# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef '- compound_1.CIF' _publ_contact_author_name 'Shigehiro Yamaguchi' _publ_contact_author_address 'Nagoya University, Furo, Chikusa, Nagoya, Japan' _publ_contact_author_email yamaguchi@chem.nagoya-u.c.jp _publ_contact_author_fax +81-52-789-5947 _publ_contact_author_phone +81-52-789-2291 #--------------------------------------------------------------------- # TITLE AND AUTHOR LIST _publ_section_title ; Planarized B-Phenylborataanthracene: Structural and Electronic Impacts of Coplanar-Constraint ; loop_ _publ_author_name _publ_author_address T.Kushida ; Department of Chemistry, Graduate School of Science, Nagoya University Furo, Chikusa, Nagoya 464-8602, Japan ; Z.Zhou ; Department of Chemistry, Graduate School of Science, Nagoya University Furo, Chikusa, Nagoya 464-8602, Japan ; A.Wakamiya ; Institute for Chemical Research, Kyoto Unversity, and JST-PRESTO, Uji, Kyoto 611-0011, Japan ; S.Yamaguchi ; Department of Chemistry, Graduate School of Science, Nagoya University, Furo, Chikusa, Nagoya 464-8602, Japan ; #------------------------------------------------------------------------------ data_compound_1 _database_code_depnum_ccdc_archive 'CCDC 895473' #TrackingRef '- compound_1.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C25 H23 B' _chemical_formula_sum 'C25 H23 B' _chemical_formula_weight 334.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M C2221 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 10.150(15) _cell_length_b 17.72(3) _cell_length_c 10.24(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1842(7) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 77 _cell_measurement_theta_min 3.0402 _cell_measurement_theta_max 31.5050 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.205 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 712 _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8390 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoKa _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator VariMax _diffrn_measurement_device_type ; Saturn70 CCD (4x4 bin mode) with MicroMax-007 ; _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6113 _diffrn_reflns_av_R_equivalents 0.0500 _diffrn_reflns_av_sigmaI/netI 0.0457 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1605 _reflns_number_gt 1296 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef none _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1605 _refine_ls_number_parameters 123 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_ref 0.0994 _refine_ls_wR_factor_gt 0.0968 _refine_ls_goodness_of_fit_ref 0.969 _refine_ls_restrained_S_all 0.969 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.0000 0.25776(13) 0.2500 0.0201(6) Uani 1 2 d S . . C1 C 0.10449(15) 0.30014(9) 0.17319(15) 0.0222(4) Uani 1 1 d . . . C2 C 0.10440(16) 0.37995(9) 0.17520(15) 0.0248(4) Uani 1 1 d . . . C3 C 0.0000 0.42289(12) 0.2500 0.0333(6) Uani 1 2 d S . . H1 H -0.0450 0.4555 0.1883 0.040 Uiso 0.50 1 calc PR . . H2 H 0.0450 0.4555 0.3117 0.040 Uiso 0.50 1 calc PR . . C4 C 0.20243(17) 0.26039(8) 0.10549(16) 0.0250(4) Uani 1 1 d . . . C5 C 0.2991(2) 0.30178(10) 0.03971(18) 0.0371(5) Uani 1 1 d . . . H3 H 0.3651 0.2766 -0.0058 0.045 Uiso 1 1 calc R . . C6 C 0.2974(2) 0.37985(10) 0.04161(19) 0.0413(5) Uani 1 1 d . . . H4 H 0.3622 0.4065 -0.0032 0.050 Uiso 1 1 calc R . . C7 C 0.20136(18) 0.41886(9) 0.10875(17) 0.0335(4) Uani 1 1 d . . . H5 H 0.2019 0.4713 0.1093 0.040 Uiso 1 1 calc R . . C8 C 0.20753(18) 0.17348(8) 0.10324(18) 0.0306(4) Uani 1 1 d . . . C9 C 0.34178(18) 0.14910(10) 0.1587(3) 0.0592(7) Uani 1 1 d . . . H6 H 0.3495 0.1661 0.2474 0.089 Uiso 1 1 calc R . . H7 H 0.4111 0.1709 0.1072 0.089 Uiso 1 1 calc R . . H8 H 0.3486 0.0951 0.1561 0.089 Uiso 1 1 calc R . . C10 C 0.1952(2) 0.14892(10) -0.04069(19) 0.0563(7) Uani 1 1 d . . . H9 H 0.2071 0.0953 -0.0470 0.084 Uiso 1 1 calc R . . H10 H 0.2613 0.1740 -0.0918 0.084 Uiso 1 1 calc R . . H11 H 0.1094 0.1622 -0.0729 0.084 Uiso 1 1 calc R . . C11 C 0.0000 0.01572(12) 0.2500 0.0300(6) Uani 1 2 d S . . H12 H 0.0000 -0.0368 0.2500 0.036 Uiso 1 2 calc SR . . C12 C 0.09730(16) 0.05421(9) 0.18333(17) 0.0291(4) Uani 1 1 d . . . H13 H 0.1625 0.0274 0.1395 0.035 Uiso 1 1 calc R . . C13 C 0.09874(15) 0.13312(8) 0.18118(15) 0.0222(4) Uani 1 1 d . . . C14 C 0.0000 0.17170(11) 0.2500 0.0201(5) Uani 1 2 d S . . 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 B1 0.0209(13) 0.0228(13) 0.0165(13) 0.000 -0.0055(13) 0.000 C1 0.0273(10) 0.0207(8) 0.0184(8) -0.0004(6) -0.0053(9) -0.0028(6) C2 0.0315(10) 0.0221(8) 0.0208(9) 0.0028(7) -0.0061(10) -0.0032(7) C3 0.0433(15) 0.0182(12) 0.0385(15) 0.000 -0.0056(14) 0.000 C4 0.0274(9) 0.0260(8) 0.0217(8) 0.0004(7) 0.0026(9) -0.0049(7) C5 0.0382(12) 0.0368(10) 0.0363(10) -0.0020(9) 0.0121(11) -0.0074(9) C6 0.0511(14) 0.0367(11) 0.0362(11) 0.0026(9) 0.0145(12) -0.0179(9) C7 0.0481(12) 0.0214(8) 0.0309(9) 0.0038(8) -0.0014(10) -0.0091(8) C8 0.0314(10) 0.0257(9) 0.0348(10) -0.0032(7) 0.0104(10) -0.0005(8) C9 0.0275(10) 0.0434(11) 0.107(2) 0.0190(14) 0.0134(12) 0.0062(9) C10 0.0904(17) 0.0364(11) 0.0422(12) -0.0137(10) 0.0359(13) -0.0161(13) C11 0.0364(14) 0.0190(12) 0.0347(15) 0.000 -0.0039(13) 0.000 C12 0.0329(10) 0.0219(9) 0.0324(11) -0.0050(7) 0.0014(10) 0.0059(7) C13 0.0247(9) 0.0196(8) 0.0224(8) -0.0021(6) -0.0019(9) 0.0006(7) C14 0.0215(12) 0.0204(12) 0.0185(11) 0.000 -0.0044(11) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 C1 1.519(3) 4 ? B1 C1 1.519(3) . ? B1 C14 1.525(4) . ? C1 C4 1.402(3) . ? C1 C2 1.414(3) . ? C2 C7 1.381(3) . ? C2 C3 1.513(3) . ? C3 C2 1.513(3) 4 ? C3 H1 0.9700 . ? C3 H2 0.9700 . ? C4 C5 1.398(3) . ? C4 C8 1.541(3) . ? C5 C6 1.384(3) . ? C5 H3 0.9300 . ? C6 C7 1.379(3) . ? C6 H4 0.9300 . ? C7 H5 0.9300 . ? C8 C9 1.538(3) . ? C8 C13 1.539(3) . ? C8 C10 1.542(5) . ? C9 H6 0.9600 . ? C9 H7 0.9600 . ? C9 H8 0.9600 . ? C10 H9 0.9600 . ? C10 H10 0.9600 . ? C10 H11 0.9600 . ? C11 C12 1.381(2) 4 ? C11 C12 1.381(2) . ? C11 H12 0.9300 . ? C12 C13 1.399(3) . ? C12 H13 0.9300 . ? C13 C14 1.403(2) . ? C14 C13 1.403(2) 4 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 B1 C1 120.7(2) 4 . ? C1 B1 C14 119.63(11) 4 . ? C1 B1 C14 119.63(11) . . ? C4 C1 C2 120.67(16) . . ? C4 C1 B1 120.18(17) . . ? C2 C1 B1 119.10(16) . . ? C7 C2 C1 119.44(17) . . ? C7 C2 C3 119.85(19) . . ? C1 C2 C3 120.71(16) . . ? C2 C3 C2 119.6(2) . 4 ? C2 C3 H1 107.4 . . ? C2 C3 H1 107.4 4 . ? C2 C3 H2 107.4 . . ? C2 C3 H2 107.4 4 . ? H1 C3 H2 106.9 . . ? C5 C4 C1 118.18(18) . . ? C5 C4 C8 119.58(17) . . ? C1 C4 C8 122.23(16) . . ? C6 C5 C4 120.62(19) . . ? C6 C5 H3 119.7 . . ? C4 C5 H3 119.7 . . ? C7 C6 C5 121.12(18) . . ? C7 C6 H4 119.4 . . ? C5 C6 H4 119.4 . . ? C6 C7 C2 119.96(19) . . ? C6 C7 H5 120.0 . . ? C2 C7 H5 120.0 . . ? C9 C8 C13 108.29(19) . . ? C9 C8 C4 107.76(15) . . ? C13 C8 C4 115.63(16) . . ? C9 C8 C10 110.20(19) . . ? C13 C8 C10 107.84(18) . . ? C4 C8 C10 107.08(16) . . ? C8 C9 H6 109.5 . . ? C8 C9 H7 109.5 . . ? H6 C9 H7 109.5 . . ? C8 C9 H8 109.5 . . ? H6 C9 H8 109.5 . . ? H7 C9 H8 109.5 . . ? C8 C10 H9 109.5 . . ? C8 C10 H10 109.5 . . ? H9 C10 H10 109.5 . . ? C8 C10 H11 109.5 . . ? H9 C10 H11 109.5 . . ? H10 C10 H11 109.5 . . ? C12 C11 C12 120.8(2) 4 . ? C12 C11 H12 119.6 4 . ? C12 C11 H12 119.6 . . ? C11 C12 C13 120.60(18) . . ? C11 C12 H13 119.7 . . ? C13 C12 H13 119.7 . . ? C12 C13 C14 118.15(17) . . ? C12 C13 C8 118.71(15) . . ? C14 C13 C8 123.14(17) . . ? C13 C14 C13 121.7(2) . 4 ? C13 C14 B1 119.16(11) . . ? C13 C14 B1 119.16(11) 4 . ? 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 C1 B1 C1 C4 178.33(16) 4 . . . ? C14 B1 C1 C4 -1.67(16) . . . . ? C1 B1 C1 C2 0.74(10) 4 . . . ? C14 B1 C1 C2 -179.26(10) . . . . ? C4 C1 C2 C7 0.5(2) . . . . ? B1 C1 C2 C7 178.12(12) . . . . ? C4 C1 C2 C3 -179.03(12) . . . . ? B1 C1 C2 C3 -1.4(2) . . . . ? C7 C2 C3 C2 -178.80(16) . . . 4 ? C1 C2 C3 C2 0.76(11) . . . 4 ? C2 C1 C4 C5 -0.4(3) . . . . ? B1 C1 C4 C5 -177.92(14) . . . . ? C2 C1 C4 C8 178.76(15) . . . . ? B1 C1 C4 C8 1.2(2) . . . . ? C1 C4 C5 C6 -0.1(3) . . . . ? C8 C4 C5 C6 -179.24(17) . . . . ? C4 C5 C6 C7 0.4(3) . . . . ? C5 C6 C7 C2 -0.2(3) . . . . ? C1 C2 C7 C6 -0.2(3) . . . . ? C3 C2 C7 C6 179.33(15) . . . . ? C5 C4 C8 C9 57.3(3) . . . . ? C1 C4 C8 C9 -121.8(2) . . . . ? C5 C4 C8 C13 178.61(15) . . . . ? C1 C4 C8 C13 -0.5(3) . . . . ? C5 C4 C8 C10 -61.2(3) . . . . ? C1 C4 C8 C10 119.7(2) . . . . ? C12 C11 C12 C13 -0.47(11) 4 . . . ? C11 C12 C13 C14 0.9(2) . . . . ? C11 C12 C13 C8 -178.77(13) . . . . ? C9 C8 C13 C12 -59.1(2) . . . . ? C4 C8 C13 C12 179.95(14) . . . . ? C10 C8 C13 C12 60.2(2) . . . . ? C9 C8 C13 C14 121.28(19) . . . . ? C4 C8 C13 C14 0.3(2) . . . . ? C10 C8 C13 C14 -119.48(17) . . . . ? C12 C13 C14 C13 -0.45(10) . . . 4 ? C8 C13 C14 C13 179.21(17) . . . 4 ? C12 C13 C14 B1 179.55(10) . . . . ? C8 C13 C14 B1 -0.79(17) . . . . ? C1 B1 C14 C13 -178.55(10) 4 . . . ? C1 B1 C14 C13 1.45(10) . . . . ? C1 B1 C14 C13 1.45(10) 4 . . 4 ? C1 B1 C14 C13 -178.55(10) . . . 4 ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.201 _refine_diff_density_min -0.164 _refine_diff_density_rms 0.038 #------------------------------------------------------------------------------ # TEXT _publ_section_references ; Sheldrick, G.M. (1997). SHELXL97. Program for the refinement of crystal structures. Univ. of Goettingen, Germany. ; #===END # Attachment '- compound_2K.CIF' data_compound_2K _database_code_depnum_ccdc_archive 'CCDC 895474' #TrackingRef '- compound_2K.CIF' #------------------------------------------------------------------------------ _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C25 H22 B, C18 H36 K N2 O6' _chemical_formula_sum 'C43 H58 B K N2 O6' _chemical_formula_weight 748.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 23.898(8) _cell_length_b 18.387(4) _cell_length_c 18.78(2) _cell_angle_alpha 90.00 _cell_angle_beta 104.083(17) _cell_angle_gamma 90.00 _cell_volume 8004(9) _cell_formula_units_Z 8 _cell_measurement_temperature 123.1500 _cell_measurement_reflns_used 205 _cell_measurement_theta_min 2.8607 _cell_measurement_theta_max 31.5050 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.243 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3216 _exptl_absorpt_coefficient_mu 0.182 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8470 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123.1500 _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoKa _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator VariMax _diffrn_measurement_device_type ; Saturn70 CCD (4x4 bin mode) with MicroMax-007 ; _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52851 _diffrn_reflns_av_R_equivalents 0.0803 _diffrn_reflns_av_sigmaI/netI 0.1080 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14066 _reflns_number_gt 10214 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1249P)^2^+5.7902P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef none _refine_ls_number_reflns 14066 _refine_ls_number_parameters 963 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1357 _refine_ls_R_factor_gt 0.1028 _refine_ls_wR_factor_ref 0.2771 _refine_ls_wR_factor_gt 0.2467 _refine_ls_goodness_of_fit_ref 1.151 _refine_ls_restrained_S_all 1.151 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.1543(2) -0.1543(3) 0.2794(3) 0.0253(11) Uani 1 1 d . . . C1 C 0.12875(18) -0.2237(2) 0.2450(2) 0.0254(10) Uani 1 1 d . . . C2 C 0.11369(19) -0.2297(3) 0.1664(3) 0.0292(11) Uani 1 1 d . . . C3 C 0.1202(2) -0.1683(3) 0.1234(3) 0.0306(11) Uani 1 1 d . . . H1 H 0.1088 -0.1724 0.0726 0.037 Uiso 1 1 calc R . . C4 C 0.1433(2) -0.1009(3) 0.1540(3) 0.0298(11) Uani 1 1 d . . . C5 C 0.16230(19) -0.0919(2) 0.2318(3) 0.0279(10) Uani 1 1 d . . . C6 C 0.12004(19) -0.2840(2) 0.2889(2) 0.0254(10) Uani 1 1 d . . . C7 C 0.0991(2) -0.3483(3) 0.2551(3) 0.0321(11) Uani 1 1 d . . . H2 H 0.0937 -0.3879 0.2836 0.038 Uiso 1 1 calc R . . C8 C 0.0857(2) -0.3549(3) 0.1786(3) 0.0350(12) Uani 1 1 d . . . H3 H 0.0717 -0.3989 0.1571 0.042 Uiso 1 1 calc R . . C9 C 0.0928(2) -0.2979(3) 0.1346(3) 0.0326(11) Uani 1 1 d . . . H4 H 0.0840 -0.3037 0.0839 0.039 Uiso 1 1 calc R . . C10 C 0.18795(19) -0.0260(2) 0.2627(3) 0.0275(10) Uani 1 1 d . . . C11 C 0.1929(2) 0.0304(3) 0.2165(3) 0.0323(11) Uani 1 1 d . . . H5 H 0.2099 0.0738 0.2360 0.039 Uiso 1 1 calc R . . C12 C 0.1724(2) 0.0231(3) 0.1401(3) 0.0346(12) Uani 1 1 d . . . H6 H 0.1752 0.0626 0.1102 0.042 Uiso 1 1 calc R . . C13 C 0.1487(2) -0.0401(3) 0.1083(3) 0.0358(12) Uani 1 1 d . . . H7 H 0.1362 -0.0437 0.0575 0.043 Uiso 1 1 calc R . . C14 C 0.17295(18) -0.1467(2) 0.3632(2) 0.0227(9) Uani 1 1 d . . . C15 C 0.16269(18) -0.2047(2) 0.4072(2) 0.0252(10) Uani 1 1 d . . . C16 C 0.1792(2) -0.1971(2) 0.4829(3) 0.0315(11) Uani 1 1 d . . . H8 H 0.1726 -0.2349 0.5128 0.038 Uiso 1 1 calc R . . C17 C 0.2056(2) -0.1335(3) 0.5145(3) 0.0341(11) Uani 1 1 d . . . H9 H 0.2159 -0.1287 0.5653 0.041 Uiso 1 1 calc R . . C18 C 0.2168(2) -0.0768(3) 0.4708(3) 0.0332(11) Uani 1 1 d . . . H10 H 0.2355 -0.0352 0.4926 0.040 Uiso 1 1 calc R . . C19 C 0.20007(19) -0.0824(2) 0.3950(3) 0.0277(10) Uani 1 1 d . . . C20 C 0.1339(2) -0.2768(2) 0.3733(3) 0.0274(10) Uani 1 1 d . . . C21 C 0.1734(2) -0.3405(3) 0.4079(3) 0.0395(13) Uani 1 1 d . . . H11 H 0.2107 -0.3345 0.3983 0.059 Uiso 1 1 calc R . . H12 H 0.1568 -0.3856 0.3871 0.059 Uiso 1 1 calc R . . H13 H 0.1771 -0.3411 0.4600 0.059 Uiso 1 1 calc R . . C22 C 0.0764(2) -0.2838(3) 0.3961(3) 0.0334(11) Uani 1 1 d . . . H14 H 0.0835 -0.2799 0.4485 0.050 Uiso 1 1 calc R . . H15 H 0.0593 -0.3301 0.3806 0.050 Uiso 1 1 calc R . . H16 H 0.0507 -0.2457 0.3735 0.050 Uiso 1 1 calc R . . C23 C 0.2151(2) -0.0196(2) 0.3463(3) 0.0296(11) Uani 1 1 d . . . C24 C 0.2812(2) -0.0211(3) 0.3563(3) 0.0360(12) Uani 1 1 d . . . H17 H 0.2999 -0.0196 0.4077 0.054 Uiso 1 1 calc R . . H18 H 0.2928 0.0202 0.3322 0.054 Uiso 1 1 calc R . . H19 H 0.2920 -0.0649 0.3352 0.054 Uiso 1 1 calc R . . C25 C 0.1998(2) 0.0535(2) 0.3762(3) 0.0328(11) Uani 1 1 d . . . H20 H 0.1592 0.0548 0.3738 0.049 Uiso 1 1 calc R . . H21 H 0.2094 0.0923 0.3471 0.049 Uiso 1 1 calc R . . H22 H 0.2212 0.0590 0.4262 0.049 Uiso 1 1 calc R . . K1 K 0.09186(4) -0.61185(5) 0.23546(6) 0.0284(3) Uani 1 1 d . . . N1 N 0.11785(17) -0.6281(2) 0.0871(2) 0.0338(10) Uani 1 1 d . . . C26 C 0.1131(2) -0.7047(3) 0.0625(3) 0.0377(12) Uani 1 1 d . . . H23 H 0.1368 -0.7118 0.0278 0.045 Uiso 1 1 calc R . . H24 H 0.0734 -0.7147 0.0372 0.045 Uiso 1 1 calc R . . C27 C 0.1316(2) -0.7576(3) 0.1246(3) 0.0406(13) Uani 1 1 d . . . H25 H 0.1310 -0.8067 0.1056 0.049 Uiso 1 1 calc R . . H26 H 0.1706 -0.7466 0.1521 0.049 Uiso 1 1 calc R . . O1 O 0.09260(15) -0.75189(17) 0.1714(2) 0.0378(8) Uani 1 1 d . . . C28 C 0.0972(2) -0.8112(3) 0.2210(3) 0.0413(13) Uani 1 1 d . . . H27 H 0.1369 -0.8157 0.2493 0.050 Uiso 1 1 calc R . . H28 H 0.0866 -0.8559 0.1937 0.050 Uiso 1 1 calc R . . C29 C 0.0594(2) -0.7997(3) 0.2706(3) 0.0401(13) Uani 1 1 d . . . H29 H 0.0203 -0.7908 0.2424 0.048 Uiso 1 1 calc R . . H30 H 0.0592 -0.8429 0.3003 0.048 Uiso 1 1 calc R . . O2 O 0.07950(15) -0.73912(17) 0.31685(19) 0.0364(8) Uani 1 1 d . . . C30 C 0.0443(2) -0.7280(3) 0.3675(3) 0.0400(13) Uani 1 1 d . . . H31 H 0.0427 -0.7721 0.3952 0.048 Uiso 1 1 calc R . . H32 H 0.0053 -0.7155 0.3411 0.048 Uiso 1 1 calc R . . C31 C 0.0700(2) -0.6672(3) 0.4186(3) 0.0411(13) Uani 1 1 d . . . H33 H 0.0518 -0.6664 0.4595 0.049 Uiso 1 1 calc R . . H34 H 0.1107 -0.6767 0.4383 0.049 Uiso 1 1 calc R . . N2 N 0.06316(17) -0.5956(2) 0.3831(2) 0.0322(9) Uani 1 1 d . . . C32 C 0.1779(2) -0.6039(3) 0.0964(3) 0.0391(13) Uani 1 1 d . . . H35 H 0.1849 -0.5961 0.0482 0.047 Uiso 1 1 calc R . . H36 H 0.2034 -0.6426 0.1199 0.047 Uiso 1 1 calc R . . C33 C 0.1935(2) -0.5353(3) 0.1409(3) 0.0386(12) Uani 1 1 d . . . H37 H 0.2320 -0.5197 0.1393 0.046 Uiso 1 1 calc R . . H38 H 0.1666 -0.4968 0.1204 0.046 Uiso 1 1 calc R . . O3 O 0.19157(14) -0.54899(17) 0.21478(18) 0.0329(8) Uani 1 1 d . . . C34 C 0.2176(2) -0.4914(3) 0.2626(3) 0.0374(12) Uani 1 1 d . . . H39 H 0.1947 -0.4475 0.2513 0.045 Uiso 1 1 calc R . . H40 H 0.2560 -0.4815 0.2562 0.045 Uiso 1 1 calc R . . C35 C 0.2211(2) -0.5146(3) 0.3400(3) 0.0372(12) Uani 1 1 d . . . H41 H 0.2436 -0.5589 0.3509 0.045 Uiso 1 1 calc R . . H42 H 0.2398 -0.4771 0.3738 0.045 Uiso 1 1 calc R . . O4 O 0.16479(13) -0.52680(17) 0.34859(18) 0.0319(8) Uani 1 1 d . . . C36 C 0.1639(2) -0.5485(3) 0.4213(3) 0.0382(12) Uani 1 1 d . . . H43 H 0.1887 -0.5168 0.4567 0.046 Uiso 1 1 calc R . . H44 H 0.1781 -0.5979 0.4302 0.046 Uiso 1 1 calc R . . C37 C 0.1033(2) -0.5440(3) 0.4297(3) 0.0384(12) Uani 1 1 d . . . H45 H 0.1035 -0.5532 0.4807 0.046 Uiso 1 1 calc R . . H46 H 0.0891 -0.4950 0.4180 0.046 Uiso 1 1 calc R . . C38 C 0.0775(2) -0.5837(3) 0.0323(3) 0.0375(12) Uani 1 1 d . . . H47 H 0.0796 -0.5987 -0.0165 0.045 Uiso 1 1 calc R . . H48 H 0.0893 -0.5331 0.0385 0.045 Uiso 1 1 calc R . . C39 C 0.0166(2) -0.5899(3) 0.0385(3) 0.0350(12) Uani 1 1 d . . . H49 H -0.0092 -0.5674 -0.0037 0.042 Uiso 1 1 calc R . . H50 H 0.0060 -0.6407 0.0400 0.042 Uiso 1 1 calc R . . O5 O 0.01195(13) -0.55425(18) 0.10424(18) 0.0339(8) Uani 1 1 d . . . C40 C -0.0441(2) -0.5599(3) 0.1168(3) 0.0394(13) Uani 1 1 d . . . H51 H -0.0528 -0.6104 0.1244 0.047 Uiso 1 1 calc R . . H52 H -0.0726 -0.5419 0.0745 0.047 Uiso 1 1 calc R . . C41 C -0.0458(2) -0.5162(3) 0.1829(3) 0.0384(12) Uani 1 1 d . . . H53 H -0.0328 -0.4670 0.1775 0.046 Uiso 1 1 calc R . . H54 H -0.0850 -0.5138 0.1887 0.046 Uiso 1 1 calc R . . O6 O -0.00952(14) -0.54925(17) 0.24546(19) 0.0342(8) Uani 1 1 d . . . C42 C -0.0134(2) -0.5145(3) 0.3123(3) 0.0384(12) Uani 1 1 d . . . H55 H -0.0524 -0.4976 0.3086 0.046 Uiso 1 1 calc R . . H56 H 0.0124 -0.4730 0.3222 0.046 Uiso 1 1 calc R . . C43 C 0.0034(2) -0.5695(3) 0.3727(3) 0.0401(13) Uani 1 1 d . . . H57 H -0.0010 -0.5480 0.4182 0.048 Uiso 1 1 calc R . . H58 H -0.0227 -0.6107 0.3616 0.048 Uiso 1 1 calc R . . B2 B 0.3504(2) -0.5906(3) 0.2479(3) 0.0240(11) Uani 1 1 d . . . C44 C 0.36354(18) -0.5194(2) 0.2162(3) 0.0246(10) Uani 1 1 d . . . C45 C 0.35051(19) -0.5118(2) 0.1377(3) 0.0298(11) Uani 1 1 d . . . C46 C 0.32941(19) -0.5720(3) 0.0924(3) 0.0295(11) Uani 1 1 d . . . H59 H 0.3223 -0.5662 0.0418 0.035 Uiso 1 1 calc R . . C47 C 0.31861(19) -0.6404(3) 0.1201(3) 0.0285(11) Uani 1 1 d . . . C48 C 0.32623(19) -0.6518(2) 0.1972(3) 0.0275(10) Uani 1 1 d . . . C49 C 0.38818(19) -0.4608(2) 0.2626(3) 0.0261(10) Uani 1 1 d . . . C50 C 0.39801(19) -0.3954(2) 0.2323(3) 0.0292(11) Uani 1 1 d . . . H60 H 0.4144 -0.3570 0.2625 0.035 Uiso 1 1 calc R . . C51 C 0.3831(2) -0.3866(3) 0.1548(3) 0.0362(12) Uani 1 1 d . . . H61 H 0.3891 -0.3418 0.1348 0.043 Uiso 1 1 calc R . . C52 C 0.3603(2) -0.4424(3) 0.1091(3) 0.0336(11) Uani 1 1 d . . . H62 H 0.3509 -0.4351 0.0586 0.040 Uiso 1 1 calc R . . C53 C 0.31215(19) -0.7187(2) 0.2255(3) 0.0272(10) Uani 1 1 d . . . C54 C 0.2927(2) -0.7756(3) 0.1776(3) 0.0353(12) Uani 1 1 d . . . H63 H 0.2837 -0.8201 0.1955 0.042 Uiso 1 1 calc R . . C55 C 0.2867(2) -0.7661(3) 0.1019(3) 0.0400(13) Uani 1 1 d . . . H64 H 0.2747 -0.8052 0.0706 0.048 Uiso 1 1 calc R . . C56 C 0.2978(2) -0.7010(3) 0.0728(3) 0.0356(12) Uani 1 1 d . . . H65 H 0.2920 -0.6960 0.0222 0.043 Uiso 1 1 calc R . . C57 C 0.36190(19) -0.6000(2) 0.3306(2) 0.0252(10) Uani 1 1 d . . . C58 C 0.38889(19) -0.5434(2) 0.3780(3) 0.0275(10) Uani 1 1 d . . . C59 C 0.4011(2) -0.5540(3) 0.4525(3) 0.0304(11) Uani 1 1 d . . . H66 H 0.4203 -0.5180 0.4838 0.036 Uiso 1 1 calc R . . C60 C 0.3848(2) -0.6185(3) 0.4819(3) 0.0385(12) Uani 1 1 d . . . H67 H 0.3925 -0.6246 0.5325 0.046 Uiso 1 1 calc R . . C61 C 0.3573(2) -0.6734(3) 0.4355(3) 0.0379(12) Uani 1 1 d . . . H68 H 0.3463 -0.7159 0.4552 0.046 Uiso 1 1 calc R . . C62 C 0.34605(19) -0.6653(2) 0.3595(3) 0.0264(10) Uani 1 1 d . . . C63 C 0.4058(2) -0.4702(2) 0.3470(3) 0.0282(10) Uani 1 1 d . . . C64 C 0.3788(2) -0.4087(3) 0.3825(3) 0.0376(12) Uani 1 1 d . . . H69 H 0.3375 -0.4113 0.3660 0.056 Uiso 1 1 calc R . . H70 H 0.3919 -0.3627 0.3687 0.056 Uiso 1 1 calc R . . H71 H 0.3900 -0.4138 0.4349 0.056 Uiso 1 1 calc R . . C65 C 0.4721(2) -0.4639(3) 0.3714(3) 0.0393(13) Uani 1 1 d . . . H72 H 0.4842 -0.4658 0.4240 0.059 Uiso 1 1 calc R . . H73 H 0.4841 -0.4186 0.3544 0.059 Uiso 1 1 calc R . . H74 H 0.4893 -0.5035 0.3509 0.059 Uiso 1 1 calc R . . C66 C 0.31291(19) -0.7257(2) 0.3087(3) 0.0280(11) Uani 1 1 d . . . C67 C 0.2488(2) -0.7214(3) 0.3132(3) 0.0391(13) Uani 1 1 d . . . H75 H 0.2470 -0.7228 0.3637 0.059 Uiso 1 1 calc R . . H76 H 0.2279 -0.7619 0.2875 0.059 Uiso 1 1 calc R . . H77 H 0.2320 -0.6769 0.2912 0.059 Uiso 1 1 calc R . . C68 C 0.3363(2) -0.8006(2) 0.3388(3) 0.0396(13) Uani 1 1 d . . . H78 H 0.3771 -0.8025 0.3430 0.059 Uiso 1 1 calc R . . H79 H 0.3175 -0.8380 0.3059 0.059 Uiso 1 1 calc R . . H80 H 0.3288 -0.8079 0.3863 0.059 Uiso 1 1 calc R . . K2 K 0.40926(4) -0.13648(5) 0.26781(6) 0.0294(3) Uani 1 1 d . . . N3 N 0.32954(17) -0.1193(2) 0.1166(2) 0.0315(9) Uani 1 1 d . . . C69 C 0.3250(2) -0.0430(3) 0.0906(3) 0.0375(12) Uani 1 1 d . . . H81 H 0.2877 -0.0359 0.0566 0.045 Uiso 1 1 calc R . . H82 H 0.3545 -0.0340 0.0642 0.045 Uiso 1 1 calc R . . C70 C 0.3317(2) 0.0111(3) 0.1519(3) 0.0379(12) Uani 1 1 d . . . H83 H 0.3255 0.0601 0.1322 0.046 Uiso 1 1 calc R . . H84 H 0.3036 0.0016 0.1804 0.046 Uiso 1 1 calc R . . O7 O 0.38846(15) 0.00436(17) 0.19708(19) 0.0363(8) Uani 1 1 d . . . C71 C 0.4012(3) 0.0620(3) 0.2493(3) 0.0439(14) Uani 1 1 d . . . H85 H 0.3722 0.0636 0.2776 0.053 Uiso 1 1 calc R . . H86 H 0.4006 0.1081 0.2241 0.053 Uiso 1 1 calc R . . C72 C 0.4587(3) 0.0502(3) 0.2990(3) 0.0465(14) Uani 1 1 d . . . H87 H 0.4870 0.0421 0.2705 0.056 Uiso 1 1 calc R . . H88 H 0.4702 0.0929 0.3294 0.056 Uiso 1 1 calc R . . O8 O 0.45634(15) -0.01096(17) 0.34386(19) 0.0368(8) Uani 1 1 d . . . C73 C 0.5109(2) -0.0262(3) 0.3924(3) 0.0400(13) Uani 1 1 d . . . H89 H 0.5279 0.0185 0.4155 0.048 Uiso 1 1 calc R . . H90 H 0.5367 -0.0466 0.3650 0.048 Uiso 1 1 calc R . . C74 C 0.5031(2) -0.0790(3) 0.4499(3) 0.0391(12) Uani 1 1 d . . . H91 H 0.5374 -0.0787 0.4901 0.047 Uiso 1 1 calc R . . H92 H 0.4708 -0.0636 0.4690 0.047 Uiso 1 1 calc R . . N4 N 0.49254(17) -0.1536(2) 0.4208(2) 0.0335(10) Uani 1 1 d . . . C75 C 0.2722(2) -0.1445(3) 0.1229(3) 0.0375(12) Uani 1 1 d . . . H93 H 0.2484 -0.1534 0.0739 0.045 Uiso 1 1 calc R . . H94 H 0.2541 -0.1057 0.1444 0.045 Uiso 1 1 calc R . . C76 C 0.2726(2) -0.2124(3) 0.1682(3) 0.0352(12) Uani 1 1 d . . . H95 H 0.2334 -0.2286 0.1647 0.042 Uiso 1 1 calc R . . H96 H 0.2932 -0.2510 0.1502 0.042 Uiso 1 1 calc R . . O9 O 0.30039(14) -0.19589(17) 0.24272(19) 0.0344(8) Uani 1 1 d . . . C77 C 0.2918(2) -0.2525(3) 0.2917(3) 0.0358(12) Uani 1 1 d . . . H97 H 0.3117 -0.2964 0.2828 0.043 Uiso 1 1 calc R . . H98 H 0.2510 -0.2635 0.2832 0.043 Uiso 1 1 calc R . . C78 C 0.3148(2) -0.2277(3) 0.3687(3) 0.0338(11) Uani 1 1 d . . . H99 H 0.2954 -0.1834 0.3774 0.041 Uiso 1 1 calc R . . H100 H 0.3081 -0.2646 0.4026 0.041 Uiso 1 1 calc R . . O10 O 0.37523(13) -0.21483(17) 0.37987(18) 0.0331(8) Uani 1 1 d . . . C79 C 0.3999(2) -0.1849(3) 0.4500(3) 0.0392(12) Uani 1 1 d . . . H101 H 0.3839 -0.2085 0.4868 0.047 Uiso 1 1 calc R . . H102 H 0.3912 -0.1333 0.4501 0.047 Uiso 1 1 calc R . . C80 C 0.4640(2) -0.1962(3) 0.4673(3) 0.0388(12) Uani 1 1 d . . . H103 H 0.4804 -0.1832 0.5182 0.047 Uiso 1 1 calc R . . H104 H 0.4718 -0.2473 0.4616 0.047 Uiso 1 1 calc R . . C81 C 0.3520(2) -0.1652(3) 0.0665(3) 0.0347(12) Uani 1 1 d . . . H105 H 0.3338 -0.1517 0.0163 0.042 Uiso 1 1 calc R . . H106 H 0.3424 -0.2156 0.0734 0.042 Uiso 1 1 calc R . . C82 C 0.4165(2) -0.1576(3) 0.0794(3) 0.0355(12) Uani 1 1 d . . . H107 H 0.4291 -0.1771 0.0379 0.043 Uiso 1 1 calc R . . H108 H 0.4273 -0.1067 0.0849 0.043 Uiso 1 1 calc R . . O11 O 0.44309(13) -0.19634(17) 0.14418(18) 0.0318(8) Uani 1 1 d . . . C83 C 0.50421(19) -0.1942(3) 0.1597(3) 0.0377(12) Uani 1 1 d . . . H109 H 0.5176 -0.1444 0.1681 0.045 Uiso 1 1 calc R . . H110 H 0.5173 -0.2133 0.1184 0.045 Uiso 1 1 calc R . . C84 C 0.5280(2) -0.2389(3) 0.2264(3) 0.0361(12) Uani 1 1 d . . . H111 H 0.5115 -0.2874 0.2200 0.043 Uiso 1 1 calc R . . H112 H 0.5695 -0.2432 0.2344 0.043 Uiso 1 1 calc R . . O12 O 0.51438(14) -0.20513(18) 0.28717(18) 0.0351(8) Uani 1 1 d . . . C85 C 0.5389(2) -0.2416(3) 0.3554(3) 0.0369(12) Uani 1 1 d . . . H113 H 0.5757 -0.2632 0.3541 0.044 Uiso 1 1 calc R . . H114 H 0.5133 -0.2798 0.3637 0.044 Uiso 1 1 calc R . . C86 C 0.5470(2) -0.1871(3) 0.4144(3) 0.0372(12) Uani 1 1 d . . . H115 H 0.5727 -0.1494 0.4052 0.045 Uiso 1 1 calc R . . H116 H 0.5653 -0.2102 0.4607 0.045 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.022(3) 0.023(3) 0.034(3) 0.004(2) 0.011(2) 0.006(2) C1 0.018(2) 0.025(2) 0.033(3) 0.002(2) 0.0056(19) 0.0037(18) C2 0.022(2) 0.027(3) 0.038(3) -0.003(2) 0.007(2) 0.004(2) C3 0.031(3) 0.029(3) 0.033(3) 0.000(2) 0.011(2) 0.007(2) C4 0.024(2) 0.034(3) 0.033(3) 0.004(2) 0.010(2) 0.011(2) C5 0.022(2) 0.025(2) 0.037(3) 0.004(2) 0.006(2) 0.0061(19) C6 0.024(2) 0.024(2) 0.030(2) 0.000(2) 0.0099(19) 0.0011(19) C7 0.028(3) 0.028(3) 0.041(3) -0.001(2) 0.011(2) 