data_fals _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H16 Ca Fe2 Mg0.50 Mn O25 P4 Zn2' _chemical_formula_weight 889.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H' 'H' 0.0000 0.0000 '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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 6.3868(18) _cell_length_b 21.260(7) _cell_length_c 15.365(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.564(6) _cell_angle_gamma 90.00 _cell_volume 2086.2(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.00 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.832 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1756 _exptl_absorpt_coefficient_mu 4.900 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.3738 _exptl_absorpt_correction_T_max 0.9951 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _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 10009 _diffrn_reflns_av_R_equivalents 0.2232 _diffrn_reflns_av_sigmaI/netI 0.1216 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.17 _diffrn_reflns_theta_max 17.20 _reflns_number_total 1211 _reflns_number_gt 714 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0915P)^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 0.0008(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1211 _refine_ls_number_parameters 336 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1190 _refine_ls_R_factor_gt 0.0642 _refine_ls_wR_factor_ref 0.1680 _refine_ls_wR_factor_gt 0.1411 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _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 P1 P 0.0410(16) 0.2979(5) 0.5927(7) 0.052(3) Uani 1 1 d . . . P2 P 0.5452(15) 0.2914(5) 0.4394(6) 0.047(3) Uani 1 1 d . . . P3 P 0.0352(17) 0.1305(4) 0.3659(7) 0.049(3) Uani 1 1 d . . . P4 P 0.5490(18) 0.1327(4) 0.6749(7) 0.052(3) Uani 1 1 d . . . Mg Mg 0.293(3) 0.0428(8) 0.5181(12) 0.041(10) Uani 0.464(19) 1 d P . . Zn Zn 0.293(3) 0.0428(8) 0.5181(12) 0.041(10) Uani 0.036(19) 1 d P . . Zn1 Zn 0.2931(6) 0.18160(17) 0.5218(3) 0.0561(15) Uani 1 1 d . . . Zn2 Zn 0.7949(6) 0.18224(15) 0.5227(2) 0.0498(14) Uani 1 1 d . . . Fe1 Fe 0.2933(7) 0.24592(19) 0.2653(3) 0.0454(16) Uani 1 1 d . . . Fe2 Fe 0.7899(7) 0.2456(2) 