# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Robert Davies' _publ_contact_author_email R.DAVIES@IMPERIAL.AC.UK loop_ _publ_author_name 'Robert Davies' 'Stefan Hornauer' 'Andrew J. P. White' _publ_section_title ;Models for the Reactive States of Homocuprates: Syntheses, Structures and Reactivities of [Cu2Li2Mes4] and [Cu3LiMes4] ; data_Compound_5 _database_code_depnum_ccdc_archive 'CCDC 619872' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H44 Cu2 Li2' _chemical_formula_weight 617.67 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' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.3359(7) _cell_length_b 8.6156(5) _cell_length_c 14.4588(7) _cell_angle_alpha 90.00 _cell_angle_beta 106.459(5) _cell_angle_gamma 90.00 _cell_volume 1593.19(15) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.8608 _cell_measurement_theta_max 32.6851 _exptl_crystal_description plates _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.288 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 648 _exptl_absorpt_coefficient_mu 1.357 _exptl_absorpt_correction_type 'numeric analytical' _exptl_absorpt_correction_T_min 0.81333 _exptl_absorpt_correction_T_max 0.92551 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OD Xcalibur 3' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 15.9863 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16796 _diffrn_reflns_av_R_equivalents 0.0276 _diffrn_reflns_av_sigmaI/netI 0.0421 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.91 _diffrn_reflns_theta_max 32.67 _reflns_number_total 5507 _reflns_number_gt 3405 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0666P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5507 _refine_ls_number_parameters 187 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0772 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.1193 _refine_ls_wR_factor_gt 0.1060 _refine_ls_goodness_of_fit_ref 0.951 _refine_ls_restrained_S_all 0.951 _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 Cu Cu 0.454210(18) 0.33722(3) 0.096014(17) 0.03590(10) Uani 1 1 d . . . Li Li 0.3362(3) 0.5820(4) 0.0226(3) 0.0440(8) Uani 1 1 d . . . C1 C 0.57851(15) 0.2711(2) 0.06450(14) 0.0363(4) Uani 1 1 d . . . C2 C 0.57228(15) 0.1953(2) -0.02380(16) 0.0391(4) Uani 1 1 d . . . C3 C 0.66267(16) 0.1540(2) -0.05021(17) 0.0408(4) Uani 1 1 d . . . H3A H 0.6557 0.1036 -0.1101 0.049 Uiso 1 1 calc R . . C4 C 0.76239(16) 0.1861(2) 0.01038(16) 0.0409(5) Uani 1 1 d . . . C5 C 0.77010(16) 0.2588(2) 0.09701(16) 0.0440(5) Uani 1 1 d . . . H5A H 0.8373 0.2812 0.1391 0.053 Uiso 1 1 calc R . . C6 C 0.68084(16) 0.3006(2) 0.12456(15) 0.0413(4) Uani 1 1 d . . . C7 C 0.46742(17) 0.1595(2) -0.09327(18) 0.0470(5) Uani 1 1 d . . . H7A H 0.4224 0.1109 -0.0584 0.070 Uiso 1 1 calc R . . H7B H 0.4766 0.0883 -0.1431 0.070 Uiso 1 1 calc R . . H7C H 0.4350 0.2558 -0.1235 0.070 Uiso 1 1 calc R . . C8 C 0.85846(18) 0.1452(3) -0.02078(19) 0.0524(6) Uani 1 1 d . . . H8A H 0.8802 0.0389 -0.0006 0.079 Uiso 1 1 calc R . . H8B H 0.9152 0.2172 0.0092 0.079 Uiso 1 1 calc R . . H8C H 0.8420 0.1530 -0.0911 0.079 Uiso 1 1 calc R . . C9 C 0.6953(2) 0.3821(4) 0.22029(17) 0.0632(7) Uani 1 1 d . . . H9A H 0.6714 0.3142 0.2641 0.095 Uiso 1 1 calc R . . H9B H 0.6545 0.4784 0.2101 0.095 Uiso 1 1 calc R . . H9C H 0.7695 0.4066 0.2486 0.095 Uiso 1 1 calc R . . C11 C 0.32820(14) 0.4074(2) 0.12441(13) 0.0337(4) Uani 1 1 d . . . C12 C 0.33095(15) 0.5043(2) 0.20441(14) 0.0385(4) Uani 1 1 d . . . C13 C 0.24069(16) 0.5525(3) 0.22543(15) 0.0435(5) Uani 1 1 d . . . H13A H 0.2462 0.6176 0.2797 0.052 Uiso 1 1 calc R . . C14 C 0.14210(16) 0.5076(3) 0.16873(15) 0.0430(5) Uani 1 1 d . . . C15 C 0.13705(15) 0.4126(2) 0.09012(14) 0.0393(4) Uani 1 1 d . . . H15A H 0.0706 0.3797 0.0508 0.047 Uiso 1 1 calc R . . C16 C 0.22683(15) 0.3642(2) 0.06727(14) 0.0354(4) Uani 1 1 d . . . C17 C 0.43501(17) 0.5587(3) 0.26978(17) 0.0503(5) Uani 1 1 d . . . H17A H 0.4233 0.6427 0.3112 0.075 Uiso 1 1 calc R . . H17B H 0.4789 0.5965 0.2305 0.075 Uiso 1 1 calc R . . H17C H 0.4701 0.4719 0.3099 0.075 Uiso 1 1 calc R . . C18 C 0.04432(18) 0.5637(3) 0.19105(18) 0.0571(6) Uani 1 1 d . . . H18A H 0.0069 0.6359 0.1407 0.086 Uiso 1 1 calc R . . H18B H 0.0633 0.6168 0.2536 0.086 Uiso 1 1 calc R . . H18C H -0.0008 0.4749 0.1934 0.086 Uiso 1 1 calc R . . C19 C 0.21533(17) 0.2645(2) -0.02139(16) 0.0475(5) Uani 1 1 d . . . H19A H 0.1421 0.2332 -0.0475 0.071 Uiso 1 1 calc R . . H19B H 0.2593 0.1718 -0.0038 0.071 Uiso 1 1 calc R . . H19C H 0.2372 0.3238 -0.0702 0.071 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 Cu 0.03448(14) 0.03789(15) 0.03368(15) 0.00535(10) 0.00695(10) 0.00057(9) Li 0.0463(19) 0.0392(17) 0.0438(19) 0.0116(15) 0.0084(16) -0.0006(15) C1 0.0357(9) 0.0343(9) 0.0370(10) 0.0100(8) 0.0071(8) 0.0014(8) C2 0.0338(10) 0.0360(9) 0.0446(12) 0.0032(8) 0.0066(8) -0.0025(8) C3 0.0404(11) 0.0358(10) 0.0458(12) -0.0005(8) 0.0119(9) -0.0012(8) C4 0.0357(10) 0.0421(10) 0.0446(12) 0.0104(9) 0.0106(9) 0.0030(8) C5 0.0329(10) 0.0492(12) 0.0444(12) 0.0134(10) 0.0019(8) 0.0004(9) C6 0.0391(10) 