data_schindlerite _audit_creation_method SHELXL-2013 _chemical_name_mineral 'schindlerite' _chemical_compound_source 'St. Jude mine, Colorado' _chemical_formula_sum 'H34.64 K0.34 N3.66 Na2 O38 V10' _chemical_formula_weight 1262.87 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'V' 'V' 0.3005 0.5294 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 '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 8.5143(3) _cell_length_b 10.4283(5) _cell_length_c 11.2827(8) _cell_angle_alpha 68.595(5) _cell_angle_beta 87.253(6) _cell_angle_gamma 67.112(5) _cell_volume 854.08(9) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.455 _exptl_crystal_F_000 623 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.035 _exptl_absorpt_coefficient_mu 2.800 _shelx_estimated_absorpt_T_min 0.633 _shelx_estimated_absorpt_T_max 0.908 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Higashi2001 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 10939 _diffrn_reflns_av_unetI/netI 0.0430 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.428 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_point_group_measured_fraction_full 0.994 _reflns_number_total 3882 _reflns_number_gt 2890 _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-2013 (Sheldrick, 2013)' _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^)+(0.0494P)^2^+0.0884P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 3882 _refine_ls_number_parameters 299 _refine_ls_number_restraints 35 _refine_ls_R_factor_all 0.0547 _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.0990 _refine_ls_wR_factor_gt 0.0896 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 V1 V 0.37678(7) 0.78291(6) 0.49750(5) 0.02066(14) Uani 1 1 d . . . . . V2 V 0.69011(6) 0.50279(5) 0.48026(4) 0.01776(13) Uani 1 1 d . . . . . V3 V 0.17151(7) 0.78389(6) 0.27790(5) 0.02315(15) Uani 1 1 d . . . . . V4 V 0.52666(7) 0.49552(6) 0.73982(5) 0.02029(14) Uani 1 1 d . . . . . V5 V 0.52940(7) 0.79136(6) 0.23774(5) 0.02244(15) Uani 1 1 d . . . . . Na Na 0.93131(16) 0.66767(15) 0.87256(12) 0.0344(3) Uani 1 1 d . . . . . O1 O 0.4327(2) 0.6242(2) 0.39458(17) 0.0183(4) Uani 1 1 d . . . . . O2 O 0.6033(2) 0.6203(2) 0.58412(18) 0.0196(4) Uani 1 1 d . . . . . O3 O 0.3161(2) 0.6156(2) 0.61458(18) 0.0201(4) Uani 1 1 d . . . . . O4 O 0.4832(3) 0.8691(2) 0.36762(19) 0.0224(5) Uani 1 1 d . . . . . O5 O 0.7388(2) 0.6331(2) 0.35960(19) 0.0218(5) Uani 1 1 d . . . . . O6 O 0.1707(3) 0.8640(2) 0.40175(19) 0.0237(5) Uani 1 1 d . . . . . O7 O 0.2982(3) 0.8803(2) 0.17783(19) 0.0241(5) Uani 1 1 d . . . . . O8 O 0.4389(3) 0.3586(2) 0.82807(18) 0.0227(5) Uani 1 1 d . . . . . O9 O 0.8744(2) 0.3788(2) 0.57412(19) 0.0222(5) Uani 1 1 d . . . . . O10 O 0.7491(2) 0.3655(2) 0.79326(18) 0.0227(5) Uani 1 1 d . . . . . O11 O 0.6108(3) 0.8965(3) 0.1392(2) 0.0320(5) Uani 1 1 d . . . . . O12 O 0.3423(3) 0.8825(2) 0.5845(2) 0.0286(5) Uani 1 1 d . . . . . O13 O -0.0217(3) 0.8816(2) 0.2097(2) 0.0323(5) Uani 1 1 d . . . . . O14 O 0.4922(3) 0.5977(2) 0.8251(2) 0.0277(5) Uani 1 1 d . . . . . OW1 O 0.9789(4) 0.5103(3) 0.7592(3) 0.0498(8) Uani 1 1 d D . . . . H1A H 1.054(4) 0.471(5) 0.723(4) 0.060 Uiso 1 1 d D U . . . H1B H 0.915(4) 0.468(5) 0.767(4) 0.060 Uiso 1 1 d D U . . . OW2 O 1.0308(4) 0.8183(3) 0.7041(3) 0.0499(8) Uani 1 1 d D . . . . H2A H 0.994(5) 0.908(3) 0.669(4) 0.060 Uiso 1 1 d D U . . . H2B H 1.115(4) 0.781(4) 0.675(4) 0.060 Uiso 1 1 d D U . . . OW3 O 1.2075(3) 0.4857(3) 0.9865(2) 0.0363(6) Uani 1 1 d D . . . . H3A H 1.275(4) 0.480(4) 1.039(3) 0.044 Uiso 1 1 d D U . . . H3B H 1.272(4) 0.449(4) 0.941(3) 0.044 Uiso 1 1 d D U . . . OW4 O 0.6574(4) 0.8172(3) 0.7519(3) 0.0493(7) Uani 1 1 d D . . . . H4A H 0.586(5) 0.790(4) 0.736(4) 0.059 Uiso 1 1 d D U . . . H4B H 0.616(5) 0.907(3) 0.720(4) 0.059 Uiso 1 1 d D U . . . OW5 O 0.9308(4) 0.8285(3) 0.9733(2) 0.0440(7) Uani 1 1 d D . . . . H5A H 0.920(5) 0.798(4) 1.044(2) 0.053 Uiso 1 1 d D U . . . H5B H 0.856(4) 0.911(3) 0.932(3) 0.053 Uiso 1 1 d D U . . . N1 N 0.8211(3) 0.7904(2) 0.50965(19) 0.0333(8) Uani 0.828(5) 1 d D . P . . K K 0.8211(3) 0.7904(2) 0.50965(19) 0.0333(8) Uani 0.172(5) 1 d . . P . . HN1A H 0.768(4) 0.889(2) 0.469(3) 0.040 Uiso 0.83 1 d D U P . . HN1B H 0.755(4) 0.745(4) 0.537(3) 0.040 Uiso 0.83 1 d D U P . . HN1C H 0.893(4) 0.780(4) 0.572(3) 0.040 Uiso 0.83 1 d D U P . . HN1D H 0.892(4) 0.753(4) 0.461(3) 0.040 Uiso 0.83 1 d D U P . . N2 N 1.2836(4) 0.8224(3) 0.9301(3) 0.0385(7) Uani 1 1 d D . . . . HN2A H 1.333(4) 0.784(4) 1.008(2) 0.046 Uiso 1 1 d D U . . . HN2B H 1.347(4) 0.762(3) 0.892(3) 0.046 Uiso 1 1 d D U . . . HN2C H 1.186(3) 0.815(4) 0.935(3) 0.046 Uiso 1 1 d D U . . . HN2D H 1.272(4) 0.913(2) 0.888(3) 0.046 Uiso 1 1 d D U . . . 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 V1 0.0244(3) 0.0148(3) 0.0207(3) -0.0077(2) 0.0015(2) -0.0046(2) V2 0.0171(3) 0.0164(3) 0.0186(3) -0.0068(2) 0.00186(19) -0.0053(2) V3 0.0202(3) 0.0191(3) 0.0234(3) -0.0045(2) -0.0025(2) -0.0038(2) V4 0.0241(3) 0.0183(3) 0.0174(3) -0.0080(2) 0.0016(2) -0.0061(2) V5 0.0239(3) 0.0189(3) 0.0210(3) -0.0043(2) 0.0018(2) -0.0079(2) Na 0.0377(8) 0.0298(8) 0.0354(8) -0.0117(6) 0.0035(6) -0.0135(6) O1 0.0182(11) 0.0141(10) 0.0194(10) -0.0059(8) 0.0014(8) -0.0036(8) O2 0.0215(11) 0.0183(11) 0.0190(10) -0.0079(9) 0.0014(8) -0.0071(9) O3 0.0209(11) 0.0181(11) 0.0198(11) -0.0093(9) 0.0029(8) -0.0044(9) O4 0.0252(12) 0.0149(10) 0.0252(11) -0.0056(9) 0.0010(8) -0.0077(9) O5 0.0207(11) 0.0214(11) 0.0225(11) -0.0073(9) 0.0040(8) -0.0087(9) O6 0.0233(12) 0.0183(11) 0.0254(11) -0.0094(9) -0.0003(8) -0.0027(9) O7 0.0242(12) 0.0194(11) 0.0230(11) -0.0047(9) -0.0022(8) -0.0053(9) O8 0.0242(12) 0.0227(11) 0.0199(11) -0.0087(9) 0.0037(8) -0.0078(9) O9 0.0186(11) 0.0218(11) 0.0235(11) -0.0078(9) 0.0018(8) -0.0058(9) O10 0.0212(11) 0.0235(11) 0.0209(11) -0.0078(9) -0.0007(8) -0.0065(9) O11 0.0343(14) 0.0299(13) 0.0301(13) -0.0053(11) 0.0062(10) -0.0171(11) O12 0.0329(13) 0.0215(12) 0.0320(12) -0.0148(10) 0.0032(10) -0.0069(10) O13 0.0260(13) 0.0275(13) 0.0345(13) -0.0081(11) -0.0052(9) -0.0041(10) O14 0.0341(13) 0.0270(12) 0.0252(12) -0.0152(10) 0.0043(9) -0.0106(10) OW1 0.0424(18) 0.061(2) 0.078(2) -0.0537(18) 0.0317(15) -0.0295(15) OW2 0.0507(19) 0.0354(16) 0.0580(19) -0.0161(15) 0.0291(14) -0.0154(15) OW3 0.0305(15) 0.0460(16) 0.0293(14) -0.0163(12) 0.0057(10) -0.0105(12) OW4 0.0436(18) 0.0236(14) 0.071(2) -0.0076(14) -0.0179(14) -0.0102(13) OW5 0.0557(19) 0.0335(15) 0.0288(14) -0.0092(12) -0.0029(12) -0.0053(13) N1 0.0332(14) 0.0304(13) 0.0382(13) -0.0170(10) 0.0060(9) -0.0109(10) K 0.0332(14) 0.0304(13) 0.0382(13) -0.0170(10) 0.0060(9) -0.0109(10) N2 0.045(2) 0.0267(17) 0.0302(17) -0.0102(14) -0.0024(14) -0.0003(15) _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 V1 O12 1.615(2) . ? V1 O4 1.822(2) . ? V1 O6 1.823(2) . ? V1 O2 1.994(2) . ? V1 O3 2.003(2) . ? V1 O1 2.2475(18) . ? V1 V4 3.0764(7) . ? V1 V3 3.0946(7) . ? V1 O7 3.394(2) . ? V1 O5 3.454(2) . ? V1 O14 3.467(2) . ? V1 O9 3.470(2) 2_666 ? V2 O9 1.685(2) . ? V2 O5 1.705(2) . ? V2 O2 1.9191(19) . ? V2 O3 1.9216(19) 2_666 ? V2 O1 2.1005(19) 2_666 ? V2 O1 2.1195(19) . ? V2 V3 3.0635(7) 2_666 ? V2 V5 3.0921(7) . ? V2 O10 3.270(2) . ? V2 O6 3.274(2) 2_666 ? V2 O4 3.278(2) . ? V2 O8 3.295(2) 2_666 ? V3 O13 1.607(2) . ? V3 O7 1.830(2) . ? V3 O6 1.870(2) . ? V3 O10 1.889(2) 2_666 ? V3 O9 2.051(2) 2_666 ? V3 O1 2.2916(19) . ? V3 V2 3.0635(7) 2_666 ? V3 V5 3.0860(7) . ? V3 V4 3.1121(7) 2_666 ? V3 O4 3.406(2) . ? V3 O8 3.424(2) 2_666 ? V4 O14 1.620(2) . ? V4 O10 1.818(2) . ? V4 O8 1.820(2) . ? V4 O3 1.996(2) . ? V4 O2 2.022(2) . ? V4 O1 2.2300(18) 2_666 ? V4 V3 3.1122(7) 2_666 ? V4 O7 3.373(2) 2_666 ? V4 O5 3.445(2) 2_666 ? V4 O12 3.463(2) . ? V4 O9 3.474(2) . ? V5 O11 1.595(2) . ? V5 O7 1.855(2) . ? V5 O4 1.877(2) . ? V5 O8 1.889(2) 2_666 ? V5 O5 2.021(2) . ? V5 O1 2.3608(19) . ? V5 O10 3.454(2) 2_666 ? V5 O6 3.465(2) . ? V5 O2 3.623(2) . ? V5 O3 3.636(2) 2_666 ? Na OW1 2.336(3) . ? Na OW5 2.343(3) . ? Na OW2 2.345(3) . ? Na OW4 2.377(3) . ? Na OW3 2.413(3) . ? Na OW3 2.433(3) 2_767 ? Na Na 3.416(3) 2_767 ? Na OW1 3.855(4) 2_767 ? Na O7 4.165(2) 2_676 ? Na O14 4.171(3) . ? Na O3 4.284(2) 1_655 ? O1 V2 2.1004(19) 2_666 ? O1 V4 2.2301(18) 2_666 ? O1 O2 2.609(3) 2_666 ? O1 O3 2.613(3) . ? O2 O3 2.470(3) . ? O2 O1 2.609(3) 2_666 ? O2 O4 2.700(3) . ? O2 O10 2.704(3) . ? O3 V2 1.9216(19) 2_666 ? O3 O1 2.617(3) 2_666 ? O3 O6 2.694(3) . ? O3 O9 2.708(3) 2_666 ? O4 O5 2.603(3) . ? O4 O7 2.660(3) . ? O4 O6 2.688(3) . ? O4 O12 2.699(3) . ? O5 O8 2.618(3) 2_666 ? O5 O3 2.722(3) 2_666 ? O5 O9 2.725(3) . ? O6 O9 2.623(3) 2_666 ? O6 O7 2.676(3) . ? O6 O12 2.687(3) . ? O6 O13 2.688(3) . ? O7 O8 2.644(3) 2_666 ? O7 O10 