0.2650(3) 0.0473(16) Uani 1 1 d . . . Mn Mn 0.0451(8) 0.3486(2) 0.3910(3) 0.0533(19) Uani 1 1 d . . . Ca Ca 0.5369(10) 0.3734(3) 0.6401(4) 0.051(2) Uani 1 1 d . . . O1 O 0.035(3) 0.3514(8) 0.5282(12) 0.048(6) Uani 1 1 d . . . O2 O 0.238(3) 0.1993(8) 0.1496(12) 0.046(6) Uani 1 1 d . . . O3 O 0.839(3) 0.2045(8) 0.1485(12) 0.045(6) Uani 1 1 d . . . O4 O 0.043(3) 0.2323(8) 0.5431(11) 0.037(5) Uani 1 1 d . . . O5 O 0.555(3) 0.3510(10) 0.4912(13) 0.049(6) Uani 1 1 d . . . O6 O 0.742(3) 0.2857(8) 0.3839(11) 0.039(6) Uani 1 1 d . . . O7 O 0.543(3) 0.2318(9) 0.4964(13) 0.050(6) Uani 1 1 d . . . O8 O 0.338(3) 0.2870(8) 0.3810(13) 0.052(6) Uani 1 1 d . . . O9 O 0.837(4) 0.1323(8) 0.4209(12) 0.056(7) Uani 1 1 d . . . O10 O 0.032(3) 0.0753(9) 0.3023(14) 0.071(7) Uani 1 1 d . . . O11 O 0.045(3) 0.1944(9) 0.3197(12) 0.052(6) Uani 1 1 d . . . O12 O 0.232(3) 0.1246(9) 0.4285(13) 0.066(7) Uani 1 1 d . . . O13 O 0.373(3) 0.1265(9) 0.6114(15) 0.073(8) Uani 1 1 d . . . O14 O 0.544(3) 0.0826(9) 0.7455(13) 0.052(6) Uani 1 1 d . . . O15 O 0.541(3) 0.2005(10) 0.7142(12) 0.067(7) Uani 1 1 d . . . O16 O 0.762(4) 0.1294(9) 0.6212(13) 0.064(7) Uani 1 1 d . . . OH17 O 0.539(3) 0.1846(7) 0.2777(11) 0.043(6) Uani 1 1 d . . . OH18 O 0.038(3) 0.3076(8) 0.2585(11) 0.050(6) Uani 1 1 d . . . OW19 O 0.247(3) 0.4291(8) 0.3607(12) 0.061(7) Uani 1 1 d . . . OW20 O 0.786(3) 0.4237(9) 0.3902(12) 0.058(6) Uani 1 1 d . . . OW21 O 0.425(3) 0.4516(9) 0.7457(14) 0.078(7) Uani 1 1 d . . . OW22 O 0.347(3) 0.4546(8) 0.5593(14) 0.073(7) Uani 1 1 d . . . OW23 O 0.854(3) 0.4405(9) 0.6465(13) 0.063(7) Uani 1 1 d . . . OW24 O 0.426(4) 0.9660(9) 0.5684(16) 0.090(8) Uani 1 1 d . . . OW25 O 0.048(7) 0.0363(16) 0.596(3) 0.052(13) Uani 0.50 1 d P . . OW26 O 0.146(8) 0.9872(18) 0.423(2) 0.054(13) Uani 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.036(8) 0.063(8) 0.059(8) -0.004(7) 0.001(7) 0.001(5) P2 0.045(9) 0.049(8) 0.048(7) 0.003(6) 0.020(7) 0.002(5) P3 0.055(8) 0.052(8) 0.041(8) 0.003(6) 0.017(7) -0.005(5) P4 0.063(9) 0.050(8) 0.044(8) 0.008(6) -0.014(7) 0.000(6) Mg 0.023(14) 0.054(15) 0.047(16) 0.014(10) 0.018(9) 0.010(9) Zn 0.023(14) 0.054(15) 0.047(16) 0.014(10) 0.018(9) 0.010(9) Zn1 0.045(3) 0.082(3) 