data_paravauxite _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'pavaravauxite' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H8.95 Al1.03 Fe0.46 O9 P' _chemical_formula_weight ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Fe' 'Fe' 9.940 0.0000 'Sears 1986' 'Al' 'Al' 3.449 0.0000 'Sears 1986' 'Si' 'Si' 4.1491 0.0000 'Sears 1986' 'O' 'O' 5.805 0.0000 'Sears 1986' 'H' 'H' -3.7409 0.0000 'Sears 1986' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.240(6) _cell_length_b 10.567(7) _cell_length_c 6.968(9) _cell_angle_alpha 106.820(10) _cell_angle_beta 110.77(9) _cell_angle_gamma 72.23(9) _cell_volume 336.4(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_method ? _exptl_crystal_F_000 ? _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(1) _diffrn_radiation_wavelength 1.1680 _diffrn_radiation_type 'neutron' _diffrn_radiation_source 'constant wavelenght source' _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4190 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_sigmaI/netI 0.0559 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 3.40 _diffrn_reflns_theta_max 63.17 _reflns_number_total 2198 _reflns_number_gt 1678 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.023(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2198 _refine_ls_number_parameters 194 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0790 _refine_ls_R_factor_gt 0.0495 _refine_ls_wR_factor_ref 0.0943 _refine_ls_wR_factor_gt 0.0869 _refine_ls_goodness_of_fit_ref 2.250 _refine_ls_restrained_S_all 2.261 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe 0.0000 0.0000 0.0000 0.0111(3) Uani 0.921(7) 2 d SP . . Al1 Al 0.0000 0.5000 0.0000 0.0060(8) Uani 1.025(18) 2 d SP . . Al2 Al 0.0000 0.5000 0.5000 0.0085(8) Uani 1.050(18) 2 d SP . . P P 0.3434(2) 0.66643(14) 0.92234(17) 0.0057(2) Uani 1 1 d . . . OP1 O 0.1654(2) 0.64769(13) 0.04232(16) 0.0081(2) Uani 1 1 d . . . OP2 O 0.2941(2) 0.57566(13) 0.70204(15) 0.0085(2) Uani 1 1 d . . . OP3 O 0.2688(2) 0.81595(13) 0.90669(19) 0.0110(2) Uani 1 1 d . . . OP4 O 0.3414(2) 0.37233(13) 0.95728(16) 0.0073(2) Uani 1 1 d . . . OH5 O 0.1402(2) 0.50322(13) 0.29081(16) 0.0087(2) Uani 1 1 d D . . OW6 O 0.2333(3) 0.31893(15) 0.54360(18) 0.0123(2) Uani 1 1 d D . . OW7 O 0.2461(4) 0.0129(2) 0.3215(3) 0.0273(4) Uani 1 1 d D . . OW8 O 0.2225(3) 0.10904(17) 0.9281(3) 0.0233(3) Uani 1 1 d D . . OW9 O 0.2634(3) 0.80719(19) 0.5059(2) 0.0243(3) Uani 1 1 d D . . H1 H 0.3422(5) 0.4892(3) 0.3277(4) 0.0231(5) Uani 1 1 d D . . H2 H 0.2895(5) 0.3278(3) 0.6980(4) 0.0237(5) Uani 1 1 d D . . H3 H 0.4107(6) 0.2809(3) 0.5064(4) 0.0283(6) Uani 1 1 d D . . H4A H 0.2198(16) 0.1025(6) 0.4100(10) 0.0524(15) Uiso 0.721(6) 1 d PD . . H4B H 0.352(4) 0.0760(19) 0.423(3) 0.052(6) Uiso 0.218(19) 1 d PD . . H5 H 0.2329(9) 0.9502(5) 0.3934(6) 0.0476(9) Uani 1 1 d . . . H6 H 0.1098(7) 0.2010(3) 0.9317(6) 0.0349(7) Uani 1 1 d D . . H7 H 0.4144(6) 0.1197(3) -0.0127(6) 0.0361(7) Uani 1 1 d . . . H8 H 0.2524(7) 0.8158(4) 0.6464(5) 0.0417(8) Uani 1 1 d D . . H9A H 0.101(4) 0.768(3) 0.431(4) 0.051(6) Uiso 0.2074(18) 1 d PD . . H9B H 0.1739(14) 0.7345(7) 0.4165(9) 0.0513(18) Uiso 0.81(2) 1 d PD . . 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 Fe 0.0103(5) 0.0065(6) 0.0158(5) 0.0011(4) 0.0053(3) -0.0006(4) Al1 0.0058(10) 0.0056(15) 0.0054(10) 0.0003(8) 0.0011(7) -0.0011(8) Al2 0.0093(11) 0.0109(16) 0.0051(9) 0.0007(8) 0.0025(7) -0.0022(9) P 0.0045(4) 0.0058(6) 0.0056(4) 0.0012(4) 0.0009(3) -0.0001(4) OP1 0.0096(4) 0.0073(6) 0.0087(4) 0.0002(4) 0.0045(3) -0.0028(4) OP2 0.0082(4) 0.0111(6) 0.0050(4) -0.0005(4) 0.0011(3) -0.0037(4) OP3 0.0112(5) 0.0059(6) 0.0163(5) 0.0031(4) 0.0056(4) 0.0003(4) OP4 0.0059(4) 0.0075(6) 0.0068(4) 0.0009(3) 0.0017(3) 0.0002(4) OH5 0.0080(4) 0.0135(6) 0.0051(4) 0.0017(4) 0.0021(3) -0.0032(4) OW6 0.0138(5) 0.0113(6) 0.0090(4) 0.0015(4) 0.0035(4) 0.0007(4) OW7 0.0258(7) 0.0297(10) 0.0211(6) 0.0101(7) -0.0039(5) -0.0071(6) OW8 0.0156(6) 0.0123(8) 0.0459(9) 0.0086(7) 0.0122(6) -0.0019(5) OW9 0.0238(6) 0.0301(10) 0.0231(6) 0.0105(6) 0.0110(5) -0.0018(6) H1 0.0143(8) 0.0342(14) 0.0219(9) 0.0079(9) 0.0044(7) -0.0063(9) H2 0.0256(10) 0.0252(14) 0.0161(9) 0.0056(8) 0.0047(7) -0.0003(9) H3 0.0305(12) 0.0274(15) 0.0264(10) 0.0057(10) 0.0157(10) 0.0033(11) H5 0.054(2) 0.054(2) 0.0372(15) 0.0224(17) 0.0096(14) -0.0081(17) H6 0.0341(14) 0.0183(15) 0.0553(18) 0.0143(13) 0.0166(13) 0.0005(12) H7 0.0222(12) 0.0317(17) 0.0569(18) 0.0119(15) 0.0130(12) -0.0051(11) H8 0.0436(16) 0.052(2) 0.0354(14) 0.0159(14) 0.0230(13) 0.0009(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. Further geometric details pertaining to the H-bonding network: OH(5)–H(1)=0.971(3), OH(5)...OP(2)=2.810(4), H(1)...OP(2)=1.883(4), OH(5)–H(1)...OP(2)=158.9(3), OW(6)–H(2)=0.994(3), OW(6)...OP(4)=2.654(4), H(2)...OP(4)=1.672(3), OW(6)–H(2)...OP(4)=168.9(2), OW(6)–H(3)=0.987(4), OW(6)...OW(9)=2.662(4), H(3)...OW(9)=1.696(4), OW(6)–H(3)...OW(9)=164.7(3), OW(7)–H(4A)=0.969(6), OW(7)...OW(6)=3.147(3), H(4A)...OW(6)=2.218(7), OW(7)–H(4A)...OW(6)=160.2(5), OW(7)–H(4B)=0.963(19), OW(7)...OW(6)=3.147(3), H(4B)...OW(6)=2.415(18), OW(7)–H(4B)...OW(6)=132.6(15), OW(7)–H(4B)=0.963(19), OW(7)...OW(9)=3.337(5), H(4B)...OW(9)=2.507(24), OW(7)–H(4B)...OW(9)=144.3(17), OW(7)–H(5)=0.969(7), OW(7)...OW(9)=2.792(5), H(5)...OW(9)=1.837(4), OW(7)–H(5)...OW(9)=168.2(4), OW(8)–H(6)=0.969(3), OW(8)...OP(1)=2.754(4), H(6)...OP(1)=1.811(4), OW(8)–H(6)...OP(1)=163.4(3), OW(8)–H(7)=0.971(4), OW(8)...OP(3)=2.765(5), H(7)...OP(3)=1.814(4), OW(8)–H(7)...OP(3)=165.4(5), OW(9)–H(8)=0.977(5), OW(9)...OP(3)=2.757(4), H(8)...OP(3)=1.784(5), OW(9)–H(8)...OP(3)=173.2(3), OW(9)–H(9A)=0.972(20), OW(9)...OW(6)=3.144(5), H(9A)...OW(6)=2.289(24), OW(9)–H(9A)...OW(6)=146.3(15), OW(9)–H(9B)=0.966(7), OW(9)...OP(1)=3.121(4), H(9B)...OP(1)=2.490(7), OW(9)–H(9B)...OP(1)=122.9(5) ; 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 Fe OP3 2.106(3) 2_566 ? Fe OP3 2.106(3) 1_544 ? Fe OW8 2.123(2) 2_556 ? Fe OW8 2.123(2) 1_554 ? Fe OW7 2.141(3) 2 ? Fe OW7 2.141(3) . ? Fe P 3.416(4) 1_544 ? Fe P 3.416(4) 2_566 ? Al1 OH5 1.889(3) 2_565 ? Al1 OH5 1.889(3) . ? Al1 OP1 1.911(2) . ? Al1 OP1 1.911(2) 2_565 ? Al1 OP4 1.944(3) 2_566 ? Al1 OP4 1.944(3) 1_554 ? Al1 P 3.130(3) 2_566 ? Al1 P 3.130(3) 1_554 ? Al1 P 3.280(5) 1_454 ? Al1 P 3.280(5) 2_666 ? Al1 OP2 3.363(3) 1_554 ? Al1 OP2 3.363(3) 2_566 ? Al2 OH5 1.862(2) . ? Al2 OH5 1.862(2) 2_566 ? Al2 OP2 1.886(3) 2_566 ? Al2 OP2 1.886(3) . ? Al2 OW6 1.973(3) . ? Al2 OW6 1.973(3) 2_566 ? Al2 P 3.189(4) 2_566 ? Al2 P 3.189(4) . ? Al2 Al1 3.484(5) 1_556 ? Al2 OP4 3.485(5) 2_566 ? Al2 OP4 3.485(5) . ? P OP3 1.534(2) . ? P OP2 1.537(2) . ? P OP1 1.539(2) 1_556 ? P OP4 1.550(3) 2_667 ? P Al1 3.130(3) 1_556 ? P OP4 3.190(3) . ? P OH5 3.225(4) 2_566 ? P Al1 3.280(5) 1_656 ? P OH5 3.331(4) 2_666 ? P Fe 3.416(4) 1_566 ? P OW8 3.460(5) 2_567 ? OP1 P 1.539(2) 1_554 ? OP1 OP3 2.505(2) 1_554 ? OP1 OP4 2.527(3) 2_666 ? OP1 OP2 2.536(3) 1_554 ? OP1 OH5 2.676(3) . ? OP1 OH5 2.697(3) 2_565 ? OP1 OP4 2.724(3) 1_554 ? OP1 OP4 2.728(3) 2_566 ? OP1 OW8 2.754(4) 2_566 ? OP1 OW9 3.121(4) . ? OP1 OP2 3.397(4) 2_666 ? OP2 OP4 2.501(4) 2_667 ? OP2 OP3 2.516(2) . ? OP2 OP1 2.536(3) 1_556 ? OP2 OH5 2.630(4) . ? OP2 OH5 2.672(3) 2_566 ? OP2 OW6 2.688(3) . ? OP2 OW6 2.771(4) 2_566 ? OP2 OH5 2.810(4) 2_666 ? OP2 OP4 3.068(3) . ? OP2 OW9 3.069(3) . ? OP3 Fe 2.106(3) 1_566 ? OP3 OP4 2.503(3) 2_667 ? OP3 OP1 2.505(2) 1_556 ? OP3 OW9 2.757(4) . ? OP3 OW8 2.765(4) 2_667 ? OP3 OW7 2.953(4) 2_566 ? OP3 OW8 2.985(4) 2_567 ? OP3 OW8 2.995(3) 1_565 ? OP3 OW7 3.052(4) 1_566 ? OP3 H8 1.784(4) . ? OP4 P 1.550(3) 2_667 ? OP4 Al1 1.944(3) 1_556 ? OP4 OP2 2.501(4) 2_667 ? OP4 OP3 2.503(3) 2_667 ? OP4 OP1 2.527(3) 2_666 ? OP4 OW6 2.654(4) . ? OP4 OH5 2.698(4) 2_566 ? OP4 OH5 2.723(3) 1_556 ? OP4 OP1 2.724(3) 1_556 ? OP4 OP1 2.728(3) 2_566 ? OP4 OW8 2.968(3) . ? OP4 H2 1.672(3) . ? OH5 OW6 2.607(3) 2_566 ? OH5 OP2 2.672(3) 2_566 ? OH5 OP1 2.697(3) 2_565 ? OH5 OP4 2.698(4) 2_566 ? OH5 OP4 2.723(3) 1_554 ? OH5 OP2 2.810(4) 2_666 ? OH5 OW6 2.816(3) . ? OH5 P 3.225(4) 2_566 ? OH5 H1 0.971(3) . ? OW6 OH5 2.607(3) 2_566 ? OW6 OW9 2.662(4) 2_666 ? OW6 OP2 2.771(4) 2_566 ? OW6 OW9 3.144(4) 2_566 ? OW6 OW7 3.147(3) . ? OW6 OP1 3.467(5) 2_666 ? OW6 H2 0.994(3) . ? OW6 H3 0.987(3) . ? OW6 H4A 2.218(6) . ? OW7 OW9 2.792(3) 1_545 ? OW7 OW8 2.884(4) 2_556 ? OW7 OW7 2.932(5) 2_656 ? OW7 OP3 2.953(4) 2_566 ? OW7 OP3 3.052(4) 1_544 ? OW7 OW8 3.140(4) 1_554 ? OW7 OW9 3.169(4) 2_566 ? OW7 OW9 3.337(4) 2_666 ? OW7 H4A 0.969(6) . ? OW7 H4B 0.963(19) . ? OW8 Fe 2.123(2) 1_556 ? OW8 OP1 2.754(4) 2_566 ? OW8 OP3 2.765(4) 2_667 ? OW8 OW7 2.884(4) 2_556 ? OW8 OP3 2.985(4) 2_567 ? OW8 OP3 2.995(3) 1_545 ? OW8 OW7 3.140(4) 1_556 ? OW8 OW8 3.155(5) 2_657 ? OW8 OW9 3.335(5) 2_566 ? OW8 P 3.460(5) 2_567 ? OW8 P 3.475(4) 2_667 ? OW8 H6 0.969(4) . ? OW9 OW6 2.662(4) 2_666 ? OW9 OW7 2.792(3) 1_565 ? OW9 OW6 3.144(4) 2_566 ? OW9 OW7 3.169(4) 2_566 ? OW9 OW8 3.335(5) 2_566 ? OW9 OW7 3.337(4) 2_666 ? OW9 H5 1.837(5) . ? OW9 H8 0.977(3) . ? OW9 H9A 0.972(20) . ? OW9 H9B 0.966(6) . ? 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 OP3 Fe OP3 180.00(7) 2_566 1_544 ? OP3 Fe OW8 90.20(9) 2_566 2_556 ? OP3 Fe OW8 89.80(9) 1_544 2_556 ? OP3 Fe OW8 89.80(9) 2_566 1_554 ? OP3 Fe OW8 90.20(9) 1_544 1_554 ? OW8 Fe OW8 180.00(6) 2_556 1_554 ? OP3 Fe OW7 91.88(10) 2_566 2 ? OP3 Fe OW7 88.12(10) 1_544 2 ? OW8 Fe OW7 94.86(11) 2_556 2 ? OW8 Fe OW7 85.14(11) 1_554 2 ? OP3 Fe OW7 88.12(10) 2_566 . ? OP3 Fe OW7 91.88(10) 1_544 . ? OW8 Fe OW7 85.14(11) 2_556 . ? OW8 Fe OW7 94.86(11) 1_554 . ? OW7 Fe OW7 180.00(13) 2 . ? OP3 Fe P 162.89(4) 2_566 1_544 ? OP3 Fe P 17.11(4) 1_544 1_544 ? OW8 Fe P 73.16(9) 2_556 1_544 ? OW8 Fe P 106.84(9) 1_554 1_544 ? OW7 Fe P 93.44(9) 2 1_544 ? OW7 Fe P 86.56(9) . 