2.649(3) 2_666 ? O7 O13 2.726(3) . ? O7 O11 2.735(3) . ? O8 V5 1.889(2) 2_666 ? O8 O5 2.618(3) 2_666 ? O8 O7 2.644(3) 2_666 ? O8 O1 2.664(3) 2_666 ? O8 O10 2.677(3) . ? O8 O14 2.691(3) . ? O9 V3 2.051(2) 2_666 ? O9 O6 2.623(3) 2_666 ? O9 O10 2.624(3) . ? O9 O1 2.633(3) 2_666 ? O9 O3 2.708(3) 2_666 ? O10 V3 1.889(2) 2_666 ? O10 O1 2.630(3) 2_666 ? O10 O7 2.649(3) 2_666 ? O10 O14 2.686(3) . ? O11 O8 2.744(3) 2_666 ? O11 O13 3.197(3) 1_655 ? O11 N2 3.213(4) 2_776 ? O11 OW5 3.226(3) 1_554 ? O12 K 2.917(3) 2_676 ? O12 N1 2.917(3) 2_676 ? O12 O14 3.052(3) . ? O13 O10 2.726(3) 2_666 ? O13 O9 2.776(3) 2_666 ? O13 N2 2.901(4) 2_676 ? O13 OW5 2.991(3) 1_454 ? O13 O11 3.197(3) 1_455 ? O14 N2 2.939(3) 1_455 ? O14 OW4 2.986(3) . ? O14 OW3 3.042(3) 2_767 ? OW1 O5 2.858(3) 2_766 ? OW1 N1 3.094(4) . ? OW1 OW3 3.169(4) . ? OW1 OW3 3.217(3) 2_767 ? OW1 H1A 0.80(2) . ? OW1 H1B 0.80(2) . ? OW2 O6 2.869(4) 2_676 ? OW2 O3 2.952(3) 1_655 ? OW2 N1 3.055(4) . ? OW2 O12 3.111(3) 1_655 ? OW2 OW5 3.143(4) . ? OW2 OW4 3.203(4) . ? OW2 H2A 0.80(2) . ? OW2 H2B 0.79(2) . ? OW3 Na 2.433(3) 2_767 ? OW3 O8 2.862(3) 1_655 ? OW3 O14 3.042(3) 2_767 ? OW3 OW1 3.217(3) 2_767 ? OW3 OW4 3.272(4) 2_767 ? OW3 O14 3.284(3) 1_655 ? OW3 H3A 0.82(2) . ? OW3 H3B 0.81(2) . ? OW4 O4 2.801(3) 2_676 ? OW4 N1 3.063(4) . ? OW4 OW3 3.272(4) 2_767 ? OW4 H4A 0.82(2) . ? OW4 H4B 0.80(2) . ? OW5 O7 2.804(3) 2_676 ? OW5 O13 2.991(3) 1_656 ? OW5 N2 3.000(4) . ? OW5 O11 3.226(3) 1_556 ? OW5 O10 3.312(3) 2_767 ? OW5 O13 3.334(4) 2_676 ? OW5 H5A 0.76(2) . ? OW5 H5B 0.82(2) . ? N1 O9 2.855(3) 2_766 ? N1 O12 2.917(3) 2_676 ? N1 O6 3.417(3) 1_655 ? N1 O13 3.515(3) 1_655 ? N1 O3 3.926(3) 1_655 ? N1 HN1A 0.89(2) . ? N1 HN1B 0.85(2) . ? N1 HN1C 0.90(2) . ? N1 HN1D 0.87(2) . ? N2 O13 2.901(4) 2_676 ? N2 O14 2.939(3) 1_655 ? N2 O7 3.085(4) 1_656 ? N2 O10 3.088(4) 2_767 ? N2 O8 3.159(4) 2_767 ? N2 O11 3.213(4) 2_776 ? N2 OW4 3.675(5) 1_655 ? N2 O12 3.758(4) 1_655 ? N2 OW5 3.913(4) 2_777 ? N2 HN2A 0.87(2) . ? N2 HN2B 0.89(2) . ? N2 HN2C 0.867(19) . ? N2 HN2D 0.85(2) . ? 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 O12 V1 O4 103.36(10) . . ? O12 V1 O6 102.67(10) . . ? O4 V1 O6 95.05(9) . . ? O12 V1 O2 99.92(10) . . ? O4 V1 O2 89.96(9) . . ? O6 V1 O2 155.02(9) . . ? O12 V1 O3 99.59(10) . . ? O4 V1 O3 155.00(8) . . ? O6 V1 O3 89.43(9) . . ? O2 V1 O3 76.35(8) . . ? O12 V1 O1 174.31(10) . . ? O4 V1 O1 80.87(8) . . ? O6 V1 O1 80.56(8) . . ? O2 V1 O1 76.10(7) . . ? O3 V1 O1 75.62(7) . . ? O12 V1 V4 89.54(8) . . ? O4 V1 V4 130.28(7) . . ? O6 V1 V4 129.06(7) . . ? O2 V1 V4 40.33(6) . . ? O3 V1 V4 39.63(6) . . ? O1 V1 V4 84.80(5) . . ? O12 V1 V3 136.06(8) . . ? O4 V1 V3 83.41(7) . . ? O6 V1 V3 33.56(6) . . ? O2 V1 V3 123.69(6) . . ? O3 V1 V3 86.95(6) . . ? O1 V1 V3 47.62(5) . . ? V4 V1 V3 119.26(2) . . ? O12 V1 O7 131.91(9) . . ? O4 V1 O7 51.13(7) . . ? O6 V1 O7 51.63(7) . . ? O2 V1 O7 117.31(7) . . ? O3 V1 O7 117.22(7) . . ? O1 V1 O7 53.75(6) . . ? V4 V1 O7 138.55(4) . . ? V3 V1 O7 32.35(4) . . ? O12 V1 O5 130.39(9) . . ? O4 V1 O5 47.68(7) . . ? O6 V1 O5 117.05(7) . . ? O2 V1 O5 51.64(6) . . ? O3 V1 O5 108.81(7) . . ? O1 V1 O5 50.09(6) . . ? V4 V1 O5 87.60(4) . . ? V3 V1 O5 86.27(4) . . ? O7 V1 O5 66.98(5) . . ? O12 V1 O14 61.68(8) . . ? O4 V1 O14 132.43(8) . . ? O6 V1 O14 131.28(8) . . ? O2 V1 O14 53.65(6) . . ? O3 V1 O14 53.27(7) . . ? O1 V1 O14 112.66(6) . . ? V4 V1 O14 27.86(3) . . ? V3 V1 O14 140.21(4) . . ? O7 V1 O14 166.40(5) . . ? O5 V1 O14 105.27(5) . . ? O12 V1 O9 129.80(9) . 2_666 ? O4 V1 O9 116.88(7) . 2_666 ? O6 V1 O9 47.88(7) . 2_666 ? O2 V1 O9 108.42(7) . 2_666 ? O3 V1 O9 51.16(6) . 2_666 ? O1 V1 O9 49.36(6) . 2_666 ? V4 V1 O9 86.54(4) . 2_666 ? V3 V1 O9 35.83(3) . 2_666 ? O7 V1 O9 67.31(5) . 2_666 ? O5 V1 O9 99.44(5) . 2_666 ? O14 V1 O9 104.40(5) . 2_666 ? O9 V2 O5 107.02(10) . . ? O9 V2 O2 97.34(9) . . ? O5 V2 O2 96.76(9) . . ? O9 V2 O3 97.13(9) . 2_666 ? O5 V2 O3 97.11(9) . 2_666 ? O2 V2 O3 156.06(9) . 2_666 ? O9 V2 O1 87.42(9) . 2_666 ? O5 V2 O1 165.56(9) . 2_666 ? O2 V2 O1 80.82(8) . 2_666 ? O3 V2 O1 80.89(8) 2_666 2_666 ? O9 V2 O1 165.97(9) . . ? O5 V2 O1 87.01(9) . . ? O2 V2 O1 80.79(8) . . ? O3 V2 O1 80.55(8) 2_666 . ? O1 V2 O1 78.55(8) 2_666 . ? O9 V2 V3 39.03(7) . 2_666 ? O5 V2 V3 146.05(7) . 2_666 ? O2 V2 V3 90.05(6) . 2_666 ? O3 V2 V3 89.26(6) 2_666 2_666 ? O1 V2 V3 48.39(5) 2_666 2_666 ? O1 V2 V3 126.94(5) . 2_666 ? O9 V2 V5 144.34(7) . . ? O5 V2 V5 37.32(7) . . ? O2 V2 V5 89.43(6) . . ? O3 V2 V5 89.86(6) 2_666 . ? O1 V2 V5 128.24(6) 2_666 . ? O1 V2 V5 49.69(5) . . ? V3 V2 V5 176.62(2) 2_666 . ? O9 V2 O10 52.88(7) . . ? O5 V2 O10 136.00(8) . . ? O2 V2 O10 55.74(7) . . ? O3 V2 O10 121.84(7) 2_666 . ? O1 V2 O10 53.41(6) 2_666 . ? O1 V2 O10 116.73(6) . . ? V3 V2 O10 34.51(4) 2_666 . ? V5 V2 O10 145.16(4) . . ? O9 V2 O6 52.74(8) . 2_666 ? O5 V2 O6 135.79(8) . 2_666 ? O2 V2 O6 122.35(7) . 2_666 ? O3 V2 O6 55.36(7) 2_666 2_666 ? O1 V2 O6 53.92(6) 2_666 2_666 ? O1 V2 O6 116.66(6) . 2_666 ? V3 V2 O6 34.13(4) 2_666 2_666 ? V5 V2 O6 145.21(4) . 2_666 ? O10 V2 O6 68.21(5) . 2_666 ? O9 V2 O4 135.54(8) . . ? O5 V2 O4 52.04(8) . . ? O2 V2 O4 55.44(7) . . ? O3 V2 O4 121.82(7) 2_666 . ? O1 V2 O4 117.03(6) 2_666 . ? O1 V2 O4 54.01(6) . . ? V3 V2 O4 145.50(4) 2_666 . ? V5 V2 O4 34.11(4) . . ? O10 V2 O4 111.09(5) . . ? O6 V2 O4 169.86(5) 2_666 . ? O9 V2 O8 135.50(7) . 2_666 ? O5 V2 O8 52.03(8) . 2_666 ? O2 V2 O8 121.54(7) . 2_666 ? O3 V2 O8 55.78(7) 2_666 2_666 ? O1 V2 O8 117.30(6) 2_666 2_666 ? O1 V2 O8 53.79(6) . 2_666 ? V3 V2 O8 145.04(4) 2_666 2_666 ? V5 V2 O8 34.22(4) . 2_666 ? O10 V2 O8 169.68(5) . 2_666 ? O6 V2 O8 111.03(5) 2_666 2_666 ? O4 V2 O8 67.71(5) . 2_666 ? O13 V3 O7 104.79(11) . . ? O13 V3 O6 100.99(10) . . ? O7 V3 O6 92.61(9) . . ? O13 V3 O10 102.19(10) . 2_666 ? O7 V3 O10 90.83(9) . 2_666 ? O6 V3 O10 154.84(9) . 2_666 ? O13 V3 O9 98.01(10) . 2_666 ? O7 V3 O9 157.18(9) . 2_666 ? O6 V3 O9 83.82(9) . 2_666 ? O10 V3 O9 83.40(8) 2_666 2_666 ? O13 V3 O1 172.42(10) . . ? O7 V3 O1 82.79(8) . . ? O6 V3 O1 78.42(8) . . ? O10 V3 O1 77.30(8) 2_666 . ? O9 V3 O1 74.41(7) 2_666 . ? O13 V3 V2 129.16(9) . 2_666 ? O7 V3 V2 126.05(7) . 2_666 ? O6 V3 V2 79.11(6) . 2_666 ? O10 V3 V2 78.74(6) 2_666 2_666 ? O9 V3 V2 31.15(6) 2_666 2_666 ? O1 V3 V2 43.26(5) . 2_666 ? O13 V3 V5 138.16(9) . . ? O7 V3 V5 33.38(6) . . ? O6 V3 V5 84.97(7) . . ? O10 V3 V5 84.29(6) 2_666 . ? O9 V3 V5 123.83(6) 2_666 . ? O1 V3 V5 49.42(5) . . ? V2 V3 V5 92.68(2) 2_666 . ? O13 V3 V1 133.57(8) . . ? O7 V3 V1 82.85(6) . . ? O6 V3 V1 32.60(6) . . ? O10 V3 V1 123.72(6) 2_666 . ? O9 V3 V1 82.11(6) 2_666 . ? O1 V3 V1 46.43(5) . . ? V2 V3 V1 61.880(17) 2_666 . ? V5 V3 V1 60.935(17) . . ? O13 V3 V4 134.37(8) . 2_666 ? O7 V3 V4 81.63(7) . 2_666 ? O6 V3 V4 124.11(7) . 2_666 ? O10 V3 V4 32.20(6) 2_666 2_666 ? O9 V3 V4 81.81(6) 2_666 2_666 ? O1 V3 V4 45.69(5) . 2_666 ? V2 V3 V4 61.761(17) 2_666 2_666 ? V5 V3 V4 60.630(17) . 2_666 ? V1 V3 V4 91.848(19) . 2_666 ? O13 V3 O4 134.05(9) . . ? O7 V3 O4 50.82(7) . . ? O6 V3 O4 51.83(7) . . ? O10 V3 O4 114.62(7) 2_666 . ? O9 V3 O4 112.15(7) 2_666 . ? O1 V3 O4 51.20(6) . . ? V2 V3 O4 85.94(4) 2_666 . ? V5 V3 O4 33.14(3) . . ? V1 V3 O4 32.10(3) . . ? V4 V3 O4 85.30(4) 2_666 . ? O13 V3 O8 134.30(9) . 2_666 ? O7 V3 O8 49.84(7) . 2_666 ? O6 V3 O8 115.47(7) . 2_666 ? O10 V3 O8 51.07(7) 2_666 2_666 ? O9 V3 O8 111.85(7) 2_666 2_666 ? O1 V3 O8 51.00(6) . 2_666 ? V2 V3 O8 85.95(4) 2_666 2_666 ? V5 V3 O8 33.22(4) . 2_666 ? V1 V3 O8 85.77(4) . 2_666 ? V4 V3 O8 31.87(4) 2_666 2_666 ? O4 V3 O8 64.84(5) . 2_666 ? O14 V4 O10 102.62(10) . . ? O14 V4 O8 102.81(10) . . ? O10 V4 O8 94.76(9) . . ? O14 V4 O3 99.94(10) . . ? O10 V4 O3 154.80(8) . . ? O8 V4 O3 91.05(9) . . ? O14 V4 O2 99.57(10) . . ? O10 V4 O2 89.36(9) . . ? O8 V4 O2 155.74(9) . . ? O3 V4 O2 75.87(8) . . ? O14 V4 O1 174.35(10) . 2_666 ? O10 V4 O1 80.34(8) . 2_666 ? O8 V4 O1 81.60(8) . 2_666 ? O3 V4 O1 76.28(7) . 2_666 ? O2 V4 O1 75.53(7) . 2_666 ? O14 V4 V1 89.60(8) . . ? O10 V4 V1 129.03(7) . . ? O8 V4 V1 130.83(7) . . ? O3 V4 V1 39.78(6) . . ? O2 V4 V1 39.67(6) . . ? O1 V4 V1 84.81(5) 2_666 . ? O14 V4 V3 136.09(8) . 2_666 ? O10 V4 V3 33.63(6) . 2_666 ? O8 V4 V3 83.55(6) . 2_666 ? O3 V4 V3 123.58(6) . 2_666 ? O2 V4 V3 86.84(6) . 2_666 ? O1 V4 V3 47.33(5) 2_666 2_666 ? V1 V4 V3 119.12(2) . 2_666 ? O14 V4 O7 131.38(9) . 2_666 ? O10 V4 O7 51.33(7) . 2_666 ? O8 V4 O7 51.16(7) . 2_666 ? O3 V4 O7 118.09(7) . 2_666 ? O2 V4 O7 117.45(7) . 2_666 ? O1 V4 O7 54.19(6) 2_666 2_666 ? V1 V4 O7 139.00(4) . 2_666 ? V3 V4 O7 32.46(4) 2_666 2_666 ? O14 V4 O5 130.50(9) . 2_666 ? O10 V4 O5 116.98(7) . 2_666 ? O8 V4 O5 48.38(7) . 2_666 ? O3 V4 O5 52.13(7) . 2_666 ? O2 V4 O5 108.87(7) . 2_666 ? O1 V4 O5 50.28(6) 2_666 2_666 ? V1 V4 O5 87.63(4) . 