data_shkatulkalite _audit_creation_method SHELXL-2014 _chemical_name_systematic ; ? ; _chemical_name_common shkatulkalite _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba0.07 H15.11 Ca0.07 F0.75 K0.05 Mn0.21 Na4.26 Nb1.62 O24.52 Si4.03 Sr0.19 Ti1.27' _chemical_formula_weight 886.85 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nb' 'Nb' -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.4638(11) _cell_length_b 7.1614(14) _cell_length_c 15.573(3) _cell_angle_alpha 90.00(3) _cell_angle_beta 95.75(3) _cell_angle_gamma 90.00(3) _cell_volume 606.3(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2185 _cell_measurement_theta_min 2.63 _cell_measurement_theta_max 33.37 _exptl_crystal_description platy _exptl_crystal_colour 'yellowish white' _exptl_crystal_density_meas 2.70 _exptl_crystal_density_method 'volumetric' _exptl_crystal_density_diffrn 2.429 _exptl_crystal_F_000 434 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_absorpt_coefficient_mu 2.199 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 3794 _diffrn_reflns_av_unetI/netI 0.0647 _diffrn_reflns_av_R_equivalents 0.0423 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.314 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.765 _diffrn_measured_fraction_theta_full 0.748 _diffrn_reflns_Laue_measured_fraction_max 0.765 _diffrn_reflns_Laue_measured_fraction_full 0.748 _diffrn_reflns_point_group_measured_fraction_max 0.765 _diffrn_reflns_point_group_measured_fraction_full 0.748 _reflns_number_total 1650 _reflns_number_gt 1496 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+9.9500P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1650 _refine_ls_number_parameters 195 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0790 _refine_ls_R_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.1949 _refine_ls_wR_factor_gt 0.1912 _refine_ls_goodness_of_fit_ref 1.204 _refine_ls_restrained_S_all 1.203 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 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 MH Nb 0.40986(16) -0.00068(15) 0.19736(8) 0.0082(5) Uani 0.906(8) 1 d . . P . . M11 Ti 0.0372(19) 0.5004(11) 0.0118(7) 0.004(4) Uiso 0.3369 1 d . . P . . M12 Ti 0.0000 0.5000 0.0000 0.003(8) Uiso 0.3218 2 d S . P . . Si1 Si 0.9046(5) 0.7108(4) 0.1771(2) 0.0084(9) Uani 1 1 d . . . . . Si2 Si 0.9049(5) 0.2875(4) 0.1768(2) 0.0080(9) Uani 1 1 d . . . . . M2 Na 0.0000 0.0000 0.0000 0.0152(18) Uani 1 2 d S . P . . M3 Na 0.5002(5) 0.7431(6) -0.0002(3) 0.0146(16) Uani 1.16(2) 1 d . . P . . AP1 Na 0.4163(14) 0.4994(15) 0.2273(7) 0.015(2) Uani 0.7 1 d . . P . . AP2 Ba 0.429(2) 0.500(2) 0.2729(9) 0.015(2) Uani 0.077(3) 1 d D . . . . BPW O 0.957(3) 0.002(3) 0.3334(13) 0.055(5) Uani 0.485 1 d . . P . . BPSR Sr 0.957(3) 0.002(3) 0.3334(13) 0.055(5) Uani 0.045 1 d . . P . . O1 O 0.6687(13) 0.8055(12) 0.2122(6) 0.020(2) Uani 1 1 d . . . . . O2 O 0.1594(14) 0.8084(12) 0.2164(6) 0.020(2) Uani 1 1 d . . . . . O3 O 0.8795(12) 0.7017(11) 0.0734(6) 0.010(2) Uani 1 1 d . . . . . O4 O 0.9153(14) 0.4985(11) 0.2164(6) 0.019(2) Uani 1 1 d . . . . . O5 O 0.8786(12) 0.2975(11) 0.0725(5) 0.0097(16) Uiso 1 1 d . . . . . O6 O 0.1587(14) 0.1898(13) 0.2149(6) 0.022(2) Uani 1 1 d . . . . . O7 O 0.6697(13) 0.1920(12) 0.2124(6) 0.019(2) Uani 1 1 d . . . . . XOM O 0.3729(12) -0.0003(12) 0.0835(6) 0.013(2) Uani 1 1 d . . . . . XOA F 0.3145(12) 0.5009(11) 0.0724(6) 0.026(2) Uani 0.9306 1 d . . P . . XPM O 0.4580(16) -0.0015(16) 0.3447(7) 0.033(3) Uani 1 1 d . . . . . XPA1 O 0.468(7) 0.414(6) 0.365(3) 0.079(11) Uiso 0.42 1 d . . P . . XPA2 O 0.459(9) 0.588(9) 0.365(4) 0.073(14) Uiso 0.28 1 d . . P . . XPA3 O 0.457(17) 0.304(7) 0.420(2) 0.05(3) Uiso 0.12 1 d D . P . . XPB O 0.996(8) 0.755(8) 0.507(4) 0.041(11) Uiso 0.23 1 d . . P . . W1 O 0.981(4) 0.630(4) 0.443(2) 0.044(9) Uani 0.41 1 d . . P . . W2 O 0.971(8) 0.982(8) 0.384(4) 0.055(5) Uani 0.29 1 d . . P . . W3 O 0.778(7) 0.499(6) 0.497(3) 0.054(14) Uani 0.29 1 d . . P . . W4 O 0.5000 0.5000 0.5000 0.040(16) Uiso 0.22 2 d S . 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 MH 0.0013(5) 0.0039(7) 0.0195(8) 0.0006(6) 0.0006(4) -0.0001(4) Si1 0.0044(13) 0.0029(16) 0.018(2) 0.0017(17) -0.0002(11) -0.0015(10) Si2 0.0044(13) 0.0019(16) 0.018(2) 0.0001(17) 0.0001(11) 0.0002(10) M2 0.006(3) 0.015(4) 0.022(4) 0.001(4) -0.008(2) -0.001(2) M3 0.0037(19) 0.014(2) 0.025(3) 0.003(2) -0.0049(15) -0.0010(14) AP1 0.007(2) 0.003(2) 0.036(7) -0.001(6) 0.010(4) -0.0001(16) AP2 0.007(2) 0.003(2) 0.036(7) -0.001(6) 0.010(4) -0.0001(16) BPW 0.050(7) 0.068(11) 0.049(13) 0.008(12) 0.006(9) -0.004(7) BPSR 0.050(7) 0.068(11) 0.049(13) 0.008(12) 0.006(9) -0.004(7) O1 0.013(4) 0.021(5) 0.025(6) 0.004(5) 0.007(3) 0.013(3) O2 0.020(4) 0.016(5) 0.023(6) 0.000(5) 0.000(3) -0.014(3) O3 0.006(3) 0.005(4) 0.020(5) 0.002(5) 0.003(3) 0.004(3) O4 0.027(4) 0.004(4) 0.025(6) 0.005(5) 0.003(4) -0.003(3) O6 0.020(4) 0.019(5) 0.026(6) 0.001(5) 0.001(4) 0.010(3) O7 0.013(4) 0.017(5) 0.029(6) -0.007(5) 0.008(3) -0.013(3) XOM 0.009(3) 0.011(4) 0.018(5) -0.003(5) -0.001(3) 0.001(3) XOA 0.019(4) 0.023(5) 0.034(6) 0.008(5) 0.003(3) 0.001(3) XPM 0.031(5) 0.041(7) 0.028(7) -0.005(7) 0.006(4) -0.001(4) W1 0.015(10) 0.06(2) 0.05(2) 0.01(2) 0.005(11) 0.013(11) W2 0.050(7) 0.068(11) 0.049(13) 0.008(12) 0.006(9) -0.004(7) W3 0.05(2) 0.04(2) 0.07(4) 0.01(3) 0.01(2) -0.002(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag MH XOM 1.764(9) . ? MH O6 1.973(8) . ? MH O7 1.977(8) . ? MH O2 1.978(7) 1_545 ? MH O1 1.979(7) 1_545 ? MH XPM 2.283(11) . ? MH BPSR 3.414(17) 1_455 ? MH BPW 3.414(17) 1_455 ? MH BPW 3.486(17) . ? MH AP1 3.610(10) 1_545 ? MH AP1 3.611(11) . ? M11 M12 0.260(13) . ? M11 M11 0.52(3) 2_565 ? M11 XOA 1.703(15) . ? M11 O3 1.977(12) 1_455 ? M11 O5 1.980(9) 1_455 ? M11 O5 2.037(9) 2_665 ? M11 O3 2.045(13) 2_665 ? M11 XOA 2.215(14) 2_565 ? M11 M3 3.091(9) . ? M11 M3 3.091(10) 2_665 ? M11 M3 3.399(10) 1_455 ? M11 M3 3.405(10) 2_565 ? M12 M11 0.260(13) 2_565 ? M12 XOA 1.959(8) . ? M12 XOA 1.959(8) 2_565 ? M12 O5 1.991(6) 2_665 ? M12 O5 1.991(6) 1_455 ? M12 O3 1.994(9) 2_665 ? M12 O3 1.994(9) 1_455 ? M12 M3 3.238(3) 1_455 ? M12 M3 3.238(3) 2_665 ? M12 M3 3.241(3) . ? M12 M3 3.241(3) 2_565 ? Si1 O1 1.600(8) . ? Si1 O3 1.608(9) . ? Si1 O2 1.622(8) 1_655 ? Si1 O4 1.638(7) . ? Si1 BPSR 3.19(2) 1_565 ? Si1 BPW 3.19(2) 1_565 ? Si1 AP1 3.206(8) 1_655 ? Si1 AP1 3.231(8) . ? Si1 M3 3.367(5) . ? Si1 AP2 3.444(12) 1_655 ? Si1 AP2 3.471(12) . ? Si1 M2 3.529(3) 1_665 ? Si2 O7 1.602(7) . ? Si2 O6 1.612(8) 1_655 ? Si2 O5 1.619(9) . ? Si2 O4 1.631(10) . ? Si2 BPW 3.175(16) . ? Si2 AP1 3.208(10) 1_655 ? Si2 AP1 3.235(9) . ? Si2 M3 3.360(5) 2_665 ? Si2 AP2 3.448(15) 1_655 ? Si2 AP2 3.478(14) . ? Si2 M2 3.518(4) 1_655 ? M2 XOM 2.305(7) 2 ? M2 XOM 2.305(7) . ? M2 O5 2.530(9) 2_655 ? M2 O5 2.530(9) 1_455 ? M2 O3 2.540(7) 2_665 ? M2 O3 2.540(7) 1_445 ? M2 M3 3.292(3) 2_665 ? M2 M3 3.292(3) 1_445 ? M2 M3 3.295(4) 2_565 ? M2 M3 3.295(4) 1_545 ? M2 Si2 3.518(4) 2_655 ? M2 Si2 3.518(4) 1_455 ? M3 O5 2.273(8) 2_665 ? M3 O3 2.285(8) . ? M3 XOA 2.356(7) . ? M3 XOA 2.360(10) 2_665 ? M3 XOM 2.395(8) 2_665 ? M3 XOM 2.396(10) 1_565 ? M3 M11 3.091(10) 2_665 ? M3 M12 3.238(3) 1_655 ? M3 M2 3.292(3) 1_665 ? M3 M2 3.295(4) 1_565 ? AP1 AP2 0.707(14) . ? AP1 XPA1 2.22(4) . ? AP1 XPA2 2.23(7) . ? AP1 XOA 2.420(14) . ? AP1 O1 2.613(13) . ? AP1 O2 2.617(13) . ? AP1 O7 2.623(13) . ? AP1 O6 2.623(14) . ? AP1 O4 2.726(11) 1_455 ? AP1 O4 2.749(10) . ? AP1 Si1 3.206(8) 1_455 ? AP1 Si2 3.208(10) 1_455 ? AP2 XPA1 1.56(4) . ? AP2 XPA2 1.56(7) . ? AP2 XPA3 2.6716(13) . ? AP2 O2 2.751(15) . ? AP2 O6 2.767(19) . ? AP2 O1 2.767(15) . ? AP2 O7 2.780(19) . ? AP2 O4 2.855(14) 1_455 ? AP2 O4 2.883(14) . ? AP2 XOA 3.122(17) . ? AP2 Si1 3.444(12) 1_455 ? BPW W2 0.80(5) 1_545 ? BPW O6 2.616(17) 1_655 ? BPW O2 2.62(2) 1_645 ? BPW O7 2.699(18) . ? BPW O1 2.72(2) 1_545 ? BPW XPM 2.726(17) 1_655 ? BPW XPM 2.750(17) . ? BPW XPB 3.02(7) 2_766 ? BPW W1 3.16(3) 1_545 ? BPW Si1 3.19(2) 1_545 ? BPW XPB 3.22(5) 1_545 ? O1 MH 1.979(7) 1_565 ? O1 BPSR 2.72(2) 1_565 ? O1 BPW 2.72(2) 1_565 ? O1 XPM 2.823(15) 1_565 ? O1 XPA2 3.15(5) . ? O2 Si1 1.622(8) 1_455 ? O2 