#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 28/11/2018' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section C' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section C' _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ; ? # name ; ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_introduction ; ? ; _publ_section_experimental ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_exptl_solution ; ? ; _publ_section_discussion ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. # enable this reference if Diamond ver. 2 was used for visualization #Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR, Bonn, Germany. # enable this reference if Diamond ver. 3 was used for visualization #Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany. # enable this reference if SIR97 was used for solving of the structure #Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., #Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997). #SIR97. A Package for Crystal Structure Solution by Direct Methods #and Refinement, Bari, Rome, Italy. # use this reference if SIR2002 was used for solving of the structure #Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C., #Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103 # enable this reference if bond valences were calculated #Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480. # enable this reference if Xshape wase used for crystal shape refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. # enable this reference if Flack coefficient was refined #Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Cu3.5 Fe0.5 Mo3 O14 H2' _chemical_formula_weight 784.3 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P 3 1 c' _symmetry_space_group_name_Hall 'P 3;-2c' _symmetry_Int_Tables_number 159 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,z+1/2 5 x-y,-y,z+1/2 6 -x,-x+y,z+1/2 _cell_length_a 7.6531 _cell_length_b 7.6531 _cell_length_c 9.411 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 477.3547 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 5.4567 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 703 _exptl_absorpt_coefficient_mu 12.294 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type '' _diffrn_radiation_source 'synchrotron light source' _diffrn_radiation_wavelength 0.4134 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_measurement_specimen_support ? _diffrn_reflns_number 1235 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 32.42 _diffrn_reflns_theta_full 30.98 _diffrn_measured_fraction_theta_max 0.84 _diffrn_measured_fraction_theta_full 0.9 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_unetI/netI 0.0194 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 747 _reflns_number_gt 683 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0308 _refine_ls_wR_factor_gt 0.0359 _refine_ls_R_factor_all 0.0344 _refine_ls_wR_factor_ref 0.0361 _refine_ls_goodness_of_fit_ref 2.29 _refine_ls_goodness_of_fit_gt 2.40 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 747 _refine_ls_number_parameters 69 _refine_ls_number_restraints 2 _refine_ls_number_constraints 2 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment 'refall' _refine_ls_shift/su_max 0.0466 _refine_ls_shift/su_mean 0.0020 _refine_diff_density_max 1.12 _refine_diff_density_min -1.25 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 370(80) _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ; 256 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param O5 . H1 . 0.9 0.05 O6 . H2 . 0.9 0.05 loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo Mo 0.43586(11) 0.04771(9) 0.0557(5) Uani 0.0073(2) 6 1 d . . . Cu(1) Cu 0.76044(15) 0.00049(18) -0.1899(5) Uani 0.0139(4) 6 1 d . . . Cu(2) Cu 0.666667 0.333333 0.3219(5) Uani 0.0172(8) 2 0.841(10) d . . . O1 O 0.5260(10) -0.0756(10) -0.0681(10) Uani 0.017(3) 6 1 d . . . O2 O 0.4490(9) 0.2841(10) 0.1688(10) Uani 0.014(3) 6 1 d . . . O3 O 0.2469(9) 0.0508(10) -0.0535(11) Uani 0.016(3) 6 1 d . . . O4 O 0.3055(10) -0.1315(10) 0.1794(9) Uani 0.016(3) 6 1 d . . . O5 O 0 0 -0.2820(16) Uani 0.015(4) 2 1 d . . . O6 O 0.666667 0.333333 -0.0526(17) Uani 0.018(4) 2 1 d . . . H1 H 0 0 -0.378(12) Uiso 0.06(7) 2 1 d . . . H2 H 0.666667 0.333333 -0.153(12) Uiso 0.06(7) 2 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mo Mo 0.0082(3) 0.0076(3) 0.0052(3) 0.0033(2) 0.0006(2) 0.0001(3) Cu(1) Cu 0.0117(4) 0.0177(5) 0.0110(6) 0.0063(4) -0.0008(4) -0.0040(4) Cu(2) Cu 0.0222(10) 0.0222(10) 0.0073(15) 0.0111(5) 0 0 O1 O 0.019(3) 0.016(3) 0.019(5) 0.011(3) 0.004(3) 0.003(3) O2 O 0.021(3) 0.010(3) 0.011(4) 0.008(2) 0.005(3) -0.001(2) O3 O 0.017(3) 0.010(3) 0.022(5) 0.007(2) -0.001(3) -0.002(3) O4 O 0.017(3) 0.019(3) 0.014(4) 0.011(3) 0.003(3) 0.002(3) O5 O 0.013(3) 0.013(3) 0.019(8) 0.0066(17) 0 0 O6 O 0.020(4) 0.020(4) 0.012(8) 0.0101(19) 0 0 loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mo O1 . . 1.836(10) ? Mo O2 . . 2.058(9) ? Mo O2 . 2_655 2.146(8) ? Mo O3 . . 1.784(9) ? Mo O4 . . 1.692(8) ? Mo O6 . . 2.253(8) ? Mo H2 . . 2.81(8) ? Cu(1) Cu(2) . 4_544 2.9787(9) ? Cu(1) O1 . . 1.957(9) ? Cu(1) O2 . 6_654 1.978(8) ? Cu(1) O3 . 2_655 1.953(9) ? Cu(1) O3 . 3_655 2.443(10) ? Cu(1) O4 . 4_654 2.391(8) ? Cu(1) O5 . 1_655 2.030(7) ? Cu(1) H1 . 1_655 2.55(8) ? Cu(1) H2 . . 2.992(13) ? Cu(2) O1 . 4_655 2.057(7) ? Cu(2) O1 . 5_555 2.057(9) ? Cu(2) O1 . 6_665 2.057(11) ? Cu(2) O2 . . 2.089(9) ? Cu(2) O2 . 2_655 2.089(11) ? Cu(2) O2 . 3_665 2.089(8) ? O1 O2 . 2_655 2.792(12) ? O1 O2 . 6_654 2.601(13) ? O1 O3 . . 2.753(13) ? O1 O3 . 2_655 2.846(9) ? O1 O4 . . 2.781(12) ? O1 O6 . . 2.757(7) ? O1 H2 . . 2.87(3) ? O2 O2 . 2_655 2.621(14) ? O2 O2 . 3_665 2.621(10) ? O2 O3 . . 2.683(12) ? O2 O4 . . 2.800(11) ? O2 O4 . 3_665 2.809(11) ? O2 O6 . . 2.575(15) ? O3 O3 . 2_555 2.993(14) ? O3 O3 . 3_555 2.993(10) ? O3 O4 . . 2.753(13) ? O3 O4 . 5_554 2.814(13) ? O3 O5 . . 2.759(15) ? O3 O6 . . 2.837(6) ? O3 H1 . 4_555 2.39(8) ? O3 H2 . . 2.99(4) ? O4 O4 . 2_545 2.878(12) ? O4 O4 . 3_655 2.878(15) ? O4 O5 . 4_555 2.994(10) ? O4 H2 . 4_545 2.29(8) ? O5 H1 . . 0.91(11) ? O6 H2 . . 