# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1700 data_CRYSTALS_cif _audit_creation_date 99-01-13 _audit_creation_method CRYSTALS _publ_contact_author ; Pr. L.G. Hubert-Pfalzgraf, Universite Lyon1, LESI, batiment 731, 43 boulevard du 11 novembre 1918, 69622 Villeurbanne cedex, France ; _publ_contact_author_phone ' 43 04 72 43 15 70 ' _publ_contact_author_fax ' 43 04 72 43 15 68 ' _publ_contact_author_email ' hubert@cismsun.univ-lyon1.fr ' _publ_requested_journal ' Dalton Trans.' _publ_requested_coeditor_name ' ? ' _publ_contact_letter ; ; _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _publ_section_title ; ? ; loop_ _publ_author_name _publ_author_address ; Pajot-Miele, N. ; LESI, batiment 731, 43 boulevard du 11 novembre 1918, Universite Lyon1 69622 Villeurbanne cedex, France ; Hubert-Pfalzgraf, L. G. ; LESI, batiment 731, 43 boulevard du 11 novembre 1918, Universite Lyon1 69622 Villeurbanne cedex, France ; Vaissermann J. ; CIM2, case 42, 4 place Jussieu, Universite P. et M. Curie 75252 Paris cedex 05 _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; Carruthers, J.R. and Watkin, D.J. (1979), (Chebychev Weighting) Acta Cryst, A35, 698-699 Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Watkin, D.J., Prout, C.K. Carruthers, R.J. & Betteridge, P. (1996) CRYSTALS Issue 10. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; _computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)' _computing_cell_refinement 'CAD-4 software (Enraf-Nonius, 1989)' _computing_data_reduction ; RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994) ; _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin, Prout & Pearce, 1996) ; _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _chemical_melting_point ? _diffrn_radiation_monochromator ' graphite' _diffrn_measurement_device ' Enraf-nonius CAD4 ' _refine_ls_matrix_type ' full' _refine_ls_weighting_scheme ; Chebychev polynomial (Carruthers & Watkin, 1979) ; _atom_sites_solution_primary 'Direct_Methods' _atom_sites_solution_hydrogens 'none' _chemical_name_systematic ; ? ; _cell_length_a 24.484(4) _cell_angle_alpha 90 _cell_length_b 26.086(4) _cell_angle_beta 101.44(1) _cell_length_c 23.553(3) _cell_angle_gamma 90 _cell_volume 14744(4) _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'C 1 2/c 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x+1/2,y+1/2,z' '-x+1/2,-y+1/2,-z' '-x,y,-z+1/2' 'x,-y,z+1/2' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'Y ' -2.9510 3.5420 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International_Tables_Vol_IV_Table_2.2B' 'Na ' 0.0300 0.0250 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240 0.6760 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C108 H188 Y9 Na1 O64 ' _chemical_formula_moiety ' C96 H152 O58 Y9 -, C12 H36 O6 Na + ' _chemical_compound_source ; ? ; _chemical_formula_weight 3354 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.9 _cell_measurement_theta_max 12.1 _cell_measurement_temperature 293K _cell_formula_units_Z 4 _exptl_crystal_description ' needle ' _exptl_crystal_colour ' colourless ' _exptl_crystal_size_min 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_max 0.7 _exptl_crystal_density_diffrn 1.50 _exptl_crystal_density_meas ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu 3.61 _exptl_absorpt_correction_type EMPIRICAL _exptl_absorpt_process_details '\y scan' _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_interval_time 3600 _diffrn_standards_number 2 _diffrn_standards_decay_% 15.76 _diffrn_ambient_temperature 