MH 1.978(7) 1_565 ? O2 BPSR 2.62(2) 1_465 ? O2 BPW 2.62(2) 1_465 ? O2 XPM 2.802(15) 1_565 ? O2 XPA2 3.12(5) . ? O2 W2 3.15(6) 1_455 ? O3 M11 1.977(12) 1_655 ? O3 M12 1.994(9) 1_655 ? O3 M11 2.045(13) 2_665 ? O3 M2 2.540(7) 1_665 ? O4 AP1 2.726(11) 1_655 ? O4 AP2 2.855(14) 1_655 ? O5 M11 1.980(9) 1_655 ? O5 M12 1.992(6) 1_655 ? O5 M11 2.037(9) 2_665 ? O5 M3 2.273(8) 2_665 ? O5 M2 2.530(9) 1_655 ? O6 Si2 1.612(8) 1_455 ? O6 BPSR 2.616(17) 1_455 ? O6 BPW 2.616(17) 1_455 ? O6 XPM 2.824(12) . ? O7 XPM 2.825(12) . ? O7 XPA1 3.15(5) . ? XOM M3 2.395(8) 2_665 ? XOM M3 2.396(10) 1_545 ? XOA M11 2.215(14) 2_565 ? XOA M3 2.360(10) 2_665 ? XPM XPA3 2.48(6) . ? XPM BPSR 2.726(17) 1_455 ? XPM BPW 2.726(17) 1_455 ? XPM W2 2.79(5) 1_445 ? XPM O2 2.802(15) 1_545 ? XPM W2 2.81(5) 1_545 ? XPM O1 2.823(15) 1_545 ? XPA1 XPA3 1.16(4) . ? XPA1 XPA2 1.25(7) . ? XPA1 W4 2.18(5) . ? XPA1 W3 2.60(7) . ? XPA1 W3 2.71(6) 2_666 ? XPA1 W1 3.32(5) . ? XPA1 W1 3.41(5) 1_455 ? XPA1 XPB 3.58(6) 2_766 ? XPA2 W4 2.18(6) . ? XPA2 XPA3 2.21(6) . ? XPA2 W3 2.64(7) . ? XPA2 W3 2.68(7) 2_666 ? XPA2 XPM 2.95(6) 1_565 ? XPA2 W1 3.00(6) . ? XPA2 W1 3.01(6) 1_455 ? XPA3 W4 1.88(6) . ? XPA3 W3 2.37(9) 2_666 ? XPA3 W3 2.46(9) . ? XPA3 XPB 2.86(10) 2_666 ? XPA3 XPB 3.12(10) 2_766 ? XPA3 W1 3.39(8) 2_666 ? XPA3 XPA2 3.42(8) 2_666 ? XPB W1 1.34(7) . ? XPB W3 2.19(7) . ? XPB W3 2.20(7) 2_766 ? XPB W2 2.51(6) . ? XPB W2 2.53(9) 2_776 ? XPB XPA3 2.86(10) 2_666 ? XPB W1 2.86(6) 2_766 ? XPB BPSR 3.02(7) 2_766 ? XPB BPW 3.02(7) 2_766 ? XPB XPA3 3.12(10) 2_766 ? XPB BPSR 3.22(5) 1_565 ? XPB BPW 3.22(5) 1_565 ? W1 W3 1.74(4) . ? W1 W3 1.79(4) 2_766 ? W1 W1 2.56(5) 2_766 ? W1 W2 2.68(6) . ? W1 XPB 2.86(6) 2_766 ? W1 W4 3.00(2) . ? W1 XPA2 3.01(6) 1_655 ? W1 W4 3.03(2) 1_655 ? W1 BPW 3.16(3) 1_565 ? W1 BPSR 3.16(3) 1_565 ? W2 BPSR 0.80(5) 1_565 ? W2 BPW 0.80(5) 1_565 ? W2 XPB 2.53(9) 2_776 ? W2 XPM 2.79(5) 1_665 ? W2 XPM 2.81(5) 1_565 ? W2 O2 3.15(6) 1_655 ? W2 XPA3 3.52(9) 1_665 ? W2 W2 3.61(11) 2_776 ? W2 XPA3 3.72(10) 1_565 ? W2 W1 3.86(7) 2_776 ? W3 W4 1.52(4) . ? W3 W1 1.79(4) 2_766 ? W3 XPB 2.20(7) 2_766 ? W3 XPA3 2.37(9) 2_666 ? W3 W3 2.42(8) 2_766 ? W3 XPA2 2.68(7) 2_666 ? W3 XPA1 2.71(6) 2_666 ? W4 W3 1.52(4) 2_666 ? W4 XPA3 1.88(6) 2_666 ? W4 XPA1 2.18(5) 2_666 ? W4 XPA2 2.18(6) 2_666 ? W4 W1 3.00(2) 2_666 ? W4 W1 3.03(2) 2_766 ? W4 W1 3.03(2) 1_455 ? 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 XOM MH O6 97.3(4) . . ? XOM MH O7 97.3(4) . . ? O6 MH O7 90.1(4) . . ? XOM MH O2 98.1(4) . 1_545 ? O6 MH O2 87.5(4) . 1_545 ? O7 MH O2 164.6(4) . 1_545 ? XOM MH O1 97.3(4) . 1_545 ? O6 MH O1 165.4(4) . 1_545 ? O7 MH O1 88.8(4) . 1_545 ? O2 MH O1 89.7(3) 1_545 1_545 ? XOM MH XPM 179.9(4) . . ? O6 MH XPM 82.8(4) . . ? O7 MH XPM 82.8(4) . . ? O2 MH XPM 81.9(4) 1_545 . ? O1 MH XPM 82.7(4) 1_545 . ? XOM MH BPSR 127.3(4) . 1_455 ? O6 MH BPSR 49.7(4) . 1_455 ? O7 MH BPSR 118.7(5) . 1_455 ? O2 MH BPSR 49.8(5) 1_545 1_455 ? O1 MH BPSR 119.0(4) 1_545 1_455 ? XPM MH BPSR 52.7(4) . 1_455 ? XOM MH BPW 127.3(4) . 1_455 ? O6 MH BPW 49.7(4) . 1_455 ? O7 MH BPW 118.7(5) . 1_455 ? O2 MH BPW 49.8(5) 1_545 1_455 ? O1 MH BPW 119.0(4) 1_545 1_455 ? XPM MH BPW 52.7(4) . 1_455 ? BPSR MH BPW 0.0(8) 1_455 1_455 ? XOM MH BPW 128.0(4) . . ? O6 MH BPW 118.6(5) . . ? O7 MH BPW 50.4(4) . . ? O2 MH BPW 118.4(4) 1_545 . ? O1 MH BPW 51.2(5) 1_545 . ? XPM MH BPW 52.0(4) . . ? BPSR MH BPW 104.7(5) 1_455 . ? BPW MH BPW 104.7(5) 1_455 . ? XOM MH AP1 97.5(3) . 1_545 ? O6 MH AP1 131.7(3) . 1_545 ? O7 MH AP1 132.8(3) . 1_545 ? O2 MH AP1 45.0(3) 1_545 1_545 ? O1 MH AP1 44.9(3) 1_545 1_545 ? XPM MH AP1 82.5(3) . 1_545 ? BPSR MH AP1 85.6(4) 1_455 1_545 ? BPW MH AP1 85.6(4) 1_455 1_545 ? BPW MH AP1 86.0(4) . 1_545 ? XOM MH AP1 97.3(3) . . ? O6 MH AP1 45.1(3) . . ? O7 MH AP1 45.2(3) . . ? O2 MH AP1 131.6(3) 1_545 . ? O1 MH AP1 133.1(3) 1_545 . ? XPM MH AP1 82.8(3) . . ? BPSR MH AP1 85.0(4) 1_455 . ? BPW MH AP1 85.0(4) 1_455 . ? BPW MH AP1 85.4(4) . . ? AP1 MH AP1 165.2(3) 1_545 . ? M12 M11 M11 0.0(18) . 2_565 ? M12 M11 XOA 168.8(18) . . ? M11 M11 XOA 168.8(18) 2_565 . ? M12 M11 O3 90.2(19) . 1_455 ? M11 M11 O3 90.2(19) 2_565 1_455 ? XOA M11 O3 97.8(7) . 1_455 ? M12 M11 O5 88.9(14) . 1_455 ? M11 M11 O5 88.9(14) 2_565 1_455 ? XOA M11 O5 98.3(5) . 1_455 ? O3 M11 O5 94.1(4) 1_455 1_455 ? M12 M11 O5 76.4(13) . 2_665 ? M11 M11 O5 76.4(13) 2_565 2_665 ? XOA M11 O5 96.3(5) . 2_665 ? O3 M11 O5 86.1(4) 1_455 2_665 ? O5 M11 O5 165.2(7) 1_455 2_665 ? M12 M11 O3 75.1(19) . 2_665 ? M11 M11 O3 75.1(19) 2_565 2_665 ? XOA M11 O3 96.8(6) . 2_665 ? O3 M11 O3 165.3(7) 1_455 2_665 ? O5 M11 O3 85.8(4) 1_455 2_665 ? O5 M11 O3 90.3(4) 2_665 2_665 ? M12 M11 XOA 8.6(14) . 2_565 ? M11 M11 XOA 8.6(14) 2_565 2_565 ? XOA M11 XOA 177.4(4) . 2_565 ? O3 M11 XOA 84.0(5) 1_455 2_565 ? O5 M11 XOA 83.4(5) 1_455 2_565 ? O5 M11 XOA 82.0(5) 2_665 2_565 ? O3 M11 XOA 81.3(5) 2_665 2_565 ? M12 M11 M3 123.4(14) . . ? M11 M11 M3 123.4(14) 2_565 . ? XOA M11 M3 49.0(3) . . ? O3 M11 M3 91.1(4) 1_455 . ? O5 M11 M3 147.3(6) 1_455 . ? O5 M11 M3 47.3(3) 2_665 . ? O3 M11 M3 97.0(3) 2_665 . ? XOA M11 M3 129.3(4) 2_565 . ? M12 M11 M3 123(2) . 2_665 ? M11 M11 M3 123(2) 2_565 2_665 ? XOA M11 M3 49.2(4) . 2_665 ? O3 M11 M3 147.0(6) 1_455 2_665 ? O5 M11 M3 90.8(4) 1_455 2_665 ? O5 M11 M3 97.2(3) 2_665 2_665 ? O3 M11 M3 47.7(3) 2_665 2_665 ? XOA M11 M3 129.0(5) 2_565 2_665 ? M3 M11 M3 68.6(2) . 2_665 ? M12 M11 M3 50.0(18) . 1_455 ? M11 M11 M3 50.0(18) 2_565 1_455 ? XOA M11 M3 138.1(5) . 1_455 ? O3 M11 M3 40.4(3) 1_455 1_455 ? O5 M11 M3 89.1(4) 1_455 1_455 ? O5 M11 M3 81.4(4) 2_665 1_455 ? O3 M11 M3 125.0(5) 2_665 1_455 ? XOA M11 M3 43.7(3) 2_565 1_455 ? M3 M11 M3 114.6(3) . 1_455 ? M3 M11 M3 172.6(4) 2_665 1_455 ? M12 M11 M3 49.3(12) . 2_565 ? M11 M11 M3 49.3(12) 2_565 2_565 ? XOA M11 M3 138.2(4) . 2_565 ? O3 M11 M3 89.1(4) 1_455 2_565 ? O5 M11 M3 39.9(3) 1_455 2_565 ? O5 M11 M3 125.4(5) 2_665 2_565 ? O3 M11 M3 81.4(4) 2_665 2_565 ? XOA M11 M3 43.5(2) 2_565 2_565 ? M3 M11 M3 172.7(4) . 2_565 ? M3 M11 M3 114.4(3) 2_665 2_565 ? M3 M11 M3 61.6(2) 1_455 2_565 ? M11 M12 M11 180(4) . 2_565 ? M11 M12 XOA 9.7(16) . . ? M11 M12 XOA 170.3(16) 2_565 . ? M11 M12 XOA 170.3(16) . 2_565 ? M11 M12 XOA 9.7(16) 2_565 2_565 ? XOA M12 XOA 180.0 . 2_565 ? M11 M12 O5 96.3(13) . 2_665 ? M11 M12 O5 83.7(13) 2_565 2_665 ? XOA M12 O5 90.1(3) . 2_665 ? XOA M12 O5 89.9(3) 2_565 2_665 ? M11 M12 O5 83.7(13) . 1_455 ? M11 M12 O5 96.3(13) 2_565 1_455 ? XOA M12 O5 89.9(3) . 1_455 ? XOA M12 O5 90.1(3) 2_565 1_455 ? O5 M12 O5 180.0(4) 2_665 1_455 ? M11 M12 O3 97.7(19) . 2_665 ? M11 M12 O3 82.3(19) 2_565 2_665 ? XOA M12 O3 90.7(4) . 2_665 ? XOA M12 O3 89.3(4) 2_565 2_665 ? O5 M12 O3 93.2(3) 2_665 2_665 ? O5 M12 O3 86.8(3) 1_455 2_665 ? M11 M12 O3 82.3(19) . 1_455 ? M11 M12 O3 97.7(19) 2_565 1_455 ? XOA M12 O3 89.3(4) . 1_455 ? XOA M12 O3 90.7(4) 2_565 1_455 ? O5 M12 O3 86.8(3) 2_665 1_455 ? O5 M12 O3 93.2(3) 1_455 1_455 ? O3 M12 O3 180.0(4) 2_665 1_455 ? M11 M12 M3 126.5(19) . 1_455 ? M11 M12 M3 53.5(19) 2_565 1_455 ? XOA M12 M3 133.6(3) . 1_455 ? XOA M12 M3 46.4(3) 2_565 1_455 ? O5 M12 M3 86.4(2) 2_665 1_455 ? O5 M12 M3 93.6(2) 1_455 1_455 ? O3 M12 M3 135.7(2) 2_665 1_455 ? O3 M12 M3 44.3(2) 1_455 1_455 ? M11 M12 M3 53.5(19) . 2_665 ? M11 M12 M3 126.5(19) 2_565 2_665 ? XOA M12 M3 46.4(3) . 2_665 ? XOA M12 M3 133.6(3) 2_565 2_665 ? O5 M12 M3 93.6(2) 2_665 2_665 ? O5 M12 M3 86.4(2) 1_455 2_665 ? O3 M12 M3 44.3(2) 2_665 2_665 ? O3 M12 M3 135.7(2) 1_455 2_665 ? M3 M12 M3 180.0 1_455 2_665 ? M11 M12 M3 52.7(13) . . ? M11 M12 M3 127.3(13) 2_565 . ? XOA M12 M3 46.2(2) . . ? XOA M12 M3 133.8(2) 2_565 . ? O5 M12 M3 43.9(2) 2_665 . ? O5 M12 M3 136.1(2) 1_455 . ? O3 M12 M3 93.5(2) 2_665 . ? O3 M12 M3 86.5(2) 1_455 . ? M3 M12 M3 114.98(12) 1_455 . ? M3 M12 M3 65.02(12) 2_665 . ? M11 M12 M3 127.3(13) . 2_565 ? M11 M12 M3 52.7(13) 2_565 2_565 ? XOA M12 M3 133.8(2) . 2_565 ? XOA M12 M3 46.2(2) 2_565 2_565 ? O5 M12 M3 136.1(2) 2_665 2_565 ? O5 M12 M3 43.9(2) 1_455 2_565 ? O3 M12 M3 86.5(2) 2_665 2_565 ? O3 M12 M3 93.5(2) 1_455 2_565 ? M3 M12 M3 65.02(12) 1_455 2_565 ? M3 M12 M3 114.98(12) 2_665 2_565 ? M3 M12 M3 180.0 . 2_565 ? O1 Si1 O3 111.7(4) . . ? O1 Si1 O2 112.2(6) . 