Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 data_kjm1 _database_code_CSD 166070 _journal_coden_Cambridge 207 #--------------------------------------------------------------------------- _audit_creation_date '1999-09-03' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; 1999-09-03 - Report on C25 H34 O9 by Anthony C. Willis for Kenneth J. McRae and Martin G. Banwell 2000-11-06 - passes checkcif tests with minor warnings ; #--------------------------------------------------------------------------- _publ_requested_journal 'Perkin 1' _publ_requested_category ' FO ' _publ_contact_author_name ' Prof M Banwell ' _publ_contact_author_address ; Prof M Banwell The Research School of Chemistry Australian National University Canberra ACT 0200 AUSTRALIA Email : MGB@RSC.ANU.EDU.AU ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_email ' MGB@RSC.ANU.EDU.AU' loop_ _publ_author_name _publ_author_address ' Martin G. Banwell ' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Kenneth J. McRae ' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Anthony C. Willis ' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; _publ_section_title ; A Chemoenzymatic Synthesis of the Carbobicyclic Core Associated with CP-225, 917 and CP-263, 114 (Phomoidrides A and B) ; _publ_section_title_footnote ' ENTER ANY FOOTNOTES TO TITLE ' _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. de Meulenaer, J. & Tompa, H. (1965), Acta Cryst. 19, 1014. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #--------------------------------------------------------------------------- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #--------------------------------------------------------------------------- _cell_length_a 9.968(2) _cell_length_b 10.083(2) _cell_length_c 12.633(1) _cell_angle_alpha 90 _cell_angle_beta 105.15(1) _cell_angle_gamma 90 _cell_volume 1225.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 193.2 _cell_measurement_reflns_used 21 _cell_measurement_theta_min 51.5 _cell_measurement_theta_max 54.9 #--------------------------------------------------------------------------- _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21 ' _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' #--------------------------------------------------------------------------- _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'plate' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 1.297 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 478.54 _chemical_formula_analytical ? _chemical_formula_sum 'C25 H34 O9 ' _chemical_formula_moiety 'C25 H34 O9 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 512.00 _exptl_absorpt_coefficient_mu 0.819 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; analytical (de Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_max 0.944 _exptl_absorpt_correction_T_min 0.790 _exptl_special_details ; The scan width was (1.30+0.30tan\q)\% with an \w scan speed of 32\% per minute (up to 5 scans to achieve I/\s(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. Data can only be collected to 2theta 120 deg on a AFC6R diffractometer when the evacuated beam tunnel in used. Mass attenuation coefficients for absorption from International Tables for X-ray Crystallography, Vol IV (1974) Table 2.1C. ; #--------------------------------------------------------------------------- _diffrn_special_details ; ? ; _diffrn_ambient_temperature 193.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC6R' _diffrn_measurement_device_details ; Rigaku AFC6R diffractometer with extended arm and evacuated collimator and beam tunnel. Data cannot be collected beyond \y 60 deg in this configuration. ; _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.75 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 3876 _reflns_number_total 1948 _reflns_number_gt 1909 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.02404 _diffrn_reflns_av_sigmaI/netI 0.040 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.62 _diffrn_reflns_theta_max 60.15 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01227 _diffrn_orient_matrix_UB_12 -0.03115 _diffrn_orient_matrix_UB_13 -0.07204 _diffrn_orient_matrix_UB_21 0.10139 _diffrn_orient_matrix_UB_22 0.02122 _diffrn_orient_matrix_UB_23 0.02495 _diffrn_orient_matrix_UB_31 0.01929 _diffrn_orient_matrix_UB_32 -0.09174 _diffrn_orient_matrix_UB_33 0.03023 #--------------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 50 0.017 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 68 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 18 0.047 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #--------------------------------------------------------------------------- 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O(2) 0.7263(2) 0.0000 0.0600(1) 0.0394(5) 1.000 . Uani d ? O(3) 0.5077(3) -0.1748(4) 0.0208(2) 0.0859(9) 1.000 . Uani d ? O(5') 1.1566(2) 0.0070(3) -0.2288(2) 0.0557(6) 1.000 . Uani d ? O(6) 0.1922(2) -0.0538(3) 0.2041(3) 0.0463(9) 0.731(4) PD Uani d ? O(6A) 0.1992(7) -0.0720(9) 0.2672(7) 0.046 0.269 PD Uiso d ? O(9') 0.0653(7) 0.0884(6) 0.2885(3) 0.051(1) 0.731 PD Uani d ? O(9Q) 0.058(2) 0.095(2) 0.310(1) 0.051 0.269 PD Uiso d ? O(11) 0.5485(2) 0.1829(3) 0.2803(1) 0.0373(5) 1.000 . Uani d ? O(11') -0.0840(4) 0.1055(7) 0.4589(3) 0.112(2) 0.731 PD Uani d ? O(11Q) -0.043(1) 0.214(1) 0.478(1) 0.112 0.269 PD Uiso d ? O(13') 0.4869(2) 0.1999(3) 0.4391(2) 0.0568(7) 1.000 . Uani d ? O(14') 0.4812(2) 0.3708(3) 0.3246(2) 0.0525(6) 1.000 . Uani d ? C(1) 0.6700(2) -0.0038(4) 0.2316(2) 0.0363(6) 1.000 . Uani d ? C(1') 0.6932(3) 0.0459(4) -0.0519(2) 0.057(1) 1.000 . Uani d ? C(2) 0.6154(3) 0.0253(3) 0.1079(2) 0.0367(7) 1.000 . Uani d ? C(2') 0.8176(3) 0.0333(4) -0.0956(2) 0.0448(7) 1.000 . Uani d ? C(3) 0.4870(3) -0.0644(4) 0.0522(3) 0.0574(9) 1.000 . Uani d ? C(3') 0.8506(3) -0.0865(4) -0.1367(3) 0.062(1) 1.000 . Uani d ? C(4) 0.3459(3) -0.0149(5) 0.0258(3) 0.073(1) 1.000 D Uani d ? C(4') 0.9631(3) -0.0999(4) -0.1808(3) 0.059(1) 1.000 . Uani d ? C(5) 0.3109(4) 0.0912(4) 0.0975(3) 0.052(1) 0.731 PD Uani d ? C(5') 1.0444(3) 0.0084(4) -0.1860(2) 0.0401(7) 1.000 . Uani d ? C(5A) 0.248(1) 0.013(1) 0.0978(7) 0.052 0.269 PD Uiso d ? C(6') 1.0144(3) 0.1278(4) -0.1452(2) 0.0469(8) 1.000 . Uani d ? C(6A) 0.2889(7) 0.010(1) 0.2228(8) 0.042 0.269 PD Uiso d ? C(6) 0.3057(3) 0.0378(4) 0.2120(4) 0.042(1) 0.731 PD Uani d ? C(7) 0.4378(3) -0.0379(3) 0.2655(2) 0.0352(6) 1.000 D Uani d ? C(7') 0.9022(3) 0.1393(3) -0.0998(2) 0.0451(8) 1.000 . Uani d ? C(8) 0.4537(3) -0.1675(4) 0.2685(3) 0.0446(8) 1.000 . Uani d ? C(8') 1.2035(4) -0.1195(5) -0.2559(3) 0.087(1) 1.000 . Uani d ? C(9) 0.5966(3) -0.2286(4) 0.3023(3) 0.0510(9) 1.000 . Uani d ? C(9') 0.0628(3) 0.0103(5) 0.1947(4) 0.047(1) 0.731 PD Uani d ? C(9Q) 0.061(1) -0.023(1) 0.248(1) 0.047 0.269 PD Uiso d ? C(10') 0.0972(7) 0.0197(8) 0.3896(4) 0.095(2) 