBMISSION DETAILS _publ_contact_author_name 'Fanwick, Phillip E.' _publ_contact_author_address ; Department of Chemistry Purdue University 560 Oval Dr. W. Lafayette IN 47907-2084 USA ; _publ_contact_author_email pfanwick@purdue.edu _publ_contact_author_fax 1(765)4940239 _publ_contact_author_phone 1(765)4944572 _publ_requested_category ? _publ_requested_coeditor_name ? # 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_volume ? _journal_year ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses and footnotes # of all authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Mohammad, Adil' ; Department of Chemistry Purdue University W. Lafayette IN 47907 USA ; ; ? ; 'Bart, Suzanne C.' ; Department of Chemistry Purdue University W. Lafayette IN 47907 USA ; ; ? ; 'Fanwick, Phillip E.' ; Department of Chemistry Purdue University W. Lafayette IN 47907 USA ; ; ? ; # 4. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _database_code_CSD 'AM166 ' _publ_section_experimental ; ? ; _publ_section_references ; Johnson, C.K. (1976). ORTEP. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. Nonius(1998), Collect Users Manual, Nonius Delft, The Netherlands. Otwinowski Z. & Minor, W. (1997). Methods Enzymol., 276, 307-327. Prince, E. and Nicholson, W. L. (1983).Acta Cryst A39, 407-410. Sheldrick, G.M. (2008). Acta Cryst.,A64, 112-122. Sheldrick, G.M. (2008). Acta Cryst.,A64, 112-122. Spek A.L.(2003). J. Appl. Cryst.,36, 7-13. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ;? ; data_AM166 _database_code_depnum_ccdc_archive 'CCDC 847619' #TrackingRef '- am166full.cif' # 5. CRYSTAL DATA _chemical_compound_source ? _exptl_crystal_description needle _exptl_crystal_colour 1violet _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _chemical_name_systematic ; ? ; _chemical_formula_sum 'C86 H102 N6 O2 U2' _chemical_formula_moiety '2(C38 H47 N2 O1 U1),C10 H8 N2' _chemical_formula_structural ? _chemical_formula_weight 1727.87 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.9120(4) _cell_length_b 10.4913(5) _cell_length_c 17.3261(9) _cell_angle_alpha 86.613(3) _cell_angle_beta 88.157(2) _cell_angle_gamma 82.654(2) _cell_volume 1783.27(14) _cell_measurement_reflns_used 25742 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _cell_formula_units_z 1 _exptl_crystal_density_diffrn 1.609 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' loop_ _atom_type_symbol _atom_type_radius_bond U 1.42 O 0.73 N 0.75 C 0.77 H 0.32 _diffrn_radiation_type MO-K\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 4.589 _cell_measurement_temperature 150.00(2) _exptl_crystal_F_000 860 # 6. DATA COLLECTION _diffrn_ambient_temperature 150.00(2) _diffrn_measurement_device_type Nonius_KappaCCD _diffrn_radiation_monochromator 'graphite 002' _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.4320 _exptl_absorpt_correction_T_max 0.5260 _diffrn_reflns_number 25742 _diffrn_measured_fraction_theta_max 0.9900 _diffrn_reflns_theta_full 22.5 _diffrn_measured_fraction_theta_full 0.9900 _reflns_number_total 4633 _reflns_number_gt 4291 _reflns_threshold_expression >2.0\s(I) _diffrn_reflns_av_sigmaI/netI 0.0482 _diffrn_reflns_av_R_equivalents 0.0940 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 25.39 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_max 20 _diffrn_special_details 'mosaicity from Denzo/Scalepack is 2.43' _diffrn_standards_number 0 _diffrn_standards_interval_time . _diffrn_standards_decay_% ? # 7. REFINEMENT DATA _refine_special_details ; Outlier data were removed using a local program based on the method of Prince and Nicholson. Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs 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_R_factor_all 0.082 _refine_ls_R_factor_gt 0.075 _refine_ls_wR_factor_ref 0.189 _refine_ls_wR_factor_gt 0.185 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4633 _refine_ls_d_res_high 0.93 _refine_ls_number_parameters 444 _refine_ls_number_restraints 0 _refine_ls_goodness_of_fit_ref 1.235 _refine_ls_weighting_scheme 'calc ' _refine_ls_weighting_details '1/[\s^2^(Fo^2^)+(0.0886P)^2^+30.6475P] where P=(Fo^2^+2Fc^2^)/3 ' _refine_ls_shift/su_max 0.000 _refine_diff_density_max 3.83 _refine_diff_density_min -2.00 _refine_ls_extinction_method none _atom_type_scat_source 'International Tables for Crystallography (Vol C)' # 8. COMPUTING DATA _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _computing_structure_solution ; Direct methods (Shelxs97, Sheldrick, 2008) ; _computing_structure_refinement 'SHELX97 (Sheldrick, 2008)' _computing_molecular_graphics ; ORTEP (Johnson, 1976) PLATON (Spek, 2003) ; _computing_publication_material 'SHELX97(Sheldrick, 2008) and local programs' # 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_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 U1 0.30840(6) -0.95843(5) 0.26186(3) 0.0304(3) Uani 1 1 d . . . O30 0.4123(11) -1.1252(9) 0.2077(6) 0.037(3) Uani 1 1 d . . . N11 0.3341(12) -0.7176(11) 0.2520(7) 0.031(3) Uani 1 1 d . . . N21 0.4967(12) -0.9044(13) 0.1898(8) 0.039(3) Uani 1 1 d . . . N81 -0.0198(18) -0.4621(18) 0.3970(10) 0.068(5) Uani 1 1 d . . . C12 0.2460(17) -0.6278(14) 0.2868(9) 0.038(4) Uani 1 1 d . . . C13 0.2617(18) -0.4999(16) 