0.042(3) -0.002(2) 0.002(2) 0.005(2) Zn2 0.048(3) 0.053(3) 0.048(3) -0.003(2) 0.001(2) 0.003(2) Fe1 0.043(3) 0.051(3) 0.042(4) -0.004(2) 0.004(3) 0.004(2) Fe2 0.047(4) 0.050(3) 0.045(4) 0.001(2) 0.002(3) 0.000(2) Mn 0.045(4) 0.066(4) 0.049(4) -0.004(3) 0.008(3) 0.000(3) Ca 0.051(5) 0.056(5) 0.045(5) -0.001(4) 0.002(4) -0.004(4) O1 0.055(16) 0.029(13) 0.058(16) 0.030(12) 0.011(12) 0.012(11) O2 0.027(15) 0.058(15) 0.052(14) 0.022(12) 0.000(12) -0.012(10) O3 0.033(15) 0.053(14) 0.048(15) 0.002(11) 0.005(13) -0.017(11) O4 0.034(14) 0.047(14) 0.030(14) -0.006(11) 0.013(11) -0.009(10) O5 0.018(13) 0.073(17) 0.057(16) 0.003(13) -0.004(11) -0.002(11) O6 0.020(15) 0.075(16) 0.023(14) 0.016(10) -0.004(12) 0.000(10) O7 0.030(15) 0.050(15) 0.069(17) -0.011(13) -0.017(12) 0.006(11) O8 0.015(14) 0.058(15) 0.081(18) -0.006(12) -0.005(13) 0.005(11) O9 0.08(2) 0.058(16) 0.028(15) 0.008(11) -0.008(15) -0.018(12) O10 0.10(2) 0.047(16) 0.061(16) -0.008(13) -0.034(14) -0.005(13) O11 0.042(15) 0.050(16) 0.063(16) 0.032(12) 0.012(12) 0.000(11) O12 0.073(19) 0.071(17) 0.054(17) -0.009(12) -0.015(16) 0.008(12) O13 0.041(17) 0.075(18) 0.10(2) -0.003(14) -0.030(18) -0.004(11) O14 0.043(15) 0.054(15) 0.060(16) -0.013(14) 0.013(12) 0.018(11) O15 0.09(2) 0.063(17) 0.045(16) -0.003(13) 0.022(14) 0.015(13) O16 0.09(2) 0.064(18) 0.043(17) 0.017(11) 0.017(15) 0.029(12) OH17 0.045(15) 0.027(13) 0.056(15) -0.001(10) -0.013(11) 0.003(10) OH18 0.073(17) 0.047(14) 0.029(14) -0.005(10) 0.000(12) 0.015(11) OW19 0.103(19) 0.033(13) 0.048(15) 0.015(10) 0.028(13) -0.005(11) OW20 0.040(15) 0.077(17) 0.055(16) -0.011(11) -0.007(12) -0.008(11) OW21 0.091(19) 0.051(15) 0.093(19) 0.006(13) 0.027(15) -0.006(13) OW22 0.085(19) 0.052(15) 0.083(18) 0.012(13) -0.007(14) 0.009(12) OW23 0.054(16) 0.060(15) 0.077(17) 0.000(12) 0.029(13) -0.006(11) OW24 0.070(19) 0.063(17) 0.14(2) -0.016(15) 0.031(17) 0.004(13) OW25 0.03(3) 0.04(3) 0.08(4) 0.01(2) -0.03(3) 0.00(2) OW26 0.09(4) 0.06(3) 0.01(3) -0.02(2) 0.01(3) 0.03(3) _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 P1 O1 1.508(18) . ? P1 O2 1.524(18) 4_566 ? P1 O3 1.559(19) 4_466 ? P1 O4 1.590(18) . ? P2 O5 1.50(2) . ? P2 O6 1.529(19) . ? P2 O7 