0.002(2) C8 0.031(3) 0.026(3) 0.047(3) -0.012(2) 0.008(2) -0.003(2) C9 0.025(3) 0.037(3) 0.035(3) -0.004(2) 0.004(2) 0.003(2) C10 0.024(2) 0.023(2) 0.038(3) 0.007(2) 0.011(2) 0.0032(19) C11 0.028(3) 0.023(2) 0.049(3) 0.005(2) 0.014(2) 0.005(2) C12 0.040(3) 0.024(3) 0.046(3) 0.013(2) 0.021(2) 0.011(2) C13 0.044(3) 0.034(3) 0.033(3) 0.007(2) 0.017(2) 0.017(2) C14 0.016(2) 0.021(2) 0.032(2) 0.0000(19) 0.0080(18) 0.0026(18) C15 0.019(2) 0.021(2) 0.035(3) -0.001(2) 0.0077(19) -0.0017(18) C16 0.037(3) 0.020(2) 0.038(3) 0.006(2) 0.011(2) -0.006(2) C17 0.042(3) 0.029(3) 0.031(3) 0.000(2) 0.008(2) -0.002(2) C18 0.033(3) 0.029(3) 0.034(3) -0.004(2) 0.000(2) -0.005(2) C19 0.024(2) 0.020(2) 0.041(3) 0.005(2) 0.010(2) 0.0020(19) C20 0.028(3) 0.021(2) 0.034(3) 0.002(2) 0.007(2) -0.0033(19) C21 0.038(3) 0.021(2) 0.055(3) 0.001(2) 0.003(2) -0.002(2) C22 0.033(3) 0.033(3) 0.037(3) 0.003(2) 0.014(2) -0.007(2) C23 0.025(2) 0.020(2) 0.044(3) 0.005(2) 0.007(2) -0.0015(19) C24 0.028(3) 0.030(3) 0.049(3) 0.009(2) 0.007(2) -0.003(2) C25 0.035(3) 0.019(2) 0.044(3) 0.001(2) 0.009(2) -0.003(2) K1 0.0278(6) 0.0195(5) 0.0373(6) 0.0001(4) 0.0068(4) 0.0005(4) N1 0.030(2) 0.028(2) 0.044(3) -0.0038(19) 0.0101(19) 0.0042(18) C26 0.046(3) 0.030(3) 0.040(3) -0.009(2) 0.017(2) 0.005(2) C27 0.041(3) 0.034(3) 0.049(3) -0.011(2) 0.015(3) 0.007(2) O1 0.037(2) 0.0213(17) 0.053(2) 0.0032(16) 0.0063(17) 0.0081(15) C28 0.043(3) 0.015(2) 0.063(4) -0.001(2) 0.006(3) 0.001(2) C29 0.040(3) 0.022(2) 0.051(3) 0.003(2) -0.003(3) -0.006(2) O2 0.039(2) 0.0211(17) 0.046(2) 0.0034(15) 0.0030(16) -0.0072(15) C30 0.050(3) 0.028(3) 0.042(3) 0.010(2) 0.010(3) -0.009(2) C31 0.046(3) 0.038(3) 0.038(3) 0.007(2) 0.008(2) -0.011(3) N2 0.039(2) 0.024(2) 0.032(2) 0.0005(17) 0.0065(18) -0.0068(18) C32 0.034(3) 0.042(3) 0.046(3) -0.005(3) 0.019(2) 0.008(2) C33 0.033(3) 0.035(3) 0.050(3) 0.000(2) 0.015(2) -0.001(2) O3 0.0323(19) 0.0279(17) 0.040(2) -0.0069(15) 0.0116(15) -0.0054(14) C34 0.028(3) 0.028(3) 0.060(3) -0.015(2) 0.019(2) -0.003(2) C35 0.024(3) 0.031(3) 0.056(3) -0.015(2) 0.010(2) -0.002(2) O4 0.0263(18) 0.0306(18) 0.0393(19) -0.0057(15) 0.0091(15) -0.0049(14) C36 0.039(3) 0.030(3) 0.041(3) -0.004(2) 0.001(2) -0.006(2) C37 0.044(3) 0.033(3) 0.037(3) -0.002(2) 0.009(2) -0.006(2) C38 0.038(3) 0.038(3) 0.038(3) 0.002(2) 0.011(2) 0.007(2) C39 0.040(3) 0.030(3) 0.032(3) 0.004(2) 0.003(2) 0.003(2) O5 0.0258(18) 0.0326(19) 0.043(2) -0.0012(16) 0.0084(15) -0.0008(14) C40 0.023(3) 0.039(3) 0.053(3) 0.014(3) 0.002(2) 0.000(2) C41 0.033(3) 0.031(3) 0.052(3) 0.014(2) 0.012(2) 0.009(2) O6 0.0293(19) 0.0291(18) 0.044(2) 0.0009(16) 0.0086(15) 0.0067(15) C42 0.038(3) 0.030(3) 0.050(3) -0.007(2) 0.016(2) -0.008(2) C43 0.037(3) 0.042(3) 0.046(3) -0.006(3) 0.019(2) -0.009(2) B2 0.019(3) 0.022(3) 0.032(3) -0.001(2) 0.007(2) 0.002(2) C44 0.016(2) 0.020(2) 0.039(3) 0.002(2) 0.0085(19) 0.0017(18) C45 0.020(2) 0.025(2) 0.044(3) 0.004(2) 0.008(2) 0.0029(19) C46 0.022(2) 0.035(3) 0.032(3) -0.003(2) 0.0066(19) 0.004(2) C47 0.022(2) 0.031(3) 0.034(3) -0.011(2) 0.009(2) 0.004(2) C48 0.026(2) 0.022(2) 0.038(3) -0.004(2) 0.013(2) 0.0016(19) C49 0.026(2) 0.018(2) 0.036(3) 0.0056(19) 0.010(2) 0.0077(19) C50 0.023(2) 0.018(2) 0.046(3) 0.005(2) 0.009(2) 0.0020(19) C51 0.034(3) 0.021(2) 0.055(3) 0.015(2) 0.015(2) 0.004(2) C52 0.028(3) 0.037(3) 0.037(3) 0.011(2) 0.010(2) 0.005(2) C53 0.021(2) 0.017(2) 0.046(3) -0.006(2) 0.012(2) -0.0005(18) C54 0.032(3) 0.021(2) 0.053(3) -0.001(2) 0.011(2) 0.004(2) C55 0.039(3) 0.027(3) 0.051(3) -0.013(2) 0.007(2) 0.002(2) C56 0.032(3) 0.036(3) 0.040(3) -0.009(2) 0.011(2) 0.007(2) C57 0.023(2) 0.020(2) 0.033(3) -0.0015(19) 0.0087(19) 0.0040(18) C58 0.024(2) 0.023(2) 0.036(3) 0.005(2) 0.008(2) 0.0064(19) C59 0.029(3) 0.026(2) 0.033(3) -0.002(2) 0.002(2) -0.002(2) C60 0.046(3) 0.033(3) 0.034(3) 0.009(2) 0.004(2) 0.003(2) C61 0.045(3) 0.025(3) 0.046(3) 0.006(2) 0.015(2) 0.000(2) C62 0.021(2) 0.021(2) 0.039(3) 0.004(2) 0.012(2) 0.0018(18) C63 0.026(2) 0.020(2) 0.037(3) 0.000(2) 0.005(2) 0.0004(19) C64 0.050(3) 0.023(3) 0.039(3) 0.001(2) 0.009(2) 0.003(2) C65 0.027(3) 0.033(3) 0.052(3) 0.008(2) -0.001(2) -0.009(2) C66 0.025(2) 0.017(2) 0.046(3) -0.001(2) 0.017(2) -0.0010(19) C67 0.033(3) 0.033(3) 0.052(3) -0.014(2) 0.013(2) -0.008(2) C68 0.053(3) 0.018(2) 0.053(3) 0.003(2) 0.022(3) 0.003(2) K2 0.0286(6) 0.0213(5) 0.0394(6) -0.0012(4) 0.0107(5) 0.0003(4) N3 0.028(2) 0.026(2) 0.041(2) 0.0028(18) 0.0084(18) 0.0035(17) C69 0.042(3) 0.033(3) 0.037(3) 0.008(2) 0.009(2) 0.004(2) C70 0.035(3) 0.025(3) 0.054(3) 0.002(2) 0.011(2) 0.011(2) O7 0.037(2) 0.0246(17) 0.050(2) -0.0027(16) 0.0163(17) 0.0021(15) C71 0.060(4) 0.015(2) 0.061(4) 0.001(2) 0.024(3) 0.002(2) C72 0.062(4) 0.025(3) 0.058(4) -0.002(3) 0.025(3) -0.010(3) O8 0.044(2) 0.0218(17) 0.048(2) -0.0020(15) 0.0185(17) -0.0084(15) C73 0.039(3) 0.028(3) 0.055(3) -0.011(2) 0.015(3) -0.005(2) C74 0.044(3) 0.032(3) 0.042(3) -0.006(2) 0.010(2) -0.007(2) N4 0.031(2) 0.029(2) 0.040(2) -0.0024(19) 0.0089(18) -0.0020(18) C75 0.031(3) 0.039(3) 0.042(3) 0.004(2) 0.007(2) 0.001(2) C76 0.029(3) 0.033(3) 0.042(3) -0.006(2) 0.005(2) -0.003(2) O9 0.0292(18) 0.0269(18) 0.045(2) 0.0079(15) 0.0055(15) -0.0029(14) C77 0.021(2) 0.029(3) 0.059(3) 0.010(2) 0.013(2) -0.003(2) C78 0.026(3) 0.030(3) 0.047(3) 0.008(2) 0.013(2) 0.002(2) O10 0.0258(18) 0.0306(18) 0.043(2) 0.0012(15) 0.0085(15) 0.0011(14) C79 0.042(3) 0.034(3) 0.045(3) 0.003(2) 0.017(2) -0.001(2) C80 0.037(3) 0.040(3) 0.037(3) 0.006(2) 0.006(2) -0.002(2) C81 0.040(3) 0.027(3) 0.037(3) -0.003(2) 0.010(2) 0.000(2) C82 0.046(3) 0.025(3) 0.038(3) -0.002(2) 0.015(2) 0.002(2) O11 0.0270(18) 0.0262(17) 0.043(2) -0.0007(15) 0.0096(15) 0.0010(14) C83 0.017(2) 0.041(3) 0.058(3) -0.012(3) 0.015(2) -0.004(2) C84 0.027(3) 0.033(3) 0.051(3) -0.009(2) 0.014(2) 0.004(2) O12 0.0318(19) 0.0327(19) 0.041(2) -0.0023(16) 0.0095(15) 0.0087(15) C85 0.027(3) 0.032(3) 0.051(3) 0.004(2) 0.008(2) 0.008(2) C86 0.028(3) 0.039(3) 0.043(3) 0.000(2) 0.006(2) -0.003(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 C1 1.492(7) . ? B1 C5 1.495(7) . ? B1 C14 1.534(7) . ? C1 C6 1.427(6) . ? C1 C2 1.435(7) . ? C2 C3 1.419(7) . ? C2 C9 1.425(7) . ? C3 C4 1.420(7) . ? C3 H1 0.9300 . ? C4 C5 1.430(7) . ? C4 C13 1.434(7) . ? C5 C10 1.417(6) . ? C6 C7 1.377(6) . ? C6 C20 1.543(6) . ? C7 C8 1.400(7) . ? C7 H2 0.9300 . ? C8 C9 1.370(7) . ? C8 H3 0.9300 . ? C9 H4 0.9300 . ? C10 C11 1.377(6) . ? C10 C23 1.551(7) . ? C11 C12 1.405(7) . ? C11 H5 0.9300 . ? C12 C13 1.365(7) . ? C12 H6 0.9300 . ? C13 H7 0.9300 . ? C14 C15 1.407(6) . ? C14 C19 1.410(6) . ? C15 C16 1.387(7) . ? C15 C20 1.556(6) . ? C16 C17 1.392(6) . ? C16 H8 0.9300 . ? C17 C18 1.391(7) . ? C17 H9 0.9300 . ? C18 C19 1.385(7) . ? C18 H10 0.9300 . ? C19 C23 1.567(6) . ? C20 C22 1.540(6) . ? C20 C21 1.545(6) . ? C21 H11 0.9600 . ? C21 H12 0.9600 . ? C21 H13 0.9600 . ? C22 H14 0.9600 . ? C22 H15 0.9600 . ? C22 H16 0.9600 . ? C23 C25 1.534(6) . ? C23 C24 1.545(6) . ? C24 H17 0.9600 . ? C24 H18 0.9600 . ? C24 H19 0.9600 . ? C25 H20 0.9600 . ? C25 H21 0.9600 . ? C25 H22 0.9600 . ? K1 O6 2.730(3) . ? K1 O3 2.759(3) . ? K1 O1 2.844(3) . ? K1 O2 2.849(3) . ? K1 O4 2.863(4) . ? K1 O5 2.924(4) . ? K1 N1 3.014(5) . ? K1 N2 3.029(5) . ? N1 C32 1.472(6) . ? N1 C38 1.474(6) . ? N1 C26 1.477(6) . ? C26 C27 1.501(7) . ? C26 H23 0.9700 . ? C26 H24 0.9700 . ? C27 O1 1.431(6) . ? C27 H25 0.9700 . ? C27 H26 0.9700 . ? O1 C28 1.421(6) . ? C28 C29 1.463(8) . ? C28 H27 0.9700 . ? C28 H28 0.9700 . ? C29 O2 1.422(6) . ? C29 H29 0.9700 . ? C29 H30 0.9700 . ? O2 C30 1.430(6) . ? C30 C31 1.504(7) . ? C30 H31 0.9700 . ? C30 H32 0.9700 . ? C31 N2 1.468(6) . ? C31 H33 0.9700 . ? C31 H34 0.9700 . ? N2 C43 1.474(6) . ? N2 C37 1.475(6) . ? C32 C33 1.509(7) . ? C32 H35 0.9700 . ? C32 H36 0.9700 . ? C33 O3 1.423(6) . ? C33 H37 0.9700 . ? C33 H38 0.9700 . ? O3 C34 1.429(6) . ? C34 C35 1.498(7) . ? C34 H39 0.9700 . ? C34 H40 0.9700 . ? C35 O4 1.411(5) . ? C35 H41 0.9700 . ? C35 H42 0.9700 . ? O4 C36 1.428(6) . ? C36 C37 1.496(7) . ? C36 H43 0.9700 . ? C36 H44 0.9700 . ? C37 H45 0.9700 . ? C37 H46 0.9700 . ? C38 C39 1.492(7) . ? C38 H47 0.9700 . ? C38 H48 0.9700 . ? C39 O5 1.426(6) . ? C39 H49 0.9700 . ? C39 H50 0.9700 . ? O5 C40 1.419(6) . ? C40 C41 1.489(7) . ? C40 H51 0.9700 . ? C40 H52 0.9700 . ? C41 O6 1.416(6) . ? C41 H53 0.9700 . ? C41 H54 0.9700 . ? O6 C42 1.432(6) . ? C42 C43 1.499(7) . ? C42 H55 0.9700 . ? C42 H56 0.9700 . ? C43 H57 0.9700 . ? C43 H58 0.9700 . ? B2 C48 1.495(7) . ? B2 C44 1.502(7) . ? B2 C57 1.520(7) . ? C44 C49 1.420(6) . ? C44 C45 1.438(7) . ? C45 C46 1.411(7) . ? C45 C52 1.426(6) . ? C46 C47 1.409(7) . ? C46 H59 0.9300 . ? C47 C48 1.430(7) . ? C47 C56 1.436(6) . ? C48 C53 1.413(6) . ? C49 C50 1.374(6) . ? C49 C63 1.549(7) . ? C50 C51 1.422(7) . ? C50 H60 0.9300 . ? C51 C52 1.364(7) . ? C51 H61 0.9300 . ? C52 H62 0.9300 . ? C53 C54 1.385(7) . ? C53 C66 1.564(7) . ? C54 C55 1.404(7) . ? C54 H63 0.9300 . ? C55 C56 1.369(7) . ? C55 H64 0.9300 . ? C56 H65 0.9300 . ? C57 C62 1.407(6) . ? C57 C58 1.418(6) . ? C58 C59 1.372(7) . ? C58 C63 1.559(6) . ? C59 C60 1.402(7) . ? C59 H66 0.9300 . ? C60 C61 1.391(7) . ? C60 H67 0.9300 . ? C61 C62 1.393(7) . ? C61 H68 0.9300 . ? C62 C66 1.550(6) . ? C63 C64 1.532(6) . ? C63 C65 1.542(6) . ? C64 H69 0.9600 . ? C64 H70 0.9600 . ? C64 H71 0.9600 . ? C65 H72 0.9600 . ? C65 H73 0.9600 . ? C65 H74 0.9600 . ? C66 C68 1.541(6) . ? C66 C67 1.556(6) . ? C67 H75 0.9600 . ? C67 H76 0.9600 . ? C67 H77 0.9600 . ? C68 H78 0.9600 . ? C68 H79 0.9600 . ? C68 H80 0.9600 . ? K2 O9 2.755(3) . ? K2 O12 2.755(3) . ? K2 O8 2.802(3) . ? K2 O10 2.828(4) . ? K2 O11 2.858(4) . ? K2 O7 2.898(3) . ? K2 N3 3.026(5) . ? K2 N4 3.087(5) . ? N3 C81 1.460(6) . ? N3 C75 1.479(6) . ? N3 C69 1.482(6) . ? C69 C70 1.501(7) . ? C69 H81 0.9700 . ? C69 H82 0.9700 . ? C70 O7 1.419(6) . ? C70 H83 0.9700 . ? C70 H84 0.9700 . ? O7 C71 1.426(6) . ? C71 C72 1.476(8) . ? C71 H85 0.9700 . ? C71 H86 0.9700 . ? C72 O8 1.415(6) . ? C72 H87 0.9700 . ? C72 H88 0.9700 . ? O8 C73 1.425(6) . ? C73 C74 1.497(7) . ? C73 H89 0.9700 . ? C73 H90 0.9700 . ? C74 N4 1.476(6) . ? C74 H91 0.9700 . ? C74 H92 0.9700 . ? N4 C80 1.460(6) . ? N4 C86 1.472(6) . ? C75 C76 1.509(7) . ? C75 H93 0.9700 . ? C75 H94 0.9700 . ? C76 O9 1.429(6) . ? C76 H95 0.9700 . ? C76 H96 0.9700 . ? O9 C77 1.437(6) . ? C77 C78 1.489(7) . ? C77 H97 0.9700 . ? C77 H98 0.9700 . ? C78 O10 1.428(5) . ? C78 H99 0.9700 . ? C78 H100 0.9700 . ? O10 C79 1.417(6) . ? C79 C80 1.502(7) . ? C79 H101 0.9700 . ? C79 H102 0.9700 . ? C80 H103 0.9700 . ? C80 H104 0.9700 . ? C81 C82 1.509(7) . ? C81 H105 0.9700 . ? C81 H106 0.9700 . ? C82 O11 1.419(6) . ? C82 H107 0.9700 . ? C82 H108 0.9700 . ? O11 C83 1.419(5) . ? C83 C84 1.492(7) . ? C83 H109 0.9700 . ? C83 H110 0.9700 . ? C84 O12 1.405(6) . ? C84 H111 0.9700 . ? C84 H112 0.9700 . ? O12 C85 1.439(6) . ? C85 C86 1.471(7) . ? C85 H113 0.9700 . ? C85 H114 0.9700 . ? C86 H115 0.9700 . ? C86 H116 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 B1 C5 119.7(4) . . ? C1 B1 C14 120.6(4) . . ? C5 B1 C14 119.7(4) . . ? C6 C1 C2 120.0(4) . . ? C6 C1 B1 121.1(4) . . ? C2 C1 B1 119.0(4) . . ? C3 C2 C9 122.5(4) . . ? C3 C2 C1 119.3(4) . . ? C9 C2 C1 118.2(4) . . ? C2 C3 C4 123.4(4) . . ? C2 C3 H1 118.3 . . ? C4 C3 H1 118.3 . . ? C3 C4 C5 120.6(4) . . ? C3 C4 C13 121.4(4) . . ? C5 C4 C13 118.0(4) . . ? C10 C5 C4 121.0(4) . . ? C10 C5 B1 121.1(4) . . ? C4 C5 B1 117.9(4) . . ? C7 C6 C1 119.2(4) . . ? C7 C6 C20 120.7(4) . . ? C1 C6 C20 120.1(4) . . ? C6 C7 C8 120.9(5) . . ? C6 C7 H2 119.5 . . ? C8 C7 H2 119.5 . . ? C9 C8 C7 121.5(4) . . ? C9 C8 H3 119.3 . . ? C7 C8 H3 119.3 . . ? C8 C9 C2 120.2(5) . . ? C8 C9 H4 119.9 . . ? C2 C9 H4 119.9 . . ? C11 C10 C5 118.7(5) . . ? C11 C10 C23 120.2(4) . . ? C5 C10 C23 120.9(4) . . ? C10 C11 C12 120.7(5) . . ? C10 C11 H5 119.6 . . ? C12 C11 H5 119.6 . . ? C13 C12 C11 122.1(4) . . ? C13 C12 H6 118.9 . . ? C11 C12 H6 118.9 . . ? C12 C13 C4 119.3(5) . . ? C12 C13 H7 120.3 . . ? C4 C13 H7 120.3 . . ? C15 C14 C19 121.0(4) . . ? C15 C14 B1 119.0(4) . . ? C19 C14 B1 120.0(4) . . ? C16 C15 C14 118.6(4) . . ? C16 C15 C20 119.5(4) . . ? C14 C15 C20 121.9(4) . . ? C15 C16 C17 120.6(4) . . ? C15 C16 H8 119.7 . . ? C17 C16 H8 119.7 . . ? C18 C17 C16 120.6(5) . . ? C18 C17 H9 119.7 . . ? C16 C17 H9 119.7 . . ? C19 C18 C17 120.2(4) . . ? C19 C18 H10 119.9 . . ? C17 C18 H10 119.9 . . ? C18 C19 C14 119.0(4) . . ? C18 C19 C23 119.7(4) . . ? C14 C19 C23 121.1(4) . . ? C22 C20 C6 107.2(4) . . ? C22 C20 C21 108.3(4) . . ? C6 C20 C21 108.9(4) . . ? C22 C20 C15 107.0(4) . . ? C6 C20 C15 117.2(4) . . ? C21 C20 C15 108.0(4) . . ? C20 C21 H11 109.5 . . ? C20 C21 H12 109.5 . . ? H11 C21 H12 109.5 . . ? C20 C21 H13 109.5 . . ? H11 C21 H13 109.5 . . ? H12 C21 H13 109.5 . . ? C20 C22 H14 109.5 . . ? C20 C22 H15 109.5 . . ? H14 C22 H15 109.5 . . ? C20 C22 H16 109.5 . . ? H14 C22 H16 109.5 . . ? H15 C22 H16 109.5 . . ? C25 C23 C24 107.4(4) . . ? C25 C23 C10 111.0(4) . . ? C24 C23 C10 106.6(4) . . ? C25 C23 C19 108.8(4) . . ? C24 C23 C19 106.8(4) . . ? C10 C23 C19 115.8(4) . . ? C23 C24 H17 109.5 . . ? C23 C24 H18 109.5 . . ? H17 C24 H18 109.5 . . ? C23 C24 H19 109.5 . . ? H17 C24 H19 109.5 . . ? H18 C24 H19 109.5 . . ? C23 C25 H20 109.5 . . ? C23 C25 H21 109.5 . . ? H20 C25 H21 109.5 . . ? C23 C25 H22 109.5 . . ? H20 C25 H22 109.5 . . ? H21 C25 H22 109.5 . . ? O6 K1 O3 130.11(10) . . ? O6 K1 O1 120.52(10) . . ? O3 K1 O1 103.01(10) . . ? O6 K1 O2 95.73(10) . . ? O3 K1 O2 128.70(10) . . ? O1 K1 O2 59.71(11) . . ? O6 K1 O4 96.25(10) . . ? O3 K1 O4 59.01(10) . . ? O1 K1 O4 138.01(10) . . ? O2 K1 O4 100.05(11) . . ? O6 K1 O5 59.78(11) . . ? O3 K1 O5 97.99(10) . . ? O1 K1 O5 92.36(11) . . ? O2 K1 O5 128.15(10) . . ? O4 K1 O5 125.62(10) . . ? O6 K1 N1 119.44(11) . . ? O3 K1 N1 62.11(10) . . ? O1 K1 N1 59.66(11) . . ? O2 K1 N1 119.07(11) . . ? O4 K1 N1 121.02(11) . . ? O5 K1 N1 59.74(11) . . ? O6 K1 N2 59.52(11) . . ? O3 K1 N2 118.89(11) . . ? O1 K1 N2 120.21(11) . . ? O2 K1 N2 60.93(11) . . ? O4 K1 N2 59.94(11) . . ? O5 K1 N2 119.25(12) . . ? N1 K1 N2 178.84(11) . . ? C32 N1 C38 111.6(4) . . ? C32 N1 C26 108.9(4) . . ? C38 N1 C26 108.9(4) . . ? C32 N1 K1 105.9(3) . . ? C38 N1 K1 110.0(3) . . ? C26 N1 K1 111.5(3) . . ? N1 C26 C27 112.9(4) . . ? N1 C26 H23 109.0 . . ? C27 C26 H23 109.0 . . ? N1 C26 H24 109.0 . . ? C27 C26 H24 109.0 . . ? H23 C26 H24 107.8 . . ? O1 C27 C26 108.5(4) . . ? O1 C27 H25 110.0 . . ? C26 C27 H25 110.0 . . ? O1 C27 H26 110.0 . . ? C26 C27 H26 110.0 . . ? H25 C27 H26 108.4 . . ? C28 O1 C27 112.8(4) . . ? C28 O1 K1 115.1(3) . . ? C27 O1 K1 113.5(3) . . ? O1 C28 C29 110.2(4) . . ? O1 C28 H27 109.6 . . ? C29 C28 H27 109.6 . . ? O1 C28 H28 109.6 . . ? C29 C28 H28 109.6 . . ? H27 C28 H28 108.1 . . ? O2 C29 C28 109.4(4) . . ? O2 C29 H29 109.8 . . ? C28 C29 H29 109.8 . . ? O2 C29 H30 109.8 . . ? C28 C29 H30 109.8 . . ? H29 C29 H30 108.2 . . ? C29 O2 C30 110.6(4) . . ? C29 O2 K1 112.3(3) . . ? C30 O2 K1 113.2(3) . . ? O2 C30 C31 108.4(4) . . ? O2 C30 H31 110.0 . . ? C31 C30 H31 110.0 . . ? O2 C30 H32 110.0 . . ? C31 C30 H32 110.0 . . ? H31 C30 H32 108.4 . . ? N2 C31 C30 113.2(4) . . ? N2 C31 H33 108.9 . . ? C30 C31 H33 108.9 . . ? N2 C31 H34 108.9 . . ? C30 C31 H34 108.9 . . ? H33 C31 H34 107.8 . . ? C31 N2 C43 110.4(4) . . ? C31 N2 C37 108.8(4) . . ? C43 N2 C37 109.8(4) . . ? C31 N2 K1 107.6(3) . . ? C43 N2 K1 109.8(3) . . ? C37 N2 K1 110.4(3) . . ? N1 C32 C33 114.9(4) . . ? N1 C32 H35 108.5 . . ? C33 C32 H35 108.5 . . ? N1 C32 H36 108.5 . . ? C33 C32 H36 108.5 . . ? H35 C32 H36 107.5 . . ? O3 C33 C32 109.3(4) . . ? O3 C33 H37 109.8 . . ? C32 C33 H37 109.8 . . ? O3 C33 H38 109.8 . . ? C32 C33 H38 109.8 . . ? H37 C33 H38 108.3 . . ? C33 O3 C34 111.7(4) . . ? C33 O3 K1 116.5(3) . . ? C34 O3 K1 118.8(3) . . ? O3 C34 C35 108.2(4) . . ? O3 C34 H39 110.1 . . ? C35 C34 H39 110.1 . . ? O3 C34 H40 110.1 . . ? C35 C34 H40 110.1 . . ? H39 C34 H40 108.4 . . ? O4 C35 C34 109.1(4) . . ? O4 C35 H41 109.9 . . ? C34 C35 H41 109.9 . . ? O4 C35 H42 109.9 . . ? C34 C35 H42 109.9 . . ? H41 C35 H42 108.3 . . ? C35 O4 C36 113.0(4) . . ? C35 O4 K1 115.3(3) . . ? C36 O4 K1 114.1(3) . . ? O4 C36 C37 109.1(4) . . ? O4 C36 H43 109.9 . . ? C37 C36 H43 109.9 . . ? O4 C36 H44 109.9 . . ? C37 C36 H44 109.9 . . ? H43 C36 H44 108.3 . . ? N2 C37 C36 114.1(4) . . ? N2 C37 H45 108.7 . . ? C36 C37 H45 108.7 . . ? N2 C37 H46 108.7 . . ? C36 C37 H46 108.7 . . ? H45 C37 H46 107.6 . . ? N1 C38 C39 112.8(4) . . ? N1 C38 H47 109.0 . . ? C39 C38 H47 109.0 . . ? N1 C38 H48 109.0 . . ? C39 C38 H48 109.0 . . ? H47 C38 H48 107.8 . . ? O5 C39 C38 108.4(4) . . ? O5 C39 H49 110.0 . . ? C38 C39 H49 110.0 . . ? O5 C39 H50 110.0 . . ? C38 C39 H50 110.0 . . ? H49 C39 H50 108.4 . . ? C40 O5 C39 112.7(4) . . ? C40 O5 K1 106.4(3) . . ? C39 O5 K1 113.0(3) . . ? O5 C40 C41 108.5(4) . . ? O5 C40 H51 110.0 . . ? C41 C40 H51 110.0 . . ? O5 C40 H52 110.0 . . ? C41 C40 H52 110.0 . . ? H51 C40 H52 108.4 . . ? O6 C41 C40 108.9(4) . . ? O6 C41 H53 109.9 . . ? C40 C41 H53 109.9 . . ? O6 C41 H54 109.9 . . ? C40 C41 H54 109.9 . . ? H53 C41 H54 108.3 . . ? C41 O6 C42 112.3(4) . . ? C41 O6 K1 119.9(3) . . ? C42 O6 K1 119.7(3) . . ? O6 C42 C43 107.5(4) . . ? O6 C42 H55 110.2 . . ? C43 C42 H55 110.2 . . ? O6 C42 H56 110.2 . . ? C43 C42 H56 110.2 . . ? H55 C42 H56 108.5 . . ? N2 C43 C42 113.0(4) . . ? N2 C43 H57 109.0 . . ? C42 C43 H57 109.0 . . ? N2 C43 H58 109.0 . . ? C42 C43 H58 109.0 . . ? H57 C43 H58 107.8 . . ? C48 B2 C44 119.3(4) . . ? C48 B2 C57 120.7(4) . . ? C44 B2 C57 120.0(4) . . ? C49 C44 C45 120.6(4) . . ? C49 C44 B2 121.0(4) . . ? C45 C44 B2 118.4(4) . . ? C46 C45 C52 122.8(5) . . ? C46 C45 C44 119.9(4) . . ? C52 C45 C44 117.3(4) . . ? C47 C46 C45 123.2(4) . . ? C47 C46 H59 118.4 . . ? C45 C46 H59 118.4 . . ? C46 C47 C48 121.0(4) . . ? C46 C47 C56 122.1(4) . . ? C48 C47 C56 116.9(4) . . ? C53 C48 C47 121.7(4) . . ? C53 C48 B2 120.4(4) . . ? C47 C48 B2 117.9(4) . . ? C50 C49 C44 119.8(4) . . ? C50 C49 C63 119.3(4) . . ? C44 C49 C63 120.8(4) . . ? C49 C50 C51 119.9(4) . . ? C49 C50 H60 120.1 . . ? C51 C50 H60 120.1 . . ? C52 C51 C50 121.3(4) . . ? C52 C51 H61 119.3 . . ? C50 C51 H61 119.3 . . ? C51 C52 C45 121.0(5) . . ? C51 C52 H62 119.5 . . ? C45 C52 H62 119.5 . . ? C54 C53 C48 119.1(5) . . ? C54 C53 C66 120.5(4) . . ? C48 C53 C66 120.2(4) . . ? C53 C54 C55 120.0(5) . . ? C53 C54 H63 120.0 . . ? C55 C54 H63 120.0 . . ? C56 C55 C54 122.1(5) . . ? C56 C55 H64 118.9 . . ? C54 C55 H64 118.9 . . ? C55 C56 C47 120.1(5) . . ? C55 C56 H65 119.9 . . ? C47 C56 H65 119.9 . . ? C62 C57 C58 120.5(4) . . ? C62 C57 B2 119.6(4) . . ? C58 C57 B2 119.9(4) . . ? C59 C58 C57 119.1(4) . . ? C59 C58 C63 119.5(4) . . ? C57 C58 C63 121.3(4) . . ? C58 C59 C60 120.8(4) . . ? C58 C59 H66 119.6 . . ? C60 C59 H66 119.6 . . ? C61 C60 C59 120.0(5) . . ? C61 C60 H67 120.0 . . ? C59 C60 H67 120.0 . . ? C60 C61 C62 120.6(4) . . ? C60 C61 H68 119.7 . . ? C62 C61 H68 119.7 . . ? C61 C62 C57 118.9(4) . . ? C61 C62 C66 119.7(4) . . ? C57 C62 C66 121.2(4) . . ? C64 C63 C65 109.2(4) . . ? C64 C63 C49 108.9(4) . . ? C65 C63 C49 107.4(4) . . ? C64 C63 C58 107.4(4) . . ? C65 C63 C58 107.2(4) . . ? C49 C63 C58 116.6(4) . . ? C63 C64 H69 109.5 . . ? C63 C64 H70 109.5 . . ? H69 C64 H70 109.5 . . ? C63 C64 H71 109.5 . . ? H69 C64 H71 109.5 . . ? H70 C64 H71 109.5 . . ? C63 C65 H72 109.5 . . ? C63 C65 H73 109.5 . . ? H72 C65 H73 109.5 . . ? C63 C65 H74 109.5 . . ? H72 C65 H74 109.5 . . ? H73 C65 H74 109.5 . . ? C68 C66 C62 109.2(4) . . ? C68 C66 C67 107.4(4) . . ? C62 C66 C67 107.0(4) . . ? C68 C66 C53 110.8(4) . . ? C62 C66 C53 115.9(4) . . ? C67 C66 C53 106.1(4) . . ? C66 C67 H75 109.5 . . ? C66 C67 H76 109.5 . . ? H75 C67 H76 109.5 . . ? C66 C67 H77 109.5 . . ? H75 C67 H77 109.5 . . ? H76 C67 H77 109.5 . . ? C66 C68 H78 109.5 . . ? C66 C68 H79 109.5 . . ? H78 C68 H79 109.5 . . ? C66 C68 H80 109.5 . . ? H78 C68 H80 109.5 . . ? H79 C68 H80 109.5 . . ? O9 K2 O12 129.33(11) . . ? O9 K2 O8 131.24(11) . . ? O12 K2 O8 94.01(11) . . ? O9 K2 O10 59.64(10) . . ? O12 K2 O10 94.96(10) . . ? O8 K2 O10 101.11(12) . . ? O9 K2 O11 98.66(10) . . ? O12 K2 O11 60.11(10) . . ? O8 K2 O11 124.99(10) . . ? O10 K2 O11 126.71(11) . . ? O9 K2 O7 103.09(10) . . ? O12 K2 O7 121.27(10) . . ? O8 K2 O7 60.02(11) . . ? O10 K2 O7 138.41(10) . . ? O11 K2 O7 91.30(11) . . ? O9 K2 N3 61.83(10) . . ? O12 K2 N3 121.14(11) . . ? O8 K2 N3 118.39(11) . . ? O10 K2 N3 121.45(11) . . ? O11 K2 N3 61.05(11) . . ? O7 K2 N3 58.55(10) . . ? O9 K2 N4 119.15(11) . . ? O12 K2 N4 57.98(11) . . ? O8 K2 N4 61.42(11) . . ? O10 K2 N4 59.52(11) . . ? O11 K2 N4 118.09(12) . . ? O7 K2 N4 121.16(11) . . ? N3 K2 N4 178.93(11) . . ? C81 N3 C75 111.3(4) . . ? C81 N3 C69 110.1(4) . . ? C75 N3 C69 109.2(4) . . ? C81 N3 K2 107.4(3) . . ? C75 N3 K2 106.1(3) . . ? C69 N3 K2 112.8(3) . . ? N3 C69 C70 112.9(4) . . ? N3 C69 H81 109.0 . . ? C70 C69 H81 109.0 . . ? N3 C69 H82 109.0 . . ? C70 C69 H82 109.0 . . ? H81 C69 H82 107.8 . . ? O7 C70 C69 107.9(4) . . ? O7 C70 H83 110.1 . . ? C69 C70 H83 110.1 . . ? O7 C70 H84 110.1 . . ? C69 C70 H84 110.1 . . ? H83 C70 H84 108.4 . . ? C70 O7 C71 111.1(4) . . ? C70 O7 K2 112.6(3) . . ? C71 O7 K2 111.4(3) . . ? O7 C71 C72 109.7(4) . . ? O7 C71 H85 109.7 . . ? C72 C71 H85 109.7 . . ? O7 C71 H86 109.7 . . ? C72 C71 H86 109.7 . . ? H85 C71 H86 108.2 . . ? O8 C72 C71 109.1(4) . . ? O8 C72 H87 109.9 . . ? C71 C72 H87 109.9 . . ? O8 C72 H88 109.9 . . ? C71 C72 H88 109.9 . . ? H87 C72 H88 108.3 . . ? C72 O8 C73 112.0(4) . . ? C72 O8 K2 114.9(3) . . ? C73 O8 K2 110.8(3) . . ? O8 C73 C74 109.5(4) . . ? O8 C73 H89 109.8 . . ? C74 C73 H89 109.8 . . ? O8 C73 H90 109.8 . . ? C74 C73 H90 109.8 . . ? H89 C73 H90 108.2 . . ? N4 C74 C73 112.1(4) . . ? N4 C74 H91 109.2 . . ? C73 C74 H91 109.2 . . ? N4 C74 H92 109.2 . . ? C73 C74 H92 109.2 . . ? H91 C74 H92 107.9 . . ? C80 N4 C86 112.0(4) . . ? C80 N4 C74 109.8(4) . . ? C86 N4 C74 110.2(4) . . ? C80 N4 K2 108.8(3) . . ? C86 N4 K2 110.5(3) . . ? C74 N4 K2 105.3(3) . . ? N3 C75 C76 115.1(4) . . ? N3 C75 H93 108.5 . . ? C76 C75 H93 108.5 . . ? N3 C75 H94 108.5 . . ? C76 C75 H94 108.5 . . ? H93 C75 H94 107.5 . . ? O9 C76 C75 108.3(4) . . ? O9 C76 H95 110.0 . . ? C75 C76 H95 110.0 . . ? O9 C76 H96 110.0 . . ? C75 C76 H96 110.0 . . ? H95 C76 H96 108.4 . . ? C76 O9 C77 111.6(4) . . ? C76 O9 K2 116.5(3) . . ? C77 O9 K2 117.0(3) . . ? O9 C77 C78 108.8(4) . . ? O9 C77 H97 109.9 . . ? C78 C77 H97 109.9 . . ? O9 C77 H98 109.9 . . ? C78 C77 H98 109.9 . . ? H97 C77 H98 108.3 . . ? O10 C78 C77 108.3(4) . . ? O10 C78 H99 110.0 . . ? C77 C78 H99 110.0 . . ? O10 C78 H100 110.0 . . ? C77 C78 H100 110.0 . . ? H99 C78 H100 108.4 . . ? C79 O10 C78 112.2(4) . . ? C79 O10 K2 111.3(3) . . ? C78 O10 K2 116.0(3) . . ? O10 C79 C80 108.6(4) . . ? O10 C79 H101 110.0 . . ? C80 C79 H101 110.0 . . ? O10 C79 H102 110.0 . . ? C80 C79 H102 110.0 . . ? H101 C79 H102 108.4 . . ? N4 C80 C79 113.4(4) . . ? N4 C80 H103 108.9 . . ? C79 C80 H103 108.9 . . ? N4 C80 H104 108.9 . . ? C79 C80 H104 108.9 . . ? H103 C80 H104 107.7 . . ? N3 C81 C82 111.4(4) . . ? N3 C81 H105 109.4 . . ? C82 C81 H105 109.4 . . ? N3 C81 H106 109.4 . . ? C82 C81 H106 109.4 . . ? H105 C81 H106 108.0 . . ? O11 C82 C81 108.5(4) . . ? O11 C82 H107 110.0 . . ? C81 C82 H107 110.0 . . ? O11 C82 H108 110.0 . . ? C81 C82 H108 110.0 . . ? H107 C82 H108 108.4 . . ? C83 O11 C82 112.7(4) . . ? C83 O11 K2 107.6(3) . . ? C82 O11 K2 110.3(3) . . ? O11 C83 C84 108.7(4) . . ? O11 C83 H109 110.0 . . ? C84 C83 H109 110.0 . . ? O11 C83 H110 110.0 . . ? C84 C83 H110 110.0 . . ? H109 C83 H110 108.3 . . ? O12 C84 C83 108.8(4) . . ? O12 C84 H111 109.9 . . ? C83 C84 H111 109.9 . . ? O12 C84 H112 109.9 . . ? C83 C84 H112 109.9 . . ? H111 C84 H112 108.3 . . ? C84 O12 C85 113.1(4) . . ? C84 O12 K2 118.7(3) . . ? C85 O12 K2 119.5(3) . . ? O12 C85 C86 107.7(4) . . ? O12 C85 H113 110.2 . . ? C86 C85 H113 110.2 . . ? O12 C85 H114 110.2 . . ? C86 C85 H114 110.2 . . ? H113 C85 H114 108.5 . . ? C85 C86 N4 113.0(4) . . ? C85 C86 H115 109.0 . . ? N4 C86 H115 109.0 . . ? C85 C86 H116 109.0 . . ? N4 C86 H116 109.0 . . ? H115 C86 H116 107.8 . . ? 