0.0482(11) 0.0321(10) 0.0106(8) 0.0029(8) 0.0034(9) C7 0.0356(11) 0.0526(12) 0.0507(13) -0.0090(10) 0.0090(9) -0.0043(9) C8 0.0386(11) 0.0600(14) 0.0591(15) 0.0061(11) 0.0144(11) 0.0030(10) C9 0.0486(14) 0.0971(19) 0.0360(12) -0.0011(13) -0.0008(10) 0.0051(13) C11 0.0360(9) 0.0326(9) 0.0310(9) 0.0062(7) 0.0069(7) -0.0031(7) C12 0.0379(10) 0.0446(10) 0.0308(9) 0.0028(8) 0.0062(8) -0.0039(8) C13 0.0440(11) 0.0537(12) 0.0315(10) -0.0017(9) 0.0088(9) -0.0005(9) C14 0.0385(11) 0.0549(12) 0.0364(10) 0.0089(9) 0.0121(8) 0.0002(9) C15 0.0356(10) 0.0411(10) 0.0377(11) 0.0077(8) 0.0049(8) -0.0030(8) C16 0.0362(10) 0.0363(9) 0.0308(9) 0.0054(7) 0.0046(8) -0.0026(7) C17 0.0399(11) 0.0663(14) 0.0426(12) -0.0094(11) 0.0083(9) -0.0082(10) C18 0.0427(12) 0.0826(17) 0.0482(13) 0.0074(12) 0.0162(10) 0.0077(12) C19 0.0436(11) 0.0439(11) 0.0501(13) -0.0109(10) 0.0052(10) -0.0050(9) _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 Cu C1 1.9255(19) . ? Cu C11 1.9364(19) . ? Cu Li 2.666(3) . ? Li C11 2.129(4) . ? Li C2 2.271(4) 3_665 ? Li C1 2.300(4) 3_665 ? Li C6 2.308(4) 3_665 ? Li C3 2.309(4) 3_665 ? Li C5 2.343(4) 3_665 ? Li C4 2.365(4) 3_665 ? Li C16 2.569(4) . ? Li C12 2.733(4) . ? C1 C2 1.416(3) . ? C1 C6 1.417(3) . ? C1 Li 2.300(4) 3_665 ? C2 C3 1.409(3) . ? C2 C7 1.505(3) . ? C2 Li 2.271(4) 3_665 ? C3 C4 1.397(3) . ? C3 Li 2.309(4) 3_665 ? C4 C5 1.378(3) . ? C4 C8 1.515(3) . ? C4 Li 2.365(4) 3_665 ? C5 C6 1.405(3) . ? C5 Li 2.343(4) 3_665 ? C6 C9 1.515(3) . ? C6 Li 2.308(4) 3_665 ? C11 C12 1.419(3) . ? C11 C16 1.420(3) . ? C12 C13 1.386(3) . ? C12 C17 1.515(3) . ? C13 C14 1.393(3) . ? C14 C15 1.387(3) . ? C14 C18 1.509(3) . ? C15 C16 1.393(3) . ? C16 C19 1.515(3) . ? 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 Cu C11 178.34(7) . . ? C1 Cu Li 126.18(9) . . ? C11 Cu Li 52.23(9) . . ? C11 Li C2 136.35(19) . 3_665 ? C11 Li C1 153.7(2) . 3_665 ? C2 Li C1 36.07(9) 3_665 3_665 ? C11 Li C6 159.4(2) . 3_665 ? C2 Li C6 63.22(12) 3_665 3_665 ? C1 Li C6 35.83(9) 3_665 3_665 ? C11 Li C3 125.13(19) . 3_665 ? C2 Li C3 35.83(9) 3_665 3_665 ? C1 Li C3 64.72(12) 3_665 3_665 ? C6 Li C3 73.85(13) 3_665 3_665 ? C11 Li C5 141.77(19) . 3_665 ? C2 Li C5 73.90(12) 3_665 3_665 ? C1 Li C5 64.14(11) 3_665 3_665 ? C6 Li C5 35.15(9) 3_665 3_665 ? C3 Li C5 61.58(12) 3_665 3_665 ? C11 Li C4 127.03(18) . 3_665 ? C2 Li C4 63.56(11) 3_665 3_665 ? C1 Li C4 76.00(12) 3_665 3_665 ? C6 Li C4 62.62(11) 3_665 3_665 ? C3 Li C4 34.77(9) 3_665 3_665 ? C5 Li C4 34.03(9) 3_665 3_665 ? C11 Li C16 33.54(8) . . ? C2 Li C16 163.15(19) 3_665 . ? C1 Li C16 160.65(19) 3_665 . ? C6 Li C16 129.60(17) 3_665 . ? C3 Li C16 130.71(17) 3_665 . ? C5 Li C16 110.19(15) 3_665 . ? C4 Li C16 110.16(15) 3_665 . ? C11 Li Cu 45.97(8) . . ? C2 Li Cu 114.21(15) 3_665 . ? C1 Li Cu 109.00(15) 3_665 . ? C6 Li Cu 127.37(16) 3_665 . ? C3 Li Cu 137.42(17) 3_665 . ? C5 Li Cu 157.30(18) 3_665 . ? C4 Li Cu 168.66(18) 3_665 . ? C16 Li Cu 68.60(9) . . ? C11 Li C12 30.86(8) . . ? C2 Li C12 111.06(16) 3_665 . ? C1 Li C12 144.35(17) 3_665 . ? C6 Li C12 166.25(18) 3_665 . ? C3 Li C12 94.32(14) 3_665 . ? C5 Li C12 132.69(17) 3_665 . ? C4 Li C12 103.66(15) 3_665 . ? C16 Li C12 53.70(9) . . ? Cu Li C12 66.18(9) . . ? C2 C1 C6 115.81(18) . . ? C2 C1 Cu 121.02(14) . . ? C6 C1 Cu 123.10(16) . . ? C2 C1 Li 70.86(14) . 3_665 ? C6 C1 Li 72.38(14) . 3_665 ? Cu C1 Li 124.00(13) . 3_665 ? C3 C2 C1 121.65(19) . . ? C3 C2 C7 118.2(2) . . ? C1 C2 C7 120.19(18) . . ? C3 C2 Li 73.52(14) . 3_665 ? C1 C2 Li 73.06(14) . 3_665 ? C7 C2 Li 125.04(17) . 3_665 ? C4 C3 C2 121.0(2) . . ? C4 C3 Li 74.81(15) . 3_665 ? C2 C3 Li 70.65(14) . 3_665 ? C5 C4 C3 118.19(19) . . ? C5 C4 C8 121.6(2) . . ? C3 C4 C8 120.1(2) . . ? C5 C4 Li 72.13(15) . 3_665 ? C3 C4 Li 70.42(14) . 3_665 ? C8 C4 Li 127.28(16) . 3_665 ? C4 C5 C6 121.55(19) . . ? C4 C5 Li 73.83(15) . 3_665 ? C6 C5 Li 71.04(14) . 3_665 ? C5 C6 C1 121.8(2) . . ? C5 C6 C9 118.60(19) . . ? C1 C6 C9 119.62(19) . . ? C5 C6 Li 73.81(15) . 3_665 ? C1 C6 Li 71.79(14) . 3_665 ? C9 C6 Li 126.35(19) . 3_665 ? C12 C11 C16 115.41(17) . . ? C12 C11 Cu 122.22(14) . . ? C16 C11 Cu 122.36(14) . . ? C12 C11 Li 98.82(16) . . ? C16 C11 Li 90.50(15) . . ? Cu C11 Li 81.80(12) . . ? C13 C12 C11 122.11(19) . . ? C13 C12 C17 118.01(18) . . ? C11 C12 C17 119.88(18) . . ? C13 C12 Li 113.47(16) . . ? C11 C12 Li 50.32(12) . . ? C17 C12 Li 104.83(15) . . ? C12 C13 C14 121.4(2) . . ? C15 C14 C13 117.71(19) . . ? C15 C14 C18 121.3(2) . . ? C13 C14 C18 120.9(2) . . ? C14 C15 C16 121.71(19) . . ? C15 C16 C11 121.62(18) . . ? C15 C16 C19 118.87(18) . . ? C11 C16 C19 119.51(18) . . ? C15 C16 Li 115.38(15) . . ? C11 C16 Li 55.95(12) . . ? C19 C16 Li 97.47(15) . . ? _diffrn_measured_fraction_theta_max 0.943 _diffrn_reflns_theta_full 32.67 _diffrn_measured_fraction_theta_full 0.943 _refine_diff_density_max 0.928 _refine_diff_density_min -0.367 _refine_diff_density_rms 0.070 #===END data_Compound_6 _database_code_depnum_ccdc_archive 'CCDC 619873' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H51 Cu3 Li' _chemical_formula_weight 717.36 