0.731 PD Uani d ? C(10) 0.7018(3) -0.1516(4) 0.2569(3) 0.0521(9) 1.000 . Uani d ? C(10Q) 0.084(3) 0.053(2) 0.422(1) 0.095 0.269 PD Uiso d ? C(11) 0.5706(3) 0.0409(3) 0.2965(2) 0.0365(7) 1.000 . Uani d ? C(11') 0.0637(5) 0.105(1) 0.4782(5) 0.121(3) 0.731 PD Uani d ? C(11Q) 0.099(2) 0.174(2) 0.495(2) 0.121 0.269 PD Uiso d ? C(12') -0.1268(4) 0.1559(6) 0.5427(3) 0.096(2) 1.000 D Uani d ? C(13') 0.5043(3) 0.2462(3) 0.3571(2) 0.0361(7) 1.000 . Uani d ? C(14') 0.4313(4) 0.4560(4) 0.3984(3) 0.076(1) 1.000 . Uani d ? H(1) 0.7542 0.0440 0.2580 0.044 1.000 . Uiso c ? H(2) 0.5894 0.1160 0.0978 0.044 1.000 . Uiso c ? H(3) 0.2869 -0.0883 0.0279 0.088 0.730 . Uiso d ? H(4) 0.3256 0.0195 -0.0466 0.088 0.730 . Uiso d ? H(5) 0.2226 0.1274 0.0619 0.062 0.730 . Uiso d ? H(6) 0.3795 0.1588 0.1076 0.062 0.730 . Uiso d ? H(7) 0.2960 0.1102 0.2575 0.051 0.730 . Uiso d ? H(8) 0.3742 -0.2233 0.2492 0.053 1.000 . Uiso c ? H(9) 0.5913 -0.3171 0.2756 0.061 1.000 . Uiso c ? H(10) 0.6275 -0.2293 0.3801 0.061 1.000 . Uiso c ? H(11) 0.7071 -0.1936 0.1908 0.063 1.000 . Uiso c ? H(12) 0.7895 -0.1573 0.3092 0.063 1.000 . Uiso c ? H(13) 0.6134 0.0258 0.3721 0.044 1.000 . Uiso c ? H(14) 0.6195 -0.0060 -0.0953 0.068 1.000 . Uiso c ? H(15) 0.6653 0.1362 -0.0546 0.068 1.000 . Uiso c ? H(16) 0.7941 -0.1617 -0.1344 0.074 1.000 . Uiso c ? H(17) 0.9838 -0.1835 -0.2074 0.071 1.000 . Uiso c ? H(18) 1.0707 0.2030 -0.1480 0.056 1.000 . Uiso c ? H(19) 0.8837 0.2223 -0.0711 0.054 1.000 . Uiso c ? H(20) 1.1306 -0.1622 -0.3085 0.104 1.000 . Uiso c ? H(21) 1.2810 -0.1077 -0.2856 0.104 1.000 . Uiso c ? H(22) 1.2301 -0.1726 -0.1917 0.104 1.000 . Uiso c ? H(23) 0.0429 0.0659 0.1318 0.056 0.730 . Uiso d ? H(24) -0.0078 -0.0551 0.1867 0.056 0.730 . Uiso d ? H(25) 0.0439 -0.0596 0.3818 0.114 0.730 . Uiso d ? H(26) 0.1933 -0.0018 0.4101 0.114 0.730 . Uiso d ? H(27) 0.0968 0.1927 0.4742 0.145 0.730 . Uiso d ? H(28) 0.1057 0.0688 0.5484 0.145 0.730 . Uiso d ? H(29) -0.0757 0.2342 0.5685 0.116 0.730 . Uiso d ? H(30) -0.2230 0.1766 0.5186 0.116 0.730 . Uiso d ? H(31) -0.1121 0.0927 0.6003 0.116 0.730 . Uiso d ? H(32) 0.4982 0.4589 0.4675 0.092 1.000 . Uiso c ? H(33) 0.4170 0.5429 0.3685 0.092 1.000 . Uiso c ? H(34) 0.3461 0.4222 0.4076 0.092 1.000 . Uiso c ? 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 O(2) 0.0353(9) 0.047(1) 0.0388(9) 0.0056(9) 0.0149(8) 0.0021(9) O(3) 0.106(2) 0.089(2) 0.073(2) -0.049(2) 0.042(2) -0.044(2) O(5') 0.046(1) 0.079(1) 0.049(1) 0.017(1) 0.0226(9) 0.011(1) O(6) 0.026(1) 0.041(2) 0.071(2) -0.011(1) 0.011(1) -0.009(2) O(9') 0.034(2) 0.068(2) 0.055(2) 0.006(2) 0.020(2) 0.002(2) O(11) 0.045(1) 0.0338(9) 0.0364(9) 0.0004(9) 0.0172(8) -0.0018(8) O(11') 0.066(2) 0.217(6) 0.048(2) 0.018(3) 0.007(2) 0.025(3) O(13') 0.084(2) 0.048(1) 0.047(1) 0.004(1) 0.032(1) 0.004(1) O(14') 0.080(2) 0.029(1) 0.060(1) -0.004(1) 0.037(1) -0.0046(9) C(1) 0.028(1) 0.048(2) 0.030(1) -0.002(1) 0.000(1) -0.002(1) C(1') 0.051(2) 0.084(3) 0.043(1) 0.015(2) 0.023(1) 0.011(2) C(2) 0.035(1) 0.042(2) 0.033(1) 0.008(1) 0.009(1) 0.001(1) C(2') 0.039(1) 0.056(2) 0.041(1) 0.009(1) 0.013(1) 0.009(1) C(3) 0.045(1) 0.084(2) 0.048(2) -0.017(1) 0.020(1) -0.008(2) C(3') 0.055(2) 0.058(2) 0.078(2) -0.016(2) 0.026(2) -0.019(2) C(4) 0.049(2) 0.115(3) 0.055(2) 0.004(2) 0.012(2) -0.004(2) C(4') 0.064(2) 0.048(2) 0.073(2) -0.001(2) 0.030(2) -0.019(2) C(5) 0.025(2) 0.037(2) 0.073(2) -0.009(2) -0.024(2) 0.024(2) C(5') 0.038(1) 0.053(1) 0.028(1) 0.012(1) 0.006(1) 0.003(1) C(6') 0.050(2) 0.040(1) 0.055(2) 0.011(1) 0.021(1) 0.014(1) C(6) 0.024(2) 0.035(3) 0.068(2) -0.005(1) 0.012(2) -0.009(2) C(7) 0.032(1) 0.041(1) 0.034(1) 0.004(1) 0.010(1) 0.001(1) C(7') 0.050(2) 0.039(2) 0.047(2) 0.016(1) 0.015(1) 0.008(1) C(8) 0.043(1) 0.041(1) 0.052(2) -0.008(1) 0.017(1) -0.002(1) C(8') 0.095(3) 0.090(3) 0.092(3) 0.038(3) 0.054(2) -0.013(3) C(9) 0.054(2) 0.042(2) 0.062(2) 0.014(1) 0.023(1) 0.008(2) C(9') 0.026(2) 0.063(3) 0.056(2) -0.002(2) 0.019(2) 0.001(2) C(10') 0.073(3) 0.153(7) 0.071(4) 0.053(4) 0.042(3) 0.074(4) C(10) 0.045(2) 0.050(2) 0.063(2) 0.017(1) 0.018(1) 0.012(2) C(11) 0.035(1) 0.037(1) 0.038(1) 0.003(1) 0.011(1) 0.004(1) C(11') 0.064(2) 0.24(1) 0.039(3) 0.029(5) -0.016(3) 0.003(5) C(12') 0.085(3) 0.137(5) 0.064(2) -0.023(3) 0.014(2) -0.006(3) C(13') 0.040(1) 0.032(1) 0.038(1) -0.009(1) 0.014(1) -0.005(1) C(14') 0.131(3) 0.040(2) 0.080(2) 0.013(2) 0.066(2) -0.009(2) #--------------------------------------------------------------------------- _refine_special_details ; Refinement of a totally ordered-atom model led to large anisotropy of some atoms and peaks in a difference electron density map. This indicated that some atoms were disordered, corresponding to there being two conformations for one section of the molecule. Atom sites corresponding to the major orientation were assigned occupancies of p and the sites of the minor orientation were assigned occupancies (1-p). Restraints were imposed upon bond distances within each conformation. The relative populations were refined, to the final value of p = 0.731(4). Anisotropic displacement factors were used for all non-hydrogen atoms except the atom sites of the minor conformation of the disorder, which were assigned isotropic displacement factors set equal to Ueq of the corresponding atom of the major orientation. Hydrogen atoms were included at geometrically determined positions which were periodically recalculated but were not refined. H atoms corresponding to the minor conformation of the disordered region have not been included. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 0.0000055(3) _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ; The absolute configuration has been assigned on the basis of the known chirality of synthetic precursors. ; _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1909 _refine_ls_number_parameters 332 _refine_ls_number_restraints 20 _refine_ls_number_constraints 15 _refine_ls_R_factor_all 0.0567 _refine_ls_R_factor_gt 0.0525 _refine_ls_wR_factor_all 0.0444 _refine_ls_wR_factor_ref 0.0440 _refine_ls_goodness_of_fit_all 2.839 _refine_ls_goodness_of_fit_ref 2.938 _refine_ls_shift/su_max 0.0540 _refine_ls_shift/su_mean 0.0120 _refine_diff_density_min -0.25 _refine_diff_density_max 0.44 #--------------------------------------------------------------------------- _geom_special_details ; ? ; 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 O(2) C(1') 1.442(5) . . yes O(2) C(2) 1.416(5) . . yes O(3) C(3) 1.217(7) . . yes O(5') C(5') 1.363(5) . . yes O(5') C(8') 1.431(7) . . yes O(6) O(6A) 0.80(1) . . no O(6) C(5A) 1.72(2) . . no O(6) C(6A) 1.13(2) . . no O(6) C(6) 1.444(6) . . yes O(6) C(9') 1.420(6) . . yes O(6) C(9Q) 1.58(2) . . no O(6A) C(6A) 1.44(1) . . yes O(6A) C(6) 1.80(2) . . no O(6A) C(9') 1.65(2) . . no O(6A) C(9Q) 1.42(1) . . yes O(9') O(9Q) 0.30(3) . . no O(9') C(9') 1.417(7) . . yes O(9') C(9Q) 1.23(3) . . no