293K _diffrn_reflns_number 13602 _reflns_number_total 12945 _diffrn_reflns_av_R_equivalents 0.03 _reflns_number_observed 3688 _diffrn_reflns_theta_min 1 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min -29 _reflns_limit_h_max 28 _reflns_limit_k_min 0 _reflns_limit_k_max 30 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.76 _refine_diff_density_max 2.90 _refine_ls_number_reflns 3688 _refine_ls_number_parameters 585 _refine_ls_R_factor_obs 0.0837 _refine_ls_wR_factor_obs 0.0919 _refine_ls_goodness_of_fit_obs 1.0801 _refine_ls_shift/esd_max 0.543989 _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method 2\q/\w loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Y1 0.08415(8) 0.34835(8) 0.70299(9) 0.0353 1.0000 Uani NA1 0.0000 0.2266(4) 0.2500 0.0404 1.0000 Uani O1 0.0000 0.3569(7) 0.7500 0.0318 1.0000 Uani Y2 -0.06400(8) 0.34773(8) 0.65074(9) 0.0340 1.0000 Uani O2 0.0000 0.1337(7) 0.7500 0.0343 1.0000 Uani Y3 0.01922(8) 0.14442(8) 0.64801(9) 0.0357 1.0000 Uani O3 0.0126(5) 0.2948(5) 0.6658(6) 0.0315 1.0000 Uani Y4 0.10345(8) 0.14350(8) 0.78982(9) 0.0355 1.0000 Uani O4 -0.0849(5) 0.2945(5) 0.7197(6) 0.0303 1.0000 Uani Y5 0.0000 0.2463(1) 0.7500 0.0260 1.0000 Uani O5 -0.0488(5) 0.1978(5) 0.6691(6) 0.0300 1.0000 Uani O6 0.0712(5) 0.1979(4) 0.7150(6) 0.0254 1.0000 Uani O11 0.1042(7) 0.3667(6) 0.6129(7) 0.0455 1.0000 Uani C11 0.140(1) 0.349(1) 0.589(1) 0.0489 1.0000 Uani O12 0.1328(6) 0.2789(5) 0.6789(7) 0.0409 1.0000 Uani C12 0.174(1) 0.304(1) 0.603(1) 0.0624 1.0000 Uani C13 0.164(1) 0.2734(9) 0.646(1) 0.0555 1.0000 Uani O21 -0.0634(8) 0.3790(8) 0.5582(8) 0.0590 1.0000 Uani C21 -0.047(1) 0.419(1) 0.542(1) 0.0402 1.0000 Uani O22 0.0133(6) 0.4065(5) 0.6558(7) 0.0372 1.0000 Uani C22 -0.009(1) 0.455(1) 0.570(1) 0.0670 1.0000 Uani O23 0.0962(6) 0.4059(5) 0.7846(7) 0.0414 1.0000 Uani C23 0.018(1) 0.4453(9) 0.624(1) 0.0456 1.0000 Uani O24 0.1752(7) 0.3760(7) 0.7220(8) 0.0540 1.0000 Uani C24 0.1288(9) 0.4441(8) 0.796(1) 0.0323 1.0000 Uani O25 -0.1571(7) 0.3641(6) 0.6097(7) 0.0500 1.0000 Uani C25 0.178(1) 0.4535(9) 0.780(1) 0.0498 1.0000 Uani O26 -0.0946(6) 0.2778(5) 0.5955(6) 0.0392 1.0000 Uani C26 0.199(1) 0.413(1) 0.746(1) 0.0595 1.0000 Uani C27 -0.188(1) 0.343(1) 0.569(1) 0.0472 1.0000 Uani C28 -0.183(1) 0.299(1) 0.539(1) 0.0483 1.0000 Uani C29 -0.138(1) 0.2692(8) 0.553(1) 0.0439 1.0000 Uani O31 0.0243(7) 0.2156(5) 0.5913(7) 0.0448 1.0000 Uani C31 0.046(1) 0.2214(9) 0.548(1) 0.0444 1.0000 Uani O32 0.0948(7) 0.1291(7) 0.6028(8) 0.0468 1.0000 Uani C32 0.083(1) 0.193(1) 0.527(1) 0.0672 1.0000 Uani C33 0.105(1) 0.148(1) 0.557(1) 0.0554 1.0000 Uani O41 0.1591(6) 0.2131(5) 0.8139(7) 0.0393 1.0000 Uani C41 0.210(1) 0.2178(9) 0.842(1) 0.0466 1.0000 Uani O42 0.1713(6) 0.1152(6) 0.8660(8) 0.0519 1.0000 Uani C42 0.241(1) 0.182(1) 0.876(1) 0.0582 1.0000 Uani O43 0.1834(6) 0.1250(6) 0.7501(7) 0.0484 1.0000 Uani C43 0.220(1) 0.134(1) 0.885(1) 0.0530 1.0000 Uani O44 0.0791(6) 0.0868(5) 0.7080(6) 0.0326 1.0000 Uani C44 0.198(1) 0.0832(9) 0.730(1) 0.0474 1.0000 Uani O45 0.0567(6) 0.0876(5) 0.8456(7) 0.0370 1.0000 Uani C45 0.164(1) 0.0424(9) 0.710(1) 0.0579 1.0000 Uani O46 0.0211(8) 0.1162(7) 0.9435(8) 0.0683 1.0000 Uani C46 0.107(1) 0.0483(9) 0.697(1) 0.0526 1.0000 Uani C47 0.074(1) 0.0485(9) 0.878(1) 0.0573 1.0000 Uani C48 0.072(1) 0.039(1) 0.935(1) 0.0661 1.0000 Uani C49 0.049(1) 0.077(1) 0.960(1) 0.063(7) 1.0000 Uiso O111 0.1503(9) 0.3724(9) 0.541(1) 0.101(7) 1.0000 Uiso C112 0.107(2) 0.417(2) 0.521(2) 0.16(2) 1.0000 Uiso C113 0.125(5) 0.439(5) 0.483(6) 