1.54(2) . ? P2 O8 1.594(19) . ? P2 Ca 3.542(12) . ? P3 O10 1.53(2) . ? P3 O9 1.53(2) 1_455 ? P3 O11 1.535(19) . ? P3 O12 1.58(2) . ? P4 O13 1.49(2) . ? P4 O14 1.52(2) . ? P4 O15 1.56(2) . ? P4 O16 1.60(2) . ? Mg OW25 1.99(5) . ? Mg OW24 1.99(3) 1_545 ? Mg OW26 2.09(5) 1_545 ? Mg O12 2.25(3) . ? Mg OW24 2.25(3) 3_666 ? Mg O13 2.34(3) . ? Mg Zn1 2.952(17) . ? Mg Zn 3.26(3) 3_656 ? Mg Mg 3.26(3) 3_656 ? Zn1 O13 1.87(2) . ? Zn1 O12 1.91(2) . ? Zn1 O4 1.958(18) . ? Zn1 O7 1.96(2) . ? Zn2 O16 1.897(19) . ? Zn2 O9 1.91(2) . ? Zn2 O4 1.932(17) 1_655 ? Zn2 O7 1.965(18) . ? Fe1 O8 2.00(2) . ? Fe1 OH17 2.048(17) . ? Fe1 O2 2.06(2) . ? Fe1 OH18 2.096(18) . ? Fe1 O11 2.105(19) . ? Fe1 O15 2.11(2) 4_565 ? Fe1 Ca 3.552(8) 4_565 ? Fe2 O3 2.019(19) . ? Fe2 O6 2.042(19) . ? Fe2 OH18 2.06(2) 1_655 ? Fe2 OH17 2.072(18) . ? Fe2 O15 2.10(2) 4_565 ? Fe2 O11 2.128(19) 1_655 ? Fe2 Ca 3.555(7) 4_565 ? Mn O1 2.11(2) . ? Mn OW19 2.195(18) . ? Mn OH18 2.215(18) . ? Mn O8 2.291(18) . ? Mn OW20 2.302(19) 1_455 ? Mn O6 2.356(17) 1_455 ? Ca O5 2.34(2) . ? Ca OW21 2.44(2) . ? Ca OW22 2.441(19) . ? Ca OH17 2.448(18) 4_566 ? Ca O2 2.463(19) 4_566 ? Ca OW23 2.480(19) . ? Ca O3 2.543(17) 4_566 ? Ca Fe1 3.552(8) 4_566 ? Ca Fe2 3.555(7) 4_566 ? O1 OW22 3.00(3) . ? O2 P1 1.524(18) 4_565 ? O2 Ca 2.463(19) 4_565 ? O3 P1 1.559(19) 4_665 ? O3 Ca 2.543(17) 4_565 ? O4 Zn2 1.932(17) 1_455 ? O6 Mn 2.356(17) 1_655 ? O9 P3 1.53(2) 1_655 ? O9 OW24 18.06(3) . ? O10 OW25 4.59(5) . ? O10 OW23 10.74(3) . ? O10 OW21 10.79(3) . ? O10 OW26 19.49(4) . ? O11 Fe2 2.128(19) 1_455 ? O14 OW21 7.88(3) . ? O14 OW20 9.22(3) . ? O14 OW19 9.62(3) . ? O15 Fe2 2.10(2) 4_566 ? O15 Fe1 2.11(2) 4_566 ? O16 OW25 4.98(5) . ? O16 OH18 8.14(2) . ? O16 OW26 18.90(4) . ? OH17 Ca 2.448(18) 4_565 ? OH17 OW21 9.20(3) . ? OH18 Fe2 2.06(2) 1_455 ? OW19 OW23 5.84(3) . ? OW20 Mn 2.302(19) 1_655 ? OW20 OW22 3.89(3) . ? OW21 OW24 11.27(3) . ? OW24 Zn 1.99(3) 1_565 ? OW24 Mg 1.99(3) 1_565 ? OW24 Zn 2.25(3) 3_666 ? OW24 Mg 2.25(3) 3_666 ? OW25 OW26 1.36(5) 3_566 ? OW26 OW25 1.36(5) 3_566 ? OW26 Mg 2.09(5) 1_565 ? OW26 Zn 2.09(5) 1_565 ? 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 O1 P1 O2 111.3(11) . 4_566 ? O1 P1 O3 111.8(11) . 