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 C5 B1 C1 C6 -179.3(4) . . . . ? C14 B1 C1 C6 1.1(7) . . . . ? C5 B1 C1 C2 1.6(6) . . . . ? C14 B1 C1 C2 -177.9(4) . . . . ? C6 C1 C2 C3 177.3(4) . . . . ? B1 C1 C2 C3 -3.7(6) . . . . ? C6 C1 C2 C9 -3.0(6) . . . . ? B1 C1 C2 C9 176.0(4) . . . . ? C9 C2 C3 C4 -177.2(4) . . . . ? C1 C2 C3 C4 2.5(7) . . . . ? C2 C3 C4 C5 1.0(7) . . . . ? C2 C3 C4 C13 -179.5(4) . . . . ? C3 C4 C5 C10 176.9(4) . . . . ? C13 C4 C5 C10 -2.6(6) . . . . ? C3 C4 C5 B1 -3.0(6) . . . . ? C13 C4 C5 B1 177.5(4) . . . . ? C1 B1 C5 C10 -178.2(4) . . . . ? C14 B1 C5 C10 1.3(7) . . . . ? C1 B1 C5 C4 1.7(6) . . . . ? C14 B1 C5 C4 -178.8(4) . . . . ? C2 C1 C6 C7 2.3(6) . . . . ? B1 C1 C6 C7 -176.7(4) . . . . ? C2 C1 C6 C20 -177.5(4) . . . . ? B1 C1 C6 C20 3.5(6) . . . . ? C1 C6 C7 C8 -0.6(7) . . . . ? C20 C6 C7 C8 179.2(4) . . . . ? C6 C7 C8 C9 -0.2(7) . . . . ? C7 C8 C9 C2 -0.6(7) . . . . ? C3 C2 C9 C8 -178.1(4) . . . . ? C1 C2 C9 C8 2.2(7) . . . . ? C4 C5 C10 C11 1.8(7) . . . . ? B1 C5 C10 C11 -178.3(4) . . . . ? C4 C5 C10 C23 -172.6(4) . . . . ? B1 C5 C10 C23 7.3(6) . . . . ? C5 C10 C11 C12 0.5(7) . . . . ? C23 C10 C11 C12 175.0(4) . . . . ? C10 C11 C12 C13 -2.0(7) . . . . ? C11 C12 C13 C4 1.2(7) . . . . ? C3 C4 C13 C12 -178.4(4) . . . . ? C5 C4 C13 C12 1.1(7) . . . . ? C1 B1 C14 C15 -3.4(6) . . . . ? C5 B1 C14 C15 177.1(4) . . . . ? C1 B1 C14 C19 176.4(4) . . . . ? C5 B1 C14 C19 -3.1(6) . . . . ? C19 C14 C15 C16 0.8(6) . . . . ? B1 C14 C15 C16 -179.4(4) . . . . ? C19 C14 C15 C20 -178.8(4) . . . . ? B1 C14 C15 C20 0.9(6) . . . . ? C14 C15 C16 C17 -0.3(7) . . . . ? C20 C15 C16 C17 179.3(4) . . . . ? C15 C16 C17 C18 -1.1(7) . . . . ? C16 C17 C18 C19 2.0(7) . . . . ? C17 C18 C19 C14 -1.5(7) . . . . ? C17 C18 C19 C23 -177.5(4) . . . . ? C15 C14 C19 C18 0.1(6) . . . . ? B1 C14 C19 C18 -179.7(4) . . . . ? C15 C14 C19 C23 176.1(4) . . . . ? B1 C14 C19 C23 -3.7(6) . . . . ? C7 C6 C20 C22 -65.3(5) . . . . ? C1 C6 C20 C22 114.5(4) . . . . ? C7 C6 C20 C21 51.7(5) . . . . ? C1 C6 C20 C21 -128.6(4) . . . . ? C7 C6 C20 C15 174.5(4) . . . . ? C1 C6 C20 C15 -5.7(6) . . . . ? C16 C15 C20 C22 63.5(5) . . . . ? C14 C15 C20 C22 -116.8(4) . . . . ? C16 C15 C20 C6 -176.1(4) . . . . ? C14 C15 C20 C6 3.5(6) . . . . ? C16 C15 C20 C21 -52.8(5) . . . . ? C14 C15 C20 C21 126.8(4) . . . . ? C11 C10 C23 C25 47.5(6) . . . . ? C5 C10 C23 C25 -138.2(4) . . . . ? C11 C10 C23 C24 -69.2(5) . . . . ? C5 C10 C23 C24 105.2(5) . . . . ? C11 C10 C23 C19 172.2(4) . . . . ? C5 C10 C23 C19 -13.4(6) . . . . ? C18 C19 C23 C25 -46.6(6) . . . . ? C14 C19 C23 C25 137.5(4) . . . . ? C18 C19 C23 C24 69.1(5) . . . . ? C14 C19 C23 C24 -106.9(5) . . . . ? C18 C19 C23 C10 -172.4(4) . . . . ? C14 C19 C23 C10 11.6(6) . . . . ? O6 K1 N1 C32 134.3(3) . . . . ? O3 K1 N1 C32 11.8(3) . . . . ? O1 K1 N1 C32 -115.5(3) . . . . ? O2 K1 N1 C32 -109.2(3) . . . . ? O4 K1 N1 C32 15.3(3) . . . . ? O5 K1 N1 C32 131.2(3) . . . . ? N2 K1 N1 C32 161(5) . . . . ? O6 K1 N1 C38 13.6(3) . . . . ? O3 K1 N1 C38 -109.0(3) . . . . ? O1 K1 N1 C38 123.8(3) . . . . ? O2 K1 N1 C38 130.0(3) . . . . ? O4 K1 N1 C38 -105.5(3) . . . . ? O5 K1 N1 C38 10.4(3) . . . . ? N2 K1 N1 C38 40(5) . . . . ? O6 K1 N1 C26 -107.3(3) . . . . ? O3 K1 N1 C26 130.1(3) . . . . ? O1 K1 N1 C26 2.9(3) . . . . ? O2 K1 N1 C26 9.1(3) . . . . ? O4 K1 N1 C26 133.6(3) . . . . ? O5 K1 N1 C26 -110.5(3) . . . . ? N2 K1 N1 C26 -81(5) . . . . ? C32 N1 C26 C27 82.4(5) . . . . ? C38 N1 C26 C27 -155.8(4) . . . . ? K1 N1 C26 C27 -34.2(5) . . . . ? N1 C26 C27 O1 64.7(5) . . . . ? C26 C27 O1 C28 165.3(4) . . . . ? C26 C27 O1 K1 -61.5(4) . . . . ? O6 K1 O1 C28 -89.4(3) . . . . ? O3 K1 O1 C28 115.9(3) . . . . ? O2 K1 O1 C28 -11.5(3) . . . . ? O4 K1 O1 C28 58.2(4) . . . . ? O5 K1 O1 C28 -145.3(3) . . . . ? N1 K1 O1 C28 162.2(3) . . . . ? N2 K1 O1 C28 -19.2(3) . . . . ? O6 K1 O1 C27 138.5(3) . . . . ? O3 K1 O1 C27 -16.1(3) . . . . ? O2 K1 O1 C27 -143.6(3) . . . . ? O4 K1 O1 C27 -73.9(3) . . . . ? O5 K1 O1 C27 82.6(3) . . . . ? N1 K1 O1 C27 30.1(3) . . . . ? N2 K1 O1 C27 -151.2(3) . . . . ? C27 O1 C28 C29 176.0(4) . . . . ? K1 O1 C28 C29 43.6(5) . . . . ? O1 C28 C29 O2 -66.4(5) . . . . ? C28 C29 O2 C30 -178.3(4) . . . . ? C28 C29 O2 K1 54.2(5) . . . . ? O6 K1 O2 C29 100.1(3) . . . . ? O3 K1 O2 C29 -104.4(3) . . . . ? O1 K1 O2 C29 -22.1(3) . . . . ? O4 K1 O2 C29 -162.5(3) . . . . ? O5 K1 O2 C29 44.4(3) . . . . ? N1 K1 O2 C29 -28.3(3) . . . . ? N2 K1 O2 C29 150.3(3) . . . . ? O6 K1 O2 C30 -26.1(3) . . . . ? O3 K1 O2 C30 129.4(3) . . . . ? O1 K1 O2 C30 -148.2(3) . . . . ? O4 K1 O2 C30 71.3(3) . . . . ? O5 K1 O2 C30 -81.7(3) . . . . ? N1 K1 O2 C30 -154.5(3) . . . . ? N2 K1 O2 C30 24.2(3) . . . . ? C29 O2 C30 C31 175.7(4) . . . . ? K1 O2 C30 C31 -57.3(4) . . . . ? O2 C30 C31 N2 71.3(6) . . . . ? C30 C31 N2 C43 75.7(5) . . . . ? C30 C31 N2 C37 -163.7(4) . . . . ? C30 C31 N2 K1 -44.1(5) . . . . ? O6 K1 N2 C31 127.7(3) . . . . ? O3 K1 N2 C31 -110.3(3) . . . . ? O1 K1 N2 C31 17.9(3) . . . . ? O2 K1 N2 C31 10.4(3) . . . . ? O4 K1 N2 C31 -113.2(3) . . . . ? O5 K1 N2 C31 130.3(3) . . . . ? N1 K1 N2 C31 101(5) . . . . ? O6 K1 N2 C43 7.5(3) . . . . ? O3 K1 N2 C43 129.5(3) . . . . ? O1 K1 N2 C43 -102.3(3) . . . . ? O2 K1 N2 C43 -109.8(3) . . . . ? O4 K1 N2 C43 126.6(3) . . . . ? O5 K1 N2 C43 10.1(3) . . . . ? N1 K1 N2 C43 -19(5) . . . . ? O6 K1 N2 C37 -113.7(3) . . . . ? O3 K1 N2 C37 8.3(3) . . . . ? O1 K1 N2 C37 136.5(3) . . . . ? O2 K1 N2 C37 128.9(3) . . . . ? O4 K1 N2 C37 5.4(3) . . . . ? O5 K1 N2 C37 -111.1(3) . . . . ? N1 K1 N2 C37 -141(5) . . . . ? C38 N1 C32 C33 76.2(5) . . . . ? C26 N1 C32 C33 -163.6(4) . . . . ? K1 N1 C32 C33 -43.6(5) . . . . ? N1 C32 C33 O3 66.6(6) . . . . ? C32 C33 O3 C34 167.5(4) . . . . ? C32 C33 O3 K1 -51.6(5) . . . . ? O6 K1 O3 C33 -85.5(3) . . . . ? O1 K1 O3 C33 65.7(3) . . . . ? O2 K1 O3 C33 127.2(3) . . . . ? O4 K1 O3 C33 -155.6(3) . . . . ? O5 K1 O3 C33 -28.6(3) . . . . ? N1 K1 O3 C33 20.9(3) . . . . ? N2 K1 O3 C33 -158.4(3) . . . . ? O6 K1 O3 C34 52.6(4) . . . . ? O1 K1 O3 C34 -156.2(3) . . . . ? O2 K1 O3 C34 -94.7(3) . . . . ? O4 K1 O3 C34 -17.5(3) . . . . ? O5 K1 O3 C34 109.5(3) . . . . ? N1 K1 O3 C34 159.0(3) . . . . ? N2 K1 O3 C34 -20.3(3) . . . . ? C33 O3 C34 C35 -172.3(4) . . . . ? K1 O3 C34 C35 47.7(4) . . . . ? O3 C34 C35 O4 -61.4(5) . . . . ? C34 C35 O4 C36 -179.4(4) . . . . ? C34 C35 O4 K1 46.9(4) . . . . ? O6 K1 O4 C35 -150.3(3) . . . . ? O3 K1 O4 C35 -16.7(3) . . . . ? O1 K1 O4 C35 57.3(4) . . . . ? O2 K1 O4 C35 112.7(3) . . . . ? O5 K1 O4 C35 -93.3(3) . . . . ? N1 K1 O4 C35 -20.3(3) . . . . ? N2 K1 O4 C35 160.4(3) . . . . ? O6 K1 O4 C36 76.4(3) . . . . ? O3 K1 O4 C36 -149.9(3) . . . . ? O1 K1 O4 C36 -75.9(3) . . . . ? O2 K1 O4 C36 -20.6(3) . . . . ? O5 K1 O4 C36 133.4(3) . . . . ? N1 K1 O4 C36 -153.6(3) . . . . ? N2 K1 O4 C36 27.2(3) . . . . ? C35 O4 C36 C37 167.6(4) . . . . ? K1 O4 C36 C37 -58.1(4) . . . . ? C31 N2 C37 C36 81.0(5) . . . . ? C43 N2 C37 C36 -158.1(4) . . . . ? K1 N2 C37 C36 -36.9(5) . . . . ? O4 C36 C37 N2 65.1(5) . . . . ? C32 N1 C38 C39 -161.5(4) . . . . ? C26 N1 C38 C39 78.3(5) . . . . ? K1 N1 C38 C39 -44.1(5) . . . . ? N1 C38 C39 O5 70.3(5) . . . . ? C38 C39 O5 C40 -177.4(4) . . . . ? C38 C39 O5 K1 -56.8(4) . . . . ? O6 K1 O5 C40 -28.7(3) . . . . ? O3 K1 O5 C40 -160.8(3) . . . . ? O1 K1 O5 C40 95.7(3) . . . . ? O2 K1 O5 C40 43.2(3) . . . . ? O4 K1 O5 C40 -103.4(3) . . . . ? N1 K1 O5 C40 148.1(3) . . . . ? N2 K1 O5 C40 -31.2(3) . . . . ? O6 K1 O5 C39 -152.8(3) . . . . ? O3 K1 O5 C39 75.0(3) . . . . ? O1 K1 O5 C39 -28.5(3) . . . . ? O2 K1 O5 C39 -80.9(3) . . . . ? O4 K1 O5 C39 132.4(3) . . . . ? N1 K1 O5 C39 24.0(3) . . . . ? N2 K1 O5 C39 -155.4(3) . . . . ? C39 O5 C40 C41 -175.5(4) . . . . ? K1 O5 C40 C41 60.2(4) . . . . ? O5 C40 C41 O6 -67.3(5) . . . . ? C40 C41 O6 C42 -174.1(4) . . . . ? C40 C41 O6 K1 37.3(5) . . . . ? O3 K1 O6 C41 68.6(3) . . . . ? O1 K1 O6 C41 -78.4(3) . . . . ? O2 K1 O6 C41 -136.4(3) . . . . ? O4 K1 O6 C41 122.8(3) . . . . ? O5 K1 O6 C41 -5.1(3) . . . . ? N1 K1 O6 C41 -8.3(4) . . . . ? N2 K1 O6 C41 172.3(4) . . . . ? O3 K1 O6 C42 -77.7(3) . . . . ? O1 K1 O6 C42 135.3(3) . . . . ? O2 K1 O6 C42 77.2(3) . . . . ? O4 K1 O6 C42 -23.6(3) . . . . ? O5 K1 O6 C42 -151.5(3) . . . . ? N1 K1 O6 C42 -154.6(3) . . . . ? N2 K1 O6 C42 26.0(3) . . . . ? C41 O6 C42 C43 155.0(4) . . . . ? K1 O6 C42 C43 -56.3(4) . . . . ? C31 N2 C43 C42 -156.8(4) . . . . ? C37 N2 C43 C42 83.3(5) . . . . ? K1 N2 C43 C42 -38.2(5) . . . . ? O6 C42 C43 N2 61.9(5) . . . . ? C48 B2 C44 C49 -178.1(4) . . . . ? C57 B2 C44 C49 1.8(6) . . . . ? C48 B2 C44 C45 1.9(6) . . . . ? C57 B2 C44 C45 -178.2(4) . . . . ? C49 C44 C45 C46 176.0(4) . . . . ? B2 C44 C45 C46 -4.0(6) . . . . ? C49 C44 C45 C52 -3.5(6) . . . . ? B2 C44 C45 C52 176.5(4) . . . . ? C52 C45 C46 C47 -178.8(4) . . . . ? C44 C45 C46 C47 1.7(7) . . . . ? C45 C46 C47 C48 2.9(7) . . . . ? C45 C46 C47 C56 -179.2(4) . . . . ? C46 C47 C48 C53 176.0(4) . . . . ? C56 C47 C48 C53 -2.1(6) . . . . ? C46 C47 C48 B2 -4.8(6) . . . . ? C56 C47 C48 B2 177.2(4) . . . . ? C44 B2 C48 C53 -178.3(4) . . . . ? C57 B2 C48 C53 1.7(7) . . . . ? C44 B2 C48 C47 2.4(6) . . . . ? C57 B2 C48 C47 -177.5(4) . . . . ? C45 C44 C49 C50 2.1(6) . . . . ? B2 C44 C49 C50 -177.9(4) . . . . ? C45 C44 C49 C63 -176.1(4) . . . . ? B2 C44 C49 C63 3.9(6) . . . . ? C44 C49 C50 C51 0.4(7) . . . . ? C63 C49 C50 C51 178.7(4) . . . . ? C49 C50 C51 C52 -1.5(7) . . . . ? C50 C51 C52 C45 0.0(7) . . . . ? C46 C45 C52 C51 -177.1(4) . . . . ? C44 C45 C52 C51 2.5(7) . . . . ? C47 C48 C53 C54 2.7(7) . . . . ? B2 C48 C53 C54 -176.6(4) . . . . ? C47 C48 C53 C66 -171.5(4) . . . . ? B2 C48 C53 C66 9.2(6) . . . . ? C48 C53 C54 C55 -0.7(7) . . . . ? C66 C53 C54 C55 173.5(4) . . . . ? C53 C54 C55 C56 -1.9(8) . . . . ? C54 C55 C56 C47 2.5(8) . . . . ? C46 C47 C56 C55 -178.5(5) . . . . ? C48 C47 C56 C55 -0.5(7) . . . . ? C48 B2 C57 C62 -4.2(6) . . . . ? C44 B2 C57 C62 175.9(4) . . . . ? C48 B2 C57 C58 175.3(4) . . . . ? C44 B2 C57 C58 -4.6(6) . . . . ? C62 C57 C58 C59 2.1(6) . . . . ? B2 C57 C58 C59 -177.3(4) . . . . ? C62 C57 C58 C63 -178.9(4) . . . . ? B2 C57 C58 C63 1.6(6) . . . . ? C57 C58 C59 C60 -2.9(7) . . . . ? C63 C58 C59 C60 178.1(4) . . . . ? C58 C59 C60 C61 1.6(8) . . . . ? C59 C60 C61 C62 0.6(8) . . . . ? C60 C61 C62 C57 -1.3(7) . . . . ? C60 C61 C62 C66 -177.3(4) . . . . ? C58 C57 C62 C61 0.0(7) . . . . ? B2 C57 C62 C61 179.4(4) . . . . ? C58 C57 C62 C66 175.9(4) . . . . ? B2 C57 C62 C66 -4.7(6) . . . . ? C50 C49 C63 C64 53.5(5) . . . . ? C44 C49 C63 C64 -128.3(4) . . . . ? C50 C49 C63 C65 -64.7(5) . . . . ? C44 C49 C63 C65 113.5(4) . . . . ? C50 C49 C63 C58 175.1(4) . . . . ? C44 C49 C63 C58 -6.6(6) . . . . ? C59 C58 C63 C64 -54.8(5) . . . . ? C57 C58 C63 C64 126.3(4) . . . . ? C59 C58 C63 C65 62.4(5) . . . . ? C57 C58 C63 C65 -116.5(5) . . . . ? C59 C58 C63 C49 -177.2(4) . . . . ? C57 C58 C63 C49 3.8(6) . . . . ? C61 C62 C66 C68 -43.3(5) . . . . ? C57 C62 C66 C68 140.8(4) . . . . ? C61 C62 C66 C67 72.6(5) . . . . ? C57 C62 C66 C67 -103.2(5) . . . . ? C61 C62 C66 C53 -169.3(4) . . . . ? C57 C62 C66 C53 14.9(6) . . . . ? C54 C53 C66 C68 43.6(6) . . . . ? C48 C53 C66 C68 -142.3(4) . . . . ? C54 C53 C66 C62 168.7(4) . . . . ? C48 C53 C66 C62 -17.2(6) . . . . ? C54 C53 C66 C67 -72.7(5) . . . . ? C48 C53 C66 C67 101.4(5) . . . . ? O9 K2 N3 C81 -109.5(3) . . . . ? O12 K2 N3 C81 11.6(3) . . . . ? O8 K2 N3 C81 126.4(3) . . . . ? O10 K2 N3 C81 -107.7(3) . . . . ? O11 K2 N3 C81 9.9(3) . . . . ? O7 K2 N3 C81 121.5(3) . . . . ? N4 K2 N3 C81 47(6) . . . . ? O9 K2 N3 C75 9.6(3) . . . . ? O12 K2 N3 C75 130.7(3) . . . . ? O8 K2 N3 C75 -114.5(3) . . . . ? O10 K2 N3 C75 11.5(3) . . . . ? O11 K2 N3 C75 129.0(3) . . . . ? O7 K2 N3 C75 -119.3(3) . . . . ? N4 K2 N3 C75 166(6) . . . . ? O9 K2 N3 C69 129.0(3) . . . . ? O12 K2 N3 C69 -109.9(3) . . . . ? O8 K2 N3 C69 4.9(3) . . . . ? O10 K2 N3 C69 130.9(3) . . . . ? O11 K2 N3 C69 -111.6(3) . . . . ? O7 K2 N3 C69 0.1(3) . . . . ? N4 K2 N3 C69 -75(6) . . . . ? C81 N3 C69 C70 -151.1(4) . . . . ? C75 N3 C69 C70 86.5(5) . . . . ? K2 N3 C69 C70 -31.2(5) . . . . ? N3 C69 C70 O7 64.1(5) . . . . ? C69 C70 O7 C71 170.3(4) . . . . ? C69 C70 O7 K2 -64.0(4) . . . . ? O9 K2 O7 C70 -11.8(3) . . . . ? O12 K2 O7 C70 142.7(3) . . . . ? O8 K2 O7 C70 -142.1(3) . . . . ? O10 K2 O7 C70 -70.5(3) . . . . ? O11 K2 O7 C70 87.4(3) . . . . ? N3 K2 O7 C70 32.9(3) . . . . ? N4 K2 O7 C70 -148.3(3) . . . . ? O9 K2 O7 C71 113.7(3) . . . . ? O12 K2 O7 C71 -91.8(3) . . . . ? O8 K2 O7 C71 -16.6(3) . . . . ? O10 K2 O7 C71 55.1(4) . . . . ? O11 K2 O7 C71 -147.1(3) . . . . ? N3 K2 O7 C71 158.5(3) . . . . ? N4 K2 O7 C71 -22.7(3) . . . . ? C70 O7 C71 C72 175.6(4) . . . . ? K2 O7 C71 C72 49.2(5) . . . . ? O7 C71 C72 O8 -68.7(6) . . . . ? C71 C72 O8 C73 178.9(4) . . . . ? C71 C72 O8 K2 51.4(5) . . . . ? O9 K2 O8 C72 -99.2(3) . . . . ? O12 K2 O8 C72 105.8(3) . . . . ? O10 K2 O8 C72 -158.3(3) . . . . ? O11 K2 O8 C72 49.9(4) . . . . ? O7 K2 O8 C72 -18.3(3) . . . . ? N3 K2 O8 C72 -23.1(4) . . . . ? N4 K2 O8 C72 155.7(4) . . . . ? O9 K2 O8 C73 132.6(3) . . . . ? O12 K2 O8 C73 -22.4(3) . . . . ? O10 K2 O8 C73 73.5(3) . . . . ? O11 K2 O8 C73 -78.3(3) . . . . ? O7 K2 O8 C73 -146.4(3) . . . . ? N3 K2 O8 C73 -151.2(3) . . . . ? N4 K2 O8 C73 27.6(3) . . . . ? C72 O8 C73 C74 166.6(4) . . . . ? K2 O8 C73 C74 -63.7(4) . . . . ? O8 C73 C74 N4 75.0(5) . . . . ? C73 C74 N4 C80 -158.4(4) . . . . ? C73 C74 N4 C86 77.7(5) . . . . ? C73 C74 N4 K2 -41.4(5) . . . . ? O9 K2 N4 C80 1.4(3) . . . . ? O12 K2 N4 C80 -119.1(3) . . . . ? O8 K2 N4 C80 125.2(3) . . . . ? O10 K2 N4 C80 0.1(3) . . . . ? O11 K2 N4 C80 -118.1(3) . . . . ? O7 K2 N4 C80 131.2(3) . . . . ? N3 K2 N4 C80 -155(6) . . . . ? O9 K2 N4 C86 124.8(3) . . . . ? O12 K2 N4 C86 4.3(3) . . . . ? O8 K2 N4 C86 -111.4(3) . . . . ? O10 K2 N4 C86 123.4(3) . . . . ? O11 K2 N4 C86 5.3(3) . . . . ? O7 K2 N4 C86 -105.4(3) . . . . ? N3 K2 N4 C86 -31(6) . . . . ? O9 K2 N4 C74 -116.3(3) . . . . ? O12 K2 N4 C74 123.3(3) . . . . ? O8 K2 N4 C74 7.5(3) . . . . ? O10 K2 N4 C74 -117.6(3) . . . . ? O11 K2 N4 C74 124.2(3) . . . . ? O7 K2 N4 C74 13.5(3) . . . . ? N3 K2 N4 C74 88(6) . . . . ? C81 N3 C75 C76 74.7(5) . . . . ? C69 N3 C75 C76 -163.5(4) . . . . ? K2 N3 C75 C76 -41.8(5) . . . . ? N3 C75 C76 O9 66.6(5) . . . . ? C75 C76 O9 C77 167.6(4) . . . . ? C75 C76 O9 K2 -54.3(4) . . . . ? O12 K2 O9 C76 -85.1(3) . . . . ? O8 K2 O9 C76 127.9(3) . . . . ? O10 K2 O9 C76 -154.6(3) . . . . ? O11 K2 O9 C76 -26.9(3) . . . . ? O7 K2 O9 C76 66.5(3) . . . . ? N3 K2 O9 C76 23.6(3) . . . . ? N4 K2 O9 C76 -155.9(3) . . . . ? O12 K2 O9 C77 50.7(3) . . . . ? O8 K2 O9 C77 -96.3(3) . . . . ? O10 K2 O9 C77 -18.8(3) . . . . ? O11 K2 O9 C77 108.9(3) . . . . ? O7 K2 O9 C77 -157.7(3) . . . . ? N3 K2 O9 C77 159.3(3) . . . . ? N4 K2 O9 C77 -20.2(3) . . . . ? C76 O9 C77 C78 -172.4(4) . . . . ? K2 O9 C77 C78 49.8(4) . . . . ? O9 C77 C78 O10 -61.8(5) . . . . ? C77 C78 O10 C79 174.9(4) . . . . ? C77 C78 O10 K2 45.3(4) . . . . ? O9 K2 O10 C79 -145.0(3) . . . . ? O12 K2 O10 C79 81.6(3) . . . . ? O8 K2 O10 C79 -13.5(3) . . . . ? O11 K2 O10 C79 137.6(3) . . . . ? O7 K2 O10 C79 -70.4(3) . . . . ? N3 K2 O10 C79 -147.0(3) . . . . ? N4 K2 O10 C79 33.6(3) . . . . ? O9 K2 O10 C78 -15.1(3) . . . . ? O12 K2 O10 C78 -148.4(3) . . . . ? O8 K2 O10 C78 116.5(3) . . . . ? O11 K2 O10 C78 -92.4(3) . . . . ? O7 K2 O10 C78 59.6(3) . . . . ? N3 K2 O10 C78 -17.0(3) . . . . ? N4 K2 O10 C78 163.5(3) . . . . ? C78 O10 C79 C80 161.2(4) . . . . ? K2 O10 C79 C80 -66.8(4) . . . . ? C86 N4 C80 C79 -154.5(4) . . . . ? C74 N4 C80 C79 82.7(5) . . . . ? K2 N4 C80 C79 -32.1(5) . . . . ? O10 C79 C80 N4 68.0(5) . . . . ? C75 N3 C81 C82 -160.1(4) . . . . ? C69 N3 C81 C82 78.8(5) . . . . ? K2 N3 C81 C82 -44.4(4) . . . . ? N3 C81 C82 O11 75.5(5) . . . . ? C81 C82 O11 C83 178.2(4) . . . . ? C81 C82 O11 K2 -61.5(4) . . . . ? O9 K2 O11 C83 -159.6(3) . . . . ? O12 K2 O11 C83 -28.9(3) . . . . ? O8 K2 O11 C83 43.4(3) . . . . ? O10 K2 O11 C83 -101.2(3) . . . . ? O7 K2 O11 C83 96.9(3) . . . . ? N3 K2 O11 C83 149.4(3) . . . . ? N4 K2 O11 C83 -29.8(3) . . . . ? O9 K2 O11 C82 77.1(3) . . . . ? O12 K2 O11 C82 -152.2(3) . . . . ? O8 K2 O11 C82 -79.9(3) . . . . ? O10 K2 O11 C82 135.5(3) . . . . ? O7 K2 O11 C82 -26.3(3) . . . . ? N3 K2 O11 C82 26.2(3) . . . . ? N4 K2 O11 C82 -153.1(3) . . . . ? C82 O11 C83 C84 -177.5(4) . . . . ? K2 O11 C83 C84 60.7(4) . . . . ? O11 C83 C84 O12 -66.8(5) . . . . ? C83 C84 O12 C85 -176.0(4) . . . . ? C83 C84 O12 K2 36.6(5) . . . . ? O9 K2 O12 C84 70.9(3) . . . . ? O8 K2 O12 C84 -133.4(3) . . . . ? O10 K2 O12 C84 125.1(3) . . . . ? O11 K2 O12 C84 -4.9(3) . . . . ? O7 K2 O12 C84 -76.3(3) . . . . ? N3 K2 O12 C84 -6.5(4) . . . . ? N4 K2 O12 C84 174.2(4) . . . . ? O9 K2 O12 C85 -74.4(3) . . . . ? O8 K2 O12 C85 81.3(3) . . . . ? O10 K2 O12 C85 -20.2(3) . . . . ? O11 K2 O12 C85 -150.2(3) . . . . ? O7 K2 O12 C85 138.4(3) . . . . ? N3 K2 O12 C85 -151.9(3) . . . . ? N4 K2 O12 C85 28.9(3) . . . . ? C84 O12 C85 C86 152.8(4) . . . . ? K2 O12 C85 C86 -60.1(4) . . . . ? O12 C85 C86 N4 61.5(5) . . . . ? C80 N4 C86 C85 86.3(5) . . . . ? C74 N4 C86 C85 -151.1(4) . . . . ? K2 N4 C86 C85 -35.2(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.868 _refine_diff_density_min -0.463 _refine_diff_density_rms 0.081 #------------------------------------------------------------------------------ # TEXT _publ_section_references ; Sheldrick, G.M. (1997). SHELXL97. Program for the refinement of crystal structures. Univ. of Goettingen, Germany. ; #===END # Attachment '- compound_2Li.CIF' data_compound_2Li _database_code_depnum_ccdc_archive 'CCDC 895475' #TrackingRef '- compound_2Li.CIF' #------------------------------------------------------------------------------ _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C25 H22 B, C16 H32 Li O4' _chemical_formula_sum 'C41 H54 B Li O4' _chemical_formula_weight 628.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.938(16) _cell_length_b 34.75(3) _cell_length_c 57.15(6) _cell_angle_alpha 90.00 _cell_angle_beta 97.81(3) _cell_angle_gamma 90.00 _cell_volume 21521(43) _cell_formula_units_Z 24 _cell_measurement_temperature 123.1500 _cell_measurement_reflns_used 184 _cell_measurement_theta_min 2.3490 _cell_measurement_theta_max 31.5050 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.164 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8160 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.6688 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123.1500 _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoKa _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator VariMax _diffrn_measurement_device_type ; Saturn70 CCD (4x4 bin mode) with MicroMax-007 ; _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 97827 _diffrn_reflns_av_R_equivalents 0.1087 _diffrn_reflns_av_sigmaI/netI 0.1538 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -65 _diffrn_reflns_limit_l_max 65 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 24.00 _reflns_number_total 31987 _reflns_number_gt 16034 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1456P)^2^+20.4549P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef none _refine_ls_number_reflns 31987 _refine_ls_number_parameters 2563 _refine_ls_number_restraints 120 _refine_ls_R_factor_all 0.1963 _refine_ls_R_factor_gt 0.1098 _refine_ls_wR_factor_ref 0.3531 _refine_ls_wR_factor_gt 0.2654 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.099 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.5556(6) -0.48882(18) -0.24147(13) 0.0277(16) Uani 1 1 d . . . C1 C 0.6426(5) -0.46249(15) -0.22697(10) 0.0254(14) Uani 1 1 d . . . C2 C 0.7730(5) -0.46736(16) -0.22701(11) 0.0309(15) Uani 1 1 d . . . C3 C 0.8143(6) -0.49665(17) -0.24139(12) 0.0359(16) Uani 1 1 d . . . H1 H 0.8990 -0.4996 -0.2411 0.043 Uiso 1 1 calc R . . C4 C 0.7362(5) -0.52151(16) -0.25600(11) 0.0290(14) Uani 1 1 d . . . C5 C 0.6050(5) -0.51882(16) -0.25634(10) 0.0285(14) Uani 1 1 d . . . C6 C 0.5991(5) -0.43323(17) -0.21276(11) 0.0313(15) Uani 1 1 d . . . C7 C 0.6821(6) -0.41022(18) -0.19885(11) 0.0375(16) Uani 1 1 d . . . H2 H 0.6540 -0.3912 -0.1894 0.045 Uiso 1 1 calc R . . C8 C 0.8090(6) -0.41550(18) -0.19898(11) 0.0382(16) Uani 1 1 d . . . H3 H 0.8640 -0.3996 -0.1896 0.046 Uiso 1 1 calc R . . C9 C 0.8548(6) -0.44339(17) -0.21250(12) 0.0377(17) Uani 1 1 d . . . H4 H 0.9396 -0.4464 -0.2120 0.045 Uiso 1 1 calc R . . C10 C 0.5218(6) -0.54365(17) -0.27087(11) 0.0327(15) Uani 1 1 d . . . C11 C 0.5727(6) -0.56939(18) -0.28548(12) 0.0433(18) Uani 1 1 d . . . H5 H 0.5204 -0.5853 -0.2954 0.052 Uiso 1 1 calc R . . C12 C 0.6982(7) -0.57202(19) -0.28576(13) 0.0473(19) Uani 1 1 d . . . H6 H 0.7286 -0.5891 -0.2961 0.057 Uiso 1 1 calc R . . C13 C 0.7794(7) -0.54964(19) -0.27097(12) 0.0443(18) Uani 1 1 d . . . H7 H 0.8638 -0.5530 -0.2708 0.053 Uiso 1 1 calc R . . C14 C 0.4164(5) -0.48366(16) -0.24206(11) 0.0293(14) Uani 1 1 d . . . C15 C 0.3711(5) -0.45321(17) -0.22926(10) 0.0281(14) Uani 1 1 d . . . C16 C 0.2432(6) -0.44760(18) -0.23113(12) 0.0366(16) Uani 1 1 d . . . H8 H 0.2117 -0.4272 -0.2233 0.044 Uiso 1 1 calc R . . C17 C 0.1640(6) -0.47236(19) -0.24461(13) 0.0415(17) Uani 1 1 d . . . H9 H 0.0793 -0.4686 -0.2456 0.050 Uiso 1 1 calc R . . C18 C 0.2076(6) -0.50243(19) -0.25662(12) 0.0387(17) Uani 1 1 d . . . H10 H 0.1520 -0.5187 -0.2655 0.046 Uiso 1 1 calc R . . C19 C 0.3342(6) -0.50898(17) -0.25571(11) 0.0313(15) Uani 1 1 d . . . C20 C 0.4584(6) -0.42513(16) -0.21397(12) 0.0343(15) Uani 1 1 d . . . C21 C 0.4349(6) -0.38481(17) -0.22463(13) 0.0435(18) Uani 1 1 d . . . H11 H 0.4647 -0.3837 -0.2397 0.065 Uiso 1 1 calc R . . H12 H 0.4773 -0.3660 -0.2142 0.065 Uiso 1 1 calc R . . H13 H 0.3479 -0.3795 -0.2267 0.065 Uiso 1 1 calc R . . C22 C 0.4219(6) -0.4254(2) -0.18886(12) 0.0470(18) Uani 1 1 d . . . H14 H 0.4752 -0.4083 -0.1789 0.071 Uiso 1 1 calc R . . H15 H 0.4299 -0.4510 -0.1825 0.071 Uiso 1 1 calc R . . H16 H 0.3380 -0.4169 -0.1894 0.071 Uiso 1 1 calc R . . C23 C 0.3833(6) -0.54374(18) -0.26825(12) 0.0363(16) Uani 1 1 d . . . C24 C 0.3063(7) -0.5495(2) -0.29274(13) 0.056(2) Uani 1 1 d . . . H17 H 0.3187 -0.5280 -0.3027 0.084 Uiso 1 1 calc R . . H18 H 0.2205 -0.5513 -0.2910 0.084 Uiso 1 1 calc R . . H19 H 0.3320 -0.5727 -0.2998 0.084 Uiso 1 1 calc R . . C25 C 0.3642(7) -0.57946(18) -0.25288(12) 0.0465(18) Uani 1 1 d . . . H20 H 0.3960 -0.6019 -0.2598 0.070 Uiso 1 1 calc R . . H21 H 0.2778 -0.5828 -0.2521 0.070 Uiso 1 1 calc R . . H22 H 0.4071 -0.5757 -0.2372 0.070 Uiso 1 1 calc R . . Li1 Li 0.1340(9) -0.1045(3) -0.3048(2) 0.037(3) Uani 1 1 d . . . O1 O 0.2706(4) -0.07978(11) -0.31675(7) 0.0315(10) Uani 1 1 d . . . C26 C 0.3104(6) -0.0415(2) -0.31001(15) 0.055(2) Uani 1 1 d . . . H23 H 0.3088 -0.0376 -0.2933 0.066 Uiso 1 1 calc R . . H24 H 0.2566 -0.0227 -0.3187 0.066 Uiso 1 1 calc R . . C27 C 0.4385(8) -0.0374(2) -0.31572(17) 0.077(3) Uani 1 1 d . . . H25 H 0.4491 -0.0128 -0.3231 0.092 Uiso 1 1 calc R . . H26 H 0.4977 -0.0394 -0.3015 0.092 Uiso 1 1 calc R . . C28 C 0.4550(8) -0.0688(2) -0.33188(19) 0.084(3) Uani 1 1 d . . . H27 H 0.5357 -0.0804 -0.3278 0.101 Uiso 1 1 calc R . . H28 H 0.4488 -0.0592 -0.3479 0.101 Uiso 1 1 calc R . . C29 C 0.3579(6) -0.09734(18) -0.32993(13) 0.0394(17) Uani 1 1 d . . . H29 H 0.3181 -0.1047 -0.3455 0.047 Uiso 1 1 calc R . . H30 H 0.3928 -0.1202 -0.3219 0.047 Uiso 1 1 calc R . . O2 O 0.0667(4) -0.14578(11) -0.32567(8) 0.0386(11) Uani 1 1 d . . . C30 C 0.1342(6) -0.18114(18) -0.32871(14) 0.0448(18) Uani 1 1 d . . . H31 H 0.2056 -0.1834 -0.3167 0.054 Uiso 1 1 calc R . . H32 H 0.1613 -0.1820 -0.3442 0.054 Uiso 1 1 calc R . . C31 C 0.0419(6) -0.2127(2) -0.32616(18) 0.068(3) Uani 1 1 d . . . H33 H 0.0460 -0.2322 -0.3382 0.082 Uiso 1 1 calc R . . H34 H 0.0601 -0.2247 -0.3108 0.082 Uiso 1 1 calc R . . C32 C -0.0808(6) -0.19545(19) -0.32881(16) 0.060(2) Uani 1 1 d . . . H35 H -0.1209 -0.2008 -0.3150 0.072 Uiso 1 1 calc R . . H36 H -0.1314 -0.2058 -0.3426 0.072 Uiso 1 1 calc R . . C33 C -0.0634(6) -0.15318(18) -0.33144(13) 0.0451(18) Uani 1 1 d . . . H37 H -0.0920 -0.1452 -0.3475 0.054 Uiso 1 1 calc R . . H38 H -0.1095 -0.1391 -0.3209 0.054 Uiso 1 1 calc R . . O3 O 0.0005(4) -0.06929(12) -0.30320(8) 0.0406(11) Uani 1 1 d . . . C34 C -0.0896(6) -0.0708(2) -0.28716(13) 0.0461(19) Uani 1 1 d . . . H39 H -0.0613 -0.0572 -0.2726 0.055 Uiso 1 1 calc R . . H40 H -0.1085 -0.0972 -0.2834 0.055 Uiso 1 1 calc R . . C35 C -0.2005(6) -0.0512(2) -0.30085(14) 0.056(2) Uani 1 1 d . . . H41 H -0.2483 -0.0692 -0.3114 0.067 Uiso 1 1 calc R . . H42 H -0.2532 -0.0402 -0.2902 0.067 Uiso 1 1 calc R . . C36 C -0.1472(7) -0.0207(2) -0.31436(14) 0.056(2) Uani 1 1 d . . . H43 H -0.1520 0.0041 -0.3067 0.067 Uiso 1 1 calc R . . H44 H -0.1910 -0.0191 -0.3303 0.067 Uiso 1 1 calc R . . C37 C -0.0136(6) -0.03215(19) -0.31483(13) 0.0444(18) Uani 1 1 d . . . H45 H 0.0041 -0.0341 -0.3310 0.053 Uiso 1 1 calc R . . H46 H 0.0417 -0.0134 -0.3065 0.053 Uiso 1 1 calc R . . O4 O 0.1997(4) -0.13157(14) -0.27668(8) 0.0476(12) Uani 1 1 d . . . C38 C 0.1305(7) -0.1545(3) -0.26270(16) 0.075(3) Uani 1 1 d . . . H47 H 0.0620 -0.1666 -0.2725 0.090 Uiso 1 1 calc R . . H48 H 0.0983 -0.1388 -0.2509 0.090 Uiso 1 1 calc R . . C39 C 0.2159(7) -0.1835(3) -0.25138(18) 0.076(3) Uani 1 1 d . . . H49 H 0.2186 -0.2058 -0.2615 0.091 Uiso 1 1 calc R . . H50 H 0.1918 -0.1917 -0.2364 0.091 Uiso 1 1 calc R . . C40 C 0.3385(6) -0.1633(2) -0.24770(13) 0.0493(19) Uani 1 1 d . . . H51 H 0.4050 -0.1811 -0.2495 0.059 Uiso 1 1 calc R . . H52 H 0.3533 -0.1518 -0.2321 0.059 Uiso 1 1 calc R . . C41 C 0.3284(6) -0.1327(2) -0.26671(12) 0.0424(17) Uani 1 1 d . . . H53 H 0.3546 -0.1080 -0.2600 0.051 Uiso 1 1 calc R . . H54 H 0.3794 -0.1393 -0.2787 0.051 Uiso 1 1 calc R . . B2 B 0.6806(6) -0.24024(18) -0.02267(13) 0.0272(16) Uani 1 1 d . . . C42 C 0.6105(5) -0.26632(15) -0.00845(10) 0.0248(13) Uani 1 1 d . . . C43 C 0.6326(5) -0.26283(15) 0.01693(10) 0.0241(13) Uani 1 1 d . . . C44 C 0.7248(5) -0.23735(16) 0.02773(11) 0.0292(14) Uani 1 1 d . . . H55 H 0.7392 -0.2367 0.0441 0.035 Uiso 1 1 calc R . . C45 C 0.7956(5) -0.21309(16) 