O(9') C(10') 1.415(8) . . yes O(9') C(10Q) 1.69(3) . . no O(9Q) C(9') 1.70(2) . . no O(9Q) C(9Q) 1.42(1) . . yes O(9Q) C(10') 1.24(4) . . no O(9Q) C(10Q) 1.44(1) . . yes O(11) C(11) 1.455(5) . . yes O(11) C(13') 1.330(5) . . yes O(11') O(11Q) 1.17(2) . . no O(11') C(11') 1.428(8) . . yes O(11') C(12') 1.341(7) . . yes O(11Q) C(11') 1.53(3) . . no O(11Q) C(11Q) 1.43(1) . . yes O(11Q) C(12') 1.44(1) . . no O(13') C(13') 1.190(5) . . yes O(14') C(13') 1.323(6) . . yes O(14') C(14') 1.448(6) . . yes C(1) C(2) 1.543(5) . . yes C(1) C(10) 1.540(7) . . yes C(1) C(11) 1.511(6) . . yes C(1) H(1) 0.95 . . no C(1') C(2') 1.489(6) . . yes C(1') H(14) 0.95 . . no C(1') H(15) 0.95 . . no C(2) C(3) 1.575(7) . . yes C(2) H(2) 0.95 . . no C(2') C(3') 1.388(8) . . yes C(2') C(7') 1.371(7) . . yes C(3) C(4) 1.447(7) . . yes C(3') C(4') 1.383(7) . . yes C(3') H(16) 0.95 . . no C(4) C(5) 1.500(8) . . yes C(4) C(5A) 1.52(1) . . no C(4) H(3) 0.95 . . no C(4) H(4) 0.95 . . no C(4') C(5') 1.372(7) . . yes C(4') H(17) 0.95 . . no C(5) C(5A) 1.00(2) . . no C(5) C(6A) 1.85(2) . . no C(5) C(6) 1.557(8) . . yes C(5) H(5) 0.95 . . no C(5) H(6) 0.95 . . no C(5') C(6') 1.373(7) . . yes C(5A) C(6A) 1.52(1) . . yes C(5A) C(6) 1.43(2) . . no C(5A) H(5) 1.24 . . no C(6') C(7') 1.388(6) . . yes C(6') H(18) 0.95 . . no C(6A) C(6) 0.37(2) . . no C(6A) C(7) 1.52(1) . . no C(6A) H(7) 1.10 . . no C(6) C(7) 1.519(7) . . yes C(6) H(7) 0.95 . . no C(7) C(8) 1.316(7) . . yes C(7) C(11) 1.505(6) . . yes C(7') H(19) 0.95 . . no C(8) C(9) 1.508(7) . . yes C(8) H(8) 0.95 . . no C(8') H(20) 0.95 . . no C(8') H(21) 0.95 . . no C(8') H(22) 0.95 . . no C(9) C(10) 1.532(7) . . yes C(9) H(9) 0.95 . . no C(9) H(10) 0.95 . . no C(9') C(9Q) 0.75(2) . . no C(9') H(23) 0.95 . . no C(9') H(24) 0.95 . . no C(9Q) C(10') 1.78(2) . . no C(9Q) H(24) 0.95 . . no C(10') C(10Q) 0.58(3) . . no C(10') C(11') 1.516(9) . . yes C(10') H(25) 0.95 . . no C(10') H(26) 0.95 . . no C(10) H(11) 0.95 . . no C(10) H(12) 0.95 . . no C(10Q) C(11') 0.94(3) . . no C(10Q) C(11Q) 1.51(1) . . yes C(10Q) H(25) 1.27 . . no C(10Q) H(26) 1.27 . . no C(11) H(13) 0.95 . . no C(11') C(11Q) 0.78(4) . . no C(11') H(27) 0.95 . . no C(11') H(28) 0.95 . . no C(11Q) H(27) 0.33 . . no C(11Q) H(28) 1.25 . . no C(12') H(29) 0.95 . . no C(12') H(30) 0.95 . . no C(12') H(31) 0.95 . . no C(14') H(32) 0.95 . . no C(14') H(33) 0.95 . . no C(14') H(34) 0.95 . . no #--------------------------------------------------------------------------- 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 C(1') O(2) C(2) 110.9(3) . . . yes C(5') O(5') C(8') 117.3(5) . . . yes O(6A) O(6) C(5A) 155(1) . . . yes O(6A) O(6) C(6A) 94(1) . . . yes O(6A) O(6) C(6) 102(1) . . . yes O(6A) O(6) C(9') 92(1) . . . yes O(6A) O(6) C(9Q) 64(1) . . . yes C(5A) O(6) C(6A) 60.5(8) . . . yes C(5A) O(6) C(6) 52.7(8) . . . yes C(5A) O(6) C(9') 103.2(7) . . . yes C(5A) O(6) C(9Q) 131(1) . . . yes C(6A) O(6) C(6) 8.9(8) . . . yes C(6A) O(6) C(9') 118(1) . . . yes C(6A) O(6) C(9Q) 123(1) . . . yes C(6) O(6) C(9') 113.2(5) . . . yes C(6) O(6) C(9Q) 123.6(9) . . . yes C(9') O(6) C(9Q) 28.5(7) . . . yes O(6) O(6A) C(6A) 52(1) . . . yes O(6) O(6A) C(6) 51.7(9) . . . yes O(6) O(6A) C(9') 59.3(9) . . . yes O(6) O(6A) C(9Q) 86(1) . . . yes C(6A) O(6A) C(6) 3(1) . . . yes C(6A) O(6A) C(9') 90.0(9) . . . yes C(6A) O(6A) C(9Q) 114(1) . . . yes C(6) O(6A) C(9') 87.7(7) . . . yes C(6) O(6A) C(9Q) 111(1) . . . yes C(9') O(6A) C(9Q) 27.1(8) . . . yes O(9Q) O(9') C(9') 155(8) . . . yes O(9Q) O(9') C(9Q) 126(8) . . . yes O(9Q) O(9') C(10') 50(8) . . . yes O(9Q) O(9') C(10Q) 32(8) . . . yes C(9') O(9') C(9Q) 32(1) . . . yes C(9') O(9') C(10') 115.7(8) . . . yes C(9') O(9') C(10Q) 134(2) . . . yes C(9Q) O(9') C(10') 85(1) . . . yes C(9Q) O(9') C(10Q) 102(2) . . . yes C(10') O(9') C(10Q) 19(1) . . . yes O(9') O(9Q) C(9') 20(7) . . . yes O(9') O(9Q) C(9Q) 44(6) . . . yes O(9') O(9Q) C(10') 119(9) . . . yes O(9') O(9Q) C(10Q) 142(9) . . . yes C(9') O(9Q) C(9Q) 26.1(9) . . . yes C(9') O(9Q) C(10') 108(2) . . . yes C(9') O(9Q) C(10Q) 131(2) . . . yes C(9Q) O(9Q) C(10') 84(2) . . . yes C(9Q) O(9Q) C(10Q) 106(2) . . . yes C(10') O(9Q) C(10Q) 23(2) . . . yes C(11) O(11) C(13') 115.8(4) . . . yes O(11Q) O(11') C(11') 71(1) . . . yes O(11Q) O(11') C(12') 69.6(9) . . . yes C(11') O(11') C(12') 113.2(7) . . . yes O(11') O(11Q) C(11') 62(1) . . . yes O(11') O(11Q) C(11Q) 93(2) . . . yes O(11') O(11Q) C(12') 60.8(7) . . . yes C(11') O(11Q) C(11Q) 30(2) . . . yes C(11') O(11Q) C(12') 102(1) . . . yes C(11Q) O(11Q) C(12') 119(3) . . . yes C(13') O(14') C(14') 115.2(4) . . . yes C(2) C(1) C(10) 113.1(4) . . . yes C(2) C(1) C(11) 112.7(4) . . . yes C(2) C(1) H(1) 107.7 . . . no C(10) C(1) C(11) 107.8(4) . . . yes C(10) C(1) H(1) 107.7 . . . no C(11) C(1) H(1) 107.7 . . . no O(2) C(1') C(2') 109.7(4) . . . yes O(2) C(1') H(14) 109.4 . . . no O(2) C(1') H(15) 109.4 . . . no C(2') C(1') H(14) 109.4 . . . no C(2') C(1') H(15) 109.4 . . . no H(14) C(1') H(15) 109.5 . . . no O(2) C(2) C(1) 106.9(3) . . . yes O(2) C(2) C(3) 109.8(4) . . . yes O(2) C(2) H(2) 109.3 . . . no C(1) C(2) C(3) 112.0(4) . . . yes C(1) C(2) H(2) 109.3 . . . no C(3) C(2) H(2) 109.3 . . . no C(1') C(2') C(3') 121.0(5) . . . yes C(1') C(2') C(7') 121.9(5) . . . yes C(3') C(2') C(7') 117.1(4) . . . yes O(3) C(3) C(2) 118.9(5) . . . yes O(3) C(3) C(4) 118.6(6) . . . yes C(2) C(3) C(4) 122.2(6) . . . yes C(2') C(3') C(4') 122.2(5) . . . yes C(2') C(3') H(16) 118.9 . . . no C(4') C(3') H(16) 118.9 . . . no C(3) C(4) C(5) 118.2(5) . . . yes C(3) C(4) C(5A) 131.5(8) . . . yes C(3) C(4) H(3) 107.2 . . . no C(3) C(4) H(4) 107.2 . . . no C(5) C(4) C(5A) 38.8(9) . . . yes C(5) C(4) H(3) 107.2 . . . no C(5) C(4) H(4) 107.2 . . . no C(5A) C(4) H(3) 68.4 . . . no C(5A) C(4) H(4) 119.9 . . . no H(3) C(4) H(4) 109.5 . . . no C(3') C(4') C(5') 119.5(5) . . . yes C(3') C(4') H(17) 120.2 . . . no C(5') C(4') H(17) 120.2 . . . no C(4) C(5) C(5A) 71.9(8) . . . yes C(4) C(5) C(6A) 107.4(9) . . . yes C(4) C(5) C(6) 112.5(6) . . . yes C(4) C(5) H(5) 108.7 . . . no C(4) C(5) H(6) 108.7 . . . no C(5A) C(5) C(6A) 55.7(9) . . . yes C(5A) C(5) C(6) 64(1) . . . yes C(5A) C(5) H(5) 78.4 . . . no C(5A) C(5) H(6) 170.9 . . . no C(6A) C(5) C(6) 7.9(9) . . . yes C(6A) C(5) H(5) 105.8 . . . no C(6A) C(5) H(6) 116.5 . . . no C(6) C(5) H(5) 108.7 . . . no C(6) C(5) H(6) 108.7 . . . no H(5) C(5) H(6) 109.5 . . . no O(5') C(5') C(4') 124.5(5) . . . yes O(5') C(5') C(6') 116.1(5) . . . yes C(4') C(5') C(6') 119.3(4) . . . yes O(6) C(5A) C(4) 141(2) . . . yes O(6) C(5A) C(5) 130(2) . . . yes O(6) C(5A) C(6A) 40.2(9) . . . yes O(6) C(5A) C(6) 53.6(6) . . . yes O(6) C(5A) H(5) 125.1 . . . no C(4) C(5A) C(5) 69.3(8) . . . yes C(4) C(5A) C(6A) 125(1) . . . yes C(4) C(5A) C(6) 119(1) . . . yes C(4) C(5A) H(5) 93.3 . . . no C(5) C(5A) C(6A) 91(1) . . . yes C(5) C(5A) C(6) 77(1) . . . yes C(5) C(5A) H(5) 