0.2801(10) 0.043(4) Uani 1 1 d . . . C14 0.3681(18) -0.4581(14) 0.2362(9) 0.039(4) Uani 1 1 d . . . C15 0.4573(17) -0.5496(14) 0.2020(9) 0.036(4) Uani 1 1 d . . . C16 0.4419(16) -0.6791(14) 0.2103(9) 0.032(4) Uani 1 1 d . . . C22 0.5728(17) -1.0037(15) 0.1434(11) 0.042(4) Uani 1 1 d . . . C23 0.7220(17) -0.9871(17) 0.1298(10) 0.042(4) Uani 1 1 d . . . C24 0.7552(18) -0.8684(16) 0.1268(10) 0.045(4) Uani 1 1 d . . . C25 0.6596(16) -0.7615(14) 0.1450(9) 0.036(4) Uani 1 1 d . . . C26 0.5372(15) -0.7833(14) 0.1785(8) 0.030(3) Uani 1 1 d . . . C30 0.5482(18) -1.1321(16) 0.1814(10) 0.044(4) Uani 1 1 d . . . C31 0.5973(17) -1.2438(15) 0.1316(9) 0.037(4) Uani 1 1 d . . . C32 0.7194(19) -1.3185(15) 0.1492(10) 0.044(4) Uani 1 1 d . . . C33 0.7746(18) -1.4114(15) 0.1009(9) 0.041(4) Uani 1 1 d . . . C34 0.7106(17) -1.4397(16) 0.0359(9) 0.040(4) Uani 1 1 d . . . C35 0.5871(18) -1.3639(15) 0.0190(9) 0.040(4) Uani 1 1 d . . . C36 0.5331(17) -1.2685(15) 0.0660(10) 0.043(4) Uani 1 1 d . . . C37 0.772(2) -1.5437(16) -0.0153(11) 0.056(5) Uani 1 1 d . . . C41 0.4894(17) -1.0131(18) 0.3803(9) 0.043(4) Uani 1 1 d . . . C42 0.4017(18) -1.1073(17) 0.3904(9) 0.043(4) Uani 1 1 d . . . C43 0.2741(17) -1.0402(17) 0.4166(9) 0.042(4) Uani 1 1 d . . . C44 0.2892(18) -0.9098(14) 0.4224(9) 0.039(4) Uani 1 1 d . . . C45 0.4240(19) -0.8935(15) 0.3995(9) 0.040(4) Uani 1 1 d . . . C51 0.6448(19) -1.035(2) 0.3648(11) 0.059(5) Uani 1 1 d . . . C52 0.438(2) -1.2505(17) 0.3841(10) 0.056(5) Uani 1 1 d . . . C53 0.155(2) -1.1075(19) 0.4483(11) 0.056(5) Uani 1 1 d . . . C54 0.187(2) -0.8117(18) 0.4582(11) 0.055(5) Uani 1 1 d . . . C55 0.496(2) -0.7791(18) 0.4063(12) 0.060(5) Uani 1 1 d . . . C61 0.1470(18) -0.9258(16) 0.1337(9) 0.041(4) Uani 1 1 d . . . C62 0.1198(18) -1.0445(15) 0.1680(10) 0.042(4) Uani 1 1 d . . . C63 0.0492(16) -1.0266(15) 0.2362(10) 0.041(4) Uani 1 1 d . . . C64 0.0253(16) -0.8933(13) 0.2475(9) 0.033(4) Uani 1 1 d . . . C65 0.0865(18) -0.8312(18) 0.1825(9) 0.045(4) Uani 1 1 d . . . C71 0.211(2) -0.900(2) 0.0555(10) 0.064(6) Uani 1 1 d . . . C72 0.1528(18) -1.1743(17) 0.1304(12) 0.053(5) Uani 1 1 d . . . C73 -0.0161(17) -1.1315(18) 0.2868(12) 0.055(5) Uani 1 1 d . . . C74 -0.0690(19) -0.8263(19) 0.3067(11) 0.053(5) Uani 1 1 d . . . C75 0.062(2) -0.6896(17) 0.1574(13) 0.061(5) Uani 1 1 d . . . C82 -0.053(2) -0.4996(18) 0.4701(11) 0.054(5) Uani 1 1 d . . . C83 -0.178(2) -0.5342(19) 0.4876(14) 0.065(6) Uani 1 1 d . . . C84 -0.276(2) -0.527(2) 0.4296(12) 0.065(6) Uani 1 1 d . . . C85 -0.241(3) -0.4882(18) 0.3547(13) 0.068(6) Uani 1 1 d . . . C86 -0.112(2) -0.4539(19) 0.3432(12) 0.061(5) Uani 1 1 d . . . H12 0.1715 -0.6543 0.3167 0.045 Uiso 1 1 calc R . . H13 0.1990 -0.4393 0.3058 0.052 Uiso 1 1 calc R . . H14 0.3790 -0.3694 0.2301 0.047 Uiso 1 1 calc R . . H15 0.5317 -0.5237 0.1717 0.044 Uiso 1 1 calc R . . H22 0.5301 -0.9968 0.0915 0.050 Uiso 1 1 calc R . . H23 0.7891 -1.0593 0.1236 0.050 Uiso 1 1 calc R . . H24 0.8456 -0.8547 0.1120 0.053 Uiso 1 1 calc R . . H25 0.6802 -0.6761 0.1342 0.043 Uiso 1 1 calc R . . H30 0.6048 -1.1446 0.2286 0.053 Uiso 1 1 calc R . . H32 0.7650 -1.3052 0.1949 0.053 Uiso 1 1 calc R . . H33 0.8605 -1.4583 0.1129 0.049 Uiso 1 1 calc R . . H35 0.5399 -1.3788 -0.0258 0.048 Uiso 1 1 calc R . . H36 0.4494 -1.2184 0.0528 0.051 Uiso 1 1 calc R . . H44 0.2546 -0.8861 0.3692 0.047 Uiso 1 1 calc R . . H83 -0.1996 -0.5634 0.5389 0.078 Uiso 1 1 calc R . . H84 -0.3645 -0.5479 0.4419 0.079 Uiso 1 1 calc R . . H85 -0.3031 -0.4855 0.3136 0.081 Uiso 1 1 calc R . . H86 -0.0877 -0.4220 0.2929 0.073 Uiso 1 1 calc R . . H37A 0.8713 -1.5440 -0.0185 0.084 Uiso 1 1 calc R . . H37B 0.7350 -1.5275 -0.0672 0.084 Uiso 1 1 calc R . . H37C 0.7511 -1.6274 0.0064 0.084 Uiso 1 1 calc R . . H51A 0.6687 -0.9777 0.3210 0.088 Uiso 1 1 calc R . . H51B 0.6725 -1.1246 0.3526 0.088 Uiso 1 1 calc R . . H51C 0.6918 -1.0158 0.4109 0.088 Uiso 1 1 calc R . . H52A 0.4937 -1.2667 0.3369 0.083 Uiso 1 1 calc R . . H52B 0.3550 -1.2912 0.3820 0.083 Uiso 1 1 calc R . . H52C 0.4902 -1.2866 0.4293 0.083 Uiso 1 1 calc R . . H53A 0.1657 -1.1277 0.5039 0.084 Uiso 1 1 calc R . . H53B 0.1534 -1.1872 0.4218 0.084 Uiso 1 1 calc R . . H53C 0.0699 -1.0508 0.4395 0.084 Uiso 1 1 calc R . . H54A 0.0954 -0.8231 0.4421 0.082 Uiso 1 1 calc R . . H54B 0.2068 -0.7252 0.4412 0.082 Uiso 1 1 calc R . . H54C 0.1913 -0.8226 0.5146 0.082 Uiso 1 1 calc R . . H55A 0.5506 -0.7907 0.4529 0.090 Uiso 1 1 calc R . . H55B 0.4291 -0.7021 0.4098 0.090 Uiso 1 1 calc R . . H55C 0.5555 -0.7689 0.3607 0.090 Uiso 1 1 calc R . . H71A 0.2666 -0.9785 0.0394 0.097 Uiso 1 1 calc R . . H71B 0.2679 -0.8311 0.0580 0.097 Uiso 1 1 calc R . . H71C 0.1391 -0.8743 0.0179 0.097 Uiso 1 1 calc R . . H72A 0.2092 -1.2347 0.1651 0.079 Uiso 1 1 calc R . . H72B 0.2022 -1.1618 0.0812 0.079 Uiso 1 1 calc R . . H72C 0.0680 -1.2091 0.1211 0.079 Uiso 1 1 calc R . . H73A -0.0897 -1.1603 0.2585 0.082 Uiso 1 1 calc R . . H73B -0.0530 -1.0953 0.3351 0.082 Uiso 1 1 calc R . . H73C 0.0532 -1.2048 0.2986 0.082 Uiso 1 1 calc R . . H74A -0.1620 -0.8134 0.2875 0.080 Uiso 1 1 calc R . . H74B -0.0399 -0.7427 0.3157 0.080 Uiso 1 1 calc R . . H74C -0.0664 -0.8794 0.3552 0.080 Uiso 1 1 calc R . . H75A 0.0030 -0.6775 0.1126 0.092 Uiso 