4_466 ? O2 P1 O3 111.7(11) 4_566 4_466 ? O1 P1 O4 110.2(12) . . ? O2 P1 O4 107.4(10) 4_566 . ? O3 P1 O4 104.2(10) 4_466 . ? O5 P2 O6 109.4(11) . . ? O5 P2 O7 113.2(13) . . ? O6 P2 O7 105.4(11) . . ? O5 P2 O8 112.5(11) . . ? O6 P2 O8 111.2(11) . . ? O7 P2 O8 104.9(11) . . ? O5 P2 Ca 28.6(8) . . ? O6 P2 Ca 123.0(8) . . ? O7 P2 Ca 84.8(8) . . ? O8 P2 Ca 120.0(8) . . ? O10 P3 O9 111.5(13) . 1_455 ? O10 P3 O11 112.6(13) . . ? O9 P3 O11 105.8(11) 1_455 . ? O10 P3 O12 109.6(12) . . ? O9 P3 O12 108.9(12) 1_455 . ? O11 P3 O12 108.3(11) . . ? O13 P4 O14 112.7(13) . . ? O13 P4 O15 107.9(12) . . ? O14 P4 O15 111.7(12) . . ? O13 P4 O16 107.5(13) . . ? O14 P4 O16 111.1(11) . . ? O15 P4 O16 105.6(12) . . ? OW25 Mg OW24 92.5(13) . 1_545 ? OW25 Mg OW26 91.7(16) . 1_545 ? OW24 Mg OW26 89.7(14) 1_545 1_545 ? OW25 Mg O12 106.9(13) . . ? OW24 Mg O12 160.3(13) 1_545 . ? OW26 Mg O12 86.3(13) 1_545 . ? OW25 Mg OW24 171.3(14) . 3_666 ? OW24 Mg OW24 79.8(11) 1_545 3_666 ? OW26 Mg OW24 84.1(15) 1_545 3_666 ? O12 Mg OW24 80.6(9) . 3_666 ? OW25 Mg O13 81.4(14) . . ? OW24 Mg O13 107.3(13) 1_545 . ? OW26 Mg O13 161.8(15) 1_545 . ? O12 Mg O13 79.7(9) . . ? OW24 Mg O13 104.8(10) 3_666 . ? OW25 Mg Zn1 93.3(12) . . ? OW24 Mg Zn1 144.3(12) 1_545 . ? OW26 Mg Zn1 125.3(12) 1_545 . ? O12 Mg Zn1 40.4(6) . . ? OW24 Mg Zn1 95.4(7) 3_666 . ? O13 Mg Zn1 39.4(6) . . ? OW25 Mg Zn 135.2(13) . 3_656 ? OW24 Mg Zn 42.8(8) 1_545 3_656 ? OW26 Mg Zn 85.8(14) 1_545 3_656 ? O12 Mg Zn 117.5(10) . 3_656 ? OW24 Mg Zn 37.0(7) 3_666 3_656 ? O13 Mg Zn 111.0(11) . 3_656 ? Zn1 Mg Zn 124.1(9) . 3_656 ? OW25 Mg Mg 135.2(13) . 3_656 ? OW24 Mg Mg 42.8(8) 1_545 3_656 ? OW26 Mg Mg 85.8(14) 1_545 3_656 ? O12 Mg Mg 117.5(10) . 3_656 ? OW24 Mg Mg 37.0(7) 3_666 3_656 ? O13 Mg Mg 111.0(11) . 3_656 ? Zn1 Mg Mg 124.1(9) . 3_656 ? Zn Mg Mg 0.0(10) 3_656 3_656 ? O13 Zn1 O12 101.9(9) . . ? O13 Zn1 O4 115.9(9) . . ? O12 Zn1 O4 108.3(8) . . ? O13 Zn1 O7 105.8(9) . . ? O12 Zn1 O7 110.8(9) . . ? O4 Zn1 O7 113.5(7) . . ? O13 Zn1 Mg 52.4(8) . . ? O12 Zn1 Mg 49.7(7) . . ? O4 Zn1 Mg 123.6(6) . . ? O7 Zn1 Mg 122.7(6) . . ? O16 Zn2 O9 110.0(8) . . ? O16 Zn2 O4 107.1(9) . 1_655 ? O9 Zn2 O4 108.4(8) . 