0.95(11) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Mo O2 . . . 156.0(3) ? O1 Mo O2 . . 2_655 88.6(4) ? O1 Mo O3 . . . 99.0(5) ? O1 Mo O4 . . . 103.9(4) ? O1 Mo O6 . . . 84.1(3) ? O1 Mo H2 . . . 72.8(11) ? O2 Mo O2 . . 2_655 77.1(4) ? O2 Mo O3 . . . 88.3(4) ? O2 Mo O4 . . . 96.1(4) ? O2 Mo O6 . . . 73.2(3) ? O2 Mo H2 . . . 86.7(13) ? O2 Mo O3 2_655 . . 157.9(3) ? O2 Mo O4 2_655 . . 93.3(4) ? O2 Mo O6 2_655 . . 71.6(4) ? O2 Mo H2 2_655 . . 85.1(13) ? O3 Mo O4 . . . 104.7(4) ? O3 Mo O6 . . . 88.5(3) ? O3 Mo H2 . . . 77.6(10) ? O4 Mo O6 . . . 162.9(5) ? O4 Mo H2 . . . 176.4(5) ? O6 Mo H2 . . . 17.5(17) ? Cu(2) Cu(1) O1 4_544 . . 43.4(2) ? Cu(2) Cu(1) O2 4_544 . 6_654 44.4(2) ? Cu(2) Cu(1) O3 4_544 . 2_655 135.0(3) ? Cu(2) Cu(1) O3 4_544 . 3_655 80.3(2) ? Cu(2) Cu(1) O4 4_544 . 4_654 123.5(2) ? Cu(2) Cu(1) O5 4_544 . 1_655 128.25(17) ? Cu(2) Cu(1) H1 4_544 . 1_655 120.4(9) ? Cu(2) Cu(1) H2 4_544 . . 95.65(11) ? O1 Cu(1) O2 . . 6_654 82.8(3) ? O1 Cu(1) O3 . . 2_655 93.5(4) ? O1 Cu(1) O3 . . 3_655 85.5(4) ? O1 Cu(1) O4 . . 4_654 114.2(3) ? O1 Cu(1) O5 . . 1_655 160.8(4) ? O1 Cu(1) H1 . . 1_655 163.6(8) ? O1 Cu(1) H2 . . . 67.1(13) ? O2 Cu(1) O3 6_654 . 2_655 170.0(5) ? O2 Cu(1) O3 6_654 . 3_655 103.8(4) ? O2 Cu(1) O4 6_654 . 4_654 93.0(4) ? O2 Cu(1) O5 6_654 . 1_655 98.9(5) ? O2 Cu(1) H1 6_654 . 1_655 83.4(15) ? O2 Cu(1) H2 6_654 . . 99.2(15) ? O3 Cu(1) O3 2_655 . 3_655 85.1(4) ? O3 Cu(1) O4 2_655 . 4_654 80.1(3) ? O3 Cu(1) O5 2_655 . 1_655 87.7(4) ? O3 Cu(1) H1 2_655 . 1_655 101.6(14) ? O3 Cu(1) H2 2_655 . . 70.8(14) ? O3 Cu(1) O4 3_655 . 4_654 155.8(3) ? O3 Cu(1) O5 3_655 . 1_655 75.5(4) ? O3 Cu(1) H1 3_655 . 1_655 89.3(14) ? O3 Cu(1) H2 3_655 . . 141(2) ? O4 Cu(1) O5 4_654 . 1_655 84.8(3) ? O4 Cu(1) H1 4_654 . 1_655 75.3(9) ? O4 Cu(1) H2 4_654 . . 48.8(17) ? O5 Cu(1) H1 1_655 . 1_655 18.8(19) ? O5 Cu(1) H2 1_655 . . 130.7(10) ? H1 Cu(1) H2 1_655 . . 124.0(18) ? Cu(1) Cu(2) Cu(1) 4_655 . 5_555 119.86(4) ? Cu(1) Cu(2) Cu(1) 4_655 . 6_665 119.86(5) ? Cu(1) Cu(2) O1 4_655 . 4_655 40.8(2) ? Cu(1) Cu(2) O1 4_655 . 5_555 137.3(3) ? Cu(1) Cu(2) O1 4_655 . 6_665 94.5(2) ? Cu(1) Cu(2) O2 4_655 . . 110.0(2) ? Cu(1) Cu(2) O2 4_655 . 2_655 109.3(2) ? Cu(1) Cu(2) O2 4_655 . 3_665 41.5(2) ? Cu(1) Cu(2) Cu(1) 5_555 . 6_665 119.86(4) ? Cu(1) Cu(2) O1 5_555 . 4_655 94.5(3) ? Cu(1) Cu(2) O1 5_555 . 5_555 40.8(3) ? Cu(1) Cu(2) O1 5_555 . 6_665 137.3(3) ? Cu(1) Cu(2) O2 5_555 . . 109.3(3) ? Cu(1) Cu(2) O2 5_555 . 2_655 41.5(3) ? Cu(1) Cu(2) O2 5_555 . 3_665 110.0(3) ? Cu(1) Cu(2) O1 6_665 . 4_655 137.3(3) ? Cu(1) Cu(2) O1 6_665 . 5_555 94.5(3) ? Cu(1) Cu(2) O1 6_665 . 6_665 40.8(2) ? Cu(1) Cu(2) O2 6_665 . . 41.5(2) ? Cu(1) Cu(2) O2 6_665 . 2_655 110.0(2) ? Cu(1) Cu(2) O2 6_665 . 3_665 109.3(3) ? O1 Cu(2) O1 4_655 . 5_555 96.9(4) ? O1 Cu(2) O1 4_655 . 6_665 96.9(4) ? O1 Cu(2) O2 4_655 . . 150.3(3) ? O1 Cu(2) O2 4_655 . 2_655 112.7(3) ? O1 Cu(2) O2 4_655 . 3_665 77.7(3) ? O1 Cu(2) O1 5_555 . 6_665 96.9(4) ? O1 Cu(2) O2 5_555 . . 112.7(3) ? O1 Cu(2) O2 5_555 . 2_655 77.7(4) ? O1 Cu(2) O2 5_555 . 3_665 150.3(4) ? O1 Cu(2) O2 6_665 . . 77.7(3) ? O1 Cu(2) O2 6_665 . 2_655 150.3(3) ? O1 Cu(2) O2 6_665 . 3_665 112.7(4) ? O2 Cu(2) O2 . . 2_655 77.7(4) ? O2 Cu(2) O2 . . 3_665 77.7(4) ? O2 Cu(2) O2 2_655 . 3_665 77.7(4) ? Mo O1 Cu(1) . . . 138.0(3) ? Mo O1 Cu(2) . . 4_544 122.6(4) ? Mo O1 O2 . . 2_655 50.2(3) ? Mo O1 O2 . . 6_654 146.6(5) ? Mo O1 O3 . . . 39.8(3) ? Mo O1 O3 . . 2_655 100.2(3) ? Mo O1 O4 . . . 36.2(2) ? Mo O1 O6 . . . 54.4(3) ? Mo O1 H2 . . . 69.5(18) ? Cu(1) O1 Cu(2) . . 4_544 95.8(4) ? Cu(1) O1 O2 . . 2_655 100.0(3) ? Cu(1) O1 O2 . . 6_654 49.0(3) ? Cu(1) O1 O3 . . . 133.0(4) ? Cu(1) O1 O3 . . 2_655 43.2(3) ? Cu(1) O1 O4 . . . 158.8(4) ? Cu(1) O1 O6 . . . 85.1(3) ? Cu(1) O1 H2 . . . 74.0(12) ? Cu(2) O1 O2 4_544 . 2_655 157.2(4) ? Cu(2) O1 O2 4_544 . 6_654 51.7(3) ? Cu(2) O1 O3 4_544 . . 93.0(3) ? Cu(2) O1 O3 4_544 . 2_655 137.2(5) ? Cu(2) O1 O4 4_544 . . 100.7(3) ? Cu(2) O1 O6 4_544 . . 143.2(5) ? Cu(2) O1 H2 4_544 . . 127.2(19) ? O2 O1 O2 2_655 . 6_654 148.3(3) ? O2 O1 O3 2_655 . . 88.2(4) ? O2 O1 O3 2_655 . 2_655 56.8(3) ? O2 O1 O4 2_655 . . 60.6(3) ? O2 O1 O6 2_655 . . 55.3(4) ? O2 O1 H2 2_655 . . 73(2) ? O2 O1 O3 6_654 . . 108.2(4) ? O2 O1 O3 6_654 . 2_655 91.8(3) ? O2 O1 O4 6_654 . . 151.1(3) ? O2 O1 O6 6_654 . . 108.1(5) ? O2 O1 H2 6_654 . . 89(2) ? O3 O1 O3 . . 2_655 122.7(4) ? O3 O1 O4 . . . 59.7(3) ? O3 O1 O6 . . . 62.0(2) ? O3 O1 H2 . . . 64.2(5) ? O3 O1 O4 2_655 . . 117.0(4) ? O3 O1 O6 2_655 . . 60.8(3) ? O3 O1 H2 2_655 . . 63.1(5) ? O4 O1 O6 . . . 89.6(4) ? O4 O1 H2 . . . 105.6(18) ? O6 O1 H2 . . . 19(2) ? Mo O2 Mo . . 3_665 111.7(4) ? Mo O2 Cu(1) . . 6_665 121.2(3) ? Mo O2 Cu(2) . . . 101.5(4) ? Mo O2 O1 . . 3_665 94.9(4) ? Mo O2 O1 . . 6_665 138.7(5) ? Mo O2 O2 . . 2_655 53.0(3) ? Mo O2 O2 . . 3_665 103.0(4) ? Mo O2 O3 . . . 41.7(3) ? Mo O2 O4 . . . 36.9(2) ? Mo O2 O4 . . 3_665 148.5(4) ? Mo O2 O6 . . . 56.9(2) ? Mo O2 Cu(1) 3_665 . 6_665 121.4(4) ? Mo O2 Cu(2) 3_665 . . 98.6(2) ? Mo O2 O1 3_665 . 3_665 41.1(2) ? Mo O2 O1 3_665 . 6_665 103.2(4) ? Mo O2 O2 3_665 . 2_655 100.6(3) ? Mo O2 O2 3_665 . 3_665 49.9(2) ? Mo O2 O3 3_665 . . 97.6(4) ? Mo O2 O4 3_665 . . 148.6(5) ? Mo O2 O4 3_665 . 3_665 37.0(2) ? Mo O2 O6 3_665 . . 56.1(2) ? Cu(1) O2 Cu(2) 6_665 . . 94.1(4) ? Cu(1) O2 O1 6_665 . 3_665 108.3(4) ? Cu(1) O2 O1 6_665 . 6_665 48.3(3) ? Cu(1) O2 O2 6_665 . 2_655 130.3(5) ? Cu(1) O2 O2 6_665 . 3_665 129.4(4) ? Cu(1) O2 O3 6_665 . . 105.2(3) ? Cu(1) O2 O4 6_665 . . 87.6(3) ? Cu(1) O2 O4 6_665 . 3_665 86.5(4) ? Cu(1) O2 O6 6_665 . . 168.2(5) ? Cu(2) O2 O1 . . 3_665 139.7(3) ? Cu(2) O2 O1 . . 6_665 50.6(3) ? Cu(2) O2 O2 . . 2_655 51.2(3) ? Cu(2) O2 O2 . . 3_665 51.2(2) ? Cu(2) O2 O3 . . . 143.1(5) ? Cu(2) O2 O4 . . . 90.3(4) ? Cu(2) O2 O4 . . 3_665 90.0(3) ? Cu(2) O2 O6 . . . 97.6(4) ? O1 O2 O1 3_665 . 6_665 126.2(5) ? O1 O2 O2 3_665 . 2_655 121.1(4) ? O1 O2 O2 3_665 . 3_665 89.4(3) ? O1 O2 O3 3_665 . . 62.6(3) ? O1 O2 O4 3_665 . . 122.8(4) ? O1 O2 O4 3_665 . 3_665 59.5(3) ? O1 O2 O6 3_665 . . 61.7(3) ? O1 O2 O2 6_665 . 2_655 100.3(4) ? O1 O2 O2 6_665 . 3_665 82.7(3) ? O1 O2 O3 6_665 . . 152.5(3) ? O1 O2 O4 6_665 . . 105.6(4) ? O1 O2 O4 6_665 . 