1 1 calc R . . H75B 0.1492 -0.6585 0.1434 0.092 Uiso 1 1 calc R . . H75C 0.0181 -0.6410 0.2000 0.092 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 U1 0.0376(4) 0.0223(3) 0.0307(4) -0.0039(2) 0.0027(2) 0.0020(2) O30 0.047(7) 0.018(5) 0.046(6) -0.004(5) 0.012(5) -0.005(5) N11 0.034(7) 0.021(6) 0.039(7) -0.004(6) -0.005(6) 0.000(6) N21 0.028(7) 0.051(9) 0.041(8) -0.002(6) 0.011(6) -0.027(7) N81 0.071(12) 0.078(12) 0.049(10) 0.009(10) 0.006(9) 0.007(9) C12 0.047(10) 0.025(8) 0.041(9) -0.002(7) 0.006(8) -0.004(7) C13 0.046(10) 0.035(9) 0.046(10) 0.009(8) -0.004(8) -0.005(8) C14 0.061(11) 0.019(8) 0.038(9) -0.006(8) 0.002(8) -0.005(7) C15 0.052(10) 0.024(8) 0.036(9) -0.014(7) -0.002(7) 0.000(7) C16 0.039(9) 0.023(8) 0.034(9) -0.007(7) -0.004(7) 0.002(7) C22 0.039(10) 0.024(8) 0.061(11) -0.005(7) 0.010(8) 0.001(8) C23 0.037(9) 0.044(10) 0.044(10) -0.004(8) 0.010(8) -0.013(8) C24 0.044(10) 0.038(10) 0.048(10) -0.002(8) 0.011(8) 0.013(8) C25 0.049(10) 0.020(8) 0.040(9) -0.011(7) -0.006(8) 0.007(7) C26 0.037(9) 0.030(8) 0.024(8) -0.013(7) -0.001(7) 0.000(7) C30 0.051(11) 0.042(10) 0.040(10) -0.013(8) 0.009(8) -0.012(8) C31 0.047(10) 0.030(9) 0.037(9) -0.015(8) 0.002(8) -0.006(7) C32 0.061(12) 0.026(9) 0.046(10) -0.008(8) -0.002(9) 0.003(8) C33 0.049(10) 0.030(9) 0.041(10) 0.005(8) -0.008(8) 0.003(8) C34 0.047(10) 0.034(9) 0.038(10) -0.005(8) 0.016(8) 0.002(8) C35 0.058(11) 0.029(9) 0.035(9) -0.013(8) -0.009(8) 0.002(7) C36 0.036(9) 0.031(9) 0.059(11) 0.003(7) -0.001(8) 0.001(8) C37 0.080(14) 0.031(9) 0.053(11) 0.000(9) 0.019(10) 0.002(8) C41 0.037(9) 0.057(11) 0.036(9) -0.006(8) 0.005(7) -0.007(8) C42 0.054(11) 0.046(10) 0.029(9) -0.001(9) -0.011(8) -0.002(8) C43 0.042(10) 0.053(11) 0.027(8) 0.000(8) -0.005(7) 0.014(8) C44 0.060(11) 0.023(8) 0.029(8) 0.012(8) 0.002(8) 0.007(7) C45 0.066(12) 0.027(9) 0.026(8) -0.007(8) 0.004(8) 0.000(7) C51 0.051(12) 0.084(15) 0.039(10) 0.001(10) -0.003(9) 0.000(10) C52 0.086(15) 0.037(10) 0.040(10) 0.006(10) -0.003(10) 0.006(8) C53 0.057(12) 0.062(13) 0.050(11) -0.015(10) 0.009(9) 0.001(10) C54 0.070(13) 0.048(11) 0.043(10) 0.005(10) 0.003(9) -0.004(9) C55 0.078(14) 0.041(11) 0.062(13) -0.015(10) -0.009(11) 0.004(9) C61 0.049(10) 0.043(10) 0.033(9) -0.011(8) -0.001(8) -0.002(8) C62 0.053(11) 0.020(8) 0.052(11) 0.004(7) -0.011(9) -0.011(8) C63 0.038(9) 0.023(8) 0.060(11) -0.012(7) 0.001(8) 0.027(8) C64 0.049(10) 0.010(7) 0.037(9) 0.012(6) 0.000(7) -0.001(6) C65 0.051(11) 0.057(11) 0.030(9) -0.011(9) -0.012(8) -0.005(9) C71 0.049(12) 0.107(18) 0.036(10) -0.015(11) 0.003(9) 0.016(11) C72 0.041(10) 0.042(10) 0.076(13) 0.004(8) -0.001(9) -0.033(10) C73 0.030(9) 0.052(11) 0.082(14) -0.018(8) -0.014(9) 0.029(10) C74 0.049(11) 0.062(12) 0.047(11) 0.006(9) -0.002(9) -0.011(9) C75 0.070(14) 0.036(10) 0.079(14) -0.008(9) -0.023(11) 0.009(10) C82 0.063(13) 0.042(10) 0.052(12) 0.006(9) 0.008(9) 0.001(9) C83 0.068(15) 0.044(11) 0.081(15) -0.001(10) -0.008(12) 0.005(11) C84 0.074(15) 0.059(13) 0.066(14) -0.025(11) -0.003(11) 0.008(11) C85 0.096(18) 0.033(10) 0.068(14) 0.014(11) -0.012(12) 0.011(10) C86 0.062(14) 0.057(13) 0.059(13) -0.004(10) 0.002(11) 0.017(10) # 10. MOLECULAR GEOMETRY _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_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag U1 O30 2.162(10) . . ? U1 N21 2.324(13) . . ? U1 N11 2.567(12) . . ? U1 C41 2.756(17) . . ? U1 C61 2.758(17) . . ? U1 C42 2.758(16) . . ? U1 C65 2.782(17) . . ? U1 C62 2.785(16) . . ? U1 C43 2.790(15) . . ? U1 C63 2.809(16) . . ? U1 C64 2.818(16) . . ? U1 C45 2.834(16) . . ? O30 C30 1.40(2) . . ? N11 C12 1.36(2) . . ? N11 C16 1.361(19) . . ? N21 C26 1.38(2) . . ? N21 C22 1.47(2) . . ? N81 C86 1.32(3) . . ? N81 C82 1.35(2) . . ? C12 C13 1.37(2) . . ? C12 H12 0.9500 . . ? C13 C14 1.38(2) . . ? C13 H13 0.9500 . . ? C14 C15 1.37(2) . . ? C14 H14 0.9500 . . ? C15 C16 1.38(2) . . ? C15 H15 0.9500 . . ? C16 C26 1.47(2) . . ? C22 C30 1.51(2) . . ? C22 C23 1.52(2) . . ? C22 H22 1.0000 . . ? C23 C24 1.33(2) . . ? C23 H23 0.9500 . . ? C24 C25 1.42(2) . . ? C24 H24 0.9500 . . ? C25 C26 1.37(2) . . ? C25 H25 0.9500 . . ? C30 C31 1.52(2) . . ? C30 H30 1.0000 . . ? C31 C36 1.37(2) . . ? C31 C32 1.39(2) . . ? C32 C33 1.37(2) . . ? C32 H32 0.9500 . . ? C33 C34 1.38(2) . . ? C33 H33 0.9500 . . ? C34 C35 1.40(2) . . ? C34 C37 1.50(2) . . ? C35 C36 1.37(2) . . ? C35 H35 0.9500 . . ? C36 H36 0.9500 . . ? C37 H37A 0.9800 . . ? C37 H37B 0.9800 . . ? C37 H37C 0.9800 . . ? C41 C45 1.39(2) . . ? C41 C42 1.40(2) . . ? C41 C51 1.55(2) . . ? C42 C43 1.44(2) . . ? C42 C52 1.51(2) . . ? C43 C44 1.40(2) . . ? C43 C53 1.52(2) . . ? C44 C45 1.41(2) . . ? C44 C54 1.50(2) . . ? C44 H44 1.0000 . . ? C45 C55 1.48(2) . . ? C51 H51A 0.9800 . . ? C51 H51B 0.9800 . . ? C51 H51C 0.9800 . . ? C52 H52A 0.9800 . . ? C52 H52B 0.9800 . . ? C52 H52C 0.9800 . . ? C53 H53A 0.9800 . . ? C53 H53B 0.9800 . . ? C53 H53C 0.9800 . . ? C54 H54A 0.9800 . . ? C54 H54B 0.9800 . . ? C54 H54C 0.9800 . . ? C55 H55A 0.9800 . . ? C55 H55B 0.9800 . . ? C55 H55C 0.9800 . . ? C61 C62 1.40(2) . . ? C61 C65 1.41(2) . . ? C61 C71 1.50(2) . . ? C62 C63 1.36(2) . . ? C62 C72 1.54(2) . . ? C63 C64 1.41(2) . . ? C63 C73 1.56(2) . . ? C64 C65 1.43(2) . . ? C64 C74 1.51(2) . . ? C65 C75 1.51(3) . . ? C71 H71A 0.9800 . . ? C71 H71B 0.9800 . . ? C71 H71C 0.9800 . . ? C72 H72A 0.9800 . . ? C72 H72B 0.9800 . . ? C72 H72C 0.9800 . . ? C73 H73A 0.9800 . . ? C73 H73B 0.9800 . . ? C73 H73C 0.9800 . . ? C74 H74A 0.9800 . . ? C74 H74B 0.9800 . . ? C74 H74C 0.9800 . . ? C75 H75A 0.9800 . . ? C75 H75B 0.9800 . . ? C75 H75C 0.9800 . . ? C82 C83 1.36(3) . . ? C82 C82 1.50(4) . 