2_666 ? V3 V4 O5 86.16(4) 2_666 2_666 ? O7 V4 O5 67.31(5) 2_666 2_666 ? O14 V4 O12 61.81(8) . . ? O10 V4 O12 131.26(8) . . ? O8 V4 O12 132.63(8) . . ? O3 V4 O12 53.20(7) . . ? O2 V4 O12 53.21(7) . . ? O1 V4 O12 112.61(6) 2_666 . ? V1 V4 O12 27.79(4) . . ? V3 V4 O12 140.05(4) 2_666 . ? O7 V4 O12 166.79(5) 2_666 . ? O5 V4 O12 105.30(5) 2_666 . ? O14 V4 O9 129.62(9) . . ? O10 V4 O9 47.75(7) . . ? O8 V4 O9 117.17(7) . . ? O3 V4 O9 108.21(6) . . ? O2 V4 O9 51.15(7) . . ? O1 V4 O9 49.26(6) 2_666 . ? V1 V4 O9 86.59(4) . . ? V3 V4 O9 35.75(4) 2_666 . ? O7 V4 O9 67.48(5) 2_666 . ? O5 V4 O9 99.53(5) 2_666 . ? O12 V4 O9 104.33(5) . . ? O11 V5 O7 104.65(11) . . ? O11 V5 O4 102.28(10) . . ? O7 V5 O4 90.92(9) . . ? O11 V5 O8 103.60(10) . 2_666 ? O7 V5 O8 89.84(9) . 2_666 ? O4 V5 O8 153.03(9) . 2_666 ? O11 V5 O5 101.02(10) . . ? O7 V5 O5 154.33(9) . . ? O4 V5 O5 83.73(9) . . ? O8 V5 O5 83.99(9) 2_666 . ? O11 V5 O1 174.95(10) . . ? O7 V5 O1 80.36(8) . . ? O4 V5 O1 76.80(8) . . ? O8 V5 O1 76.76(8) 2_666 . ? O5 V5 O1 73.97(7) . . ? O11 V5 V3 137.50(9) . . ? O7 V5 V3 32.87(6) . . ? O4 V5 V3 82.85(6) . . ? O8 V5 V3 83.26(6) 2_666 . ? O5 V5 V3 121.46(6) . . ? O1 V5 V3 47.49(5) . . ? O11 V5 V2 131.79(8) . . ? O7 V5 V2 123.56(7) . . ? O4 V5 V2 78.38(6) . . ? O8 V5 V2 78.79(6) 2_666 . ? O5 V5 V2 30.77(6) . . ? O1 V5 V2 43.20(5) . . ? V3 V5 V2 90.695(19) . . ? O11 V5 O10 134.45(9) . 2_666 ? O7 V5 O10 49.31(7) . 2_666 ? O4 V5 O10 113.06(7) . 2_666 ? O8 V5 O10 50.29(7) 2_666 2_666 ? O5 V5 O10 110.28(7) . 2_666 ? O1 V5 O10 49.51(6) . 2_666 ? V3 V5 O10 32.97(3) . 2_666 ? V2 V5 O10 84.40(4) . 2_666 ? O11 V5 O6 133.20(9) . . ? O7 V5 O6 49.84(7) . . ? O4 V5 O6 50.33(7) . . ? O8 V5 O6 113.17(7) 2_666 . ? O5 V5 O6 110.43(7) . . ? O1 V5 O6 49.84(6) . . ? V3 V5 O6 32.52(3) . . ? V2 V5 O6 84.50(4) . . ? O10 V5 O6 64.04(5) 2_666 . ? O11 V5 O2 129.73(9) . . ? O7 V5 O2 112.47(7) . . ? O4 V5 O2 46.53(7) . . ? O8 V5 O2 109.03(7) 2_666 . ? O5 V5 O2 47.73(6) . . ? O1 V5 O2 46.27(5) . . ? V3 V5 O2 84.23(3) . . ? V2 V5 O2 31.98(3) . . ? O10 V5 O2 95.76(5) 2_666 . ? O6 V5 O2 63.39(5) . . ? O11 V5 O3 130.94(9) . 2_666 ? O7 V5 O3 111.92(7) . 2_666 ? O4 V5 O3 108.51(7) . 2_666 ? O8 V5 O3 47.04(7) 2_666 2_666 ? O5 V5 O3 47.67(7) . 2_666 ? O1 V5 O3 45.89(5) . 2_666 ? V3 V5 O3 84.36(3) . 2_666 ? V2 V5 O3 31.90(3) . 2_666 ? O10 V5 O3 63.27(5) 2_666 2_666 ? O6 V5 O3 95.72(5) . 2_666 ? O2 V5 O3 62.34(4) . 2_666 ? OW1 Na OW5 169.50(11) . . ? OW1 Na OW2 87.72(11) . . ? OW5 Na OW2 84.21(11) . . ? OW1 Na OW4 88.19(12) . . ? OW5 Na OW4 97.83(11) . . ? OW2 Na OW4 85.42(12) . . ? OW1 Na OW3 83.69(11) . . ? OW5 Na OW3 90.68(10) . . ? OW2 Na OW3 97.40(11) . . ? OW4 Na OW3 171.27(11) . . ? OW1 Na OW3 84.82(10) . 2_767 ? OW5 Na OW3 104.13(10) . 2_767 ? OW2 Na OW3 168.59(12) . 2_767 ? OW4 Na OW3 85.73(10) . 2_767 ? OW3 Na OW3 90.35(9) . 2_767 ? OW1 Na Na 81.84(10) . 2_767 ? OW5 Na Na 100.51(8) . 2_767 ? OW2 Na Na 142.10(10) . 2_767 ? OW4 Na Na 130.18(10) . 2_767 ? OW3 Na Na 45.41(7) . 2_767 ? OW3 Na Na 44.94(7) 2_767 2_767 ? OW1 Na OW1 118.70(8) . 2_767 ? OW5 Na OW1 64.26(8) . 2_767 ? OW2 Na OW1 136.33(11) . 2_767 ? OW4 Na OW1 126.22(10) . 2_767 ? OW3 Na OW1 56.26(7) . 2_767 ? OW3 Na OW1 55.08(7) 2_767 2_767 ? Na Na OW1 36.86(5) 2_767 2_767 ? OW1 Na O7 141.00(10) . 2_676 ? OW5 Na O7 39.90(7) . 2_676 ? OW2 Na O7 67.44(8) . 2_676 ? OW4 Na O7 61.35(8) . 2_676 ? OW3 Na O7 127.36(8) . 2_676 ? OW3 Na O7 114.08(8) 2_767 2_676 ? Na Na O7 135.98(6) 2_767 2_676 ? OW1 Na O7 99.57(6) 2_767 2_676 ? OW1 Na O14 68.82(8) . . ? OW5 Na O14 121.36(9) . . ? OW2 Na O14 122.84(10) . . ? OW4 Na O14 44.54(8) . . ? OW3 Na O14 128.50(8) . . ? OW3 Na O14 46.14(7) 2_767 . ? Na Na O14 86.92(6) 2_767 . ? OW1 Na O14 99.87(6) 2_767 . ? O7 Na O14 99.10(5) 2_676 . ? OW1 Na O3 56.65(7) . 1_655 ? OW5 Na O3 113.02(9) . 1_655 ? OW2 Na O3 41.12(7) . 1_655 ? OW4 Na O3 109.02(9) . 1_655 ? OW3 Na O3 68.95(7) . 1_655 ? OW3 Na O3 137.00(8) 2_767 1_655 ? Na Na O3 105.49(6) 2_767 1_655 ? OW1 Na O3 124.74(6) 2_767 1_655 ? O7 Na O3 108.29(5) 2_676 1_655 ? O14 Na O3 120.67(5) . 1_655 ? V2 O1 V2 101.45(8) 2_666 . ? V2 O1 V4 94.06(7) 2_666 2_666 ? V2 O1 V4 92.97(7) . 2_666 ? V2 O1 V1 93.41(7) 2_666 . ? V2 O1 V1 92.69(7) . . ? V4 O1 V1 169.56(10) 2_666 . ? V2 O1 V3 88.34(7) 2_666 . ? V2 O1 V3 170.18(10) . . ? V4 O1 V3 86.98(7) 2_666 . ? V1 O1 V3 85.96(7) . . ? V2 O1 V5 171.43(10) 2_666 . ? V2 O1 V5 87.11(7) . . ? V4 O1 V5 85.87(6) 2_666 . ? V1 O1 V5 85.66(7) . . ? V3 O1 V5 83.09(7) . . ? V2 O1 O2 46.56(6) 2_666 2_666 ? V2 O1 O2 92.42(8) . 2_666 ? V4 O1 O2 48.62(6) 2_666 2_666 ? V1 O1 O2 139.80(9) . 2_666 ? V3 O1 O2 94.89(8) . 2_666 ? V5 O1 O2 134.43(9) . 2_666 ? V2 O1 O3 46.57(6) 2_666 . ? V2 O1 O3 92.22(8) . . ? V4 O1 O3 140.47(9) 2_666 . ? V1 O1 O3 47.94(6) . . ? V3 O1 O3 94.06(7) . . ? V5 O1 O3 133.54(9) . . ? O2 O1 O3 92.03(8) 2_666 . ? V2 O2 V1 107.74(9) . . ? V2 O2 V4 107.07(9) . . ? V1 O2 V4 100.00(9) . . ? V2 O2 O3 101.95(9) . . ? V1 O2 O3 51.98(7) . . ? V4 O2 O3 51.60(7) . . ? V2 O2 O1 52.63(6) . 2_666 ? V1 O2 O1 103.41(9) . 2_666 ? V4 O2 O1 55.85(6) . 2_666 ? O3 O2 O1 61.94(8) . 2_666 ? V2 O2 O1 52.94(6) . . ? V1 O2 O1 56.32(6) . . ? V4 O2 O1 102.53(9) . . ? O3 O2 O1 61.66(7) . . ? O1 O2 O1 61.42(8) 2_666 . ? V2 O2 O4 88.73(8) . . ? V1 O2 O4 42.44(6) . . ? V4 O2 O4 142.43(10) . . ? O3 O2 O4 92.37(9) . . ? O1 O2 O4 121.28(9) 2_666 . ? O1 O2 O4 59.94(7) . . ? V2 O2 O10 88.34(8) . . ? V1 O2 O10 142.24(10) . . ? V4 O2 O10 42.24(6) . . ? O3 O2 O10 91.90(9) . . ? O1 O2 O10 59.31(7) 2_666 . ? O1 O2 O10 120.69(9) . . ? O4 O2 O10 175.25(9) . . ? V2 O3 V4 107.27(9) 2_666 . ? V2 O3 V1 107.56(9) 2_666 . ? V4 O3 V1 100.59(9) . . ? V2 O3 O2 101.99(9) 2_666 . ? V4 O3 O2 52.54(6) . . ? V1 O3 O2 51.67(7) . . ? V2 O3 O1 52.54(6) 2_666 . ? V4 O3 O1 103.59(8) . . ? V1 O3 O1 56.44(6) . . ? O2 O3 O1 62.03(7) . . ? V2 O3 O1 53.04(6) 2_666 2_666 ? V4 O3 O1 55.89(6) . 2_666 ? V1 O3 O1 102.90(8) . 2_666 ? O2 O3 O1 61.64(7) . 2_666 ? O1 O3 O1 61.44(8) . 2_666 ? V2 O3 O6 88.70(8) 2_666 . ? V4 O3 O6 143.16(10) . . ? V1 O3 O6 42.57(6) . . ? O2 O3 O6 92.27(9) . . ? O1 O3 O6 59.92(7) . . ? O1 O3 O6 121.33(9) 2_666 . ? V2 O3 O9 38.11(6) 2_666 2_666 ? V4 O3 O9 145.38(10) . 2_666 ? V1 O3 O9 93.67(8) . 2_666 ? O2 O3 O9 121.31(9) . 2_666 ? O1 O3 O9 59.28(7) . 2_666 ? O1 O3 O9 90.31(8) 2_666 2_666 ? O6 O3 O9 58.08(7) . 2_666 ? V1 O4 V5 115.82(10) . . ? V1 O4 O5 101.15(9) . . ? V5 O4 O5 50.50(7) . . ? V1 O4 O1 56.56(6) . . ? V5 O4 O1 59.80(7) . . ? O5 O4 O1 60.46(7) . . ? V1 O4 O7 96.64(9) . . ? V5 O4 O7 44.21(6) . . ? O5 O4 O7 91.78(9) . . ? O1 O4 O7 62.19(7) . . ? V1 O4 O6 42.48(6) . . ? V5 O4 O6 97.17(9) . . ? O5 O4 O6 119.90(9) . . ? O1 O4 O6 59.44(7) . . ? O7 O4 O6 60.03(7) . . ? V1 O4 O12 35.59(6) . . ? V5 O4 O12 151.22(11) . . ? O5 O4 O12 123.24(10) . . ? O1 O4 O12 92.09(8) . . ? O7 O4 O12 119.55(9) . . ? O6 O4 O12 59.83(7) . . ? V1 O4 O2 47.60(6) . . ? V5 O4 O2 103.19(9) . . ? O5 O4 O2 61.50(7) . . ? O1 O4 O2 58.57(7) . . ? O7 O4 O2 120.71(9) . . ? O6 O4 O2 87.51(8) . . ? O12 O4 O2 61.82(7) . . ? V2 O5 V5 111.91(10) . . ? V2 O5 O4 96.87(9) . . ? V5 O5 O4 45.77(6) . . ? V2 O5 O8 97.08(10) . 2_666 ? V5 O5 O8 45.87(6) . 2_666 ? O4 O5 O8 89.08(8) . 2_666 ? V2 O5 O1 53.01(7) . . ? V5 O5 O1 58.90(7) . . ? O4 O5 O1 60.82(7) . . ? O8 O5 O1 60.77(7) 2_666 . ? V2 O5 O2 44.63(6) . . ? V5 O5 O2 98.83(8) . . ? O4 O5 O2 61.01(7) . . ? O8 O5 O2 119.28(9) 2_666 . ? O1 O5 O2 58.52(7) . . ? V2 O5 O3 44.46(6) . 2_666 ? V5 O5 O3 99.05(9) . 2_666 ? O4 O5 O3 119.09(9) . 2_666 ? O8 O5 O3 61.35(7) 2_666 2_666 ? O1 O5 O3 58.28(7) . 2_666 ? O2 O5 O3 87.46(8) . 2_666 ? V2 O5 O9 36.24(6) . . ? V5 O5 O9 148.14(10) . . ? O4 O5 O9 120.79(9) . . ? O8 O5 O9 120.95(9) 2_666 . ? O1 O5 O9 89.25(8) . . ? O2 O5 O9 59.79(7) . . ? O3 O5 O9 59.62(7) 2_666 . ? V1 O6 V3 113.84(10) . . ? V1 O6 O9 101.09(9) . 2_666 ? V3 O6 O9 51.02(7) . 2_666 ? V1 O6 O1 56.74(7) . . ? V3 O6 O1 57.86(7) . . ? O9 O6 O1 59.89(7) 2_666 . ? V1 O6 O7 96.09(9) . . ? V3 O6 O7 43.10(6) . . ? O9 O6 O7 91.78(8) 2_666 . ? O1 O6 O7 62.09(7) . . ? V1 O6 O12 35.89(6) . . ? V3 O6 O12 149.50(11) . . ? O9 O6 O12 123.21(9) 2_666 . ? O1 O6 O12 92.54(8) . . ? O7 O6 O12 119.42(10) . . ? V1 O6 O13 149.73(11) . . ? V3 O6 O13 35.93(6) . . ? O9 O6 O13 63.01(8) 2_666 . ? O1 O6 O13 93.53(9) . . ? O7 O6 O13 61.09(8) . . ? O12 O6 O13 173.10(10) . . ? V1 O6 O4 42.47(6) . . ? V3 O6 O4 95.01(9) . . ? O9 O6 O4 119.62(9) 2_666 . ? O1 O6 O4 59.73(7) . . ? O7 O6 O4 59.45(7) . . ? O12 O6 O4 60.29(7) . . ? O13 O6 O4 120.53(9) . . ? V3 O7 V5 113.75(11) . . ? V3 O7 O8 98.23(9) . 2_666 ? V5 O7 O8 45.61(6) . 2_666 ? V3 O7 O10 45.48(6) . 2_666 ? V5 O7 O10 98.62(9) . 