3_665 70.2(4) ? O1 O2 O6 6_665 . . 142.0(3) ? O2 O2 O2 2_655 . 3_665 60.0(3) ? O2 O2 O3 2_655 . . 93.4(4) ? O2 O2 O4 2_655 . . 62.3(3) ? O2 O2 O4 2_655 . 3_665 121.9(3) ? O2 O2 O6 2_655 . . 59.4(3) ? O2 O2 O3 3_665 . . 124.7(4) ? O2 O2 O4 3_665 . . 122.3(4) ? O2 O2 O4 3_665 . 3_665 62.0(3) ? O2 O2 O6 3_665 . . 59.4(3) ? O3 O2 O4 . . . 60.2(3) ? O3 O2 O4 . . 3_665 121.7(4) ? O3 O2 O6 . . . 65.3(3) ? O4 O2 O4 . . 3_665 174.1(4) ? O4 O2 O6 . . . 93.0(3) ? O4 O2 O6 3_665 . . 92.8(3) ? Mo O3 Cu(1) . . 2_545 123.7(4) ? Mo O3 Cu(1) . . 3_665 135.2(3) ? Mo O3 O1 . . . 41.2(3) ? Mo O3 O1 . . 3_665 99.8(3) ? Mo O3 O2 . . . 50.1(3) ? Mo O3 O3 . . 2_555 141.0(5) ? Mo O3 O3 . . 3_555 127.4(4) ? Mo O3 O4 . . . 36.5(2) ? Mo O3 O4 . . 5_554 100.6(4) ? Mo O3 O5 . . . 161.8(5) ? Mo O3 O6 . . . 52.5(3) ? Mo O3 H1 . . 4_555 100(2) ? Mo O3 H2 . . . 66.7(16) ? Cu(1) O3 Cu(1) 2_545 . 3_665 91.9(4) ? Cu(1) O3 O1 2_545 . . 92.2(3) ? Cu(1) O3 O1 2_545 . 3_665 134.5(4) ? Cu(1) O3 O2 2_545 . . 160.4(4) ? Cu(1) O3 O3 2_545 . 2_555 87.2(3) ? Cu(1) O3 O3 2_545 . 3_555 40.5(2) ? Cu(1) O3 O4 2_545 . . 101.8(3) ? Cu(1) O3 O4 2_545 . 5_554 79.1(3) ? Cu(1) O3 O5 2_545 . . 45.43(16) ? Cu(1) O3 O6 2_545 . . 139.7(5) ? Cu(1) O3 H1 2_545 . 4_555 91.4(14) ? Cu(1) O3 H2 2_545 . . 123.9(18) ? Cu(1) O3 O1 3_665 . . 122.7(4) ? Cu(1) O3 O1 3_665 . 3_665 43.3(3) ? Cu(1) O3 O2 3_665 . . 103.9(3) ? Cu(1) O3 O3 3_665 . 2_555 54.4(3) ? Cu(1) O3 O3 3_665 . 3_555 97.1(4) ? Cu(1) O3 O4 3_665 . . 165.9(4) ? Cu(1) O3 O4 3_665 . 5_554 56.8(3) ? Cu(1) O3 O5 3_665 . . 47.3(2) ? Cu(1) O3 O6 3_665 . . 82.9(3) ? Cu(1) O3 H1 3_665 . 4_555 105.2(14) ? Cu(1) O3 H2 3_665 . . 71.0(13) ? O1 O3 O1 . . 3_665 116.8(3) ? O1 O3 O2 . . . 89.0(3) ? O1 O3 O3 . . 2_555 177.0(5) ? O1 O3 O3 . . 3_555 121.0(3) ? O1 O3 O4 . . . 60.7(3) ? O1 O3 O4 . . 5_554 68.0(4) ? O1 O3 O5 . . . 120.6(4) ? O1 O3 O6 . . . 59.09(19) ? O1 O3 H1 . . 4_555 131.8(16) ? O1 O3 H2 . . . 59.8(3) ? O1 O3 O2 3_665 . . 60.6(3) ? O1 O3 O3 3_665 . 2_555 62.0(3) ? O1 O3 O3 3_665 . 3_555 121.9(4) ? O1 O3 O4 3_665 . . 122.5(4) ? O1 O3 O4 3_665 . 5_554 80.5(3) ? O1 O3 O5 3_665 . . 89.1(3) ? O1 O3 O6 3_665 . . 58.0(2) ? O1 O3 H1 3_665 . 4_555 93.3(4) ? O1 O3 H2 3_665 . . 58.8(4) ? O2 O3 O3 . . 2_555 92.6(4) ? O2 O3 O3 . . 3_555 124.3(4) ? O2 O3 O4 . . . 62.0(3) ? O2 O3 O4 . . 5_554 119.2(3) ? O2 O3 O5 . . . 145.9(4) ? O2 O3 O6 . . . 55.5(4) ? O2 O3 H1 . . 4_555 73.5(17) ? O2 O3 H2 . . . 73(2) ? O3 O3 O3 2_555 . 3_555 60.0(3) ? O3 O3 O4 2_555 . . 122.4(4) ? O3 O3 O4 2_555 . 5_554 108.9(4) ? O3 O3 O5 2_555 . . 57.1(3) ? O3 O3 O6 2_555 . . 119.9(3) ? O3 O3 H1 2_555 . 4_555 51.2(15) ? O3 O3 H2 2_555 . . 118.3(5) ? O3 O3 O4 3_555 . . 91.4(3) ? O3 O3 O4 3_555 . 5_554 115.6(4) ? O3 O3 O5 3_555 . . 57.1(3) ? O3 O3 O6 3_555 . . 179.8(5) ? O3 O3 H1 3_555 . 4_555 51.2(15) ? O3 O3 H2 3_555 . . 162(2) ? O4 O3 O4 . . 5_554 128.7(4) ? O4 O3 O5 . . . 145.4(3) ? O4 O3 O6 . . . 88.5(4) ? O4 O3 H1 . . 4_555 71.6(17) ? O4 O3 H2 . . . 103.2(16) ? O4 O3 O5 5_554 . . 65.0(4) ? O4 O3 O6 5_554 . . 64.6(4) ? O4 O3 H1 5_554 . 4_555 158.8(19) ? O4 O3 H2 5_554 . . 46(2) ? O5 O3 O6 . . . 123.0(5) ? O5 O3 H1 . . 4_555 95(2) ? O5 O3 H2 . . . 106(2) ? O6 O3 H1 . . 4_555 128.6(16) ? O6 O3 H2 . . . 18(2) ? H1 O3 H2 4_555 . . 144(2) ? Mo O4 Cu(1) . . 4_545 135.4(5) ? Mo O4 O1 . . . 39.9(3) ? Mo O4 O2 . . . 47.0(3) ? Mo O4 O2 . . 2_655 49.7(3) ? Mo O4 O3 . . . 38.8(2) ? Mo O4 O3 . . 5_555 123.8(4) ? Mo O4 O4 . . 2_545 132.6(5) ? Mo O4 O4 . . 3_655 96.5(4) ? Mo O4 O5 . . 4_555 93.1(4) ? Mo O4 H2 . . 4_545 143.5(8) ? Cu(1) O4 O1 4_545 . . 153.7(4) ? Cu(1) O4 O2 4_545 . . 99.9(4) ? Cu(1) O4 O2 4_545 . 2_655 143.3(4) ? Cu(1) O4 O3 4_545 . . 101.9(4) ? Cu(1) O4 O3 4_545 . 5_555 43.1(2) ? Cu(1) O4 O4 4_545 . 2_545 78.0(2) ? Cu(1) O4 O4 4_545 . 3_655 128.0(4) ? Cu(1) O4 O5 4_545 . 4_555 42.5(2) ? Cu(1) O4 H2 4_545 . 4_545 79.4(11) ? O1 O4 O2 . . . 86.1(3) ? O1 O4 O2 . . 2_655 59.9(3) ? O1 O4 O3 . . . 59.7(3) ? O1 O4 O3 . . 5_555 159.8(3) ? O1 O4 O4 . . 2_545 94.2(4) ? O1 O4 O4 . . 3_655 64.4(3) ? O1 O4 O5 . . 4_555 124.4(5) ? O1 O4 H2 . . 4_545 115.2(17) ? O2 O4 O2 . . 2_655 55.7(3) ? O2 O4 O3 . . . 57.8(3) ? O2 O4 O3 . . 5_555 76.9(3) ? O2 O4 O4 . . 2_545 175.7(4) ? O2 O4 O4 . . 3_655 123.7(3) ? O2 O4 O5 . . 4_555 63.3(2) ? O2 O4 H2 . . 4_545 132.4(17) ? O2 O4 O3 2_655 . . 87.8(3) ? O2 O4 O3 2_655 . 5_555 100.9(3) ? O2 O4 O4 2_655 . 2_545 128.0(5) ? O2 O4 O4 2_655 . 3_655 68.0(3) ? O2 O4 O5 2_655 . 4_555 118.6(4) ? O2 O4 H2 2_655 . 4_545 97.2(4) ? O3 O4 O3 . . 5_555 117.3(4) ? O3 O4 O4 . . 2_545 118.8(4) ? O3 O4 O4 . . 3_655 123.9(4) ? O3 O4 O5 . . 4_555 64.8(4) ? O3 O4 H2 . . 4_545 169.6(19) ? O3 O4 O4 5_555 . 2_545 103.5(3) ? O3 O4 O4 5_555 . 3_655 116.7(4) ? O3 O4 O5 5_555 . 4_555 56.6(4) ? O3 O4 H2 5_555 . 4_545 71(2) ? O4 O4 O4 2_545 . 3_655 60.0(3) ? O4 O4 O5 2_545 . 4_555 113.2(3) ? O4 O4 H2 2_545 . 4_545 51.1(16) ? O4 O4 O5 3_655 . 4_555 170.4(4) ? O4 O4 H2 3_655 . 4_545 51.1(16) ? O5 O4 H2 4_555 . 4_545 119.7(15) ? Cu(1) O5 Cu(1) 1_455 . 2_545 103.1(5) ? Cu(1) O5 Cu(1) 1_455 . 3_665 103.1(5) ? Cu(1) O5 O3 1_455 . . 102.8(6) ? Cu(1) O5 O3 1_455 . 2_555 45.0(3) ? Cu(1) O5 O3 1_455 . 3_555 59.0(4) ? Cu(1) O5 O4 1_455 . 4_554 52.69(16) ? Cu(1) O5 O4 1_455 . 5_554 155.4(5) ? Cu(1) O5 O4 1_455 . 6_554 81.5(2) ? Cu(1) O5 H1 1_455 . . 115.3(4) ? Cu(1) O5 Cu(1) 2_545 . 3_665 103.1(5) ? Cu(1) O5 O3 2_545 . . 59.0(3) ? Cu(1) O5 O3 2_545 . 2_555 102.8(6) ? Cu(1) O5 O3 2_545 . 3_555 45.0(3) ? Cu(1) O5 O4 2_545 . 4_554 155.4(5) ? Cu(1) O5 O4 2_545 . 5_554 81.50(18) ? Cu(1) O5 O4 2_545 . 6_554 52.7(2) ? Cu(1) O5 H1 2_545 . . 115.3(4) ? Cu(1) O5 O3 3_665 . . 45.0(3) ? Cu(1) O5 O3 3_665 . 2_555 59.0(3) ? Cu(1) O5 O3 3_665 . 3_555 102.8(6) ? Cu(1) O5 O4 3_665 . 4_554 81.50(14) ? Cu(1) O5 O4 3_665 . 5_554 52.69(17) ? Cu(1) O5 O4 3_665 . 6_554 155.4(5) ? Cu(1) O5 H1 3_665 . . 115.3(4) ? O3 O5 O3 . . 2_555 65.7(4) ? O3 O5 O3 . . 3_555 65.7(4) ? O3 O5 O4 . . 4_554 117.3(4) ? O3 O5 O4 . . 5_554 58.4(3) ? O3 O5 O4 . . 6_554 110.4(4) ? O3 O5 H1 . . . 141.2(3) ? O3 O5 O3 2_555 . 3_555 65.7(4) ? O3 O5 O4 2_555 . 4_554 58.4(3) ? O3 O5 O4 2_555 . 5_554 110.4(3) ? O3 O5 O4 2_555 . 