2_546 ? C83 C84 1.41(3) . . ? C83 H83 0.9500 . . ? C84 C85 1.38(3) . . ? C84 H84 0.9500 . . ? C85 C86 1.38(3) . . ? C85 H85 0.9500 . . ? C86 H86 0.9500 . . ? 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 O30 U1 N21 69.5(4) . . . ? O30 U1 N11 134.0(4) . . . ? N21 U1 N11 64.9(4) . . . ? O30 U1 C41 87.3(5) . . . ? N21 U1 C41 84.5(5) . . . ? N11 U1 C41 93.8(5) . . . ? O30 U1 C61 85.9(5) . . . ? N21 U1 C61 92.0(5) . . . ? N11 U1 C61 90.1(4) . . . ? C41 U1 C61 173.1(5) . . . ? O30 U1 C42 79.5(5) . . . ? N21 U1 C42 107.8(5) . . . ? N11 U1 C42 119.4(5) . . . ? C41 U1 C42 29.3(5) . . . ? C61 U1 C42 149.2(5) . . . ? O30 U1 C65 115.1(5) . . . ? N21 U1 C65 104.5(5) . . . ? N11 U1 C65 72.4(5) . . . ? C41 U1 C65 157.5(5) . . . ? C61 U1 C65 29.4(5) . . . ? C42 U1 C65 147.6(5) . . . ? O30 U1 C62 73.6(4) . . . ? N21 U1 C62 111.1(5) . . . ? N11 U1 C62 118.0(4) . . . ? C41 U1 C62 148.1(5) . . . ? C61 U1 C62 29.3(5) . . . ? C42 U1 C62 119.9(5) . . . ? C65 U1 C62 47.6(5) . . . ? O30 U1 C43 104.7(5) . . . ? N21 U1 C43 132.4(5) . . . ? N11 U1 C43 109.7(5) . . . ? C41 U1 C43 47.9(5) . . . ? C61 U1 C43 135.5(5) . . . ? C42 U1 C43 30.1(5) . . . ? C65 U1 C43 119.3(5) . . . ? C62 U1 C43 112.0(5) . . . ? O30 U1 C63 93.3(5) . . . ? N21 U1 C63 138.5(5) . . . ? N11 U1 C63 117.1(4) . . . ? C41 U1 C63 133.7(5) . . . ? C61 U1 C63 48.1(5) . . . ? C42 U1 C63 105.5(5) . . . ? C65 U1 C63 47.9(5) . . . ? C62 U1 C63 28.2(5) . . . ? C43 U1 C63 87.8(5) . . . ? O30 U1 C64 120.3(4) . . . ? N21 U1 C64 133.9(5) . . . ? N11 U1 C64 88.9(4) . . . ? C41 U1 C64 137.0(5) . . . ? C61 U1 C64 48.7(5) . . . ? C42 U1 C64 118.2(5) . . . ? C65 U1 C64 29.5(5) . . . ? C62 U1 C64 47.5(5) . . . ? C43 U1 C64 91.0(5) . . . ? C63 U1 C64 29.1(5) . . . ? O30 U1 C45 115.7(5) . . . ? N21 U1 C45 90.7(5) . . . ? N11 U1 C45 71.1(4) . . . ? C41 U1 C45 28.8(5) . . . ? C61 U1 C45 157.7(5) . . . ? C42 U1 C45 48.5(5) . . . ? C65 U1 C45 129.1(5) . . . ? C62 U1 C45 158.2(5) . . . ? C43 U1 C45 47.7(5) . . . ? C63 U1 C45 130.3(5) . . . ? C64 U1 C45 117.0(5) . . . ? C30 O30 U1 122.5(9) . . . ? C12 N11 C16 118.8(12) . . . ? C12 N11 U1 123.0(10) . . . ? C16 N11 U1 118.2(9) . . . ? C26 N21 C22 115.0(12) . . . ? C26 N21 U1 126.7(9) . . . ? C22 N21 U1 117.9(10) . . . ? C86 N81 C82 119.4(19) . . . ? N11 C12 C13 121.7(15) . . . ? N11 C12 H12 119.20 . . . ? C13 C12 H12 119.20 . . . ? C12 C13 C14 120.5(15) . . . ? C12 C13 H13 119.80 . . . ? C14 C13 H13 119.80 . . . ? C15 C14 C13 117.4(15) . . . ? C15 C14 H14 121.30 . . . ? C13 C14 H14 121.30 . . . ? C14 C15 C16 121.6(15) . . . ? C14 C15 H15 119.20 . . . ? C16 C15 H15 119.20 . . . ? N11 C16 C15 119.9(14) . . . ? N11 C16 C26 115.4(12) . . . ? C15 C16 C26 124.7(14) . . . ? N21 C22 C30 106.7(13) . . . ? N21 C22 C23 113.9(13) . . . ? C30 C22 C23 114.5(14) . . . ? N21 C22 H22 107.10 . . . ? C30 C22 H22 107.10 . . . ? C23 C22 H22 107.10 . . . ? C24 C23 C22 117.6(15) . . . ? C24 C23 H23 121.20 . . . ? C22 C23 H23 121.20 . . . ? C23 C24 C25 121.8(16) . . . ? C23 C24 H24 119.10 . . . ? C25 C24 H24 119.10 . . . ? C26 C25 C24 118.8(14) . . . ? C26 C25 H25 120.60 . . . ? C24 C25 H25 120.60 . . . ? C25 C26 N21 123.4(14) . . . ? C25 C26 C16 121.9(13) . . . ? N21 C26 C16 114.6(12) . . . ? O30 C30 C22 109.2(14) . . . ? O30 C30 C31 115.6(13) . . . ? C22 C30 C31 112.7(14) . . . ? O30 C30 H30 106.20 . . . ? C22 C30 H30 106.20 . . . ? C31 C30 H30 106.20 . . . ? C36 C31 C32 118.0(15) . . . ? C36 C31 C30 123.3(15) . . . ? C32 C31 C30 118.5(15) . . . ? C33 C32 C31 120.3(16) . . . ? C33 C32 H32 119.90 . . . ? C31 C32 H32 119.90 . . . ? C32 C33 C34 122.7(16) . . . ? C32 C33 H33 118.60 . . . ? C34 C33 H33 118.60 . . . ? C33 C34 C35 116.3(15) . . . ? C33 C34 C37 121.6(16) . . . ? C35 C34 C37 122.1(16) . . . ? C36 C35 C34 121.3(15) . . . ? C36 C35 H35 119.40 . . . ? C34 C35 H35 119.40 . . . ? C35 C36 C31 121.4(16) . . . ? C35 C36 H36 119.30 . . . ? C31 C36 H36 119.30 . . . ? C34 C37 H37A 109.50 . . . ? C34 C37 H37B 109.50 . . . ? H37A C37 H37B 109.50 . . . ? C34 C37 H37C 109.50 . . . ? H37A C37 H37C 109.50 . . . ? H37B C37 H37C 109.50 . . . ? C45 C41 C42 110.9(15) . . . ? C45 C41 C51 121.1(17) . . . ? C42 C41 C51 127.1(17) . . . ? C45 C41 U1 78.7(10) . . . ? C42 C41 U1 75.4(10) . . . ? C51 C41 U1 121.8(11) . . . ? C41 C42 C43 105.2(15) . . . ? C41 C42 C52 126.9(17) . . . ? C43 C42 C52 127.6(17) . . . ? C41 C42 U1 75.2(10) . . . ? C43 C42 U1 76.2(9) . . . ? C52 C42 U1 119.1(11) . . . ? C44 C43 C42 108.7(15) . . . ? C44 C43 C53 126.4(16) . . . ? C42 C43 C53 123.7(16) . . . ? C44 C43 U1 78.1(9) . . . ? C42 C43 U1 73.7(9) . . . ? C53 C43 U1 124.3(11) . . . ? C43 C44 C45 107.7(14) . . . ? C43 C44 C54 125.3(16) . . . ? C45 C44 C54 126.3(16) . . . ? C43 C44 U1 73.1(9) . . . ? C45 C44 U1 74.9(9) . . . ? C54 C44 U1 124.9(11) . . . ? C43 C44 H44 92.60 . . . ? C45 C44 H44 92.60 . . . ? C54 