0.45(7) 1.0000 Uiso C131 0.199(1) 0.224(1) 0.658(1) 0.09(1) 1.0000 Uiso C141 0.112(1) 0.484(1) 0.836(1) 0.070(8) 1.0000 Uiso O211 -0.062(1) 0.431(1) 0.483(1) 0.118(8) 1.0000 Uiso C212 -0.104(3) 0.395(2) 0.445(3) 0.20(2) 1.0000 Uiso C213 -0.065(5) 0.372(5) 0.412(5) 0.36(5) 1.0000 Uiso C222 -0.252(2) 0.411(1) 0.586(2) 0.10(1) 1.0000 Uiso C223 -0.318(2) 0.413(2) 0.563(2) 0.16(2) 1.0000 Uiso C231 0.065(1) 0.485(1) 0.652(1) 0.070(8) 1.0000 Uiso O261 0.255(1) 0.4231(8) 0.746(1) 0.094(7) 1.0000 Uiso C262 0.282(2) 0.380(1) 0.718(2) 0.11(1) 1.0000 Uiso C263 0.338(3) 0.398(3) 0.729(3) 0.24(3) 1.0000 Uiso O271 -0.2402(9) 0.3639(8) 0.5511(9) 0.092(6) 1.0000 Uiso C291 -0.133(1) 0.217(1) 0.521(1) 0.081(9) 1.0000 Uiso C311 0.023(1) 0.270(1) 0.512(1) 0.069(8) 1.0000 Uiso O331 0.1447(9) 0.1263(8) 0.533(1) 0.095(7) 1.0000 Uiso C332 0.174(2) 0.083(2) 0.562(2) 0.11(1) 1.0000 Uiso C333 0.211(2) 0.065(2) 0.522(2) 0.19(2) 1.0000 Uiso C411 0.235(1) 0.269(1) 0.833(1) 0.082(9) 1.0000 Uiso O431 0.2606(8) 0.1015(7) 0.9144(9) 0.076(5) 1.0000 Uiso C432 0.243(1) 0.047(1) 0.922(2) 0.10(1) 1.0000 Uiso C433 0.259(2) 0.015(2) 0.881(2) 0.14(1) 1.0000 Uiso O441 0.2520(9) 0.0768(7) 0.7276(8) 0.080(6) 1.0000 Uiso C442 0.291(2) 0.119(1) 0.749(2) 0.11(1) 1.0000 Uiso C443 0.348(2) 0.105(2) 0.748(2) 0.16(2) 1.0000 Uiso C461 0.074(1) 0.003(1) 0.663(1) 0.082(9) 1.0000 Uiso C471 0.098(1) 0.007(1) 0.842(1) 0.078(9) 1.0000 Uiso O491 0.056(1) 0.070(1) 1.024(1) 0.118(8) 1.0000 Uiso C492 0.034(2) 0.114(2) 1.061(2) 0.12(1) 1.0000 Uiso C493 -0.012(2) 0.089(2) 1.063(2) 0.15(2) 1.0000 Uiso O100 -0.085(2) 0.249(2) 0.189(2) 0.22(2) 1.0000 Uiso O200 0.084(2) 0.233(2) 0.192(2) 0.28(2) 1.0000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Y1 0.034(1) 0.032(1) 0.042(1) 0.000(1) 0.010(1) -0.003(1) NA1 0.12(1) 0.011(6) 0.10(1) 0.0000 -0.08(1) 0.0000 O1 0.03(1) 0.04(1) 0.04(1) 0.0000 0.008(9) 0.0000 Y2 0.033(1) 0.031(1) 0.039(1) 0.007(1) 0.006(1) 0.005(1) O2 0.02(1) 0.04(1) 0.05(1) 0.0000 -0.010(9) 0.0000 Y3 0.035(1) 0.030(1) 0.044(1) -0.008(1) -0.001(1) 0.002(1) O3 0.019(7) 0.035(7) 0.05(1) -0.005(7) 0.010(7) -0.001(6) Y4 0.032(1) 0.029(1) 0.047(1) -0.003(1) -0.002(1) 0.003(1) O4 0.031(9) 0.031(7) 0.041(9) 0.010(7) 0.001(7) 0.016(6) Y5 0.025(1) 0.024(1) 0.028(2) 0.0000 0.004(1) 0.0000 O5 0.017(7) 0.045(8) 0.040(9) 0.002(7) 0.003(6) 0.011(6) O6 0.025(8) 0.018(6) 0.043(9) 0.011(6) -0.006(6) -0.002(6) O11 0.07(1) 0.06(1) 0.04(1) 0.017(8) 0.037(9) 0.022(9) C11 0.07(2) 0.07(2) 0.05(2) 0.02(2) 0.04(1) 0.00(2) O12 0.043(9) 0.035(8) 0.05(1) -0.002(8) 0.020(9) -0.006(7) C12 0.06(2) 0.07(2) 0.07(2) 0.01(2) 0.02(1) 0.00(1) C13 0.07(2) 0.05(2) 0.05(2) 0.01(1) 0.02(2) 0.01(1) O21 0.07(1) 0.09(1) 0.05(1) 0.03(1) 0.00(1) 0.01(1) C21 0.07(2) 0.13(3) 0.04(2) 0.06(2) 0.00(2) 0.03(2) O22 0.05(1) 0.029(8) 0.06(1) 0.013(7) 0.025(9) -0.010(7) C22 0.07(2) 0.07(2) 0.06(2) -0.01(2) 0.01(2) -0.02(2) O23 0.04(1) 0.039(9) 0.05(1) -0.006(7) 0.001(8) -0.016(7) C23 0.05(1) 0.04(1) 0.05(2) 0.01(1) 0.00(1) -0.01(1) O24 0.05(1) 0.06(1) 0.08(1) -0.02(1) 0.00(1) -0.032(9) C24 0.04(1) 0.02(1) 0.06(2) 0.01(1) 0.02(1) 0.01(1) O25 0.05(1) 0.05(1) 0.04(1) -0.009(8) -0.003(8) 0.005(8) C25 0.04(2) 0.05(1) 0.07(2) -0.00(1) 0.02(1) 0.01(1) O26 0.06(1) 0.049(9) 0.031(9) -0.000(7) -0.024(8) -0.001(8) C26 0.04(2) 0.09(2) 0.10(3) 0.01(2) 0.04(2) -0.01(2) C27 0.04(1) 0.06(2) 0.06(2) 0.01(1) 0.00(1) 0.03(1) C28 0.05(2) 0.06(2) 0.05(2) 0.01(1) 0.02(1) 0.03(1) C29 0.05(2) 0.04(1) 0.04(2) -0.01(1) 0.00(1) -0.01(1) O31 0.09(1) 0.037(9) 0.04(1) -0.008(8) 0.04(1) -0.004(8) C31 0.07(2) 