1_655 ? O16 Zn2 O7 112.6(9) . . ? O9 Zn2 O7 104.6(8) . . ? O4 Zn2 O7 114.0(7) 1_655 . ? O8 Fe1 OH17 95.3(7) . . ? O8 Fe1 O2 176.6(8) . . ? OH17 Fe1 O2 84.3(7) . . ? O8 Fe1 OH18 82.9(7) . . ? OH17 Fe1 OH18 177.3(7) . . ? O2 Fe1 OH18 97.5(7) . . ? O8 Fe1 O11 88.6(8) . . ? OH17 Fe1 O11 102.2(7) . . ? O2 Fe1 O11 88.2(7) . . ? OH18 Fe1 O11 75.9(7) . . ? O8 Fe1 O15 89.6(8) . 4_565 ? OH17 Fe1 O15 78.5(8) . 4_565 ? O2 Fe1 O15 93.6(7) . 4_565 ? OH18 Fe1 O15 103.4(8) . 4_565 ? O11 Fe1 O15 178.2(8) . 4_565 ? O8 Fe1 Ca 137.2(6) . 4_565 ? OH17 Fe1 Ca 42.0(5) . 4_565 ? O2 Fe1 Ca 42.5(5) . 4_565 ? OH18 Fe1 Ca 139.9(5) . 4_565 ? O11 Fe1 Ca 100.3(6) . 4_565 ? O15 Fe1 Ca 81.3(6) 4_565 4_565 ? O3 Fe2 O6 179.0(8) . . ? O3 Fe2 OH18 96.2(7) . 1_655 ? O6 Fe2 OH18 84.2(7) . 1_655 ? O3 Fe2 OH17 86.5(7) . . ? O6 Fe2 OH17 93.1(7) . . ? OH18 Fe2 OH17 177.3(7) 1_655 . ? O3 Fe2 O15 91.7(7) . 4_565 ? O6 Fe2 O15 89.1(7) . 4_565 ? OH18 Fe2 O15 102.2(7) 1_655 4_565 ? OH17 Fe2 O15 78.1(7) . 4_565 ? O3 Fe2 O11 90.2(8) . 1_655 ? O6 Fe2 O11 89.0(7) . 1_655 ? OH18 Fe2 O11 76.1(7) 1_655 1_655 ? OH17 Fe2 O11 103.5(7) . 1_655 ? O15 Fe2 O11 177.6(8) 4_565 1_655 ? O3 Fe2 Ca 44.5(5) . 4_565 ? O6 Fe2 Ca 135.1(5) . 4_565 ? OH18 Fe2 Ca 140.7(5) 1_655 4_565 ? OH17 Fe2 Ca 42.1(5) . 4_565 ? O15 Fe2 Ca 81.3(6) 4_565 4_565 ? O11 Fe2 Ca 101.0(6) 1_655 4_565 ? O1 Mn OW19 102.3(7) . . ? O1 Mn OH18 158.2(7) . . ? OW19 Mn OH18 96.9(7) . . ? O1 Mn O8 96.6(7) . . ? OW19 Mn O8 87.2(7) . . ? OH18 Mn O8 74.0(7) . . ? O1 Mn OW20 87.5(7) . 1_455 ? OW19 Mn OW20 83.2(7) . 1_455 ? OH18 Mn OW20 105.0(7) . 1_455 ? O8 Mn OW20 170.2(7) . 1_455 ? O1 Mn O6 91.6(7) . 1_455 ? OW19 Mn O6 156.5(7) . 1_455 ? OH18 Mn O6 73.9(7) . 1_455 ? O8 Mn O6 110.1(6) . 1_455 ? OW20 Mn O6 78.5(7) 1_455 1_455 ? O5 Ca OW21 143.9(8) . . ? O5 Ca OW22 71.2(7) . . ? OW21 Ca OW22 73.0(7) . . ? O5 Ca OH17 137.9(7) . 4_566 ? OW21 Ca OH17 76.5(6) . 4_566 ? OW22 Ca OH17 142.6(7) . 4_566 ? O5 Ca O2 88.7(7) . 4_566 ? OW21 Ca O2 98.9(7) . 4_566 ? OW22 Ca O2 95.3(7) . 4_566 ? OH17 Ca O2 68.3(6) 4_566 4_566 ? O5 Ca OW23 96.1(7) . . ? OW21 Ca OW23 80.0(7) . . ? OW22 Ca OW23 90.8(7) . . ? OH17 Ca OW23 104.9(7) 4_566 . ? O2 Ca OW23 173.2(7) 4_566 . ? O5 Ca O3 82.6(6) . 4_566 ? OW21 Ca O3 129.6(7) . 4_566 ? OW22 Ca O3 149.2(8) . 