# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Xiaofang Guo' _publ_contact_author_email guoxf301@163.com loop_ _publ_author_name 'Gang Li' 'Xiaofang Guo' 'Hongwei Hou' 'Zifeng Li' 'Huijie Lu' ; Fuwei Zhang ; # Attachment '730774.cif' data_a #TrackingRef '730774.cif' _database_code_depnum_ccdc_archive 'CCDC 730774' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H60 Ho2 N14 O20 S4' _chemical_formula_weight 1827.38 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' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.865(2) _cell_length_b 13.541(3) _cell_length_c 14.535(3) _cell_angle_alpha 63.62(3) _cell_angle_beta 86.44(3) _cell_angle_gamma 70.70(3) _cell_volume 1798.9(6) _cell_formula_units_Z 1 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 3871 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 24.76 _exptl_crystal_description PRISMATIC _exptl_crystal_colour PINK _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.687 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 912 _exptl_absorpt_coefficient_mu 2.382 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6738 _exptl_absorpt_correction_T_max 0.7164 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'BRUKER SMART APEX II' _diffrn_measurement_method 'Oscillation frames' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 10367 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_sigmaI/netI 0.0471 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 26.00 _reflns_number_total 6992 _reflns_number_gt 6050 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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. The H3e was restrained during refinement. ; _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^)+(0.0284P)^2^+0.6070P] 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 6992 _refine_ls_number_parameters 496 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0409 _refine_ls_R_factor_gt 0.0315 _refine_ls_wR_factor_ref 0.0674 _refine_ls_wR_factor_gt 0.0642 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.002 _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 Ho1 Ho 1.595762(17) 0.838926(14) 0.531817(13) 0.02809(6) Uani 1 1 d . . . S1 S 1.01476(12) 0.95400(14) 0.30162(11) 0.0661(4) Uani 1 1 d . . . S2 S 1.47243(11) 1.08111(11) 0.11139(10) 0.0518(3) Uani 1 1 d . . . O1 O 1.3743(3) 0.8458(3) 0.1457(2) 0.0533(8) Uani 1 1 d . . . O2 O 1.3926(2) 1.0106(2) 0.43700(19) 0.0335(6) Uani 1 1 d . . . O3 O 1.4365(3) 0.8555(2) 0.4116(2) 0.0390(6) Uani 1 1 d . . . O4 O 1.9048(3) 0.8967(3) 0.1182(3) 0.0698(10) Uani 1 1 d . . . O5 O 1.6486(3) 0.9627(2) 0.37680(19) 0.0363(6) Uani 1 1 d . . . O6 O 1.5480(3) 1.1490(2) 0.3479(2) 0.0380(6) Uani 1 1 d . . . O7 O 1.8399(3) 0.7985(3) 0.5643(2) 0.0544(8) Uani 1 1 d . . . O8 O 1.7401(3) 0.7082(3) 0.6886(2) 0.0519(8) Uani 1 1 d . . . O9 O 1.9512(3) 0.6620(3) 0.7100(3) 0.0771(11) Uani 1 1 d . . . O10 O 2.1631(5) 0.7577(6) 0.6804(4) 0.1237(17) Uani 1 1 d . . . H10 H 2.1070 0.7272 0.6883 0.186 Uiso 1 1 calc R . . N1 N 1.1643(3) 0.8690(3) 0.1870(3) 0.0431(9) Uani 1 1 d . . . N2 N 1.2500(3) 0.9649(3) 0.2484(3) 0.0357(8) Uani 1 1 d . . . N3 N 1.6885(3) 0.9307(3) 0.0945(3) 0.0457(9) Uani 1 1 d D . . N4 N 1.7160(3) 1.0346(3) 0.1775(2) 0.0365(8) Uani 1 1 d . . . N5 N 1.7299(3) 0.6947(3) 0.4674(3) 0.0420(8) Uani 1 1 d . . . N6 N 1.5523(3) 0.6448(3) 0.6056(3) 0.0400(8) Uani 1 1 d . . . N7 N 1.8462(4) 0.7224(3) 0.6551(3) 0.0473(9) Uani 1 1 d . . . C1 C 1.1948(4) 0.6594(4) 0.1670(4) 0.0520(11) Uani 1 1 d . . . H1A H 1.1340 0.6764 0.2104 0.062 Uiso 1 1 calc R . . C2 C 1.2076(5) 0.5658(4) 0.1473(4) 0.0664(14) Uani 1 1 d . . . H2A H 1.1569 0.5185 0.1787 0.080 Uiso 1 1 calc R . . C3 C 1.2956(6) 0.5426(5) 0.0813(5) 0.0782(17) Uani 1 1 d . . . H3A H 1.3045 0.4793 0.0685 0.094 Uiso 1 1 calc R . . C4 C 1.3704(6) 0.6124(5) 0.0343(4) 0.0748(16) Uani 1 1 d . . . H4A H 1.4277 0.5978 -0.0120 0.090 Uiso 1 1 calc R . . C5 C 1.3603(5) 0.7038(4) 0.0557(3) 0.0552(12) Uani 1 1 d . . . H5A H 1.4128 0.7496 0.0254 0.066 Uiso 1 1 calc R . . C6 C 1.2726(4) 0.7278(3) 0.1218(3) 0.0395(9) Uani 1 1 d . . . C7 C 1.2763(4) 0.8203(4) 0.1505(3) 0.0401(9) Uani 1 1 d . . . C8 C 1.1507(4) 0.9317(3) 0.2435(3) 0.0381(9) Uani 1 1 d . . . C9 C 1.2561(4) 1.0264(3) 0.3067(3) 0.0372(9) Uani 1 1 d . . . H9A H 1.1749 1.0416 0.3380 0.045 Uiso 1 1 calc R . . H9B H 1.2648 1.1014 0.2602 0.045 Uiso 1 1 calc R . . C10 C 1.3687(4) 0.9584(3) 0.3896(3) 0.0306(8) Uani 1 1 d . . . C11 C 1.7782(6) 0.7158(5) 0.0691(5) 0.0843(18) Uani 1 1 d . . . H11A H 1.7157 0.7137 0.1160 0.101 Uiso 1 1 calc R . . C12 C 1.8071(9) 0.6384(6) 0.0259(6) 0.117(3) Uani 1 1 d . . . H12A H 1.7676 0.5816 0.0466 0.140 Uiso 1 1 calc R . . C13 C 1.8937(9) 0.6464(7) -0.0468(7) 0.122(4) Uani 1 1 d . . . H13A H 1.9096 0.5970 -0.0779 0.146 Uiso 1 1 calc R . . C14 C 1.9577(7) 0.7256(6) -0.0748(5) 0.098(2) Uani 1 1 d . . . H14A H 2.0160 0.7301 -0.1250 0.118 Uiso 1 1 calc R . . C15 C 1.9358(5) 0.8000(5) -0.0279(4) 0.0718(16) Uani 1 1 d . . . H15A H 1.9825 0.8510 -0.0434 0.086 Uiso 1 1 calc R . . C16 C 1.8428(5) 0.7957(4) 0.0420(4) 0.0566(13) Uani 1 1 d . . . C17 C 1.8170(4) 0.8774(4) 0.0887(3) 0.0475(11) Uani 1 1 d . . . C18 C 1.6333(4) 1.0142(3) 0.1310(3) 0.0386(9) Uani 1 1 d . . . C19 C 1.6708(4) 1.1175(3) 0.2200(3) 0.0366(9) Uani 1 1 d . . . H19A H 1.6024 1.1865 0.1716 0.044 Uiso 1 1 calc R . . H19B H 1.7429 1.1417 0.2268 0.044 Uiso 1 1 calc R . . C20 C 1.6179(4) 1.0710(3) 0.3240(3) 0.0316(8) Uani 1 1 d . . . C21 C 1.8167(5) 0.7185(4) 0.4006(4) 0.0586(13) Uani 1 1 d . . . H21A H 1.8290 0.7903 0.3775 0.070 Uiso 1 1 calc R . . C22 C 1.8909(5) 0.6408(5) 0.3632(5) 0.0780(17) Uani 1 1 d . . . H22A H 1.9497 0.6614 0.3150 0.094 Uiso 1 1 calc R . . C23 C 1.8761(6) 0.5345(5) 0.3981(5) 0.0815(19) Uani 1 1 d . . . H23A H 1.9253 0.4816 0.3742 0.098 Uiso 1 1 calc R . . C24 C 1.7877(5) 0.5050(4) 0.4693(4) 0.0604(14) Uani 1 1 d . . . C25 C 1.7141(4) 0.5880(3) 0.5027(3) 0.0444(10) Uani 1 1 d . . . C26 C 1.6191(4) 0.5627(3) 0.5741(3) 0.0410(10) Uani 1 1 d . . . C27 C 1.5988(5) 0.4548(4) 0.6087(4) 0.0518(12) Uani 1 1 d . . . C28 C 1.5031(5) 0.4353(4) 0.6753(4) 0.0659(15) Uani 1 1 d . . . H28A H 1.4852 0.3660 0.6983 0.079 Uiso 1 1 calc R . . C29 C 1.4352(5) 0.5166(4) 0.7073(4) 0.0641(14) Uani 1 1 d . . . H29A H 1.3714 0.5036 0.7526 0.077 Uiso 1 1 calc R . . C30 C 1.4637(5) 0.6203(4) 0.6702(3) 0.0514(11) Uani 1 1 d . . . H30A H 1.4173 0.6756 0.6925 0.062 Uiso 1 1 calc R . . C31 C 1.7668(6) 0.3939(5) 0.5106(5) 0.0765(18) Uani 1 1 d . . . H31A H 1.8181 0.3365 0.4922 0.092 Uiso 1 1 calc R . . C32 C 1.6766(6) 0.3722(4) 0.5736(5) 0.0730(17) Uani 1 1 d . . . H32A H 1.6628 0.3012 0.5961 0.088 Uiso 1 1 calc R . . C33 C 2.1443(6) 0.8489(6) 0.5787(5) 0.094(2) Uani 1 1 d . . . H33A H 2.1597 0.9142 0.5799 0.141 Uiso 1 1 calc R . . H33B H 2.0559 0.8732 0.5500 0.141 Uiso 1 1 calc R . . H33C H 2.2043 0.8214 0.5370 0.141 Uiso 1 1 calc R . . H4E H 1.799(4) 0.995(3) 0.186(3) 0.038(11) Uiso 1 1 d . . . H3E H 1.627(3) 0.927(4) 0.059(3) 0.050(13) Uiso 1 1 d D . . H2E H 1.319(4) 0.947(4) 0.212(3) 0.048(12) Uiso 1 1 d . . . H1E H 1.097(4) 0.850(3) 0.179(3) 0.044(12) Uiso 1 1 d . . . 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 Ho1 0.03397(10) 0.02357(9) 0.03024(10) -0.01513(7) 0.00128(7) -0.00932(7) S1 0.0433(7) 0.1111(11) 0.0872(10) -0.0776(9) 0.0201(6) -0.0336(7) S2 0.0394(6) 0.0668(8) 0.0652(8) -0.0396(7) 0.0135(5) -0.0246(6) O1 0.0538(19) 0.060(2) 0.074(2) -0.0469(18) 0.0251(16) -0.0322(16) O2 0.0384(15) 0.0344(14) 0.0381(15) -0.0223(12) -0.0007(11) -0.0154(12) O3 0.0477(16) 0.0293(14) 0.0434(16) -0.0188(13) -0.0050(13) -0.0119(13) O4 0.0430(18) 0.099(3) 0.097(3) -0.078(2) -0.0031(18) -0.0104(18) O5 0.0477(16) 0.0280(14) 0.0334(15) -0.0155(12) 0.0074(12) -0.0113(12) O6 0.0487(16) 0.0310(14) 0.0404(15) -0.0205(13) 0.0133(12) -0.0161(12) O7 0.0517(19) 0.059(2) 0.0495(19) -0.0224(17) 0.0039(15) -0.0178(16) O8 0.0450(18) 0.0460(18) 0.0539(19) -0.0107(15) -0.0040(15) -0.0175(14) O9 0.049(2) 0.077(3) 0.086(3) -0.028(2) -0.0267(19) -0.0049(18) O10 0.089(4) 0.155(5) 0.123(4) -0.051(4) 0.014(3) -0.053(3) N1 0.037(2) 0.056(2) 0.057(2) -0.040(2) 0.0017(17) -0.0197(17) N2 0.0353(18) 0.044(2) 0.0395(19) -0.0298(17) 0.0006(15) -0.0109(15) N3 0.044(2) 0.054(2) 0.054(2) -0.036(2) 0.0009(17) -0.0176(18) N4 0.0359(19) 0.042(2) 0.0383(19) -0.0240(16) 0.0051(15) -0.0132(16) N5 0.048(2) 0.0322(18) 0.046(2) -0.0223(17) 0.0011(16) -0.0055(15) N6 0.048(2) 0.0295(17) 0.043(2) -0.0147(16) -0.0048(16) -0.0148(15) N7 0.046(2) 0.041(2) 0.057(3) -0.027(2) -0.0105(19) -0.0065(17) C1 0.055(3) 0.052(3) 0.056(3) -0.028(2) 0.001(2) -0.020(2) C2 0.085(4) 0.043(3) 0.076(4) -0.022(3) -0.008(3) -0.032(3) C3 0.112(5) 0.049(3) 0.087(4) -0.045(3) -0.006(4) -0.020(3) C4 0.112(5) 0.058(3) 0.067(4) -0.045(3) 0.019(3) -0.023(3) C5 0.081(3) 0.044(3) 0.046(3) -0.023(2) 0.014(2) -0.025(2) C6 0.054(3) 0.034(2) 0.033(2) -0.0165(18) -0.0040(18) -0.0142(19) C7 0.050(3) 0.042(2) 0.035(2) -0.0218(19) 0.0052(19) -0.017(2) C8 0.040(2) 0.044(2) 0.041(2) -0.029(2) -0.0023(18) -0.0115(18) C9 0.038(2) 0.037(2) 0.044(2) -0.026(2) -0.0033(18) -0.0101(18) C10 0.036(2) 0.035(2) 0.029(2) -0.0171(17) 0.0032(16) -0.0182(17) C11 0.103(5) 0.076(4) 0.091(5) -0.057(4) -0.012(4) -0.021(4) C12 0.165(8) 0.081(5) 0.131(7) -0.079(5) -0.031(6) -0.021(5) C13 0.162(8) 0.085(5) 0.113(7) -0.079(5) -0.049(6) 0.023(5) C14 0.108(5) 0.098(5) 0.071(4) -0.061(4) -0.022(4) 0.025(4) C15 0.073(4) 0.074(4) 0.056(3) -0.041(3) -0.013(3) 0.009(3) C16 0.067(3) 0.050(3) 0.053(3) -0.035(2) -0.023(2) 0.002(2) C17 0.048(3) 0.051(3) 0.044(3) -0.030(2) -0.010(2) -0.003(2) C18 0.046(2) 0.042(2) 0.034(2) -0.0188(19) 0.0074(18) -0.0210(19) C19 0.046(2) 0.033(2) 0.036(2) -0.0192(18) 0.0106(18) -0.0168(18) C20 0.035(2) 0.034(2) 0.033(2) -0.0180(18) 0.0048(16) -0.0164(17) C21 0.059(3) 0.053(3) 0.058(3) -0.030(3) 0.018(2) -0.008(2) C22 0.076(4) 0.072(4) 0.082(4) -0.049(3) 0.023(3) -0.002(3) C23 0.075(4) 0.070(4) 0.097(5) -0.062(4) 0.004(3) 0.014(3) C24 0.065(3) 0.046(3) 0.069(3) -0.039(3) -0.016(3) 0.005(2) C25 0.050(3) 0.030(2) 0.051(3) -0.023(2) -0.013(2) -0.0020(19) C26 0.052(3) 0.0233(19) 0.045(2) -0.0141(18) -0.019(2) -0.0071(18) C27 0.065(3) 0.029(2) 0.052(3) -0.010(2) -0.028(2) -0.011(2) C28 0.086(4) 0.030(2) 0.071(4) -0.004(2) -0.029(3) -0.027(3) C29 0.072(3) 0.045(3) 0.065(3) -0.006(3) -0.006(3) -0.032(3) C30 0.063(3) 0.037(2) 0.052(3) -0.013(2) -0.002(2) -0.022(2) C31 0.090(4) 0.042(3) 0.092(5) -0.043(3) -0.028(4) 0.009(3) C32 0.095(4) 0.029(3) 0.088(4) -0.027(3) -0.042(4) -0.003(3) C33 0.091(5) 0.107(5) 0.097(5) -0.057(5) 0.015(4) -0.033(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 Ho1 O6 2.295(3) 2_876 ? Ho1 O5 2.310(3) . ? Ho1 O2 2.318(2) 2_876 ? Ho1 O8 2.410(3) . ? Ho1 O3 2.421(3) . ? Ho1 O2 2.513(3) . ? Ho1 N5 2.527(3) . ? Ho1 O7 2.554(3) . ? Ho1 N6 2.557(3) . ? Ho1 C10 2.828(4) . ? Ho1 N7 2.891(4) . ? Ho1 Ho1 3.8558(15) 2_876 ? S1 C8 1.662(4) . ? S2 C18 1.656(4) . ? O1 C7 1.212(5) . ? O2 C10 1.271(4) . ? O2 Ho1 2.318(2) 2_876 ? O3 C10 1.241(4) . ? O4 C17 1.215(5) . ? O5 C20 1.248(4) . ? O6 C20 1.256(4) . ? O6 Ho1 2.295(3) 2_876 ? O7 N7 1.251(4) . ? O8 N7 1.263(4) . ? O9 N7 1.234(4) . ? O10 C33 1.415(7) . ? O10 H10 0.8200 . ? N1 C7 1.378(5) . ? N1 C8 1.392(5) . ? N1 H1E 0.88(4) . ? N2 C8 1.315(5) . ? N2 C9 1.446(4) . ? N2 H2E 0.92(4) . ? N3 C17 1.359(5) . ? N3 C18 1.402(5) . ? N3 H3E 0.894(10) . ? N4 C18 1.321(5) . ? N4 C19 1.448(5) . ? N4 H4E 0.87(4) . ? N5 C21 1.321(5) . ? N5 C25 1.370(5) . ? N6 C30 1.319(5) . ? N6 C26 1.360(5) . ? C1 C2 1.381(6) . ? C1 C6 1.383(6) . ? C1 H1A 0.9300 . ? C2 C3 1.374(7) . ? C2 H2A 0.9300 . ? C3 C4 1.372(8) . ? C3 H3A 0.9300 . ? C4 C5 1.375(6) . ? C4 H4A 0.9300 . ? C5 C6 1.377(6) . ? C5 H5A 0.9300 . ? C6 C7 1.497(5) . ? C9 C10 1.499(5) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C11 C16 1.381(8) . ? C11 C12 1.390(8) . ? C11 H11A 0.9300 . ? C12 C13 1.362(11) . ? C12 H12A 0.9300 . ? C13 C14 1.367(11) . ? C13 H13A 0.9300 . ? C14 C15 1.403(7) . ? C14 H14A 0.9300 . ? C15 C16 1.383(7) . ? C15 H15A 0.9300 . ? C16 C17 1.485(6) . ? C19 C20 1.515(5) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C21 C22 1.395(6) . ? C21 H21A 0.9300 . ? C22 C23 1.360(8) . ? C22 H22A 0.9300 . ? C23 C24 1.383(8) . ? C23 H23A 0.9300 . ? C24 C25 1.407(6) . ? C24 C31 1.444(8) . ? C25 C26 1.430(6) . ? C26 C27 1.407(6) . ? C27 C28 1.384(7) . ? C27 C32 1.434(7) . ? C28 C29 1.360(7) . ? C28 H28A 0.9300 . ? C29 C30 1.398(6) . ? C29 H29A 0.9300 . ? C30 H30A 0.9300 . ? C31 C32 1.313(8) . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? 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 O6 Ho1 O5 138.59(9) 2_876 . ? O6 Ho1 O2 73.99(9) 2_876 2_876 ? O5 Ho1 O2 76.82(9) . 2_876 ? O6 Ho1 O8 79.77(10) 2_876 . ? O5 Ho1 O8 126.83(10) . . ? O2 Ho1 O8 86.16(10) 2_876 . ? O6 Ho1 O3 95.10(9) 2_876 . ? O5 Ho1 O3 79.11(9) . . ? O2 Ho1 O3 126.10(9) 2_876 . ? O8 Ho1 O3 144.91(10) . . ? O6 Ho1 O2 72.87(9) 2_876 . ? O5 Ho1 O2 71.32(9) . . ? O2 Ho1 O2 74.16(9) 2_876 . ? O8 Ho1 O2 149.71(10) . . ? O3 Ho1 O2 52.53(8) . . ? O6 Ho1 N5 140.58(10) 2_876 . ? O5 Ho1 N5 78.84(10) . . ? O2 Ho1 N5 140.59(10) 2_876 . ? O8 Ho1 N5 84.17(11) . . ? O3 Ho1 N5 78.08(10) . . ? O2 Ho1 N5 125.51(9) . . ? O6 Ho1 O7 122.29(10) 2_876 . ? O5 Ho1 O7 75.74(10) . . ? O2 Ho1 O7 74.41(10) 2_876 . ? O8 Ho1 O7 51.12(10) . . ? O3 Ho1 O7 142.27(10) . . ? O2 Ho1 O7 138.55(9) . . ? N5 Ho1 O7 69.82(11) . . ? O6 Ho1 N6 76.24(10) 2_876 . ? O5 Ho1 N6 137.02(10) . . ? O2 Ho1 N6 146.16(10) 2_876 . ? O8 Ho1 N6 72.99(10) . . ? O3 Ho1 N6 72.08(10) . . ? O2 Ho1 N6 111.73(10) . . ? N5 Ho1 N6 64.65(11) . . ? O7 Ho1 N6 109.46(11) . . ? O6 Ho1 C10 84.90(10) 2_876 . ? O5 Ho1 C10 72.13(10) . . ? O2 Ho1 C10 100.34(10) 2_876 . ? O8 Ho1 C10 161.03(11) . . ? O3 Ho1 C10 25.90(9) . . ? O2 Ho1 C10 26.70(9) . . ? N5 Ho1 C10 101.07(11) . . ? O7 Ho1 C10 147.77(11) . . ? N6 Ho1 C10 92.63(11) . . ? O6 Ho1 N7 102.07(11) 2_876 . ? O5 Ho1 N7 101.37(11) . . ? O2 Ho1 N7 80.54(9) 2_876 . ? O8 Ho1 N7 25.56(10) . . ? O3 Ho1 N7 151.81(9) . . ? O2 Ho1 N7 154.63(9) . . ? N5 Ho1 N7 74.44(10) . . ? O7 Ho1 N7 25.63(10) . . ? N6 Ho1 N7 90.37(11) . . ? C10 Ho1 N7 172.90(11) . . ? O6 Ho1 Ho1 69.04(7) 2_876 2_876 ? O5 Ho1 Ho1 69.77(7) . 2_876 ? O2 Ho1 Ho1 38.82(6) 2_876 2_876 ? O8 Ho1 Ho1 121.49(8) . 2_876 ? O3 Ho1 Ho1 87.58(7) . 2_876 ? O2 Ho1 Ho1 35.34(6) . 2_876 ? N5 Ho1 Ho1 147.46(8) . 2_876 ? O7 Ho1 Ho1 109.08(8) . 2_876 ? N6 Ho1 Ho1 137.79(8) . 2_876 ? C10 Ho1 Ho1 61.69(8) . 2_876 ? N7 Ho1 Ho1 119.34(7) . 2_876 ? C10 O2 Ho1 159.9(2) . 2_876 ? C10 O2 Ho1 90.6(2) . . ? Ho1 O2 Ho1 105.84(9) 2_876 . ? C10 O3 Ho1 95.7(2) . . ? C20 O5 Ho1 135.9(2) . . ? C20 O6 Ho1 137.1(2) . 2_876 ? N7 O7 Ho1 92.4(2) . . ? N7 O8 Ho1 99.0(2) . . ? C33 O10 H10 109.5 . . ? C7 N1 C8 127.8(4) . . ? C7 N1 H1E 114(3) . . ? C8 N1 H1E 118(3) . . ? C8 N2 C9 124.1(3) . . ? C8 N2 H2E 116(3) . . ? C9 N2 H2E 119(3) . . ? C17 N3 C18 128.8(4) . . ? C17 N3 H3E 119(3) . . ? C18 N3 H3E 111(3) . . ? C18 N4 C19 121.6(3) . . ? C18 N4 H4E 120(3) . . ? C19 N4 H4E 118(3) . . ? C21 N5 C25 118.3(4) . . ? C21 N5 Ho1 122.0(3) . . ? C25 N5 Ho1 119.8(3) . . ? C30 N6 C26 116.9(4) . . ? C30 N6 Ho1 123.8(3) . . ? C26 N6 Ho1 119.2(3) . . ? O9 N7 O7 122.0(4) . . ? O9 N7 O8 120.8(4) . . ? O7 N7 O8 117.2(3) . . ? O9 N7 Ho1 173.5(3) . . ? O7 N7 Ho1 62.0(2) . . ? O8 N7 Ho1 55.43(19) . . ? C2 C1 C6 119.8(5) . . ? C2 C1 H1A 120.1 . . ? C6 C1 H1A 120.1 . . ? C3 C2 C1 119.9(5) . . ? C3 C2 H2A 120.1 . . ? C1 C2 H2A 120.1 . . ? C4 C3 C2 120.4(5) . . ? C4 C3 H3A 119.8 . . ? C2 C3 H3A 119.8 . . ? C3 C4 C5 119.9(5) . . ? C3 C4 H4A 120.1 . . ? C5 C4 H4A 120.1 . . ? C4 C5 C6 120.2(5) . . ? C4 C5 H5A 119.9 . . ? C6 C5 H5A 119.9 . . ? C5 C6 C1 119.8(4) . . ? C5 C6 C7 117.5(4) . . ? C1 C6 C7 122.4(4) . . ? O1 C7 N1 123.0(4) . . ? O1 C7 C6 121.3(4) . . ? N1 C7 C6 115.6(4) . . ? N2 C8 N1 116.1(4) . . ? N2 C8 S1 125.9(3) . . ? N1 C8 S1 118.0(3) . . ? N2 C9 C10 112.2(3) . . ? N2 C9 H9A 109.2 . . ? C10 C9 H9A 109.2 . . ? N2 C9 H9B 109.2 . . ? C10 C9 H9B 109.2 . . ? H9A C9 H9B 107.9 . . ? O3 C10 O2 120.8(3) . . ? O3 C10 C9 122.0(3) . . ? O2 C10 C9 117.2(3) . . ? O3 C10 Ho1 58.43(18) . . ? O2 C10 Ho1 62.67(18) . . ? C9 C10 Ho1 174.7(3) . . ? C16 C11 C12 119.6(7) . . ? C16 C11 H11A 120.2 . . ? C12 C11 H11A 120.2 . . ? C13 C12 C11 119.7(8) . . ? C13 C12 H12A 120.2 . . ? C11 C12 H12A 120.2 . . ? C12 C13 C14 121.2(6) . . ? C12 C13 H13A 119.4 . . ? C14 C13 H13A 119.4 . . ? C13 C14 C15 120.1(7) . . ? C13 C14 H14A 119.9 . . ? C15 C14 H14A 119.9 . . ? C16 C15 C14 118.3(6) . . ? C16 C15 H15A 120.8 . . ? C14 C15 H15A 120.8 . . ? C11 C16 C15 120.9(5) . . ? C11 C16 C17 121.1(5) . . ? C15 C16 C17 118.0(5) . . ? O4 C17 N3 122.4(4) . . ? O4 C17 C16 122.1(4) . . ? N3 C17 C16 115.4(4) . . ? N4 C18 N3 116.3(4) . . ? N4 C18 S2 125.0(3) . . ? N3 C18 S2 118.7(3) . . ? N4 C19 C20 114.5(3) . . ? N4 C19 H19A 108.6 . . ? C20 C19 H19A 108.6 . . ? N4 C19 H19B 108.6 . . ? C20 C19 H19B 108.6 . . ? H19A C19 H19B 107.6 . . ? O5 C20 O6 127.1(3) . . ? O5 C20 C19 118.6(3) . . ? O6 C20 C19 114.3(3) . . ? N5 C21 C22 122.9(5) . . ? N5 C21 H21A 118.5 . . ? C22 C21 H21A 118.5 . . ? C23 C22 C21 119.1(5) . . ? C23 C22 H22A 120.4 . . ? C21 C22 H22A 120.4 . . ? C22 C23 C24 120.0(5) . . ? C22 C23 H23A 120.0 . . ? C24 C23 H23A 120.0 . . ? C23 C24 C25 118.3(5) . . ? C23 C24 C31 123.4(5) . . ? C25 C24 C31 118.3(5) . . ? N5 C25 C24 121.4(5) . . ? N5 C25 C26 118.3(3) . . ? C24 C25 C26 120.3(4) . . ? N6 C26 C27 122.9(4) . . ? N6 C26 C25 118.0(4) . . ? C27 C26 C25 119.0(4) . . ? C28 C27 C26 117.2(4) . . ? C28 C27 C32 123.8(5) . . ? C26 C27 C32 119.0(5) . . ? C29 C28 C27 120.6(4) . . ? C29 C28 H28A 119.7 . . ? C27 C28 H28A 119.7 . . ? C28 C29 C30 118.1(5) . . ? C28 C29 H29A 120.9 . . ? C30 C29 H29A 120.9 . . ? N6 C30 C29 124.2(5) . . ? N6 C30 H30A 117.9 . . ? C29 C30 H30A 117.9 . . ? C32 C31 C24 121.3(5) . . ? C32 C31 H31A 119.4 . . ? C24 C31 H31A 119.4 . . ? C31 C32 C27 122.0(5) . . ? C31 C32 H32A 119.0 . . ? C27 C32 H32A 119.0 . . ? O10 C33 H33A 109.5 . . ? O10 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? O10 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? 