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c 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 17.3561(18) _cell_length_b 28.142(2) _cell_length_c 15.7048(11) _cell_angle_alpha 90.00 _cell_angle_beta 111.095(8) _cell_angle_gamma 90.00 _cell_volume 7156.6(10) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9180 _cell_measurement_theta_min 2.7245 _cell_measurement_theta_max 70.9494 _exptl_crystal_description needles _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.332 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3000 _exptl_absorpt_coefficient_mu 2.231 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.87708 _exptl_absorpt_correction_T_max 1.06869 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 1.54248 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OD Xcalibur PX Ultra' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 8.2556 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 174296 _diffrn_reflns_av_R_equivalents 0.2991 _diffrn_reflns_av_sigmaI/netI 0.2202 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_max 71.65 _reflns_number_total 13781 _reflns_number_gt 4347 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0160P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000014(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 13781 _refine_ls_number_parameters 800 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1490 _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_ref 0.0580 _refine_ls_wR_factor_gt 0.0501 _refine_ls_goodness_of_fit_ref 0.593 _refine_ls_restrained_S_all 0.593 _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 Cu1 Cu 0.11098(3) 0.92335(2) 0.93161(4) 0.04834(19) Uani 1 1 d . . . Cu2 Cu 0.33003(3) 0.90279(2) 1.03033(4) 0.0518(2) Uani 1 1 d . . . Cu3 Cu 0.20539(3) 0.85579(2) 0.97458(4) 0.05042(19) Uani 1 1 d . . . Li Li 0.2580(4) 1.0263(2) 0.9963(5) 0.050(2) Uani 1 1 d . . . C1 C 0.0812(2) 0.85402(15) 0.9167(3) 0.0443(12) Uani 1 1 d . . . C2 C 0.0407(2) 0.83683(16) 0.9733(3) 0.0508(13) Uani 1 1 d . . . C3 C -0.0151(2) 0.79790(15) 0.9450(3) 0.0535(14) Uani 1 1 d . . . H3A H -0.0430 0.7871 0.9835 0.064 Uiso 1 1 calc R . . C4 C -0.0292(3) 0.77594(16) 0.8640(4) 0.0616(15) Uani 1 1 d . . . C5 C 0.0082(2) 0.79335(15) 0.8047(3) 0.0587(14) Uani 1 1 d . . . H5A H -0.0033 0.7792 0.7465 0.070 Uiso 1 1 calc R . . C6 C 0.0640(2) 0.83279(15) 0.8326(3) 0.0492(13) Uani 1 1 d . . . C7 C 0.0572(2) 0.85731(13) 1.0675(3) 0.0604(14) Uani 1 1 d . . . H7A H 0.1135 0.8700 1.0920 0.091 Uiso 1 1 calc R . . H7B H 0.0511 0.8323 1.1080 0.091 Uiso 1 1 calc R . . H7C H 0.0177 0.8829 1.0634 0.091 Uiso 1 1 calc R . . C8 C -0.0845(2) 0.73148(14) 0.8356(3) 0.0975(19) Uani 1 1 d . . . H8A H -0.0502 0.7029 0.8532 0.146 Uiso 1 1 calc R . . H8B H -0.1137 0.7316 0.7693 0.146 Uiso 1 1 calc R . . H8C H -0.1248 0.7317 0.8661 0.146 Uiso 1 1 calc R . . C9 C 0.1017(2) 0.84898(13) 0.7641(2) 0.0581(14) Uani 1 1 d . . . H9A H 0.0610 0.8675 0.7158 0.087 Uiso 1 1 calc R . . H9B H 0.1182 0.8212 0.7371 0.087 Uiso 1 1 calc R . . H9C H 0.1503 0.8687 0.7949 0.087 Uiso 1 1 calc R . . C11 C 0.1248(2) 0.99221(14) 0.9341(3) 0.0447(12) Uani 1 1 d . . . C12 C 0.1412(2) 1.01392(16) 0.8611(3) 0.0440(12) Uani 1 1 d . . . C13 C 0.1584(2) 1.06252(16) 0.8622(3) 0.0489(13) Uani 1 1 d . . . H13B H 0.1772 1.0763 0.8143 0.059 Uiso 1 1 calc R . . C14 C 0.1579(2) 1.09096(16) 0.9351(3) 0.0521(14) Uani 1 1 d . . . C15 C 0.1407(2) 1.07011(16) 1.0051(3) 0.0532(14) Uani 1 1 d . . . H15B H 0.1484 1.0893 1.0611 0.064 Uiso 1 1 calc R . . C16 C 0.1248(2) 1.02080(17) 1.0070(3) 0.0461(13) Uani 1 1 d . . . C17 C 0.1407(2) 0.98494(14) 0.7801(2) 0.0610(14) Uani 1 1 d . . . H17A H 0.0838 0.9756 0.7439 0.091 Uiso 1 1 calc R . . H17B H 0.1745 0.9564 0.8014 0.091 Uiso 1 1 calc R . . H17C H 0.1632 1.0040 0.7422 0.091 Uiso 1 1 calc R . . C18 C 0.1750(2) 1.14436(14) 0.9331(3) 0.0767(16) Uani 1 1 d . . . H18A H 0.1290 1.1623 0.9396 0.115 Uiso 1 1 calc R . . H18B H 0.1806 1.1525 0.8750 0.115 Uiso 1 1 calc R . . H18C H 0.2262 1.1523 0.9835 0.115 Uiso 1 1 calc R . . C19 C 0.1073(2) 1.00128(14) 1.0871(3) 0.0600(14) Uani 1 1 d . . . H19A H 0.0562 1.0153 1.0887 0.090 Uiso 1 1 calc R . . H19B H 0.1532 1.0091 1.1435 0.090 Uiso 1 1 calc R . . H19C H 0.1013 0.9667 1.0813 0.090 Uiso 1 1 calc R . . C21 C 0.3211(2) 0.83151(15) 1.0295(3) 0.0435(12) Uani 1 1 d . . . C22 C 0.3367(2) 0.81017(16) 1.1131(3) 0.0501(13) Uani 1 1 d . . . C23 C 0.3893(2) 0.76981(15) 1.1416(3) 0.0569(14) Uani 1 1 d . . . H23B H 0.3978 0.7553 1.1989 0.068 Uiso 1 1 calc R . . C24 C 0.4272(2) 0.75214(16) 1.0861(3) 0.0527(14) Uani 1 1 d . . . C25 C 0.4121(2) 0.77260(15) 1.0015(3) 0.0579(14) Uani 1 1 d . . . H25B H 0.4380 0.7601 0.9624 0.070 Uiso 1 1 calc R . . C26 C 0.3592(2) 0.81131(15) 0.9731(3) 0.0461(12) Uani 1 1 d . . . C27 C 0.2978(2) 0.82778(15) 1.1800(3) 0.0672(15) Uani 1 1 d . . . H27A H 0.2862 0.8619 1.1706 0.101 Uiso 1 1 calc R . . H27B H 0.3360 0.8223 1.2426 0.101 Uiso 1 1 calc R . . H27C H 0.2462 0.8106 1.1699 0.101 Uiso 1 1 calc R . . C28 C 0.4864(2) 0.70933(14) 1.1168(3) 0.0754(16) Uani 1 1 d . . . H28A H 0.5000 0.7038 