C44 H44 92.60 . . . ? U1 C44 H44 32.30 . . . ? C41 C45 C44 107.4(14) . . . ? C41 C45 C55 123.4(17) . . . ? C44 C45 C55 128.4(16) . . . ? C41 C45 U1 72.5(10) . . . ? C44 C45 U1 76.4(10) . . . ? C55 C45 U1 124.5(11) . . . ? C41 C51 H51A 109.50 . . . ? C41 C51 H51B 109.50 . . . ? H51A C51 H51B 109.50 . . . ? C41 C51 H51C 109.50 . . . ? H51A C51 H51C 109.50 . . . ? H51B C51 H51C 109.50 . . . ? C42 C52 H52A 109.50 . . . ? C42 C52 H52B 109.50 . . . ? H52A C52 H52B 109.50 . . . ? C42 C52 H52C 109.50 . . . ? H52A C52 H52C 109.50 . . . ? H52B C52 H52C 109.50 . . . ? C43 C53 H53A 109.50 . . . ? C43 C53 H53B 109.50 . . . ? H53A C53 H53B 109.50 . . . ? C43 C53 H53C 109.50 . . . ? H53A C53 H53C 109.50 . . . ? H53B C53 H53C 109.50 . . . ? C44 C54 H54A 109.50 . . . ? C44 C54 H54B 109.50 . . . ? H54A C54 H54B 109.50 . . . ? C44 C54 H54C 109.50 . . . ? H54A C54 H54C 109.50 . . . ? H54B C54 H54C 109.50 . . . ? C45 C55 H55A 109.50 . . . ? C45 C55 H55B 109.50 . . . ? H55A C55 H55B 109.50 . . . ? C45 C55 H55C 109.50 . . . ? H55A C55 H55C 109.50 . . . ? H55B C55 H55C 109.50 . . . ? C62 C61 C65 106.4(15) . . . ? C62 C61 C71 127.7(17) . . . ? C65 C61 C71 125.4(17) . . . ? C62 C61 U1 76.4(10) . . . ? C65 C61 U1 76.3(9) . . . ? C71 C61 U1 119.3(12) . . . ? C63 C62 C61 110.1(14) . . . ? C63 C62 C72 124.9(16) . . . ? C61 C62 C72 124.7(17) . . . ? C63 C62 U1 76.9(10) . . . ? C61 C62 U1 74.3(10) . . . ? C72 C62 U1 120.2(11) . . . ? C62 C63 C64 108.6(13) . . . ? C62 C63 C73 126.1(16) . . . ? C64 C63 C73 124.5(16) . . . ? C62 C63 U1 74.9(10) . . . ? C64 C63 U1 75.8(9) . . . ? C73 C63 U1 123.4(11) . . . ? C63 C64 C65 106.2(14) . . . ? C63 C64 C74 127.5(15) . . . ? C65 C64 C74 125.3(14) . . . ? C63 C64 U1 75.1(9) . . . ? C65 C64 U1 73.9(9) . . . ? C74 C64 U1 125.4(11) . . . ? C61 C65 C64 108.6(15) . . . ? C61 C65 C75 123.0(16) . . . ? C64 C65 C75 126.7(17) . . . ? C61 C65 U1 74.4(10) . . . ? C64 C65 U1 76.6(9) . . . ? C75 C65 U1 127.1(12) . . . ? C61 C71 H71A 109.50 . . . ? C61 C71 H71B 109.50 . . . ? H71A C71 H71B 109.50 . . . ? C61 C71 H71C 109.50 . . . ? H71A C71 H71C 109.50 . . . ? H71B C71 H71C 109.50 . . . ? C62 C72 H72A 109.50 . . . ? C62 C72 H72B 109.50 . . . ? H72A C72 H72B 109.50 . . . ? C62 C72 H72C 109.50 . . . ? H72A C72 H72C 109.50 . . . ? H72B C72 H72C 109.50 . . . ? C63 C73 H73A 109.50 . . . ? C63 C73 H73B 109.50 . . . ? H73A C73 H73B 109.50 . . . ? C63 C73 H73C 109.50 . . . ? H73A C73 H73C 109.50 . . . ? H73B C73 H73C 109.50 . . . ? C64 C74 H74A 109.50 . . . ? C64 C74 H74B 109.50 . . . ? H74A C74 H74B 109.50 . . . ? C64 C74 H74C 109.50 . . . ? H74A C74 H74C 109.50 . . . ? H74B C74 H74C 109.50 . . . ? C65 C75 H75A 109.50 . . . ? C65 C75 H75B 109.50 . . . ? H75A C75 H75B 109.50 . . . ? C65 C75 H75C 109.50 . . . ? H75A C75 H75C 109.50 . . . ? H75B C75 H75C 109.50 . . . ? N81 C82 C83 120(2) . . . ? N81 C82 C82 118(2) . . 2_546 ? C83 C82 C82 122(2) . . 2_546 ? C82 C83 C84 120(2) . . . ? C82 C83 H83 120.10 . . . ? C84 C83 H83 120.10 . . . ? C85 C84 C83 120(2) . . . ? C85 C84 H84 120.20 . . . ? C83 C84 H84 120.20 . . . ? C84 C85 C86 116(2) . . . ? C84 C85 H85 122.10 . . . ? C86 C85 H85 122.10 . . . ? N81 C86 C85 124.8(19) . . . ? N81 C86 H86 117.60 . . . ? C85 C86 H86 117.60 . . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N21 U1 O30 C30 20.1(11) . . . . ? N11 U1 O30 C30 27.6(14) . . . . ? C41 U1 O30 C30 -65.0(12) . . . . ? C61 U1 O30 C30 113.8(12) . . . . ? C42 U1 O30 C30 -93.5(12) . . . . ? C65 U1 O30 C30 116.9(12) . . . . ? C62 U1 O30 C30 140.9(12) . . . . ? C43 U1 O30 C30 -110.1(12) . . . . ? C63 U1 O30 C30 161.3(12) . . . . ? C64 U1 O30 C30 149.8(11) . . . . ? C45 U1 O30 C30 -60.4(12) . . . . ? O30 U1 N11 C12 173.1(11) . . . . ? N21 U1 N11 C12 -179.1(13) . . . . ? C41 U1 N11 C12 -97.1(12) . . . . ? C61 U1 N11 C12 88.7(12) . . . . ? C42 U1 N11 C12 -82.1(13) . . . . ? C65 U1 N11 C12 64.9(12) . . . . ? C62 U1 N11 C12 79.2(13) . . . . ? C43 U1 N11 C12 -50.7(13) . . . . ? C63 U1 N11 C12 47.3(13) . . . . ? C64 U1 N11 C12 40.0(12) . . . . ? C45 U1 N11 C12 -79.1(12) . . . . ? O30 U1 N11 C16 -7.4(13) . . . . ? N21 U1 N11 C16 0.3(10) . . . . ? C41 U1 N11 C16 82.4(11) . . . . ? C61 U1 N11 C16 -91.9(11) . . . . ? C42 U1 N11 C16 97.4(11) . . . . ? C65 U1 N11 C16 -115.7(11) . . . . ? C62 U1 N11 C16 -101.4(11) . . . . ? C43 U1 N11 C16 128.8(10) . . . . ? C63 U1 N11 C16 -133.3(10) . . . . ? C64 U1 N11 C16 -140.5(11) . . . . ? C45 U1 N11 C16 100.4(11) . . . . ? O30 U1 N21 C26 177.2(14) . . . . ? N11 U1 N21 C26 3.1(12) . . . . ? C41 U1 N21 C26 -93.7(13) . . . . ? C61 U1 N21 C26 92.3(13) . . . . ? C42 U1 N21 C26 -111.7(13) . . . . ? C65 U1 N21 C26 65.3(13) . . . . ? C62 U1 N21 C26 115.0(12) . . . . ? C43 U1 N21 C26 -91.3(14) . . . . ? C63 U1 N21 C26 106.4(13) . . . . ? C64 U1 N21 C26 64.3(14) . . . . ? C45 U1 N21 C26 -65.6(13) . . . . ? O30 U1 N21 C22 5.3(11) . . . . ? N11 U1 N21 C22 -168.8(13) . . . . ? C41 U1 N21 C22 94.4(12) . . . . ? C61 U1 N21 C22 -79.6(12) . . . . ? C42 U1 N21 C22 76.4(12) . . . . ? C65 U1 N21 C22 -106.6(12) . . . . ? C62 U1 N21 C22 -56.9(13) . . . . ? C43 U1 N21 C22 96.8(12) . . . . ? C63 U1 N21 C22 -65.5(14) . . . . ? C64 U1 N21 C22 -107.6(12) . . . . ? C45 U1 N21 C22 122.5(12) . . . . ? C16 N11 C12 C13 