1_544 ? OP3 Fe P 17.11(4) 2_566 2_566 ? OP3 Fe P 162.89(4) 1_544 2_566 ? OW8 Fe P 106.84(9) 2_556 2_566 ? OW8 Fe P 73.16(9) 1_554 2_566 ? OW7 Fe P 86.56(9) 2 2_566 ? OW7 Fe P 93.44(9) . 2_566 ? P Fe P 180.00(5) 1_544 2_566 ? OH5 Al1 OH5 180.00(8) 2_565 . ? OH5 Al1 OP1 90.45(8) 2_565 . ? OH5 Al1 OP1 89.55(8) . . ? OH5 Al1 OP1 89.55(8) 2_565 2_565 ? OH5 Al1 OP1 90.45(8) . 2_565 ? OP1 Al1 OP1 180.00(7) . 2_565 ? OH5 Al1 OP4 90.52(10) 2_565 2_566 ? OH5 Al1 OP4 89.48(10) . 2_566 ? OP1 Al1 OP4 90.09(9) . 2_566 ? OP1 Al1 OP4 89.91(9) 2_565 2_566 ? OH5 Al1 OP4 89.48(10) 2_565 1_554 ? OH5 Al1 OP4 90.52(10) . 1_554 ? OP1 Al1 OP4 89.91(9) . 1_554 ? OP1 Al1 OP4 90.09(9) 2_565 1_554 ? OP4 Al1 OP4 180.00(7) 2_566 1_554 ? OH5 Al1 P 104.50(9) 2_565 2_566 ? OH5 Al1 P 75.50(9) . 2_566 ? OP1 Al1 P 157.83(5) . 2_566 ? OP1 Al1 P 22.17(5) 2_565 2_566 ? OP4 Al1 P 73.78(9) 2_566 2_566 ? OP4 Al1 P 106.22(9) 1_554 2_566 ? OH5 Al1 P 75.50(9) 2_565 1_554 ? OH5 Al1 P 104.50(9) . 1_554 ? OP1 Al1 P 22.17(5) . 1_554 ? OP1 Al1 P 157.83(5) 2_565 1_554 ? OP4 Al1 P 106.22(9) 2_566 1_554 ? OP4 Al1 P 73.78(9) 1_554 1_554 ? P Al1 P 180.00(3) 2_566 1_554 ? OH5 Al1 P 74.86(10) 2_565 1_454 ? OH5 Al1 P 105.14(10) . 1_454 ? OP1 Al1 P 98.71(10) . 1_454 ? OP1 Al1 P 81.29(10) 2_565 1_454 ? OP4 Al1 P 17.91(5) 2_566 1_454 ? OP4 Al1 P 162.09(5) 1_554 1_454 ? P Al1 P 70.36(9) 2_566 1_454 ? P Al1 P 109.64(9) 1_554 1_454 ? OH5 Al1 P 105.14(10) 2_565 2_666 ? OH5 Al1 P 74.86(10) . 2_666 ? OP1 Al1 P 81.29(10) . 2_666 ? OP1 Al1 P 98.71(10) 2_565 2_666 ? OP4 Al1 P 162.09(5) 2_566 2_666 ? OP4 Al1 P 17.91(5) 1_554 2_666 ? P Al1 P 109.64(9) 2_566 2_666 ? P Al1 P 70.36(9) 1_554 2_666 ? P Al1 P 180.0 1_454 2_666 ? OH5 Al1 OP2 52.47(9) 2_565 1_554 ? OH5 Al1 OP2 127.53(9) . 1_554 ? OP1 Al1 OP2 48.44(6) . 1_554 ? OP1 Al1 OP2 131.56(6) 2_565 1_554 ? OP4 Al1 OP2 115.71(8) 2_566 1_554 ? OP4 Al1 OP2 64.29(8) 1_554 1_554 ? P Al1 OP2 152.92(4) 2_566 1_554 ? P Al1 OP2 27.08(4) 1_554 1_554 ? P Al1 OP2 110.38(8) 1_454 1_554 ? P Al1 OP2 69.62(8) 2_666 1_554 ? OH5 Al1 OP2 127.53(9) 2_565 2_566 ? OH5 Al1 OP2 52.47(9) . 2_566 ? OP1 Al1 OP2 131.56(6) . 2_566 ? OP1 Al1 OP2 48.44(6) 2_565 2_566 ? OP4 Al1 OP2 64.29(8) 2_566 2_566 ? OP4 Al1 OP2 115.71(8) 1_554 2_566 ? P Al1 OP2 27.08(4) 2_566 2_566 ? P Al1 OP2 152.92(4) 1_554 2_566 ? P Al1 OP2 69.62(8) 1_454 2_566 ? P Al1 OP2 110.38(8) 2_666 2_566 ? OP2 Al1 OP2 180.000(19) 1_554 2_566 ? OH5 Al2 OH5 180.0 . 2_566 ? OH5 Al2 OP2 90.91(11) . 2_566 ? OH5 Al2 OP2 89.09(11) 2_566 2_566 ? OH5 Al2 OP2 89.09(11) . . ? OH5 Al2 OP2 90.91(11) 2_566 . ? OP2 Al2 OP2 180.0 2_566 . ? OH5 Al2 OW6 94.42(8) . . ? OH5 Al2 OW6 85.58(8) 2_566 . ? OP2 Al2 OW6 91.74(10) 2_566 . ? OP2 Al2 OW6 88.26(10) . . ? OH5 Al2 OW6 85.58(8) . 2_566 ? OH5 Al2 OW6 94.42(8) 2_566 2_566 ? OP2 Al2 OW6 88.26(10) 2_566 2_566 ? OP2 Al2 OW6 91.74(10) . 2_566 ? OW6 Al2 OW6 180.0 . 2_566 ? OH5 Al2 P 74.18(10) . 2_566 ? OH5 Al2 P 105.82(10) 2_566 2_566 ? OP2 Al2 P 19.12(5) 2_566 2_566 ? OP2 Al2 P 160.88(5) . 2_566 ? OW6 Al2 P 83.97(9) . 2_566 ? OW6 Al2 P 96.03(9) 2_566 2_566 ? OH5 Al2 P 105.82(10) . . ? OH5 Al2 P 74.18(10) 2_566 . ? OP2 Al2 P 160.88(5) 2_566 . ? OP2 Al2 P 19.12(5) . . ? OW6 Al2 P 96.03(9) . . ? OW6 Al2 P 83.97(9) 2_566 . ? P Al2 P 180.0 2_566 . ? OH5 Al2 Al1 21.90(5) . . ? OH5 Al2 Al1 158.10(5) 2_566 . ? OP2 Al2 Al1 70.49(9) 2_566 . ? OP2 Al2 Al1 109.51(9) . . ? OW6 Al2 Al1 102.41(7) . . ? OW6 Al2 Al1 77.59(7) 2_566 . ? P Al2 Al1 55.73(7) 2_566 . ? P Al2 Al1 124.27(7) . . ? OH5 Al2 Al1 158.10(5) . 1_556 ? OH5 Al2 Al1 21.90(5) 2_566 1_556 ? OP2 Al2 Al1 109.51(9) 2_566 1_556 ? OP2 Al2 Al1 70.49(9) . 1_556 ? OW6 Al2 Al1 77.59(7) . 1_556 ? OW6 Al2 Al1 102.41(7) 2_566 1_556 ? P Al2 Al1 124.27(7) 2_566 1_556 ? P Al2 Al1 55.73(7) . 1_556 ? Al1 Al2 Al1 180.0 . 1_556 ? OH5 Al2 OP4 50.06(9) . 2_566 ? OH5 Al2 OP4 129.94(9) 2_566 2_566 ? OP2 Al2 OP4 61.43(9) 2_566 2_566 ? OP2 Al2 OP4 118.57(9) . 2_566 ? OW6 Al2 OP4 130.84(6) . 2_566 ? OW6 Al2 OP4 49.16(6) 2_566 2_566 ? P Al2 OP4 56.90(8) 2_566 2_566 ? P Al2 OP4 123.10(8) . 2_566 ? Al1 Al2 OP4 32.40(6) . 2_566 ? Al1 Al2 OP4 147.60(6) 1_556 2_566 ? OH5 Al2 OP4 129.94(9) . . ? OH5 Al2 OP4 50.06(9) 2_566 . ? OP2 Al2 OP4 118.57(9) 2_566 . ? OP2 Al2 OP4 61.43(9) . . ? OW6 Al2 OP4 49.16(6) . . ? OW6 Al2 OP4 130.84(6) 2_566 . ? P Al2 OP4 123.10(8) 2_566 . ? P Al2 OP4 56.90(8) . . ? Al1 Al2 OP4 147.60(6) . . ? Al1 Al2 OP4 32.40(6) 1_556 . ? OP4 Al2 OP4 180.00(4) 2_566 . ? OP3 P OP2 110.05(11) . . ? OP3 P OP1 109.15(11) . 1_556 ? OP2 P OP1 111.09(14) . 1_556 ? OP3 P OP4 108.50(14) . 2_667 ? OP2 P OP4 108.24(14) . 