0.01526(11) 0.0282(14) Uani 1 1 d . . . C46 C 0.7750(5) -0.21332(16) -0.01034(12) 0.0291(15) Uani 1 1 d . . . C47 C 0.5184(5) -0.29164(16) -0.01961(11) 0.0275(14) Uani 1 1 d . . . C48 C 0.4488(5) -0.31247(16) -0.00553(11) 0.0299(15) Uani 1 1 d . . . H56 H 0.3885 -0.3293 -0.0125 0.036 Uiso 1 1 calc R . . C49 C 0.4682(6) -0.30854(16) 0.01909(12) 0.0333(15) Uani 1 1 d . . . H57 H 0.4194 -0.3227 0.0280 0.040 Uiso 1 1 calc R . . C50 C 0.5561(5) -0.28464(17) 0.03043(12) 0.0335(15) Uani 1 1 d . . . H58 H 0.5661 -0.2826 0.0468 0.040 Uiso 1 1 calc R . . C51 C 0.8406(5) -0.18796(16) -0.02360(11) 0.0296(15) Uani 1 1 d . . . C52 C 0.9286(5) -0.16358(17) -0.01120(13) 0.0364(16) Uani 1 1 d . . . H59 H 0.9716 -0.1464 -0.0195 0.044 Uiso 1 1 calc R . . C53 C 0.9529(6) -0.16470(18) 0.01362(12) 0.0369(16) Uani 1 1 d . . . H60 H 1.0147 -0.1491 0.0214 0.044 Uiso 1 1 calc R . . C54 C 0.8883(5) -0.18794(17) 0.02644(12) 0.0349(16) Uani 1 1 d . . . H61 H 0.9048 -0.1875 0.0428 0.042 Uiso 1 1 calc R . . C55 C 0.6535(5) -0.24084(16) -0.04958(11) 0.0279(14) Uani 1 1 d . . . C56 C 0.5639(6) -0.26662(17) -0.06104(12) 0.0342(15) Uani 1 1 d . . . C57 C 0.5404(6) -0.26583(19) -0.08558(11) 0.0386(16) Uani 1 1 d . . . H62 H 0.4839 -0.2831 -0.0934 0.046 Uiso 1 1 calc R . . C58 C 0.5996(7) -0.2399(2) -0.09852(13) 0.0482(19) Uani 1 1 d . . . H63 H 0.5805 -0.2392 -0.1149 0.058 Uiso 1 1 calc R . . C59 C 0.6880(6) -0.21453(19) -0.08718(12) 0.0413(17) Uani 1 1 d . . . H64 H 0.7283 -0.1975 -0.0961 0.050 Uiso 1 1 calc R . . C60 C 0.7159(6) -0.21474(17) -0.06295(12) 0.0336(15) Uani 1 1 d . . . C61 C 0.5004(6) -0.29663(17) -0.04664(11) 0.0344(15) Uani 1 1 d . . . C62 C 0.3628(6) -0.29857(19) -0.05621(12) 0.0430(17) Uani 1 1 d . . . H65 H 0.3256 -0.2739 -0.0545 0.065 Uiso 1 1 calc R . . H66 H 0.3235 -0.3175 -0.0476 0.065 Uiso 1 1 calc R . . H67 H 0.3530 -0.3055 -0.0726 0.065 Uiso 1 1 calc R . . C63 C 0.5614(7) -0.33640(18) -0.05157(12) 0.0452(18) Uani 1 1 d . . . H68 H 0.5508 -0.3412 -0.0683 0.068 Uiso 1 1 calc R . . H69 H 0.5228 -0.3566 -0.0438 0.068 Uiso 1 1 calc R . . H70 H 0.6479 -0.3356 -0.0457 0.068 Uiso 1 1 calc R . . C64 C 0.8115(5) -0.18589(17) -0.05096(12) 0.0332(15) Uani 1 1 d . . . C65 C 0.7609(6) -0.14460(18) -0.05704(13) 0.0434(18) Uani 1 1 d . . . H71 H 0.7489 -0.1412 -0.0739 0.065 Uiso 1 1 calc R . . H72 H 0.8191 -0.1259 -0.0499 0.065 Uiso 1 1 calc R . . H73 H 0.6837 -0.1413 -0.0511 0.065 Uiso 1 1 calc R . . C66 C 0.9342(6) -0.1916(2) -0.06121(13) 0.0462(18) Uani 1 1 d . . . H74 H 0.9654 -0.2170 -0.0575 0.069 Uiso 1 1 calc R . . H75 H 0.9934 -0.1729 -0.0545 0.069 Uiso 1 1 calc R . . H76 H 0.9200 -0.1884 -0.0780 0.069 Uiso 1 1 calc R . . Li2 Li 0.3170(10) -0.1050(3) -0.1427(2) 0.044(3) Uani 1 1 d . . . O5 O 0.3376(5) -0.13380(15) -0.11331(9) 0.0593(14) Uani 1 1 d . . . C67 C 0.2760(10) -0.1710(3) -0.11221(17) 0.102(4) Uani 1 1 d U . . H77 H 0.1902 -0.1690 -0.1191 0.123 Uiso 1 1 calc R . . H78 H 0.3158 -0.1902 -0.1209 0.123 Uiso 1 1 calc R . . C68 C 0.2842(7) -0.1819(2) -0.08781(14) 0.063(2) Uani 1 1 d . . . H79 H 0.2942 -0.2095 -0.0860 0.076 Uiso 1 1 calc R . . H80 H 0.2105 -0.1741 -0.0813 0.076 Uiso 1 1 calc R . . C69 C 0.3967(6) -0.1609(2) -0.07553(13) 0.0499(19) Uani 1 1 d . . . H81 H 0.3804 -0.1500 -0.0606 0.060 Uiso 1 1 calc R . . H82 H 0.4671 -0.1780 -0.0726 0.060 Uiso 1 1 calc R . . C70 C 0.4189(8) -0.1296(3) -0.09292(15) 0.076(3) Uani 1 1 d . . . H83 H 0.4078 -0.1045 -0.0860 0.091 Uiso 1 1 calc R . . H84 H 0.5030 -0.1312 -0.0965 0.091 Uiso 1 1 calc R . . O6 O 0.3427(4) -0.14249(12) -0.16644(8) 0.0408(11) Uani 1 1 d . . . C71 C 0.2690(6) -0.17485(19) -0.17585(14) 0.0472(18) Uani 1 1 d . . . H85 H 0.2260 -0.1689 -0.1914 0.057 Uiso 1 1 calc R . . H86 H 0.2086 -0.1815 -0.1656 0.057 Uiso 1 1 calc R . . C72 C 0.3561(7) -0.2068(2) -0.1772(2) 0.094(4) Uani 1 1 d U . . H87 H 0.3359 -0.2280 -0.1674 0.113 Uiso 1 1 calc R . . H88 H 0.3519 -0.2158 -0.1933 0.113 Uiso 1 1 calc R . . C73 C 0.4771(8) -0.1927(3) -0.1690(2) 0.092(3) Uani 1 1 d U . . H89 H 0.5079 -0.2042 -0.1539 0.111 Uiso 1 1 calc R . . H90 H 0.5331 -0.1991 -0.1801 0.111 Uiso 1 1 calc R . . C74 C 0.4694(6) -0.1528(2) -0.16662(17) 0.065(3) Uani 1 1 d . . . H91 H 0.5012 -0.1402 -0.1797 0.078 Uiso 1 1 calc R . . H92 H 0.5183 -0.1446 -0.1520 0.078 Uiso 1 1 calc R . . O7 O 0.1580(4) -0.08217(13) -0.14995(8) 0.0429(12) Uani 1 1 d . . . C75 C 0.1176(6) -0.05581(19) -0.13296(13) 0.0454(18) Uani 1 1 d . . . H93 H 0.1388 -0.0295 -0.1364 0.055 Uiso 1 1 calc R . . H94 H 0.1547 -0.0622 -0.1170 0.055 Uiso 1 1 calc R . . C76 C -0.0198(6) -0.0611(2) -0.13576(14) 0.054(2) Uani 1 1 d . . . H95 H -0.0606 -0.0385 -0.1306 0.065 Uiso 1 1 calc R . . H96 H -0.0423 -0.0833 -0.1270 0.065 Uiso 1 1 calc R . . C77 C -0.0511(6) -0.0671(2) -0.16201(14) 0.053(2) Uani 1 1 d . . . H97 H -0.0535 -0.0429 -0.1705 0.063 Uiso 1 1 calc R . . H98 H -0.1297 -0.0802 -0.1658 0.063 Uiso 1 1 calc R . . C78 C 0.0547(6) -0.0921(2) -0.16747(12) 0.0429(18) Uani 1 1 d . . . H99 H 0.0342 -0.1192 -0.1664 0.051 Uiso 1 1 calc R . . H100 H 0.0738 -0.0870 -0.1832 0.051 Uiso 1 1 calc R . . O8 O 0.4317(4) -0.06384(14) -0.14037(10) 0.0577(15) Uani 1 1 d . . . C79 C 0.5577(7) -0.0626(3) -0.12846(17) 0.084(3) Uani 1 1 d . . . H101 H 0.5939 -0.0881 -0.1269 0.101 Uiso 1 1 calc R . . H102 H 0.5619 -0.0510 -0.1129 0.101 Uiso 1 1 calc R . . C80 C 0.6198(10) -0.0378(4) -0.14497(19) 0.117(4) Uani 1 1 d U . . H103 H 0.6507 -0.0536 -0.1569 0.140 Uiso 1 1 calc R . . H104 H 0.6886 -0.0240 -0.1363 0.140 Uiso 1 1 calc R . . C81 C 0.5235(9) -0.0100(3) -0.1563(2) 0.093(3) Uani 1 1 d U . . H105 H 0.5262 -0.0080 -0.1732 0.111 Uiso 1 1 calc R . . H106 H 0.5356 0.0154 -0.1493 0.111 Uiso 1 1 calc R . . C82 C 0.3996(7) -0.0275(2) -0.15134(15) 0.064(2) Uani 1 1 d . . . H107 H 0.3603 -0.0110 -0.1409 0.077 Uiso 1 1 calc R . . H108 H 0.3439 -0.0310 -0.1659 0.077 Uiso 1 1 calc R . . B3 B 0.1029(7) -0.4949(2) -0.07434(12) 0.0307(17) Uani 1 1 d . . . C83 C 0.0436(6) -0.52083(17) -0.09348(10) 0.0311(15) Uani 1 1 d . . . C84 C -0.0907(6) -0.51920(18) -0.09915(12) 0.0377(16) Uani 1 1 d . . . C85 C -0.1593(6) -0.49377(19) -0.08641(12) 0.0424(18) Uani 1 1 d . . . H109 H -0.2445 -0.4932 -0.0905 0.051 Uiso 1 1 calc R . . C86 C -0.1071(6) -0.46960(18) -0.06815(12) 0.0364(16) Uani 1 1 d . . . C87 C 0.0252(6) -0.46857(17) -0.06182(11) 0.0346(16) Uani 1 1 d . . . C88 C 0.1133(6) -0.54643(17) -0.10535(11) 0.0333(15) Uani 1 1 d . . . C89 C 0.0543(7) -0.56994(19) -0.12291(12) 0.0447(18) Uani 1 1 d . . . H110 H 0.0999 -0.5868 -0.1309 0.054 Uiso 1 1 calc R . . C90 C -0.0749(7) -0.5682(2) -0.12863(12) 0.051(2) Uani 1 1 d . . . H111 H -0.1132 -0.5841 -0.1405 0.061 Uiso 1 1 calc R . . C91 C -0.1462(7) -0.5439(2) -0.11726(12) 0.0444(18) Uani 1 1 d . . . H112 H -0.2314 -0.5436 -0.1215 0.053 Uiso 1 1 calc R . . C92 C 0.0815(6) -0.44440(17) -0.04314(11) 0.0356(16) Uani 1 1 d . . . C93 C 0.0066(7) -0.4212(2) -0.03163(13) 0.053(2) Uani 1 1 d . . . H113 H 0.0414 -0.4045 -0.0198 0.064 Uiso 1 1 calc R . . C94 C -0.1220(8) -0.4226(2) -0.03764(14) 0.056(2) Uani 1 1 d . . . H114 H -0.1708 -0.4074 -0.0292 0.068 Uiso 1 1 calc R . . C95 C -0.1773(7) -0.4450(2) -0.05502(14) 0.051(2) Uani 1 1 d . . . H115 H -0.2628 -0.4445 -0.0586 0.061 Uiso 1 1 calc R . . C96 C 0.2435(5) -0.49526(17) -0.06783(10) 0.0285(14) Uani 1 1 d . . . C97 C 0.3146(5) -0.52061(17) -0.07931(11) 0.0304(15) Uani 1 1 d . . . C98 C 0.4418(6) -0.5208(2) -0.07289(13) 0.0459(18) Uani 1 1 d . . . H116 H 0.4903 -0.5377 -0.0803 0.055 Uiso 1 1 calc R . . C99 C 0.4964(6) -0.4963(2) -0.05564(15) 0.054(2) Uani 1 1 d . . . H117 H 0.5817 -0.4965 -0.0515 0.064 Uiso 1 1 calc R . . C100 C 0.4254(6) -0.47152(19) -0.04444(12) 0.0439(18) Uani 1 1 d . . . H118 H 0.4637 -0.4548 -0.0330 0.053 Uiso 1 1 calc R . . C101 C 0.2973(6) -0.47088(17) -0.04988(11) 0.0359(16) Uani 1 1 d . . . C102 C 0.2559(6) -0.54986(18) -0.09832(12) 0.0382(16) Uani 1 1 d . . . C103 C 0.3206(7) -0.5460(2) -0.12061(13) 0.053(2) Uani 1 1 d . . . H119 H 0.3092 -0.5204 -0.1268 0.079 Uiso 1 1 calc R . . H120 H 0.2857 -0.5642 -0.1323 0.079 Uiso 1 1 calc R . . H121 H 0.4072 -0.5511 -0.1166 0.079 Uiso 1 1 calc R . . C104 C 0.2809(7) -0.59053(18) -0.08768(12) 0.0454(18) Uani 1 1 d . . . H122 H 0.3680 -0.5938 -0.0830 0.068 Uiso 1 1 calc R . . H123 H 0.2519 -0.6096 -0.0993 0.068 Uiso 1 1 calc R . . H124 H 0.2385 -0.5934 -0.0741 0.068 Uiso 1 1 calc R . . C105 C 0.2207(6) -0.44376(18) -0.03623(12) 0.0392(17) Uani 1 1 d . . . C106 C 0.2651(7) -0.40221(18) -0.03902(14) 0.055(2) Uani 1 1 d . . . H125 H 0.2570 -0.3957 -0.0555 0.082 Uiso 1 1 calc R . . H126 H 0.3501 -0.4001 -0.0322 0.082 Uiso 1 1 calc R . . H127 H 0.2160 -0.3849 -0.0311 0.082 Uiso 1 1 calc R . . C107 C 0.2467(8) -0.4545(2) -0.00985(13) 0.059(2) Uani 1 1 d . . . H128 H 0.2031 -0.4372 -0.0008 0.088 Uiso 1 1 calc R . . H129 H 0.3336 -0.4527 -0.0046 0.088 Uiso 1 1 calc R . . H130 H 0.2194 -0.4804 -0.0077 0.088 Uiso 1 1 calc R . . Li3 Li 0.8114(11) -0.3746(3) -0.1327(2) 0.047(3) Uani 1 1 d . . . O9 O 0.6759(5) -0.40745(14) -0.12685(9) 0.0566(14) Uani 1 1 d . . . C108 C 0.6524(7) -0.4465(2) -0.13564(14) 0.059(2) Uani 1 1 d . . . H131 H 0.7199 -0.4634 -0.1296 0.070 Uiso 1 1 calc R . . H132 H 0.6430 -0.4469 -0.1528 0.070 Uiso 1 1 calc R . . C109 C 0.5339(8) -0.4590(3) -0.12685(16) 0.080(3) Uani 1 1 d . . . H133 H 0.4701 -0.4642 -0.1400 0.096 Uiso 1 1 calc R . . H134 H 0.5473 -0.4821 -0.1173 0.096 Uiso 1 1 calc R . . C110 C 0.4996(10) -0.4268(4) -0.1129(2) 0.119(5) Uani 1 1 d . . . H135 H 0.4768 -0.4361 -0.0980 0.142 Uiso 1 1 calc R . . H136 H 0.4294 -0.4134 -0.1213 0.142 Uiso 1 1 calc R . . C111 C 0.6061(8) -0.4007(3) -0.10836(15) 0.072(3) Uani 1 1 d . . . H137 H 0.5791 -0.3741 -0.1084 0.087 Uiso 1 1 calc R . . H138 H 0.6543 -0.4062 -0.0932 0.087 Uiso 1 1 calc R . . O10 O 0.9510(4) -0.40165(12) -0.14046(9) 0.0452(12) Uani 1 1 d . . . C112 C 1.0572(6) -0.3824(2) -0.14747(15) 0.056(2) Uani 1 1 d . . . H139 H 1.0875 -0.3629 -0.1360 0.067 Uiso 1 1 calc R . . H140 H 1.0359 -0.3701 -0.1627 0.067 Uiso 1 1 calc R . . C113 C 1.1505(10) -0.4121(3) -0.1488(2) 0.112(4) Uani 1 1 d U . . H141 H 1.1480 -0.4211 -0.1649 0.135 Uiso 1 1 calc R . . H142 H 1.2321 -0.4018 -0.1435 0.135 Uiso 1 1 calc R . . C114 C 1.1230(8) -0.4431(3) -0.13360(19) 0.090(3) Uani 1 1 d U . . H143 H 1.1647 -0.4395 -0.1177 0.108 Uiso 1 1 calc R . . H144 H 1.1480 -0.4677 -0.1395 0.108 Uiso 1 1 calc R . . C115 C 0.9849(8) -0.4414(2) -0.13418(17) 0.071(3) Uani 1 1 d . . . H145 H 0.9443 -0.4591 -0.1458 0.085 Uiso 1 1 calc R . . H146 H 0.9618 -0.4479 -0.1189 0.085 Uiso 1 1 calc R . . O11 O 0.8705(5) -0.34606(14) -0.10470(10) 0.0726(17) Uani 1 1 d . . . C116 C 0.8564(11) -0.3081(3) -0.0991(2) 0.106(3) Uani 1 1 d U . . H147 H 0.7726 -0.3033 -0.0961 0.128 Uiso 1 1 calc R . . H148 H 0.8732 -0.2918 -0.1121 0.128 Uiso 1 1 calc R . . C117 C 0.9396(12) -0.3002(3) -0.0790(2) 0.121(3) Uani 1 1 d U . . H149 H 0.8950 -0.2943 -0.0659 0.145 Uiso 1 1 calc R . . H150 H 0.9896 -0.2781 -0.0818 0.145 Uiso 1 1 calc R . . C118 C 1.0179(12) -0.3334(3) -0.0733(2) 0.120(3) Uani 1 1 d U . . H151 H 1.1005 -0.3288 -0.0771 0.144 Uiso 1 1 calc R . . H152 H 1.0230 -0.3398 -0.0567 0.144 Uiso 1 1 calc R . . C119 C 0.9620(11) -0.3614(3) -0.0868(2) 0.111(4) Uani 1 1 d U . . H153 H 0.9233 -0.3793 -0.0770 0.133 Uiso 1 1 calc R . . H154 H 1.0230 -0.3755 -0.0942 0.133 Uiso 1 1 calc R . . O12 O 0.7379(4) -0.33524(11) -0.15397(8) 0.0387(11) Uani 1 1 d . . . C120 C 0.6115(6) -0.32373(19) -0.15380(13) 0.0451(18) Uani 1 1 d . . . H155 H 0.6005 -0.3123 -0.1387 0.054 Uiso 1 1 calc R . . H156 H 0.5566 -0.3456 -0.1567 0.054 Uiso 1 1 calc R . . C121 C 0.5867(6) -0.29472(18) -0.17339(14) 0.049(2) Uani 1 1 d . . . H157 H 0.5225 -0.2768 -0.1705 0.059 Uiso 1 1 calc R . . H158 H 0.5633 -0.3072 -0.1885 0.059 Uiso 1 1 calc R . . C122 C 0.7097(6) -0.27483(19) -0.17243(15) 0.055(2) Uani 1 1 d . . . H159 H 0.7184 -0.2547 -0.1606 0.066 Uiso 1 1 calc R . . H160 H 0.7197 -0.2637 -0.1876 0.066 Uiso 1 1 calc R . . C123 C 0.8020(6) -0.30683(18) -0.16590(12) 0.0397(17) Uani 1 1 d . . . H161 H 0.8294 -0.3177 -0.1799 0.048 Uiso 1 1 calc R . . H162 H 0.8733 -0.2973 -0.1556 0.048 Uiso 1 1 calc R . . B4 B 0.0107(6) -0.2402(2) -0.18681(13) 0.0292(17) Uani 1 1 d . . . C124 C 0.1021(5) -0.26618(16) -0.17247(11) 0.0271(14) Uani 1 1 d . . . C125 C 0.1253(5) -0.26131(18) -0.14763(12) 0.0360(16) Uani 1 1 d . . . C126 C 0.0551(5) -0.23454(18) -0.13650(11) 0.0343(16) Uani 1 1 d . . . H163 H 0.0679 -0.2332 -0.1201 0.041 Uiso 1 1 calc R . . C127 C -0.0340(5) -0.20952(17) -0.14884(11) 0.0298(14) Uani 1 1 d . . . C128 C -0.0572(5) -0.21138(17) -0.17416(10) 0.0273(14) Uani 1 1 d . . . C129 C 0.1691(5) -0.29367(16) -0.18442(12) 0.0298(15) Uani 1 1 d . . . C130 C 0.2576(5) -0.31582(18) -0.17102(13) 0.0378(16) Uani 1 1 d . . . H164 H 0.3023 -0.3339 -0.1783 0.045 Uiso 1 1 calc R . . C131 C 0.2803(6) -0.3110(2) -0.14635(14) 0.0456(19) Uani 1 1 d . . . H165 H 0.3404 -0.3261 -0.1377 0.055 Uiso 1 1 calc R . . C132 C 0.2176(6) -0.28500(19) -0.13464(12) 0.0408(17) Uani 1 1 d . . . H166 H 0.2347 -0.2827 -0.1183 0.049 Uiso 1 1 calc R . . C133 C -0.1456(5) -0.18603(16) -0.18682(11) 0.0287(14) Uani 1 1 d . . . C134 C -0.2086(5) -0.16066(17) -0.17432(11) 0.0326(15) Uani 1 1 d . . . H167 H -0.2666 -0.1442 -0.1825 0.039 Uiso 1 1 calc R . . C135 C -0.1875(6) -0.15910(19) -0.14980(12) 0.0412(17) Uani 1 1 d . . . H168 H -0.2328 -0.1420 -0.1419 0.049 Uiso 1 1 calc R . . C136 C -0.1016(6) -0.18222(19) -0.13702(12) 0.0409(17) Uani 1 1 d . . . H169 H -0.0874 -0.1801 -0.1207 0.049 Uiso 1 1 calc R . . C137 C -0.0160(5) -0.24342(15) -0.21363(10) 0.0230(13) Uani 1 1 d . . . C138 C 0.0460(5) -0.27202(17) -0.22520(11) 0.0320(15) Uani 1 1 d . . . C139 C 0.0208(6) -0.27537(18) -0.24948(11) 0.0350(15) Uani 1 1 d . . . H170 H 0.0606 -0.2940 -0.2573 0.042 Uiso 1 1 calc R . . C140 C -0.0644(6) -0.25075(19) -0.26224(12) 0.0396(17) Uani 1 1 d . . . H171 H -0.0809 -0.2533 -0.2786 0.048 Uiso 1 1 calc R . . C141 C -0.1250(6) -0.22247(17) -0.25104(12) 0.0355(16) Uani 1 1 d . . . H172 H -0.1807 -0.2061 -0.2598 0.043 Uiso 1 1 calc R . . C142 C -0.1017(5) -0.21882(16) -0.22639(11) 0.0294(14) Uani 1 1 d . . . C143 C 0.1435(5) -0.29935(16) -0.21129(12) 0.0321(15) Uani 1 1 d . . . C144 C 0.0941(6) -0.34115(17) -0.21590(13) 0.0438(18) Uani 1 1 d . . . H173 H 0.1549 -0.3592 -0.2089 0.066 Uiso 1 1 calc R . . H174 H 0.0775 -0.3456 -0.2326 0.066 Uiso 1 1 calc R . . H175 H 0.0195 -0.3444 -0.2090 0.066 Uiso 1 1 calc R . . C145 C 0.2649(6) -0.29459(19) -0.22180(13) 0.0446(18) Uani 1 1 d . . . H176 H 0.2893 -0.2680 -0.2210 0.067 Uiso 1 1 calc R . . H177 H 0.2531 -0.3028 -0.2380 0.067 Uiso 1 1 calc R . . H178 H 0.3281 -0.3099 -0.2130 0.067 Uiso 1 1 calc R . . C146 C -0.1665(5) -0.18621(16) -0.21416(11) 0.0274(14) Uani 1 1 d . . . C147 C -0.3046(5) -0.18797(19) -0.22283(12) 0.0380(16) Uani 1 1 d . . . H179 H -0.3363 -0.2126 -0.2190 0.057 Uiso 1 1 calc R . . H180 H -0.3184 -0.1843 -0.2396 0.057 Uiso 1 1 calc R . . H181 H -0.3461 -0.1681 -0.2153 0.057 Uiso 1 1 calc R . . C148 C -0.1133(6) -0.14743(17) -0.22207(12) 0.0430(17) Uani 1 1 d . . . H182 H -0.1531 -0.1264 -0.2153 0.065 Uiso 1 1 calc R . . H183 H -0.1280 -0.1455 -0.2390 0.065 Uiso 1 1 calc R . . H184 H -0.0262 -0.1465 -0.2169 0.065 Uiso 1 1 calc R . . Li4 Li 0.0335(9) -0.6339(3) -0.0332(2) 0.035(3) Uani 1 1 d . . . O13 O 0.1780(4) -0.60722(11) -0.01980(8) 0.0394(11) Uani 1 1 d . . . C149 C 0.2955(6) -0.62562(19) -0.01403(15) 0.053(2) Uani 1 1 d . . . H185 H 0.2955 -0.6414 0.0000 0.064 Uiso 1 1 calc R . . H186 H 0.3121 -0.6421 -0.0270 0.064 Uiso 1 1 calc R . . C150 C 0.3871(7) -0.5969(2) -0.0099(2) 0.090(4) Uani 1 1 d . . . H187 H 0.4480 -0.6005 -0.0206 0.108 Uiso 1 1 calc R . . H188 H 0.4287 -0.5990 0.0061 0.108 Uiso 1 1 calc R . . C151 C 0.3324(6) -0.55906(19) -0.01350(15) 0.058(2) Uani 1 1 d . . . H189 H 0.3683 -0.5452 -0.0256 0.069 Uiso 1 1 calc R . . H190 H 0.3454 -0.5442 0.0010 0.069 Uiso 1 1 calc R . . C152 C 0.1972(6) -0.56593(16) -0.02102(13) 0.0389(17) Uani 1 1 d . . . H191 H 0.1486 -0.5526 -0.0106 0.047 Uiso 1 1 calc R . . H192 H 0.1730 -0.5567 -0.0370 0.047 Uiso 1 1 calc R . . O14 O 0.0140(4) -0.67976(12) -0.01549(8) 0.0387(11) Uani 1 1 d . . . C153 C -0.0384(6) -0.71459(17) -0.02651(12) 0.0401(17) Uani 1 1 d . . . H193 H 0.0260 -0.7311 -0.0310 0.048 Uiso 1 1 calc R . . H194 H -0.0956 -0.7085 -0.0405 0.048 Uiso 1 1 calc R . . C154 C -0.1046(7) -0.7341(2) -0.00827(14) 0.055(2) Uani 1 1 d . . . H195 H -0.1927 -0.7294 -0.0114 0.066 Uiso 1 1 calc R . . H196 H -0.0902 -0.7616 -0.0081 0.066 Uiso 1 1 calc R . . C155 C -0.0506(8) -0.7163(3) 0.01478(14) 0.067(2) Uani 1 1 d . . . H197 H -0.0145 -0.7360 0.0256 0.080 Uiso 1 1 calc R . . H198 H -0.1138 -0.7029 0.0219 0.080 Uiso 1 1 calc R . . C156 C 0.0474(6) -0.68851(19) 0.00901(12) 0.0456(18) Uani 1 1 d . . . H199 H 0.0477 -0.6654 0.0185 0.055 Uiso 1 1 calc R . . H200 H 0.1285 -0.7003 0.0118 0.055 Uiso 1 1 calc R . . O15 O 0.0513(4) -0.65374(12) -0.06423(8) 0.0378(11) Uani 1 1 d . . . C157 C -0.0392(7) -0.6545(2) -0.08503(12) 0.0470(18) Uani 1 1 d . . . H201 H -0.0465 -0.6293 -0.0924 0.056 Uiso 1 1 calc R . . H202 H -0.1192 -0.6619 -0.0810 0.056 Uiso 1 1 calc R . . C158 C 0.0041(7) -0.6834(2) -0.10145(12) 0.056(2) Uani 1 1 d . . . H203 H 0.0490 -0.6710 -0.1129 0.068 Uiso 1 1 calc R . . H204 H -0.0647 -0.6976 -0.1098 0.068 Uiso 1 1 calc R . . C159 C 0.0879(7) -0.7095(2) -0.08525(13) 0.0500(19) Uani 1 1 d . . . H205 H 0.0413 -0.7292 -0.0783 0.060 Uiso 1 1 calc R . . H206 H 0.1494 -0.7217 -0.0935 0.060 Uiso 1 1 calc R . . C160 C 0.1460(6) -0.68159(17) -0.06692(12) 0.0389(17) Uani 1 1 d . . . H207 H 0.1723 -0.6947 -0.0521 0.047 Uiso 1 1 calc R . . H208 H 0.2171 -0.6692 -0.0721 0.047 Uiso 1 1 calc R . . O16 O -0.1154(4) -0.60519(11) -0.03576(7) 0.0340(10) Uani 1 1 d . . . C161 C -0.1360(6) -0.57138(18) -0.05102(12) 0.0401(17) Uani 1 1 d . . . H209 H -0.0723 -0.5692 -0.0612 0.048 Uiso 1 1 calc R . . H210 H -0.1367 -0.5481 -0.0417 0.048 Uiso 1 1 calc R . . C162 C -0.2614(6) -0.5782(2) -0.06549(12) 0.0427(17) Uani 1 1 d . . . H211 H -0.3014 -0.5541 -0.0706 0.051 Uiso 1 1 calc R . . H212 H -0.2546 -0.5941 -0.0792 0.051 Uiso 1 1 calc R . . C163 C -0.3298(5) -0.59891(18) -0.04781(11) 0.0347(15) Uani 1 1 d . . . H213 H -0.3608 -0.5809 -0.0371 0.042 Uiso 1 1 calc R . . H214 H -0.3982 -0.6138 -0.0557 0.042 Uiso 1 1 calc R . . C164 C -0.2320(5) -0.62477(17) -0.03492(12) 0.0347(16) Uani 1 1 d . . . H215 H -0.2463 -0.6286 -0.0187 0.042 Uiso 1 1 calc R . . H216 H -0.2322 -0.6497 -0.0426 0.042 Uiso 1 1 calc R . . B5 B 0.3632(6) -0.23990(18) -0.35059(12) 0.0252(16) Uani 1 1 d . . . C165 C 0.2977(5) -0.26680(16) -0.33673(11) 0.0263(14) Uani 1 1 d . . . C166 C 0.3195(5) -0.26538(17) -0.31151(11) 0.0290(14) Uani 1 1 d . . . C167 C 0.4055(5) -0.23870(17) -0.30009(11) 0.0331(15) Uani 1 1 d . . . H217 H 0.4185 -0.2383 -0.2837 0.040 Uiso 1 1 calc R . . C168 C 0.4722(5) -0.21275(17) -0.31234(11) 0.0302(15) Uani 1 1 d . . . C169 C 0.4518(5) -0.21153(16) -0.33777(11) 0.0280(14) Uani 1 1 d . . . C170 C 0.2105(5) -0.29387(17) -0.34854(12) 0.0313(15) Uani 1 1 d . . . C171 C 0.1463(5) -0.31815(17) -0.33514(12) 0.0354(16) Uani 1 1 d . . . H218 H 0.0892 -0.3356 -0.3425 0.042 Uiso 1 1 calc R . . C172 C 0.1683(6) -0.31621(19) -0.31033(13) 0.0412(17) Uani 1 1 d . . . H219 H 0.1253 -0.3328 -0.3016 0.049 Uiso 1 1 calc R . . C173 C 0.2505(6) -0.29096(19) -0.29861(12) 0.0398(17) Uani 1 1 d . . . H220 H 0.2617 -0.2903 -0.2822 0.048 Uiso 1 1 calc R . . C174 C 0.5173(5) -0.18513(16) -0.35058(11) 0.0279(14) Uani 1 1 d . . . C175 C 0.6022(5) -0.16083(17) -0.33813(12) 0.0337(15) Uani 1 1 d . . . H221 H 0.6463 -0.1436 -0.3462 0.040 Uiso 1 1 calc R . . C176 C 0.6228(6) -0.16198(19) -0.31304(13) 0.0403(17) Uani 1 1 d . . . H222 H 0.6800 -0.1452 -0.3050 0.048 Uiso 1 1 calc R . . C177 C 0.5619(6) -0.18661(19) -0.30055(11) 0.0364(16) Uani 1 1 d . . . H223 H 0.5781 -0.1867 -0.2841 0.044 Uiso 1 1 calc R . . C178 C 0.3391(5) -0.23983(16) -0.37745(11) 0.0258(14) Uani 1 1 d . . . C179 C 0.2564(5) -0.26664(17) -0.38961(11) 0.0309(15) Uani 1 1 d . . . C180 C 0.2377(6) -0.26573(18) -0.41418(11) 0.0357(16) Uani 1 1 d . . . H224 H 0.1837 -0.2833 -0.4223 0.043 Uiso 1 1 calc R . . C181 C 0.2965(6) -0.23973(19) -0.42660(12) 0.0391(17) Uani 1 1 d . . . H225 H 0.2823 -0.2398 -0.4430 0.047 Uiso 1 1 calc R . . C182 C 0.3782(6) -0.21294(18) -0.41476(11) 0.0366(16) Uani 1 1 d . . . H226 H 0.4171 -0.1950 -0.4233 0.044 Uiso 1 1 calc R . . C183 C 0.4009(5) -0.21317(17) -0.39044(11) 0.0306(15) Uani 1 1 d . . . C184 C 0.1908(6) -0.29759(18) -0.37582(12) 0.0343(15) Uani 1 1 d . . . C185 C 0.0528(5) -0.29689(18) -0.38477(13) 0.0410(17) Uani 1 1 d . . . H227 H 0.0126 -0.3173 -0.3775 0.062 Uiso 1 1 calc R . . H228 H 0.0403 -0.3003 -0.4016 0.062 Uiso 1 1 calc R . . H229 H 0.0187 -0.2726 -0.3809 0.062 Uiso 1 1 calc R . . C186 C 0.2459(6) -0.33704(17) -0.38196(13) 0.0424(17) Uani 1 1 d . . . H230 H 0.2058 -0.3574 -0.3745 0.064 Uiso 1 1 calc R . . H231 H 0.3327 -0.3374 -0.3764 0.064 Uiso 1 1 calc R . . H232 H 0.2332 -0.3407 -0.3988 0.064 Uiso 1 1 calc R . . C187 C 0.4939(5) -0.18302(17) -0.37783(11) 0.0293(14) Uani 1 1 d . . . C188 C 0.4424(6) -0.14240(17) -0.38465(12) 0.0429(17) Uani 1 1 d . . . H233 H 0.3622 -0.1396 -0.3798 0.064 Uiso 1 1 calc R . . H234 H 0.4362 -0.1391 -0.4015 0.064 Uiso 1 1 calc R . . H235 H 0.4970 -0.1233 -0.3769 0.064 Uiso 1 1 calc R . . C189 C 0.6191(6) -0.18882(18) -0.38713(12) 0.0405(17) Uani 1 1 d . . . H236 H 0.6770 -0.1700 -0.3802 0.061 Uiso 1 1 calc R . . H237 H 0.6079 -0.1860 -0.4040 0.061 Uiso 1 1 calc R . . H238 H 0.6500 -0.2141 -0.3830 0.061 Uiso 1 1 calc R . . Li5 Li 0.6498(9) -0.3765(3) -0.3008(2) 0.041(3) Uani 1 1 d . . . O17 O 0.6618(5) -0.34667(14) -0.27228(9) 0.0606(15) Uani 1 1 d . . . C190 C 0.7416(7) -0.3504(2) -0.25031(13) 0.056(2) Uani 1 1 d . . . H239 H 0.8273 -0.3490 -0.2529 0.067 Uiso 1 1 calc R . . H240 H 0.7282 -0.3750 -0.2430 0.067 Uiso 1 1 calc R . . C191 C 0.7112(7) -0.3176(2) -0.23447(13) 0.057(2) Uani 1 1 d . . . H241 H 0.6908 -0.3273 -0.2196 0.069 Uiso 1 1 calc R . . H242 H 0.7802 -0.2999 -0.2313 0.069 Uiso 1 1 calc R . . C192 C 0.6018(7) -0.2981(2) -0.24833(14) 0.060(2) Uani 1 1 d . . . H243 H 0.5255 -0.3072 -0.2434 0.072 Uiso 1 1 calc R . . H244 H 0.6067 -0.2704 -0.2463 0.072 Uiso 1 1 calc R . . C193 C 0.6081(8) -0.3087(2) -0.27325(14) 0.061(2) Uani 1 1 d . . . H245 H 0.5263 -0.3089 -0.2823 0.074 Uiso 1 1 calc R . . H246 H 0.6592 -0.2906 -0.2805 0.074 Uiso 1 1 calc R . . O18 O 0.7707(4) -0.41679(15) -0.29683(11) 0.0645(16) Uani 1 1 d . . . C194 C 0.7441(8) -0.4544(2) -0.30734(17) 0.075(3) Uani 1 1 d . . . H247 H 0.6952 -0.4520 -0.3228 0.090 Uiso 1 1 calc R . . H248 H 0.6996 -0.4702 -0.2973 0.090 Uiso 1 1 calc R . . C195 C 0.8728(10) -0.4720(3) -0.3095(2) 0.099(3) Uani 1 1 d U . . H249 H 0.8844 -0.4962 -0.3010 0.119 Uiso 1 1 calc R . . H250 H 0.8828 -0.4763 -0.3259 0.119 Uiso 1 1 calc R . . C196 C 0.9603(10) -0.4424(4) -0.2987(2) 0.120(4) Uani 1 1 d U . . H251 H 0.9934 -0.4280 -0.3110 0.144 Uiso 1 1 calc R . . H252 H 1.0284 -0.4546 -0.2888 0.144 Uiso 1 1 calc R . . C197 C 0.8937(8) -0.4162(3) -0.28436(17) 0.092(4) Uani 1 1 d . . . H253 H 0.8957 -0.4257 -0.2683 0.110 Uiso 1 1 calc R . . H254 H 0.9283 -0.3905 -0.2839 0.110 Uiso 1 1 calc R . . O19 O 0.6833(4) -0.34050(12) -0.32450(8) 0.0389(11) Uani 1 1 d . . . C198 C 0.6022(6) -0.31265(19) -0.33755(13) 0.0449(18) Uani 1 1 d . . . H255 H 0.5404 -0.3037 -0.3282 0.054 Uiso 1 1 calc R . . H256 H 0.5609 -0.3238 -0.3521 0.054 Uiso 1 1 calc R . . C199 C 0.6861(7) -0.2799(2) -0.34285(17) 0.071(3) Uani 1 1 d . . . H257 H 0.6610 -0.2695 -0.3585 0.085 Uiso 1 1 calc R . . H258 H 0.6859 -0.2593 -0.3314 0.085 Uiso 1 1 calc R . . C200 C 0.8074(7) -0.2979(2) -0.34123(19) 0.081(3) Uani 1 1 d . . . H259 H 0.8718 -0.2792 -0.3365 0.097 Uiso 1 1 calc R . . H260 H 0.8202 -0.3087 -0.3564 0.097 Uiso 1 1 calc R . . C201 C 0.8092(6) -0.3283(2) -0.32343(13) 0.0464(19) Uani 1 1 d . . . H261 H 0.8612 -0.3495 -0.3270 0.056 Uiso 1 1 calc R . . H262 H 0.8398 -0.3185 -0.3079 0.056 Uiso 1 1 calc R . . O20 O 0.4960(4) -0.40179(13) -0.30804(8) 0.0428(12) Uani 1 1 d . . . C202 C 0.4559(6) -0.4252(2) -0.28966(12) 0.0441(18) Uani 1 1 d . . . H263 H 0.4989 -0.4179 -0.2743 0.053 Uiso 1 1 calc R . . H264 H 0.4720 -0.4522 -0.2923 0.053 Uiso 1 1 calc R . . C203 C 0.3201(6) -0.4183(2) -0.29071(13) 0.0508(19) Uani 1 1 d . . . H265 H 0.3032 -0.3949 -0.2825 0.061 Uiso 1 1 calc R . . H266 H 0.2789 -0.4398 -0.2843 0.061 Uiso 1 1 calc R . . C204 C 0.2829(6) -0.4145(2) -0.31739(13) 0.0490(19) Uani 1 1 d . . . H267 H 0.2730 -0.4395 -0.3249 0.059 Uiso 1 1 calc R . . H268 H 0.2067 -0.4001 -0.3210 0.059 Uiso 1 1 calc R . . C205 C 0.3899(6) -0.3930(2) -0.32506(12) 0.0472(19) Uani 1 1 d . . . H269 H 0.4037 -0.4011 -0.3407 0.057 Uiso 1 1 calc R . . H270 H 0.3739 -0.3655 -0.3254 0.057 Uiso 1 1 calc R . . B6 B -0.2121(6) -0.49395(19) -0.41591(12) 0.0269(16) Uani 1 1 d . . . C206 C -0.2719(5) -0.46512(16) -0.40187(10) 0.0292(14) Uani 1 1 d . . . C207 C -0.4036(7) -0.4643(2) -0.40336(13) 0.048(2) Uani 1 1 d . . . C208 C -0.4721(7) -0.4890(2) -0.41762(15) 