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 O6 Ho1 O2 C10 -113.9(2) 2_876 . . . ? O5 Ho1 O2 C10 87.2(2) . . . . ? O2 Ho1 O2 C10 168.3(2) 2_876 . . . ? O8 Ho1 O2 C10 -140.3(2) . . . . ? O3 Ho1 O2 C10 -3.24(19) . . . . ? N5 Ho1 O2 C10 26.7(2) . . . . ? O7 Ho1 O2 C10 126.4(2) . . . . ? N6 Ho1 O2 C10 -46.9(2) . . . . ? N7 Ho1 O2 C10 164.1(3) . . . . ? Ho1 Ho1 O2 C10 168.3(2) 2_876 . . . ? O6 Ho1 O2 Ho1 77.72(10) 2_876 . . 2_876 ? O5 Ho1 O2 Ho1 -81.13(10) . . . 2_876 ? O2 Ho1 O2 Ho1 0.000(1) 2_876 . . 2_876 ? O8 Ho1 O2 Ho1 51.4(2) . . . 2_876 ? O3 Ho1 O2 Ho1 -171.58(15) . . . 2_876 ? N5 Ho1 O2 Ho1 -141.64(12) . . . 2_876 ? O7 Ho1 O2 Ho1 -41.98(17) . . . 2_876 ? N6 Ho1 O2 Ho1 144.72(11) . . . 2_876 ? C10 Ho1 O2 Ho1 -168.3(2) . . . 2_876 ? N7 Ho1 O2 Ho1 -4.3(3) . . . 2_876 ? O6 Ho1 O3 C10 67.2(2) 2_876 . . . ? O5 Ho1 O3 C10 -71.4(2) . . . . ? O2 Ho1 O3 C10 -6.7(3) 2_876 . . . ? O8 Ho1 O3 C10 146.6(2) . . . . ? O2 Ho1 O3 C10 3.3(2) . . . . ? N5 Ho1 O3 C10 -152.1(2) . . . . ? O7 Ho1 O3 C10 -120.2(2) . . . . ? N6 Ho1 O3 C10 140.9(2) . . . . ? N7 Ho1 O3 C10 -165.2(2) . . . . ? Ho1 Ho1 O3 C10 -1.5(2) 2_876 . . . ? O6 Ho1 O5 C20 8.0(4) 2_876 . . . ? O2 Ho1 O5 C20 -38.0(3) 2_876 . . . ? O8 Ho1 O5 C20 -112.9(3) . . . . ? O3 Ho1 O5 C20 93.4(3) . . . . ? O2 Ho1 O5 C20 39.5(3) . . . . ? N5 Ho1 O5 C20 173.2(4) . . . . ? O7 Ho1 O5 C20 -115.0(3) . . . . ? N6 Ho1 O5 C20 141.6(3) . . . . ? C10 Ho1 O5 C20 67.6(3) . . . . ? N7 Ho1 O5 C20 -115.4(3) . . . . ? Ho1 Ho1 O5 C20 1.9(3) 2_876 . . . ? O6 Ho1 O7 N7 41.8(3) 2_876 . . . ? O5 Ho1 O7 N7 -179.2(2) . . . . ? O2 Ho1 O7 N7 100.8(2) 2_876 . . . ? O8 Ho1 O7 N7 3.0(2) . . . . ? O3 Ho1 O7 N7 -129.5(2) . . . . ? O2 Ho1 O7 N7 142.7(2) . . . . ? N5 Ho1 O7 N7 -96.0(2) . . . . ? N6 Ho1 O7 N7 -43.9(2) . . . . ? C10 Ho1 O7 N7 -174.6(2) . . . . ? Ho1 Ho1 O7 N7 118.5(2) 2_876 . . . ? O6 Ho1 O8 N7 -150.4(2) 2_876 . . . ? O5 Ho1 O8 N7 -5.7(3) . . . . ? O2 Ho1 O8 N7 -76.0(2) 2_876 . . . ? O3 Ho1 O8 N7 125.3(2) . . . . ? O2 Ho1 O8 N7 -124.9(2) . . . . ? N5 Ho1 O8 N7 65.7(2) . . . . ? O7 Ho1 O8 N7 -3.0(2) . . . . ? N6 Ho1 O8 N7 130.9(3) . . . . ? C10 Ho1 O8 N7 173.0(3) . . . . ? Ho1 Ho1 O8 N7 -92.9(2) 2_876 . . . ? O6 Ho1 N5 C21 -171.9(3) 2_876 . . . ? O5 Ho1 N5 C21 23.6(3) . . . . ? O2 Ho1 N5 C21 -29.1(4) 2_876 . . . ? O8 Ho1 N5 C21 -105.8(3) . . . . ? O3 Ho1 N5 C21 104.7(3) . . . . ? O2 Ho1 N5 C21 80.8(4) . . . . ? O7 Ho1 N5 C21 -55.2(3) . . . . ? N6 Ho1 N5 C21 -179.7(4) . . . . ? C10 Ho1 N5 C21 92.7(3) . . . . ? N7 Ho1 N5 C21 -81.7(3) . . . . ? Ho1 Ho1 N5 C21 38.9(4) 2_876 . . . ? O6 Ho1 N5 C25 7.6(4) 2_876 . . . ? O5 Ho1 N5 C25 -157.0(3) . . . . ? O2 Ho1 N5 C25 150.3(3) 2_876 . . . ? O8 Ho1 N5 C25 73.6(3) . . . . ? O3 Ho1 N5 C25 -75.9(3) . . . . ? O2 Ho1 N5 C25 -99.8(3) . . . . ? O7 Ho1 N5 C25 124.3(3) . . . . ? N6 Ho1 N5 C25 -0.3(3) . . . . ? C10 Ho1 N5 C25 -87.9(3) . . . . ? N7 Ho1 N5 C25 97.7(3) . . . . ? Ho1 Ho1 N5 C25 -141.6(2) 2_876 . . . ? O6 Ho1 N6 C30 7.3(3) 2_876 . . . ? O5 Ho1 N6 C30 -143.2(3) . . . . ? O2 Ho1 N6 C30 36.2(4) 2_876 . . . ? O8 Ho1 N6 C30 90.6(3) . . . . ? O3 Ho1 N6 C30 -92.8(3) . . . . ? O2 Ho1 N6 C30 -57.6(3) . . . . ? N5 Ho1 N6 C30 -177.8(4) . . . . ? O7 Ho1 N6 C30 127.1(3) . . . . ? C10 Ho1 N6 C30 -76.8(3) . . . . ? N7 Ho1 N6 C30 109.6(3) . . . . ? Ho1 Ho1 N6 C30 -27.8(4) 2_876 . . . ? O6 Ho1 N6 C26 -175.7(3) 2_876 . . . ? O5 Ho1 N6 C26 33.9(3) . . . . ? O2 Ho1 N6 C26 -146.7(2) 2_876 . . . ? O8 Ho1 N6 C26 -92.3(3) . . . . ? O3 Ho1 N6 C26 84.2(3) . . . . ? O2 Ho1 N6 C26 119.4(3) . . . . ? N5 Ho1 N6 C26 -0.8(3) . . . . ? O7 Ho1 N6 C26 -55.9(3) . . . . ? C10 Ho1 N6 C26 100.2(3) . . . . ? N7 Ho1 N6 C26 -73.3(3) . . . . ? Ho1 Ho1 N6 C26 149.2(2) 2_876 . . . ? Ho1 O7 N7 O9 174.0(3) . . . . ? Ho1 O7 N7 O8 -5.0(3) . . . . ? Ho1 O8 N7 O9 -173.6(3) . . . . ? Ho1 O8 N7 O7 5.4(4) . . . . ? O6 Ho1 N7 O9 86(3) 2_876 . . . ? O5 Ho1 N7 O9 -128(3) . . . . ? O2 Ho1 N7 O9 158(3) 2_876 . . . ? O8 Ho1 N7 O9 57(3) . . . . ? O3 Ho1 N7 O9 -40(3) . . . . ? O2 Ho1 N7 O9 162(3) . . . . ? N5 Ho1 N7 O9 -53(3) . . . . ? O7 Ho1 N7 O9 -129(3) . . . . ? N6 Ho1 N7 O9 10(3) . . . . ? C10 Ho1 N7 O9 -105(3) . . . . ? Ho1 Ho1 N7 O9 159(3) 2_876 . . . ? O6 Ho1 N7 O7 -144.8(2) 2_876 . . . ? O5 Ho1 N7 O7 0.8(2) . . . . ? O2 Ho1 N7 O7 -73.6(2) 2_876 . . . ? O8 Ho1 N7 O7 -174.6(4) . . . . ? O3 Ho1 N7 O7 88.9(3) . . . . ? O2 Ho1 N7 O7 -69.4(3) . . . . ? N5 Ho1 N7 O7 75.7(2) . . . . ? N6 Ho1 N7 O7 139.2(2) . . . . ? C10 Ho1 N7 O7 24.1(9) . . . . ? Ho1 Ho1 N7 O7 -72.2(2) 2_876 . . . ? O6 Ho1 N7 O8 29.8(2) 2_876 . . . ? O5 Ho1 N7 O8 175.4(2) . . . . ? O2 Ho1 N7 O8 101.0(2) 2_876 . . . ? O3 Ho1 N7 O8 -96.5(3) . . . . ? O2 Ho1 N7 O8 105.2(3) . . . . ? N5 Ho1 N7 O8 -109.7(2) . . . . ? O7 Ho1 N7 O8 174.6(4) . . . . ? N6 Ho1 N7 O8 -46.2(2) . . . . ? C10 Ho1 N7 O8 -161.3(7) . . . . ? Ho1 Ho1 N7 O8 102.3(2) 2_876 . . . ? C6 C1 C2 C3 -1.4(7) . . . . ? C1 C2 C3 C4 -0.4(8) . . . . ? C2 C3 C4 C5 2.0(9) . . . . ? C3 C4 C5 C6 -1.9(8) . . . . ? C4 C5 C6 C1 0.2(7) . . . . ? C4 C5 C6 C7 173.8(4) . . . . ? C2 C1 C6 C5 1.5(7) . . . . ? C2 C1 C6 C7 -171.8(4) . . . . ? C8 N1 C7 O1 -15.2(7) . . . . ? C8 N1 C7 C6 161.6(4) . . . . ? C5 C6 C7 O1 -23.7(6) . . . . ? C1 C6 C7 O1 149.8(4) . . . . ? C5 C6 C7 N1 159.4(4) . . . . ? C1 C6 C7 N1 -27.1(6) . . . . ? C9 N2 C8 N1 -177.4(3) . . . . ? C9 N2 C8 S1 0.4(6) . . . . ? C7 N1 C8 N2 12.1(6) . . . . ? C7 N1 C8 S1 -165.8(4) . . . . ? C8 N2 C9 C10 118.6(4) . . . . ? Ho1 O3 C10 O2 -6.1(4) . . . . ? Ho1 O3 C10 C9 173.7(3) . . . . ? Ho1 O2 C10 O3 151.4(5) 2_876 . . . ? Ho1 O2 C10 O3 5.8(3) . . . . ? Ho1 O2 C10 C9 -28.5(9) 2_876 . . . ? Ho1 O2 C10 C9 -174.0(3) . . . . ? Ho1 O2 C10 Ho1 145.5(7) 2_876 . . . ? N2 C9 C10 O3 -8.3(5) . . . . ? N2 C9 C10 O2 171.5(3) . . . . ? N2 C9 C10 Ho1 84(3) . . . . ? O6 Ho1 C10 O3 -112.8(2) 2_876 . . . ? O5 Ho1 C10 O3 102.1(2) . . . . ? O2 Ho1 C10 O3 174.5(2) 2_876 . . . ? O8 Ho1 C10 O3 -76.8(4) . . . . ? O2 Ho1 C10 O3 -174.1(4) . . . . ? N5 Ho1 C10 O3 27.8(2) . . . . ? O7 Ho1 C10 O3 97.4(3) . . . . ? N6 Ho1 C10 O3 -36.9(2) . . . . ? N7 Ho1 C10 O3 78.0(8) . . . . ? Ho1 Ho1 C10 O3 178.3(2) 2_876 . . . ? O6 Ho1 C10 O2 61.3(2) 2_876 . . . ? O5 Ho1 C10 O2 -83.8(2) . . . . ? O2 Ho1 C10 O2 -11.4(2) 2_876 . . . ? O8 Ho1 C10 O2 97.3(4) . . . . ? O3 Ho1 C10 O2 174.1(4) . . . . ? N5 Ho1 C10 O2 -158.1(2) . . . . ? O7 Ho1 C10 O2 -88.5(3) . . . . ? N6 Ho1 C10 O2 137.2(2) . . . . ? N7 Ho1 C10 O2 -107.9(8) . . . . ? Ho1 Ho1 C10 O2 -7.63(16) 2_876 . . . ? O6 Ho1 C10 C9 151(3) 2_876 . . . ? O5 Ho1 C10 C9 6(3) . . . . ? O2 Ho1 C10 C9 79(3) 2_876 . . . ? O8 Ho1 C10 C9 -173(3) . . . . ? O3 Ho1 C10 C9 -96(3) . . . . ? O2 Ho1 C10 C9 90(3) . . . . ? N5 Ho1 C10 C9 -68(3) . . . . ? O7 Ho1 C10 C9 1(3) . . . . ? N6 Ho1 C10 C9 -133(3) . . . . ? N7 Ho1 C10 C9 -18(3) . . . . ? Ho1 Ho1 C10 C9 82(3) 2_876 . . . ? C16 C11 C12 C13 -3.5(10) . . . . ? C11 C12 C13 C14 3.1(12) . . . . ? C12 C13 C14 C15 0.5(11) . . . . ? C13 C14 C15 C16 -3.8(8) . . . . ? C12 C11 C16 C15 0.2(8) . . . . ? C12 C11 C16 C17 -178.3(5) . . . . ? C14 C15 C16 C11 3.4(7) . . . . ? C14 C15 C16 C17 -178.0(4) . . . . ? C18 N3 C17 O4 1.1(8) . . . . ? C18 N3 C17 C16 -177.7(4) . . . . ? C11 C16 C17 O4 136.3(5) . . . . ? C15 C16 C17 O4 -42.3(6) . . . . ? C11 C16 C17 N3 -44.9(6) . . . . ? C15 C16 C17 N3 136.6(5) . . . . ? C19 N4 C18 N3 -179.0(3) . . . . ? C19 N4 C18 S2 2.3(5) . . . . ? C17 N3 C18 N4 -8.9(6) . . . . ? C17 N3 C18 S2 170.0(4) . . . . ? C18 N4 C19 C20 79.4(5) . . . . ? Ho1 O5 C20 O6 5.1(6) . . . . ? Ho1 O5 C20 C19 -176.2(2) . . . . ? Ho1 O6 C20 O5 -15.4(6) 2_876 . . . ? Ho1 O6 C20 C19 165.9(2) 2_876 . . . ? N4 C19 C20 O5 19.3(5) . . . . ? N4 C19 C20 O6 -161.9(3) . . . . ? C25 N5 C21 C22 1.3(7) . . . . ? Ho1 N5 C21 C22 -179.3(4) . . . . ? N5 C21 C22 C23 -1.5(9) . . . . ? C21 C22 C23 C24 0.4(9) . . . . ? C22 C23 C24 C25 0.7(8) . . . . ? C22 C23 C24 C31 -179.6(5) . . . . ? C21 N5 C25 C24 -0.1(6) . . . . ? Ho1 N5 C25 C24 -179.5(3) . . . . ? C21 N5 C25 C26 -179.3(4) . . . . ? Ho1 N5 C25 C26 1.2(5) . . . . ? C23 C24 C25 N5 -0.9(7) . . . . ? C31 C24 C25 N5 179.4(4) . . . . ? C23 C24 C25 C26 178.3(4) . . . . ? C31 C24 C25 C26 -1.4(6) . . . . ? C30 N6 C26 C27 -1.1(6) . . . . ? Ho1 N6 C26 C27 -178.3(3) . . . . ? C30 N6 C26 C25 179.0(4) . . . . ? Ho1 N6 C26 C25 1.7(5) . . . . ? N5 C25 C26 N6 -2.0(6) . . . . ? C24 C25 C26 N6 178.8(4) . . . . ? N5 C25 C26 C27 178.1(4) . . . . ? C24 C25 C26 C27 -1.2(6) . . . . ? N6 C26 C27 C28 2.0(6) . . . . ? C25 C26 C27 C28 -178.0(4) . . . . ? N6 C26 C27 C32 -178.2(4) . . . . ? C25 C26 C27 C32 1.7(6) . . . . ? C26 C27 C28 C29 -1.8(7) . . . . ? C32 C27 C28 C29 178.5(4) . . . . ? C27 C28 C29 C30 0.7(7) . . . . ? C26 N6 C30 C29 -0.1(6) . . . . ? Ho1 N6 C30 C29 177.0(3) . . . . ? C28 C29 C30 N6 0.3(7) . . . . ? C23 C24 C31 C32 -176.1(5) . . . . ? C25 C24 C31 C32 3.6(8) . . . . ? C24 C31 C32 C27 -3.1(8) . . . . ? C28 C27 C32 C31 -179.8(5) . . . . ? C26 C27 C32 C31 0.4(7) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N4 H4E S1 0.87(4) 2.72(4) 3.409(4) 137(3) 1_655 N3 H3E S2 0.894(10) 2.82(2) 3.646(4) 154(3) 2_875 N1 H1E O4 0.88(4) 2.10(4) 2.899(5) 150(4) 1_455 O10 H10 O9 0.82 2.10 2.920(6) 174.8 . N4 H4E O4 0.87(4) 2.02(4) 2.668(5) 130(3) . N2 H2E O1 0.92(4) 1.93(4) 2.665(4) 136(3) . N2 H2E S2 0.92(4) 2.75(4) 3.378(4) 126(3) . _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.637 _refine_diff_density_min -0.557 _refine_diff_density_rms 0.092 # Attachment '730775.cif' data_p-1 #TrackingRef '730775.cif' _database_code_depnum_ccdc_archive 'CCDC 730775' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C65 H56 N14 Nd2 O19 S4' _chemical_formula_weight 1753.96 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M p-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.081(2) _cell_length_b 13.384(3) _cell_length_c 14.003(3) _cell_angle_alpha 64.73(3) _cell_angle_beta 77.09(3) _cell_angle_gamma 79.67(3) _cell_volume 1822.2(7) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5098 _cell_measurement_theta_min 1.8143 _cell_measurement_theta_max 27.8924 _exptl_crystal_description Platelike _exptl_crystal_colour Lilac _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.598 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 1.603 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7399 _exptl_absorpt_correction_T_max 0.7950 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22787 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_av_sigmaI/netI 0.0661 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 27.89 _reflns_number_total 8654 _reflns_number_gt 7416 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_data_reduction 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_structure_solution 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics SHELXTL _computing_publication_material 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^)+(0.1000P)^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 ? _refine_ls_number_reflns 8654 _refine_ls_number_parameters 473 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0537 _refine_ls_wR_factor_ref 0.1643 _refine_ls_wR_factor_gt 0.1455 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.052 _refine_ls_shift/su_mean 0.005 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 Nd1 Nd 0.46047(2) 0.115909(19) 0.55993(2) 0.03332(11) Uani 1 1 d . . . S1 S 0.52111(16) 0.33495(14) 0.10642(16) 0.0638(5) Uani 1 1 d . . . S2 S 1.0289(3) -0.2309(2) 0.6769(3) 0.1198(12) Uani 1 1 d . . . O1 O 0.5855(4) 0.2354(3) 0.3896(3) 0.0464(9) Uani 1 1 d . . . O2 O 0.5728(4) 0.0717(3) 0.3932(3) 0.0420(9) Uani 1 1 d . . . O3 O 0.6592(4) 0.0136(3) 0.5895(4) 0.0477(10) Uani 1 1 d . . . O4 O 0.3134(4) 0.1371(3) 0.4475(3) 0.0484(10) Uani 1 1 d . . . O5 O 0.2810(5) 0.0931(4) 0.7105(5) 0.0795(16) Uani 1 1 d . . . O6 O 0.4557(6) 0.0181(5) 0.7629(4) 0.0765(15) Uani 1 1 d . . . O7 O 0.2856(9) 0.0030(6) 0.8792(5) 0.126(3) Uani 1 1 d . . . O8 O 0.7365(5) -0.4740(4) 0.8088(5) 0.0781(15) Uani 1 1 d . . . O9 O 0.8515(5) 0.4804(4) 0.1226(4) 0.0702(14) Uani 1 1 d . . . N1 N 0.5423(5) 0.2399(4) 0.6288(4) 0.0469(11) Uani 1 1 d . . . N2 N 0.3390(5) 0.3138(3) 0.5313(4) 0.0423(10) Uani 1 1 d . . . N3 N 0.3403(8) 0.0380(5) 0.7862(5) 0.074(2) Uani 1 1 d . . . N4 N 0.7259(5) 0.3050(4) 0.1854(4) 0.0436(11) Uani 1 1 d . . . H4A H 0.7914 0.3287 0.1886 0.052 Uiso 1 1 d R . . N5 N 0.6665(5) 0.4862(4) 0.0757(4) 0.0470(11) Uani 1 1 d . . . H5A H 0.6122 0.5303 0.0379 0.056 Uiso 1 1 d R . . N6 N 0.7888(6) -0.2654(5) 0.7355(5) 0.0727(19) Uani 1 1 d . . . H6A H 0.7333 -0.3111 0.7566 0.087 Uiso 1 1 d R . . N7 N 0.9315(6) -0.4200(4) 0.7673(5) 0.0650(16) Uani 1 1 d . . . H7A H 1.0083 -0.4453 0.7701 0.078 Uiso 1 1 d R . . C1 C 0.6160(5) 0.1666(4) 0.3480(4) 0.0364(11) Uani 1 1 d . . . C2 C 0.7054(6) 0.1897(4) 0.2455(5) 0.0434(12) Uani 1 1 d . . . H2A H 0.7845 0.1472 0.2614 0.052 Uiso 1 1 calc R . . H2B H 0.6743 0.1640 0.2012 0.052 Uiso 1 1 calc R . . C3 C 0.6448(5) 0.3755(5) 0.1253(4) 0.0439(12) Uani 1 1 d . . . C4 C 0.7638(6) 0.5350(5) 0.0793(5) 0.0523(15) Uani 1 1 d . . . C5 C 0.7567(8) 0.6561(5) 0.0289(5) 0.0600(18) Uani 1 1 d . . . C6 C 0.8645(9) 0.7071(7) -0.0217(7) 0.088(3) Uani 1 1 d . . . H6B H 0.9392 0.6629 -0.0243 0.105 Uiso 1 1 calc R . . C7 C 0.8663(13) 0.8178(8) -0.0674(9) 0.110(3) Uani 1 1 d . . . H7B H 0.9398 0.8503 -0.1043 0.132 Uiso 1 1 calc R . . C8 C 0.7612(13) 0.8788(8) -0.0584(9) 0.110(3) Uani 1 1 d . . . H8A H 0.7634 0.9553 -0.0872 0.132 Uiso 1 1 calc R . . C9 C 0.6453(12) 0.8365(8) -0.0083(8) 0.110(4) Uani 1 1 d . . . H9A H 0.5724 0.8826 -0.0045 0.132 Uiso 1 1 calc R . . C10 C 0.6464(11) 0.7191(6) 0.0362(7) 0.086(3) Uani 1 1 d . . . H10A H 0.5730 0.6856 0.0698 0.103 Uiso 1 1 calc R . . C11 C 0.6958(5) -0.0862(5) 0.6067(5) 0.0429(13) Uani 1 1 d . . . C12 C 0.7445(9) -0.1493(6) 0.7115(7) 0.080(3) Uani 1 1 d . . . H12A H 0.8122 -0.1118 0.7107 0.097 Uiso 1 1 calc R . . H12B H 0.6788 -0.1458 0.7691 0.097 Uiso 1 1 calc R . . C13 C 0.9071(8) -0.3066(6) 0.7276(7) 0.073(2) Uani 1 1 d . . . C14 C 0.8494(6) -0.4975(6) 0.8030(5) 0.0526(15) Uani 1 1 d . . . C15 C 0.9037(6) -0.6127(5) 0.8328(5) 0.0466(13) Uani 1 1 d . . . C16 C 1.0200(6) -0.6401(6) 0.7848(5) 0.0592(17) Uani 1 1 d . . . H16A H 1.0683 -0.5842 0.7349 0.071 Uiso 1 1 calc R . . C17 C 1.0650(9) -0.7485(7) 0.8095(7) 0.086(3) Uani 1 1 d . . . H17A H 1.1435 -0.7668 0.7772 0.103 Uiso 1 1 calc R . . C18 C 0.9918(11) -0.8307(7) 0.8836(8) 0.094(3) Uani 1 1 d . . . H18A H 1.0215 -0.9047 0.8997 0.113 Uiso 1 1 calc R . . C19 C 0.8767(10) -0.8061(7) 0.9339(7) 0.082(3) Uani 1 1 d . . . H19A H 0.8298 -0.8626 0.9848 0.099 Uiso 1 1 calc R . . C20 C 0.8317(7) -0.6970(7) 0.9083(5) 0.0650(18) Uani 1 1 d . . . H20A H 0.7533 -0.6791 0.9411 0.078 Uiso 1 1 calc R . . C21 C 0.2415(6) 0.3528(5) 0.4802(5) 0.0548(16) Uani 1 1 d . . . H21A H 0.2194 0.3117 0.4485 0.066 Uiso 1 1 calc R . . C22 C 0.1703(7) 0.4540(5) 0.4721(6) 0.0633(18) Uani 1 1 d . . . H22A H 0.1030 0.4793 0.4356 0.076 Uiso 1 1 calc R . . C23 C 0.2027(7) 0.5138(5) 0.5191(6) 0.0635(19) Uani 1 1 d . . . H23A H 0.1564 0.5804 0.5148 0.076 Uiso 1 1 calc R . . C24 C 0.3029(6) 0.4774(4) 0.5730(5) 0.0502(15) Uani 1 1 d . . . C25 C 0.3429(8) 0.5372(5) 0.6218(6) 0.0611(19) Uani 1 1 d . . . H25A H 0.2976 0.6031 0.6209 0.073 Uiso 1 1 calc R . . C26 C 0.4431(7) 0.5009(5) 0.6685(5) 0.0575(18) Uani 1 1 d . . . H26A H 0.4676 0.5433 0.6976 0.069 Uiso 1 1 calc R . . C27 C 0.5145(6) 0.3992(5) 0.6755(5) 0.0514(15) Uani 1 1 d . . . C28 C 0.6180(7) 0.3590(6) 0.7229(6) 0.066(2) Uani 1 1 d . . . H28A H 0.6436 0.3978 0.7552 0.079 Uiso 1 1 calc R . . C29 C 0.6844(8) 0.2627(7) 0.7234(6) 0.073(2) Uani 1 1 d . . . H29A H 0.7555 0.2354 0.7550 0.087 Uiso 1 1 calc R . . C30 C 0.6423(7) 0.2054(6) 0.6746(6) 0.0626(18) Uani 1 1 d . . . H30A H 0.6876 0.1398 0.6748 0.075 Uiso 1 1 calc R . . C31 C 0.4772(6) 0.3365(4) 0.6284(4) 0.0424(12) Uani 1 1 d . . . C32 C 0.3710(5) 0.3757(4) 0.5766(4) 0.0412(12) Uani 1 1 d . . . O10 O 0.0018(16) 0.9022(14) 0.3704(15) 0.131(6) Uani 0.50 1 d P . . H10 H 0.0116 0.9109 0.3077 0.157 Uiso 0.50 1 d PR . . C33 C 0.034(2) 0.796(2) 0.431(2) 0.139(11) Uani 0.50 1 d P . . H33A H 0.0582 0.7548 0.3871 0.208 Uiso 0.50 1 calc PR . . H33B H -0.0350 0.7653 0.4853 0.208 Uiso 0.50 1 calc PR . . H33C H 0.1029 0.7922 0.4643 0.208 Uiso 0.50 1 calc PR . . 