2_666 ? O8 O7 O10 60.75(7) 2_666 2_666 ? V3 O7 O4 96.96(9) . . ? V5 O7 O4 44.87(6) . . ? O8 O7 O4 87.33(8) 2_666 . ? O10 O7 O4 117.19(9) 2_666 . ? V3 O7 O6 44.29(6) . . ? V5 O7 O6 98.16(9) . . ? O8 O7 O6 117.72(9) 2_666 . ? O10 O7 O6 87.11(8) 2_666 . ? O4 O7 O6 60.51(7) . . ? V3 O7 O13 34.74(6) . . ? V5 O7 O13 148.48(11) . . ? O8 O7 O13 121.68(10) 2_666 . ? O10 O7 O13 60.93(8) 2_666 . ? O4 O7 O13 120.18(9) . . ? O6 O7 O13 59.68(8) . . ? V3 O7 O11 148.06(11) . . ? V5 O7 O11 34.35(6) . . ? O8 O7 O11 61.32(8) 2_666 . ? O10 O7 O11 122.06(10) 2_666 . ? O4 O7 O11 60.26(8) . . ? O6 O7 O11 120.73(10) . . ? O13 O7 O11 176.73(11) . . ? V4 O8 V5 115.04(10) . 2_666 ? V4 O8 O5 100.32(9) . 2_666 ? V5 O8 O5 50.15(7) 2_666 2_666 ? V4 O8 O7 96.42(9) . 2_666 ? V5 O8 O7 44.56(6) 2_666 2_666 ? O5 O8 O7 91.82(8) 2_666 2_666 ? V4 O8 O1 55.90(6) . 2_666 ? V5 O8 O1 59.60(7) 2_666 2_666 ? O5 O8 O1 60.22(7) 2_666 2_666 ? O7 O8 O1 62.33(7) 2_666 2_666 ? V4 O8 O10 42.60(6) . . ? V5 O8 O10 96.82(9) 2_666 . ? O5 O8 O10 119.21(9) 2_666 . ? O7 O8 O10 59.72(7) 2_666 . ? O1 O8 O10 59.00(7) 2_666 . ? V4 O8 O14 35.95(6) . . ? V5 O8 O14 150.81(10) 2_666 . ? O5 O8 O14 122.88(10) 2_666 . ? O7 O8 O14 119.44(10) 2_666 . ? O1 O8 O14 91.79(8) 2_666 . ? O10 O8 O14 60.06(8) . . ? V4 O8 O3 47.08(6) . . ? V5 O8 O3 102.49(9) 2_666 . ? O5 O8 O3 61.22(7) 2_666 . ? O7 O8 O3 120.35(9) 2_666 . ? O1 O8 O3 58.07(7) 2_666 . ? O10 O8 O3 87.11(8) . . ? O14 O8 O3 61.74(7) . . ? V2 O9 V3 109.82(10) . 2_666 ? V2 O9 O6 96.51(9) . 2_666 ? V3 O9 O6 45.16(6) 2_666 2_666 ? V2 O9 O10 96.32(9) . . ? V3 O9 O10 45.67(6) 2_666 . ? O6 O9 O10 88.76(8) 2_666 . ? V2 O9 O1 52.85(7) . 2_666 ? V3 O9 O1 56.97(6) 2_666 2_666 ? O6 O9 O1 60.60(7) 2_666 2_666 ? O10 O9 O1 60.04(7) . 2_666 ? V2 O9 O3 44.76(6) . 2_666 ? V3 O9 O3 97.18(8) 2_666 2_666 ? O6 O9 O3 60.70(7) 2_666 2_666 ? O10 O9 O3 118.59(9) . 2_666 ? O1 O9 O3 58.56(7) 2_666 2_666 ? V2 O9 O2 44.61(6) . . ? V3 O9 O2 97.90(8) 2_666 . ? O6 O9 O2 119.04(9) 2_666 . ? O10 O9 O2 60.89(7) . . ? O1 O9 O2 58.44(7) 2_666 . ? O3 O9 O2 87.80(8) 2_666 . ? V2 O9 O5 36.75(6) . . ? V3 O9 O5 146.56(10) 2_666 . ? O6 O9 O5 120.82(9) 2_666 . ? O10 O9 O5 120.76(9) . . ? O1 O9 O5 89.59(8) 2_666 . ? O3 O9 O5 60.14(7) 2_666 . ? O2 O9 O5 59.88(7) . . ? V4 O10 V3 114.17(10) . 2_666 ? V4 O10 O9 101.39(9) . . ? V3 O10 O9 50.94(6) 2_666 . ? V4 O10 O1 56.71(6) . 2_666 ? V3 O10 O1 58.21(7) 2_666 2_666 ? O9 O10 O1 60.15(7) . 2_666 ? V4 O10 O7 96.28(9) . 2_666 ? V3 O10 O7 43.68(6) 2_666 2_666 ? O9 O10 O7 92.35(9) . 2_666 ? O1 O10 O7 62.72(7) 2_666 2_666 ? V4 O10 O8 42.65(6) . . ? V3 O10 O8 95.63(9) 2_666 . ? O9 O10 O8 120.41(9) . . ? O1 O10 O8 60.27(7) 2_666 . ? O7 O10 O8 59.53(8) 2_666 . ? V4 O10 O14 36.05(6) . . ? V3 O10 O14 149.99(11) 2_666 . ? O9 O10 O14 123.48(10) . . ? O1 O10 O14 92.66(8) 2_666 . ? O7 O10 O14 119.42(10) 2_666 . ? O8 O10 O14 60.24(8) . . ? V4 O10 O2 48.39(6) . . ? V3 O10 O2 102.43(9) 2_666 . ? O9 O10 O2 61.14(7) . . ? O1 O10 O2 58.56(7) 2_666 . ? O7 O10 O2 121.21(9) 2_666 . ? O8 O10 O2 88.54(8) . . ? O14 O10 O2 62.42(7) . . ? V5 O11 O4 42.60(7) . . ? V5 O11 O7 41.00(7) . . ? O4 O11 O7 58.49(7) . . ? V5 O11 O8 42.00(7) . 2_666 ? O4 O11 O8 84.36(8) . 2_666 ? O7 O11 O8 57.70(7) . 2_666 ? V5 O11 O5 45.03(7) . . ? O4 O11 O5 56.32(7) . . ? O7 O11 O5 86.03(8) . . ? O8 O11 O5 56.30(7) 2_666 . ? V5 O11 O13 121.25(12) . 1_655 ? O4 O11 O13 99.76(9) . 1_655 ? O7 O11 O13 157.98(10) . 1_655 ? O8 O11 O13 121.49(9) 2_666 1_655 ? O5 O11 O13 77.86(8) . 1_655 ? V5 O11 N2 147.07(13) . 2_776 ? O4 O11 N2 104.49(10) . 2_776 ? O7 O11 N2 130.32(10) . 2_776 ? O8 O11 N2 170.31(11) 2_666 2_776 ? O5 O11 N2 125.42(10) . 2_776 ? O13 O11 N2 53.82(8) 1_655 2_776 ? V5 O11 OW5 132.76(12) . 1_554 ? O4 O11 OW5 150.70(11) . 1_554 ? O7 O11 OW5 143.50(11) . 1_554 ? O8 O11 OW5 95.52(9) 2_666 1_554 ? O5 O11 OW5 99.47(9) . 1_554 ? O13 O11 OW5 55.50(7) 1_655 1_554 ? N2 O11 OW5 74.84(9) 2_776 1_554 ? V1 O12 O6 41.44(7) . . ? V1 O12 O4 41.05(7) . . ? O6 O12 O4 59.88(7) . . ? V1 O12 O2 45.09(7) . . ? O6 O12 O2 86.05(8) . . ? O4 O12 O2 59.10(7) . . ? V1 O12 O3 45.38(7) . . ? O6 O12 O3 59.10(7) . . ? O4 O12 O3 86.03(8) . . ? O2 O12 O3 52.88(7) . . ? V1 O12 K 125.34(12) . 2_676 ? O6 O12 K 94.00(9) . 2_676 ? O4 O12 K 95.60(9) . 2_676 ? O2 O12 K 150.52(10) . 2_676 ? O3 O12 K 147.76(10) . 2_676 ? V1 O12 N1 125.34(12) . 2_676 ? O6 O12 N1 94.00(9) . 2_676 ? O4 O12 N1 95.60(9) . 2_676 ? O2 O12 N1 150.52(10) . 2_676 ? O3 O12 N1 147.76(10) . 2_676 ? K O12 N1 0.00(5) 2_676 2_676 ? V1 O12 O14 90.56(9) . . ? O6 O12 O14 115.81(9) . . ? O4 O12 O14 116.15(9) . . ? O2 O12 O14 57.05(7) . . ? O3 O12 O14 56.74(7) . . ? K O12 O14 144.04(9) 2_676 . ? N1 O12 O14 144.04(9) 2_676 . ? V3 O13 O6 43.08(7) . . ? V3 O13 O7 40.47(7) . . ? O6 O13 O7 59.23(7) . . ? V3 O13 O10 42.63(7) . 2_666 ? O6 O13 O10 85.32(8) . 2_666 ? O7 O13 O10 58.14(7) . 2_666 ? V3 O13 O9 47.02(7) . 2_666 ? O6 O13 O9 57.34(7) . 2_666 ? O7 O13 O9 87.48(8) . 2_666 ? O10 O13 O9 56.95(7) 2_666 2_666 ? V3 O13 N2 147.29(14) . 2_676 ? O6 O13 N2 115.21(11) . 2_676 ? O7 O13 N2 110.98(11) . 2_676 ? O10 O13 N2 149.01(11) 2_666 2_676 ? O9 O13 N2 153.56(11) 2_666 2_676 ? V3 O13 OW5 111.16(11) . 1_454 ? O6 O13 OW5 153.19(10) . 1_454 ? O7 O13 OW5 96.87(10) . 1_454 ? O10 O13 OW5 70.63(8) 2_666 1_454 ? O9 O13 OW5 114.23(10) 2_666 1_454 ? N2 O13 OW5 83.21(9) 2_676 1_454 ? V3 O13 O11 149.30(13) . 1_455 ? O6 O13 O11 141.95(10) . 1_455 ? O7 O13 O11 158.80(10) . 1_455 ? O10 O13 O11 115.09(9) 2_666 1_455 ? O9 O13 O11 105.63(9) 2_666 1_455 ? N2 O13 O11 63.38(9) 2_676 1_455 ? OW5 O13 O11 62.73(8) 1_454 1_455 ? V4 O14 O10 41.32(7) . . ? V4 O14 O8 41.25(7) . . ? O10 O14 O8 59.70(7) . . ? V4 O14 O3 45.03(7) . . ? O10 O14 O3 85.83(8) . . ? O8 O14 O3 59.74(7) . . ? V4 O14 O2 45.54(7) . . ? O10 O14 O2 59.10(7) . . ? O8 O14 O2 86.42(8) . . ? O3 O14 O2 52.63(7) . . ? V4 O14 N2 155.69(14) . 1_455 ? O10 O14 N2 162.23(11) . 1_455 ? O8 O14 N2 127.06(11) . 1_455 ? O3 O14 N2 111.86(10) . 1_455 ? O2 O14 N2 132.88(11) . 1_455 ? V4 O14 OW4 115.89(12) . . ? O10 O14 OW4 98.81(10) . . ? O8 O14 OW4 156.04(11) . . ? O3 O14 OW4 111.88(10) . . ? O2 O14 OW4 72.37(9) . . ? N2 O14 OW4 76.67(10) 1_455 . ? V4 O14 OW3 115.70(11) . 2_767 ? O10 O14 OW3 74.38(8) . 2_767 ? O8 O14 OW3 113.28(10) . 2_767 ? O3 O14 OW3 159.09(10) . 2_767 ? O2 O14 OW3 109.55(9) . 2_767 ? N2 O14 OW3 88.22(10) 1_455 2_767 ? OW4 O14 OW3 65.75(8) . 2_767 ? Na OW1 O10 115.06(11) . . ? Na OW1 O5 134.74(12) . 2_766 ? O10 OW1 O5 108.19(10) . 2_766 ? Na OW1 N1 89.44(10) . . ? O10 OW1 N1 103.82(11) . . ? O5 OW1 N1 92.85(10) 2_766 . ? Na OW1 OW3 49.19(8) . . ? O10 OW1 OW3 124.07(12) . . ? O5 OW1 OW3 95.39(10) 2_766 . ? N1 OW1 OW3 125.32(10) . . ? Na OW1 O9 155.71(13) . . ? O10 OW1 O9 51.06(7) . . ? O5 OW1 O9 66.99(7) 2_766 . ? N1 OW1 O9 77.09(9) . . ? OW3 OW1 O9 153.47(12) . . ? Na OW1 OW3 48.86(8) . 2_767 ? O10 OW1 OW3 69.70(8) . 2_767 ? O5 OW1 OW3 149.41(14) 2_766 2_767 ? N1 OW1 OW3 117.55(10) . 2_767 ? OW3 OW1 OW3 65.12(9) . 2_767 ? O9 OW1 OW3 120.57(10) . 2_767 ? Na OW1 H1A 137(3) . . ? O10 OW1 H1A 107(3) . . ? O5 OW1 H1A 3(3) 2_766 . ? N1 OW1 H1A 91(3) . . ? OW3 OW1 H1A 98(3) . . ? O9 OW1 H1A 64(3) . . ? OW3 OW1 H1A 152(3) 2_767 . ? Na OW1 H1B 117(3) . . ? O10 OW1 H1B 2(3) . . ? O5 OW1 H1B 106(3) 2_766 . ? N1 OW1 H1B 103(3) . . ? OW3 OW1 H1B 125(3) . . ? O9 OW1 H1B 49(3) . . ? OW3 OW1 H1B 72(3) 2_767 . ? H1A OW1 H1B 105(3) . . ? Na OW2 O6 118.29(11) . 2_676 ? Na OW2 O3 107.39(11) . 1_655 ? O6 OW2 O3 133.02(11) 2_676 1_655 ? Na OW2 N1 90.25(11) . . ? O6 OW2 N1 87.57(10) 2_676 . ? O3 OW2 N1 81.59(9) 1_655 . ? Na OW2 O12 147.74(14) . 1_655 ? O6 OW2 O12 88.17(9) 2_676 1_655 ? O3 OW2 O12 54.38(7) 1_655 1_655 ? N1 OW2 O12 110.25(10) . 1_655 ? Na OW2 OW5 47.86(8) . . ? O6 OW2 OW5 87.19(10) 2_676 . ? O3 OW2 OW5 134.88(13) 1_655 . ? N1 OW2 OW5 126.62(11) . . ? O12 OW2 OW5 122.60(13) 1_655 . ? Na OW2 OW4 47.71(8) . . ? O6 OW2 OW4 80.74(9) 2_676 . ? O3 OW2 OW4 128.09(12) 1_655 . ? N1 OW2 OW4 58.55(9) . . ? O12 OW2 OW4 164.33(13) 1_655 . ? OW5 OW2 OW4 68.18(9) . . ? Na OW2 H2A 130(3) . . ? O6 OW2 H2A 13(3) 2_676 . ? O3 OW2 H2A 122(3) 1_655 . ? N1 OW2 H2A 92(3) . . ? O12 OW2 H2A 75(3) 1_655 . ? OW5 OW2 H2A 94(3) . . ? OW4 OW2 H2A 93(3) . . ? Na OW2 H2B 120(3) . . ? O6 OW2 H2B 122(3) 2_676 . ? O3 OW2 H2B 14(3) 1_655 . ? N1 OW2 H2B 88(3) . . ? O12 OW2 H2B 40(3) 1_655 . ? OW5 OW2 H2B 137(3) . . ? OW4 OW2 H2B 141(3) . . ? H2A OW2 H2B 110(3) . . ? Na OW3 Na 89.65(9) . 2_767 ? Na OW3 O8 113.19(10) . 1_655 ? Na OW3 O8 116.81(11) 2_767 1_655 ? Na OW3 O14 148.07(12) . 2_767 ? Na OW3 O14 98.65(9) 2_767 2_767 ? O8 OW3 O14 90.49(9) 1_655 2_767 ? Na OW3 OW1 47.13(7) . . ? Na OW3 OW1 85.91(9) 2_767 . ? O8 OW3 OW1 73.30(8) 1_655 . ? O14 OW3 OW1 163.40(11) 2_767 . ? Na OW3 OW1 85.15(10) . 