6_554 117.3(4) ? O3 O5 H1 2_555 . . 141.2(3) ? O3 O5 O4 3_555 . 4_554 110.4(4) ? O3 O5 O4 3_555 . 5_554 117.3(4) ? O3 O5 O4 3_555 . 6_554 58.4(2) ? O3 O5 H1 3_555 . . 141.2(3) ? O4 O5 O4 4_554 . 5_554 118.6(2) ? O4 O5 O4 4_554 . 6_554 118.6(3) ? O4 O5 H1 4_554 . . 83.0(3) ? O4 O5 O4 5_554 . 6_554 118.6(3) ? O4 O5 H1 5_554 . . 83.0(3) ? O4 O5 H1 6_554 . . 83.0(3) ? Mo O6 Mo . . 2_655 101.1(5) ? Mo O6 Mo . . 3_665 101.1(5) ? Mo O6 O1 . . . 41.49(19) ? Mo O6 O1 . . 2_655 142.5(5) ? Mo O6 O1 . . 3_665 91.6(2) ? Mo O6 O2 . . . 49.9(3) ? Mo O6 O2 . . 2_655 52.3(3) ? Mo O6 O2 . . 3_665 99.1(6) ? Mo O6 O3 . . . 38.9(2) ? Mo O6 O3 . . 2_655 90.9(2) ? Mo O6 O3 . . 3_665 140.1(5) ? Mo O6 H2 . . . 116.9(4) ? Mo O6 Mo 2_655 . 3_665 101.1(5) ? Mo O6 O1 2_655 . . 91.6(2) ? Mo O6 O1 2_655 . 2_655 41.5(2) ? Mo O6 O1 2_655 . 3_665 142.5(5) ? Mo O6 O2 2_655 . . 99.1(6) ? Mo O6 O2 2_655 . 2_655 49.9(3) ? Mo O6 O2 2_655 . 3_665 52.3(4) ? Mo O6 O3 2_655 . . 140.1(5) ? Mo O6 O3 2_655 . 2_655 38.94(19) ? Mo O6 O3 2_655 . 3_665 90.9(3) ? Mo O6 H2 2_655 . . 116.9(4) ? Mo O6 O1 3_665 . . 142.5(5) ? Mo O6 O1 3_665 . 2_655 91.6(3) ? Mo O6 O1 3_665 . 3_665 41.49(18) ? Mo O6 O2 3_665 . . 52.3(3) ? Mo O6 O2 3_665 . 2_655 99.1(6) ? Mo O6 O2 3_665 . 3_665 49.9(4) ? Mo O6 O3 3_665 . . 90.9(2) ? Mo O6 O3 3_665 . 2_655 140.1(5) ? Mo O6 O3 3_665 . 3_665 38.9(2) ? Mo O6 H2 3_665 . . 116.9(4) ? O1 O6 O1 . . 2_655 119.7(3) ? O1 O6 O1 . . 3_665 119.7(2) ? O1 O6 O2 . . . 91.1(4) ? O1 O6 O2 . . 2_655 63.0(3) ? O1 O6 O2 . . 3_665 124.2(6) ? O1 O6 O3 . . . 58.9(2) ? O1 O6 O3 . . 2_655 61.1(2) ? O1 O6 O3 . . 3_665 176.6(7) ? O1 O6 H2 . . . 87.0(4) ? O1 O6 O1 2_655 . 3_665 119.7(3) ? O1 O6 O2 2_655 . . 124.2(5) ? O1 O6 O2 2_655 . 2_655 91.1(4) ? O1 O6 O2 2_655 . 3_665 63.0(3) ? O1 O6 O3 2_655 . . 176.6(7) ? O1 O6 O3 2_655 . 2_655 58.9(3) ? O1 O6 O3 2_655 . 3_665 61.1(3) ? O1 O6 H2 2_655 . . 87.0(4) ? O1 O6 O2 3_665 . . 63.0(3) ? O1 O6 O2 3_665 . 2_655 124.2(6) ? O1 O6 O2 3_665 . 3_665 91.1(4) ? O1 O6 O3 3_665 . . 61.1(2) ? O1 O6 O3 3_665 . 2_655 176.6(7) ? O1 O6 O3 3_665 . 3_665 58.9(2) ? O1 O6 H2 3_665 . . 87.0(4) ? O2 O6 O2 . . 2_655 61.2(5) ? O2 O6 O2 . . 3_665 61.2(4) ? O2 O6 O3 . . . 59.2(3) ? O2 O6 O3 . . 2_655 120.4(5) ? O2 O6 O3 . . 3_665 90.8(4) ? O2 O6 H2 . . . 144.0(3) ? O2 O6 O2 2_655 . 3_665 61.2(4) ? O2 O6 O3 2_655 . . 90.8(4) ? O2 O6 O3 2_655 . 2_655 59.2(3) ? O2 O6 O3 2_655 . 3_665 120.4(6) ? O2 O6 H2 2_655 . . 144.0(3) ? O2 O6 O3 3_665 . . 120.4(6) ? O2 O6 O3 3_665 . 2_655 90.8(4) ? O2 O6 O3 3_665 . 3_665 59.2(3) ? O2 O6 H2 3_665 . . 144.0(3) ? O3 O6 O3 . . 2_655 120.0(2) ? O3 O6 O3 . . 3_665 120.0(3) ? O3 O6 H2 . . . 89.8(4) ? O3 O6 O3 2_655 . 3_665 120.0(3) ? O3 O6 H2 2_655 . . 89.8(4) ? O3 O6 H2 3_665 . . 89.8(4) ? Cu(1) H1 Cu(1) 1_455 . 2_545 77(3) ? Cu(1) H1 Cu(1) 1_455 . 3_665 77(3) ? Cu(1) H1 O3 1_455 . 4_554 108.1(3) ? Cu(1) H1 O3 1_455 . 5_554 172.0(3) ? Cu(1) H1 O3 1_455 . 6_554 97.9(3) ? Cu(1) H1 O5 1_455 . . 46.0(18) ? Cu(1) H1 Cu(1) 2_545 . 3_665 77(3) ? Cu(1) H1 O3 2_545 . 4_554 172.0(3) ? Cu(1) H1 O3 2_545 . 5_554 97.9(3) ? Cu(1) H1 O3 2_545 . 6_554 108.1(3) ? Cu(1) H1 O5 2_545 . . 46.0(18) ? Cu(1) H1 O3 3_665 . 4_554 97.9(2) ? Cu(1) H1 O3 3_665 . 5_554 108.1(2) ? Cu(1) H1 O3 3_665 . 6_554 172.0(3) ? Cu(1) H1 O5 3_665 . . 46.0(18) ? O3 H1 O3 4_554 . 5_554 78(3) ? O3 H1 O3 4_554 . 6_554 78(3) ? O3 H1 O5 4_554 . . 134(2) ? O3 H1 O3 5_554 . 6_554 78(3) ? O3 H1 O5 5_554 . . 134(2) ? O3 H1 O5 6_554 . . 134(2) ? Mo H2 Mo . . 2_655 77(3) ? Mo H2 Mo . . 3_665 77(3) ? Mo H2 Cu(1) . . . 75.1(9) ? Mo H2 Cu(1) . . 2_655 142(4) ? Mo H2 Cu(1) . . 3_665 73.0(9) ? Mo H2 O1 . . . 37.7(8) ? Mo H2 O1 . . 2_655 113(3) ? Mo H2 O1 . . 3_665 78.9(18) ? Mo H2 O3 . . . 35.7(7) ? Mo H2 O3 . . 2_655 78.0(18) ? Mo H2 O3 . . 3_665 111(3) ? Mo H2 O4 . . 4_654 126.9(3) ? Mo H2 O4 . . 5_554 89.1(4) ? Mo H2 O4 . . 6_664 149.2(3) ? Mo H2 O6 . . . 45.6(16) ? Mo H2 Mo 2_655 . 3_665 77(3) ? Mo H2 Cu(1) 2_655 . . 73.0(9) ? Mo H2 Cu(1) 2_655 . 2_655 75.1(9) ? Mo H2 Cu(1) 2_655 . 3_665 142(4) ? Mo H2 O1 2_655 . . 78.9(18) ? Mo H2 O1 2_655 . 2_655 37.7(8) ? Mo H2 O1 2_655 . 3_665 113(3) ? Mo H2 O3 2_655 . . 111(3) ? Mo H2 O3 2_655 . 2_655 35.7(7) ? Mo H2 O3 2_655 . 3_665 78.0(18) ? Mo H2 O4 2_655 . 4_654 89.1(5) ? Mo H2 O4 2_655 . 5_554 149.2(3) ? Mo H2 O4 2_655 . 6_664 126.9(3) ? Mo H2 O6 2_655 . . 45.6(16) ? Mo H2 Cu(1) 3_665 . . 142(4) ? Mo H2 Cu(1) 3_665 . 2_655 73.0(9) ? Mo H2 Cu(1) 3_665 . 3_665 75.1(9) ? Mo H2 O1 3_665 . . 113(3) ? Mo H2 O1 3_665 . 2_655 78.9(18) ? Mo H2 O1 3_665 . 3_665 37.7(7) ? Mo H2 O3 3_665 . . 78.0(18) ? Mo H2 O3 3_665 . 2_655 111(3) ? Mo H2 O3 3_665 . 3_665 35.7(7) ? Mo H2 O4 3_665 . 4_654 149.2(3) ? Mo H2 O4 3_665 . 5_554 126.9(4) ? Mo H2 O4 3_665 . 6_664 89.1(5) ? Mo H2 O6 3_665 . . 45.6(16) ? Cu(1) H2 Cu(1) . . 2_655 118.7(8) ? Cu(1) H2 Cu(1) . . 3_665 118.7(8) ? Cu(1) H2 O1 . . . 38.9(2) ? Cu(1) H2 O1 . . 2_655 90.1(4) ? Cu(1) H2 O1 . . 3_665 150.9(14) ? Cu(1) H2 O3 . . . 92.8(5) ? Cu(1) H2 O3 . . 2_655 38.1(2) ? Cu(1) H2 O3 . . 3_665 147.9(15) ? Cu(1) H2 O4 . . 4_654 51.8(6) ? Cu(1) H2 O4 . . 5_554 77.1(14) ? Cu(1) H2 O4 . . 6_664 127(4) ? Cu(1) H2 O6 . . . 97(2) ? Cu(1) H2 Cu(1) 2_655 . 3_665 118.7(8) ? Cu(1) H2 O1 2_655 . . 150.9(14) ? Cu(1) H2 O1 2_655 . 2_655 38.9(2) ? Cu(1) H2 O1 2_655 . 3_665 90.1(4) ? Cu(1) H2 O3 2_655 . . 147.9(15) ? Cu(1) H2 O3 2_655 . 2_655 92.8(5) ? Cu(1) H2 O3 2_655 . 3_665 38.1(2) ? Cu(1) H2 O4 2_655 . 4_654 77.1(14) ? Cu(1) H2 O4 2_655 . 5_554 127(4) ? Cu(1) H2 O4 2_655 . 6_664 51.8(6) ? Cu(1) H2 O6 2_655 . . 97(2) ? Cu(1) H2 O1 3_665 . . 90.1(4) ? Cu(1) H2 O1 3_665 . 2_655 150.9(14) ? Cu(1) H2 O1 3_665 . 3_665 38.94(18) ? Cu(1) H2 O3 3_665 . . 38.1(2) ? Cu(1) H2 O3 3_665 . 2_655 147.9(15) ? Cu(1) H2 O3 3_665 . 3_665 92.8(5) ? Cu(1) H2 O4 3_665 . 4_654 127(4) ? Cu(1) H2 O4 3_665 . 5_554 51.8(6) ? Cu(1) H2 O4 3_665 . 6_664 77.1(14) ? Cu(1) H2 O6 3_665 . . 97(2) ? O1 H2 O1 . . 2_655 112.5(19) ? O1 H2 O1 . . 3_665 112.5(19) ? O1 H2 O3 . . . 56.0(7) ? O1 H2 O3 . . 2_655 58.1(8) ? O1 H2 O3 . . 3_665 145(4) ? O1 H2 O4 . . 4_654 89.6(8) ? O1 H2 O4 . . 5_554 73.3(5) ? O1 H2 O4 . . 6_664 150(4) ? O1 H2 O6 . . . 