1_655 ? O3 Si1 O2 112.4(4) . 1_655 ? O1 Si1 O4 105.4(4) . . ? O3 Si1 O4 109.5(5) . . ? O2 Si1 O4 105.2(4) 1_655 . ? O1 Si1 BPSR 58.5(5) . 1_565 ? O3 Si1 BPSR 141.6(4) . 1_565 ? O2 Si1 BPSR 54.8(5) 1_655 1_565 ? O4 Si1 BPSR 108.8(5) . 1_565 ? O1 Si1 BPW 58.5(5) . 1_565 ? O3 Si1 BPW 141.6(4) . 1_565 ? O2 Si1 BPW 54.8(5) 1_655 1_565 ? O4 Si1 BPW 108.8(5) . 1_565 ? BPSR Si1 BPW 0.0(8) 1_565 1_565 ? O1 Si1 AP1 146.0(4) . 1_655 ? O3 Si1 AP1 102.1(3) . 1_655 ? O2 Si1 AP1 54.3(4) 1_655 1_655 ? O4 Si1 AP1 58.2(3) . 1_655 ? BPSR Si1 AP1 96.5(4) 1_565 1_655 ? BPW Si1 AP1 96.5(4) 1_565 1_655 ? O1 Si1 AP1 53.3(4) . . ? O3 Si1 AP1 103.6(3) . . ? O2 Si1 AP1 144.0(4) 1_655 . ? O4 Si1 AP1 58.3(3) . . ? BPSR Si1 AP1 97.7(4) 1_565 . ? BPW Si1 AP1 97.7(4) 1_565 . ? AP1 Si1 AP1 116.1(3) 1_655 . ? O1 Si1 M3 76.5(4) . . ? O3 Si1 M3 36.5(2) . . ? O2 Si1 M3 138.4(3) 1_655 . ? O4 Si1 M3 111.5(4) . . ? BPSR Si1 M3 125.5(3) 1_565 . ? BPW Si1 M3 125.5(3) 1_565 . ? AP1 Si1 M3 135.8(3) 1_655 . ? AP1 Si1 M3 75.0(2) . . ? O1 Si1 AP2 134.5(4) . 1_655 ? O3 Si1 AP2 113.7(4) . 1_655 ? O2 Si1 AP2 51.7(4) 1_655 1_655 ? O4 Si1 AP2 55.5(4) . 1_655 ? BPSR Si1 AP2 87.1(4) 1_565 1_655 ? BPW Si1 AP2 87.1(4) 1_565 1_655 ? AP1 Si1 AP2 11.5(3) 1_655 1_655 ? AP1 Si1 AP2 111.1(3) . 1_655 ? M3 Si1 AP2 146.6(3) . 1_655 ? O1 Si1 AP2 51.2(4) . . ? O3 Si1 AP2 115.0(4) . . ? O2 Si1 AP2 132.6(4) 1_655 . ? O4 Si1 AP2 55.6(4) . . ? BPSR Si1 AP2 88.3(4) 1_565 . ? BPW Si1 AP2 88.3(4) 1_565 . ? AP1 Si1 AP2 111.2(3) 1_655 . ? AP1 Si1 AP2 11.4(3) . . ? M3 Si1 AP2 85.7(2) . . ? AP2 Si1 AP2 104.4(3) 1_655 . ? O1 Si1 M2 101.8(3) . 1_665 ? O3 Si1 M2 40.9(3) . 1_665 ? O2 Si1 M2 81.6(3) 1_655 1_665 ? O4 Si1 M2 146.6(4) . 1_665 ? BPSR Si1 M2 101.8(3) 1_565 1_665 ? BPW Si1 M2 101.8(3) 1_565 1_665 ? AP1 Si1 M2 105.92(17) 1_655 1_665 ? AP1 Si1 M2 130.86(19) . 1_665 ? M3 Si1 M2 56.97(8) . 1_665 ? AP2 Si1 M2 114.5(2) 1_655 1_665 ? AP2 Si1 M2 140.1(2) . 1_665 ? O7 Si2 O6 112.2(4) . 1_655 ? O7 Si2 O5 111.9(5) . . ? O6 Si2 O5 112.0(5) 1_655 . ? O7 Si2 O4 105.3(5) . . ? O6 Si2 O4 105.5(5) 1_655 . ? O5 Si2 O4 109.6(4) . . ? O7 Si2 BPW 58.2(4) . . ? O6 Si2 BPW 55.3(4) 1_655 . ? O5 Si2 BPW 142.3(6) . . ? O4 Si2 BPW 108.1(5) . . ? O7 Si2 AP1 145.7(4) . 1_655 ? O6 Si2 AP1 54.5(4) 1_655 1_655 ? O5 Si2 AP1 102.3(3) . 1_655 ? O4 Si2 AP1 58.2(3) . 1_655 ? BPW Si2 AP1 96.2(4) . 1_655 ? O7 Si2 AP1 53.6(4) . . ? O6 Si2 AP1 144.5(4) 1_655 . ? O5 Si2 AP1 103.4(3) . . ? O4 Si2 AP1 58.1(3) . . ? BPW Si2 AP1 97.4(4) . . ? AP1 Si2 AP1 116.0(4) 1_655 . ? O7 Si2 M3 76.7(4) . 2_665 ? O6 Si2 M3 138.1(4) 1_655 2_665 ? O5 Si2 M3 36.5(2) . 2_665 ? O4 Si2 M3 111.4(3) . 2_665 ? BPW Si2 M3 126.0(4) . 2_665 ? AP1 Si2 M3 135.9(2) 1_655 2_665 ? AP1 Si2 M3 74.8(2) . 2_665 ? O7 Si2 AP2 134.2(4) . 1_655 ? O6 Si2 AP2 52.1(4) 1_655 1_655 ? O5 Si2 AP2 113.7(3) . 1_655 ? O4 Si2 AP2 55.3(4) . 1_655 ? BPW Si2 AP2 86.8(4) . 1_655 ? AP1 Si2 AP2 11.48(19) 1_655 1_655 ? AP1 Si2 AP2 110.9(3) . 1_655 ? M3 Si2 AP2 146.5(2) 2_665 1_655 ? O7 Si2 AP2 51.5(4) . . ? O6 Si2 AP2 133.2(5) 1_655 . ? O5 Si2 AP2 114.7(3) . . ? O4 Si2 AP2 55.4(4) . . ? BPW Si2 AP2 88.0(4) . . ? AP1 Si2 AP2 111.0(3) 1_655 . ? AP1 Si2 AP2 11.4(2) . . ? M3 Si2 AP2 85.5(3) 2_665 . ? AP2 Si2 AP2 104.2(5) 1_655 . ? O7 Si2 M2 102.0(4) . 1_655 ? O6 Si2 M2 81.1(4) 1_655 1_655 ? O5 Si2 M2 41.0(3) . 1_655 ? O4 Si2 M2 146.7(3) . 1_655 ? BPW Si2 M2 102.4(4) . 1_655 ? AP1 Si2 M2 106.0(2) 1_655 1_655 ? AP1 Si2 M2 130.9(2) . 1_655 ? M3 Si2 M2 57.19(10) 2_665 1_655 ? AP2 Si2 M2 114.6(3) 1_655 1_655 ? AP2 Si2 M2 140.2(3) . 1_655 ? XOM M2 XOM 180.0 2 . ? XOM M2 O5 90.3(3) 2 2_655 ? XOM M2 O5 89.7(3) . 2_655 ? XOM M2 O5 89.7(3) 2 1_455 ? XOM M2 O5 90.3(3) . 1_455 ? O5 M2 O5 180.0(4) 2_655 1_455 ? XOM M2 O3 90.0(2) 2 2_665 ? XOM M2 O3 90.0(2) . 2_665 ? O5 M2 O3 114.6(3) 2_655 2_665 ? O5 M2 O3 65.4(3) 1_455 2_665 ? XOM M2 O3 90.0(2) 2 1_445 ? XOM M2 O3 90.0(2) . 1_445 ? O5 M2 O3 65.4(3) 2_655 1_445 ? O5 M2 O3 114.6(3) 1_455 1_445 ? O3 M2 O3 180.0(3) 2_665 1_445 ? XOM M2 M3 133.34(18) 2 2_665 ? XOM M2 M3 46.66(18) . 2_665 ? O5 M2 M3 102.51(17) 2_655 2_665 ? O5 M2 M3 77.49(17) 1_455 2_665 ? O3 M2 M3 43.81(17) 2_665 2_665 ? O3 M2 M3 136.19(17) 1_445 2_665 ? XOM M2 M3 46.66(18) 2 1_445 ? XOM M2 M3 133.34(18) . 1_445 ? O5 M2 M3 77.49(17) 2_655 1_445 ? O5 M2 M3 102.51(17) 1_455 1_445 ? O3 M2 M3 136.19(17) 2_665 1_445 ? O3 M2 M3 43.81(17) 1_445 1_445 ? M3 M2 M3 180.00(12) 2_665 1_445 ? XOM M2 M3 46.6(2) 2 2_565 ? XOM M2 M3 133.4(2) . 2_565 ? O5 M2 M3 136.48(18) 2_655 2_565 ? O5 M2 M3 43.52(18) 1_455 2_565 ? O3 M2 M3 77.49(16) 2_665 2_565 ? O3 M2 M3 102.51(16) 1_445 2_565 ? M3 M2 M3 112.09(12) 2_665 2_565 ? M3 M2 M3 67.91(12) 1_445 2_565 ? XOM M2 M3 133.4(2) 2 1_545 ? XOM M2 M3 46.6(2) . 1_545 ? O5 M2 M3 43.52(18) 2_655 1_545 ? O5 M2 M3 136.48(18) 1_455 1_545 ? O3 M2 M3 102.51(16) 2_665 1_545 ? O3 M2 M3 77.49(16) 1_445 1_545 ? M3 M2 M3 67.91(12) 2_665 1_545 ? M3 M2 M3 112.09(12) 1_445 1_545 ? M3 M2 M3 180.0 2_565 1_545 ? XOM M2 Si2 75.6(2) 2 2_655 ? XOM M2 Si2 104.4(2) . 2_655 ? O5 M2 Si2 24.82(16) 2_655 2_655 ? O5 M2 Si2 155.18(16) 1_455 2_655 ? O3 M2 Si2 94.3(2) 2_665 2_655 ? O3 M2 Si2 85.7(2) 1_445 2_655 ? M3 M2 Si2 98.07(10) 2_665 2_655 ? M3 M2 Si2 81.93(10) 1_445 2_655 ? M3 M2 Si2 121.01(9) 2_565 2_655 ? M3 M2 Si2 58.99(9) 1_545 2_655 ? XOM M2 Si2 104.4(2) 2 1_455 ? XOM M2 Si2 75.6(2) . 1_455 ? O5 M2 Si2 155.18(16) 2_655 1_455 ? O5 M2 Si2 24.82(16) 1_455 1_455 ? O3 M2 Si2 85.7(2) 2_665 1_455 ? O3 M2 Si2 94.3(2) 1_445 1_455 ? M3 M2 Si2 81.93(10) 2_665 1_455 ? M3 M2 Si2 98.07(10) 1_445 1_455 ? M3 M2 Si2 58.99(9) 2_565 1_455 ? M3 M2 Si2 121.01(9) 1_545 1_455 ? Si2 M2 Si2 180.00(11) 2_655 1_455 ? O5 M3 O3 165.2(3) 2_665 . ? O5 M3 XOA 74.3(3) 2_665 . ? O3 M3 XOA 94.4(3) . . ? O5 M3 XOA 94.7(3) 2_665 2_665 ? O3 M3 XOA 74.5(3) . 2_665 ? XOA M3 XOA 84.8(3) . 2_665 ? O5 M3 XOM 97.4(3) 2_665 2_665 ? O3 M3 XOM 94.3(3) . 2_665 ? XOA M3 XOM 171.3(3) . 2_665 ? XOA M3 XOM 98.6(3) 2_665 2_665 ? O5 M3 XOM 93.9(3) 2_665 1_565 ? O3 M3 XOM 97.2(3) . 1_565 ? XOA M3 XOM 98.1(3) . 1_565 ? XOA M3 XOM 171.4(3) 2_665 1_565 ? XOM M3 XOM 79.7(3) 2_665 1_565 ? O5 M3 M11 41.2(3) 2_665 . ? O3 M3 M11 127.1(3) . . ? XOA M3 M11 33.1(3) . . ? XOA M3 M11 90.3(3) 2_665 . ? XOM M3 M11 138.5(3) 2_665 . ? XOM M3 M11 96.6(3) 1_565 . ? O5 M3 M11 127.5(4) 2_665 2_665 ? O3 M3 M11 41.4(3) . 2_665 ? XOA M3 M11 90.4(2) . 2_665 ? XOA M3 M11 33.1(3) 2_665 2_665 ? XOM M3 M11 96.9(2) 2_665 2_665 ? XOM M3 M11 138.4(3) 1_565 2_665 ? M11 M3 M11 111.4(2) . 2_665 ? O5 M3 M12 131.1(3) 2_665 1_655 ? O3 M3 M12 37.6(2) . 1_655 ? XOA M3 M12 90.4(2) . 1_655 ? XOA M3 M12 36.9(2) 2_665 1_655 ? XOM M3 M12 97.1(2) 2_665 1_655 ? XOM M3 M12 134.6(2) 1_565 1_655 ? M11 M3 M12 113.1(2) . 1_655 ? M11 M3 M12 3.9(2) 2_665 1_655 ? O5 M3 M12 37.40(17) 2_665 . ? O3 M3 M12 130.7(2) . . ? XOA M3 M12 36.86(19) . . ? XOA M3 M12 90.3(2) 2_665 . ? XOM M3 M12 134.7(2) 2_665 . ? XOM M3 M12 96.9(2) 1_565 . ? M11 M3 M12 3.8(2) . . ? M11 M3 M12 113.05(19) 2_665 . ? M12 M3 M12 114.98(12) 1_655 . ? O5 M3 M2 141.8(2) 2_665 1_665 ? O3 M3 M2 50.32(17) . 1_665 ? XOA M3 M2 143.9(2) . 1_665 ? XOA M3 M2 91.1(2) 2_665 1_665 ? XOM M3 M2 44.42(19) 2_665 1_665 ? XOM M3 M2 81.8(2) 1_565 1_665 ? M11 M3 M2 176.5(2) . 1_665 ? M11 M3 M2 68.43(16) 2_665 1_665 ? M12 M3 M2 66.50(6) 1_655 1_665 ? M12 M3 M2 178.52(14) . 1_665 ? O5 M3 M2 50.0(2) 2_665 1_565 ? O3 M3 M2 141.5(3) . 1_565 ? XOA M3 M2 90.8(2) . 1_565 ? XOA M3 M2 144.0(2) 2_665 1_565 ? XOM M3 M2 81.7(2) 2_665 1_565 ? XOM M3 M2 44.37(18) 1_565 1_565 ? M11 M3 M2 68.27(17) . 1_565 ? M11 M3 M2 176.7(3) 2_665 1_565 ? M12 M3 M2 178.58(13) 1_655 1_565 ? M12 M3 M2 66.43(6) . 1_565 ? M2 M3 M2 112.09(12) 1_665 1_565 ? AP2 AP1 XPA1 16(2) . . ? AP2 AP1 XPA2 16(2) . . ? XPA1 AP1 XPA2 32.7(17) . . ? AP2 AP1 XOA 172.3(15) . . ? XPA1 AP1 XOA 163.3(13) . . ? XPA2 AP1 XOA 161.8(15) . . ? AP2 AP1 O1 95(2) . . ? XPA1 AP1 O1 107.5(12) . . ? XPA2 AP1 O1 80.9(14) . . ? XOA AP1 O1 88.7(4) . . ? AP2 AP1 O2 93.4(19) . . ? XPA1 AP1 O2 108.1(12) . . ? XPA2 AP1 O2 79.9(15) . . ? XOA AP1 O2 82.2(4) . . ? O1 AP1 O2 64.5(3) . . ? AP2 AP1 O7 95.4(18) . . ? XPA1 AP1 O7 80.6(12) . . ? XPA2 AP1 O7 108.7(15) . . ? XOA AP1 O7 89.2(5) . . ? O1 AP1 O7 114.1(3) . . ? O2 AP1 O7 171.2(5) . . ? AP2 AP1 O6 94.3(19) . . ? XPA1 AP1 O6 81.6(12) . . ? XPA2 AP1 O6 108.5(14) . . ? XOA AP1 O6 82.1(5) . . ? O1 AP1 O6 170.6(6) . . ? O2 AP1 O6 115.5(4) . . ? O7 AP1 O6 64.4(3) . . ? AP2 AP1 O4 93.3(14) . 