data_820236_1086 _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze Geologiche, University RomaTre, Rome, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zanetti A.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Hawthorne F.C.' 'Dep. Geological Sciences, University of Manitoba, Winnipeg, Canada' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_common ? _chemical_name_mineral ; OXO-MANGANI-LEAKEITE ; _chemical_compound_source ; Hoskins mine, Grenfell, Forbes Co, New South Wales, Australia ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.07 K0.38 Li0.30 Mg2.30 Mn2.40 Na2.51 O24 Si8' _chemical_formula_weight 873.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0820 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg2+' 'Mg2+' 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn3+' 'Mn3+' 0.3370 0.7290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Li+' 'Li+' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_H-M_alt 'C 2/m' _space_group_name_Hall '-C 2y' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 9.868(4) _cell_length_b 17.877(10) _cell_length_c 5.291(3) _cell_angle_alpha 90 _cell_angle_beta 104.54(3) _cell_angle_gamma 90 _cell_volume 903.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 60 _cell_measurement_theta_min 2 _cell_measurement_theta_max 35 _exptl_crystal_description 'prism' _exptl_crystal_colour 'red orange' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.212 _exptl_crystal_F_000 857.39 _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.060 _exptl_absorpt_coefficient_mu 2.583 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.878 _exptl_absorpt_correction_T_max 0.945 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _exptl_absorpt_special_details ? _diffrn_radiation_probe 'x-ray' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'PHILIPS PW1100' _diffrn_measurement_method 'omega scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 2657 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.278 _diffrn_reflns_theta_max 30.024 _diffrn_reflns_theta_full 25.241 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _reflns_number_total 1369 _reflns_number_gt 934 _reflns_threshold_expression 'I > 3\s(I)' _reflns_special_details ? _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of I > 3sigma(I) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_extinction_coef 0.000022(2) _refine_ls_number_reflns 850 _refine_ls_number_parameters 120 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0504 _refine_ls_R_factor_gt 0.0186 _refine_ls_wR_factor_ref 0.0513 _refine_ls_wR_factor_gt 0.0185 _refine_ls_restrained_S_all 1.302 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1124(2) 0.08880(10) 0.2137(3) 0.0109(5) Uani 0.30(12) 1 d . . P . . O1B O2- 0.1124(2) 0.08880(10) 0.2137(3) 0.0109(5) Uani 0.70(12) 1 d . . P . . O2A O 0.1186(2) 0.16712(10) 0.7232(4) 0.0114(5) Uani 0.22(12) 1 d . . P . . O2B O2- 0.1186(2) 0.16712(10) 0.7232(4) 0.0114(5) Uani 0.78(12) 1 d . . P . . O3A O 0.1072(3) 0.0000 0.7035(5) 0.0141(8) Uani 0.03(8) 2 d S T P . . O3B O2- 0.1072(3) 0.0000 0.7035(5) 0.0141(8) Uani 0.97(8) 2 d S T P . . O4A O 0.3596(2) 0.24974(10) 0.7991(4) 0.0134(5) Uani 0.26(12) 1 d . . P . . O4B O2- 0.3596(2) 0.24974(10) 0.7991(4) 0.0134(5) Uani 0.74(12) 1 d . . P . . O5A O 0.3482(2) 0.12773(9) 0.0824(4) 0.0113(5) Uani 0.37(12) 1 d . . P . . O5B O2- 0.3482(2) 0.12773(9) 0.0824(4) 0.0113(5) Uani 0.63(12) 1 d . . P . . O6A O 0.3442(2) 0.11875(9) 0.5834(4) 0.0115(5) Uani 0.34(12) 1 d . . P . . O6B O2- 0.3442(2) 0.11875(9) 0.5834(4) 0.0115(5) Uani 0.66(12) 1 d . . P . . O7A O 0.3361(3) 0.0000 0.2967(5) 0.0138(7) Uani 0.38(8) 2 d S T P . . O7B O2- 0.3361(3) 0.0000 0.2967(5) 0.0138(7) Uani 0.62(8) 2 d S T P . . T1A Si 0.27928(7) 0.08586(3) 0.29200(13) 0.0070(2) Uani 0.71(11) 1 d . . P . . T1B Si4+ 0.27928(7) 0.08586(3) 0.29200(13) 0.0070(2) Uani 0.29(11) 1 d . . P . . T2A Si 0.28775(7) 0.17068(3) 0.79846(13) 0.0067(2) Uani 0.67(10) 1 d . . P . . T2B Si4+ 0.28775(7) 0.17068(3) 0.79846(13) 0.0067(2) Uani 0.33(10) 1 d . . P . . M1A Mg2+ 0.0000 0.08522(4) 0.5000 0.0083(3) Uani 0.553(5) 2 d S T P . . M1B Mn3+ 0.0000 0.08522(4) 0.5000 0.0083(3) Uani 0.447(5) 2 d S T P . . M2A Mg2+ 0.0000 0.18066(4) 0.0000 0.0078(2) Uani 0.247(5) 2 d S T P . . M2B Mn3+ 0.0000 0.18066(4) 0.0000 0.0078(2) Uani 0.753(5) 2 d S T P . . M3A Mg2+ 0.0000 0.0000 0.0000 0.0067(6) Uani 0.702(5) 4 d S T P . . M3B Li+ 0.0000 0.0000 0.0000 0.0067(6) Uani 0.298(5) 4 d S T P . . M4A Ca2+ 0.0000 0.27571(8) 0.5000 0.0159(5) Uani 0.034(10) 2 d S T P . . M4B Na+ 0.0000 0.27571(8) 0.5000 0.0159(5) Uani 0.966(10) 2 d S T P . . Aa Na+ 0.0000 0.5000 0.0000 0.029(2) Uani 0.172(2) 4 d S T P . . AB K+ 0.0000 0.5000 0.0000 0.029(2) Uani 0.115(2) 4 d S T P . . AMA Na+ 0.0407(4) 0.5000 0.0938(8) 0.0314(13) Uani 0.201(3) 2 d S T P . . AMB K+ 0.0407(4) 0.5000 0.0938(8) 0.0314(13) Uani 0.134(3) 2 d S T P . . loop_ _atom_site_aniso_label _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 O1A 0.0094(8) 0.0146(8) 0.0081(9) -0.0029(6) 0.0010(7) -0.0016(6) O1B 0.0094(8) 0.0146(8) 0.0081(9) -0.0029(6) 0.0010(7) -0.0016(6) O2A 0.0078(7) 0.0136(8) 0.0118(9) 0.0013(6) 0.0009(6) 0.0019(6) O2B 0.0078(7) 0.0136(8) 0.0118(9) 0.0013(6) 0.0009(6) 0.0019(6) O3A 0.0148(12) 0.0113(11) 0.0147(13) 0.0000 0.0013(10) 0.0000 O3B 0.0148(12) 0.0113(11) 0.0147(13) 0.0000 0.0013(10) 0.0000 O4A 0.0206(9) 0.0092(8) 0.0119(9) -0.0035(6) 0.0068(7) -0.0008(6) O4B 0.0206(9) 0.0092(8) 0.0119(9) -0.0035(6) 0.0068(7) -0.0008(6) O5A 0.0094(7) 0.0154(8) 0.0087(8) -0.0010(6) 0.0014(6) 0.0042(6) O5B 0.0094(7) 0.0154(8) 0.0087(8) -0.0010(6) 0.0014(6) 0.0042(6) O6A 0.0107(7) 0.0151(8) 0.0085(8) 0.0009(6) 0.0017(6) -0.0045(6) O6B 0.0107(7) 0.0151(8) 0.0085(8) 0.0009(6) 0.0017(6) -0.0045(6) O7A 0.0173(12) 0.0058(10) 0.0172(13) 0.0000 0.0021(10) 0.0000 O7B 0.0173(12) 0.0058(10) 0.0172(13) 0.0000 0.0021(10) 0.0000 T1A 0.0084(3) 0.0063(3) 0.0055(3) -0.0007(3) 0.0002(2) -0.0004(2) T1B 0.0084(3) 0.0063(3) 0.0055(3) -0.0007(3) 0.0002(2) -0.0004(2) T2A 0.0070(3) 0.0066(3) 0.0064(3) -0.0010(2) 0.0015(2) 0.0006(2) T2B 0.0070(3) 0.0066(3) 0.0064(3) -0.0010(2) 0.0015(2) 0.0006(2) M1A 0.0082(4) 0.0118(5) 0.0052(4) 0.0000 0.0021(3) 0.0000 M1B 0.0082(4) 0.0118(5) 0.0052(4) 0.0000 0.0021(3) 0.0000 M2A 0.0078(3) 0.0074(3) 0.0079(3) 0.0000 0.0014(2) 0.0000 M2B 0.0078(3) 0.0074(3) 0.0079(3) 0.0000 0.0014(2) 0.0000 M3A 0.0079(10) 0.0053(10) 0.0064(11) 0.0000 0.0009(8) 0.0000 M3B 0.0079(10) 0.0053(10) 0.0064(11) 0.0000 0.0009(8) 0.0000 M4A 0.0193(9) 0.0128(8) 0.0194(9) 0.0000 0.0118(6) 0.0000 M4B 0.0193(9) 0.0128(8) 0.0194(9) 0.0000 0.0118(6) 0.0000 AA 0.022(3) 0.041(4) 0.028(3) 0.0000 0.018(3) 0.0000 AB 0.022(3) 0.041(4) 0.028(3) 0.0000 0.018(3) 0.0000 AMA 0.032(2) 0.035(2) 0.035(2) 0.0000 0.022(2) 0.0000 AMB 0.032(2) 0.035(2) 0.035(2) 0.0000 0.022(2) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.595(2) . ? T1A O5A 1.622(2) . ? T1A O6A 1.624(2) . ? T1A O7A 1.6321(13) . ? T2A O4A 1.581(2) . ? T2A O2A 1.617(2) . ? T2A O5A 1.659(2) 1_556 ? T2A O6A 1.669(2) . ? M1A O3A 2.007(2) . ? M1A O3A 2.007(2) 5_556 ? M1A O2A 2.053(2) . ? M1A O2A 2.053(2) 6_556 ? M1A O1A 2.091(2) 6_556 ? M1A O1A 2.091(2) . ? M2A O4A 1.965(2) 7_556 ? M2A O4A 1.965(2) 4_454 ? M2A O2A 2.106(2) 6_556 ? M2A O2A 2.106(2) 1_554 ? M2A O1A 2.139(2) . ? M2A O1A 2.139(2) 6 ? M3A O1A 2.097(2) 5 ? M3A O1A 2.097(2) 6 ? M3A O1A 2.097(2) 2 ? M3A O1A 2.097(2) . ? M3A O3A 2.101(3) 5_556 ? M3A O3A 2.101(3) 1_554 ? M4A O4A 2.394(2) 7_556 ? M4A O4A 2.394(2) 4_455 ? M4A O2A 2.416(2) 6_556 ? M4A O2A 2.416(2) . ? M4A O6A 2.542(2) 7_556 ? M4A O6A 2.542(2) 4_455 ? M4A O5A 2.906(2) 7_556 ? M4A O5A 2.906(2) 4_455 ? Aa O7A 2.521(3) 7 ? Aa O7A 2.521(3) 3_455 ? Aa O5A 2.824(2) 8 ? Aa O5A 2.824(2) 4_455 ? Aa O5A 2.824(2) 3_455 ? Aa O5A 2.824(2) 7 ? Aa O6A 3.167(2) 8_556 ? Aa O6A 3.167(2) 4_454 ? Aa O6A 3.167(2) 3_454 ? Aa O6A 3.167(2) 7_556 ? AMA O7A 2.513(7) 3_455 ? AMA O7A 2.648(7) 7 ? AMA O6A 2.782(4) 8_556 ? AMA O6A 2.782(4) 7_556 ? AMA O5A 2.793(4) 8 ? AMA O5A 2.793(4) 7 ? AMA O5A 2.961(5) 4_455 ? AMA O5A 2.961(5) 3_455 ? AMA O7A 3.148(7) 7_556 ? 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 O1A T1A O5A 112.95(10) . . ? O1A T1A O6A 111.70(10) . . ? O5A T1A O6A 110.44(10) . . ? O1A T1A O7A 111.29(11) . . ? O5A T1A O7A 104.08(12) . . ? O6A T1A O7A 105.90(12) . . ? O4A T2A O2A 118.05(10) . . ? O4A T2A O5A 110.68(10) . 1_556 ? O2A T2A O5A 108.59(10) . 1_556 ? O4A T2A O6A 105.83(10) . . ? O2A T2A O6A 108.09(10) . . ? O5A T2A O6A 104.73(10) 1_556 . ? O3A M1A O3A 81.23(12) . 5_556 ? O3A M1A O2A 94.89(9) . . ? O3A M1A O2A 176.10(8) 5_556 . ? O3A M1A O2A 176.10(8) . 6_556 ? O3A M1A O2A 94.89(9) 5_556 6_556 ? O2A M1A O2A 89.00(11) . 6_556 ? O3A M1A O1A 86.47(9) . 6_556 ? O3A M1A O1A 96.20(10) 5_556 6_556 ? O2A M1A O1A 83.74(9) . 6_556 ? O2A M1A O1A 93.75(8) 6_556 6_556 ? O3A M1A O1A 96.20(10) . . ? O3A M1A O1A 86.47(9) 5_556 . ? O2A M1A O1A 93.75(8) . . ? O2A M1A O1A 83.74(9) 6_556 . ? O1A M1A O1A 176.50(10) 6_556 . ? O4A M2A O4A 101.41(12) 7_556 4_454 ? O4A M2A O2A 97.83(8) 7_556 6_556 ? O4A M2A O2A 90.53(8) 4_454 6_556 ? O4A M2A O2A 90.53(8) 7_556 1_554 ? O4A M2A O2A 97.83(8) 4_454 1_554 ? O2A M2A O2A 166.80(10) 6_556 1_554 ? O4A M2A O1A 89.92(8) 7_556 . ? O4A M2A O1A 166.90(7) 4_454 . ? O2A M2A O1A 81.32(7) 6_556 . ? O2A M2A O1A 88.54(8) 1_554 . ? O4A M2A O1A 166.90(7) 7_556 6 ? O4A M2A O1A 89.92(8) 4_454 6 ? O2A M2A O1A 88.54(8) 6_556 6 ? O2A M2A O1A 81.32(7) 1_554 6 ? O1A M2A O1A 79.69(10) . 6 ? O1A M3A O1A 98.39(10) 5 6 ? O1A M3A O1A 81.61(10) 5 2 ? O1A M3A O1A 180.0 6 2 ? O1A M3A O1A 180.0 5 . ? O1A M3A O1A 81.61(10) 6 . ? O1A M3A O1A 98.39(10) 2 . ? O1A M3A O3A 96.05(7) 5 5_556 ? O1A M3A O3A 96.05(7) 6 5_556 ? O1A M3A O3A 83.95(7) 2 5_556 ? O1A M3A O3A 83.95(7) . 5_556 ? O1A M3A O3A 83.95(7) 5 1_554 ? O1A M3A O3A 83.95(7) 6 1_554 ? O1A M3A O3A 96.05(7) 2 1_554 ? O1A M3A O3A 96.05(7) . 1_554 ? O3A M3A O3A 180.0 5_556 1_554 ? O4A M4A O4A 158.09(11) 7_556 4_455 ? O4A M4A O2A 79.29(7) 7_556 6_556 ? O4A M4A O2A 83.14(8) 4_455 6_556 ? O4A M4A O2A 83.14(8) 7_556 . ? O4A M4A O2A 79.29(7) 4_455 . ? O2A M4A O2A 73.10(10) 6_556 . ? O4A M4A O6A 63.29(6) 7_556 7_556 ? O4A M4A O6A 137.03(7) 4_455 7_556 ? O2A M4A O6A 138.72(6) 6_556 7_556 ? O2A M4A O6A 116.18(7) . 7_556 ? O4A M4A O6A 137.03(7) 7_556 4_455 ? O4A M4A O6A 63.29(6) 4_455 4_455 ? O2A M4A O6A 116.18(7) 6_556 4_455 ? O2A M4A O6A 138.72(7) . 4_455 ? O6A M4A O6A 84.15(10) 7_556 4_455 ? O4A M4A O5A 109.99(7) 7_556 7_556 ? O4A M4A O5A 83.33(7) 4_455 7_556 ? O2A M4A O5A 160.53(6) 6_556 7_556 ? O2A M4A O5A 90.66(7) . 7_556 ? O6A M4A O5A 58.14(7) 7_556 7_556 ? O6A M4A O5A 69.29(6) 4_455 7_556 ? O4A M4A O5A 83.33(7) 7_556 4_455 ? O4A M4A O5A 109.99(7) 4_455 4_455 ? O2A M4A O5A 90.66(7) 6_556 4_455 ? O2A M4A O5A 160.53(6) . 4_455 ? O6A M4A O5A 69.29(6) 7_556 4_455 ? O6A M4A O5A 58.14(7) 4_455 4_455 ? O5A M4A O5A 107.12(9) 7_556 4_455 ? O7A Aa O7A 180.0 7 3_455 ? O7A Aa O5A 57.03(4) 7 8 ? O7A Aa O5A 122.97(4) 3_455 8 ? O7A Aa O5A 122.97(4) 7 4_455 ? O7A Aa O5A 57.03(4) 3_455 4_455 ? O5A Aa O5A 180.0 8 4_455 ? O7A Aa O5A 122.97(4) 7 3_455 ? O7A Aa O5A 57.03(4) 3_455 3_455 ? O5A Aa O5A 72.11(8) 8 3_455 ? O5A Aa O5A 107.89(8) 4_455 3_455 ? O7A Aa O5A 57.03(4) 7 7 ? O7A Aa O5A 122.97(4) 3_455 7 ? O5A Aa O5A 107.89(8) 8 7 ? O5A Aa O5A 72.11(8) 4_455 7 ? O5A Aa O5A 180.0 3_455 7 ? O7A Aa O6A 99.09(6) 7 8_556 ? O7A Aa O6A 80.91(6) 3_455 8_556 ? O5A Aa O6A 51.80(6) 8 8_556 ? O5A Aa O6A 128.20(6) 4_455 8_556 ? O5A Aa O6A 62.25(5) 3_455 8_556 ? O5A Aa O6A 117.77(6) 7 8_556 ? O7A Aa O6A 80.91(6) 7 4_454 ? O7A Aa O6A 99.09(6) 3_455 4_454 ? O5A Aa O6A 128.20(6) 8 4_454 ? O5A Aa O6A 51.80(6) 4_455 4_454 ? O5A Aa O6A 117.77(6) 3_455 4_454 ? O5A Aa O6A 62.25(5) 7 4_454 ? O6A Aa O6A 180.0 8_556 4_454 ? O7A Aa O6A 80.91(6) 7 3_454 ? O7A Aa O6A 99.09(6) 3_455 3_454 ? O5A Aa O6A 62.25(5) 8 3_454 ? O5A Aa O6A 117.77(6) 4_455 3_454 ? O5A Aa O6A 51.80(6) 3_455 3_454 ? O5A Aa O6A 128.20(6) 7 3_454 ? O6A Aa O6A 95.81(7) 8_556 3_454 ? O6A Aa O6A 84.19(7) 4_454 3_454 ? O7A Aa O6A 99.09(6) 7 7_556 ? O7A Aa O6A 80.91(6) 3_455 7_556 ? O5A Aa O6A 117.77(6) 8 7_556 ? O5A Aa O6A 62.25(5) 4_455 7_556 ? O5A Aa O6A 128.20(6) 3_455 7_556 ? O5A Aa O6A 51.80(6) 7 7_556 ? O6A Aa O6A 84.19(7) 8_556 7_556 ? O6A Aa O6A 95.81(7) 4_454 7_556 ? O6A Aa O6A 180.0 3_454 7_556 ? O7A AMA O7A 155.4(2) 3_455 7 ? O7A AMA O6A 89.2(2) 3_455 8_556 ? O7A AMA O6A 106.4(2) 7 8_556 ? O7A AMA O6A 89.2(2) 3_455 7_556 ? O7A AMA O6A 106.4(2) 7 7_556 ? O6A AMA O6A 99.5(2) 8_556 7_556 ? O7A AMA O5A 124.6(2) 3_455 8 ? O7A AMA O5A 56.2(2) 7 8 ? O6A AMA O5A 56.4(2) 8_556 8 ? O6A AMA O5A 134.0(2) 7_556 8 ? O7A AMA O5A 124.6(2) 3_455 7 ? O7A AMA O5A 56.2(2) 7 7 ? O6A AMA O5A 134.0(2) 8_556 7 ? O6A AMA O5A 56.4(2) 7_556 7 ? O5A AMA O5A 109.7(2) 8 7 ? O7A AMA O5A 55.2(2) 3_455 4_455 ? O7A AMA O5A 113.7(2) 7 4_455 ? O6A AMA O5A 139.6(2) 8_556 4_455 ? O6A AMA O5A 65.5(2) 7_556 4_455 ? O5A AMA O5A 158.0(2) 8 4_455 ? O5A AMA O5A 70.5(2) 7 4_455 ? O7A AMA O5A 55.2(2) 3_455 3_455 ? O7A AMA O5A 113.7(2) 7 3_455 ? O6A AMA O5A 65.5(2) 8_556 3_455 ? O6A AMA O5A 139.6(2) 7_556 3_455 ? O5A AMA O5A 70.5(2) 8 3_455 ? O5A AMA O5A 158.0(2) 7 3_455 ? O5A AMA O5A 100.9(2) 4_455 3_455 ? O7A AMA O7A 73.0(2) 3_455 7_556 ? O7A AMA O7A 131.6(2) 7 7_556 ? O6A AMA O7A 51.5(2) 8_556 7_556 ? O6A AMA O7A 51.5(2) 7_556 7_556 ? O5A AMA O7A 105.0(2) 8 7_556 ? O5A AMA O7A 105.0(2) 7 7_556 ? O5A AMA O7A 95.8(2) 4_455 7_556 ? O5A AMA O7A 95.8(2) 3_455 7_556 ? T1A O5A T2A 135.72(12) . 1_554 ? T1A O6A T2A 136.84(12) . . ? T1A O7A T1A 140.3(2) . 2 ? O6A O7A O6A 109.56(13) . 