74(2) ? O1 H2 O1 2_655 . 3_665 112.5(19) ? O1 H2 O3 2_655 . . 145(4) ? O1 H2 O3 2_655 . 2_655 56.0(7) ? O1 H2 O3 2_655 . 3_665 58.1(8) ? O1 H2 O4 2_655 . 4_654 73.3(5) ? O1 H2 O4 2_655 . 5_554 150(4) ? O1 H2 O4 2_655 . 6_664 89.6(8) ? O1 H2 O6 2_655 . . 74(2) ? O1 H2 O3 3_665 . . 58.1(8) ? O1 H2 O3 3_665 . 2_655 145(4) ? O1 H2 O3 3_665 . 3_665 56.0(7) ? O1 H2 O4 3_665 . 4_654 150(4) ? O1 H2 O4 3_665 . 5_554 89.6(8) ? O1 H2 O4 3_665 . 6_664 73.3(5) ? O1 H2 O6 3_665 . . 74(2) ? O3 H2 O3 . . 2_655 111(2) ? O3 H2 O3 . . 3_665 111(2) ? O3 H2 O4 . . 4_654 133(2) ? O3 H2 O4 . . 5_554 62.8(3) ? O3 H2 O4 . . 6_664 115.2(13) ? O3 H2 O6 . . . 72(2) ? O3 H2 O3 2_655 . 3_665 111(2) ? O3 H2 O4 2_655 . 4_654 62.8(3) ? O3 H2 O4 2_655 . 5_554 115.2(13) ? O3 H2 O4 2_655 . 6_664 133(2) ? O3 H2 O6 2_655 . . 72(2) ? O3 H2 O4 3_665 . 4_654 115.2(13) ? O3 H2 O4 3_665 . 5_554 133(2) ? O3 H2 O4 3_665 . 6_664 62.8(3) ? O3 H2 O6 3_665 . . 72(2) ? O4 H2 O4 4_654 . 5_554 78(3) ? O4 H2 O4 4_654 . 6_664 78(3) ? O4 H2 O6 4_654 . . 133(2) ? O4 H2 O4 5_554 . 6_664 78(3) ? O4 H2 O6 5_554 . . 133(2) ? O4 H2 O6 6_664 . . 133(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H1 O3 . . 4_554 0.91(11) 2.39(8) 3.085(16) 134(2) ? O5 H1 O3 . . 5_554 0.91(11) 2.39(8) 3.085(16) 134(2) ? O5 H1 O3 . . 6_554 0.91(11) 2.39(8) 3.085(15) 134(2) ? O6 H2 Cu(1) . . . 0.95(11) 2.992(13) 3.241(7) 97(2) ? O6 H2 Cu(1) . . 2_655 0.95(11) 2.992(13) 3.241(7) 97(2) ? O6 H2 Cu(1) . . 3_665 0.95(11) 2.992(13) 3.241(7) 97(2) ? O6 H2 O4 . . 4_654 0.95(11) 2.29(8) 3.021(16) 133(2) ? O6 H2 O4 . . 5_554 0.95(11) 2.29(8) 3.021(16) 133(2) ? O6 H2 O4 . . 6_664 0.95(11) 2.29(8) 3.021(17) 133(2) ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 0 397.55 492.67 8.41 o -1 2 0 7411.91 7284.01 41.63 o 1 1 0 6542.82 6869.83 42.24 o 0 2 0 2645.48 2661.59 24.64 o -1 3 0 25776.90 24750.70 67.52 o 1 2 0 26331.30 24254.30 61.01 o 0 3 0 11843.90 11321.40 61.33 o -2 4 0 1443.71 1342.78 31.07 o 2 2 0 1468.48 1392.55 35.45 o -1 4 0 7273.03 7401.33 70.16 o 1 3 0 7434.41 7525.71 39.89 o 0 4 0 4895.72 4126.48 63.55 o -2 5 0 3351.51 3109.31 33.33 o 2 3 0 2827.53 2625.29 30.74 o -1 5 0 15590.10 16685.00 120.26 o 1 4 0 15264.90 14361.00 61.78 o 0 5 0 9313.37 9277.09 103.25 o -3 6 0 7253.60 7242.56 72.43 o 3 3 0 7759.67 7359.12 61.80 o -2 6 0 6229.00 6380.50 83.35 o 2 4 0 6610.55 6217.31 48.12 o -1 6 0 3892.93 4024.93 79.07 o 1 5 0 3838.63 3802.13 42.46 o 0 6 0 3274.67 3311.19 47.91 o -3 7 0 1295.09 1276.67 31.75 o 3 4 0 1260.96 1205.46 28.47 o -2 7 0 426.52 501.76 52.51 o 2 5 0 671.91 663.09 30.27 o -1 7 0 1593.95 1439.70 72.28 o 1 6 0 1756.95 1796.61 39.06 o 0 7 0 104.16 58.69 38.28 < -4 8 0 5481.70 5630.05 77.65 o 4 4 0 5091.46 5188.40 67.73 o -3 8 0 1725.53 1935.46 66.44 o 3 5 0 1680.20 1575.10 38.33 o -2 8 0 2811.44 3201.68 94.63 o 2 6 0 2853.01 2860.53 50.79 o -1 8 0 2724.12 2403.32 88.77 o 1 7 0 2652.20 2566.10 57.71 o 0 8 0 9.80 207.76 65.97 o -4 9 0 1536.18 1620.69 60.94 o 4 5 0 1763.80 1485.93 40.88 o -3 9 0 1054.38 1029.82 75.15 o 3 6 0 916.52 1100.47 46.32 o -2 9 0 4424.87 4490.37 113.01 o 2 7 0 4336.82 4064.39 74.60 o -1 9 0 1459.30 1448.98 40.50 o 1 8 0 1430.77 1379.62 54.00 o 0 9 0 60.41 107.17 40.46 < 5 5 0 2037.35 1930.34 88.34 o -4 10 0 756.43 741.43 72.21 o 4 6 0 690.53 590.42 59.44 o 3 7 0 436.26 549.47 60.89 o 2 8 0 226.87 346.69 57.96 o -1 10 0 1458.99 1442.70 45.24 o 1 9 0 1601.97 1468.03 59.85 o 0 10 0 938.56 869.89 49.60 o -5 11 0 2433.24 2816.19 92.38 o 5 6 0 2401.84 2579.53 77.77 o 4 7 0 1125.07 1234.07 78.06 o 3 8 0 637.51 608.62 67.46 o 0 1 1 3283.18 3398.75 18.18 o 0 1 -1 3513.77 3504.09 18.95 o 0 2 1 2032.39 1913.75 21.28 o 0 2 -1 1936.89 1911.35 33.37 o 1 2 1 3358.60 3632.96 23.88 o -1 3 -1 3719.98 3123.80 22.07 o -1 3 1 5523.99 5660.34 53.19 o 1 2 -1 5258.03 5161.39 35.44 o 0 3 1 1159.76 1105.32 17.54 o 0 3 -1 1169.59 1092.55 24.12 o 1 3 1 2185.97 2115.25 24.15 o -1 4 -1 2326.74 2232.15 25.62 o 2 3 1 2573.19 2492.48 25.97 o -2 5 -1 2581.46 2837.87 32.93 o -1 4 1 469.29 488.46 32.47 o 1 3 -1 543.44 580.83 19.34 o 0 4 1 5640.40 5835.20 41.19 o 0 4 -1 5949.44 6009.46 54.08 o 1 4 1 8589.49 9299.95 57.89 o -1 5 -1 8704.41 8485.21 69.34 o 2 4 1 3903.67 3692.61 38.81 o -2 6 -1 3728.67 3971.18 42.10 o 3 4 1 7505.11 7433.83 49.21 o -3 7 -1 7549.31 7848.78 57.66 o -2 5 1 11914.00 12508.80 91.94 o 2 3 -1 11960.90 13041.70 70.07 o -1 5 1 9834.36 10655.60 102.32 o 1 4 -1 9747.58 9815.61 53.92 o 0 5 1 354.05 412.42 25.53 o 0 5 -1 409.39 367.60 32.46 o 1 5 1 2326.68 2450.19 42.39 o -1 6 -1 2190.78 2332.18 60.65 o 2 5 1 3858.01 3841.20 45.37 o -2 7 -1 3934.01 4057.35 81.23 o 3 5 1 1571.31 1493.91 41.97 o -3 8 -1 1671.02 1841.18 65.34 o 4 5 1 3204.05 3087.76 65.41 o -4 9 -1 3065.06 3216.03 50.79 o -2 6 1 611.06 588.71 37.21 o 2 4 -1 490.75 560.55 24.80 o -1 6 1 1997.40 2310.13 70.50 o 1 5 -1 1865.30 1866.03 33.97 o 0 6 1 9188.52 9774.52 66.22 o 0 6 -1 9129.01 9645.92 89.39 o 1 6 1 491.84 416.44 37.20 o -1 7 -1 517.02 452.19 57.25 o 2 6 1 1977.55 1886.49 44.18 o -2 8 -1 2102.42 2127.68 77.78 o 3 6 1 1178.78 1234.95 51.44 o -3 9 -1 1196.12 1146.31 70.41 o 4 6 1 411.78 382.47 65.26 o -4 10 -1 411.20 312.83 70.00 o 5 6 1 645.60 530.95 88.98 o -5 11 -1 712.27 698.72 70.38 o -3 7 1 3027.54 3122.58 63.25 o 3 4 -1 3065.26 3258.34 50.45 o -2 7 1 3700.92 4018.76 81.94 o 2 5 -1 3757.59 3933.01 47.56 o -1 7 1 373.25 403.64 66.73 o 1 6 -1 414.04 401.46 30.99 o 0 7 1 10.17 5.47 34.63 < 0 7 -1 7.73 6.20 64.88 < 1 7 1 4496.89 4340.85 59.26 o -1 8 -1 4491.02 4665.31 108.65 o 2 7 1 595.01 486.82 43.03 o -2 9 -1 608.16 470.05 71.84 o 3 7 1 3035.14 3038.91 74.89 o -3 10 -1 3016.47 2946.81 96.07 o -3 8 1 1550.40 1626.38 64.60 o 3 5 -1 1620.13 1648.74 44.90 o -2 8 1 3050.56 3138.34 83.32 o 2 6 -1 3141.14 3239.45 48.97 o -1 8 1 4050.85 3988.59 59.61 o 1 7 -1 4052.73 4266.15 54.49 o 0 8 1 1306.70 1238.35 38.68 o 0 8 -1 1200.27 1215.26 46.33 o 1 8 1 800.94 715.93 47.78 o 2 8 1 118.89 59.42 46.66 < 3 8 1 884.88 788.16 63.83 o -4 9 1 3402.00 3596.61 81.87 o 4 5 -1 3300.65 3401.54 62.49 o -3 9 1 1064.79 893.75 71.50 o 3 6 -1 998.77 1049.10 48.88 o -2 9 1 37.11 24.79 77.28 < 2 7 -1 42.38 27.70 56.13 < -1 9 1 2036.76 2047.90 