2_667 ? OP1 P OP4 109.77(13) 1_556 2_667 ? OP3 P Al1 130.07(9) . 1_556 ? OP2 P Al1 84.93(11) . 1_556 ? OP1 P Al1 27.92(6) 1_556 1_556 ? OP4 P Al1 111.15(11) 2_667 1_556 ? OP3 P Al2 109.09(10) . . ? OP2 P Al2 23.70(6) . . ? OP1 P Al2 90.09(12) 1_556 . ? OP4 P Al2 128.01(11) 2_667 . ? Al1 P Al2 66.91(9) 1_556 . ? OP3 P OP4 165.74(8) . . ? OP2 P OP4 71.43(9) . . ? OP1 P OP4 58.53(9) 1_556 . ? OP4 P OP4 83.76(12) 2_667 . ? Al1 P OP4 35.82(6) 1_556 . ? Al2 P OP4 66.22(8) . . ? OP3 P OH5 118.62(11) . 2_566 ? OP2 P OH5 55.42(9) . 2_566 ? OP1 P OH5 56.39(9) 1_556 2_566 ? OP4 P OH5 132.87(11) 2_667 2_566 ? Al1 P OH5 34.54(6) 1_556 2_566 ? Al2 P OH5 33.75(5) . 2_566 ? OP4 P OH5 49.74(8) . 2_566 ? OP3 P Al1 118.58(11) . 1_656 ? OP2 P Al1 85.55(12) . 1_656 ? OP1 P Al1 119.68(10) 1_556 1_656 ? OP4 P Al1 22.69(6) 2_667 1_656 ? Al1 P Al1 109.64(9) 1_556 1_656 ? Al2 P Al1 105.85(10) . 1_656 ? OP4 P Al1 75.51(10) . 1_656 ? OH5 P Al1 118.62(9) 2_566 1_656 ? OP3 P OH5 109.28(10) . 2_666 ? OP2 P OH5 57.11(10) . 2_666 ? OP1 P OH5 141.45(10) 1_556 2_666 ? OP4 P OH5 53.91(10) 2_667 2_666 ? Al1 P OH5 118.23(8) 1_556 2_666 ? Al2 P OH5 80.35(10) . 2_666 ? OP4 P OH5 83.67(8) . 2_666 ? OH5 P OH5 106.12(9) 2_566 2_666 ? Al1 P OH5 33.19(6) 1_656 2_666 ? OP3 P Fe 23.83(6) . 1_566 ? OP2 P Fe 121.11(9) . 1_566 ? OP1 P Fe 85.32(10) 1_556 1_566 ? OP4 P Fe 118.58(12) 2_667 1_566 ? Al1 P Fe 107.55(8) 1_556 1_566 ? Al2 P Fe 110.30(8) . 1_566 ? OP4 P Fe 143.08(6) . 1_566 ? OH5 P Fe 105.64(9) 2_566 1_566 ? Al1 P Fe 135.71(8) 1_656 1_566 ? OH5 P Fe 133.05(7) 2_666 1_566 ? OP3 P OW8 59.32(9) . 2_567 ? OP2 P OW8 119.33(11) . 2_567 ? OP1 P OW8 50.61(9) 1_556 2_567 ? OP4 P OW8 132.29(11) 2_667 2_567 ? Al1 P OW8 71.66(8) 1_556 2_567 ? Al2 P OW8 97.78(10) . 2_567 ? OP4 P OW8 107.14(9) . 2_567 ? OH5 P OW8 77.40(9) 2_566 2_567 ? Al1 P OW8 154.81(7) 1_656 2_567 ? OH5 P OW8 167.36(6) 2_666 2_567 ? Fe P OW8 35.95(6) 1_566 2_567 ? P OP1 Al1 129.91(10) 1_554 . ? P OP1 OP3 35.36(8) 1_554 1_554 ? Al1 OP1 OP3 151.44(7) . 1_554 ? P OP1 OP4 35.26(8) 1_554 2_666 ? Al1 OP1 OP4 125.89(10) . 2_666 ? OP3 OP1 OP4 59.66(9) 1_554 2_666 ? P OP1 OP2 34.42(8) 1_554 1_554 ? Al1 OP1 OP2 97.25(7) . 1_554 ? OP3 OP1 OP2 59.88(7) 1_554 1_554 ? OP4 OP1 OP2 59.20(10) 2_666 1_554 ? P OP1 OH5 145.52(10) 1_554 . ? Al1 OP1 OH5 44.89(6) . . ? OP3 OP1 OH5 163.68(6) 1_554 . ? OP4 OP1 OH5 113.43(10) 2_666 . ? OP2 OP1 OH5 131.61(8) 1_554 . ? P OP1 OH5 95.23(12) 1_554 2_565 ? Al1 OP1 OH5 44.44(7) . 2_565 ? OP3 OP1 OH5 106.99(10) 1_554 2_565 ? OP4 OP1 OH5 115.86(11) 2_666 2_565 ? OP2 OP1 OH5 61.30(9) 1_554 2_565 ? OH5 OP1 OH5 89.33(11) . 2_565 ? P OP1 OP4 92.65(10) 1_554 1_554 ? Al1 OP1 OP4 45.54(7) . 1_554 ? OP3 OP1 OP4 127.60(8) 1_554 1_554 ? OP4 OP1 OP4 80.37(11) 2_666 1_554 ? OP2 OP1 OP4 71.27(6) 1_554 1_554 ? OH5 OP1 OP4 60.55(7) . 1_554 ? OH5 OP1 OP4 59.70(8) 2_565 1_554 ? P OP1 OP4 148.50(9) 1_554 2_566 ? Al1 OP1 OP4 45.45(8) . 2_566 ? OP3 OP1 OP4 128.40(9) 1_554 2_566 ? OP4 OP1 OP4 171.17(8) 2_666 2_566 ? OP2 OP1 OP4 119.83(10) 1_554 2_566 ? OH5 OP1 OP4 59.90(9) . 2_566 ? OH5 OP1 OP4 60.24(10) 2_565 2_566 ? OP4 OP1 OP4 91.00(11) 1_554 2_566 ? P OP1 OW8 103.79(11) 1_554 2_566 ? Al1 OP1 OW8 110.71(9) . 2_566 ? OP3 OP1 OW8 68.99(9) 1_554 2_566 ? OP4 OP1 OW8 123.23(10) 2_666 2_566 ? OP2 OP1 OW8 113.31(9) 1_554 2_566 ? OH5 OP1 OW8 108.97(9) . 2_566 ? OH5 OP1 OW8 100.28(10) 2_565 2_566 ? OP4 OP1 OW8 155.55(7) 1_554 2_566 ? OP4 OP1 OW8 65.57(9) 2_566 2_566 ? P OP1 OW9 115.53(12) 1_554 . ? Al1 OP1 OW9 110.31(8) . . ? OP3 OP1 OW9 96.39(10) 1_554 . ? OP4 OP1 OW9 93.55(12) 2_666 . ? OP2 OP1 OW9 149.79(8) 1_554 . ? OH5 OP1 OW9 68.48(9) . . ? OH5 OP1 OW9 148.84(7) 2_565 . ? OP4 OP1 OW9 120.12(7) 1_554 . ? OP4 OP1 OW9 89.15(11) 2_566 . ? OW8 OP1 OW9 68.86(9) 2_566 . ? P OP1 OP2 92.61(11) 1_554 2_666 ? Al1 OP1 OP2 77.31(9) . 2_666 ? OP3 OP1 OP2 119.21(9) 1_554 2_666 ? OP4 OP1 OP2 60.28(9) 2_666 2_666 ? OP2 OP1 OP2 96.21(11) 1_554 2_666 ? OH5 OP1 OP2 53.54(8) . 2_666 ? OH5 OP1 OP2 106.17(10) 2_565 2_666 ? OP4 OP1 OP2 46.65(8) 1_554 2_666 ? OP4 OP1 OP2 112.20(9) 2_566 2_666 ? OW8 OP1 OP2 147.37(8) 2_566 2_666 ? OW9 OP1 OP2 78.65(11) . 2_666 ? P OP2 Al2 137.18(10) . . ? P OP2 OP4 36.07(9) . 2_667 ? Al2 OP2 OP4 159.73(7) . 2_667 ? P OP2 OP3 34.94(6) . . ? Al2 OP2 OP3 127.93(10) . . ? OP4 OP2 OP3 59.86(9) 2_667 . ? P OP2 OP1 34.49(8) . 1_556 ? Al2 OP2 OP1 105.55(10) . 1_556 ? OP4 OP2 OP1 60.22(10) 2_667 1_556 ? OP3 OP2 OP1 59.43(6) . 1_556 ? P OP2 OH5 160.16(10) . . ? Al2 OP2 OH5 45.08(7) . . ? OP4 OP2 OH5 150.84(7) 2_667 . ? OP3 OP2 OH5 125.29(7) . . ? OP1 OP2 OH5 148.93(8) 1_556 . ? P OP2 OH5 96.31(12) . 2_566 ? Al2 OP2 OH5 44.19(8) . 2_566 ? OP4 OP2 OH5 117.71(10) 2_667 2_566 ? OP3 OP2 OH5 107.43(10) . 2_566 ? OP1 OP2 OH5 62.31(8) 1_556 2_566 ? OH5 OP2 OH5 89.27(10) . 