2 ? O5A O6A O5A 172.86(11) 1_556 . ? _refine_diff_density_max 0.376 _refine_diff_density_min -0.346 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma 0 2 0 29.1 0.4 0 4 0 145.8 0.4 0 6 0 16.8 1.5 0 8 0 21.8 1.0 0 10 0 130.0 0.7 0 12 0 281.2 0.7 0 14 0 47.6 1.0 0 16 0 15.2 1.9 0 18 0 11.8 4.8 0 20 0 76.2 1.1 0 22 0 99.1 1.1 0 24 0 123.2 1.2 1 1 0 83.7 0.2 1 3 0 41.1 0.3 1 5 0 14.2 1.7 1 7 0 59.3 0.7 1 9 0 112.6 0.5 1 11 0 169.8 1.1 1 13 0 15.5 2.4 1 15 0 21.8 1.3 1 17 0 17.0 1.6 1 19 0 33.2 1.0 1 21 0 30.4 1.2 1 23 0 22.5 2.2 1 25 0 14.4 4.6 2 0 0 7.1 2.1 2 2 0 13.7 1.2 2 4 0 122.4 0.3 2 6 0 24.3 1.9 2 8 0 19.9 1.5 2 10 0 52.9 0.8 2 12 0 23.2 1.2 2 14 0 26.6 1.4 2 16 0 33.6 2.4 2 18 0 6.0 4.7 2 20 0 9.0 6.5 2 22 0 36.1 1.2 2 24 0 56.9 1.0 3 1 0 206.4 0.5 3 3 0 143.9 0.6 3 5 0 79.2 0.4 3 7 0 32.4 1.2 3 9 0 27.6 1.7 3 11 0 136.9 0.9 3 13 0 22.8 1.5 3 15 0 12.5 5.0 3 17 0 35.8 1.4 3 19 0 67.2 0.9 3 21 0 9.0 5.7 3 23 0 73.2 1.0 4 0 0 49.0 0.6 4 2 0 8.6 2.9 4 4 0 4.6 3.5 4 6 0 9.3 6.9 4 8 0 174.9 0.8 4 10 0 80.0 0.6 4 12 0 99.0 1.8 4 14 0 0.0 5.0 4 16 0 51.2 1.5 4 18 0 17.3 3.4 4 20 0 60.6 1.2 4 22 0 79.6 1.2 4 24 0 6.4 5.8 5 1 0 101.4 0.7 5 3 0 47.2 0.7 5 5 0 7.8 7.9 5 7 0 12.8 2.0 5 9 0 7.2 4.2 5 11 0 20.8 1.3 5 13 0 79.8 0.9 5 15 0 62.3 1.7 5 17 0 4.6 7.3 5 19 0 30.3 2.1 5 21 0 36.4 1.8 5 23 0 45.7 1.7 6 0 0 170.8 0.7 6 2 0 43.9 1.8 6 4 0 1.4 4.6 6 6 0 15.5 3.2 6 8 0 39.1 1.5 6 10 0 27.0 1.3 6 12 0 13.3 6.2 6 14 0 14.4 2.0 6 16 0 63.1 1.4 6 18 0 4.6 7.4 6 20 0 30.3 1.8 6 22 0 26.6 1.7 7 1 0 116.6 1.1 7 3 0 86.8 2.0 7 5 0 8.0 3.1 7 7 0 68.0 1.0 7 9 0 126.5 2.1 7 11 0 198.6 0.7 7 13 0 61.1 1.6 7 15 0 76.2 2.3 7 17 0 14.7 3.9 7 19 0 50.5 1.0 7 21 0 3.8 7.1 8 0 0 157.8 0.8 8 2 0 21.8 1.1 8 4 0 1.4 4.1 8 6 0 26.9 3.2 8 8 0 24.4 1.1 8 10 0 39.4 1.3 8 12 0 70.3 0.9 8 14 0 14.9 2.1 8 16 0 8.4 7.9 8 18 0 23.1 1.9 8 20 0 19.4 2.6 9 1 0 47.6 0.8 9 3 0 11.4 6.3 9 5 0 0.0 4.4 9 7 0 44.4 1.0 9 9 0 24.6 1.4 9 11 0 31.6 1.1 9 13 0 26.7 3.3 9 15 0 44.5 1.2 9 17 0 31.0 3.7 10 0 0 110.2 1.0 10 2 0 14.4 2.0 10 4 0 14.8 2.9 10 6 0 31.1 1.3 10 8 0 96.3 0.8 10 10 0 40.6 1.6 10 12 0 103.1 1.3 10 14 0 18.7 2.6 10 16 0 38.6 1.3 11 1 0 90.9 2.9 11 3 0 43.1 1.6 11 5 0 24.2 1.4 11 7 0 23.7 1.7 11 9 0 23.4 3.7 11 11 0 96.5 2.3 11 13 0 17.4 3.6 12 0 0 0.0 5.6 12 2 0 8.6 6.4 12 4 0 18.5 2.1 12 6 0 9.2 6.3 12 8 0 25.7 6.0 12 10 0 32.8 1.7 13 1 0 25.1 2.5 13 3 0 2.0 5.8 13 5 0 35.4 2.4 0 0 1 23.1 0.5 0 2 1 70.8 1.3 0 4 1 26.6 0.7 0 6 1 191.8 0.8 0 8 1 25.3 0.8 0 10 1 30.0 0.7 0 12 1 16.4 3.2 0 14 1 72.6 0.8 0 16 1 94.6 1.7 0 18 1 24.1 1.8 0 20 1 0.0 4.7 0 22 1 12.9 11.1 0 24 1 14.0 3.0 1 1 1 70.7 0.5 -1 1 1 36.6 0.4 1 3 1 208.8 0.3 -1 3 1 41.8 0.5 1 5 1 285.6 1.6 -1 5 1 59.0 0.6 1 7 1 100.9 0.9 -1 7 1 137.8 0.9 1 9 1 111.4 1.3 -1 9 1 108.3 0.8 1 11 1 21.5 2.6 -1 11 1 19.0 2.8 1 13 1 80.9 1.5 -1 13 1 3.4 7.9 1 15 1 70.5 0.9 -1 15 1 33.5 1.6 1 17 1 174.3 0.7 -1 17 1 40.3 1.4 1 19 1 33.0 1.1 -1 19 1 52.8 1.9 1 21 1 57.6 2.2 -1 21 1 68.8 1.6 1 23 1 17.0 9.4 -1 23 1 19.3 6.0 2 0 1 0.0 5.1 -2 0 1 25.8 0.6 2 2 1 106.4 0.5 -2 2 1 62.2 0.4 2 4 1 12.9 1.1 -2 4 1 20.1 1.5 2 6 1 238.4 1.0 -2 6 1 10.6 5.1 2 8 1 16.0 1.1 -2 8 1 13.6 6.0 2 10 1 72.4 1.4 -2 10 1 1.2 4.8 2 12 1 17.0 15.7 -2 12 1 20.6 2.0 2 14 1 20.1 1.5 -2 14 1 103.8 0.8 2 16 1 67.3 0.7 -2 16 1 78.7 0.8 2 18 1 20.6 2.1 -2 18 1 11.3 6.1 2 20 1 14.9 3.7 -2 20 1 13.3 2.2 2 22 1 42.4 1.3 -2 22 1 6.9 10.8 2 24 1 19.5 17.1 -2 24 1 19.1 7.1 3 1 1 14.3 1.0 -3 1 1 72.8 0.9 3 3 1 61.4 0.5 -3 3 1 176.1 0.6 3 5 1 141.9 0.5 -3 5 1 186.5 0.4 3 7 1 21.4 1.2 -3 7 1 47.1 0.9 3 9 1 5.5 6.6 -3 9 1 92.4 0.9 3 11 1 7.0 4.1 -3 11 1 45.3 0.8 3 13 1 5.5 6.3 -3 13 1 72.0 1.2 3 15 1 15.4 1.8 -3 15 1 42.5 1.8 3 17 1 35.3 1.0 -3 17 1 120.4 1.0 3 19 1 24.9 3.7 -3 19 1 9.4 5.3 3 21 1 23.8 4.6 -3 21 1 30.7 1.4 3 23 1 21.3 6.2 -3 23 1 3.0 9.0 4 0 1 0.0 5.5 -4 0 1 14.2 1.4 4 2 1 106.5 0.6 -4 2 1 97.2 0.9 4 4 1 27.0 1.7 -4 4 1 13.3 1.3 4 6 1 276.8 0.5 -4 6 1 113.3 0.5 4 8 1 47.5 0.6 -4 8 1 16.8 2.0 4 10 1 46.8 2.2 -4 10 1 82.1 0.6 4 12 1 0.0 4.2 -4 12 1 7.9 3.7 4 14 1 123.3 0.8 -4 14 1 2.9 5.8 4 16 1 94.1 0.8 -4 16 1 58.9 2.8 4 18 1 115.5 1.1 -4 18 1 6.9 8.4 4 20 1 24.0 2.8 -4 20 1 20.4 2.8 4 22 1 28.3 1.6 -4 22 1 38.0 2.5 -4 24 1 21.5 5.4 5 1 1 8.6 9.4 -5 1 1 9.2 8.2 5 3 1 33.1 0.9 -5 3 1 63.4 0.6 5 5 1 148.3 0.5 -5 5 1 57.3 1.2 5 7 1 50.6 0.7 -5 7 1 38.0 0.8 5 9 1 0.7 4.4 -5 9 1 15.4 4.0 5 11 1 9.7 3.9 -5 11 1 18.3 15.8 5 13 1 30.7 1.2 -5 13 1 18.2 4.0 5 15 1 15.4 6.3 -5 15 1 3.4 6.0 5 17 1 84.3 1.4 -5 17 1 23.0 2.5 5 19 1 4.0 4.6 -5 19 1 22.4 1.4 5 21 1 13.0 3.1 -5 21 1 12.3 5.7 -5 23 1 12.3 3.4 6 0 1 4.9 7.5 -6 0 1 12.7 2.1 6 2 1 26.8 1.5 -6 2 1 74.0 1.3 6 4 1 13.8 2.6 -6 4 1 13.1 2.2 6 6 1 89.7 0.7 -6 6 1 327.7 0.8 6 8 1 6.2 6.4 -6 8 1 52.0 0.6 6 10 1 39.2 1.2 -6 10 1 50.4 2.0 6 12 1 10.1 9.3 -6 12 1 11.9 4.0 6 14 1 8.2 8.1 -6 14 1 72.4 0.8 6 16 1 33.1 1.2 -6 16 1 90.3 1.2 6 18 1 99.5 0.8 -6 18 1 108.3 0.8 6 20 1 35.2 1.3 -6 20 1 32.5 1.9 -6 22 1 3.0 8.7 7 1 1 1.5 4.6 -7 1 1 17.6 4.2 7 3 1 59.5 1.6 -7 3 1 56.7 1.1 7 5 1 54.0 0.8 -7 5 1 191.7 1.6 7 7 1 17.8 1.7 -7 7 1 79.5 1.3 7 9 1 17.5 4.1 -7 9 1 29.8 0.9 7 11 1 25.0 1.6 -7 11 1 12.4 3.4 7 13 1 35.2 1.3 -7 13 1 33.2 1.1 7 15 1 31.2 2.6 -7 15 1 3.6 8.5 7 17 1 43.4 1.3 -7 17 1 119.3 2.1 7 19 1 19.9 13.4 -7 19 1 26.2 2.5 -7 21 1 10.4 10.5 8 0 1 13.2 3.9 -8 0 1 14.2 2.8 8 2 1 52.3 1.6 -8 2 1 18.3 4.5 8 4 1 5.3 6.3 -8 4 1 19.4 1.7 8 6 1 160.8 0.7 -8 6 1 23.4 2.0 8 8 1 32.4 1.9 -8 8 1 14.9 2.7 8 10 1 24.5 1.2 -8 10 1 28.6 3.2 8 12 1 12.0 2.5 -8 12 1 9.0 3.8 8 14 1 62.7 0.8 -8 14 1 15.5 2.7 8 16 1 61.6 1.2 -8 16 1 46.3 1.7 8 18 1 60.7 1.0 -8 18 1 47.9 1.2 -8 20 1 28.7 3.7 9 1 1 8.4 3.8 -9 1 1 1.6 4.5 9 3 1 3.6 6.5 -9 3 1 49.7 1.2 9 5 1 31.7 1.0 -9 5 1 70.9 0.9 9 7 1 15.4 2.5 -9 7 1 10.5 4.3 9 9 1 18.7 6.1 -9 9 1 14.4 4.1 9 11 1 0.0 4.5 -9 11 1 14.8 9.3 9 13 1 14.2 3.1 -9 13 1 14.7 3.0 9 15 1 13.1 3.6 -9 15 1 0.0 4.0 9 17 1 7.4 9.3 -9 17 1 34.5 1.4 -9 19 1 20.6 5.2 10 0 1 21.3 4.8 -10 0 1 0.0 5.1 10 2 1 12.2 7.0 -10 2 1 48.1 0.9 10 4 1 21.5 3.1 -10 4 1 25.0 2.1 10 6 1 30.0 3.0 -10 6 1 125.1 0.7 10 8 1 29.9 2.1 -10 8 1 18.7 3.5 10 10 1 27.2 1.8 -10 10 1 16.4 6.3 10 12 1 11.2 4.1 -10 12 1 5.0 5.6 10 14 1 21.0 2.6 -10 14 1 70.5 1.2 -10 16 1 60.9 4.6 11 1 1 0.0 4.5 -11 1 1 12.2 12.3 11 3 1 68.0 1.2 -11 3 1 3.4 8.1 11 5 1 130.5 2.7 -11 5 1 6.0 5.4 11 7 1 73.1 0.9 -11 7 1 27.9 1.5 11 9 1 50.5 1.4 -11 9 1 28.2 1.7 11 11 1 15.4 8.6 -11 11 1 16.0 4.5 -11 13 1 32.1 1.6 -11 15 1 11.6 3.7 12 0 1 20.9 4.9 -12 0 1 0.0 8.7 12 2 1 38.0 2.2 -12 2 1 21.2 1.9 12 4 1 28.7 1.8 -12 4 1 22.8 1.5 12 6 1 85.9 1.2 -12 6 1 0.0 5.7 12 8 1 5.4 10.6 -12 8 1 28.7 3.5 -12 10 1 33.6 2.0 -12 12 1 2.6 9.0 -13 1 1 0.0 4.8 -13 3 1 55.6 2.1 -13 5 1 87.8 1.7 -13 7 1 35.2 2.1 0 0 2 83.8 0.5 0 2 2 19.5 0.7 0 4 2 4.7 4.5 0 6 2 10.5 3.0 0 8 2 18.4 1.0 0 10 2 37.0 0.9 0 12 2 142.4 0.8 0 14 2 21.8 1.4 0 16 2 51.3 1.8 0 18 2 14.0 7.4 0 20 2 23.7 1.6 0 22 2 24.1 2.1 0 24 2 70.0 1.0 1 1 2 21.5 1.3 -1 1 2 30.8 2.0 1 3 2 2.3 4.8 -1 3 2 35.0 0.6 1 5 2 62.1 1.2 -1 5 2 43.4 0.8 1 7 2 75.6 1.7 -1 7 2 12.7 4.9 1 9 2 127.8 1.0 -1 9 2 14.0 2.5 1 11 2 184.5 0.6 -1 11 2 43.8 1.3 1 13 2 39.3 1.7 -1 13 2 60.3 1.0 1 15 2 38.6 1.1 -1 15 2 38.4 1.1 1 17 2 12.1 3.2 -1 17 2 14.9 4.4 1 19 2 48.3 0.9 -1 19 2 39.7 1.1 1 21 2 22.0 2.7 -1 21 2 22.8 3.0 1 23 2 54.1 1.0 -1 23 2 2.1 6.6 2 0 2 243.5 0.6 -2 0 2 368.4 0.5 2 2 2 28.3 1.2 -2 2 2 35.2 0.5 2 4 2 101.6 0.7 -2 4 2 83.0 0.9 2 6 2 5.7 6.0 -2 6 2 12.3 5.0 2 8 2 67.0 1.5 -2 8 2 147.3 0.9 2 10 2 70.8 0.8 -2 10 2 86.6 1.0 2 12 2 63.5 1.7 -2 12 2 285.0 0.9 2 14 2 19.0 1.5 -2 14 2 27.1 1.3 2 16 2 6.5 4.6 -2 16 2 44.0 2.0 2 18 2 13.1 3.0 -2 18 2 11.8 9.6 2 20 2 74.0 1.1 -2 20 2 39.2 1.8 2 22 2 68.8 1.2 -2 22 2 94.6 1.5 -2 24 2 67.7 1.1 3 1 2 8.6 5.2 -3 1 2 169.0 0.4 3 3 2 9.0 3.4 -3 3 2 137.0 0.6 3 5 2 16.2 2.5 -3 5 2 85.0 0.7 3 7 2 17.4 2.2 -3 7 2 3.8 3.7 3 9 2 4.3 5.9 -3 9 2 43.2 1.0 3 11 2 4.2 9.7 -3 11 2 118.2 0.7 3 13 2 65.8 0.7 -3 13 2 25.4 2.5 3 15 2 49.6 0.8 -3 15 2 4.3 5.9 3 17 2 13.1 4.1 -3 17 2 5.8 8.0 3 19 2 25.2 2.2 -3 19 2 55.8 2.8 3 21 2 24.1 1.6 -3 21 2 8.6 4.3 3 23 2 28.0 2.1 -3 23 2 42.9 3.2 4 0 2 162.7 0.7 -4 0 2 187.4 0.6 4 2 2 49.8 0.6 -4 2 2 17.4 1.5 4 4 2 89.8 1.1 -4 4 2 68.7 0.5 4 6 2 20.4 1.7 -4 6 2 13.7 1.5 4 8 2 62.9 0.7 -4 8 2 50.4 1.3 4 10 2 26.4 1.3 -4 10 2 51.3 1.0 4 12 2 132.5 0.9 -4 12 2 17.9 1.4 4 14 2 19.8 1.4 -4 14 2 11.1 2.7 4 16 2 1.3 5.3 -4 16 2 51.5 0.8 4 18 2 3.2 6.1 -4 18 2 9.5 5.6 4 20 2 15.2 15.6 -4 20 2 18.6 3.7 4 22 2 43.8 1.9 -4 22 2 34.6 1.9 5 1 2 235.4 0.6 -5 1 2 113.1 0.5 5 3 2 143.6 0.6 -5 3 2 43.0 0.8 5 5 2 48.1 2.9 -5 5 2 38.0 1.4 5 7 2 9.2 4.7 -5 7 2 44.9 0.7 5 9 2 62.2 1.9 -5 9 2 114.4 2.2 5 11 2 201.5 0.7 -5 11 2 204.9 0.8 5 13 2 48.1 1.4 -5 13 2 57.4 1.9 5 15 2 52.6 1.3 -5 15 2 50.9 1.4 5 17 2 20.3 8.6 -5 17 2 8.3 3.2 5 19 2 58.8 2.0 -5 19 2 29.3 1.8 5 21 2 12.7 7.6 -5 21 2 23.9 2.0 -5 23 2 67.3 1.1 6 0 2 120.5 0.8 -6 0 2 272.6 0.7 6 2 2 6.6 5.9 -6 2 2 3.4 6.6 6 4 2 12.4 2.4 -6 4 2 123.3 1.3 6 6 2 22.9 1.9 -6 6 2 12.4 5.6 6 8 2 30.0 1.1 -6 8 2 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3.0 -1 15 5 18.4 3.6 1 17 5 36.8 2.6 -1 17 5 0.0 5.8 2 0 5 8.2 3.9 -2 0 5 17.0 3.1 2 2 5 29.6 2.6 -2 2 5 40.0 0.9 2 4 5 9.8 13.7 -2 4 5 5.5 4.1 2 6 5 8.4 9.6 -2 6 5 24.9 1.2 2 8 5 16.8 5.3 -2 8 5 5.4 5.3 2 10 5 31.7 2.3 -2 10 5 47.0 2.4 2 12 5 12.4 2.9 -2 12 5 7.1 5.2 2 14 5 10.4 4.9 -2 14 5 9.5 8.6 2 16 5 23.5 2.1 -2 16 5 27.3 3.6 -2 18 5 46.9 1.4 3 1 5 4.2 8.4 -3 1 5 20.4 1.2 3 3 5 70.7 1.0 -3 3 5 74.3 2.8 3 5 5 109.8 2.2 -3 5 5 126.6 0.9 3 7 5 45.0 1.2 -3 7 5 50.2 0.9 3 9 5 44.9 2.2 -3 9 5 41.1 1.7 3 11 5 15.3 5.2 -3 11 5 10.5 3.4 3 13 5 34.7 4.0 -3 13 5 46.7 2.3 3 15 5 34.5 1.8 -3 15 5 31.4 2.6 -3 17 5 97.3 1.1 4 0 5 12.9 3.6 -4 0 5 6.7 5.9 4 2 5 46.1 1.2 -4 2 5 28.8 1.3 4 4 5 18.7 1.8 -4 4 5 11.9 6.2 4 6 5 171.1 2.3 -4 6 5 188.2 0.7 4 8 5 20.8 1.9 -4 8 5 28.9 1.1 4 10 5 29.7 2.3 -4 10 5 20.5 4.3 4 12 5 14.9 5.4 -4 12 5 0.0 5.0 4 14 5 37.2 1.5 -4 14 5 35.3 1.7 -4 16 5 62.2 1.1 -4 18 5 68.2 1.8 5 1 5 19.4 11.5 -5 1 5 13.3 2.9 5 3 5 21.2 6.3 -5 3 5 6.9 7.7 5 5 5 31.1 2.4 -5 5 5 39.7 1.1 5 7 5 6.9 10.2 -5 7 5 14.5 3.4 5 9 5 23.9 5.1 -5 9 5 30.2 1.7 5 11 5 12.8 5.9 -5 11 5 15.2 5.1 -5 13 5 7.2 5.6 -5 15 5 13.1 3.5 -5 17 5 18.3 4.2 6 0 5 19.9 3.1 -6 0 5 15.7 2.1 6 2 5 1.2 6.0 -6 2 5 22.8 1.9 6 4 5 8.0 7.9 -6 4 5 13.1 4.2 6 6 5 4.3 7.0 -6 6 5 71.3 1.3 6 8 5 14.1 13.3 -6 8 5 10.4 5.9 6 10 5 17.2 5.3 -6 10 5 12.9 7.9 -6 12 5 14.6 6.7 -6 14 5 48.9 1.7 -6 16 5 49.7 1.3 7 1 5 14.0 10.4 -7 1 5 21.0 1.4 7 3 5 42.3 1.2 -7 3 5 81.6 0.7 7 5 5 84.3 1.4 -7 5 5 144.3 1.2 -7 7 5 70.1 0.9 -7 9 5 58.2 1.7 -7 11 5 15.2 4.3 -7 13 5 30.3 1.5 -7 15 5 20.8 5.2 -8 0 5 4.1 5.5 -8 2 5 4.3 4.0 -8 4 5 25.0 2.0 -8 6 5 23.6 1.9 -8 8 5 1.1 5.9 -8 10 5 15.2 3.9 -8 12 5 15.9 5.2 -8 14 5 27.4 2.6 -9 1 5 6.0 8.6 -9 3 5 3.2 6.6 -9 5 5 31.8 2.2 -9 7 5 55.6 1.0 -9 9 5 33.1 1.8 -9 11 5 0.0 5.7 -9 13 5 14.8 4.2 -10 0 5 5.9 7.2 -10 2 5 12.8 11.7 -10 4 5 6.3 7.9 -10 6 5 98.5 0.9 -10 8 5 23.4 1.7 -10 10 5 10.3 10.2 -11 1 5 22.4 4.6 -11 3 5 40.7 1.3 -11 5 5 69.8 1.1 -11 7 5 21.6 3.5 -11 9 5 23.2 2.7 -12 0 5 12.1 9.4 -12 2 5 20.7 2.1 -12 4 5 15.6 10.2 0 0 6 51.2 1.3 0 2 6 19.4 1.7 0 4 6 28.3 1.2 0 6 6 3.3 7.1 0 8 6 52.1 1.4 0 10 6 21.6 2.1 0 12 6 62.0 1.0 1 1 6 91.8 1.0 -1 1 6 9.5 5.8 1 3 6 52.7 1.0 -1 3 6 12.7 3.7 1 5 6 19.5 2.2 -1 5 6 8.6 8.1 1 7 6 15.9 4.2 -1 7 6 17.3 2.6 1 9 6 25.3 2.1 -1 9 6 23.1 3.9 1 11 6 91.3 1.9 -1 11 6 15.6 14.6 1 13 6 17.0 3.0 -1 13 6 39.4 2.0 2 0 6 9.4 7.4 -2 0 6 162.7 1.0 2 2 6 0.0 4.4 -2 2 6 14.1 2.6 2 4 6 4.0 7.9 -2 4 6 19.0 2.0 2 6 6 13.3 5.4 -2 6 6 13.1 4.1 2 8 6 4.5 8.7 -2 8 6 20.0 6.1 2 10 6 19.5 3.3 -2 10 6 38.0 1.6 -2 12 6 85.8 1.6 -2 14 6 17.6 2.7 3 1 6 32.7 1.2 -3 1 6 101.0 0.8 3 3 6 23.5 3.0 -3 3 6 50.4 1.0 3 5 6 40.0 1.2 -3 5 6 16.3 4.6 3 7 6 10.8 5.8 -3 7 6 36.9 2.0 3 9 6 25.2 2.7 -3 9 6 70.3 0.9 -3 11 6 151.0 1.5 -3 13 6 58.6 1.8 4 0 6 141.2 1.2 -4 0 6 45.6 1.3 4 2 6 17.8 3.7 -4 2 6 5.7 9.4 4 4 6 50.4 1.9 -4 4 6 23.8 2.1 4 6 6 15.2 3.2 -4 6 6 12.1 4.2 -4 8 6 8.1 7.8 -4 10 6 25.3 4.1 -4 12 6 27.7 2.2 -4 14 6 10.2 4.1 5 1 6 60.2 1.1 -5 1 6 12.2 6.6 5 3 6 38.0 3.4 -5 3 6 17.6 15.2 -5 5 6 6.8 5.3 -5 7 6 6.3 4.9 -5 9 6 6.9 4.2 -5 11 6 23.1 1.8 -5 13 6 21.7 2.3 -6 0 6 93.0 1.1 -6 2 6 16.1 3.0 -6 4 6 18.6 3.8 -6 6 6 12.5 13.1 -6 8 6 88.4 1.1 -6 10 6 35.5 1.6 -6 12 6 85.0 1.1 -7 1 6 39.3 1.1 -7 3 6 39.0 1.1 -7 5 6 27.8 2.6 -7 7 6 12.5 7.8 -7 9 6 11.1 5.5 -7 11 6 34.3 3.1 -8 0 6 14.2 3.1 -8 2 6 15.4 3.6 -8 4 6 57.9 2.4 -8 6 6 10.1 7.3 -8 8 6 25.9 2.6 -8 10 6 3.7 9.5 -9 1 6 24.8 2.4 -9 3 6 16.8 5.5 -9 5 6 9.5 10.3 -9 7 6 10.2 8.7 -9 9 6 41.5 1.7 -10 0 6 161.7 1.1 -10 2 6 12.6 4.1 -10 4 6 53.1 2.7 -10 6 6 0.0 4.5 0 0 7 3.0 7.9 0 2 7 21.6 2.0 0 4 7 11.4 7.1 0 6 7 26.4 1.8 1 1 7 9.8 11.3 -1 1 7 16.2 15.3 1 3 7 49.2 1.3 -1 3 7 19.3 4.1 -1 5 7 52.7 2.1 -1 7 7 18.7 10.8 -2 0 7 10.3 5.0 -2 2 7 68.9 1.6 -2 4 7 21.3 3.8 -2 6 7 116.0 1.9 -2 8 7 20.3 2.4 -3 1 7 11.4 4.2 -3 3 7 16.6 6.0 -3 5 7 32.1 2.0 -3 7 7 14.8 14.1 -4 0 7 6.2 6.7 -4 2 7 17.6 3.9 -4 4 7 9.5 10.7 -4 6 7 38.1 1.8 -4 8 7 5.1 8.4 -5 1 7 20.5 4.8 -5 3 7 39.6 1.4 -5 5 7 64.8 1.0 -5 7 7 21.1 5.3 -6 0 7 12.9 4.0 -6 2 7 23.8 23.1 -6 4 7 0.0 5.0 -6 6 7 88.8 1.3 -7 1 7 6.9 4.5 -7 3 7 13.2 6.3 -7 5 7 6.4 6.2 0 0 0 0.0 0.0 #==END data_PAGANO_1145 _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze Geologiche, University RomaTre, Rome, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zanetti A.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Hawthorne F.C.' 'Dep. Geological Sciences, University of Manitoba, Winnipeg, Canada' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_common ? _chemical_name_mineral ; OXO-MANGANI-LEAKEITE ; _chemical_compound_source ; Hoskins mine, Grenfell, Forbes Co, New South Wales, Australia ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.10 K0.26 Li0.69 Mg1.18 Mn3.13 Na2.68 O24 Si8' _chemical_formula_weight 889.