1_455 ? XPA1 AP1 O4 95.1(10) . 1_455 ? XPA2 AP1 O4 93.9(13) . 1_455 ? XOA AP1 O4 79.0(4) . 1_455 ? O1 AP1 O4 122.2(4) . 1_455 ? O2 AP1 O4 57.9(3) . 1_455 ? O7 AP1 O4 121.9(5) . 1_455 ? O6 AP1 O4 57.7(3) . 1_455 ? AP2 AP1 O4 93.7(14) . . ? XPA1 AP1 O4 91.6(10) . . ? XPA2 AP1 O4 92.9(13) . . ? XOA AP1 O4 94.0(4) . . ? O1 AP1 O4 57.3(3) . . ? O2 AP1 O4 121.8(4) . . ? O7 AP1 O4 57.1(3) . . ? O6 AP1 O4 121.5(5) . . ? O4 AP1 O4 172.9(6) 1_455 . ? AP2 AP1 Si1 103.7(16) . 1_455 ? XPA1 AP1 Si1 112.9(10) . 1_455 ? XPA2 AP1 Si1 96.0(14) . 1_455 ? XOA AP1 Si1 69.3(3) . 1_455 ? O1 AP1 Si1 92.1(3) . 1_455 ? O2 AP1 Si1 30.2(2) . 1_455 ? O7 AP1 Si1 146.1(5) . 1_455 ? O6 AP1 Si1 86.2(3) . 1_455 ? O4 AP1 Si1 30.71(17) 1_455 1_455 ? O4 AP1 Si1 146.3(4) . 1_455 ? AP2 AP1 Si2 104.0(16) . 1_455 ? XPA1 AP1 Si2 97.5(10) . 1_455 ? XPA2 AP1 Si2 112.1(13) . 1_455 ? XOA AP1 Si2 69.5(3) . 1_455 ? O1 AP1 Si2 146.1(4) . 1_455 ? O2 AP1 Si2 86.3(3) . 1_455 ? O7 AP1 Si2 92.1(4) . 1_455 ? O6 AP1 Si2 30.02(19) . 1_455 ? O4 AP1 Si2 30.6(2) 1_455 1_455 ? O4 AP1 Si2 146.0(5) . 1_455 ? Si1 AP1 Si2 56.41(16) 1_455 1_455 ? AP1 AP2 XPA1 156(3) . . ? AP1 AP2 XPA2 156(3) . . ? XPA1 AP2 XPA2 47(2) . . ? AP1 AP2 XPA3 148(3) . . ? XPA1 AP2 XPA3 9(2) . . ? XPA2 AP2 XPA3 56(2) . . ? AP1 AP2 O2 71.7(17) . . ? XPA1 AP2 O2 129.2(18) . . ? XPA2 AP2 O2 88(2) . . ? XPA3 AP2 O2 132.7(18) . . ? AP1 AP2 O6 71(2) . . ? XPA1 AP2 O6 90.3(18) . . ? XPA2 AP2 O6 129(2) . . ? XPA3 AP2 O6 80.9(15) . . ? O2 AP2 O6 106.8(5) . . ? AP1 AP2 O1 70.1(18) . . ? XPA1 AP2 O1 127.0(18) . . ? XPA2 AP2 O1 89(2) . . ? XPA3 AP2 O1 135.9(18) . . ? O2 AP2 O1 60.8(4) . . ? O6 AP2 O1 141.1(6) . . ? AP1 AP2 O7 70.0(18) . . ? XPA1 AP2 O7 88.5(18) . . ? XPA2 AP2 O7 129(2) . . ? XPA3 AP2 O7 83.5(16) . . ? O2 AP2 O7 141.7(6) . . ? O6 AP2 O7 60.5(4) . . ? O1 AP2 O7 104.7(4) . . ? AP1 AP2 O4 72.4(14) . 1_455 ? XPA1 AP2 O4 108.9(14) . 1_455 ? XPA2 AP2 O4 107.1(19) . 1_455 ? XPA3 AP2 O4 103(2) . 1_455 ? O2 AP2 O4 55.0(3) . 1_455 ? O6 AP2 O4 54.6(4) . 1_455 ? O1 AP2 O4 112.4(5) . 1_455 ? O7 AP2 O4 112.2(6) . 1_455 ? AP1 AP2 O4 72.1(13) . . ? XPA1 AP2 O4 103.5(14) . . ? XPA2 AP2 O4 105.4(19) . . ? XPA3 AP2 O4 106(2) . . ? O2 AP2 O4 112.6(5) . . ? O6 AP2 O4 112.1(6) . . ? O1 AP2 O4 54.2(3) . . ? O7 AP2 O4 53.9(3) . . ? O4 AP2 O4 144.5(6) 1_455 . ? AP1 AP2 XOA 6.0(12) . . ? XPA1 AP2 XOA 157(2) . . ? XPA2 AP2 XOA 155(2) . . ? XPA3 AP2 XOA 147.7(15) . . ? O2 AP2 XOA 68.3(4) . . ? O6 AP2 XOA 68.2(4) . . ? O1 AP2 XOA 73.1(4) . . ? O7 AP2 XOA 73.5(5) . . ? O4 AP2 XOA 66.4(4) 1_455 . ? O4 AP2 XOA 78.0(4) . . ? AP1 AP2 Si1 64.8(14) . 1_455 ? XPA1 AP2 Si1 127.3(15) . 1_455 ? XPA2 AP2 Si1 103(2) . 1_455 ? XPA3 AP2 Si1 125(2) . 1_455 ? O2 AP2 Si1 27.6(2) . 1_455 ? O6 AP2 Si1 79.5(4) . 1_455 ? O1 AP2 Si1 84.6(4) . 1_455 ? O7 AP2 Si1 127.0(6) . 1_455 ? O4 AP2 Si1 28.22(18) 1_455 1_455 ? O4 AP2 Si1 128.4(4) . 1_455 ? XOA AP2 Si1 59.4(3) . 1_455 ? W2 BPW O6 142(5) 1_545 1_655 ? W2 BPW O2 126(5) 1_545 1_645 ? O6 BPW O2 62.9(5) 1_655 1_645 ? W2 BPW O7 141(5) 1_545 . ? O6 BPW O7 60.2(4) 1_655 . ? O2 BPW O7 92.2(7) 1_645 . ? W2 BPW O1 126(5) 1_545 1_545 ? O6 BPW O1 91.8(7) 1_655 1_545 ? O2 BPW O1 60.1(5) 1_645 1_545 ? O7 BPW O1 61.4(5) . 1_545 ? W2 BPW XPM 86(4) 1_545 1_655 ? O6 BPW XPM 63.8(4) 1_655 1_655 ? O2 BPW XPM 63.2(5) 1_645 1_655 ? O7 BPW XPM 124.0(6) . 1_655 ? O1 BPW XPM 123.2(8) 1_545 1_655 ? W2 BPW XPM 86(4) 1_545 . ? O6 BPW XPM 122.7(6) 1_655 . ? O2 BPW XPM 122.1(8) 1_645 . ? O7 BPW XPM 62.5(4) . . ? O1 BPW XPM 62.1(5) 1_545 . ? XPM BPW XPM 172.6(9) 1_655 . ? W2 BPW XPB 46(5) 1_545 2_766 ? O6 BPW XPB 105.9(11) 1_655 2_766 ? O2 BPW XPB 150.3(10) 1_645 2_766 ? O7 BPW XPB 106.0(11) . 2_766 ? O1 BPW XPB 149.5(10) 1_545 2_766 ? XPM BPW XPB 87.1(10) 1_655 2_766 ? XPM BPW XPB 87.4(10) . 2_766 ? W2 BPW W1 47(5) 1_545 1_545 ? O6 BPW W1 145.0(9) 1_655 1_545 ? O2 BPW W1 86.3(8) 1_645 1_545 ? O7 BPW W1 142.5(8) . 1_545 ? O1 BPW W1 86.0(8) 1_545 1_545 ? XPM BPW W1 88.4(6) 1_655 1_545 ? XPM BPW W1 86.9(6) . 1_545 ? XPB BPW W1 92.6(12) 2_766 1_545 ? W2 BPW Si2 150(6) 1_545 . ? O6 BPW Si2 30.4(2) 1_655 . ? O2 BPW Si2 79.5(5) 1_645 . ? O7 BPW Si2 30.3(2) . . ? O1 BPW Si2 78.4(5) 1_545 . ? XPM BPW Si2 93.8(5) 1_655 . ? XPM BPW Si2 92.3(5) . . ? XPB BPW Si2 104.6(10) 2_766 . ? W1 BPW Si2 162.7(11) 1_545 . ? W2 BPW Si1 129(5) 1_545 1_545 ? O6 BPW Si1 79.1(6) 1_655 1_545 ? O2 BPW Si1 30.4(3) 1_645 1_545 ? O7 BPW Si1 78.2(6) . 1_545 ? O1 BPW Si1 30.1(3) 1_545 1_545 ? XPM BPW Si1 93.3(6) 1_655 1_545 ? XPM BPW Si1 91.7(6) . 1_545 ? XPB BPW Si1 174.5(10) 2_766 1_545 ? W1 BPW Si1 81.9(8) 1_545 1_545 ? Si2 BPW Si1 80.9(5) . 1_545 ? W2 BPW XPB 23(5) 1_545 1_545 ? O6 BPW XPB 151.4(10) 1_655 1_545 ? O2 BPW XPB 107.3(12) 1_645 1_545 ? O7 BPW XPB 148.1(9) . 1_545 ? O1 BPW XPB 106.6(12) 1_545 1_545 ? XPM BPW XPB 87.7(9) 1_655 1_545 ? XPM BPW XPB 85.7(9) . 1_545 ? XPB BPW XPB 68.5(17) 2_766 1_545 ? W1 BPW XPB 24.1(11) 1_545 1_545 ? Si2 BPW XPB 172.8(14) . 1_545 ? Si1 BPW XPB 106.1(13) 1_545 1_545 ? Si1 O1 MH 148.0(5) . 1_565 ? Si1 O1 AP1 97.2(5) . . ? MH O1 AP1 102.8(3) 1_565 . ? Si1 O1 BPSR 91.4(5) . 1_565 ? MH O1 BPSR 94.4(5) 1_565 1_565 ? AP1 O1 BPSR 130.1(5) . 1_565 ? Si1 O1 BPW 91.4(5) . 1_565 ? MH O1 BPW 94.4(5) 1_565 1_565 ? AP1 O1 BPW 130.1(5) . 1_565 ? BPSR O1 BPW 0.0(8) 1_565 1_565 ? Si1 O1 AP2 102.0(5) . . ? MH O1 AP2 103.7(4) 1_565 . ? AP1 O1 AP2 14.8(4) . . ? BPSR O1 AP2 115.6(5) 1_565 . ? BPW O1 AP2 115.6(5) 1_565 . ? Si1 O1 XPM 149.1(6) . 1_565 ? MH O1 XPM 53.3(3) 1_565 1_565 ? AP1 O1 XPM 95.0(4) . 1_565 ? BPSR O1 XPM 59.4(5) 1_565 1_565 ? BPW O1 XPM 59.4(5) 1_565 1_565 ? AP2 O1 XPM 84.0(4) . 1_565 ? Si1 O1 XPA2 114.5(11) . . ? MH O1 XPA2 97.1(11) 1_565 . ? AP1 O1 XPA2 44.2(13) . . ? BPSR O1 XPA2 87.7(13) 1_565 . ? BPW O1 XPA2 87.7(13) 1_565 . ? AP2 O1 XPA2 29.7(13) . . ? XPM O1 XPA2 58.9(13) 1_565 . ? Si1 O2 MH 145.3(5) 1_455 1_565 ? Si1 O2 AP1 95.4(5) 1_455 . ? MH O2 AP1 102.7(4) 1_565 . ? Si1 O2 BPSR 94.8(6) 1_455 1_465 ? MH O2 BPSR 94.9(5) 1_565 1_465 ? AP1 O2 BPSR 131.5(5) . 1_465 ? Si1 O2 BPW 94.8(6) 1_455 1_465 ? MH O2 BPW 94.9(5) 1_565 1_465 ? AP1 O2 BPW 131.5(5) . 1_465 ? BPSR O2 BPW 0.0(8) 1_465 1_465 ? Si1 O2 AP2 100.7(5) 1_455 . ? MH O2 AP2 104.3(4) 1_565 . ? AP1 O2 AP2 14.9(4) . . ? BPSR O2 AP2 116.9(6) 1_465 . ? BPW O2 AP2 116.9(6) 1_465 . ? Si1 O2 XPM 153.5(6) 1_455 1_565 ? MH O2 XPM 53.8(3) 1_565 1_565 ? AP1 O2 XPM 95.4(4) . 1_565 ? BPSR O2 XPM 60.3(5) 1_465 1_565 ? BPW O2 XPM 60.3(5) 1_465 1_565 ? AP2 O2 XPM 84.7(5) . 1_565 ? Si1 O2 XPA2 115.4(11) 1_455 . ? MH O2 XPA2 98.1(10) 1_565 . ? AP1 O2 XPA2 44.6(13) . . ? BPSR O2 XPA2 88.7(13) 1_465 . ? BPW O2 XPA2 88.7(13) 1_465 . ? AP2 O2 XPA2 30.0(14) . . ? XPM O2 XPA2 59.5(13) 1_565 . ? Si1 O2 W2 98.3(10) 1_455 1_455 ? MH O2 W2 98.0(10) 1_565 1_455 ? AP1 O2 W2 119.8(9) . 1_455 ? BPSR O2 W2 11.8(9) 1_465 1_455 ? BPW O2 W2 11.8(9) 1_465 1_455 ? AP2 O2 W2 105.1(9) . 1_455 ? XPM O2 W2 55.5(9) 1_565 1_455 ? XPA2 O2 W2 77.0(15) . 1_455 ? Si1 O3 M11 121.3(5) . 1_655 ? Si1 O3 M12 127.2(4) . 1_655 ? M11 O3 M12 7.5(4) 1_655 1_655 ? Si1 O3 M11 132.7(5) . 2_665 ? M11 O3 M11 14.7(7) 1_655 2_665 ? M12 O3 M11 7.2(3) 1_655 2_665 ? Si1 O3 M3 118.7(4) . . ? M11 O3 M3 105.6(6) 1_655 . ? M12 O3 M3 98.1(4) 1_655 . ? M11 O3 M3 90.9(5) 2_665 . ? Si1 O3 M2 114.7(5) . 1_665 ? M11 O3 M2 104.5(3) 1_655 1_665 ? M12 O3 M2 103.6(3) 1_655 1_665 ? M11 O3 M2 102.6(3) 2_665 1_665 ? M3 O3 M2 85.9(2) . 1_665 ? Si2 O4 Si1 136.0(6) . . ? Si2 O4 AP1 91.3(4) . 1_655 ? Si1 O4 AP1 91.1(4) . 1_655 ? Si2 O4 AP1 91.6(4) . . ? Si1 O4 AP1 91.3(4) . . ? AP1 O4 AP1 172.9(6) 1_655 . ? Si2 O4 AP2 96.6(5) . 1_655 ? Si1 O4 AP2 96.3(4) . 1_655 ? AP1 O4 AP2 14.3(3) 1_655 1_655 ? AP1 O4 AP2 158.6(6) . 1_655 ? Si2 O4 AP2 96.9(5) . . ? Si1 O4 AP2 96.4(4) . . ? AP1 O4 AP2 158.8(6) 1_655 . ? AP1 O4 AP2 14.2(3) . . ? AP2 O4 AP2 144.5(6) 1_655 . ? Si2 O5 M11 120.8(6) . 