0.05(1) 0.04(2) -0.01(1) 0.03(1) -0.00(1) O32 0.06(1) 0.08(1) 0.05(1) 0.003(9) 0.03(1) 0.028(9) C32 0.07(2) 0.07(2) 0.08(2) 0.01(2) 0.02(2) 0.03(2) C33 0.04(2) 0.12(3) 0.08(2) -0.03(2) 0.04(2) 0.01(2) O41 0.025(8) 0.042(9) 0.06(1) -0.012(8) -0.003(8) 0.006(7) C41 0.05(2) 0.05(1) 0.06(2) -0.00(1) 0.02(1) 0.01(1) O42 0.029(9) 0.06(1) 0.08(1) -0.001(9) -0.006(9) -0.000(8) C42 0.07(2) 0.07(2) 0.04(2) 0.00(1) 0.00(1) 0.00(2) O43 0.035(9) 0.05(1) 0.08(1) -0.025(9) -0.012(8) 0.003(8) C43 0.04(2) 0.08(2) 0.06(2) 0.01(1) -0.01(1) 0.02(1) O44 0.042(9) 0.035(8) 0.05(1) -0.016(7) 0.012(8) 0.016(7) C44 0.04(1) 0.05(2) 0.08(2) -0.03(1) 0.02(1) 0.01(1) O45 0.025(9) 0.033(8) 0.08(1) 0.020(8) -0.015(8) 0.003(6) C45 0.05(2) 0.04(1) 0.10(2) -0.02(2) -0.01(2) 0.01(1) O46 0.08(1) 0.08(1) 0.06(1) 0.03(1) 0.01(1) 0.02(1) C46 0.08(2) 0.04(1) 0.06(2) -0.01(1) 0.02(2) 0.02(1) C47 0.06(2) 0.04(1) 0.10(3) 0.02(2) -0.00(2) 0.01(1) C48 0.10(2) 0.06(2) 0.05(2) 0.00(1) 0.01(2) 0.01(2) _refine_ls_extinction_coef 118.9 _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Y1 . O1 . 2.535(3) yes Y1 . Y2 . 3.592(3) yes Y1 . Y2 5_556 3.576(3) yes Y1 . O3 . 2.27(1) yes Y1 . O4 5_556 2.30(1) yes Y1 . Y5 . 3.670(3) yes Y1 . O11 . 2.32(2) yes Y1 . O12 . 2.30(2) yes Y1 . O22 . 2.40(1) yes Y1 . O23 . 2.41(1) yes Y1 . O24 . 2.30(2) yes O1 . Y2 . 2.554(3) yes O1 . Y2 5_556 2.554(3) yes Y2 . O3 . 2.30(1) yes Y2 . O4 . 2.27(1) yes Y2 . Y5 . 3.670(3) yes Y2 . O21 . 2.33(2) yes Y2 . O22 . 2.42(1) yes Y2 . O23 5_556 2.39(1) yes Y2 . O25 . 2.33(2) yes Y2 . O26 . 2.28(1) yes O2 . Y3 . 2.553(3) yes O2 . Y3 5_556 2.553(3) yes O2 . Y4 . 2.533(3) yes O2 . Y4 5_556 2.533(3) yes Y3 . Y4 . 3.560(3) yes Y3 . Y4 5_556 3.593(3) yes Y3 . Y5 . 3.674(3) yes Y3 . O5 . 2.30(1) yes Y3 . O6 . 2.29(1) yes Y3 . O31 . 2.31(2) yes Y3 . O32 . 2.34(2) yes Y3 . O44 . 2.36(1) yes Y3 . O45 5_556 2.41(1) yes Y3 . O46 5_556 2.31(2) yes O3 . Y5 . 2.42(1) yes Y4 . Y5 . 3.680(3) yes Y4 . O5 5_556 2.29(1) yes Y4 . O6 . 2.28(1) yes Y4 . O41 . 2.27(1) yes Y4 . O42 . 2.31(2) yes Y4 . O43 . 2.38(2) yes Y4 . O44 . 2.41(1) yes Y4 . O45 . 2.40(2) yes O4 . Y5 . 2.41(1) yes Y5 . O5 . 2.40(1) yes Y5 . O5 5_556 2.40(1) yes Y5 . O6 . 2.42(1) yes Y5 . O6 5_556 2.42(1) yes O11 . C11 . 1.22(3) yes C11 . C12 . 1.44(4) yes C11 . O111 . 1.34(3) yes O12 . C13 . 1.20(3) yes C12 . C13 . 1.34(3) yes C13 . C131 . 1.52(4) yes O21 . C21 . 1.21(3) yes C21 . C22 . 1.38(4) yes C21 . O211 . 1.40(3) yes O22 . C23 . 1.28(2) yes C22 . C23 . 1.35(3) yes O23 . C24 . 1.27(2) yes C23 . C231 . 1.57(3) yes O24 . C26 . 1.21(3) yes C24 . C25 . 1.37(3) yes C24 . C141 . 1.51(3) yes O25 . C27 . 1.23(3) yes C25 . C26 . 1.48(4) yes O26 . C29 . 1.32(2) yes C26 . O261 . 1.40(3) yes C27 . C28 . 1.38(3) yes C27 . O271 . 1.37(3) yes C28 . C29 . 1.33(3) yes C29 . C291 . 1.59(4) yes O31 . C31 . 1.24(3) yes C31 . C32 . 1.36(3) yes C31 . C311 . 1.57(4) yes O32 . C33 . 1.25(3) yes C32 . C33 . 1.42(4) yes C33 . O331 . 1.34(3) yes O41 . C41 . 1.30(3) yes C41 . C42 . 1.36(3) yes C41 . C411 . 1.49(4) yes O42 . C43 . 1.28(3) yes C42 . C43 . 1.40(4) yes O43 . C44 . 1.27(3) yes C43 . O431 . 1.39(3) yes O44 . C46 . 1.28(3) yes C44 . C45 . 1.38(3) yes C44 . O441 . 1.34(3) yes O45 . C47 . 1.29(3) yes C45 . C46 . 1.36(3) yes O46 . C49 . 1.26(3) yes C46 . C461 . 1.57(4) yes C47 . C48 . 1.39(4) yes C47 . C471 . 1.56(4) yes C48 . C49 . 1.32(4) yes C49 . O491 . 1.48(3) yes O111 . C112 . 1.58(5) yes C112 . C113 . 1.2(1) yes O211 . C212 . 1.55(6) yes C212 . C213 . 1.5(1) yes C222 . C223 . 1.59(6) yes C222 . O271 . 