1.1822 0.113 Uiso 1 1 calc R . . H28B H 0.5371 0.7160 1.1051 0.113 Uiso 1 1 calc R . . H28C H 0.4597 0.6810 1.0826 0.113 Uiso 1 1 calc R . . C29 C 0.3456(2) 0.83100(14) 0.8789(3) 0.0611(14) Uani 1 1 d . . . H29A H 0.3985 0.8328 0.8700 0.092 Uiso 1 1 calc R . . H29B H 0.3215 0.8629 0.8733 0.092 Uiso 1 1 calc R . . H29C H 0.3079 0.8101 0.8326 0.092 Uiso 1 1 calc R . . C31 C 0.3596(2) 0.96925(14) 1.0464(3) 0.0417(12) Uani 1 1 d . . . C32 C 0.3798(2) 0.99652(17) 0.9819(3) 0.0483(13) Uani 1 1 d . . . C33 C 0.3969(2) 1.04488(17) 0.9968(3) 0.0515(13) Uani 1 1 d . . . H33B H 0.4011 1.0643 0.9453 0.062 Uiso 1 1 calc R . . C34 C 0.3947(2) 1.06825(16) 1.0721(4) 0.0560(14) Uani 1 1 d . . . C35 C 0.3753(2) 1.04159(17) 1.1373(3) 0.0567(14) Uani 1 1 d . . . H35B H 0.3661 1.0582 1.1891 0.068 Uiso 1 1 calc R . . C36 C 0.3570(2) 0.99313(18) 1.1228(3) 0.0505(13) Uani 1 1 d . . . C37 C 0.3820(2) 0.97494(14) 0.8967(3) 0.0574(14) Uani 1 1 d . . . H37A H 0.3294 0.9809 0.8468 0.086 Uiso 1 1 calc R . . H37B H 0.3908 0.9406 0.9053 0.086 Uiso 1 1 calc R . . H37C H 0.4272 0.9890 0.8817 0.086 Uiso 1 1 calc R . . C38 C 0.4152(2) 1.12019(14) 1.0900(3) 0.0797(17) Uani 1 1 d . . . H38A H 0.4410 1.1319 1.0479 0.119 Uiso 1 1 calc R . . H38B H 0.4535 1.1243 1.1530 0.119 Uiso 1 1 calc R . . H38C H 0.3645 1.1381 1.0809 0.119 Uiso 1 1 calc R . . C39 C 0.3338(2) 0.96640(14) 1.1951(3) 0.0671(15) Uani 1 1 d . . . H39A H 0.2817 0.9494 1.1656 0.101 Uiso 1 1 calc R . . H39B H 0.3275 0.9891 1.2394 0.101 Uiso 1 1 calc R . . H39C H 0.3775 0.9436 1.2265 0.101 Uiso 1 1 calc R . . Cu1' Cu 0.25367(3) 0.50675(2) 1.11105(4) 0.04550(18) Uani 1 1 d . . . Cu2' Cu 0.23759(3) 0.50478(2) 0.87633(4) 0.04607(18) Uani 1 1 d . . . Cu3' Cu 0.26719(3) 0.44914(2) 1.00224(5) 0.04687(18) Uani 1 1 d . . . Li' Li 0.2056(4) 0.6185(3) 0.9782(6) 0.055(2) Uani 1 1 d . . . C1' C 0.2936(2) 0.43976(14) 1.1368(3) 0.0425(12) Uani 1 1 d . . . C2' C 0.3783(2) 0.43752(15) 1.1908(3) 0.0482(13) Uani 1 1 d . . . C3' C 0.4087(3) 0.40362(16) 1.2591(3) 0.0582(14) Uani 1 1 d . . . H3'A H 0.4657 0.4038 1.2963 0.070 Uiso 1 1 calc R . . C4' C 0.3578(3) 0.37007(17) 1.2735(3) 0.0629(15) Uani 1 1 d . . . C5' C 0.2729(3) 0.37139(15) 1.2219(3) 0.0557(14) Uani 1 1 d . . . H5'A H 0.2368 0.3488 1.2327 0.067 Uiso 1 1 calc R . . C6' C 0.2417(2) 0.40604(15) 1.1546(3) 0.0463(12) Uani 1 1 d . . . C7' C 0.4398(2) 0.47197(14) 1.1747(3) 0.0657(15) Uani 1 1 d . . . H7'1 H 0.4686 0.4897 1.2309 0.098 Uiso 1 1 calc R . . H7'2 H 0.4101 0.4942 1.1259 0.098 Uiso 1 1 calc R . . H7'3 H 0.4800 0.4541 1.1568 0.098 Uiso 1 1 calc R . . C8' C 0.3914(3) 0.33087(16) 1.3455(3) 0.103(2) Uani 1 1 d . . . H8'1 H 0.4013 0.3020 1.3161 0.155 Uiso 1 1 calc R . . H8'2 H 0.3509 0.3241 1.3742 0.155 Uiso 1 1 calc R . . H8'3 H 0.4433 0.3415 1.3920 0.155 Uiso 1 1 calc R . . C9' C 0.1486(2) 0.40655(13) 1.1005(3) 0.0590(14) Uani 1 1 d . . . H9'1 H 0.1217 0.3820 1.1244 0.088 Uiso 1 1 calc R . . H9'2 H 0.1384 0.4002 1.0360 0.088 Uiso 1 1 calc R . . H9'3 H 0.1260 0.4377 1.1066 0.088 Uiso 1 1 calc R . . C11' C 0.2199(2) 0.57255(14) 1.1053(3) 0.0374(11) Uani 1 1 d . . . C12' C 0.1366(2) 0.58412(14) 1.0641(3) 0.0399(12) Uani 1 1 d . . . C13' C 0.1111(2) 0.63275(15) 1.0509(3) 0.0480(12) Uani 1 1 d . . . H13A H 0.0524 0.6405 1.0132 0.058 Uiso 1 1 calc R . . C14' C 0.1683(3) 0.66901(15) 1.0795(3) 0.0512(13) Uani 1 1 d . . . C15' C 0.2501(3) 0.65710(15) 1.1233(3) 0.0498(13) Uani 1 1 d . . . H15A H 0.2929 0.6826 1.1362 0.060 Uiso 1 1 calc R . . C16' C 0.2758(2) 0.60948(16) 1.1371(3) 0.0487(13) Uani 1 1 d . . . C17' C 0.0694(2) 0.54750(13) 1.0288(2) 0.0605(14) Uani 1 1 d . . . H17D H 0.0807 0.5273 0.9838 0.091 Uiso 1 1 calc R . . H17E H 0.0161 0.5635 0.9999 0.091 Uiso 1 1 calc R . . H17F H 0.0675 0.5279 1.0795 0.091 Uiso 1 1 calc R . . C18' C 0.1407(2) 0.72110(13) 1.0655(3) 0.0759(16) Uani 1 1 d . . . H18D H 0.1893 0.7417 1.0811 0.114 Uiso 1 1 calc R . . H18E H 0.1096 0.7287 1.1049 0.114 Uiso 1 1 calc R . . H18F H 0.1055 0.7261 1.0015 0.114 Uiso 1 1 calc R . . C19' C 0.3674(2) 0.59975(13) 1.1840(2) 0.0523(13) Uani 1 1 d . . . H19D H 0.3758 0.5778 1.2350 0.078 Uiso 1 1 calc R . . H19E H 0.3964 0.6296 1.2070 0.078 Uiso 1 1 calc R . . H19F H 0.3891 0.5855 1.1403 0.078 Uiso 1 1 calc R . . C21' C 0.2540(2) 0.43437(13) 0.8732(3) 0.0437(12) Uani 1 1 d . . . C22' C 0.3285(2) 0.41911(15) 0.8659(3) 0.0452(12) Uani 1 1 d . . . C23' C 0.3296(2) 0.38091(16) 0.8108(3) 0.0561(14) Uani 1 1 d . . . H23A H 0.3812 0.3703 0.8097 0.067 Uiso 1 1 calc R . . C24' C 0.2584(3) 0.35775(16) 0.7573(3) 0.0624(14) Uani 1 1 d . . . C25' C 0.1838(3) 0.37442(16) 0.7619(3) 0.0574(14) Uani 1 1 d . . . H25A H 0.1337 0.3599 0.7243 0.069 Uiso 1 1 calc R . . C26' C 0.1801(2) 0.41102(15) 0.8186(3) 0.0471(13) Uani 1 1 d . . . C27' C 0.40975(19) 0.44233(13) 0.9209(2) 0.0581(14) Uani 1 1 d . . . H27D H 0.4316 0.4280 0.9818 0.087 Uiso 1 1 calc R . . H27E H 0.4012 0.4764 0.9264 0.087 Uiso 1 1 calc R . . H27F H 0.4492 0.4376 0.8900 0.087 Uiso 1 1 calc R . . C28' C 0.2621(3) 0.31535(15) 0.6993(3) 0.0902(19) Uani 1 1 d . . . H28D H 0.3092 0.3189 0.6793 0.135 