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0820 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg2+' 'Mg2+' 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn3+' 'Mn3+' 0.3370 0.7290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Li+' 'Li+' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_H-M_alt 'C 2/m' _space_group_name_Hall '-C 2y' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 9.8448(4) _cell_length_b 17.8211(8) _cell_length_c 5.3003(2) _cell_angle_alpha 90 _cell_angle_beta 104.9720(10) _cell_angle_gamma 90 _cell_volume 898.34(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4311 _cell_measurement_theta_min 2 _cell_measurement_theta_max 35 _exptl_crystal_description 'PRISM' _exptl_crystal_colour 'RED ORANGE' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.290 _exptl_crystal_F_000 869.86 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.070 _exptl_absorpt_coefficient_mu 3.032 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.78 _exptl_absorpt_correction_T_max 0.94 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 1996)' _exptl_absorpt_special_details ? _diffrn_radiation_probe 'x-ray' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Axs Smart-Apex CCD' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_decay_% 0 _diffrn_reflns_number 7682 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.286 _diffrn_reflns_theta_max 29.514 _diffrn_reflns_theta_full 25.241 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 1.000 _reflns_number_total 1298 _reflns_number_gt 1282 _reflns_threshold_expression 'I > 3\s(I)' _reflns_special_details ? _computing_data_collection 'SMART (Bruker-Axs Inc)' _computing_cell_refinement 'SAINT (Bruker-Axs Inc)' _computing_data_reduction 'SAINT (Bruker-Axs Inc)' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of I > 3sigma(I) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme UNIT _refine_ls_extinction_method NONE _refine_ls_number_reflns 1282 _refine_ls_number_parameters 120 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0283 _refine_ls_R_factor_gt 0.0251 _refine_ls_wR_factor_ref 0.0241 _refine_ls_wR_factor_gt 0.0219 _refine_ls_restrained_S_all 1.176 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.11319(14) 0.08930(7) 0.2104(3) 0.0126(4) Uani 0.21(10) 1 d . . P . . O1B O2- 0.11319(14) 0.08930(7) 0.2104(3) 0.0126(4) Uani 0.79(10) 1 d . . P . . O2A O 0.11863(13) 0.16558(7) 0.7192(3) 0.0122(4) Uani 0.12(10) 1 d . . P . . O2B O2- 0.11863(13) 0.16558(7) 0.7192(3) 0.0122(4) Uani 0.88(10) 1 d . . P . . O3A O 0.1056(2) 0.0000 0.7013(4) 0.0163(5) Uani 0.08(7) 2 d S T P . . O3B O2- 0.1056(2) 0.0000 0.7013(4) 0.0163(5) Uani 0.92(7) 2 d S T P . . O4A O 0.3590(2) 0.25043(7) 0.8007(3) 0.0144(4) Uani 0.34(10) 1 d . . P . . O4B O2- 0.3590(2) 0.25043(7) 0.8007(3) 0.0144(4) Uani 0.66(10) 1 d . . P . . O5A O 0.34982(13) 0.12752(8) 0.0805(3) 0.0121(4) Uani 0.27(10) 1 d . . P . . O5B O2- 0.34982(13) 0.12752(8) 0.0805(3) 0.0121(4) Uani 0.73(10) 1 d . . P . . O6A O 0.34638(13) 0.11948(7) 0.5818(3) 0.0121(4) Uani 0.24(10) 1 d . . P . . O6B O2- 0.34638(13) 0.11948(7) 0.5818(3) 0.0121(4) Uani 0.76(10) 1 d . . P . . O7A O 0.3379(2) 0.0000 0.2985(4) 0.0160(6) Uani 0.24(8) 2 d S T P . . O7B O2- 0.3379(2) 0.0000 0.2985(4) 0.0160(6) Uani 0.76(8) 2 d S T P . . T1A Si 0.28118(5) 0.08601(3) 0.29071(9) 0.0082(2) Uani 0.65(9) 1 d . . P . . T1B Si4+ 0.28118(5) 0.08601(3) 0.29071(9) 0.0082(2) Uani 0.35(9) 1 d . . P . . T2A Si 0.28879(5) 0.17041(3) 0.79677(9) 0.0081(2) Uani 0.70(8) 1 d . . P . . T2B Si4+ 0.28879(5) 0.17041(3) 0.79677(9) 0.0081(2) Uani 0.30(8) 1 d . . P . . M1A Mg2+ 0.0000 0.08364(3) 0.5000 0.0101(2) Uani 0.328(4) 2 d S T P . . M1B Mn3+ 0.0000 0.08364(3) 0.5000 0.0101(2) Uani 0.672(4) 2 d S T P . . M2A Mg2+ 0.0000 0.17991(2) 0.0000 0.0092(2) Uani 0.264(4) 2 d S T P . . M2B Mn3+ 0.0000 0.17991(2) 0.0000 0.0092(2) Uani 0.736(4) 2 d S T P . . M3A Li+ 0.0000 0.0000 0.0000 0.0105(4) Uani 0.687(2) 4 d S T P . . M3B Mn3+ 0.0000 0.0000 0.0000 0.0105(4) Uani 0.313(2) 4 d S T P . . M4A Ca2+ 0.0000 0.27480(6) 0.5000 0.0189(4) Uani 0.050(9) 2 d S T P . . M4B Na+ 0.0000 0.27480(6) 0.5000 0.0189(4) Uani 0.950(9) 2 d S T P . . Aa Na+ 0.0000 0.5000 0.0000 0.024(2) Uani 0.158(2) 4 d S T P . . AB K+ 0.0000 0.5000 0.0000 0.024(2) Uani 0.053(2) 4 d S T P . . AMA Na+ 0.0424(3) 0.5000 0.0957(5) 0.0309(9) Uani 0.311(3) 2 d S T P . . AMB K+ 0.0424(3) 0.5000 0.0957(5) 0.0309(9) Uani 0.104(3) 2 d S T P . . loop_ _atom_site_aniso_label _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 O1A 0.0116(6) 0.0156(6) 0.0097(6) -0.0032(4) 0.0014(5) -0.0011(5) O1B 0.0116(6) 0.0156(6) 0.0097(6) -0.0032(4) 0.0014(5) -0.0011(5) O2A 0.0100(6) 0.0153(6) 0.0111(6) 0.0009(4) 0.0020(4) 0.0024(5) O2B 0.0100(6) 0.0153(6) 0.0111(6) 0.0009(4) 0.0020(4) 0.0024(5) O3A 0.0182(9) 0.0132(8) 0.0157(9) 0.0000 0.0013(7) 0.0000 O3B 0.0182(9) 0.0132(8) 0.0157(9) 0.0000 0.0013(7) 0.0000 O4A 0.0203(6) 0.0103(6) 0.0141(6) -0.0031(5) 0.0072(5) 0.0003(5) O4B 0.0203(6) 0.0103(6) 0.0141(6) -0.0031(5) 0.0072(5) 0.0003(5) O5A 0.0111(6) 0.0153(6) 0.0097(5) 0.0001(4) 0.0026(4) 0.0034(5) O5B 0.0111(6) 0.0153(6) 0.0097(5) 0.0001(4) 0.0026(4) 0.0034(5) O6A 0.0124(6) 0.0143(6) 0.0088(5) 0.0004(4) 0.0015(4) -0.0025(5) O6B 0.0124(6) 0.0143(6) 0.0088(5) 0.0004(4) 0.0015(4) -0.0025(5) O7A 0.0203(10) 0.0076(8) 0.0199(9) 0.0000 0.0049(8) 0.0000 O7B 0.0203(10) 0.0076(8) 0.0199(9) 0.0000 0.0049(8) 0.0000 T1A 0.0096(2) 0.0076(2) 0.0070(2) -0.0005(2) 0.0015(2) 0.0002(2) T1B 0.0096(2) 0.0076(2) 0.0070(2) -0.0005(2) 0.0015(2) 0.0002(2) T2A 0.0087(2) 0.0082(2) 0.0076(2) -0.0006(2) 0.0023(2) 0.0006(2) T2B 0.0087(2) 0.0082(2) 0.0076(2) -0.0006(2) 0.0023(2) 0.0006(2) M1A 0.0100(2) 0.0129(3) 0.0075(2) 0.0000 0.0024(2) 0.0000 M1B 0.0100(2) 0.0129(3) 0.0075(2) 0.0000 0.0024(2) 0.0000 M2A 0.0103(2) 0.0087(2) 0.0086(2) 0.0000 0.0022(2) 0.0000 M2B 0.0103(2) 0.0087(2) 0.0086(2) 0.0000 0.0022(2) 0.0000 M3A 0.0130(8) 0.0090(6) 0.0091(7) 0.0000 0.0024(5) 0.0000 M3B 0.0130(8) 0.0090(6) 0.0091(7) 0.0000 0.0024(5) 0.0000 M4A 0.0224(7) 0.0153(6) 0.0229(7) 0.0000 0.0128(5) 0.0000 M4B 0.0224(7) 0.0153(6) 0.0229(7) 0.0000 0.0128(5) 0.0000 AA 0.020(3) 0.034(4) 0.027(3) 0.0000 0.022(3) 0.0000 AB 0.020(3) 0.034(4) 0.027(3) 0.0000 0.022(3) 0.0000 AMA 0.0336(14) 0.0312(14) 0.0345(14) 0.0000 0.0205(11) 0.0000 AMB 0.0336(14) 0.0312(14) 0.0345(14) 0.0000 0.0205(11) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.5988(14) . ? T1A O5A 1.6232(14) . ? T1A O6A 1.6236(13) . ? T1A O7A 1.6284(8) . ? T2A O4A 1.5826(14) . ? T2A O2A 1.6207(13) . ? T2A O5A 1.6551(14) 1_556 ? T2A O6A 1.6667(14) . ? M1A O3A 1.9665(13) 5_556 ? M1A O3A 1.9665(13) . ? M1A O2A 2.0358(14) . ? M1A O2A 2.0358(14) 6_556 ? M1A O1A 2.1195(13) . ? M1A O1A 2.1195(13) 6_556 ? M2A O4A 1.9561(14) 7_556 ? M2A O4A 1.9561(14) 4_454 ? M2A O1A 2.1095(14) 6 ? M2A O1A 2.1095(14) . ? M2A O2A 2.1315(13) 1_554 ? M2A O2A 2.1315(13) 6_556 ? M3A O1A 2.0918(13) . ? M3A O1A 2.0918(13) 5 ? M3A O1A 2.0918(13) 6 ? M3A O1A 2.0918(13) 2 ? M3A O3A 2.107(2) 5_556 ? M3A O3A 2.107(2) 1_554 ? M4A O2A 2.408(2) 6_556 ? M4A O2A 2.408(2) . ? M4A O4A 2.4111(14) 7_556 ? M4A O4A 2.4111(14) 4_455 ? M4A O6A 2.523(2) 7_556 ? M4A O6A 2.523(2) 4_455 ? M4A O5A 2.909(2) 7_556 ? M4A O5A 2.909(2) 4_455 ? Aa O7A 2.520(2) 7 ? Aa O7A 2.520(2) 3_455 ? Aa O5A 2.8031(14) 8 ? Aa O5A 2.8031(14) 4_455 ? Aa O5A 2.8031(14) 3_455 ? Aa O5A 2.8031(14) 7 ? Aa O6A 3.1626(13) 8_556 ? Aa O6A 3.1626(13) 4_454 ? Aa O6A 3.1626(13) 3_454 ? Aa O6A 3.1626(13) 7_556 ? AMA O7A 2.515(5) 3_455 ? AMA O7A 2.650(5) 7 ? AMA O5A 2.770(3) 8 ? AMA O5A 2.770(3) 7 ? AMA O6A 2.773(3) 8_556 ? AMA O6A 2.773(3) 7_556 ? AMA O5A 2.947(3) 4_455 ? AMA O5A 2.947(3) 3_455 ? AMA O7A 3.122(4) 7_556 ? 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 O1A T1A O5A 112.70(7) . . ? O1A T1A O6A 111.56(7) . . ? O5A T1A O6A 110.64(7) . . ? O1A T1A O7A 111.46(9) . . ? O5A T1A O7A 104.19(9) . . ? O6A T1A O7A 105.84(9) . . ? O4A T2A O2A 118.06(7) . . ? O4A T2A O5A 110.44(7) . 1_556 ? O2A T2A O5A 108.36(7) . 1_556 ? O4A T2A O6A 105.98(7) . . ? O2A T2A O6A 108.03(7) . . ? O5A T2A O6A 105.18(7) 1_556 . ? O3A M1A O3A 81.42(9) 5_556 . ? O3A M1A O2A 176.45(6) 5_556 . ? O3A M1A O2A 95.12(6) . . ? O3A M1A O2A 95.12(6) 5_556 6_556 ? O3A M1A O2A 176.45(6) . 6_556 ? O2A M1A O2A 88.34(7) . 6_556 ? O3A M1A O1A 86.92(7) 5_556 . ? O3A M1A O1A 97.23(7) . . ? O2A M1A O1A 92.73(5) . . ? O2A M1A O1A 83.34(5) 6_556 . ? O3A M1A O1A 97.23(7) 5_556 6_556 ? O3A M1A O1A 86.92(7) . 6_556 ? O2A M1A O1A 83.34(5) . 6_556 ? O2A M1A O1A 92.73(5) 6_556 6_556 ? O1A M1A O1A 174.54(7) . 6_556 ? O4A M2A O4A 101.21(8) 7_556 4_454 ? O4A M2A O1A 167.28(6) 7_556 6 ? O4A M2A O1A 89.78(5) 4_454 6 ? O4A M2A O1A 89.78(5) 7_556 . ? O4A M2A O1A 167.28(6) 4_454 . ? O1A M2A O1A 80.11(7) 6 . ? O4A M2A O2A 90.72(5) 7_556 1_554 ? O4A M2A O2A 98.01(5) 4_454 1_554 ? O1A M2A O2A 81.32(5) 6 1_554 ? O1A M2A O2A 88.14(5) . 1_554 ? O4A M2A O2A 98.01(5) 7_556 6_556 ? O4A M2A O2A 90.72(5) 4_454 6_556 ? O1A M2A O2A 88.14(5) 6 6_556 ? O1A M2A O2A 81.32(5) . 6_556 ? O2A M2A O2A 166.24(7) 1_554 6_556 ? O1A M3A O1A 180.0 . 5 ? O1A M3A O1A 80.93(7) . 6 ? O1A M3A O1A 99.07(7) 5 6 ? O1A M3A O1A 99.07(7) . 2 ? O1A M3A O1A 80.93(7) 5 2 ? O1A M3A O1A 180.0 6 2 ? O1A M3A O3A 84.13(5) . 5_556 ? O1A M3A O3A 95.87(5) 5 5_556 ? O1A M3A O3A 95.87(5) 6 5_556 ? O1A M3A O3A 84.13(5) 2 5_556 ? O1A M3A O3A 95.87(5) . 1_554 ? O1A M3A O3A 84.13(5) 5 1_554 ? O1A M3A O3A 84.13(5) 6 1_554 ? O1A M3A O3A 95.87(5) 2 1_554 ? O3A M3A O3A 180.0 5_556 1_554 ? O2A M4A O2A 72.17(7) 6_556 . ? O2A M4A O4A 79.67(5) 6_556 7_556 ? O2A M4A O4A 82.98(5) . 7_556 ? O2A M4A O4A 82.98(5) 6_556 4_455 ? O2A M4A O4A 79.67(5) . 4_455 ? O4A M4A O4A 158.50(8) 7_556 4_455 ? O2A M4A O6A 139.31(4) 6_556 7_556 ? O2A M4A O6A 116.67(4) . 7_556 ? O4A M4A O6A 63.42(4) 7_556 7_556 ? O4A M4A O6A 136.55(5) 4_455 7_556 ? O2A M4A O6A 116.67(4) 6_556 4_455 ? O2A M4A O6A 139.31(4) . 4_455 ? O4A M4A O6A 136.55(6) 7_556 4_455 ? O4A M4A O6A 63.42(4) 4_455 4_455 ? O6A M4A O6A 83.36(7) 7_556 4_455 ? O2A M4A O5A 159.99(5) 6_556 7_556 ? O2A M4A O5A 91.58(4) . 7_556 ? O4A M4A O5A 110.56(4) 7_556 7_556 ? O4A M4A O5A 82.64(4) 4_455 7_556 ? O6A M4A O5A 58.37(4) 7_556 7_556 ? O6A M4A O5A 68.32(4) 4_455 7_556 ? O2A M4A O5A 91.58(4) 6_556 4_455 ? O2A M4A O5A 159.99(5) . 4_455 ? O4A M4A O5A 82.64(4) 7_556 4_455 ? O4A M4A O5A 110.56(4) 4_455 4_455 ? O6A M4A O5A 68.32(4) 7_556 4_455 ? O6A M4A O5A 58.37(4) 4_455 4_455 ? O5A M4A O5A 106.49(6) 7_556 4_455 ? O7A Aa O7A 180.0 7 3_455 ? O7A Aa O5A 57.33(3) 7 8 ? O7A Aa O5A 122.67(3) 3_455 8 ? O7A Aa O5A 122.67(3) 7 4_455 ? O7A Aa O5A 57.33(3) 3_455 4_455 ? O5A Aa O5A 180.0 8 4_455 ? O7A Aa O5A 122.67(3) 7 3_455 ? O7A Aa O5A 57.33(3) 3_455 3_455 ? O5A Aa O5A 71.67(5) 8 3_455 ? O5A Aa O5A 108.33(5) 4_455 3_455 ? O7A Aa O5A 57.33(3) 7 7 ? O7A Aa O5A 122.67(3) 3_455 7 ? O5A Aa O5A 108.33(5) 8 7 ? O5A Aa O5A 71.67(5) 4_455 7 ? O5A Aa O5A 180.0 3_455 7 ? O7A Aa O6A 100.04(4) 7 8_556 ? O7A Aa O6A 79.96(4) 3_455 8_556 ? O5A Aa O6A 52.07(4) 8 8_556 ? O5A Aa O6A 127.93(4) 4_455 8_556 ? O5A Aa O6A 61.52(3) 3_455 8_556 ? O5A Aa O6A 118.48(4) 7 8_556 ? O7A Aa O6A 79.96(4) 7 4_454 ? O7A Aa O6A 100.04(4) 3_455 4_454 ? O5A Aa O6A 127.93(4) 8 4_454 ? O5A Aa O6A 52.07(4) 4_455 4_454 ? O5A Aa O6A 118.48(4) 3_455 4_454 ? O5A Aa O6A 61.52(3) 7 4_454 ? O6A Aa O6A 180.0 8_556 4_454 ? O7A Aa O6A 79.96(4) 7 3_454 ? O7A Aa O6A 100.04(4) 3_455 3_454 ? O5A Aa O6A 61.52(3) 8 3_454 ? O5A Aa O6A 118.48(4) 4_455 3_454 ? O5A Aa O6A 52.07(4) 3_455 3_454 ? O5A Aa O6A 127.93(4) 7 3_454 ? O6A Aa O6A 95.37(5) 8_556 3_454 ? O6A Aa O6A 84.63(5) 4_454 3_454 ? O7A Aa O6A 100.04(4) 7 7_556 ? O7A Aa O6A 79.96(4) 3_455 7_556 ? O5A Aa O6A 118.48(4) 8 7_556 ? O5A Aa O6A 61.52(3) 4_455 7_556 ? O5A Aa O6A 127.93(4) 3_455 7_556 ? O5A Aa O6A 52.07(4) 7 7_556 ? O6A Aa O6A 84.63(5) 8_556 7_556 ? O6A Aa O6A 95.37(5) 4_454 7_556 ? O6A Aa O6A 180.0 3_454 7_556 ? O7A AMA O7A 154.8(2) 3_455 7 ? O7A AMA O5A 124.2(2) 3_455 8 ? O7A AMA O5A 56.5(2) 7 8 ? O7A AMA O5A 124.2(2) 3_455 7 ? O7A AMA O5A 56.5(2) 7 7 ? O5A AMA O5A 110.2(2) 8 7 ? O7A AMA O6A 88.2(2) 3_455 8_556 ? O7A AMA O6A 107.5(2) 7 8_556 ? O5A AMA O6A 56.9(2) 8 8_556 ? O5A AMA O6A 135.5(2) 7 8_556 ? O7A AMA O6A 88.2(2) 3_455 7_556 ? O7A AMA O6A 107.5(2) 7 7_556 ? O5A AMA O6A 135.5(2) 8 7_556 ? O5A AMA O6A 56.9(2) 7 7_556 ? O6A AMA O6A 100.3(2) 8_556 7_556 ? O7A AMA O5A 55.4(2) 3_455 4_455 ? O7A AMA O5A 113.1(2) 7 4_455 ? O5A AMA O5A 157.4(2) 8 4_455 ? O5A AMA O5A 70.0(2) 7 4_455 ? O6A AMA O5A 139.3(2) 8_556 4_455 ? O6A AMA O5A 64.8(2) 7_556 4_455 ? O7A AMA O5A 55.4(2) 3_455 3_455 ? O7A AMA O5A 113.1(2) 7 3_455 ? O5A AMA O5A 70.0(2) 8 3_455 ? O5A AMA O5A 157.4(2) 7 3_455 ? O6A AMA O5A 64.8(2) 8_556 3_455 ? O6A AMA O5A 139.3(2) 7_556 3_455 ? O5A AMA O5A 100.9(2) 4_455 3_455 ? O7A AMA O7A 72.0(2) 3_455 7_556 ? O7A AMA O7A 133.2(2) 7 7_556 ? O5A AMA O7A 105.7(2) 8 7_556 ? O5A AMA O7A 105.7(2) 7 7_556 ? O6A AMA O7A 51.8(2) 8_556 7_556 ? O6A AMA O7A 51.8(2) 7_556 7_556 ? O5A AMA O7A 95.6(2) 4_455 7_556 ? O5A AMA O7A 95.6(2) 3_455 7_556 ? T1A O5A T2A 135.75(8) . 1_554 ? T1A O6A T2A 136.80(9) . . ? T1A O7A T1A 140.55(14) . 