1.55(4) yes O261 . C262 . 1.52(4) yes C262 . C263 . 1.41(8) yes O331 . C332 . 1.44(4) yes C332 . C333 . 1.52(6) yes O431 . C432 . 1.50(4) yes C432 . C433 . 1.41(5) yes O441 . C442 . 1.48(4) yes C442 . C443 . 1.44(6) yes O491 . C492 . 1.61(4) yes C492 . C493 . 1.32(5) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . Y1 . Y2 . 45.33(6) no O1 . Y1 . Y2 5_556 45.59(6) no Y2 . Y1 . Y2 5_556 90.41(6) no O1 . Y1 . O3 . 65.9(5) no Y2 . Y1 . O3 . 38.5(3) no Y2 5_556 Y1 . O3 . 97.2(4) no O1 . Y1 . O4 5_556 65.6(5) no Y2 . Y1 . O4 5_556 96.8(3) no Y2 5_556 Y1 . O4 5_556 38.2(3) no O3 . Y1 . O4 5_556 79.3(5) no O1 . Y1 . Y5 . 51.6(4) no Y2 . Y1 . Y5 . 60.71(5) no Y2 5_556 Y1 . Y5 . 60.85(5) no O3 . Y1 . Y5 . 40.1(4) no O4 5_556 Y1 . Y5 . 40.0(3) no O1 . Y1 . O11 . 136.0(4) no Y2 . Y1 . O11 . 94.0(4) no Y2 5_556 Y1 . O11 . 167.5(4) no O3 . Y1 . O11 . 93.5(6) no O4 5_556 Y1 . O11 . 151.8(5) no O1 . Y1 . O12 . 133.1(6) no Y2 . Y1 . O12 . 116.7(4) no Y2 5_556 Y1 . O12 . 114.3(4) no O3 . Y1 . O12 . 79.5(5) no O4 5_556 Y1 . O12 . 77.9(5) no O1 . Y1 . O22 . 64.6(4) no Y2 . Y1 . O22 . 42.0(3) no Y2 5_556 Y1 . O22 . 102.9(4) no O3 . Y1 . O22 . 77.2(4) no O4 5_556 Y1 . O22 . 130.1(5) no O1 . Y1 . O23 . 65.1(4) no Y2 . Y1 . O23 . 103.4(4) no Y2 5_556 Y1 . O23 . 41.7(3) no O3 . Y1 . O23 . 130.8(5) no O4 5_556 Y1 . O23 . 76.6(4) no O1 . Y1 . O24 . 136.7(5) no Y2 . Y1 . O24 . 160.3(5) no Y2 5_556 Y1 . O24 . 97.3(5) no O3 . Y1 . O24 . 155.4(5) no O4 5_556 Y1 . O24 . 100.5(6) no Y5 . Y1 . O11 . 131.2(4) no Y5 . Y1 . O12 . 81.5(4) no O11 . Y1 . O12 . 73.9(6) no Y5 . Y1 . O22 . 101.6(3) no O11 . Y1 . O22 . 73.2(5) no O12 . Y1 . O22 . 138.1(6) no Y5 . Y1 . O23 . 101.5(4) no O11 . Y1 . O23 . 125.9(5) no O12 . Y1 . O23 . 134.4(5) no O22 . Y1 . O23 . 86.5(5) no Y5 . Y1 . O24 . 138.5(5) no O11 . Y1 . O24 . 75.0(6) no O12 . Y1 . O24 . 76.5(6) no O22 . Y1 . O24 . 118.3(6) no O23 . Y1 . O24 . 71.9(6) no Y1 . O1 . Y1 5_556 169.9(8) no Y1 . O1 . Y2 . 89.8(1) no Y1 5_556 O1 . Y2 . 89.3(1) no Y1 . O1 . Y2 5_556 89.3(1) no Y1 5_556 O1 . Y2 5_556 89.8(1) no Y2 . O1 . Y2 5_556 169.2(8) no Y1 . Y2 . Y1 5_556 89.59(6) no Y1 . Y2 . O1 . 44.89(6) no Y1 5_556 Y2 . O1 . 45.14(6) no Y1 . Y2 . O3 . 38.0(3) no Y1 5_556 Y2 . O3 . 96.8(4) no O1 . Y2 . O3 . 65.3(5) no Y1 . Y2 . O4 . 96.5(3) no Y1 5_556 Y2 . O4 . 38.7(3) no O1 . Y2 . O4 . 65.6(5) no O3 . Y2 . O4 . 79.4(5) no Y1 . Y2 . Y5 . 60.69(5) no Y1 5_556 Y2 . Y5 . 60.83(5) no O1 . Y2 . Y5 . 51.5(4) no O3 . Y2 . Y5 . 40.3(3) no O4 . Y2 . Y5 . 39.8(3) no Y1 . Y2 . O21 . 97.2(5) no Y1 5_556 Y2 . O21 . 158.0(5) no O1 . Y2 . O21 . 135.0(5) no O3 . Y2 . O21 . 101.4(6) no O4 . Y2 . O21 . 158.0(6) no Y1 . Y2 . O22 . 41.7(3) no Y1 5_556 Y2 . O22 . 101.9(4) no O1 . Y2 . O22 . 64.1(5) no O3 . Y2 . O22 . 76.5(5) no O4 . Y2 . O22 . 129.6(5) no Y1 . Y2 . O23 5_556 102.6(4) no Y1 5_556 Y2 . O23 5_556 42.1(3) no O1 . Y2 . O23 5_556 65.0(4) no O3 . Y2 . O23 5_556 130.2(5) no O4 . Y2 . O23 5_556 77.4(5) no Y1 . Y2 . O25 . 168.2(4) no Y1 5_556 Y2 . O25 . 95.1(4) no O1 . Y2 . O25 . 137.2(4) no O3 . Y2 . O25 . 151.0(5) no O4 . Y2 . O25 . 93.9(5) no Y1 . Y2 . O26 . 113.2(4) no Y1 5_556 Y2 . O26 . 117.5(4) no O1 . Y2 . O26 . 132.1(5) no O3 . Y2 . O26 . 76.9(5) no O4 . Y2 . O26 . 79.9(5) no Y5 . Y2 . O21 . 140.1(5) no Y5 . Y2 . O22 . 101.2(4) no O21 . Y2 . O22 . 71.0(6) no Y5 . Y2 . O23 5_556 101.8(3) no O21 . Y2 . O23 5_556 115.9(6) no O22 . Y2 . O23 5_556 85.4(5) no Y5 . Y2 . O25 . 130.9(4) no O21 . Y2 . O25 . 74.6(6) no O22 . Y2 . O25 . 126.5(5) no O23 5_556 Y2 . O25 . 