1(2) . . . . ? U1 N11 C12 C13 -179.5(12) . . . . ? N11 C12 C13 C14 1(3) . . . . ? C12 C13 C14 C15 -1(3) . . . . ? C13 C14 C15 C16 0(2) . . . . ? C12 N11 C16 C15 -2(2) . . . . ? U1 N11 C16 C15 178.3(11) . . . . ? C12 N11 C16 C26 176.3(14) . . . . ? U1 N11 C16 C26 -3.1(16) . . . . ? C14 C15 C16 N11 2(2) . . . . ? C14 C15 C16 C26 -176.9(15) . . . . ? C26 N21 C22 C30 161.8(14) . . . . ? U1 N21 C22 C30 -25.4(17) . . . . ? C26 N21 C22 C23 34(2) . . . . ? U1 N21 C22 C23 -152.8(11) . . . . ? N21 C22 C23 C24 -30(2) . . . . ? C30 C22 C23 C24 -153.4(16) . . . . ? C22 C23 C24 C25 8(3) . . . . ? C23 C24 C25 C26 11(3) . . . . ? C24 C25 C26 N21 -5(2) . . . . ? C24 C25 C26 C16 170.1(15) . . . . ? C22 N21 C26 C25 -18(2) . . . . ? U1 N21 C26 C25 170.0(11) . . . . ? C22 N21 C26 C16 166.3(13) . . . . ? U1 N21 C26 C16 -5.8(19) . . . . ? N11 C16 C26 C25 -170.5(14) . . . . ? C15 C16 C26 C25 8(2) . . . . ? N11 C16 C26 N21 5.4(19) . . . . ? C15 C16 C26 N21 -176.1(15) . . . . ? U1 O30 C30 C22 -40.5(17) . . . . ? U1 O30 C30 C31 -168.9(11) . . . . ? N21 C22 C30 O30 38.8(18) . . . . ? C23 C22 C30 O30 165.8(14) . . . . ? N21 C22 C30 C31 168.8(14) . . . . ? C23 C22 C30 C31 -64(2) . . . . ? O30 C30 C31 C36 54(2) . . . . ? C22 C30 C31 C36 -72(2) . . . . ? O30 C30 C31 C32 -131.2(16) . . . . ? C22 C30 C31 C32 102.3(18) . . . . ? C36 C31 C32 C33 2(2) . . . . ? C30 C31 C32 C33 -173.1(15) . . . . ? C31 C32 C33 C34 -3(3) . . . . ? C32 C33 C34 C35 3(2) . . . . ? C32 C33 C34 C37 -179.0(16) . . . . ? C33 C34 C35 C36 -1(2) . . . . ? C37 C34 C35 C36 -179.3(16) . . . . ? C34 C35 C36 C31 0(2) . . . . ? C32 C31 C36 C35 0(2) . . . . ? C30 C31 C36 C35 174.5(15) . . . . ? O30 U1 C41 C45 171.3(10) . . . . ? N21 U1 C41 C45 101.6(10) . . . . ? N11 U1 C41 C45 37.3(10) . . . . ? C61 U1 C41 C45 161(4) . . . . ? C42 U1 C41 C45 -115.4(14) . . . . ? C65 U1 C41 C45 -13.3(19) . . . . ? C62 U1 C41 C45 -136.4(11) . . . . ? C43 U1 C41 C45 -76.0(11) . . . . ? C63 U1 C41 C45 -96.7(11) . . . . ? C64 U1 C41 C45 -55.1(13) . . . . ? O30 U1 C41 C42 -73.3(10) . . . . ? N21 U1 C41 C42 -143.0(10) . . . . ? N11 U1 C41 C42 152.7(10) . . . . ? C61 U1 C41 C42 -83(4) . . . . ? C65 U1 C41 C42 102.1(16) . . . . ? C62 U1 C41 C42 -21.0(15) . . . . ? C43 U1 C41 C42 39.3(10) . . . . ? C63 U1 C41 C42 18.6(13) . . . . ? C64 U1 C41 C42 60.3(13) . . . . ? C45 U1 C41 C42 115.4(14) . . . . ? O30 U1 C41 C51 51.5(15) . . . . ? N21 U1 C41 C51 -18.1(15) . . . . ? N11 U1 C41 C51 -82.4(15) . . . . ? C61 U1 C41 C51 41(5) . . . . ? C42 U1 C41 C51 125(2) . . . . ? C65 U1 C41 C51 -133.0(16) . . . . ? C62 U1 C41 C51 103.9(16) . . . . ? C43 U1 C41 C51 164.2(18) . . . . ? C63 U1 C41 C51 143.5(14) . . . . ? C64 U1 C41 C51 -174.8(13) . . . . ? C45 U1 C41 C51 -119.8(19) . . . . ? C45 C41 C42 C43 0.7(19) . . . . ? C51 C41 C42 C43 170.1(16) . . . . ? U1 C41 C42 C43 -70.9(10) . . . . ? C45 C41 C42 C52 -172.9(16) . . . . ? C51 C41 C42 C52 -4(3) . . . . ? U1 C41 C42 C52 115.5(17) . . . . ? C45 C41 C42 U1 71.6(13) . . . . ? C51 C41 C42 U1 -119.1(17) . . . . ? O30 U1 C42 C41 103.3(10) . . . . ? N21 U1 C42 C41 39.0(11) . . . . ? N11 U1 C42 C41 -31.7(11) . . . . ? C61 U1 C42 C41 166.5(10) . . . . ? C65 U1 C42 C41 -135.7(11) . . . . ? C62 U1 C42 C41 167.4(9) . . . . ? C43 U1 C42 C41 -110.1(15) . . . . ? C63 U1 C42 C41 -166.1(10) . . . . ? C64 U1 C42 C41 -137.8(9) . . . . ? C45 U1 C42 C41 -35.5(10) . . . . ? O30 U1 C42 C43 -146.6(11) . . . . ? N21 U1 C42 C43 149.1(10) . . . . ? N11 U1 C42 C43 78.4(11) . . . . ? C41 U1 C42 C43 110.1(15) . . . . ? C61 U1 C42 C43 -83.4(14) . . . . ? C65 U1 C42 C43 -25.6(15) . . . . ? C62 U1 C42 C43 -82.5(11) . . . . ? C63 U1 C42 C43 -56.0(11) . . . . ? C64 U1 C42 C43 -27.7(12) . . . . ? C45 U1 C42 C43 74.6(11) . . . . ? O30 U1 C42 C52 -21.0(14) . . . . ? N21 U1 C42 C52 -85.3(14) . . . . ? N11 U1 C42 C52 -156.0(13) . . . . ? C41 U1 C42 C52 -124.3(19) . . . . ? C61 U1 C42 C52 42.2(19) . . . . ? C65 U1 C42 C52 100.0(16) . . . . ? C62 U1 C42 C52 43.1(16) . . . . ? C43 U1 C42 C52 125.6(19) . . . . ? C63 U1 C42 C52 69.6(15) . . . . ? C64 U1 C42 C52 97.9(14) . . . . ? C45 U1 C42 C52 -159.8(17) . . . . ? C41 C42 C43 C44 -0.7(18) . . . . ? C52 C42 C43 C44 172.8(16) . . . . ? U1 C42 C43 C44 -71.0(11) . . . . ? C41 C42 C43 C53 -169.1(16) . . . . ? C52 C42 C43 C53 4(3) . . . . ? U1 C42 C43 C53 120.7(16) . . . . ? C41 C42 C43 U1 70.2(11) . . . . ? C52 C42 C43 U1 -116.2(17) . . . . ? O30 U1 C43 C44 147.8(9) . . . . ? N21 U1 C43 C44 72.3(11) . . . . ? N11 U1 C43 C44 -1.2(11) . . . . ? C41 U1 C43 C44 75.5(11) . . . . ? C61 U1 C43 C44 -112.8(11) . . . . ? C42 U1 C43 C44 113.8(15) . . . . ? C65 U1 C43 C44 -81.6(11) . . . . ? C62 U1 C43 C44 -134.2(10) . . . . ? C63 U1 C43 C44 -119.3(10) . . . . ? C64 U1 C43 C44 -90.4(10) . . . . ? C45 U1 C43 C44 36.3(9) . . . . ? O30 U1 C43 C42 34.0(11) . . . . ? N21 U1 C43 C42 -41.5(13) . . . . ? N11 U1 C43 C42 -115.0(10) . . . . ? C41 U1 C43 C42 -38.3(10) . . . . ? C61 U1 C43 C42 133.4(10) . . . . ? C65 U1 C43 C42 164.6(10) . . . . ? C62 U1 C43 C42 112.0(10) . . . . ? C63 U1 C43 C42 126.9(10) . . . . ? C64 U1 C43 C42 155.8(10) . . . . ? C45 U1 C43 C42 -77.5(11) . . . . ? O30 U1 C43 C53 -86.0(15) . . . . ? N21 U1 C43 C53 -161.5(13) . . . . ? N11 U1 C43 C53 124.9(14) . . . . ? C41 