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 Nd1 0.04325(18) 0.02280(17) 0.03824(17) -0.01649(12) -0.00954(12) 0.00065(11) S1 0.0528(9) 0.0450(9) 0.0830(12) -0.0104(8) -0.0156(9) -0.0137(7) S2 0.125(2) 0.0557(14) 0.153(3) 0.0094(15) -0.070(2) -0.0219(14) O1 0.067(3) 0.0270(19) 0.047(2) -0.0194(17) 0.0007(19) -0.0093(17) O2 0.059(2) 0.0231(18) 0.045(2) -0.0141(15) -0.0067(18) -0.0074(16) O3 0.050(2) 0.038(2) 0.068(3) -0.029(2) -0.024(2) 0.0056(17) O4 0.056(2) 0.045(2) 0.061(2) -0.035(2) -0.027(2) 0.0092(18) O5 0.076(3) 0.062(3) 0.079(4) -0.029(3) 0.019(3) 0.009(3) O6 0.108(5) 0.069(3) 0.053(3) -0.020(3) -0.013(3) -0.021(3) O7 0.202(8) 0.084(5) 0.066(4) -0.032(3) 0.054(5) -0.038(5) O8 0.064(3) 0.069(3) 0.115(5) -0.054(3) -0.022(3) 0.012(3) O9 0.067(3) 0.049(3) 0.084(4) -0.004(2) -0.028(3) -0.020(2) N1 0.053(3) 0.045(3) 0.052(3) -0.028(2) -0.011(2) -0.003(2) N2 0.057(3) 0.027(2) 0.048(3) -0.022(2) -0.008(2) 0.000(2) N3 0.122(6) 0.043(3) 0.052(3) -0.027(3) 0.020(4) -0.019(4) N4 0.052(3) 0.029(2) 0.044(2) -0.0093(19) -0.007(2) -0.007(2) N5 0.056(3) 0.032(2) 0.047(3) -0.007(2) -0.010(2) -0.009(2) N6 0.094(5) 0.047(3) 0.098(5) -0.037(3) -0.061(4) 0.018(3) N7 0.061(3) 0.042(3) 0.091(4) -0.018(3) -0.037(3) 0.007(3) C1 0.047(3) 0.023(2) 0.038(3) -0.012(2) -0.004(2) -0.004(2) C2 0.054(3) 0.030(3) 0.045(3) -0.015(2) -0.007(3) -0.004(2) C3 0.051(3) 0.037(3) 0.040(3) -0.016(2) 0.005(2) -0.009(2) C4 0.063(4) 0.045(3) 0.045(3) -0.011(3) -0.009(3) -0.015(3) C5 0.094(5) 0.040(3) 0.050(3) -0.010(3) -0.032(4) -0.013(4) C6 0.115(7) 0.062(5) 0.071(5) 0.012(4) -0.043(5) -0.037(5) C7 0.185(11) 0.058(5) 0.090(4) -0.003(4) -0.052(7) -0.055(5) C8 0.185(11) 0.058(5) 0.090(4) -0.003(4) -0.052(7) -0.055(5) C9 0.172(11) 0.073(6) 0.096(7) -0.039(6) -0.057(8) 0.018(7) C10 0.145(9) 0.046(4) 0.070(5) -0.023(4) -0.024(5) -0.012(5) C11 0.038(3) 0.040(3) 0.064(4) -0.032(3) -0.018(3) 0.005(2) C12 0.114(7) 0.052(4) 0.105(6) -0.045(4) -0.074(6) 0.023(4) C13 0.091(6) 0.048(4) 0.090(5) -0.024(4) -0.058(5) 0.012(4) C14 0.049(3) 0.058(4) 0.062(4) -0.034(3) -0.018(3) 0.005(3) C15 0.056(3) 0.046(3) 0.043(3) -0.023(3) -0.011(3) -0.001(3) C16 0.058(4) 0.051(4) 0.055(4) -0.018(3) -0.002(3) 0.007(3) C17 0.098(6) 0.062(5) 0.090(6) -0.036(5) -0.011(5) 0.021(5) C18 0.151(10) 0.051(5) 0.085(6) -0.026(5) -0.045(7) 0.010(5) C19 0.122(8) 0.061(5) 0.062(5) -0.007(4) -0.024(5) -0.037(5) C20 0.072(5) 0.077(5) 0.048(4) -0.028(4) -0.004(3) -0.014(4) C21 0.063(4) 0.046(4) 0.058(4) -0.027(3) -0.018(3) 0.014(3) C22 0.061(4) 0.045(4) 0.074(5) -0.021(3) -0.011(3) 0.014(3) C23 0.077(5) 0.031(3) 0.074(4) -0.026(3) 0.000(4) 0.009(3) C24 0.067(4) 0.028(3) 0.049(3) -0.017(2) 0.010(3) -0.009(3) C25 0.090(5) 0.032(3) 0.061(4) -0.031(3) 0.018(4) -0.012(3) C26 0.081(5) 0.044(4) 0.057(4) -0.036(3) 0.015(3) -0.024(3) C27 0.068(4) 0.040(3) 0.053(3) -0.026(3) 0.002(3) -0.020(3) C28 0.086(5) 0.065(5) 0.071(4) -0.046(4) -0.008(4) -0.030(4) C29 0.079(5) 0.086(6) 0.080(5) -0.050(5) -0.028(4) -0.012(4) C30 0.065(4) 0.061(4) 0.084(5) -0.045(4) -0.023(4) -0.004(3) C31 0.058(3) 0.031(3) 0.039(3) -0.018(2) 0.006(2) -0.016(2) C32 0.055(3) 0.024(2) 0.042(3) -0.017(2) 0.008(2) -0.007(2) O10 0.136(14) 0.122(13) 0.154(15) -0.077(12) -0.004(12) -0.030(11) C33 0.108(17) 0.17(2) 0.20(3) -0.16(2) 0.053(17) -0.051(17) _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 Nd1 O2 2.385(3) 2_656 ? Nd1 O3 2.395(4) . ? Nd1 O4 2.412(4) . ? Nd1 O1 2.495(4) . ? Nd1 O5 2.508(5) . ? Nd1 O6 2.564(5) . ? Nd1 N1 2.609(5) . ? Nd1 O2 2.640(4) . ? Nd1 N2 2.654(4) . ? Nd1 C1 2.941(5) . ? Nd1 N3 2.948(6) . ? Nd1 Nd1 4.0031(11) 2_656 ? S1 C3 1.671(6) . ? S2 C13 1.673(9) . ? O1 C1 1.248(6) . ? O2 C1 1.280(6) . ? O2 Nd1 2.385(3) 2_656 ? O3 C11 1.258(6) . ? O4 C11 1.245(6) 2_656 ? O5 N3 1.253(9) . ? O6 N3 1.257(9) . ? O7 N3 1.229(8) . ? O8 C14 1.228(8) . ? O9 C4 1.214(8) . ? N1 C30 1.316(8) . ? N1 C31 1.361(7) . ? N2 C21 1.333(8) . ? N2 C32 1.367(7) . ? N4 C3 1.328(7) . ? N4 C2 1.440(7) . ? N4 H4A 0.8600 . ? N5 C4 1.377(8) . ? N5 C3 1.383(7) . ? N5 H5A 0.8600 . ? N6 C13 1.328(10) . ? N6 C12 1.458(9) . ? N6 H6A 0.8600 . ? N7 C14 1.358(9) . ? N7 C13 1.373(9) . ? N7 H7A 0.8600 . ? C1 C2 1.495(8) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C4 C5 1.461(9) . ? C5 C10 1.365(12) . ? C5 C6 1.376(11) . ? C6 C7 1.343(12) . ? C6 H6B 0.9300 . ? C7 C8 1.311(17) . ? C7 H7B 0.9300 . ? C8 C9 1.407(16) . ? C8 H8A 0.9300 . ? C9 C10 1.421(12) . ? C9 H9A 0.9300 . ? C10 H10A 0.9300 . ? C11 O4 1.245(6) 2_656 ? C11 C12 1.514(9) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C14 C15 1.464(9) . ? C15 C16 1.379(9) . ? C15 C20 1.398(9) . ? C16 C17 1.364(10) . ? C16 H16A 0.9300 . ? C17 C18 1.384(13) . ? C17 H17A 0.9300 . ? C18 C19 1.370(13) . ? C18 H18A 0.9300 . ? C19 C20 1.372(12) . ? C19 H19A 0.9300 . ? C20 H20A 0.9300 . ? C21 C22 1.413(9) . ? C21 H21A 0.9300 . ? C22 C23 1.364(10) . ? C22 H22A 0.9300 . ? C23 C24 1.381(10) . ? C23 H23A 0.9300 . ? C24 C32 1.419(7) . ? C24 C25 1.426(9) . ? C25 C26 1.325(10) . ? C25 H25A 0.9300 . ? C26 C27 1.422(9) . ? C26 H26A 0.9300 . ? C27 C28 1.363(10) . ? C27 C31 1.424(8) . ? C28 C29 1.363(11) . ? C28 H28A 0.9300 . ? C29 C30 1.410(9) . ? C29 H29A 0.9300 . ? C30 H30A 0.9300 . ? C31 C32 1.422(9) . ? O10 C33 1.34(3) . ? O10 H10 0.8199 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? 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 O2 Nd1 O3 75.22(13) 2_656 . ? O2 Nd1 O4 77.68(13) 2_656 . ? O3 Nd1 O4 134.83(13) . . ? O2 Nd1 O1 125.05(13) 2_656 . ? O3 Nd1 O1 82.33(15) . . ? O4 Nd1 O1 84.56(15) . . ? O2 Nd1 O5 80.47(16) 2_656 . ? O3 Nd1 O5 121.68(18) . . ? O4 Nd1 O5 87.95(19) . . ? O1 Nd1 O5 150.69(15) . . ? O2 Nd1 O6 74.56(15) 2_656 . ? O3 Nd1 O6 72.47(19) . . ? O4 Nd1 O6 132.44(18) . . ? O1 Nd1 O6 142.91(17) . . ? O5 Nd1 O6 50.0(2) . . ? O2 Nd1 N1 141.98(15) 2_656 . ? O3 Nd1 N1 82.23(14) . . ? O4 Nd1 N1 137.44(14) . . ? O1 Nd1 N1 80.57(14) . . ? O5 Nd1 N1 86.08(19) . . ? O6 Nd1 N1 69.60(17) . . ? O2 Nd1 O2 74.50(14) 2_656 . ? O3 Nd1 O2 68.93(13) . . ? O4 Nd1 O2 69.38(13) . . ? O1 Nd1 O2 50.61(11) . . ? O5 Nd1 O2 149.10(17) . . ? O6 Nd1 O2 135.27(17) . . ? N1 Nd1 O2 124.83(14) . . ? O2 Nd1 N2 141.86(14) 2_656 . ? O3 Nd1 N2 141.85(14) . . ? O4 Nd1 N2 76.21(14) . . ? O1 Nd1 N2 79.37(14) . . ? O5 Nd1 N2 71.33(16) . . ? O6 Nd1 N2 104.11(18) . . ? N1 Nd1 N2 61.97(15) . . ? O2 Nd1 N2 120.16(13) . . ? O2 Nd1 C1 100.19(14) 2_656 . ? O3 Nd1 C1 73.20(15) . . ? O4 Nd1 C1 76.93(15) . . ? O1 Nd1 C1 24.86(13) . . ? O5 Nd1 C1 164.27(19) . . ? O6 Nd1 C1 145.46(19) . . ? N1 Nd1 C1 102.06(15) . . ? O2 Nd1 C1 25.80(12) . . ? N2 Nd1 C1 100.41(15) . . ? O2 Nd1 N3 75.90(15) 2_656 . ? O3 Nd1 N3 97.2(2) . . ? O4 Nd1 N3 110.4(2) . . ? O1 Nd1 N3 157.46(16) . . ? O5 Nd1 N3 24.9(2) . . ? O6 Nd1 N3 25.1(2) . . ? N1 Nd1 N3 77.05(18) . . ? O2 Nd1 N3 149.66(14) . . ? N2 Nd1 N3 87.75(17) . . ? C1 Nd1 N3 170.3(2) . . ? O2 Nd1 Nd1 39.46(9) 2_656 2_656 ? O3 Nd1 Nd1 67.10(9) . 2_656 ? O4 Nd1 Nd1 68.94(9) . 2_656 ? O1 Nd1 Nd1 85.62(9) . 2_656 ? O5 Nd1 Nd1 117.85(14) . 2_656 ? O6 Nd1 Nd1 108.05(13) . 2_656 ? N1 Nd1 Nd1 147.79(11) . 2_656 ? O2 Nd1 Nd1 35.04(8) . 2_656 ? N2 Nd1 Nd1 143.13(10) . 2_656 ? C1 Nd1 Nd1 60.77(10) . 2_656 ? N3 Nd1 Nd1 115.09(12) . 2_656 ? C1 O1 Nd1 98.0(3) . . ? C1 O2 Nd1 163.3(4) . 2_656 ? C1 O2 Nd1 90.4(3) . . ? Nd1 O2 Nd1 105.50(14) 2_656 . ? C11 O3 Nd1 130.9(3) . . ? C11 O4 Nd1 132.7(4) 2_656 . ? N3 O5 Nd1 97.6(4) . . ? N3 O6 Nd1 94.8(4) . . ? C30 N1 C31 117.7(5) . . ? C30 N1 Nd1 120.5(4) . . ? C31 N1 Nd1 121.4(4) . . ? C21 N2 C32 117.9(5) . . ? C21 N2 Nd1 122.4(4) . . ? C32 N2 Nd1 119.5(4) . . ? O7 N3 O5 120.4(9) . . ? O7 N3 O6 122.1(9) . . ? O5 N3 O6 117.5(6) . . ? O7 N3 Nd1 176.5(7) . . ? O5 N3 Nd1 57.5(3) . . ? O6 N3 Nd1 60.1(3) . . ? C3 N4 C2 120.9(5) . . ? C3 N4 H4A 119.4 . . ? C2 N4 H4A 119.7 . . ? C4 N5 C3 128.3(5) . . ? C4 N5 H5A 115.9 . . ? C3 N5 H5A 115.8 . . ? C13 N6 C12 125.7(7) . . ? C13 N6 H6A 117.3 . . ? C12 N6 H6A 116.9 . . ? C14 N7 C13 128.1(6) . . ? C14 N7 H7A 115.8 . . ? C13 N7 H7A 116.1 . . ? O1 C1 O2 120.8(5) . . ? O1 C1 C2 122.1(5) . . ? O2 C1 C2 117.0(5) . . ? O1 C1 Nd1 57.1(3) . . ? O2 C1 Nd1 63.8(3) . . ? C2 C1 Nd1 174.6(4) . . ? N4 C2 C1 114.1(5) . . ? N4 C2 H2A 108.7 . . ? C1 C2 H2A 108.7 . . ? N4 C2 H2B 108.7 . . ? C1 C2 H2B 108.7 . . ? H2A C2 H2B 107.6 . . ? N4 C3 N5 117.6(5) . . ? N4 C3 S1 122.6(4) . . ? N5 C3 S1 119.7(5) . . ? O9 C4 N5 121.9(6) . . ? O9 C4 C5 121.2(6) . . ? N5 C4 C5 116.9(6) . . ? C10 C5 C6 119.7(7) . . ? C10 C5 C4 121.2(7) . . ? C6 C5 C4 119.1(8) . . ? C7 C6 C5 122.8(11) . . ? C7 C6 H6B 118.6 . . ? C5 C6 H6B 118.6 . . ? C8 C7 C6 117.8(12) . . ? C8 C7 H7B 121.1 . . ? C6 C7 H7B 121.1 . . ? C7 C8 C9 124.7(10) . . ? C7 C8 H8A 117.7 . . ? C9 C8 H8A 117.7 . . ? C8 C9 C10 115.8(11) . . ? C8 C9 H9A 122.1 . . ? C10 C9 H9A 122.1 . . ? C5 C10 C9 119.2(10) . . ? C5 C10 H10A 120.4 . . ? C9 C10 H10A 120.4 . . ? O4 C11 O3 127.3(5) 2_656 . ? O4 C11 C12 119.2(5) 2_656 . ? O3 C11 C12 113.1(5) . . ? N6 C12 C11 115.6(6) . . ? N6 C12 H12A 108.4 . . ? C11 C12 H12A 108.4 . . ? N6 C12 H12B 108.4 . . ? C11 C12 H12B 108.4 . . ? H12A C12 H12B 107.4 . . ? N6 C13 N7 117.5(7) . . ? N6 C13 S2 124.9(6) . . ? N7 C13 S2 117.5(6) . . ? O8 C14 N7 123.1(6) . . ? O8 C14 C15 121.0(6) . . ? N7 C14 C15 115.9(6) . . ? C16 C15 C20 119.5(6) . . ? C16 C15 C14 122.1(6) . . ? C20 C15 C14 118.3(6) . . ? C17 C16 C15 120.7(7) . . ? C17 C16 H16A 119.6 . . ? C15 C16 H16A 119.6 . . ? C16 C17 C18 118.9(8) . . ? C16 C17 H17A 120.6 . . ? C18 C17 H17A 120.6 . . ? C19 C18 C17 121.8(8) . . ? C19 C18 H18A 119.1 . . ? C17 C18 H18A 119.1 . . ? C18 C19 C20 119.0(8) . . ? C18 C19 H19A 120.5 . . ? C20 C19 H19A 120.5 . . ? C19 C20 C15 120.1(8) . . ? C19 C20 H20A 120.0 . . ? C15 C20 H20A 120.0 . . ? N2 C21 C22 122.7(6) . . ? N2 C21 H21A 118.6 . . ? C22 C21 H21A 118.6 . . ? C23 C22 C21 118.4(7) . . ? C23 C22 H22A 120.8 . . ? C21 C22 H22A 120.8 . . ? C22 C23 C24 121.3(6) . . ? C22 C23 H23A 119.4 . . ? C24 C23 H23A 119.4 . . ? C23 C24 C32 117.1(6) . . ? C23 C24 C25 123.9(6) . . ? C32 C24 C25 119.0(6) . . ? C26 C25 C24 121.5(6) . . ? C26 C25 H25A 119.3 . . ? C24 C25 H25A 119.3 . . ? C25 C26 C27 122.2(6) . . ? C25 C26 H26A 118.9 . . ? C27 C26 H26A 118.9 . . ? C28 C27 C26 124.0(6) . . ? C28 C27 C31 117.9(6) . . ? C26 C27 C31 118.1(6) . . ? C29 C28 C27 120.8(6) . . ? C29 C28 H28A 119.6 . . ? C27 C28 H28A 119.6 . . ? C28 C29 C30 118.2(7) . . ? C28 C29 H29A 120.9 . . ? C30 C29 H29A 120.9 . . ? N1 C30 C29 123.5(7) . . ? N1 C30 H30A 118.2 . . ? C29 C30 H30A 118.2 . . ? N1 C31 C32 118.0(5) . . ? N1 C31 C27 121.9(6) . . ? C32 C31 C27 120.1(5) . . ? N2 C32 C24 122.5(6) . . ? N2 C32 C31 118.4(5) . . ? C24 C32 C31 119.1(5) . . ? C33 O10 H10 109.6 . . ? O10 C33 H33A 109.5 . . ? O10 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? O10 C33 H33C 109.4 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? 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 O2 Nd1 O1 C1 0.4(4) 2_656 . . . ? O3 Nd1 O1 C1 66.2(4) . . . . ? O4 Nd1 O1 C1 -70.5(4) . . . . ? O5 Nd1 O1 C1 -146.4(4) . . . . ? O6 Nd1 O1 C1 113.2(4) . . . . ? N1 Nd1 O1 C1 149.6(4) . . . . ? O2 Nd1 O1 C1 -2.8(3) . . . . ? N2 Nd1 O1 C1 -147.4(4) . . . . ? N3 Nd1 O1 C1 156.4(5) . . . . ? Nd1 Nd1 O1 C1 -1.2(3) 2_656 . . . ? O2 Nd1 O2 C1 -174.7(4) 2_656 . . . ? O3 Nd1 O2 C1 -94.9(3) . . . . ? O4 Nd1 O2 C1 102.9(3) . . . . ? O1 Nd1 O2 C1 2.7(3) . . . . ? O5 Nd1 O2 C1 148.2(4) . . . . ? O6 Nd1 O2 C1 -127.0(3) . . . . ? N1 Nd1 O2 C1 -31.3(4) . . . . ? N2 Nd1 O2 C1 43.8(3) . . . . ? N3 Nd1 O2 C1 -161.7(4) . . . . ? Nd1 Nd1 O2 C1 -174.7(4) 2_656 . . . ? O2 Nd1 O2 Nd1 0.0 2_656 . . 2_656 ? O3 Nd1 O2 Nd1 79.81(16) . . . 2_656 ? O4 Nd1 O2 Nd1 -82.40(16) . . . 2_656 ? O1 Nd1 O2 Nd1 177.4(2) . . . 2_656 ? O5 Nd1 O2 Nd1 -37.1(4) . . . 2_656 ? O6 Nd1 O2 Nd1 47.7(3) . . . 2_656 ? N1 Nd1 O2 Nd1 143.42(16) . . . 2_656 ? N2 Nd1 O2 Nd1 -141.52(15) . . . 2_656 ? C1 Nd1 O2 Nd1 174.7(4) . . . 2_656 ? N3 Nd1 O2 Nd1 13.0(4) . . . 2_656 ? O2 Nd1 O3 C11 7.1(5) 2_656 . . . ? O4 Nd1 O3 C11 -47.9(6) . . . . ? O1 Nd1 O3 C11 -122.3(5) . . . . ? O5 Nd1 O3 C11 75.8(6) . . . . ? O6 Nd1 O3 C11 85.2(5) . . . . ? N1 Nd1 O3 C11 156.2(6) . . . . ? O2 Nd1 O3 C11 -71.7(5) . . . . ? N2 Nd1 O3 C11 175.9(5) . . . . ? C1 Nd1 O3 C11 -98.6(5) . . . . ? N3 Nd1 O3 C11 80.4(5) . . . . ? Nd1 Nd1 O3 C11 -33.8(5) 2_656 . . . ? O2 Nd1 O4 C11 -42.1(6) 2_656 . . 2_656 ? O3 Nd1 O4 C11 12.1(7) . . . 2_656 ? O1 Nd1 O4 C11 85.6(6) . . . 2_656 ? O5 Nd1 O4 C11 -122.8(6) . . . 2_656 ? O6 Nd1 O4 C11 -97.4(6) . . . 2_656 ? N1 Nd1 O4 C11 155.3(5) . . . 2_656 ? O2 Nd1 O4 C11 35.8(5) . . . 2_656 ? N2 Nd1 O4 C11 165.9(6) . . . 2_656 ? C1 Nd1 O4 C11 61.6(6) . . . 2_656 ? N3 Nd1 O4 C11 -111.8(6) . . . 2_656 ? Nd1 Nd1 O4 C11 -1.8(5) 2_656 . . 2_656 ? O2 Nd1 O5 N3 77.0(4) 2_656 . . . ? O3 Nd1 O5 N3 11.1(5) . . . . ? O4 Nd1 O5 N3 154.9(4) . . . . ? O1 Nd1 O5 N3 -130.1(4) . . . . ? O6 Nd1 O5 N3 -0.8(4) . . . . ? N1 Nd1 O5 N3 -67.3(4) . . . . ? O2 Nd1 O5 N3 113.1(5) . . . . ? N2 Nd1 O5 N3 -129.0(5) . . . . ? C1 Nd1 O5 N3 170.8(4) . . . . ? Nd1 Nd1 O5 N3 90.0(4) 2_656 . . . ? O2 Nd1 O6 N3 -89.6(4) 2_656 . . . ? O3 Nd1 O6 N3 -168.7(4) . . . . ? O4 Nd1 O6 N3 -33.2(5) . . . . ? O1 Nd1 O6 N3 141.9(4) . . . . ? O5 Nd1 O6 N3 0.8(4) . . . . ? N1 Nd1 O6 N3 103.3(4) . . . . ? O2 Nd1 O6 N3 -137.4(4) . . . . ? N2 Nd1 O6 N3 50.9(4) . . . . ? C1 Nd1 O6 N3 -175.2(3) . . . . ? Nd1 Nd1 O6 N3 -110.8(4) 2_656 . . . ? O2 Nd1 N1 C30 41.2(6) 2_656 . . . ? O3 Nd1 N1 C30 -12.4(5) . . . . ? O4 Nd1 N1 C30 -167.0(5) . . . . ? O1 Nd1 N1 C30 -95.9(5) . . . . ? O5 Nd1 N1 C30 110.3(5) . . . . ? O6 Nd1 N1 C30 61.7(5) . . . . ? O2 Nd1 N1 C30 -70.0(6) . . . . ? N2 Nd1 N1 C30 -178.8(6) . . . . ? C1 Nd1 N1 C30 -83.3(5) . . . . ? N3 Nd1 N1 C30 86.8(5) . . . . ? Nd1 Nd1 N1 C30 -30.0(6) 2_656 . . . ? O2 Nd1 N1 C31 -132.3(4) 2_656 . . . ? O3 Nd1 N1 C31 174.1(4) . . . . ? O4 Nd1 N1 C31 19.5(5) . . . . ? O1 Nd1 N1 C31 90.6(4) . . . . ? O5 Nd1 N1 C31 -63.2(4) . . . . ? O6 Nd1 N1 C31 -111.8(5) . . . . ? O2 Nd1 N1 C31 116.6(4) . . . . ? N2 Nd1 N1 C31 7.7(4) . . . . ? C1 Nd1 N1 C31 103.2(4) . . . . ? N3 Nd1 N1 C31 -86.7(4) . . . . ? Nd1 Nd1 N1 C31 156.5(3) 2_656 . . . ? O2 Nd1 N2 C21 -42.3(6) 2_656 . . . ? O3 Nd1 N2 C21 155.4(4) . . . . ? O4 Nd1 N2 C21 5.8(5) . . . . ? O1 Nd1 N2 C21 92.7(5) . . . . ? O5 Nd1 N2 C21 -86.8(5) . . . . ? O6 Nd1 N2 C21 -125.1(5) . . . . ? N1 Nd1 N2 C21 177.6(5) . . . . ? O2 Nd1 N2 C21 61.6(5) . . . . ? C1 Nd1 N2 C21 79.4(5) . . . . ? N3 Nd1 N2 C21 -105.9(5) . . . . ? Nd1 Nd1 N2 C21 25.0(6) 2_656 . . . ? O2 Nd1 N2 C32 133.0(4) 2_656 . . . ? O3 Nd1 N2 C32 -29.4(5) . . . . ? O4 Nd1 N2 C32 -179.0(4) . . . . ? O1 Nd1 N2 C32 -92.0(4) . . . . ? O5 Nd1 N2 C32 88.5(4) . . . . ? O6 Nd1 N2 C32 50.1(4) . . . . ? N1 Nd1 N2 C32 -7.1(4) . . . . ? O2 Nd1 N2 C32 -123.2(4) . . . . ? C1 Nd1 N2 C32 -105.3(4) . . . . ? N3 Nd1 N2 C32 69.4(4) . . . . ? Nd1 Nd1 N2 C32 -159.7(3) 2_656 . . . ? Nd1 O5 N3 O7 -176.7(6) . . . . ? Nd1 O5 N3 O6 1.4(7) . . . . ? Nd1 O6 N3 O7 176.7(6) . . . . ? Nd1 O6 N3 O5 -1.3(7) . . . . ? O2 Nd1 N3 O7 -45(11) 2_656 . . . ? O3 Nd1 N3 O7 -117(11) . . . . ? O4 Nd1 N3 O7 26(11) . . . . ? O1 Nd1 N3 O7 155(10) . . . . ? O5 Nd1 N3 O7 53(11) . . . . ? O6 Nd1 N3 O7 -128(11) . . . . ? N1 Nd1 N3 O7 162(11) . . . . ? O2 Nd1 N3 O7 -58(11) . . . . ? N2 Nd1 N3 O7 101(11) . . . . ? C1 Nd1 N3 O7 -112(11) . . . . ? Nd1 Nd1 N3 O7 -49(11) 2_656 . . . ? O2 Nd1 N3 O5 -97.8(4) 2_656 . . . ? O3 Nd1 N3 O5 -170.5(4) . . . . ? O4 Nd1 N3 O5 -26.9(5) . . . . ? O1 Nd1 N3 O5 102.2(6) . . . . ? O6 Nd1 N3 O5 178.6(7) . . . . ? N1 Nd1 N3 O5 109.2(4) . . . . ? O2 Nd1 N3 O5 -110.7(5) . . . . ? N2 Nd1 N3 O5 47.4(4) . . . . ? C1 Nd1 N3 O5 -165.0(8) . . . . ? Nd1 Nd1 N3 O5 -102.5(4) 2_656 . . . ? O2 Nd1 N3 O6 83.6(4) 2_656 . . . ? O3 Nd1 N3 O6 10.9(4) . . . . ? O4 Nd1 N3 O6 154.5(4) . . . . ? O1 Nd1 N3 O6 -76.3(6) . . . . ? O5 Nd1 N3 O6 -178.6(7) . . . . ? N1 Nd1 N3 O6 -69.4(4) . . . . ? O2 Nd1 N3 O6 70.7(6) . . . . ? N2 Nd1 N3 O6 -131.1(4) . . . . ? C1 Nd1 N3 O6 16.4(11) . . . . ? Nd1 Nd1 N3 O6 78.9(4) 2_656 . . . ? Nd1 O1 C1 O2 5.1(6) . . . . ? Nd1 O1 C1 C2 -173.7(5) . . . . ? Nd1 O2 C1 O1 -166.7(9) 2_656 . . . ? Nd1 O2 C1 O1 -4.8(5) . . . . ? Nd1 O2 C1 C2 12.1(16) 2_656 . . . ? Nd1 O2 C1 C2 174.1(4) . . . . ? Nd1 O2 C1 Nd1 -161.9(13) 2_656 . . . ? O2 Nd1 C1 O1 -179.7(3) 2_656 . . . ? O3 Nd1 C1 O1 -108.7(4) . . . . ? O4 Nd1 C1 O1 105.6(4) . . . . ? O5 Nd1 C1 O1 89.3(7) . . . . ? O6 Nd1 C1 O1 -102.2(4) . . . . ? N1 Nd1 C1 O1 -30.7(4) . . . . ? O2 Nd1 C1 O1 175.1(6) . . . . ? N2 Nd1 C1 O1 32.6(4) . . . . ? N3 Nd1 C1 O1 -114.4(9) . . . . ? Nd1 Nd1 C1 O1 178.6(4) 2_656 . . . ? O2 Nd1 C1 O2 5.2(4) 2_656 . . . ? O3 Nd1 C1 O2 76.2(3) . . . . ? O4 Nd1 C1 O2 -69.5(3) . . . . ? O1 Nd1 C1 O2 -175.1(6) . . . . ? O5 Nd1 C1 O2 -85.8(6) . . . . ? O6 Nd1 C1 O2 82.7(4) . . . . ? N1 Nd1 C1 O2 154.2(3) . . . . ? N2 Nd1 C1 O2 -142.5(3) . . . . ? N3 Nd1 C1 O2 70.5(10) . . . . ? Nd1 Nd1 C1 O2 3.5(3) 2_656 . . . ? O2 Nd1 C1 C2 -96(4) 2_656 . . . ? O3 Nd1 C1 C2 -25(4) . . . . ? O4 Nd1 C1 C2 -170(4) . . . . ? O1 Nd1 C1 C2 84(4) . . . . ? O5 Nd1 C1 C2 173(3) . . . . ? O6 Nd1 C1 C2 -18(4) . . . . ? N1 Nd1 C1 C2 53(4) . . . . ? O2 Nd1 C1 C2 -101(4) . . . . ? N2 Nd1 C1 C2 117(4) . . . . ? N3 Nd1 C1 C2 -30(4) . . . . ? Nd1 Nd1 C1 C2 -97(4) 2_656 . . . ? C3 N4 C2 C1 -79.8(7) . . . . ? O1 C1 C2 N4 -16.1(8) . . . . ? O2 C1 C2 N4 165.1(5) . . . . ? Nd1 C1 C2 N4 -97(4) . . . . ? C2 N4 C3 N5 175.7(5) . . . . ? C2 N4 C3 S1 -5.2(8) . . . . ? C4 N5 C3 N4 0.7(9) . . . . ? C4 N5 C3 S1 -178.4(5) . . . . ? C3 N5 C4 O9 6.3(11) . . . . ? C3 N5 C4 C5 -173.4(6) . . . . ? O9 C4 C5 C10 -141.3(8) . . . . ? N5 C4 C5 C10 38.4(10) . . . . ? O9 C4 C5 C6 35.1(11) . . . . ? N5 C4 C5 C6 -145.1(7) . . . . ? C10 C5 C6 C7 -1.7(13) . . . . ? C4 C5 C6 C7 -178.2(8) . . . . ? C5 C6 C7 C8 3.3(16) . . . . ? C6 C7 C8 C9 -3.0(18) . . . . ? C7 C8 C9 C10 1.0(17) . . . . ? C6 C5 C10 C9 -0.4(12) . . . . ? C4 C5 C10 C9 176.1(7) . . . . ? C8 C9 C10 C5 0.7(13) . . . . ? Nd1 O3 C11 O4 52.4(9) . . . 2_656 ? Nd1 O3 C11 C12 -121.5(6) . . . . ? C13 N6 C12 C11 104.3(9) . . . . ? O4 C11 C12 N6 5.8(11) 2_656 . . . ? O3 C11 C12 N6 -179.7(7) . . . . ? C12 N6 C13 N7 171.4(7) . . . . ? C12 N6 C13 S2 -6.3(12) . . . . ? C14 N7 C13 N6 8.7(12) . . . . ? C14 N7 C13 S2 -173.4(6) . . . . ? C13 N7 C14 O8 -3.6(13) . . . . ? C13 N7 C14 C15 175.2(7) . . . . ? O8 C14 C15 C16 149.2(7) . . . . ? N7 C14 C15 C16 -29.6(9) . . . . ? O8 C14 C15 C20 -27.2(10) . . . . ? N7 C14 C15 C20 153.9(6) . . . . ? C20 C15 C16 C17 0.4(10) . . . . ? C14 C15 C16 C17 -176.0(7) . . . . ? C15 C16 C17 C18 0.2(13) . . . . ? C16 C17 C18 C19 -1.2(14) . . . . ? C17 C18 C19 C20 1.6(14) . . . . ? C18 C19 C20 C15 -0.9(12) . . . . ? C16 C15 C20 C19 -0.1(10) . . . . ? C14 C15 C20 C19 176.4(6) . . . . ? C32 N2 C21 C22 -0.5(9) . . . . ? Nd1 N2 C21 C22 174.8(5) . . . . ? N2 C21 C22 C23 -0.3(11) . . . . ? C21 C22 C23 C24 0.4(11) . . . . ? C22 C23 C24 C32 0.4(10) . . . . ? C22 C23 C24 C25 178.7(6) . . . . ? C23 C24 C25 C26 -177.0(6) . . . . ? C32 C24 C25 C26 1.3(9) . . . . ? C24 C25 C26 C27 -1.9(10) . . . . ? C25 C26 C27 C28 -179.9(7) . . . . ? C25 C26 C27 C31 1.3(9) . . . . ? C26 C27 C28 C29 -177.7(7) . . . . ? C31 C27 C28 C29 1.0(10) . . . . ? C27 C28 C29 C30 -0.6(12) . . . . ? C31 N1 C30 C29 0.4(11) . . . . ? Nd1 N1 C30 C29 -173.3(6) . . . . ? C28 C29 C30 N1 -0.1(12) . . . . ? C30 N1 C31 C32 178.4(6) . . . . ? Nd1 N1 C31 C32 -7.9(7) . . . . ? C30 N1 C31 C27 0.0(9) . . . . ? Nd1 N1 C31 C27 173.6(4) . . . . ? C28 C27 C31 N1 -0.7(9) . . . . ? C26 C27 C31 N1 178.1(5) . . . . ? C28 C27 C31 C32 -179.1(6) . . . . ? C26 C27 C31 C32 -0.3(8) . . . . ? C21 N2 C32 C24 1.3(8) . . . . ? Nd1 N2 C32 C24 -174.1(4) . . . . ? C21 N2 C32 C31 -178.0(5) . . . . ? Nd1 N2 C32 C31 6.5(6) . . . . ? C23 C24 C32 N2 -1.3(8) . . . . ? C25 C24 C32 N2 -179.7(5) . . . . ? C23 C24 C32 C31 178.1(5) . . . . ? C25 C24 C32 C31 -0.3(8) . . . . ? N1 C31 C32 N2 0.8(8) . . . . ? C27 C31 C32 N2 179.2(5) . . . . ? N1 C31 C32 C24 -178.6(5) . . . . ? C27 C31 C32 C24 -0.2(8) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N4 H4A O9 0.86 2.01 2.662(6) 132.2 . N6 H6A O8 0.86 1.98 2.655(8) 134.9 . N6 H6A S1 0.86 3.02 3.681(8) 135.4 2_656 N4 H4A S2 0.86 2.80 3.439(6) 132.0 2_756 N7 H7A O9 0.86 2.25 2.951(7) 138.3 2_756 N5 H5A S1 0.86 2.60 3.454(5) 169.5 2_665 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.89 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.170 _refine_diff_density_min -1.262 _refine_diff_density_rms 0.194 # Attachment '730777.cif' data_152 _database_code_depnum_ccdc_archive 'CCDC 730777' #TrackingRef '730777.