2_767 ? Na OW3 OW1 46.32(7) 2_767 2_767 ? O8 OW3 OW1 156.86(12) 1_655 2_767 ? O14 OW3 OW1 78.84(9) 2_767 2_767 ? OW1 OW3 OW1 114.88(9) . 2_767 ? Na OW3 OW4 135.52(10) . 2_767 ? Na OW3 OW4 46.42(7) 2_767 2_767 ? O8 OW3 OW4 96.27(10) 1_655 2_767 ? O14 OW3 OW4 56.30(7) 2_767 2_767 ? OW1 OW3 OW4 120.71(11) . 2_767 ? OW1 OW3 OW4 60.71(9) 2_767 2_767 ? Na OW3 O14 105.94(10) . 1_655 ? Na OW3 O14 163.14(11) 2_767 1_655 ? O8 OW3 O14 51.38(6) 1_655 1_655 ? O14 OW3 O14 71.55(8) 2_767 1_655 ? OW1 OW3 O14 99.87(9) . 1_655 ? OW1 OW3 O14 139.53(10) 2_767 1_655 ? OW4 OW3 O14 118.52(9) 2_767 1_655 ? Na OW3 H3A 136(3) . . ? Na OW3 H3A 100(3) 2_767 . ? O8 OW3 H3A 100(2) 1_655 . ? O14 OW3 H3A 12(3) 2_767 . ? OW1 OW3 H3A 173(3) . . ? OW1 OW3 H3A 72(2) 2_767 . ? OW4 OW3 H3A 63(3) 2_767 . ? O14 OW3 H3A 73(3) 1_655 . ? Na OW3 H3B 113(3) . . ? Na OW3 H3B 116(3) 2_767 . ? O8 OW3 H3B 1(3) 1_655 . ? O14 OW3 H3B 91(2) 2_767 . ? OW1 OW3 H3B 72(2) . . ? OW1 OW3 H3B 157(3) 2_767 . ? OW4 OW3 H3B 96(3) 2_767 . ? O14 OW3 H3B 53(3) 1_655 . ? H3A OW3 H3B 101(3) . . ? Na OW4 O4 125.56(12) . 2_676 ? Na OW4 O14 101.51(10) . . ? O4 OW4 O14 131.02(11) 2_676 . ? Na OW4 O12 155.55(13) . . ? O4 OW4 O12 76.88(8) 2_676 . ? O14 OW4 O12 60.65(8) . . ? Na OW4 N1 89.45(10) . . ? O4 OW4 N1 90.35(10) 2_676 . ? O14 OW4 N1 104.11(10) . . ? O12 OW4 N1 79.99(9) . . ? Na OW4 OW2 46.87(8) . . ? O4 OW4 OW2 88.88(10) 2_676 . ? O14 OW4 OW2 138.51(11) . . ? O12 OW4 OW2 135.91(13) . . ? N1 OW4 OW2 58.30(9) . . ? Na OW4 OW3 47.85(7) . 2_767 ? O4 OW4 OW3 149.82(13) 2_676 2_767 ? O14 OW4 OW3 57.95(8) . 2_767 ? O12 OW4 OW3 118.54(10) . 2_767 ? N1 OW4 OW3 116.82(10) . 2_767 ? OW2 OW4 OW3 94.47(9) . 2_767 ? Na OW4 H4A 128(3) . . ? O4 OW4 H4A 106(3) 2_676 . ? O14 OW4 H4A 30(3) . . ? O12 OW4 H4A 31(3) . . ? N1 OW4 H4A 90(3) . . ? OW2 OW4 H4A 145(3) . . ? OW3 OW4 H4A 88(3) 2_767 . ? Na OW4 H4B 125(3) . . ? O4 OW4 H4B 2(3) 2_676 . ? O14 OW4 H4B 131(3) . . ? O12 OW4 H4B 78(3) . . ? N1 OW4 H4B 93(3) . . ? OW2 OW4 H4B 90(3) . . ? OW3 OW4 H4B 148(3) 2_767 . ? H4A OW4 H4B 106(3) . . ? Na OW5 O7 107.69(11) . 2_676 ? Na OW5 O13 150.65(12) . 1_656 ? O7 OW5 O13 98.69(10) 2_676 1_656 ? Na OW5 N2 99.21(10) . . ? O7 OW5 N2 106.03(11) 2_676 . ? O13 OW5 N2 85.31(10) 1_656 . ? Na OW5 OW2 47.93(8) . . ? O7 OW5 OW2 82.20(9) 2_676 . ? O13 OW5 OW2 152.22(13) 1_656 . ? N2 OW5 OW2 68.00(10) . . ? Na OW5 O11 112.09(12) . 1_556 ? O7 OW5 O11 75.93(8) 2_676 1_556 ? O13 OW5 O11 61.76(7) 1_656 1_556 ? N2 OW5 O11 146.62(12) . 1_556 ? OW2 OW5 O11 143.21(12) . 1_556 ? Na OW5 O10 107.19(10) . 2_767 ? O7 OW5 O10 143.69(12) 2_676 2_767 ? O13 OW5 O10 50.95(7) 1_656 2_767 ? N2 OW5 O10 58.32(8) . 2_767 ? OW2 OW5 O10 114.97(10) . 2_767 ? O11 OW5 O10 99.89(8) 1_556 2_767 ? Na OW5 O13 114.59(10) . 2_676 ? O7 OW5 O13 51.86(7) 2_676 2_676 ? O13 OW5 O13 91.68(10) 1_656 2_676 ? N2 OW5 O13 54.21(8) . 2_676 ? OW2 OW5 O13 66.88(8) . 2_676 ? O11 OW5 O13 117.41(9) 1_556 2_676 ? O10 OW5 O13 103.55(10) 2_767 2_676 ? Na OW5 H5A 112(3) . . ? O7 OW5 H5A 118(3) 2_676 . ? O13 OW5 H5A 41(3) 1_656 . ? N2 OW5 H5A 112(3) . . ? OW2 OW5 H5A 158(3) . . ? O11 OW5 H5A 46(3) 1_556 . ? O10 OW5 H5A 55(3) 2_767 . ? O13 OW5 H5A 133(3) 2_676 . ? Na OW5 H5B 106(3) . . ? O7 OW5 H5B 6(3) 2_676 . ? O13 OW5 H5B 99(3) 1_656 . ? N2 OW5 H5B 112(3) . . ? OW2 OW5 H5B 85(3) . . ? O11 OW5 H5B 71(3) 1_556 . ? O10 OW5 H5B 146(3) 2_767 . ? O13 OW5 H5B 58(3) 2_676 . ? H5A OW5 H5B 114(3) . . ? O9 N1 O12 125.11(9) 2_766 2_676 ? O9 N1 O2 109.00(8) 2_766 . ? O12 N1 O2 118.55(9) 2_676 . ? O9 N1 O5 69.71(7) 2_766 . ? O12 N1 O5 118.45(9) 2_676 . ? O2 N1 O5 54.25(6) . . ? O9 N1 O4 116.88(8) 2_766 . ? O12 N1 O4 75.69(7) 2_676 . ? O2 N1 O4 53.83(6) . . ? O5 N1 O4 51.05(6) . . ? O9 N1 OW2 91.40(8) 2_766 . ? O12 N1 OW2 85.05(8) 2_676 . ? O2 N1 OW2 122.98(9) . . ? O5 N1 OW2 155.43(9) . . ? O4 N1 OW2 151.45(9) . . ? O9 N1 OW4 142.16(10) 2_766 . ? O12 N1 OW4 82.47(8) 2_676 . ? O2 N1 OW4 69.39(8) . . ? O5 N1 OW4 123.41(9) . . ? O4 N1 OW4 93.16(8) . . ? OW2 N1 OW4 63.15(8) . . ? O9 N1 OW1 79.62(8) 2_766 . ? O12 N1 OW1 141.70(9) 2_676 . ? O2 N1 OW1 68.54(8) . . ? O5 N1 OW1 96.54(8) . . ? O4 N1 OW1 122.37(9) . . ? OW2 N1 OW1 63.67(8) . . ? OW4 N1 OW1 64.38(7) . . ? O9 N1 O6 48.42(6) 2_766 1_655 ? O12 N1 O6 81.80(7) 2_676 1_655 ? O2 N1 O6 157.42(8) . 1_655 ? O5 N1 O6 108.91(7) . 1_655 ? O4 N1 O6 130.85(8) . 1_655 ? OW2 N1 O6 64.89(7) . 1_655 ? OW4 N1 O6 126.61(9) . 1_655 ? OW1 N1 O6 102.26(8) . 1_655 ? O9 N1 O13 50.38(6) 2_766 1_655 ? O12 N1 O13 79.80(7) 2_676 1_655 ? O2 N1 O13 124.11(8) . 1_655 ? O5 N1 O13 70.35(6) . 1_655 ? O4 N1 O13 87.25(7) . 1_655 ? OW2 N1 O13 110.12(8) . 1_655 ? OW4 N1 O13 161.59(9) . 1_655 ? OW1 N1 O13 129.97(8) . 1_655 ? O6 N1 O13 45.61(6) 1_655 1_655 ? O9 N1 O9 66.28(7) 2_766 . ? O12 N1 O9 158.17(8) 2_676 . ? O2 N1 O9 43.66(5) . . ? O5 N1 O9 43.86(5) . . ? O4 N1 O9 82.50(6) . . ? OW2 N1 O9 114.77(8) . . ? OW4 N1 O9 97.96(8) . . ? OW1 N1 O9 52.68(6) . . ? O6 N1 O9 114.10(7) 1_655 . ? O13 N1 O9 100.35(6) 1_655 . ? O9 N1 O3 43.62(6) 2_766 1_655 ? O12 N1 O3 115.20(8) 2_676 1_655 ? O2 N1 O3 123.99(8) . 1_655 ? O5 N1 O3 110.39(7) . 1_655 ? O4 N1 O3 160.44(8) . 1_655 ? OW2 N1 O3 48.07(6) . 1_655 ? OW4 N1 O3 104.09(8) . 1_655 ? OW1 N1 O3 59.92(6) . 1_655 ? O6 N1 O3 42.35(5) 1_655 1_655 ? O13 N1 O3 79.29(6) 1_655 1_655 ? O9 N1 O3 86.00(6) . 1_655 ? O9 N1 HN1A 121(2) 2_766 . ? O12 N1 HN1A 9(2) 2_676 . ? O2 N1 HN1A 116(2) . . ? O5 N1 HN1A 110(2) . . ? O4 N1 HN1A 69(2) . . ? OW2 N1 HN1A 93(2) . . ? OW4 N1 HN1A 90(2) . . ? OW1 N1 HN1A 151(2) . . ? O6 N1 HN1A 82(2) 1_655 . ? O13 N1 HN1A 73(2) 1_655 . ? O9 N1 HN1A 151(2) . . ? O3 N1 HN1A 119(2) 1_655 . ? O9 N1 HN1B 114(2) 2_766 . ? O12 N1 HN1B 116(3) 2_676 . ? O2 N1 HN1B 6(2) . . ? O5 N1 HN1B 60(2) . . ? O4 N1 HN1B 56(3) . . ? OW2 N1 HN1B 118(2) . . ? OW4 N1 HN1B 63(2) . . ? OW1 N1 HN1B 67(3) . . ? O6 N1 HN1B 162(3) 1_655 . ? O13 N1 HN1B 130(2) 1_655 . ? O9 N1 HN1B 48(2) . . ? O3 N1 HN1B 125(3) 1_655 . ? HN1A N1 HN1B 115(3) . . ? O9 N1 HN1C 85(2) 2_766 . ? O12 N1 HN1C 96(2) 2_676 . ? O2 N1 HN1C 117(2) . . ? O5 N1 HN1C 145(2) . . ? O4 N1 HN1C 158(2) . . ? OW2 N1 HN1C 11(2) . . ? OW4 N1 HN1C 65(2) . . ? OW1 N1 HN1C 54(2) . . ? O6 N1 HN1C 66(2) 1_655 . ? O13 N1 HN1C 112(2) 1_655 . ? O9 N1 HN1C 104(2) . . ? O3 N1 HN1C 41(2) 1_655 . ? HN1A N1 HN1C 104(3) . . ? HN1B N1 HN1C 113(3) . . ? O9 N1 HN1D 19(2) 2_766 . ? O12 N1 HN1D 116(2) 2_676 . ? O2 N1 HN1D 106(2) . . ? O5 N1 HN1D 57(2) . . ? O4 N1 HN1D 100(2) . . ? OW2 N1 HN1D 108(2) . . ? OW4 N1 HN1D 160(2) . . ? OW1 N1 HN1D 95(2) . . ? O6 N1 HN1D 53(2) 1_655 . ? O13 N1 HN1D 36(2) 1_655 . ? O9 N1 HN1D 68(2) . . ? O3 N1 HN1D 61(2) 1_655 . ? HN1A N1 HN1D 110(3) . . ? HN1B N1 HN1D 112(3) . . ? HN1C N1 HN1D 103(3) . . ? O13 N2 O14 127.17(12) 2_676 1_655 ? O13 N2 OW5 68.77(10) 2_676 . ? O14 N2 OW5 113.46(13) 1_655 . ? O13 N2 O7 94.52(10) 2_676 1_656 ? O14 N2 O7 136.93(12) 1_655 1_656 ? OW5 N2 O7 89.41(10) . 1_656 ? O13 N2 O10 121.30(11) 2_676 2_767 ? O14 N2 O10 104.30(11) 1_655 2_767 ? OW5 N2 O10 65.90(9) . 2_767 ? O7 N2 O10 50.84(7) 1_656 2_767 ? O13 N2 O8 142.14(12) 2_676 2_767 ? O14 N2 O8 86.85(9) 1_655 2_767 ? OW5 N2 O8 116.55(11) . 2_767 ? O7 N2 O8 50.09(7) 1_656 2_767 ? O10 N2 O8 50.73(7) 2_767 2_767 ? O13 N2 O11 62.80(9) 2_676 2_776 ? O14 N2 O11 114.11(12) 1_655 2_776 ? OW5 N2 O11 125.98(11) . 2_776 ? O7 N2 O11 72.48(9) 1_656 2_776 ? O10 N2 O11 122.93(11) 2_767 2_776 ? O8 N2 O11 90.12(10) 2_767 2_776 ? O13 N2 OW2 68.02(9) 2_676 . ? O14 N2 OW2 70.71(9) 1_655 . ? OW5 N2 OW2 57.98(8) . . ? O7 N2 OW2 146.47(12) 1_656 . ? O10 N2 OW2 112.99(11) 2_767 . ? O8 N2 OW2 148.71(12) 2_767 . ? O11 N2 OW2 118.56(10) 2_776 . ? O13 N2 OW3 120.81(12) 2_676 . ? O14 N2 OW3 58.72(8) 1_655 . ? OW5 N2 OW3 60.34(9) . . ? O7 N2 OW3 112.35(10) 1_656 . ? O10 N2 OW3 61.53(8) 2_767 . ? O8 N2 OW3 89.34(9) 2_767 . ? O11 N2 OW3 172.83(11) 2_776 . ? OW2 N2 OW3 60.59(8) . . ? O13 N2 OW4 103.46(10) 2_676 1_655 ? O14 N2 OW4 52.24(8) 1_655 1_655 ? OW5 N2 OW4 156.27(12) . 1_655 ? O7 N2 OW4 113.92(11) 1_656 1_655 ? O10 N2 OW4 132.02(11) 2_767 1_655 ? O8 N2 OW4 83.72(9) 2_767 1_655 ? O11 N2 OW4 62.00(8) 2_776 1_655 ? OW2 N2 OW4 98.31(9) . 1_655 ? OW3 N2 OW4 110.84(9) . 1_655 ? O13 N2 O12 75.90(8) 2_676 1_655 ? O14 N2 O12 52.52(7) 1_655 1_655 ? OW5 N2 O12 108.01(10) . 1_655 ? O7 N2 O12 154.78(12) 1_656 1_655 ? O10 N2 O12 153.20(11) 2_767 1_655 ? O8 N2 O12 129.17(10) 2_767 1_655 ? O11 N2 O12 82.45(9) 2_776 1_655 ? OW2 N2 O12 51.00(7) . 1_655 ? OW3 N2 O12 92.36(8) . 1_655 ? OW4 N2 O12 48.58(7) 1_655 1_655 ? O13 N2 OW5 49.38(7) 2_676 2_777 ? O14 N2 OW5 166.80(13) 1_655 2_777 ? OW5 N2 OW5 78.12(10) . 