48.8 . . . no C(6A) C(5A) C(6) 13.9(9) . . . yes C(6A) C(5A) H(5) 112.0 . . . no C(6) C(5A) H(5) 101.5 . . . no C(5') C(6') C(7') 120.4(5) . . . yes C(5') C(6') H(18) 119.8 . . . no C(7') C(6') H(18) 119.8 . . . no O(6) C(6A) O(6A) 33.9(7) . . . yes O(6) C(6A) C(5) 111(1) . . . yes O(6) C(6A) C(5A) 79(1) . . . yes O(6) C(6A) C(6) 143(3) . . . yes O(6) C(6A) C(7) 126(2) . . . yes O(6) C(6A) H(7) 124.7 . . . no O(6A) C(6A) C(5) 145(1) . . . yes O(6A) C(6A) C(5A) 113(2) . . . yes O(6A) C(6A) C(6) 165(4) . . . yes O(6A) C(6A) C(7) 109(1) . . . yes O(6A) C(6A) H(7) 110.8 . . . no C(5) C(6A) C(5A) 33.0(9) . . . yes C(5) C(6A) C(6) 35(4) . . . yes C(5) C(6A) C(7) 97.0(8) . . . yes C(5) C(6A) H(7) 85.7 . . . no C(5A) C(6A) C(6) 68(4) . . . yes C(5A) C(6A) C(7) 110(1) . . . yes C(5A) C(6A) H(7) 111.5 . . . no C(6) C(6A) C(7) 83(2) . . . yes C(6) C(6A) H(7) 57.5 . . . no C(7) C(6A) H(7) 101.3 . . . no O(6) C(6) O(6A) 25.9(4) . . . yes O(6) C(6) C(5) 111.9(5) . . . yes O(6) C(6) C(5A) 73.7(9) . . . yes O(6) C(6) C(6A) 28(3) . . . yes O(6) C(6) C(7) 106.4(5) . . . yes O(6) C(6) H(7) 109.3 . . . no O(6A) C(6) C(5) 137.8(7) . . . yes O(6A) C(6) C(5A) 99(1) . . . yes O(6A) C(6) C(6A) 12(3) . . . yes O(6A) C(6) C(7) 92.8(5) . . . yes O(6A) C(6) H(7) 94.2 . . . no C(5) C(6) C(5A) 39.0(9) . . . yes C(5) C(6) C(6A) 137(4) . . . yes C(5) C(6) C(7) 110.6(5) . . . yes C(5) C(6) H(7) 109.3 . . . no C(5A) C(6) C(6A) 98(4) . . . yes C(5A) C(6) C(7) 115.8(8) . . . yes C(5A) C(6) H(7) 131.8 . . . no C(6A) C(6) C(7) 83(2) . . . yes C(6A) C(6) H(7) 103.3 . . . no C(7) C(6) H(7) 109.3 . . . no C(6A) C(7) C(6) 14.0(8) . . . yes C(6A) C(7) C(8) 115(1) . . . yes C(6A) C(7) C(11) 129(1) . . . yes C(6) C(7) C(8) 126.6(5) . . . yes C(6) C(7) C(11) 116.9(4) . . . yes C(8) C(7) C(11) 115.2(4) . . . yes C(2') C(7') C(6') 121.4(5) . . . yes C(2') C(7') H(19) 119.3 . . . no C(6') C(7') H(19) 119.3 . . . no C(7) C(8) C(9) 120.8(5) . . . yes C(7) C(8) H(8) 119.6 . . . no C(9) C(8) H(8) 119.6 . . . no O(5') C(8') H(20) 109.5 . . . no O(5') C(8') H(21) 109.5 . . . no O(5') C(8') H(22) 109.5 . . . no H(20) C(8') H(21) 109.5 . . . no H(20) C(8') H(22) 109.5 . . . no H(21) C(8') H(22) 109.5 . . . no C(8) C(9) C(10) 112.1(4) . . . yes C(8) C(9) H(9) 108.8 . . . no C(8) C(9) H(10) 108.8 . . . no C(10) C(9) H(9) 108.8 . . . no C(10) C(9) H(10) 108.8 . . . no H(9) C(9) H(10) 109.5 . . . no O(6) C(9') O(6A) 29.1(5) . . . yes O(6) C(9') O(9') 111.4(6) . . . yes O(6) C(9') O(9Q) 113(1) . . . yes O(6) C(9') C(9Q) 87(1) . . . yes O(6) C(9') H(23) 109.0 . . . no O(6) C(9') H(24) 109.0 . . . no O(6A) C(9') O(9') 89.1(7) . . . yes O(6A) C(9') O(9Q) 89(1) . . . yes O(6A) C(9') C(9Q) 59(1) . . . yes O(6A) C(9') H(23) 136.3 . . . no O(6A) C(9') H(24) 101.0 . . . no O(9') C(9') O(9Q) 4(2) . . . yes O(9') C(9') C(9Q) 60(2) . . . yes O(9') C(9') H(23) 109.0 . . . no O(9') C(9') H(24) 109.0 . . . no O(9Q) C(9') C(9Q) 56(2) . . . yes O(9Q) C(9') H(23) 111.9 . . . no O(9Q) C(9') H(24) 104.8 . . . no C(9Q) C(9') H(23) 163.2 . . . no C(9Q) C(9') H(24) 66.6 . . . no H(23) C(9') H(24) 109.5 . . . no O(6) C(9Q) O(6A) 30.5(6) . . . yes O(6) C(9Q) O(9') 113(2) . . . yes O(6) C(9Q) O(9Q) 120(2) . . . yes O(6) C(9Q) C(9') 64(1) . . . yes O(6) C(9Q) C(10') 116(1) . . . yes O(6) C(9Q) H(24) 97.8 . . . no O(6A) C(9Q) O(9') 109(2) . . . yes O(6A) C(9Q) O(9Q) 111(2) . . . yes O(6A) C(9Q) C(9') 94(2) . . . yes O(6A) C(9Q) C(10') 89(1) . . . yes O(6A) C(9Q) H(24) 118.8 . . . no O(9') C(9Q) O(9Q) 10(2) . . . yes O(9') C(9Q) C(9') 88(2) . . . yes O(9') C(9Q) C(10') 52.2(8) . . . yes O(9') C(9Q) H(24) 126.3 . . . no O(9Q) C(9Q) C(9') 97(2) . . . yes O(9Q) C(9Q) C(10') 44(2) . . . yes O(9Q) C(9Q) H(24) 128.3 . . . no C(9') C(9Q) C(10') 138(3) . . . yes C(9') C(9Q) H(24) 66.7 . . . no C(10') C(9Q) H(24) 144.4 . . . no O(9') C(10') O(9Q) 11(1) . . . yes O(9') C(10') C(9Q) 43.3(9) . . . yes O(9') C(10') C(10Q) 109(4) . . . yes O(9') C(10') C(11') 110.3(8) . . . yes O(9') C(10') H(25) 109.3 . . . no O(9') C(10') H(26) 109.3 . . . no O(9Q) C(10') C(9Q) 52.6(8) . . . yes O(9Q) C(10') C(10Q) 98(4) . . . yes O(9Q) C(10') C(11') 100(1) . . . yes O(9Q) C(10') H(25) 112.5 . . . no O(9Q) C(10') H(26) 116.0 . . . no C(9Q) C(10') C(10Q) 147(5) . . . yes C(9Q) C(10') C(11') 148.3(9) . . . yes C(9Q) C(10') H(25) 74.5 . . . no C(9Q) C(10') H(26) 98.2 . . . no C(10Q) C(10') C(11') 2(4) . . . yes C(10Q) C(10') H(25) 109.9 . . . no C(10Q) C(10') H(26) 110.3 . . . no C(11') C(10') H(25) 109.2 . . . no C(11') C(10') H(26) 109.3 . . . no H(25) C(10') H(26) 109.5 . . . no C(1) C(10) C(9) 116.4(4) . . . yes C(1) C(10) H(11) 107.7 . . . no C(1) C(10) H(12) 107.7 . . . no C(9) C(10) H(11) 107.7 . . . no C(9) C(10) H(12) 107.7 . . . no H(11) C(10) H(12) 109.5 . . . no O(9') C(10Q) O(9Q) 6(2) . . . yes O(9') C(10Q) C(10') 53(3) . . . yes O(9') C(10Q) C(11') 130(4) . . . yes O(9') C(10Q) C(11Q) 114(3) . . . yes O(9') C(10Q) H(25) 81.0 . . . no O(9') C(10Q) H(26) 80.9 . . . no O(9Q) C(10Q) C(10') 59(4) . . . yes O(9Q) C(10Q) C(11') 124(3) . . . yes O(9Q) C(10Q) C(11Q) 109(3) . . . yes O(9Q) C(10Q) H(25) 84.7 . . . no O(9Q) C(10Q) H(26) 86.7 . . . no C(10') C(10Q) C(11') 177(6) . . . yes C(10') C(10Q) C(11Q) 155(7) . . . yes C(10') C(10Q) H(25) 44.8 . . . no C(10') C(10Q) H(26) 44.5 . . . no C(11') C(10Q) C(11Q) 26(3) . . . yes C(11') C(10Q) H(25) 134.1 . . . no C(11') C(10Q) H(26) 133.8 . . . no C(11Q) C(10Q) H(25) 160.0 . . . no C(11Q) C(10Q) H(26) 118.4 . . . no H(25) C(10Q) H(26) 75.3 . . . no O(11) C(11) C(1) 108.2(4) . . . yes O(11) C(11) C(7) 113.1(4) . . . yes O(11) C(11) H(13) 108.1 . . . no C(1) C(11) C(7) 111.0(4) . . . yes C(1) C(11) H(13) 108.1 . . . no C(7) C(11) H(13) 108.1 . . . no O(11') C(11') O(11Q) 46.4(8) . . . yes O(11') C(11') C(10') 107.0(7) . . . yes O(11') C(11') C(10Q) 107(3) . . . yes O(11') C(11') C(11Q) 114(2) . . . yes O(11') C(11') H(27) 110.1 . . . no O(11') C(11') H(28) 110.1 . . . no O(11Q) C(11') C(10') 134(1) . . . yes O(11Q) C(11') C(10Q) 133(3) . . . yes O(11Q) C(11') C(11Q) 68(2) . . . yes O(11Q) C(11') H(27) 65.2 . . . no O(11Q) C(11') H(28) 114.6 . . . no C(10') C(11') C(10Q) 1(2) . . . yes C(10') C(11') C(11Q) 123(4) . . . yes C(10') C(11') H(27) 110.1 . . . no C(10') C(11') H(28) 110.1 . . . no C(10Q) C(11') C(11Q) 122(4) . . . yes C(10Q) C(11') H(27) 109.4 . . . no C(10Q) C(11') H(28) 111.2 . . . no C(11Q) C(11') H(27) 18.7 . . . no C(11Q) C(11') H(28) 91.4 . . . no H(27) C(11') H(28) 109.5 . . . no O(11Q) C(11Q) C(10Q) 101(3) . . . yes O(11Q) C(11Q) C(11') 82(3) . . . yes O(11Q) C(11Q) H(27) 82.3 . . . no O(11Q) C(11Q) H(28) 103.9 . . . no C(10Q) C(11Q) C(11') 32(2) . . . yes C(10Q) C(11Q) H(27) 89.4 . . . no C(10Q) C(11Q) H(28) 68.1 . . . no C(11') C(11Q) H(27) 111.2 . . . no C(11') C(11Q) H(28) 49.7 . . . no H(27) C(11Q) H(28) 157.3 . . . no O(11') C(12') O(11Q) 50(1) . . . yes O(11') C(12') H(29) 109.5 . . . no O(11') C(12') H(30) 109.5 . . . no O(11') C(12') H(31) 109.5 . . . no O(11Q) C(12') H(29) 61.3 . . . no O(11Q) C(12') H(30) 114.6 . . . no O(11Q) C(12') H(31) 135.5 . . . no H(29) C(12') H(30) 109.5 . . . no H(29) C(12') H(31) 109.5 . . . no H(30) C(12') H(31) 109.5 . . . no O(11) C(13') O(13') 126.8(5) . . . yes O(11) C(13') O(14') 107.1(4) . . . yes O(13') C(13') O(14') 126.1(4) . . . yes O(14') C(14') H(32) 109.5 . . . no O(14') C(14') H(33) 109.5 . . . no O(14') C(14') H(34) 109.5 . . . no H(32) C(14') H(33) 109.5 . . . no H(32) C(14') H(34) 109.5 . . . no H(33) C(14') H(34) 109.5 . . . no #--------------------------------------------------------------------------- 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 O(2) C(9') 3.342(7) . 