2 ? O5A O6A O5A 173.65(8) 1_556 . ? O6A O7A O6A 110.31(9) 2 . ? _refine_diff_density_max 0.557 _refine_diff_density_min -0.829 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 2 0 22.1 1.3 0 4 0 1613.5 20.9 0 6 0 0.0 0.4 0 8 0 35.3 1.3 0 10 0 970.2 8.6 0 12 0 5685.9 45.0 0 14 0 88.8 2.1 0 16 0 12.2 0.7 0 18 0 2.4 0.4 0 20 0 414.3 9.3 0 22 0 542.3 8.3 0 24 0 1019.2 17.1 1 1 0 570.4 7.7 1 3 0 94.5 1.4 1 5 0 1.3 0.3 1 7 0 310.1 3.6 1 9 0 902.5 6.8 1 11 0 1901.0 11.2 1 13 0 45.3 0.8 1 15 0 28.2 0.7 1 17 0 28.4 0.9 1 19 0 79.5 1.4 1 21 0 39.2 1.1 -1 23 0 42.9 1.9 -1 25 0 3.9 0.6 2 0 0 7.8 0.4 2 2 0 2.8 0.4 2 4 0 917.1 10.0 2 6 0 12.0 0.5 2 8 0 33.5 0.7 2 10 0 166.3 1.6 2 12 0 10.4 0.4 2 14 0 71.5 1.1 2 16 0 78.5 1.6 2 18 0 0.8 0.2 2 20 0 1.4 0.3 2 22 0 78.4 1.9 -2 24 0 147.2 3.9 -2 26 0 59.3 7.6 3 1 0 3286.9 29.5 3 3 0 1294.6 12.1 3 5 0 448.3 5.6 3 7 0 43.7 0.8 3 9 0 70.6 1.1 3 11 0 1329.0 8.2 3 13 0 13.8 0.4 3 15 0 3.1 0.3 3 17 0 63.4 1.5 3 19 0 312.3 4.1 3 21 0 17.5 1.0 3 23 0 400.9 5.1 -3 25 0 30.2 1.7 -3 27 0 3.7 1.4 4 0 0 141.1 4.2 4 2 0 3.0 0.4 4 4 0 2.5 0.2 4 6 0 1.0 0.2 4 8 0 2156.4 17.9 4 10 0 362.4 2.9 4 12 0 730.7 5.7 4 14 0 1.0 0.3 4 16 0 153.7 2.5 4 18 0 15.9 1.1 4 20 0 272.4 3.9 4 22 0 363.5 5.5 4 24 0 1.0 0.4 -4 26 0 1.7 0.5 5 1 0 522.7 3.7 5 3 0 159.2 1.6 5 5 0 0.9 0.2 5 7 0 11.4 0.4 5 9 0 6.8 0.7 5 11 0 25.7 0.8 5 13 0 340.7 4.4 5 15 0 289.9 3.7 5 17 0 2.4 0.4 5 19 0 72.9 1.8 5 21 0 45.3 1.5 5 23 0 84.1 2.4 -5 25 0 32.0 2.1 -5 27 0 107.6 3.5 6 0 0 2114.5 19.4 6 2 0 110.5 1.2 6 4 0 3.1 0.3 6 6 0 2.8 0.3 6 8 0 52.4 0.9 6 10 0 34.2 1.0 6 12 0 8.6 0.6 6 14 0 8.6 0.7 6 16 0 213.4 4.0 6 18 0 2.0 0.4 6 20 0 86.0 2.3 6 22 0 46.1 1.7 -6 24 0 10.6 1.3 -6 26 0 10.1 1.1 7 1 0 978.8 6.6 7 3 0 432.9 3.2 7 5 0 0.4 0.2 7 7 0 330.8 4.4 7 9 0 1027.3 9.7 7 11 0 2542.1 19.7 7 13 0 323.7 4.5 7 15 0 340.3 4.9 7 17 0 31.5 2.5 7 19 0 155.5 3.5 7 21 0 1.0 0.6 -7 23 0 349.4 9.4 -7 25 0 3.1 1.2 8 0 0 1573.6 13.6 8 2 0 23.8 0.6 8 4 0 10.2 0.8 8 6 0 63.4 1.2 8 8 0 28.6 1.1 8 10 0 75.7 1.9 8 12 0 271.2 4.1 8 14 0 3.8 0.6 8 16 0 3.9 0.8 8 18 0 36.4 1.7 8 20 0 28.2 1.6 -8 22 0 85.1 3.2 -8 24 0 23.9 3.0 9 1 0 173.4 2.1 9 3 0 2.0 0.3 9 5 0 2.8 0.4 9 7 0 94.5 2.1 9 9 0 31.2 1.3 9 11 0 64.8 1.8 9 13 0 21.4 1.2 9 15 0 117.4 3.4 9 17 0 51.6 1.8 9 19 0 2.7 0.6 -9 21 0 18.5 1.8 -9 23 0 9.6 1.4 10 0 0 870.2 9.7 10 2 0 5.9 0.6 10 4 0 28.4 1.1 10 6 0 29.7 1.7 10 8 0 648.5 7.4 10 10 0 97.2 2.3 10 12 0 773.1 8.8 10 14 0 10.4 1.0 10 16 0 109.3 2.9 -10 18 0 4.5 0.8 -10 20 0 85.1 3.3 11 1 0 539.2 6.2 11 3 0 96.7 2.1 11 5 0 47.4 2.2 11 7 0 26.1 2.0 11 9 0 18.5 2.5 11 11 0 532.5 7.8 11 13 0 30.2 1.8 11 15 0 5.8 0.8 -11 17 0 1.0 0.9 -11 19 0 119.6 4.0 12 0 0 3.6 0.9 12 2 0 6.2 0.6 12 4 0 31.2 1.9 12 6 0 8.8 0.9 12 8 0 24.1 2.8 12 10 0 41.3 1.7 12 12 0 80.7 3.2 -12 14 0 16.3 1.6 -12 16 0 82.5 4.0 -13 1 0 14.0 2.1 13 3 0 4.2 0.8 13 5 0 59.0 2.3 13 7 0 13.5 1.2 13 9 0 60.5 2.2 -13 11 0 44.3 2.3 -13 13 0 1.4 1.3 -13 15 0 1.5 0.6 -14 2 0 25.3 2.7 14 4 0 68.0 2.8 14 6 0 2.8 1.6 14 8 0 65.3 3.1 -14 10 0 13.9 2.1 -15 5 0 6.7 1.4 0 0 1 5.0 0.4 0 2 1 377.2 3.8 0 4 1 52.2 1.1 0 6 1 2611.2 23.9 0 8 1 17.1 0.5 0 10 1 52.8 1.0 0 12 1 7.6 0.4 0 14 1 387.4 3.1 0 16 1 496.0 3.9 0 18 1 61.9 1.4 0 20 1 1.4 0.7 0 22 1 12.0 0.8 0 24 1 14.1 1.0 0 26 1 94.9 5.7 1 1 1 410.6 4.1 -1 1 1 47.0 0.7 1 3 1 2910.5 29.9 -1 3 1 128.7 1.6 1 5 1 5575.0 97.0 -1 5 1 185.2 2.3 1 7 1 921.2 7.4 -1 7 1 1096.4 8.6 1 9 1 786.6 5.3 -1 9 1 859.0 6.1 1 11 1 56.8 0.9 -1 11 1 17.4 0.7 1 13 1 425.4 3.4 -1 13 1 7.6 0.4 1 15 1 350.3 3.1 -1 15 1 30.5 0.7 1 17 1 1897.6 13.1 -1 17 1 66.8 1.7 1 19 1 110.5 1.8 -1 19 1 151.9 3.2 1 21 1 193.5 3.9 -1 21 1 340.8 4.0 1 23 1 14.9 1.0 -1 23 1 14.5 1.0 1 25 1 203.8 6.4 -1 25 1 42.8 1.5 1 27 1 20.6 3.1 2 0 1 15.4 0.8 -2 0 1 5.8 0.4 2 2 1 659.9 6.5 -2 2 1 334.8 3.4 2 4 1 10.8 0.6 -2 4 1 35.5 0.8 2 6 1 3897.6 26.5 -2 6 1 19.1 0.7 2 8 1 8.3 0.8 -2 8 1 1.3 0.3 2 10 1 305.4 2.6 -2 10 1 3.2 0.3 2 12 1 0.3 0.2 -2 12 1 10.5 0.5 2 14 1 16.8 0.7 -2 14 1 787.4 6.2 2 16 1 225.9 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5 49.4 2.5 -3 23 5 3.9 0.9 4 0 5 17.4 1.4 -4 0 5 11.2 1.1 4 2 5 129.0 2.7 -4 2 5 64.9 1.5 4 4 5 19.1 1.1 -4 4 5 6.0 0.6 4 6 5 1878.6 15.7 -4 6 5 2295.9 18.3 4 8 5 19.7 1.0 -4 8 5 39.7 1.1 4 10 5 53.7 2.2 -4 10 5 22.0 1.5 4 12 5 14.8 0.9 -4 12 5 5.9 0.7 4 14 5 103.1 2.2 -4 14 5 76.3 3.2 4 16 5 174.5 4.7 -4 16 5 187.2 4.8 4 18 5 399.4 7.9 -4 18 5 301.2 5.0 4 20 5 19.3 1.8 -4 20 5 13.4 1.1 -4 22 5 10.9 1.5 5 1 5 0.6 0.4 -5 1 5 13.4 1.7 5 3 5 10.9 0.9 -5 3 5 4.6 0.5 5 5 5 77.4 2.9 -5 5 5 97.5 2.1 5 7 5 4.3 0.5 -5 7 5 4.2 0.6 5 9 5 40.1 1.3 -5 9 5 63.6 1.5 5 11 5 0.8 0.4 -5 11 5 6.2 0.6 5 13 5 2.3 0.3 -5 13 5 1.8 0.4 5 15 5 31.5 1.8 -5 15 5 11.5 1.0 5 17 5 26.9 2.0 -5 17 5 15.5 1.5 -5 19 5 2.7 0.6 -5 21 5 58.3 2.7 6 0 5 12.4 1.6 -6 0 5 10.8 2.0 6 2 5 3.4 0.5 -6 2 5 69.1 3.1 6 4 5 2.1 0.5 -6 4 5 11.0 0.7 6 6 5 14.1 2.2 -6 6 5 450.9 5.6 6 8 5 3.8 0.5 -6 8 5 2.3 0.4 6 10 5 19.0 1.0 -6 10 5 9.4 0.8 6 12 5 5.4 0.6 -6 12 5 5.8 0.7 6 14 5 53.1 1.7 -6 14 5 175.0 3.4 6 16 5 39.3 1.9 -6 16 5 144.1 3.9 -6 18 5 58.2 2.3 -6 20 5 3.0 0.8 -6 22 5 5.8 1.1 7 1 5 8.9 0.9 -7 1 5 35.5 1.8 7 3 5 101.9 2.9 -7 3 5 383.9 7.0 7 5 5 467.3 8.8 -7 5 5 1284.5 14.3 7 7 5 139.8 3.4 -7 7 5 331.6 4.7 7 9 5 50.8 2.0 -7 9 5 189.0 3.4 7 11 5 1.2 0.4 -7 11 5 16.2 1.6 7 13 5 48.1 2.0 -7 13 5 70.9 2.4 7 15 5 7.8 1.8 -7 15 5 38.5 1.8 -7 17 5 604.1 19.5 -7 19 5 15.3 2.0 -7 21 5 18.7 2.3 8 0 5 11.8 1.3 -8 0 5 1.3 0.6 8 2 5 12.8 1.1 -8 2 5 1.7 0.6 8 4 5 25.3 2.7 -8 4 5 32.9 2.0 8 6 5 35.1 2.3 -8 6 5 17.3 1.5 8 8 5 1.6 0.5 -8 8 5 4.8 0.6 8 10 5 2.2 0.5 -8 10 5 26.8 1.4 8 12 5 9.6 1.2 -8 12 5 1.4 0.7 -8 14 5 50.7 2.0 -8 16 5 103.2 3.0 -8 18 5 11.8 1.3 -8 20 5 28.3 2.7 9 1 5 4.4 0.7 -9 1 5 1.1 0.4 9 3 5 1.5 0.6 -9 3 5 3.1 0.7 9 5 5 17.6 1.5 -9 5 5 38.8 2.0 9 7 5 49.5 2.7 -9 7 5 131.7 3.9 9 9 5 32.3 2.3 -9 9 5 63.1 1.9 -9 11 5 2.2 0.6 -9 13 5 29.5 1.5 -9 15 5 0.9 0.4 -9 17 5 16.6 2.3 -9 19 5 49.2 2.4 10 0 5 16.0 2.1 -10 0 5 1.2 0.6 10 2 5 36.6 2.1 -10 2 5 24.0 1.6 -10 4 5 1.2 0.5 -10 6 5 772.9 12.3 -10 8 5 28.4 3.3 -10 10 5 0.9 0.3 -10 12 5 1.3 0.3 -10 14 5 66.7 2.1 -10 16 5 77.1 2.9 -10 18 5 96.7 3.4 -11 1 5 35.1 2.0 -11 3 5 86.5 3.1 -11 5 5 262.1 5.2 -11 7 5 28.1 2.1 -11 9 5 26.0 2.2 -11 11 5 6.3 0.9 -11 13 5 80.6 2.9 -11 15 5 27.0 2.2 -12 0 5 0.9 1.4 -12 2 5 20.5 1.8 -12 4 5 0.9 0.5 -12 6 5 8.1 1.0 -12 8 5 1.5 0.7 -12 10 5 42.4 4.7 -12 12 5 7.5 2.2 -12 14 5 1.0 0.6 -13 1 5 0.7 0.7 -13 3 5 62.8 3.4 -13 5 5 188.6 6.5 -13 7 5 35.0 4.6 -13 9 5 21.1 2.4 -13 11 5 1.3 1.7 -14 0 5 7.7 2.1 -14 2 5 128.2 5.1 -14 4 5 31.4 2.9 -14 6 5 652.5 13.8 -14 8 5 1.7 0.8 0 0 6 188.3 4.1 0 2 6 12.3 0.8 0 4 6 49.6 1.5 0 6 6 0.6 0.2 0 8 6 174.3 3.0 0 10 6 29.9 1.3 0 12 6 279.2 4.2 0 14 6 4.4 0.6 0 16 6 3.7 1.1 0 18 6 8.6 1.3 1 1 6 556.7 6.6 -1 1 6 15.9 0.9 1 3 6 154.4 3.9 -1 3 6 6.0 0.5 1 5 6 25.6 1.0 -1 5 6 3.1 0.8 1 7 6 22.5 1.0 -1 7 6 17.9 1.1 1 9 6 47.8 2.7 -1 9 6 32.2 1.3 1 11 6 564.3 6.6 -1 11 6 1.1 0.4 1 13 6 29.1 1.4 -1 13 6 55.2 1.9 1 15 6 7.9 1.2 -1 15 6 107.5 2.8 1 17 6 4.2 0.9 -1 17 6 16.8 2.5 1 19 6 121.1 6.4 -1 19 6 24.6 2.1 2 0 6 3.4 0.6 -2 0 6 1800.4 18.1 2 2 6 1.2 0.3 -2 2 6 8.2 0.7 2 4 6 4.4 0.5 -2 4 6 39.7 1.3 2 6 6 6.8 0.6 -2 6 6 11.7 1.4 2 8 6 9.6 0.8 -2 8 6 53.9 1.7 2 10 6 32.6 1.4 -2 10 6 76.4 2.1 2 12 6 82.0 2.1 -2 12 6 588.9 12.0 2 14 6 3.2 1.3 -2 14 6 12.9 1.1 2 16 6 33.3 2.4 -2 16 6 0.4 0.4 2 18 6 8.2 1.2 -2 18 6 8.2 2.0 -2 20 6 42.3 2.7 3 1 6 59.2 1.8 -3 1 6 650.5 11.2 3 3 6 46.6 1.5 -3 3 6 133.1 2.8 3 5 6 79.9 2.3 -3 5 6 8.0 0.8 3 7 6 9.5 1.1 -3 7 6 85.2 2.6 3 9 6 29.2 1.4 -3 9 6 315.4 5.4 3 11 6 16.4 1.0 -3 11 6 1401.5 14.0 3 13 6 7.9 1.1 -3 13 6 257.9 4.4 3 15 6 24.4 2.0 -3 15 6 146.6 3.3 3 17 6 3.0 0.7 -3 17 6 10.4 0.9 -3 19 6 47.7 2.7 4 0 6 1142.6 18.7 -4 0 6 102.9 5.6 4 2 6 12.1 1.5 -4 2 6 3.6 0.6 4 4 6 157.8 2.9 -4 4 6 29.9 1.1 4 6 6 5.8 0.6 -4 6 6 0.4 0.4 4 8 6 100.4 2.3 -4 8 6 1.5 0.8 4 10 6 41.3 2.0 -4 10 6 34.7 2.6 4 12 6 272.3 5.9 -4 12 6 54.8 1.8 4 14 6 27.4 2.5 -4 14 6 1.9 0.6 -4 16 6 40.9 1.9 -4 18 6 0.3 0.6 -4 20 6 63.0 2.9 5 1 6 225.1 4.1 -5 1 6 13.6 1.7 5 3 6 87.7 2.2 -5 3 6 11.2 0.9 5 5 6 26.8 1.3 -5 5 6 9.5 0.8 5 7 6 42.0 1.8 -5 7 6 0.9 0.7 5 9 6 41.9 3.6 -5 9 6 3.3 0.7 5 11 6 273.3 5.2 -5 11 6 64.8 2.9 5 13 6 26.8 2.0 -5 13 6 12.1 1.4 -5 15 6 45.3 2.1 -5 17 6 7.6 1.2 -5 19 6 21.6 2.0 6 0 6 6.0 1.3 -6 0 6 610.3 17.6 6 2 6 2.2 0.6 -6 2 6 8.1 1.1 6 4 6 89.5 2.8 -6 4 6 25.5 2.5 6 6 6 1.0 0.4 -6 6 6 0.5 0.5 6 8 6 6.3 2.1 -6 8 6 494.7 14.3 6 10 6 7.1 0.8 -6 10 6 84.0 2.7 6 12 6 44.3 2.8 -6 12 6 524.1 9.0 -6 14 6 7.9 1.2 -6 16 6 54.2 3.0 -6 18 6 5.6 1.2 7 1 6 210.7 4.6 -7 1 6 95.7 3.2 7 3 6 71.1 3.5 -7 3 6 69.8 2.7 7 5 6 0.8 0.6 -7 5 6 50.4 2.3 7 7 6 6.7 0.9 -7 7 6 4.3 0.6 -7 9 6 5.4 0.6 -7 11 6 54.9 2.2 -7 13 6 43.0 2.1 -7 15 6 18.7 2.8 -7 17 6 12.5 1.7 -7 19 6 137.1 5.2 8 0 6 499.4 11.2 -8 0 6 11.8 1.6 8 2 6 2.5 1.2 -8 2 6 8.7 1.2 -8 4 6 232.0 5.5 -8 6 6 7.6 1.4 -8 8 6 21.0 1.7 -8 10 6 2.5 0.4 -8 12 6 15.9 1.4 -8 14 6 5.7 1.2 -8 16 6 87.0 3.8 -8 18 6 8.5 2.7 -9 1 6 94.5 2.9 -9 3 6 41.5 2.3 -9 5 6 3.5 0.9 -9 7 6 31.2 4.3 -9 9 6 138.8 4.3 -9 11 6 336.3 6.1 -9 13 6 25.4 1.9 -9 15 6 21.4 1.7 -9 17 6 2.0 1.0 -10 0 6 1623.9 26.6 -10 2 6 3.4 0.7 -10 4 6 185.1 5.1 -10 6 6 5.0 1.1 -10 8 6 60.5 2.7 -10 10 6 76.2 3.6 -10 12 6 353.8 12.6 -10 14 6 16.0 2.7 -11 1 6 12.5 1.3 -11 3 6 8.4 1.0 -11 5 6 2.2 0.6 -11 7 6 9.8 2.3 -11 9 6 14.4 2.9 -11 11 6 112.9 6.6 -11 13 6 2.2 1.1 -12 0 6 61.5 4.7 -12 2 6 3.3 1.0 -12 4 6 3.9 1.0 -12 6 6 26.5 2.6 -12 8 6 29.4 2.8 -12 10 6 39.9 4.6 -13 1 6 264.5 7.8 -13 3 6 195.4 10.8 -13 5 6 39.7 3.2 -13 7 6 8.1 1.5 0 0 7 1.0 0.4 0 2 7 27.0 1.3 0 4 7 0.8 0.5 0 6 7 40.6 1.8 0 8 7 2.0 0.8 0 10 7 56.3 2.1 0 12 7 1.1 0.6 0 14 7 0.8 0.6 1 1 7 7.7 0.6 -1 1 7 3.0 0.3 1 3 7 124.7 3.1 -1 3 7 30.1 1.8 1 5 7 460.7 6.1 -1 5 7 205.8 4.1 1 7 7 152.5 3.5 -1 7 7 44.7 2.2 1 9 7 90.7 2.6 -1 9 7 2.3 0.5 1 11 7 1.5 0.8 -1 11 7 0.7 0.4 1 13 7 27.0 4.7 -1 13 7 25.1 2.1 -1 15 7 2.8 0.8 2 0 7 12.0 1.4 -2 0 7 0.9 0.4 2 2 7 58.9 1.8 -2 2 7 296.5 7.2 2 4 7 18.2 1.2 -2 4 7 13.5 1.3 2 6 7 577.9 8.1 -2 6 7 837.5 10.6 2 8 7 5.6 1.2 -2 8 7 22.4 1.3 2 10 7 8.2 1.6 -2 10 7 130.3 4.9 2 12 7 13.0 2.0 -2 12 7 1.0 1.2 -2 14 7 238.6 5.9 -2 16 7 126.6 4.2 3 1 7 2.8 1.0 -3 1 7 6.2 1.6 3 3 7 21.2 1.7 -3 3 7 7.7 1.7 3 5 7 3.7 1.2 -3 5 7 51.3 2.1 3 7 7 10.6 1.3 -3 7 7 1.7 0.6 3 9 7 61.7 3.4 -3 9 7 14.2 2.9 3 11 7 6.5 1.2 -3 11 7 20.7 2.8 -3 13 7 17.3 3.6 -3 15 7 3.1 1.2 4 0 7 13.4 1.8 -4 0 7 0.0 0.5 4 2 7 9.9 1.1 -4 2 7 11.0 1.3 4 4 7 1.6 0.7 -4 4 7 4.8 1.7 4 6 7 1.6 0.5 -4 6 7 69.0 3.2 4 8 7 2.3 0.6 -4 8 7 1.0 0.4 -4 10 7 46.8 4.0 -4 12 7 4.3 1.1 -4 14 7 9.0 2.3 -4 16 7 20.9 2.0 5 1 7 8.9 1.6 -5 1 7 20.9 2.0 5 3 7 85.1 2.7 -5 3 7 99.5 4.1 5 5 7 220.2 4.7 -5 7 7 57.5 3.0 -5 9 7 42.8 2.7 -5 11 7 2.5 0.7 -5 13 7 51.7 4.2 -5 15 7 12.9 2.7 -6 0 7 13.5 2.5 -6 2 7 25.6 1.9 -6 4 7 1.4 0.5 -6 6 7 525.7 17.4 -6 8 7 27.1 2.0 -6 10 7 2.2 0.7 -6 12 7 11.0 1.5 -6 14 7 91.2 3.9 -7 1 7 2.1 0.6 -7 3 7 2.9 0.6 -7 5 7 13.2 1.4 -7 7 7 3.0 0.6 -7 11 7 0.6 0.6 -7 13 7 1.6 0.6 -7 15 7 14.7 1.8 -8 0 7 1.7 1.6 -8 2 7 23.8 1.9 -8 4 7 2.8 0.6 -8 6 7 246.8 7.0 -8 8 7 9.1 1.7 -8 12 7 2.2 0.7 -8 14 7 31.4 1.8 -9 1 7 9.7 0.9 -9 3 7 167.1 6.9 -9 5 7 694.6 14.1 -9 7 7 225.2 9.4 -9 9 7 89.4 5.4 -9 11 7 0.7 0.7 -10 0 7 2.9 1.1 -10 2 7 21.4 2.3 -10 4 7 17.0 2.1 -10 6 7 94.3 5.8 -10 8 7 4.0 1.2 -10 10 7 7.8 1.6 -11 1 7 0.4 0.7 -11 3 7 0.5 0.6 -11 5 7 3.9 1.0 -11 7 7 22.4 3.4 -12 0 7 3.8 1.4 -12 2 7 17.2 2.2 0 0 8 3.9 0.7 0 2 8 0.2 0.7 0 4 8 9.1 1.9 0 6 8 1.3 1.4 1 1 8 31.4 3.4 1 3 8 28.9 2.0 -1 3 8 47.4 3.5 -1 5 8 1.6 0.5 -1 7 8 36.5 2.7 -2 4 8 45.3 3.2 -2 6 8 0.6 0.7 -2 8 8 11.8 1.4 -3 5 8 23.2 1.9 -3 7 8 9.9 1.8 -3 9 8 0.9 0.8 -4 8 8 20.7 2.7 -4 10 8 23.8 3.0 -5 9 8 30.8 2.2 -7 1 8 50.5 2.7 -8 0 8 654.9 18.8 -8 2 8 1.4 1.1 -8 4 8 169.8 7.6 -9 1 8 18.6 2.0 -9 3 8 2.7 0.8 #==END data_820607_1089 _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze Geologiche, University RomaTre, Rome, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zanetti A.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Hawthorne F.C.' 'Dep. Geological Sciences, University of Manitoba, Winnipeg, Canada' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_common ? _chemical_name_mineral ; MANGANO-MANGANI-UNGARETTIITE ; _chemical_compound_source ; Hoskins mine, Grenfell, Forbes Co, New South Wales, Australia ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.04 Fe0.02 K0.40 Mg0.28 Mn4.70 Na2.42 O24 Si8' _chemical_formula_weight 947.60 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn3+' 'Mn3+' 0.3370 0.7290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe3+' 'Fe3+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg2+' 'Mg2+' 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn2+' 'Mn2+' 0.3370 0.7290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_H-M_alt 'C 2/m' _space_group_name_Hall '-C 2y' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 9.885(5) _cell_length_b 18.031(6) _cell_length_c 5.294(2) _cell_angle_alpha 90 _cell_angle_beta 105.081(19) _cell_angle_gamma 90 _cell_volume 911.1(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 60 _cell_measurement_theta_min 2 _cell_measurement_theta_max 35 _exptl_crystal_description 'prism' _exptl_crystal_colour 'red orange' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.440 _exptl_crystal_F_000 917.1 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.050 _exptl_absorpt_coefficient_mu 4.015 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.882 _exptl_absorpt_correction_T_max 0.958 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _exptl_absorpt_special_details ? _diffrn_radiation_probe 'x-ray' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'PHILIPS PW1100' _diffrn_measurement_method 'omega scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 2680 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.259 _diffrn_reflns_theta_max 30.035 _diffrn_reflns_theta_full 25.241 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _reflns_number_total 1379 _reflns_number_gt 954 _reflns_threshold_expression 'I > 3\s(I)' _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of I > 3sigma(I) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_extinction_coef 0.000026(2) _refine_ls_number_reflns 954 _refine_ls_number_parameters 126 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0422 _refine_ls_R_factor_gt 0.0179 _refine_ls_wR_factor_ref 0.0422 _refine_ls_wR_factor_gt 0.0179 _refine_ls_restrained_S_all 1.200 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1201(2) 0.08318(9) 0.2087(4) 0.0085(5) Uani 0.24(12) 1 d . . P . . O1B O2- 0.1201(2) 0.08318(9) 0.2087(4) 0.0085(5) Uani 0.76(12) 1 d . . P . . O2A O 0.1168(2) 0.15936(9) 0.7082(4) 0.0081(5) Uani 0.22(13) 1 d . . P . . O2B O2- 0.1168(2) 0.15936(9) 0.7082(4) 0.0081(5) Uani 0.78(13) 1 d . . P . . O3A O 0.0915(3) 0.0000 0.7186(5) 0.0091(7) Uani 0.87(3) 2 d S T P . . O3B O2- 0.0915(3) 0.0000 0.7186(5) 0.0091(7) Uani 0.13(3) 2 d S T P . . O4A O 0.3492(2) 0.24848(10) 0.7902(4) 0.0121(5) Uani 0.29(12) 1 d . . P . . O4B O2- 0.3492(2) 0.24848(10) 0.7902(4) 0.0121(5) Uani 0.71(12) 1 d . . P . . O5A O 0.3503(2) 0.12627(10) 0.0713(3) 0.0098(5) Uani 0.44(12) 1 d . . P . . O5B O2- 0.3503(2) 0.12627(10) 0.0713(3) 0.0098(5) Uani 0.56(12) 1 d . . P . . O6A O 0.3488(2) 0.11847(10) 0.5755(3) 0.0108(5) Uani 0.39(12) 1 d . . P . . O6B O2- 0.3488(2) 0.11847(10) 0.5755(3) 0.0108(5) Uani 0.61(12) 1 d . . P . . O7A O 0.3499(3) 0.0000 0.2939(6) 0.0122(7) Uani 0.34(9) 2 d S T P . . O7B O2- 0.3499(3) 0.0000 0.2939(6) 0.0122(7) Uani 0.66(9) 2 d S T P . . T1A Si 0.28837(7) 0.08407(3) 0.28595(13) 0.0063(2) Uani 0.64(10) 1 d . . P . . T1B Si4+ 0.28837(7) 0.08407(3) 0.28595(13) 0.0063(2) Uani 0.36(10) 1 d . . P . . T2A Si 0.28695(7) 0.16807(3) 0.78618(14) 0.0063(2) Uani 0.61(9) 1 d . . P . . T2B Si4+ 0.28695(7) 0.16807(3) 0.78618(14) 0.0063(2) Uani 0.39(9) 1 d . . P . . M1A Mn3+ 0.0000 0.08145(3) 0.5000 0.0062(2) Uani 0.992(5) 2 d S T P . . M1B Fe3+ 0.0000 0.08145(3) 0.5000 0.0062(2) Uani 0.008(5) 2 d S T P . . M2A Mg2+ 0.0000 0.18341(3) 0.0000 