2_777 ? O7 N2 OW5 45.36(7) 1_656 2_777 ? O10 N2 OW5 85.95(9) 2_767 2_777 ? O8 N2 OW5 93.55(9) 2_767 2_777 ? O11 N2 OW5 52.72(7) 2_776 2_777 ? OW2 N2 OW5 113.29(10) . 2_777 ? OW3 N2 OW5 134.45(11) . 2_777 ? OW4 N2 OW5 114.67(10) 1_655 2_777 ? O12 N2 OW5 119.24(10) 1_655 2_777 ? O13 N2 HN2A 129(2) 2_676 . ? O14 N2 HN2A 103(2) 1_655 . ? OW5 N2 HN2A 102(2) . . ? O7 N2 HN2A 35(2) 1_656 . ? O10 N2 HN2A 39(2) 2_767 . ? O8 N2 HN2A 18(2) 2_767 . ? O11 N2 HN2A 91(2) 2_776 . ? OW2 N2 HN2A 150(2) . . ? OW3 N2 HN2A 91(2) . . ? OW4 N2 HN2A 100(2) 1_655 . ? O12 N2 HN2A 147(2) 1_655 . ? OW5 N2 HN2A 80(2) 2_777 . ? O13 N2 HN2B 123(2) 2_676 . ? O14 N2 HN2B 5(2) 1_655 . ? OW5 N2 HN2B 116(2) . . ? O7 N2 HN2B 140(2) 1_656 . ? O10 N2 HN2B 110(2) 2_767 . ? O8 N2 HN2B 90(2) 2_767 . ? O11 N2 HN2B 110(2) 2_776 . ? OW2 N2 HN2B 70(2) . . ? OW3 N2 HN2B 63(2) . . ? OW4 N2 HN2B 48(2) 1_655 . ? O12 N2 HN2B 48(2) 1_655 . ? OW5 N2 HN2B 162(2) 2_777 . ? HN2A N2 HN2B 106(3) . . ? O13 N2 HN2C 72(2) 2_676 . ? O14 N2 HN2C 104(2) 1_655 . ? OW5 N2 HN2C 10(2) . . ? O7 N2 HN2C 98(2) 1_656 . ? O10 N2 HN2C 69(2) 2_767 . ? O8 N2 HN2C 120(2) 2_767 . ? O11 N2 HN2C 133(2) 2_776 . ? OW2 N2 HN2C 50(2) . . ? OW3 N2 HN2C 53(2) . . ? OW4 N2 HN2C 148(2) 1_655 . ? O12 N2 HN2C 101(2) 1_655 . ? OW5 N2 HN2C 87(2) 2_777 . ? HN2A N2 HN2C 107(3) . . ? HN2B N2 HN2C 106(3) . . ? O13 N2 HN2D 39(2) 2_676 . ? O14 N2 HN2D 116(2) 1_655 . ? OW5 N2 HN2D 107(2) . . ? O7 N2 HN2D 88(2) 1_656 . ? O10 N2 HN2D 137(2) 2_767 . ? O8 N2 HN2D 116(2) 2_767 . ? O11 N2 HN2D 26(2) 2_776 . ? OW2 N2 HN2D 94(2) . . ? OW3 N2 HN2D 155(2) . . ? OW4 N2 HN2D 71(2) 1_655 . ? O12 N2 HN2D 70(2) 1_655 . ? OW5 N2 HN2D 52(2) 2_777 . ? HN2A N2 HN2D 114(3) . . ? HN2B N2 HN2D 111(3) . . ? HN2C N2 HN2D 111(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A OW1 H1A O5 0.80(2) 2.06(2) 2.858(3) 176(4) 2_766 OW1 H1B O10 0.80(2) 2.04(2) 2.839(3) 177(4) . OW2 H2A O6 0.80(2) 2.09(2) 2.869(4) 162(4) 2_676 OW2 H2B O3 0.79(2) 2.19(2) 2.952(3) 161(4) 1_655 OW2 H2B O12 0.79(2) 2.56(4) 3.111(3) 128(4) 1_655 OW3 H3A O14 0.82(2) 2.25(3) 3.042(3) 163(3) 2_767 OW3 H3B O8 0.81(2) 2.05(2) 2.862(3) 178(4) 1_655 OW4 H4A O12 0.82(2) 2.39(3) 3.059(3) 139(3) . OW4 H4A O14 0.82(2) 2.31(3) 2.986(3) 140(4) . OW4 H4B O4 0.80(2) 2.00(2) 2.801(3) 177(5) 2_676 OW5 H5A O13 0.76(2) 2.47(4) 2.991(3) 127(4) 1_656 OW5 H5B O7 0.82(2) 1.99(2) 2.804(3) 172(4) 2_676 N1 HN1A O12 0.89(2) 2.05(2) 2.917(3) 167(3) 2_676 N1 HN1B O2 0.85(2) 2.09(2) 2.935(3) 172(3) . N1 HN1C OW2 0.90(2) 2.17(2) 3.055(4) 165(3) . N1 HN1D O9 0.87(2) 2.05(3) 2.855(3) 153(3) 2_766 N2 HN2A O7 0.87(2) 2.42(3) 3.085(4) 133(3) 1_656 N2 HN2A O8 0.87(2) 2.34(2) 3.159(4) 156(3) 2_767 N2 HN2A O10 0.87(2) 2.47(3) 3.088(4) 128(3) 2_767 N2 HN2B O14 0.89(2) 2.06(2) 2.939(3) 172(3) 1_655 N2 HN2C OW5 0.867(19) 2.15(2) 3.000(4) 167(3) . N2 HN2D O11 0.85(2) 2.47(2) 3.213(4) 145(3) 2_776 N2 HN2D O13 0.85(2) 2.30(3) 2.901(4) 127(3) 2_676 _refine_diff_density_max 0.542 _refine_diff_density_min -0.616 _refine_diff_density_rms 0.122 _shelxl_version_number 2013-4 _shelx_res_file ; TITL JM-11944 CELL 0.71075 8.51435 10.42827 11.28270 68.595 87.253 67.112 ZERR 1 0.00031 0.00048 0.00079 0.005 0.006 0.005 LATT 1 SFAC V NA O H N K UNIT 10 2 38 34.64 3.66 0.34 L.S. 12 omit -5 -5 1 omit 6 -3 5 omit 0 4 0 omit 3 4 2 omit -3 1 3 omit -9 -4 6 OMIT -2 -3 2 OMIT -1 0 1 OMIT 4 0 2 omit 1 0 4 EQIV $1 -x+2, -y+1, -z+1 HTAB OW1 O5_$1 HTAB OW1 O10 EQIV $2 -x+1, -y+2, -z+1 HTAB OW2 O6_$2 EQIV $3 x+1, y, z HTAB OW2 O3_$3 HTAB OW2 O12_$3 EQIV $4 -x+2, -y+1, -z+2 HTAB OW3 O14_$4 HTAB OW3 O8_$3 HTAB OW4 O12 HTAB OW4 O14 HTAB OW4 O4_$2 EQIV $5 x+1, y, z+1 HTAB OW5 O13_$5 HTAB OW5 O7_$2 HTAB N1 O12_$2 HTAB N1 O2 HTAB N1 OW2 HTAB N1 O9_$1 HTAB N2 O7_$5 HTAB N2 O8_$4 HTAB N2 O10_$4 HTAB N2 O14_$3 HTAB N2 OW5 EQIV $6 -x+2, -y+2, -z+1 HTAB N2 O11_$6 HTAB N2 O13_$2 ACTA FMAP 2 PLAN 20 HTAB BOND $H CONN K 8 $O 3.2 EXYZ N1 K EADP N1 K ACTA DFIX 0.82 0.03 OW1 H1A OW1 H1B DFIX 0.82 0.03 OW2 H2A OW2 H2B DFIX 0.82 0.03 OW3 H3A OW3 H3B DFIX 0.82 0.03 OW4 H4A OW4 H4B DFIX 0.82 0.03 OW5 H5A OW5 H5B DFIX 1.3 0.03 H1A H1B H2A H2B H3A H3B DFIX 1.3 0.03 H4A H4B H5A H5B DFIX 0.9 0.03 N1 HN1a N1 HN1b N1 HN1c N1 HN1d DFIX 1.45 0.03 HN1a HN1b HN1a HN1c HN1a HN1d HN1b HN1c HN1b HN1d HN1c HN1d DFIX 0.9 0.03 N2 HN2a N2 HN2b N2 HN2c N2 HN2d DFIX 1.45 0.03 HN2a HN2b HN2a HN2c HN2a HN2d HN2b HN2c HN2b HN2d HN2c HN2d SIZE 0.180 0.090 0.035 WGHT 0.049400 0.088400 FVAR 0.70806 0.82842 V1 1 0.376782 0.782914 0.497498 11.00000 0.02442 0.01479 = 0.02071 -0.00774 0.00147 -0.00465 V2 1 0.690112 0.502795 0.480261 11.00000 0.01711 0.01638 = 0.01860 -0.00680 0.00186 -0.00526 V3 1 0.171512 0.783887 0.277901 11.00000 0.02024 0.01914 = 0.02338 -0.00455 -0.00250 -0.00382 V4 1 0.526657 0.495516 0.739820 11.00000 0.02408 0.01835 = 0.01739 -0.00805 0.00165 -0.00612 V5 1 0.529401 0.791363 0.237743 11.00000 0.02390 0.01891 = 0.02101 -0.00430 0.00175 -0.00794 NA 2 0.931309 0.667672 0.872561 11.00000 0.03773 0.02977 = 0.03536 -0.01173 0.00353 -0.01349 O1 3 0.432697 0.624198 0.394580 11.00000 0.01817 0.01408 = 0.01944 -0.00588 0.00137 -0.00362 O2 3 0.603280 0.620346 0.584116 11.00000 0.02153 0.01826 = 0.01900 -0.00787 0.00139 -0.00711 O3 3 0.316059 0.615610 0.614578 11.00000 0.02093 0.01813 = 0.01977 -0.00930 0.00289 -0.00437 O4 3 0.483194 0.869053 0.367618 11.00000 0.02519 0.01493 = 0.02517 -0.00564 0.00099 -0.00767 O5 3 0.738835 0.633136 0.359601 11.00000 0.02065 0.02139 = 0.02253 -0.00727 0.00397 -0.00872 O6 3 0.170662 0.864035 0.401753 11.00000 0.02335 0.01833 = 0.02535 -0.00940 -0.00026 -0.00273 O7 3 0.298236 0.880316 0.177829 11.00000 0.02416 0.01939 = 0.02296 -0.00467 -0.00224 -0.00530 O8 3 0.438872 0.358571 0.828069 11.00000 0.02423 0.02272 = 0.01991 -0.00868 0.00369 -0.00780 O9 3 0.874438 0.378804 0.574116 11.00000 0.01857 0.02180 = 0.02346 -0.00780 0.00184 -0.00579 O10 3 0.749100 0.365452 0.793260 11.00000 0.02121 0.02352 = 0.02088 -0.00779 -0.00070 -0.00653 O11 3 0.610762 0.896459 0.139187 11.00000 0.03430 0.02992 = 0.03011 -0.00534 0.00622 -0.01708 O12 3 0.342261 0.882453 0.584538 11.00000 0.03288 0.02153 = 0.03199 -0.01479 0.00325 -0.00693 O13 3 -0.021719 0.881635 0.209739 11.00000 0.02604 0.02754 = 0.03445 -0.00807 -0.00516 -0.00415 O14 3 0.492213 0.597656 0.825112 11.00000 0.03414 0.02704 = 0.02521 -0.01520 0.00428 -0.01060 OW1 3 0.978874 0.510261 0.759242 11.00000 0.04240 0.06091 = 0.07754 -0.05366 0.03167 -0.02954 H1A 4 1.054162 0.471467 0.722741 11.00000 -1.20000 H1B 4 0.915238 0.468187 0.767152 11.00000 -1.20000 OW2 3 1.030840 0.818292 0.704109 11.00000 0.05065 0.03538 = 0.05796 -0.01614 0.02910 -0.01543 H2A 4 0.994192 0.907943 0.668625 11.00000 -1.20000 H2B 4 1.114554 0.780550 0.674637 11.00000 -1.20000 OW3 3 1.207513 0.485693 0.986499 11.00000 0.03045 0.04600 = 0.02931 -0.01633 0.00565 -0.01048 H3A 4 1.275403 0.480285 1.038586 11.00000 -1.20000 H3B 4 1.271691 0.448892 0.941242 11.00000 -1.20000 OW4 3 0.657381 0.817211 0.751885 11.00000 0.04356 0.02364 = 0.07096 -0.00763 -0.01789 -0.01018 H4A 4 0.585734 0.789605 0.735619 11.00000 -1.20000 H4B 4 0.616007 0.906994 0.720367 11.00000 -1.20000 OW5 3 0.930751 0.828455 0.973306 11.00000 0.05567 0.03348 = 0.02882 -0.00918 -0.00287 -0.00525 H5A 4 0.920077 0.798397 1.043833 11.00000 -1.20000 H5B 4 0.855734 0.911044 0.932157 11.00000 -1.20000 N1 5 0.821137 0.790416 0.509651 21.00000 0.03317 0.03037 = 0.03822 -0.01702 0.00595 -0.01089 K 6 0.821137 0.790416 0.509651 -21.00000 0.03317 0.03037 = 0.03822 -0.01702 0.00595 -0.01089 HN1A 4 0.767645 0.889165 0.469132 10.83000 -1.20000 HN1B 4 0.755252 0.744867 0.537344 10.83000 -1.20000 HN1C 4 0.892866 0.780050 0.572150 10.83000 -1.20000 HN1D 4 0.891598 0.752688 0.460879 10.83000 -1.20000 REM N2 5 1.283612 0.822388 0.930136 11.00000 0.04483 0.02673 = 0.03020 -0.01019 -0.00240 -0.00027 HN2A 4 1.333153 0.784369 1.008345 11.00000 -1.20000 HN2B 4 1.346633 0.761538 0.891998 11.00000 -1.20000 HN2C 4 1.185504 0.814737 0.935133 11.00000 -1.20000 HN2D 4 1.272107 0.912574 0.887886 11.00000 -1.20000 HKLF 4 REM JM-11944 REM R1 = 0.0370 for 2890 Fo > 4sig(Fo) and 0.0547 for all 3882 data REM 299 parameters refined using 35 restraints END WGHT 0.0494 0.0884 REM Instructions for potential hydrogen bonds HTAB OW1 O5_$1 HTAB OW1 O10 HTAB OW2 O6_$2 HTAB OW2 O3_$3 HTAB OW2 O12_$3 HTAB OW3 O14_$4 HTAB OW3 O8_$3 HTAB OW4 O12 HTAB OW4 O14 HTAB OW4 O4_$2 HTAB OW5 O13_$5 HTAB OW5 O7_$2 HTAB N1 O12_$2 HTAB N1 O2 HTAB N1 OW2 HTAB N1 O9_$1 HTAB N2 O7_$5 HTAB N2 O8_$4 HTAB N2 O10_$4 HTAB N2 O14_$3 HTAB N2 OW5 HTAB N2 O11_$6 HTAB N2 O13_$2 REM Highest difference peak 0.542, deepest hole -0.616, 1-sigma level 0.122 Q1 1 0.9728 0.9357 0.9621 11.00000 0.05 0.48 Q2 1 0.4626 0.8425 0.3273 11.00000 0.05 0.48 Q3 1 0.6443 0.8050 