1_655 no O(2) C(9Q) 3.56(2) . 1_655 no O(3) C(2) 3.500(6) . 2_645 no O(3) C(5) 3.532(9) . 2_645 no O(3) C(1') 3.537(7) . 2_645 no O(5') C(4) 3.284(6) . 1_655 no O(6) C(7') 3.399(7) . 2_645 no O(6A) C(7') 3.58(2) . 2_645 no O(9') C(4') 3.41(1) . 2_655 no O(9Q) C(4') 3.46(3) . 2_655 no O(11) C(8') 3.251(7) . 2_755 no O(11') C(1) 3.434(8) . 1_455 no O(11') C(11) 3.577(8) . 1_455 no O(11Q) C(8') 3.30(2) . 2_655 no O(13') C(14') 3.170(7) . 2_646 no O(14') C(8') 3.474(7) . 2_755 no O(14') C(3') 3.557(7) . 2_655 no C(4) C(5') 3.471(7) . 1_455 no C(5A) C(6') 3.53(2) . 1_455 no C(9) C(11Q) 3.56(3) . 2_646 no #--------------------------------------------------------------------------- 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O(2) C(1') C(2') C(3') . . . . 82.8(6) no O(2) C(1') C(2') C(7') . . . . -99.0(6) no O(2) C(2) C(1) C(10) . . . . -67.1(5) no O(2) C(2) C(1) C(11) . . . . 170.3(4) no O(2) C(2) C(3) O(3) . . . . 33.6(7) no O(2) C(2) C(3) C(4) . . . . -139.3(5) no O(3) C(3) C(2) C(1) . . . . -85.1(6) no O(3) C(3) C(4) C(5) . . . . 156.3(6) no O(3) C(3) C(4) C(5A) . . . . 111(2) no O(5') C(5') C(4') C(3') . . . . -179.3(5) no O(5') C(5') C(6') C(7') . . . . -179.9(4) no O(6) O(6A) C(6A) C(5) . . . . 8(3) no O(6) O(6A) C(6A) C(5A) . . . . -4(2) no O(6) O(6A) C(6A) C(6) . . . . 87.1(2) no O(6) O(6A) C(6A) C(7) . . . . -127(2) no O(6) O(6A) C(6) C(5) . . . . 2(2) no O(6) O(6A) C(6) C(5A) . . . . -6(1) no O(6) O(6A) C(6) C(6A) . . . . -90.5(2) no O(6) O(6A) C(6) C(7) . . . . -123(1) no O(6) O(6A) C(9') O(9') . . . . -141(1) no O(6) O(6A) C(9') O(9Q) . . . . -146(2) no O(6) O(6A) C(9') C(9Q) . . . . 164(3) no O(6) O(6A) C(9Q) O(9') . . . . -103(2) no O(6) O(6A) C(9Q) O(9Q) . . . . -114(2) no O(6) O(6A) C(9Q) C(9') . . . . -14(2) no O(6) O(6A) C(9Q) C(10') . . . . -152(2) no O(6) C(5A) C(4) C(3) . . . . -44(3) no O(6) C(5A) C(4) C(5) . . . . -128(3) no O(6) C(5A) C(5) C(4) . . . . 140(2) no O(6) C(5A) C(5) C(6A) . . . . 13(1) no O(6) C(5A) C(5) C(6) . . . . 12(1) no O(6) C(5A) C(6A) O(6A) . . . . 2.4(9) no O(6) C(5A) C(6A) C(5) . . . . -164(1) no O(6) C(5A) C(6A) C(6) . . . . -162(4) no O(6) C(5A) C(6A) C(7) . . . . 125(2) no O(6) C(5A) C(6) O(6A) . . . . 2.8(6) no O(6) C(5A) C(6) C(5) . . . . -168(1) no O(6) C(5A) C(6) C(6A) . . . . 14(3) no O(6) C(5A) C(6) C(7) . . . . 100.6(6) no O(6) C(6A) O(6A) C(6) . . . . -87.1(2) no O(6) C(6A) O(6A) C(9') . . . . -49(1) no O(6) C(6A) O(6A) C(9Q) . . . . -63(2) no O(6) C(6A) C(5) C(4) . . . . -69(2) no O(6) C(6A) C(5) C(5A) . . . . -16(2) no O(6) C(6A) C(5) C(6) . . . . 160(6) no O(6) C(6A) C(5A) C(4) . . . . -130(2) no O(6) C(6A) C(5A) C(5) . . . . 164(1) no O(6) C(6A) C(5A) C(6) . . . . 162(4) no O(6) C(6A) C(6) O(6A) . . . . 67.1(1) no O(6) C(6A) C(6) C(5) . . . . -32.7(1) no O(6) C(6A) C(6) C(5A) . . . . -30(8) no O(6) C(6A) C(6) C(7) . . . . -146(8) no O(6) C(6A) C(7) C(6) . . . . 155(6) no O(6) C(6A) C(7) C(8) . . . . 8(2) no O(6) C(6A) C(7) C(11) . . . . -177(1) no O(6) C(6) O(6A) C(6A) . . . . 90.5(2) no O(6) C(6) O(6A) C(9') . . . . -51.8(9) no O(6) C(6) O(6A) C(9Q) . . . . -66(1) no O(6) C(6) C(5) C(4) . . . . -66.7(7) no O(6) C(6) C(5) C(5A) . . . . -12(1) no O(6) C(6) C(5) C(6A) . . . . -16(5) no O(6) C(6) C(5A) C(4) . . . . -134(2) no O(6) C(6) C(5A) C(5) . . . . 168(1) no O(6) C(6) C(5A) C(6A) . . . . -14(3) no O(6) C(6) C(6A) O(6A) . . . . -67.1(1) no O(6) C(6) C(6A) C(5) . . . . 32.7(1) no O(6) C(6) C(6A) C(5A) . . . . 30(8) no O(6) C(6) C(6A) C(7) . . . . 146(8) no O(6) C(6) C(7) C(6A) . . . . -16(4) no O(6) C(6) C(7) C(8) . . . . 21.9(9) no O(6) C(6) C(7) C(11) . . . . -172.3(5) no O(6) C(9') O(6A) C(6A) . . . . 44(1) no O(6) C(9') O(6A) C(6) . . . . 45.8(8) no O(6) C(9') O(6A) C(9Q) . . . . -164(3) no O(6) C(9') O(9') O(9Q) . . . . -106.6(2) no O(6) C(9') O(9') C(9Q) . . . . -74(2) no O(6) C(9') O(9') C(10') . . . . -58(1) no O(6) C(9') O(9') C(10Q) . . . . -64(3) no O(6) C(9') O(9Q) O(9') . . . . 75.1(2) no O(6) C(9') O(9Q) C(9Q) . . . . -70(2) no O(6) C(9') O(9Q) C(10') . . . . -51(3) no O(6) C(9') O(9Q) C(10Q) . . . . -56(5) no O(6) C(9') C(9Q) O(6A) . . . . 8(1) no O(6) C(9') C(9Q) O(9') . . . . 116.7(9) no O(6) C(9') C(9Q) O(9Q) . . . . 119(2) no O(6) C(9') C(9Q) C(10') . . . . 100(2) no O(6) C(9Q) O(6A) C(6A) . . . . 44(2) no O(6) C(9Q) O(6A) C(6) . . . . 45.8(9) no O(6) C(9Q) O(6A) C(9') . . . . 14(2) no O(6) C(9Q) O(9') O(9Q) . . . . -135.6(1) no O(6) C(9Q) O(9') C(9') . . . . 61(2) no O(6) C(9Q) O(9') C(10') . . . . -106(1) no O(6) C(9Q) O(9') C(10Q) . . . . -113(2) no O(6) C(9Q) O(9Q) O(9') . . . . 47.9(1) no O(6) C(9Q) O(9Q) C(9') . . . . 64(2) no O(6) C(9Q) O(9Q) C(10') . . . . -97(2) no O(6) C(9Q) O(9Q) C(10Q) . . . . -104(3) no O(6) C(9Q) C(9') O(6A) . . . . -8(1) no O(6) C(9Q) C(9') O(9') . . . . -116.7(9) no O(6) C(9Q) C(9') O(9Q) . . . . -119(2) no O(6) C(9Q) C(10') O(9') . . . . 100(2) no O(6) C(9Q) C(10') O(9Q) . . . . 107(3) no O(6) C(9Q) C(10') C(10Q) . . . . 140(10) no O(6) C(9Q) C(10') C(11') . . . . 141(2) no O(6A) O(6) C(5A) C(4) . . . . 78(4) no O(6A) O(6) C(5A) C(5) . . . . -30(4) no O(6A) O(6) C(5A) C(6A) . . . . -9(3) no O(6A) O(6) C(5A) C(6) . . . . -15(3) no O(6A) O(6) C(6A) C(5) . . . . -175(2) no O(6A) O(6) C(6A) C(5A) . . . . 176(2) no O(6A) O(6) C(6A) C(6) . . . . -156(9) no O(6A) O(6) C(6A) C(7) . . . . 69(2) no O(6A) O(6) C(6) C(5) . . . . -178(1) no O(6A) O(6) C(6) C(5A) . . . . 174(1) no O(6A) O(6) C(6) C(6A) . . . . 25(9) no O(6A) O(6) C(6) C(7) . . . . 61(1) no O(6A) O(6) C(9') O(9') . . . . 42(1) no O(6A) O(6) C(9') O(9Q) . . . . 38(2) no O(6A) O(6) C(9') C(9Q) . . . . -14(2) no O(6A) O(6) C(9Q) O(9') . . . . 89(2) no O(6A) O(6) C(9Q) O(9Q) . . . . 81(2) no O(6A) O(6) C(9Q) C(9') . . . . 164(2) no O(6A) O(6) C(9Q) C(10') . . . . 31(2) no O(6A) C(6A) O(6) C(5A) . . . . -176(2) no O(6A) C(6A) O(6) C(6) . . . . 156(9) no O(6A) C(6A) O(6) C(9') . . . . 94(1) no O(6A) C(6A) O(6) C(9Q) . . . . 62(1) no O(6A) C(6A) C(5) C(4) . . . . -74(3) no O(6A) C(6A) C(5) C(5A) . . . . -21(3) no O(6A) C(6A) C(5) C(6) . . . . 155(7) no O(6A) C(6A) C(5A) C(4) . . . . -128(2) no O(6A) C(6A) C(5A) C(5) . . . . 