39.42 o 1 8 -1 2021.03 2113.22 61.33 o 0 9 1 533.25 588.16 42.30 o 0 9 -1 526.65 452.15 41.93 o 1 9 1 1341.89 1359.76 52.54 o -1 10 -1 1366.39 1215.31 47.07 o -4 10 1 101.54 25.88 58.69 < 4 6 -1 79.83 24.42 56.86 < 3 7 -1 1547.61 1546.46 66.41 o 2 8 -1 192.49 204.15 61.24 o -1 10 1 2074.80 2374.52 48.18 o 1 9 -1 2197.51 1809.61 63.89 o 5 6 -1 1426.37 1512.72 74.43 o 4 7 -1 55.13 30.25 78.01 < 3 8 -1 325.76 300.78 75.47 o 0 1 -2 8418.60 7555.62 38.02 o 1 1 2 52889.80 56509.80 153.40 o -1 2 -2 52004.20 56899.50 158.52 o 0 2 2 27086.40 26047.80 69.28 o 0 2 -2 27194.20 25664.60 72.82 o 1 2 2 11408.10 10514.20 55.29 o -1 3 -2 11598.90 11384.90 43.36 o 2 2 2 186.84 194.70 33.18 o -2 4 -2 213.55 190.34 20.78 o -1 3 2 2670.68 2266.49 23.46 o 1 2 -2 1802.28 2151.33 38.42 o 0 3 2 557.14 509.03 17.88 o 0 3 -2 469.13 364.10 31.01 o 1 3 2 16683.60 16040.40 76.04 o -1 4 -2 16728.90 16939.90 58.07 o 2 3 2 11909.60 11184.00 72.98 o -2 5 -2 11563.20 11846.40 55.55 o 3 3 2 3230.99 2838.64 61.10 o -3 6 -2 3662.07 3816.62 56.00 o 2 2 -2 378.02 335.55 28.08 o -1 4 2 13542.10 12868.80 60.00 o 1 3 -2 13343.20 14056.90 103.95 o 0 4 2 14166.40 13624.00 50.63 o 0 4 -2 14178.10 14086.20 115.03 o 1 4 2 4586.44 4209.18 35.57 o -1 5 -2 4229.17 4102.77 50.95 o 2 4 2 655.31 787.89 26.63 o -2 6 -2 855.06 777.85 25.54 o 3 4 2 1029.63 1009.21 43.78 o -3 7 -2 1000.23 1050.78 30.65 o 4 4 2 5157.15 5031.18 98.49 o -4 8 -2 4944.01 5499.17 78.33 o -2 5 2 13465.40 14065.20 102.84 o 2 3 -2 13837.80 13893.30 74.66 o -1 5 2 4207.51 4223.23 67.80 o 1 4 -2 4622.62 4717.26 76.64 o 0 5 2 579.45 625.18 19.33 o 0 5 -2 556.41 612.40 33.56 o 1 5 2 1593.24 1483.47 29.21 o -1 6 -2 1516.73 1505.62 43.08 o 2 5 2 5928.15 5669.52 49.49 o -2 7 -2 6032.35 6862.97 97.15 o 3 5 2 677.61 628.75 52.52 o -3 8 -2 601.90 549.58 34.64 o 4 5 2 1959.67 2080.44 93.45 o -4 9 -2 2164.38 2325.03 46.00 o -5 10 -2 315.27 288.02 54.69 o 3 3 -2 3323.56 3547.30 72.08 o -2 6 2 3790.63 3988.19 66.26 o 2 4 -2 3496.12 3310.62 46.84 o -1 6 2 1420.73 1414.57 32.49 o 1 5 -2 1566.49 1451.30 35.78 o 0 6 2 2558.40 2678.91 35.81 o 0 6 -2 2635.64 2746.35 53.36 o 1 6 2 6333.08 6074.08 51.69 o -1 7 -2 6417.71 6893.21 83.22 o 2 6 2 211.54 164.05 34.27 o -2 8 -2 168.13 174.98 59.79 < 3 6 2 563.57 518.17 44.85 o -3 9 -2 556.32 602.77 70.01 o -4 10 -2 2582.21 2814.45 90.93 o -5 11 -2 601.63 741.33 73.66 o -3 7 2 365.94 421.14 47.04 o 3 4 -2 403.97 412.41 37.92 o -2 7 2 8030.94 7861.76 100.27 o 2 5 -2 7779.50 7775.07 72.34 o -1 7 2 5173.14 5504.12 54.57 o 1 6 -2 5163.36 5363.82 57.86 o 0 7 2 962.77 822.61 30.28 o 0 7 -2 884.83 1010.42 60.55 o 1 7 2 1018.98 929.49 40.49 o -1 8 -2 855.93 843.66 77.33 o 2 7 2 365.86 259.96 38.28 o -2 9 -2 265.16 315.72 71.82 o -3 10 -2 3991.50 4178.91 116.61 o 4 4 -2 4998.57 4995.35 96.28 o -3 8 2 3009.61 2956.35 73.45 o 3 5 -2 3222.20 3252.21 62.13 o -2 8 2 45.04 41.92 62.70 < 2 6 -2 54.90 26.24 39.73 < -1 8 2 215.51 160.04 39.01 o 1 7 -2 304.41 269.43 45.21 o 0 8 2 4238.02 4042.95 47.90 o 0 8 -2 4249.60 4515.08 94.35 o 1 8 2 38.87 24.79 34.26 < 2 8 2 110.12 116.65 46.29 < 4 5 -2 1982.61 2042.51 59.87 o -3 9 2 179.01 115.56 66.35 < 3 6 -2 146.51 105.35 51.76 < -2 9 2 125.62 119.20 17.86 o 2 7 -2 164.27 78.01 54.32 < -1 9 2 21.54 2.55 29.52 < 1 8 -2 54.48 8.02 45.93 < 0 9 2 3232.86 3091.15 49.32 o 0 9 -2 3350.22 3143.30 64.31 o 1 9 2 707.20 575.46 41.94 o 5 5 -2 809.19 768.81 91.18 o 4 6 -2 3650.95 3646.60 78.57 o 3 7 -2 3924.96 3861.07 97.60 o -2 10 2 59.45 68.89 21.14 o 2 8 -2 65.70 86.75 60.51 < -1 10 2 1227.17 945.23 41.59 o 1 9 -2 1056.38 1177.10 65.29 o 5 6 -2 85.93 48.48 82.02 < 4 7 -2 1096.28 927.99 91.19 o 3 8 -2 1226.96 1071.45 85.73 o 0 2 3 1021.82 1039.39 21.92 o 0 2 -3 1105.23 1067.35 19.00 o 1 2 3 702.91 720.12 20.80 o -1 3 -3 765.52 749.78 21.90 o -1 3 3 20460.80 21616.20 76.53 o 1 2 -3 21214.10 20616.00 66.77 o 0 3 3 2009.93 2011.09 26.70 o 0 3 -3 2032.41 1923.74 31.09 o 1 3 3 1808.64 1771.59 32.90 o -1 4 -3 1680.25 1583.41 24.48 o 2 3 3 7992.67 8021.98 64.08 o -2 5 -3 7967.57 8295.34 43.82 o -1 4 3 4873.38 4893.39 40.39 o 1 3 -3 4804.00 4795.95 70.50 o 0 4 3 8715.91 8701.72 57.92 o 0 4 -3 8447.98 8751.61 97.73 o 1 4 3 2052.83 1958.66 39.83 o -1 5 -3 2004.13 2231.86 36.17 o 2 4 3 5413.78 5162.50 59.39 o -2 6 -3 5616.49 6159.61 48.77 o 3 4 3 2248.99 2321.31 51.50 o -3 7 -3 2176.49 2421.59 39.45 o -2 5 3 3226.54 3344.31 21.96 o 2 3 -3 3118.81 3193.07 39.16 o -1 5 3 2625.69 2918.49 38.40 o 1 4 -3 2712.06 2899.42 66.56 o 0 5 3 879.09 780.44 31.74 o 0 5 -3 845.32 854.84 60.56 o 1 5 3 1365.37 1350.53 41.98 o -1 6 -3 1483.79 1575.20 50.01 o 2 5 3 3696.55 3576.22 62.18 o -2 7 -3 3720.84 3805.26 46.82 o 3 5 3 3521.61 3272.57 64.34 o -3 8 -3 3441.87 3789.23 49.35 o -4 9 -3 3001.07 3298.99 52.97 o -2 6 3 1903.94 1792.63 33.60 o 2 4 -3 2008.03 2079.58 42.74 o -1 6 3 2548.45 2403.95 39.47 o 1 5 -3 2678.93 2922.19 80.04 o 0 6 3 8137.28 7821.45 69.43 o 0 6 -3 8159.89 8705.83 86.33 o 1 6 3 156.63 120.67 43.02 < -1 7 -3 117.89 107.17 49.94 < 2 6 3 2932.61 2746.10 65.77 o -2 8 -3 2792.33 3089.56 69.78 o 3 6 3 1471.58 1210.02 68.97 o -3 9 -3 1450.47 1486.96 78.82 o -4 10 -3 64.33 30.98 41.92 < -3 7 3 5363.49 4958.52 33.34 o 3 4 -3 5356.96 5683.13 65.58 o -2 7 3 3490.39 3357.24 47.90 o 2 5 -3 3546.49 3381.91 57.05 o -1 7 3 554.03 501.79 37.93 o 1 6 -3 510.89 522.92 44.49 o 0 7 3 853.54 833.83 43.77 o 0 7 -3 934.69 1006.06 49.97 o 1 7 3 3189.12 2722.31 78.56 o -1 8 -3 3175.66 3472.46 85.87 o 2 7 3 274.00 179.00 71.09 < -2 9 -3 246.35 193.95 79.47 < -3 10 -3 1540.36 1503.02 98.16 o -3 8 3 331.14 248.29 33.54 o 3 5 -3 283.79 183.75 41.20 o -2 8 3 2539.71 2462.16 46.75 o 2 6 -3 2400.32 2388.84 54.05 o -1 8 3 4412.54 4145.54 60.72 o 1 7 -3 4375.94 4515.20 62.91 o 0 8 3 1116.85 557.42 45.24 o 0 8 -3 1159.01 1380.10 81.72 o 1 8 3 2096.97 1738.38 83.96 o -4 9 3 1291.99 1089.10 39.04 o 4 5 -3 1321.36 1339.42 57.28 o -3 9 3 876.78 903.09 45.96 o 3 6 -3 904.76 795.88 57.27 o -2 9 3 677.86 534.62 47.04 o 2 7 -3 672.73 638.55 59.44 o -1 9 3 1015.23 616.09 29.91 o 1 8 -3 996.33 869.22 56.90 o 0 9 3 476.81 395.61 51.78 o -4 10 3 504.61 466.36 41.20 o 4 6 -3 551.80 444.13 63.81 o -3 10 3 2183.00 