2_566 ? P OP2 OW6 134.60(9) . . ? Al2 OP2 OW6 47.20(8) . . ? OP4 OP2 OW6 119.40(9) 2_667 . ? OP3 OP2 OW6 164.51(6) . . ? OP1 OP2 OW6 105.96(7) 1_556 . ? OH5 OP2 OW6 63.93(5) . . ? OH5 OP2 OW6 58.20(9) 2_566 . ? P OP2 OW6 108.52(13) . 2_566 ? Al2 OP2 OW6 45.38(8) . 2_566 ? OP4 OP2 OW6 143.22(9) 2_667 2_566 ? OP3 OP2 OW6 84.39(12) . 2_566 ? OP1 OP2 OW6 95.63(12) 1_556 2_566 ? OH5 OP2 OW6 57.65(10) . 2_566 ? OH5 OP2 OW6 62.28(9) 2_566 2_566 ? OW6 OP2 OW6 92.58(11) . 2_566 ? P OP2 OH5 95.55(13) . 2_666 ? Al2 OP2 OH5 126.12(9) . 2_666 ? OP4 OP2 OH5 61.35(10) 2_667 2_666 ? OP3 OP2 OH5 100.56(12) . 2_666 ? OP1 OP2 OH5 120.11(10) 1_556 2_666 ? OH5 OP2 OH5 90.29(11) . 2_666 ? OH5 OP2 OH5 145.84(9) 2_566 2_666 ? OW6 OP2 OH5 91.31(11) . 2_666 ? OW6 OP2 OH5 141.30(8) 2_566 2_666 ? P OP2 OP4 80.23(11) . . ? Al2 OP2 OP4 85.89(10) . . ? OP4 OP2 OP4 74.25(10) 2_667 . ? OP3 OP2 OP4 113.96(9) . . ? OP1 OP2 OP4 57.21(7) 1_556 . ? OH5 OP2 OP4 118.15(9) . . ? OH5 OP2 OP4 55.56(8) 2_566 . ? OW6 OP2 OP4 54.43(8) . . ? OW6 OP2 OP4 117.83(9) 2_566 . ? OH5 OP2 OP4 95.38(10) 2_666 . ? P OP2 OW9 91.72(11) . . ? Al2 OP2 OW9 100.38(10) . . ? OP4 OP2 OW9 99.07(10) 2_667 . ? OP3 OP2 OW9 58.17(9) . . ? OP1 OP2 OW9 115.73(8) 1_556 . ? OH5 OP2 OW9 69.86(8) . . ? OH5 OP2 OW9 126.39(9) 2_566 . ? OW6 OP2 OW9 133.62(8) . . ? OW6 OP2 OW9 64.91(9) 2_566 . ? OH5 OP2 OW9 85.05(10) 2_666 . ? OP4 OP2 OW9 171.95(6) . . ? P OP3 Fe 139.06(9) . 1_566 ? P OP3 OP4 35.97(8) . 2_667 ? Fe OP3 OP4 143.16(9) 1_566 2_667 ? P OP3 OP1 35.50(7) . 1_556 ? Fe OP3 OP1 103.56(9) 1_566 1_556 ? OP4 OP3 OP1 60.62(8) 2_667 1_556 ? P OP3 OP2 35.00(8) . . ? Fe OP3 OP2 145.07(8) 1_566 . ? OP4 OP3 OP2 59.77(10) 2_667 . ? OP1 OP3 OP2 60.69(9) 1_556 . ? P OP3 OW9 104.41(9) . . ? Fe OP3 OW9 107.35(9) 1_566 . ? OP4 OP3 OW9 107.81(10) 2_667 . ? OP1 OP3 OW9 129.23(8) 1_556 . ? OP2 OP3 OW9 71.00(7) . . ? P OP3 OW8 104.17(12) . 2_667 ? Fe OP3 OW8 100.49(10) 1_566 2_667 ? OP4 OP3 OW8 68.38(10) 2_667 2_667 ? OP1 OP3 OW8 121.72(10) 1_556 2_667 ? OP2 OP3 OW8 114.35(11) . 2_667 ? OW9 OP3 OW8 90.93(11) . 2_667 ? P OP3 OW7 131.93(11) . 2_566 ? Fe OP3 OW7 46.42(9) 1_566 2_566 ? OP4 OP3 OW7 167.00(7) 2_667 2_566 ? OP1 OP3 OW7 112.28(10) 1_556 2_566 ? OP2 OP3 OW7 107.46(12) . 2_566 ? OW9 OP3 OW7 67.31(10) . 2_566 ? OW8 OP3 OW7 122.64(10) 2_667 2_566 ? P OP3 OW8 94.44(11) . 2_567 ? Fe OP3 OW8 45.33(7) 1_566 2_567 ? OP4 OP3 OW8 115.44(10) 2_667 2_567 ? OP1 OP3 OW8 59.45(9) 1_556 2_567 ? OP2 OP3 OW8 106.64(10) . 2_567 ? OW9 OP3 OW8 127.54(10) . 2_567 ? OW8 OP3 OW8 131.35(10) 2_667 2_567 ? OW7 OP3 OW8 63.83(10) 2_566 2_567 ? P OP3 OW8 170.07(9) . 1_565 ? Fe OP3 OW8 45.13(7) 1_566 1_565 ? OP4 OP3 OW8 134.21(9) 2_667 1_565 ? OP1 OP3 OW8 146.76(7) 1_556 1_565 ? OP2 OP3 OW8 150.16(8) . 1_565 ? OW9 OP3 OW8 79.17(6) . 1_565 ? OW8 OP3 OW8 66.27(11) 2_667 1_565 ? OW7 OP3 OW8 58.00(10) 2_566 1_565 ? OW8 OP3 OW8 90.45(10) 2_567 1_565 ? P OP3 OW7 113.33(10) . 1_566 ? Fe OP3 OW7 44.51(7) 1_566 1_566 ? OP4 OP3 OW7 99.31(11) 2_667 1_566 ? OP1 OP3 OW7 87.52(10) 1_556 1_566 ? OP2 OP3 OW7 147.27(7) . 1_566 ? OW9 OP3 OW7 141.72(9) . 1_566 ? OW8 OP3 OW7 74.30(11) 2_667 1_566 ? OW7 OP3 OW7 90.93(12) 2_566 1_566 ? OW8 OP3 OW7 57.07(10) 2_567 1_566 ? OW8 OP3 OW7 62.55(7) 1_565 1_566 ? P OP3 H8 106.18(16) . . ? Fe OP3 H8 105.05(15) 1_566 . ? OP4 OP3 H8 110.20(15) 2_667 . ? OP1 OP3 H8 129.96(16) 1_556 . ? OP2 OP3 H8 72.46(15) . . ? OW9 OP3 H8 2.39(12) . . ? OW8 OP3 H8 92.03(17) 2_667 . ? OW7 OP3 H8 64.94(15) 2_566 . ? OW8 OP3 H8 125.47(15) 2_567 . ? OW8 OP3 H8 77.70(15) 1_565 . ? OW7 OP3 H8 140.21(16) 1_566 . ? P OP4 Al1 139.40(10) 2_667 1_556 ? P OP4 OP2 35.70(8) 2_667 2_667 ? Al1 OP4 OP2 103.70(10) 1_556 2_667 ? P OP4 OP3 35.54(8) 2_667 2_667 ? Al1 OP4 OP3 144.07(8) 1_556 2_667 ? OP2 OP4 OP3 60.37(9) 2_667 2_667 ? P OP4 OP1 34.97(8) 2_667 2_666 ? Al1 OP4 OP1 144.13(9) 1_556 2_666 ? OP2 OP4 OP1 60.58(10) 2_667 2_666 ? OP3 OP4 OP1 59.72(9) 2_667 2_666 ? P OP4 OW6 114.15(12) 2_667 . ? Al1 OP4 OW6 102.61(10) 1_556 . ? OP2 OP4 OW6 144.19(8) 2_667 . ? OP3 OP4 OW6 107.52(10) 2_667 . ? OP1 OP4 OW6 83.96(11) 2_666 . ? P OP4 OH5 160.33(9) 2_667 2_566 ? Al1 OP4 OH5 44.42(8) 1_556 2_566 ? OP2 OP4 OH5 140.27(9) 2_667 2_566 ? OP3 OP4 OH5 159.15(7) 2_667 2_566 ? OP1 OP4 OH5 127.21(9) 2_666 2_566 ? OW6 OP4 OH5 58.28(10) . 2_566 ? P OP4 OH5 98.69(13) 2_667 1_556 ? Al1 OP4 OH5 43.92(7) 1_556 1_556 ? OP2 OP4 OH5 64.92(10) 2_667 1_556 ? OP3 OP4 OH5 103.32(11) 2_667 1_556 ? OP1 OP4 OH5 123.92(10) 2_666 1_556 ? OW6 OP4 OH5 146.39(8) . 1_556 ? OH5 OP4 OH5 88.33(12) 2_566 1_556 ? P OP4 OP1 108.57(13) 2_667 1_556 ? Al1 OP4 OP1 44.55(7) 1_556 1_556 ? OP2 OP4 OP1 80.98(9) 2_667 1_556 ? OP3 OP4 OP1 141.19(9) 2_667 1_556 ? OP1 OP4 OP1 99.63(11) 2_666 1_556 ? OW6 OP4 OP1 101.75(7) . 