0.058(2) Uani 1 1 d . . . H271 H -0.5574 -0.4873 -0.4183 0.070 Uiso 1 1 calc R . . C209 C -0.4259(7) -0.5172(2) -0.43159(14) 0.053(2) Uani 1 1 d . . . C210 C -0.2929(7) -0.52161(18) -0.43090(12) 0.0418(17) Uani 1 1 d . . . C211 C -0.1973(8) -0.43903(19) -0.38708(12) 0.055(2) Uani 1 1 d . . . C212 C -0.2459(11) -0.4134(3) -0.37288(16) 0.078(3) Uani 1 1 d . . . H272 H -0.1960 -0.3968 -0.3630 0.094 Uiso 1 1 calc R . . C213 C -0.3688(12) -0.4131(3) -0.37370(16) 0.080(3) Uani 1 1 d . . . H273 H -0.4007 -0.3958 -0.3637 0.095 Uiso 1 1 calc R . . C214 C -0.4541(8) -0.4357(3) -0.38774(17) 0.075(3) Uani 1 1 d . . . H274 H -0.5385 -0.4330 -0.3874 0.090 Uiso 1 1 calc R . . C215 C -0.2448(8) -0.5497(2) -0.44417(14) 0.060(2) Uani 1 1 d . . . C216 C -0.3312(9) -0.5743(2) -0.46004(14) 0.060(2) Uani 1 1 d . . . H275 H -0.3036 -0.5932 -0.4696 0.072 Uiso 1 1 calc R . . C217 C -0.4525(11) -0.5675(3) -0.45958(18) 0.084(3) Uani 1 1 d . . . H276 H -0.5069 -0.5827 -0.4695 0.101 Uiso 1 1 calc R . . C218 C -0.5022(10) -0.5426(3) -0.44721(18) 0.084(3) Uani 1 1 d . . . H277 H -0.5877 -0.5410 -0.4483 0.100 Uiso 1 1 calc R . . C219 C -0.0750(6) -0.4966(2) -0.41369(12) 0.0414(18) Uani 1 1 d . . . C220 C 0.0005(6) -0.4705(2) -0.39947(15) 0.056(2) Uani 1 1 d . . . C221 C 0.1369(7) -0.4772(3) -0.39787(16) 0.075(3) Uani 1 1 d . . . H278 H 0.1946 -0.4612 -0.3893 0.090 Uiso 1 1 calc R . . C222 C 0.1708(8) -0.5093(3) -0.41035(18) 0.071(3) Uani 1 1 d . . . H279 H 0.2552 -0.5140 -0.4090 0.085 Uiso 1 1 calc R . . C223 C 0.1003(10) -0.5341(3) -0.4238(2) 0.085(3) Uani 1 1 d . . . H280 H 0.1347 -0.5545 -0.4312 0.102 Uiso 1 1 calc R . . C224 C -0.0231(7) -0.5288(3) -0.42620(15) 0.066(3) Uani 1 1 d . . . C225 C -0.0543(8) -0.4364(2) -0.38856(14) 0.066(3) Uani 1 1 d . . . C226 C 0.0210(10) -0.4294(3) -0.36443(17) 0.099(3) Uani 1 1 d U . . H281 H 0.0259 -0.4527 -0.3554 0.149 Uiso 1 1 calc R . . H282 H -0.0183 -0.4098 -0.3562 0.149 Uiso 1 1 calc R . . H283 H 0.1025 -0.4211 -0.3665 0.149 Uiso 1 1 calc R . . C227 C -0.0408(9) -0.4009(2) -0.40444(16) 0.085(3) Uani 1 1 d . . . H284 H 0.0451 -0.3952 -0.4044 0.128 Uiso 1 1 calc R . . H285 H -0.0813 -0.3792 -0.3985 0.128 Uiso 1 1 calc R . . H286 H -0.0780 -0.4064 -0.4203 0.128 Uiso 1 1 calc R . . C228 C -0.1096(9) -0.5568(2) -0.44217(15) 0.063(2) Uani 1 1 d . . . C229 C -0.0786(10) -0.5973(2) -0.43060(17) 0.092(3) Uani 1 1 d . . . H287 H -0.1195 -0.6001 -0.4169 0.138 Uiso 1 1 calc R . . H288 H 0.0090 -0.5995 -0.4261 0.138 Uiso 1 1 calc R . . H289 H -0.1062 -0.6172 -0.4418 0.138 Uiso 1 1 calc R . . C230 C -0.0609(10) -0.5574(3) -0.46667(16) 0.092(3) Uani 1 1 d U . . H290 H -0.0922 -0.5798 -0.4754 0.138 Uiso 1 1 calc R . . H291 H 0.0276 -0.5582 -0.4643 0.138 Uiso 1 1 calc R . . H292 H -0.0883 -0.5347 -0.4754 0.138 Uiso 1 1 calc R . . Li6 Li 0.4724(11) -0.3856(3) -0.4699(2) 0.045(3) Uani 1 1 d . . . O21 O 0.5378(5) -0.35376(14) -0.44360(9) 0.0557(14) Uani 1 1 d . . . C231 C 0.4866(9) -0.3177(2) -0.43718(17) 0.078(3) Uani 1 1 d . . . H293 H 0.3990 -0.3204 -0.4363 0.094 Uiso 1 1 calc R . . H294 H 0.4978 -0.2981 -0.4487 0.094 Uiso 1 1 calc R . . C232 C 0.5526(8) -0.3074(3) -0.41413(18) 0.096(4) Uani 1 1 d . . . H295 H 0.5655 -0.2798 -0.4131 0.115 Uiso 1 1 calc R . . H296 H 0.5057 -0.3152 -0.4017 0.115 Uiso 1 1 calc R . . C233 C 0.6700(10) -0.3274(3) -0.41180(18) 0.095(3) Uani 1 1 d . . . H297 H 0.6900 -0.3378 -0.3960 0.114 Uiso 1 1 calc R . . H298 H 0.7353 -0.3100 -0.4148 0.114 Uiso 1 1 calc R . . C234 C 0.6563(7) -0.3589(2) -0.42950(14) 0.061(2) Uani 1 1 d . . . H299 H 0.7218 -0.3576 -0.4393 0.073 Uiso 1 1 calc R . . H300 H 0.6603 -0.3837 -0.4217 0.073 Uiso 1 1 calc R . . O22 O 0.3950(4) -0.34986(12) -0.49311(8) 0.0407(12) Uani 1 1 d . . . C235 C 0.4634(6) -0.32326(18) -0.50592(12) 0.0372(16) Uani 1 1 d . . . H301 H 0.5007 -0.3366 -0.5181 0.045 Uiso 1 1 calc R . . H302 H 0.5278 -0.3106 -0.4953 0.045 Uiso 1 1 calc R . . C236 C 0.3690(5) -0.29434(17) -0.51676(12) 0.0366(16) Uani 1 1 d . . . H303 H 0.3658 -0.2722 -0.5065 0.044 Uiso 1 1 calc R . . H304 H 0.3876 -0.2857 -0.5320 0.044 Uiso 1 1 calc R . . C237 C 0.2493(6) -0.31650(18) -0.51922(12) 0.0385(16) Uani 1 1 d . . . H305 H 0.2399 -0.3327 -0.5331 0.046 Uiso 1 1 calc R . . H306 H 0.1788 -0.2994 -0.5198 0.046 Uiso 1 1 calc R . . C238 C 0.2665(6) -0.34015(18) -0.49674(12) 0.0379(16) Uani 1 1 d . . . H307 H 0.2445 -0.3253 -0.4836 0.045 Uiso 1 1 calc R . . H308 H 0.2160 -0.3632 -0.4985 0.045 Uiso 1 1 calc R . . O23 O 0.6007(4) -0.41309(11) -0.48086(8) 0.0380(11) Uani 1 1 d . . . C239 C 0.6379(9) -0.4513(2) -0.47330(18) 0.087(3) Uani 1 1 d U . . H309 H 0.5904 -0.4705 -0.4829 0.104 Uiso 1 1 calc R . . H310 H 0.6275 -0.4553 -0.4569 0.104 Uiso 1 1 calc R . . C240 C 0.7748(9) -0.4531(3) -0.47662(19) 0.096(3) Uani 1 1 d U . . H311 H 0.8269 -0.4457 -0.4622 0.116 Uiso 1 1 calc R . . H312 H 0.7972 -0.4789 -0.4809 0.116 Uiso 1 1 calc R . . C241 C 0.7870(9) -0.4277(3) -0.4943(2) 0.105(4) Uani 1 1 d U . . H313 H 0.7677 -0.4401 -0.5096 0.126 Uiso 1 1 calc R . . H314 H 0.8708 -0.4180 -0.4929 0.126 Uiso 1 1 calc R . . C242 C 0.7017(8) -0.3971(2) -0.49194(18) 0.075(3) Uani 1 1 d . . . H315 H 0.6706 -0.3866 -0.5073 0.090 Uiso 1 1 calc R . . H316 H 0.7421 -0.3766 -0.4823 0.090 Uiso 1 1 calc R . . O24 O 0.3397(5) -0.41912(15) -0.46382(11) 0.0640(16) Uani 1 1 d . . . C243 C 0.2532(9) -0.4142(3) -0.44738(18) 0.083(3) Uani 1 1 d . . . H317 H 0.2353 -0.3872 -0.4452 0.100 Uiso 1 1 calc R . . H318 H 0.2834 -0.4255 -0.4322 0.100 Uiso 1 1 calc R . . C244 C 0.1374(7) -0.4360(2) -0.45968(17) 0.069(3) Uani 1 1 d . . . H319 H 0.0853 -0.4445 -0.4482 0.083 Uiso 1 1 calc R . . H320 H 0.0893 -0.4198 -0.4713 0.083 Uiso 1 1 calc R . . C245 C 0.1919(9) -0.4704(3) -0.47143(18) 0.091(3) Uani 1 1 d . . . H321 H 0.2000 -0.4927 -0.4611 0.109 Uiso 1 1 calc R . . H322 H 0.1418 -0.4773 -0.4862 0.109 Uiso 1 1 calc R . . C246 C 0.3138(7) -0.4558(2) -0.47553(16) 0.070(3) Uani 1 1 d . . . H323 H 0.3771 -0.4742 -0.4696 0.084 Uiso 1 1 calc R . . H324 H 0.3154 -0.4527 -0.4924 0.084 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.034(4) 0.018(4) 0.032(4) 0.008(3) 0.008(3) 0.001(3) C1 0.024(3) 0.021(3) 0.030(3) 0.007(3) -0.001(3) 0.002(2) C2 0.027(3) 0.023(3) 0.040(4) 0.004(3) -0.003(3) 0.002(3) C3 0.024(3) 0.035(4) 0.049(4) 0.011(3) 0.006(3) 0.004(3) C4 0.027(3) 0.024(3) 0.035(4) 0.008(3) 0.003(3) 0.003(3) C5 0.036(4) 0.020(3) 0.028(3) 0.003(3) -0.001(3) -0.003(3) C6 0.031(4) 0.024(3) 0.038(4) 0.005(3) 0.003(3) 0.001(3) C7 0.047(4) 0.031(4) 0.033(4) -0.002(3) -0.001(3) -0.004(3) C8 0.043(4) 0.036(4) 0.033(4) 0.005(3) -0.005(3) -0.014(3) C9 0.027(4) 0.029(4) 0.053(5) 0.012(3) -0.007(3) -0.005(3) C10 0.034(4) 0.031(4) 0.033(4) 0.004(3) 0.006(3) 0.003(3) C11 0.048(5) 0.028(4) 0.052(5) -0.010(3) 0.001(4) 0.002(3) C12 0.061(5) 0.032(4) 0.052(5) -0.003(4) 0.018(4) 0.012(3) C13 0.052(5) 0.036(4) 0.047(5) 0.008(4) 0.015(4) 0.007(3) C14 0.029(3) 0.024(3) 0.033(4) 0.008(3) -0.001(3) 0.001(3) C15 0.031(4) 0.027(3) 0.027(3) 0.005(3) 0.005(3) 0.002(3) C16 0.028(4) 0.035(4) 0.046(4) 0.005(3) 0.006(3) 0.004(3) C17 0.026(4) 0.039(4) 0.060(5) 0.013(4) 0.006(3) 0.001(3) C18 0.029(4) 0.039(4) 0.045(4) 0.010(3) -0.008(3) -0.013(3) C19 0.035(4) 0.029(3) 0.030(4) 0.009(3) 0.004(3) -0.003(3) C20 0.040(4) 0.020(3) 0.042(4) 0.003(3) 0.001(3) 0.001(3) C21 0.047(4) 0.026(4) 0.055(5) -0.004(3) -0.002(3) 0.001(3) C22 0.048(4) 0.050(4) 0.043(5) -0.009(4) 0.007(3) 0.004(3) C23 0.031(4) 0.036(4) 0.039(4) 0.006(3) -0.008(3) -0.007(3) C24 0.057(5) 0.061(5) 0.047(5) -0.013(4) -0.006(4) -0.007(4) C25 0.061(5) 0.033(4) 0.045(5) -0.001(3) 0.006(4) -0.010(3) Li1 0.034(6) 0.029(6) 0.047(7) 0.001(5) 0.003(5) -0.004(5) O1 0.028(2) 0.030(2) 0.038(3) -0.007(2) 0.0123(19) -0.0062(18) C26 0.045(5) 0.048(5) 0.076(6) -0.030(4) 0.023(4) -0.011(4) C27 0.063(6) 0.064(6) 0.113(8) -0.044(6) 0.045(6) -0.028(4) C28 0.059(6) 0.059(6) 0.146(10) -0.041(6) 0.058(6) -0.018(4) C29 0.032(4) 0.034(4) 0.055(5) -0.012(3) 0.017(3) -0.001(3) O2 0.030(2) 0.029(2) 0.055(3) -0.004(2) -0.002(2) 0.0007(19) C30 0.034(4) 0.037(4) 0.063(5) -0.012(4) 0.006(3) 0.003(3) C31 0.036(4) 0.036(4) 0.136(9) 0.004(5) 0.023(5) 0.004(3) C32 0.036(4) 0.037(4) 0.105(7) 0.014(4) 0.004(4) 0.004(3) C33 0.032(4) 0.037(4) 0.063(5) -0.008(4) -0.006(3) 0.000(3) O3 0.036(3) 0.035(3) 0.054(3) -0.005(2) 0.017(2) -0.001(2) C34 0.037(4) 0.044(4) 0.060(5) -0.007(4) 0.017(4) 0.001(3) C35 0.035(4) 0.067(5) 0.068(6) -0.025(5) 0.009(4) 0.001(4) C36 0.053(5) 0.067(5) 0.047(5) -0.001(4) 0.000(4) 0.016(4) C37 0.049(4) 0.036(4) 0.047(5) -0.006(3) 0.003(3) -0.001(3) O4 0.037(3) 0.055(3) 0.049(3) 0.009(3) -0.002(2) -0.006(2) C38 0.055(5) 0.092(7) 0.076(7) 0.036(5) 0.003(5) -0.030(5) C39 0.058(6) 0.076(6) 0.092(7) 0.032(6) 0.002(5) 0.003(5) C40 0.048(5) 0.053(5) 0.045(5) -0.005(4) -0.001(4) 0.005(4) C41 0.034(4) 0.054(4) 0.038(4) 0.005(4) 0.002(3) 0.000(3) B2 0.026(4) 0.020(3) 0.035(4) -0.007(3) 0.001(3) 0.007(3) C42 0.024(3) 0.018(3) 0.033(4) 0.005(3) 0.006(3) 0.001(2) C43 0.021(3) 0.021(3) 0.030(3) -0.001(3) 0.002(3) 0.002(2) C44 0.034(4) 0.031(3) 0.021(3) 0.004(3) -0.002(3) 0.001(3) C45 0.020(3) 0.026(3) 0.039(4) -0.005(3) 0.005(3) 0.005(3) C46 0.021(3) 0.019(3) 0.047(4) 0.004(3) 0.006(3) -0.001(2) C47 0.018(3) 0.023(3) 0.041(4) 0.001(3) 0.003(3) 0.000(2) C48 0.021(3) 0.023(3) 0.047(4) -0.001(3) 0.008(3) -0.003(3) C49 0.036(4) 0.021(3) 0.045(4) 0.012(3) 0.011(3) -0.004(3) C50 0.037(4) 0.030(4) 0.034(4) 0.010(3) 0.006(3) 0.005(3) C51 0.032(4) 0.019(3) 0.039(4) 0.008(3) 0.009(3) 0.003(3) C52 0.024(3) 0.023(3) 0.064(5) 0.009(3) 0.013(3) -0.004(3) C53 0.028(4) 0.035(4) 0.048(5) -0.001(3) 0.004(3) -0.001(3) C54 0.024(3) 0.033(4) 0.045(4) -0.001(3) -0.003(3) 0.005(3) C55 0.031(3) 0.018(3) 0.035(4) 0.003(3) 0.007(3) 0.004(3) C56 0.037(4) 0.023(3) 0.044(4) 0.000(3) 0.009(3) 0.004(3) C57 0.042(4) 0.039(4) 0.033(4) -0.007(3) -0.002(3) 0.001(3) C58 0.063(5) 0.047(4) 0.034(4) 0.008(4) 0.009(4) 0.006(4) C59 0.044(4) 0.044(4) 0.038(4) 0.006(3) 0.014(3) -0.006(3) C60 0.033(4) 0.028(3) 0.040(4) 0.007(3) 0.007(3) 0.010(3) C61 0.036(4) 0.028(3) 0.038(4) -0.001(3) -0.002(3) -0.001(3) C62 0.041(4) 0.038(4) 0.047(4) 0.005(3) -0.008(3) -0.012(3) C63 0.062(5) 0.031(4) 0.045(4) -0.006(3) 0.011(4) -0.004(3) C64 0.030(4) 0.027(3) 0.044(4) 0.009(3) 0.009(3) 0.001(3) C65 0.040(4) 0.033(4) 0.056(5) 0.014(3) 0.004(3) 0.003(3) C66 0.039(4) 0.053(5) 0.048(5) 0.010(4) 0.008(3) 0.003(3) Li2 0.043(7) 0.046(7) 0.043(7) 0.000(6) 0.006(5) -0.006(5) O5 0.072(4) 0.058(3) 0.042(3) 0.000(3) -0.011(3) -0.016(3) C67 0.131(9) 0.113(8) 0.058(6) 0.007(6) -0.005(6) -0.070(7) C68 0.060(5) 0.074(6) 0.049(5) 0.007(4) -0.014(4) -0.001(4) C69 0.046(4) 0.062(5) 0.041(4) -0.003(4) 0.003(3) 0.011(4) C70 0.068(6) 0.096(7) 0.055(6) 0.016(5) -0.020(4) -0.024(5) O6 0.033(3) 0.032(2) 0.057(3) -0.005(2) 0.003(2) 0.0017(19) C71 0.036(4) 0.042(4) 0.060(5) -0.009(4) -0.005(3) -0.004(3) C72 0.043(5) 0.049(5) 0.190(11) -0.027(6) 0.018(6) -0.009(4) C73 0.068(5) 0.060(5) 0.147(8) -0.014(5) 0.013(5) 0.012(4) C74 0.031(4) 0.042(5) 0.120(8) -0.022(5) 0.000(4) 0.009(3) O7 0.032(3) 0.051(3) 0.043(3) -0.019(2) -0.003(2) 0.002(2) C75 0.041(4) 0.042(4) 0.053(5) -0.014(4) 0.004(3) 0.000(3) C76 0.037(4) 0.055(5) 0.071(6) -0.032(4) 0.014(4) -0.006(3) C77 0.035(4) 0.044(4) 0.073(6) -0.004(4) -0.011(4) 0.001(3) C78 0.033(4) 0.059(5) 0.035(4) -0.011(4) -0.003(3) -0.011(3) O8 0.033(3) 0.049(3) 0.089(4) -0.024(3) 0.000(3) -0.004(2) C79 0.039(5) 0.114(8) 0.100(8) -0.049(7) 0.010(5) -0.031(5) C80 0.086(6) 0.184(9) 0.079(7) 0.002(7) 0.006(5) -0.032(7) C81 0.101(6) 0.069(5) 0.122(7) -0.032(5) 0.070(6) -0.029(5) C82 0.067(6) 0.058(5) 0.068(6) -0.018(5) 0.013(4) -0.027(4) B3 0.046(5) 0.025(4) 0.022(4) 0.008(3) 0.008(3) -0.006(3) C83 0.041(4) 0.027(3) 0.024(3) 0.008(3) -0.002(3) -0.006(3) C84 0.042(4) 0.028(4) 0.039(4) 0.014(3) -0.006(3) -0.007(3) C85 0.029(4) 0.048(4) 0.049(5) 0.019(4) -0.001(3) 0.000(3) C86 0.031(4) 0.032(4) 0.048(4) 0.013(3) 0.009(3) 0.002(3) C87 0.043(4) 0.029(4) 0.033(4) 0.005(3) 0.012(3) -0.002(3) C88 0.047(4) 0.024(3) 0.028(4) 0.006(3) 0.002(3) -0.004(3) C89 0.067(5) 0.032(4) 0.033(4) -0.006(3) 0.001(4) -0.004(3) C90 0.077(6) 0.040(4) 0.030(4) 0.002(3) -0.010(4) -0.024(4) C91 0.051(4) 0.041(4) 0.036(4) 0.012(3) -0.013(3) -0.016(4) C92 0.047(4) 0.027(3) 0.034(4) 0.002(3) 0.011(3) -0.002(3) C93 0.064(5) 0.051(5) 0.046(5) -0.010(4) 0.012(4) 0.009(4) C94 0.062(6) 0.052(5) 0.058(5) -0.003(4) 0.019(4) 0.013(4) C95 0.036(4) 0.054(5) 0.066(6) 0.013(4) 0.018(4) 0.007(4) C96 0.029(3) 0.028(3) 0.028(3) 0.004(3) 0.001(3) -0.005(3) C97 0.025(3) 0.027(3) 0.038(4) 0.007(3) 0.001(3) -0.002(3) C98 0.045(4) 0.040(4) 0.051(5) 0.000(4) 0.001(4) 0.003(3) C99 0.030(4) 0.051(5) 0.077(6) 0.012(4) -0.003(4) -0.004(4) C100 0.045(4) 0.036(4) 0.044(4) 0.004(3) -0.016(3) -0.013(3) C101 0.046(4) 0.023(3) 0.038(4) 0.006(3) 0.000(3) -0.007(3) C102 0.050(4) 0.028(4) 0.038(4) 0.008(3) 0.009(3) 0.007(3) C103 0.077(6) 0.043(4) 0.043(5) 0.005(4) 0.024(4) 0.003(4) C104 0.060(5) 0.029(4) 0.046(5) 0.006(3) 0.003(4) 0.004(3) C105 0.047(4) 0.031(4) 0.037(4) -0.002(3) -0.005(3) -0.003(3) C106 0.061(5) 0.029(4) 0.071(6) 0.001(4) -0.003(4) -0.005(3) C107 0.083(6) 0.049(5) 0.040(5) -0.010(4) -0.008(4) -0.001(4) Li3 0.050(7) 0.044(7) 0.045(7) 0.002(6) -0.002(6) -0.003(6) O9 0.058(3) 0.052(3) 0.064(4) 0.005(3) 0.023(3) -0.013(3) C108 0.063(5) 0.051(5) 0.057(5) 0.017(4) -0.009(4) -0.020(4) C109 0.066(6) 0.106(8) 0.063(6) 0.027(6) -0.012(5) -0.047(6) C110 0.065(7) 0.126(10) 0.175(14) 0.026(10) 0.051(8) -0.017(7) C111 0.069(6) 0.094(7) 0.058(6) 0.017(5) 0.022(5) 0.007(5) O10 0.043(3) 0.032(3) 0.059(3) 0.013(2) 0.005(2) -0.001(2) C112 0.037(4) 0.049(5) 0.082(6) 0.013(4) 0.007(4) -0.007(4) C113 0.094(7) 0.100(7) 0.152(8) 0.037(6) 0.053(6) 0.012(6) C114 0.074(6) 0.079(6) 0.126(7) 0.040(5) 0.044(5) 0.025(5) C115 0.088(7) 0.033(4) 0.100(7) 0.014(5) 0.042(6) 0.011(4) O11 0.093(4) 0.040(3) 0.070(4) -0.003(3) -0.045(3) 0.004(3) C116 0.129(6) 0.077(5) 0.099(5) -0.020(5) -0.035(5) 0.034(5) C117 0.139(4) 0.097(4) 0.113(4) -0.016(4) -0.030(3) 0.019(3) C118 0.136(6) 0.097(5) 0.111(6) -0.016(5) -0.044(5) 0.013(5) C119 0.127(5) 0.092(5) 0.103(5) -0.006(4) -0.020(4) 0.013(4) O12 0.028(2) 0.031(2) 0.056(3) 0.008(2) 0.004(2) -0.0003(19) C120 0.027(4) 0.041(4) 0.068(5) -0.005(4) 0.011(3) 0.002(3) C121 0.030(4) 0.029(4) 0.084(6) 0.005(4) -0.004(4) 0.006(3) C122 0.044(4) 0.031(4) 0.090(6) 0.011(4) 0.006(4) 0.000(3) C123 0.036(4) 0.035(4) 0.048(4) 0.002(3) 0.005(3) -0.010(3) B4 0.026(4) 0.026(4) 0.037(4) 0.001(3) 0.008(3) -0.004(3) C124 0.021(3) 0.028(3) 0.031(4) 0.005(3) 0.000(3) -0.002(3) C125 0.022(3) 0.039(4) 0.045(4) 0.005(3) -0.003(3) -0.007(3) C126 0.031(4) 0.052(4) 0.018(3) 0.005(3) -0.004(3) -0.004(3) C127 0.024(3) 0.036(4) 0.029(4) -0.001(3) 0.005(3) -0.004(3) C128 0.023(3) 0.031(3) 0.028(3) 0.003(3) 0.004(3) -0.003(3) C129 0.023(3) 0.020(3) 0.045(4) 0.009(3) -0.002(3) -0.006(3) C130 0.025(3) 0.037(4) 0.052(5) 0.007(3) 0.005(3) 0.006(3) C131 0.029(4) 0.040(4) 0.062(5) 0.015(4) -0.013(4) -0.007(3) C132 0.036(4) 0.048(4) 0.036(4) 0.016(3) -0.004(3) -0.008(3) C133 0.025(3) 0.018(3) 0.043(4) 0.001(3) 0.004(3) -0.006(2) C134 0.027(3) 0.031(4) 0.040(4) -0.002(3) 0.005(3) 0.005(3) C135 0.037(4) 0.044(4) 0.045(4) -0.012(4) 0.014(3) 0.005(3) C136 0.038(4) 0.052(4) 0.033(4) -0.005(3) 0.007(3) -0.009(3) C137 0.018(3) 0.019(3) 0.032(3) 0.005(3) 0.004(3) 0.000(2) C138 0.029(3) 0.027(3) 0.040(4) 0.006(3) 0.006(3) -0.006(3) C139 0.037(4) 0.036(4) 0.033(4) -0.008(3) 0.011(3) -0.004(3) C140 0.048(4) 0.044(4) 0.025(4) -0.004(3) 0.000(3) 0.002(3) C141 0.036(4) 0.025(3) 0.043(4) 0.005(3) -0.001(3) 0.004(3) C142 0.032(3) 0.023(3) 0.032(4) 0.002(3) 0.001(3) -0.001(3) C143 0.029(4) 0.022(3) 0.046(4) 0.004(3) 0.011(3) 0.004(3) C144 0.048(4) 0.022(3) 0.061(5) -0.002(3) 0.005(4) -0.002(3) C145 0.035(4) 0.034(4) 0.066(5) 0.003(4) 0.011(4) 0.000(3) C146 0.030(3) 0.021(3) 0.030(4) 0.003(3) 0.002(3) 0.000(3) C147 0.027(3) 0.042(4) 0.042(4) -0.002(3) -0.004(3) 0.007(3) C148 0.062(5) 0.024(3) 0.044(4) 0.005(3) 0.009(4) 0.004(3) Li4 0.036(6) 0.026(6) 0.044(7) 0.004(5) 0.010(5) 0.003(5) O13 0.028(2) 0.029(2) 0.058(3) -0.002(2) -0.003(2) 0.0015(19) C149 0.041(4) 0.032(4) 0.081(6) -0.002(4) -0.008(4) 0.008(3) C150 0.024(4) 0.048(5) 0.189(11) 0.016(6) -0.012(5) -0.004(4) C151 0.041(4) 0.033(4) 0.089(6) 0.007(4) -0.026(4) -0.008(3) C152 0.043(4) 0.020(3) 0.052(5) 0.002(3) -0.001(3) -0.001(3) O14 0.046(3) 0.029(2) 0.039(3) 0.005(2) -0.001(2) -0.005(2) C153 0.052(4) 0.023(3) 0.046(4) -0.001(3) 0.007(3) -0.005(3) C154 0.054(5) 0.038(4) 0.077(6) 0.005(4) 0.027(4) -0.013(4) C155 0.074(6) 0.077(6) 0.048(5) 0.011(5) 0.009(4) -0.017(5) C156 0.052(4) 0.038(4) 0.043(4) 0.007(3) -0.009(3) -0.002(3) O15 0.038(3) 0.040(3) 0.034(3) 0.002(2) 0.001(2) 0.004(2) C157 0.055(5) 0.051(4) 0.034(4) 0.001(4) 0.002(3) 0.002(4) C158 0.078(6) 0.061(5) 0.029(4) -0.006(4) 0.002(4) -0.010(4) C159 0.053(5) 0.048(4) 0.052(5) -0.011(4) 0.015(4) -0.015(4) C160 0.036(4) 0.029(4) 0.053(5) 0.005(3) 0.013(3) 0.001(3) O16 0.032(2) 0.028(2) 0.040(3) 0.006(2) 0.000(2) -0.0039(19) C161 0.030(4) 0.036(4) 0.054(5) 0.010(3) 0.005(3) -0.001(3) C162 0.035(4) 0.044(4) 0.048(4) 0.015(3) -0.001(3) 0.001(3) C163 0.027(3) 0.038(4) 0.038(4) -0.001(3) 0.004(3) -0.002(3) C164 0.032(4) 0.026(3) 0.046(4) -0.003(3) 0.005(3) -0.011(3) B5 0.029(4) 0.018(3) 0.030(4) 0.002(3) 0.009(3) 0.010(3) C165 0.024(3) 0.024(3) 0.032(4) 0.004(3) 0.008(3) 0.006(2) C166 0.027(3) 0.033(4) 0.028(4) 0.002(3) 0.007(3) 0.006(3) C167 0.037(4) 0.039(4) 0.022(3) 0.006(3) -0.001(3) 0.004(3) C168 0.026(3) 0.033(4) 0.031(4) -0.005(3) 0.002(3) 0.010(3) C169 0.025(3) 0.029(3) 0.031(4) 0.003(3) 0.004(3) 0.008(3) C170 0.026(3) 0.025(3) 0.043(4) 0.004(3) 0.008(3) 0.005(3) C171 0.023(3) 0.031(4) 0.053(5) 0.003(3) 0.008(3) -0.002(3) C172 0.047(4) 0.034(4) 0.046(5) 0.016(3) 0.016(4) 0.002(3) C173 0.044(4) 0.045(4) 0.033(4) 0.017(3) 0.012(3) 0.010(3) C174 0.020(3) 0.029(3) 0.036(4) -0.001(3) 0.005(3) 0.002(3) C175 0.027(3) 0.032(4) 0.044(4) 0.006(3) 0.008(3) 0.001(3) C176 0.026(4) 0.036(4) 0.057(5) -0.013(4) -0.001(3) -0.002(3) C177 0.030(4) 0.048(4) 0.029(4) -0.002(3) -0.003(3) 0.008(3) C178 0.022(3) 0.021(3) 0.035(4) 0.006(3) 0.007(3) 0.004(2) C179 0.027(3) 0.028(3) 0.036(4) 0.003(3) 0.002(3) 0.005(3) C180 0.036(4) 0.035(4) 0.034(4) -0.002(3) -0.004(3) 0.002(3) C181 0.042(4) 0.049(4) 0.026(4) 0.002(3) 0.003(3) 0.007(3) C182 0.044(4) 0.038(4) 0.030(4) 0.003(3) 0.012(3) 0.005(3) C183 0.025(3) 0.036(4) 0.030(4) -0.004(3) 0.003(3) 0.006(3) C184 0.033(4) 0.032(4) 0.039(4) -0.001(3) 0.007(3) -0.002(3) C185 0.029(4) 0.037(4) 0.056(5) 0.005(3) 0.005(3) -0.001(3) C186 0.045(4) 0.028(4) 0.051(5) -0.002(3) -0.002(3) 0.003(3) C187 0.028(3) 0.028(3) 0.034(4) 0.007(3) 0.013(3) 0.010(3) C188 0.060(5) 0.027(4) 0.042(4) 0.007(3) 0.008(4) 0.003(3) C189 0.041(4) 0.034(4) 0.049(5) 0.003(3) 0.015(3) -0.002(3) Li5 0.019(5) 0.060(8) 0.041(7) 0.006(6) -0.005(5) -0.001(5) O17 0.078(4) 0.050(3) 0.046(3) -0.004(3) -0.020(3) 0.015(3) C190 0.048(5) 0.065(5) 0.048(5) 0.004(4) -0.018(4) -0.003(4) C191 0.063(5) 0.073(6) 0.032(4) 0.007(4) -0.006(4) -0.025(4) C192 0.067(5) 0.060(5) 0.052(5) -0.012(4) 0.008(4) -0.016(4) C193 0.075(6) 0.054(5) 0.051(5) -0.002(4) -0.006(4) 0.021(4) O18 0.036(3) 0.058(4) 0.100(5) 0.029(3) 0.009(3) 0.013(2) C194 0.095(7) 0.048(5) 0.087(7) 0.020(5) 0.033(6) 0.032(5) C195 0.103(5) 0.087(5) 0.117(5) 0.023(4) 0.048(4) 0.016(4) C196 0.087(7) 0.174(9) 0.099(7) 0.017(7) 0.008(6) 0.062(7) C197 0.055(6) 0.136(9) 0.084(7) 0.057(7) 0.004(5) 0.037(6) O19 0.024(2) 0.037(3) 0.054(3) 0.012(2) -0.001(2) -0.0013(19) C198 0.044(4) 0.040(4) 0.049(5) 0.014(4) 0.000(3) 0.006(3) C199 0.054(5) 0.056(5) 0.110(8) 0.028(5) 0.036(5) 0.004(4) C200 0.054(5) 0.050(5) 0.143(10) 0.032(6) 0.032(6) -0.005(4) C201 0.031(4) 0.051(5) 0.056(5) 0.001(4) 0.001(3) -0.003(3) O20 0.031(2) 0.049(3) 0.048(3) 0.021(2) 0.004(2) -0.002(2) C202 0.043(4) 0.046(4) 0.041(4) 0.016(3) -0.003(3) -0.003(3) C203 0.042(4) 0.052(5) 0.057(5) 0.018(4) 0.000(4) -0.005(3) C204 0.043(4) 0.039(4) 0.061(5) 0.000(4) -0.008(4) -0.010(3) C205 0.035(4) 0.063(5) 0.041(4) 0.014(4) -0.004(3) 0.005(3) B6 0.025(4) 0.025(4) 0.030(4) 0.005(3) 0.000(3) -0.002(3) C206 0.034(4) 0.026(3) 0.027(3) 0.005(3) 0.003(3) 0.006(3) C207 0.039(4) 0.061(5) 0.048(5) 0.024(4) 0.017(4) 0.015(4) C208 0.028(4) 0.071(6) 0.074(6) 0.035(5) 0.005(4) 0.008(4) C209 0.049(5) 0.046(5) 0.054(5) 0.025(4) -0.030(4) -0.027(4) C210 0.072(5) 0.023(3) 0.030(4) 0.002(3) 0.006(3) -0.005(3) C211 0.117(7) 0.022(4) 0.024(4) -0.004(3) 0.008(4) 0.013(4) C212 0.113(9) 0.072(7) 0.050(6) 0.004(5) 0.011(6) 0.004(6) C213 0.136(10) 0.067(6) 0.041(6) 0.000(5) 0.030(6) -0.003(7) C214 0.058(6) 0.083(7) 0.091(7) 0.054(6) 0.040(5) 0.040(5) C215 0.084(6) 0.040(5) 0.055(5) 0.017(4) 0.007(5) 0.010(4) C216 0.096(7) 0.024(4) 0.059(6) -0.002(4) 0.006(5) 0.016(4) C217 0.132(10) 0.043(6) 0.070(7) 0.011(5) -0.017(6) 0.001(6) C218 0.092(7) 0.050(5) 0.092(8) 0.019(5) -0.047(6) -0.023(5) C219 0.037(4) 0.045(4) 0.044(4) 0.027(4) 0.014(3) 0.008(3) C220 0.041(4) 0.056(5) 0.066(6) 0.041(4) -0.006(4) -0.006(4) C221 0.055(5) 0.076(6) 0.086(7) 0.057(6) -0.020(5) -0.041(5) C222 0.054(6) 0.055(6) 0.106(8) 0.041(6) 0.018(5) 0.019(5) C223 0.088(8) 0.062(6) 0.108(9) 0.034(6) 0.032(7) 0.012(6) C224 0.029(4) 0.096(7) 0.082(6) 0.064(6) 0.037(4) 0.035(4) C225 0.076(6) 0.063(6) 0.048(5) 0.015(4) -0.033(4) -0.044(5) C226 0.113(7) 0.094(6) 0.078(6) 0.004(5) -0.031(5) -0.023(6) C227 0.113(8) 0.054(5) 0.076(7) 0.031(5) -0.035(5) -0.044(5) C228 0.107(8) 0.033(4) 0.055(6) 0.005(4) 0.033(5) 0.003(5) C229 0.151(10) 0.044(5) 0.089(8) 0.025(5) 0.046(7) 0.045(6) C230 0.123(7) 0.086(6) 0.075(6) 0.008(5) 0.043(5) 0.034(5) Li6 0.051(7) 0.030(6) 0.054(8) 0.014(6) 0.007(6) 0.004(5) O21 0.064(3) 0.046(3) 0.055(3) -0.008(3) 0.001(3) 0.019(3) C231 0.086(7) 0.067(6) 0.079(7) -0.022(5) 0.006(5) 0.035(5) C232 0.072(6) 0.117(9) 0.096(8) -0.067(7) 0.002(6) 0.023(6) C233 0.136(9) 0.058(6) 0.080(7) -0.018(5) -0.030(6) 0.032(6) C234 0.064(5) 0.061(5) 0.054(5) 0.003(4) -0.009(4) 0.011(4) O22 0.027(2) 0.036(3) 0.059(3) 0.011(2) 0.006(2) 0.001(2) C235 0.031(4) 0.034(4) 0.045(4) 0.006(3) -0.001(3) -0.002(3) C236 0.039(4) 0.026(3) 0.044(4) -0.002(3) 0.005(3) -0.003(3) C237 0.032(4) 0.030(4) 0.051(5) -0.003(3) -0.004(3) 0.002(3) C238 0.032(4) 0.035(4) 0.047(4) -0.005(3) 0.003(3) 0.001(3) O23 0.038(3) 0.027(2) 0.050(3) 0.005(2) 0.013(2) 0.0041(19) C239 0.109(8) 0.051(5) 0.117(8) 0.051(5) 0.071(7) 0.039(5) C240 0.081(6) 0.114(7) 0.105(7) 0.047(6) 0.052(5) 0.044(5) C241 0.071(7) 0.077(7) 0.178(12) 0.023(8) 0.057(7) 0.017(5) C242 0.064(6) 0.048(5) 0.125(9) -0.005(5) 0.059(6) -0.006(4) O24 0.055(3) 0.051(3) 0.092(5) 0.021(3) 0.029(3) 0.001(3) C243 0.098(8) 0.062(6) 0.098(8) 0.029(6) 0.045(7) 0.019(5) C244 0.042(5) 0.074(6) 0.093(7) 0.028(5) 0.012(5) 0.006(4) C245 0.076(7) 0.113(9) 0.084(8) 0.004(7) 0.011(6) -0.022(6) C246 0.059(6) 0.066(6) 0.081(7) 0.029(5) -0.003(5) -0.013(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B1 C1 1.488(9) . ? B1 C5 1.492(9) . ? B1 C14 1.529(9) . ? C1 C6 1.423(8) . ? C1 C2 1.437(8) . ? C2 C9 1.407(8) . ? C2 C3 1.420(9) . ? C3 C4 1.407(9) . ? C3 H1 0.9300 . ? C4 C13 1.421(9) . ? C4 C5 1.436(8) . ? C5 C10 1.434(8) . ? C6 C7 1.378(8) . ? C6 C20 1.557(9) . ? C7 C8 1.401(9) . ? C7 H2 0.9300 . ? C8 C9 1.376(9) . ? C8 H3 0.9300 . ? C9 H4 0.9300 . ? C10 C11 1.390(9) . ? C10 C23 1.543(9) . ? C11 C12 1.378(10) . ? C11 H5 0.9300 . ? C12 C13 1.380(10) . ? C12 H6 0.9300 . ? C13 H7 0.9300 . ? C14 C15 1.414(8) . ? C14 C19 1.415(8) . ? C15 C16 1.403(8) . ? C15 C20 1.549(8) . ? C16 C17 1.379(9) . ? C16 H8 0.9300 . ? C17 C18 1.371(9) . ? C17 H9 0.9300 . ? C18 C19 1.397(9) . ? C18 H10 0.9300 . ? C19 C23 1.538(9) . ? C20 C21 1.536(8) . ? C20 C22 1.541(9) . ? C21 H11 0.9600 . ? C21 H12 0.9600 . ? C21 H13 0.9600 . ? C22 H14 0.9600 . ? C22 H15 0.9600 . ? C22 H16 0.9600 . ? C23 C24 1.545(9) . ? C23 C25 1.551(9) . ? C24 H17 0.9600 . ? C24 H18 0.9600 . ? C24 H19 0.9600 . ? C25 H20 0.9600 . ? C25 H21 0.9600 . ? C25 H22 0.9600 . ? Li1 O4 1.914(12) . ? Li1 O3 1.917(11) . ? Li1 O1 1.928(11) . ? Li1 O2 1.947(11) . ? O1 C29 1.431(7) . ? O1 C26 1.436(7) . ? C26 C27 1.487(10) . ? C26 H23 0.9700 . ? C26 H24 0.9700 . ? C27 C28 1.456(10) . ? C27 H25 0.9700 . ? C27 H26 0.9700 . ? C28 C29 1.468(9) . ? C28 H27 0.9700 . ? C28 H28 0.9700 . ? C29 H29 0.9700 . ? C29 H30 0.9700 . ? O2 C33 1.439(7) . ? O2 C30 1.456(7) . ? C30 C31 1.510(9) . ? C30 H31 0.9700 . ? C30 H32 0.9700 . ? C31 C32 1.458(9) . ? C31 H33 0.9700 . ? C31 H34 0.9700 . ? C32 C33 1.491(9) . ? C32 H35 0.9700 . ? C32 H36 0.9700 . ? C33 H37 0.9700 . ? C33 H38 0.9700 . ? O3 C34 1.436(8) . ? O3 C37 1.450(8) . ? C34 C35 1.514(10) . ? C34 H39 0.9700 . ? C34 H40 0.9700 . ? C35 C36 1.477(10) . ? C35 H41 0.9700 . ? C35 H42 0.9700 . ? C36 C37 1.518(9) . ? C36 H43 0.9700 . ? C36 H44 0.9700 . ? C37 H45 0.9700 . ? C37 H46 0.9700 . ? O4 C38 1.417(8) . ? O4 C41 1.445(8) . ? C38 C39 1.465(11) . ? C38 H47 0.9700 . ? C38 H48 0.9700 . ? C39 C40 1.502(10) . ? C39 H49 0.9700 . ? C39 H50 0.9700 . ? C40 C41 1.514(9) . ? C40 H51 