1_655 ? Si2 O5 M12 126.9(5) . 1_655 ? M11 O5 M12 7.5(4) 1_655 1_655 ? Si2 O5 M11 132.5(6) . 2_665 ? M11 O5 M11 14.8(7) 1_655 2_665 ? M12 O5 M11 7.3(3) 1_655 2_665 ? Si2 O5 M3 118.4(4) . 2_665 ? M11 O5 M3 106.2(5) 1_655 2_665 ? M12 O5 M3 98.7(3) 1_655 2_665 ? M11 O5 M3 91.5(4) 2_665 2_665 ? Si2 O5 M2 114.2(4) . 1_655 ? M11 O5 M2 105.0(4) 1_655 1_655 ? M12 O5 M2 104.1(3) 1_655 1_655 ? M11 O5 M2 103.0(4) 2_665 1_655 ? M3 O5 M2 86.4(3) 2_665 1_655 ? Si2 O6 MH 146.5(7) 1_455 . ? Si2 O6 BPSR 94.3(5) 1_455 1_455 ? MH O6 BPSR 95.1(5) . 1_455 ? Si2 O6 BPW 94.3(5) 1_455 1_455 ? MH O6 BPW 95.1(5) . 1_455 ? BPSR O6 BPW 0.0(10) 1_455 1_455 ? Si2 O6 AP1 95.5(4) 1_455 . ? MH O6 AP1 102.7(4) . . ? BPSR O6 AP1 130.1(7) 1_455 . ? BPW O6 AP1 130.1(7) 1_455 . ? Si2 O6 AP2 100.5(5) 1_455 . ? MH O6 AP2 104.1(4) . . ? BPSR O6 AP2 115.6(7) 1_455 . ? BPW O6 AP2 115.6(7) 1_455 . ? AP1 O6 AP2 14.8(2) . . ? Si2 O6 XPM 152.7(5) 1_455 . ? MH O6 XPM 53.3(3) . . ? BPSR O6 XPM 60.0(4) 1_455 . ? BPW O6 XPM 60.0(4) 1_455 . ? AP1 O6 XPM 95.1(4) . . ? AP2 O6 XPM 84.5(4) . . ? Si2 O7 MH 148.0(7) . . ? Si2 O7 AP1 97.0(4) . . ? MH O7 AP1 102.5(4) . . ? Si2 O7 BPW 91.5(5) . . ? MH O7 BPW 95.2(5) . . ? AP1 O7 BPW 129.6(7) . . ? Si2 O7 AP2 101.7(5) . . ? MH O7 AP2 103.6(4) . . ? AP1 O7 AP2 14.7(2) . . ? BPW O7 AP2 115.2(6) . . ? Si2 O7 XPM 149.6(5) . . ? MH O7 XPM 53.3(3) . . ? AP1 O7 XPM 95.1(4) . . ? BPW O7 XPM 59.7(4) . . ? AP2 O7 XPM 84.2(4) . . ? Si2 O7 XPA1 113.5(9) . . ? MH O7 XPA1 98.0(8) . . ? AP1 O7 XPA1 44.2(7) . . ? BPW O7 XPA1 87.1(9) . . ? AP2 O7 XPA1 29.6(7) . . ? XPM O7 XPA1 59.8(7) . . ? MH XOM M2 124.9(4) . . ? MH XOM M3 122.4(5) . 2_665 ? M2 XOM M3 88.9(3) . 2_665 ? MH XOM M3 122.4(4) . 1_545 ? M2 XOM M3 89.0(3) . 1_545 ? M3 XOM M3 100.3(3) 2_665 1_545 ? M11 XOA M12 1.5(3) . . ? M11 XOA M11 2.6(4) . 2_565 ? M12 XOA M11 1.13(19) . 2_565 ? M11 XOA M3 97.9(4) . . ? M12 XOA M3 97.0(3) . . ? M11 XOA M3 96.2(3) 2_565 . ? M11 XOA M3 97.7(5) . 2_665 ? M12 XOA M3 96.7(4) . 2_665 ? M11 XOA M3 95.9(4) 2_565 2_665 ? M3 XOA M3 95.2(3) . 2_665 ? M11 XOA AP1 131.0(5) . . ? M12 XOA AP1 132.4(4) . . ? M11 XOA AP1 133.6(4) 2_565 . ? M3 XOA AP1 114.5(4) . . ? M3 XOA AP1 113.9(4) 2_665 . ? M11 XOA AP2 129.2(5) . . ? M12 XOA AP2 130.7(4) . . ? M11 XOA AP2 131.8(4) 2_565 . ? M3 XOA AP2 115.4(4) . . ? M3 XOA AP2 115.0(4) 2_665 . ? AP1 XOA AP2 1.7(3) . . ? MH XPM XPA3 117.8(5) . . ? MH XPM BPSR 85.5(5) . 1_455 ? XPA3 XPM BPSR 89(2) . 1_455 ? MH XPM BPW 85.5(5) . 1_455 ? XPA3 XPM BPW 89(2) . 1_455 ? BPSR XPM BPW 0.0(14) 1_455 1_455 ? MH XPM BPW 87.2(5) . . ? XPA3 XPM BPW 94(2) . . ? BPSR XPM BPW 172.6(9) 1_455 . ? BPW XPM BPW 172.6(9) 1_455 . ? MH XPM W2 101.8(12) . 1_445 ? XPA3 XPM W2 84(2) . 1_445 ? BPSR XPM W2 16.5(10) 1_455 1_445 ? BPW XPM W2 16.5(10) 1_455 1_445 ? BPW XPM W2 170.8(13) . 1_445 ? MH XPM O2 44.3(3) . 1_545 ? XPA3 XPM O2 137.4(18) . 1_545 ? BPSR XPM O2 56.5(5) 1_455 1_545 ? BPW XPM O2 56.5(5) 1_455 1_545 ? BPW XPM O2 117.9(6) . 1_545 ? W2 XPM O2 68.6(13) 1_445 1_545 ? MH XPM W2 103.3(12) . 1_545 ? XPA3 XPM W2 89(3) . 1_545 ? BPSR XPM W2 171.0(13) 1_455 1_545 ? BPW XPM W2 171.0(13) 1_455 1_545 ? BPW XPM W2 16.4(10) . 1_545 ? W2 XPM W2 154(2) 1_445 1_545 ? O2 XPM W2 129.1(14) 1_545 1_545 ? MH XPM O1 44.0(3) . 1_545 ? XPA3 XPM O1 142.8(16) . 1_545 ? BPSR XPM O1 115.9(6) 1_455 1_545 ? BPW XPM O1 115.9(6) 1_455 1_545 ? BPW XPM O1 58.5(5) . 1_545 ? W2 XPM O1 127.3(14) 1_445 1_545 ? O2 XPM O1 59.5(3) 1_545 1_545 ? W2 XPM O1 70.6(13) 1_545 1_545 ? MH XPM O6 43.9(3) . . ? XPA3 XPM O6 83.2(12) . . ? BPSR XPM O6 56.2(4) 1_455 . ? BPW XPM O6 56.2(4) 1_455 . ? BPW XPM O6 117.2(5) . . ? W2 XPM O6 71.4(10) 1_445 . ? O2 XPM O6 58.1(3) 1_545 . ? W2 XPM O6 132.0(10) 1_545 . ? O1 XPM O6 87.9(4) 1_545 . ? MH XPM O7 44.0(3) . . ? XPA3 XPM O7 86.0(11) . . ? BPSR XPM O7 115.5(5) 1_455 . ? BPW XPM O7 115.5(5) 1_455 . ? BPW XPM O7 57.9(4) . . ? W2 XPM O7 130.5(10) 1_445 . ? O2 XPM O7 88.3(4) 1_545 . ? W2 XPM O7 73.0(10) 1_545 . ? O1 XPM O7 58.7(3) 1_545 . ? O6 XPM O7 59.3(3) . . ? XPA3 XPA1 XPA2 132(6) . . ? XPA3 XPA1 AP2 158(5) . . ? XPA2 XPA1 AP2 67(4) . . ? XPA3 XPA1 W4 60(3) . . ? XPA2 XPA1 W4 74(4) . . ? AP2 XPA1 W4 140(3) . . ? XPA3 XPA1 AP1 152(5) . . ? XPA2 XPA1 AP1 74(4) . . ? AP2 XPA1 AP1 7.3(11) . . ? W4 XPA1 AP1 147(2) . . ? XPA3 XPA1 W3 70(4) . . ? XPA2 XPA1 W3 78(4) . . ? AP2 XPA1 W3 131(2) . . ? W4 XPA1 W3 35.8(12) . . ? AP1 XPA1 W3 135.2(18) . . ? XPA3 XPA1 W3 61(4) . 2_666 ? XPA2 XPA1 W3 75(4) . 2_666 ? AP2 XPA1 W3 127(2) . 2_666 ? W4 XPA1 W3 34.1(11) . 2_666 ? AP1 XPA1 W3 132.3(18) . 2_666 ? W3 XPA1 W3 69.8(18) . 2_666 ? XPA3 XPA1 XPM 53(3) . . ? XPA2 XPA1 XPM 173(4) . . ? AP2 XPA1 XPM 107(2) . . ? W4 XPA1 XPM 112.6(14) . . ? AP1 XPA1 XPM 99.9(18) . . ? W3 XPA1 XPM 108.7(15) . . ? W3 XPA1 XPM 108.0(15) 2_666 . ? XPA3 XPA1 O7 105(4) . . ? XPA2 XPA1 O7 121(4) . . ? AP2 XPA1 O7 61.9(17) . . ? W4 XPA1 O7 150.6(16) . . ? AP1 XPA1 O7 55.2(11) . . ? W3 XPA1 O7 117.8(16) . . ? W3 XPA1 O7 162.0(18) 2_666 . ? XPM XPA1 O7 54.7(9) . . ? XPA3 XPA1 W1 99(5) . . ? XPA2 XPA1 W1 64(3) . . ? AP2 XPA1 W1 100.8(18) . . ? W4 XPA1 W1 62.1(12) . . ? AP1 XPA1 W1 104.2(14) . . ? W3 XPA1 W1 31.1(10) . . ? W3 XPA1 W1 94.0(18) 2_666 . ? XPM XPA1 W1 120.6(12) . . ? O7 XPA1 W1 99.6(11) . . ? XPA3 XPA1 W1 87(5) . 1_455 ? XPA2 XPA1 W1 61(3) . 1_455 ? AP2 XPA1 W1 96.2(17) . 1_455 ? W4 XPA1 W1 61.1(11) . 1_455 ? AP1 XPA1 W1 101.0(13) . 1_455 ? W3 XPA1 W1 94.6(18) . 1_455 ? W3 XPA1 W1 31.5(10) 2_666 1_455 ? XPM XPA1 W1 118.9(12) . 1_455 ? O7 XPA1 W1 147.5(15) . 1_455 ? W1 XPA1 W1 108.5(17) . 1_455 ? XPA3 XPA1 XPB 58(5) . 2_766 ? XPA2 XPA1 XPB 112(4) . 2_766 ? AP2 XPA1 XPB 132(2) . 2_766 ? W4 XPA1 XPB 65.1(14) . 2_766 ? AP1 XPA1 XPB 130.3(17) . 2_766 ? W3 XPA1 XPB 37.8(15) . 2_766 ? W3 XPA1 XPB 94.7(18) 2_666 2_766 ? XPM XPA1 XPB 74.3(13) . 2_766 ? O7 XPA1 XPB 85.4(14) . 2_766 ? W1 XPA1 XPB 48.8(11) . 2_766 ? W1 XPA1 XPB 125.5(17) 1_455 2_766 ? XPA1 XPA2 AP2 66(4) . . ? XPA1 XPA2 W4 73(3) . . ? AP2 XPA2 W4 139(4) . . ? XPA1 XPA2 XPA3 23(3) . . ? AP2 XPA2 XPA3 89(3) . . ? W4 XPA2 XPA3 50.6(17) . . ? XPA1 XPA2 AP1 73(4) . . ? AP2 XPA2 AP1 7.4(9) . . ? W4 XPA2 AP1 146(3) . . ? XPA3 XPA2 AP1 96(3) . . ? XPA1 XPA2 W3 74(3) . . ? AP2 XPA2 W3 128(3) . . ? W4 XPA2 W3 35.2(12) . . ? XPA3 XPA2 W3 60(2) . . ? AP1 XPA2 W3 133(3) . . ? XPA1 XPA2 W3 78(3) . 2_666 ? AP2 XPA2 W3 129(3) . 2_666 ? W4 XPA2 W3 34.5(12) . 2_666 ? XPA3 XPA2 W3 57(2) . 2_666 ? AP1 XPA2 W3 134(3) . 2_666 ? W3 XPA2 W3 70(2) . 2_666 ? XPA1 XPA2 XPM 173(5) . 1_565 ? AP2 XPA2 XPM 108(2) . 1_565 ? W4 XPA2 XPM 113(3) . 1_565 ? XPA3 XPA2 XPM 164(3) . 1_565 ? AP1 XPA2 XPM 100.5(18) . 1_565 ? W3 XPA2 XPM 109(2) . 1_565 ? W3 XPA2 XPM 109(2) 2_666 1_565 ? XPA1 XPA2 W1 94(3) . . ? AP2 XPA2 W1 115(3) . . ? W4 XPA2 W1 68.7(16) . . ? XPA3 XPA2 W1 89(3) . . ? AP1 XPA2 W1 115(2) . . ? W3 XPA2 W1 35.1(11) . . ? W3 XPA2 W1 102(2) 2_666 . ? XPM XPA2 W1 86.3(17) 1_565 . ? XPA1 XPA2 W1 98(3) . 1_455 ? AP2 XPA2 W1 113(3) . 1_455 ? W4 XPA2 W1 69.5(16) . 1_455 ? XPA3 XPA2 W1 84(3) . 1_455 ? AP1 XPA2 W1 114(2) . 1_455 ? W3 XPA2 W1 104(2) . 1_455 ? W3 XPA2 W1 36.2(12) 2_666 1_455 ? XPM XPA2 W1 87.3(18) 1_565 1_455 ? W1 XPA2 W1 131(3) . 1_455 ? XPA1 XPA2 O2 122(5) . . ? AP2 XPA2 O2 61.6(18) . . ? W4 XPA2 O2 149(3) . . ? XPA3 XPA2 O2 137(3) . . ? AP1 XPA2 O2 55.5(12) . . ? W3 XPA2 O2 163(3) . . ? W3 XPA2 O2 116.8(19) 2_666 . ? XPM XPA2 O2 54.8(9) 1_565 . ? W1 XPA2 O2 131.0(18) . . ? W1 XPA2 O2 80.7(13) 1_455 . ? XPA1 XPA2 O1 118(5) . . ? AP2 XPA2 O1 61.3(17) . . ? W4 XPA2 O1 149(2) . . ? XPA3 XPA2 O1 140(3) . . ? AP1 XPA2 O1 54.9(12) . . ? W3 XPA2 O1 116.6(19) . . ? W3 XPA2 O1 163(3) 2_666 . ? XPM XPA2 O1 54.9(9) 1_565 . ? W1 XPA2 O1 81.7(13) . . ? W1 XPA2 O1 130.8(18) 1_455 . ? O2 XPA2 O1 52.8(9) . . ? XPA1 XPA3 W4 88(4) . . ? XPA1 XPA3 XPA2 25(4) . . ? W4 XPA3 XPA2 64(2) . . ? XPA1 XPA3 W3 94(4) . 2_666 ? W4 XPA3 W3 39.8(17) . 2_666 ? XPA2 XPA3 W3 72(3) . 2_666 ? XPA1 XPA3 W3 84(4) . . ? W4 XPA3 W3 38.2(18) . . ? XPA2 XPA3 W3 69(3) . . ? W3 XPA3 W3 78(2) 2_666 . ? XPA1 XPA3 XPM 104(4) . . ? W4 XPA3 XPM 165(2) . . ? XPA2 XPA3 XPM 129(2) . . ? W3 XPA3 XPM 144(4) 2_666 . ? W3 XPA3 XPM 134(4) . . ? XPA1 XPA3 AP2 13(3) . . ? W4 XPA3 AP2 99.8(17) . . ? XPA2 XPA3 AP2 35.8(19) . . ? W3 XPA3 AP2 100(2) 2_666 . ? W3 XPA3 AP2 96(2) . . ? XPM XPA3 AP2 93.6(14) . . ? XPA1 XPA3 XPB 120(6) . 