74.3(5) no Y5 . Y2 . O26 . 80.6(3) no O21 . Y2 . O26 . 79.0(6) no O22 . Y2 . O26 . 134.4(6) no O23 5_556 Y2 . O26 . 139.3(6) no O25 . Y2 . O26 . 74.1(5) no Y3 . O2 . Y3 5_556 167.4(8) no Y3 . O2 . Y4 . 88.8(1) no Y3 5_556 O2 . Y4 . 89.9(1) no Y3 . O2 . Y4 5_556 89.9(1) no Y3 5_556 O2 . Y4 5_556 88.8(1) no Y4 . O2 . Y4 5_556 168.4(9) no O2 . Y3 . Y4 . 45.35(6) no O2 . Y3 . Y4 5_556 44.84(6) no Y4 . Y3 . Y4 5_556 89.61(7) no O2 . Y3 . Y5 . 52.6(4) no Y4 . Y3 . Y5 . 61.12(5) no Y4 5_556 Y3 . Y5 . 60.83(5) no O2 . Y3 . O5 . 65.6(5) no Y4 . Y3 . O5 . 96.4(3) no Y4 5_556 Y3 . O5 . 38.4(3) no Y5 . Y3 . O5 . 39.6(3) no O2 . Y3 . O6 . 66.4(5) no Y4 . Y3 . O6 . 38.7(3) no Y4 5_556 Y3 . O6 . 96.8(3) no Y5 . Y3 . O6 . 40.1(3) no O5 . Y3 . O6 . 79.1(4) no O2 . Y3 . O31 . 132.4(6) no Y4 . Y3 . O31 . 117.5(4) no Y4 5_556 Y3 . O31 . 112.8(4) no Y5 . Y3 . O31 . 79.9(4) no O5 . Y3 . O31 . 76.2(5) no O2 . Y3 . O32 . 135.9(5) no Y4 . Y3 . O32 . 93.6(4) no Y4 5_556 Y3 . O32 . 169.3(4) no Y5 . Y3 . O32 . 129.4(4) no O5 . Y3 . O32 . 150.7(5) no O2 . Y3 . O44 . 64.9(4) no Y4 . Y3 . O44 . 42.2(3) no Y4 5_556 Y3 . O44 . 102.8(4) no Y5 . Y3 . O44 . 102.3(3) no O5 . Y3 . O44 . 130.3(5) no O2 . Y3 . O45 5_556 65.5(5) no Y4 . Y3 . O45 5_556 104.4(4) no Y4 5_556 Y3 . O45 5_556 41.6(4) no Y5 . Y3 . O45 5_556 101.8(4) no O5 . Y3 . O45 5_556 76.0(5) no O2 . Y3 . O46 5_556 136.0(5) no Y4 . Y3 . O46 5_556 159.3(5) no Y4 5_556 Y3 . O46 5_556 98.1(5) no Y5 . Y3 . O46 5_556 139.1(5) no O5 . Y3 . O46 5_556 101.6(6) no O6 . Y3 . O31 . 79.7(5) no O6 . Y3 . O32 . 92.1(6) no O31 . Y3 . O32 . 74.7(6) no O6 . Y3 . O44 . 77.4(4) no O31 . Y3 . O44 . 139.5(6) no O32 . Y3 . O44 . 73.2(5) no O6 . Y3 . O45 5_556 131.5(5) no O31 . Y3 . O45 5_556 131.6(6) no O32 . Y3 . O45 5_556 127.7(6) no O44 . Y3 . O45 5_556 88.0(5) no O6 . Y3 . O46 5_556 156.0(6) no O31 . Y3 . O46 5_556 77.2(6) no O32 . Y3 . O46 5_556 75.6(6) no O44 . Y3 . O46 5_556 117.1(6) no O45 5_556 Y3 . O46 5_556 70.6(6) no Y1 . O3 . Y2 . 103.5(5) no Y1 . O3 . Y5 . 102.6(5) no Y2 . O3 . Y5 . 101.9(5) no O2 . Y4 . Y3 . 45.80(7) no O2 . Y4 . Y3 5_556 45.28(7) no Y3 . Y4 . Y3 5_556 90.39(7) no O2 . Y4 . Y5 . 52.6(4) no Y3 . Y4 . Y5 . 60.96(5) no Y3 5_556 Y4 . Y5 . 60.67(5) no O2 . Y4 . O5 5_556 66.1(4) no Y3 . Y4 . O5 5_556 96.6(3) no Y3 5_556 Y4 . O5 5_556 38.6(3) no Y5 . Y4 . O5 5_556 39.4(3) no O2 . Y4 . O6 . 67.0(4) no Y3 . Y4 . O6 . 39.0(3) no Y3 5_556 Y4 . O6 . 97.0(3) no Y5 . Y4 . O6 . 40.0(3) no O5 5_556 Y4 . O6 . 78.5(5) no O2 . Y4 . O41 . 132.7(5) no Y3 . Y4 . O41 . 115.8(4) no Y3 5_556 Y4 . O41 . 113.6(4) no Y5 . Y4 . O41 . 80.2(4) no O5 5_556 Y4 . O41 . 76.8(5) no O2 . Y4 . O42 . 140.1(5) no Y3 . Y4 . O42 . 157.5(4) no Y3 5_556 Y4 . O42 . 102.5(4) no Y5 . Y4 . O42 . 141.5(4) no O5 5_556 Y4 . O42 . 105.0(5) no O2 . Y4 . O43 . 132.4(4) no Y3 . Y4 . O43 . 90.1(4) no Y3 5_556 Y4 . O43 . 168.7(4) no Y5 . Y4 . O43 . 128.7(4) no O5 5_556 Y4 . O43 . 152.4(5) no O2 . Y4 . O44 . 64.6(4) no Y3 . Y4 . O44 . 41.2(3) no Y3 5_556 Y4 . O44 . 103.6(4) no Y5 . Y4 . O44 . 101.2(3) no O5 5_556 Y4 . O44 . 130.2(5) no O2 . Y4 . O45 . 65.9(4) no Y3 . Y4 . O45 . 105.5(4) no Y3 5_556 Y4 . O45 . 41.7(3) no Y5 . Y4 . O45 . 101.7(3) no O5 5_556 Y4 . O45 . 76.2(5) no O6 . Y4 . O41 . 78.1(5) no O6 . Y4 . O42 . 152.2(5) no O41 . Y4 . O42 . 76.0(5) no O6 . Y4 . O43 . 90.5(5) no O41 . Y4 . O43 . 76.2(5) no O42 . Y4 . O43 . 73.7(6) no O6 . Y4 . O44 . 76.8(5) no O41 . Y4 . O44 . 137.0(5) no O42 . Y4 . O44 . 116.8(5) no O43 . Y4 . O44 . 69.8(5) no O6 . Y4 . O45 . 132.2(5) no O41 . Y4 . O45 . 