0.9700 . ? C40 H52 0.9700 . ? C41 H53 0.9700 . ? C41 H54 0.9700 . ? B2 C42 1.496(9) . ? B2 C46 1.496(9) . ? B2 C55 1.526(9) . ? C42 C47 1.421(8) . ? C42 C43 1.443(8) . ? C43 C44 1.418(8) . ? C43 C50 1.430(8) . ? C44 C45 1.403(8) . ? C44 H55 0.9300 . ? C45 C54 1.423(8) . ? C45 C46 1.450(8) . ? C46 C51 1.419(8) . ? C47 C48 1.385(8) . ? C47 C61 1.541(9) . ? C48 C49 1.401(9) . ? C48 H56 0.9300 . ? C49 C50 1.365(9) . ? C49 H57 0.9300 . ? C50 H58 0.9300 . ? C51 C52 1.400(9) . ? C51 C64 1.554(9) . ? C52 C53 1.408(9) . ? C52 H59 0.9300 . ? C53 C54 1.353(9) . ? C53 H60 0.9300 . ? C54 H61 0.9300 . ? C55 C60 1.419(8) . ? C55 C56 1.421(8) . ? C56 C57 1.391(9) . ? C56 C61 1.550(9) . ? C57 C58 1.383(9) . ? C57 H62 0.9300 . ? C58 C59 1.400(10) . ? C58 H63 0.9300 . ? C59 C60 1.377(9) . ? C59 H64 0.9300 . ? C60 C64 1.541(9) . ? C61 C62 1.531(8) . ? C61 C63 1.577(8) . ? C62 H65 0.9600 . ? C62 H66 0.9600 . ? C62 H67 0.9600 . ? C63 H68 0.9600 . ? C63 H69 0.9600 . ? C63 H70 0.9600 . ? C64 C66 1.549(9) . ? C64 C65 1.560(8) . ? C65 H71 0.9600 . ? C65 H72 0.9600 . ? C65 H73 0.9600 . ? C66 H74 0.9600 . ? C66 H75 0.9600 . ? C66 H76 0.9600 . ? Li2 O8 1.895(12) . ? Li2 O7 1.905(12) . ? Li2 O6 1.928(12) . ? Li2 O5 1.943(13) . ? O5 C70 1.374(8) . ? O5 C67 1.464(10) . ? C67 C68 1.436(11) . ? C67 H77 0.9700 . ? C67 H78 0.9700 . ? C68 C69 1.517(10) . ? C68 H79 0.9700 . ? C68 H80 0.9700 . ? C69 C70 1.515(10) . ? C69 H81 0.9700 . ? C69 H82 0.9700 . ? C70 H83 0.9700 . ? C70 H84 0.9700 . ? O6 C74 1.433(8) . ? O6 C71 1.444(7) . ? C71 C72 1.471(10) . ? C71 H85 0.9700 . ? C71 H86 0.9700 . ? C72 C73 1.430(11) . ? C72 H87 0.9700 . ? C72 H88 0.9700 . ? C73 C74 1.395(10) . ? C73 H89 0.9700 . ? C73 H90 0.9700 . ? C74 H91 0.9700 . ? C74 H92 0.9700 . ? O7 C78 1.446(7) . ? O7 C75 1.448(7) . ? C75 C76 1.501(9) . ? C75 H93 0.9700 . ? C75 H94 0.9700 . ? C76 C77 1.507(10) . ? C76 H95 0.9700 . ? C76 H96 0.9700 . ? C77 C78 1.513(9) . ? C77 H97 0.9700 . ? C77 H98 0.9700 . ? C78 H99 0.9700 . ? C78 H100 0.9700 . ? O8 C82 1.432(9) . ? O8 C79 1.453(9) . ? C79 C80 1.506(13) . ? C79 H101 0.9700 . ? C79 H102 0.9700 . ? C80 C81 1.511(14) . ? C80 H103 0.9700 . ? C80 H104 0.9700 . ? C81 C82 1.547(11) . ? C81 H105 0.9700 . ? C81 H106 0.9700 . ? C82 H107 0.9700 . ? C82 H108 0.9700 . ? B3 C83 1.495(9) . ? B3 C87 1.496(10) . ? B3 C96 1.532(9) . ? C83 C88 1.404(9) . ? C83 C84 1.462(9) . ? C84 C91 1.415(9) . ? C84 C85 1.422(9) . ? C85 C86 1.399(9) . ? C85 H109 0.9300 . ? C86 C95 1.429(9) . ? C86 C87 1.443(9) . ? C87 C92 1.430(9) . ? C88 C89 1.384(9) . ? C88 C102 1.562(9) . ? C89 C90 1.408(10) . ? C89 H110 0.9300 . ? C90 C91 1.373(10) . ? C90 H111 0.9300 . ? C91 H112 0.9300 . ? C92 C93 1.379(9) . ? C92 C105 1.520(9) . ? C93 C94 1.402(11) . ? C93 H113 0.9300 . ? C94 C95 1.339(10) . ? C94 H114 0.9300 . ? C95 H115 0.9300 . ? C96 C97 1.397(8) . ? C96 C101 1.397(8) . ? C97 C98 1.390(9) . ? C97 C102 1.561(9) . ? C98 C99 1.376(10) . ? C98 H116 0.9300 . ? C99 C100 1.375(10) . ? C99 H117 0.9300 . ? C100 C101 1.394(9) . ? C100 H118 0.9300 . ? C101 C105 1.542(9) . ? C102 C103 1.545(9) . ? C102 C104 1.548(8) . ? C103 H119 0.9600 . ? C103 H120 0.9600 . ? C103 H121 0.9600 . ? C104 H122 0.9600 . ? C104 H123 0.9600 . ? C104 H124 0.9600 . ? C105 C106 1.538(9) . ? C105 C107 1.542(9) . ? C106 H125 0.9600 . ? C106 H126 0.9600 . ? C106 H127 0.9600 . ? C107 H128 0.9600 . ? C107 H129 0.9600 . ? C107 H130 0.9600 . ? Li3 O10 1.896(13) . ? Li3 O11 1.918(13) . ? Li3 O12 1.933(12) . ? Li3 O9 1.934(12) . ? O9 C111 1.404(9) . ? O9 C108 1.458(8) . ? C108 C109 1.516(11) . ? C108 H131 0.9700 . ? C108 H132 0.9700 . ? C109 C110 1.453(14) . ? C109 H133 0.9700 . ? C109 H134 0.9700 . ? C110 C111 1.473(13) . ? C110 H135 0.9700 . ? C110 H136 0.9700 . ? C111 H137 0.9700 . ? C111 H138 0.9700 . ? O10 C112 1.443(8) . ? O10 C115 1.462(8) . ? C112 C113 1.459(12) . ? C112 H139 0.9700 . ? C112 H140 0.9700 . ? C113 C114 1.441(12) . ? C113 H141 0.9700 . ? C113 H142 0.9700 . ? C114 C115 1.508(12) . ? C114 H143 0.9700 . ? C114 H144 0.9700 . ? C115 H145 0.9700 . ? C115 H146 0.9700 . ? O11 C116 1.371(10) . ? O11 C119 1.433(11) . ? C116 C117 1.393(13) . ? C116 H147 0.9700 . ? C116 H148 0.9700 . ? C117 C118 1.447(14) . ? C117 H149 0.9700 . ? C117 H150 0.9700 . ? C118 C119 1.340(13) . ? C118 H151 0.9700 . ? C118 H152 0.9700 . ? C119 H153 0.9700 . ? C119 H154 0.9700 . ? O12 C123 1.436(7) . ? O12 C120 1.440(7) . ? C120 C121 1.504(9) . ? C120 H155 0.9700 . ? C120 H156 0.9700 . ? C121 C122 1.506(9) . ? C121 H157 0.9700 . ? C121 H158 0.9700 . ? C122 C123 1.514(9) . ? C122 H159 0.9700 . ? C122 H160 0.9700 . ? C123 H161 0.9700 . ? C123 H162 0.9700 . ? B4 C128 1.492(9) . ? B4 C124 1.504(9) . ? B4 C137 1.525(9) . ? C124 C125 1.418(9) . ? C124 C129 1.432(8) . ? C125 C126 1.412(9) . ? C125 C132 1.430(9) . ? C126 C127 1.420(8) . ? C126 H163 0.9300 . ? C127 C136 1.428(9) . ? C127 C128 1.436(8) . ? C128 C133 1.430(8) . ? C129 C130 1.384(8) . ? C129 C143 1.536(9) . ? C130 C131 1.408(9) . ? C130 H164 0.9300 . ? C131 C132 1.363(10) . ? C131 H165 0.9300 . ? C132 H166 0.9300 . ? C133 C134 1.377(8) . ? C133 C146 1.548(8) . ? C134 C135 1.390(9) . ? C134 H167 0.9300 . ? C135 C136 1.369(9) . ? C135 H168 0.9300 . ? C136 H169 0.9300 . ? C137 C142 1.398(8) . ? C137 C138 1.417(8) . ? C138 C139 1.382(8) . ? C138 C143 1.562(8) . ? C139 C140 1.395(9) . ? C139 H170 0.9300 . ? C140 C141 1.389(9) . ? C140 H171 0.9300 . ? C141 C142 1.403(8) . ? C141 H172 0.9300 . ? C142 C146 1.552(8) . ? C143 C145 1.539(9) . ? C143 C144 1.560(8) . ? C144 H173 0.9600 . ? C144 H174 0.9600 . ? C144 H175 0.9600 . ? C145 H176 0.9600 . ? C145 H177 0.9600 . ? C145 H178 0.9600 . ? C146 C147 1.526(8) . ? C146 C148 1.559(8) . ? C147 H179 0.9600 . ? C147 H180 0.9600 . ? C147 H181 0.9600 . ? C148 H182 0.9600 . ? C148 H183 0.9600 . ? C148 H184 0.9600 . ? Li4 O16 1.899(11) . ? Li4 O13 1.902(11) . ? Li4 O14 1.915(11) . ? Li4 O15 1.936(12) . ? O13 C149 1.433(7) . ? O13 C152 1.453(7) . ? C149 C150 1.412(9) . ? C149 H185 0.9700 . ? C149 H186 0.9700 . ? C150 C151 1.447(10) . ? C150 H187 0.9700 . ? C150 H188 0.9700 . ? C151 C152 1.503(9) . ? C151 H189 0.9700 . ? C151 H190 0.9700 . ? C152 H191 0.9700 . ? C152 H192 0.9700 . ? O14 C156 1.431(8) . ? O14 C153 1.447(7) . ? C153 C154 1.509(9) . ? C153 H193 0.9700 . ? C153 H194 0.9700 . ? C154 C155 1.501(10) . ? C154 H195 0.9700 . ? C154 H196 0.9700 . ? C155 C156 1.513(10) . ? C155 H197 0.9700 . ? C155 H198 0.9700 . ? C156 H199 0.9700 . ? C156 H200 0.9700 . ? O15 C157 1.440(8) . ? O15 C160 1.442(7) . ? C157 C158 1.494(10) . ? C157 H201 0.9700 . ? C157 H202 0.9700 . ? C158 C159 1.514(10) . ? C158 H203 0.9700 . ? C158 H204 0.9700 . ? C159 C160 1.504(9) . ? C159 H205 0.9700 . ? C159 H206 0.9700 . ? C160 H207 0.9700 . ? C160 H208 0.9700 . ? O16 C164 1.452(7) . ? O16 C161 1.463(7) . ? C161 C162 1.520(9) . ? C161 H209 0.9700 . ? C161 H210 0.9700 . ? C162 C163 1.518(9) . ? C162 H211 0.9700 . ? C162 H212 0.9700 . ? C163 C164 1.511(8) . ? C163 H213 0.9700 . ? C163 H214 0.9700 . ? C164 H215 0.9700 . ? C164 H216 0.9700 . ? B5 C165 1.473(9) . ? B5 C169 1.502(9) . ? B5 C178 1.522(9) . ? C165 C166 1.429(8) . ? C165 C170 1.441(8) . ? C166 C167 1.415(8) . ? C166 C173 1.434(8) . ? C167 C168 1.404(8) . ? C167 H217 0.9300 . ? C168 C177 1.436(8) . ? C168 C169 1.441(8) . ? C169 C174 1.426(8) . ? C170 C171 1.392(8) . ? C170 C184 1.550(9) . ? C171 C172 1.407(9) . ? C171 H218 0.9300 . ? C172 C173 1.365(9) . ? C172 H219 0.9300 . ? C173 H220 0.9300 . ? C174 C175 1.379(8) . ? C174 C187 1.545(8) . ? C175 C176 1.421(9) . ? C175 H221 0.9300 . ? C176 C177 1.347(9) . ? C176 H222 0.9300 . ? C177 H223 0.9300 . ? C178 C179 1.414(8) . ? C178 C183 1.415(8) . ? C179 C180 1.391(8) . ? C179 C184 1.564(9) . ? C180 C181 1.363(9) . ? C180 H224 0.9300 . ? C181 C182 1.399(9) . ? C181 H225 0.9300 . ? C182 C183 1.378(8) . ? C182 H226 0.9300 . ? C183 C187 1.566(8) . ? C184 C185 1.527(9) . ? C184 C186 1.557(8) . ? C185 H227 0.9600 . ? C185 H228 0.9600 . ? C185 H229 0.9600 . ? C186 H230 0.9600 . ? C186 H231 0.9600 . ? C186 H232 0.9600 . ? C187 C189 1.548(9) . ? C187 C188 1.550(8) . ? C188 H233 0.9600 . ? C188 H234 0.9600 . ? C188 H235 0.9600 . ? C189 H236 0.9600 . ? C189 H237 0.9600 . ? C189 H238 0.9600 . ? Li5 O20 1.893(11) . ? Li5 O19 1.916(12) . ? Li5 O18 1.917(12) . ? Li5 O17 1.922(13) . ? O17 C190 1.434(8) . ? O17 C193 1.443(8) . ? C190 C191 1.522(10) . ? C190 H239 0.9700 . ? C190 H240 0.9700 . ? C191 C192 1.504(10) . ? C191 H241 0.9700 . ? C191 H242 0.9700 . ? C192 C193 1.482(10) . ? C192 H243 0.9700 . ? C192 H244 0.9700 . ? C193 H245 0.9700 . ? C193 H246 0.9700 . ? O18 C197 1.435(10) . ? O18 C194 1.450(10) . ? C194 C195 1.556(12) . ? C194 H247 0.9700 . ? C194 H248 0.9700 . ? C195 C196 1.481(15) . ? C195 H249 0.9700 . ? C195 H250 0.9700 . ? C196 C197 1.482(14) . ? C196 H251 0.9700 . ? C196 H252 0.9700 . ? C197 H253 0.9700 . ? C197 H254 0.9700 . ? O19 C201 1.434(7) . ? O19 C198 1.449(7) . ? C198 C199 1.519(10) . ? C198 H255 0.9700 . ? C198 H256 0.9700 . ? C199 C200 1.458(10) . ? C199 H257 0.9700 . ? C199 H258 0.9700 . ? C200 C201 1.465(10) . ? C200 H259 0.9700 . ? C200 H260 0.9700 . ? C201 H261 0.9700 . ? C201 H262 0.9700 . ? O20 C205 1.442(7) . ? O20 C202 1.444(7) . ? C202 C203 1.498(9) . ? C202 H263 0.9700 . ? C202 H264 0.9700 . ? C203 C204 1.529(10) . ? C203 H265 0.9700 . ? C203 H266 0.9700 . ? C204 C205 1.504(9) . ? C204 H267 0.9700 . ? C204 H268 0.9700 . ? C205 H269 0.9700 . ? C205 H270 0.9700 . ? B6 C206 1.489(9) . ? B6 C219 1.491(9) . ? B6 C210 1.494(9) . ? C206 C211 1.419(9) . ? C206 C207 1.432(9) . ? C207 C208 1.340(11) . ? C207 C214 1.492(12) . ? C208 C209 1.399(11) . ? C208 H271 0.9300 . ? C209 C218 1.440(10) . ? C209 C210 1.459(11) . ? C210 C215 1.384(10) . ? C211 C212 1.361(11) . ? C211 C225 1.580(12) . ? C212 C213 1.338(13) . ? C212 H272 0.9300 . ? C213 C214 1.387(13) . ? C213 H273 0.9300 . ? C214 H274 0.9300 . ? C215 C216 1.488(11) . ? C215 C228 1.488(12) . ? C216 C217 1.352(13) . ? C216 H275 0.9300 . ? C217 C218 1.282(13) . ? C217 H276 0.9300 . ? C218 H277 0.9300 . ? C219 C220 1.409(10) . ? C219 C224 1.480(11) . ? C220 C221 1.500(11) . ? C220 C225 1.502(12) . ? C221 C222 1.403(13) . ? C221 H278 0.9300 . ? C222 C223 1.328(13) . ? C222 H279 0.9300 . ? C223 C224 1.351(11) . ? C223 H280 0.9300 . ? C224 C228 1.563(12) . ? C225 C226 1.527(11) . ? C225 C227 1.550(10) . ? C226 H281 0.9600 . ? C226 H282 0.9600 . ? C226 H283 0.9600 . ? C227 H284 0.9600 . ? C227 H285 0.9600 . ? C227 H286 0.9600 . ? C228 C230 1.565(11) . ? C228 C229 1.574(10) . ? C229 H287 0.9600 . ? C229 H288 0.9600 . ? C229 H289 0.9600 . ? C230 H290 0.9600 . ? C230 H291 0.9600 . ? C230 H292 0.9600 . ? Li6 O23 1.876(12) . ? Li6 O21 1.922(13) . ? Li6 O22 1.927(12) . ? Li6 O24 1.930(12) . ? O21 C231 1.440(8) . ? O21 C234 1.442(9) . ? C231 C232 1.458(12) . ? C231 H293 0.9700 . ? C231 H294 0.9700 . ? C232 C233 1.450(12) . ? C232 H295 0.9700 . ? C232 H296 0.9700 . ? C233 C234 1.484(11) . ? C233 H297 0.9700 . ? C233 H298 0.9700 . ? C234 H299 0.9700 . ? C234 H300 0.9700 . ? O22 C238 1.432(7) . ? O22 C235 1.449(7) . ? C235 C236 1.512(8) . ? C235 H301 0.9700 . ? C235 H302 0.9700 . ? C236 C237 1.509(8) . ? C236 H303 0.9700 . ? C236 H304 0.9700 . ? C237 C238 1.515(9) . ? C237 H305 0.9700 . ? C237 H306 0.9700 . ? C238 H307 0.9700 . ? C238 H308 0.9700 . ? O23 C239 1.436(8) . ? O23 C242 1.456(8) . ? C239 C240 1.536(12) . ? C239 H309 0.9700 . ? C239 H310 0.9700 . ? C240 C241 1.362(12) . ? C240 H311 0.9700 . ? C240 H312 0.9700 . ? C241 C242 1.436(11) . ? C241 H313 0.9700 . ? C241 H314 0.9700 . ? C242 H315 0.9700 . ? C242 H316 0.9700 . ? O24 C243 1.431(10) . ? O24 C246 1.448(10) . ? C243 C244 1.560(12) . ? C243 H317 0.9700 . ? C243 H318 0.9700 . ? C244 C245 1.532(12) . ? C244 H319 0.9700 . ? C244 H320 0.9700 . ? C245 C246 1.475(11) . ? C245 H321 0.9700 . ? C245 H322 0.9700 . ? C246 H323 0.9700 . ? C246 H324 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 B1 C5 119.5(6) . . ? C1 B1 C14 120.0(6) . . ? C5 B1 C14 120.4(6) . . ? C6 C1 C2 119.6(5) . . ? C6 C1 B1 121.3(5) . . ? C2 C1 B1 119.1(5) . . ? C9 C2 C3 122.6(6) . . ? C9 C2 C1 118.8(6) . . ? C3 C2 C1 118.6(5) . . ? C4 C3 C2 124.6(6) . . ? C4 C3 H1 117.7 . . ? C2 C3 H1 117.7 . . ? C3 C4 C13 123.7(6) . . ? C3 C4 C5 119.6(6) . . ? C13 C4 C5 116.7(6) . . ? C10 C5 C4 121.5(6) . . ? C10 C5 B1 120.0(6) . . ? C4 C5 B1 118.5(5) . . ? C7 C6 C1 119.9(6) . . ? C7 C6 C20 119.4(6) . . ? C1 C6 C20 120.6(5) . . ? C6 C7 C8 119.8(6) . . ? C6 C7 H2 120.1 . . ? C8 C7 H2 120.1 . . ? C9 C8 C7 122.2(6) . . ? C9 C8 H3 118.9 . . ? C7 C8 H3 118.9 . . ? C8 C9 C2 119.8(6) . . ? C8 C9 H4 120.1 . . ? C2 C9 H4 120.1 . . ? C11 C10 C5 117.4(6) . . ? C11 C10 C23 122.4(6) . . ? C5 C10 C23 120.0(6) . . ? C12 C11 C10 122.0(6) . . ? C12 C11 H5 119.0 . . ? C10 C11 H5 119.0 . . ? C11 C12 C13 121.0(7) . . ? C11 C12 H6 119.5 . . ? C13 C12 H6 119.5 . . ? C12 C13 C4 121.2(7) . . ? C12 C13 H7 119.4 . . ? C4 C13 H7 119.4 . . ? C15 C14 C19 120.6(5) . . ? C15 C14 B1 119.6(5) . . ? C19 C14 B1 119.7(6) . . ? C16 C15 C14 118.7(6) . . ? C16 C15 C20 119.2(5) . . ? C14 C15 C20 122.1(5) . . ? C17 C16 C15 120.0(6) . . ? C17 C16 H8 120.0 . . ? C15 C16 H8 120.0 . . ? C18 C17 C16 121.4(6) . . ? C18 C17 H9 119.3 . . ? C16 C17 H9 119.3 . . ? C17 C18 C19 121.1(6) . . ? C17 C18 H10 119.5 . . ? C19 C18 H10 119.5 . . ? C18 C19 C14 118.1(6) . . ? C18 C19 C23 121.2(6) . . ? C14 C19 C23 120.6(5) . . ? C21 C20 C22 108.9(5) . . ? C21 C20 C15 107.1(5) . . ? C22 C20 C15 107.7(5) . . ? C21 C20 C6 107.1(5) . . ? C22 C20 C6 109.7(5) . . ? C15 C20 C6 116.1(5) . . ? C20 C21 H11 109.5 . . ? C20 C21 H12 109.5 . . ? H11 C21 H12 109.5 . . ? C20 C21 H13 109.5 . . ? H11 C21 H13 109.5 . . ? H12 C21 H13 109.5 . . ? C20 C22 H14 109.5 . . ? C20 C22 H15 109.5 . . ? H14 C22 H15 109.5 . . ? C20 C22 H16 109.5 . . ? H14 C22 H16 109.5 . . ? H15 C22 H16 109.5 . . ? C19 C23 C10 116.9(5) . . ? C19 C23 C24 110.0(5) . . ? C10 C23 C24 109.5(6) . . ? C19 C23 C25 106.4(5) . . ? C10 C23 C25 105.4(5) . . ? C24 C23 C25 108.2(5) . . ? C23 C24 H17 109.5 . . ? C23 C24 H18 109.5 . . ? H17 C24 H18 109.5 . . ? C23 C24 H19 109.5 . . ? H17 C24 H19 109.5 . . ? H18 C24 H19 109.5 . . ? C23 C25 H20 109.5 . . ? C23 C25 H21 109.5 . . ? H20 C25 H21 109.5 . . ? C23 C25 H22 109.5 . . ? H20 C25 H22 109.5 . . ? H21 C25 H22 109.5 . . ? O4 Li1 O3 118.5(6) . . ? O4 Li1 O1 107.2(5) . . ? O3 Li1 O1 111.4(5) . . ? O4 Li1 O2 102.7(5) . . ? O3 Li1 O2 105.8(5) . . ? O1 Li1 O2 110.9(6) . . ? C29 O1 C26 109.7(4) . . ? C29 O1 Li1 127.0(5) . . ? C26 O1 Li1 122.6(5) . . ? O1 C26 C27 106.8(6) . . ? O1 C26 H23 110.4 . . ? C27 C26 H23 110.4 . . ? O1 C26 H24 110.4 . . ? C27 C26 H24 110.4 . . ? H23 C26 H24 108.6 . . ? C28 C27 C26 105.7(6) . . ? C28 C27 H25 110.6 . . ? C26 C27 H25 110.6 . . ? C28 C27 H26 110.6 . . ? C26 C27 H26 110.6 . . ? H25 C27 H26 108.7 . . ? C27 C28 C29 107.7(6) . . ? C27 C28 H27 110.2 . . ? C29 C28 H27 110.2 . . ? C27 C28 H28 110.2 . . ? C29 C28 H28 110.2 . . ? H27 C28 H28 108.5 . . ? O1 C29 C28 107.0(5) . . ? O1 C29 H29 110.3 . . ? C28 C29 H29 110.3 . . ? O1 C29 H30 110.3 . . ? C28 C29 H30 110.3 . . ? H29 C29 H30 108.6 . . ? C33 O2 C30 108.9(5) . . ? C33 O2 Li1 123.5(5) . . ? C30 O2 Li1 122.6(5) . . ? O2 C30 C31 104.1(5) . . ? O2 C30 H31 110.9 . . ? C31 C30 H31 110.9 . . ? O2 C30 H32 110.9 . . ? C31 C30 H32 110.9 . . ? H31 C30 H32 108.9 . . ? C32 C31 C30 108.1(6) . . ? C32 C31 H33 110.1 . . ? C30 C31 H33 110.1 . . ? C32 C31 H34 110.1 . . ? C30 C31 H34 110.1 . . ? H33 C31 H34 108.4 . . ? C31 C32 C33 106.6(6) . . ? C31 C32 H35 110.4 . . ? C33 C32 H35 110.4 . . ? C31 C32 H36 110.4 . . ? C33 C32 H36 110.4 . . ? H35 C32 H36 108.6 . . ? O2 C33 C32 106.8(5) . . ? O2 C33 H37 110.4 . . ? C32 C33 H37 110.4 . . ? O2 C33 H38 110.4 . . ? C32 C33 H38 110.4 . . ? H37 C33 H38 108.6 . . ? C34 O3 C37 106.6(5) . . ? C34 O3 Li1 126.8(5) . . ? C37 O3 Li1 125.6(5) . . ? O3 C34 C35 102.9(6) . . ? O3 C34 H39 111.2 . . ? C35 C34 H39 111.2 . . ? O3 C34 H40 111.2 . . ? C35 C34 H40 111.2 . . ? H39 C34 H40 109.1 . . ? C36 C35 C34 104.4(6) . . ? C36 C35 H41 110.9 . . ? C34 C35 H41 110.9 . . ? C36 C35 H42 110.9 . . ? C34 C35 H42 110.9 . . ? H41 C35 H42 108.9 . . ? C35 C36 C37 105.7(6) . . ? C35 C36 H43 110.6 . . ? C37 C36 H43 110.6 . . ? C35 C36 H44 110.6 . . ? C37 C36 H44 110.6 . . ? H43 C36 H44 108.7 . . ? O3 C37 C36 105.6(5) . . ? O3 C37 H45 110.6 . . ? C36 C37 H45 110.6 . . ? O3 C37 H46 110.6 . . ? C36 C37 H46 110.6 . . ? H45 C37 H46 108.8 . . ? C38 O4 C41 109.1(5) . . ? C38 O4 Li1 125.5(5) . . ? C41 O4 Li1 125.4(5) . . ? O4 C38 C39 106.2(7) . . ? O4 C38 H47 110.5 . . ? C39 C38 H47 110.5 . . ? O4 C38 H48 110.5 . . ? C39 C38 H48 110.5 . . ? H47 C38 H48 108.7 . . ? C38 C39 C40 104.1(7) . . ? C38 C39 H49 110.9 . . ? C40 C39 H49 110.9 . . ? C38 C39 H50 110.9 . . ? C40 C39 H50 110.9 . . ? H49 C39 H50 109.0 . . ? C39 C40 C41 104.5(6) . . ? C39 C40 H51 110.8 . . ? C41 C40 H51 110.8 . . ? C39 C40 H52 110.8 . . ? C41 C40 H52 110.8 . . ? H51 C40 H52 108.9 . . ? O4 C41 C40 106.0(5) . . ? O4 C41 H53 110.5 . . ? C40 C41 H53 110.5 . . ? O4 C41 H54 110.5 . . ? C40 C41 H54 110.5 . . ? H53 C41 H54 108.7 . . ? C42 B2 C46 119.6(6) . . ? C42 B2 C55 119.7(5) . . ? C46 B2 C55 120.7(6) . . ? C47 C42 C43 121.0(5) . . ? C47 C42 B2 121.0(6) . . ? C43 C42 B2 117.8(5) . . ? C44 C43 C50 122.0(6) . . ? C44 C43 C42 120.1(5) . . ? C50 C43 C42 117.9(5) . . ? C45 C44 C43 124.3(6) . . ? C45 C44 H55 117.9 . . ? C43 C44 H55 117.9 . . ? C44 C45 C54 123.4(6) . . ? C44 C45 C46 119.3(5) . . ? C54 C45 C46 117.4(6) . . ? C51 C46 C45 121.0(5) . . ? C51 C46 B2 120.2(6) . . ? C45 C46 B2 118.8(5) . . ? C48 C47 C42 118.4(6) . . ? C48 C47 C61 121.2(5) . . ? C42 C47 C61 120.4(5) . . ? C47 C48 C49 120.8(6) . . ? C47 C48 H56 119.6 . . ? C49 C48 H56 119.6 . . ? C50 C49 C48 122.5(6) . . ? C50 C49 H57 118.8 . . ? C48 C49 H57 118.8 . . ? C49 C50 C43 119.5(6) . . ? C49 C50 H58 120.3 . . ? C43 C50 H58 120.3 . . ? C52 C51 C46 117.9(6) . . ? C52 C51 C64 120.9(5) . . ? C46 C51 C64 121.1(5) . . ? C51 C52 C53 121.1(6) . . ? C51 C52 H59 119.5 . . ? C53 C52 H59 119.5 . . ? C54 C53 C52 121.4(6) . . ? C54 C53 H60 119.3 . . ? C52 C53 H60 119.3 . . ? C53 C54 C45 121.1(6) . . ? C53 C54 H61 119.5 . . ? C45 C54 H61 119.5 . . ? C60 C55 C56 120.5(6) . . ? C60 C55 B2 119.5(6) . . ? C56 C55 B2 120.0(5) . . ? C57 C56 C55 118.3(6) . . ? C57 C56 C61 120.9(6) . . ? C55 C56 C61 120.7(6) . . ? C58 C57 C56 121.1(6) . . ? C58 C57 H62 119.5 . . ? C56 C57 H62 119.5 . . ? C57 C58 C59 120.5(7) . . ? C57 C58 H63 119.8 . . ? C59 C58 H63 119.8 . . ? C60 C59 C58 120.4(6) . . ? C60 C59 H64 119.8 . . ? C58 C59 H64 119.8 . . ? C59 C60 C55 119.2(6) . . ? C59 C60 C64 119.2(6) . . ? C55 C60 C64 121.5(6) . . ? C62 C61 C47 110.4(5) . . ? C62 C61 C56 109.3(5) . . ? C47 C61 C56 116.8(5) . . ? C62 C61 C63 108.5(5) . . ? C47 C61 C63 106.1(5) . . ? C56 C61 C63 105.3(5) . . ? C61 C62 H65 109.5 . . ? C61 C62 H66 109.5 . . ? H65 C62 H66 109.5 . . ? C61 C62 H67 109.5 . . ? H65 C62 H67 109.5 . . ? H66 C62 H67 109.5 . . ? C61 C63 H68 109.5 . . ? C61 C63 H69 109.5 . . ? H68 C63 H69 109.5 . . ? C61 C63 H70 109.5 . . ? H68 C63 H70 109.5 . . ? H69 C63 H70 109.5 . . ? C60 C64 C66 108.6(5) . . ? C60 C64 C51 116.8(5) . . ? C66 C64 C51 107.7(5) . . ? C60 C64 C65 107.5(5) . . ? C66 C64 C65 109.4(5) . . ? C51 C64 C65 106.6(5) . . ? C64 C65 H71 109.5 . . ? C64 C65 H72 109.5 . . ? H71 C65 H72 109.5 . . ? C64 C65 H73 109.5 . . ? H71 C65 H73 109.5 . . ? H72 C65 H73 109.5 . . ? C64 C66 H74 109.5 . . ? C64 C66 H75 109.5 . . ? H74 C66 H75 109.5 . . ? C64 C66 H76 109.5 . . ? H74 C66 H76 109.5 . . ? H75 C66 H76 109.5 . . ? O8 Li2 O7 106.1(6) . . ? O8 Li2 O6 113.7(6) . . ? O7 Li2 O6 110.2(6) . . ? O8 Li2 O5 109.2(6) . . ? O7 Li2 O5 113.4(6) . . ? O6 Li2 O5 104.4(6) . . ? C70 O5 C67 107.8(6) . . ? C70 O5 Li2 131.7(6) . . ? C67 O5 Li2 119.5(6) . . ? C68 C67 O5 107.8(7) . . ? C68 C67 H77 110.2 . . ? O5 C67 H77 110.2 . . ? C68 C67 H78 110.2 . . ? O5 C67 H78 110.2 . . ? H77 C67 H78 108.5 . . ? C67 C68 C69 105.2(7) . . ? C67 C68 H79 110.7 . . ? C69 C68 H79 110.7 . . ? C67 C68 H80 110.7 . . ? C69 C68 H80 110.7 . . ? H79 C68 H80 108.8 . . ? C70 C69 C68 103.5(6) . . ? C70 C69 H81 111.1 . . ? C68 C69 H81 111.1 . . ? C70 C69 H82 111.1 . . ? C68 C69 H82 111.1 . . ? H81 C69 H82 109.0 . . ? O5 C70 C69 109.7(7) . . ? O5 C70 H83 109.7 . . ? C69 C70 H83 109.7 . . ? O5 C70 H84 109.7 . . ? C69 C70 H84 109.7 . . ? H83 C70 H84 108.2 . . ? C74 O6 C71 107.1(5) . . ? C74 O6 Li2 114.0(5) . . ? C71 O6 Li2 131.4(5) . . ? O6 C71 C72 105.9(6) . . ? O6 C71 H85 110.6 . . ? C72 C71 H85 110.6 . . ? O6 C71 H86 110.6 . . ? C72 C71 H86 110.6 . . ? H85 C71 H86 108.7 . . ? C73 C72 C71 107.5(7) . . ? C73 C72 H87 110.2 . . ? C71 C72 H87 110.2 . . ? C73 C72 H88 110.2 . . ? C71 C72 H88 110.2 . . ? H87 C72 H88 108.5 . . ? C74 C73 C72 107.9(7) . . ? C74 C73 H89 110.1 . . ? C72 C73 H89 110.1 . . ? C74 C73 H90 110.1 . . ? C72 C73 H90 110.1 . . ? H89 C73 H90 108.4 . . ? C73 C74 O6 108.6(6) . . ? C73 C74 H91 110.0 . . ? O6 C74 H91 110.0 . . ? C73 C74 H92 110.0 . . ? O6 C74 H92 110.0 . . ? H91 C74 H92 108.3 . . ? C78 O7 C75 109.6(5) . . ? C78 O7 Li2 130.9(5) . . ? C75 O7 Li2 118.1(5) . . ? O7 C75 C76 104.1(5) . . ? O7 C75 H93 110.9 . . ? C76 C75 H93 110.9 . . ? O7 C75 H94 110.9 . . ? C76 C75 H94 110.9 . . ? H93 C75 H94 109.0 . . ? C75 C76 C77 102.3(6) . . ? C75 C76 H95 111.3 . . ? C77 C76 H95 111.3 . . ? C75 C76 H96 111.3 . . ? C77 C76 H96 111.3 . . ? H95 C76 H96 109.2 . . ? C76 C77 C78 102.0(5) . . ? C76 C77 H97 111.4 . . ? C78 C77 H97 111.4 . . ? C76 C77 H98 111.4 . . ? C78 C77 H98 111.4 . . ? H97 C77 H98 109.2 . . ? O7 C78 C77 105.5(5) . . ? O7 C78 H99 110.6 . . ? C77 C78 H99 110.6 . . ? O7 C78 H100 110.6 . . ? C77 C78 H100 110.6 . . ? H99 C78 H100 108.8 . . ? C82 O8 C79 109.8(6) . . ? C82 O8 Li2 120.9(6) . . ? C79 O8 Li2 129.2(6) . . ? O8 C79 C80 101.7(8) . . ? O8 C79 H101 111.4 . . ? C80 C79 H101 111.4 . . ? O8 C79 H102 111.4 . . ? C80 C79 H102 111.4 . . ? H101 C79 H102 109.3 . . ? C79 C80 C81 106.7(9) . . ? C79 C80 H103 110.4 . . ? C81 C80 H103 110.4 . . ? C79 C80 H104 110.4 . . ? C81 C80 H104 110.4 . . ? H103 C80 H104 108.6 . . ? C80 C81 C82 104.2(8) . . ? C80 C81 H105 110.9 . . ? C82 C81 H105 110.9 . . ? C80 C81 H106 110.9 . . ? C82 C81 H106 110.9 . . ? H105 C81 H106 108.9 . . ? O8 C82 C81 105.0(7) . . ? O8 C82 H107 110.7 . . ? C81 C82 H107 110.7 . . ? O8 C82 H108 110.7 . . ? C81 C82 H108 110.7 . . ? H107 C82 H108 108.8 . . ? C83 B3 C87 120.0(6) . . ? C83 B3 C96 119.6(6) . . ? C87 B3 C96 120.4(6) . . ? C88 C83 C84 120.8(6) . . ? C88 C83 B3 121.7(6) . . ? C84 C83 B3 117.5(6) . . ? C91 C84 C85 123.1(6) . . ? C91 C84 C83 117.2(6) . . ? C85 C84 C83 119.7(6) . . ? C86 C85 C84 124.3(6) . . ? C86 C85 H109 117.8 . . ? C84 C85 H109 117.8 . . ? C85 C86 C95 123.8(6) . . ? C85 C86 C87 119.7(6) . . ? C95 C86 C87 116.5(6) . . ? C92 C87 C86 121.1(6) . . ? C92 C87 B3 120.1(6) . . ? C86 C87 B3 118.7(6) . . ? C89 C88 C83 119.6(6) . . ? C89 C88 C102 119.5(6) . . ? C83 C88 C102 120.8(5) . . ? C88 C89 C90 119.8(7) . . ? C88 C89 H110 120.1 . . ? C90 C89 H110 120.1 . . ? C91 C90 C89 122.2(6) . . ? C91 C90 H111 118.9 . . ? C89 C90 H111 118.9 . . ? C90 C91 C84 120.3(7) . . ? C90 C91 H112 119.9 . . ? C84 C91 H112 119.9 . . ? C93 C92 C87 118.4(6) . . ? C93 C92 C105 120.4(6) . . ? C87 C92 C105 121.2(5) . . ? C92 C93 C94 120.3(7) . . ? C92 C93 H113 119.9 . . ? C94 C93 H113 119.9 . . ? C95 C94 C93 122.6(7) . . ? C95 C94 H114 118.7 . . ? C93 C94 H114 118.7 . . ? C94 C95 C86 121.0(7) . . ? C94 C95 H115 119.5 . . ? C86 C95 H115 119.5 . . ? C97 C96 C101 121.4(6) . . ? C97 C96 B3 119.7(5) . . ? C101 C96 B3 118.8(6) . . ? C98 C97 C96 118.7(6) . . ? C98 C97 C102 118.9(6) . . ? C96 C97 C102 122.4(5) . . ? C99 C98 C97 120.5(7) . . ? C99 C98 H116 119.8 . . ? C97 C98 H116 119.8 . . ? C100 C99 C98 120.2(7) . . ? C100 C99 H117 119.9 . . ? C98 C99 H117 119.9 . . ? C99 C100 C101 121.4(6) . . ? C99 C100 H118 119.3 . . ? C101 C100 H118 119.3 . . ? C100 C101 C96 117.7(6) . . ? C100 C101 C105 119.7(6) . . ? C96 C101 C105 122.6(6) . . ? C103 C102 C104 109.1(5) . . ? C103 C102 C97 109.0(5) . . ? C104 C102 C97 106.7(5) . . ? C103 C102 C88 109.6(6) . . ? C104 C102 C88 106.7(5) . . ? C97 C102 C88 115.6(5) . . ? C102 C103 H119 109.5 . . ? C102 C103 H120 109.5 . . ? H119 C103 H120 109.5 . . ? C102 C103 H121 109.5 . . ? H119 C103 H121 109.5 . . ? H120 C103 H121 109.5 . . ? C102 C104 H122 109.5 . . ? C102 C104 H123 109.5 . . ? H122 C104 H123 109.5 . . ? C102 C104 H124 109.5 . . ? H122 C104 H124 109.5 . . ? H123 C104 H124 109.5 . . ? C92 C105 C106 107.8(5) . . ? C92 C105 C101 117.0(5) . . ? C106 C105 C101 108.7(5) . . ? C92 C105 C107 107.2(5) . . ? C106 C105 C107 108.1(6) . . ? C101 C105 C107 107.8(5) . . ? C105 C106 H125 109.5 . . ? C105 C106 H126 109.5 . . ? H125 C106 H126 109.5 . . ? C105 C106 H127 109.5 . . ? H125 C106 H127 109.5 . . ? H126 C106 H127 109.5 . . ? C105 C107 H128 109.5 . . ? C105 C107 H129 109.5 . . ? H128 C107 H129 109.5 . . ? C105 C107 H130 109.5 . . ? H128 C107 H130 109.5 . . ? H129 C107 H130 109.5 . . ? O10 Li3 O11 105.1(6) . . ? O10 Li3 O12 118.8(6) . . ? O11 Li3 O12 102.8(6) . . ? O10 Li3 O9 114.2(6) . . ? O11 Li3 O9 