0.0075(2) Uani 0.109(5) 2 d S T P . . M2B Mn2+ 0.0000 0.18341(3) 0.0000 0.0075(2) Uani 0.891(5) 2 d S T P . . M3A Mg2+ 0.0000 0.0000 0.0000 0.0053(2) Uani 0.067(4) 4 d S T P . . M3B Mn3+ 0.0000 0.0000 0.0000 0.0053(2) Uani 0.933(4) 4 d S T P . . M4A Na+ 0.0000 0.27296(9) 0.5000 0.0195(6) Uani 0.978(11) 2 d S T P . . M4B Ca2+ 0.0000 0.27296(9) 0.5000 0.0195(6) Uani 0.022(11) 2 d S T P . . Aa Na+ 0.0000 0.5000 0.0000 0.0313(54) Uani 0.092(3) 4 d S T P . . AB K+ 0.0000 0.5000 0.0000 0.0313(54) Uani 0.092(3) 4 d S T P . . AMA Na+ 0.0433(11) 0.5000 0.097(2) 0.032(2) Uani 0.017(3) 2 d S T P . . AMB K+ 0.0433(11) 0.5000 0.097(2) 0.032(2) Uani 0.154(3) 2 d S T P . . A2 Na+ 0.0000 0.498(6) 0.0000 0.056(5) Uani 0.167(5) 2 d S T P . . loop_ _atom_site_aniso_label _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 O1A 0.0083(8) 0.0092(8) 0.0088(9) -0.0005(6) 0.0034(7) 0.0003(6) O1B 0.0083(8) 0.0092(8) 0.0088(9) -0.0005(6) 0.0034(7) 0.0003(6) O2A 0.0063(8) 0.0089(7) 0.0087(8) -0.0011(6) 0.0014(7) -0.0015(6) O2B 0.0063(8) 0.0089(7) 0.0087(8) -0.0011(6) 0.0014(7) -0.0015(6) O3A 0.0092(11) 0.0074(10) 0.0105(11) 0.0000 0.0022(9) 0.0000 O3B 0.0092(11) 0.0074(10) 0.0105(11) 0.0000 0.0022(9) 0.0000 O4A 0.0131(8) 0.0097(7) 0.0137(10) -0.0039(6) 0.0039(7) -0.0007(6) O4B 0.0131(8) 0.0097(7) 0.0137(10) -0.0039(6) 0.0039(7) -0.0007(6) O5A 0.0078(7) 0.0138(8) 0.0085(8) -0.0001(6) 0.0032(6) 0.0041(6) O5B 0.0078(7) 0.0138(8) 0.0085(8) -0.0001(6) 0.0032(6) 0.0041(6) O6A 0.0100(8) 0.0145(8) 0.0081(8) 0.0012(7) 0.0029(6) -0.0027(7) O6B 0.0100(8) 0.0145(8) 0.0081(8) 0.0012(7) 0.0029(6) -0.0027(7) O7A 0.0113(12) 0.0069(10) 0.0184(13) 0.0000 0.0038(10) 0.0000 O7B 0.0113(12) 0.0069(10) 0.0184(13) 0.0000 0.0038(10) 0.0000 T1A 0.0060(3) 0.0068(3) 0.0061(3) -0.0004(2) 0.0015(2) 0.0003(2) T1B 0.0060(3) 0.0068(3) 0.0061(3) -0.0004(2) 0.0015(2) 0.0003(2) T2A 0.0067(3) 0.0069(3) 0.0057(3) -0.0012(2) 0.0022(2) -0.0001(2) T2B 0.0067(3) 0.0069(3) 0.0057(3) -0.0012(2) 0.0022(2) -0.0001(2) M1A 0.0075(3) 0.0054(2) 0.0055(3) 0.0000 0.0013(2) 0.0000 M1B 0.0075(3) 0.0054(2) 0.0055(3) 0.0000 0.0013(2) 0.0000 M2A 0.0076(3) 0.0072(3) 0.0080(3) 0.0000 0.0026(2) 0.0000 M2B 0.0076(3) 0.0072(3) 0.0080(3) 0.0000 0.0026(2) 0.0000 M3A 0.0061(4) 0.0056(3) 0.0044(4) 0.0000 0.0016(3) 0.0000 M3B 0.0061(4) 0.0056(3) 0.0044(4) 0.0000 0.0016(3) 0.0000 M4A 0.0258(11) 0.0133(8) 0.0253(11) 0.0000 0.0176(8) 0.0000 M4B 0.0258(11) 0.0133(8) 0.0253(11) 0.0000 0.0176(8) 0.0000 AA 0.044(10) 0.020(7) 0.047(8) 0.0000 0.042(6) 0.0000 AB 0.044(10) 0.020(7) 0.047(8) 0.0000 0.042(6) 0.0000 AMA 0.025(3) 0.045(4) 0.027(3) 0.0000 0.009(3) 0.0000 AMB 0.025(3) 0.045(4) 0.027(3) 0.0000 0.009(3) 0.0000 A2 0.034(5) 0.105(10) 0.039(6) 0.0000 0.028(5) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.607(2) . ? T1A O5A 1.615(2) . ? T1A O6A 1.617(2) . ? T1A O7A 1.6301(13) . ? T2A O4A 1.573(2) . ? T2A O2A 1.631(2) . ? T2A O5A 1.657(2) 1_556 ? T2A O6A 1.665(2) . ? M1A O3A 1.941(2) 5_556 ? M1A O3A 1.941(2) . ? M1A O2A 1.965(2) . ? M1A O2A 1.965(2) 6_556 ? M1A O1A 2.177(2) . ? M1A O1A 2.177(2) 6_556 ? M2A O4A 2.026(2) 7_556 ? M2A O4A 2.026(2) 4_454 ? M2A O2A 2.199(2) 1_554 ? M2A O2A 2.199(2) 6_556 ? M2A O1A 2.283(2) 6 ? M2A O1A 2.283(2) . ? M3A O3A 1.934(3) 5_556 ? M3A O3A 1.934(3) 1_554 ? M3A O1A 2.049(2) . ? M3A O1A 2.049(2) 5 ? M3A O1A 2.049(2) 2 ? M3A O1A 2.049(2) 6 ? M4A O4A 2.434(2) 7_556 ? M4A O4A 2.434(2) 4_455 ? M4A O2A 2.466(2) 6_556 ? M4A O2A 2.466(2) . ? M4A O6A 2.557(2) 7_556 ? M4A O6A 2.557(2) 4_455 ? M4A O5A 2.982(2) 7_556 ? M4A O5A 2.982(2) 4_455 ? AA O7A 2.413(3) 7 ? AA O7A 2.413(3) 3_455 ? AA O5A 2.794(2) 4_455 ? AA O5A 2.794(2) 7 ? AA O5A 2.794(2) 8 ? AA O5A 2.794(2) 3_455 ? AA O6A 3.178(2) 8_556 ? AA O6A 3.178(2) 4_454 ? AA O6A 3.178(2) 3_454 ? AA O6A 3.178(2) 7_556 ? AMA O7A 2.403(13) 3_455 ? AMA O7A 2.558(12) 7 ? AMA O5A 2.752(7) 7 ? AMA O5A 2.752(7) 8 ? AMA O6A 2.782(6) 8_556 ? AMA O6A 2.782(6) 7_556 ? AMA O5A 2.950(8) 4_455 ? AMA O5A 2.950(8) 3_455 ? AMA O7A 3.120(10) 7_556 ? A2 O7A 2.413(3) 3_455 ? A2 O7A 2.413(3) 7 ? A2 O5A 2.77(9) 4_455 ? A2 O5A 2.77(9) 7 ? A2 O6A 3.16(8) 4_454 ? A2 O6A 3.16(8) 7_556 ? 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 O1A T1A O5A 112.51(10) . . ? O1A T1A O6A 110.33(10) . . ? O5A T1A O6A 111.86(10) . . ? O1A T1A O7A 110.62(11) . . ? O5A T1A O7A 104.43(12) . . ? O6A T1A O7A 106.79(12) . . ? O4A T2A O2A 117.77(10) . . ? O4A T2A O5A 110.68(11) . 1_556 ? O2A T2A O5A 107.88(10) . 1_556 ? O4A T2A O6A 107.08(10) . . ? O2A T2A O6A 108.22(10) . . ? O5A T2A O6A 104.37(10) 1_556 . ? O3A M1A O3A 81.70(12) 5_556 . ? O3A M1A O2A 171.88(9) 5_556 . ? O3A M1A O2A 95.26(8) . . ? O3A M1A O2A 95.26(8) 5_556 6_556 ? O3A M1A O2A 171.88(9) . 6_556 ? O2A M1A O2A 88.72(11) . 6_556 ? O3A M1A O1A 81.02(9) 5_556 . ? O3A M1A O1A 100.24(9) . . ? O2A M1A O1A 92.18(8) . . ? O2A M1A O1A 86.65(8) 6_556 . ? O3A M1A O1A 100.24(9) 5_556 6_556 ? O3A M1A O1A 81.02(9) . 6_556 ? O2A M1A O1A 86.65(8) . 6_556 ? O2A M1A O1A 92.18(8) 6_556 6_556 ? O1A M1A O1A 178.36(8) . 6_556 ? O4A M2A O4A 105.36(12) 7_556 4_454 ? O4A M2A O2A 93.36(8) 7_556 1_554 ? O4A M2A O2A 100.40(8) 4_454 1_554 ? O4A M2A O2A 100.40(8) 7_556 6_556 ? O4A M2A O2A 93.36(8) 4_454 6_556 ? O2A M2A O2A 157.26(9) 1_554 6_556 ? O4A M2A O1A 163.95(7) 7_556 6 ? O4A M2A O1A 89.93(8) 4_454 6 ? O2A M2A O1A 78.80(7) 1_554 6 ? O2A M2A O1A 83.23(7) 6_556 6 ? O4A M2A O1A 89.93(8) 7_556 . ? O4A M2A O1A 163.95(7) 4_454 . ? O2A M2A O1A 83.23(7) 1_554 . ? O2A M2A O1A 78.80(7) 6_556 . ? O1A M2A O1A 75.34(10) 6 . ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 84.59(8) 5_556 . ? O3A M3A O1A 95.41(8) 1_554 . ? O3A M3A O1A 95.41(8) 5_556 5 ? O3A M3A O1A 84.59(8) 1_554 5 ? O1A M3A O1A 180.0 . 5 ? O3A M3A O1A 84.59(8) 5_556 2 ? O3A M3A O1A 95.41(8) 1_554 2 ? O1A M3A O1A 94.11(10) . 2 ? O1A M3A O1A 85.87(10) 5 2 ? O3A M3A O1A 95.41(8) 5_556 6 ? O3A M3A O1A 84.59(8) 1_554 6 ? O1A M3A O1A 85.87(10) . 6 ? O1A M3A O1A 94.13(10) 5 6 ? O1A M3A O1A 180.0 2 6 ? O4A M4A O4A 161.73(12) 7_556 4_455 ? O4A M4A O2A 83.03(7) 7_556 6_556 ? O4A M4A O2A 81.83(7) 4_455 6_556 ? O4A M4A O2A 81.83(7) 7_556 . ? O4A M4A O2A 83.03(7) 4_455 . ? O2A M4A O2A 67.69(9) 6_556 . ? O4A M4A O6A 62.86(6) 7_556 7_556 ? O4A M4A O6A 134.38(8) 4_455 7_556 ? O2A M4A O6A 142.26(6) 6_556 7_556 ? O2A M4A O6A 118.74(6) . 7_556 ? O4A M4A O6A 134.38(8) 7_556 4_455 ? O4A M4A O6A 62.86(6) 4_455 4_455 ? O2A M4A O6A 118.74(6) 6_556 4_455 ? O2A M4A O6A 142.26(6) . 4_455 ? O6A M4A O6A 80.08(10) 7_556 4_455 ? O4A M4A O5A 108.24(7) 7_556 7_556 ? O4A M4A O5A 83.14(7) 4_455 7_556 ? O2A M4A O5A 158.14(6) 6_556 7_556 ? O2A M4A O5A 94.81(6) . 7_556 ? O6A M4A O5A 57.19(6) 7_556 7_556 ? O6A M4A O5A 66.98(7) 4_455 7_556 ? O4A M4A O5A 83.14(7) 7_556 4_455 ? O4A M4A O5A 108.24(7) 4_455 4_455 ? O2A M4A O5A 94.81(6) 6_556 4_455 ? O2A M4A O5A 158.14(6) . 4_455 ? O6A M4A O5A 66.98(7) 7_556 4_455 ? O6A M4A O5A 57.19(6) 4_455 4_455 ? O5A M4A O5A 104.93(9) 7_556 4_455 ? O7A AA O7A 180.0 7 3_455 ? O7A AA O5A 121.54(4) 7 4_455 ? O7A AA O5A 58.46(4) 3_455 4_455 ? O7A AA O5A 58.46(4) 7 7 ? O7A AA O5A 121.54(4) 3_455 7 ? O5A AA O5A 70.84(8) 4_455 7 ? O7A AA O5A 58.46(4) 7 8 ? O7A AA O5A 121.54(4) 3_455 8 ? O5A AA O5A 180.0 4_455 8 ? O5A AA O5A 109.16(8) 7 8 ? O7A AA O5A 121.54(4) 7 3_455 ? O7A AA O5A 58.46(4) 3_455 3_455 ? O5A AA O5A 109.16(8) 4_455 3_455 ? O5A AA O5A 180.0 7 3_455 ? O5A AA O5A 70.84(8) 8 3_455 ? O7A AA O6A 101.60(6) 7 8_556 ? O7A AA O6A 78.40(6) 3_455 8_556 ? O5A AA O6A 128.35(5) 4_455 8_556 ? O5A AA O6A 118.36(5) 7 8_556 ? O5A AA O6A 51.65(5) 8 8_556 ? O5A AA O6A 61.64(5) 3_455 8_556 ? O7A AA O6A 78.40(5) 7 4_454 ? O7A AA O6A 101.60(6) 3_455 4_454 ? O5A AA O6A 51.65(5) 4_455 4_454 ? O5A AA O6A 61.64(5) 7 4_454 ? O5A AA O6A 128.35(5) 8 4_454 ? O5A AA O6A 118.36(5) 3_455 4_454 ? O6A AA O6A 180.0 8_556 4_454 ? O7A AA O6A 78.40(5) 7 3_454 ? O7A AA O6A 101.60(6) 3_455 3_454 ? O5A AA O6A 118.36(5) 4_455 3_454 ? O5A AA O6A 128.35(5) 7 3_454 ? O5A AA O6A 61.64(5) 8 3_454 ? O5A AA O6A 51.65(5) 3_455 3_454 ? O6A AA O6A 95.54(7) 8_556 3_454 ? O6A AA O6A 84.46(7) 4_454 3_454 ? O7A AA O6A 101.60(6) 7 7_556 ? O7A AA O6A 78.40(5) 3_455 7_556 ? O5A AA O6A 61.64(5) 4_455 7_556 ? O5A AA O6A 51.65(5) 7 7_556 ? O5A AA O6A 118.36(5) 8 7_556 ? O5A AA O6A 128.35(5) 3_455 7_556 ? O6A AA O6A 84.46(7) 8_556 7_556 ? O6A AA O6A 95.54(7) 4_454 7_556 ? O6A AA O6A 180.0 3_454 7_556 ? O7A AMA O7A 153.3(4) 3_455 7 ? O7A AMA O5A 123.7(2) 3_455 7 ? O7A AMA O5A 57.6(2) 7 7 ? O7A AMA O5A 123.7(2) 3_455 8 ? O7A AMA O5A 57.6(2) 7 8 ? O5A AMA O5A 111.6(2) 7 8 ? O7A AMA O6A 87.1(3) 3_455 8_556 ? O7A AMA O6A 109.4(3) 7 8_556 ? O5A AMA O6A 136.1(4) 7 8_556 ? O5A AMA O6A 56.6(1) 8 8_556 ? O7A AMA O6A 87.1(3) 3_455 7_556 ? O7A AMA O6A 109.4(3) 7 7_556 ? O5A AMA O6A 56.6(1) 7 7_556 ? O5A AMA O6A 136.1(4) 8 7_556 ? O6A AMA O6A 100.3(3) 8_556 7_556 ? O7A AMA O5A 56.1(2) 3_455 4_455 ? O7A AMA O5A 111.1(2) 7 4_455 ? O5A AMA O5A 69.1(2) 7 4_455 ? O5A AMA O5A 157.0(4) 8 4_455 ? O6A AMA O5A 139.5(5) 8_556 4_455 ? O6A AMA O5A 64.9(2) 7_556 4_455 ? O7A AMA O5A 56.1(2) 3_455 3_455 ? O7A AMA O5A 111.1(2) 7 3_455 ? O5A AMA O5A 157.0(4) 7 3_455 ? O5A AMA O5A 69.1(2) 8 3_455 ? O6A AMA O5A 64.9(2) 8_556 3_455 ? O6A AMA O5A 139.5(5) 7_556 3_455 ? O5A AMA O5A 101.0(4) 4_455 3_455 ? O7A AMA O7A 69.3(3) 3_455 7_556 ? O7A AMA O7A 137.4(4) 7 7_556 ? O5A AMA O7A 106.2(2) 7 7_556 ? O5A AMA O7A 106.2(2) 8 7_556 ? O6A AMA O7A 52.0(2) 8_556 7_556 ? O6A AMA O7A 52.0(2) 7_556 7_556 ? O5A AMA O7A 95.1(3) 4_455 7_556 ? O5A AMA O7A 95.1(3) 3_455 7_556 ? O7A A2 O7A 178(5) 3_455 7 ? O7A A2 O5A 58.9(14) 3_455 4_455 ? O7A A2 O5A 123(4) 7 4_455 ? O7A A2 O5A 123(4) 3_455 7 ? O7A A2 O5A 58.9(14) 7 7 ? O5A A2 O5A 72(3) 4_455 7 ? O7A A2 O6A 102(2) 3_455 4_454 ? O7A A2 O6A 79(2) 7 4_454 ? O5A A2 O6A 52(2) 4_455 4_454 ? O5A A2 O6A 62(2) 7 4_454 ? O7A A2 O6A 79(2) 3_455 7_556 ? O7A A2 O6A 102(2) 7 7_556 ? O5A A2 O6A 62(2) 4_455 7_556 ? O5A A2 O6A 52(2) 7 7_556 ? O6A A2 O6A 97(2) 4_454 7_556 ? T1A O5A T2A 137.12(12) . 1_554 ? T1A O6A T2A 137.05(12) . . ? T1A O7A T1A 136.9(2) 2 . ? O6A O7A O6A 110.09(13) 2 . ? O5A O6A O5A 173.91(11) 1_556 . ? _refine_diff_density_max 0.386 _refine_diff_density_min -0.330 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma 0 2 0 22.1 0.3 0 4 0 100.4 0.3 0 6 0 4.6 1.9 0 8 0 16.5 0.8 0 10 0 93.1 0.6 0 12 0 253.4 0.6 0 14 0 23.9 1.0 0 16 0 30.9 1.0 0 18 0 11.3 3.0 0 20 0 59.9 0.9 0 22 0 55.0 1.0 0 24 0 112.4 1.0 1 1 0 111.7 0.2 1 3 0 1.6 2.9 1 5 0 31.7 0.8 1 7 0 50.2 0.9 1 9 0 84.6 0.5 1 11 0 154.1 0.5 1 13 0 43.9 0.6 1 15 0 31.5 1.1 1 17 0 20.1 3.2 1 19 0 32.2 0.8 1 21 0 30.9 1.1 1 23 0 23.4 2.1 1 25 0 19.9 2.0 2 0 0 56.7 0.4 2 2 0 33.5 0.3 2 4 0 116.2 1.1 2 6 0 31.5 0.5 2 8 0 16.8 1.2 2 10 0 83.3 0.7 2 12 0 8.9 1.6 2 14 0 42.2 0.7 2 16 0 55.9 0.6 2 18 0 13.0 2.5 2 20 0 8.3 8.5 2 22 0 52.0 0.7 2 24 0 38.5 1.7 3 1 0 215.4 0.6 3 3 0 88.8 0.7 3 5 0 39.1 0.7 3 7 0 12.5 0.8 3 9 0 12.4 5.6 3 11 0 143.6 0.6 3 13 0 9.9 2.2 3 15 0 30.4 1.3 3 17 0 32.0 0.7 3 19 0 60.3 0.8 3 21 0 7.9 4.7 3 23 0 67.4 0.9 4 0 0 72.0 0.5 4 2 0 2.4 4.1 4 4 0 34.5 0.4 4 6 0 17.5 1.2 4 8 0 140.9 0.4 4 10 0 76.5 0.6 4 12 0 99.9 0.5 4 14 0 10.4 5.3 4 16 0 10.9 1.5 4 18 0 17.8 4.2 4 20 0 48.6 0.9 4 22 0 65.2 0.8 4 24 0 16.4 9.8 5 1 0 41.3 1.3 5 3 0 49.6 1.4 5 5 0 25.2 0.7 5 7 0 13.0 1.5 5 9 0 22.1 0.8 5 11 0 20.0 1.4 5 13 0 69.4 0.6 5 15 0 73.4 0.8 5 17 0 22.5 1.5 5 19 0 33.1 1.5 5 21 0 43.4 0.9 5 23 0 15.3 3.3 6 0 0 189.6 0.6 6 2 0 12.8 1.6 6 4 0 11.2 3.3 6 6 0 24.0 0.7 6 8 0 22.1 1.9 6 10 0 48.8 0.7 6 12 0 34.3 0.9 6 14 0 2.3 7.1 6 16 0 62.1 0.7 6 18 0 22.6 2.0 6 20 0 23.2 1.2 6 22 0 35.6 1.1 7 1 0 114.0 1.1 7 3 0 61.9 0.5 7 5 0 5.7 6.9 7 7 0 71.3 0.6 7 9 0 107.9 0.8 7 11 0 165.3 0.6 7 13 0 80.7 1.1 7 15 0 31.0 1.6 7 17 0 34.9 0.8 7 19 0 47.8 0.9 7 21 0 5.4 5.7 8 0 0 135.2 0.7 8 2 0 11.6 6.0 8 4 0 7.1 3.0 8 6 0 0.0 2.7 8 8 0 15.5 2.3 8 10 0 38.8 1.1 8 12 0 52.0 1.5 8 14 0 16.2 2.1 8 16 0 28.4 2.1 8 18 0 14.1 2.5 8 20 0 16.5 2.0 9 1 0 55.0 0.6 9 3 0 7.5 3.3 9 5 0 12.7 12.7 9 7 0 19.5 2.4 9 9 0 24.6 1.9 9 11 0 41.5 0.7 9 13 0 5.6 5.8 9 15 0 55.9 1.1 9 17 0 14.0 1.5 10 0 0 115.3 0.8 10 2 0 16.4 1.4 10 4 0 13.7 1.4 10 6 0 17.0 2.6 10 8 0 88.7 0.8 10 10 0 45.5 1.0 10 12 0 106.5 0.7 10 14 0 23.2 1.1 10 16 0 26.7 1.3 11 1 0 86.9 1.2 11 3 0 23.6 1.0 11 5 0 8.4 3.5 11 7 0 4.1 6.5 11 9 0 2.1 7.5 11 11 0 80.8 1.6 11 13 0 22.7 1.1 12 0 0 7.1 6.5 12 2 0 14.2 3.8 12 4 0 42.0 1.8 12 6 0 4.9 9.7 12 8 0 22.5 1.5 12 10 0 34.3 1.0 13 1 0 14.8 2.5 13 3 0 15.2 2.3 13 5 0 20.1 3.9 0 0 1 19.1 0.4 0 2 1 40.8 0.3 0 4 1 54.3 0.8 0 6 1 186.3 1.1 0 8 1 5.0 5.0 0 10 1 13.9 2.4 0 12 1 6.6 2.7 0 14 1 55.8 0.7 0 16 1 86.1 0.6 0 18 1 31.2 1.6 0 20 1 27.3 0.8 0 22 1 24.2 2.5 0 24 1 20.5 4.8 1 1 1 49.8 0.3 -1 1 1 38.3 0.3 1 3 1 152.9 0.3 -1 3 1 64.8 0.5 1 5 1 254.3 1.2 -1 5 1 14.9 0.7 1 7 1 131.4 0.4 -1 7 1 94.4 0.6 1 9 1 46.5 0.5 -1 9 1 105.3 0.6 1 11 1 16.4 0.7 -1 11 1 46.2 0.9 1 13 1 68.1 0.8 -1 13 1 23.6 1.7 1 15 1 58.5 0.6 -1 15 1 51.9 1.6 1 17 1 139.9 1.0 -1 17 1 4.8 3.8 1 19 1 66.2 1.0 -1 19 1 46.8 0.9 1 21 1 5.6 9.4 -1 21 1 76.1 1.4 1 23 1 24.0 1.2 -1 23 1 19.2 2.4 1 25 1 42.6 0.9 -1 25 1 22.9 2.5 2 0 1 9.7 1.3 -2 0 1 16.3 0.6 2 2 1 85.2 0.5 -2 2 1 60.1 0.8 2 4 1 31.0 0.6 -2 4 1 56.3 0.3 2 6 1 224.9 1.0 -2 6 1 57.0 0.4 2 8 1 17.2 0.6 -2 8 1 6.5 7.2 2 10 1 87.4 0.5 -2 10 1 28.4 1.4 2 12 1 9.1 3.1 -2 12 1 3.2 4.6 2 14 1 16.0 2.7 -2 14 1 92.4 0.8 2 16 1 63.9 0.6 -2 16 1 85.4 0.8 2 18 1 28.4 0.8 -2 18 1 15.3 4.6 2 20 1 47.1 1.1 -2 20 1 24.2 1.7 2 22 1 49.5 1.3 -2 22 1 12.0 5.4 2 24 1 26.7 2.5 -2 24 1 25.6 1.3 3 1 1 8.3 1.3 -3 1 1 51.7 0.7 3 3 1 40.0 0.6 -3 3 1 121.3 0.8 3 5 1 137.8 0.4 -3 5 1 189.2 0.5 3 7 1 53.7 0.9 -3 7 1 71.1 1.0 3 9 1 32.8 0.6 -3 9 1 43.4 0.7 3 11 1 4.5 4.0 -3 11 1 20.2 0.8 3 13 1 17.8 3.1 -3 13 1 63.5 0.5 3 15 1 18.6 1.2 -3 15 1 30.0 1.6 3 17 1 46.4 0.9 -3 17 1 110.9 1.1 3 19 1 6.7 3.0 -3 19 1 17.8 3.5 3 21 1 56.4 0.8 -3 21 1 7.6 3.5 3 23 1 0.7 3.8 -3 23 1 6.3 4.5 4 0 1 31.4 0.6 -4 0 1 17.9 0.7 4 2 1 84.2 0.4 -4 2 1 75.0 0.6 4 4 1 54.7 0.6 -4 4 1 18.7 6.4 4 6 1 254.6 1.3 -4 6 1 114.1 0.4 4 8 1 15.6 0.9 -4 8 1 8.0 3.1 4 10 1 18.3 1.8 -4 10 1 94.0 1.2 4 12 1 5.1 2.9 -4 12 1 11.5 1.6 4 14 1 96.7 0.8 -4 14 1 2.5 5.4 4 16 1 75.8 0.7 -4 16 