1967.34 30.67 o 3 7 -3 2276.04 2178.13 93.46 o -2 10 3 575.65 461.64 55.06 o 2 8 -3 568.47 472.94 69.65 o 1 9 -3 1061.78 969.55 66.02 o -5 11 3 1311.57 1014.96 45.24 o 4 7 -3 232.68 125.77 85.31 < -1 2 -4 2912.91 2732.18 39.59 o 0 2 -4 1324.66 1345.05 21.56 o 1 2 4 34961.50 33352.00 98.36 o -1 3 -4 34518.30 33638.60 106.77 o 2 2 4 1025.21 930.82 40.52 o -2 4 -4 972.85 994.26 47.81 o 1 2 -4 33021.50 32428.60 66.53 o 0 3 4 8165.76 8304.75 63.12 o 0 3 -4 8402.97 8066.65 54.28 o 1 3 4 5456.66 5690.02 48.84 o -1 4 -4 5320.18 5509.04 53.97 o 2 3 4 883.18 865.13 34.66 o -2 5 -4 1146.87 1082.58 27.74 o 3 3 4 9497.36 9777.95 110.06 o -3 6 -4 9105.32 9551.40 72.85 o 2 2 -4 1181.49 1099.33 21.54 o -1 4 4 7704.35 8001.38 58.57 o 1 3 -4 7810.30 8390.49 56.74 o 0 4 4 2147.46 2011.34 33.26 o 0 4 -4 2234.65 2013.75 41.31 o 1 4 4 1581.53 1769.20 36.15 o -1 5 -4 1968.90 1865.70 31.42 o 2 4 4 6644.48 7030.83 69.36 o -2 6 -4 6543.91 6829.03 46.97 o 3 4 4 861.93 876.21 48.15 o -3 7 -4 896.93 987.13 36.84 o 4 4 4 3994.47 3569.48 93.98 o -4 8 -4 4306.87 4878.43 76.08 o -2 5 4 3472.23 3696.00 38.07 o 2 3 -4 3023.49 2759.36 42.80 o -1 5 4 3005.84 2780.49 36.94 o 1 4 -4 2664.80 2928.21 77.88 o 0 5 4 8240.00 8379.16 63.25 o 0 5 -4 8348.42 9126.31 119.89 o 1 5 4 1893.92 1809.43 46.74 o -1 6 -4 1938.13 1911.39 40.17 o 2 5 4 814.99 758.70 41.58 o -2 7 -4 648.62 593.38 29.18 o 3 5 4 3298.22 3325.44 63.96 o -3 8 -4 3538.41 3883.17 49.71 o -4 9 -4 1404.02 1529.22 45.61 o -5 10 -4 1577.11 1746.82 72.98 o -3 6 4 7150.71 7130.70 44.06 o 3 3 -4 7355.86 7592.05 96.23 o -2 6 4 5002.54 5132.71 53.12 o 2 4 -4 5179.08 4984.87 60.09 o -1 6 4 1489.75 1396.23 33.58 o 1 5 -4 1365.23 1440.22 70.08 o 0 6 4 2954.29 3029.51 51.17 o 0 6 -4 2884.62 2993.87 92.46 o 1 6 4 1572.36 1587.69 52.92 o -1 7 -4 1485.63 1641.95 56.57 o 2 6 4 1862.93 2073.77 83.23 o -2 8 -4 1906.78 2191.02 63.52 o 3 6 4 884.73 670.02 84.62 o -3 9 -4 746.36 948.22 41.94 o -4 10 -4 617.59 685.19 46.31 o -3 7 4 1261.85 1314.42 18.25 o 3 4 -4 1220.90 1218.40 39.41 o -2 7 4 351.38 331.80 33.18 o 2 5 -4 527.34 505.79 40.84 o -1 7 4 1044.55 1037.55 37.58 o 1 6 -4 1034.20 1102.84 78.07 o 0 7 -4 15.60 6.56 55.77 < 1 7 4 2766.91 2745.03 77.44 o -1 8 -4 2996.18 3057.14 80.37 o 2 7 4 4284.26 4143.85 101.65 o -2 9 -4 4372.30 4992.83 115.55 o -3 10 -4 264.30 248.27 90.41 < -4 8 4 4100.27 4362.31 43.15 o 4 4 -4 3986.47 3619.19 95.08 o -3 8 4 3330.35 3184.08 48.24 o 3 5 -4 3109.19 3107.14 63.95 o -2 8 4 1676.46 1595.34 41.97 o 2 6 -4 1599.97 1600.35 55.84 o -1 8 4 2999.47 2893.12 65.76 o 1 7 -4 2909.84 2896.57 86.94 o 0 8 4 207.03 126.50 55.41 < 0 8 -4 214.21 231.49 63.43 o 1 8 4 560.70 584.52 75.48 o -4 9 4 1520.81 1462.58 22.26 o 4 5 -4 1734.23 1580.33 63.87 o -3 9 4 668.59 846.05 42.67 o 3 6 -4 792.96 776.47 62.00 o -2 9 4 5560.81 5363.89 76.49 o 2 7 -4 5501.76 5299.62 89.30 o -1 9 4 683.76 665.90 56.89 o 1 8 -4 686.41 649.12 59.44 o 0 9 4 90.65 97.33 59.42 < -5 10 4 1759.47 1563.11 33.58 o 5 5 -4 1700.65 1474.73 81.38 o -4 10 4 803.36 719.93 21.15 o 4 6 -4 711.63 609.75 85.34 o -3 10 4 53.65 41.19 40.46 < 3 7 -4 141.97 54.68 74.73 < -2 10 4 378.66 455.74 54.32 o 2 8 -4 413.49 416.01 72.19 o 1 9 -4 795.60 718.46 63.82 o 0 2 -5 1032.07 997.43 27.38 o -1 3 -5 15422.20 15839.60 76.01 o 1 2 -5 3545.37 3693.97 42.86 o 0 3 -5 1262.63 1222.07 29.21 o 1 3 5 2136.74 2101.03 33.99 o -1 4 -5 2236.50 2367.38 40.94 o 2 3 5 2568.53 2632.52 39.48 o -2 5 -5 2484.35 2644.71 50.80 o 1 3 -5 585.84 564.28 16.41 o 0 4 5 3854.00 3857.19 53.46 o 0 4 -5 4066.26 4158.08 50.54 o 1 4 5 2025.46 1892.16 38.35 o -1 5 -5 1924.53 2187.07 32.87 o 2 4 5 4180.47 4321.98 57.46 o -2 6 -5 4020.34 4188.13 45.37 o 3 4 5 3803.88 3725.37 64.00 o -3 7 -5 3907.29 4204.81 45.72 o 2 3 -5 5920.52 6061.09 84.01 o -1 5 5 1325.06 1642.91 36.50 o 1 4 -5 1418.57 1340.08 63.88 o 0 5 5 388.53 347.50 32.45 o 0 5 -5 411.30 405.12 61.63 o 1 5 5 2990.77 3119.95 52.63 o -1 6 -5 2903.80 2857.29 47.15 o 2 5 5 2750.97 2754.73 58.82 o -2 7 -5 2763.98 3025.13 43.84 o 3 5 5 129.87 107.54 47.02 < -3 8 -5 141.60 80.56 41.19 < -4 9 -5 1802.78 2130.76 50.00 o -2 6 5 6337.65 6475.08 56.47 o 2 4 -5 6191.68 5905.12 62.33 o -1 6 5 2679.60 2630.88 51.16 o 1 5 -5 2556.74 2672.96 89.88 o 0 6 5 6126.97 6501.60 65.60 o 0 6 -5 6136.03 6675.71 122.03 o 1 6 5 214.51 171.34 43.02 o -1 7 -5 255.38 195.77 88.96 < 2 6 5 1410.70 1382.58 79.18 o -2 8 -5 1492.80 1535.57 50.36 o -3 9 -5 763.36 954.05 44.49 o -4 10 -5 504.60 571.37 45.94 o -3 7 5 1850.93 1838.55 31.76 o 3 4 -5 1819.04 1760.37 47.82 o -2 7 5 3515.35 3784.55 57.03 o 2 5 -5 3488.85 3335.90 65.07 o -1 7 5 25.35 23.33 40.10 < 1 6 -5 45.18 40.10 81.29 < 0 7 5 1219.83 1276.60 57.28 o 0 7 -5 1165.23 1148.12 99.23 o 1 7 5 3695.75 3430.31 84.80 o -1 8 -5 3701.48 4556.10 114.40 o 2 7 5 389.22 273.81 64.17 o -2 9 -5 414.01 447.73 86.05 o -3 10 -5 2218.43 2966.17 108.06 o -3 8 5 1579.94 1611.25 40.87 o 3 5 -5 1653.77 1683.61 59.49 o -2 8 5 2053.30 2073.62 50.02 o 2 6 -5 2216.23 2045.77 57.69 o -1 8 5 3400.34 3435.40 69.80 o 0 8 5 1219.02 1239.30 65.67 o 1 8 5 826.74 700.61 76.22 o -4 9 5 2941.59 2986.60 41.64 o 4 5 -5 2927.41 2659.64 76.34 o -3 9 5 1192.12 1294.73 42.68 o 3 6 -5 1236.29 1157.59 77.34 o -2 9 5 143.30 123.21 45.20 < 2 7 -5 125.71 97.33 65.25 < -1 9 5 1652.94 1536.70 66.05 o 1 8 -5 1690.51 1466.31 77.00 o 0 9 5 491.90 350.04 69.28 o -4 10 5 149.89 84.94 32.08 < -3 10 5 1938.92 1799.43 55.48 o 0 2 -6 18245.40 18232.90 101.58 o -1 3 -6 613.83 587.65 26.63 o -2 4 -6 44.44 50.30 47.39 < 1 2 -6 4716.88 4221.26 46.93 o 0 3 -6 80.62 66.71 22.60 < -1 4 -6 8639.69 9199.92 70.29 o 2 3 6 8863.13 8763.59 68.03 o -2 5 -6 8468.74 8658.67 79.04 o 3 3 6 1626.02 1835.03 62.42 o -3 6 -6 1960.27 1995.52 67.92 o 2 2 -6 220.21 188.13 22.60 o 1 3 -6 7041.86 6884.49 38.57 o 0 4 -6 7882.47 8045.99 65.42 o 1 4 6 4138.58 4207.62 65.14 o -1 5 -6 3894.61 3589.00 57.44 o 2 4 6 940.01 816.80 39.03 o -2 6 -6 1100.73 1085.08 52.54 o 3 4 6 960.40 940.42 46.69 o -3 7 -6 943.38 1000.23 41.95 o 4 4 6 3558.64 3269.31 100.88 o -4 8 -6 3242.20 3598.11 74.91 o 2 3 -6 8072.45 7923.62 42.26 o 1 4 -6 1859.33 1847.35 42.36 o 0 5 6 682.84 686.42 37.93 o 0 5 -6 675.04 661.61 