1_556 ? OH5 OP4 OP1 59.66(9) 2_566 1_556 ? OH5 OP4 OP1 58.85(6) 1_556 1_556 ? P OP4 OP1 139.84(10) 2_667 2_566 ? Al1 OP4 OP1 44.46(7) 1_556 2_566 ? OP2 OP4 OP1 119.61(10) 2_667 2_566 ? OP3 OP4 OP1 112.10(10) 2_667 2_566 ? OP1 OP4 OP1 171.17(8) 2_666 2_566 ? OW6 OP4 OP1 96.19(11) . 2_566 ? OH5 OP4 OP1 59.09(9) 2_566 2_566 ? OH5 OP4 OP1 59.31(9) 1_556 2_566 ? OP1 OP4 OP1 89.00(11) 1_556 2_566 ? P OP4 OW8 95.36(12) 2_667 . ? Al1 OP4 OW8 101.82(10) 1_556 . ? OP2 OP4 OW8 108.23(9) 2_667 . ? OP3 OP4 OW8 59.98(9) 2_667 . ? OP1 OP4 OW8 113.57(10) 2_666 . ? OW6 OP4 OW8 89.52(7) . . ? OH5 OP4 OW8 102.41(10) 2_566 . ? OH5 OP4 OW8 94.56(7) 1_556 . ? OP1 OP4 OW8 145.95(7) 1_556 . ? OP1 OP4 OW8 57.63(9) 2_566 . ? P OP4 OP2 105.65(11) 2_667 . ? Al1 OP4 OP2 80.89(9) 1_556 . ? OP2 OP4 OP2 105.75(10) 2_667 . ? OP3 OP4 OP2 132.79(8) 2_667 . ? OP1 OP4 OP2 74.05(10) 2_666 . ? OW6 OP4 OP2 55.46(7) . . ? OH5 OP4 OP2 54.74(8) 2_566 . ? OH5 OP4 OP2 110.24(9) 1_556 . ? OP1 OP4 OP2 51.52(7) 1_556 . ? OP1 OP4 OP2 113.31(10) 2_566 . ? OW8 OP4 OP2 144.08(7) . . ? P OP4 H2 111.15(15) 2_667 . ? Al1 OP4 H2 106.31(13) 1_556 . ? OP2 OP4 H2 142.60(12) 2_667 . ? OP3 OP4 H2 103.40(13) 2_667 . ? OP1 OP4 H2 82.05(14) 2_666 . ? OW6 OP4 H2 4.15(9) . . ? OH5 OP4 H2 62.09(13) 2_566 . ? OH5 OP4 H2 149.87(11) 1_556 . ? OP1 OP4 H2 105.67(12) 1_556 . ? OP1 OP4 H2 97.51(14) 2_566 . ? OW8 OP4 H2 86.94(12) . . ? OP2 OP4 H2 58.55(12) . . ? Al2 OH5 Al1 136.51(9) . . ? Al2 OH5 OW6 49.00(7) . 2_566 ? Al1 OH5 OW6 106.01(10) . 2_566 ? Al2 OH5 OP2 45.83(8) . . ? Al1 OH5 OP2 165.21(8) . . ? OW6 OH5 OP2 63.90(9) 2_566 . ? Al2 OH5 OP2 44.91(7) . 2_566 ? Al1 OH5 OP2 93.43(10) . 2_566 ? OW6 OH5 OP2 61.21(8) 2_566 2_566 ? OP2 OH5 OP2 90.73(10) . 2_566 ? Al2 OH5 OP1 147.36(8) . . ? Al1 OH5 OP1 45.56(7) . . ? OW6 OH5 OP1 98.63(10) 2_566 . ? OP2 OH5 OP1 122.69(9) . . ? OP2 OH5 OP1 129.97(9) 2_566 . ? Al2 OH5 OP1 100.40(11) . 2_565 ? Al1 OH5 OP1 45.11(6) . 2_565 ? OW6 OH5 OP1 103.74(10) 2_566 2_565 ? OP2 OH5 OP1 144.90(7) . 2_565 ? OP2 OH5 OP1 56.38(9) 2_566 2_565 ? OP1 OH5 OP1 90.67(11) . 2_565 ? Al2 OH5 OP4 97.98(11) . 2_566 ? Al1 OH5 OP4 46.10(8) . 2_566 ? OW6 OH5 OP4 60.01(10) 2_566 2_566 ? OP2 OH5 OP4 123.31(10) . 2_566 ? OP2 OH5 OP4 69.70(9) 2_566 2_566 ? OP1 OH5 OP4 61.01(9) . 2_566 ? OP1 OH5 OP4 60.64(10) 2_565 2_566 ? Al2 OH5 OP4 150.32(8) . 1_554 ? Al1 OH5 OP4 45.57(8) . 1_554 ? OW6 OH5 OP4 151.41(7) 2_566 1_554 ? OP2 OH5 OP4 142.84(8) . 1_554 ? OP2 OH5 OP4 115.26(9) 2_566 1_554 ? OP1 OH5 OP4 60.60(8) . 1_554 ? OP1 OH5 OP4 60.44(8) 2_565 1_554 ? OP4 OH5 OP4 91.67(12) 2_566 1_554 ? Al2 OH5 OP2 126.15(9) . 2_666 ? Al1 OH5 OP2 94.74(11) . 2_666 ? OW6 OH5 OP2 145.54(8) 2_566 2_666 ? OP2 OH5 OP2 89.71(11) . 2_666 ? OP2 OH5 OP2 145.84(9) 2_566 2_666 ? OP1 OH5 OP2 76.47(10) . 2_666 ? OP1 OH5 OP2 110.35(11) 2_565 2_666 ? OP4 OH5 OP2 135.46(9) 2_566 2_666 ? OP4 OH5 OP2 53.72(9) 1_554 2_666 ? Al2 OH5 OW6 44.32(7) . . ? Al1 OH5 OW6 134.77(8) . . ? OW6 OH5 OW6 93.32(10) 2_566 . ? OP2 OH5 OW6 59.04(8) . . ? OP2 OH5 OW6 60.59(9) 2_566 . ? OP1 OH5 OW6 167.14(6) . . ? OP1 OH5 OW6 91.09(11) 2_565 . ? OP4 OH5 OW6 130.27(9) 2_566 . ? OP4 OH5 OW6 109.66(10) 1_554 . ? OP2 OH5 OW6 90.98(10) 2_666 . ? Al2 OH5 P 72.07(9) . 2_566 ? Al1 OH5 P 69.97(8) . 2_566 ? OW6 OH5 P 83.82(9) 2_566 2_566 ? OP2 OH5 P 117.31(8) . 2_566 ? OP2 OH5 P 28.27(6) 2_566 2_566 ? OP1 OH5 P 113.78(9) . 2_566 ? OP1 OH5 P 28.38(5) 2_565 2_566 ? OP4 OH5 P 64.45(9) 2_566 2_566 ? OP4 OH5 P 87.26(9) 1_554 2_566 ? OP2 OH5 P 129.74(9) 2_666 2_566 ? OW6 OH5 P 72.09(10) . 2_566 ? Al2 OH5 H1 115.96(19) . . ? Al1 OH5 H1 106.71(18) . . ? OW6 OH5 H1 132.3(2) 2_566 . ? OP2 OH5 H1 76.32(19) . . ? OP2 OH5 H1 147.5(2) 2_566 . ? OP1 OH5 H1 80.99(19) . . ? OP1 OH5 H1 123.9(2) 2_565 . ? OP4 OH5 H1 142.00(19) 2_566 . ? OP4 OH5 H1 67.54(19) 1_554 . ? OP2 OH5 H1 13.97(16) 2_666 . ? OW6 OH5 H1 87.5(2) . . ? P OH5 H1 140.2(2) 2_566 . ? Al2 OW6 OH5 45.42(7) . 2_566 ? Al2 OW6 OP4 96.62(8) . . ? OH5 OW6 OP4 61.71(9) 2_566 . ? Al2 OW6 OW9 130.68(10) . 2_666 ? OH5 OW6 OW9 158.19(8) 2_566 2_666 ? OP4 OW6 OW9 102.17(11) . 2_666 ? Al2 OW6 OP2 44.54(8) . . ? OH5 OW6 OP2 60.59(8) 2_566 . ? OP4 OW6 OP2 70.11(5) . . ? OW9 OW6 OP2 101.28(11) 2_666 . ? Al2 OW6 OP2 42.88(7) . 2_566 ? OH5 OW6 OP2 58.46(10) 2_566 2_566 ? OP4 OW6 OP2 119.61(11) . 2_566 ? OW9 OW6 OP2 137.62(9) 2_666 2_566 ? OP2 OW6 OP2 87.42(11) . 2_566 ? Al2 OW6 OH5 41.26(6) . . ? OH5 OW6 OH5 86.68(10) 2_566 . ? OP4 OW6 OH5 126.89(9) . . ? OW9 OW6 OH5 93.11(10) 2_666 . ? OP2 OW6 OH5 57.03(8) . . ? OP2 OW6 OH5 57.13(9) 2_566 . ? Al2 OW6 OW9 95.94(10) . 2_566 ? OH5 OW6 OW9 68.89(9) 2_566 2_566 ? OP4 OW6 OW9 90.01(10) . 2_566 ? OW9 OW6 OW9 128.82(11) 2_666 2_566 ? OP2 OW6 OW9 129.33(9) . 2_566 ? OP2 OW6 OW9 62.13(9) 2_566 2_566 ? OH5 OW6 OW9 118.58(9) . 