Uiso 1 1 calc R . . H28E H 0.2109 0.3136 0.6458 0.135 Uiso 1 1 calc R . . H28F H 0.2687 0.2862 0.7353 0.135 Uiso 1 1 calc R . . C29' C 0.0973(2) 0.42483(13) 0.8218(2) 0.0558(13) Uani 1 1 d . . . H29D H 0.0597 0.4331 0.7603 0.084 Uiso 1 1 calc R . . H29E H 0.1039 0.4522 0.8623 0.084 Uiso 1 1 calc R . . H29F H 0.0743 0.3981 0.8449 0.084 Uiso 1 1 calc R . . C31' C 0.2227(2) 0.57253(14) 0.8609(3) 0.0390(11) Uani 1 1 d . . . C32' C 0.1444(2) 0.59418(15) 0.8198(3) 0.0420(12) Uani 1 1 d . . . C33' C 0.1361(2) 0.64396(15) 0.8174(3) 0.0454(12) Uani 1 1 d . . . H33A H 0.0795 0.6580 0.7987 0.054 Uiso 1 1 calc R . . C34' C 0.2050(3) 0.67422(15) 0.8546(3) 0.0472(13) Uani 1 1 d . . . C35' C 0.2817(2) 0.65243(14) 0.8931(3) 0.0444(12) Uani 1 1 d . . . H35A H 0.3312 0.6724 0.9256 0.053 Uiso 1 1 calc R . . C36' C 0.2899(2) 0.60315(15) 0.8950(3) 0.0421(12) Uani 1 1 d . . . C37' C 0.0682(2) 0.56483(13) 0.7808(2) 0.0564(13) Uani 1 1 d . . . H37D H 0.0242 0.5785 0.7985 0.085 Uiso 1 1 calc R . . H37E H 0.0797 0.5323 0.8043 0.085 Uiso 1 1 calc R . . H37F H 0.0507 0.5644 0.7142 0.085 Uiso 1 1 calc R . . C38' C 0.1949(2) 0.72763(13) 0.8497(3) 0.0717(16) Uani 1 1 d . . . H38D H 0.2345 0.7420 0.9050 0.108 Uiso 1 1 calc R . . H38E H 0.1386 0.7359 0.8449 0.108 Uiso 1 1 calc R . . H38F H 0.2049 0.7397 0.7961 0.108 Uiso 1 1 calc R . . C39' C 0.37669(19) 0.58295(13) 0.9395(2) 0.0532(14) Uani 1 1 d . . . H39D H 0.3756 0.5566 0.9799 0.080 Uiso 1 1 calc R . . H39E H 0.4138 0.6079 0.9751 0.080 Uiso 1 1 calc R . . H39F H 0.3964 0.5714 0.8921 0.080 Uiso 1 1 calc R . . C41 C 0.4904(3) 0.32545(19) 1.1379(4) 0.140(3) Uani 1 1 d . . . H41A H 0.5090 0.3586 1.1444 0.210 Uiso 1 1 calc R . . H41B H 0.5274 0.3061 1.1175 0.210 Uiso 1 1 calc R . . H41C H 0.4910 0.3136 1.1968 0.210 Uiso 1 1 calc R . . C42 C 0.4057(3) 0.3226(2) 1.0700(4) 0.108(2) Uani 1 1 d . . . H42A H 0.4051 0.3351 1.0109 0.130 Uiso 1 1 calc R . . H42B H 0.3687 0.3427 1.0902 0.130 Uiso 1 1 calc R . . C43 C 0.3742(3) 0.27311(19) 1.0573(5) 0.141(3) Uani 1 1 d . . . H43A H 0.3707 0.2610 1.1149 0.169 Uiso 1 1 calc R . . H43B H 0.4121 0.2523 1.0398 0.169 Uiso 1 1 calc R . . C44 C 0.2870(3) 0.2728(2) 0.9806(4) 0.126(3) Uani 1 1 d . . . H44A H 0.2919 0.2878 0.9257 0.151 Uiso 1 1 calc R . . H44B H 0.2708 0.2393 0.9651 0.151 Uiso 1 1 calc R . . C45 C 0.2217(3) 0.2957(2) 0.9985(4) 0.128(3) Uani 1 1 d . . . H45A H 0.2348 0.3300 1.0063 0.153 Uiso 1 1 calc R . . H45B H 0.2217 0.2837 1.0578 0.153 Uiso 1 1 calc R . . C46 C 0.1358(3) 0.29087(17) 0.9305(3) 0.108(2) Uani 1 1 d . . . H46A H 0.0976 0.3085 0.9520 0.163 Uiso 1 1 calc R . . H46B H 0.1202 0.2572 0.9234 0.163 Uiso 1 1 calc R . . H46C H 0.1334 0.3038 0.8716 0.163 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 Cu1 0.0433(4) 0.0507(4) 0.0532(5) 0.0009(4) 0.0201(3) 0.0023(3) Cu2 0.0431(4) 0.0577(5) 0.0532(5) -0.0010(4) 0.0158(3) 0.0027(3) Cu3 0.0410(4) 0.0550(5) 0.0547(5) 0.0015(4) 0.0166(3) 0.0049(3) Li 0.036(4) 0.068(5) 0.045(5) 0.003(5) 0.012(4) 0.005(4) C1 0.040(2) 0.048(3) 0.046(3) 0.005(3) 0.017(2) 0.009(2) C2 0.041(3) 0.059(3) 0.049(4) 0.003(3) 0.014(3) 0.011(2) C3 0.051(3) 0.052(3) 0.063(4) 0.013(3) 0.028(3) 0.005(2) C4 0.052(3) 0.054(4) 0.082(5) -0.003(3) 0.028(3) -0.005(2) C5 0.052(3) 0.058(4) 0.059(4) -0.005(3) 0.012(3) 0.009(3) C6 0.042(3) 0.048(3) 0.058(4) 0.005(3) 0.017(3) 0.008(2) C7 0.058(3) 0.066(4) 0.060(4) 0.004(3) 0.025(3) 0.002(3) C8 0.091(4) 0.066(4) 0.140(6) -0.023(4) 0.048(4) -0.032(3) C9 0.059(3) 0.068(4) 0.050(4) 0.001(3) 0.023(3) 0.005(2) C11 0.027(2) 0.043(3) 0.062(4) 0.000(3) 0.014(2) 0.006(2) C12 0.032(2) 0.050(3) 0.045(3) -0.003(3) 0.008(2) 0.000(2) C13 0.032(2) 0.059(4) 0.054(4) 0.009(3) 0.013(2) 0.002(2) C14 0.036(2) 0.053(4) 0.064(4) 0.000(3) 0.015(3) 0.006(2) C15 0.035(2) 0.058(4) 0.065(4) -0.016(3) 0.016(3) 0.003(2) C16 0.036(2) 0.055(4) 0.048(4) 0.001(3) 0.016(2) 0.005(2) C17 0.063(3) 0.071(4) 0.048(4) -0.001(3) 0.019(3) -0.008(3) C18 0.085(4) 0.057(4) 0.100(5) -0.008(3) 0.047(3) -0.007(3) C19 0.058(3) 0.068(4) 0.059(4) -0.010(3) 0.027(3) -0.002(3) C21 0.036(2) 0.056(3) 0.040(3) 0.003(3) 0.016(2) -0.001(2) C22 0.050(3) 0.054(3) 0.050(4) -0.003(3) 0.023(3) 0.009(2) C23 0.047(3) 0.063(4) 0.057(4) 0.008(3) 0.015(3) -0.005(2) C24 0.037(3) 0.053(3) 0.063(4) -0.001(3) 0.012(3) 0.001(2) C25 0.038(3) 0.060(4) 0.078(4) -0.009(3) 0.023(3) 0.005(2) C26 0.044(3) 0.053(3) 0.043(3) 0.004(3) 0.017(3) -0.007(2) C27 0.076(3) 0.085(4) 0.046(4) 0.009(3) 0.028(3) 0.014(3) C28 0.053(3) 0.067(4) 0.096(4) 0.000(3) 0.014(3) 0.014(3) C29 0.055(3) 0.063(3) 0.065(4) 0.000(3) 0.021(3) 0.008(2) C31 0.037(2) 0.047(3) 0.041(3) -0.003(3) 0.015(2) 0.002(2) C32 0.031(2) 0.057(4) 0.053(4) -0.004(3) 0.010(2) 0.003(2) C33 0.046(3) 0.064(4) 0.047(4) 0.004(3) 0.019(2) 0.002(3) C34 0.030(2) 0.050(4) 0.078(4) -0.003(3) 0.007(3) 0.003(2) C35 0.043(3) 0.062(4) 0.061(4) -0.014(3) 0.015(3) 0.001(3) C36 0.031(2) 0.072(4) 0.045(4) 0.005(3) 0.010(2) 0.000(3) C37 0.058(3) 0.070(4) 0.051(4) 0.003(3) 0.028(3) 0.007(2) C38 0.070(3) 0.062(4) 0.098(5) -0.015(3) 0.018(3) -0.004(3) C39 0.054(3) 0.093(4) 0.048(4) -0.008(3) 