1 54.0 0.9 4 18 1 111.1 2.3 -4 18 1 2.9 5.1 4 20 1 36.3 0.9 -4 20 1 31.5 1.0 4 22 1 16.3 1.6 -4 22 1 45.1 0.9 -4 24 1 30.1 2.5 5 1 1 22.4 1.3 -5 1 1 20.7 0.6 5 3 1 18.2 0.9 -5 3 1 54.3 0.4 5 5 1 140.0 0.4 -5 5 1 87.0 0.4 5 7 1 59.6 0.5 -5 7 1 9.6 1.8 5 9 1 22.4 0.7 -5 9 1 25.8 2.1 5 11 1 26.3 1.0 -5 11 1 11.4 1.5 5 13 1 21.8 2.1 -5 13 1 37.3 0.7 5 15 1 10.5 3.0 -5 15 1 2.6 5.8 5 17 1 77.1 1.1 -5 17 1 38.5 0.8 5 19 1 17.1 4.8 -5 19 1 0.0 3.6 5 21 1 35.0 3.4 -5 21 1 42.3 1.0 -5 23 1 23.0 2.8 6 0 1 10.9 1.6 -6 0 1 13.4 1.2 6 2 1 28.7 1.8 -6 2 1 68.9 0.5 6 4 1 34.0 0.8 -6 4 1 34.3 1.2 6 6 1 42.0 1.4 -6 6 1 298.2 0.5 6 8 1 10.9 2.4 -6 8 1 13.4 2.0 6 10 1 62.4 1.2 -6 10 1 30.4 0.7 6 12 1 3.6 5.2 -6 12 1 15.5 8.4 6 14 1 9.0 2.3 -6 14 1 62.8 1.2 6 16 1 57.1 0.7 -6 16 1 68.2 1.0 6 18 1 66.2 1.7 -6 18 1 110.9 0.6 6 20 1 23.6 2.2 -6 20 1 31.1 1.7 -6 22 1 8.0 4.1 7 1 1 8.6 2.2 -7 1 1 10.3 1.9 7 3 1 21.1 0.9 -7 3 1 40.7 0.7 7 5 1 88.5 1.5 -7 5 1 145.5 0.5 7 7 1 21.8 0.9 -7 7 1 73.8 2.2 7 9 1 13.1 2.5 -7 9 1 15.9 13.8 7 11 1 17.0 1.5 -7 11 1 15.4 1.2 7 13 1 43.4 0.7 -7 13 1 23.3 1.9 7 15 1 0.0 3.4 -7 15 1 9.5 2.7 7 17 1 62.1 2.6 -7 17 1 84.0 0.7 7 19 1 12.4 5.5 -7 19 1 40.9 0.9 -7 21 1 28.5 2.1 8 0 1 13.5 4.1 -8 0 1 29.9 1.0 8 2 1 33.6 0.7 -8 2 1 19.5 0.8 8 4 1 12.1 1.4 -8 4 1 39.7 1.5 8 6 1 153.7 0.7 -8 6 1 4.6 6.7 8 8 1 16.5 1.2 -8 8 1 22.2 0.8 8 10 1 1.1 3.4 -8 10 1 50.7 0.6 8 12 1 20.2 1.1 -8 12 1 11.6 1.8 8 14 1 46.3 1.5 -8 14 1 13.1 6.6 8 16 1 49.6 0.9 -8 16 1 55.6 0.7 8 18 1 63.5 1.0 -8 18 1 38.0 0.9 -8 20 1 39.8 2.0 9 1 1 6.8 2.2 -9 1 1 8.3 3.9 9 3 1 8.5 2.2 -9 3 1 18.5 1.8 9 5 1 30.7 1.5 -9 5 1 106.3 0.9 9 7 1 12.4 2.9 -9 7 1 48.7 1.1 9 9 1 22.5 2.5 -9 9 1 7.5 2.8 9 11 1 10.3 2.2 -9 11 1 16.9 1.3 9 13 1 24.7 2.0 -9 13 1 20.1 2.7 9 15 1 13.2 2.6 -9 15 1 14.2 2.3 9 17 1 15.8 2.2 -9 17 1 63.9 1.2 -9 19 1 16.6 2.0 10 0 1 4.2 4.9 -10 0 1 5.9 5.3 10 2 1 5.7 3.6 -10 2 1 20.7 1.6 10 4 1 13.6 1.9 -10 4 1 25.9 2.0 10 6 1 48.1 0.7 -10 6 1 122.3 1.3 10 8 1 9.2 3.2 -10 8 1 6.4 3.8 10 10 1 22.9 3.5 -10 10 1 18.7 3.5 10 12 1 10.7 3.1 -10 12 1 7.0 7.5 10 14 1 20.1 1.4 -10 14 1 48.9 1.8 -10 16 1 53.8 1.3 11 1 1 17.1 3.6 -11 1 1 12.5 3.5 11 3 1 53.6 0.8 -11 3 1 9.5 2.6 11 5 1 117.4 0.8 -11 5 1 14.6 1.6 11 7 1 86.2 0.8 -11 7 1 24.9 1.7 11 9 1 30.2 1.6 -11 9 1 35.4 1.0 11 11 1 2.3 5.4 -11 11 1 18.8 1.7 -11 13 1 17.6 1.7 -11 15 1 20.3 3.2 12 0 1 16.5 2.4 -12 0 1 0.0 5.6 12 2 1 31.5 1.4 -12 2 1 16.5 5.7 12 4 1 21.8 2.8 -12 4 1 13.8 4.0 12 6 1 63.3 2.9 -12 6 1 37.0 1.1 12 8 1 6.6 6.8 -12 8 1 5.0 7.0 -12 10 1 33.5 1.2 -12 12 1 14.8 2.2 -13 1 1 18.1 1.9 -13 3 1 47.2 1.6 -13 5 1 94.0 1.4 -13 7 1 58.5 1.4 0 0 2 17.8 0.7 0 2 2 7.8 1.6 0 4 2 10.5 1.1 0 6 2 7.1 2.1 0 8 2 13.7 0.8 0 10 2 77.3 0.5 0 12 2 98.4 0.5 0 14 2 13.0 1.4 0 16 2 73.9 0.8 0 18 2 8.7 3.2 0 20 2 24.3 1.0 0 22 2 46.2 0.8 0 24 2 53.3 0.8 1 1 2 47.6 0.4 -1 1 2 72.5 0.3 1 3 2 21.2 0.5 -1 3 2 23.5 0.8 1 5 2 62.8 0.9 -1 5 2 13.9 1.3 1 7 2 72.4 1.2 -1 7 2 17.8 1.0 1 9 2 81.1 0.6 -1 9 2 12.4 1.7 1 11 2 167.7 0.7 -1 11 2 85.9 1.0 1 13 2 48.6 0.6 -1 13 2 22.5 1.3 1 15 2 6.7 6.8 -1 15 2 48.4 0.7 1 17 2 6.4 4.0 -1 17 2 14.2 1.4 1 19 2 44.3 1.2 -1 19 2 45.4 0.7 1 21 2 24.5 1.4 -1 21 2 21.8 2.3 1 23 2 50.6 2.4 -1 23 2 19.6 1.5 2 0 2 230.5 0.5 -2 0 2 338.4 0.4 2 2 2 8.1 4.8 -2 2 2 8.8 1.5 2 4 2 52.9 0.4 -2 4 2 62.5 1.3 2 6 2 6.9 2.9 -2 6 2 9.5 10.1 2 8 2 57.2 1.5 -2 8 2 129.0 0.7 2 10 2 70.8 1.1 -2 10 2 61.5 0.7 2 12 2 82.6 0.5 -2 12 2 255.4 0.6 2 14 2 7.4 2.9 -2 14 2 21.8 1.4 2 16 2 21.2 1.6 -2 16 2 23.6 1.6 2 18 2 15.7 1.9 -2 18 2 26.8 0.9 2 20 2 60.6 2.9 -2 20 2 35.4 1.2 2 22 2 53.4 0.9 -2 22 2 61.1 0.8 -2 24 2 68.9 1.4 3 1 2 28.6 0.5 -3 1 2 161.6 0.8 3 3 2 8.7 1.5 -3 3 2 93.6 1.4 3 5 2 0.0 2.5 -3 5 2 65.9 1.1 3 7 2 3.8 6.0 -3 7 2 3.5 4.1 3 9 2 18.3 1.4 -3 9 2 24.8 0.7 3 11 2 33.9 1.2 -3 11 2 95.4 0.5 3 13 2 45.0 1.1 -3 13 2 5.6 6.4 3 15 2 68.2 0.9 -3 15 2 42.4 0.6 3 17 2 13.5 3.1 -3 17 2 9.8 4.8 3 19 2 30.4 0.8 -3 19 2 44.1 0.8 3 21 2 34.2 1.1 -3 21 2 7.3 10.3 3 23 2 6.3 7.7 -3 23 2 29.7 1.0 4 0 2 160.0 0.6 -4 0 2 182.9 0.5 4 2 2 7.0 3.0 -4 2 2 24.0 0.9 4 4 2 84.0 1.0 -4 4 2 83.1 0.4 4 6 2 1.4 3.8 -4 6 2 15.8 1.2 4 8 2 45.5 0.6 -4 8 2 25.3 0.6 4 10 2 39.0 1.0 -4 10 2 63.4 0.9 4 12 2 127.0 0.6 -4 12 2 48.3 0.7 4 14 2 25.4 1.8 -4 14 2 42.8 1.6 4 16 2 21.3 4.9 -4 16 2 58.3 1.0 4 18 2 28.6 1.6 -4 18 2 9.7 2.7 4 20 2 10.0 2.1 -4 20 2 12.3 1.8 4 22 2 44.0 1.1 -4 22 2 43.6 0.8 5 1 2 208.9 0.7 -5 1 2 143.3 0.6 5 3 2 103.7 0.9 -5 3 2 23.7 0.6 5 5 2 38.2 0.9 -5 5 2 33.1 1.3 5 7 2 14.7 1.8 -5 7 2 44.7 1.2 5 9 2 55.3 1.4 -5 9 2 85.5 0.5 5 11 2 160.1 1.6 -5 11 2 185.4 0.7 5 13 2 73.8 0.7 -5 13 2 90.7 0.6 5 15 2 6.9 2.2 -5 15 2 3.3 5.3 5 17 2 15.9 2.2 -5 17 2 18.6 4.4 5 19 2 49.6 1.1 -5 19 2 34.4 1.3 5 21 2 19.7 2.9 -5 21 2 15.6 1.5 -5 23 2 62.8 0.8 6 0 2 113.4 0.7 -6 0 2 229.3 0.6 6 2 2 16.4 1.1 -6 2 2 28.5 0.6 6 4 2 4.3 5.7 -6 4 2 69.5 0.7 6 6 2 18.7 2.6 -6 6 2 33.1 7.9 6 8 2 29.5 1.1 -6 8 2 40.6 0.6 6 10 2 52.6 0.7 -6 10 2 84.6 0.9 6 12 2 49.1 1.2 -6 12 2 67.9 0.8 6 14 2 24.1 1.1 -6 14 2 18.3 2.3 6 16 2 22.2 1.9 -6 16 2 20.1 1.4 6 18 2 9.4 5.5 -6 18 2 0.0 3.6 6 20 2 14.7 2.7 -6 20 2 64.1 0.7 -6 22 2 56.9 1.2 7 1 2 13.7 1.7 -7 1 2 21.8 1.8 7 3 2 59.9 0.6 -7 3 2 64.4 0.8 7 5 2 57.8 0.6 -7 5 2 49.3 1.5 7 7 2 10.9 2.5 -7 7 2 11.2 6.0 7 9 2 16.5 1.5 -7 9 2 26.7 2.3 7 11 2 52.2 0.9 -7 11 2 32.6 1.1 7 13 2 0.0 3.5 -7 13 2 41.4 0.7 7 15 2 52.0 0.8 -7 15 2 67.4 2.4 7 17 2 14.7 8.1 -7 17 2 26.4 1.4 7 19 2 14.6 7.2 -7 19 2 19.5 1.6 -7 21 2 53.9 1.1 8 0 2 144.1 0.8 -8 0 2 59.2 0.8 8 2 2 13.2 7.3 -8 2 2 2.3 4.5 8 4 2 48.2 2.0 -8 4 2 66.7 1.8 8 6 2 11.1 3.1 -8 6 2 9.0 6.6 8 8 2 38.4 0.9 -8 8 2 25.1 1.5 8 10 2 52.3 0.7 -8 10 2 49.3 0.8 8 12 2 54.8 0.8 -8 12 2 41.2 1.0 8 14 2 10.5 10.1 -8 14 2 12.2 4.6 8 16 2 17.6 1.5 -8 16 2 36.3 1.9 -8 18 2 16.4 1.6 -8 20 2 11.3 6.8 9 1 2 56.8 0.9 -9 1 2 115.6 1.6 9 3 2 9.8 3.7 -9 3 2 79.5 0.7 9 5 2 17.8 3.2 -9 5 2 39.2 0.7 9 7 2 23.4 1.1 -9 7 2 26.0 2.2 9 9 2 19.6 2.5 -9 9 2 37.7 1.2 9 11 2 80.3 1.6 -9 11 2 99.9 1.0 9 13 2 19.9 2.1 -9 13 2 20.0 2.2 9 15 2 13.5 4.7 -9 15 2 8.6 8.0 -9 17 2 11.3 4.0 -9 19 2 58.3 1.0 10 0 2 10.0 2.7 -10 0 2 65.6 0.9 10 2 2 3.1 7.0 -10 2 2 13.5 2.5 10 4 2 65.0 1.0 -10 4 2 47.2 0.8 10 6 2 5.0 6.0 -10 6 2 13.2 6.4 10 8 2 9.8 2.6 -10 8 2 18.5 2.1 10 10 2 22.8 1.2 -10 10 2 29.7 0.9 10 12 2 7.5 2.7 -10 12 2 49.3 1.6 -10 14 2 0.8 4.5 -10 16 2 27.6 3.2 11 1 2 42.9 0.9 -11 1 2 14.3 1.8 11 3 2 19.3 1.7 -11 3 2 15.6 4.6 11 5 2 17.7 2.6 -11 5 2 13.0 3.8 11 7 2 13.4 4.4 -11 7 2 14.9 2.4 11 9 2 1.4 5.1 -11 9 2 12.8 4.7 -11 11 2 34.0 1.4 -11 13 2 7.6 5.2 -11 15 2 33.1 2.5 -12 0 2 152.5 0.9 -12 2 2 9.5 3.5 -12 4 2 65.0 0.7 -12 6 2 2.7 5.7 -12 8 2 43.3 0.8 -12 10 2 36.1 2.3 -12 12 2 69.8 2.4 -13 1 2 63.8 0.9 -13 3 2 16.6 1.7 -13 5 2 18.9 2.1 -13 7 2 21.3 5.0 -13 9 2 33.0 1.3 0 0 3 3.6 4.5 0 2 3 42.9 0.5 0 4 3 24.0 0.6 0 6 3 127.6 1.0 0 8 3 15.1 1.6 0 10 3 64.2 1.9 0 12 3 8.1 8.2 0 14 3 3.5 5.6 0 16 3 54.2 1.4 0 18 3 18.0 3.7 0 20 3 39.1 0.9 0 22 3 39.5 1.1 1 1 3 15.3 1.3 -1 1 3 34.8 0.7 1 3 3 0.0 2.6 -1 3 3 123.3 0.4 1 5 3 71.6 1.3 -1 5 3 230.7 1.3 1 7 3 3.3 4.7 -1 7 3 143.9 0.5 1 9 3 50.2 0.6 -1 9 3 53.6 0.9 1 11 3 27.0 1.5 -1 11 3 26.2 0.9 1 13 3 23.0 0.8 -1 13 3 42.9 2.0 1 15 3 17.7 1.8 -1 15 3 39.8 0.7 1 17 3 36.3 1.1 -1 17 3 122.1 1.5 1 19 3 5.2 3.6 -1 19 3 57.1 1.3 1 21 3 48.4 1.0 -1 21 3 1.7 4.3 -1 23 3 15.7 2.0 2 0 3 8.3 3.0 -2 0 3 16.7 0.9 2 2 3 91.8 1.1 -2 2 3 6.6 7.0 2 4 3 37.2 0.5 -2 4 3 38.5 0.5 2 6 3 154.4 1.1 -2 6 3 218.4 0.4 2 8 3 5.0 3.8 -2 8 3 13.1 2.4 2 10 3 33.4 0.8 -2 10 3 32.3 2.5 2 12 3 0.0 3.2 -2 12 3 7.9 4.4 2 14 3 85.0 1.9 -2 14 3 44.8 1.1 2 16 3 70.5 2.8 -2 16 3 63.1 1.4 2 18 3 49.3 1.0 -2 18 3 80.8 2.6 2 20 3 14.1 2.9 -2 20 3 42.2 1.4 2 22 3 9.2 3.2 -2 22 3 16.9 2.6 3 1 3 9.1 9.0 -3 1 3 34.5 0.9 3 3 3 17.2 1.8 -3 3 3 23.7 0.7 3 5 3 92.7 0.6 -3 5 3 57.5 0.5 3 7 3 22.1 1.0 -3 7 3 12.0 1.4 3 9 3 18.8 1.0 -3 9 3 73.6 1.6 3 11 3 25.2 0.9 -3 11 3 25.7 2.3 3 13 3 36.9 1.1 -3 13 3 9.9 2.5 3 15 3 9.3 2.8 -3 15 3 45.7 1.9 3 17 3 62.7 0.8 -3 17 3 17.6 1.8 3 19 3 2.8 4.8 -3 19 3 20.1 2.0 3 21 3 28.7 1.0 -3 21 3 68.8 0.7 -3 23 3 12.4 8.3 4 0 3 8.3 2.6 -4 0 3 23.8 0.8 4 2 3 33.5 0.8 -4 2 3 39.6 0.8 4 4 3 17.6 0.9 -4 4 3 56.2 0.5 4 6 3 34.8 0.8 -4 6 3 106.1 1.9 4 8 3 6.5 3.6 -4 8 3 12.7 1.2 4 10 3 69.1 0.6 -4 10 3 6.6 2.1 4 12 3 11.3 3.1 -4 12 3 10.2 4.0 4 14 3 8.7 8.7 -4 14 3 57.1 1.1 4 16 3 43.6 1.1 -4 16 3 76.2 3.3 4 18 3 47.9 0.8 -4 18 3 16.0 2.3 4 20 3 18.4 1.4 -4 20 3 29.9 2.0 -4 22 3 14.3 1.8 5 1 3 17.0 1.2 -5 1 3 11.7 2.3 5 3 3 40.8 0.8 -5 3 3 58.7 0.6 5 5 3 94.9 1.3 -5 5 3 143.6 1.0 5 7 3 42.7 0.9 -5 7 3 53.4 0.6 5 9 3 12.7 1.9 -5 9 3 11.9 2.1 5 11 3 2.5 4.6 -5 11 3 19.0 2.3 5 13 3 36.4 0.8 -5 13 3 53.6 0.9 5 15 3 3.0 5.0 -5 15 3 27.8 0.8 5 17 3 55.7 1.2 -5 17 3 104.1 1.4 5 19 3 7.0 4.2 -5 19 3 33.2 1.3 -5 21 3 2.6 6.9 6 0 3 14.6 2.6 -6 0 3 9.7 2.4 6 2 3 40.9 1.0 -6 2 3 45.9 0.8 6 4 3 15.4 2.1 -6 4 3 22.4 1.6 6 6 3 177.9 1.1 -6 6 3 21.8 0.8 6 8 3 11.4 2.8 -6 8 3 2.9 3.8 6 10 3 2.3 4.7 -6 10 3 69.5 0.6 6 12 3 16.3 4.9 -6 12 3 4.3 4.1 6 14 3 51.8 2.6 -6 14 3 1.9 4.6 6 16 3 40.7 0.8 -6 16 3 58.8 0.8 6 18 3 91.8 1.1 -6 18 3 33.3 0.8 -6 20 3 13.5 2.0 7 1 3 6.5 3.8 -7 1 3 18.7 1.1 7 3 3 2.3 6.9 -7 3 3 16.7 1.1 7 5 3 50.3 0.7 -7 5 3 35.4 1.6 7 7 3 16.7 4.0 -7 7 3 29.1 0.9 7 9 3 23.5 1.2 -7 9 3 23.7 1.5 7 11 3 10.7 2.2 -7 11 3 2.0 4.9 7 13 3 13.4 5.9 -7 13 3 32.6 0.9 7 15 3 7.6 7.7 -7 15 3 11.1 2.0 -7 17 3 17.4 4.2 -7 19 3 24.7 2.8 8 0 3 10.5 2.2 -8 0 3 9.2 2.9 8 2 3 7.5 8.1 -8 2 3 38.9 0.6 8 4 3 25.1 1.6 -8 4 3 15.6 2.0 8 6 3 52.7 1.3 -8 6 3 199.1 0.6 8 8 3 16.7 1.4 -8 8 3 6.2 2.5 8 10 3 10.5 3.9 -8 10 3 0.0 3.2 8 12 3 0.0 4.5 -8 12 3 12.5 2.1 8 14 3 12.4 5.6 -8 14 3 63.2 1.2 -8 16 3 46.8 1.7 -8 18 3 99.7 1.5 9 1 3 1.4 3.8 -9 1 3 13.2 3.1 9 3 3 34.8 2.2 -9 3 3 54.1 0.8 9 5 3 113.6 1.7 -9 5 3 96.1 0.8 9 7 3 79.2 1.8 -9 7 3 49.3 1.5 9 9 3 21.3 6.9 -9 9 3 13.7 1.5 9 11 3 9.7 3.6 -9 11 3 12.8 2.2 -9 13 3 28.4 1.3 -9 15 3 15.0 4.1 -9 17 3 56.8 1.6 10 0 3 10.8 2.7 -10 0 3 10.7 3.4 10 2 3 19.5 1.7 -10 2 3 0.0 3.4 10 4 3 24.5 3.1 -10 4 3 27.5 2.6 10 6 3 49.8 0.9 -10 6 3 21.4 1.1 10 8 3 5.6 3.8 -10 8 3 20.9 2.9 -10 10 3 28.8 6.8 -10 12 3 5.6 7.6 -10 14 3 12.8 10.9 -10 16 3 38.8 0.9 -11 1 3 0.0 4.1 -11 3 3 26.5 1.2 -11 5 3 91.3 2.0 -11 7 3 53.7 1.0 -11 9 3 6.8 5.5 -11 11 3 15.9 3.4 -11 13 3 20.5 1.6 -12 0 3 18.4 2.1 -12 2 3 32.1 3.2 -12 4 3 24.1 1.1 -12 6 3 110.4 1.7 -12 8 3 3.1 6.0 -12 10 3 7.5 6.4 -12 12 3 12.5 4.0 -13 1 3 14.6 4.3 -13 3 3 15.9 3.0 -13 5 3 19.7 1.9 -13 7 3 17.6 3.2 0 0 4 215.5 0.6 0 2 4 9.3 3.6 0 4 4 1.8 4.8 0 6 4 4.2 3.9 0 8 4 59.6 0.6 0 10 4 48.4 1.2 0 12 4 140.9 0.9 0 14 4 16.6 2.2 0 16 4 3.6 9.1 0 18 4 17.7 1.2 0 20 4 26.6 3.2 1 1 4 24.5 1.1 -1 1 4 145.8 1.4 1 3 4 31.9 1.2 -1 3 4 57.1 0.6 1 5 4 31.2 0.6 -1 5 4 18.3 0.9 1 7 4 9.8 2.4 -1 7 4 7.4 5.2 1 9 4 12.1 3.6 -1 9 4 13.4 1.3 1 11 4 57.8 0.7 -1 11 4 116.9 0.5 1 13 4 11.7 5.5 -1 13 4 26.2 3.5 1 15 4 48.3 1.2 -1 15 4 22.4 1.3 1 17 4 14.6 6.1 -1 17 4 22.3 1.3 1 19 4 10.0 2.4 -1 19 4 46.6 1.1 -1 21 4 4.8 5.8 2 0 4 182.3 0.7 -2 0 4 61.5 0.7 2 2 4 12.9 3.7 -2 2 4 8.6 1.9 2 4 4 14.2 2.0 -2 4 4 78.0 1.4 2 6 4 5.3 6.9 -2 6 4 11.9 1.2 2 8 4 15.4 1.0 -2 8 4 34.0 1.2 2 10 4 47.2 1.6 -2 10 4 52.1 0.8 2 12 4 57.3 1.6 -2 12 4 32.8 0.8 2 14 4 17.7 1.3 -2 14 4 23.8 2.0 2 16 4 46.6 0.9 -2 16 4 33.7 2.0 2 18 4 5.1 4.3 -2 18 4 18.4 5.4 2 20 4 17.8 1.7 -2 20 4 13.6 8.5 3 1 4 128.5 1.2 -3 1 4 31.0 0.7 3 3 4 39.0 1.8 -3 3 4 14.6 4.5 3 5 4 12.5 5.8 -3 5 4 16.8 1.3 3 7 4 34.2 1.0 -3 7 4 13.5 1.3 3 9 4 60.7 1.9 -3 9 4 7.8 3.5 3 11 4 147.6 2.2 -3 11 4 61.4 1.2 3 13 4 80.4 0.8 -3 13 4 20.1 1.4 3 15 4 15.6 4.6 -3 15 4 43.6 1.5 3 17 4 9.6 2.7 -3 17 4 16.8 1.8 3 19 4 33.9 1.6 -3 19 4 34.5 2.0 -3 21 4 24.4 1.1 4 0 4 36.3 1.1 -4 0 4 228.5 0.6 4 2 4 11.7 2.2 -4 2 4 8.7 4.8 4 4 4 11.3 1.7 -4 4 4 52.9 0.5 4 6 4 10.6 3.9 -4 6 4 8.4 3.2 4 8 4 39.6 1.0 -4 8 4 51.1 0.7 4 10 4 43.9 0.7 -4 10 4 56.3 0.6 4 12 4 17.6 1.5 -4 12 4 100.6 1.3 4 14 4 12.8 2.4 -4 14 4 9.3 3.1 4 16 4 17.8 1.8 -4 16 4 15.8 1.3 4 18 4 11.7 3.5 -4 18 4 15.3 2.1 -4 20 4 62.7 0.8 5 1 4 18.5 2.4 -5 1 4 11.0 2.7 5 3 4 22.7 1.0 -5 3 4 5.4 3.5 5 5 4 6.2 3.7 -5 5 4 19.1 1.6 5 7 4 17.0 3.0 -5 7 4 43.8 1.2 5 9 4 46.9 0.9 -5 9 4 48.4 0.7 5 11 4 6.3 4.6 -5 11 4 74.9 1.4 5 13 4 43.7 1.4 -5 13 4 10.0 2.2 5 15 4 62.3 0.8 -5 15 4 15.1 3.6 -5 17 4 19.1 2.2 -5 19 4 30.7 3.3 6 0 4 79.6 0.9 -6 0 4 97.4 0.7 6 2 4 1.4 4.0 -6 2 4 1.6 3.9 6 4 4 13.5 12.2 -6 4 4 47.9 0.7 6 6 4 7.1 7.9 -6 6 4 9.0 2.1 6 8 4 63.8 0.9 -6 8 4 30.2 0.8 6 10 4 37.5 0.9 -6 10 4 34.7 0.7 6 12 4 74.5 0.8 -6 12 4 14.0 1.4 6 14 4 12.1 2.9 -6 14 4 20.0 1.1 -6 16 4 57.2 0.9 -6 18 4 21.6 1.7 -6 20 4 4.6 7.0 7 1 4 56.3 1.3 -7 1 4 132.4 0.8 7 3 4 25.8 1.3 -7 3 4 70.1 1.6 7 5 4 11.7 5.9 -7 5 4 31.7 1.9 7 7 4 27.5 1.2 -7 7 4 22.5 1.1 7 9 4 27.0 1.2 -7 9 4 46.8 0.7 7 11 4 68.6 1.5 -7 11 4 117.2 0.9 7 13 4 19.7 1.4 -7 13 4 48.9 3.2 -7 15 4 8.4 9.6 -7 17 4 10.3 6.0 -7 19 4 40.0 1.0 8 0 4 41.0 1.2 -8 0 4 136.5 0.8 8 2 4 8.0 5.8 -8 2 4 14.6 1.3 8 4 4 19.0 3.4 -8 4 4 2.4 4.9 8 6 4 9.4 3.4 -8 6 4 19.8 2.5 8 8 4 23.7 2.3 -8 8 4 81.6 0.6 8 10 4 22.9 1.8 -8 10 4 44.8 0.8 -8 12 4 119.6 0.7 -8 14 4 25.8 1.2 -8 16 4 22.4 1.3 -8 18 4 11.0 8.1 9 1 4 33.6 1.9 -9 1 4 26.9 0.9 9 3 4 3.4 6.4 -9 3 4 20.5 2.1 9 5 4 19.8 4.2 -9 5 4 14.4 3.6 -9 7 4 21.0 1.2 -9 9 4 31.9 1.5 -9 11 4 23.7 1.9 -9 13 4 22.2 1.4 -9 15 4 58.5 1.2 -10 0 4 72.0 0.9 -10 2 4 18.0 4.1 -10 4 4 14.0 2.8 -10 6 4 11.4 2.8 -10 8 4 9.7 3.9 -10 10 4 48.8 1.1 -10 12 4 23.3 2.0 -10 14 4 18.7 2.5 -11 1 4 56.4 1.9 -11 3 4 18.6 2.4 -11 5 4 16.1 1.8 -11 7 4 33.9 1.3 -11 9 4 45.3 1.8 -11 11 4 99.7 1.1 -12 0 4 63.6 1.1 -12 2 4 12.1 5.9 -12 4 4 25.9 1.2 -12 6 4 0.8 5.3 -12 8 4 23.3 1.4 -13 1 4 4.6 5.2 -13 3 4 12.5 4.9 0 0 5 6.7 2.6 0 2 5 61.9 1.2 0 4 5 24.4 2.2 0 6 5 102.2 0.6 0 8 5 10.1 6.2 0 10 5 13.4 2.3 0 12 5 9.6 3.4 0 14 5 77.8 1.1 0 16 5 55.1 1.0 0 18 5 49.3 0.8 1 1 5 4.8 3.9 -1 1 5 14.4 1.3 1 3 5 14.7 1.5 -1 3 5 16.1 1.7 1 5 5 81.6 1.5 -1 5 5 31.3 1.3 1 7 5 31.6 1.1 -1 7 5 15.3 2.0 1 9 5 7.5 3.7 -1 9 5 39.4 0.7 1 11 5 14.5 1.4 -1 11 5 21.4 2.3 1 13 5 26.1 1.3 -1 13 5 15.0 1.9 1 15 5 7.8 8.4 -1 15 5 32.9 0.9 1 17 5 54.0 1.0 -1 17 5 17.6 3.5 2 0 5 7.6 2.6 -2 0 5 0.0 4.7 2 2 5 31.7 2.1 -2 2 5 14.8 4.6 2 4 5 16.5 1.3 -2 4 5 19.8 0.9 2 6 5 18.6 2.5 -2 6 5 22.8 1.2 2 8 5 0.0 3.1 -2 8 5 13.2 8.5 2 10 5 50.9 1.5 -2 10 5 42.2 1.0 2 12 5 12.2 7.4 -2 12 5 9.1 4.3 2 14 5 15.7 1.4 -2 14 5 16.2 4.8 2 16 5 36.8 3.2 -2 16 5 41.3 0.8 -2 18 5 16.4 2.3 3 1 5 7.4 4.0 -3 1 5 24.3 2.0 3 3 5 33.3 0.9 -3 3 5 74.6 0.6 3 5 5 93.2 1.7 -3 5 5 132.4 1.0 3 7 5 55.7 1.1 -3 7 5 77.8 1.0 3 9 5 8.0 7.8 -3 9 5 31.3 0.8 3 11 5 3.4 6.3 -3 11 5 12.5 1.5 3 13 5 30.5 1.7 -3 13 5 47.4 2.1 3 15 5 16.6 3.1 -3 15 5 37.7 2.3 -3 17 5 94.9 3.4 4 0 5 11.9 2.9 -4 0 5 6.3 5.0 4 2 5 40.8 1.1 -4 2 5 12.7 3.0 4 4 5 23.5 1.7 -4 4 5 14.6 1.7 4 6 5 159.4 1.2 -4 6 5 152.4 0.6 4 8 5 14.6 9.7 -4 8 5 8.2 5.1 4 10 5 15.7 7.3 -4 10 5 9.6 5.1 4 12 5 9.2 2.6 -4 12 5 9.4 7.6 4 14 5 37.7 1.5 -4 14 5 18.6 1.7 -4 16 5 43.3 1.9 -4 18 5 54.6 2.0 5 1 5 12.4 2.7 -5 1 5 13.0 2.4 5 3 5 12.9 2.9 -5 3 5 9.7 2.4 5 5 5 46.0 2.5 -5 5 5 42.5 0.7 5 7 5 21.8 2.3 -5 7 5 8.8 2.3 5 9 5 24.4 1.2 -5 9 5 40.6 1.2 5 11 5 21.6 2.2 -5 11 5 14.8 1.9 -5 13 5 5.0 4.0 -5 15 5 17.9 2.5 -5 17 5 20.8 2.7 6 0 5 16.1 2.8 -6 0 5 17.7 1.5 6 2 5 1.1 4.3 -6 2 5 28.5 1.9 6 4 5 26.9 1.7 -6 4 5 31.8 1.2 6 6 5 21.2 3.0 -6 6 5 109.6 1.0 6 8 5 11.9 3.7 -6 8 5 18.0 1.6 6 10 5 21.3 1.7 -6 10 5 1.2 4.5 -6 12 5 3.2 6.1 -6 14 5 46.0 2.4 -6 16 5 54.8 1.9 7 1 5 8.9 3.9 -7 1 5 6.5 6.4 7 3 5 21.7 1.3 -7 3 5 42.8 0.7 7 5 5 83.3 1.3 -7 5 5 126.6 1.8 -7 7 5 73.7 0.9 -7 9 5 16.3 2.5 -7 11 5 18.7 14.5 -7 13 5 21.5 1.2 -7 15 5 8.9 4.9 -8 0 5 19.5 2.0 -8 2 5 24.2 1.0 -8 4 5 29.5 0.9 -8 6 5 10.0 4.1 -8 8 5 14.8 13.8 -8 10 5 52.1 0.9 -8 12 5 15.0 4.3 -8 14 5 12.8 2.9 -9 1 5 11.9 4.9 -9 3 5 3.7 5.5 -9 5 5 20.8 1.1 -9 7 5 14.4 1.9 -9 9 5 35.0 1.2 -9 11 5 12.5 2.2 -9 13 5 20.8 1.5 -10 0 5 11.4 2.5 -10 2 5 21.0 1.2 -10 4 5 21.0 2.5 -10 6 5 128.6 1.0 -10 8 5 5.1 8.3 -10 10 5 4.9 5.8 -10 12 5 9.1 3.9 -11 1 5 9.0 6.6 -11 3 5 26.1 1.8 -11 5 5 52.4 0.8 -11 7 5 14.6 6.3 -11 9 5 0.0 3.8 -12 0 5 10.7 3.5 -12 2 5 10.9 10.2 -12 4 5 20.5 14.0 0 0 6 37.6 1.1 0 2 6 2.8 5.3 0 4 6 28.0 1.9 0 6 6 1.5 4.7 0 8 6 38.3 0.8 0 10 6 30.9 1.2 0 12 6 48.4 1.4 0 14 6 14.1 3.5 1 1 6 87.4 0.9 -1 1 6 33.1 1.5 1 3 6 35.6 0.8 -1 3 6 3.0 5.2 1 5 6 6.0 4.8 -1 5 6 8.9 9.5 1 7 6 21.9 2.3 -1 7 6 13.7 2.6 1 9 6 27.4 2.3 -1 9 6 24.2 3.1 1 11 6 91.6 1.1 -1 11 6 19.4 1.3 1 13 6 30.3 1.1 -1 13 6 19.2 1.8 2 0 6 32.9 1.4 -2 0 6 166.7 0.8 2 2 6 8.9 5.5 -2 2 6 9.4 2.6 2 4 6 8.3 4.0 -2 4 6 12.4 2.9 2 6 6 2.8 5.2 -2 6 6 6.5 5.5 2 8 6 14.3 1.9 -2 8 6 37.9 0.8 2 10 6 34.4 1.4 -2 10 6 33.5 1.8 -2 12 6 115.9 0.7 -2 14 6 12.1 1.9 3 1 6 18.1 1.5 -3 1 6 86.9 0.7 3 3 6 38.5 0.9 -3 3 6 20.7 1.2 3 5 6 31.2 1.5 -3 5 6 16.4 1.8 3 7 6 14.9 4.2 -3 7 6 23.9 1.9 3 9 6 9.2 8.1 -3 9 6 43.9 3.3 -3 11 6 111.7 0.8 -3 13 6 62.2 1.5 -3 15 6 10.8 5.3 4 0 6 112.4 1.0 -4 0 6 44.9 1.0 4 2 6 9.4 3.8 -4 2 6 13.6 1.6 4 4 6 19.2 3.2 -4 4 6 8.7 7.7 4 6 6 10.3 2.7 -4 6 6 6.2 6.6 -4 8 6 22.6 1.1 -4 10 6 42.4 0.8 -4 12 6 27.2 1.2 -4 14 6 18.2 1.4 5 1 6 69.5 1.0 -5 1 6 37.0 0.9 -5 3 6 19.0 1.6 -5 5 6 24.1 3.5 -5 7 6 7.7 4.2 -5 9 6 3.2 5.9 -5 11 6 62.3 0.7 -5 13 6 16.8 3.5 -6 0 6 108.6 0.9 -6 2 6 12.8 12.0 -6 4 6 8.7 8.7 -6 6 6 13.3 3.1 -6 8 6 65.7 0.7 -6 10 6 44.5 1.6 -6 12 6 85.1 1.5 -7 1 6 29.6 1.1 -7 3 6 14.3 5.6 -7 5 6 9.6 3.6 -7 7 6 5.2 4.0 -7 9 6 16.9 2.2 -7 11 6 28.8 1.4 -8 0 6 7.0 6.3 -8 2 6 7.6 3.6 -8 4 6 59.2 0.8 -8 6 6 13.3 7.5 -8 8 6 7.5 5.2 -8 10 6 24.0 1.7 -9 1 6 62.8 0.7 -9 3 6 34.3 0.9 -9 5 6 14.6 6.2 -9 7 6 31.5 2.2 -9 9 6 44.3 2.2 -10 0 6 130.9 1.0 -10 2 6 12.8 13.5 -10 4 6 37.5 1.2 -10 6 6 13.9 7.2 0 0 7 6.5 6.2 0 2 7 24.4 1.2 0 4 7 16.1 2.0 1 1 7 11.7 3.4 -1 1 7 4.7 7.9 -1 3 7 18.0 2.3 -1 5 7 71.1 1.0 -1 7 7 46.4 0.9 -2 0 7 11.6 3.4 -2 2 7 39.8 1.2 -2 4 7 23.8 2.1 -2 6 7 102.6 1.0 -2 8 7 10.4 3.0 -3 1 7 13.5 1.8 -3 3 7 18.5 3.6 -3 5 7 24.5 1.4 -3 7 7 12.2 7.6 -4 0 7 0.0 6.1 -4 2 7 2.3 6.2 -4 4 7 19.4 1.6 -4 6 7 7.8 7.5 -4 8 7 0.0 3.7 -5 1 7 14.9 2.3 -5 3 7 36.2 1.9 -5 5 7 85.4 0.9 -5 7 7 42.5 0.9 -6 0 7 0.0 6.5 -6 2 7 10.1 2.6 -6 4 7 9.7 9.9 -6 6 7 69.6 0.8 -7 1 7 3.5 6.8 -7 3 7 9.2 3.1 -7 5 7 20.3 1.9 -8 0 7 6.4 5.6 #==END data_820994_1146 _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze Geologiche, University RomaTre, Rome, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zanetti A.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Hawthorne F.C.' 'Dep. Geological Sciences, University of Manitoba, Winnipeg, Canada' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_common ? _chemical_name_mineral ; MANGANO-MANGANI-UNGARETTIITE ; _chemical_compound_source ; Hoskins mine, Grenfell, Forbes Co, New South Wales, Australia ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.07 K0.47 Mg0.42 Mn4.58 Na2.34 O24 Si8' _chemical_formula_weight 945.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0817 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg2+' 'Mg2+' 0.0490 0.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn3+' 'Mn3+' 0.3370 0.7290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn2+' 'Mn2+' 0.3370 0.7290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_H-M_alt 'C 2/m' _space_group_name_Hall '-C 2y' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 9.874(5) _cell_length_b 17.976(13) _cell_length_c 5.298(3) _cell_angle_alpha 90 _cell_angle_beta 105.09(4) _cell_angle_gamma 90 _cell_volume 907.9(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 60 _cell_measurement_theta_min 2 _cell_measurement_theta_max 35 _exptl_crystal_description 'prism' _exptl_crystal_colour 'red orange' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.459 _exptl_crystal_F_000 919.35 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.050 _exptl_absorpt_coefficient_mu 3.971 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.842 _exptl_absorpt_correction_T_max 0.957 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _exptl_absorpt_special_details ? _diffrn_radiation_probe 'x-ray' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_measurement_device_type 'PHILIPS PW1100' _diffrn_measurement_method 'omega scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 2670 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.266 _diffrn_reflns_theta_max 30.045 _diffrn_reflns_theta_full 25.241 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 1.000 _reflns_number_total 1376 _reflns_number_gt 969 _reflns_threshold_expression 'I > 3\s(I)' _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of I > 3sigma(I) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_extinction_method none _refine_ls_number_reflns 969 _refine_ls_number_parameters 121 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0265 _refine_ls_wR_factor_ref 0.0480 _refine_ls_wR_factor_gt 0.0265 _refine_ls_restrained_S_all 1.37 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1191(3) 0.08402(13) 0.2081(5) 0.0077(7) Uani 0.2(2) 1 d . . P . . O1B O2- 0.1191(3) 0.08402(13) 0.2081(5) 0.0077(7) Uani 0.8(2) 1 d . . P . . O2A O 0.1170(2) 0.16034(13) 0.7109(5) 0.0076(7) Uani 0.0(2) 1 d . . P . . O2B O2- 0.1170(2) 0.16034(13) 0.7109(5) 0.0076(7) Uani 1.0(2) 1 d . . P . . O3A O 0.0929(4) 0.0000 0.7157(7) 0.0079(9) Uani 0.9(2) 2 d S T P . . O3B O2- 0.0929(4) 0.0000 0.7157(7) 0.0079(9) Uani 0.1(2) 2 d S T P . . O4A O 0.3503(3) 0.24905(14) 0.7926(5) 0.0109(7) Uani 0.2(2) 1 d . . P . . O4B O2- 0.3503(3) 0.24905(14) 0.7926(5) 0.0109(7) Uani 0.8(2) 1 d . . P . . O5A O 0.3507(3) 0.12659(14) 0.0728(5) 0.0092(7) Uani 0.2(2) 1 d . . P . . O5B O2- 0.3507(3) 0.12659(14) 0.0728(5) 0.0092(7) Uani 0.8(2) 1 d . . P . . O6A O 0.3486(3) 0.11897(14) 0.5774(5) 0.0096(7) Uani 0.3(2) 1 d . . P . . O6B O2- 0.3486(3) 0.11897(14) 0.5774(5) 0.0096(7) Uani 0.7(2) 1 d . . P . . O7A O 0.3489(4) 0.0000 0.2949(7) 0.0116(10) Uani 0.01(14) 2 d S T P . . O7B O2- 0.3489(4) 0.0000 0.2949(7) 0.0116(10) Uani 0.99(14) 2 d S T P . . T1A Si 0.28762(10) 0.08448(5) 0.2871(2) 0.0053(2) Uani 0.8(2) 1 d . . P . . T1B Si4+ 0.28762(10) 0.08448(5) 0.2871(2) 0.0053(2) Uani 0.2(2) 1 d . . P . . T2A Si 0.28713(10) 0.16857(5) 0.7882(2) 0.0054(2) Uani 0.65(14) 1 d . . P . . T2B Si4+ 0.28713(10) 0.16857(5) 0.7882(2) 0.0054(2) Uani 0.35(14) 1 d . . P . . M1A Mn3+ 0.0000 0.08177(4) 0.5000 0.0065(2) Uani 1.000 2 d S T P . . M1B Mg2+ 0.0000 0.08177(4) 0.5000 0.0065(2) Uani 0.000 2 d S T P . . M2A Mg2+ 0.0000 0.18267(5) 0.0000 0.0072(2) Uani 0.208(7) 2 d S T P . . M2B Mn2+ 0.0000 0.18267(5) 0.0000 0.0072(2) Uani 0.792(7) 2 d S T P . . M3A Mn3+ 0.0000 0.0000 0.0000 0.0097(3) Uani 1.000 4 d S T P . . M3B Mg2+ 0.0000 0.0000 0.0000 0.0097(3) Uani 0.000 4 d S T P . . M4A Na+ 0.0000 0.27356(12) 0.5000 0.0179(7) Uani 0.963(7) 2 d S T P . . M4B Ca2+ 0.0000 0.27356(12) 0.5000 0.0179(7) Uani 0.037(7) 2 d S T P . . AM K+ 0.0367(8) 0.5000 0.073(2) 0.048(3) Uani 0.233(4) 2 d S T P . . A2 Na+ 0.0000 0.4968(4) 0.0000 0.067(6) Uani 0.207(7) 2 d S T P . . loop_ _atom_site_aniso_label _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 O1A 0.0062(12) 0.0113(11) 0.0062(11) -0.0004(9) 0.0026(9) 0.0000(8) O1B 0.0062(12) 0.0113(11) 0.0062(11) -0.0004(9) 0.0026(9) 0.0000(8) O2A 0.0068(11) 0.0095(10) 0.0060(11) 0.0001(9) 0.0008(9) 0.0024(8) O2B 0.0068(11) 0.0095(10) 0.0060(11) 0.0001(9) 0.0008(9) 0.0024(8) O3A 0.008(2) 0.0065(13) 0.008(2) 0.0000 0.0000(12) 0.0000 O3B 0.008(2) 0.0065(13) 0.008(2) 0.0000 0.0000(12) 0.0000 O4A 0.0129(12) 0.0088(10) 0.0119(13) -0.0034(9) 0.0047(10) 0.0000(8) O4B 0.0129(12) 0.0088(10) 0.0119(13) -0.0034(9) 0.0047(10) 0.0000(8) O5A 0.0066(10) 0.0154(11) 0.0057(10) -0.0003(9) 0.0016(8) 0.0034(8) O5B 0.0066(10) 0.0154(11) 0.0057(10) -0.0003(9) 0.0016(8) 0.0034(8) O6A 0.0092(11) 0.0141(11) 0.0054(10) 0.0003(9) 0.0016(8) -0.0027(8) O6B 0.0092(11) 0.0141(11) 0.0054(10) 0.0003(9) 0.0016(8) -0.0027(8) O7A 0.014(2) 0.005(2) 0.015(2) 0.0000 0.003(2) 0.0000 O7B 0.014(2) 0.005(2) 0.015(2) 0.0000 0.003(2) 0.0000 T1A 0.0050(4) 0.0064(3) 0.0045(4) -0.0010(3) 0.0011(3) -0.0003(3) T1B 0.0050(4) 0.0064(3) 0.0045(4) -0.0010(3) 0.0011(3) -0.0003(3) T2A 0.0062(4) 0.0067(3) 0.0035(4) -0.0015(3) 0.0018(3) 0.0002(3) T2B 0.0062(4) 0.0067(3) 0.0035(4) -0.0015(3) 0.0018(3) 0.0002(3) M1A 0.0080(3) 0.0072(3) 0.0044(3) 0.0000 0.0014(3) 0.0000 M1B 0.0080(3) 0.0072(3) 0.0044(3) 0.0000 0.0014(3) 0.0000 M2A 0.0070(4) 0.0087(3) 0.0061(4) 0.0000 0.0022(3) 0.0000 M2B 0.0070(4) 0.0087(3) 0.0061(4) 0.0000 0.0022(3) 0.0000 M3A 0.0108(5) 0.0105(5) 0.0082(5) 0.0000 0.0029(4) 0.0000 M3B 0.0108(5) 0.0105(5) 0.0082(5) 0.0000 0.0029(4) 0.0000 M4A 0.0245(12) 0.0113(8) 0.0235(12) 0.0000 0.0163(10) 0.0000 M4B 0.0245(12) 0.0113(8) 0.0235(12) 0.0000 0.0163(10) 0.0000 AM 0.052(6) 0.0411(3) 0.068(6) 0.0000 0.044(5) 0.0000 A2 0.061(8) 0.053(7) 0.123(13) 0.0000 0.086(9) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.607(3) . ? T1A O5A 1.618(3) . ? T1A O6A 1.622(3) . ? T1A O7A 1.631(2) . ? T2A O4A 1.573(3) . ? T2A O2A 1.629(3) . ? T2A O5A 1.656(3) 1_556 ? T2A O6A 1.662(3) . ? M1A O3A 1.940(3) 5_556 ? M1A O3A 1.940(3) . ? M1A O2A 1.976(3) . ? M1A O2A 1.976(3) 6_556 ? M1A O1A 2.174(3) 6_556 ? M1A O1A 2.174(3) . ? M2A O4A 2.013(3) 7_556 ? M2A O4A 2.013(3) 4_454 ? M2A O2A 2.183(3) 1_554 ? M2A O2A 2.183(3) 6_556 ? M2A O1A 2.251(3) 6 ? M2A O1A 2.251(3) . ? M3A O3A 1.957(4) 5_556 ? M3A O3A 1.957(4) 1_554 ? M3A O1A 2.050(3) . ? M3A O1A 2.050(3) 5 ? M3A O1A 2.050(3) 2 ? M3A O1A 2.050(3) 6 ? M4A O4A 2.438(3) 7_556 ? M4A O4A 2.438(3) 4_455 ? M4A O2A 2.460(3) . ? M4A O2A 2.460(3) 6_556 ? M4A O6A 2.541(3) 7_556 ? M4A O6A 2.541(3) 4_455 ? M4A O5A 2.963(3) 7_556 ? M4A O5A 2.963(3) 4_455 ? AM O7A 2.439(9) 3_455 ? AM O7A 2.496(9) 7 ? AM O5A 2.732(5) 7 ? AM O5A 2.732(5) 8 ? AM O6A 2.862(8) 8_556 ? AM O6A 2.862(8) 7_556 ? AM O5A 2.924(7) 4_455 ? AM O5A 2.924(7) 3_455 ? AM O7A 3.243(11) 7_556 ? A2 O7A 2.426(4) 7 ? A2 O7A 2.426(4) 3_455 ? A2 O5A 2.75(6) 4_455 ? A2 O5A 2.75(6) 7 ? A2 O6A 3.14(5) 4_454 ? A2 O6A 3.14(5) 7_556 ? 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 O1A T1A O5A 112.41(14) . . ? O1A T1A O6A 110.63(14) . . ? O5A T1A O6A 111.79(14) . . ? O1A T1A O7A 110.7(2) . . ? O5A T1A O7A 104.2(2) . . ? O6A T1A O7A 106.8(2) . . ? O4A T2A O2A 117.80(14) . . ? O4A T2A O5A 110.53(14) . 1_556 ? O2A T2A O5A 108.02(13) . 1_556 ? O4A T2A O6A 106.88(14) . . ? O2A T2A O6A 108.36(14) . . ? O5A T2A O6A 104.42(14) 1_556 . ? O3A M1A O3A 81.5(2) 5_556 . ? O3A M1A O2A 172.69(12) 5_556 . ? O3A M1A O2A 95.24(12) . . ? O3A M1A O2A 95.24(12) 5_556 6_556 ? O3A M1A O2A 172.69(12) . 6_556 ? O2A M1A O2A 88.8(2) . 6_556 ? O3A M1A O1A 99.96(13) 5_556 6_556 ? O3A M1A O1A 81.68(13) . 6_556 ? O2A M1A O1A 85.94(10) . 6_556 ? O2A M1A O1A 92.53(10) 6_556 6_556 ? O3A M1A O1A 81.68(13) 5_556 . ? O3A M1A O1A 99.96(13) . . ? O2A M1A O1A 92.53(10) . . ? O2A M1A O1A 85.94(10) 6_556 . ? O1A M1A O1A 177.86(13) 6_556 . ? O4A M2A O4A 104.9(2) 7_556 4_454 ? O4A M2A O2A 92.74(10) 7_556 1_554 ? O4A M2A O2A 100.16(11) 4_454 1_554 ? O4A M2A O2A 100.16(11) 7_556 6_556 ? O4A M2A O2A 92.74(10) 4_454 6_556 ? O2A M2A O2A 158.81(13) 1_554 6_556 ? O4A M2A O1A 164.42(10) 7_556 6 ? O4A M2A O1A 89.84(11) 4_454 6 ? O2A M2A O1A 79.39(9) 1_554 6 ? O2A M2A O1A 83.94(10) 6_556 6 ? O4A M2A O1A 89.84(11) 7_556 . ? O4A M2A O1A 164.42(10) 4_454 . ? O2A M2A O1A 83.94(10) 1_554 . ? O2A M2A O1A 79.39(9) 6_556 . ? O1A M2A O1A 76.06(14) 6 . ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 84.51(10) 5_556 . ? O3A M3A O1A 95.49(10) 1_554 . ? O3A M3A O1A 95.49(10) 5_556 5 ? O3A M3A O1A 84.51(10) 1_554 5 ? O1A M3A O1A 180.0 . 5 ? O3A M3A O1A 84.51(10) 5_556 2 ? O3A M3A O1A 95.49(10) 1_554 2 ? O1A M3A O1A 94.88(14) . 2 ? O1A M3A O1A 85.12(14) 5 2 ? O3A M3A O1A 95.49(10) 5_556 6 ? O3A M3A O1A 84.51(10) 1_554 6 ? O1A M3A O1A 85.12(14) . 6 ? O1A M3A O1A 94.88(14) 5 6 ? O1A M3A O1A 180.0 2 6 ? O4A M4A O4A 160.8(2) 7_556 4_455 ? O4A M4A O2A 81.96(10) 7_556 . ? O4A M4A O2A 82.18(10) 4_455 . ? O4A M4A O2A 82.18(10) 7_556 6_556 ? O4A M4A O2A 81.96(10) 4_455 6_556 ? O2A M4A O2A 68.36(13) . 6_556 ? O4A M4A O6A 62.90(9) 7_556 7_556 ? O4A M4A O6A 135.15(11) 4_455 7_556 ? O2A M4A O6A 118.41(9) . 7_556 ? O2A M4A O6A 141.45(8) 6_556 7_556 ? O4A M4A O6A 135.15(11) 7_556 4_455 ? O4A M4A O6A 62.90(9) 4_455 4_455 ? O2A M4A O6A 141.45(8) . 4_455 ? O2A M4A O6A 118.41(9) 6_556 4_455 ? O6A M4A O6A 81.02(13) 7_556 4_455 ? O4A M4A O5A 108.86(9) 7_556 7_556 ? O4A M4A O5A 83.03(9) 4_455 7_556 ? O2A M4A O5A 94.17(9) . 