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C99 H113 Cu18 N18 O46 S9' _chemical_formula_weight 3723.33 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' 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' S S 0.1246 0.1234 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.9022(17) _cell_length_b 23.706(2) _cell_length_c 24.274(3) _cell_angle_alpha 77.651(3) _cell_angle_beta 87.562(4) _cell_angle_gamma 79.089(4) _cell_volume 8225.5(16) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 650 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25.1 _exptl_crystal_description PRISMATIC _exptl_crystal_colour 'Dark green' _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.503 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3734 _exptl_absorpt_coefficient_mu 2.458 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7911 _exptl_absorpt_correction_T_max 0.8276 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Bruker _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56644 _diffrn_reflns_av_R_equivalents 0.0377 _diffrn_reflns_av_sigmaI/netI 0.0662 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 25.00 _reflns_number_total 28449 _reflns_number_gt 21880 _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. 168 restrains were used to restrain the Uij of atoms C55, C56, C57, C58, C59, C60, C98, C99, C100, O11, O14, O33, O40, O7, O25, C79, C41, O33 O 35 and O36. But the Uij values of some atoms are still deviation from standard value, indicating as A-level alerts in the cif. Almost all atomic sites have been identified. But the disorder of a few crystal lattice solvent are so strong, we have to deal with them by Platon. The details please see finality of the cif. ; _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^)+(0.1015P)^2^+8.6661P] 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 28449 _refine_ls_number_parameters 1720 _refine_ls_number_restraints 168 _refine_ls_R_factor_all 0.0798 _refine_ls_R_factor_gt 0.0638 _refine_ls_wR_factor_ref 0.1839 _refine_ls_wR_factor_gt 0.1713 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.053 _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 O35 O -0.079(5) 0.499(3) 0.151(2) 0.153(3) Uani 0(2) 1 d P A 1 H7W H -0.0817 0.4632 0.1537 0.230 Uiso 0(2) 1 d PR A 1 H8W H -0.0278 0.4845 0.1377 0.230 Uiso 0(2) 1 d PR A 1 O35' O -0.0782(18) 0.4990(9) 0.1507(8) 0.153(3) Uani 1(2) 1 d P A 2 H7E H -0.0814 0.4631 0.1536 0.230 Uiso 1(2) 1 d PR A 2 H8F H -0.0274 0.4844 0.1376 0.230 Uiso 1(2) 1 d PR A 2 C1 C 0.4357(3) 0.0818(2) 0.3636(2) 0.0314(12) Uani 1 1 d . . . C2 C 0.3618(3) 0.1262(2) 0.3846(2) 0.0362(13) Uani 1 1 d . . . H2A H 0.3817 0.1346 0.4190 0.043 Uiso 1 1 calc R . . H2B H 0.3506 0.1626 0.3565 0.043 Uiso 1 1 calc R . . C3 C 0.2014(3) 0.1324(2) 0.40785(19) 0.0300(12) Uani 1 1 d . . . C4 C 0.1077(3) 0.0628(2) 0.40282(19) 0.0282(11) Uani 1 1 d . . . C5 C 0.0127(3) 0.0519(2) 0.4036(2) 0.0280(11) Uani 1 1 d . . . C6 C -0.0430(3) 0.0538(2) 0.4504(2) 0.0312(12) Uani 1 1 d . . . H6A H -0.0225 0.0648 0.4815 0.037 Uiso 1 1 calc R . . C7 C -0.1292(4) 0.0395(2) 0.4514(3) 0.0441(15) Uani 1 1 d . . . H7A H -0.1665 0.0407 0.4830 0.053 Uiso 1 1 calc R . . C8 C -0.1587(4) 0.0233(2) 0.4047(3) 0.0497(16) Uani 1 1 d . . . H8A H -0.2162 0.0134 0.4051 0.060 Uiso 1 1 calc R . . C9 C -0.1051(4) 0.0218(3) 0.3583(3) 0.0526(17) Uani 1 1 d . . . H9A H -0.1262 0.0109 0.3273 0.063 Uiso 1 1 calc R . . C10 C -0.0189(4) 0.0364(2) 0.3568(2) 0.0399(14) Uani 1 1 d . . . H10A H 0.0174 0.0358 0.3247 0.048 Uiso 1 1 calc R . . C11 C -0.1010(3) 0.0734(2) 0.69263(19) 0.0298(12) Uani 1 1 d . . . C12 C -0.0856(3) 0.1021(2) 0.63180(19) 0.0293(11) Uani 1 1 d . . . H12A H -0.0882 0.0748 0.6076 0.035 Uiso 1 1 calc R . . H12B H -0.1330 0.1364 0.6200 0.035 Uiso 1 1 calc R . . C13 C 0.0316(3) 0.1480(2) 0.57900(19) 0.0254(11) Uani 1 1 d . . . C14 C 0.1785(3) 0.1526(2) 0.6118(2) 0.0286(11) Uani 1 1 d . . . C15 C 0.2698(3) 0.1672(2) 0.5969(2) 0.0316(12) Uani 1 1 d . . . C16 C 0.3126(3) 0.1600(2) 0.5468(2) 0.0386(14) Uani 1 1 d . . . H16A H 0.2837 0.1455 0.5210 0.046 Uiso 1 1 calc R . . C17 C 0.3980(4) 0.1741(3) 0.5347(2) 0.0500(17) Uani 1 1 d . . . H17A H 0.4274 0.1684 0.5012 0.060 Uiso 1 1 calc R . . C18 C 0.4392(4) 0.1965(2) 0.5727(2) 0.0421(15) Uani 1 1 d . . . H18A H 0.4952 0.2080 0.5634 0.051 Uiso 1 1 calc R . . C19 C 0.4002(4) 0.2026(2) 0.6235(3) 0.0438(15) Uani 1 1 d . . . H19A H 0.4300 0.2163 0.6494 0.053 Uiso 1 1 calc R . . C20 C 0.3154(4) 0.1878(2) 0.6354(2) 0.0428(14) Uani 1 1 d . . . H20A H 0.2878 0.1917 0.6698 0.051 Uiso 1 1 calc R . . C21 C 0.2637(5) 0.3289(3) 0.6601(3) 0.0591(19) Uani 1 1 d . . . C22 C 0.2135(4) 0.3284(3) 0.6057(3) 0.0489(16) Uani 1 1 d . . . H22A H 0.1991 0.3680 0.5831 0.059 Uiso 1 1 calc R . . H22B H 0.2524 0.3039 0.5836 0.059 Uiso 1 1 calc R . . C23 C 0.0757(4) 0.3007(2) 0.5819(2) 0.0349(13) Uani 1 1 d . . . C24 C -0.0370(4) 0.2651(2) 0.6451(2) 0.0405(14) Uani 1 1 d . . . C25 C -0.1335(4) 0.2566(3) 0.6515(2) 0.0471(16) Uani 1 1 d . . . C26 C -0.2005(4) 0.2902(3) 0.6155(3) 0.0539(17) Uani 1 1 d . . . H26A H -0.1857 0.3192 0.5862 0.065 Uiso 1 1 calc R . . C27 C -0.2898(5) 0.2817(3) 0.6220(3) 0.064(2) Uani 1 1 d . . . H27A H -0.3350 0.3049 0.5974 0.077 Uiso 1 1 calc R . . C28 C -0.3113(5) 0.2374(3) 0.6661(3) 0.077(2) Uani 1 1 d . . . H28A H -0.3711 0.2311 0.6712 0.093 Uiso 1 1 calc R . . C29 C -0.2445(5) 0.2037(3) 0.7014(3) 0.076(2) Uani 1 1 d . . . H29A H -0.2590 0.1739 0.7300 0.091 Uiso 1 1 calc R . . C30 C -0.1565(5) 0.2128(3) 0.6960(3) 0.0593(19) Uani 1 1 d . . . H30A H -0.1121 0.1902 0.7214 0.071 Uiso 1 1 calc R . . C31 C -0.4448(4) 0.4311(3) 0.4522(3) 0.069(2) Uani 1 1 d . . . C32 C -0.3553(4) 0.3872(3) 0.4583(3) 0.0566(18) Uani 1 1 d . . . H32A H -0.3528 0.3606 0.4949 0.068 Uiso 1 1 calc R . . H32B H -0.3506 0.3642 0.4293 0.068 Uiso 1 1 calc R . . C33 C -0.1960(3) 0.3926(2) 0.4537(2) 0.0334(12) Uani 1 1 d . . . C34 C -0.1282(4) 0.4777(2) 0.4307(2) 0.0371(13) Uani 1 1 d . . . C35 C -0.0417(4) 0.5005(2) 0.4161(2) 0.0429(14) Uani 1 1 d . . . C36 C 0.0389(4) 0.4757(3) 0.4463(3) 0.0461(15) Uani 1 1 d . . . H36A H 0.0402 0.4433 0.4759 0.055 Uiso 1 1 calc R . . C37 C 0.1173(4) 0.4994(3) 0.4319(3) 0.0558(17) Uani 1 1 d . . . H37A H 0.1717 0.4818 0.4509 0.067 Uiso 1 1 calc R . . C38 C 0.1148(5) 0.5482(3) 0.3902(4) 0.071(2) Uani 1 1 d . . . H38A H 0.1672 0.5644 0.3816 0.085 Uiso 1 1 calc R . . C39 C 0.0346(5) 0.5741(3) 0.3602(4) 0.079(3) Uani 1 1 d . . . H39A H 0.0338 0.6071 0.3315 0.094 Uiso 1 1 calc R . . C40 C -0.0440(5) 0.5505(3) 0.3733(3) 0.063(2) Uani 1 1 d . . . H40A H -0.0979 0.5680 0.3537 0.076 Uiso 1 1 calc R . . C41 C 0.0986(7) 0.5189(5) 0.2444(5) 0.1300(14) Uani 1 1 d U . . C42 C 0.0976(5) 0.4580(3) 0.2810(3) 0.068(2) Uani 1 1 d . . . H42A H 0.1401 0.4286 0.2659 0.082 Uiso 1 1 calc R . . H42B H 0.1160 0.4566 0.3191 0.082 Uiso 1 1 calc R . . C43 C -0.0157(4) 0.3999(2) 0.3149(2) 0.0343(12) Uani 1 1 d . . . C44 C -0.1753(4) 0.4215(2) 0.2940(2) 0.0442(15) Uani 1 1 d . . . C45 C -0.2642(4) 0.4018(3) 0.3029(3) 0.0461(15) Uani 1 1 d . . . C46 C -0.2718(4) 0.3431(3) 0.3090(3) 0.0541(17) Uani 1 1 d . . . H46A H -0.2195 0.3148 0.3081 0.065 Uiso 1 1 calc R . . C47 C -0.3573(4) 0.3263(3) 0.3164(3) 0.066(2) Uani 1 1 d . . . H47A H -0.3621 0.2872 0.3200 0.079 Uiso 1 1 calc R . . C48 C -0.4326(5) 0.3676(4) 0.3181(4) 0.080(3) Uani 1 1 d . . . H48A H -0.4895 0.3567 0.3234 0.096 Uiso 1 1 calc R . . C49 C -0.4263(5) 0.4258(4) 0.3122(4) 0.080(3) Uani 1 1 d . . . H49A H -0.4790 0.4537 0.3134 0.096 Uiso 1 1 calc R . . C50 C -0.3443(4) 0.4429(3) 0.3046(3) 0.066(2) Uani 1 1 d . . . H50A H -0.3412 0.4824 0.3004 0.079 Uiso 1 1 calc R . . C51 C -0.1953(3) 0.1247(2) 0.2536(2) 0.0315(12) Uani 1 1 d . . . C52 C -0.1749(3) 0.1631(2) 0.2918(2) 0.0323(12) Uani 1 1 d . . . H52A H -0.2237 0.1969 0.2896 0.039 Uiso 1 1 calc R . . H52B H -0.1704 0.1412 0.3306 0.039 Uiso 1 1 calc R . . C53 C -0.0471(3) 0.2070(2) 0.30640(19) 0.0275(11) Uani 1 1 d . . . C54 C 0.0692(4) 0.2318(2) 0.2404(2) 0.0403(14) Uani 1 1 d . . . C55 C 0.1432(5) 0.2677(4) 0.2271(3) 0.0728(4) Uani 1 1 d U . . C56 C 0.2111(5) 0.2639(4) 0.2620(3) 0.0726(5) Uani 1 1 d U . . H56A H 0.2124 0.2377 0.2966 0.087 Uiso 1 1 calc R . . C57 C 0.2817(5) 0.2971(4) 0.2499(3) 0.0736(5) Uani 1 1 d U . . H57A H 0.3307 0.2912 0.2743 0.088 Uiso 1 1 calc R . . C58 C 0.2744(5) 0.3386(4) 0.2003(3) 0.0752(5) Uani 1 1 d U . . H58A H 0.3187 0.3619 0.1915 0.090 Uiso 1 1 calc R . . C59 C 0.2039(5) 0.3465(4) 0.1636(3) 0.0758(5) Uani 1 1 d U . . H59A H 0.1991 0.3758 0.1311 0.091 Uiso 1 1 calc R . . C60 C 0.1372(5) 0.3087(4) 0.1761(3) 0.0746(5) Uani 1 1 d U . . H60A H 0.0909 0.3116 0.1506 0.090 Uiso 1 1 calc R . . C61 C 0.0855(3) 0.0842(2) 0.1611(2) 0.0302(11) Uani 1 1 d . . . C62 C 0.1586(3) 0.0700(2) 0.1180(2) 0.0330(12) Uani 1 1 d . . . H62A H 0.1309 0.0612 0.0862 0.040 Uiso 1 1 calc R . . H62B H 0.1875 0.1038 0.1043 0.040 Uiso 1 1 calc R . . C63 C 0.3042(3) 0.0058(2) 0.11748(18) 0.0292(11) Uani 1 1 d . . . C64 C 0.3609(3) -0.0818(2) 0.1852(2) 0.0315(12) Uani 1 1 d . . . C65 C 0.4359(4) -0.1332(2) 0.1974(2) 0.0341(13) Uani 1 1 d . . . C66 C 0.5216(4) -0.1289(3) 0.2098(2) 0.0441(15) Uani 1 1 d . . . H66A H 0.5347 -0.0923 0.2104 0.053 Uiso 1 1 calc R . . C67 C 0.5907(4) -0.1785(3) 0.2217(3) 0.0546(18) Uani 1 1 d . . . H67A H 0.6491 -0.1743 0.2300 0.066 Uiso 1 1 calc R . . C68 C 0.5740(4) -0.2324(3) 0.2214(3) 0.0501(17) Uani 1 1 d . . . H68A H 0.6208 -0.2651 0.2293 0.060 Uiso 1 1 calc R . . C69 C 0.4879(5) -0.2389(3) 0.2095(3) 0.0594(19) Uani 1 1 d . . . H69A H 0.4759 -0.2760 0.2094 0.071 Uiso 1 1 calc R . . C70 C 0.4178(4) -0.1892(3) 0.1973(3) 0.0473(16) Uani 1 1 d . . . H70A H 0.3593 -0.1934 0.1892 0.057 Uiso 1 1 calc R . . C71 C 0.8192(3) -0.0532(2) 0.21924(18) 0.0284(11) Uani 1 1 d . . . C72 C 0.7526(3) -0.0512(2) 0.1736(2) 0.0287(11) Uani 1 1 d . . . H72A H 0.7846 -0.0520 0.1381 0.034 Uiso 1 1 calc R . . H72B H 0.7229 -0.0851 0.1831 0.034 Uiso 1 1 calc R . . C73 C 0.6209(3) 0.0146(2) 0.13141(18) 0.0269(11) Uani 1 1 d . . . C74 C 0.5642(3) 0.1126(2) 0.13910(19) 0.0290(12) Uani 1 1 d . . . C75 C 0.4973(4) 0.1679(2) 0.1178(2) 0.0385(14) Uani 1 1 d . . . C76 C 0.5284(5) 0.2215(3) 0.1043(3) 0.0534(17) Uani 1 1 d . . . H76A H 0.5898 0.2221 0.1090 0.064 Uiso 1 1 calc R . . C77 C 0.4694(5) 0.2729(3) 0.0842(3) 0.066(2) Uani 1 1 d . . . H77A H 0.4905 0.3081 0.0735 0.079 Uiso 1 1 calc R . . C78 C 0.3756(7) 0.2711(3) 0.0802(4) 0.091(3) Uani 1 1 d . . . H78A H 0.3341 0.3057 0.0675 0.109 Uiso 1 1 calc R . . C79 C 0.3459(5) 0.2194(3) 0.0947(4) 0.081(2) Uani 1 1 d U . . H79A H 0.2839 0.2191 0.0924 0.098 Uiso 1 1 calc R . . C80 C 0.4057(4) 0.1671(3) 0.1127(3) 0.0575(17) Uani 1 1 d . . . H80A H 0.3845 0.1317 0.1213 0.069 Uiso 1 1 calc R . . C81 C 0.4390(6) -0.3024(3) 0.0596(4) 0.085(3) Uani 1 1 d . . . C82 C 0.4655(5) -0.2417(3) 0.0528(3) 0.061(2) Uani 1 1 d . . . H82A H 0.4840 -0.2363 0.0889 0.074 Uiso 1 1 calc R . . H82B H 0.5162 -0.2385 0.0267 0.074 Uiso 1 1 calc R . . C83 C 0.3925(4) -0.1424(2) 0.0196(2) 0.0369(13) Uani 1 1 d . . . C84 C 0.2444(4) -0.1072(3) -0.0206(2) 0.0408(14) Uani 1 1 d . . . C85 C 0.1738(4) -0.0542(3) -0.0458(2) 0.0393(13) Uani 1 1 d . . . C86 C 0.1492(3) -0.0070(2) -0.0203(2) 0.0374(13) Uani 1 1 d . . . H86A H 0.1780 -0.0065 0.0128 0.045 Uiso 1 1 calc R . . C87 C 0.0820(4) 0.0396(3) -0.0435(3) 0.0524(17) Uani 1 1 d . . . H87A H 0.0655 0.0714 -0.0261 0.063 Uiso 1 1 calc R . . C88 C 0.0392(4) 0.0388(3) -0.0929(3) 0.0581(19) Uani 1 1 d . . . H88A H -0.0059 0.0702 -0.1088 0.070 Uiso 1 1 calc R . . C89 C 0.0636(4) -0.0084(3) -0.1183(3) 0.0480(16) Uani 1 1 d . . . H89A H 0.0353 -0.0089 -0.1516 0.058 Uiso 1 1 calc R . . C90 C 0.1285(4) -0.0539(3) -0.0950(2) 0.0422(14) Uani 1 1 d . . . H90A H 0.1436 -0.0860 -0.1122 0.051 Uiso 1 1 calc R . . C91 C 0.3827(6) -0.0122(4) 0.5129(4) 0.104(3) Uani 1 1 d . . . H91A H 0.3882 -0.0409 0.5478 0.155 Uiso 1 1 calc R . . H91B H 0.3543 0.0254 0.5199 0.155 Uiso 1 1 calc R . . H91C H 0.4423 -0.0100 0.4970 0.155 Uiso 1 1 calc R . . C92 C 0.3902(4) -0.0910(2) 0.3518(3) 0.0427(14) Uani 1 1 d . . . H92A H 0.3785 -0.1276 0.3455 0.064 Uiso 1 1 calc R . . H92B H 0.4346 -0.0985 0.3812 0.064 Uiso 1 1 calc R . . H92C H 0.4131 -0.0695 0.3177 0.064 Uiso 1 1 calc R . . C96 C 0.2512(4) 0.1059(3) 0.2507(3) 0.0530(17) Uani 1 1 d . . . H96A H 0.2904 0.1225 0.2707 0.079 Uiso 1 1 calc R . . H96B H 0.1892 0.1160 0.2629 0.079 Uiso 1 1 calc R . . H96C H 0.2556 0.1213 0.2110 0.079 Uiso 1 1 calc R . . C97 C 0.6266(4) -0.0317(2) 0.3232(2) 0.0426(14) Uani 1 1 d . . . H97A H 0.5780 -0.0390 0.3495 0.064 Uiso 1 1 calc R . . H97B H 0.6806 -0.0317 0.3434 0.064 Uiso 1 1 calc R . . H97C H 0.6389 -0.0619 0.3017 0.064 Uiso 1 1 calc R . . C98 C 0.1866(10) -0.1537(7) 0.1179(6) 0.175(6) Uani 1 1 d U . . H98A H 0.1552 -0.1565 0.1534 0.263 Uiso 1 1 d R . . H98B H 0.1475 -0.1283 0.0888 0.263 Uiso 1 1 d R . . H98C H 0.2409 -0.1380 0.1200 0.263 Uiso 1 1 d R . . C99 C 0.2404(9) 0.1886(6) 0.9135(6) 0.163(5) Uani 1 1 d U . . H99A H 0.2965 0.1860 0.8925 0.245 Uiso 1 1 calc R . . H99B H 0.2290 0.1498 0.9288 0.245 Uiso 1 1 calc R . . H99C H 0.2451 0.2082 0.9437 0.245 Uiso 1 1 calc R . . C103 C 0.8872(8) 0.3525(4) 0.1855(4) 0.127(4) Uani 1 1 d . . . H10E H 0.9415 0.3615 0.1987 0.191 Uiso 1 1 calc R . . H10F H 0.8695 0.3200 0.2116 0.191 Uiso 1 1 calc R . . H10G H 0.8389 0.3862 0.1822 0.191 Uiso 1 1 calc R . . C104 C 0.2872(5) 0.8265(3) 0.4991(4) 0.074(2) Uani 1 1 d . . . H10H H 0.2477 0.8322 0.5305 0.111 Uiso 1 1 calc R . . H10I H 0.3092 0.7852 0.5017 0.111 Uiso 1 1 calc R . . H10J H 0.2539 0.8426 0.4645 0.111 Uiso 1 1 calc R . . Cu1 Cu 0.01745(4) 0.17325(3) 0.43708(2) 0.02646(13) Uani 1 1 d . . . Cu2 Cu 0.12293(4) 0.22023(3) 0.49486(2) 0.02812(14) Uani 1 1 d . . . Cu3 Cu -0.05942(4) 0.27269(3) 0.52106(3) 0.03205(15) Uani 1 1 d . . . Cu4 Cu -0.00398(4) 0.35769(3) 0.44780(3) 0.03070(14) Uani 1 1 d . . . Cu5 Cu -0.09779(4) 0.30957(3) 0.37840(3) 0.03057(14) Uani 1 1 d . . . Cu6 Cu 0.07442(4) 0.25950(3) 0.35686(2) 0.02892(14) Uani 1 1 d . . . Cu7 Cu 0.29599(4) 0.02170(3) 0.38519(3) 0.03328(15) Uani 1 1 d . . . Cu8 Cu 0.06231(4) 0.10499(3) 0.69772(2) 0.02997(14) Uani 1 1 d . . . Cu9 Cu 0.12107(7) 0.27464(4) 0.70085(3) 0.0646(2) Uani 1 1 d . . . Cu10 Cu -0.32176(5) 0.50209(3) 0.44605(3) 0.04885(19) Uani 1 1 d . . . Cu11 Cu -0.07923(7) 0.51080(4) 0.23840(4) 0.0762(3) Uani 1 1 d . . . Cu12 Cu -0.04431(4) 0.16254(3) 0.20434(2) 0.03235(15) Uani 1 1 d . . . Cu13 Cu 0.19926(4) -0.01245(3) 0.22034(2) 0.03063(15) Uani 1 1 d . . . Cu14 Cu 0.70698(4) 0.05286(3) 0.21715(2) 0.02825(14) Uani 1 1 d . . . Cu15 Cu 0.47341(4) -0.05418(3) 0.08443(2) 0.02749(14) Uani 1 1 d . . . Cu16 Cu 0.47479(4) 0.06272(3) 0.05427(2) 0.02855(14) Uani 1 1 d . . . Cu17 Cu 0.35659(4) -0.01831(3) -0.00412(2) 0.02844(14) Uani 1 1 d . . . Cu18 Cu 0.28295(7) -0.22995(4) 0.01770(5) 0.0780(3) Uani 1 1 d . . . N1 N 0.2778(3) 0.10209(18) 0.39524(18) 0.0320(10) Uani 1 1 d . . . N2 N 0.1190(3) 0.11357(17) 0.41529(16) 0.0276(9) Uani 1 1 d . . . N3 N 0.0038(3) 0.11943(17) 0.62686(15) 0.0267(9) Uani 1 1 d . . . N4 N 0.1173(3) 0.16227(17) 0.57035(16) 0.0258(9) Uani 1 1 d . . . N5 N 0.1295(3) 0.3056(2) 0.62118(19) 0.0424(12) Uani 1 1 d . . . N6 N -0.0086(3) 0.28514(18) 0.59327(17) 0.0354(11) Uani 1 1 d . . . N7 N -0.2797(3) 0.4197(2) 0.4528(2) 0.0415(12) Uani 1 1 d . . . N8 N -0.1207(3) 0.41963(17) 0.44641(17) 0.0317(10) Uani 1 1 d . . . N9 N 0.0055(3) 0.4459(2) 0.2811(2) 0.0509(14) Uani 1 1 d . A . N10 N -0.1018(3) 0.38545(19) 0.31875(17) 0.0352(11) Uani 1 1 d . . . N11 N -0.0879(3) 0.18238(17) 0.27411(16) 0.0279(9) Uani 1 1 d . . . N12 N 0.0330(3) 0.22897(18) 0.29228(16) 0.0292(10) Uani 1 1 d . . . N13 N 0.2264(3) 0.02035(18) 0.14336(16) 0.0287(10) Uani 1 1 d . . . N14 N 0.3696(3) -0.04201(18) 0.13784(15) 0.0270(9) Uani 1 1 d . . . N15 N 0.6843(3) 0.00279(17) 0.16843(15) 0.0264(9) Uani 1 1 d . . . N16 N 0.5558(3) 0.06507(17) 0.12016(15) 0.0257(9) Uani 1 1 d . . . N17 N 0.3862(3) -0.1970(2) 0.0314(2) 0.0462(13) Uani 1 1 d . . . N18 N 0.3208(3) -0.09722(19) -0.00074(16) 0.0322(10) Uani 1 1 d . . . S1 S 0.19373(8) 0.20696(5) 0.41394(5) 0.0277(3) Uani 1 1 d . . . S2 S -0.04478(8) 0.17466(5) 0.52214(5) 0.0251(3) Uani 1 1 d . . . S3 S 0.10874(8) 0.31326(5) 0.51036(5) 0.0311(3) Uani 1 1 d . . . S4 S -0.17221(8) 0.31572(5) 0.46064(5) 0.0300(3) Uani 1 1 d . . . S5 S 0.06553(8) 0.35326(5) 0.36259(5) 0.0302(3) Uani 1 1 d . . . S6 S -0.09322(8) 0.21598(5) 0.37261(5) 0.0257(3) Uani 1 1 d . . . S7 S 0.32961(8) 0.04797(5) 0.05191(4) 0.0266(3) Uani 1 1 d . . . S8 S 0.61419(8) -0.03650(5) 0.08874(5) 0.0266(3) Uani 1 1 d . . . S9 S 0.49634(9) -0.12039(5) 0.02951(5) 0.0301(3) Uani 1 1 d . . . O1 O 0.4195(2) 0.03156(15) 0.36400(15) 0.0363(9) Uani 1 1 d . . . O2 O 0.5105(2) 0.09721(17) 0.34856(17) 0.0431(10) Uani 1 1 d . . . O3 O 0.1680(2) 0.02318(14) 0.38835(15) 0.0358(9) Uani 1 1 d . . . O4 O -0.0427(2) 0.07234(15) 0.72906(13) 0.0328(8) Uani 1 1 d . . . O5 O -0.1709(2) 0.05117(15) 0.70329(13) 0.0311(8) Uani 1 1 d . . . O6 O 0.1658(2) 0.13364(16) 0.66439(14) 0.0352(9) Uani 1 1 d . . . O7 O 0.2316(4) 0.3036(2) 0.7058(2) 0.0791(16) Uani 1 1 d U . . O8 O 0.3326(4) 0.3511(2) 0.6554(2) 0.0786(16) Uani 1 1 d . . . O9 O 0.0106(3) 0.2494(2) 0.69097(17) 0.0664(14) Uani 1 1 d . . . O10 O -0.4440(3) 0.4852(2) 0.4439(2) 0.0668(14) Uani 1 1 d . . . O11 O -0.5167(3) 0.4095(2) 0.4574(3) 0.0924(17) Uani 1 1 d U . . O12 O -0.2011(3) 0.51592(16) 0.42651(19) 0.0498(11) Uani 1 1 d . . . O13 O 0.0249(4) 0.5490(3) 0.2216(4) 0.152(3) Uani 1 