2_566 ? Al2 OW6 OW7 138.42(9) . . ? OH5 OW6 OW7 129.38(9) 2_566 . ? OP4 OW6 OW7 115.55(7) . . ? OW9 OW6 OW7 69.55(11) 2_666 . ? OP2 OW6 OW7 169.73(6) . . ? OP2 OW6 OW7 96.37(12) 2_566 . ? OH5 OW6 OW7 117.46(9) . . ? OW9 OW6 OW7 60.50(10) 2_566 . ? Al2 OW6 OP1 109.84(9) . 2_666 ? OH5 OW6 OP1 99.89(11) 2_566 2_666 ? OP4 OW6 OP1 46.47(8) . 2_666 ? OW9 OW6 OP1 59.51(10) 2_666 2_666 ? OP2 OW6 OP1 65.58(9) . 2_666 ? OP2 OW6 OP1 152.17(7) 2_566 2_666 ? OH5 OW6 OP1 108.46(10) . 2_666 ? OW9 OW6 OP1 130.18(9) 2_566 2_666 ? OW7 OW6 OP1 111.39(10) . 2_666 ? Al2 OW6 H2 103.57(18) . . ? OH5 OW6 H2 68.14(18) 2_566 . ? OP4 OW6 H2 6.99(16) . . ? OW9 OW6 H2 96.73(19) 2_666 . ? OP2 OW6 H2 75.30(19) . . ? OP2 OW6 H2 125.46(18) 2_566 . ? OH5 OW6 H2 132.3(2) . . ? OW9 OW6 H2 90.1(2) 2_566 . ? OW7 OW6 H2 109.67(19) . . ? OP1 OW6 H2 43.57(18) 2_666 . ? Al2 OW6 H3 122.2(2) . . ? OH5 OW6 H3 157.9(2) 2_566 . ? OP4 OW6 H3 109.6(2) . . ? OW9 OW6 H3 9.71(18) 2_666 . ? OP2 OW6 H3 97.6(2) . . ? OP2 OW6 H3 129.0(2) 2_566 . ? OH5 OW6 H3 83.6(2) . . ? OW9 OW6 H3 133.1(2) 2_566 . ? OW7 OW6 H3 72.6(2) . . ? OP1 OW6 H3 64.9(2) 2_666 . ? H2 OW6 H3 104.6(3) . . ? Al2 OW6 H4A 138.8(2) . . ? OH5 OW6 H4A 124.3(2) 2_566 . ? OP4 OW6 H4A 110.93(18) . . ? OW9 OW6 H4A 73.8(2) 2_666 . ? OP2 OW6 H4A 175.1(2) . . ? OP2 OW6 H4A 96.0(2) 2_566 . ? OH5 OW6 H4A 122.17(19) . . ? OW9 OW6 H4A 55.6(2) 2_566 . ? OW7 OW6 H4A 6.00(18) . . ? OP1 OW6 H4A 111.4(2) 2_666 . ? H2 OW6 H4A 105.3(3) . . ? H3 OW6 H4A 77.5(3) . . ? Fe OW7 OW9 115.22(11) . 1_545 ? Fe OW7 OW8 47.17(8) . 2_556 ? OW9 OW7 OW8 71.95(11) 1_545 2_556 ? Fe OW7 OW7 157.45(13) . 2_656 ? OW9 OW7 OW7 71.26(11) 1_545 2_656 ? OW8 OW7 OW7 142.99(13) 2_556 2_656 ? Fe OW7 OP3 45.46(7) . 2_566 ? OW9 OW7 OP3 125.35(10) 1_545 2_566 ? OW8 OW7 OP3 61.73(10) 2_556 2_566 ? OW7 OW7 OP3 149.77(12) 2_656 2_566 ? Fe OW7 OP3 43.61(8) . 1_544 ? OW9 OW7 OP3 92.16(11) 1_545 1_544 ? OW8 OW7 OP3 60.30(9) 2_556 1_544 ? OW7 OW7 OP3 117.36(14) 2_656 1_544 ? OP3 OW7 OP3 89.07(12) 2_566 1_544 ? Fe OW7 OW8 42.35(8) . 1_554 ? OW9 OW7 OW8 149.96(8) 1_545 1_554 ? OW8 OW7 OW8 89.52(11) 2_556 1_554 ? OW7 OW7 OW8 121.72(13) 2_656 1_554 ? OP3 OW7 OW8 58.57(9) 2_566 1_554 ? OP3 OW7 OW8 57.85(9) 1_544 1_554 ? Fe OW7 OW6 109.78(10) . . ? OW9 OW7 OW6 125.97(10) 1_545 . ? OW8 OW7 OW6 127.94(11) 2_556 . ? OW7 OW7 OW6 78.66(12) 2_656 . ? OP3 OW7 OW6 71.24(11) 2_566 . ? OP3 OW7 OW6 141.82(7) 1_544 . ? OW8 OW7 OW6 84.06(9) 1_554 . ? Fe OW7 OW9 93.71(12) . 2_566 ? OW9 OW7 OW9 88.57(11) 1_545 2_566 ? OW8 OW7 OW9 74.49(10) 2_556 2_566 ? OW7 OW7 OW9 108.31(13) 2_656 2_566 ? OP3 OW7 OW9 53.39(10) 2_566 2_566 ? OP3 OW7 OW9 131.90(10) 1_544 2_566 ? OW8 OW7 OW9 109.51(11) 1_554 2_566 ? OW6 OW7 OW9 59.71(9) . 2_566 ? Fe OW7 OW9 117.07(10) . 2_666 ? OW9 OW7 OW9 123.68(10) 1_545 2_666 ? OW8 OW7 OW9 163.96(8) 2_556 2_666 ? OW7 OW7 OW9 52.42(9) 2_656 2_666 ? OP3 OW7 OW9 105.96(11) 2_566 2_666 ? OP3 OW7 OW9 111.85(10) 1_544 2_666 ? OW8 OW7 OW9 74.79(10) 1_554 2_666 ? OW6 OW7 OW9 48.36(8) . 2_666 ? OW9 OW7 OW9 107.28(10) 2_566 2_666 ? Fe OW7 H4A 115.4(4) . . ? OW9 OW7 H4A 113.6(4) 1_545 . ? OW8 OW7 H4A 121.3(5) 2_556 . ? OW7 OW7 H4A 77.9(5) 2_656 . ? OP3 OW7 H4A 72.2(5) 2_566 . ? OP3 OW7 H4A 153.7(4) 1_544 . ? OW8 OW7 H4A 96.1(4) 1_554 . ? OW6 OW7 H4A 13.9(4) . . ? OW9 OW7 H4A 48.6(5) 2_566 . ? OW9 OW7 H4A 58.7(5) 2_666 . ? Fe OW7 H4B 134.8(14) . . ? OW9 OW7 H4B 110.0(14) 1_545 . ? OW8 OW7 H4B 160.2(13) 2_556 . ? OW7 OW7 H4B 45.8(14) 2_656 . ? OP3 OW7 H4B 104.9(14) 2_566 . ? OP3 OW7 H4B 137.6(13) 1_544 . ? OW8 OW7 H4B 95.5(13) 1_554 . ? OW6 OW7 H4B 34.4(14) . . ? OW9 OW7 H4B 85.7(13) 2_566 . ? OW9 OW7 H4B 26.0(13) 2_666 . ? H4A OW7 H4B 39.1(12) . . ? Fe OW8 OP1 95.37(9) 1_556 2_566 ? Fe OW8 OP3 138.45(11) 1_556 2_667 ? OP1 OW8 OP3 103.76(11) 2_566 2_667 ? Fe OW8 OW7 47.69(9) 1_556 2_556 ? OP1 OW8 OW7 86.48(10) 2_566 2_556 ? OP3 OW8 OW7 165.95(9) 2_667 2_556 ? Fe OW8 OP4 149.00(9) 1_556 . ? OP1 OW8 OP4 56.80(8) 2_566 . ? OP3 OW8 OP4 51.63(9) 2_667 . ? OW7 OW8 OP4 132.29(10) 2_556 . ? Fe OW8 OP3 44.87(7) 1_556 2_567 ? OP1 OW8 OP3 51.56(7) 2_566 2_567 ? OP3 OW8 OP3 131.35(10) 2_667 2_567 ? OW7 OW8 OP3 62.63(9) 2_556 2_567 ? OP4 OW8 OP3 104.65(10) . 2_567 ? Fe OW8 OP3 44.68(7) 1_556 1_545 ? OP1 OW8 OP3 138.78(8) 2_566 1_545 ? OP3 OW8 OP3 113.73(11) 2_667 1_545 ? OW7 OW8 OP3 60.27(9) 2_556 1_545 ? OP4 OW8 OP3 164.33(7) . 1_545 ? OP3 OW8 OP3 89.55(10) 2_567 1_545 ? Fe OW8 OW7 42.79(7) 1_556 1_556 ? OP1 OW8 OW7 100.55(9) 2_566 1_556 ? OP3 OW8 OW7 96.94(11) 2_667 1_556 ? OW7 OW8 OW7 90.48(11) 2_556 1_556 ? OP4 OW8 OW7 122.75(8) . 1_556 ? OP3 OW8 OW7 57.59(9) 2_567 1_556 ? OP3 OW8 OW7 59.60(6) 1_545 1_556 ? Fe OW8 OW8 88.89(11) 1_556 2_657 ? OP1 OW8 OW8 157.32(11) 2_566 2_657 ? OP3 OW8 OW8 60.37(9) 2_667 2_657 ? OW7 OW8 OW8 112.29(12) 2_556 2_657 ? OP4 OW8 OW8 111.73(11) . 