167(2) no O(6A) C(6A) C(5A) C(6) . . . . 164(4) no O(6A) C(6A) C(6) C(5) . . . . -99.8(2) no O(6A) C(6A) C(6) C(5A) . . . . -97.4(2) no O(6A) C(6A) C(6) C(7) . . . . 147.3(2) no O(6A) C(6A) C(7) C(6) . . . . -172(6) no O(6A) C(6A) C(7) C(8) . . . . 41(2) no O(6A) C(6A) C(7) C(11) . . . . -144(1) no O(6A) C(6) O(6) C(5A) . . . . -174(1) no O(6A) C(6) O(6) C(6A) . . . . -25(9) no O(6A) C(6) O(6) C(9') . . . . 97(1) no O(6A) C(6) O(6) C(9Q) . . . . 67(1) no O(6A) C(6) C(5) C(4) . . . . -68(1) no O(6A) C(6) C(5) C(5A) . . . . -13(2) no O(6A) C(6) C(5) C(6A) . . . . -17(4) no O(6A) C(6) C(5A) C(4) . . . . -132(2) no O(6A) C(6) C(5A) C(5) . . . . 171(1) no O(6A) C(6) C(5A) C(6A) . . . . -12(3) no O(6A) C(6) C(6A) C(5) . . . . 99.8(2) no O(6A) C(6) C(6A) C(5A) . . . . 97.4(2) no O(6A) C(6) C(6A) C(7) . . . . -147.3(2) no O(6A) C(6) C(7) C(6A) . . . . 6(5) no O(6A) C(6) C(7) C(8) . . . . 44.3(9) no O(6A) C(6) C(7) C(11) . . . . -149.8(6) no O(6A) C(9') O(6) C(5A) . . . . -159(2) no O(6A) C(9') O(6) C(6A) . . . . -96(2) no O(6A) C(9') O(6) C(6) . . . . -104(1) no O(6A) C(9') O(6) C(9Q) . . . . 14(2) no O(6A) C(9') O(9') O(9Q) . . . . -87.6(2) no O(6A) C(9') O(9') C(9Q) . . . . -55(2) no O(6A) C(9') O(9') C(10') . . . . -39(1) no O(6A) C(9') O(9') C(10Q) . . . . -45(3) no O(6A) C(9') O(9Q) O(9') . . . . 92.4(2) no O(6A) C(9') O(9Q) C(9Q) . . . . -53(2) no O(6A) C(9') O(9Q) C(10') . . . . -34(3) no O(6A) C(9') O(9Q) C(10Q) . . . . -38(4) no O(6A) C(9') C(9Q) O(9') . . . . 109(2) no O(6A) C(9') C(9Q) O(9Q) . . . . 112(2) no O(6A) C(9') C(9Q) C(10') . . . . 92(3) no O(6A) C(9Q) O(6) C(5A) . . . . -155(2) no O(6A) C(9Q) O(6) C(6A) . . . . -77(1) no O(6A) C(9Q) O(6) C(6) . . . . -88(2) no O(6A) C(9Q) O(6) C(9') . . . . -164(2) no O(6A) C(9Q) O(9') O(9Q) . . . . -103.2(1) no O(6A) C(9Q) O(9') C(9') . . . . 93(2) no O(6A) C(9Q) O(9') C(10') . . . . -73(2) no O(6A) C(9Q) O(9') C(10Q) . . . . -80(2) no O(6A) C(9Q) O(9Q) O(9') . . . . 80.3(1) no O(6A) C(9Q) O(9Q) C(9') . . . . 97(2) no O(6A) C(9Q) O(9Q) C(10') . . . . -65(2) no O(6A) C(9Q) O(9Q) C(10Q) . . . . -72(3) no O(6A) C(9Q) C(9') O(9') . . . . -109(2) no O(6A) C(9Q) C(9') O(9Q) . . . . -112(2) no O(6A) C(9Q) C(10') O(9') . . . . 115(2) no O(6A) C(9Q) C(10') O(9Q) . . . . 122(3) no O(6A) C(9Q) C(10') C(10Q) . . . . 155(10) no O(6A) C(9Q) C(10') C(11') . . . . 156(2) no O(9') O(9Q) C(9') C(9Q) . . . . 145.5(2) no O(9') O(9Q) C(9Q) C(9') . . . . -16.4(1) no O(9') O(9Q) C(9Q) C(10') . . . . 145.1(1) no O(9') O(9Q) C(10') C(9Q) . . . . -27.3(1) no O(9') O(9Q) C(10') C(10Q) . . . . 170.0(1) no O(9') O(9Q) C(10') C(11') . . . . 169.8(1) no O(9') O(9Q) C(10Q) C(10') . . . . -14.4(2) no O(9') O(9Q) C(10Q) C(11') . . . . 165.3(2) no O(9') O(9Q) C(10Q) C(11Q) . . . . 141.4(2) no O(9') C(9') O(6) C(5A) . . . . -117(1) no O(9') C(9') O(6) C(6A) . . . . -54(1) no O(9') C(9') O(6) C(6) . . . . -62.2(8) no O(9') C(9') O(6) C(9Q) . . . . 56(2) no O(9') C(9') O(6A) C(6A) . . . . -97(1) no O(9') C(9') O(6A) C(6) . . . . -95.6(7) no O(9') C(9') O(6A) C(9Q) . . . . 55(2) no O(9') C(9') O(9Q) C(9Q) . . . . -145.5(2) no O(9') C(9') O(9Q) C(10') . . . . -126.1(2) no O(9') C(9') O(9Q) C(10Q) . . . . -130.7(3) no O(9') C(9') C(9Q) O(9Q) . . . . 3(2) no O(9') C(9') C(9Q) C(10') . . . . -16(2) no O(9') C(9Q) O(6) C(5A) . . . . -67(2) no O(9') C(9Q) O(6) C(6A) . . . . 11(2) no O(9') C(9Q) O(6) C(6) . . . . 1(2) no O(9') C(9Q) O(6) C(9') . . . . -76(2) no O(9') C(9Q) O(6A) C(6A) . . . . -59(2) no O(9') C(9Q) O(6A) C(6) . . . . -57(2) no O(9') C(9Q) O(6A) C(9') . . . . -89(3) no O(9') C(9Q) O(9Q) C(9') . . . . 16.4(1) no O(9') C(9Q) O(9Q) C(10') . . . . -145.1(1) no O(9') C(9Q) O(9Q) C(10Q) . . . . -152.1(1) no O(9') C(9Q) C(9') O(9Q) . . . . -3(2) no O(9') C(9Q) C(10') O(9Q) . . . . 7(3) no O(9') C(9Q) C(10') C(10Q) . . . . 40(10) no O(9') C(9Q) C(10') C(11') . . . . 41(2) no O(9') C(10') O(9Q) C(9') . . . . 19(9) no O(9') C(10') O(9Q) C(9Q) . . . . 27.3(1) no O(9') C(10') O(9Q) C(10Q) . . . . -170.0(1) no O(9') C(10') C(9Q) O(9Q) . . . . -7(3) no O(9') C(10') C(9Q) C(9') . . . . 21(2) no O(9') C(10') C(10Q) O(9Q) . . . . 2(3) no O(9') C(10') C(10Q) C(11') . . . . -173.0103 no O(9') C(10') C(10Q) C(11Q) . . . . -65.1(2) no O(9') C(10') C(11') O(11') . . . . 75(1) no O(9') C(10') C(11') O(11Q) . . . . 30(2) no O(9') C(10') C(11') C(10Q) . . . . 7.0654 no O(9') C(10') C(11') C(11Q) . . . . -60(4) no O(9') C(10Q) O(9Q) C(9') . . . . 25.5(1) no O(9') C(10Q) O(9Q) C(9Q) . . . . 32.3(1) no O(9') C(10Q) O(9Q) C(10') . . . . 14.4(2) no O(9') C(10Q) C(10') O(9Q) . . . . -2(3) no O(9') C(10Q) C(10') C(9Q) . . . . -27(6) no O(9') C(10Q) C(10') C(11') . . . . 173.0103 no O(9') C(10Q) C(11') O(11') . . . . 75(5) no O(9') C(10Q) C(11') O(11Q) . . . . 29(7) no O(9') C(10Q) C(11') C(10') . . . . -172.7278 no O(9') C(10Q) C(11') C(11Q) . . . . -59(7) no O(9') C(10Q) C(11Q) O(11Q) . . . . 81(4) no O(9') C(10Q) C(11Q) C(11') . . . . 134(6) no O(9Q) O(9') C(9') C(9Q) . . . . -33.0(2) no O(9Q) O(9') C(9Q) C(9') . . . . 163.7(1) no O(9Q) O(9') C(9Q) C(10') . . . . -30.1(1) no O(9Q) O(9') C(10') C(9Q) . . . . 147.8(1) no O(9Q) O(9') C(10') C(10Q) . . . . -10.5(1) no O(9Q) O(9') C(10') C(11') . . . . -10.7(1) no O(9Q) O(9') C(10Q) C(10') . . . . 164.5(2) no O(9Q) O(9') C(10Q) C(11') . . . . -15.9(2) no O(9Q) O(9') C(10Q) C(11Q) . . . . -40.2(2) no O(9Q) C(9') O(6) C(5A) . . . . -121(2) no O(9Q) C(9') O(6) C(6A) . . . . -58(2) no O(9Q) C(9') O(6) C(6) . . . . -67(1) no O(9Q) C(9') O(6) C(9Q) . . . . 52(2) no O(9Q) C(9') O(6A) C(6A) . . . . -102(2) no O(9Q) C(9') O(6A) C(6) . . . . -100(1) no O(9Q) C(9') O(6A) C(9Q) . . . . 51(2) no O(9Q) C(9') O(9') C(9Q) . . . . 33.0(2) no O(9Q) C(9') O(9') C(10') . . . . 48.3(2) no O(9Q) C(9') O(9') C(10Q) . . . . 42.3(2) no O(9Q) C(9') C(9Q) C(10') . . . . -19(2) no O(9Q) C(9Q) O(6) C(5A) . . . . -75(2) no O(9Q) C(9Q) O(6) C(6A) . . . . 3(3) no O(9Q) C(9Q) O(6) C(6) . . . . -7(2) no O(9Q) C(9Q) O(6) C(9') . . . . -84(2) no O(9Q) C(9Q) O(6A) C(6A) . . . . -69(2) no O(9Q) C(9Q) O(6A) C(6) . . . . -68(2) no O(9Q) C(9Q) O(6A) C(9') . . . . -99(3) no O(9Q) C(9Q) O(9') C(9') . . . . -163.7(1) no O(9Q) C(9Q) O(9') C(10') . . . . 30.1(1) no O(9Q) C(9Q) O(9') C(10Q) . . . . 23.1(1) no O(9Q) C(9Q) C(10') C(10Q) . . . . 32(10) no O(9Q) C(9Q) C(10') C(11') . . . . 34(3) no O(9Q) C(10') O(9') C(9') . . . . -155.9(1) no O(9Q) C(10') O(9') C(9Q) . . . . -147.8(1) no O(9Q) C(10') O(9') C(10Q) . . . . 10.5(1) no O(9Q) C(10') C(9Q) C(9') . . . . 28(3) no O(9Q) C(10') C(10Q) C(11') . . . . -174.9747 no O(9Q) C(10') C(10Q) C(11Q) . . . . -67.0(1) no O(9Q) C(10') C(11') O(11') . . . . 73(2) no O(9Q) C(10') C(11') O(11Q) . . . . 28(3) no O(9Q) C(10') C(11') C(10Q) . . . . 5.0494 no O(9Q) C(10') C(11') C(11Q) . . . . -62(4) no O(9Q) C(10Q) O(9') C(9') . . . . -147.5(2) no O(9Q) C(10Q) O(9') C(9Q) . . . . -142.4(2) no O(9Q) C(10Q) O(9') C(10') . . . . -164.5(2) no O(9Q) C(10Q) C(10') C(9Q) . . . . -25(8) no O(9Q) C(10Q) C(10') C(11') . . . . 