1 d . A . O14 O 0.1754(5) 0.5333(3) 0.2363(3) 0.1325(14) Uani 1 1 d U . . O15 O -0.1785(3) 0.47332(19) 0.2633(2) 0.0639(14) Uani 1 1 d . A . O16 O -0.1412(2) 0.11628(15) 0.21308(13) 0.0315(8) Uani 1 1 d . . . O17 O -0.2651(2) 0.10283(15) 0.26487(14) 0.0324(8) Uani 1 1 d . . . O18 O 0.0463(3) 0.21102(18) 0.20021(15) 0.0453(10) Uani 1 1 d . . . O19 O 0.0232(2) 0.12669(15) 0.14496(13) 0.0325(8) Uani 1 1 d . . . O20 O 0.0932(2) 0.05282(15) 0.21017(13) 0.0310(8) Uani 1 1 d . . . O21 O 0.2953(2) -0.07919(16) 0.22091(14) 0.0379(9) Uani 1 1 d . . . O22 O 0.8080(2) -0.01308(15) 0.24620(13) 0.0305(8) Uani 1 1 d . . . O23 O 0.8824(2) -0.09790(15) 0.22921(13) 0.0321(8) Uani 1 1 d . . . O24 O 0.6239(2) 0.11758(15) 0.17249(14) 0.0352(9) Uani 1 1 d . . . O25 O 0.3591(4) -0.3043(2) 0.0454(3) 0.100(2) Uani 1 1 d U . . O26 O 0.4997(5) -0.3446(2) 0.0779(3) 0.119(3) Uani 1 1 d . . . O27 O 0.2235(3) -0.15648(19) -0.02231(19) 0.0583(12) Uani 1 1 d . . . O28 O 0.3300(3) -0.02851(19) 0.47568(17) 0.0527(12) Uani 1 1 d . . . H28B H 0.3063 -0.0626 0.4884 0.063 Uiso 1 1 calc R . . O29 O 0.3075(2) -0.05722(14) 0.36790(14) 0.0327(8) Uani 1 1 d . . . H29B H 0.2550 -0.0735 0.3705 0.039 Uiso 1 1 calc R . . O30 O 0.1624(3) 0.2069(2) 0.76792(19) 0.0669(14) Uani 1 1 d . . . O31 O 0.0442(5) 0.3247(3) 0.7643(2) 0.118(3) Uani 1 1 d . . . H1W H -0.0019 0.3158 0.7836 0.177 Uiso 1 1 d R . . H2W H 0.0749 0.3448 0.7786 0.177 Uiso 1 1 d R . . O32 O -0.3685(4) 0.5852(2) 0.4380(3) 0.112(2) Uani 1 1 d . . . H3W H -0.4013 0.5868 0.4673 0.167 Uiso 1 1 d R . . H4W H -0.3581 0.6086 0.4077 0.167 Uiso 1 1 d R . . O33 O -0.3379(4) 0.4953(3) 0.5452(2) 0.0997(18) Uani 1 1 d U . . H5W H -0.3408 0.4622 0.5665 0.150 Uiso 1 1 d R . . H6W H -0.3814 0.5245 0.5442 0.150 Uiso 1 1 d R . . O34 O -0.1649(4) 0.5876(2) 0.2171(3) 0.108(2) Uani 1 1 d . A . O36 O -0.1318(3) 0.2323(2) 0.1373(2) 0.0690(10) Uani 1 1 d U . . H36B H -0.1072 0.2513 0.1088 0.083 Uiso 1 1 d R . . O37 O 0.2786(3) 0.04344(16) 0.26207(15) 0.0389(9) Uani 1 1 d . . . H37 H 0.3276 0.0252 0.2859 0.047 Uiso 1 1 calc R . . O38 O 0.6005(2) 0.02375(15) 0.28635(13) 0.0321(8) Uani 1 1 d . . . H38B H 0.5439 0.0474 0.2894 0.038 Uiso 1 1 calc R . . O39 O 0.2055(6) -0.2135(4) 0.1046(3) 0.176(4) Uani 1 1 d . . . H39B H 0.1927 -0.2428 0.1286 0.211 Uiso 1 1 d R . . O40 O 0.1874(5) -0.2664(3) -0.0047(4) 0.144(3) Uani 1 1 d U . . O42 O 0.1620(8) 0.2230(3) 0.8749(3) 0.193(5) Uani 1 1 d . . . H42 H 0.1626 0.2091 0.8467 0.290 Uiso 1 1 d R . . O43 O 0.5272(5) 0.2090(4) 0.4166(3) 0.176(4) Uani 1 1 d . . . H9W H 0.4948 0.2353 0.3923 0.264 Uiso 1 1 d R . . H10W H 0.5639 0.1899 0.3964 0.264 Uiso 1 1 d R . . O44 O 0.9044(5) 0.3377(3) 0.1319(3) 0.105(2) Uani 1 1 d . . . H44 H 0.9579 0.3173 0.1326 0.158 Uiso 1 1 d R . . O45 O 0.3606(3) 0.8545(2) 0.4998(2) 0.0649(14) Uani 1 1 d . . . H45 H 0.3930 0.8378 0.5271 0.097 Uiso 1 1 calc R . . O50 O 0.9859(6) 0.1888(5) 0.0298(3) 0.202(5) Uani 1 1 d . . . H11W H 0.9967 0.1702 0.0635 0.302 Uiso 1 1 d R . . H12W H 0.9523 0.2224 0.0275 0.302 Uiso 1 1 d R . . O52 O 0.6570(7) 0.6036(3) 0.2488(4) 0.210(4) Uani 1 1 d . . . H13W H 0.7127 0.5984 0.2386 0.315 Uiso 1 1 d R . . H14W H 0.6590 0.6175 0.2782 0.315 Uiso 1 1 d R . . C100 C -0.2290(5) 0.2366(4) 0.1372(3) 0.0777(12) Uani 1 1 d U . . H10B H -0.2435 0.1979 0.1469 0.117 Uiso 1 1 calc R . . H10C H -0.2525 0.2558 0.1004 0.117 Uiso 1 1 calc R . . H10D H -0.2561 0.2589 0.1643 0.117 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 O35 0.224(9) 0.126(6) 0.095(5) -0.013(5) -0.005(6) -0.006(6) O35' 0.224(9) 0.126(6) 0.095(5) -0.013(5) -0.005(6) -0.006(6) C1 0.020(2) 0.044(3) 0.032(3) -0.012(2) 0.002(2) -0.004(2) C2 0.024(2) 0.039(3) 0.046(3) -0.018(2) 0.001(2) 0.000(2) C3 0.029(2) 0.035(3) 0.024(2) -0.0066(19) 0.004(2) -0.001(2) C4 0.027(2) 0.031(2) 0.024(2) -0.0050(19) 0.0004(19) 0.000(2) C5 0.031(2) 0.021(2) 0.028(2) -0.0035(19) -0.003(2) 0.001(2) C6 0.031(2) 0.024(2) 0.037(3) -0.006(2) 0.004(2) -0.001(2) C7 0.034(3) 0.031(3) 0.062(4) -0.002(3) 0.005(3) -0.002(2) C8 0.033(3) 0.037(3) 0.080(4) -0.018(3) -0.015(3) 0.000(2) C9 0.042(3) 0.052(3) 0.060(4) -0.021(3) -0.030(3) 0.017(3) C10 0.039(3) 0.037(3) 0.038(3) -0.012(2) -0.010(2) 0.015(2) C11 0.033(3) 0.031(2) 0.022(2) -0.0084(19) -0.004(2) 0.006(2) C12 0.024(2) 0.038(3) 0.027(2) -0.010(2) 0.0090(19) -0.007(2) C13 0.021(2) 0.031(2) 0.022(2) -0.0082(18) -0.0008(18) 0.0037(19) C14 0.028(2) 0.026(2) 0.027(2) -0.0045(19) 0.000(2) 0.005(2) C15 0.030(2) 0.024(2) 0.034(3) 0.002(2) -0.004(2) 0.001(2) C16 0.027(3) 0.046(3) 0.039(3) -0.006(2) -0.006(2) 0.001(2) C17 0.035(3) 0.071(4) 0.036(3) -0.004(3) -0.002(3) 0.000(3) C18 0.025(3) 0.045(3) 0.053(3) 0.000(3) -0.004(2) -0.009(2) C19 0.033(3) 0.043(3) 0.056(3) -0.016(3) -0.006(3) 0.000(2) C20 0.039(3) 0.045(3) 0.043(3) -0.011(3) -0.003(3) -0.001(3) C21 0.062(4) 0.043(3) 0.071(4) -0.001(3) -0.025(4) -0.013(3) C22 0.059(4) 0.034(3) 0.055(4) -0.012(3) -0.016(3) -0.004(3) C23 0.044(3) 0.028(2) 0.031(3) -0.013(2) -0.006(2) 0.005(2) C24 0.058(3) 0.039(3) 0.023(2) -0.007(2) 0.002(2) -0.003(3) C25 0.058(4) 0.042(3) 0.035(3) -0.011(2) 0.015(3) 0.004(3) C26 0.059(4) 0.059(4) 0.047(3) -0.016(3) 0.019(3) -0.020(3) C27 0.059(4) 0.081(5) 0.056(4) -0.017(3) 0.017(3) -0.025(4) C28 0.074(5) 0.076(4) 0.100(5) -0.049(4) 0.042(4) -0.031(4) C29 0.090(5) 0.045(4) 0.090(5) -0.015(3) 0.056(4) -0.016(4) C30 0.077(4) 0.043(3) 0.051(4) -0.009(3) 0.022(3) 0.000(3) C31 0.021(3) 0.094(5) 0.110(5) -0.066(4) -0.001(3) -0.004(3) C32 0.034(3) 0.059(4) 0.082(4) -0.036(3) 0.003(3) 0.000(3) C33 0.033(3) 0.033(3) 0.035(3) -0.013(2) -0.001(2) 0.000(2) C34 0.035(3) 0.034(3) 0.041(3) -0.011(2) -0.002(2) 0.002(2) C35 0.049(3) 0.031(3) 0.050(3) -0.018(2) 0.008(3) 0.000(2) C36 0.046(3) 0.040(3) 0.054(3) -0.018(3) 0.006(3) -0.004(3) C37 0.048(3) 0.045(3) 0.080(4) -0.026(3) 0.009(3) -0.013(3) C38 0.055(4) 0.046(4) 0.116(6) -0.025(4) 0.025(4) -0.014(3) C39 0.071(5) 0.042(4) 0.109(6) 0.004(4) 0.031(4) -0.007(4) C40 0.051(4) 0.046(4) 0.079(5) 0.004(3) 0.006(4) 0.004(3) C41 0.102(2) 0.113(2) 0.157(2) 0.041(2) -0.006(2) -0.054(2) C42 0.059(4) 0.049(4) 0.088(5) 0.016(4) -0.009(4) -0.022(3) C43 0.041(3) 0.028(2) 0.032(3) -0.003(2) 0.002(2) -0.005(2) C44 0.046(3) 0.039(3) 0.041(3) 0.002(2) 0.000(3) -0.002(3) C45 0.035(3) 0.048(3) 0.050(3) -0.012(3) -0.007(3) 0.010(3) C46 0.034(3) 0.061(4) 0.071(4) -0.026(3) -0.015(3) -0.001(3) C47 0.036(3) 0.078(5) 0.087(5) -0.024(4) -0.006(3) -0.008(3) C48 0.040(4) 0.099(6) 0.098(6) -0.022(5) -0.010(4) -0.005(4) C49 0.038(4) 0.073(5) 0.116(7) -0.008(5) -0.009(4) 0.011(4) C50 0.043(4) 0.055(4) 0.086(5) -0.002(4) -0.004(4) 0.008(3) C51 0.030(3) 0.037(3) 0.026(2) -0.010(2) -0.004(2) 0.004(2) C52 0.026(2) 0.046(3) 0.026(2) -0.015(2) 0.004(2) -0.001(2) C53 0.027(2) 0.028(2) 0.021(2) -0.0015(19) -0.0021(19) 0.006(2) C54 0.038(3) 0.050(3) 0.035(3) -0.017(2) 0.015(2) -0.010(3) C55 0.0699(7) 0.0837(7) 0.0692(7) -0.0163(7) 0.0152(7) -0.0280(7) C56 0.0696(7) 0.0841(7) 0.0688(7) -0.0166(7) 0.0149(7) -0.0286(7) C57 0.0707(7) 0.0848(7) 0.0699(7) -0.0164(7) 0.0148(7) -0.0285(7) C58 0.0719(7) 0.0853(7) 0.0719(7) -0.0153(7) 0.0149(7) -0.0281(7) C59 0.0723(7) 0.0855(7) 0.0725(7) -0.0143(7) 0.0148(7) -0.0276(7) C60 0.0713(8) 0.0847(8) 0.0712(8) -0.0149(8) 0.0148(8) -0.0277(8) C61 0.030(2) 0.035(3) 0.028(2) -0.014(2) 0.001(2) -0.004(2) C62 0.033(3) 0.040(3) 0.022(2) -0.006(2) 0.006(2) 0.000(2) C63 0.036(3) 0.037(3) 0.016(2) -0.0083(19) -0.0033(19) -0.006(2) C64 0.032(3) 0.039(3) 0.026(2) -0.016(2) 0.005(2) -0.003(2) C65 0.040(3) 0.035(3) 0.023(2) 0.000(2) 0.002(2) -0.004(2) C66 0.042(3) 0.041(3) 0.042(3) -0.002(2) -0.001(3) 0.003(3) C67 0.044(3) 0.059(4) 0.048(4) 0.000(3) -0.006(3) 0.010(3) C68 0.052(4) 0.036(3) 0.050(3) -0.003(3) -0.001(3) 0.015(3) C69 0.065(4) 0.040(3) 0.072(4) -0.019(3) 0.017(3) -0.003(3) C70 0.039(3) 0.049(3) 0.052(3) -0.015(3) 0.003(3) 0.002(3) C71 0.027(2) 0.041(3) 0.016(2) -0.0052(19) 0.0052(18) -0.005(2) C72 0.022(2) 0.036(3) 0.029(2) -0.011(2) -0.0027(19) -0.001(2) C73 0.027(2) 0.036(2) 0.017(2) -0.0103(18) 0.0099(18) -0.004(2) C74 0.026(2) 0.037(3) 0.021(2) -0.0045(19) 0.0070(19) -0.001(2) C75 0.054(3) 0.036(3) 0.024(2) -0.012(2) -0.008(2) 0.004(3) C76 0.065(4) 0.045(3) 0.048(3) -0.008(3) -0.003(3) -0.005(3) C77 0.083(5) 0.042(4) 0.062(4) -0.006(3) -0.006(4) 0.011(4) C78 0.123(7) 0.049(4) 0.086(6) -0.013(4) -0.045(5) 0.029(5) C79 0.062(4) 0.073(4) 0.109(5) -0.045(4) -0.029(4) 0.024(3) C80 0.046(3) 0.050(3) 0.081(4) -0.038(3) -0.026(3) 0.012(3) C81 0.111(7) 0.035(4) 0.101(6) 0.006(4) -0.030(5) -0.008(4) C82 0.081(5) 0.037(3) 0.064(4) -0.004(3) -0.003(4) -0.012(3) C83 0.047(3) 0.042(3) 0.026(2) -0.014(2) -0.004(2) -0.009(2) C84 0.042(3) 0.050(3) 0.038(3) -0.017(2) 0.000(2) -0.018(3) C85 0.035(3) 0.057(3) 0.030(3) -0.008(2) 0.005(2) -0.019(3) C86 0.025(2) 0.059(3) 0.034(3) -0.019(2) 0.004(2) -0.013(2) C87 0.032(3) 0.078(4) 0.047(3) -0.022(3) 0.003(3) -0.003(3) C88 0.026(3) 0.092(5) 0.053(4) -0.011(3) -0.001(3) -0.008(3) C89 0.037(3) 0.069(4) 0.041(3) -0.008(3) -0.011(3) -0.018(3) C90 0.043(3) 0.054(3) 0.036(3) -0.008(2) 0.003(2) -0.027(3) C91 0.113(6) 0.126(7) 0.083(6) -0.001(5) -0.035(5) -0.067(6) C92 0.033(3) 0.041(3) 0.055(3) -0.020(3) 0.001(3) 0.001(2) C96 0.050(4) 0.050(4) 0.052(4) -0.004(3) -0.005(3) 0.002(3) C97 0.038(3) 0.042(3) 0.044(3) -0.008(2) 0.005(3) 0.000(3) C98 0.166(8) 0.185(9) 0.158(8) -0.020(7) -0.001(7) -0.009(7) C99 0.161(8) 0.161(8) 0.148(8) -0.020(6) -0.008(6) 0.009(6) C103 0.161(10) 0.112(7) 0.101(7) -0.064(6) -0.002(7) 0.044(7) C104 0.052(4) 0.077(5) 0.099(6) -0.021(4) -0.006(4) -0.023(4) Cu1 0.0250(3) 0.0313(3) 0.0210(3) -0.0069(2) 0.0027(2) 0.0010(2) Cu2 0.0287(3) 0.0299(3) 0.0245(3) -0.0064(2) 0.0014(2) -0.0020(2) Cu3 0.0324(3) 0.0314(3) 0.0302(3) -0.0080(2) -0.0025(3) 0.0017(3) Cu4 0.0261(3) 0.0317(3) 0.0322(3) -0.0082(2) -0.0020(2) 0.0021(3) Cu5 0.0308(3) 0.0293(3) 0.0308(3) -0.0099(2) 0.0028(2) 0.0000(3) Cu6 0.0285(3) 0.0286(3) 0.0287(3) -0.0076(2) 0.0005(2) -0.0011(2) Cu7 0.0275(3) 0.0306(3) 0.0400(3) -0.0106(3) 0.0060(3) 0.0012(3) Cu8 0.0286(3) 0.0391(3) 0.0194(3) -0.0046(2) -0.0018(2) -0.0004(3) Cu9 0.0833(6) 0.0757(6) 0.0366(4) -0.0133(4) -0.0149(4) -0.0146(5) Cu10 0.0378(4) 0.0396(4) 0.0660(5) -0.0197(3) 0.0013(3) 0.0101(3) Cu11 0.0789(6) 0.0534(5) 0.0814(6) 0.0245(5) -0.0253(5) -0.0135(5) Cu12 0.0345(3) 0.0398(3) 0.0238(3) -0.0129(2) 0.0044(2) -0.0032(3) Cu13 0.0291(3) 0.0392(3) 0.0194(3) -0.0029(2) 0.0048(2) -0.0007(3) Cu14 0.0272(3) 0.0370(3) 0.0216(3) -0.0132(2) -0.0024(2) -0.0002(3) Cu15 0.0264(3) 0.0358(3) 0.0190(3) -0.0078(2) 0.0008(2) -0.0005(2) Cu16 0.0276(3) 0.0364(3) 0.0197(3) -0.0047(2) -0.0022(2) -0.0019(3) Cu17 0.0311(3) 0.0361(3) 0.0180(3) -0.0088(2) 0.0006(2) -0.0027(3) Cu18 0.0876(6) 0.0513(5) 0.0973(7) 0.0027(5) -0.0225(6) -0.0341(5) N1 0.0209(19) 0.034(2) 0.041(2) -0.0116(18) 0.0040(18) -0.0029(17) N2 0.027(2) 0.032(2) 0.0235(19) -0.0076(16) 0.0021(16) -0.0031(17) N3 0.026(2) 0.032(2) 0.0191(18) -0.0034(16) -0.0013(16) 0.0023(17) N4 0.0219(19) 0.027(2) 0.0240(19) -0.0027(16) -0.0019(16) 0.0038(16) N5 0.049(3) 0.039(2) 0.039(2) -0.015(2) -0.013(2) 0.001(2) N6 0.040(2) 0.034(2) 0.032(2) -0.0146(18) 0.0025(19) 0.0027(19) N7 0.025(2) 0.049(3) 0.054(3) -0.026(2) -0.003(2) 0.004(2) N8 0.034(2) 0.025(2) 0.035(2) -0.0102(17) -0.0004(18) 0.0014(18) N9 0.053(3) 0.049(3) 0.047(3) 0.002(2) -0.004(2) -0.013(2) N10 0.035(2) 0.042(2) 0.028(2) -0.0080(18) -0.0053(18) -0.004(2) N11 0.030(2) 0.028(2) 0.026(2) -0.0094(16) 0.0006(17) -0.0005(17) N12 0.029(2) 0.034(2) 0.0244(19) -0.0089(16) 0.0013(17) -0.0013(18) N13 0.025(2) 0.037(2) 0.0205(19) -0.0059(16) 0.0023(16) 0.0027(18) N14 0.0252(19) 0.036(2) 0.0170(18) -0.0019(16) -0.0020(16) -0.0015(17) N15 0.0228(19) 0.036(2) 0.0195(18) -0.0074(16) 0.0007(16) -0.0007(17) N16 0.027(2) 0.034(2) 0.0152(17) -0.0125(15) -0.0005(15) 0.0037(17) N17 0.049(3) 0.045(3) 0.045(3) -0.005(2) -0.003(2) -0.013(2) N18 0.035(2) 0.040(2) 0.024(2) -0.0073(17) -0.0007(17) -0.0105(19) S1 0.0267(6) 0.0284(6) 0.0257(6) -0.0060(5) 0.0017(5) 0.0003(5) S2 0.0248(5) 0.0292(6) 0.0186(5) -0.0053(4) -0.0003(4) 0.0018(5) S3 0.0301(6) 0.0279(6) 0.0345(6) -0.0074(5) -0.0042(5) -0.0009(5) S4 0.0279(6) 0.0308(6) 0.0302(6) -0.0097(5) 0.0013(5) 0.0002(5) S5 0.0300(6) 0.0290(6) 0.0298(6) -0.0054(5) 0.0002(5) -0.0014(5) S6 0.0260(6) 0.0294(6) 0.0214(5) -0.0098(4) 0.0016(4) 0.0001(5) S7 0.0275(6) 0.0349(6) 0.0156(5) -0.0070(4) 0.0011(4) 0.0003(5) S8 0.0280(6) 0.0347(6) 0.0160(5) -0.0082(4) -0.0002(4) -0.0001(5) S9 0.0349(6) 0.0341(6) 0.0199(5) -0.0067(5) -0.0001(5) -0.0016(5) O1 0.0289(18) 0.0381(19) 0.042(2) -0.0138(16) 0.0048(15) -0.0019(16) O2 0.0279(18) 0.047(2) 0.056(2) -0.0188(18) 0.0099(17) -0.0056(17) O3 0.0314(18) 0.0294(17) 0.046(2) -0.0156(15) 0.0061(16) 0.0031(15) O4 0.0335(18) 0.0411(19) 0.0204(16) -0.0025(14) 0.0016(14) -0.0029(16) O5 0.0265(17) 0.0410(19) 0.0229(16) -0.0032(14) 0.0030(14) -0.0038(15) O6 0.0290(17) 0.052(2) 0.0223(17) -0.0049(15) -0.0036(14) -0.0040(16) O7 0.089(3) 0.092(3) 0.059(3) -0.011(3) -0.025(3) -0.025(3) O8 0.083(3) 0.061(3) 0.094(4) -0.005(3) -0.046(3) -0.023(3) O9 0.073(3) 0.093(4) 0.032(2) -0.010(2) -0.005(2) -0.015(3) O10 0.051(3) 0.068(3) 0.083(3) -0.040(2) -0.008(2) 0.014(2) O11 0.040(3) 0.106(3) 0.150(4) -0.078(3) 0.003(3) -0.004(3) O12 0.038(2) 0.033(2) 0.071(3) -0.0099(19) 0.005(2) 0.0086(17) O13 0.096(4) 0.116(5) 0.201(7) 0.102(5) -0.059(4) -0.054(4) O14 0.104(2) 0.115(2) 0.159(2) 0.042(2) -0.007(2) -0.053(2) O15 0.054(3) 0.048(3) 0.074(3) 0.011(2) -0.018(2) 0.007(2) O16 0.0279(17) 0.0430(19) 0.0264(16) -0.0187(14) 0.0037(14) -0.0016(15) O17 0.0248(17) 0.0436(19) 0.0300(17) -0.0151(15) 0.0008(14) -0.0012(15) O18 0.044(2) 0.071(2) 0.0305(19) -0.0212(18) 0.0122(16) -0.0249(19) O19 0.0325(18) 0.0373(18) 0.0245(16) -0.0123(14) 0.0023(14) 0.0078(15) O20 0.0277(17) 0.0436(19) 0.0192(16) -0.0059(14) 0.0045(13) -0.0024(15) O21 0.0360(19) 0.040(2) 0.0289(18) 0.0029(15) 0.0086(15) 0.0008(16) O22 0.0290(17) 0.0424(19) 0.0214(16) -0.0128(14) -0.0007(13) -0.0025(15) O23 0.0319(18) 0.0362(18) 0.0239(16) -0.0081(14) -0.0048(14) 0.0076(15) O24 0.0332(18) 0.0388(19) 0.0344(18) -0.0136(15) -0.0161(15) 0.0012(16) O25 0.112(4) 0.061(3) 0.129(5) -0.001(3) -0.031(4) -0.033(3) O26 0.129(5) 0.046(3) 0.169(7) 0.010(4) -0.037(5) -0.011(4) O27 0.066(3) 0.059(3) 0.058(3) -0.016(2) -0.007(2) -0.027(2) O28 0.061(3) 0.053(2) 0.040(2) -0.0057(19) 0.000(2) -0.005(2) O29 0.0304(17) 0.0300(17) 0.0371(19) -0.0078(14) 0.0072(15) -0.0049(15) O30 0.084(3) 0.057(3) 0.052(3) -0.008(2) -0.017(2) 0.006(3) O31 0.185(7) 0.078(4) 0.086(4) -0.041(3) -0.049(4) 0.024(4) O32 0.073(3) 0.049(3) 0.197(7) -0.024(4) 0.052(4) 0.016(3) O33 0.074(3) 0.121(3) 0.111(3) -0.078(3) -0.027(3) 0.032(3) O34 0.115(5) 0.057(3) 0.138(6) 0.015(3) -0.054(4) -0.007(3) O36 0.0645(17) 0.0688(18) 0.0650(18) -0.0050(16) -0.0061(16) 0.0005(16) O37 0.043(2) 0.039(2) 0.0331(19) -0.0043(16) -0.0042(16) -0.0048(17) O38 0.0232(16) 0.0414(19) 0.0279(17) -0.0061(15) 0.0040(14) 0.0010(15) O39 0.215(8) 0.192(8) 0.118(6) 0.040(6) 0.032(6) -0.123(7) O40 0.157(5) 0.091(4) 0.197(6) -0.007(4) -0.064(5) -0.067(4) O42 0.347(12) 0.104(5) 0.099(5) -0.040(4) -0.091(7) 0.072(7) O43 0.123(5) 0.243(9) 0.136(6) 0.093(6) -0.055(5) -0.106(5) O44 0.116(5) 0.102(5) 0.092(4) -0.031(4) -0.007(4) 0.007(4) O45 0.037(2) 0.062(3) 0.085(3) 0.005(3) -0.005(2) -0.004(2) O50 0.122(6) 0.314(13) 0.086(5) 0.061(7) 0.013(5) 0.047(7) O52 0.288(10) 0.111(5) 0.245(8) -0.114(5) -0.144(8) 0.047(6) C100 0.072(2) 0.076(2) 0.073(2) -0.0025(19) -0.006(2) 0.002(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 O35 Cu11 2.20(6) . ? O35 H7W 0.8502 . ? O35 H8W 0.8500 . ? O35 H7E 0.8517 . ? O35 H8F 0.8562 . ? O35' Cu11 2.20(2) . ? O35' H7W 0.8487 . ? O35' H8W 0.8438 . ? O35' H7E 0.8502 . ? O35' H8F 0.8500 . ? C1 O2 1.253(6) . ? C1 O1 1.257(6) . ? C1 C2 1.525(7) . ? C2 N1 1.462(6) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 N1 1.289(6) . ? C3 N2 1.377(6) . ? C3 S1 1.786(5) . ? C4 O3 1.267(6) . ? C4 N2 1.344(6) . ? C4 C5 1.485(7) . ? C5 C6 1.382(7) . ? C5 C10 1.392(7) . ? C6 C7 1.387(7) . ? C6 H6A 0.9300 . ? C7 C8 1.386(9) . ? C7 H7A 0.9300 . ? C8 C9 1.354(9) . ? C8 H8A 0.9300 . ? C9 C10 1.389(8) . ? C9 H9A 0.9300 . ? C10 H10A 0.9300 . ? C11 O5 1.248(6) . ? C11 O4 1.259(6) . ? C11 C12 1.516(6) . ? C12 N3 1.459(6) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 N3 1.308(6) . ? C13 N4 1.378(6) . ? C13 S2 1.758(4) . ? C14 O6 1.278(6) . ? C14 N4 1.340(6) . ? C14 C15 1.479(7) . ? C15 C16 1.376(7) . ? C15 C20 1.396(8) . ? C16 C17 1.381(8) . ? C16 H16A 0.9300 . ? C17 C18 1.375(9) . ? C17 H17A 0.9300 . ? C18 C19 1.366(8) . ? C18 H18A 0.9300 . ? C19 C20 1.376(8) . ? C19 H19A 0.9300 . ? C20 H20A 0.9300 . ? C21 O8 1.230(8) . ? C21 O7 1.264(8) . ? C21 C22 1.549(9) . ? C22 N5 1.460(8) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 N5 1.308(7) . ? C23 N6 1.376(7) . ? C23 S3 1.763(5) . ? C24 O9 1.293(7) . ? C24 N6 1.327(6) . ? C24 C25 1.487(9) . ? C25 C26 1.367(8) . ? C25 C30 1.409(8) . ? C26 C27 1.380(9) . ? C26 H26A 0.9300 . ? C27 C28 1.404(10) . ? C27 H27A 0.9300 . ? C28 C29 1.357(11) . ? C28 H28A 0.9300 . ? C29 C30 1.365(10) . ? C29 H29A 0.9300 . ? C30 H30A 0.9300 . ? C31 O10 1.257(8) . ? C31 O11 1.262(8) . ? C31 C32 1.520(8) . ? C32 N7 1.467(8) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 N7 1.289(6) . ? C33 N8 1.381(7) . ? C33 S4 1.762(5) . ? C34 O12 1.267(6) . ? C34 N8 1.332(6) . ? C34 C35 1.491(8) . ? C35 C36 1.396(8) . ? C35 C40 1.396(8) . ? C36 C37 1.390(8) . ? C36 H36A 0.9300 . ? C37 C38 1.360(9) . ? C37 H37A 0.9300 . ? C38 C39 1.393(11) . ? C38 H38A 0.9300 . ? C39 C40 1.387(10) . ? C39 H39A 0.9300 . ? C40 H40A 0.9300 . ? C41 O14 1.251(11) . ? C41 O13 1.268(12) . ? C41 C42 1.528(11) . ? C42 N9 1.453(8) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 N9 1.300(7) . ? C43 N10 1.383(7) . ? C43 S5 1.759(5) . ? C44 O15 1.288(7) . ? C44 N10 1.332(7) . ? C44 C45 1.479(8) . ? C45 C46 1.392(9) . ? C45 C50 1.395(8) . ? C46 C47 1.398(9) . ? C46 H46A 0.9300 . ? C47 C48 1.348(10) . ? C47 H47A 0.9300 . ? C48 C49 1.376(11) . ? C48 H48A 0.9300 . ? C49 C50 1.352(10) . ? C49 H49A 0.9300 . ? C50 H50A 0.9300 . ? C51 O17 1.242(6) . ? C51 O16 1.269(6) . ? C51 C52 1.508(7) . ? C52 N11 1.471(6) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C53 N11 1.302(6) . ? C53 N12 1.391(6) . ? C53 S6 1.760(5) . ? C54 O18 1.269(7) . ? C54 N12 1.342(6) . ? C54 C55 1.502(9) . ? C55 C56 1.324(10) . ? C55 C60 1.395(10) . ? C56 C57 1.415(10) . ? C56 H56A 0.9300 . ? C57 C58 1.376(10) . ? C57 H57A 0.9300 . ? C58 C59 1.365(11) . ? C58 H58A 0.9300 . ? C59 C60 1.442(11) . ? C59 H59A 0.9300 . ? C60 H60A 0.9300 . ? C61 O19 1.241(6) . ? C61 O20 1.258(6) . ? C61 C62 1.520(6) . ? C62 N13 1.441(6) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C63 N13 1.318(6) . ? C63 N14 1.364(6) . ? C63 S7 1.758(5) . ? C64 O21 1.280(6) . ? C64 N14 1.341(6) . ? C64 C65 1.476(7) . ? C65 C66 1.352(8) . ? C65 C70 1.402(8) . ? C66 C67 1.396(8) . ? C66 H66A 0.9300 . ? C67 C68 1.348(9) . ? C67 H67A 0.9300 . ? C68 C69 1.371(9) . ? C68 H68A 0.9300 . ? C69 C70 1.407(8) . ? C69 H69A 0.9300 . ? C70 H70A 0.9300 . ? C71 O22 1.248(6) . ? C71 O23 1.264(6) . ? C71 C72 1.506(7) . ? C72 N15 1.462(6) . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C73 N15 1.282(6) . ? C73 N16 1.374(6) . ? C73 S8 1.773(5) . ? C74 O24 1.267(6) . ? C74 N16 1.333(6) . ? C74 C75 1.496(7) . ? C75 C80 1.380(8) . ? C75 C76 1.404(8) . ? C76 C77 1.368(9) . ? C76 H76A 0.9300 . ? C77 C78 1.414(12) . ? C77 H77A 0.9300 . ? C78 C79 1.354(11) . ? C78 H78A 0.9300 . ? C79 C80 1.381(9) . ? C79 H79A 0.9300 . ? C80 H80A 0.9300 . ? C81 O26 1.231(9) . ? C81 O25 1.266(10) . ? C81 C82 1.536(10) . ? C82 N17 1.460(8) . ? C82 H82A 0.9700 . ? C82 H82B 0.9700 . ? C83 N17 1.285(7) . ? C83 N18 1.385(7) . ? C83 S9 1.765(6) . ? C84 O27 1.274(7) . ? C84 N18 1.336(7) . ? C84 C85 1.511(8) . ? C85 C86 1.374(8) . ? C85 C90 1.396(8) . ? C86 C87 1.380(8) . ? C86 H86A 0.9300 . ? C87 C88 1.388(9) . ? C87 H87A 0.9300 . ? C88 C89 1.374(10) . ? C88 H88A 0.9300 . ? C89 C90 1.345(8) . ? C89 H89A 0.9300 . ? C90 H90A 0.9300 . ? C91 O28 1.382(9) . ? C91 H91A 0.9600 . ? C91 H91B 0.9600 . ? C91 H91C 0.9600 . ? C92 O29 1.426(6) . ? C92 H92A 0.9600 . ? C92 H92B 0.9600 . ? C92 H92C 0.9600 . ? C96 O37 1.429(7) . ? C96 H96A 0.9600 . ? C96 H96B 0.9600 . ? C96 H96C 0.9600 . ? C97 O38 1.418(6) . ? C97 H97A 0.9600 . ? C97 H97B 0.9600 . ? C97 H97C 0.9600 . ? C98 O39 1.494(17) . ? C98 H98A 0.9600 . ? C98 H98B 0.9599 . ? C98 H98C 0.9600 . ? C99 O42 1.522(14) . ? C99 H99A 0.9600 . ? C99 H99B 0.9600 . ? C99 H99C 0.9600 . ? C103 O44 1.420(10) . ? C103 H10E 0.9600 . ? C103 H10F 0.9600 . ? C103 H10G 0.9600 . ? C104 O45 1.385(8) . ? C104 H10H 0.9600 . ? C104 H10I 0.9600 . ? C104 H10J 0.9600 . ? Cu1 N2 2.003(4) . ? Cu1 S2 2.2315(12) . ? Cu1 S6 2.2591(13) . ? Cu1 Cu2 2.6826(9) . ? Cu1 Cu6 2.7397(8) . ? Cu2 N4 2.051(4) . ? Cu2 S1 2.2434(13) . ? Cu2 S3 2.2851(14) . ? Cu2 Cu3 2.8718(9) . ? Cu3 N6 2.038(4) . ? Cu3 S4 2.2221(14) . ? Cu3 S2 2.2873(14) . ? Cu3 Cu4 2.6226(9) . ? Cu4 N8 2.049(4) . ? Cu4 S3 2.2584(14) . ? Cu4 S5 2.2872(14) . ? Cu4 Cu5 2.7784(9) . ? Cu5 N10 2.047(4) . ? Cu5 S6 2.2412(14) . ? Cu5 S4 2.2608(14) . ? Cu5 Cu6 2.6957(9) . ? Cu5 S5 2.8015(14) . ? Cu6 N12 2.025(4) . ? Cu6 S5 2.2352(14) . ? Cu6 S1 2.2946(13) . ? Cu7 O3 1.899(3) . ? Cu7 O1 1.934(3) . ? Cu7 N1 1.940(4) . ? Cu7 O29 1.979(3) . ? Cu7 O28 2.290(4) . ? Cu8 O6 1.885(4) . ? Cu8 N3 1.897(4) . ? Cu8 O4 1.932(3) . ? Cu8 O23 1.949(3) 2_656 ? Cu9 O9 1.896(5) . ? Cu9 O7 1.918(5) . ? Cu9 N5 1.924(5) . ? Cu9 O30 2.050(4) . ? Cu9 O31 2.282(6) . ? Cu10 N7 1.909(5) . ? Cu10 O12 1.911(4) . ? Cu10 O32 1.931(5) . ? Cu10 O10 1.942(5) . ? Cu10 O33 2.382(6) . ? Cu11 O15 1.881(5) . ? Cu11 O13 1.927(6) . ? Cu11 N9 1.931(5) . ? Cu11 O34 1.997(6) . ? Cu12 N11 1.909(4) . ? Cu12 O18 1.919(4) . ? Cu12 O16 1.952(3) . ? Cu12 O19 1.972(3) . ? Cu12 O36 2.301(5) . ? Cu13 O21 1.920(4) . ? Cu13 N13 1.922(4) . ? Cu13 O5 1.952(3) 2_556 ? Cu13 O20 1.974(3) . ? Cu13 O37 2.334(4) . ? Cu14 N15 1.926(4) . ? Cu14 O17 1.932(4) 1_655 ? Cu14 O24 1.935(3) . ? Cu14 O22 1.983(3) . ? Cu14 O38 2.347(3) . ? Cu15 N14 1.994(4) . ? Cu15 S8 2.2267(14) . ? Cu15 S9 2.2385(14) . ? Cu15 Cu17 2.7109(8) . ? Cu15 Cu16 2.7145(9) . ? Cu16 N16 2.061(4) . ? Cu16 S7 2.2610(14) . ? Cu16 S9 2.2689(13) 2_655 ? Cu16 Cu17 2.8619(9) 2_655 ? Cu17 N18 2.024(4) . ? Cu17 S8 2.2569(13) 2_655 ? Cu17 S7 2.2602(13) . ? Cu17 Cu16 2.8618(9) 2_655 ? Cu18 O27 1.878(4) . ? Cu18 O25 1.910(6) . ? Cu18 N17 1.922(5) . ? Cu18 O40 1.949(7) . ? Cu18 O39 2.431(9) . ? S8 Cu17 2.2568(13) 2_655 ? S9 Cu16 2.2690(13) 2_655 ? O5 Cu13 1.952(3) 2_556 ? O17 Cu14 1.932(4) 1_455 ? O23 Cu8 1.949(3) 2_656 ? O28 H28B 0.9300 . ? O29 H29B 0.9300 . ? O31 H1W 0.8499 . ? O31 H2W 0.8501 . ? O32 H3W 0.8499 . ? O32 H4W 0.8501 . ? O33 H5W 0.8500 . ? O33 H6W 0.8500 . ? O36 C100 1.433(9) . ? O36 H36B 0.8499 . ? O37 H37 0.9300 . ? O38 H38B 0.9300 . ? O39 H39B 0.8500 . ? O42 H42 0.8200 . ? O43 H9W 0.8500 . ? O43 H10W 0.8500 . ? O44 H44 0.8501 . ? O45 H45 0.8200 . ? O50 H11W 0.8500 . ? O50 H12W 0.8501 . ? O52 H13W 0.8499 . ? O52 H14W 0.8500 . ? C100 H10B 0.9600 . ? C100 H10C 0.9600 . ? C100 H10D 0.9600 . ? 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 Cu11 O35 H7W 104.6 . . ? Cu11 O35 H8W 116.9 . . ? H7W O35 H8W 76.0 . . ? Cu11 O35 H7E 104.8 . . ? H7W O35 H7E 0.4 . . ? H8W O35 H7E 75.6 . . ? Cu11 O35 H8F 116.9 . . ? H7W O35 H8F 76.0 . . ? H8W O35 H8F 0.0 . . ? H7E O35 H8F 75.6 . . ? Cu11 O35' H7W 104.4 . . ? Cu11 O35' H8W 117.0 . . ? H7W O35' H8W 76.5 . . ? Cu11 O35' H7E 104.6 . . ? H7W O35' H7E 0.4 . . ? H8W O35' H7E 76.0 . . ? Cu11 O35' H8F 117.0 . . ? H7W O35' H8F 76.5 . . ? H8W O35' H8F 0.0 . . ? H7E O35' H8F 76.0 . . ? O2 C1 O1 123.9(5) . . ? O2 C1 C2 117.6(5) . . ? O1 C1 C2 118.5(4) . . ? N1 C2 C1 109.3(4) . . ? N1 C2 H2A 109.8 . . ? C1 C2 H2A 109.8 . . ? N1 C2 H2B 109.8 . . ? C1 C2 H2B 109.8 . . ? H2A C2 H2B 108.3 . . ? N1 C3 N2 125.7(5) . . ? N1 C3 S1 120.8(4) . . ? N2 C3 S1 113.4(3) . . ? O3 C4 N2 128.2(4) . . ? O3 C4 C5 114.9(4) . . ? N2 C4 C5 116.9(4) . . ? C6 C5 C10 119.4(5) . . ? C6 C5 C4 121.8(4) . . ? C10 C5 C4 118.7(4) . . ? C5 C6 C7 120.6(5) . . ? C5 C6 H6A 119.7 . . ? C7 C6 H6A 119.7 . . ? C8 C7 C6 118.9(6) . . ? C8 C7 H7A 120.5 . . ? C6 C7 H7A 120.5 . . ? C9 C8 C7 121.0(6) . . ? C9 C8 H8A 119.5 . . ? C7 C8 H8A 119.5 . . ? C8 C9 C10 120.4(6) . . ? C8 C9 H9A 119.8 . . ? C10 C9 H9A 119.8 . . ? C9 C10 C5 119.5(5) . . ? C9 C10 H10A 120.2 . . ? C5 C10 H10A 120.2 . . ? O5 C11 O4 123.9(4) . . ? O5 C11 C12 117.3(4) . . ? O4 C11 C12 118.9(4) . . ? N3 C12 C11 109.0(4) . . ? N3 C12 H12A 109.9 . . ? C11 C12 H12A 109.9 . . ? N3 C12 H12B 109.9 . . ? C11 C12 H12B 109.9 . . ? H12A C12 H12B 108.3 . . ? N3 C13 N4 124.2(4) . . ? N3 C13 S2 119.7(4) . . ? N4 C13 S2 116.0(3) . . ? O6 C14 N4 126.9(4) . . ? O6 C14 C15 114.9(4) . . ? N4 C14 C15 118.1(4) . . ? C16 C15 C20 118.6(5) . . ? C16 C15 C14 122.4(5) . . ? C20 C15 C14 119.0(5) . . ? C15 C16 C17 120.4(5) . . ? C15 C16 H16A 119.8 . . ? C17 C16 H16A 119.8 . . ? C18 C17 C16 119.4(6) . . ? C18 C17 H17A 120.3 . . ? C16 C17 H17A 120.3 . . ? C19 C18 C17 121.9(5) . . ? C19 C18 H18A 119.0 . . ? C17 C18 H18A 119.0 . . ? C18 C19 C20 118.1(6) . . ? C18 C19 H19A 120.9 . . ? C20 C19 H19A 120.9 . . ? C19 C20 C15 121.5(5) . . ? C19 C20 H20A 119.2 . . ? C15 C20 H20A 119.2 . . ? O8 C21 O7 125.8(7) . . ? O8 C21 C22 118.3(6) . . ? O7 C21 C22 115.9(6) . . ? N5 C22 C21 109.1(5) . . ? N5 C22 H22A 109.9 . . ? C21 C22 H22A 109.9 . . ? N5 C22 H22B 109.9 . . ? C21 C22 H22B 109.9 . . ? H22A C22 H22B 108.3 . . ? N5 C23 N6 123.0(5) . . ? N5 C23 S3 121.1(4) . . ? N6 C23 S3 115.9(4) . . ? O9 C24 N6 127.7(6) . . ? O9 C24 C25 115.2(5) . . ? N6 C24 C25 117.1(5) . . ? C26 C25 C30 119.2(6) . . ? C26 C25 C24 121.8(5) . . ? C30 C25 C24 119.0(5) . . ? C25 C26 C27 121.1(6) . . ? C25 C26 H26A 119.4 . . ? C27 C26 H26A 119.4 . . ? C26 C27 C28 119.0(7) . . ? C26 C27 H27A 120.5 . . ? C28 C27 H27A 120.5 . . ? C29 C28 C27 119.7(7) . . ? C29 C28 H28A 120.1 . . ? C27 C28 H28A 120.1 . . ? C28 C29 C30 121.6(7) . . ? C28 C29 H29A 119.2 . . ? C30 C29 H29A 119.2 . . ? C29 C30 C25 119.4(7) . . ? C29 C30 H30A 120.3 . . ? C25 C30 H30A 120.3 . . ? O10 C31 O11 124.2(6) . . ? O10 C31 C32 119.9(6) . . ? O11 C31 C32 115.9(6) . . ? N7 C32 C31 108.5(5) . . ? N7 C32 H32A 110.0 . . ? C31 C32 H32A 110.0 . . ? N7 C32 H32B 110.0 . . ? C31 C32 H32B 110.0 . . ? H32A C32 H32B 108.4 . . ? N7 C33 N8 124.9(5) . . ? N7 C33 S4 119.5(4) . . ? N8 C33 S4 115.5(3) . . ? O12 C34 N8 127.2(5) . . ? O12 C34 C35 116.2(5) . . ? N8 C34 C35 116.6(4) . . ? C36 C35 C40 119.7(6) . . ? C36 C35 C34 122.0(5) . . ? C40 C35 C34 118.1(5) . . ? C37 C36 C35 119.8(6) . . ? C37 C36 H36A 120.1 . . ? C35 C36 H36A 120.1 . . ? C38 C37 C36 120.3(6) . . ? C38 C37 H37A 119.8 . . ? C36 C37 H37A 119.8 . . ? C37 C38 C39 120.6(7) . . ? C37 C38 H38A 119.7 . . ? C39 C38 H38A 119.7 . . ? C40 C39 C38 120.0(7) . . ? C40 C39 H39A 120.0 . . ? C38 C39 H39A 120.0 . . ? C39 C40 C35 119.5(6) . . ? C39 C40 H40A 120.3 . . ? C35 C40 H40A 120.3 . . ? O14 C41 O13 125.0(9) . . ? O14 C41 C42 115.7(9) . . ? O13 C41 C42 119.0(8) . . ? N9 C42 C41 108.5(6) . . ? N9 C42 H42A 110.0 . . ? C41 C42 H42A 110.0 . . ? N9 C42 H42B 110.0 . . ? C41 C42 H42B 110.0 . . ? H42A C42 H42B 108.4 . . ? N9 C43 N10 124.3(5) . . ? N9 C43 S5 120.3(4) . . ? N10 C43 S5 115.3(3) . . ? O15 C44 N10 126.9(6) . . ? O15 C44 C45 115.0(5) . . ? N10 C44 C45 118.2(5) . . ? C46 C45 C50 117.9(6) . . ? C46 C45 C44 122.4(5) . . ? C50 C45 C44 119.7(6) . . ? C45 C46 C47 120.7(6) . . ? C45 C46 H46A 119.7 . . ? C47 C46 H46A 119.7 . . ? C48 C47 C46 119.2(7) . . ? C48 C47 H47A 120.4 . . ? C46 C47 H47A 120.4 . . ? C47 C48 C49 120.9(7) . . ? C47 C48 H48A 119.5 . . ? C49 C48 H48A 119.5 . . ? C50 C49 C48 120.7(7) . . ? C50 C49 H49A 119.7 . . ? C48 C49 H49A 119.7 . . ? C49 C50 C45 120.6(7) . . ? C49 C50 H50A 119.7 . . ? C45 C50 H50A 119.7 . . ? O17 C51 O16 124.5(5) . . ? O17 C51 C52 116.3(4) . . ? O16 C51 C52 119.2(4) . . ? N11 C52 C51 108.8(4) . . ? N11 C52 H52A 109.9 . . ? C51 C52 H52A 109.9 . . ? N11 C52 H52B 109.9 . . ? C51 C52 H52B 109.9 . . ? H52A C52 H52B 108.3 . . ? N11 C53 N12 124.6(4) . . ? N11 C53 S6 120.7(4) . . ? N12 C53 S6 114.7(4) . . ? O18 C54 N12 129.0(5) . . ? O18 C54 C55 115.6(5) . . ? N12 C54 C55 115.3(5) . . ? C56 C55 C60 119.0(7) . . ? C56 C55 C54 123.4(7) . . ? C60 C55 C54 117.5(7) . . ? C55 C56 C57 124.1(7) . . ? C55 C56 H56A 117.9 . . ? C57 C56 H56A 117.9 . . ? C58 C57 C56 116.7(8) . . ? C58 C57 H57A 121.7 . . ? C56 C57 H57A 121.7 . . ? C59 C58 C57 122.0(8) . . ? C59 C58 H58A 119.0 . . ? C57 C58 H58A 119.0 . . ? C58 C59 C60 119.1(7) . . ? C58 C59 H59A 120.5 . . ? C60 C59 H59A 120.5 . . ? C55 C60 C59 118.9(8) . . ? C55 C60 H60A 120.6 . . ? C59 C60 H60A 120.6 . . ? O19 C61 O20 125.2(4) . . ? O19 C61 C62 116.7(4) . . ? O20 C61 C62 118.1(4) . . ? N13 C62 C61 109.9(4) . . ? N13 C62 H62A 109.7 . . ? C61 C62 H62A 109.7 . . ? N13 C62 H62B 109.7 . . ? C61 C62 H62B 109.7 . . ? H62A C62 H62B 108.2 . . ? N13 C63 N14 124.3(4) . . ? N13 C63 S7 120.7(4) . . ? N14 C63 S7 115.0(3) . . ? O21 C64 N14 126.6(4) . . ? O21 C64 C65 117.3(4) . . ? N14 C64 C65 116.1(4) . . ? C66 C65 C70 118.2(5) . . ? C66 C65 C64 122.6(5) . . ? C70 C65 C64 119.2(5) . . ? C65 C66 C67 121.2(6) . . ? C65 C66 H66A 119.4 . . ? C67 C66 H66A 119.4 . . ? C68 C67 C66 121.0(6) . . ? C68 C67 H67A 119.5 . . ? C66 C67 H67A 119.5 . . ? C67 C68 C69 119.7(6) . . ? C67 C68 H68A 120.1 . . ? C69 C68 H68A 120.1 . . ? C68 C69 C70 119.7(6) . . ? C68 C69 H69A 120.1 . . ? C70 C69 H69A 120.1 . . ? C65 C70 C69 120.1(6) . . ? C65 C70 H70A 119.9 . . ? C69 C70 H70A 119.9 . . ? O22 C71 O23 123.8(4) . . ? O22 C71 C72 119.7(4) . . ? O23 C71 C72 116.4(4) . . ? N15 C72 C71 108.8(4) . . ? N15 C72 H72A 109.9 . . ? C71 C72 H72A 109.9 . . ? N15 C72 H72B 109.9 . . ? C71 C72 H72B 109.9 . . ? H72A C72 H72B 108.3 . . ? N15 C73 N16 125.9(4) . . ? N15 C73 S8 119.3(4) . . ? N16 C73 S8 114.7(3) . . ? O24 C74 N16 127.9(4) . . ? O24 C74 C75 114.8(4) . . ? N16 C74 C75 117.3(4) . . ? C80 C75 C76 119.8(5) . . ? C80 C75 C74 121.1(5) . . ? C76 C75 C74 119.0(5) . . ? C77 C76 C75 120.6(7) . . ? C77 C76 H76A 119.7 . . ? C75 C76 H76A 119.7 . . ? C76 C77 C78 118.5(7) . . ? C76 C77 H77A 120.7 . . ? C78 C77 H77A 120.7 . . ? C79 C78 C77 120.3(7) . . ? C79 C78 H78A 119.8 . . ? C77 C78 H78A 119.8 . . ? C78 C79 C80 121.4(8) . . ? C78 C79 H79A 119.3 . . ? C80 C79 H79A 119.3 . . ? C75 C80 C79 119.2(6) . . ? C75 C80 H80A 120.4 . . ? C79 C80 H80A 120.4 . . ? O26 C81 O25 126.8(8) . . ? O26 C81 C82 115.4(8) . . ? O25 C81 C82 117.8(7) . . ? N17 C82 C81 108.3(6) . . ? N17 C82 H82A 110.0 . . ? C81 C82 H82A 110.0 . . ? N17 C82 H82B 110.0 . . ? C81 C82 H82B 110.0 . . ? H82A C82 H82B 108.4 . . ? N17 C83 N18 124.0(5) . . ? N17 C83 S9 120.7(4) . . ? N18 C83 S9 115.3(4) . . ? O27 C84 N18 128.0(5) . . ? O27 C84 C85 114.8(5) . . ? N18 C84 C85 117.3(5) . . ? C86 C85 C90 118.4(5) . . ? C86 C85 C84 122.1(5) . . ? C90 C85 C84 119.4(5) . . ? C85 C86 C87 120.4(5) . . ? C85 C86 H86A 119.8 . . ? C87 C86 H86A 119.8 . . ? C86 C87 C88 119.7(6) . . ? C86 C87 H87A 120.2 . . ? C88 C87 H87A 120.2 . . ? C89 C88 C87 119.9(6) . . ? C89 C88 H88A 120.1 . . ? C87 C88 H88A 120.1 . . ? C90 C89 C88 119.9(6) . . ? C90 C89 H89A 120.1 . . ? C88 C89 H89A 120.1 . . ? C89 C90 C85 121.7(6) . . ? C89 C90 H90A 119.2 . . ? C85 C90 H90A 119.2 . . ? O28 C91 H91A 109.5 . . ? O28 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? O28 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? O29 C92 H92A 109.5 . . ? O29 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? O29 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? O37 C96 H96A 109.5 . . ? O37 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? O37 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? O38 C97 H97A 109.5 . . ? O38 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? O38 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? O39 C98 H98A 107.6 . . ? O39 C98 H98B 107.5 . . ? H98A C98 H98B 109.5 . . ? O39 C98 H98C 113.3 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? O42 C99 H99A 109.5 . . ? O42 C99 H99B 109.5 . . ? H99A C99 H99B 109.5 . . ? O42 C99 H99C 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? O44 C103 H10E 109.5 . . ? O44 C103 H10F 109.5 . . ? H10E C103 H10F 109.5 . . ? O44 C103 H10G 109.5 . . ? H10E C103 H10G 109.5 . . ? H10F C103 H10G 109.5 . . ? O45 C104 H10H 109.5 . . ? O45 C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? O45 C104 H10J 109.5 . . ? H10H C104 H10J 109.5 . . ? H10I C104 H10J 109.5 . . ? N2 Cu1 S2 128.12(11) . . ? N2 Cu1 S6 117.27(12) . . ? S2 Cu1 S6 107.35(5) . . ? N2 Cu1 Cu2 95.73(12) . . ? S2 Cu1 Cu2 71.75(4) . . ? S6 Cu1 Cu2 131.02(4) . . ? N2 Cu1 Cu6 90.07(11) . . ? S2 Cu1 Cu6 131.52(4) . . ? S6 Cu1 Cu6 69.02(4) . . ? Cu2 Cu1 Cu6 76.32(2) . . ? N4 Cu2 S1 130.39(11) . . ? N4 Cu2 S3 109.53(12) . . ? S1 Cu2 S3 114.44(5) . . ? N4 Cu2 Cu1 96.51(12) . . ? S1 Cu2 Cu1 71.11(4) . . ? S3 Cu2 Cu1 131.07(4) . . ? N4 Cu2 Cu3 85.55(10) . . ? S1 Cu2 Cu3 133.16(4) . . ? S3 Cu2 Cu3 65.48(4) . . ? Cu1 Cu2 Cu3 76.55(2) . . ? N6 Cu3 S4 138.15(12) . . ? N6 Cu3 S2 110.71(12) . . ? S4 Cu3 S2 104.53(5) . . ? N6 Cu3 Cu4 99.86(13) . . ? S4 Cu3 Cu4 71.50(4) . . ? S2 Cu3 Cu4 131.18(4) . . ? N6 Cu3 Cu2 87.80(12) . . ? S4 Cu3 Cu2 127.17(4) . . ? S2 Cu3 Cu2 67.39(3) . . ? Cu4 Cu3 Cu2 77.09(2) . . ? N8 Cu4 S3 136.13(12) . . ? N8 Cu4 S5 116.08(12) . . ? S3 Cu4 S5 103.20(5) . . ? N8 Cu4 Cu3 97.54(12) . . ? S3 Cu4 Cu3 70.49(4) . . ? S5 Cu4 Cu3 128.06(4) . . ? N8 Cu4 Cu5 85.91(12) . . ? S3 Cu4 Cu5 129.49(4) . . ? S5 Cu4 Cu5 66.33(4) . . ? Cu3 Cu4 Cu5 78.80(3) . . ? N10 Cu5 S6 132.77(13) . . ? N10 Cu5 S4 117.76(13) . . ? S6 Cu5 S4 103.13(5) . . ? N10 Cu5 Cu6 96.60(12) . . ? S6 Cu5 Cu6 70.11(4) . . ? S4 Cu5 Cu6 131.32(4) . . ? N10 Cu5 Cu4 88.01(12) . . ? S6 Cu5 Cu4 130.96(4) . . ? S4 Cu5 Cu4 67.97(4) . . ? Cu6 Cu5 Cu4 80.85(3) . . ? N10 Cu5 S5 64.44(12) . . ? S6 Cu5 S5 118.04(5) . . ? S4 Cu5 S5 116.33(5) . . ? Cu6 Cu5 S5 47.94(3) . . ? Cu4 Cu5 S5 48.39(3) . . ? N12 Cu6 S5 127.39(12) . . ? N12 Cu6 S1 121.37(12) . . ? S5 Cu6 S1 105.93(5) . . ? N12 Cu6 Cu5 92.12(11) . . ? S5 Cu6 Cu5 68.51(4) . . ? S1 Cu6 Cu5 132.92(4) . . ? N12 Cu6 Cu1 93.13(12) . . ? S5 Cu6 Cu1 126.22(4) . . ? S1 Cu6 Cu1 69.33(4) . . ? Cu5 Cu6 Cu1 77.44(2) . . ? O3 Cu7 O1 166.19(15) . . ? O3 Cu7 N1 91.18(16) . . ? O1 Cu7 N1 85.39(16) . . ? O3 Cu7 O29 86.13(14) . . ? O1 Cu7 O29 96.05(15) . . ? N1 Cu7 O29 174.28(16) . . ? O3 Cu7 O28 97.73(16) . . ? O1 Cu7 O28 96.04(15) . . ? N1 Cu7 O28 100.54(17) . . ? O29 Cu7 O28 84.83(15) . . ? O6 Cu8 N3 92.02(15) . . ? O6 Cu8 O4 176.65(16) . . ? N3 Cu8 O4 86.17(15) . . ? O6 Cu8 O23 87.60(14) . 2_656 ? N3 Cu8 O23 174.55(16) . 2_656 ? O4 Cu8 O23 94.46(14) . 2_656 ? O9 Cu9 O7 176.1(2) . . ? O9 Cu9 N5 91.25(19) . . ? O7 Cu9 N5 85.0(2) . . ? O9 Cu9 O30 93.9(2) . . ? O7 Cu9 O30 89.9(2) . . ? N5 Cu9 O30 147.4(2) . . ? O9 Cu9 O31 87.2(2) . . ? O7 Cu9 O31 94.0(3) . . ? N5 Cu9 O31 125.2(2) . . ? O30 Cu9 O31 87.2(2) . . ? N7 Cu10 O12 90.13(18) . . ? N7 Cu10 O32 177.9(2) . . ? O12 Cu10 O32 91.6(2) . . ? N7 Cu10 O10 86.11(19) . . ? O12 Cu10 O10 163.7(2) . . ? O32 Cu10 O10 91.9(2) . . ? N7 Cu10 O33 94.0(2) . . ? O12 Cu10 O33 106.9(2) . . ? O32 Cu10 O33 86.7(3) . . ? O10 Cu10 O33 89.2(2) . . ? O15 Cu11 O13 173.6(3) . . ? O15 Cu11 N9 91.4(2) . . ? O13 Cu11 N9 85.5(2) . . ? O15 Cu11 O34 90.1(2) . . ? O13 Cu11 O34 91.1(3) . . ? N9 Cu11 O34 161.3(3) . . ? O15 Cu11 O35 97(2) . . ? O13 Cu11 O35 90(2) . . ? N9 Cu11 O35 108.0(16) . . ? O34 Cu11 O35 90.3(16) . . ? O15 Cu11 O35' 96.7(7) . . ? O13 Cu11 O35' 89.6(7) . . ? N9 Cu11 O35' 107.9(6) . . ? O34 Cu11 O35' 90.4(6) . . ? O35 Cu11 O35' 0(3) . . ? N11 Cu12 O18 90.35(17) . . ? N11 Cu12 O16 85.33(16) . . ? O18 Cu12 O16 175.53(15) . . ? N11 Cu12 O19 165.32(15) . . ? O18 Cu12 O19 88.41(15) . . ? O16 Cu12 O19 96.06(14) . . ? N11 Cu12 O36 104.04(17) . . ? O18 Cu12 O36 91.06(17) . . ? O16 Cu12 O36 88.87(16) . . ? O19 Cu12 O36 90.61(16) . . ? O21 Cu13 N13 91.05(15) . . ? O21 Cu13 O5 86.42(14) . 2_556 ? N13 Cu13 O5 175.69(17) . 2_556 ? O21 Cu13 O20 171.51(15) . . ? N13 Cu13 O20 84.34(14) . . ? O5 Cu13 O20 97.73(13) 2_556 . ? O21 Cu13 O37 98.48(15) . . ? N13 Cu13 O37 97.01(16) . . ? O5 Cu13 O37 86.82(14) 2_556 . ? O20 Cu13 O37 89.17(14) . . ? N15 Cu14 O17 177.60(15) . 