0.010(3) 0.002(3) Cu1' 0.0387(3) 0.0468(4) 0.0495(5) 0.0027(4) 0.0140(3) 0.0012(3) Cu2' 0.0398(3) 0.0456(4) 0.0503(5) 0.0003(4) 0.0132(3) 0.0012(3) Cu3' 0.0413(4) 0.0484(4) 0.0487(5) 0.0010(4) 0.0135(3) 0.0004(3) Li' 0.056(5) 0.065(6) 0.048(6) -0.013(5) 0.024(4) -0.016(4) C1' 0.042(2) 0.039(3) 0.047(3) 0.001(2) 0.016(2) 0.004(2) C2' 0.044(3) 0.050(3) 0.050(3) 0.002(3) 0.016(2) 0.010(2) C3' 0.057(3) 0.068(4) 0.052(4) 0.000(3) 0.022(3) 0.019(3) C4' 0.085(4) 0.062(4) 0.043(4) 0.005(3) 0.025(3) 0.034(3) C5' 0.074(3) 0.044(3) 0.060(4) 0.000(3) 0.037(3) 0.007(3) C6' 0.051(3) 0.042(3) 0.048(3) 0.000(3) 0.020(2) 0.007(2) C7' 0.038(3) 0.091(4) 0.064(4) -0.008(3) 0.013(3) 0.009(2) C8' 0.119(5) 0.106(5) 0.083(5) 0.041(4) 0.035(4) 0.058(4) C9' 0.052(3) 0.049(3) 0.076(4) 0.002(3) 0.023(3) -0.004(2) C11' 0.037(2) 0.042(3) 0.035(3) -0.001(2) 0.015(2) -0.006(2) C12' 0.046(3) 0.037(3) 0.043(3) -0.005(2) 0.023(2) -0.005(2) C13' 0.048(3) 0.058(3) 0.042(3) 0.010(3) 0.021(2) 0.013(2) C14' 0.080(3) 0.042(3) 0.037(3) 0.002(3) 0.027(3) 0.009(3) C15' 0.064(3) 0.050(3) 0.040(3) -0.008(3) 0.024(3) -0.016(3) C16' 0.048(3) 0.058(3) 0.042(3) 0.009(3) 0.019(2) 0.003(3) C17' 0.044(3) 0.065(4) 0.065(4) 0.006(3) 0.011(2) 0.004(2) C18' 0.114(4) 0.042(3) 0.080(4) 0.011(3) 0.045(3) 0.022(3) C19' 0.056(3) 0.050(3) 0.045(3) -0.004(3) 0.010(2) -0.012(2) C21' 0.046(3) 0.040(3) 0.044(3) 0.010(2) 0.016(2) 0.010(2) C22' 0.056(3) 0.039(3) 0.040(3) 0.010(3) 0.016(2) 0.009(2) C23' 0.049(3) 0.059(4) 0.062(4) 0.016(3) 0.023(3) 0.015(3) C24' 0.092(4) 0.035(3) 0.062(4) -0.002(3) 0.030(3) -0.006(3) C25' 0.054(3) 0.067(4) 0.048(4) -0.001(3) 0.014(3) -0.007(3) C26' 0.048(3) 0.043(3) 0.049(4) 0.000(3) 0.017(3) -0.006(2) C27' 0.033(2) 0.064(3) 0.069(4) 0.009(3) 0.009(2) 0.005(2) C28' 0.112(4) 0.064(4) 0.102(5) -0.023(4) 0.047(4) -0.012(3) C29' 0.049(3) 0.060(3) 0.058(4) -0.008(3) 0.018(3) -0.011(2) C31' 0.041(2) 0.036(3) 0.044(3) 0.001(2) 0.020(2) 0.000(2) C32' 0.041(2) 0.058(3) 0.029(3) 0.004(3) 0.015(2) 0.001(2) C33' 0.039(2) 0.055(3) 0.040(3) 0.012(3) 0.012(2) 0.011(2) C34' 0.061(3) 0.047(3) 0.042(3) 0.004(3) 0.028(3) 0.006(3) C35' 0.052(3) 0.042(3) 0.042(3) -0.002(2) 0.021(2) -0.002(2) C36' 0.040(2) 0.050(3) 0.035(3) 0.004(3) 0.012(2) 0.006(2) C37' 0.044(3) 0.072(4) 0.049(3) -0.005(3) 0.011(2) -0.004(2) C38' 0.080(3) 0.044(3) 0.090(5) 0.011(3) 0.031(3) 0.003(3) C39' 0.040(2) 0.062(4) 0.057(4) -0.006(3) 0.017(2) -0.004(2) C41 0.081(5) 0.164(7) 0.182(8) 0.004(6) 0.056(5) 0.022(4) C42 0.112(5) 0.126(6) 0.091(6) -0.017(5) 0.041(5) 0.032(5) C43 0.113(5) 0.074(5) 0.270(10) 0.031(6) 0.111(6) -0.003(4) C44 0.114(5) 0.112(6) 0.179(8) -0.006(5) 0.086(6) -0.010(5) C45 0.102(5) 0.156(7) 0.121(7) -0.007(5) 0.035(5) 0.008(5) C46 0.094(4) 0.122(5) 0.083(5) 0.013(4) 0.001(4) -0.032(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 Cu1 C11 1.951(4) . ? Cu1 C1 2.011(4) . ? Cu1 Cu3 2.4413(8) . ? Cu2 C31 1.932(4) . ? Cu2 C21 2.012(4) . ? Cu2 Cu3 2.4149(8) . ? Cu3 C21 1.999(4) . ? Cu3 C1 2.016(4) . ? Li C31 2.304(7) . ? Li C36 2.304(8) . ? Li C32 2.359(7) . ? Li C11 2.365(7) . ? Li C12 2.376(8) . ? Li C16 2.383(7) . ? Li C13 2.417(8) . ? Li C15 2.426(7) . ? Li C35 2.447(8) . ? Li C14 2.460(8) . ? Li C33 2.464(7) . ? Li C34 2.531(8) . ? C1 C6 1.381(5) . ? C1 C2 1.403(5) . ? C2 C3 1.424(5) . ? C2 C7 1.515(5) . ? C3 C4 1.355(5) . ? C4 C5 1.402(5) . ? C4 C8 1.542(5) . ? C5 C6 1.434(5) . ? C6 C9 1.517(5) . ? C11 C16 1.400(5) . ? C11 C12 1.416(5) . ? C12 C13 1.399(5) . ? C12 C17 1.508(5) . ? C13 C14 1.399(5) . ? C14 C15 1.371(5) . ? C14 C18 1.534(5) . ? C15 C16 1.418(5) . ? C16 C19 1.499(5) . ? C21 C22 1.379(5) . ? C21 C26 1.401(5) . ? C22 C23 1.425(5) . ? C22 C27 1.521(5) . ? C23 C24 1.361(5) . ? C24 C25 1.384(5) . ? C24 C28 1.544(5) . ? C25 C26 1.391(5) . ? C26 C29 1.516(5) . ? C31 C36 1.391(5) . ? C31 C32 1.411(5) . ? C32 C33 1.394(5) . ? C32 C37 1.483(5) . ? C33 C34 1.365(5) . ? C34 C35 1.405(6) . ? C34 C38 1.507(5) . ? C35 C36 1.400(6) . ? C36 C39 1.531(5) . ? Cu1' C11' 1.934(4) . ? Cu1' C1' 1.999(4) . ? Cu1' Cu3' 2.4273(9) . ? Cu2' C31' 1.928(4) . ? Cu2' C21' 2.005(4) . ? Cu2' Cu3' 2.4279(8) . ? Cu3' C21' 2.000(4) . ? Cu3' C1' 2.011(4) . ? Li' C12' 2.314(8) . ? Li' C11' 2.315(9) . ? Li' C36' 2.327(8) . ? Li' C13' 2.346(8) . ? Li' C31' 2.355(8) . ? Li' C16' 2.364(9) . ? Li' C15' 2.388(8) . ? Li' C35' 2.390(8) . ? Li' C14' 2.391(8) . ? Li' C32' 2.426(9) . ? Li' C33' 2.480(9) . ? Li' C34' 2.493(9) . ? C1' C6' 1.404(5) . ? C1' C2' 1.409(5) . ? C2' C3' 1.390(5) . ? C2' C7' 1.529(5) . ? C3' C4' 1.366(6) . ? C4' C5' 1.404(5) . ? C4' C8' 1.536(5) . ? C5' C6' 1.396(5) . ? C6' C9' 1.533(4) . ? C11' C16' 1.387(5) . ? C11' C12' 1.393(5) . ? C12' C13' 1.430(5) . ? C12' C17' 1.505(4) . ? C13' C14' 1.381(5) . ? C14' C15' 1.378(5) . ? C14' C18' 1.533(5) . ? C15' C16' 1.405(5) . ? C16' C19' 1.516(4) . ? C21' C22' 1.405(5) . ? C21' C26' 1.421(5) . ? C22' C23' 1.385(5) . ? C22' C27' 1.512(5) . ? C23' C24' 1.382(5) . ? C24' C25' 1.403(5) . ? C24' C28' 1.517(5) . ? C25' C26' 1.379(5) . ? C26' C29' 1.508(4) . ? C31' C36' 1.394(5) . ? C31' C32' 1.415(5) . ? C32' C33' 1.407(5) . ? C32' C37' 1.491(4) . ? C33' C34' 1.411(5) . ? C34' C35' 1.391(5) . ? C34' C38' 1.512(5) . ? C35' C36' 1.393(5) . ? C36' C39' 1.524(4) . ? C41 C42 1.475(6) . ? C42 C43 1.483(6) . ? C43 C44 1.558(7) . ? C44 C45 1.416(6) . ? C45 C46 1.495(5) . ? 