0.1661 11.00000 0.05 0.46 Q4 1 0.8032 0.5243 0.4214 11.00000 0.05 0.45 Q5 1 0.6126 0.8745 0.1924 11.00000 0.05 0.45 Q6 1 0.2967 0.8449 0.2424 11.00000 0.05 0.45 Q7 1 0.8858 0.4968 0.7016 11.00000 0.05 0.45 Q8 1 0.6318 0.5544 0.5533 11.00000 0.05 0.44 Q9 1 0.5136 0.5736 0.7601 11.00000 0.05 0.43 Q10 1 0.2187 0.9031 0.1525 11.00000 0.05 0.43 Q11 1 0.5651 0.8942 0.0987 11.00000 0.05 0.43 Q12 1 0.9148 0.5581 0.7636 11.00000 0.05 0.41 Q13 1 0.7878 0.6257 0.3576 11.00000 0.05 0.41 Q14 1 0.4805 0.3934 0.8835 11.00000 0.05 0.41 Q15 1 1.0302 0.7731 0.5305 11.00000 0.05 0.41 Q16 1 0.3369 0.6178 0.6505 11.00000 0.05 0.40 Q17 1 0.5967 0.5202 0.8075 11.00000 0.05 0.40 Q18 1 0.6082 0.6830 0.5580 11.00000 0.05 0.40 Q19 1 0.0894 0.7726 0.2041 11.00000 0.05 0.40 Q20 1 0.7919 0.9284 0.7428 11.00000 0.05 0.40 ; _shelx_res_checksum 60881 _shelx_hkl_file ; 1 0 -1 8433.80 192.95 -1 0 1 8374.24 191.98 -1 0 1 8152.65 187.30 1 0 -1 8057.16 186.10 1 0 1 112.11 2.56 -1 0 -1 99.78 2.58 0 1 -1 1206.20 19.15 0 -1 1 1200.72 20.60 -1 -1 1 117.28 2.02 1 1 -1 110.49 1.81 -1 -1 1 118.85 4.04 0 1 2 463.62 9.97 0 -1 -2 453.70 9.73 0 -1 -2 467.40 9.80 0 1 2 451.82 9.98 0 0 -2 1176.12 19.02 0 0 2 1209.83 26.72 0 0 -2 1185.49 22.67 -1 1 1 132.64 5.16 -1 1 1 138.10 4.28 1 -1 -1 132.11 6.14 1 -1 -1 135.36 5.12 1 2 1 34.92 3.33 1 2 1 27.22 4.99 -1 -2 -1 37.76 5.26 -1 -2 -1 35.54 3.23 1 -1 0 70.78 2.35 -1 1 0 84.02 4.05 1 -1 0 78.35 4.16 1 1 2 465.59 12.60 -1 -1 -2 439.97 11.75 1 1 2 449.24 10.19 -1 -1 -2 450.70 13.48 0 2 1 1274.67 29.06 0 2 1 1302.15 30.47 0 -2 -1 1273.85 25.06 0 -2 -1 1278.16 25.94 1 2 0 105.70 6.04 -1 -2 0 103.16 3.88 -1 0 2 219.05 6.32 1 0 -2 227.79 8.73 1 0 -2 224.67 5.70 -1 0 2 224.13 5.52 0 -2 0 1424.99 30.46 0 2 0 1372.23 26.24 1 2 2 221.07 11.31 1 2 2 218.83 7.41 -1 -2 -2 209.46 11.07 -1 -2 -2 222.78 7.32 0 2 2 948.02 21.13 0 -2 -2 950.24 22.12 0 -2 -2 986.44 21.60 0 2 2 950.20 21.43 -2 -1 0 41.94 1.39 2 1 0 57.76 3.38 -1 1 2 2347.52 50.24 1 -1 -2 2402.52 47.17 1 -1 -2 2319.96 46.44 -1 1 2 2388.25 47.35 1 0 2 429.78 8.63 1 0 2 432.37 9.52 -1 0 -2 424.63 12.12 1 -1 1 1072.91 24.42 -2 -1 -1 27.80 1.33 2 1 1 30.27 2.52 2 1 1 29.69 3.65 -1 -1 2 134.73 5.83 1 1 -2 134.04 8.92 0 -1 2 71.52 4.92 0 -1 2 76.98 2.52 0 1 -2 79.50 4.81 2 0 0 548.85 6.23 2 0 0 542.77 12.70 1 2 -1 560.93 10.52 -1 -2 1 576.52 11.13 -2 -1 1 0.50 1.15 -2 -2 -1 6603.00 150.74 -2 -2 -1 6271.03 149.65 2 2 1 6371.98 151.41 2 2 1 6655.68 150.71 2 0 -1 5240.00 106.66 -2 0 1 5456.30 110.79 2 0 -1 4744.65 107.51 -2 -2 0 12.16 3.50 2 2 0 10.54 3.46 0 -1 -3 1429.88 27.60 0 1 3 1436.45 30.33 0 1 3 1437.74 28.19 0 -1 -3 1441.88 30.36 0 2 -1 344.48 10.02 0 -2 1 332.32 7.16 -1 2 1 432.22 9.94 -1 2 1 464.83 16.24 1 -2 -1 452.26 10.49 1 -2 -1 453.34 12.00 2 0 1 58.41 2.61 0 0 3 2909.63 63.67 0 0 -3 2900.37 68.55 0 0 -3 2905.33 58.31 1 3 1 36.44 4.27 -1 -3 -1 63.09 7.30 -1 -3 -1 44.47 4.47 1 3 1 37.95 4.51 -1 -1 -3 32.49 3.57 -1 -1 -3 34.45 3.74 1 1 3 32.61 3.65 1 1 3 33.41 3.73 0 2 3 86.38 5.42 0 -2 -3 56.44 5.12 0 -2 -3 57.96 5.41 0 2 3 65.39 5.22 2 2 2 4884.20 114.36 -2 -2 -2 4844.44 113.22 2 2 2 4868.85 119.42 -2 -2 -2 4872.48 108.08 -1 -2 -3 304.75 9.46 1 2 3 299.21 9.65 -1 -2 -3 311.99 9.45 1 2 3 298.81 13.14 2 1 2 460.54 12.49 2 1 2 452.79 8.50 -2 -1 -2 464.80 10.92 -1 2 2 600.23 14.47 -1 2 2 590.43 19.17 1 -2 -2 592.72 14.76 1 -2 -2 621.57 14.71 1 3 2 807.83 19.86 1 3 2 783.86 25.52 -1 -3 -2 821.07 25.26 -1 -3 -2 785.71 19.76 1 -2 0 1437.66 31.07 1 -2 0 1467.12 28.29 -1 2 0 1442.98 30.64 2 2 -1 1218.45 22.35 -2 -2 1 1253.96 21.16 1 -1 -3 133.26 8.10 -1 1 3 143.13 5.16 1 -1 -3 144.77 9.14 -1 1 3 140.30 6.17 1 0 -3 2.25 1.82 -1 0 3 0.79 2.37 -1 0 3 1.74 1.72 1 0 -3 1.15 2.29 2 0 -2 7664.55 185.45 2 0 -2 7389.05 181.32 -2 0 2 7947.29 188.87 -2 0 2 7291.99 179.15 -1 -3 0 463.08 11.51 1 3 0 464.51 14.31 2 -1 -1 591.30 12.51 2 -1 -1 598.10 18.89 -2 1 1 585.12 14.57 -2 1 1 587.57 10.50 2 1 -2 1293.75 29.30 2 1 -2 1210.51 21.03 -2 -1 2 1289.23 25.82 0 3 1 537.69 13.74 0 3 1 567.92 14.42 0 -3 -1 537.79 13.93 0 -3 -1 544.59 14.39 1 -1 2 463.95 10.52 1 -1 2 444.80 9.86 2 3 1 1208.39 25.67 -2 -3 -1 1211.50 25.72 -2 -3 -1 1244.33 26.17 2 3 1 1231.73 25.93 2 -1 0 3.10 4.31 -2 1 0 3.08 2.73 2 -1 0 3.04 1.07 0 3 2 517.49 14.33 0 -3 -2 513.07 19.31 0 3 2 525.05 15.01 0 -3 -2 490.27 19.78 1 0 3 7051.49 176.55 -1 0 -3 7333.15 188.57 1 0 3 7482.70 182.40 1 2 -2 292.27 4.97 -1 -2 2 288.50 9.95 -1 -2 2 294.62 5.35 -2 -3 -2 8749.20 230.35 2 3 2 8992.74 234.92 2 3 2 8809.75 232.26 -2 -3 -2 8769.37 231.13 2 3 0 49.66 3.46 -2 -3 0 45.52 3.23 -2 1 213777.93 382.76 2 -1 -214695.94 409.24 -2 1 213254.29 390.47 2 -1 -213571.90 390.31 1 3 3 5516.42 144.37 -1 -3 -3 5461.58 135.55 -1 -3 -3 5468.78 134.97 1 3 3 5569.13 138.30 2 0 2 7311.68 175.09 -2 0 -2 7242.53 174.33 0 -3 019996.49 630.90 0 3 020119.19 633.83 1 -2 -3 885.14 26.08 1 -2 -3 915.07 25.32 -1 2 3 896.02 21.04 -1 2 3 921.53 25.97 -1 -1 3 2.64 0.74 1 1 -3 3.65 4.54 -1 -1 3 4.14 2.84 -1 2 -1 1001.63 21.95 1 -2 1 992.54 21.50 0 -1 3 3687.75 85.84 0 -1 3 3871.59 78.58 0 1 -3 3754.02 87.30 0 -2 2 26.45 4.09 0 -2 2 23.18 3.72 2 2 3 40.91 4.72 2 2 3 49.24 6.13 -2 -2 -3 39.11 3.70 -2 -2 -3 40.37 4.65 0 -3 -3 1083.19 32.46 0 3 3 1081.84 27.08 0 -3 -3 1050.81 26.92 0 3 3 1105.48 27.26 2 -1 1 1089.65 25.16 -3 -1 0 250.54 3.99 1 3 -1 2070.85 39.84 -1 -3 1 2031.64 42.32 0 -1 -4 2549.59 64.09 0 1 4 2592.02 54.57 0 1 4 2654.30 67.09 0 -1 -4 2591.70 53.94 -2 -2 212549.82 362.86 2 2 -213793.90 349.74 3 2 0 218.98 7.35 -3 -2 0 212.95 4.99 2 1 3 1400.82 31.80 2 1 3 1389.73 28.03 -2 -1 -3 1382.24 28.01 -2 -1 -3 1283.70 29.62 3 2 1 7362.56 170.50 3 2 1 6832.40 181.89 -3 -2 -1 7309.96 169.94 -2 0 3 576.94 11.27 -2 0 3 580.79 13.78 2 0 -3 579.95 13.68 2 0 -3 580.65 13.72 0 -2 -4 1045.77 24.76 0 -2 -4 1031.25 28.46 0 2 4 1045.07 24.70 0 2 4 1044.02 25.31 3 1 1 1859.09 29.99 -3 -1 -1 1893.56 30.58 -3 -1 1 141.15 4.43 -2 -3 -3 2420.30 60.12 -2 -3 -3 2370.93 54.81 2 3 3 2401.10 55.25 2 3 3 2409.73 55.37 -1 -2 -4 164.80 11.23 1 2 4 152.68 10.53 -1 -2 -4 157.80 6.99 1 2 4 156.27 11.30 2 3 -1 194.26 6.92 -2 -3 1 185.40 4.75 -1 -1 -4 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7.60 -7 -3 4 81.23 10.71 7 3 -4 88.12 11.15 -7 -4 -5 494.60 18.44 7 4 5 511.01 15.78 7 4 5 570.65 41.29 -4 -8 2 -6.47 5.22 4 8 -2 2.75 5.46 -4 -8 2 -4.98 6.85 -6 -8 0 63.25 12.98 -6 -8 0 55.29 10.70 6 8 0 72.24 14.38 5 9 5 19.77 15.75 5 9 5 12.04 9.24 -5 -9 -5 12.92 9.53 -5 -9 -5 34.89 9.84 -6 2 5 131.83 13.97 6 -2 -5 147.44 20.22 6 -2 -5 132.65 12.09 -2 -3 8 297.38 21.32 5 8 7 288.50 23.52 -5 -8 -7 316.91 22.80 -5 -8 -7 295.52 21.15 5 8 7 332.33 20.80 0 -1 -10 30.17 5.57 0 1 10 10.53 10.63 0 -1 -10 17.86 10.40 0 1 10 21.62 9.69 1 -1 -10 1875.51 57.42 -1 1 10 1878.54 59.98 1 -1 -10 2007.87 68.39 -1 1 10 1962.22 68.65 0 -7 -9 498.26 27.94 0 7 9 494.02 27.59 0 7 9 476.86 41.97 0 -7 -9 486.14 28.66 4 2 -8 1492.60 52.82 -4 -2 8 1518.43 54.30 5 3 8 182.39 17.85 5 3 8 187.20 13.83 -5 -3 -8 159.53 19.36 7 2 4 2.84 7.43 7 2 4 2.98 1.58 7 1 3 114.64 23.14 7 1 3 93.71 14.36 -5 -1 -7 398.43 23.49 5 1 7 374.25 17.27 5 1 7 384.78 23.20 6 4 7 3.56 10.02 6 4 7 18.60 6.46 -6 -4 -7 22.93 5.64 6 6 7 1570.99 59.71 6 6 7 1526.46 51.95 -6 -6 -7 1539.12 73.80 -6 -6 -7 1553.19 50.50 -1 -3 8 163.96 15.96 -1 -3 8 106.89 5.61 -1 -3 8 129.83 5.99 3 9 7 -0.02 13.75 -3 -9 -7 6.10 8.42 -3 -9 -7 16.36 8.75 3 9 7 -0.62 13.26 7 7 4 1780.54 64.27 -7 -7 -4 1879.21 66.47 -7 -7 -4 1942.11 71.61 -4 -5 6 12.42 8.32 -2 0 -9 12.77 7.48 2 0 9 23.44 12.21 2 0 9 -4.00 8.58 -4 -8 -8 260.66 20.81 -4 -8 -8 271.91 22.28 4 8 8 308.71 31.46 4 8 8 279.48 22.98 -7 -6 -5 196.37 16.96 7 6 5 197.24 18.47 7 6 5 179.95 11.14 2 9 7 4.75 14.01 -2 -9 -7 6.19 14.08 2 9 7 12.67 9.26 -2 -9 -7 9.63 8.71 -1 8 1 270.24 27.46 1 -8 -1 238.69 18.49 1 -8 -1 179.95 27.77 -6 1 6 219.90 18.47 6 -1 -6 232.44 12.15 6 -1 -6 218.38 21.01 -3 -9 0 28.54 7.76 3 9 0 29.70 8.11 -3 -9 0 26.67 10.98 -4 -6 5 225.24 18.38 4 3 9 1000.05 38.04 -4 -3 -9 953.86 36.35 4 3 9 969.17 52.79 -1 -6 -10 44.49 10.45 1 6 10 22.76 19.12 1 6 10 15.36 15.94 -1 -6 -10 22.25 11.84 2 -7 -7 14.01 15.37 -2 7 7 10.77 12.89 2 -7 -7 3.48 8.24 -2 7 7 23.96 9.66 -7 -7 0 146.90 11.77 7 7 0 127.80 17.00 -1 -6 5 130.57 15.91 -1 -6 5 143.40 11.50 4 -4 3 382.29 22.04 4 -4 3 341.82 16.83 -3 6 7 24.60 13.61 3 -6 -7 21.71 14.12 3 -6 -7 9.13 7.81 -3 6 7 3.17 11.91 -2 2 10 23.48 5.84 2 -2 -10 21.71 9.64 -2 2 10 15.30 9.91 2 -2 -10 17.23 9.49 3 -5 3 27.03 8.04 3 -5 3 35.16 13.49 -5 -9 -1 21.73 12.99 5 9 1 49.82 9.29 -5 -9 -1 36.30 10.63 -3 -7 4 443.71 36.92 -3 -7 4 453.06 14.87 -7 -5 3 1169.40 37.75 7 5 -3 1087.85 31.64 7 5 -3 1103.21 30.91 -3 4 9 8.48 9.49 3 -4 -9 0.08 10.34 3 -4 -9 4.92 6.75 -3 4 9 5.52 11.28 -2 -6 -10 342.57 33.73 2 6 10 394.22 25.87 2 6 10 342.28 24.19 -2 -6 -10 397.82 36.24 5 7 8 -7.45 12.04 -5 -7 -8 9.25 9.04 -5 -7 -8 13.16 11.21 5 7 8 14.83 13.57 6 -3 -2 245.63 26.32 6 -3 -2 182.64 10.21 2 -3 -10 109.82 16.10 2 -3 -10 81.21 14.44 -2 3 10 98.44 10.21 -2 3 10 113.91 15.11 -3 -1 -9 22.79 7.79 3 1 9 7.37 7.77 3 1 9 9.94 11.55 -3 -1 9 425.84 24.99 3 1 -9 419.96 25.98 4 -5 1 357.84 22.16 4 -5 1 322.29 23.23 -1 7 -2 9.01 10.02 1 -7 2 12.60 7.89 1 -7 2 4.37 10.52 0 7 -3 540.54 21.17 0 -7 3 589.17 30.75 -4 -9 0 630.98 33.24 -4 -9 0 605.15 31.43 4 9 0 612.46 25.11 7 6 -2 35.87 5.92 -7 -6 2 22.79 11.49 -7 -6 2 34.85 7.50 6 -3 -3 0.03 6.50 6 -3 -3 2.80 3.99 -1 -9 -1 40.17 11.68 -1 -9 -1 34.49 10.75 1 9 1 34.77 9.82 -3 -3 8 308.34 30.82 1 -5 -10 310.28 32.84 -1 5 10 294.56 33.49 1 -5 -10 283.00 20.35 -1 5 10 318.26 28.43 -2 -7 4 3.33 5.17 -2 -7 4 1.00 11.43 3 -6 1 360.17 21.00 -3 6 -1 382.58 22.07 3 -6 1 367.78 22.37 0 8 8 5.97 7.40 0 8 8 4.12 7.84 0 -8 -8 -2.51 7.67 0 -8 -8 11.03 12.72 7 0 -4 220.02 14.94 -7 0 4 210.52 12.61 -5 -3 7 241.81 17.94 0 -9 -4 7.98 10.24 0 9 4 16.28 9.81 0 -9 -4 18.96 9.70 -6 -3 6 37.40 14.08 6 3 -6 54.15 3.06 6 3 -6 62.03 5.05 0 -4 7 601.94 41.50 0 -4 7 590.47 18.12 0 -4 7 591.57 22.79 2 2 10 -2.39 7.24 -2 -2 -10 -2.60 7.01 2 2 10 -5.02 5.65 7 3 5 272.58 13.67 -7 -3 -5 281.94 12.03 7 3 5 298.43 32.74 7 0 2 -6.93 8.19 1 -1 9 100.13 14.47 1 -1 9 104.65 13.15 -1 1 -9 124.45 14.77 1 1 10 701.22 34.44 -1 -1 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-4 177.09 12.34 -7 -4 4 158.58 10.81 3 -2 7 15.23 9.28 3 -2 7 2.91 9.32 3 -2 7 8.17 6.93 0 -9 -5 427.13 27.09 0 9 5 409.45 26.95 0 -9 -5 460.80 41.10 0 9 5 397.81 26.04 0 -5 6 81.09 10.33 0 -5 6 59.67 13.43 4 7 9 310.42 34.98 4 7 9 322.96 24.34 -4 -7 -9 289.22 24.38 -4 -7 -9 318.41 22.01 -5 -9 -6 59.68 21.78 -5 -9 -6 124.60 15.55 5 9 6 83.88 15.88 5 9 6 108.65 14.67 3 -3 6 31.67 8.23 3 -3 6 35.67 7.94 3 -3 6 21.61 7.64 -4 -7 4 48.71 11.03 4 7 -4 37.57 2.42 -4 -7 4 43.10 2.81 8 3 0 168.88 16.04 8 3 0 193.68 16.10 5 0 -8 28.09 8.39 -5 0 8 17.35 8.31 5 0 -8 29.94 9.08 -4 4 8 308.94 20.53 4 -4 -8 278.35 20.65 -4 4 8 315.42 19.71 4 -4 -8 334.95 18.87 -6 -3 -7 266.22 18.93 6 3 7 274.59 20.67 6 3 7 255.60 22.07 1 -6 4 1456.11 54.30 1 -6 4 1472.72 45.12 -6 -7 -7 11.98 12.93 -6 -7 -7 6.21 6.24 6 7 7 4.64 6.37 6 7 7 6.62 8.64 -1 -8 2 13.60 6.06 1 8 -2 3.72 8.60 -1 -8 2 1.93 8.67 1 9 7 -7.81 7.13 -1 -9 -7 -4.46 7.09 1 9 7 -0.08 7.47 -1 -9 -7 6.11 7.60 5 -3 3 13.92 5.13 5 -3 3 11.68 4.87 5 -3 3 25.79 8.88 -1 8 7 511.19 28.48 1 -8 -7 534.91 28.80 -1 8 7 531.18 31.88 1 -8 -7 520.92 32.78 4 -1 -9 682.36 42.44 4 -1 -9 722.98 24.99 -4 1 9 686.16 42.49 -4 1 9 667.10 20.58 0 -3 8 574.18 28.12 0 -3 8 479.89 17.45 0 -3 8 535.37 19.93 3 -7 -4 120.27 13.24 -3 7 4 90.15 25.17 3 -7 -4 95.29 25.43 -5 1 8 1666.19 47.34 5 -1 -8 1653.92 66.96 5 -1 -8 1599.52 49.19 -5 1 8 1594.78 65.19 3 -7 -3 567.85 31.98 3 -7 -3 561.03 38.77 -3 7 3 553.38 29.44 8 3 1 2.54 6.13 8 3 1 1.02 6.04 2 8 9 172.70 20.31 -2 -8 -9 220.32 21.42 -2 -8 -9 183.24 20.41 2 8 9 211.65 31.77 4 -2 6 2.66 5.32 4 -2 6 -0.11 4.44 4 -2 6 2.13 5.56 -6 3 4 1.15 6.00 6 -3 -4 5.98 5.29 6 -3 -4 9.39 7.18 -5 -8 2 386.86 24.88 5 8 -2 385.44 16.10 -5 -8 2 385.37 19.01 -8 -5 -1 2096.50 54.25 -8 -5 -1 1939.62 47.89 8 5 1 2270.76 73.57 -4 6 3 46.30 12.67 4 -6 -3 40.84 12.49 4 -6 -3 40.22 8.64 5 -4 1 92.65 11.09 5 -4 1 62.26 7.76 5 -4 1 112.68 14.07 5 -4 -6 134.54 16.71 -5 4 6 150.74 15.46 5 -4 -6 120.56 15.02 -5 4 6 131.28 17.73 7 -1 0 15.07 15.08 2 -4 -10 1983.16 67.16 2 -4 -10 1986.08 71.18 -2 4 10 1972.76 86.71 -2 4 10 1993.92 77.98 4 -5 -7 12.61 12.21 -4 5 7 26.59 9.54 4 -5 -7 28.22 9.73 -4 5 7 13.04 8.26 -7 -7 -5 134.55 12.36 7 7 5 155.61 17.06 7 7 5 154.96 11.43 -7 -7 -5 134.52 16.66 7 -1 -3 2.66 6.09 8 4 2 37.59 17.10 8 3 -1 158.18 21.22 8 3 -1 153.50 14.22 6 0 5 403.00 23.99 6 0 5 328.46 13.14 6 0 5 319.04 23.00 2 -6 3 283.54 17.38 2 -6 3 236.09 17.97 -4 6 4 143.04 26.41 4 -6 -4 143.24 19.25 4 -6 -4 132.06 26.13 4 -1 7 388.18 26.44 4 -1 7 386.39 21.56 4 -1 7 365.66 20.05 6 8 -1 48.49 8.30 -6 -8 1 59.46 7.17 -6 -8 1 35.15 10.55 -6 -9 -3 1132.91 56.47 -6 -9 -3 1149.54 46.97 6 9 3 1113.74 45.81 2 -3 7 431.59 32.03 2 -3 7 428.57 25.62 2 -3 7 393.49 17.80 -4 2 9 2181.01 63.16 4 -2 -9 2284.33 80.05 4 -2 -9 2134.85 72.12 -4 2 9 2114.83 73.40 8 4 -1 1.33 4.92 8 4 -1 0.07 4.95 -8 -4 1 -0.57 1.92 -8 -4 1 2.47 1.40 -8 -5 -2 432.01 11.48 8 5 2 497.06 25.49 -1 0 10 149.09 18.56 -1 0 10 133.18 8.32 1 0 -10 133.85 17.06 3 6 10 251.78 22.04 -3 -6 -10 256.18 21.43 3 6 10 292.19 32.57 -3 -6 -10 272.31 21.06 7 7 -1 45.94 11.62 -7 -7 1 48.64 13.51 -8 -5 0 199.21 7.90 -8 -5 0 235.12 10.31 8 5 0 249.22 15.81 -1 -2 9 2.25 1.99 -1 -2 9 25.30 11.80 -1 -2 9 4.88 2.47 6 6 -4 201.29 7.69 -6 -6 4 322.13 25.33 -4 0 9 157.73 6.82 4 0 -9 177.42 7.62 -4 0 9 155.10 15.70 4 0 -9 175.69 16.21 5 1 -8 170.97 21.92 -5 -1 8 162.40 14.98 5 1 -8 150.22 6.32 -2 -2 9 408.35 26.81 2 2 -9 447.89 26.86 -7 -2 5 106.72 8.27 7 2 -5 103.23 8.66 7 2 -5 121.68 9.14 3 -1 8 28.59 12.18 3 -1 8 24.98 10.60 3 -1 8 6.57 6.55 4 -6 -2 6.14 10.42 4 -6 -2 18.92 9.42 -4 6 2 11.81 9.77 5 2 8 142.51 19.86 5 2 8 160.22 17.21 -5 -2 -8 182.81 13.19 3 8 9 53.37 14.91 -3 -8 -9 42.87 21.41 -3 -8 -9 78.84 14.96 3 8 9 68.28 21.66 6 9 4 342.23 35.13 -6 -9 -4 431.75 34.38 -6 -9 -4 342.42 35.03 6 -3 0 134.19 8.40 6 -3 0 136.30 9.91 6 -3 0 190.03 17.83 3 3 10 1896.72 80.09 -3 -3 -10 1762.68 62.05 3 3 10 1800.89 63.67 -3 -3 -10 1752.28 62.95 0 -9 -2 124.85 16.19 0 -9 -2 113.60 24.50 0 9 2 84.98 23.10 -6 -5 5 6.48 10.56 7 1 -5 0.58 3.25 -7 -1 5 -0.67 4.01 -3 7 5 -4.67 7.77 -3 7 5 1.90 9.38 3 -7 -5 5.54 5.91 3 -7 -5 4.28 7.74 -7 -8 -3 225.85 18.24 -7 -8 -3 252.03 26.24 7 8 3 242.25 18.21 -7 -8 -2 133.23 14.91 -7 -8 -2 180.90 21.68 7 8 2 149.69 21.41 6 1 6 192.11 18.66 6 1 6 165.77 14.46 0 9 6 301.63 24.11 0 -9 -6 274.10 23.58 0 9 6 300.22 23.21 0 -9 -6 310.61 24.94 3 -7 -2 1678.68 59.84 -3 7 2 1720.39 63.19 3 -7 -2 1700.62 80.58 2 -6 -9 3.23 12.88 -2 6 9 8.31 8.57 -2 6 9 2.43 7.95 2 -6 -9 17.90 12.86 -5 -9 0 864.30 31.35 -5 -9 0 905.25 39.85 5 9 0 908.26 43.18 4 2 9 19.64 13.87 -4 -2 -9 29.57 9.05 4 2 9 35.07 15.29 6 9 2 -7.10 9.94 -6 -9 -2 1.97 9.10 -6 -9 -2 -2.93 6.61 1 8 9 3699.87 129.20 1 8 9 3606.07 123.60 -1 -8 -9 3677.53 127.40 -1 -8 -9 3574.75 126.36 1 -8 0 156.77 25.65 1 -8 0 164.71 16.58 -1 8 0 176.09 23.52 -2 7 -1 26.64 15.42 2 -7 1 25.04 14.51 2 -7 1 35.10 10.05 2 -4 6 770.27 29.00 2 -4 6 816.94 34.15 6 -2 -6 864.47 28.54 6 -2 -6 827.39 32.96 -6 2 6 923.41 34.44 -6 2 6 884.14 32.02 -1 -7 4 84.26 25.14 -1 -7 4 130.17 14.21 0 0 -10 58.62 13.43 0 0 10 61.67 13.70 0 0 10 60.87 11.30 6 -1 4 2749.80 70.33 6 -1 4 2989.08 99.15 7 5 6 58.75 7.57 7 5 6 56.94 14.18 -7 -5 -6 61.42 10.57 8 2 0 1.59 12.69 8 2 0 15.04 8.27 4 -3 5 79.91 9.54 4 -3 5 74.90 18.04 3 -4 5 1311.11 45.40 3 -4 5 1375.62 45.76 -3 -10 -4 19.95 11.66 -3 -10 -4 22.24 15.66 3 10 4 25.11 10.08 8 3 2 372.41 24.43 2 -2 8 349.53 22.42 2 -2 8 345.66 24.01 2 -2 8 340.12 23.04 8 2 -1 0.99 4.41 8 2 -1 -1.04 4.40 -2 8 4 11.42 8.90 2 -8 -4 6.51 8.95 2 -8 -4 4.09 7.78 1 -7 -9 14.74 12.30 -1 7 9 5.97 8.22 -1 7 9 0.46 7.66 1 -7 -9 0.70 7.89 -5 -6 5 2230.54 78.04 -4 6 5 554.51 25.76 4 -6 -5 579.92 27.10 -4 6 5 610.60 31.28 4 -6 -5 588.04 32.23 5 -2 -8 30.12 11.83 5 -2 -8 17.89 7.55 -5 2 8 20.09 7.00 -5 2 8 24.40 12.54 0 -6 5 573.51 30.16 0 -6 5 592.79 21.03 -2 -7 -10 8.82 15.51 2 7 10 21.06 10.90 2 7 10 14.50 10.30 -2 -7 -10 10.64 10.27 7 1 4 170.90 18.59 7 1 4 202.61 19.62 -2 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6.41 -8 -5 -3 -1.97 2.78 3 9 -1 125.30 16.41 -3 -9 1 93.42 16.08 -3 -9 1 98.31 10.77 8 2 1 1013.16 43.10 8 2 1 988.86 43.03 -4 -3 8 130.73 16.29 7 3 -5 169.91 13.00 -7 -3 5 173.08 16.81 7 3 -5 160.04 13.10 -7 -4 -6 52.82 9.77 7 4 6 73.77 15.25 7 4 6 83.49 7.51 -5 -8 -8 12.10 8.82 5 8 8 8.43 8.75 5 8 8 16.09 10.49 -5 -8 -8 14.47 10.26 1 9 0 45.96 10.58 -1 -9 0 35.72 11.01 -1 -9 0 66.30 13.27 -5 5 3 1.97 15.73 5 -5 -3 16.24 10.13 5 -5 -3 17.29 5.87 7 -1 1 82.31 14.26 -2 7 8 21.03 15.34 -2 7 8 20.63 10.92 2 -7 -8 23.49 15.46 2 -7 -8 25.84 17.29 -8 -5 1 124.94 7.40 8 5 -1 135.08 12.10 -8 -5 1 122.62 8.30 2 -8 -5 7.36 7.25 -2 8 5 5.48 7.47 -2 8 5 -0.25 9.18 2 -8 -5 9.69 14.18 8 4 3 -1.19 10.02 4 0 8 27.28 9.21 4 0 8 43.27 9.87 -4 0 -8 31.00 8.87 -8 -6 -1 284.11 20.47 8 6 1 268.06 27.25 4 10 3 0.33 8.63 -4 -10 -3 1.27 6.59 -4 -10 -3 -1.95 5.56 8 6 2 2011.53 69.19 -8 -6 -2 1821.34 52.72 7 2 5 17.41 3.70 7 2 5 39.71 16.87 -7 1 4 4.91 3.88 7 -1 -4 4.09 3.30 7 -1 -4 13.00 6.73 -6 -9 -5 55.71 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