132.5(6) no O42 . Y4 . O45 . 74.2(5) no O43 . Y4 . O45 . 127.7(5) no O44 . Y4 . O45 . 89.7(5) no Y1 5_556 O4 . Y2 . 103.0(5) no Y1 5_556 O4 . Y5 . 102.3(5) no Y2 . O4 . Y5 . 103.1(5) no Y1 . Y5 . Y1 5_556 86.96(9) no Y1 . Y5 . Y2 . 58.59(6) no Y1 5_556 Y5 . Y2 . 58.31(6) no Y1 . Y5 . Y2 5_556 58.31(6) no Y1 5_556 Y5 . Y2 5_556 58.59(6) no Y2 . Y5 . Y2 5_556 87.72(9) no Y1 . Y5 . Y3 . 100.08(5) no Y1 5_556 Y5 . Y3 . 150.97(4) no Y2 . Y5 . Y3 . 101.47(5) no Y2 5_556 Y5 . Y3 . 147.56(4) no Y1 . Y5 . Y3 5_556 150.97(4) no Y1 5_556 Y5 . Y3 5_556 100.08(5) no Y2 . Y5 . Y3 5_556 147.56(4) no Y2 5_556 Y5 . Y3 5_556 101.47(5) no Y3 . Y5 . Y3 5_556 87.37(9) no Y1 . Y5 . O3 . 37.2(3) no Y1 5_556 Y5 . O3 . 92.2(3) no Y2 . Y5 . O3 . 37.8(3) no Y2 5_556 Y5 . O3 . 92.1(3) no Y3 . Y5 . O3 . 77.8(3) no Y1 . Y5 . O3 5_556 92.2(3) no Y1 5_556 Y5 . O3 5_556 37.2(3) no Y2 . Y5 . O3 5_556 92.1(3) no Y2 5_556 Y5 . O3 5_556 37.8(3) no Y3 . Y5 . O3 5_556 165.1(3) no Y1 . Y5 . Y4 . 101.91(4) no Y1 5_556 Y5 . Y4 . 148.32(5) no Y2 . Y5 . Y4 . 150.81(5) no Y2 5_556 Y5 . Y4 . 100.24(4) no Y3 . Y5 . Y4 . 57.91(6) no Y1 . Y5 . Y4 5_556 148.32(5) no Y1 5_556 Y5 . Y4 5_556 101.91(4) no Y2 . Y5 . Y4 5_556 100.24(4) no Y2 5_556 Y5 . Y4 5_556 150.81(5) no Y3 . Y5 . Y4 5_556 58.50(6) no Y1 . Y5 . O4 . 92.0(3) no Y1 5_556 Y5 . O4 . 37.7(3) no Y2 . Y5 . O4 . 37.1(3) no Y2 5_556 Y5 . O4 . 92.6(3) no Y3 . Y5 . O4 . 113.5(3) no Y1 . Y5 . O4 5_556 37.7(3) no Y1 5_556 Y5 . O4 5_556 92.0(3) no Y2 . Y5 . O4 5_556 92.6(3) no Y2 5_556 Y5 . O4 5_556 37.1(3) no Y3 . Y5 . O4 5_556 110.8(3) no Y1 . Y5 . O5 . 111.3(3) no Y1 5_556 Y5 . O5 . 113.7(3) no Y2 . Y5 . O5 . 78.0(3) no Y2 5_556 Y5 . O5 . 165.6(3) no Y3 . Y5 . O5 . 37.6(3) no Y1 . Y5 . O5 5_556 113.7(3) no Y1 5_556 Y5 . O5 5_556 111.3(3) no Y2 . Y5 . O5 5_556 165.6(3) no Y2 5_556 Y5 . O5 5_556 78.0(3) no Y3 . Y5 . O5 5_556 91.7(3) no Y1 . Y5 . O6 . 77.9(3) no Y1 5_556 Y5 . O6 . 164.7(3) no Y2 . Y5 . O6 . 113.8(3) no Y2 5_556 Y5 . O6 . 110.3(3) no Y3 . Y5 . O6 . 37.6(3) no Y1 . Y5 . O6 5_556 164.7(3) no Y1 5_556 Y5 . O6 5_556 77.9(3) no Y2 . Y5 . O6 5_556 110.3(3) no Y2 5_556 Y5 . O6 5_556 113.8(3) no Y3 . Y5 . O6 5_556 92.3(3) no Y3 5_556 Y5 . O3 . 165.1(3) no Y3 5_556 Y5 . O3 5_556 77.8(3) no O3 . Y5 . O3 5_556 117.0(6) no Y3 5_556 Y5 . Y4 . 58.50(6) no O3 . Y5 . Y4 . 113.3(3) no O3 5_556 Y5 . Y4 . 111.4(3) no Y3 5_556 Y5 . Y4 5_556 57.91(6) no O3 . Y5 . Y4 5_556 111.4(3) no O3 5_556 Y5 . Y4 5_556 113.3(3) no Y4 . Y5 . Y4 5_556 86.46(9) no Y3 5_556 Y5 . O4 . 110.8(3) no O3 . Y5 . O4 . 74.2(4) no O3 5_556 Y5 . O4 . 74.2(4) no Y4 . Y5 . O4 . 164.6(3) no Y4 5_556 Y5 . O4 . 78.2(3) no Y3 5_556 Y5 . O4 5_556 113.5(3) no O3 . Y5 . O4 5_556 74.2(4) no O3 5_556 Y5 . O4 5_556 74.2(4) no Y4 . Y5 . O4 5_556 78.2(3) no Y4 5_556 Y5 . O4 5_556 164.6(3) no Y3 5_556 Y5 . O5 . 91.7(3) no O3 . Y5 . O5 . 75.5(4) no O3 5_556 Y5 . O5 . 143.2(4) no Y4 . Y5 . O5 . 91.6(3) no Y4 5_556 Y5 . O5 . 37.3(3) no Y3 5_556 Y5 . O5 5_556 37.6(3) no O3 . Y5 . O5 5_556 143.2(4) no O3 5_556 Y5 . O5 5_556 75.5(4) no Y4 . Y5 . O5 5_556 37.3(3) no Y4 5_556 Y5 . O5 5_556 91.6(3) no Y3 5_556 Y5 . O6 . 92.3(3) no O3 . Y5 . O6 . 77.1(4) no O3 5_556 Y5 . O6 . 140.1(4) no Y4 . Y5 . O6 . 37.2(3) no Y4 5_556 Y5 . O6 . 92.2(3) no Y3 5_556 Y5 . O6 5_556 37.6(3) no O3 . Y5 . O6 5_556 140.1(4) no O3 5_556 Y5 . O6 5_556 77.1(4) no Y4 . Y5 . O6 5_556 92.2(3) no Y4 5_556 Y5 . O6 5_556 37.2(3) no O4 . Y5 . O4 5_556 117.2(6) no O4 . Y5 . O5 . 77.1(4) no O4 5_556 Y5 . O5 . 