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 C11 Cu1 C1 172.19(16) . . ? C11 Cu1 Cu3 134.63(10) . . ? C1 Cu1 Cu3 52.79(10) . . ? C31 Cu2 C21 169.26(16) . . ? C31 Cu2 Cu3 137.64(11) . . ? C21 Cu2 Cu3 52.75(10) . . ? C21 Cu3 C1 158.60(16) . . ? C21 Cu3 Cu2 53.21(11) . . ? C1 Cu3 Cu2 148.19(12) . . ? C21 Cu3 Cu1 148.82(12) . . ? C1 Cu3 Cu1 52.57(12) . . ? Cu2 Cu3 Cu1 95.64(3) . . ? C31 Li C36 35.13(17) . . ? C31 Li C32 35.21(16) . . ? C36 Li C32 61.5(2) . . ? C31 Li C11 111.9(3) . . ? C36 Li C11 120.4(3) . . ? C32 Li C11 126.3(3) . . ? C31 Li C12 120.3(3) . . ? C36 Li C12 147.4(4) . . ? C32 Li C12 111.6(3) . . ? C11 Li C12 34.75(16) . . ? C31 Li C16 125.0(3) . . ? C36 Li C16 110.7(3) . . ? C32 Li C16 155.4(4) . . ? C11 Li C16 34.29(16) . . ? C12 Li C16 61.1(2) . . ? C31 Li C13 144.2(4) . . ? C36 Li C13 177.8(4) . . ? C32 Li C13 116.8(4) . . ? C11 Li C13 61.6(2) . . ? C12 Li C13 33.92(16) . . ? C16 Li C13 71.4(2) . . ? C31 Li C15 152.8(4) . . ? C36 Li C15 122.5(4) . . ? C32 Li C15 170.1(4) . . ? C11 Li C15 60.9(2) . . ? C12 Li C15 70.2(2) . . ? C16 Li C15 34.27(15) . . ? C13 Li C15 58.9(2) . . ? C31 Li C35 61.9(2) . . ? C36 Li C35 34.12(17) . . ? C32 Li C35 70.5(2) . . ? C11 Li C35 144.8(4) . . ? C12 Li C35 177.7(4) . . ? C16 Li C35 117.4(4) . . ? C13 Li C35 144.6(4) . . ? C15 Li C35 107.5(3) . . ? C31 Li C14 174.3(4) . . ? C36 Li C14 147.0(4) . . ? C32 Li C14 139.1(4) . . ? C11 Li C14 72.0(2) . . ? C12 Li C14 60.2(2) . . ? C16 Li C14 60.6(2) . . ? C13 Li C14 33.33(16) . . ? C15 Li C14 32.59(15) . . ? C35 Li C14 117.7(3) . . ? C31 Li C33 61.3(2) . . ? C36 Li C33 70.1(2) . . ? C32 Li C33 33.52(15) . . ? C11 Li C33 153.7(4) . . ? C12 Li C33 123.5(4) . . ? C16 Li C33 170.6(4) . . ? C13 Li C33 107.7(3) . . ? C15 Li C33 137.1(3) . . ? C35 Li C33 57.7(2) . . ? C14 Li C33 113.4(3) . . ? C31 Li C34 72.0(2) . . ? C36 Li C34 60.2(2) . . ? C32 Li C34 59.3(2) . . ? C11 Li C34 174.2(4) . . ? C12 Li C34 147.4(4) . . ? C16 Li C34 140.1(4) . . ? C13 Li C34 117.9(3) . . ? C15 Li C34 113.6(3) . . ? C35 Li C34 32.73(16) . . ? C14 Li C34 104.4(3) . . ? C33 Li C34 31.69(15) . . ? C6 C1 C2 118.2(4) . . ? C6 C1 Cu1 119.3(3) . . ? C2 C1 Cu1 115.3(3) . . ? C6 C1 Cu3 105.6(3) . . ? C2 C1 Cu3 114.9(3) . . ? Cu1 C1 Cu3 74.64(14) . . ? C1 C2 C3 120.4(4) . . ? C1 C2 C7 121.7(4) . . ? C3 C2 C7 117.8(4) . . ? C4 C3 C2 121.2(4) . . ? C3 C4 C5 119.6(5) . . ? C3 C4 C8 121.7(5) . . ? C5 C4 C8 118.7(5) . . ? C4 C5 C6 119.4(4) . . ? C1 C6 C5 121.1(4) . . ? C1 C6 C9 123.3(4) . . ? C5 C6 C9 115.6(4) . . ? C16 C11 C12 118.3(4) . . ? C16 C11 Cu1 123.4(4) . . ? C12 C11 Cu1 118.1(4) . . ? C16 C11 Li 73.5(3) . . ? C12 C11 Li 73.0(3) . . ? Cu1 C11 Li 120.4(2) . . ? C13 C12 C11 121.1(4) . . ? C13 C12 C17 118.4(4) . . ? C11 C12 C17 120.5(4) . . ? C13 C12 Li 74.7(3) . . ? C11 C12 Li 72.2(3) . . ? C17 C12 Li 125.3(3) . . ? C12 C13 C14 120.4(4) . . ? C12 C13 Li 71.4(3) . . ? C14 C13 Li 75.0(3) . . ? C15 C14 C13 118.6(4) . . ? C15 C14 C18 122.3(5) . . ? C13 C14 C18 119.1(5) . . ? C15 C14 Li 72.4(3) . . ? C13 C14 Li 71.7(3) . . ? C18 C14 Li 128.2(3) . . ? C14 C15 C16 122.4(5) . . ? C14 C15 Li 75.1(3) . . ? C16 C15 Li 71.2(3) . . ? C11 C16 C15 119.2(4) . . ? C11 C16 C19 122.4(4) . . ? C15 C16 C19 118.4(4) . . ? C11 C16 Li 72.2(3) . . ? C15 C16 Li 74.5(3) . . ? C19 C16 Li 125.2(3) . . ? C22 C21 C26 116.7(4) . . ? C22 C21 Cu3 112.4(3) . . ? C26 C21 Cu3 119.7(3) . . ? C22 C21 Cu2 116.1(3) . . ? C26 C21 Cu2 110.9(3) . . ? Cu3 C21 Cu2 74.04(14) . . ? C21 C22 C23 122.0(4) . . ? C21 C22 C27 122.1(4) . . ? C23 C22 C27 115.9(4) . . ? C24 C23 C22 119.5(4) . . ? C23 C24 C25 119.6(4) . . ? C23 C24 C28 120.4(5) . . ? C25 C24 C28 120.0(4) . . ? C24 C25 C26 120.6(4) . . ? C25 C26 C21 121.5(4) . . ? C25 C26 C29 116.9(4) . . ? C21 C26 C29 121.6(4) . . ? C36 C31 C32 116.8(4) . . ? C36 C31 Cu2 119.4(4) . . ? C32 C31 Cu2 123.8(4) . . ? C36 C31 Li 72.5(3) . . ? C32 C31 Li 74.5(3) . . ? Cu2 C31 Li 119.7(2) . . ? C33 C32 C31 120.2(4) . . ? C33 C32 C37 118.5(5) . . ? C31 C32 C37 121.2(4) . . ? C33 C32 Li 77.4(3) . . ? C31 C32 Li 70.2(3) . . ? C37 C32 Li 123.1(3) . . ? C34 C33 C32 123.0(5) . . ? C34 C33 Li 76.9(3) . . ? C32 C33 Li 69.1(3) . . ? C33 C34 C35 117.6(4) . . ? C33 C34 C38 123.5(5) . . ? C35 C34 C38 118.9(5) . . ? C33 C34 Li 71.4(3) . . ? C35 C34 Li 70.3(3) . . ? C38 C34 Li 131.2(3) . . ? C36 C35 C34 120.1(5) . . ? C36 C35 Li 67.4(3) . . ? C34 C35 Li 76.9(3) . . ? C31 C36 C35 122.3(4) . . ? C31 C36 C39 120.1(5) . . ? C35 C36 C39 117.6(5) . . ? C31 C36 Li 72.4(3) . . ? C35 C36 Li 78.5(3) . . ? C39 C36 Li 121.7(3) . . ? C11' Cu1' C1' 171.64(17) . . ? C11' Cu1' Cu3' 135.29(12) . . ? C1' Cu1' Cu3' 52.98(12) . . ? C31' Cu2' C21' 171.21(17) . . ? C31' Cu2' Cu3' 136.02(12) . . ? C21' Cu2' Cu3' 52.60(12) . . ? C21' Cu3' C1' 159.53(15) . . ? C21' Cu3' Cu1' 