174.9747 no O(9Q) C(10Q) C(11') O(11') . . . . 73(5) no O(9Q) C(10Q) C(11') O(11Q) . . . . 27(7) no O(9Q) C(10Q) C(11') C(10') . . . . -174.8128 no O(9Q) C(10Q) C(11') C(11Q) . . . . -61(7) no O(9Q) C(10Q) C(11Q) O(11Q) . . . . 77(4) no O(9Q) C(10Q) C(11Q) C(11') . . . . 130(7) no O(11) C(11) C(1) C(2) . . . . -59.0(5) no O(11) C(11) C(1) C(10) . . . . 175.5(4) no O(11) C(11) C(7) C(6A) . . . . -1(1) no O(11) C(11) C(7) C(6) . . . . 6.1(6) no O(11) C(11) C(7) C(8) . . . . 173.6(5) no O(11) C(13') O(14') C(14') . . . . 179.8(4) no O(11') O(11Q) C(11') C(10') . . . . 69(2) no O(11') O(11Q) C(11') C(10Q) . . . . 70(4) no O(11') O(11Q) C(11') C(11Q) . . . . -176(5) no O(11') O(11Q) C(11Q) C(10Q) . . . . 29(3) no O(11') O(11Q) C(11Q) C(11') . . . . 4(4) no O(11') C(11') O(11Q) C(11Q) . . . . 176(5) no O(11') C(11') O(11Q) C(12') . . . . 47.3(8) no O(11') C(11') C(10') C(9Q) . . . . 46(3) no O(11') C(11') C(10') C(10Q) . . . . 67.7040 no O(11') C(11') C(10Q) C(10') . . . . -112.5956 no O(11') C(11') C(10Q) C(11Q) . . . . 134(5) no O(11') C(11') C(11Q) O(11Q) . . . . -3(4) no O(11') C(11') C(11Q) C(10Q) . . . . -131(6) no O(11') C(12') O(11Q) C(11') . . . . -48(1) no O(11') C(12') O(11Q) C(11Q) . . . . -75(2) no O(11Q) O(11') C(11') C(10') . . . . -135(2) no O(11Q) O(11') C(11') C(10Q) . . . . -134(3) no O(11Q) O(11') C(11') C(11Q) . . . . 4(5) no O(11Q) C(11') O(11') C(12') . . . . -57(1) no O(11Q) C(11') C(10') C(9Q) . . . . 1(3) no O(11Q) C(11') C(10') C(10Q) . . . . 22.5790 no O(11Q) C(11') C(10Q) C(10') . . . . -157.8063 no O(11Q) C(11') C(10Q) C(11Q) . . . . 89(6) no O(11Q) C(11') C(11Q) C(10Q) . . . . -128(4) no O(11Q) C(11Q) C(10Q) C(10') . . . . 133.0(1) no O(11Q) C(11Q) C(10Q) C(11') . . . . -53(4) no O(11Q) C(11Q) C(11') C(10') . . . . 129(2) no O(11Q) C(11Q) C(11') C(10Q) . . . . 128(4) no O(11Q) C(12') O(11') C(11') . . . . 58(2) no O(13') C(13') O(11) C(11) . . . . 3.4(7) no O(13') C(13') O(14') C(14') . . . . 0.6(8) no O(14') C(13') O(11) C(11) . . . . -175.7(4) no C(1) C(2) O(2) C(1') . . . . -170.1(4) no C(1) C(2) C(3) C(4) . . . . 102.0(6) no C(1) C(10) C(9) C(8) . . . . 25.5(7) no C(1) C(11) O(11) C(13') . . . . -158.0(4) no C(1) C(11) C(7) C(6A) . . . . -123(1) no C(1) C(11) C(7) C(6) . . . . -115.8(5) no C(1) C(11) C(7) C(8) . . . . 51.7(6) no C(1') O(2) C(2) C(3) . . . . 68.2(5) no C(1') C(2') C(3') C(4') . . . . 177.9(5) no C(1') C(2') C(7') C(6') . . . . -177.1(4) no C(2) O(2) C(1') C(2') . . . . 173.0(5) no C(2) C(1) C(10) C(9) . . . . -104.5(5) no C(2) C(1) C(11) C(7) . . . . 65.7(5) no C(2) C(3) C(4) C(5) . . . . -30.8(8) no C(2) C(3) C(4) C(5A) . . . . -76(2) no C(2') C(3') C(4') C(5') . . . . -0.9(9) no C(2') C(7') C(6') C(5') . . . . -0.8(7) no C(3) C(2) C(1) C(10) . . . . 53.2(5) no C(3) C(2) C(1) C(11) . . . . -69.3(5) no C(3) C(4) C(5) C(5A) . . . . -122(1) no C(3) C(4) C(5) C(6A) . . . . -78.7(8) no C(3) C(4) C(5) C(6) . . . . -72.3(7) no C(3) C(4) C(5A) C(5) . . . . 85(2) no C(3) C(4) C(5A) C(6A) . . . . 8(3) no C(3) C(4) C(5A) C(6) . . . . 23(3) no C(3') C(2') C(7') C(6') . . . . 1.2(7) no C(3') C(4') C(5') C(6') . . . . 1.3(8) no C(4) C(5) C(5A) C(6A) . . . . 127(1) no C(4) C(5) C(5A) C(6) . . . . 127.8(8) no C(4) C(5) C(6A) C(5A) . . . . -52(1) no C(4) C(5) C(6A) C(6) . . . . 132(5) no C(4) C(5) C(6A) C(7) . . . . 64(1) no C(4) C(5) C(6) C(5A) . . . . -54(1) no C(4) C(5) C(6) C(6A) . . . . -51(5) no C(4) C(5) C(6) C(7) . . . . 51.7(7) no C(4) C(5A) O(6) C(6A) . . . . 87(3) no C(4) C(5A) O(6) C(6) . . . . 92(2) no C(4) C(5A) O(6) C(9') . . . . -158(2) no C(4) C(5A) O(6) C(9Q) . . . . -163(2) no C(4) C(5A) C(5) C(6A) . . . . -127(1) no C(4) C(5A) C(5) C(6) . . . . -127.8(8) no C(4) C(5A) C(6A) C(5) . . . . 65(2) no C(4) C(5A) C(6A) C(6) . . . . 68(4) no C(4) C(5A) C(6A) C(7) . . . . -5(3) no C(4) C(5A) C(6) C(5) . . . . 58(1) no C(4) C(5A) C(6) C(6A) . . . . -120(4) no C(4) C(5A) C(6) C(7) . . . . -34(2) no C(4') C(3') C(2') C(7') . . . . -0.4(9) no C(4') C(5') O(5') C(8') . . . . -9.0(7) no C(4') C(5') C(6') C(7') . . . . -0.5(7) no C(5) C(4) C(5A) C(6A) . . . . -76(2) no C(5) C(4) C(5A) C(6) . . . . -62(2) no C(5) C(5A) O(6) C(6A) . . . . -21(2) no C(5) C(5A) O(6) C(6) . . . . -15(2) no C(5) C(5A) O(6) C(9') . . . . 94(2) no C(5) C(5A) O(6) C(9Q) . . . . 90(2) no C(5) C(5A) C(6A) C(6) . . . . 2(4) no C(5) C(5A) C(6A) C(7) . . . . -71(2) no C(5) C(5A) C(6) C(6A) . . . . -177(4) no C(5) C(5A) C(6) C(7) . . . . -91(1) no C(5) C(6A) O(6) C(5A) . . . . 9.0(9) no C(5) C(6A) O(6) C(6) . . . . -19(8) no C(5) C(6A) O(6) C(9') . . . . -81(2) no C(5) C(6A) O(6) C(9Q) . . . . -113(2) no C(5) C(6A) O(6A) C(6) . . . . -79.0(2) no C(5) C(6A) O(6A) C(9') . . . . -41(3) no C(5) C(6A) O(6A) C(9Q) . . . . -55(3) no C(5) C(6A) C(5A) C(6) . . . . -2(4) no C(5) C(6A) C(6) C(5A) . . . . 2(3) no C(5) C(6A) C(6) C(7) . . . . -113(4) no C(5) C(6A) C(7) C(6) . . . . 32(4) no C(5) C(6A) C(7) C(8) . . . . -114.6(9) no C(5) C(6A) C(7) C(11) . . . . 60(2) no C(5) C(6) O(6) C(5A) . . . . 8.1(9) no C(5) C(6) O(6) C(6A) . . . . 157(9) no C(5) C(6) O(6) C(9') . . . . -81.1(7) no C(5) C(6) O(6) C(9Q) . . . . -111(1) no C(5) C(6) O(6A) C(6A) . . . . 92.8(2) no C(5) C(6) O(6A) C(9') . . . . -49(1) no C(5) C(6) O(6A) C(9Q) . . . . -63(2) no C(5) C(6) C(5A) C(6A) . . . . 177(4) no C(5) C(6) C(6A) C(5A) . . . . -2(3) no C(5) C(6) C(6A) C(7) . . . . 113(4) no C(5) C(6) C(7) C(6A) . . . . -138(5) no C(5) C(6) C(7) C(8) . . . . -99.8(7) no C(5) C(6) C(7) C(11) . . . . 66.0(7) no C(5A) O(6) O(6A) C(6A) . . . . 8(3) no C(5A) O(6) O(6A) C(6) . . . . 12(3) no C(5A) O(6) O(6A) C(9') . . . . 126(3) no C(5A) O(6) O(6A) C(9Q) . . . . 133(3) no C(5A) O(6) C(6A) C(6) . . . . 28(8) no C(5A) O(6) C(6A) C(7) . . . . -107(2) no C(5A) O(6) C(6) C(6A) . . . . -149(9) no C(5A) O(6) C(6) C(7) . . . . -112.8(9) no C(5A) O(6) C(9') C(9Q) . . . . -173(2) no C(5A) O(6) C(9Q) C(9') . . . . 9(3) no C(5A) O(6) C(9Q) C(10') . . . . -124(1) no C(5A) C(4) C(5) C(6A) . . . . 44(1) no C(5A) C(4) C(5) C(6) . . . . 50(1) no C(5A) C(5) C(6A) C(6) . . . . -176(5) no C(5A) C(5) C(6A) C(7) . . . . 117(2) no C(5A) C(5) C(6) C(6A) . . . . 4(5) no C(5A) C(5) C(6) C(7) . . . . 106(1) no C(5A) C(6A) O(6) C(6) . . . . -28(8) no C(5A) C(6A) O(6) C(9') . . . . -90(1) no C(5A) C(6A) O(6) C(9Q) . . . . -122(1) no C(5A) C(6A) O(6A) C(6) . . . . -91.4(2) no C(5A) C(6A) O(6A) C(9') . . . . -54(2) no C(5A) C(6A) O(6A) C(9Q) . . . . -67(2) no C(5A) C(6A) C(5) C(6) . . . . 176(5) no C(5A) C(6A) C(6) C(7) . . . . -115.2(9) no C(5A) C(6A) C(7) C(6) . . . . 63(4) no C(5A) C(6A) C(7) C(8) . . . . -83(2) no C(5A) C(6A) C(7) C(11) . . . . 91(2) no C(5A) C(6) O(6) C(6A) . . . . 149(9) no C(5A) C(6) O(6) C(9') . . . . -89.2(9) no C(5A) C(6) O(6) C(9Q) . . . . -119(1) no C(5A) C(6) O(6A) C(6A) . . . . 