4_566 ? OH17 Ca O3 68.3(6) 4_566 4_566 ? O2 Ca O3 100.2(6) 4_566 4_566 ? OW23 Ca O3 75.8(6) . 4_566 ? O5 Ca P2 17.8(5) . . ? OW21 Ca P2 157.3(6) . . ? OW22 Ca P2 85.3(5) . . ? OH17 Ca P2 120.3(5) 4_566 . ? O2 Ca P2 76.2(5) 4_566 . ? OW23 Ca P2 107.4(5) . . ? O3 Ca P2 72.9(4) 4_566 . ? O5 Ca Fe1 114.2(5) . 4_566 ? OW21 Ca Fe1 89.6(5) . 4_566 ? OW22 Ca Fe1 124.3(6) . 4_566 ? OH17 Ca Fe1 34.0(4) 4_566 4_566 ? O2 Ca Fe1 34.5(5) 4_566 4_566 ? OW23 Ca Fe1 138.7(5) . 4_566 ? O3 Ca Fe1 81.0(5) 4_566 4_566 ? P2 Ca Fe1 97.5(2) . 4_566 ? O5 Ca Fe2 110.8(5) . 4_566 ? OW21 Ca Fe2 105.1(5) . 4_566 ? OW22 Ca Fe2 177.0(6) . 4_566 ? OH17 Ca Fe2 34.5(4) 4_566 4_566 ? O2 Ca Fe2 82.5(5) 4_566 4_566 ? OW23 Ca Fe2 91.2(5) . 4_566 ? O3 Ca Fe2 33.8(4) 4_566 4_566 ? P2 Ca Fe2 96.3(2) . 4_566 ? Fe1 Ca Fe2 53.01(14) 4_566 4_566 ? P1 O1 Mn 129.5(11) . . ? P1 O1 OW22 115.7(11) . . ? Mn O1 OW22 98.8(8) . . ? P1 O2 Fe1 127.5(12) 4_565 . ? P1 O2 Ca 128.7(11) 4_565 4_565 ? Fe1 O2 Ca 103.0(8) . 4_565 ? P1 O3 Fe2 129.7(11) 4_665 . ? P1 O3 Ca 125.6(10) 4_665 4_565 ? Fe2 O3 Ca 101.8(8) . 4_565 ? P1 O4 Zn2 123.5(11) . 1_455 ? P1 O4 Zn1 125.0(11) . . ? Zn2 O4 Zn1 109.8(9) 1_455 . ? P2 O5 Ca 133.6(12) . . ? P2 O6 Fe2 131.6(11) . . ? P2 O6 Mn 127.5(11) . 1_655 ? Fe2 O6 Mn 98.5(7) . 1_655 ? P2 O7 Zn1 125.1(11) . . ? P2 O7 Zn2 123.0(12) . . ? Zn1 O7 Zn2 109.5(9) . . ? P2 O8 Fe1 129.6(11) . . ? P2 O8 Mn 127.0(11) . . ? Fe1 O8 Mn 101.5(8) . . ? P3 O9 Zn2 126.3(12) 1_655 . ? P3 O9 OW24 102.5(8) 1_655 . ? Zn2 O9 OW24 48.0(5) . . ? P3 O10 OW25 60.6(9) . . ? P3 O10 OW23 29.0(8) . . ? OW25 O10 OW23 68.9(5) . . ? P3 O10 OW21 12.6(8) . . ? OW25 O10 OW21 60.7(5) . . ? OW23 O10 OW21 16.88(15) . . ? P3 O10 OW26 34.4(8) . . ? OW25 O10 OW26 94.9(5) . . ? OW23 O10 OW26 38.39(19) . . ? OW21 O10 OW26 36.29(18) . . ? P3 O11 Fe1 132.8(11) . . ? P3 O11 Fe2 126.9(11) . 1_455 ? Fe1 O11 Fe2 98.8(8) . 1_455 ? P3 O12 Zn1 124.1(12) . . ? P3 O12 Mg 124.4(12) . . ? Zn1 O12 Mg 89.9(9) . . ? P4 O13 Zn1 128.6(13) . . ? P4 O13 Mg 128.8(13) . . ? Zn1 O13 Mg 88.3(10) . . ? P4 O14 OW21 46.0(7) . . ? P4 O14 OW20 12.0(7) . . ? OW21 O14 OW20 40.0(2) . . ? P4 O14 OW19 14.2(7) . . ? OW21 O14 OW19 38.7(2) . . ? OW20 O14 OW19 21.07(17) . . ? P4 O15 Fe2 128.2(12) . 