147.94(11) . . ? C1' Cu3' Cu1' 52.53(11) . . ? C21' Cu3' Cu2' 52.78(11) . . ? C1' Cu3' Cu2' 147.30(11) . . ? Cu1' Cu3' Cu2' 95.56(3) . . ? C12' Li' C11' 35.04(16) . . ? C12' Li' C36' 144.3(4) . . ? C11' Li' C36' 119.1(3) . . ? C12' Li' C13' 35.75(16) . . ? C11' Li' C13' 63.4(2) . . ? C36' Li' C13' 175.2(4) . . ? C12' Li' C31' 117.7(3) . . ? C11' Li' C31' 111.3(3) . . ? C36' Li' C31' 34.63(16) . . ? C13' Li' C31' 141.4(3) . . ? C12' Li' C16' 61.2(2) . . ? C11' Li' C16' 34.46(17) . . ? C36' Li' C16' 112.5(3) . . ? C13' Li' C16' 71.9(3) . . ? C31' Li' C16' 127.2(4) . . ? C12' Li' C15' 72.0(3) . . ? C11' Li' C15' 62.2(2) . . ? C36' Li' C15' 124.6(3) . . ? C13' Li' C15' 60.0(2) . . ? C31' Li' C15' 155.2(4) . . ? C16' Li' C15' 34.38(17) . . ? C12' Li' C35' 177.8(4) . . ? C11' Li' C35' 142.7(4) . . ? C36' Li' C35' 34.33(16) . . ? C13' Li' C35' 145.8(4) . . ? C31' Li' C35' 62.1(2) . . ? C16' Li' C35' 117.0(3) . . ? C15' Li' C35' 107.3(3) . . ? C12' Li' C14' 62.6(2) . . ? C11' Li' C14' 74.3(3) . . ? C36' Li' C14' 149.3(4) . . ? C13' Li' C14' 33.88(16) . . ? C31' Li' C14' 171.0(4) . . ? C16' Li' C14' 61.4(2) . . ? C15' Li' C14' 33.51(16) . . ? C35' Li' C14' 118.1(3) . . ? C12' Li' C32' 110.7(3) . . ? C11' Li' C32' 126.8(3) . . ? C36' Li' C32' 60.2(2) . . ? C13' Li' C32' 115.0(3) . . ? C31' Li' C32' 34.40(16) . . ? C16' Li' C32' 157.2(4) . . ? C15' Li' C32' 168.2(4) . . ? C35' Li' C32' 70.4(3) . . ? C14' Li' C32' 136.6(4) . . ? C12' Li' C33' 123.4(3) . . ? C11' Li' C33' 154.3(3) . . ? C36' Li' C33' 69.9(3) . . ? C13' Li' C33' 106.1(3) . . ? C31' Li' C33' 61.0(2) . . ? C16' Li' C33' 169.3(4) . . ? C15' Li' C33' 135.4(4) . . ? C35' Li' C33' 58.6(2) . . ? C14' Li' C33' 110.9(3) . . ? C32' Li' C33' 33.32(16) . . ? C12' Li' C34' 149.2(4) . . ? C11' Li' C34' 172.7(4) . . ? C36' Li' C34' 60.4(2) . . ? C13' Li' C34' 117.6(3) . . ? C31' Li' C34' 72.7(3) . . ? C16' Li' C34' 138.2(3) . . ? C15' Li' C34' 111.5(3) . . ? C35' Li' C34' 33.02(15) . . ? C14' Li' C34' 102.6(3) . . ? C32' Li' C34' 60.1(2) . . ? C33' Li' C34' 32.97(16) . . ? C6' C1' C2' 117.0(4) . . ? C6' C1' Cu1' 118.5(3) . . ? C2' C1' Cu1' 112.0(3) . . ? C6' C1' Cu3' 112.2(3) . . ? C2' C1' Cu3' 115.7(3) . . ? Cu1' C1' Cu3' 74.50(14) . . ? C3' C2' C1' 121.3(4) . . ? C3' C2' C7' 118.0(4) . . ? C1' C2' C7' 120.7(4) . . ? C4' C3' C2' 120.9(4) . . ? C3' C4' C5' 119.6(4) . . ? C3' C4' C8' 121.4(5) . . ? C5' C4' C8' 119.0(5) . . ? C6' C5' C4' 119.7(4) . . ? C5' C6' C1' 121.4(4) . . ? C5' C6' C9' 118.0(4) . . ? C1' C6' C9' 120.5(4) . . ? C16' C11' C12' 117.8(4) . . ? C16' C11' Cu1' 122.6(3) . . ? C12' C11' Cu1' 119.5(3) . . ? C16' C11' Li' 74.7(3) . . ? C12' C11' Li' 72.4(3) . . ? Cu1' C11' Li' 120.8(3) . . ? C11' C12' C13' 120.4(4) . . ? C11' C12' C17' 123.2(4) . . ? C13' C12' C17' 116.3(4) . . ? C11' C12' Li' 72.5(3) . . ? C13' C12' Li' 73.3(3) . . ? C17' C12' Li' 124.5(3) . . ? C14' C13' C12' 120.7(4) . . ? C14' C13' Li' 74.9(3) . . ? C12' C13' Li' 70.9(3) . . ? C15' C14' C13' 118.3(4) . . ? C15' C14' C18' 121.1(4) . . ? C13' C14' C18' 120.6(4) . . ? C15' C14' Li' 73.1(3) . . ? C13' C14' Li' 71.3(3) . . ? C18' C14' Li' 128.2(4) . . ? C14' C15' C16' 121.5(4) . . ? C14' C15' Li' 73.4(3) . . ? C16' C15' Li' 71.9(3) . . ? C11' C16' C15' 121.1(4) . . ? C11' C16' C19' 121.0(4) . . ? C15' C16' C19' 117.8(4) . . ? C11' C16' Li' 70.8(3) . . ? C15' C16' Li' 73.7(3) . . ? C19' C16' Li' 125.8(3) . . ? C22' C21' C26' 117.8(4) . . ? C22' C21' Cu3' 111.9(3) . . ? C26' C21' Cu3' 117.2(3) . . ? C22' C21' Cu2' 116.6(3) . . ? C26' C21' Cu2' 111.5(3) . . ? Cu3' C21' Cu2' 74.62(14) . . ? C23' C22' C21' 120.6(4) . . ? C23' C22' C27' 118.2(4) . . ? C21' C22' C27' 121.2(4) . . ? C24' C23' C22' 122.3(4) . . ? C23' C24' C25' 116.8(4) . . ? C23' C24' C28' 120.9(5) . . ? C25' C24' C28' 122.2(5) . . ? C26' C25' C24' 122.7(4) . . ? C25' C26' C21' 119.6(4) . . ? C25' C26' C29' 118.7(4) . . ? C21' C26' C29' 121.7(4) . . ? C36' C31' C32' 116.3(4) . . ? C36' C31' Cu2' 120.5(3) . . ? C32' C31' Cu2' 123.1(3) . . ? C36' C31' Li' 71.6(3) . . ? C32' C31' Li' 75.6(3) . . ? Cu2' C31' Li' 119.6(3) . . ? C33' C32' C31' 120.9(4) . . ? C33' C32' C37' 118.3(4) . . ? C31' C32' C37' 120.8(4) . . ? C33' C32' Li' 75.5(3) . . ? C31' C32' Li' 70.0(3) . . ? C37' C32' Li' 124.9(3) . . ? C32' C33' C34' 121.8(4) . . ? C32' C33' Li' 71.2(3) . . ? C34' C33' Li' 74.0(3) . . ? C35' C34' C33' 116.7(4) . . ? C35' C34' C38' 122.4(4) . . ? C33' C34' C38' 120.9(4) . . ? C35' C34' Li' 69.4(3) . . ? C33' C34' Li' 73.0(3) . . ? C38' C34' Li' 129.3(3) . . ? C34' C35' C36' 121.5(4) . . ? C34' C35' Li' 77.5(3) . . ? C36' C35' Li' 70.3(3) . . ? C35' C36' C31' 122.8(4) . . ? C35' C36' C39' 117.3(4) . . ? C31' C36' C39' 119.9(4) . . ? C35' C36' Li' 75.3(3) . . ? C31' C36' Li' 73.8(3) . . ? C39' C36' Li' 121.9(3) . . ? C41 C42 C43 111.8(5) . . ? C42 C43 C44 108.5(5) . . ? C45 C44 C43 118.0(6) . . ? C44 C45 C46 118.7(6) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 71.65 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.288 _refine_diff_density_min -0.420 _refine_diff_density_rms 0.053 #===END