2_666 ? W4 XPA3 XPB 84(3) . 2_666 ? XPA2 XPA3 XPB 109(4) . 2_666 ? W3 XPA3 XPB 48(2) 2_666 2_666 ? W3 XPA3 XPB 119(3) . 2_666 ? XPM XPA3 XPB 96(3) . 2_666 ? AP2 XPA3 XPB 116(3) . 2_666 ? XPA1 XPA3 XPB 104(6) . 2_766 ? W4 XPA3 XPB 79(3) . 2_766 ? XPA2 XPA3 XPB 103(3) . 2_766 ? W3 XPA3 XPB 116(3) 2_666 2_766 ? W3 XPA3 XPB 45(2) . 2_766 ? XPM XPA3 XPB 90(3) . 2_766 ? AP2 XPA3 XPB 111(3) . 2_766 ? XPB XPA3 XPB 132.3(19) 2_666 2_766 ? XPA1 XPA3 AP1 19(3) . . ? W4 XPA3 AP1 106.3(14) . . ? XPA2 XPA3 AP1 42.3(19) . . ? W3 XPA3 AP1 105(2) 2_666 . ? W3 XPA3 AP1 100.7(19) . . ? XPM XPA3 AP1 87.1(11) . . ? AP2 XPA3 AP1 6.5(6) . . ? XPB XPA3 AP1 116(3) 2_666 . ? XPB XPA3 AP1 111(2) 2_766 . ? XPA1 XPA3 W1 117(5) . 2_666 ? W4 XPA3 W1 62(2) . 2_666 ? XPA2 XPA3 W1 98(3) . 2_666 ? W3 XPA3 W1 28.6(13) 2_666 2_666 ? W3 XPA3 W1 97(2) . 2_666 ? XPM XPA3 W1 117(3) . 2_666 ? AP2 XPA3 W1 119(3) . 2_666 ? XPB XPA3 W1 22.7(14) 2_666 2_666 ? XPB XPA3 W1 120.0(16) 2_766 2_666 ? AP1 XPA3 W1 122(2) . 2_666 ? XPA1 XPA3 XPA2 123(4) . 2_666 ? W4 XPA3 XPA2 35.4(11) . 2_666 ? XPA2 XPA3 XPA2 99(3) . 2_666 ? W3 XPA3 XPA2 50.2(16) 2_666 2_666 ? W3 XPA3 XPA2 51.2(16) . 2_666 ? XPM XPA3 XPA2 130.7(13) . 2_666 ? AP2 XPA3 XPA2 135(2) . 2_666 ? XPB XPA3 XPA2 71.4(19) 2_666 2_666 ? XPB XPA3 XPA2 69.2(19) 2_766 2_666 ? AP1 XPA3 XPA2 142(2) . 2_666 ? W1 XPA3 XPA2 52.2(12) 2_666 2_666 ? W1 XPB W3 53(2) . . ? W1 XPB W3 54(2) . 2_766 ? W3 XPB W3 67(2) . 2_766 ? W1 XPB W2 82(3) . . ? W3 XPB W2 120(3) . . ? W3 XPB W2 120(3) 2_766 . ? W1 XPB W2 174(3) . 2_776 ? W3 XPB W2 132(3) . 2_776 ? W3 XPB W2 129(3) 2_766 2_776 ? W2 XPB W2 91(2) . 2_776 ? W1 XPB XPA3 102(3) . 2_666 ? W3 XPB XPA3 54.2(19) . 2_666 ? W3 XPB XPA3 114(2) 2_766 2_666 ? W2 XPB XPA3 115(2) . 2_666 ? W2 XPB XPA3 81(2) 2_776 2_666 ? W1 XPB W1 64(2) . 2_766 ? W3 XPB W1 38.8(14) . 2_766 ? W3 XPB W1 37.3(13) 2_766 2_766 ? W2 XPB W1 146(4) . 2_766 ? W2 XPB W1 123(2) 2_776 2_766 ? XPA3 XPB W1 76.5(15) 2_666 2_766 ? W1 XPB BPSR 173(3) . 2_766 ? W3 XPB BPSR 123(2) . 2_766 ? W3 XPB BPSR 120(2) 2_766 2_766 ? W2 XPB BPSR 104(3) . 2_766 ? W2 XPB BPSR 13.0(11) 2_776 2_766 ? XPA3 XPB BPSR 76.4(19) 2_666 2_766 ? W1 XPB BPSR 109.8(19) 2_766 2_766 ? W1 XPB BPW 173(3) . 2_766 ? W3 XPB BPW 123(2) . 2_766 ? W3 XPB BPW 120(2) 2_766 2_766 ? W2 XPB BPW 104(3) . 2_766 ? W2 XPB BPW 13.0(11) 2_776 2_766 ? XPA3 XPB BPW 76.4(19) 2_666 2_766 ? W1 XPB BPW 109.8(19) 2_766 2_766 ? BPSR XPB BPW 0.0(7) 2_766 2_766 ? W1 XPB XPA3 100(3) . 2_766 ? W3 XPB XPA3 114(2) . 2_766 ? W3 XPB XPA3 51.6(18) 2_766 2_766 ? W2 XPB XPA3 110.1(19) . 2_766 ? W2 XPB XPA3 82(2) 2_776 2_766 ? XPA3 XPB XPA3 132.3(19) 2_666 2_766 ? W1 XPB XPA3 75.9(14) 2_766 2_766 ? BPSR XPB XPA3 77.3(17) 2_766 2_766 ? BPW XPB XPA3 77.3(17) 2_766 2_766 ? W1 XPB BPSR 75(2) . 1_565 ? W3 XPB BPSR 114(3) . 1_565 ? W3 XPB BPSR 115(2) 2_766 1_565 ? W2 XPB BPSR 7.1(17) . 1_565 ? W2 XPB BPSR 98.5(19) 2_776 1_565 ? XPA3 XPB BPSR 115.3(16) 2_666 1_565 ? W1 XPB BPSR 139(3) 2_766 1_565 ? BPSR XPB BPSR 111.5(17) 2_766 1_565 ? BPW XPB BPSR 111.5(17) 2_766 1_565 ? XPA3 XPB BPSR 111.2(14) 2_766 1_565 ? W1 XPB BPW 75(2) . 1_565 ? W3 XPB BPW 114(3) . 1_565 ? W3 XPB BPW 115(2) 2_766 1_565 ? W2 XPB BPW 7.1(17) . 1_565 ? W2 XPB BPW 98.5(19) 2_776 1_565 ? XPA3 XPB BPW 115.3(16) 2_666 1_565 ? W1 XPB BPW 139(3) 2_766 1_565 ? BPSR XPB BPW 111.5(17) 2_766 1_565 ? BPW XPB BPW 111.5(17) 2_766 1_565 ? XPA3 XPB BPW 111.2(14) 2_766 1_565 ? BPSR XPB BPW 0.0(10) 1_565 1_565 ? XPB W1 W3 90(3) . . ? XPB W1 W3 88(3) . 2_766 ? W3 W1 W3 87(2) . 2_766 ? XPB W1 W1 89(3) . 2_766 ? W3 W1 W1 44.3(15) . 2_766 ? W3 W1 W1 42.5(13) 2_766 2_766 ? XPB W1 W2 68(3) . . ? W3 W1 W2 133(2) . . ? W3 W1 W2 131(2) 2_766 . ? W1 W1 W2 157(3) 2_766 . ? XPB W1 XPB 116(2) . 2_766 ? W3 W1 XPB 50.3(17) . 2_766 ? W3 W1 XPB 49.8(17) 2_766 2_766 ? W1 W1 XPB 27.8(14) 2_766 2_766 ? W2 W1 XPB 175(3) . 2_766 ? XPB W1 XPA2 111(3) . . ? W3 W1 XPA2 61.0(19) . . ? W3 W1 XPA2 141(2) 2_766 . ? W1 W1 XPA2 102.5(16) 2_766 . ? W2 W1 XPA2 88.2(16) . . ? XPB W1 XPA2 91.6(17) 2_766 . ? XPB W1 W4 89(2) . . ? W3 W1 W4 21.3(13) . . ? W3 W1 W4 108.0(16) 2_766 . ? W1 W1 W4 65.5(9) 2_766 . ? W2 W1 W4 114.0(13) . . ? XPB W1 W4 68.8(10) 2_766 . ? XPA2 W1 W4 42.7(11) . . ? XPB W1 XPA2 112(3) . 1_655 ? W3 W1 XPA2 140(2) . 1_655 ? W3 W1 XPA2 62.1(18) 2_766 1_655 ? W1 W1 XPA2 101.1(15) 2_766 1_655 ? W2 W1 XPA2 86.6(16) . 1_655 ? XPB W1 XPA2 89.8(17) 2_766 1_655 ? XPA2 W1 XPA2 131(3) . 1_655 ? W4 W1 XPA2 155.5(18) . 1_655 ? XPB W1 W4 90(2) . 1_655 ? W3 W1 W4 108.5(16) . 1_655 ? W3 W1 W4 21.8(12) 2_766 1_655 ? W1 W1 W4 64.2(8) 2_766 1_655 ? W2 W1 W4 112.0(13) . 1_655 ? XPB W1 W4 67.1(10) 2_766 1_655 ? XPA2 W1 W4 155.6(18) . 1_655 ? W4 W1 W4 129.7(8) . 1_655 ? XPA2 W1 W4 42.4(11) 1_655 1_655 ? XPB W1 BPW 81(2) . 1_565 ? W3 W1 BPW 136.5(17) . 1_565 ? W3 W1 BPW 134.6(17) 2_766 1_565 ? W1 W1 BPW 169(2) 2_766 1_565 ? W2 W1 BPW 12.6(14) . 1_565 ? XPB W1 BPW 163(2) 2_766 1_565 ? XPA2 W1 BPW 83.0(12) . 1_565 ? W4 W1 BPW 115.6(7) . 1_565 ? XPA2 W1 BPW 81.6(12) 1_655 1_565 ? W4 W1 BPW 113.8(8) 1_655 1_565 ? XPB W1 BPSR 81(2) . 1_565 ? W3 W1 BPSR 136.5(17) . 1_565 ? W3 W1 BPSR 134.6(17) 2_766 1_565 ? W1 W1 BPSR 169(2) 2_766 1_565 ? W2 W1 BPSR 12.6(14) . 1_565 ? XPB W1 BPSR 163(2) 2_766 1_565 ? XPA2 W1 BPSR 83.0(12) . 1_565 ? W4 W1 BPSR 115.6(7) . 1_565 ? XPA2 W1 BPSR 81.6(12) 1_655 1_565 ? W4 W1 BPSR 113.8(8) 1_655 1_565 ? BPW W1 BPSR 0.0(8) 1_565 1_565 ? BPSR W2 BPW 0.0(6) 1_565 1_565 ? BPSR W2 XPB 150(7) 1_565 . ? BPW W2 XPB 150(7) 1_565 . ? BPSR W2 XPB 121(6) 1_565 2_776 ? BPW W2 XPB 121(6) 1_565 2_776 ? XPB W2 XPB 89(3) . 2_776 ? BPSR W2 W1 120(6) 1_565 . ? BPW W2 W1 120(6) 1_565 . ? XPB W2 W1 29.6(16) . . ? XPB W2 W1 118(2) 2_776 . ? BPSR W2 XPM 77(4) 1_565 1_665 ? BPW W2 XPM 77(4) 1_565 1_665 ? XPB W2 XPM 102.5(19) . 1_665 ? XPB W2 XPM 96(2) 2_776 1_665 ? W1 W2 XPM 97.5(17) . 1_665 ? BPSR W2 XPM 77(4) 1_565 1_565 ? BPW W2 XPM 77(4) 1_565 1_565 ? XPB W2 XPM 99.8(18) . 1_565 ? XPB W2 XPM 97(2) 2_776 1_565 ? W1 W2 XPM 95.7(16) . 1_565 ? XPM W2 XPM 154(2) 1_665 1_565 ? BPSR W2 O2 42(4) 1_565 1_655 ? BPW W2 O2 42(4) 1_565 1_655 ? XPB W2 O2 112(3) . 1_655 ? XPB W2 O2 147(2) 2_776 1_655 ? W1 W2 O2 85.4(19) . 1_655 ? XPM W2 O2 55.9(10) 1_665 1_655 ? XPM W2 O2 103.7(18) 1_565 1_655 ? BPSR W2 XPA3 92(4) 1_565 1_665 ? BPW W2 XPA3 92(4) 1_565 1_665 ? XPB W2 XPA3 109(2) . 1_665 ? XPB W2 XPA3 53.4(18) 2_776 1_665 ? W1 W2 XPA3 125.0(19) . 1_665 ? XPM W2 XPA3 44.5(14) 1_665 1_665 ? XPM W2 XPA3 137(2) 1_565 1_665 ? O2 W2 XPA3 94.9(15) 1_655 1_665 ? BPSR W2 W2 166(7) 1_565 2_776 ? BPW W2 W2 166(7) 1_565 2_776 ? XPB W2 W2 44.5(19) . 2_776 ? XPB W2 W2 44.1(17) 2_776 2_776 ? W1 W2 W2 74.1(17) . 2_776 ? XPM W2 W2 103(2) 1_665 2_776 ? XPM W2 W2 101(2) 1_565 2_776 ? O2 W2 W2 149(2) 1_655 2_776 ? XPA3 W2 W2 79(2) 1_665 2_776 ? BPSR W2 XPA3 92(4) 1_565 1_565 ? BPW W2 XPA3 92(4) 1_565 1_565 ? XPB W2 XPA3 106(2) . 1_565 ? XPB W2 XPA3 55.9(18) 2_776 1_565 ? W1 W2 XPA3 121.3(17) . 1_565 ? XPM W2 XPA3 139(2) 1_665 1_565 ? XPM W2 XPA3 41.8(13) 1_565 1_565 ? O2 W2 XPA3 133.0(16) 1_655 1_565 ? XPA3 W2 XPA3 98(2) 1_665 1_565 ? W2 W2 XPA3 78.2(19) 2_776 1_565 ? BPSR W2 W1 124(6) 1_565 2_776 ? BPW W2 W1 124(6) 1_565 2_776 ? XPB W2 W1 86(2) . 2_776 ? XPB W2 W1 2.2(11) 2_776 2_776 ? W1 W2 W1 116.0(18) . 2_776 ? XPM W2 W1 97.0(16) 1_665 2_776 ? XPM W2 W1 96.7(16) 1_565 2_776 ? O2 W2 W1 148.8(15) 1_655 2_776 ? XPA3 W2 W1 54.5(15) 1_665 2_776 ? W2 W2 W1 41.9(15) 2_776 2_776 ? XPA3 W2 W1 56.5(14) 1_565 2_776 ? W4 W3 W1 134(3) . . ? W4 W3 W1 132(2) . 2_766 ? W1 W3 W1 93(2) . 2_766 ? W4 W3 XPB 122(3) . . ? W1 W3 XPB 37.7(18) . . ? W1 W3 XPB 91(2) 2_766 . ? W4 W3 XPB 125(3) . 2_766 ? W1 W3 XPB 92(2) . 2_766 ? W1 W3 XPB 37.3(18) 2_766 2_766 ? XPB W3 XPB 113(2) . 2_766 ? W4 W3 XPA3 52(2) . 2_666 ? W1 W3 XPA3 110(3) . 2_666 ? W1 W3 XPA3 116(3) 2_766 2_666 ? XPB W3 XPA3 78(3) . 2_666 ? XPB W3 XPA3 147(2) 2_766 2_666 ? W4 W3 W3 176(4) . 2_766 ? W1 W3 W3 47.6(14) . 