140.7(5) no O4 . Y5 . O5 5_556 140.7(5) no O4 5_556 Y5 . O5 5_556 77.1(4) no O5 . Y5 . O5 5_556 116.4(6) no O4 . Y5 . O6 . 143.7(4) no O4 5_556 Y5 . O6 . 74.7(4) no O5 . Y5 . O6 . 74.6(4) no O5 5_556 Y5 . O6 . 73.6(4) no O4 . Y5 . O6 5_556 74.7(4) no O4 5_556 Y5 . O6 5_556 143.7(4) no O5 . Y5 . O6 5_556 73.6(4) no O5 5_556 Y5 . O6 5_556 74.6(4) no O6 . Y5 . O6 5_556 117.3(6) no Y3 . O5 . Y4 5_556 103.1(5) no Y3 . O5 . Y5 . 102.8(5) no Y4 5_556 O5 . Y5 . 103.3(5) no Y3 . O6 . Y4 . 102.3(4) no Y3 . O6 . Y5 . 102.3(5) no Y4 . O6 . Y5 . 102.9(5) no Y1 . O11 . C11 . 130.2(15) no O11 . C11 . C12 . 129.1(22) no O11 . C11 . O111 . 119.3(25) no C12 . C11 . O111 . 111.5(24) no Y1 . O12 . C13 . 133.0(15) no C11 . C12 . C13 . 119.1(24) no O12 . C13 . C12 . 129.5(25) no O12 . C13 . C131 . 112.5(24) no C12 . C13 . C131 . 118.0(27) no Y2 . O21 . C21 . 130.9(21) no O21 . C21 . C22 . 132.7(26) no O21 . C21 . O211 . 116.7(34) no C22 . C21 . O211 . 110.0(29) no Y1 . O22 . Y2 . 96.3(5) no Y1 . O22 . C23 . 128.7(14) no Y2 . O22 . C23 . 129.6(14) no C21 . C22 . C23 . 118.7(25) no Y1 . O23 . Y2 5_556 96.3(5) no Y1 . O23 . C24 . 128.8(14) no Y2 5_556 O23 . C24 . 129.6(14) no O22 . C23 . C22 . 127.9(23) no O22 . C23 . C231 . 114.5(21) no C22 . C23 . C231 . 117.5(22) no Y1 . O24 . C26 . 135.0(18) no O23 . C24 . C25 . 129.7(21) no O23 . C24 . C141 . 115.4(20) no C25 . C24 . C141 . 114.7(21) no Y2 . O25 . C27 . 130.3(15) no C24 . C25 . C26 . 116.4(21) no Y2 . O26 . C29 . 133.4(13) no O24 . C26 . C25 . 129.1(24) no O24 . C26 . O261 . 122.8(27) no C25 . C26 . O261 . 108.1(26) no O25 . C27 . C28 . 132.2(22) no O25 . C27 . O271 . 117.4(23) no C28 . C27 . O271 . 110.2(23) no C27 . C28 . C29 . 120.5(23) no O26 . C29 . C28 . 126.8(21) no O26 . C29 . C291 . 112.3(21) no C28 . C29 . C291 . 120.9(22) no Y3 . O31 . C31 . 130.7(14) no O31 . C31 . C32 . 131.5(24) no O31 . C31 . C311 . 112.7(22) no C32 . C31 . C311 . 115.7(23) no Y3 . O32 . C33 . 129.4(16) no C31 . C32 . C33 . 118.9(25) no O32 . C33 . C32 . 129.4(24) no O32 . C33 . O331 . 118.8(31) no C32 . C33 . O331 . 111.6(28) no Y4 . O41 . C41 . 132.1(13) no O41 . C41 . C42 . 127.8(23) no O41 . C41 . C411 . 113.0(22) no C42 . C41 . C411 . 119.2(25) no Y4 . O42 . C43 . 128.4(16) no C41 . C42 . C43 . 120.8(23) no Y4 . O43 . C44 . 129.7(16) no O42 . C43 . C42 . 130.4(22) no O42 . C43 . O431 . 118.0(24) no C42 . C43 . O431 . 111.4(22) no Y3 . O44 . Y4 . 96.5(5) no Y3 . O44 . C46 . 132.4(15) no Y4 . O44 . C46 . 126.1(15) no O43 . C44 . C45 . 126.1(23) no O43 . C44 . O441 . 118.7(22) no C45 . C44 . O441 . 115.3(21) no Y3 5_556 O45 . Y4 . 96.8(5) no Y3 5_556 O45 . C47 . 128.4(18) no Y4 . O45 . C47 . 131.4(16) no C44 . C45 . C46 . 120.8(22) no Y3 5_556 O46 . C49 . 131.6(19) no O44 . C46 . C45 . 127.8(24) no O44 . C46 . C461 . 116.2(24) no C45 . C46 . C461 . 116.0(22) no O45 . C47 . C48 . 129.8(27) no O45 . C47 . C471 . 110.1(26) no C48 . C47 . C471 . 120.1(23) no C47 . C48 . C49 . 114.2(26) no O46 . C49 . C48 . 135.7(29) no O46 . C49 . O491 . 111.3(25) no C48 . C49 . O491 . 113.0(27) no C11 . O111 . C112 . 111.3(29) no O111 . C112 . C113 . 105.3(79) no C21 . O211 . C212 . 117.7(35) no O211 . C212 . C213 . 96.5(62) no C223 . C222 . O271 . 97.2(29) no C26 . O261 . C262 . 111.6(26) no O261 . C262 . C263 . 99.5(41) no C27 . O271 . C222 . 114.4(23) no C33 . O331 . C332 . 117.7(30) no O331 . C332 . C333 . 104.9(36) no C43 . O431 . C432 . 115.7(22) no O431 . C432 . C433 . 111.4(31) no C44 . O441 . C442 . 118.2(23) no O441 . C442 . C443 . 112.1(34) no C49 . O491 . C492 . 119.2(25) no O491 . C492 . C493 . 92.2(34) no