U1 C43 C53 -158.3(17) . . . . ? C61 U1 C43 C53 13.3(18) . . . . ? C42 U1 C43 C53 -120(2) . . . . ? C65 U1 C43 C53 44.6(16) . . . . ? C62 U1 C43 C53 -8.0(16) . . . . ? C63 U1 C43 C53 6.8(15) . . . . ? C64 U1 C43 C53 35.8(15) . . . . ? C45 U1 C43 C53 162.5(17) . . . . ? C42 C43 C44 C45 0.6(18) . . . . ? C53 C43 C44 C45 168.5(16) . . . . ? U1 C43 C44 C45 -67.5(11) . . . . ? C42 C43 C44 C54 -170.7(16) . . . . ? C53 C43 C44 C54 -3(3) . . . . ? U1 C43 C44 C54 121.2(17) . . . . ? C42 C43 C44 U1 68.0(11) . . . . ? C53 C43 C44 U1 -124.0(17) . . . . ? O30 U1 C44 C43 -40.9(12) . . . . ? N21 U1 C44 C43 -126.5(10) . . . . ? N11 U1 C44 C43 178.8(10) . . . . ? C41 U1 C44 C43 -77.5(10) . . . . ? C61 U1 C44 C43 99.3(11) . . . . ? C42 U1 C44 C43 -37.7(9) . . . . ? C65 U1 C44 C43 111.9(10) . . . . ? C62 U1 C44 C43 59.8(11) . . . . ? C63 U1 C44 C43 62.8(10) . . . . ? C64 U1 C44 C43 90.1(10) . . . . ? C45 U1 C44 C43 -114.3(13) . . . . ? O30 U1 C44 C45 73.4(10) . . . . ? N21 U1 C44 C45 -12.2(10) . . . . ? N11 U1 C44 C45 -66.9(9) . . . . ? C41 U1 C44 C45 36.8(9) . . . . ? C61 U1 C44 C45 -146.4(9) . . . . ? C42 U1 C44 C45 76.6(10) . . . . ? C65 U1 C44 C45 -133.8(9) . . . . ? C62 U1 C44 C45 174.1(8) . . . . ? C43 U1 C44 C45 114.3(13) . . . . ? C63 U1 C44 C45 177.1(9) . . . . ? C64 U1 C44 C45 -155.6(9) . . . . ? O30 U1 C44 C54 -162.6(13) . . . . ? N21 U1 C44 C54 111.8(15) . . . . ? N11 U1 C44 C54 57.1(14) . . . . ? C41 U1 C44 C54 160.8(18) . . . . ? C61 U1 C44 C54 -22.4(18) . . . . ? C42 U1 C44 C54 -159.4(18) . . . . ? C65 U1 C44 C54 -9.8(16) . . . . ? C62 U1 C44 C54 -61.9(16) . . . . ? C43 U1 C44 C54 -122(2) . . . . ? C63 U1 C44 C54 -58.9(15) . . . . ? C64 U1 C44 C54 -31.6(15) . . . . ? C45 U1 C44 C54 124.0(18) . . . . ? C42 C41 C45 C44 0(2) . . . . ? C51 C41 C45 C44 -170.5(15) . . . . ? U1 C41 C45 C44 69.1(11) . . . . ? C42 C41 C45 C55 170.3(16) . . . . ? C51 C41 C45 C55 0(3) . . . . ? U1 C41 C45 C55 -120.3(16) . . . . ? C42 C41 C45 U1 -69.4(12) . . . . ? C51 C41 C45 U1 120.5(15) . . . . ? C43 C44 C45 C41 -0.1(18) . . . . ? C54 C44 C45 C41 171.1(16) . . . . ? U1 C44 C45 C41 -66.4(12) . . . . ? C43 C44 C45 C55 -170.1(17) . . . . ? C54 C44 C45 C55 1(3) . . . . ? U1 C44 C45 C55 123.6(18) . . . . ? C43 C44 C45 U1 66.3(11) . . . . ? C54 C44 C45 U1 -122.5(16) . . . . ? O30 U1 C45 C41 -9.7(11) . . . . ? N21 U1 C45 C41 -77.2(10) . . . . ? N11 U1 C45 C41 -140.2(11) . . . . ? C61 U1 C45 C41 -174.1(12) . . . . ? C42 U1 C45 C41 36.3(9) . . . . ? C65 U1 C45 C41 173.5(9) . . . . ? C62 U1 C45 C41 101.3(15) . . . . ? C43 U1 C45 C41 77.1(10) . . . . ? C63 U1 C45 C41 109.8(10) . . . . ? C64 U1 C45 C41 141.2(9) . . . . ? O30 U1 C45 C44 -123.2(8) . . . . ? N21 U1 C45 C44 169.3(9) . . . . ? N11 U1 C45 C44 106.2(9) . . . . ? C41 U1 C45 C44 -113.5(13) . . . . ? C61 U1 C45 C44 72.3(15) . . . . ? C42 U1 C45 C44 -77.3(10) . . . . ? C65 U1 C45 C44 60.0(10) . . . . ? C62 U1 C45 C44 -12.2(17) . . . . ? C43 U1 C45 C44 -36.4(8) . . . . ? C63 U1 C45 C44 -3.7(11) . . . . ? C64 U1 C45 C44 27.6(10) . . . . ? O30 U1 C45 C55 109.2(15) . . . . ? N21 U1 C45 C55 41.7(15) . . . . ? N11 U1 C45 C55 -21.3(14) . . . . ? C41 U1 C45 C55 119(2) . . . . ? C61 U1 C45 C55 -55(2) . . . . ? C42 U1 C45 C55 155.2(18) . . . . ? C65 U1 C45 C55 -67.6(17) . . . . ? C62 U1 C45 C55 -139.8(15) . . . . ? C43 U1 C45 C55 -164.0(18) . . . . ? C63 U1 C45 C55 -131.3(14) . . . . ? C64 U1 C45 C55 -100.0(15) . . . . ? O30 U1 C61 C62 63.2(10) . . . . ? N21 U1 C61 C62 132.5(10) . . . . ? N11 U1 C61 C62 -162.7(10) . . . . ? C41 U1 C61 C62 73(4) . . . . ? C42 U1 C61 C62 1.5(16) . . . . ? C65 U1 C61 C62 -111.0(15) . . . . ? C43 U1 C61 C62 -43.7(13) . . . . ? C63 U1 C61 C62 -35.0(9) . . . . ? C64 U1 C61 C62 -74.2(10) . . . . ? C45 U1 C61 C62 -130.8(13) . . . . ? O30 U1 C61 C65 174.2(10) . . . . ? N21 U1 C61 C65 -116.5(10) . . . . ? N11 U1 C61 C65 -51.6(10) . . . . ? C41 U1 C61 C65 -176(4) . . . . ? C42 U1 C61 C65 112.6(12) . . . . ? C62 U1 C61 C65 111.0(15) . . . . ? C43 U1 C61 C65 67.3(12) . . . . ? C63 U1 C61 C65 76.0(11) . . . . ? C64 U1 C61 C65 36.8(9) . . . . ? C45 U1 C61 C65 -19.8(19) . . . . ? O30 U1 C61 C71 -62.7(15) . . . . ? N21 U1 C61 C71 6.6(15) . . . . ? N11 U1 C61 C71 71.5(15) . . . . ? C41 U1 C61 C71 -53(5) . . . . ? C42 U1 C61 C71 -124.4(15) . . . . ? C65 U1 C61 C71 123.1(19) . . . . ? C62 U1 C61 C71 -126(2) . . . . ? C43 U1 C61 C71 -169.6(14) . . . . ? C63 U1 C61 C71 -160.9(18) . . . . ? C64 U1 C61 C71 159.9(17) . . . . ? C45 U1 C61 C71 103.3(18) . . . . ? C65 C61 C62 C63 -2(2) . . . . ? C71 C61 C62 C63 -174.0(17) . . . . ? U1 C61 C62 C63 69.2(13) . . . . ? C65 C61 C62 C72 172.9(16) . . . . ? C71 C61 C62 C72 1(3) . . . . ? U1 C61 C62 C72 -116.2(16) . . . . ? C65 C61 C62 U1 -71.0(12) . . . . ? C71 C61 C62 U1 116.7(18) . . . . ? O30 U1 C62 C63 132.5(10) . . . . ? N21 U1 C62 C63 -167.9(9) . . . . ? N11 U1 C62 C63 -95.9(9) . . . . ? C41 U1 C62 C63 77.0(12) . . . . ? C61 U1 C62 C63 -115.6(14) . . . . ? C42 U1 C62 C63 65.3(10) . . . . ? C65 U1 C62 C63 -77.3(10) . . . . ? C43 U1 C62 C63 32.9(10) . . . . ? C64 U1 C62 C63 -37.0(9) . . . . ? C45 U1 C62 C63 13.8(17) . . . . ? O30 U1 C62 C61 -111.9(10) . . . . ? N21 U1 C62 C61 -52.2(11) . . . . ? N11 U1 C62 C61 19.7(11) . . . . ? C41 U1 C62 C61 -167.4(9) . . . . ? C42 U1 C62 C61 -179.1(9) . . . . ? C65 U1 C62 C61 38.3(10) . . . . ? C43 U1 C62 C61 148.5(10) . . . . ? C63 U1 C62 C61 115.6(14) . . . . ? C64 U1 C62 C61 78.6(10) . . . . ? C45 U1 C62 C61 129.4(13) . . . . ? O30 U1 C62 C72 9.5(13) . . . . ? N21 U1 C62 C72 69.2(15) . . . . ? N11 U1 C62 C72 141.1(13) . . . . ? C41 U1 C62 C72 -46.0(19) . . . . ? C61 U1 C62 C72 121.4(19) . . . . ? C42 U1 C62 C72 -57.7(15) . . . . ? C65 U1 C62 C72 159.7(17) . . . . ? C43 U1 C62 C72 -90.1(15) . . . . ? C63 U1 C62 C72 -123.0(18) . . . . ? C64 U1 C62 C72 -159.9(17) . . . . ? C45 U1 C62 C72 -109.2(17) . . . . ? C61 C62 C63 C64 1(2) . . . . ? C72 C62 C63 C64 -173.2(16) . . . . ? U1 C62 C63 C64 69.0(12) . . . . ? C61 C62 C63 C73 171.8(16) . . . . ? C72 C62 C63 C73 -3(3) . . . . ? U1 C62 C63 C73 -120.6(16) . . . . ? C61 C62 C63 U1 -67.6(13) . . . . ? C72 C62 C63 U1 117.8(17) . . . . ? O30 U1 C63 C62 -45.1(9) . . . . ? N21 U1 C63 C62 17.2(12) . . . . ? N11 U1 C63 C62 99.2(9) . . . . ? C41 U1 C63 C62 -134.5(9) . . . . ? C61 U1 C63 C62 36.4(9) . . . . ? C42 U1 C63 C62 -125.2(9) . . . . ? C65 U1 C63 C62 76.3(10) . . . . ? C43 U1 C63 C62 -149.8(10) . . . . ? C64 U1 C63 C62 114.2(13) . . . . ? C45 U1 C63 C62 -173.3(8) . . . . ? O30 U1 C63 C64 -159.3(9) . . . . ? N21 U1 C63 C64 -96.9(11) . . . . ? N11 U1 C63 C64 -15.0(11) . . . . ? C41 U1 C63 C64 111.3(10) . . . . ? C61 U1 C63 C64 -77.8(10) . . . . ? C42 U1 C63 C64 120.6(9) . . . . ? C65 U1 C63 C64 -37.9(9) . . . . ? C62 U1 C63 C64 -114.2(13) . . . . ? C43 U1 C63 C64 96.1(10) . . . . ? C45 U1 C63 C64 72.5(10) . . . . ? O30 U1 C63 C73 78.4(15) . . . . ? N21 U1 C63 C73 140.8(14) . . . . ? N11 U1 C63 C73 -137.3(14) . . . . ? C41 U1 C63 C73 -11.0(18) . . . . ? C61 U1 C63 C73 159.9(18) . . . . ? C42 U1 C63 C73 -1.6(16) . . . . ? C65 U1 C63 C73 -160.1(18) . . . . ? C62 U1 C63 C73 123.6(19) . . . . ? C43 U1 C63 C73 -26.2(15) . . . . ? C64 U1 C63 C73 -122(2) . . . . ? C45 U1 C63 C73 -49.8(17) . . . . ? C62 C63 C64 C65 -0.5(19) . . . . ? C73 C63 C64 C65 -171.1(15) . . . . ? U1 C63 C64 C65 67.9(11) . . . . ? C62 C63 C64 C74 168.2(16) . . . . ? C73 C63 C64 C74 -2(3) . . . . ? U1 C63 C64 C74 -123.5(17) . . . . ? C62 C63 C64 U1 -68.4(12) . . . . ? C73 C63 C64 U1 121.0(16) . . . . ? O30 U1 C64 C63 24.1(11) . . . . ? N21 U1 C64 C63 114.1(10) . . . . ? N11 U1 C64 C63 166.7(10) . . . . ? C41 U1 C64 C63 -99.0(11) . . . . ? C61 U1 C64 C63 75.5(10) . . . . ? C42 U1 C64 C63 -70.1(10) . . . . ? C65 U1 C64 C63 112.2(14) . . . . ? C62 U1 C64 C63 35.8(9) . . . . ? C43 U1 C64 C63 -83.6(10) . . . . ? C45 U1 C64 C63 -125.3(9) . . . . ? O30 U1 C64 C65 -88.1(10) . . . . ? N21 U1 C64 C65 1.9(12) . . . . ? N11 U1 C64 C65 54.5(9) . . . . ? C41 U1 C64 C65 148.8(10) . . . . ? C61 U1 C64 C65 -36.7(9) . . . . ? C42 U1 C64 C65 177.7(9) . . . . ? C62 U1 C64 C65 -76.4(10) . . . . ? C43 U1 C64 C65 164.2(10) . . . . ? C63 U1 C64 C65 -112.2(14) . . . . ? C45 U1 C64 C65 122.5(9) . . . . ? O30 U1 C64 C74 149.8(13) . . . . ? N21 U1 C64 C74 -120.2(13) . . . . ? N11 U1 C64 C74 -67.7(14) . . . . ? C41 U1 C64 C74 26.7(16) . . . . ? C61 U1 C64 C74 -158.8(16) . . . . ? C42 U1 C64 C74 55.5(14) . . . . ? C65 U1 C64 C74 -122.1(17) . . . . ? C62 U1 C64 C74 161.5(16) . . . . ? C43 U1 C64 C74 42.0(14) . . . . ? C63 U1 C64 C74 125.7(18) . . . . ? C45 U1 C64 C74 0.4(15) . . . . ? C62 C61 C65 C64 1.4(19) . . . . ? C71 C61 C65 C64 173.9(16) . . . . ? U1 C61 C65 C64 -69.7(12) . . . . ? C62 C61 C65 C75 -164.5(16) . . . . ? C71 C61 C65 C75 8(3) . . . . ? U1 C61 C65 C75 124.4(17) . . . . ? C62 C61 C65 U1 71.1(12) . . . . ? C71 C61 C65 U1 -116.4(17) . . . . ? C63 C64 C65 C61 -0.6(19) . . . . ? C74 C64 C65 C61 -169.6(16) . . . . ? U1 C64 C65 C61 68.2(12) . . . . ? C63 C64 C65 C75 164.7(17) . . . . ? C74 C64 C65 C75 -4(3) . . . . ? U1 C64 C65 C75 -126.6(17) . . . . ? C63 C64 C65 U1 -68.7(11) . . . . ? C74 C64 C65 U1 122.3(17) . . . . ? O30 U1 C65 C61 -6.4(11) . . . . ? N21 U1 C65 C61 67.5(10) . . . . ? N11 U1 C65 C61 124.6(11) . . . . ? C41 U1 C65 C61 178.7(12) . . . . ? C42 U1 C65 C61 -117.8(12) . . . . ? C62 U1 C65 C61 -38.2(10) . . . . ? C43 U1 C65 C61 -132.2(10) . . . . ? C63 U1 C65 C61 -76.6(11) . . . . ? C64 U1 C65 C61 -114.0(14) . . . . ? C45 U1 C65 C61 170.5(9) . . . . ? O30 U1 C65 C64 107.6(9) . . . . ? N21 U1 C65 C64 -178.6(9) . . . . ? N11 U1 C65 C64 -121.4(10) . . . . ? C41 U1 C65 C64 -67.4(17) . . . . ? C61 U1 C65 C64 114.0(14) . . . . ? C42 U1 C65 C64 -3.9(15) . . . . ? C62 U1 C65 C64 75.8(10) . . . . ? C43 U1 C65 C64 -18.2(11) . . . . ? C63 U1 C65 C64 37.3(9) . . . . ? C45 U1 C65 C64 -75.6(11) . . . . ? O30 U1 C65 C75 -126.2(15) . . . . ? N21 U1 C65 C75 -52.4(16) . . . . ? N11 U1 C65 C75 4.8(15) . . . . ? C41 U1 C65 C75 59(2) . . . . ? C61 U1 C65 C75 -120(2) . . . . ? C42 U1 C65 C75 122.4(16) . . . . ? C62 U1 C65 C75 -158.0(19) . . . . ? C43 U1 C65 C75 108.0(16) . . . . ? C63 U1 C65 C75 163.6(19) . . . . ? C64 U1 C65 C75 126(2) . . . . ? C45 U1 C65 C75 50.7(18) . . . . ? C86 N81 C82 C83 3(3) . . . . ? C86 N81 C82 C82 -177(2) . . . 2_546 ? N81 C82 C83 C84 -2(3) . . . . ? C82 C82 C83 C84 177(2) 2_546 . . . ? C82 C83 C84 C85 2(3) . . . . ? C83 C84 C85 C86 -3(3) . . . . ? C82 N81 C86 C85 -4(3) . . . . ? C84 C85 C86 N81 4(3) . . . . ?