109.9(6) . . ? O12 Li3 O9 105.3(6) . . ? C111 O9 C108 109.1(6) . . ? C111 O9 Li3 122.5(6) . . ? C108 O9 Li3 126.3(6) . . ? O9 C108 C109 105.8(7) . . ? O9 C108 H131 110.6 . . ? C109 C108 H131 110.6 . . ? O9 C108 H132 110.6 . . ? C109 C108 H132 110.6 . . ? H131 C108 H132 108.7 . . ? C110 C109 C108 104.9(8) . . ? C110 C109 H133 110.8 . . ? C108 C109 H133 110.8 . . ? C110 C109 H134 110.8 . . ? C108 C109 H134 110.8 . . ? H133 C109 H134 108.8 . . ? C109 C110 C111 108.3(8) . . ? C109 C110 H135 110.0 . . ? C111 C110 H135 110.0 . . ? C109 C110 H136 110.0 . . ? C111 C110 H136 110.0 . . ? H135 C110 H136 108.4 . . ? O9 C111 C110 105.2(8) . . ? O9 C111 H137 110.7 . . ? C110 C111 H137 110.7 . . ? O9 C111 H138 110.7 . . ? C110 C111 H138 110.7 . . ? H137 C111 H138 108.8 . . ? C112 O10 C115 108.6(5) . . ? C112 O10 Li3 122.7(5) . . ? C115 O10 Li3 126.5(5) . . ? O10 C112 C113 106.4(6) . . ? O10 C112 H139 110.5 . . ? C113 C112 H139 110.5 . . ? O10 C112 H140 110.5 . . ? C113 C112 H140 110.5 . . ? H139 C112 H140 108.6 . . ? C114 C113 C112 107.2(8) . . ? C114 C113 H141 110.3 . . ? C112 C113 H141 110.3 . . ? C114 C113 H142 110.3 . . ? C112 C113 H142 110.3 . . ? H141 C113 H142 108.5 . . ? C113 C114 C115 104.2(8) . . ? C113 C114 H143 110.9 . . ? C115 C114 H143 110.9 . . ? C113 C114 H144 110.9 . . ? C115 C114 H144 110.9 . . ? H143 C114 H144 108.9 . . ? O10 C115 C114 105.3(6) . . ? O10 C115 H145 110.7 . . ? C114 C115 H145 110.7 . . ? O10 C115 H146 110.7 . . ? C114 C115 H146 110.7 . . ? H145 C115 H146 108.8 . . ? C116 O11 C119 106.4(7) . . ? C116 O11 Li3 131.0(6) . . ? C119 O11 Li3 121.6(7) . . ? O11 C116 C117 107.4(8) . . ? O11 C116 H147 110.2 . . ? C117 C116 H147 110.2 . . ? O11 C116 H148 110.2 . . ? C117 C116 H148 110.2 . . ? H147 C116 H148 108.5 . . ? C116 C117 C118 109.3(10) . . ? C116 C117 H149 109.8 . . ? C118 C117 H149 109.8 . . ? C116 C117 H150 109.8 . . ? C118 C117 H150 109.8 . . ? H149 C117 H150 108.3 . . ? C119 C118 C117 103.8(10) . . ? C119 C118 H151 111.0 . . ? C117 C118 H151 111.0 . . ? C119 C118 H152 111.0 . . ? C117 C118 H152 111.0 . . ? H151 C118 H152 109.0 . . ? C118 C119 O11 111.1(9) . . ? C118 C119 H153 109.4 . . ? O11 C119 H153 109.4 . . ? C118 C119 H154 109.4 . . ? O11 C119 H154 109.4 . . ? H153 C119 H154 108.0 . . ? C123 O12 C120 110.1(5) . . ? C123 O12 Li3 126.8(5) . . ? C120 O12 Li3 120.6(5) . . ? O12 C120 C121 104.9(5) . . ? O12 C120 H155 110.8 . . ? C121 C120 H155 110.8 . . ? O12 C120 H156 110.8 . . ? C121 C120 H156 110.8 . . ? H155 C120 H156 108.8 . . ? C120 C121 C122 102.2(6) . . ? C120 C121 H157 111.3 . . ? C122 C121 H157 111.3 . . ? C120 C121 H158 111.3 . . ? C122 C121 H158 111.3 . . ? H157 C121 H158 109.2 . . ? C121 C122 C123 103.5(5) . . ? C121 C122 H159 111.1 . . ? C123 C122 H159 111.1 . . ? C121 C122 H160 111.1 . . ? C123 C122 H160 111.1 . . ? H159 C122 H160 109.0 . . ? O12 C123 C122 105.7(5) . . ? O12 C123 H161 110.6 . . ? C122 C123 H161 110.6 . . ? O12 C123 H162 110.6 . . ? C122 C123 H162 110.6 . . ? H161 C123 H162 108.7 . . ? C128 B4 C124 118.4(6) . . ? C128 B4 C137 119.8(6) . . ? C124 B4 C137 121.8(6) . . ? C125 C124 C129 121.6(5) . . ? C125 C124 B4 119.3(6) . . ? C129 C124 B4 119.0(6) . . ? C126 C125 C124 119.7(6) . . ? C126 C125 C132 122.3(6) . . ? C124 C125 C132 118.0(6) . . ? C125 C126 C127 123.9(6) . . ? C125 C126 H163 118.0 . . ? C127 C126 H163 118.0 . . ? C126 C127 C136 122.5(6) . . ? C126 C127 C128 119.2(5) . . ? C136 C127 C128 118.3(6) . . ? C133 C128 C127 119.8(5) . . ? C133 C128 B4 121.0(6) . . ? C127 C128 B4 119.2(5) . . ? C130 C129 C124 118.1(6) . . ? C130 C129 C143 120.0(6) . . ? C124 C129 C143 121.8(5) . . ? C129 C130 C131 120.2(6) . . ? C129 C130 H164 119.9 . . ? C131 C130 H164 119.9 . . ? C132 C131 C130 122.6(6) . . ? C132 C131 H165 118.7 . . ? C130 C131 H165 118.7 . . ? C131 C132 C125 119.6(7) . . ? C131 C132 H166 120.2 . . ? C125 C132 H166 120.2 . . ? C134 C133 C128 118.9(6) . . ? C134 C133 C146 120.7(5) . . ? C128 C133 C146 120.3(5) . . ? C133 C134 C135 121.4(6) . . ? C133 C134 H167 119.3 . . ? C135 C134 H167 119.3 . . ? C136 C135 C134 121.5(6) . . ? C136 C135 H168 119.3 . . ? C134 C135 H168 119.3 . . ? C135 C136 C127 120.0(6) . . ? C135 C136 H169 120.0 . . ? C127 C136 H169 120.0 . . ? C142 C137 C138 121.0(6) . . ? C142 C137 B4 120.2(5) . . ? C138 C137 B4 118.8(5) . . ? C139 C138 C137 119.0(6) . . ? C139 C138 C143 119.3(6) . . ? C137 C138 C143 121.7(6) . . ? C138 C139 C140 120.1(6) . . ? C138 C139 H170 120.0 . . ? C140 C139 H170 120.0 . . ? C141 C140 C139 121.3(6) . . ? C141 C140 H171 119.3 . . ? C139 C140 H171 119.3 . . ? C140 C141 C142 119.6(6) . . ? C140 C141 H172 120.2 . . ? C142 C141 H172 120.2 . . ? C137 C142 C141 119.1(6) . . ? C137 C142 C146 121.8(5) . . ? C141 C142 C146 119.1(5) . . ? C129 C143 C145 109.1(5) . . ? C129 C143 C144 107.5(5) . . ? C145 C143 C144 109.4(5) . . ? C129 C143 C138 116.7(5) . . ? C145 C143 C138 107.5(5) . . ? C144 C143 C138 106.5(5) . . ? C143 C144 H173 109.5 . . ? C143 C144 H174 109.5 . . ? H173 C144 H174 109.5 . . ? C143 C144 H175 109.5 . . ? H173 C144 H175 109.5 . . ? H174 C144 H175 109.5 . . ? C143 C145 H176 109.5 . . ? C143 C145 H177 109.5 . . ? H176 C145 H177 109.5 . . ? C143 C145 H178 109.5 . . ? H176 C145 H178 109.5 . . ? H177 C145 H178 109.5 . . ? C147 C146 C133 109.4(5) . . ? C147 C146 C142 108.5(5) . . ? C133 C146 C142 116.3(5) . . ? C147 C146 C148 109.4(5) . . ? C133 C146 C148 106.2(5) . . ? C142 C146 C148 106.8(5) . . ? C146 C147 H179 109.5 . . ? C146 C147 H180 109.5 . . ? H179 C147 H180 109.5 . . ? C146 C147 H181 109.5 . . ? H179 C147 H181 109.5 . . ? H180 C147 H181 109.5 . . ? C146 C148 H182 109.5 . . ? C146 C148 H183 109.5 . . ? H182 C148 H183 109.5 . . ? C146 C148 H184 109.5 . . ? H182 C148 H184 109.5 . . ? H183 C148 H184 109.5 . . ? O16 Li4 O13 115.6(6) . . ? O16 Li4 O14 108.8(5) . . ? O13 Li4 O14 109.8(6) . . ? O16 Li4 O15 108.0(6) . . ? O13 Li4 O15 111.2(5) . . ? O14 Li4 O15 102.7(5) . . ? C149 O13 C152 108.7(4) . . ? C149 O13 Li4 123.0(5) . . ? C152 O13 Li4 125.4(5) . . ? C150 C149 O13 108.5(6) . . ? C150 C149 H185 110.0 . . ? O13 C149 H185 110.0 . . ? C150 C149 H186 110.0 . . ? O13 C149 H186 110.0 . . ? H185 C149 H186 108.4 . . ? C149 C150 C151 110.4(6) . . ? C149 C150 H187 109.6 . . ? C151 C150 H187 109.6 . . ? C149 C150 H188 109.6 . . ? C151 C150 H188 109.6 . . ? H187 C150 H188 108.1 . . ? C150 C151 C152 105.5(6) . . ? C150 C151 H189 110.6 . . ? C152 C151 H189 110.6 . . ? C150 C151 H190 110.6 . . ? C152 C151 H190 110.6 . . ? H189 C151 H190 108.8 . . ? O13 C152 C151 106.6(5) . . ? O13 C152 H191 110.4 . . ? C151 C152 H191 110.4 . . ? O13 C152 H192 110.4 . . ? C151 C152 H192 110.4 . . ? H191 C152 H192 108.6 . . ? C156 O14 C153 106.4(5) . . ? C156 O14 Li4 131.5(5) . . ? C153 O14 Li4 122.1(5) . . ? O14 C153 C154 105.9(5) . . ? O14 C153 H193 110.6 . . ? C154 C153 H193 110.6 . . ? O14 C153 H194 110.6 . . ? C154 C153 H194 110.6 . . ? H193 C153 H194 108.7 . . ? C155 C154 C153 104.7(6) . . ? C155 C154 H195 110.8 . . ? C153 C154 H195 110.8 . . ? C155 C154 H196 110.8 . . ? C153 C154 H196 110.8 . . ? H195 C154 H196 108.9 . . ? C154 C155 C156 106.1(6) . . ? C154 C155 H197 110.5 . . ? C156 C155 H197 110.5 . . ? C154 C155 H198 110.5 . . ? C156 C155 H198 110.5 . . ? H197 C155 H198 108.7 . . ? O14 C156 C155 104.8(5) . . ? O14 C156 H199 110.8 . . ? C155 C156 H199 110.8 . . ? O14 C156 H200 110.8 . . ? C155 C156 H200 110.8 . . ? H199 C156 H200 108.9 . . ? C157 O15 C160 108.8(5) . . ? C157 O15 Li4 128.3(5) . . ? C160 O15 Li4 120.0(5) . . ? O15 C157 C158 106.8(6) . . ? O15 C157 H201 110.4 . . ? C158 C157 H201 110.4 . . ? O15 C157 H202 110.4 . . ? C158 C157 H202 110.4 . . ? H201 C157 H202 108.6 . . ? C157 C158 C159 103.7(6) . . ? C157 C158 H203 111.0 . . ? C159 C158 H203 111.0 . . ? C157 C158 H204 111.0 . . ? C159 C158 H204 111.0 . . ? H203 C158 H204 109.0 . . ? C160 C159 C158 101.7(6) . . ? C160 C159 H205 111.4 . . ? C158 C159 H205 111.4 . . ? C160 C159 H206 111.4 . . ? C158 C159 H206 111.4 . . ? H205 C159 H206 109.3 . . ? O15 C160 C159 105.4(5) . . ? O15 C160 H207 110.7 . . ? C159 C160 H207 110.7 . . ? O15 C160 H208 110.7 . . ? C159 C160 H208 110.7 . . ? H207 C160 H208 108.8 . . ? C164 O16 C161 109.4(4) . . ? C164 O16 Li4 119.9(5) . . ? C161 O16 Li4 121.9(5) . . ? O16 C161 C162 104.7(5) . . ? O16 C161 H209 110.8 . . ? C162 C161 H209 110.8 . . ? O16 C161 H210 110.8 . . ? C162 C161 H210 110.8 . . ? H209 C161 H210 108.9 . . ? C163 C162 C161 101.7(5) . . ? C163 C162 H211 111.4 . . ? C161 C162 H211 111.4 . . ? C163 C162 H212 111.4 . . ? C161 C162 H212 111.4 . . ? H211 C162 H212 109.3 . . ? C164 C163 C162 103.1(5) . . ? C164 C163 H213 111.2 . . ? C162 C163 H213 111.2 . . ? C164 C163 H214 111.2 . . ? C162 C163 H214 111.2 . . ? H213 C163 H214 109.1 . . ? O16 C164 C163 105.8(5) . . ? O16 C164 H215 110.6 . . ? C163 C164 H215 110.6 . . ? O16 C164 H216 110.6 . . ? C163 C164 H216 110.6 . . ? H215 C164 H216 108.7 . . ? C165 B5 C169 118.9(6) . . ? C165 B5 C178 120.9(6) . . ? C169 B5 C178 120.2(5) . . ? C166 C165 C170 120.3(5) . . ? C166 C165 B5 119.6(6) . . ? C170 C165 B5 120.1(6) . . ? C167 C166 C165 119.8(5) . . ? C167 C166 C173 122.2(6) . . ? C165 C166 C173 118.0(6) . . ? C168 C167 C166 123.2(6) . . ? C168 C167 H217 118.4 . . ? C166 C167 H217 118.4 . . ? C167 C168 C177 122.7(6) . . ? C167 C168 C169 120.1(6) . . ? C177 C168 C169 117.2(6) . . ? C174 C169 C168 121.2(6) . . ? C174 C169 B5 120.5(6) . . ? C168 C169 B5 118.3(5) . . ? C171 C170 C165 119.3(6) . . ? C171 C170 C184 119.4(6) . . ? C165 C170 C184 121.2(5) . . ? C170 C171 C172 119.7(6) . . ? C170 C171 H218 120.1 . . ? C172 C171 H218 120.1 . . ? C173 C172 C171 122.5(6) . . ? C173 C172 H219 118.8 . . ? C171 C172 H219 118.8 . . ? C172 C173 C166 120.2(6) . . ? C172 C173 H220 119.9 . . ? C166 C173 H220 119.9 . . ? C175 C174 C169 118.6(6) . . ? C175 C174 C187 119.9(5) . . ? C169 C174 C187 121.5(5) . . ? C174 C175 C176 120.4(6) . . ? C174 C175 H221 119.8 . . ? C176 C175 H221 119.8 . . ? C177 C176 C175 122.0(6) . . ? C177 C176 H222 119.0 . . ? C175 C176 H222 119.0 . . ? C176 C177 C168 120.6(6) . . ? C176 C177 H223 119.7 . . ? C168 C177 H223 119.7 . . ? C179 C178 C183 119.5(6) . . ? C179 C178 B5 120.4(5) . . ? C183 C178 B5 120.0(5) . . ? C180 C179 C178 118.5(6) . . ? C180 C179 C184 120.6(6) . . ? C178 C179 C184 120.8(6) . . ? C181 C180 C179 121.7(6) . . ? C181 C180 H224 119.1 . . ? C179 C180 H224 119.1 . . ? C180 C181 C182 120.3(6) . . ? C180 C181 H225 119.8 . . ? C182 C181 H225 119.8 . . ? C183 C182 C181 120.0(6) . . ? C183 C182 H226 120.0 . . ? C181 C182 H226 120.0 . . ? C182 C183 C178 119.9(6) . . ? C182 C183 C187 118.5(6) . . ? C178 C183 C187 121.5(5) . . ? C185 C184 C170 109.4(5) . . ? C185 C184 C186 109.5(5) . . ? C170 C184 C186 107.1(5) . . ? C185 C184 C179 108.7(5) . . ? C170 C184 C179 116.0(5) . . ? C186 C184 C179 105.9(5) . . ? C184 C185 H227 109.5 . . ? C184 C185 H228 109.5 . . ? H227 C185 H228 109.5 . . ? C184 C185 H229 109.5 . . ? H227 C185 H229 109.5 . . ? H228 C185 H229 109.5 . . ? C184 C186 H230 109.5 . . ? C184 C186 H231 109.5 . . ? H230 C186 H231 109.5 . . ? C184 C186 H232 109.5 . . ? H230 C186 H232 109.5 . . ? H231 C186 H232 109.5 . . ? C174 C187 C189 107.9(5) . . ? C174 C187 C188 107.6(5) . . ? C189 C187 C188 109.9(5) . . ? C174 C187 C183 116.1(5) . . ? C189 C187 C183 107.7(5) . . ? C188 C187 C183 107.6(5) . . ? C187 C188 H233 109.5 . . ? C187 C188 H234 109.5 . . ? H233 C188 H234 109.5 . . ? C187 C188 H235 109.5 . . ? H233 C188 H235 109.5 . . ? H234 C188 H235 109.5 . . ? C187 C189 H236 109.5 . . ? C187 C189 H237 109.5 . . ? H236 C189 H237 109.5 . . ? C187 C189 H238 109.5 . . ? H236 C189 H238 109.5 . . ? H237 C189 H238 109.5 . . ? O20 Li5 O19 113.4(6) . . ? O20 Li5 O18 105.4(6) . . ? O19 Li5 O18 111.4(6) . . ? O20 Li5 O17 113.1(6) . . ? O19 Li5 O17 104.4(6) . . ? O18 Li5 O17 109.1(6) . . ? C190 O17 C193 108.2(5) . . ? C190 O17 Li5 131.1(6) . . ? C193 O17 Li5 118.7(5) . . ? O17 C190 C191 107.3(6) . . ? O17 C190 H239 110.3 . . ? C191 C190 H239 110.3 . . ? O17 C190 H240 110.3 . . ? C191 C190 H240 110.3 . . ? H239 C190 H240 108.5 . . ? C192 C191 C190 104.3(6) . . ? C192 C191 H241 110.9 . . ? C190 C191 H241 110.9 . . ? C192 C191 H242 110.9 . . ? C190 C191 H242 110.9 . . ? H241 C191 H242 108.9 . . ? C193 C192 C191 104.9(7) . . ? C193 C192 H243 110.8 . . ? C191 C192 H243 110.8 . . ? C193 C192 H244 110.8 . . ? C191 C192 H244 110.8 . . ? H243 C192 H244 108.8 . . ? O17 C193 C192 105.2(6) . . ? O17 C193 H245 110.7 . . ? C192 C193 H245 110.7 . . ? O17 C193 H246 110.7 . . ? C192 C193 H246 110.7 . . ? H245 C193 H246 108.8 . . ? C197 O18 C194 109.9(7) . . ? C197 O18 Li5 129.3(7) . . ? C194 O18 Li5 120.8(6) . . ? O18 C194 C195 104.7(8) . . ? O18 C194 H247 110.8 . . ? C195 C194 H247 110.8 . . ? O18 C194 H248 110.8 . . ? C195 C194 H248 110.8 . . ? H247 C194 H248 108.9 . . ? C196 C195 C194 103.6(9) . . ? C196 C195 H249 111.0 . . ? C194 C195 H249 111.0 . . ? C196 C195 H250 111.0 . . ? C194 C195 H250 111.0 . . ? H249 C195 H250 109.0 . . ? C195 C196 C197 108.6(10) . . ? C195 C196 H251 110.0 . . ? C197 C196 H251 110.0 . . ? C195 C196 H252 110.0 . . ? C197 C196 H252 110.0 . . ? H251 C196 H252 108.4 . . ? O18 C197 C196 102.4(9) . . ? O18 C197 H253 111.3 . . ? C196 C197 H253 111.3 . . ? O18 C197 H254 111.3 . . ? C196 C197 H254 111.3 . . ? H253 C197 H254 109.2 . . ? C201 O19 C198 109.9(5) . . ? C201 O19 Li5 116.0(5) . . ? C198 O19 Li5 129.7(5) . . ? O19 C198 C199 105.1(6) . . ? O19 C198 H255 110.7 . . ? C199 C198 H255 110.7 . . ? O19 C198 H256 110.7 . . ? C199 C198 H256 110.7 . . ? H255 C198 H256 108.8 . . ? C200 C199 C198 103.5(6) . . ? C200 C199 H257 111.1 . . ? C198 C199 H257 111.1 . . ? C200 C199 H258 111.1 . . ? C198 C199 H258 111.1 . . ? H257 C199 H258 109.0 . . ? C199 C200 C201 106.3(6) . . ? C199 C200 H259 110.5 . . ? C201 C200 H259 110.5 . . ? C199 C200 H260 110.5 . . ? C201 C200 H260 110.5 . . ? H259 C200 H260 108.7 . . ? O19 C201 C200 105.2(6) . . ? O19 C201 H261 110.7 . . ? C200 C201 H261 110.7 . . ? O19 C201 H262 110.7 . . ? C200 C201 H262 110.7 . . ? H261 C201 H262 108.8 . . ? C205 O20 C202 108.3(5) . . ? C205 O20 Li5 131.2(5) . . ? C202 O20 Li5 116.8(5) . . ? O20 C202 C203 106.1(5) . . ? O20 C202 H263 110.5 . . ? C203 C202 H263 110.5 . . ? O20 C202 H264 110.5 . . ? C203 C202 H264 110.5 . . ? H263 C202 H264 108.7 . . ? C202 C203 C204 100.5(6) . . ? C202 C203 H265 111.7 . . ? C204 C203 H265 111.7 . . ? C202 C203 H266 111.7 . . ? C204 C203 H266 111.7 . . ? H265 C203 H266 109.4 . . ? C205 C204 C203 102.8(5) . . ? C205 C204 H267 111.2 . . ? C203 C204 H267 111.2 . . ? C205 C204 H268 111.2 . . ? C203 C204 H268 111.2 . . ? H267 C204 H268 109.1 . . ? O20 C205 C204 106.5(5) . . ? O20 C205 H269 110.4 . . ? C204 C205 H269 110.4 . . ? O20 C205 H270 110.4 . . ? C204 C205 H270 110.4 . . ? H269 C205 H270 108.6 . . ? C206 B6 C219 120.5(6) . . ? C206 B6 C210 118.2(6) . . ? C219 B6 C210 121.2(6) . . ? C211 C206 C207 121.0(6) . . ? C211 C206 B6 119.4(6) . . ? C207 C206 B6 119.6(6) . . ? C208 C207 C206 119.9(7) . . ? C208 C207 C214 124.8(8) . . ? C206 C207 C214 115.4(8) . . ? C207 C208 C209 125.4(7) . . ? C207 C208 H271 117.3 . . ? C209 C208 H271 117.3 . . ? C208 C209 C218 124.0(9) . . ? C208 C209 C210 119.6(6) . . ? C218 C209 C210 116.3(9) . . ? C215 C210 C209 120.8(7) . . ? C215 C210 B6 122.0(7) . . ? C209 C210 B6 117.2(6) . . ? C212 C211 C206 122.2(9) . . ? C212 C211 C225 117.6(8) . . ? C206 C211 C225 119.9(6) . . ? C213 C212 C211 117.1(10) . . ? C213 C212 H272 121.5 . . ? C211 C212 H272 121.5 . . ? C212 C213 C214 127.6(10) . . ? C212 C213 H273 116.2 . . ? C214 C213 H273 116.2 . . ? C213 C214 C207 116.6(8) . . ? C213 C214 H274 121.7 . . ? C207 C214 H274 121.7 . . ? C210 C215 C216 118.9(8) . . ? C210 C215 C228 121.5(8) . . ? C216 C215 C228 119.6(8) . . ? C217 C216 C215 115.4(8) . . ? C217 C216 H275 122.3 . . ? C215 C216 H275 122.3 . . ? C218 C217 C216 128.4(10) . . ? C218 C217 H276 115.8 . . ? C216 C217 H276 115.8 . . ? C217 C218 C209 120.1(10) . . ? C217 C218 H277 119.9 . . ? C209 C218 H277 119.9 . . ? C220 C219 C224 122.1(7) . . ? C220 C219 B6 120.9(7) . . ? C224 C219 B6 117.0(7) . . ? C219 C220 C221 115.8(8) . . ? C219 C220 C225 120.8(6) . . ? C221 C220 C225 123.1(8) . . ? C222 C221 C220 114.9(8) . . ? C222 C221 H278 122.5 . . ? C220 C221 H278 122.5 . . ? C223 C222 C221 129.6(9) . . ? C223 C222 H279 115.2 . . ? C221 C222 H279 115.2 . . ? C222 C223 C224 117.6(10) . . ? C222 C223 H280 121.2 . . ? C224 C223 H280 121.2 . . ? C223 C224 C219 119.8(10) . . ? C223 C224 C228 119.4(9) . . ? C219 C224 C228 120.7(6) . . ? C220 C225 C226 107.8(8) . . ? C220 C225 C227 108.0(7) . . ? C226 C225 C227 108.6(7) . . ? C220 C225 C211 115.5(6) . . ? C226 C225 C211 112.2(8) . . ? C227 C225 C211 104.5(7) . . ? C225 C226 H281 109.5 . . ? C225 C226 H282 109.5 . . ? H281 C226 H282 109.5 . . ? C225 C226 H283 109.5 . . ? H281 C226 H283 109.5 . . ? H282 C226 H283 109.5 . . ? C225 C227 H284 109.5 . . ? C225 C227 H285 109.5 . . ? H284 C227 H285 109.5 . . ? C225 C227 H286 109.5 . . ? H284 C227 H286 109.5 . . ? H285 C227 H286 109.5 . . ? C215 C228 C224 117.3(7) . . ? C215 C228 C230 112.9(8) . . ? C224 C228 C230 106.1(7) . . ? C215 C228 C229 109.6(7) . . ? C224 C228 C229 103.5(8) . . ? C230 C228 C229 106.4(7) . . ? C228 C229 H287 109.5 . . ? C228 C229 H288 109.5 . . ? H287 C229 H288 109.5 . . ? C228 C229 H289 109.5 . . ? H287 C229 H289 109.5 . . ? H288 C229 H289 109.5 . . ? C228 C230 H290 109.5 . . ? C228 C230 H291 109.5 . . ? H290 C230 H291 109.5 . . ? C228 C230 H292 109.5 . . ? H290 C230 H292 109.5 . . ? H291 C230 H292 109.5 . . ? O23 Li6 O21 109.8(6) . . ? O23 Li6 O22 112.1(6) . . ? O21 Li6 O22 104.5(6) . . ? O23 Li6 O24 111.5(6) . . ? O21 Li6 O24 114.6(6) . . ? O22 Li6 O24 104.0(6) . . ? C231 O21 C234 108.5(6) . . ? C231 O21 Li6 125.6(6) . . ? C234 O21 Li6 125.2(5) . . ? O21 C231 C232 106.4(7) . . ? O21 C231 H293 110.5 . . ? C232 C231 H293 110.5 . . ? O21 C231 H294 110.5 . . ? C232 C231 H294 110.5 . . ? H293 C231 H294 108.6 . . ? C233 C232 C231 106.8(7) . . ? C233 C232 H295 110.4 . . ? C231 C232 H295 110.4 . . ? C233 C232 H296 110.4 . . ? C231 C232 H296 110.4 . . ? H295 C232 H296 108.6 . . ? C232 C233 C234 106.5(8) . . ? C232 C233 H297 110.4 . . ? C234 C233 H297 110.4 . . ? C232 C233 H298 110.4 . . ? C234 C233 H298 110.4 . . ? H297 C233 H298 108.6 . . ? O21 C234 C233 106.8(7) . . ? O21 C234 H299 110.4 . . ? C233 C234 H299 110.4 . . ? O21 C234 H300 110.4 . . ? C233 C234 H300 110.4 . . ? H299 C234 H300 108.6 . . ? C238 O22 C235 109.9(4) . . ? C238 O22 Li6 125.6(5) . . ? C235 O22 Li6 123.4(5) . . ? O22 C235 C236 105.1(5) . . ? O22 C235 H301 110.7 . . ? C236 C235 H301 110.7 . . ? O22 C235 H302 110.7 . . ? C236 C235 H302 110.7 . . ? H301 C235 H302 108.8 . . ? C237 C236 C235 103.5(5) . . ? C237 C236 H303 111.1 . . ? C235 C236 H303 111.1 . . ? C237 C236 H304 111.1 . . ? C235 C236 H304 111.1 . . ? H303 C236 H304 109.0 . . ? C236 C237 C238 101.1(5) . . ? C236 C237 H305 111.6 . . ? C238 C237 H305 111.6 . . ? C236 C237 H306 111.6 . . ? C238 C237 H306 111.6 . . ? H305 C237 H306 109.4 . . ? O22 C238 C237 104.9(5) . . ? O22 C238 H307 110.8 . . ? C237 C238 H307 110.8 . . ? O22 C238 H308 110.8 . . ? C237 C238 H308 110.8 . . ? H307 C238 H308 108.8 . . ? C239 O23 C242 106.4(5) . . ? C239 O23 Li6 124.4(5) . . ? C242 O23 Li6 126.6(5) . . ? O23 C239 C240 104.0(7) . . ? O23 C239 H309 111.0 . . ? C240 C239 H309 111.0 . . ? O23 C239 H310 111.0 . . ? C240 C239 H310 111.0 . . ? H309 C239 H310 109.0 . . ? C241 C240 C239 105.1(8) . . ? C241 C240 H311 110.7 . . ? C239 C240 H311 110.7 . . ? C241 C240 H312 110.7 . . ? C239 C240 H312 110.7 . . ? H311 C240 H312 108.8 . . ? C240 C241 C242 106.1(9) . . ? C240 C241 H313 110.5 . . ? C242 C241 H313 110.5 . . ? C240 C241 H314 110.5 . . ? C242 C241 H314 110.5 . . ? H313 C241 H314 108.7 . . ? C241 C242 O23 107.4(7) . . ? C241 C242 H315 110.2 . . ? O23 C242 H315 110.2 . . ? C241 C242 H316 110.2 . . ? O23 C242 H316 110.2 . . ? H315 C242 H316 108.5 . . ? C243 O24 C246 107.7(6) . . ? C243 O24 Li6 128.7(7) . . ? C246 O24 Li6 123.6(6) . . ? O24 C243 C244 102.4(8) . . ? O24 C243 H317 111.3 . . ? C244 C243 H317 111.3 . . ? O24 C243 H318 111.3 . . ? C244 C243 H318 111.3 . . ? H317 C243 H318 109.2 . . ? C245 C244 C243 103.7(7) . . ? C245 C244 H319 111.0 . . ? C243 C244 H319 111.0 . . ? C245 C244 H320 111.0 . . ? C243 C244 H320 111.0 . . ? H319 C244 H320 109.0 . . ? C246 C245 C244 102.3(8) . . ? C246 C245 H321 111.3 . . ? C244 C245 H321 111.3 . . ? C246 C245 H322 111.3 . . ? C244 C245 H322 111.3 . . ? H321 C245 H322 109.2 . . ? O24 C246 C245 110.8(8) . . ? O24 C246 H323 109.5 . . ? C245 C246 H323 109.5 . . ? O24 C246 H324 109.5 . . ? C245 C246 H324 109.5 . . ? H323 C246 H324 108.1 . . ? 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 C5 B1 C1 C6 179.3(5) . . . . ? C14 B1 C1 C6 2.5(9) . . . . ? C5 B1 C1 C2 -2.0(9) . . . . ? C14 B1 C1 C2 -178.8(5) . . . . ? C6 C1 C2 C9 1.3(8) . . . . ? B1 C1 C2 C9 -177.4(6) . . . . ? C6 C1 C2 C3 -179.8(5) . . . . ? B1 C1 C2 C3 1.5(8) . . . . ? C9 C2 C3 C4 179.4(6) . . . . ? C1 C2 C3 C4 0.6(9) . . . . ? C2 C3 C4 C13 177.4(6) . . . . ? C2 C3 C4 C5 -2.1(9) . . . . ? C3 C4 C5 C10 -179.7(6) . . . . ? C13 C4 C5 C10 0.7(8) . . . . ? C3 C4 C5 B1 1.4(8) . . . . ? C13 C4 C5 B1 -178.1(5) . . . . ? C1 B1 C5 C10 -178.3(5) . . . . ? C14 B1 C5 C10 -1.5(9) . . . . ? C1 B1 C5 C4 0.5(8) . . . . ? C14 B1 C5 C4 177.3(5) . . . . ? C2 C1 C6 C7 -1.1(9) . . . . ? B1 C1 C6 C7 177.6(6) . . . . ? C2 C1 C6 C20 174.9(5) . . . . ? B1 C1 C6 C20 -6.4(8) . . . . ? C1 C6 C7 C8 0.7(9) . . . . ? C20 C6 C7 C8 -175.4(5) . . . . ? C6 C7 C8 C9 -0.5(10) . . . . ? C7 C8 C9 C2 0.8(10) . . . . ? C3 C2 C9 C8 180.0(6) . . . . ? C1 C2 C9 C8 -1.2(9) . . . . ? C4 C5 C10 C11 -2.8(9) . . . . ? B1 C5 C10 C11 176.0(6) . . . . ? C4 C5 C10 C23 171.6(5) . . . . ? B1 C5 C10 C23 -9.6(9) . . . . ? C5 C10 C11 C12 1.7(10) . . . . ? C23 C10 C11 C12 -172.6(6) . . . . ? C10 C11 C12 C13 1.6(11) . . . . ? C11 C12 C13 C4 -3.9(11) . . . . ? C3 C4 C13 C12 -176.9(6) . . . . ? C5 C4 C13 C12 2.6(9) . . . . ? C1 B1 C14 C15 1.6(9) . . . . ? C5 B1 C14 C15 -175.2(5) . . . . ? C1 B1 C14 C19 -179.5(6) . . . . ? C5 B1 C14 C19 3.8(9) . . . . ? C19 C14 C15 C16 -2.6(9) . . . . ? B1 C14 C15 C16 176.3(5) . . . . ? C19 C14 C15 C20 179.5(5) . . . . ? B1 C14 C15 C20 -1.6(9) . . . . ? C14 C15 C16 C17 2.2(9) . . . . ? C20 C15 C16 C17 -179.8(6) . . . . ? C15 C16 C17 C18 -0.8(10) . . . . ? C16 C17 C18 C19 -0.3(10) . . . . ? C17 C18 C19 C14 -0.1(9) . . . . ? C17 C18 C19 C23 177.2(6) . . . . ? C15 C14 C19 C18 1.5(9) . . . . ? B1 C14 C19 C18 -177.4(5) . . . . ? C15 C14 C19 C23 -175.8(5) . . . . ? B1 C14 C19 C23 5.3(8) . . . . ? C16 C15 C20 C21 -60.5(7) . . . . ? C14 C15 C20 C21 117.5(6) . . . . ? C16 C15 C20 C22 56.5(7) . . . . ? C14 C15 C20 C22 -125.6(6) . . . . ? C16 C15 C20 C6 180.0(5) . . . . ? C14 C15 C20 C6 -2.1(8) . . . . ? C7 C6 C20 C21 62.6(7) . . . . ? C1 C6 C20 C21 -113.4(6) . . . . ? C7 C6 C20 C22 -55.4(7) . . . . ? C1 C6 C20 C22 128.6(6) . . . . ? C7 C6 C20 C15 -177.8(6) . . . . ? C1 C6 C20 C15 6.1(8) . . . . ? C18 C19 C23 C10 166.9(5) . . . . ? C14 C19 C23 C10 -15.8(8) . . . . ? C18 C19 C23 C24 41.3(8) . . . . ? C14 C19 C23 C24 -141.5(6) . . . . ? C18 C19 C23 C25 -75.7(7) . . . . ? C14 C19 C23 C25 101.6(6) . . . . ? C11 C10 C23 C19 -167.8(6) . . . . ? C5 C10 C23 C19 18.0(8) . . . . ? C11 C10 C23 C24 -41.9(8) . . . . ? C5 C10 C23 C24 143.9(6) . . . . ? C11 C10 C23 C25 74.2(7) . . . . ? C5 C10 C23 C25 -99.9(7) . . . . ? O4 Li1 O1 C29 78.8(8) . . . . ? O3 Li1 O1 C29 -150.1(6) . . . . ? O2 Li1 O1 C29 -32.6(9) . . . . ? O4 Li1 O1 C26 -90.4(7) . . . . ? O3 Li1 O1 C26 40.7(9) . . . . ? O2 Li1 O1 C26 158.2(6) . . . . ? C29 O1 C26 C27 -9.9(9) . . . . ? Li1 O1 C26 C27 161.0(7) . . . . ? O1 C26 C27 C28 16.7(10) . . . . ? C26 C27 C28 C29 -17.4(11) . . . . ? C26 O1 C29 C28 -0.9(8) . . . . ? Li1 O1 C29 C28 -171.3(7) . . . . ? C27 C28 C29 O1 11.7(10) . . . . ? O4 Li1 O2 C33 106.4(6) . . . . ? O3 Li1 O2 C33 -18.4(8) . . . . ? O1 Li1 O2 C33 -139.3(6) . . . . ? O4 Li1 O2 C30 -45.9(7) . . . . ? O3 Li1 O2 C30 -170.7(5) . . . . ? O1 Li1 O2 C30 68.4(8) . . . . ? C33 O2 C30 C31 -23.8(8) . . . . ? Li1 O2 C30 C31 132.0(7) . . . . ? O2 C30 C31 C32 16.5(9) . . . . ? C30 C31 C32 C33 -3.5(10) . . . . ? C30 O2 C33 C32 22.2(8) . . . . ? Li1 O2 C33 C32 -133.3(7) . . . . ? C31 C32 C33 O2 -11.1(9) . . . . ? O4 Li1 O3 C34 -26.9(9) . . . . ? O1 Li1 O3 C34 -151.9(6) . . . . ? O2 Li1 O3 C34 87.5(7) . . . . ? O4 Li1 O3 C37 140.1(6) . . . . ? O1 Li1 O3 C37 15.1(9) . . . . ? O2 Li1 O3 C37 -105.5(6) . . . . ? C37 O3 C34 C35 38.5(7) . . . . ? Li1 O3 C34 C35 -152.5(6) . . . . ? O3 C34 C35 C36 -35.3(7) . . . . ? C34 C35 C36 C37 19.0(8) . . . . ? C34 O3 C37 C36 -26.7(7) . . . . ? Li1 O3 C37 C36 164.1(6) . . . . ? C35 C36 C37 O3 3.8(8) . . . . ? O3 Li1 O4 C38 54.8(9) . . . . ? O1 Li1 O4 C38 -178.2(6) . . . . ? O2 Li1 O4 C38 -61.3(8) . . . . ? O3 Li1 O4 C41 -127.0(6) . . . . ? O1 Li1 O4 C41 0.0(8) . . . . ? O2 Li1 O4 C41 117.0(6) . . . . ? C41 O4 C38 C39 -26.4(9) . . . . ? Li1 O4 C38 C39 152.1(7) . . . . ? O4 C38 C39 C40 32.5(10) . . . . ? C38 C39 C40 C41 -26.2(9) . . . . ? C38 O4 C41 C40 9.2(8) . . . . ? Li1 O4 C41 C40 -169.3(6) . . . . ? C39 C40 C41 O4 11.0(8) . . . . ? C46 B2 C42 C47 178.6(5) . . . . ? C55 B2 C42 C47 -0.3(8) . . . . ? C46 B2 C42 C43 3.3(8) . . . . ? C55 B2 C42 C43 -175.6(5) . . . . ? C47 C42 C43 C44 -179.9(5) . . . . ? B2 C42 C43 C44 -4.6(8) . . . . ? C47 C42 C43 C50 -2.1(8) . . . . ? B2 C42 C43 C50 173.2(5) . . . . ? C50 C43 C44 C45 -174.8(5) . . . . ? C42 C43 C44 C45 2.9(9) . . . . ? C43 C44 C45 C54 -179.5(5) . . . . ? C43 C44 C45 C46 0.3(8) . . . . ? C44 C45 C46 C51 177.1(5) . . . . ? C54 C45 C46 C51 -3.1(8) . . . . ? C44 C45 C46 B2 -1.5(8) . . . . ? C54 C45 C46 B2 178.3(5) . . . . ? C42 B2 C46 C51 -178.9(5) . . . . ? C55 B2 C46 C51 0.0(8) . . . . ? C42 B2 C46 C45 -0.4(8) . . . . ? C55 B2 C46 C45 178.5(5) . . . . ? C43 C42 C47 C48 1.0(8) . . . . ? B2 C42 C47 C48 -174.1(5) . . . . ? C43 C42 C47 C61 -176.9(5) . . . . ? B2 C42 C47 C61 8.0(8) . . . . ? C42 C47 C48 C49 0.4(8) . . . . ? C61 C47 C48 C49 178.2(5) . . . . ? C47 C48 C49 C50 -0.6(9) . . . . ? C48 C49 C50 C43 -0.5(9) . . . . ? C44 C43 C50 C49 179.5(5) . . . . ? C42 C43 C50 C49 1.8(8) . . . . ? C45 C46 C51 C52 1.9(8) . . . . ? B2 C46 C51 C52 -179.5(5) . . . . ? C45 C46 C51 C64 -175.1(5) . . . . ? B2 C46 C51 C64 3.4(8) . . . . ? C46 C51 C52 C53 1.2(9) . . . . ? C64 C51 C52 C53 178.3(5) . . . . ? C51 C52 C53 C54 -3.3(9) . . . . ? C52 C53 C54 C45 2.0(9) . . . . ? C44 C45 C54 C53 -179.0(5) . . . . ? C46 C45 C54 C53 1.2(8) . . . . ? C42 B2 C55 C60 176.9(5) . . . . ? C46 B2 C55 C60 -2.0(8) . . . . ? C42 B2 C55 C56 -1.3(8) . . . . ? C46 B2 C55 C56 179.9(5) . . . . ? C60 C55 C56 C57 0.8(9) . . . . ? B2 C55 C56 C57 178.9(5) . . . . ? C60 C55 C56 C61 176.8(5) . . . . ? B2 C55 C56 C61 -5.0(8) . . . . ? C55 C56 C57 C58 -2.0(9) . . . . ? C61 C56 C57 C58 -178.1(6) . . . . ? C56 C57 C58 C59 2.2(10) . . . . ? C57 C58 C59 C60 -1.0(10) . . . . ? C58 C59 C60 C55 -0.2(9) . . . . ? C58 C59 C60 C64 -178.6(6) . . . . ? C56 C55 C60 C59 0.3(9) . . . . ? B2 C55 C60 C59 -177.8(6) . . . . ? C56 C55 C60 C64 178.7(5) . . . . ? B2 C55 C60 C64 0.5(8) . . . . ? C48 C47 C61 C62 42.8(7) . . . . ? C42 C47 C61 C62 -139.3(5) . . . . ? C48 C47 C61 C56 168.5(5) . . . . ? C42 C47 C61 C56 -13.7(8) . . . . ? C48 C47 C61 C63 -74.5(7) . . . . ? C42 C47 C61 C63 103.3(6) . . . . ? C57 C56 C61 C62 -45.6(8) . . . . ? C55 C56 C61 C62 138.4(6) . . . . ? C57 C56 C61 C47 -171.8(5) . . . . ? C55 C56 C61 C47 12.2(8) . . . . ? C57 C56 C61 C63 70.7(7) . . . . ? C55 C56 C61 C63 -105.2(6) . . . . ? C59 C60 C64 C66 -57.0(7) . . . . ? C55 C60 C64 C66 124.7(6) . . . . ? C59 C60 C64 C51 -179.0(5) . . . . ? C55 C60 C64 C51 2.6(8) . . . . ? C59 C60 C64 C65 61.4(7) . . . . ? C55 C60 C64 C65 -117.0(6) . . . . ? C52 C51 C64 C60 178.3(5) . . . . ? C46 C51 C64 C60 -4.7(8) . . . . ? C52 C51 C64 C66 55.8(7) . . . . ? C46 C51 C64 C66 -127.2(6) . . . . ? C52 C51 C64 C65 -61.5(7) . . . . ? C46 C51 C64 C65 115.5(6) . . . . ? O8 Li2 O5 C70 -1.8(11) . . . . ? O7 Li2 O5 C70 -119.9(9) . . . . ? O6 Li2 O5 C70 120.1(8) . . . . ? O8 Li2 O5 C67 -168.7(7) . . . . ? O7 Li2 O5 C67 73.2(9) . . . . ? O6 Li2 O5 C67 -46.7(9) . . . . ? C70 O5 C67 C68 22.6(11) . . . . ? Li2 O5 C67 C68 -167.7(7) . . . . ? O5 C67 C68 C69 -24.8(11) . . . . ? C67 C68 C69 C70 17.9(10) . . . . ? C67 O5 C70 C69 -10.4(10) . . . . ? Li2 O5 C70 C69 -178.4(7) . . . . ? C68 C69 C70 O5 -4.6(9) . . . . ? O8 Li2 O6 C74 43.5(8) . . . . ? O7 Li2 O6 C74 162.5(6) . . . . ? O5 Li2 O6 C74 -75.4(7) . . . . ? O8 Li2 O6 C71 -171.2(6) . . . . ? O7 Li2 O6 C71 -52.3(9) . . . . ? O5 Li2 O6 C71 69.9(8) . . . . ? C74 O6 C71 C72 10.7(9) . . . . ? Li2 O6 C71 C72 -136.3(8) . . . . ? O6 C71 C72 C73 -0.8(11) . . . . ? C71 C72 C73 C74 -9.8(13) . . . . ? C72 C73 C74 O6 16.8(12) . . . . ? C71 O6 C74 C73 -17.2(10) . . . . ? Li2 O6 C74 C73 136.2(8) . . . . ? O8 Li2 O7 C78 133.1(7) . . . . ? O6 Li2 O7 C78 9.6(10) . . . . ? O5 Li2 O7 C78 -107.0(8) . . . . ? O8 Li2 O7 C75 -62.1(7) . . . . ? O6 Li2 O7 C75 174.4(5) . . . . ? O5 Li2 O7 C75 57.8(8) . . . . ? C78 O7 C75 C76 19.5(7) . . . . ? Li2 O7 C75 C76 -148.4(6) . . . . ? O7 C75 C76 C77 -36.8(7) . . . . ? C75 C76 C77 C78 39.8(7) . . . . ? C75 O7 C78 C77 5.8(7) . . . . ? Li2 O7 C78 C77 171.6(6) . . . . ? C76 C77 C78 O7 -28.5(7) . . . . ? O7 Li2 O8 C82 -21.6(9) . . . . ? O6 Li2 O8 C82 99.7(8) . . . . ? O5 Li2 O8 C82 -144.1(6) . . . . ? O7 Li2 O8 C79 158.9(6) . . . . ? O6 Li2 O8 C79 -79.9(9) . . . . ? O5 Li2 O8 C79 36.3(10) . . . . ? C82 O8 C79 C80 -36.2(9) . . . . ? Li2 O8 C79 C80 143.4(8) . . . . ? O8 C79 C80 C81 31.1(11) . . . . ? C79 C80 C81 C82 -16.0(11) . . . . ? C79 O8 C82 C81 26.6(8) . . . . ? Li2 O8 C82 C81 -153.1(7) . . . . ? C80 C81 C82 O8 -5.6(10) . . . . ? C87 B3 C83 C88 -178.9(5) . . . . ? C96 B3 C83 C88 1.8(9) . . . . ? C87 B3 C83 C84 -0.2(8) . . . . ? C96 B3 C83 C84 -179.5(5) . . . . ? C88 C83 C84 C91 -1.2(8) . . . . ? B3 C83 C84 C91 -179.9(6) . . . . ? C88 C83 C84 C85 178.2(6) . . . . ? B3 C83 C84 C85 -0.5(8) . . . . ? C91 C84 C85 C86 178.8(6) . . . . ? C83 C84 C85 C86 -0.6(9) . . . . ? C84 C85 C86 C95 -178.1(6) . . . . ? C84 C85 C86 C87 2.3(10) . . . . ? C85 C86 C87 C92 -179.6(6) . . . . ? C95 C86 C87 C92 0.8(9) . . . . ? C85 C86 C87 B3 -2.8(9) . . . . ? C95 C86 C87 B3 177.6(6) . . . . ? C83 B3 C87 C92 178.6(6) . . . . ? C96 B3 C87 C92 -2.0(9) . . . . ? C83 B3 C87 C86 1.8(9) . . . . ? C96 B3 C87 C86 -178.9(5) . . . . ? C84 C83 C88 C89 1.1(9) . . . . ? B3 C83 C88 C89 179.8(6) . . . . ? C84 C83 C88 C102 -176.5(5) . . . . ? B3 C83 C88 C102 2.2(8) . . . . ? C83 C88 C89 C90 -0.5(9) . . . . ? C102 C88 C89 C90 177.2(6) . . . . ? C88 C89 C90 C91 -0.2(10) . . . . ? C89 C90 C91 C84 0.2(10) . . . . ? C85 C84 C91 C90 -178.9(6) . . . . ? C83 C84 C91 C90 0.5(9) . . . . ? C86 C87 C92 C93 -1.7(9) . . . . ? B3 C87 C92 C93 -178.4(6) . . . . ? C86 C87 C92 C105 179.1(5) . . . . ? B3 C87 C92 C105 2.3(9) . . . . ? C87 C92 C93 C94 2.4(10) . . . . ? C105 C92 C93 C94 -178.3(6) . . . . ? C92 C93 C94 C95 -2.5(12) . . . . ? C93 C94 C95 C86 1.6(12) . . . . ? C85 C86 C95 C94 179.7(7) . . . . ? C87 C86 C95 C94 -0.7(10) . . . . ? C83 B3 C96 C97 -2.0(8) . . . . ? C87 B3 C96 C97 178.6(5) . . . . ? C83 B3 C96 C101 -179.9(6) . . . . ? C87 B3 C96 C101 0.7(9) . . . . ? C101 C96 C97 C98 -1.2(9) . . . . ? B3 C96 C97 C98 -179.1(6) . . . . ? C101 C96 C97 C102 176.2(6) . . . . ? B3 C96 C97 C102 -1.7(8) . . . . ? C96 C97 C98 C99 -0.4(10) . . . . ? C102 C97 C98 C99 -177.9(6) . . . . ? C97 C98 C99 C100 0.5(11) . . . . ? C98 C99 C100 C101 1.0(11) . . . . ? C99 C100 C101 C96 -2.5(10) . . . . ? C99 C100 C101 C105 177.6(6) . . . . ? C97 C96 C101 C100 2.6(9) . . . . ? B3 C96 C101 C100 -179.5(5) . . . . ? C97 C96 C101 C105 -177.5(5) . . . . ? B3 C96 C101 C105 0.4(9) . . . . ? C98 C97 C102 C103 -53.4(8) . . . . ? C96 C97 C102 C103 129.2(6) . . . . ? C98 C97 C102 C104 64.2(7) . . . . ? C96 C97 C102 C104 -113.1(6) . . . . ? C98 C97 C102 C88 -177.3(5) . . . . ? C96 C97 C102 C88 5.3(8) . . . . ? C89 C88 C102 C103 53.2(8) . . . . ? C83 C88 C102 C103 -129.1(6) . . . . ? C89 C88 C102 C104 -64.7(7) . . . . ? C83 C88 C102 C104 112.9(6) . . . . ? C89 C88 C102 C97 176.8(6) . . . . ? C83 C88 C102 C97 -5.5(8) . . . . ? C93 C92 C105 C106 -57.8(8) . . . . ? C87 C92 C105 C106 121.5(7) . . . . ? C93 C92 C105 C101 179.5(6) . . . . ? C87 C92 C105 C101 -1.3(9) . . . . ? C93 C92 C105 C107 58.4(8) . . . . ? C87 C92 C105 C107 -122.4(6) . . . . ? C100 C101 C105 C92 179.7(6) . . . . ? C96 C101 C105 C92 -0.1(9) . . . . ? C100 C101 C105 C106 57.4(8) . . . . ? C96 C101 C105 C106 -122.4(6) . . . . ? C100 C101 C105 C107 -59.5(7) . . . . ? C96 C101 C105 C107 120.7(7) . . . . ? O10 Li3 O9 C111 138.6(7) . . . . ? O11 Li3 O9 C111 20.7(9) . . . . ? O12 Li3 O9 C111 -89.4(8) . . . . ? O10 Li3 O9 C108 -23.5(10) . . . . ? O11 Li3 O9 C108 -141.3(6) . . . . ? O12 Li3 O9 C108 108.6(7) . . . . ? C111 O9 C108 C109 17.8(8) . . . . ? Li3 O9 C108 C109 -178.2(7) . . . . ? O9 C108 C109 C110 -2.0(10) . . . . ? C108 C109 C110 C111 -13.6(12) . . . . ? C108 O9 C111 C110 -26.0(9) . . . . ? Li3 O9 C111 C110 169.2(8) . . . . ? C109 C110 C111 O9 24.7(12) . . . . ? O11 Li3 O10 C112 -65.1(8) . . . . ? O12 Li3 O10 C112 49.2(10) . . . . ? O9 Li3 O10 C112 174.4(6) . . . . ? O11 Li3 O10 C115 96.2(8) . . . . ? O12 Li3 O10 C115 -149.6(7) . . . . ? O9 Li3 O10 C115 -24.4(10) . . . . ? C115 O10 C112 C113 8.1(10) . . . . ? Li3 O10 C112 C113 172.3(8) . . . . ? O10 C112 C113 C114 -23.9(12) . . . . ? C112 C113 C114 C115 29.5(13) . . . . ? C112 O10 C115 C114 9.8(9) . . . . ? Li3 O10 C115 C114 -153.6(7) . . . . ? C113 C114 C115 O10 -24.0(11) . . . . ? O10 Li3 O11 C116 131.1(10) . . . . ? O12 Li3 O11 C116 6.1(12) . . . . ? O9 Li3 O11 C116 -105.6(11) . . . . ? O10 Li3 O11 C119 -36.4(10) . . . . ? O12 Li3 O11 C119 -161.4(8) . . . . ? O9 Li3 O11 C119 86.9(10) . . . . ? C119 O11 C116 C117 2.0(14) . . . . ? Li3 O11 C116 C117 -167.0(9) . . . . ? O11 C116 C117 C118 6.5(16) . . . . ? C116 C117 C118 C119 -12.6(17) . . . . ? C117 C118 C119 O11 13.9(16) . . . . ? C116 O11 C119 C118 -10.5(15) . . . . ? Li3 O11 C119 C118 159.7(10) . . . . ? O10 Li3 O12 C123 -42.2(10) . . . . ? O11 Li3 O12 C123 73.3(8) . . . . ? O9 Li3 O12 C123 -171.5(5) . . . . ? O10 Li3 O12 C120 157.7(6) . . . . ? O11 Li3 O12 C120 -86.8(7) . . . . ? O9 Li3 O12 C120 28.4(8) . . . . ? C123 O12 C120 C121 20.0(7) . . . . ? Li3 O12 C120 C121 -176.9(6) . . . . ? O12 C120 C121 C122 -34.4(7) . . . . ? C120 C121 C122 C123 35.7(8) . . . . ? C120 O12 C123 C122 2.9(7) . . . . ? Li3 O12 C123 C122 -159.0(6) . . . . ? C121 C122 C123 O12 -24.4(8) . . . . ? C128 B4 C124 C125 -3.0(8) . . . . ? C137 B4 C124 C125 178.6(5) . . . . ? C128 B4 C124 C129 -179.2(5) . . . . ? C137 B4 C124 C129 2.4(9) . . . . ? C129 C124 C125 C126 -178.5(5) . . . . ? B4 C124 C125 C126 5.4(9) . . . . ? C129 C124 C125 C132 -0.5(9) . . . . ? B4 C124 C125 C132 -176.6(5) . . . . ? C124 C125 C126 C127 -4.6(9) . . . . ? C132 C125 C126 C127 177.5(6) . . . . ? C125 C126 C127 C136 -178.7(6) . . . . ? C125 C126 C127 C128 1.0(9) . . . . ? C126 C127 C128 C133 -179.2(5) . . . . ? C136 C127 C128 C133 0.4(8) . . . . ? C126 C127 C128 B4 1.5(8) . . . . ? C136 C127 C128 B4 -178.8(5) . . . . ? C124 B4 C128 C133 -179.7(5) . . . . ? C137 B4 C128 C133 -1.3(8) . . . . ? C124 B4 C128 C127 -0.5(8) . . . . ? C137 B4 C128 C127 178.0(5) . . . . ? C125 C124 C129 C130 0.4(8) . . . . ? B4 C124 C129 C130 176.5(5) . . . . ? C125 C124 C129 C143 179.4(5) . . . . ? B4 C124 C129 C143 -4.5(8) . . . . ? C124 C129 C130 C131 -0.2(9) . . . . ? C143 C129 C130 C131 -179.3(5) . . . . ? C129 C130 C131 C132 0.2(10) . . . . ? C130 C131 C132 C125 -0.4(10) . . . . ? C126 C125 C132 C131 178.4(6) . . . . ? C124 C125 C132 C131 0.5(9) . . . . ? C127 C128 C133 C134 -1.2(8) . . . . ? B4 C128 C133 C134 178.1(5) . . . . ? C127 C128 C133 C146 176.7(5) . . . . ? B4 C128 C133 C146 -4.0(8) . . . . ? C128 C133 C134 C135 0.4(9) . . . . ? C146 C133 C134 C135 -177.5(5) . . . . ? C133 C134 C135 C136 1.1(10) . . . . ? C134 C135 C136 C127 -1.9(10) . . . . ? C126 C127 C136 C135 -179.3(6) . . . . ? C128 C127 C136 C135 1.1(9) . . . . ? C128 B4 C137 C142 1.5(8) . . . . ? C124 B4 C137 C142 179.9(5) . . . . ? C128 B4 C137 C138 -177.6(5) . . . . ? C124 B4 C137 C138 0.9(8) . . . . ? C142 C137 C138 C139 0.0(8) . . . . ? B4 C137 C138 C139 179.1(5) . . . . ? C142 C137 C138 C143 179.1(5) . . . . ? B4 C137 C138 C143 -1.9(8) . . . . ? C137 C138 C139 C140 0.2(9) . . . . ? C143 C138 C139 C140 -178.9(5) . . . . ? C138 C139 C140 C141 0.3(10) . . . . ? C139 C140 C141 C142 -0.9(9) . . . . ? C138 C137 C142 C141 -0.7(8) . . . . ? B4 C137 C142 C141 -179.7(5) . . . . ? C138 C137 C142 C146 -177.4(5) . . . . ? B4 C137 C142 C146 3.6(8) . . . . ? C140 C141 C142 C137 1.1(9) . . . . ? C140 C141 C142 C146 177.9(5) . . . . ? C130 C129 C143 C145 -55.4(7) . . . . ? C124 C129 C143 C145 125.5(6) . . . . ? C130 C129 C143 C144 63.0(7) . . . . ? C124 C129 C143 C144 -116.0(6) . . . . ? C130 C129 C143 C138 -177.5(5) . . . . ? C124 C129 C143 C138 3.5(8) . . . . ? C139 C138 C143 C129 178.9(5) . . . . ? C137 C138 C143 C129 -0.1(8) . . . . ? C139 C138 C143 C145 56.0(7) . . . . ? C137 C138 C143 C145 -123.0(6) . . . . ? C139 C138 C143 C144 -61.1(7) . . . . ? C137 C138 C143 C144 119.9(6) . . . . ? C134 C133 C146 C147 -50.2(7) . . . . ? C128 C133 C146 C147 131.9(5) . . . . ? C134 C133 C146 C142 -173.5(5) . . . . ? C128 C133 C146 C142 8.6(7) . . . . ? C134 C133 C146 C148 67.7(7) . . . . ? C128 C133 C146 C148 -110.1(6) . . . . ? C137 C142 C146 C147 -132.2(6) . . . . ? C141 C142 C146 C147 51.1(7) . . . . ? C137 C142 C146 C133 -8.4(8) . . . . ? C141 C142 C146 C133 174.8(5) . . . . ? C137 C142 C146 C148 110.0(6) . . . . ? C141 C142 C146 C148 -66.8(7) . . . . ? O16 Li4 O13 C149 172.6(6) . . . . ? O14 Li4 O13 C149 49.1(8) . . . . ? O15 Li4 O13 C149 -63.9(8) . . . . ? O16 Li4 O13 C152 -28.6(9) . . . . ? O14 Li4 O13 C152 -152.1(5) . . . . ? O15 Li4 O13 C152 94.9(7) . . . . ? C152 O13 C149 C150 4.2(9) . . . . ? Li4 O13 C149 C150 166.1(7) . . . . ? O13 C149 C150 C151 -1.6(12) . . . . ? C149 C150 C151 C152 -1.6(12) . . . . ? C149 O13 C152 C151 -5.1(8) . . . . ? Li4 O13 C152 C151 -166.4(6) . . . . ? C150 C151 C152 O13 4.0(9) . . . . ? O16 Li4 O14 C156 -96.2(7) . . . . ? O13 Li4 O14 C156 31.2(9) . . . . ? O15 Li4 O14 C156 149.6(6) . . . . ? O16 Li4 O14 C153 86.5(7) . . . . ? O13 Li4 O14 C153 -146.2(5) . . . . ? O15 Li4 O14 C153 -27.8(7) . . . . ? C156 O14 C153 C154 33.9(7) . . . . ? Li4 O14 C153 C154 -148.2(6) . . . . ? O14 C153 C154 C155 -18.8(8) . . . . ? C153 C154 C155 C156 -2.0(8) . . . . ? C153 O14 C156 C155 -34.8(7) . . . . ? Li4 O14 C156 C155 147.6(6) . . . . ? C154 C155 C156 O14 22.3(8) . . . . ? O16 Li4 O15 C157 -11.9(8) . . . . ? O13 Li4 O15 C157 -139.7(6) . . . . ? O14 Li4 O15 C157 102.9(6) . . . . ? O16 Li4 O15 C160 -170.3(4) . . . . ? O13 Li4 O15 C160 61.9(7) . . . . ? O14 Li4 O15 C160 -55.5(7) . . . . ? C160 O15 C157 C158 -1.6(7) . . . . ? Li4 O15 C157 C158 -161.9(6) . . . . ? O15 C157 C158 C159 23.4(7) . . . . ? C157 C158 C159 C160 -35.2(7) . . . . ? C157 O15 C160 C159 -21.2(7) . . . . ? Li4 O15 C160 C159 141.0(6) . . . . ? C158 C159 C160 O15 34.8(7) . . . . ? O13 Li4 O16 C164 -151.3(5) . . . . ? O14 Li4 O16 C164 -27.3(8) . . . . ? O15 Li4 O16 C164 83.6(6) . . . . ? O13 Li4 O16 C161 64.7(8) . . . . ? O14 Li4 O16 C161 -171.3(5) . . . . ? O15 Li4 O16 C161 -60.5(7) . . . . ? C164 O16 C161 C162 -17.5(7) . . . . ? Li4 O16 C161 C162 129.9(6) . . . . ? O16 C161 C162 C163 34.7(6) . . . . ? C161 C162 C163 C164 -38.7(6) . . . . ? C161 O16 C164 C163 -7.2(7) . . . . ? Li4 O16 C164 C163 -155.3(6) . . . . ? C162 C163 C164 O16 28.9(6) . . . . ? C169 B5 C165 C166 0.1(8) . . . . ? C178 B5 C165 C166 -178.1(5) . . . . ? C169 B5 C165 C170 178.9(5) . . . . ? C178 B5 C165 C170 0.7(8) . . . . ? C170 C165 C166 C167 179.9(5) . . . . ? B5 C165 C166 C167 -1.3(8) . . . . ? C170 C165 C166 C173 -1.2(8) . . . . ? B5 C165 C166 C173 177.6(5) . . . . ? C165 C166 C167 C168 0.3(9) . . . . ? C173 C166 C167 C168 -178.5(5) . . . . ? C166 C167 C168 C177 -178.1(6) . . . . ? C166 C167 C168 C169 2.0(9) . . . . ? C167 C168 C169 C174 179.2(5) . . . . ? C177 C168 C169 C174 -0.7(8) . . . . ? C167 C168 C169 B5 -3.1(8) . . . . ? C177 C168 C169 B5 177.0(5) . . . . ? C165 B5 C169 C174 179.8(5) . . . . ? C178 B5 C169 C174 -2.1(8) . . . . ? C165 B5 C169 C168 2.1(8) . . . . ? C178 B5 C169 C168 -179.8(5) . . . . ? C166 C165 C170 C171 1.0(8) . . . . ? B5 C165 C170 C171 -177.8(5) . . . . ? C166 C165 C170 C184 -176.5(5) . . . . ? B5 C165 C170 C184 4.7(8) . . . . ? C165 C170 C171 C172 -0.6(8) . . . . ? C184 C170 C171 C172 176.9(5) . . . . ? C170 C171 C172 C173 0.5(9) . . . . ? C171 C172 C173 C166 -0.8(10) . . . . ? C167 C166 C173 C172 179.9(6) . . . . ? C165 C166 C173 C172 1.1(9) . . . . ? C168 C169 C174 C175 0.7(8) . . . . ? B5 C169 C174 C175 -176.9(5) . . . . ? C168 C169 C174 C187 -178.6(5) . . . . ? B5 C169 C174 C187 3.8(8) . . . . ? C169 C174 C175 C176 -0.6(9) . . . . ? C187 C174 C175 C176 178.8(5) . . . . ? C174 C175 C176 C177 0.5(9) . . . . ? C175 C176 C177 C168 -0.4(9) . . . . ? C167 C168 C177 C176 -179.4(6) . . . . ? C169 C168 C177 C176 0.5(8) . . . . ? C165 B5 C178 C179 -2.3(8) . . . . ? C169 B5 C178 C179 179.6(5) . . . . ? C165 B5 C178 C183 178.6(5) . . . . ? C169 B5 C178 C183 0.5(8) . . . . ? C183 C178 C179 C180 -0.4(8) . . . . ? B5 C178 C179 C180 -179.6(5) . . . . ? C183 C178 C179 C184 177.5(5) . . . . ? B5 C178 C179 C184 -1.6(8) . . . . ? C178 C179 C180 C181 -0.2(9) . . . . ? C184 C179 C180 C181 -178.2(5) . . . . ? C179 C180 C181 C182 0.0(9) . . . . ? C180 C181 C182 C183 1.0(9) . . . . ? C181 C182 C183 C178 -1.7(9) . . . . ? C181 C182 C183 C187 179.4(5) . . . . ? C179 C178 C183 C182 1.4(8) . . . . ? B5 C178 C183 C182 -179.5(5) . . . . ? C179 C178 C183 C187 -179.7(5) . . . . ? B5 C178 C183 C187 -0.6(8) . . . . ? C171 C170 C184 C185 50.8(7) . . . . ? C165 C170 C184 C185 -131.7(6) . . . . ? C171 C170 C184 C186 -67.8(7) . . . . ? C165 C170 C184 C186 109.7(6) . . . . ? C171 C170 C184 C179 174.3(5) . . . . ? C165 C170 C184 C179 -8.3(8) . . . . ? C180 C179 C184 C185 -51.7(7) . . . . ? C178 C179 C184 C185 130.4(6) . . . . ? C180 C179 C184 C170 -175.5(5) . . . . ? C178 C179 C184 C170 6.7(8) . . . . ? C180 C179 C184 C186 65.9(7) . . . . ? C178 C179 C184 C186 -112.0(6) . . . . ? C175 C174 C187 C189 56.0(7) . . . . ? C169 C174 C187 C189 -124.7(6) . . . . ? C175 C174 C187 C188 -62.5(7) . . . . ? C169 C174 C187 C188 116.9(6) . . . . ? C175 C174 C187 C183 177.0(5) . . . . ? C169 C174 C187 C183 -3.7(7) . . . . ? C182 C183 C187 C174 -179.0(5) . . . . ? C178 C183 C187 C174 2.1(8) . . . . ? C182 C183 C187 C189 -58.0(7) . . . . ? C178 C183 C187 C189 123.1(6) . . . . ? C182 C183 C187 C188 60.5(7) . . . . ? C178 C183 C187 C188 -118.5(6) . . . . ? O20 Li5 O17 C190 116.5(8) . . . . ? O19 Li5 O17 C190 -119.8(7) . . . . ? O18 Li5 O17 C190 -0.5(10) . . . . ? O20 Li5 O17 C193 -81.6(8) . . . . ? O19 Li5 O17 C193 42.2(8) . . . . ? O18 Li5 O17 C193 161.5(6) . . . . ? C193 O17 C190 C191 14.8(8) . . . . ? Li5 O17 C190 C191 178.2(6) . . . . ? O17 C190 C191 C192 5.3(8) . . . . ? C190 C191 C192 C193 -22.7(8) . . . . ? C190 O17 C193 C192 -29.4(8) . . . . ? Li5 O17 C193 C192 164.8(6) . . . . ? C191 C192 C193 O17 32.1(8) . . . . ? O20 Li5 O18 C197 -158.2(7) . . . . ? O19 Li5 O18 C197 78.3(9) . . . . ? O17 Li5 O18 C197 -36.5(10) . . . . ? O20 Li5 O18 C194 22.3(9) . . . . ? O19 Li5 O18 C194 -101.2(7) . . . . ? O17 Li5 O18 C194 144.0(6) . . . . ? C197 O18 C194 C195 -22.6(9) . . . . ? Li5 O18 C194 C195 157.0(7) . . . . ? O18 C194 C195 C196 2.5(10) . . . . ? C194 C195 C196 C197 17.5(12) . . . . ? C194 O18 C197 C196 33.0(9) . . . . ? Li5 O18 C197 C196 -146.5(8) . . . . ? C195 C196 C197 O18 -30.9(11) . . . . ? O20 Li5 O19 C201 -163.8(6) . . . . ? O18 Li5 O19 C201 -45.0(8) . . . . ? O17 Li5 O19 C201 72.7(6) . . . . ? O20 Li5 O19 C198 42.5(10) . . . . ? O18 Li5 O19 C198 161.3(6) . . . . ? O17 Li5 O19 C198 -81.0(7) . . . . ? C201 O19 C198 C199 -4.9(8) . . . . ? Li5 O19 C198 C199 150.0(7) . . . . ? O19 C198 C199 C200 22.4(9) . . . . ? C198 C199 C200 C201 -31.8(10) . . . . ? C198 O19 C201 C200 -14.6(8) . . . . ? Li5 O19 C201 C200 -173.3(7) . . . . ? C199 C200 C201 O19 29.2(9) . . . . ? O19 Li5 O20 C205 -15.7(10) . . . . ? O18 Li5 O20 C205 -137.9(7) . . . . ? O17 Li5 O20 C205 102.9(8) . . . . ? O19 Li5 O20 C202 -171.4(5) . . . . ? O18 Li5 O20 C202 66.4(7) . . . . ? O17 Li5 O20 C202 -52.8(8) . . . . ? C205 O20 C202 C203 -21.1(7) . . . . ? Li5 O20 C202 C203 139.9(6) . . . . ? O20 C202 C203 C204 36.6(7) . . . . ? C202 C203 C204 C205 -38.1(7) . . . . ? C202 O20 C205 C204 -4.1(8) . . . . ? Li5 O20 C205 C204 -161.3(6) . . . . ? C203 C204 C205 O20 26.8(7) . . . . ? C219 B6 C206 C211 2.7(9) . . . . ? C210 B6 C206 C211 178.7(6) . . . . ? C219 B6 C206 C207 -176.9(6) . . . . ? C210 B6 C206 C207 -0.9(9) . . . . ? C211 C206 C207 C208 179.4(7) . . . . ? B6 C206 C207 C208 -1.1(10) . . . . ? C211 C206 C207 C214 -2.4(9) . . . . ? B6 C206 C207 C214 177.2(6) . . . . ? C206 C207 C208 C209 1.0(11) . . . . ? C214 C207 C208 C209 -177.1(7) . . . . ? C207 C208 C209 C218 -178.2(8) . . . . ? C207 C208 C209 C210 1.2(11) . . . . ? C208 C209 C210 C215 178.7(7) . . . . ? C218 C209 C210 C215 -1.9(10) . . . . ? C208 C209 C210 B6 -3.0(9) . . . . ? C218 C209 C210 B6 176.4(6) . . . . ? C206 B6 C210 C215 -178.9(6) . . . . ? C219 B6 C210 C215 -2.9(10) . . . . ? C206 B6 C210 C209 2.8(9) . . . . ? C219 B6 C210 C209 178.8(6) . . . . ? C207 C206 C211 C212 3.1(10) . . . . ? B6 C206 C211 C212 -176.4(7) . . . . ? C207 C206 C211 C225 -171.1(6) . . . . ? B6 C206 C211 C225 9.4(9) . . . . ? C206 C211 C212 C213 -1.3(12) . . . . ? C225 C211 C212 C213 173.0(8) . . . . ? C211 C212 C213 C214 -1.2(15) . . . . ? C212 C213 C214 C207 1.7(14) . . . . ? C208 C207 C214 C213 178.3(8) . . . . ? C206 C207 C214 C213 0.2(10) . . . . ? C209 C210 C215 C216 2.7(10) . . . . ? B6 C210 C215 C216 -175.5(6) . . . . ? C209 C210 C215 C228 -174.8(6) . . . . ? B6 C210 C215 C228 6.9(10) . . . . ? C210 C215 C216 C217 -1.7(11) . . . . ? C228 C215 C216 C217 175.9(7) . . . . ? C215 C216 C217 C218 -0.2(14) . . . . ? C216 C217 C218 C209 1.0(15) . . . . ? C208 C209 C218 C217 179.4(8) . . . . ? C210 C209 C218 C217 0.0(12) . . . . ? C206 B6 C219 C220 -4.0(9) . . . . ? C210 B6 C219 C220 -179.8(6) . . . . ? C206 B6 C219 C224 173.4(6) . . . . ? C210 B6 C219 C224 -2.4(9) . . . . ? C224 C219 C220 C221 0.2(9) . . . . ? B6 C219 C220 C221 177.6(6) . . . . ? C224 C219 C220 C225 175.1(6) . . . . ? B6 C219 C220 C225 -7.5(10) . . . . ? C219 C220 C221 C222 -1.6(10) . . . . ? C225 C220 C221 C222 -176.4(7) . . . . ? C220 C221 C222 C223 1.7(13) . . . . ? C221 C222 C223 C224 -0.2(15) . . . . ? C222 C223 C224 C219 -1.4(12) . . . . ? C222 C223 C224 C228 178.9(8) . . . . ? C220 C219 C224 C223 1.3(10) . . . . ? B6 C219 C224 C223 -176.1(7) . . . . ? C220 C219 C224 C228 -179.0(6) . . . . ? B6 C219 C224 C228 3.6(9) . . . . ? C219 C220 C225 C226 145.0(7) . . . . ? C221 C220 C225 C226 -40.4(10) . . . . ? C219 C220 C225 C227 -97.8(8) . . . . ? C221 C220 C225 C227 76.7(8) . . . . ? C219 C220 C225 C211 18.7(10) . . . . ? C221 C220 C225 C211 -166.8(6) . . . . ? C212 C211 C225 C220 165.8(7) . . . . ? C206 C211 C225 C220 -19.8(9) . . . . ? C212 C211 C225 C226 41.7(10) . . . . ? C206 C211 C225 C226 -143.8(7) . . . . ? C212 C211 C225 C227 -75.7(9) . . . . ? C206 C211 C225 C227 98.7(8) . . . . ? C210 C215 C228 C224 -5.4(10) . . . . ? C216 C215 C228 C224 177.0(7) . . . . ? C210 C215 C228 C230 -129.3(8) . . . . ? C216 C215 C228 C230 53.1(10) . . . . ? C210 C215 C228 C229 112.2(8) . . . . ? C216 C215 C228 C229 -65.3(9) . . . . ? C223 C224 C228 C215 179.7(7) . . . . ? C219 C224 C228 C215 0.1(10) . . . . ? C223 C224 C228 C230 -53.0(9) . . . . ? C219 C224 C228 C230 127.3(7) . . . . ? C223 C224 C228 C229 58.9(9) . . . . ? C219 C224 C228 C229 -120.8(7) . . . . ? O23 Li6 O21 C231 150.7(7) . . . . ? O22 Li6 O21 C231 30.2(9) . . . . ? O24 Li6 O21 C231 -82.9(9) . . . . ? O23 Li6 O21 C234 -18.7(9) . . . . ? O22 Li6 O21 C234 -139.2(6) . . . . ? O24 Li6 O21 C234 107.7(8) . . . . ? C234 O21 C231 C232 -18.9(10) . . . . ? Li6 O21 C231 C232 170.3(7) . . . . ? O21 C231 C232 C233 23.1(12) . . . . ? C231 C232 C233 C234 -18.4(12) . . . . ? C231 O21 C234 C233 7.4(10) . . . . ? Li6 O21 C234 C233 178.3(7) . . . . ? C232 C233 C234 O21 6.9(11) . . . . ? O23 Li6 O22 C238 144.9(6) . . . . ? O21 Li6 O22 C238 -96.3(7) . . . . ? O24 Li6 O22 C238 24.3(9) . . . . ? O23 Li6 O22 C235 -48.6(9) . . . . ? O21 Li6 O22 C235 70.3(7) . . . . ? O24 Li6 O22 C235 -169.2(5) . . . . ? C238 O22 C235 C236 3.4(7) . . . . ? Li6 O22 C235 C236 -165.0(6) . . . . ? O22 C235 C236 C237 -26.4(7) . . . . ? C235 C236 C237 C238 38.0(6) . . . . ? C235 O22 C238 C237 20.9(6) . . . . ? Li6 O22 C238 C237 -171.0(6) . . . . ? C236 C237 C238 O22 -36.3(6) . . . . ? O21 Li6 O23 C239 93.3(8) . . . . ? O22 Li6 O23 C239 -151.0(7) . . . . ? O24 Li6 O23 C239 -34.9(11) . . . . ? O21 Li6 O23 C242 -66.1(9) . . . . ? O22 Li6 O23 C242 49.6(10) . . . . ? O24 Li6 O23 C242 165.7(7) . . . . ? C242 O23 C239 C240 10.1(10) . . . . ? Li6 O23 C239 C240 -152.7(7) . . . . ? O23 C239 C240 C241 -27.5(12) . . . . ? C239 C240 C241 C242 33.6(13) . . . . ? C240 C241 C242 O23 -27.8(13) . . . . ? C239 O23 C242 C241 9.4(11) . . . . ? Li6 O23 C242 C241 171.8(8) . . . . ? O23 Li6 O24 C243 152.3(7) . . . . ? O21 Li6 O24 C243 26.8(10) . . . . ? O22 Li6 O24 C243 -86.7(9) . . . . ? O23 Li6 O24 C246 -25.8(10) . . . . ? O21 Li6 O24 C246 -151.3(6) . . . . ? O22 Li6 O24 C246 95.3(7) . . . . ? C246 O24 C243 C244 -31.1(8) . . . . ? Li6 O24 C243 C244 150.6(7) . . . . ? O24 C243 C244 C245 36.4(8) . . . . ? C243 C244 C245 C246 -27.3(9) . . . . ? C243 O24 C246 C245 14.5(10) . . . . ? Li6 O24 C246 C245 -167.1(7) . . . . ? C244 C245 C246 O24 9.2(10) . . . . ? _diffrn_measured_fraction_theta_max 0.946 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.946 _refine_diff_density_max 0.726 _refine_diff_density_min -0.697 _refine_diff_density_rms 0.072 #------------------------------------------------------------------------------ # TEXT _publ_section_references ; Sheldrick, G.M. (1997). SHELXL97. Program for the refinement of crystal structures. Univ. of Goettingen, Germany. ; #===END