2_766 ? W1 W3 W3 45.6(15) 2_766 2_766 ? XPB W3 W3 57(2) . 2_766 ? XPB W3 W3 56(2) 2_766 2_766 ? XPA3 W3 W3 125(4) 2_666 2_766 ? W4 W3 XPA3 50(2) . . ? W1 W3 XPA3 122(3) . . ? W1 W3 XPA3 114(3) 2_766 . ? XPB W3 XPA3 150(2) . . ? XPB W3 XPA3 84(3) 2_766 . ? XPA3 W3 XPA3 102(2) 2_666 . ? W3 W3 XPA3 133(4) 2_766 . ? W4 W3 XPA1 56.8(17) . . ? W1 W3 XPA1 98(2) . . ? W1 W3 XPA1 132(3) 2_766 . ? XPB W3 XPA1 124(2) . . ? XPB W3 XPA1 96(3) 2_766 . ? XPA3 W3 XPA1 103(3) 2_666 . ? W3 W3 XPA1 127(3) 2_766 . ? XPA3 W3 XPA1 26.4(10) . . ? W4 W3 XPA2 55.9(18) . . ? W1 W3 XPA2 84(2) . . ? W1 W3 XPA2 157(3) 2_766 . ? XPB W3 XPA2 100(2) . . ? XPB W3 XPA2 120(3) 2_766 . ? XPA3 W3 XPA2 86(2) 2_666 . ? W3 W3 XPA2 127(3) 2_766 . ? XPA3 W3 XPA2 51.2(18) . . ? XPA1 W3 XPA2 27.7(16) . . ? W4 W3 XPA2 54.4(17) . 2_666 ? W1 W3 XPA2 154(3) . 2_666 ? W1 W3 XPA2 82(2) 2_766 2_666 ? XPB W3 XPA2 116(3) . 2_666 ? XPB W3 XPA2 99(2) 2_766 2_666 ? XPA3 W3 XPA2 51.3(18) 2_666 2_666 ? W3 W3 XPA2 122(3) 2_766 2_666 ? XPA3 W3 XPA2 83(2) . 2_666 ? XPA1 W3 XPA2 104(2) . 2_666 ? XPA2 W3 XPA2 110(2) . 2_666 ? W4 W3 XPA1 53.3(17) . 2_666 ? W1 W3 XPA1 130(3) . 2_666 ? W1 W3 XPA1 96(2) 2_766 2_666 ? XPB W3 XPA1 93(3) . 2_666 ? XPB W3 XPA1 123(2) 2_766 2_666 ? XPA3 W3 XPA1 25.3(10) 2_666 2_666 ? W3 W3 XPA1 123(3) 2_766 2_666 ? XPA3 W3 XPA1 98(2) . 2_666 ? XPA1 W3 XPA1 110.2(18) . 2_666 ? XPA2 W3 XPA1 103(2) . 2_666 ? XPA2 W3 XPA1 26.8(16) 2_666 2_666 ? W3 W4 W3 180.0 . 2_666 ? W3 W4 XPA3 88(3) . 2_666 ? W3 W4 XPA3 92(3) 2_666 2_666 ? W3 W4 XPA3 92(3) . . ? W3 W4 XPA3 88(3) 2_666 . ? XPA3 W4 XPA3 180.000(14) 2_666 . ? W3 W4 XPA1 87(2) . . ? W3 W4 XPA1 93(2) 2_666 . ? XPA3 W4 XPA1 147.8(12) 2_666 . ? XPA3 W4 XPA1 32.2(12) . . ? W3 W4 XPA1 93(2) . 2_666 ? W3 W4 XPA1 87(2) 2_666 2_666 ? XPA3 W4 XPA1 32.2(12) 2_666 2_666 ? XPA3 W4 XPA1 147.8(12) . 2_666 ? XPA1 W4 XPA1 180.0 . 2_666 ? W3 W4 XPA2 91(2) . 2_666 ? W3 W4 XPA2 89(2) 2_666 2_666 ? XPA3 W4 XPA2 65.3(19) 2_666 2_666 ? XPA3 W4 XPA2 114.7(19) . 2_666 ? XPA1 W4 XPA2 146.6(19) . 2_666 ? XPA1 W4 XPA2 33.4(19) 2_666 2_666 ? W3 W4 XPA2 89(2) . . ? W3 W4 XPA2 91(2) 2_666 . ? XPA3 W4 XPA2 114.7(19) 2_666 . ? XPA3 W4 XPA2 65.3(19) . . ? XPA1 W4 XPA2 33.4(19) . . ? XPA1 W4 XPA2 146.6(19) 2_666 . ? XPA2 W4 XPA2 180(3) 2_666 . ? W3 W4 W1 155.6(14) . 2_666 ? W3 W4 W1 24.4(14) 2_666 2_666 ? XPA3 W4 W1 95(3) 2_666 2_666 ? XPA3 W4 W1 85(3) . 2_666 ? XPA1 W4 W1 102.0(12) . 2_666 ? XPA1 W4 W1 78.0(12) 2_666 2_666 ? XPA2 W4 W1 68.6(14) 2_666 2_666 ? XPA2 W4 W1 111.4(14) . 2_666 ? W3 W4 W1 24.4(14) . . ? W3 W4 W1 155.6(14) 2_666 . ? XPA3 W4 W1 85(3) 2_666 . ? XPA3 W4 W1 95(3) . . ? XPA1 W4 W1 78.0(12) . . ? XPA1 W4 W1 102.0(12) 2_666 . ? XPA2 W4 W1 111.4(14) 2_666 . ? XPA2 W4 W1 68.6(14) . . ? W1 W4 W1 180.0 2_666 . ? W3 W4 W1 25.9(15) . 2_766 ? W3 W4 W1 154.1(15) 2_666 2_766 ? XPA3 W4 W1 89(3) 2_666 2_766 ? XPA3 W4 W1 91(3) . 2_766 ? XPA1 W4 W1 100.1(11) . 2_766 ? XPA1 W4 W1 79.9(11) 2_666 2_766 ? XPA2 W4 W1 68.1(15) 2_666 2_766 ? XPA2 W4 W1 111.9(15) . 2_766 ? W1 W4 W1 129.7(8) 2_666 2_766 ? W1 W4 W1 50.3(8) . 2_766 ? W3 W4 W1 154.1(15) . 1_455 ? W3 W4 W1 25.9(15) 2_666 1_455 ? XPA3 W4 W1 91(3) 2_666 1_455 ? XPA3 W4 W1 89(3) . 1_455 ? XPA1 W4 W1 79.9(11) . 1_455 ? XPA1 W4 W1 100.1(11) 2_666 1_455 ? XPA2 W4 W1 111.9(15) 2_666 1_455 ? XPA2 W4 W1 68.1(15) . 1_455 ? W1 W4 W1 50.3(8) 2_666 1_455 ? W1 W4 W1 129.7(8) . 1_455 ? W1 W4 W1 180.0 2_766 1_455 ? _refine_diff_density_max 1.828 _refine_diff_density_min -0.984 _refine_diff_density_rms 0.268 _shelxl_version_number 2014-3 _shelx_res_file ; TITL p-1 in P-1 CELL 0.71073 5.46380 7.16140 15.57270 90.0000 95.7500 90.0000 ZERR 1.00 0.00109 0.00143 0.00311 0.0300 0.0300 0.0300 LATT 1 SFAC O F NA SI TI NB BA SR K CA MN H UNIT 24.52 .75 4.26 4.03 1.27 1.62 .07 .19 .05 .07 .21 15.11 L.S. 6 ACTA BOND OMIT -3 50.0 FMAP 2 PLAN 20 BIND AP1 AP2 EADP AP1 AP2 EXYZ BPW BPSR EADP BPW BPSR EADP BPW W2 DFIX 2.6716 0.001 AP2 XPA3 BIND M11 M12 CONN 12 2.0 XPM CONN 12 2.0 XPA1 CONN 12 2.0 XPA2 CONN 12 2.0 XPA3 CONN 12 2.0 BPW CONN 12 2.0 BPSR CONN 12 2.0 XPB CONN 12 2.0 W1 CONN 12 2.0 W2 CONN 12 2.0 W3 CONN 12 2.0 W4 WGHT 0.083700 9.950000 FVAR 0.58825 0.90634 1.15890 MH 6 0.409860 -0.000675 0.197358 21.00000 0.00126 0.00387 = 0.01945 0.00058 0.00056 -0.00010 M11 5 0.037203 0.500410 0.011787 10.33686 0.00437 M12 5 0.000000 0.500000 0.000000 10.16089 0.00298 SI1 4 0.904647 0.710821 0.177080 11.00000 0.00445 0.00286 = 0.01752 0.00173 -0.00017 -0.00151 SI2 4 0.904871 0.287512 0.176812 11.00000 0.00435 0.00189 = 0.01761 0.00014 0.00012 0.00016 M2 3 0.000000 0.000000 0.000000 10.50000 0.00645 0.01545 = 0.02193 0.00142 -0.00761 -0.00080 M3 3 0.500245 0.743124 -0.000220 31.00000 0.00366 0.01424 = 0.02477 0.00294 -0.00488 -0.00099 AP1 3 0.416282 0.499408 0.227292 10.70000 0.00657 0.00343 = 0.03579 -0.00107 0.00954 -0.00011 AP2 7 0.428786 0.499757 0.272948 0.07692 0.00657 0.00343 = 0.03579 -0.00107 0.00954 -0.00011 BPW 1 0.956987 0.001523 0.333357 10.48500 0.04958 0.06769 = 0.04901 0.00776 0.00634 -0.00421 BPSR 8 0.956987 0.001523 0.333357 10.04500 0.04958 0.06769 = 0.04901 0.00776 0.00634 -0.00421 O1 1 0.668736 0.805455 0.212164 11.00000 0.01327 0.02129 = 0.02511 0.00435 0.00711 0.01306 O2 1 0.159399 0.808426 0.216436 11.00000 0.01955 0.01637 = 0.02277 -0.00034 -0.00027 -0.01365 O3 1 0.879506 0.701710 0.073397 11.00000 0.00600 0.00540 = 0.02041 0.00196 0.00332 0.00364 O4 1 0.915280 0.498543 0.216431 11.00000 0.02672 0.00404 = 0.02522 0.00513 0.00290 -0.00315 O5 1 0.878606 0.297489 0.072452 11.00000 0.00968 O6 1 0.158703 0.189789 0.214853 11.00000 0.02036 0.01883 = 0.02587 0.00144 0.00127 0.00981 O7 1 0.669743 0.192019 0.212361 11.00000 0.01342 0.01669 = 0.02900 -0.00715 0.00846 -0.01279 XOM 1 0.372893 -0.000328 0.083517 11.00000 0.00861 0.01099 = 0.01846 -0.00294 -0.00085 0.00075 XOA 2 0.314474 0.500893 0.072435 10.93056 0.01922 0.02326 = 0.03429 0.00826 0.00331 0.00083 XPM 1 0.458009 -0.001460 0.344658 11.00000 0.03143 0.04122 = 0.02792 -0.00529 0.00605 -0.00126 XPA1 1 0.468271 0.413783 0.365217 10.42000 0.07949 XPA2 1 0.458962 0.588493 0.365138 10.28000 0.07289 XPA3 1 0.457142 0.304202 0.419707 10.12000 0.05427 XPB 1 0.996292 0.754798 0.507387 10.23000 0.04104 W1 1 0.980681 0.630112 0.443236 10.41000 0.01464 0.06330 = 0.05439 0.01354 0.00531 0.01296 W2 1 0.971380 0.981673 0.383919 10.29000 0.04958 0.06769 = 0.04901 0.00776 0.00634 -0.00421 W3 1 0.777505 0.498854 0.497250 10.29000 0.05475 0.03635 = 0.07393 0.01206 0.01477 -0.00244 W4 1 0.500000 0.500000 0.500000 10.11000 0.04018 HKLF 4 REM p-1 in P-1 REM R1 = 0.0726 for 1496 Fo > 4sig(Fo) and 0.0790 for all 1650 data REM 195 parameters refined using 1 restraints END WGHT 0.0840 10.1084 REM Highest difference peak 1.828, deepest hole -0.984, 1-sigma level 0.268 Q1 1 0.4755 -0.1094 0.4253 11.00000 0.05 1.83 Q2 1 0.6857 0.0704 0.4004 11.00000 0.05 1.53 Q3 1 0.6831 -0.0667 0.4047 11.00000 0.05 1.51 Q4 1 0.6714 0.9985 0.5001 11.00000 0.05 1.40 Q5 1 0.2662 -0.0824 0.4019 11.00000 0.05 1.37 Q6 1 1.0234 0.6623 0.5946 11.00000 0.05 1.31 Q7 1 0.4711 0.1293 0.4735 11.00000 0.05 1.28 Q8 1 0.2611 0.0736 0.4067 11.00000 0.05 1.13 Q9 1 1.2440 0.8165 0.4587 11.00000 0.05 0.96 Q10 1 0.7083 0.8115 0.4620 11.00000 0.05 0.94 Q11 1 0.4077 0.1988 0.4132 11.00000 0.05 0.91 Q12 1 1.0167 0.8899 0.5348 11.00000 0.05 0.90 Q13 1 1.1475 0.7734 0.4178 11.00000 0.05 0.85 Q14 1 0.9819 0.7204 0.4005 11.00000 0.05 0.85 Q15 1 0.8808 0.7634 0.4192 11.00000 0.05 0.82 Q16 1 0.7570 0.4114 0.4014 11.00000 0.05 0.79 Q17 1 0.8358 0.7747 0.5887 11.00000 0.05 0.77 Q18 1 0.9360 0.4935 0.3827 11.00000 0.05 0.74 Q19 1 0.7272 0.5794 0.4305 11.00000 0.05 0.74 Q20 1 0.4452 0.2758 0.5350 11.00000 0.05 0.73 ; _shelx_res_checksum 7189 _shelx_hkl_file ; 1 0 0 61.69 7.60 1 0 0 60.49 8.40 -1 0 0 84.49 7.90 2 0 0 3602.34 274.17 2 0 0 3630.04 270.07 -2 0 0 3774.72 273.67 -2 0 0 3925.71 270.27 -3 0 0 14.90 6.50 3 0 0 13.70 6.20 -3 0 0 23.40 6.50 -4 0 0 863.31 66.29 4 0 0 838.42 66.59 -4 0 0 903.91 66.09 4 0 0 821.92 65.69 5 0 0 6.80 9.70 -5 0 0 13.00 9.80 5 0 0 11.30 9.40 -6 0 0 303.77 30.50 6 0 0 319.87 30.30 -7 0 0 71.19 17.80 7 0 0 95.69 17.50 -8 