1_655 ? N15 Cu14 O24 89.63(15) . . ? O17 Cu14 O24 91.31(14) 1_655 . ? N15 Cu14 O22 83.90(15) . . ? O17 Cu14 O22 94.73(14) 1_655 . ? O24 Cu14 O22 166.69(14) . . ? N15 Cu14 O38 95.42(14) . . ? O17 Cu14 O38 86.67(13) 1_655 . ? O24 Cu14 O38 96.54(13) . . ? O22 Cu14 O38 95.64(12) . . ? N14 Cu15 S8 128.52(12) . . ? N14 Cu15 S9 126.30(13) . . ? S8 Cu15 S9 100.97(5) . . ? N14 Cu15 Cu17 90.46(11) . . ? S8 Cu15 Cu17 127.73(4) . . ? S9 Cu15 Cu17 70.21(4) . . ? N14 Cu15 Cu16 92.32(12) . . ? S8 Cu15 Cu16 69.05(4) . . ? S9 Cu15 Cu16 128.10(4) . . ? Cu17 Cu15 Cu16 77.21(2) . . ? N16 Cu16 S7 131.65(11) . . ? N16 Cu16 S9 114.93(12) . 2_655 ? S7 Cu16 S9 107.70(5) . 2_655 ? N16 Cu16 Cu15 95.59(11) . . ? S7 Cu16 Cu15 70.79(4) . . ? S9 Cu16 Cu15 131.52(4) 2_655 . ? N16 Cu16 Cu17 84.66(10) . 2_655 ? S7 Cu16 Cu17 134.36(4) . 2_655 ? S9 Cu16 Cu17 66.94(4) 2_655 2_655 ? Cu15 Cu16 Cu17 80.40(2) . 2_655 ? N18 Cu17 S8 119.13(12) . 2_655 ? N18 Cu17 S7 134.00(12) . . ? S8 Cu17 S7 103.00(5) 2_655 . ? N18 Cu17 Cu15 96.37(11) . . ? S8 Cu17 Cu15 125.41(4) 2_655 . ? S7 Cu17 Cu15 70.87(4) . . ? N18 Cu17 Cu16 87.51(12) . 2_655 ? S8 Cu17 Cu16 65.88(3) 2_655 2_655 ? S7 Cu17 Cu16 128.67(4) . 2_655 ? Cu15 Cu17 Cu16 76.75(2) . 2_655 ? O27 Cu18 O25 168.4(3) . . ? O27 Cu18 N17 91.0(2) . . ? O25 Cu18 N17 85.4(2) . . ? O27 Cu18 O40 89.8(3) . . ? O25 Cu18 O40 92.4(3) . . ? N17 Cu18 O40 172.4(3) . . ? O27 Cu18 O39 91.5(3) . . ? O25 Cu18 O39 99.7(3) . . ? N17 Cu18 O39 94.0(3) . . ? O40 Cu18 O39 93.5(4) . . ? C3 N1 C2 122.7(4) . . ? C3 N1 Cu7 125.5(4) . . ? C2 N1 Cu7 111.7(3) . . ? C4 N2 C3 122.0(4) . . ? C4 N2 Cu1 124.4(3) . . ? C3 N2 Cu1 113.2(3) . . ? C13 N3 C12 121.1(4) . . ? C13 N3 Cu8 126.1(3) . . ? C12 N3 Cu8 112.3(3) . . ? C14 N4 C13 123.1(4) . . ? C14 N4 Cu2 123.8(3) . . ? C13 N4 Cu2 110.7(3) . . ? C23 N5 C22 120.1(5) . . ? C23 N5 Cu9 126.7(4) . . ? C22 N5 Cu9 112.6(4) . . ? C24 N6 C23 123.1(5) . . ? C24 N6 Cu3 125.3(4) . . ? C23 N6 Cu3 108.8(3) . . ? C33 N7 C32 120.8(5) . . ? C33 N7 Cu10 127.0(4) . . ? C32 N7 Cu10 112.2(3) . . ? C34 N8 C33 122.2(4) . . ? C34 N8 Cu4 127.0(4) . . ? C33 N8 Cu4 109.7(3) . . ? C43 N9 C42 120.2(5) . . ? C43 N9 Cu11 126.1(4) . . ? C42 N9 Cu11 112.7(4) . . ? C44 N10 C43 123.3(5) . . ? C44 N10 Cu5 127.5(4) . . ? C43 N10 Cu5 108.3(3) . . ? C53 N11 C52 120.4(4) . . ? C53 N11 Cu12 127.1(3) . . ? C52 N11 Cu12 112.4(3) . . ? C54 N12 C53 121.0(4) . . ? C54 N12 Cu6 128.2(4) . . ? C53 N12 Cu6 110.7(3) . . ? C63 N13 C62 121.1(4) . . ? C63 N13 Cu13 124.9(3) . . ? C62 N13 Cu13 113.3(3) . . ? C64 N14 C63 124.3(4) . . ? C64 N14 Cu15 121.9(3) . . ? C63 N14 Cu15 113.2(3) . . ? C73 N15 C72 120.1(4) . . ? C73 N15 Cu14 126.3(3) . . ? C72 N15 Cu14 113.4(3) . . ? C74 N16 C73 121.4(4) . . ? C74 N16 Cu16 126.4(3) . . ? C73 N16 Cu16 109.7(3) . . ? C83 N17 C82 120.2(5) . . ? C83 N17 Cu18 126.7(4) . . ? C82 N17 Cu18 112.9(4) . . ? C84 N18 C83 121.9(5) . . ? C84 N18 Cu17 127.1(4) . . ? C83 N18 Cu17 110.5(3) . . ? C3 S1 Cu2 109.59(16) . . ? C3 S1 Cu6 105.41(16) . . ? Cu2 S1 Cu6 95.18(5) . . ? C13 S2 Cu1 115.16(15) . . ? C13 S2 Cu3 97.87(17) . . ? Cu1 S2 Cu3 99.29(5) . . ? C23 S3 Cu4 115.77(18) . . ? C23 S3 Cu2 99.72(17) . . ? Cu4 S3 Cu2 98.00(5) . . ? C33 S4 Cu3 112.21(18) . . ? C33 S4 Cu5 99.82(18) . . ? Cu3 S4 Cu5 99.85(5) . . ? C43 S5 Cu6 110.91(19) . . ? C43 S5 Cu4 102.28(18) . . ? Cu6 S5 Cu4 103.45(5) . . ? C43 S5 Cu5 71.88(18) . . ? Cu6 S5 Cu5 63.55(4) . . ? Cu4 S5 Cu5 65.28(4) . . ? C53 S6 Cu5 107.95(17) . . ? C53 S6 Cu1 106.86(15) . . ? Cu5 S6 Cu1 98.14(5) . . ? C63 S7 Cu17 103.14(17) . . ? C63 S7 Cu16 108.51(17) . . ? Cu17 S7 Cu16 96.96(5) . . ? C73 S8 Cu15 112.79(16) . . ? C73 S8 Cu17 98.88(15) . 2_655 ? Cu15 S8 Cu17 106.86(5) . 2_655 ? C83 S9 Cu15 110.02(18) . . ? C83 S9 Cu16 105.15(17) . 2_655 ? Cu15 S9 Cu16 100.34(5) . 2_655 ? C1 O1 Cu7 114.7(3) . . ? C4 O3 Cu7 126.0(3) . . ? C11 O4 Cu8 113.5(3) . . ? C11 O5 Cu13 121.7(3) . 2_556 ? C14 O6 Cu8 126.4(3) . . ? C21 O7 Cu9 116.8(5) . . ? C24 O9 Cu9 124.4(4) . . ? C31 O10 Cu10 112.9(4) . . ? C34 O12 Cu10 126.8(4) . . ? C41 O13 Cu11 114.2(6) . . ? C44 O15 Cu11 127.1(4) . . ? C51 O16 Cu12 113.3(3) . . ? C51 O17 Cu14 117.5(3) . 1_455 ? C54 O18 Cu12 125.5(3) . . ? C61 O19 Cu12 116.3(3) . . ? C61 O20 Cu13 114.2(3) . . ? C64 O21 Cu13 125.2(3) . . ? C71 O22 Cu14 113.7(3) . . ? C71 O23 Cu8 110.4(3) . 2_656 ? C74 O24 Cu14 125.2(3) . . ? C81 O25 Cu18 115.6(5) . . ? C84 O27 Cu18 125.4(4) . . ? C91 O28 Cu7 125.3(5) . . ? C91 O28 H28B 117.3 . . ? Cu7 O28 H28B 117.3 . . ? C92 O29 Cu7 124.9(3) . . ? C92 O29 H29B 117.6 . . ? Cu7 O29 H29B 117.6 . . ? Cu9 O31 H1W 125.8 . . ? Cu9 O31 H2W 115.5 . . ? H1W O31 H2W 114.5 . . ? Cu10 O32 H3W 103.1 . . ? Cu10 O32 H4W 119.3 . . ? H3W O32 H4W 137.2 . . ? Cu10 O33 H5W 119.1 . . ? Cu10 O33 H6W 97.5 . . ? H5W O33 H6W 120.9 . . ? C100 O36 Cu12 119.9(4) . . ? C100 O36 H36B 118.0 . . ? Cu12 O36 H36B 121.0 . . ? C96 O37 Cu13 119.5(3) . . ? C96 O37 H37 120.3 . . ? Cu13 O37 H37 120.3 . . ? C97 O38 Cu14 116.8(3) . . ? C97 O38 H38B 121.6 . . ? Cu14 O38 H38B 121.6 . . ? C98 O39 Cu18 120.6(7) . . ? C98 O39 H39B 120.1 . . ? Cu18 O39 H39B 119.1 . . ? C99 O42 H42 109.5 . . ? H9W O43 H10W 103.0 . . ? C103 O44 H44 107.6 . . ? C104 O45 H45 109.5 . . ? H11W O50 H12W 113.2 . . ? H13W O52 H14W 102.2 . . ? O36 C100 H10B 109.5 . . ? O36 C100 H10C 109.5 . . ? H10B C100 H10C 109.5 . . ? O36 C100 H10D 109.5 . . ? H10B C100 H10D 109.5 . . ? H10C C100 H10D 109.5 . . ? 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 O2 C1 C2 N1 175.0(4) . . . . ? O1 C1 C2 N1 -7.1(6) . . . . ? O3 C4 C5 C6 127.4(5) . . . . ? N2 C4 C5 C6 -55.0(6) . . . . ? O3 C4 C5 C10 -49.3(6) . . . . ? N2 C4 C5 C10 128.4(5) . . . . ? C10 C5 C6 C7 1.2(7) . . . . ? C4 C5 C6 C7 -175.5(4) . . . . ? C5 C6 C7 C8 -0.2(7) . . . . ? C6 C7 C8 C9 -0.4(8) . . . . ? C7 C8 C9 C10 0.1(9) . . . . ? C8 C9 C10 C5 0.9(8) . . . . ? C6 C5 C10 C9 -1.5(7) . . . . ? C4 C5 C10 C9 175.3(5) . . . . ? O5 C11 C12 N3 -173.6(4) . . . . ? O4 C11 C12 N3 5.0(6) . . . . ? O6 C14 C15 C16 147.0(5) . . . . ? N4 C14 C15 C16 -35.2(7) . . . . ? O6 C14 C15 C20 -31.5(6) . . . . ? N4 C14 C15 C20 146.3(5) . . . . ? C20 C15 C16 C17 -1.3(8) . . . . ? C14 C15 C16 C17 -179.9(5) . . . . ? C15 C16 C17 C18 -1.3(8) . . . . ? C16 C17 C18 C19 3.5(9) . . . . ? C17 C18 C19 C20 -2.8(8) . . . . ? C18 C19 C20 C15 0.0(8) . . . . ? C16 C15 C20 C19 2.0(8) . . . . ? C14 C15 C20 C19 -179.4(5) . . . . ? O8 C21 C22 N5 -174.4(6) . . . . ? O7 C21 C22 N5 8.6(8) . . . . ? O9 C24 C25 C26 153.6(6) . . . . ? N6 C24 C25 C26 -29.2(8) . . . . ? O9 C24 C25 C30 -26.5(8) . . . . ? N6 C24 C25 C30 150.7(6) . . . . ? C30 C25 C26 C27 -0.1(10) . . . . ? C24 C25 C26 C27 179.8(6) . . . . ? C25 C26 C27 C28 -0.5(11) . . . . ? C26 C27 C28 C29 -0.2(11) . . . . ? C27 C28 C29 C30 1.6(12) . . . . ? C28 C29 C30 C25 -2.2(11) . . . . ? C26 C25 C30 C29 1.5(10) . . . . ? C24 C25 C30 C29 -178.4(6) . . . . ? O10 C31 C32 N7 0.0(10) . . . . ? O11 C31 C32 N7 -178.4(6) . . . . ? O12 C34 C35 C36 141.6(6) . . . . ? N8 C34 C35 C36 -38.6(8) . . . . ? O12 C34 C35 C40 -34.3(8) . . . . ? N8 C34 C35 C40 145.6(6) . . . . ? C40 C35 C36 C37 -2.7(9) . . . . ? C34 C35 C36 C37 -178.5(5) . . . . ? C35 C36 C37 C38 2.8(10) . . . . ? C36 C37 C38 C39 -1.8(11) . . . . ? C37 C38 C39 C40 0.8(12) . . . . ? C38 C39 C40 C35 -0.7(12) . . . . ? C36 C35 C40 C39 1.7(10) . . . . ? C34 C35 C40 C39 177.6(6) . . . . ? O14 C41 C42 N9 -174.0(10) . . . . ? O13 C41 C42 N9 1.2(15) . . . . ? O15 C44 C45 C46 147.5(6) . . . . ? N10 C44 C45 C46 -33.8(9) . . . . ? O15 C44 C45 C50 -31.4(9) . . . . ? N10 C44 C45 C50 147.3(6) . . . . ? C50 C45 C46 C47 0.1(10) . . . . ? C44 C45 C46 C47 -178.9(6) . . . . ? C45 C46 C47 C48 -0.6(11) . . . . ? C46 C47 C48 C49 0.7(13) . . . . ? C47 C48 C49 C50 -0.2(14) . . . . ? C48 C49 C50 C45 -0.4(13) . . . . ? C46 C45 C50 C49 0.4(11) . . . . ? C44 C45 C50 C49 179.4(7) . . . . ? O17 C51 C52 N11 177.0(4) . . . . ? O16 C51 C52 N11 -2.3(6) . . . . ? O18 C54 C55 C56 -138.0(8) . . . . ? N12 C54 C55 C56 45.6(10) . . . . ? O18 C54 C55 C60 44.5(9) . . . . ? N12 C54 C55 C60 -131.8(7) . . . . ? C60 C55 C56 C57 -3.1(13) . . . . ? C54 C55 C56 C57 179.5(7) . . . . ? C55 C56 C57 C58 4.7(13) . . . . ? C56 C57 C58 C59 -1.7(12) . . . . ? C57 C58 C59 C60 -2.5(13) . . . . ? C56 C55 C60 C59 -1.4(12) . . . . ? C54 C55 C60 C59 176.1(7) . . . . ? C58 C59 C60 C55 4.2(12) . . . . ? O19 C61 C62 N13 179.2(4) . . . . ? O20 C61 C62 N13 0.2(7) . . . . ? O21 C64 C65 C66 -112.7(6) . . . . ? N14 C64 C65 C66 66.4(7) . . . . ? O21 C64 C65 C70 65.9(7) . . . . ? N14 C64 C65 C70 -115.0(6) . . . . ? C70 C65 C66 C67 0.6(8) . . . . ? C64 C65 C66 C67 179.3(5) . . . . ? C65 C66 C67 C68 -0.2(9) . . . . ? C66 C67 C68 C69 -0.3(10) . . . . ? C67 C68 C69 C70 0.4(10) . . . . ? C66 C65 C70 C69 -0.6(8) . . . . ? C64 C65 C70 C69 -179.2(5) . . . . ? C68 C69 C70 C65 0.1(9) . . . . ? O22 C71 C72 N15 2.1(6) . . . . ? O23 C71 C72 N15 179.3(4) . . . . ? O24 C74 C75 C80 -139.3(5) . . . . ? N16 C74 C75 C80 42.3(7) . . . . ? O24 C74 C75 C76 38.9(7) . . . . ? N16 C74 C75 C76 -139.5(5) . . . . ? C80 C75 C76 C77 -2.3(9) . . . . ? C74 C75 C76 C77 179.4(6) . . . . ? C75 C76 C77 C78 3.3(10) . . . . ? C76 C77 C78 C79 -1.6(12) . . . . ? C77 C78 C79 C80 -1.1(13) . . . . ? C76 C75 C80 C79 -0.4(10) . . . . ? C74 C75 C80 C79 177.8(6) . . . . ? C78 C79 C80 C75 2.1(12) . . . . ? O26 C81 C82 N17 -179.6(8) . . . . ? O25 C81 C82 N17 1.6(11) . . . . ? O27 C84 C85 C86 137.0(6) . . . . ? N18 C84 C85 C86 -44.5(7) . . . . ? O27 C84 C85 C90 -39.8(7) . . . . ? N18 C84 C85 C90 138.7(5) . . . . ? C90 C85 C86 C87 -0.8(8) . . . . ? C84 C85 C86 C87 -177.6(5) . . . . ? C85 C86 C87 C88 -0.1(9) . . . . ? C86 C87 C88 C89 0.3(9) . . . . ? C87 C88 C89 C90 0.4(9) . . . . ? C88 C89 C90 C85 -1.3(9) . . . . ? C86 C85 C90 C89 1.5(8) . . . . ? C84 C85 C90 C89 178.4(5) . . . . ? N2 Cu1 Cu2 N4 -86.55(15) . . . . ? S2 Cu1 Cu2 N4 41.78(11) . . . . ? S6 Cu1 Cu2 N4 139.21(11) . . . . ? Cu6 Cu1 Cu2 N4 -175.22(11) . . . . ? N2 Cu1 Cu2 S1 44.02(11) . . . . ? S2 Cu1 Cu2 S1 172.34(5) . . . . ? S6 Cu1 Cu2 S1 -90.23(6) . . . . ? Cu6 Cu1 Cu2 S1 -44.66(4) . . . . ? N2 Cu1 Cu2 S3 150.38(12) . . . . ? S2 Cu1 Cu2 S3 -81.29(6) . . . . ? S6 Cu1 Cu2 S3 16.14(8) . . . . ? Cu6 Cu1 Cu2 S3 61.71(6) . . . . ? N2 Cu1 Cu2 Cu3 -170.37(11) . . . . ? S2 Cu1 Cu2 Cu3 -42.04(3) . . . . ? S6 Cu1 Cu2 Cu3 55.39(5) . . . . ? Cu6 Cu1 Cu2 Cu3 100.96(2) . . . . ? N4 Cu2 Cu3 N6 57.98(17) . . . . ? S1 Cu2 Cu3 N6 -157.13(13) . . . . ? S3 Cu2 Cu3 N6 -55.86(13) . . . . ? Cu1 Cu2 Cu3 N6 155.77(12) . . . . ? N4 Cu2 Cu3 S4 -147.00(13) . . . . ? S1 Cu2 Cu3 S4 -2.12(8) . . . . ? S3 Cu2 Cu3 S4 99.16(6) . . . . ? Cu1 Cu2 Cu3 S4 -49.21(5) . . . . ? N4 Cu2 Cu3 S2 -55.56(12) . . . . ? S1 Cu2 Cu3 S2 89.33(6) . . . . ? S3 Cu2 Cu3 S2 -169.39(5) . . . . ? Cu1 Cu2 Cu3 S2 42.23(3) . . . . ? N4 Cu2 Cu3 Cu4 158.61(12) . . . . ? S1 Cu2 Cu3 Cu4 -56.50(6) . . . . ? S3 Cu2 Cu3 Cu4 44.78(4) . . . . ? Cu1 Cu2 Cu3 Cu4 -103.60(3) . . . . ? N6 Cu3 Cu4 N8 -94.48(17) . . . . ? S4 Cu3 Cu4 N8 43.19(13) . . . . ? S2 Cu3 Cu4 N8 136.56(13) . . . . ? Cu2 Cu3 Cu4 N8 -179.90(12) . . . . ? N6 Cu3 Cu4 S3 41.96(12) . . . . ? S4 Cu3 Cu4 S3 179.62(5) . . . . ? S2 Cu3 Cu4 S3 -87.01(6) . . . . ? Cu2 Cu3 Cu4 S3 -43.46(4) . . . . ? N6 Cu3 Cu4 S5 133.69(13) . . . . ? S4 Cu3 Cu4 S5 -88.65(6) . . . . ? S2 Cu3 Cu4 S5 4.72(8) . . . . ? Cu2 Cu3 Cu4 S5 48.26(5) . . . . ? N6 Cu3 Cu4 Cu5 -178.76(12) . . . . ? S4 Cu3 Cu4 Cu5 -41.10(4) . . . . ? S2 Cu3 Cu4 Cu5 52.27(5) . . . . ? Cu2 Cu3 Cu4 Cu5 95.82(2) . . . . ? N8 Cu4 Cu5 N10 63.97(17) . . . . ? S3 Cu4 Cu5 N10 -144.68(13) . . . . ? S5 Cu4 Cu5 N10 -56.87(13) . . . . ? Cu3 Cu4 Cu5 N10 162.50(12) . . . . ? N8 Cu4 Cu5 S6 -145.62(13) . . . . ? S3 Cu4 Cu5 S6 5.72(8) . . . . ? S5 Cu4 Cu5 S6 93.53(6) . . . . ? Cu3 Cu4 Cu5 S6 -47.09(5) . . . . ? N8 Cu4 Cu5 S4 -57.16(12) . . . . ? S3 Cu4 Cu5 S4 94.19(6) . . . . ? S5 Cu4 Cu5 S4 -178.00(5) . . . . ? Cu3 Cu4 Cu5 S4 41.37(4) . . . . ? N8 Cu4 Cu5 Cu6 160.98(12) . . . . ? S3 Cu4 Cu5 Cu6 -47.67(6) . . . . ? S5 Cu4 Cu5 Cu6 40.14(4) . . . . ? Cu3 Cu4 Cu5 Cu6 -100.49(2) . . . . ? N8 Cu4 Cu5 S5 120.84(12) . . . . ? S3 Cu4 Cu5 S5 -87.81(6) . . . . ? Cu3 Cu4 Cu5 S5 -140.63(4) . . . . ? N10 Cu5 Cu6 N12 -83.26(17) . . . . ? S6 Cu5 Cu6 N12 49.98(12) . . . . ? S4 Cu5 Cu6 N12 140.19(12) . . . . ? Cu4 Cu5 Cu6 N12 -170.16(11) . . . . ? S5 Cu5 Cu6 N12 -129.68(12) . . . . ? N10 Cu5 Cu6 S5 46.42(13) . . . . ? S6 Cu5 Cu6 S5 179.66(5) . . . . ? S4 Cu5 Cu6 S5 -90.13(7) . . . . ? Cu4 Cu5 Cu6 S5 -40.48(4) . . . . ? N10 Cu5 Cu6 S1 138.52(13) . . . . ? S6 Cu5 Cu6 S1 -88.23(6) . . . . ? S4 Cu5 Cu6 S1 1.97(9) . . . . ? Cu4 Cu5 Cu6 S1 51.62(6) . . . . ? S5 Cu5 Cu6 S1 92.11(7) . . . . ? N10 Cu5 Cu6 Cu1 -175.99(13) . . . . ? S6 Cu5 Cu6 Cu1 -42.75(4) . . . . ? S4 Cu5 Cu6 Cu1 47.45(6) . . . . ? Cu4 Cu5 Cu6 Cu1 97.10(2) . . . . ? S5 Cu5 Cu6 Cu1 137.59(4) . . . . ? N2 Cu1 Cu6 N12 70.59(16) . . . . ? S2 Cu1 Cu6 N12 -143.76(12) . . . . ? S6 Cu1 Cu6 N12 -48.77(11) . . . . ? Cu2 Cu1 Cu6 N12 166.47(11) . . . . ? N2 Cu1 Cu6 S5 -146.87(12) . . . . ? S2 Cu1 Cu6 S5 -1.22(8) . . . . ? S6 Cu1 Cu6 S5 93.77(6) . . . . ? Cu2 Cu1 Cu6 S5 -50.99(5) . . . . ? N2 Cu1 Cu6 S1 -51.86(12) . . . . ? S2 Cu1 Cu6 S1 93.79(6) . . . . ? S6 Cu1 Cu6 S1 -171.22(5) . . . . ? Cu2 Cu1 Cu6 S1 44.02(4) . . . . ? N2 Cu1 Cu6 Cu5 162.07(12) . . . . ? S2 Cu1 Cu6 Cu5 -52.29(5) . . . . ? S6 Cu1 Cu6 Cu5 42.70(4) . . . . ? Cu2 Cu1 Cu6 Cu5 -102.05(2) . . . . ? N14 Cu15 Cu16 N16 84.91(15) . . . . ? S8 Cu15 Cu16 N16 -45.78(11) . . . . ? S9 Cu15 Cu16 N16 -133.41(11) . . . . ? Cu17 Cu15 Cu16 N16 174.86(10) . . . . ? N14 Cu15 Cu16 S7 -47.40(11) . . . . ? S8 Cu15 Cu16 S7 -178.08(5) . . . . ? S9 Cu15 Cu16 S7 94.29(6) . . . . ? Cu17 Cu15 Cu16 S7 42.55(3) . . . . ? N14 Cu15 Cu16 S9 -144.37(12) . . . 2_655 ? S8 Cu15 Cu16 S9 84.95(6) . . . 2_655 ? S9 Cu15 Cu16 S9 -2.69(10) . . . 2_655 ? Cu17 Cu15 Cu16 S9 -54.42(6) . . . 2_655 ? N14 Cu15 Cu16 Cu17 168.51(11) . . . 2_655 ? S8 Cu15 Cu16 Cu17 37.83(3) . . . 2_655 ? S9 Cu15 Cu16 Cu17 -49.80(5) . . . 2_655 ? Cu17 Cu15 Cu16 Cu17 -101.54(2) . . . 2_655 ? N14 Cu15 Cu17 N18 -84.79(17) . . . . ? S8 Cu15 Cu17 N18 132.68(13) . . . . ? S9 Cu15 Cu17 N18 43.98(12) . . . . ? Cu16 Cu15 Cu17 N18 -177.06(12) . . . . ? N14 Cu15 Cu17 S8 142.34(13) . . . 2_655 ? S8 Cu15 Cu17 S8 -0.19(9) . . . 2_655 ? S9 Cu15 Cu17 S8 -88.89(6) . . . 2_655 ? Cu16 Cu15 Cu17 S8 50.07(5) . . . 2_655 ? N14 Cu15 Cu17 S7 49.73(12) . . . . ? S8 Cu15 Cu17 S7 -92.80(6) . . . . ? S9 Cu15 Cu17 S7 178.50(5) . . . . ? Cu16 Cu15 Cu17 S7 -42.54(4) . . . . ? N14 Cu15 Cu17 Cu16 -170.71(12) . . . 2_655 ? S8 Cu15 Cu17 Cu16 46.76(5) . . . 2_655 ? S9 Cu15 Cu17 Cu16 -41.93(4) . . . 2_655 ? Cu16 Cu15 Cu17 Cu16 97.02(2) . . . 2_655 ? N2 C3 N1 C2 176.2(4) . . . . ? S1 C3 N1 C2 -0.7(7) . . . . ? N2 C3 N1 Cu7 -1.4(7) . . . . ? S1 C3 N1 Cu7 -178.3(2) . . . . ? C1 C2 N1 C3 -172.8(4) . . . . ? C1 C2 N1 Cu7 5.1(5) . . . . ? O3 Cu7 N1 C3 9.0(4) . . . . ? O1 Cu7 N1 C3 175.7(4) . . . . ? O29 Cu7 N1 C3 70.8(17) . . . . ? O28 Cu7 N1 C3 -89.0(4) . . . . ? O3 Cu7 N1 C2 -168.7(3) . . . . ? O1 Cu7 N1 C2 -2.1(3) . . . . ? O29 Cu7 N1 C2 -107.0(15) . . . . ? O28 Cu7 N1 C2 93.2(3) . . . . ? O3 C4 N2 C3 7.1(7) . . . . ? C5 C4 N2 C3 -170.2(4) . . . . ? O3 C4 N2 Cu1 179.4(4) . . . . ? C5 C4 N2 Cu1 2.2(6) . . . . ? N1 C3 N2 C4 -8.7(7) . . . . ? S1 C3 N2 C4 168.3(3) . . . . ? N1 C3 N2 Cu1 178.1(4) . . . . ? S1 C3 N2 Cu1 -4.8(4) . . . . ? S2 Cu1 N2 C4 83.8(4) . . . . ? S6 Cu1 N2 C4 -62.4(4) . . . . ? Cu2 Cu1 N2 C4 155.0(3) . . . . ? Cu6 Cu1 N2 C4 -128.7(4) . . . . ? S2 Cu1 N2 C3 -103.3(3) . . . . ? S6 Cu1 N2 C3 110.5(3) . . . . ? Cu2 Cu1 N2 C3 -32.0(3) . . . . ? Cu6 Cu1 N2 C3 44.2(3) . . . . ? N4 C13 N3 C12 -175.5(4) . . . . ? S2 C13 N3 C12 8.5(6) . . . . ? N4 C13 N3 Cu8 13.3(7) . . . . ? S2 C13 N3 Cu8 -162.6(2) . . . . ? C11 C12 N3 C13 -176.4(4) . . . . ? C11 C12 N3 Cu8 -4.1(5) . . . . ? O6 Cu8 N3 C13 -8.8(4) . . . . ? O4 Cu8 N3 C13 174.0(4) . . . . ? O23 Cu8 N3 C13 77.2(17) 2_656 . . . ? O6 Cu8 N3 C12 179.4(3) . . . . ? O4 Cu8 N3 C12 2.2(3) . . . . ? O23 Cu8 N3 C12 -94.7(17) 2_656 . . . ? O6 C14 N4 C13 -5.4(8) . . . . ? C15 C14 N4 C13 177.1(4) . . . . ? O6 C14 N4 Cu2 155.4(4) . . . . ? C15 C14 N4 Cu2 -22.1(6) . . . . ? N3 C13 N4 C14 -6.0(7) . . . . ? S2 C13 N4 C14 170.1(4) . . . . ? N3 C13 N4 Cu2 -169.0(4) . . . . ? S2 C13 N4 Cu2 7.1(4) . . . . ? S1 Cu2 N4 C14 88.8(4) . . . . ? S3 Cu2 N4 C14 -62.6(4) . . . . ? Cu1 Cu2 N4 C14 159.5(4) . . . . ? Cu3 Cu2 N4 C14 -124.6(4) . . . . ? S1 Cu2 N4 C13 -108.3(3) . . . . ? S3 Cu2 N4 C13 100.3(3) . . . . ? Cu1 Cu2 N4 C13 -37.6(3) . . . . ? Cu3 Cu2 N4 C13 38.2(3) . . . . ? N6 C23 N5 C22 -173.3(5) . . . . ? S3 C23 N5 C22 7.5(7) . . . . ? N6 C23 N5 Cu9 16.7(7) . . . . ? S3 C23 N5 Cu9 -162.6(3) . . . . ? C21 C22 N5 C23 -179.6(5) . . . . ? C21 C22 N5 Cu9 -8.2(6) . . . . ? O9 Cu9 N5 C23 -5.5(5) . . . . ? O7 Cu9 N5 C23 175.7(5) . . . . ? O30 Cu9 N5 C23 93.7(6) . . . . ? O31 Cu9 N5 C23 -92.9(5) . . . . ? O9 Cu9 N5 C22 -176.1(4) . . . . ? O7 Cu9 N5 C22 5.1(4) . . . . ? O30 Cu9 N5 C22 -77.0(5) . . . . ? O31 Cu9 N5 C22 96.5(4) . . . . ? O9 C24 N6 C23 -10.1(9) . . . . ? C25 C24 N6 C23 173.1(5) . . . . ? O9 C24 N6 Cu3 148.8(5) . . . . ? C25 C24 N6 Cu3 -28.0(7) . . . . ? N5 C23 N6 C24 -10.6(8) . . . . ? S3 C23 N6 C24 168.7(4) . . . . ? N5 C23 N6 Cu3 -172.5(4) . . . . ? S3 C23 N6 Cu3 6.8(4) . . . . ? S4 Cu3 N6 C24 87.1(4) . . . . ? S2 Cu3 N6 C24 -58.4(4) . . . . ? Cu4 Cu3 N6 C24 160.4(4) . . . . ? Cu2 Cu3 N6 C24 -123.1(4) . . . . ? S4 Cu3 N6 C23 -111.4(3) . . . . ? S2 Cu3 N6 C23 103.1(3) . . . . ? Cu4 Cu3 N6 C23 -38.2(3) . . . . ? Cu2 Cu3 N6 C23 38.3(3) . . . . ? N8 C33 N7 C32 177.1(5) . . . . ? S4 C33 N7 C32 0.8(7) . . . . ? N8 C33 N7 Cu10 -4.0(8) . . . . ? S4 C33 N7 Cu10 179.7(3) . . . . ? C31 C32 N7 C33 -176.6(5) . . . . ? C31 C32 N7 Cu10 4.4(7) . . . . ? O12 Cu10 N7 C33 11.6(5) . . . . ? O32 Cu10 N7 C33 154(7) . . . . ? O10 Cu10 N7 C33 175.7(5) . . . . ? O33 Cu10 N7 C33 -95.4(5) . . . . ? O12 Cu10 N7 C32 -169.5(4) . . . . ? O32 Cu10 N7 C32 -27(7) . . . . ? O10 Cu10 N7 C32 -5.4(4) . . . . ? O33 Cu10 N7 C32 83.6(4) . . . . ? O12 C34 