2_657 ? OP3 OW8 OW8 124.85(12) 2_567 2_657 ? OP3 OW8 OW8 53.35(9) 1_545 2_657 ? OW7 OW8 OW8 68.00(10) 1_556 2_657 ? Fe OW8 OW9 97.48(11) 1_556 2_566 ? OP1 OW8 OW9 60.78(9) 2_566 2_566 ? OP3 OW8 OW9 124.07(10) 2_667 2_566 ? OW7 OW8 OW9 52.75(9) 2_556 2_566 ? OP4 OW8 OW9 81.27(9) . 2_566 ? OP3 OW8 OW9 83.42(12) 2_567 2_566 ? OP3 OW8 OW9 107.37(10) 1_545 2_566 ? OW7 OW8 OW9 137.05(9) 1_556 2_566 ? OW8 OW8 OW9 140.75(11) 2_657 2_566 ? Fe OW8 P 70.89(8) 1_556 2_567 ? OP1 OW8 P 25.60(5) 2_566 2_567 ? OP3 OW8 P 117.48(10) 2_667 2_567 ? OW7 OW8 P 75.73(10) 2_556 2_567 ? OP4 OW8 P 79.31(9) . 2_567 ? OP3 OW8 P 26.23(5) 2_567 2_567 ? OP3 OW8 P 115.46(9) 1_545 2_567 ? OW7 OW8 P 77.51(10) 1_556 2_567 ? OW8 OW8 P 144.34(11) 2_657 2_567 ? OW9 OW8 P 72.74(11) 2_566 2_567 ? Fe OW8 P 151.43(9) 1_556 2_667 ? OP1 OW8 P 79.93(10) 2_566 2_667 ? OP3 OW8 P 25.35(5) 2_667 2_667 ? OW7 OW8 P 157.14(8) 2_556 2_667 ? OP4 OW8 P 26.37(5) . 2_667 ? OP3 OW8 P 119.43(9) 2_567 2_667 ? OP3 OW8 P 139.03(8) 1_545 2_667 ? OW7 OW8 P 109.94(10) 1_556 2_667 ? OW8 OW8 P 85.69(11) 2_657 2_667 ? OW9 OW8 P 104.40(10) 2_566 2_667 ? P OW8 P 98.15(9) 2_567 2_667 ? Fe OW8 H6 106.2(2) 1_556 . ? OP1 OW8 H6 10.8(2) 2_566 . ? OP3 OW8 H6 95.1(2) 2_667 . ? OW7 OW8 H6 93.8(2) 2_556 . ? OP4 OW8 H6 46.4(2) . . ? OP3 OW8 H6 62.2(2) 2_567 . ? OP3 OW8 H6 149.2(2) 1_545 . ? OW7 OW8 H6 108.4(3) 1_556 . ? OW8 OW8 H6 153.4(3) 2_657 . ? OW9 OW8 H6 60.2(2) 2_566 . ? P OW8 H6 36.1(2) 2_567 . ? P OW8 H6 70.5(2) 2_667 . ? OW6 OW9 OP3 109.68(11) 2_666 . ? OW6 OW9 OW7 89.96(11) 2_666 1_565 ? OP3 OW9 OW7 130.42(9) . 1_565 ? OW6 OW9 OP2 88.58(11) 2_666 . ? OP3 OW9 OP2 50.83(5) . . ? OW7 OW9 OP2 178.39(8) 1_565 . ? OW6 OW9 OP1 73.19(11) 2_666 . ? OP3 OW9 OP1 147.16(9) . . ? OW7 OW9 OP1 81.38(10) 1_565 . ? OP2 OW9 OP1 97.56(10) . . ? OW6 OW9 OW6 128.82(11) 2_666 2_566 ? OP3 OW9 OW6 73.78(9) . 2_566 ? OW7 OW9 OW6 127.81(10) 1_565 2_566 ? OP2 OW9 OW6 52.96(8) . 2_566 ? OP1 OW9 OW6 79.50(10) . 2_566 ? OW6 OW9 OW7 165.63(8) 2_666 2_566 ? OP3 OW9 OW7 59.30(9) . 2_566 ? OW7 OW9 OW7 91.43(11) 1_565 2_566 ? OP2 OW9 OW7 90.16(10) . 2_566 ? OP1 OW9 OW7 121.15(11) . 2_566 ? OW6 OW9 OW7 59.79(8) 2_566 2_566 ? OW6 OW9 OH5 82.13(11) 2_666 . ? OP3 OW9 OH5 97.98(7) . . ? OW7 OW9 OH5 130.32(9) 1_565 . ? OP2 OW9 OH5 48.78(8) . . ? OP1 OW9 OH5 49.32(4) . . ? OW6 OW9 OH5 47.80(8) 2_566 . ? OW7 OW9 OH5 107.59(10) 2_566 . ? OW6 OW9 OW8 114.37(11) 2_666 2_566 ? OP3 OW9 OW8 135.70(10) . 2_566 ? OW7 OW9 OW8 55.30(9) 1_565 2_566 ? OP2 OW9 OW8 124.84(10) . 2_566 ? OP1 OW9 OW8 50.36(10) . 2_566 ? OW6 OW9 OW8 75.40(9) 2_566 2_566 ? OW7 OW9 OW8 77.85(12) 2_566 2_566 ? OH5 OW9 OW8 83.80(10) . 2_566 ? OW6 OW9 OW7 62.08(9) 2_666 2_666 ? OP3 OW9 OW7 92.68(10) . 2_666 ? OW7 OW9 OW7 56.32(10) 1_565 2_666 ? OP2 OW9 OW7 123.39(10) . 2_666 ? OP1 OW9 OW7 115.61(9) . 2_666 ? OW6 OW9 OW7 164.65(7) 2_566 2_666 ? OW7 OW9 OW7 107.28(10) 2_566 2_666 ? OH5 OW9 OW7 144.16(9) . 2_666 ? OW8 OW9 OW7 111.52(10) 2_566 2_666 ? OW6 OW9 P 96.05(11) 2_666 . ? OP3 OW9 P 25.33(5) . . ? OW7 OW9 P 154.79(8) 1_565 . ? OP2 OW9 P 26.25(3) . . ? OP1 OW9 P 123.80(10) . . ? OW6 OW9 P 65.08(9) 2_566 . ? OW7 OW9 P 76.94(10) 2_566 . ? OH5 OW9 P 74.85(8) . . ? OW8 OW9 P 139.93(9) 2_566 . ? OW7 OW9 P 105.46(10) 2_666 . ? OW6 OW9 H5 93.77(17) 2_666 . ? OP3 OW9 H5 127.44(16) . . ? OW7 OW9 H5 4.05(13) 1_565 . ? OP2 OW9 H5 177.55(15) . . ? OP1 OW9 H5 83.82(16) . . ? OW6 OW9 H5 125.56(17) 2_566 . ? OW7 OW9 H5 87.40(17) 2_566 . ? OH5 OW9 H5 132.27(16) . . ? OW8 OW9 H5 54.68(15) 2_566 . ? OW7 OW9 H5 57.41(16) 2_666 . ? P OW9 H5 152.32(15) . . ? OW6 OW9 H8 113.8(2) 2_666 . ? OP3 OW9 H8 4.4(2) . . ? OW7 OW9 H8 127.8(3) 1_565 . ? OP2 OW9 H8 53.6(3) . . ? OP1 OW9 H8 148.3(3) . . ? OW6 OW9 H8 72.5(3) 2_566 . ? OW7 OW9 H8 55.0(2) 2_566 . ? OH5 OW9 H8 99.7(3) . . ? OW8 OW9 H8 131.7(2) 2_566 . ? OW7 OW9 H8 93.5(3) 2_666 . ? P OW9 H8 28.7(2) . . ? H5 OW9 H8 124.6(3) . . ? OW6 OW9 H9A 121.7(17) 2_666 . ? OP3 OW9 H9A 97.6(15) . . ? OW7 OW9 H9A 110.1(16) 1_565 . ? OP2 OW9 H9A 70.1(16) . . ? OP1 OW9 H9A 57.8(16) . . ? OW6 OW9 H9A 23.8(15) 2_566 . ? OW7 OW9 H9A 71.0(17) 2_566 . ? OH5 OW9 H9A 42.8(17) . . ? OW8 OW9 H9A 55.0(15) 2_566 . ? OW7 OW9 H9A 166.5(16) 2_666 . ? P OW9 H9A 87.4(15) . . ? H5 OW9 H9A 109.1(16) . . ? H8 OW9 H9A 96.1(15) . . ? OW6 OW9 H9B 94.8(5) 2_666 . ? OP3 OW9 H9B 106.1(4) . . ? OW7 OW9 H9B 117.4(4) 1_565 . ? OP2 OW9 H9B 62.1(4) . . ? OP1 OW9 H9B 42.1(4) . . ? OW6 OW9 H9B 40.5(4) 2_566 . ? OW7 OW9 H9B 97.2(4) 2_566 . ? OH5 OW9 H9B 18.4(4) . . ? OW8 OW9 H9B 66.4(4) 2_566 . ? OW7 OW9 H9B 154.5(4) 2_666 . ? P OW9 H9B 86.5(4) . . ? H5 OW9 H9B 118.4(4) . . ? H8 OW9 H9B 106.5(5) . . ? H9A OW9 H9B 27.1(16) . . ? _diffrn_measured_fraction_theta_max 0.879 _diffrn_reflns_theta_full 63.17 _diffrn_measured_fraction_theta_full 0.879 _refine_diff_density_max 1.330 _refine_diff_density_min -1.278 _refine_diff_density_rms 0.255