7_556 ? O2A M4A O5A 158.33(9) 6_556 7_556 ? O6A M4A O5A 57.74(9) 7_556 7_556 ? O6A M4A O5A 67.22(9) 4_455 7_556 ? O4A M4A O5A 83.03(9) 7_556 4_455 ? O4A M4A O5A 108.86(9) 4_455 4_455 ? O2A M4A O5A 158.33(9) . 4_455 ? O2A M4A O5A 94.17(9) 6_556 4_455 ? O6A M4A O5A 67.22(9) 7_556 4_455 ? O6A M4A O5A 57.74(9) 4_455 4_455 ? O5A M4A O5A 105.44(13) 7_556 4_455 ? O7A AM O7A 158.7 3_455 7 ? O7A AM O5A 123.6(2) 3_455 7 ? O7A AM O5A 58.5(2) 7 7 ? O7A AM O5A 123.6(2) 3_455 8 ? O7A AM O5A 58.5(2) 7 8 ? O5A AM O5A 112.8(3) 7 8 ? O7A AM O6A 84.9(2) 3_455 8_556 ? O7A AM O6A 108.8(3) 7 8_556 ? O5A AM O6A 133.1(4) 7 8_556 ? O5A AM O6A 55.87(12) 8 8_556 ? O7A AM O6A 84.9(2) 3_455 7_556 ? O7A AM O6A 108.8(3) 7 7_556 ? O5A AM O6A 55.87(12) 7 7_556 ? O5A AM O6A 133.1(4) 8 7_556 ? O6A AM O6A 96.7(4) 8_556 7_556 ? O7A AM O5A 56.3(2) 3_455 4_455 ? O7A AM O5A 114.3(3) 7 4_455 ? O5A AM O5A 69.70(12) 7 4_455 ? O5A AM O5A 161.8(4) 8 4_455 ? O6A AM O5A 136.5(3) 8_556 4_455 ? O6A AM O5A 64.03(11) 7_556 4_455 ? O7A AM O5A 56.3(2) 3_455 3_455 ? O7A AM O5A 114.3(3) 7 3_455 ? O5A AM O5A 161.8(4) 7 3_455 ? O5A AM O5A 69.70(12) 8 3_455 ? O6A AM O5A 64.03(11) 8_556 3_455 ? O6A AM O5A 136.5(3) 7_556 3_455 ? O5A AM O5A 102.2(3) 4_455 3_455 ? O7A AM O7A 66.9(3) 3_455 7_556 ? O7A AM O7A 134.4(4) 7 7_556 ? O5A AM O7A 103.5(3) 7 7_556 ? O5A AM O7A 103.5(3) 8 7_556 ? O6A AM O7A 50.2(2) 8_556 7_556 ? O6A AM O7A 50.2(2) 7_556 7_556 ? O5A AM O7A 92.9(2) 4_455 7_556 ? O5A AM O7A 92.9(2) 3_455 7_556 ? O7A A2 O7A 177(4) 7 3_455 ? O7A A2 O5A 123.5(2) 7 4_455 ? O7A A2 O5A 59.1(9) 3_455 4_455 ? O7A A2 O5A 59.1(9) 7 7 ? O7A A2 O5A 123.5(2) 3_455 7 ? O5A A2 O5A 72(2) 4_455 7 ? O7A A2 O6A 79.3(10) 7 4_454 ? O7A A2 O6A 102.5(14) 3_455 4_454 ? O5A A2 O6A 52.4(10) 4_455 4_454 ? O5A A2 O6A 62.4(13) 7 4_454 ? O7A A2 O6A 102.5(14) 7 7_556 ? O7A A2 O6A 79.3(10) 3_455 7_556 ? O5A A2 O6A 62.4(13) 4_455 7_556 ? O5A A2 O6A 52.4(10) 7 7_556 ? O6A A2 O6A 97(2) 4_454 7_556 ? T1A O5A T2A 136.7(2) . 1_554 ? T1A O6A T2A 137.1(2) . . ? T1A O7A T1A 137.2(3) . 2 ? O5A O6A O5A 174.0(2) 1_556 . ? O6A O7A O6A 110.0(2) . 2 ? _refine_diff_density_max 0.589 _refine_diff_density_min -1.391 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma 0 2 0 26.0 0.4 0 4 0 125.3 0.4 0 6 0 6.2 4.6 0 8 0 25.0 0.8 0 10 0 113.9 0.6 0 12 0 306.2 0.7 0 14 0 26.2 1.2 0 16 0 29.7 1.3 0 18 0 5.4 5.7 0 20 0 73.9 1.1 0 22 0 70.7 1.3 0 24 0 135.5 1.2 1 1 0 128.3 0.2 1 3 0 11.8 1.4 1 5 0 29.1 0.6 1 7 0 59.7 0.7 1 9 0 104.0 0.5 1 11 0 180.0 0.9 1 13 0 52.3 2.1 1 15 0 31.0 1.2 1 17 0 20.6 1.5 1 19 0 35.0 1.2 1 21 0 33.2 2.1 1 23 0 25.4 2.5 1 25 0 23.2 2.5 2 0 0 56.7 0.4 2 2 0 38.5 0.9 2 4 0 138.0 0.5 2 6 0 31.4 0.6 2 8 0 15.9 1.7 2 10 0 88.6 0.5 2 12 0 13.1 5.3 2 14 0 53.4 0.9 2 16 0 59.9 0.8 2 18 0 9.0 3.2 2 20 0 10.1 10.6 2 22 0 58.7 1.8 2 24 0 45.3 1.6 3 1 0 257.0 0.7 3 3 0 108.4 0.5 3 5 0 59.4 0.8 3 7 0 18.2 0.8 3 9 0 12.3 2.2 3 11 0 167.2 1.0 3 13 0 10.3 2.9 3 15 0 33.0 1.1 3 17 0 36.5 1.1 3 19 0 69.2 2.9 3 21 0 10.2 3.0 3 23 0 82.6 0.8 4 0 0 76.9 0.6 4 2 0 8.2 1.5 4 4 0 38.2 1.0 4 6 0 17.2 1.7 4 8 0 167.4 2.8 4 10 0 89.8 0.5 4 12 0 118.9 0.9 4 14 0 13.0 5.4 4 16 0 24.5 1.4 4 18 0 13.0 1.8 4 20 0 60.8 1.5 4 22 0 77.1 0.9 4 24 0 6.6 7.1 5 1 0 58.5 1.0 5 3 0 63.7 1.1 5 5 0 25.0 1.5 5 7 0 11.5 3.5 5 9 0 25.6 0.9 5 11 0 21.7 3.0 5 13 0 78.5 1.4 5 15 0 85.8 1.8 5 17 0 21.4 4.1 5 19 0 34.4 1.1 5 21 0 49.3 2.2 5 23 0 20.3 1.9 6 0 0 218.2 0.7 6 2 0 19.0 1.1 6 4 0 6.4 4.5 6 6 0 27.2 2.2 6 8 0 31.5 0.8 6 10 0 52.2 1.1 6 12 0 40.0 1.1 6 14 0 10.6 4.0 6 16 0 69.2 0.9 6 18 0 21.4 2.3 6 20 0 26.9 2.1 6 22 0 37.2 4.2 7 1 0 134.1 1.1 7 3 0 72.6 0.8 7 5 0 2.6 5.9 7 7 0 84.4 1.4 7 9 0 128.1 2.4 7 11 0 198.3 2.2 7 13 0 93.4 2.8 7 15 0 44.9 2.3 7 17 0 40.4 1.1 7 19 0 56.3 1.8 7 21 0 0.0 3.6 8 0 0 160.7 0.8 8 2 0 11.8 6.5 8 4 0 4.8 3.7 8 6 0 7.3 3.1 8 8 0 16.9 3.5 8 10 0 44.9 2.0 8 12 0 65.3 1.9 8 14 0 12.4 1.9 8 16 0 27.2 2.5 8 18 0 16.7 2.4 8 20 0 19.1 5.7 9 1 0 63.4 1.1 9 3 0 13.2 6.3 9 5 0 0.7 4.8 9 7 0 25.8 1.1 9 9 0 26.6 1.2 9 11 0 45.2 1.0 9 13 0 11.6 2.4 9 15 0 60.8 1.2 9 17 0 22.0 2.2 10 0 0 133.0 0.9 10 2 0 19.3 2.0 10 4 0 17.0 1.5 10 6 0 15.5 1.6 10 8 0 104.9 1.0 10 10 0 50.2 1.1 10 12 0 128.4 4.1 10 14 0 24.6 3.1 10 16 0 36.9 1.9 11 1 0 102.7 0.9 11 3 0 28.7 1.9 11 5 0 9.1 2.8 11 7 0 14.4 5.7 11 9 0 8.3 3.8 11 11 0 96.8 3.2 11 13 0 28.7 1.8 12 0 0 0.0 6.5 12 2 0 12.7 3.4 12 4 0 46.9 2.1 12 6 0 3.6 7.6 12 8 0 29.8 2.9 12 10 0 37.9 2.2 13 1 0 17.0 2.5 13 3 0 18.1 2.7 13 5 0 25.0 3.4 0 0 1 17.8 0.7 0 2 1 50.5 0.3 0 4 1 60.7 0.8 0 6 1 216.9 2.3 0 8 1 10.7 1.5 0 10 1 14.8 2.6 0 12 1 7.0 4.2 0 14 1 65.2 1.6 0 16 1 98.3 0.7 0 18 1 37.8 1.7 0 20 1 29.1 1.3 0 22 1 24.9 1.3 0 24 1 21.9 3.3 1 1 1 66.9 0.6 -1 1 1 43.0 0.6 1 3 1 185.7 0.4 -1 3 1 78.8 1.7 1 5 1 307.0 1.6 -1 5 1 18.4 0.8 1 7 1 153.7 0.5 -1 7 1 112.8 0.9 1 9 1 65.9 1.5 -1 9 1 127.6 1.2 1 11 1 24.2 1.9 -1 11 1 44.9 0.6 1 13 1 78.5 2.5 -1 13 1 18.3 1.0 1 15 1 69.2 1.0 -1 15 1 53.9 2.1 1 17 1 168.5 1.5 -1 17 1 12.2 1.9 1 19 1 74.5 2.5 -1 19 1 51.7 1.8 1 21 1 18.9 2.5 -1 21 1 88.9 0.8 1 23 1 23.4 1.5 -1 23 1 18.9 2.4 -1 25 1 26.2 4.0 2 0 1 6.1 2.6 -2 0 1 10.5 1.0 2 2 1 109.4 1.4 -2 2 1 67.7 1.1 2 4 1 36.3 1.0 -2 4 1 62.1 1.6 2 6 1 266.4 0.6 -2 6 1 58.2 1.1 2 8 1 22.4 0.7 -2 8 1 8.4 2.2 2 10 1 98.0 0.7 -2 10 1 28.6 1.1 2 12 1 6.9 6.2 -2 12 1 4.9 5.0 2 14 1 19.8 1.2 -2 14 1 105.5 0.7 2 16 1 69.1 1.1 -2 16 1 95.6 0.6 2 18 1 36.5 1.5 -2 18 1 17.1 2.7 2 20 1 51.6 1.7 -2 20 1 27.8 1.2 2 22 1 54.0 2.0 -2 22 1 12.1 10.6 2 24 1 22.8 1.6 -2 24 1 24.5 2.4 3 1 1 7.4 1.7 -3 1 1 67.3 0.6 3 3 1 46.0 0.5 -3 3 1 147.7 1.0 3 5 1 161.1 0.9 -3 5 1 222.4 2.2 3 7 1 62.8 0.7 -3 7 1 81.0 1.0 3 9 1 34.5 1.1 -3 9 1 58.1 1.0 3 11 1 4.8 3.7 -3 11 1 31.0 1.4 3 13 1 8.7 6.9 -3 13 1 75.0 0.9 3 15 1 18.5 1.6 -3 15 1 38.3 2.1 3 17 1 51.4 1.0 -3 17 1 132.4 0.6 3 19 1 5.9 4.3 -3 19 1 21.1 2.2 3 21 1 58.4 0.9 -3 21 1 11.5 11.6 3 23 1 7.0 5.1 -3 23 1 0.9 4.8 4 0 1 27.0 0.9 -4 0 1 25.5 0.8 4 2 1 100.2 1.4 -4 2 1 95.0 0.9 4 4 1 62.3 0.5 -4 4 1 22.7 1.6 4 6 1 303.7 3.8 -4 6 1 132.2 1.5 4 8 1 21.8 1.0 -4 8 1 11.3 5.7 4 10 1 30.8 2.0 -4 10 1 107.5 1.2 4 12 1 10.4 5.8 -4 12 1 12.4 1.3 4 14 1 115.3 2.9 -4 14 1 3.4 4.7 4 16 1 92.0 2.0 -4 16 1 63.1 0.7 4 18 1 131.5 2.9 -4 18 1 6.1 4.8 4 20 1 34.8 1.1 -4 20 1 38.1 1.1 4 22 1 22.9 5.1 -4 22 1 52.0 1.2 -4 24 1 30.4 3.3 5 1 1 24.0 3.6 -5 1 1 24.5 0.8 5 3 1 19.6 0.8 -5 3 1 60.4 0.5 5 5 1 162.0 2.5 -5 5 1 96.2 0.6 5 7 1 69.8 0.7 -5 7 1 15.2 1.9 5 9 1 23.5 1.3 -5 9 1 30.9 2.4 5 11 1 23.2 2.1 -5 11 1 13.5 1.6 5 13 1 27.0 1.6 -5 13 1 38.9 0.9 5 15 1 14.0 1.7 -5 15 1 7.3 4.2 5 17 1 90.9 2.0 -5 17 1 42.3 1.7 5 19 1 21.1 2.3 -5 19 1 6.6 6.4 5 21 1 40.5 3.7 -5 21 1 43.5 1.0 -5 23 1 20.5 2.2 6 0 1 4.9 4.4 -6 0 1 7.9 2.5 6 2 1 36.0 1.4 -6 2 1 79.9 0.7 6 4 1 36.9 0.9 -6 4 1 40.5 2.2 6 6 1 58.6 1.0 -6 6 1 360.7 0.6 6 8 1 11.1 3.3 -6 8 1 18.1 2.0 6 10 1 69.4 1.8 -6 10 1 41.7 1.5 6 12 1 3.3 5.4 -6 12 1 2.4 4.5 6 14 1 2.5 5.1 -6 14 1 74.0 0.8 6 16 1 60.7 1.5 -6 16 1 82.2 0.8 6 18 1 81.3 0.9 -6 18 1 134.1 1.8 6 20 1 31.9 2.1 -6 20 1 29.9 1.6 -6 22 1 7.8 7.2 7 1 1 8.7 1.9 -7 1 1 10.9 4.7 7 3 1 30.3 1.2 -7 3 1 47.0 0.9 7 5 1 97.7 2.3 -7 5 1 177.1 0.6 7 7 1 23.8 2.4 -7 7 1 88.6 1.0 7 9 1 12.3 2.0 -7 9 1 12.8 2.2 7 11 1 19.9 2.0 -7 11 1 12.2 2.2 7 13 1 46.6 1.4 -7 13 1 25.9 1.6 7 15 1 16.8 3.7 -7 15 1 10.6 2.5 7 17 1 74.2 1.1 -7 17 1 104.8 2.6 7 19 1 13.9 3.2 -7 19 1 47.0 1.0 -7 21 1 29.2 3.8 8 0 1 14.4 2.5 -8 0 1 32.0 1.1 8 2 1 40.5 1.0 -8 2 1 24.3 2.7 8 4 1 15.4 2.8 -8 4 1 42.4 0.8 8 6 1 178.8 1.1 -8 6 1 12.8 4.1 8 8 1 16.6 2.1 -8 8 1 30.2 1.6 8 10 1 0.0 3.2 -8 10 1 53.7 1.6 8 12 1 22.1 1.5 -8 12 1 11.8 4.7 8 14 1 53.8 1.6 -8 14 1 12.2 5.0 8 16 1 58.5 1.0 -8 16 1 64.2 1.9 8 18 1 75.2 2.8 -8 18 1 43.5 2.3 -8 20 1 46.0 1.8 9 1 1 8.2 4.7 -9 1 1 8.5 5.3 9 3 1 5.9 6.1 -9 3 1 24.9 1.4 9 5 1 31.5 2.1 -9 5 1 120.4 1.2 9 7 1 16.9 2.0 -9 7 1 56.5 0.9 9 9 1 27.9 1.2 -9 9 1 11.9 3.9 9 11 1 1.6 4.8 -9 11 1 13.8 3.4 9 13 1 24.9 1.4 -9 13 1 22.9 3.5 9 15 1 6.5 6.2 -9 15 1 16.5 2.7 9 17 1 17.5 5.8 -9 17 1 73.2 1.0 -9 19 1 19.6 2.9 10 0 1 0.0 5.6 -10 0 1 10.4 7.7 10 2 1 8.8 7.7 -10 2 1 31.6 1.2 10 4 1 13.0 2.0 -10 4 1 30.8 1.6 10 6 1 55.4 1.3 -10 6 1 144.3 0.9 10 8 1 7.6 7.4 -10 8 1 7.6 3.5 10 10 1 25.6 1.8 -10 10 1 19.0 2.8 10 12 1 15.9 1.9 -10 12 1 4.9 8.0 10 14 1 23.1 2.1 -10 14 1 62.5 1.6 -10 16 1 62.5 1.4 11 1 1 14.4 3.1 -11 1 1 11.3 7.0 11 3 1 61.5 1.0 -11 3 1 12.9 2.0 11 5 1 138.3 1.5 -11 5 1 4.7 7.5 11 7 1 100.9 2.1 -11 7 1 29.1 1.3 11 9 1 35.0 1.2 -11 9 1 42.6 2.4 11 11 1 12.9 3.8 -11 11 1 19.7 1.6 -11 13 1 20.1 2.0 -11 15 1 27.0 1.9 12 0 1 4.5 7.6 -12 0 1 7.4 7.0 12 2 1 36.0 1.2 -12 2 1 20.9 1.6 12 4 1 24.2 4.9 -12 4 1 15.5 3.3 12 6 1 74.8 1.0 -12 6 1 38.9 2.0 12 8 1 5.5 6.4 -12 8 1 9.1 3.9 -12 10 1 39.6 3.0 -12 12 1 15.6 4.2 -13 1 1 21.9 3.6 -13 3 1 55.0 1.3 -13 5 1 111.8 1.0 -13 7 1 69.5 1.4 0 0 2 35.4 0.7 0 2 2 11.2 1.8 0 4 2 11.0 2.4 0 6 2 6.0 6.3 0 8 2 20.7 0.9 0 10 2 82.3 0.6 0 12 2 119.1 1.7 0 14 2 22.5 1.6 0 16 2 81.1 0.7 0 18 2 4.1 7.8 0 20 2 30.6 2.7 0 22 2 48.6 1.0 0 24 2 61.2 1.8 1 1 2 54.7 0.8 -1 1 2 83.5 0.6 1 3 2 30.9 0.6 -1 3 2 26.0 1.5 1 5 2 71.3 0.5 -1 5 2 26.6 0.7 1 7 2 85.2 0.5 -1 7 2 14.8 1.2 1 9 2 101.4 1.2 -1 9 2 13.8 1.4 1 11 2 200.4 1.7 -1 11 2 93.1 2.4 1 13 2 57.9 1.2 -1 13 2 28.8 2.8 1 15 2 13.6 4.1 -1 15 2 55.0 0.7 1 17 2 8.7 3.4 -1 17 2 13.7 2.1 1 19 2 52.2 1.1 -1 19 2 50.0 3.0 1 21 2 26.7 2.5 -1 21 2 23.1 2.6 1 23 2 60.0 1.7 -1 23 2 21.8 2.2 2 0 2 277.9 0.6 -2 0 2 421.9 0.5 2 2 2 9.9 2.9 -2 2 2 7.8 2.0 2 4 2 73.2 1.6 -2 4 2 77.7 1.4 2 6 2 12.8 1.2 -2 6 2 3.2 5.0 2 8 2 64.4 0.8 -2 8 2 149.3 2.3 2 10 2 80.4 1.2 -2 10 2 76.8 0.6 2 12 2 94.2 0.7 -2 12 2 307.8 3.1 2 14 2 4.8 6.5 -2 14 2 22.3 1.6 2 16 2 19.9 4.1 -2 16 2 33.4 1.2 2 18 2 14.6 2.0 -2 18 2 28.0 1.9 2 20 2 76.7 1.5 -2 20 2 41.0 1.2 2 22 2 63.5 1.0 -2 22 2 76.0 1.3 -2 24 2 81.9 0.9 3 1 2 29.2 1.3 -3 1 2 194.9 0.5 3 3 2 14.5 2.0 -3 3 2 114.8 1.1 3 5 2 12.6 10.6 -3 5 2 84.9 0.8 3 7 2 7.8 2.6 -3 7 2 7.5 2.0 3 9 2 21.7 2.8 -3 9 2 31.2 1.2 3 11 2 33.5 1.1 -3 11 2 111.1 0.7 3 13 2 50.5 0.8 -3 13 2 7.7 6.9 3 15 2 79.7 1.4 -3 15 2 44.1 1.6 3 17 2 13.4 2.3 -3 17 2 5.9 6.8 3 19 2 33.2 2.7 -3 19 2 54.4 2.3 3 21 2 34.7 2.4 -3 21 2 3.6 6.8 3 23 2 12.4 7.7 -3 23 2 37.3 1.5 4 0 2 191.9 0.7 -4 0 2 214.7 0.6 4 2 2 15.6 2.4 -4 2 2 27.8 0.7 4 4 2 100.7 0.6 -4 4 2 94.8 0.8 4 6 2 8.9 3.8 -4 6 2 14.1 1.5 4 8 2 54.7 1.5 -4 8 2 38.3 1.0 4 10 2 44.7 1.1 -4 10 2 71.2 1.7 4 12 2 152.8 1.8 -4 12 2 55.0 1.0 4 14 2 27.7 1.8 -4 14 2 50.2 0.7 4 16 2 18.5 3.8 -4 16 2 63.3 1.3 4 18 2 28.8 1.4 -4 18 2 8.9 3.4 4 20 2 17.1 6.2 -4 20 2 20.9 1.7 4 22 2 45.6 2.2 -4 22 2 45.7 2.3 5 1 2 254.1 0.6 -5 1 2 166.5 1.4 5 3 2 125.4 0.6 -5 3 2 27.5 1.6 5 5 2 51.0 1.5 -5 5 2 36.5 0.7 5 7 2 15.3 1.3 -5 7 2 51.3 1.0 5 9 2 64.0 1.8 -5 9 2 102.8 0.9 5 11 2 193.6 0.9 -5 11 2 222.7 1.1 5 13 2 84.3 1.7 -5 13 2 103.2 1.5 5 15 2 17.0 1.8 -5 15 2 15.3 2.3 5 17 2 7.3 5.3 -5 17 2 16.3 1.5 5 19 2 58.2 2.7 -5 19 2 37.9 3.3 5 21 2 22.9 2.2 -5 21 2 16.3 2.2 -5 23 2 74.5 1.0 6 0 2 132.8 0.8 -6 0 2 278.9 0.7 6 2 2 20.2 1.8 -6 2 2 33.8 1.8 6 4 2 9.5 4.0 -6 4 2 93.2 0.6 6 6 2 15.0 1.5 -6 6 2 30.8 1.3 6 8 2 32.2 1.5 -6 8 2 49.6 0.9 6 10 2 59.9 1.6 -6 10 2 99.6 1.2 6 12 2 59.4 0.9 -6 12 2 83.7 1.1 6 14 2 29.0 2.7 -6 14 2 22.4 2.0 6 16 2 17.2 1.8 -6 16 2 18.8 3.2 6 18 2 15.1 3.5 -6 18 2 5.7 4.6 6 20 2 16.7 3.5 -6 20 2 79.7 1.3 -6 22 2 68.9 1.6 7 1 2 14.8 1.9 -7 1 2 31.5 1.3 7 3 2 74.2 1.1 -7 3 2 78.1 0.6 7 5 2 65.0 0.7 -7 5 2 49.1 0.9 7 7 2 2.6 6.4 -7 7 2 8.9 3.9 7 9 2 14.4 1.8 -7 9 2 28.4 1.8 7 11 2 60.0 1.1 -7 11 2 34.8 2.2 7 13 2 8.3 3.7 -7 13 2 46.7 0.9 7 15 2 60.7 1.0 -7 15 2 79.6 2.0 7 17 2 17.1 7.4 -7 17 2 24.1 2.7 7 19 2 10.6 11.6 -7 19 2 15.7 4.3 -7 21 2 56.5 2.5 8 0 2 170.7 0.9 -8 0 2 59.7 0.9 8 2 2 11.9 2.0 -8 2 2 5.9 9.9 8 4 2 61.2 0.8 -8 4 2 80.9 0.7 8 6 2 6.9 9.0 -8 6 2 8.0 2.8 8 8 2 41.5 2.5 -8 8 2 29.2 1.0 8 10 2 61.6 1.5 -8 10 2 53.5 0.9 8 12 2 63.2 2.1 -8 12 2 45.5 0.9 8 14 2 9.5 9.2 -8 14 2 15.9 4.2 8 16 2 18.6 4.0 -8 16 2 37.1 1.9 -8 18 2 19.9 2.5 -8 20 2 12.0 5.6 9 1 2 64.5 1.0 -9 1 2 135.3 0.6 9 3 2 13.9 4.2 -9 3 2 97.2 1.8 9 5 2 14.9 3.3 -9 5 2 51.7 1.6 9 7 2 27.0 3.4 -9 7 2 29.7 1.8 9 9 2 23.7 3.2 -9 9 2 45.9 1.3 9 11 2 93.8 2.8 -9 11 2 118.0 0.7 9 13 2 19.5 1.6 -9 13 2 15.2 2.9 9 15 2 14.1 8.0 -9 15 2 3.0 6.7 -9 17 2 15.3 6.7 -9 19 2 69.7 1.1 10 0 2 19.5 2.9 -10 0 2 77.7 1.0 10 2 2 7.3 8.0 -10 2 2 15.2 7.4 10 4 2 75.6 0.9 -10 4 2 52.5 0.8 10 6 2 4.2 7.2 -10 6 2 14.0 3.2 10 8 2 8.7 3.9 -10 8 2 23.6 1.3 10 10 2 25.2 2.6 -10 10 2 33.2 1.3 10 12 2 10.5 2.6 -10 12 2 61.8 2.1 -10 14 2 0.0 3.9 -10 16 2 27.4 1.7 11 1 2 48.3 2.3 -11 1 2 15.1 2.7 11 3 2 28.0 2.1 -11 3 2 20.9 1.8 11 5 2 16.2 2.0 -11 5 2 12.5 2.2 11 7 2 11.0 5.3 -11 7 2 13.8 2.4 11 9 2 8.2 10.6 -11 9 2 7.9 8.2 -11 11 2 34.5 1.7 -11 13 2 1.9 4.8 -11 15 2 37.0 3.0 -12 0 2 180.8 1.1 -12 2 2 11.4 3.4 -12 4 2 74.6 1.7 -12 6 2 0.0 3.6 -12 8 2 51.3 1.0 -12 10 2 40.9 1.5 -12 12 2 84.3 1.2 -13 1 2 78.7 1.0 -13 3 2 20.7 3.9 -13 5 2 17.5 7.0 -13 7 2 21.8 5.9 -13 9 2 42.6 3.1 0 0 3 7.2 2.2 0 2 3 62.0 0.7 0 4 3 27.5 1.4 0 6 3 150.2 0.5 0 8 3 17.5 1.1 0 10 3 73.8 0.6 0 12 3 10.6 6.7 0 14 3 14.1 5.1 0 16 3 60.7 1.7 0 18 3 15.8 2.9 0 20 3 43.8 1.1 0 22 3 43.6 2.0 1 1 3 17.6 1.9 -1 1 3 46.5 0.5 1 3 3 8.5 2.4 -1 3 3 150.6 1.0 1 5 3 83.7 1.2 -1 5 3 284.3 1.2 1 7 3 6.7 2.5 -1 7 3 169.8 2.6 1 9 3 60.6 0.6 -1 9 3 71.9 0.7 1 11 3 25.8 1.1 -1 11 3 36.2 2.5 1 13 3 23.3 1.6 -1 13 3 50.0 0.7 1 15 3 17.2 2.0 -1 15 3 45.8 0.8 1 17 3 42.3 1.1 -1 17 3 147.7 1.7 1 19 3 0.0 5.0 -1 19 3 65.4 2.6 1 21 3 52.6 2.2 -1 21 3 14.1 4.7 -1 23 3 15.4 5.0 2 0 3 0.0 5.3 -2 0 3 16.7 1.2 2 2 3 111.0 2.1 -2 2 3 13.2 0.9 2 4 3 43.5 1.2 -2 4 3 45.5 1.5 2 6 3 186.7 1.6 -2 6 3 264.9 6.1 2 8 3 9.6 1.8 -2 8 3 18.4 1.0 2 10 3 46.7 1.0 -2 10 3 33.1 1.1 2 12 3 7.5 4.7 -2 12 3 6.0 6.9 2 14 3 102.1 0.7 -2 14 3 56.2 0.7 2 16 3 85.5 0.8 -2 16 3 76.2 0.9 2 18 3 61.8 1.5 -2 18 3 100.6 1.5 2 20 3 20.0 2.5 -2 20 3 42.6 1.1 2 22 3 4.4 9.3 -2 22 3 10.5 6.9 3 1 3 4.2 4.6 -3 1 3 40.0 1.3 3 3 3 15.5 3.8 -3 3 3 30.8 0.8 3 5 3 108.3 0.8 -3 5 3 61.5 1.0 3 7 3 25.4 3.1 -3 7 3 13.9 2.3 3 9 3 27.2 1.9 -3 9 3 87.2 1.4 3 11 3 24.0 1.4 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