44.86 o 1 5 6 1976.23 2104.21 47.47 o -1 6 -6 1914.60 1963.90 38.70 o 2 5 6 4456.38 4617.34 68.04 o -2 7 -6 4708.82 4949.41 58.18 o 3 5 6 2408.69 2229.33 88.37 o -3 8 -6 2186.49 2445.83 46.73 o -4 9 -6 1394.41 1670.35 47.43 o -5 10 -6 563.98 518.52 62.72 o 3 3 -6 1668.49 1606.22 62.06 o 2 4 -6 868.77 909.03 68.94 o -1 6 6 1017.12 956.19 36.85 o 1 5 -6 996.82 1103.19 83.54 o 0 6 6 1556.00 1640.90 55.84 o 0 6 -6 1595.27 1450.43 76.65 o 1 6 6 4434.50 4732.74 83.76 o -1 7 -6 4608.46 4376.34 127.31 o 2 6 6 112.34 57.23 67.44 < -2 8 -6 84.07 65.98 41.56 < -3 9 -6 190.66 152.38 43.38 o -4 10 -6 3110.24 3259.52 67.21 o 3 4 -6 870.00 899.49 46.69 o -2 7 6 5197.86 5040.32 55.64 o 2 5 -6 5057.57 5282.04 128.10 o -1 7 6 4443.43 4486.24 67.30 o 1 6 -6 4302.23 4207.78 116.67 o 0 7 6 293.86 411.61 50.68 o 1 7 6 570.18 526.55 64.18 o -1 8 -6 440.57 504.63 99.18 o 2 7 6 455.34 471.45 77.66 o -2 9 -6 343.53 444.79 90.05 o 4 4 -6 2518.11 2526.09 90.57 o -3 8 6 634.94 599.89 28.81 o 3 5 -6 721.46 564.91 60.54 o -2 8 6 149.44 117.02 36.45 o 2 6 -6 111.15 151.64 64.16 < -1 8 6 318.87 328.85 49.22 o 0 8 6 2404.92 2607.73 79.96 o -4 9 6 1373.33 1193.45 26.63 o -3 9 6 244.74 296.39 35.73 o -2 9 6 130.23 60.88 44.84 < -1 9 6 15.16 8.38 55.77 < -4 10 6 2127.91 1929.98 38.69 o -1 3 -7 2134.96 2139.15 38.00 o 1 2 -7 1646.83 1806.80 39.44 o 0 3 -7 702.42 753.25 28.09 o -1 4 -7 1004.41 1136.18 38.31 o -2 5 -7 6379.89 6592.00 73.33 o 1 3 -7 1983.12 1959.77 37.62 o 0 4 -7 4143.62 4168.52 56.72 o -1 5 -7 3423.45 3635.05 63.25 o 2 4 7 214.45 335.40 43.38 o -2 6 -7 257.48 167.34 48.12 o 3 4 7 2727.68 2943.06 55.52 o -3 7 -7 2627.41 2630.90 72.32 o 2 3 -7 2532.01 2551.25 29.23 o 1 4 -7 3313.84 3399.98 36.56 o 0 5 -7 268.60 211.09 40.10 o 1 5 7 730.54 707.91 47.05 o -1 6 -7 795.44 766.31 33.19 o 2 5 7 2627.99 2563.26 73.78 o -2 7 -7 2536.27 2599.60 49.67 o 3 5 7 1240.65 1170.38 71.51 o -3 8 -7 1268.49 1270.37 48.52 o -4 9 -7 1542.61 1993.43 54.00 o 2 4 -7 2009.27 1983.30 45.27 o 1 5 -7 851.51 830.90 46.69 o 0 6 7 6179.59 6263.79 79.48 o 0 6 -7 6218.85 6063.99 84.61 o 1 6 7 470.80 482.40 54.33 o -1 7 -7 449.28 606.36 61.99 o 2 6 7 2438.41 2367.97 83.62 o -2 8 -7 2397.47 2524.91 36.88 o -3 9 -7 688.16 777.12 51.78 o 3 4 -7 4887.81 4669.61 73.91 o 2 5 -7 2401.10 2256.06 107.73 o -1 7 7 414.58 376.28 37.92 o 0 7 7 11.50 4.01 47.02 < 1 7 7 2775.91 2830.13 81.81 o -2 9 -7 144.87 57.60 108.63 < -2 8 7 1941.14 1771.05 46.36 o -1 8 7 2753.98 2666.83 63.18 o 0 8 7 521.54 525.80 59.43 o -3 9 7 924.42 833.78 37.20 o -2 9 7 482.56 464.16 44.48 o -1 3 -8 13198.60 12748.40 78.27 o -2 4 -8 345.33 322.32 53.23 o 1 2 -8 7801.32 7575.69 75.66 o 0 3 -8 3238.17 3138.89 47.53 o -1 4 -8 3424.61 3529.09 51.92 o -2 5 -8 724.81 738.93 49.97 o -3 6 -8 5085.70 5396.77 117.48 o 2 2 -8 1659.69 1671.94 40.16 o 1 3 -8 3781.12 3725.55 51.21 o 0 4 -8 1059.52 1010.96 43.42 o -1 5 -8 3569.85 3642.01 63.25 o -2 6 -8 3432.76 3466.33 73.83 o 3 4 8 506.37 375.21 71.10 o -3 7 -8 496.26 452.51 59.80 o -4 8 -8 1487.64 1960.54 85.38 o 2 3 -8 1654.62 1586.71 31.03 o 1 4 -8 4833.86 4961.92 45.02 o 0 5 -8 3970.10 3989.86 67.28 o -1 6 -8 1635.75 1539.41 64.23 o 2 5 8 511.79 337.29 63.81 o -2 7 -8 357.61 324.49 47.40 o -3 8 -8 1295.34 1391.49 63.12 o -4 9 -8 1142.34 1582.82 55.45 o 3 3 -8 2969.55 2846.18 50.05 o 2 4 -8 3199.55 2637.27 37.64 o 1 5 -8 1526.21 1454.25 52.55 o 0 6 -8 2454.03 2697.91 83.99 o 1 6 8 997.71 984.13 60.55 o -1 7 -8 866.88 993.89 43.77 o 2 6 8 1526.25 1726.68 73.71 o -2 8 -8 1592.57 1750.85 55.10 o 0 7 8 133.32 61.61 51.03 < 1 7 8 873.22 754.61 66.74 o -1 8 8 1919.99 1941.03 60.59 o -1 3 -9 2409.49 2296.85 47.12 o 0 3 -9 401.12 410.57 35.73 o -1 4 -9 478.55 478.77 42.30 o -2 5 -9 1485.30 1503.51 57.66 o 1 3 -9 14.15 12.39 40.46 < 0 4 -9 1706.61 1727.20 46.72 o -1 5 -9 3531.23 3598.09 69.81 o -2 6 -9 2008.18 1824.16 70.82 o -3 7 -9 3119.53 3106.36 86.95 o 2 3 -9 4042.87 4131.75 43.15 o 1 4 -9 4002.87 4309.51 46.44 o 0 5 -9 42.31 14.22 43.01 < -1 6 -9 1600.03 1640.73 85.39 o -2 7 -9 2157.67 2164.11 104.41 o -3 8 -9 364.18 566.21 64.53 o 2 4 -9 1278.08 1229.54 31.74 o 1 5 -9 1333.79 1294.88 35.39 o 0 6 -9 4310.93 3480.22 40.95 o -1 7 -9 145.20 110.82 39.37 < -2 8 -9 1001.18 1110.67 58.00 o 3 4 -9 1650.03 1388.94 55.11 o 2 5 -9 1791.28 1632.51 71.53 o 1 6 -9 52.53 54.68 68.16 < 0 7 -9 106.01 15.31 82.38 < -1 3 -10 589.30 578.73 43.03 o -2 4 -10 313.20 293.49 55.05 o 0 3 -10 419.23 391.96 42.66 o -1 4 -10 5717.66 5676.39 70.66 o -2 5 -10 3685.14 3709.21 74.93 o -3 6 -10 1172.32 1190.37 97.04 o 2 2 -10 268.24 312.80 41.93 o 1 3 -10 5117.43 4915.12 63.68 o 0 4 -10 3772.23 3806.85 61.05 o -1 5 -10 1728.65 1934.33 61.31 o -2 6 -10 407.52 325.23 88.96 o -3 7 -10 340.13 158.96 105.73 < 2 3 -10 3465.78 3607.73 44.22 o 1 4 -10 437.46 433.16 56.88 o 0 5 -10 388.18 355.85 64.17 o -1 6 -10 331.92 277.08 76.56 o -2 7 -10 1852.01 1722.68 107.30 o 3 3 -10 886.91 783.81 48.14 o 2 4 -10 1222.39 1358.96 38.67 o 1 5 -10 283.47 312.07 33.54 o 0 6 -10 1036.51 1004.93 42.31 o -1 7 -10 2023.23 1990.43 85.05 o 3 4 -10 131.81 69.26 29.89 < 1 6 -10 1756.36 1782.04 86.13 o -1 3 -11 368.45 247.20 43.02 o 0 3 -11 585.09 527.29 47.04 o -1 4 -11 893.96 804.25 54.71 o -2 5 -11 2549.25 2411.95 74.13 o 1 3 -11 1391.55 1366.81 62.76 o 0 4 -11 3552.66 3653.71 90.63 o -1 5 -11 1287.03 1251.38 86.10 o -2 6 -11 865.02 842.50 98.11 o 2 3 -11 1743.70 1754.71 41.61 o 1 4 -11 1410.42 1510.91 76.26 o 0 5 -11 365.31 368.24 74.38 o -1 6 -11 314.48 167.34 90.42 < 2 4 -11 249.41 236.60 37.19 o 1 5 -11 597.22 618.81 40.84 o 0 6 -11 3919.18 3635.26 102.34 o -1 3 -12 5635.98 5406.01 78.32 o -2 4 -12 87.52 27.70 78.01 < 0 3 -12 1608.12 1581.93 73.71 o -1 4 -12 1836.90 1836.19 93.43 o -2 5 -12 196.73 142.17 88.58 < 2 2 -12 487.79 534.54 56.15 o 1 3 -12 2481.26 2454.12 74.12 o 0 4 -12 441.39 470.35 73.29 o -1 5 -12 441.43 370.08 87.51 o 2 3 -12 1024.41 1140.60 45.23 o 1 4 -12 1336.76 1471.76 79.54 o 0 5 -12 2901.50 3024.18 102.27 o -1 3 -13 2483.09 2339.42 103.33 o 0 3 -13 347.56 316.10 79.11 o -1 4 -13 195.20 60.15 79.84 < 1 3 -13 156.64 164.77 69.26 < loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status ? ? ? ? ? ? ? ? ?