0 0 153.08 24.10 0 1 0 360.46 26.70 0 1 0 354.26 26.30 1 -1 0 1846.92 133.69 -1 -1 0 1908.71 133.59 1 -1 0 1866.51 133.69 1 -1 0 1839.42 135.69 -1 -1 0 1957.30 135.19 1 1 0 1608.94 133.59 -1 1 0 1981.50 133.89 1 1 0 1791.92 134.99 1 1 0 1735.33 135.39 1 1 0 2002.50 133.59 -1 1 0 1859.11 135.49 -1 1 0 1731.73 135.69 2 -1 0 22.30 7.10 2 -1 0 22.20 5.30 -2 -1 0 25.10 4.90 -2 -1 0 21.80 5.70 -2 1 0 15.50 6.20 2 1 0 31.40 4.60 -2 1 0 25.20 6.10 2 1 0 17.70 5.80 2 1 0 31.90 6.90 3 -1 0 37.60 9.90 3 -1 0 43.60 8.50 -3 -1 0 65.19 8.10 -3 -1 0 44.20 8.50 -3 1 0 61.29 9.80 3 1 0 47.20 8.80 -3 1 0 61.79 9.00 4 -1 0 178.98 18.30 -4 -1 0 161.18 17.00 4 -1 0 159.88 18.70 -4 -1 0 145.99 18.40 -4 1 0 176.78 19.40 4 1 0 150.78 18.10 -4 1 0 186.98 18.70 4 1 0 159.48 18.40 -5 -1 0 484.85 41.40 5 -1 0 526.75 43.00 5 -1 0 517.55 42.40 -5 1 0 508.55 43.60 -5 1 0 515.05 42.20 5 1 0 465.65 41.50 5 1 0 499.05 42.10 -6 -1 0 80.19 15.90 6 -1 0 86.39 16.50 6 1 0 76.19 15.80 6 1 0 101.39 15.20 -6 1 0 79.49 16.50 -7 -1 0 85.79 19.40 7 -1 0 146.39 21.30 -7 1 0 155.58 20.70 -8 -1 0 25.80 16.00 8 -1 0 -10.30 15.40 -8 1 0 -1.80 15.20 0 2 0 911.41 65.49 0 2 0 840.02 64.79 -1 -2 0 2004.40 147.19 1 -2 0 1830.82 147.69 -1 2 0 2250.57 146.39 1 2 0 1993.70 145.49 1 2 0 1964.30 145.89 -1 2 0 2007.20 145.59 2 -2 0 824.02 59.39 2 -2 0 766.02 60.39 -2 -2 0 739.93 59.19 2 2 0 825.82 59.29 -2 2 0 847.02 60.09 2 2 0 750.02 59.49 -2 2 0 913.21 60.89 2 2 0 721.53 58.69 3 -2 0 1339.17 107.69 -3 -2 0 1641.04 108.39 -3 -2 0 1545.15 107.79 3 -2 0 1198.78 108.89 3 -2 0 1339.67 107.69 -3 2 0 1216.98 109.29 3 2 0 1648.34 108.09 -3 2 0 1317.57 108.19 3 2 0 1594.04 108.29 -3 2 0 1505.65 108.99 3 2 0 1478.75 107.39 3 2 0 1596.64 107.49 4 -2 0 24.80 9.70 -4 -2 0 16.40 7.00 4 -2 0 13.60 8.80 4 -2 0 3.50 8.90 4 2 0 14.20 8.60 4 2 0 9.30 5.20 -4 2 0 3.40 10.10 4 2 0 -1.00 7.60 -4 2 0 15.80 8.50 -5 -2 0 2143.89 158.98 5 -2 0 2141.09 159.98 5 2 0 2373.66 157.98 -5 2 0 1880.71 158.68 5 2 0 2262.17 157.88 -5 2 0 1922.31 158.78 -6 -2 0 259.87 26.00 6 -2 0 243.88 27.50 -6 2 0 235.48 26.20 6 2 0 267.37 27.10 -7 -2 0 435.66 37.20 7 -2 0 347.37 37.60 -7 2 0 367.26 36.20 8 -2 0 20.60 17.30 -8 -2 0 42.30 17.50 0 3 0 536.65 40.40 0 3 0 509.65 39.30 1 -3 0 79.49 10.30 -1 3 0 97.59 10.10 1 3 0 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97.69 16.30 -1 -2 17 199.18 21.70 0 -2 17 235.08 24.00 1 -2 17 22.10 11.80 2 -2 17 50.19 14.20 3 -2 17 49.50 15.30 4 -2 17 106.29 20.10 5 -2 17 10.20 15.20 -6 -3 17 27.30 18.40 -5 -3 17 84.79 19.30 -4 -3 17 145.69 22.30 -3 -3 17 12.00 13.20 -2 -3 17 169.88 21.70 -1 -3 17 142.09 19.90 0 -3 17 3.60 11.40 1 -3 17 62.19 14.80 2 -3 17 42.20 15.20 3 -3 17 125.89 20.90 4 -3 17 105.99 21.00 -4 -4 17 35.80 15.70 -3 -4 17 9.90 13.60 -2 -4 17 10.80 12.30 -1 -4 17 249.78 27.40 0 -4 17 -0.60 12.70 1 -4 17 13.10 13.80 2 -4 17 130.09 21.30 3 -4 17 85.09 19.40 4 -4 17 32.30 17.40 5 5 -17 6.40 21.30 4 5 -17 45.30 21.80 3 5 -17 31.70 23.00 -2 -5 17 218.98 27.50 2 5 -17 259.67 37.70 -1 -5 17 4.30 13.80 1 5 -17 -18.50 26.40 0 -5 17 373.46 36.30 1 -5 17 21.40 14.50 2 -5 17 5.70 15.30 3 -5 17 90.69 21.40 4 6 -17 50.99 23.00 3 6 -17 97.29 26.30 2 6 -17 49.10 26.70 1 6 -17 275.47 41.60 0 6 -17 34.60 30.60 -1 6 -17 59.59 30.20 -2 6 -17 101.29 33.10 -3 6 -17 73.09 33.60 3 7 -17 25.60 23.00 2 7 -17 116.29 29.20 1 7 -17 105.09 31.50 0 7 -17 -9.70 27.70 -1 7 -17 17.10 30.30 -2 7 -17 75.29 37.20 -6 0 18 164.08 24.90 -5 0 18 68.19 16.70 -4 0 18 125.89 18.50 -3 0 18 128.39 17.20 -6 -1 18 33.90 17.70 -6 1 18 41.90 16.50 -5 -1 18 128.69 21.30 -4 -1 18 50.59 15.10 -3 -1 18 30.50 12.20 -2 -1 18 31.40 11.50 -1 -1 18 54.19 12.30 0 -1 18 252.17 24.40 1 -1 18 105.39 15.40 2 -1 18 96.19 15.10 3 -1 18 14.50 12.40 4 -1 18 19.70 13.90 -5 -2 18 7.90 15.00 -4 -2 18 263.17 29.10 -3 -2 18 88.19 16.90 -2 -2 18 150.88 19.90 -1 -2 18 369.56 33.20 0 -2 18 137.09 18.70 1 -2 18 49.10 14.00 2 -2 18 207.98 23.70 3 -2 18 6.70 14.10 4 -2 18 13.30 15.60 -5 -3 18 108.09 21.80 -4 -3 18 6.30 14.10 -3 -3 18 106.79 19.10 -2 -3 18 23.30 13.00 -1 -3 18 1.60 12.70 0 -3 18 225.88 25.10 1 -3 18 312.97 30.90 2 -3 18 0.30 13.20 3 -3 18 49.80 17.20 4 -3 18 207.68 27.90 -5 -4 18 35.90 17.20 -4 -4 18 79.19 19.40 -3 -4 18 35.40 15.80 -2 -4 18 -6.40 11.60 -1 -4 18 63.79 16.90 0 -4 18 6.50 13.20 1 -4 18 126.59 20.10 2 -4 18 1.00 13.10 3 -4 18 -6.00 14.10 4 -4 18 13.70 16.80 4 5 -18 151.58 29.10 -3 -5 18 3.20 14.30 3 5 -18 18.60 22.80 -2 -5 18 13.30 13.70 -1 -5 18 105.69 20.50 0 -5 18 109.09 20.60 1 -5 18 10.00 13.70 2 -5 18 155.38 24.30 3 -5 18 21.00 16.90 3 6 -18 -17.00 22.50 2 6 -18 -3.30 25.10 1 6 -18 104.89 32.30 0 6 -18 1.30 30.50 -1 6 -18 134.89 36.40 -2 6 -18 57.79 31.40 2 7 -18 65.29 27.20 1 7 -18 -44.40 24.90 0 7 -18 64.39 31.90 -1 7 -18 174.68 39.10 -5 0 19 25.80 13.60 -4 0 19 51.89 13.80 -5 -1 19 33.80 16.30 -4 -1 19 10.50 13.00 -3 -1 19 97.99 16.40 -2 -1 19 119.59 17.30 -1 -1 19 27.50 11.20 0 -1 19 -2.40 9.40 2 -1 19 210.88 22.70 3 -1 19 64.89 14.50 4 -1 19 32.50 14.90 -5 -2 19 13.00 15.70 -4 -2 19 31.00 15.10 -3 -2 19 -3.20 12.50 -2 -2 19 263.17 27.40 -1 -2 19 118.49 17.40 0 -2 19 1.20 11.60 1 -2 19 156.98 20.70 2 -2 19 47.10 13.90 3 -2 19 14.40 14.20 4 -2 19 139.79 22.50 -5 -3 19 -1.00 15.20 -4 -3 19 82.09 19.00 -3 -3 19 300.87 31.60 -2 -3 19 3.30 12.40 -1 -3 19 247.08 26.70 0 -3 19 142.09 20.60 1 -3 19 40.10 15.30 2 -3 19 53.59 15.90 3 -3 19 235.98 28.10 4 -3 19 4.40 15.60 -4 -4 19 93.39 21.20 -3 -4 19 92.59 19.20 -2 -4 19 53.79 16.00 -1 -4 19 29.60 15.50 0 -4 19 5.30 12.70 1 -4 19 26.70 14.60 2 -4 19 11.60 13.30 3 -4 19 160.48 24.80 -3 -5 19 52.09 18.30 -2 -5 19 148.29 22.90 -1 -5 19 -11.30 13.60 0 -5 19 41.10 16.00 1 -5 19 38.10 17.50 2 -5 19 348.87 36.20 3 6 -19 65.19 26.60 2 6 -19 29.80 28.70 1 6 -19 -15.50 28.40 0 6 -19 16.60 31.90 -1 6 -19 108.79 35.20 -5 0 20 207.68 24.70 -5 -1 20 -5.40 14.50 -4 -1 20 43.70 14.90 -3 -1 20 15.40 11.60 -2 -1 20 69.49 13.90 -1 -1 20 128.99 17.10 -5 -2 20 2.20 15.20 -4 -2 20 15.30 14.40 -3 -2 20 25.80 13.90 -2 -2 20 52.99 14.40 -1 -2 20 7.70 11.90 0 -2 20 231.48 25.20 1 -2 20 35.50 13.40 2 -2 20 34.70 14.30 3 -2 20 -17.80 12.60 -4 -3 20 19.30 15.10 -3 -3 20 5.70 14.00 -2 -3 20 11.90 13.80 -1 -3 20 226.68 25.70 0 -3 20 37.60 15.40 1 -3 20 83.49 17.30 2 -3 20 -5.30 13.70 3 -3 20 29.80 16.30 -4 -4 20 17.40 16.60 -3 -4 20 21.60 16.00 -2 -4 20 75.19 17.90 -1 -4 20 127.09 21.10 0 -4 20 41.30 16.10 1 -4 20 82.49 19.00 2 -4 20 -0.40 13.20 -3 -5 20 17.70 16.60 -2 -5 20 115.99 21.40 -1 -5 20 20.90 16.20 0 -5 20 207.78 27.30 1 -5 20 -4.00 14.60 2 -5 20 10.90 15.30 -4 -1 21 90.89 17.40 -3 -1 21 18.50 12.50 -4 -2 21 114.79 20.50 -3 -2 21 20.20 13.40 -2 -2 21 20.40 13.10 -1 -2 21 -7.00 11.60 0 -2 21 102.09 16.80 1 -2 21 8.50 12.60 2 -2 21 103.29 18.00 -4 -3 21 53.39 17.40 -3 -3 21 100.29 19.80 -2 -3 21 20.50 14.20 -1 -3 21 31.10 13.70 0 -3 21 57.89 16.40 1 -3 21 131.79 20.60 2 -3 21 -4.60 14.60 -3 -4 21 147.89 24.20 -2 -4 21 32.10 16.10 -1 -4 21 18.20 14.10 0 -4 21 0.60 14.20 1 -4 21 48.70 18.00 2 -4 21 17.10 16.20 -2 -5 21 60.89 18.80 -1 -5 21 -19.70 14.40 0 -5 21 27.40 16.90 -3 -2 22 35.60 14.20 -2 -2 22 66.29 15.80 -1 -2 22 14.90 12.70 0 -2 22 43.40 13.10 2 -2 22 -3.70 12.10 -3 -3 22 43.60 16.70 -2 -3 22 4.20 14.60 -1 -3 22 82.69 17.60 0 -3 22 3.80 13.30 1 -3 22 6.60 14.60 -2 -4 22 -10.00 15.00 -1 -4 22 60.79 17.20 0 -4 22 5.60 14.90 1 -4 22 12.70 15.10 -2 -2 23 7.90 12.80 -2 -3 23 -0.20 14.60 -1 -3 23 15.40 14.80 0 -3 23 43.70 15.20 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 44617 # start Validation Reply Form _vrf_ABSMU01_shkatulkalite ; PROBLEM: The ratio of given/expected absorption coefficient lies RESPONSE: The chemical formula of shkatulkalite was determined by electron-microprobe analysis and is given in the CIF (Z = 1). Calculated value of Mu is based on formal s.o.f. values which do not take into account heavier scatters at several sites. ; _vrf_PLAT075_shkatulkalite ; PROBLEM: Occupancy 1.160 Greater Than 1.0 for ...... M3 RESPONSE: Besides Na, this particular site is occupied by heavier cations such as Mn and Ca. That is why occupancy of the site is greater than 1. ; # end Validation Reply Form