N8 C33 8.6(9) . . . . ? C35 C34 N8 C33 -171.2(5) . . . . ? O12 C34 N8 Cu4 175.4(4) . . . . ? C35 C34 N8 Cu4 -4.5(7) . . . . ? N7 C33 N8 C34 -8.6(8) . . . . ? S4 C33 N8 C34 167.8(4) . . . . ? N7 C33 N8 Cu4 -177.4(4) . . . . ? S4 C33 N8 Cu4 -1.0(4) . . . . ? S3 Cu4 N8 C34 88.4(5) . . . . ? S5 Cu4 N8 C34 -62.7(5) . . . . ? Cu3 Cu4 N8 C34 158.1(4) . . . . ? Cu5 Cu4 N8 C34 -123.8(4) . . . . ? S3 Cu4 N8 C33 -103.4(3) . . . . ? S5 Cu4 N8 C33 105.4(3) . . . . ? Cu3 Cu4 N8 C33 -33.8(3) . . . . ? Cu5 Cu4 N8 C33 44.3(3) . . . . ? N10 C43 N9 C42 178.8(6) . . . . ? S5 C43 N9 C42 2.3(8) . . . . ? N10 C43 N9 Cu11 11.1(8) . . . . ? S5 C43 N9 Cu11 -165.4(3) . . . . ? C41 C42 N9 C43 -171.3(8) . . . . ? C41 C42 N9 Cu11 -2.0(9) . . . . ? O15 Cu11 N9 C43 -4.1(5) . . . . ? O13 Cu11 N9 C43 170.3(6) . . . . ? O34 Cu11 N9 C43 90.1(9) . . . . ? O35 Cu11 N9 C43 -101(2) . . . . ? O35' Cu11 N9 C43 -101.5(9) . . . . ? O15 Cu11 N9 C42 -172.6(5) . . . . ? O13 Cu11 N9 C42 1.8(6) . . . . ? O34 Cu11 N9 C42 -78.4(9) . . . . ? O35 Cu11 N9 C42 90(2) . . . . ? O35' Cu11 N9 C42 90.0(8) . . . . ? O15 C44 N10 C43 0.7(10) . . . . ? C45 C44 N10 C43 -177.8(5) . . . . ? O15 C44 N10 Cu5 168.4(5) . . . . ? C45 C44 N10 Cu5 -10.1(8) . . . . ? N9 C43 N10 C44 -9.9(9) . . . . ? S5 C43 N10 C44 166.7(4) . . . . ? N9 C43 N10 Cu5 -179.7(5) . . . . ? S5 C43 N10 Cu5 -3.0(5) . . . . ? S6 Cu5 N10 C44 87.2(5) . . . . ? S4 Cu5 N10 C44 -59.6(5) . . . . ? Cu6 Cu5 N10 C44 156.1(5) . . . . ? Cu4 Cu5 N10 C44 -123.3(5) . . . . ? S5 Cu5 N10 C44 -167.3(5) . . . . ? S6 Cu5 N10 C43 -103.6(3) . . . . ? S4 Cu5 N10 C43 109.6(3) . . . . ? Cu6 Cu5 N10 C43 -34.7(3) . . . . ? Cu4 Cu5 N10 C43 45.9(3) . . . . ? S5 Cu5 N10 C43 1.9(3) . . . . ? N12 C53 N11 C52 -177.0(4) . . . . ? S6 C53 N11 C52 1.6(6) . . . . ? N12 C53 N11 Cu12 7.2(7) . . . . ? S6 C53 N11 Cu12 -174.2(2) . . . . ? C51 C52 N11 C53 -167.4(4) . . . . ? C51 C52 N11 Cu12 9.0(5) . . . . ? O18 Cu12 N11 C53 -14.7(4) . . . . ? O16 Cu12 N11 C53 166.5(4) . . . . ? O19 Cu12 N11 C53 70.4(8) . . . . ? O36 Cu12 N11 C53 -105.8(4) . . . . ? O18 Cu12 N11 C52 169.2(3) . . . . ? O16 Cu12 N11 C52 -9.6(3) . . . . ? O19 Cu12 N11 C52 -105.7(7) . . . . ? O36 Cu12 N11 C52 78.1(3) . . . . ? O18 C54 N12 C53 -8.2(8) . . . . ? C55 C54 N12 C53 167.6(5) . . . . ? O18 C54 N12 Cu6 177.1(4) . . . . ? C55 C54 N12 Cu6 -7.2(7) . . . . ? N11 C53 N12 C54 7.1(7) . . . . ? S6 C53 N12 C54 -171.6(4) . . . . ? N11 C53 N12 Cu6 -177.3(4) . . . . ? S6 C53 N12 Cu6 4.0(4) . . . . ? S5 Cu6 N12 C54 69.2(5) . . . . ? S1 Cu6 N12 C54 -81.3(4) . . . . ? Cu5 Cu6 N12 C54 133.5(4) . . . . ? Cu1 Cu6 N12 C54 -149.0(4) . . . . ? S5 Cu6 N12 C53 -106.0(3) . . . . ? S1 Cu6 N12 C53 103.5(3) . . . . ? Cu5 Cu6 N12 C53 -41.7(3) . . . . ? Cu1 Cu6 N12 C53 35.8(3) . . . . ? N14 C63 N13 C62 -177.2(5) . . . . ? S7 C63 N13 C62 2.0(7) . . . . ? N14 C63 N13 Cu13 12.9(7) . . . . ? S7 C63 N13 Cu13 -167.9(2) . . . . ? C61 C62 N13 C63 -168.7(5) . . . . ? C61 C62 N13 Cu13 2.3(5) . . . . ? O21 Cu13 N13 C63 -19.5(4) . . . . ? O5 Cu13 N13 C63 -73(2) 2_556 . . . ? O20 Cu13 N13 C63 167.7(4) . . . . ? O37 Cu13 N13 C63 79.2(4) . . . . ? O21 Cu13 N13 C62 169.9(4) . . . . ? O5 Cu13 N13 C62 116(2) 2_556 . . . ? O20 Cu13 N13 C62 -3.0(4) . . . . ? O37 Cu13 N13 C62 -91.4(4) . . . . ? O21 C64 N14 C63 -6.5(8) . . . . ? C65 C64 N14 C63 174.6(5) . . . . ? O21 C64 N14 Cu15 -177.1(4) . . . . ? C65 C64 N14 Cu15 3.9(6) . . . . ? N13 C63 N14 C64 3.7(8) . . . . ? S7 C63 N14 C64 -175.5(4) . . . . ? N13 C63 N14 Cu15 175.1(4) . . . . ? S7 C63 N14 Cu15 -4.1(5) . . . . ? S8 Cu15 N14 C64 -83.2(4) . . . . ? S9 Cu15 N14 C64 69.2(4) . . . . ? Cu17 Cu15 N14 C64 134.8(4) . . . . ? Cu16 Cu15 N14 C64 -148.0(4) . . . . ? S8 Cu15 N14 C63 105.2(3) . . . . ? S9 Cu15 N14 C63 -102.4(3) . . . . ? Cu17 Cu15 N14 C63 -36.9(3) . . . . ? Cu16 Cu15 N14 C63 40.4(3) . . . . ? N16 C73 N15 C72 -176.3(4) . . . . ? S8 C73 N15 C72 2.6(6) . . . . ? N16 C73 N15 Cu14 -1.3(7) . . . . ? S8 C73 N15 Cu14 177.6(2) . . . . ? C71 C72 N15 C73 178.9(4) . . . . ? C71 C72 N15 Cu14 3.3(5) . . . . ? O17 Cu14 N15 C73 -125(4) 1_655 . . . ? O24 Cu14 N15 C73 -12.0(4) . . . . ? O22 Cu14 N15 C73 179.6(4) . . . . ? O38 Cu14 N15 C73 84.5(4) . . . . ? O17 Cu14 N15 C72 50(4) 1_655 . . . ? O24 Cu14 N15 C72 163.3(3) . . . . ? O22 Cu14 N15 C72 -5.1(3) . . . . ? O38 Cu14 N15 C72 -100.2(3) . . . . ? O24 C74 N16 C73 -6.9(7) . . . . ? C75 C74 N16 C73 171.3(4) . . . . ? O24 C74 N16 Cu16 -166.8(4) . . . . ? C75 C74 N16 Cu16 11.4(6) . . . . ? N15 C73 N16 C74 14.4(7) . . . . ? S8 C73 N16 C74 -164.5(3) . . . . ? N15 C73 N16 Cu16 177.4(4) . . . . ? S8 C73 N16 Cu16 -1.6(4) . . . . ? S7 Cu16 N16 C74 -91.9(4) . . . . ? S9 Cu16 N16 C74 57.6(4) 2_655 . . . ? Cu15 Cu16 N16 C74 -161.1(4) . . . . ? Cu17 Cu16 N16 C74 119.1(4) 2_655 . . . ? S7 Cu16 N16 C73 106.2(3) . . . . ? S9 Cu16 N16 C73 -104.3(3) 2_655 . . . ? Cu15 Cu16 N16 C73 37.0(3) . . . . ? Cu17 Cu16 N16 C73 -42.8(3) 2_655 . . . ? N18 C83 N17 C82 -179.8(5) . . . . ? S9 C83 N17 C82 -0.6(8) . . . . ? N18 C83 N17 Cu18 6.3(8) . . . . ? S9 C83 N17 Cu18 -174.5(3) . . . . ? C81 C82 N17 C83 -176.7(6) . . . . ? C81 C82 N17 Cu18 -2.0(7) . . . . ? O27 Cu18 N17 C83 6.8(5) . . . . ? O25 Cu18 N17 C83 175.8(5) . . . . ? O40 Cu18 N17 C83 103(2) . . . . ? O39 Cu18 N17 C83 -84.8(5) . . . . ? O27 Cu18 N17 C82 -167.5(4) . . . . ? O25 Cu18 N17 C82 1.5(5) . . . . ? O40 Cu18 N17 C82 -72(2) . . . . ? O39 Cu18 N17 C82 100.9(5) . . . . ? O27 C84 N18 C83 2.9(9) . . . . ? C85 C84 N18 C83 -175.5(4) . . . . ? O27 C84 N18 Cu17 174.8(4) . . . . ? C85 C84 N18 Cu17 -3.5(7) . . . . ? N17 C83 N18 C84 -14.0(8) . . . . ? S9 C83 N18 C84 166.7(4) . . . . ? N17 C83 N18 Cu17 172.9(4) . . . . ? S9 C83 N18 Cu17 -6.4(4) . . . . ? S8 Cu17 N18 C84 -66.6(5) 2_655 . . . ? S7 Cu17 N18 C84 87.1(4) . . . . ? Cu15 Cu17 N18 C84 156.6(4) . . . . ? Cu16 Cu17 N18 C84 -127.1(4) 2_655 . . . ? S8 Cu17 N18 C83 106.1(3) 2_655 . . . ? S7 Cu17 N18 C83 -100.2(3) . . . . ? Cu15 Cu17 N18 C83 -30.8(3) . . . . ? Cu16 Cu17 N18 C83 45.6(3) 2_655 . . . ? N1 C3 S1 Cu2 -131.0(4) . . . . ? N2 C3 S1 Cu2 51.8(4) . . . . ? N1 C3 S1 Cu6 127.6(4) . . . . ? N2 C3 S1 Cu6 -49.6(4) . . . . ? N4 Cu2 S1 C3 28.9(2) . . . . ? S3 Cu2 S1 C3 179.19(17) . . . . ? Cu1 Cu2 S1 C3 -53.43(17) . . . . ? Cu3 Cu2 S1 C3 -102.28(17) . . . . ? N4 Cu2 S1 Cu6 137.27(15) . . . . ? S3 Cu2 S1 Cu6 -72.42(6) . . . . ? Cu1 Cu2 S1 Cu6 54.96(4) . . . . ? Cu3 Cu2 S1 Cu6 6.11(8) . . . . ? N12 Cu6 S1 C3 -22.9(2) . . . . ? S5 Cu6 S1 C3 -178.90(16) . . . . ? Cu5 Cu6 S1 C3 105.86(16) . . . . ? Cu1 Cu6 S1 C3 57.80(16) . . . . ? N12 Cu6 S1 Cu2 -134.86(14) . . . . ? S5 Cu6 S1 Cu2 69.13(6) . . . . ? Cu5 Cu6 S1 Cu2 -6.11(8) . . . . ? Cu1 Cu6 S1 Cu2 -54.17(4) . . . . ? N3 C13 S2 Cu1 -145.5(3) . . . . ? N4 C13 S2 Cu1 38.3(4) . . . . ? N3 C13 S2 Cu3 110.4(4) . . . . ? N4 C13 S2 Cu3 -65.9(3) . . . . ? N2 Cu1 S2 C13 35.5(2) . . . . ? S6 Cu1 S2 C13 -175.74(18) . . . . ? Cu2 Cu1 S2 C13 -47.36(18) . . . . ? Cu6 Cu1 S2 C13 -98.71(19) . . . . ? N2 Cu1 S2 Cu3 138.77(15) . . . . ? S6 Cu1 S2 Cu3 -72.44(6) . . . . ? Cu2 Cu1 S2 Cu3 55.95(4) . . . . ? Cu6 Cu1 S2 Cu3 4.60(7) . . . . ? N6 Cu3 S2 C13 -13.9(2) . . . . ? S4 Cu3 S2 C13 -170.92(15) . . . . ? Cu4 Cu3 S2 C13 111.13(16) . . . . ? Cu2 Cu3 S2 C13 64.45(15) . . . . ? N6 Cu3 S2 Cu1 -131.13(14) . . . . ? S4 Cu3 S2 Cu1 71.85(6) . . . . ? Cu4 Cu3 S2 Cu1 -6.10(7) . . . . ? Cu2 Cu3 S2 Cu1 -52.78(4) . . . . ? N5 C23 S3 Cu4 -143.4(4) . . . . ? N6 C23 S3 Cu4 37.3(4) . . . . ? N5 C23 S3 Cu2 112.7(4) . . . . ? N6 C23 S3 Cu2 -66.6(4) . . . . ? N8 Cu4 S3 C23 33.8(3) . . . . ? S5 Cu4 S3 C23 -172.7(2) . . . . ? Cu3 Cu4 S3 C23 -46.6(2) . . . . ? Cu5 Cu4 S3 C23 -102.6(2) . . . . ? N8 Cu4 S3 Cu2 138.67(17) . . . . ? S5 Cu4 S3 Cu2 -67.75(6) . . . . ? Cu3 Cu4 S3 Cu2 58.32(4) . . . . ? Cu5 Cu4 S3 Cu2 2.31(7) . . . . ? N4 Cu2 S3 C23 -11.0(2) . . . . ? S1 Cu2 S3 C23 -167.40(18) . . . . ? Cu1 Cu2 S3 C23 106.94(19) . . . . ? Cu3 Cu2 S3 C23 64.38(18) . . . . ? N4 Cu2 S3 Cu4 -129.00(12) . . . . ? S1 Cu2 S3 Cu4 74.60(6) . . . . ? Cu1 Cu2 S3 Cu4 -11.06(7) . . . . ? Cu3 Cu2 S3 Cu4 -53.62(4) . . . . ? N7 C33 S4 Cu3 -136.6(4) . . . . ? N8 C33 S4 Cu3 46.8(4) . . . . ? N7 C33 S4 Cu5 118.4(4) . . . . ? N8 C33 S4 Cu5 -58.2(4) . . . . ? N6 Cu3 S4 C33 32.7(3) . . . . ? S2 Cu3 S4 C33 179.51(19) . . . . ? Cu4 Cu3 S4 C33 -51.40(19) . . . . ? Cu2 Cu3 S4 C33 -108.07(19) . . . . ? N6 Cu3 S4 Cu5 137.63(19) . . . . ? S2 Cu3 S4 Cu5 -75.55(6) . . . . ? Cu4 Cu3 S4 Cu5 53.54(4) . . . . ? Cu2 Cu3 S4 Cu5 -3.13(7) . . . . ? N10 Cu5 S4 C33 -11.4(2) . . . . ? S6 Cu5 S4 C33 -166.97(18) . . . . ? Cu6 Cu5 S4 C33 118.10(18) . . . . ? Cu4 Cu5 S4 C33 63.84(18) . . . . ? S5 Cu5 S4 C33 62.17(18) . . . . ? N10 Cu5 S4 Cu3 -126.16(14) . . . . ? S6 Cu5 S4 Cu3 78.23(6) . . . . ? Cu6 Cu5 S4 Cu3 3.30(8) . . . . ? Cu4 Cu5 S4 Cu3 -50.96(4) . . . . ? S5 Cu5 S4 Cu3 -52.63(6) . . . . ? N9 C43 S5 Cu6 -129.8(4) . . . . ? N10 C43 S5 Cu6 53.4(4) . . . . ? N9 C43 S5 Cu4 120.5(5) . . . . ? N10 C43 S5 Cu4 -56.4(4) . . . . ? N9 C43 S5 Cu5 179.0(5) . . . . ? N10 C43 S5 Cu5 2.2(3) . . . . ? N12 Cu6 S5 C43 19.7(2) . . . . ? S1 Cu6 S5 C43 173.75(19) . . . . ? Cu5 Cu6 S5 C43 -55.81(19) . . . . ? Cu1 Cu6 S5 C43 -110.49(19) . . . . ? N12 Cu6 S5 Cu4 128.65(15) . . . . ? S1 Cu6 S5 Cu4 -77.25(6) . . . . ? Cu5 Cu6 S5 Cu4 53.19(4) . . . . ? Cu1 Cu6 S5 Cu4 -1.50(7) . . . . ? N12 Cu6 S5 Cu5 75.47(15) . . . . ? S1 Cu6 S5 Cu5 -130.44(4) . . . . ? Cu1 Cu6 S5 Cu5 -54.68(4) . . . . ? N8 Cu4 S5 C43 -9.2(2) . . . . ? S3 Cu4 S5 C43 -169.17(19) . . . . ? Cu3 Cu4 S5 C43 115.43(19) . . . . ? Cu5 Cu4 S5 C43 63.21(18) . . . . ? N8 Cu4 S5 Cu6 -124.56(14) . . . . ? S3 Cu4 S5 Cu6 75.52(6) . . . . ? Cu3 Cu4 S5 Cu6 0.12(7) . . . . ? Cu5 Cu4 S5 Cu6 -52.10(4) . . . . ? N8 Cu4 S5 Cu5 -72.46(14) . . . . ? S3 Cu4 S5 Cu5 127.62(5) . . . . ? Cu3 Cu4 S5 Cu5 52.22(5) . . . . ? N10 Cu5 S5 C43 -1.5(2) . . . . ? S6 Cu5 S5 C43 125.24(19) . . . . ? S4 Cu5 S5 C43 -111.33(19) . . . . ? Cu6 Cu5 S5 C43 125.60(19) . . . . ? Cu4 Cu5 S5 C43 -113.40(19) . . . . ? N10 Cu5 S5 Cu6 -127.09(14) . . . . ? S6 Cu5 S5 Cu6 -0.36(5) . . . . ? S4 Cu5 S5 Cu6 123.07(5) . . . . ? Cu4 Cu5 S5 Cu6 121.00(4) . . . . ? N10 Cu5 S5 Cu4 111.91(14) . . . . ? S6 Cu5 S5 Cu4 -121.36(5) . . . . ? S4 Cu5 S5 Cu4 2.07(5) . . . . ? Cu6 Cu5 S5 Cu4 -121.00(5) . . . . ? N11 C53 S6 Cu5 -130.2(3) . . . . ? N12 C53 S6 Cu5 48.5(3) . . . . ? N11 C53 S6 Cu1 125.1(3) . . . . ? N12 C53 S6 Cu1 -56.2(3) . . . . ? N10 Cu5 S6 C53 23.8(2) . . . . ? S4 Cu5 S6 C53 173.98(17) . . . . ? Cu6 Cu5 S6 C53 -56.48(16) . . . . ? Cu4 Cu5 S6 C53 -113.93(17) . . . . ? S5 Cu5 S6 C53 -56.20(17) . . . . ? N10 Cu5 S6 Cu1 134.57(17) . . . . ? S4 Cu5 S6 Cu1 -75.27(5) . . . . ? Cu6 Cu5 S6 Cu1 54.26(4) . . . . ? Cu4 Cu5 S6 Cu1 -3.18(7) . . . . ? S5 Cu5 S6 Cu1 54.55(6) . . . . ? N2 Cu1 S6 C53 -20.6(2) . . . . ? S2 Cu1 S6 C53 -173.30(18) . . . . ? Cu2 Cu1 S6 C53 106.08(18) . . . . ? Cu6 Cu1 S6 C53 58.09(18) . . . . ? N2 Cu1 S6 Cu5 -132.23(13) . . . . ? S2 Cu1 S6 Cu5 75.07(6) . . . . ? Cu2 Cu1 S6 Cu5 -5.55(7) . . . . ? Cu6 Cu1 S6 Cu5 -53.54(4) . . . . ? N13 C63 S7 Cu17 -123.6(4) . . . . ? N14 C63 S7 Cu17 55.7(4) . . . . ? N13 C63 S7 Cu16 134.3(4) . . . . ? N14 C63 S7 Cu16 -46.4(4) . . . . ? N18 Cu17 S7 C63 22.1(2) . . . . ? S8 Cu17 S7 C63 178.66(17) 2_655 . . . ? Cu15 Cu17 S7 C63 -58.02(17) . . . . ? Cu16 Cu17 S7 C63 -111.97(17) 2_655 . . . ? N18 Cu17 S7 Cu16 133.00(17) . . . . ? S8 Cu17 S7 Cu16 -70.42(5) 2_655 . . . ? Cu15 Cu17 S7 Cu16 52.89(3) . . . . ? Cu16 Cu17 S7 Cu16 -1.06(7) 2_655 . . . ? N16 Cu16 S7 C63 -26.5(2) . . . . ? S9 Cu16 S7 C63 -177.69(18) 2_655 . . . ? Cu15 Cu16 S7 C63 53.57(18) . . . . ? Cu17 Cu16 S7 C63 107.56(18) 2_655 . . . ? N16 Cu16 S7 Cu17 -132.93(15) . . . . ? S9 Cu16 S7 Cu17 75.91(6) 2_655 . . . ? Cu15 Cu16 S7 Cu17 -52.83(4) . . . . ? Cu17 Cu16 S7 Cu17 1.16(7) 2_655 . . . ? N15 C73 S8 Cu15 132.1(3) . . . . ? N16 C73 S8 Cu15 -48.8(4) . . . . ? N15 C73 S8 Cu17 -115.3(4) . . . 2_655 ? N16 C73 S8 Cu17 63.8(3) . . . 2_655 ? N14 Cu15 S8 C73 -21.2(2) . . . . ? S9 Cu15 S8 C73 -178.87(17) . . . . ? Cu17 Cu15 S8 C73 107.76(17) . . . . ? Cu16 Cu15 S8 C73 54.35(16) . . . . ? N14 Cu15 S8 Cu17 -128.81(15) . . . 2_655 ? S9 Cu15 S8 Cu17 73.53(6) . . . 2_655 ? Cu17 Cu15 S8 Cu17 0.16(8) . . . 2_655 ? Cu16 Cu15 S8 Cu17 -53.25(4) . . . 2_655 ? N17 C83 S9 Cu15 -125.2(4) . . . . ? N18 C83 S9 Cu15 54.1(4) . . . . ? N17 C83 S9 Cu16 127.5(4) . . . 2_655 ? N18 C83 S9 Cu16 -53.2(4) . . . 2_655 ? N14 Cu15 S9 C83 21.4(2) . . . . ? S8 Cu15 S9 C83 179.72(18) . . . . ? Cu17 Cu15 S9 C83 -53.93(18) . . . . ? Cu16 Cu15 S9 C83 -108.39(18) . . . . ? N14 Cu15 S9 Cu16 131.82(14) . . . 2_655 ? S8 Cu15 S9 Cu16 -69.85(5) . . . 2_655 ? Cu17 Cu15 S9 Cu16 56.51(4) . . . 2_655 ? Cu16 Cu15 S9 Cu16 2.04(8) . . . 2_655 ? O2 C1 O1 Cu7 -176.6(4) . . . . ? C2 C1 O1 Cu7 5.6(6) . . . . ? O3 Cu7 O1 C1 74.1(8) . . . . ? N1 Cu7 O1 C1 -1.9(4) . . . . ? O29 Cu7 O1 C1 172.5(3) . . . . ? O28 Cu7 O1 C1 -102.1(4) . . . . ? N2 C4 O3 Cu7 4.9(7) . . . . ? C5 C4 O3 Cu7 -177.8(3) . . . . ? O1 Cu7 O3 C4 -86.1(8) . . . . ? N1 Cu7 O3 C4 -10.7(4) . . . . ? O29 Cu7 O3 C4 174.3(4) . . . . ? O28 Cu7 O3 C4 90.1(4) . . . . ? O5 C11 O4 Cu8 175.2(4) . . . . ? C12 C11 O4 Cu8 -3.4(5) . . . . ? O6 Cu8 O4 C11 -57(3) . . . . ? N3 Cu8 O4 C11 0.7(3) . . . . ? O23 Cu8 O4 C11 175.2(3) 2_656 . . . ? O4 C11 O5 Cu13 1.1(7) . . . 2_556 ? C12 C11 O5 Cu13 179.7(3) . . . 2_556 ? N4 C14 O6 Cu8 8.0(7) . . . . ? C15 C14 O6 Cu8 -174.4(3) . . . . ? N3 Cu8 O6 C14 -1.3(4) . . . . ? O4 Cu8 O6 C14 56(3) . . . . ? O23 Cu8 O6 C14 -175.8(4) 2_656 . . . ? O8 C21 O7 Cu9 178.4(6) . . . . ? C22 C21 O7 Cu9 -4.9(8) . . . . ? O9 Cu9 O7 C21 -17(4) . . . . ? N5 Cu9 O7 C21 0.0(5) . . . . ? O30 Cu9 O7 C21 147.8(5) . . . . ? O31 Cu9 O7 C21 -125.0(5) . . . . ? N6 C24 O9 Cu9 21.9(9) . . . . ? C25 C24 O9 Cu9 -161.2(4) . . . . ? O7 Cu9 O9 C24 5(4) . . . . ? N5 Cu9 O9 C24 -12.4(5) . . . . ? O30 Cu9 O9 C24 -160.3(5) . . . . ? O31 Cu9 O9 C24 112.7(5) . . . . ? O11 C31 O10 Cu10 173.9(6) . . . . ? C32 C31 O10 Cu10 -4.3(9) . . . . ? N7 Cu10 O10 C31 5.5(5) . . . . ? O12 Cu10 O10 C31 82.5(8) . . . . ? O32 Cu10 O10 C31 -175.3(5) . . . . ? O33 Cu10 O10 C31 -88.6(5) . . . . ? N8 C34 O12 Cu10 4.1(9) . . . . ? C35 C34 O12 Cu10 -176.0(4) . . . . ? N7 Cu10 O12 C34 -11.7(5) . . . . ? O32 Cu10 O12 C34 169.6(5) . . . . ? O10 Cu10 O12 C34 -88.2(8) . . . . ? O33 Cu10 O12 C34 82.5(5) . . . . ? O14 C41 O13 Cu11 175.0(11) . . . . ? C42 C41 O13 Cu11 0.3(15) . . . . ? O15 Cu11 O13 C41 60(3) . . . . ? N9 Cu11 O13 C41 -1.2(10) . . . . ? O34 Cu11 O13 C41 160.5(10) . . . . ? O35 Cu11 O13 C41 -109.2(19) . . . . ? O35' Cu11 O13 C41 -109.1(11) . . . . ? N10 C44 O15 Cu11 6.4(10) . . . . ? C45 C44 O15 Cu11 -175.1(4) . . . . ? O13 Cu11 O15 C44 -65(2) . . . . ? N9 Cu11 O15 C44 -4.3(6) . . . . ? O34 Cu11 O15 C44 -165.6(6) . . . . ? O35 Cu11 O15 C44 104.0(17) . . . . ? O35' Cu11 O15 C44 103.9(8) . . . . ? O17 C51 O16 Cu12 175.3(4) . . . . ? C52 C51 O16 Cu12 -5.3(5) . . . . ? N11 Cu12 O16 C51 8.5(3) . . . . ? O18 Cu12 O16 C51 -7(2) . . . . ? O19 Cu12 O16 C51 173.8(3) . . . . ? O36 Cu12 O16 C51 -95.7(3) . . . . ? O16 C51 O17 Cu14 -0.2(6) . . . 1_455 ? C52 C51 O17 Cu14 -179.5(3) . . . 1_455 ? N12 C54 O18 Cu12 -5.3(8) . . . . ? C55 C54 O18 Cu12 178.9(4) . . . . ? N11 Cu12 O18 C54 13.7(4) . . . . ? O16 Cu12 O18 C54 29(2) . . . . ? O19 Cu12 O18 C54 -151.6(4) . . . . ? O36 Cu12 O18 C54 117.8(5) . . . . ? O20 C61 O19 Cu12 20.2(7) . . . . ? C62 C61 O19 Cu12 -158.6(4) . . . . ? N11 Cu12 O19 C61 1.8(9) . . . . ? O18 Cu12 O19 C61 87.1(4) . . . . ? O16 Cu12 O19 C61 -92.9(4) . . . . ? O36 Cu12 O19 C61 178.2(4) . . . . ? O19 C61 O20 Cu13 178.5(4) . . . . ? C62 C61 O20 Cu13 -2.7(6) . . . . ? O21 Cu13 O20 C61 -54.2(11) . . . . ? N13 Cu13 O20 C61 3.2(4) . . . . ? O5 Cu13 O20 C61 -173.0(3) 2_556 . . . ? O37 Cu13 O20 C61 100.3(4) . . . . ? N14 C64 O21 Cu13 -8.0(8) . . . . ? C65 C64 O21 Cu13 170.9(3) . . . . ? N13 Cu13 O21 C64 17.3(4) . . . . ? O5 Cu13 O21 C64 -166.2(4) 2_556 . . . ? O20 Cu13 O21 C64 74.2(11) . . . . ? O37 Cu13 O21 C64 -80.0(4) . . . . ? O23 C71 O22 Cu14 176.7(4) . . . . ? C72 C71 O22 Cu14 -6.2(5) . . . . ? N15 Cu14 O22 C71 6.3(3) . . . . ? O17 Cu14 O22 C71 -171.7(3) 1_655 . . . ? O24 Cu14 O22 C71 -55.0(8) . . . . ? O38 Cu14 O22 C71 101.2(3) . . . . ? O22 C71 O23 Cu8 14.4(6) . . . 2_656 ? C72 C71 O23 Cu8 -162.7(3) . . . 2_656 ? N16 C74 O24 Cu14 -12.7(7) . . . . ? C75 C74 O24 Cu14 169.2(3) . . . . ? N15 Cu14 O24 C74 18.5(4) . . . . ? O17 Cu14 O24 C74 -163.7(4) 1_655 . . . ? O22 Cu14 O24 C74 79.3(8) . . . . ? O38 Cu14 O24 C74 -76.9(4) . . . . ? O26 C81 O25 Cu18 -179.1(9) . . . . ? C82 C81 O25 Cu18 -0.5(11) . . . . ? O27 Cu18 O25 C81 71.6(15) . . . . ? N17 Cu18 O25 C81 -0.6(7) . . . . ? O40 Cu18 O25 C81 172.1(7) . . . . ? O39 Cu18 O25 C81 -93.9(7) . . . . ? N18 C84 O27 Cu18 14.9(8) . . . . ? C85 C84 O27 Cu18 -166.7(4) . . . . ? O25 Cu18 O27 C84 -88.4(13) . . . . ? N17 Cu18 O27 C84 -16.7(5) . . . . ? O40 Cu18 O27 C84 170.8(5) . . . . ? O39 Cu18 O27 C84 77.3(5) . . . . ? O3 Cu7 O28 C91 -131.4(6) . . . . ? O1 Cu7 O28 C91 47.7(6) . . . . ? N1 Cu7 O28 C91 -38.8(6) . . . . ? O29 Cu7 O28 C91 143.2(6) . . . . ? O3 Cu7 O29 C92 172.4(4) . . . . ? O1 Cu7 O29 C92 6.1(4) . . . . ? N1 Cu7 O29 C92 110.4(16) . . . . ? O28 Cu7 O29 C92 -89.5(4) . . . . ? N11 Cu12 O36 C100 -61.2(6) . . . . ? O18 Cu12 O36 C100 -151.8(5) . . . . ? O16 Cu12 O36 C100 23.7(5) . . . . ? O19 Cu12 O36 C100 119.8(5) . . . . ? O21 Cu13 O37 C96 154.2(4) . . . . ? N13 Cu13 O37 C96 62.1(4) . . . . ? O5 Cu13 O37 C96 -119.9(4) 2_556 . . . ? O20 Cu13 O37 C96 -22.1(4) . . . . ? N15 Cu14 O38 C97 76.8(4) . . . . ? O17 Cu14 O38 C97 -102.0(4) 1_655 . . . ? O24 Cu14 O38 C97 167.1(4) . . . . ? O22 Cu14 O38 C97 -7.6(4) . . . . ? O27 Cu18 O39 C98 -36.5(9) . . . . ? O25 Cu18 O39 C98 140.6(9) . . . . ? N17 Cu18 O39 C98 54.6(9) . . . . ? O40 Cu18 O39 C98 -126.4(9) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 2.375 _refine_diff_density_min -1.602 _refine_diff_density_rms 0.128 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.166 0.500 0.999 1962 325 ' ' 2 0.319 0.874 0.621 10 1 ' ' 3 0.452 0.016 0.216 11 9 ' ' 4 0.548 0.984 0.784 11 7 ' ' 5 0.680 0.126 0.379 10 1 ' ' _platon_squeeze_details ; ;