84.3(2) no C(5A) C(6) O(6A) C(9') . . . . -58(1) no C(5A) C(6) O(6A) C(9Q) . . . . -72(1) no C(5A) C(6) C(5) C(6A) . . . . -4(5) no C(5A) C(6) C(6A) C(7) . . . . 115.2(9) no C(5A) C(6) C(7) C(6A) . . . . -96(5) no C(5A) C(6) C(7) C(8) . . . . -58(1) no C(5A) C(6) C(7) C(11) . . . . 108(1) no C(6') C(5') O(5') C(8') . . . . 170.4(5) no C(6A) O(6) O(6A) C(6) . . . . 4(1) no C(6A) O(6) O(6A) C(9') . . . . 118(1) no C(6A) O(6) O(6A) C(9Q) . . . . 125(1) no C(6A) O(6) C(5A) C(6) . . . . -5(1) no C(6A) O(6) C(6) C(7) . . . . 36(9) no C(6A) O(6) C(9') C(9Q) . . . . -110(2) no C(6A) O(6) C(9Q) C(9') . . . . 87(2) no C(6A) O(6) C(9Q) C(10') . . . . -46(2) no C(6A) O(6A) O(6) C(6) . . . . -4(1) no C(6A) O(6A) O(6) C(9') . . . . -118(1) no C(6A) O(6A) O(6) C(9Q) . . . . -125(1) no C(6A) O(6A) C(6) C(7) . . . . -32.5(2) no C(6A) O(6A) C(9') C(9Q) . . . . -152(2) no C(6A) O(6A) C(9Q) C(9') . . . . 30(3) no C(6A) O(6A) C(9Q) C(10') . . . . -108(2) no C(6A) C(5) C(5A) C(6) . . . . 0.6(9) no C(6A) C(5) C(6) C(7) . . . . 102(5) no C(6A) C(5A) O(6) C(6) . . . . 5(1) no C(6A) C(5A) O(6) C(9') . . . . 115(1) no C(6A) C(5A) O(6) C(9Q) . . . . 110(2) no C(6A) C(5A) C(5) C(6) . . . . -0.6(9) no C(6A) C(5A) C(6) C(7) . . . . 86(3) no C(6A) C(6) O(6) C(9') . . . . 122(9) no C(6A) C(6) O(6) C(9Q) . . . . 92(9) no C(6A) C(6) O(6A) C(9') . . . . -142.3(2) no C(6A) C(6) O(6A) C(9Q) . . . . -156.2(2) no C(6A) C(6) C(7) C(8) . . . . 38(5) no C(6A) C(6) C(7) C(11) . . . . -156(5) no C(6A) C(7) C(8) C(9) . . . . 176.1(8) no C(6) O(6) O(6A) C(9') . . . . 114.1(6) no C(6) O(6) O(6A) C(9Q) . . . . 122(1) no C(6) O(6) C(6A) C(7) . . . . -135.8(1) no C(6) O(6) C(9') C(9Q) . . . . -118(2) no C(6) O(6) C(9Q) C(9') . . . . 76(2) no C(6) O(6) C(9Q) C(10') . . . . -57(2) no C(6) O(6A) O(6) C(9') . . . . -114.1(6) no C(6) O(6A) O(6) C(9Q) . . . . -122(1) no C(6) O(6A) C(6A) C(7) . . . . 145.4(2) no C(6) O(6A) C(9') C(9Q) . . . . -151(2) no C(6) O(6A) C(9Q) C(9') . . . . 32(2) no C(6) O(6A) C(9Q) C(10') . . . . -107(1) no C(6) C(5) C(6A) C(7) . . . . -67(4) no C(6) C(5A) O(6) C(9') . . . . 109.2(6) no C(6) C(5A) O(6) C(9Q) . . . . 105(1) no C(6) C(5A) C(6A) C(7) . . . . -73(3) no C(6) C(6A) O(6) C(9') . . . . -61(9) no C(6) C(6A) O(6) C(9Q) . . . . -94(9) no C(6) C(6A) O(6A) C(9') . . . . 37.7(2) no C(6) C(6A) O(6A) C(9Q) . . . . 24.3(2) no C(6) C(6A) C(7) C(8) . . . . -147(4) no C(6) C(6A) C(7) C(11) . . . . 28(5) no C(6) C(7) C(8) C(9) . . . . 166.6(5) no C(7) C(6A) O(6) C(9') . . . . 163(1) no C(7) C(6A) O(6) C(9Q) . . . . 130(2) no C(7) C(6A) O(6A) C(9') . . . . -177(1) no C(7) C(6A) O(6A) C(9Q) . . . . 170(2) no C(7) C(6) O(6) C(9') . . . . 158.0(5) no C(7) C(6) O(6) C(9Q) . . . . 128(1) no C(7) C(6) O(6A) C(9') . . . . -174.7(6) no C(7) C(6) O(6A) C(9Q) . . . . 171(1) no C(7) C(8) C(9) C(10) . . . . -39.1(7) no C(7) C(11) O(11) C(13') . . . . 78.6(5) no C(7) C(11) C(1) C(10) . . . . -59.9(5) no C(9) C(8) C(7) C(11) . . . . 0.6(8) no C(9) C(10) C(1) C(11) . . . . 20.7(6) no C(9') O(6) O(6A) C(9Q) . . . . 7(1) no C(9') O(6) C(9Q) C(10') . . . . -133(3) no C(9') O(6A) O(6) C(9Q) . . . . -7(1) no C(9') O(6A) C(9Q) C(10') . . . . -138(3) no C(9') O(9') O(9Q) C(9Q) . . . . 20.9(1) no C(9') O(9') O(9Q) C(10') . . . . 61.6(3) no C(9') O(9') O(9Q) C(10Q) . . . . 68.1(3) no C(9') O(9') C(9Q) C(10') . . . . 166(2) no C(9') O(9') C(10') C(9Q) . . . . -8.1(9) no C(9') O(9') C(10') C(10Q) . . . . -166(6) no C(9') O(9') C(10') C(11') . . . . -166.7(9) no C(9') O(9') C(10Q) C(10') . . . . 17(7) no C(9') O(9') C(10Q) C(11') . . . . -163(4) no C(9') O(9') C(10Q) C(11Q) . . . . 172(2) no C(9') O(9Q) O(9') C(9Q) . . . . -20.9(1) no C(9') O(9Q) O(9') C(10') . . . . -61.6(3) no C(9') O(9Q) O(9') C(10Q) . . . . -68.1(3) no C(9') O(9Q) C(9Q) C(10') . . . . 161(2) no C(9') O(9Q) C(10') C(9Q) . . . . -8(1) no C(9') O(9Q) C(10') C(10Q) . . . . -171(6) no C(9') O(9Q) C(10') C(11') . . . . -171(2) no C(9') O(9Q) C(10Q) C(10') . . . . 11(7) no C(9') O(9Q) C(10Q) C(11') . . . . -169(4) no C(9') O(9Q) C(10Q) C(11Q) . . . . 167(3) no C(9') C(9Q) O(9') C(10') . . . . -166(2) no C(9') C(9Q) O(9') C(10Q) . . . . -173(2) no C(9') C(9Q) O(9Q) C(10') . . . . -161(2) no C(9') C(9Q) O(9Q) C(10Q) . . . . -169(3) no C(9') C(9Q) C(10') C(10Q) . . . . 60.6(1) no C(9') C(9Q) C(10') C(11') . . . . 62(4) no C(9Q) O(9') O(9Q) C(10') . . . . 40.7(1) no C(9Q) O(9') O(9Q) C(10Q) . . . . 47.2(2) no C(9Q) O(9') C(10') C(10Q) . . . . -158(6) no C(9Q) O(9') C(10') C(11') . . . . -159(1) no C(9Q) O(9') C(10Q) C(10') . . . . 22(6) no C(9Q) O(9') C(10Q) C(11') . . . . -158(5) no C(9Q) O(9') C(10Q) C(11Q) . . . . 177(3) no C(9Q) O(9Q) O(9') C(10') . . . . -40.7(1) no C(9Q) O(9Q) O(9') C(10Q) . . . . -47.2(2) no C(9Q) O(9Q) C(10') C(10Q) . . . . -163(6) no C(9Q) O(9Q) C(10') C(11') . . . . -163(2) no C(9Q) O(9Q) C(10Q) C(10') . . . . 18(6) no C(9Q) O(9Q) C(10Q) C(11') . . . . -162(5) no C(9Q) O(9Q) C(10Q) C(11Q) . . . . 174(3) no C(9Q) C(9') O(9') C(10') . . . . 15(2) no C(9Q) C(9') O(9') C(10Q) . . . . 9(3) no C(9Q) C(9') O(9Q) C(10') . . . . 19(2) no C(9Q) C(9') O(9Q) C(10Q) . . . . 15(4) no C(9Q) C(10') O(9') C(10Q) . . . . 158(6) no C(9Q) C(10') O(9Q) C(10Q) . . . . 163(6) no C(9Q) C(10') C(10Q) C(11') . . . . 159.5374 no C(9Q) C(10') C(10Q) C(11Q) . . . . -92.5(2) no C(9Q) C(10') C(11') C(10Q) . . . . -21.4453 no C(9Q) C(10') C(11') C(11Q) . . . . -89(4) no C(10') O(9') O(9Q) C(10Q) . . . . 6(8) no C(10') O(9') C(10Q) C(11') . . . . 179.6(1) no C(10') O(9') C(10Q) C(11Q) . . . . 155(8) no C(10') O(9Q) O(9') C(10Q) . . . . -6(8) no C(10') O(9Q) C(10Q) C(11') . . . . 179.7(1) no C(10') O(9Q) C(10Q) C(11Q) . . . . 156(8) no C(10') C(9Q) O(9') C(10Q) . . . . -7(2) no C(10') C(9Q) O(9Q) C(10Q) . . . . -7(2) no C(10') C(10Q) C(11') C(11Q) . . . . 113.5054 no C(10') C(10Q) C(11Q) C(11') . . . . -173.8(2) no C(10') C(11') O(11') C(12') . . . . 168(1) no C(10') C(11') O(11Q) C(11Q) . . . . -115(5) no C(10') C(11') O(11Q) C(12') . . . . 117(2) no C(10') C(11') C(10Q) C(11Q) . . . . -113.5054 no C(10') C(11') C(11Q) C(10Q) . . . . 1(3) no C(10Q) O(9') C(10') C(11') . . . . 0(6) no C(10Q) O(9Q) C(10') C(11') . . . . 0(5) no C(10Q) C(10') C(11') C(11Q) . . . . -67.1276 no C(10Q) C(11') O(11') C(12') . . . . 169(3) no C(10Q) C(11') O(11Q) C(11Q) . . . . -114(6) no C(10Q) C(11') O(11Q) C(12') . . . . 117(4) no C(10Q) C(11Q) O(11Q) C(11') . . . . 25(2) no C(10Q) C(11Q) O(11Q) C(12') . . . . 86(3) no C(11') O(11') O(11Q) C(11Q) . . . . -2(2) no C(11') O(11') O(11Q) C(12') . . . . -125(1) no C(11') O(11Q) O(11') C(12') . . . . 125(1) no C(11') C(10') C(10Q) C(11Q) . . . . 107.9410 no C(11') C(11Q) O(11Q) C(12') . . . . 61(5) no C(11Q) O(11Q) O(11') C(12') . . . . 123(2) no C(11Q) C(11') O(11') C(12') . . . . -53(5) no C(11Q) C(11') O(11Q) C(12') . . . . -129(4) no #--------------------------------------------------------------------------- #===END