4_566 ? P4 O15 Fe1 131.9(13) . 4_566 ? Fe2 O15 Fe1 97.8(9) 4_566 4_566 ? P4 O16 Zn2 119.2(11) . . ? P4 O16 OW25 43.5(8) . . ? Zn2 O16 OW25 106.4(9) . . ? P4 O16 OH18 81.5(8) . . ? Zn2 O16 OH18 41.0(6) . . ? OW25 O16 OH18 67.6(5) . . ? P4 O16 OW26 82.2(7) . . ? Zn2 O16 OW26 47.6(6) . . ? OW25 O16 OW26 100.5(5) . . ? OH18 O16 OW26 47.5(2) . . ? Fe1 OH17 Fe2 100.7(7) . . ? Fe1 OH17 Ca 104.0(7) . 4_565 ? Fe2 OH17 Ca 103.4(8) . 4_565 ? Fe1 OH17 OW21 67.3(5) . . ? Fe2 OH17 OW21 75.8(5) . . ? Ca OH17 OW21 170.6(5) 4_565 . ? Fe2 OH18 Fe1 101.3(8) 1_455 . ? Fe2 OH18 Mn 102.5(8) 1_455 . ? Fe1 OH18 Mn 101.0(7) . . ? Fe2 OH18 O16 95.8(5) 1_455 . ? Fe1 OH18 O16 40.3(4) . . ? Mn OH18 O16 63.1(5) . . ? Mn OW19 OW23 105.1(6) . . ? Mn OW19 O14 52.1(5) . . ? OW23 OW19 O14 56.2(3) . . ? Mn OW20 OW22 129.5(8) 1_655 . ? Mn OW20 O14 64.9(5) 1_655 . ? OW22 OW20 O14 67.2(4) . . ? Ca OW21 O14 44.9(4) . . ? Ca OW21 OH17 14.4(4) . . ? O14 OW21 OH17 51.5(2) . . ? Ca OW21 O10 30.8(5) . . ? O14 OW21 O10 44.25(19) . . ? OH17 OW21 O10 21.28(18) . . ? Ca OW21 OW24 120.0(6) . . ? O14 OW21 OW24 164.9(3) . . ? OH17 OW21 OW24 114.2(2) . . ? O10 OW21 OW24 124.6(3) . . ? Ca OW22 O1 83.6(6) . . ? Ca OW22 OW20 82.2(7) . . ? O1 OW22 OW20 104.5(7) . . ? Ca OW23 OW19 53.8(4) . . ? Ca OW23 O10 33.8(4) . . ? OW19 OW23 O10 44.0(2) . . ? Zn OW24 Mg 0.0(14) 1_565 1_565 ? Zn OW24 Zn 100.2(11) 1_565 3_666 ? Mg OW24 Zn 100.2(11) 1_565 3_666 ? Zn OW24 Mg 100.2(11) 1_565 3_666 ? Mg OW24 Mg 100.2(11) 1_565 3_666 ? Zn OW24 Mg 0.0(14) 3_666 3_666 ? Zn OW24 OW21 152.6(10) 1_565 . ? Mg OW24 OW21 152.6(10) 1_565 . ? Zn OW24 OW21 93.7(7) 3_666 . ? Mg OW24 OW21 93.7(7) 3_666 . ? Zn OW24 O9 144.8(10) 1_565 . ? Mg OW24 O9 144.8(10) 1_565 . ? Zn OW24 O9 74.2(6) 3_666 . ? Mg OW24 O9 74.2(6) 3_666 . ? OW21 OW24 O9 22.88(13) . . ? OW26 OW25 Mg 128(3) 3_566 . ? OW26 OW25 O10 81(2) 3_566 . ? Mg OW25 O10 53.4(11) . . ? OW26 OW25 O16 172(3) 3_566 . ? Mg OW25 O16 45.0(11) . . ? O10 OW25 O16 90.9(8) . . ? OW25 OW26 Mg 139(3) 3_566 1_565 ? OW25 OW26 Zn 139(3) 3_566 1_565 ? Mg OW26 Zn 0.0(11) 1_565 1_565 ? OW25 OW26 O16 82(2) 3_566 . ? Mg OW26 O16 109.9(12) 1_565 . ? Zn OW26 O16 109.9(12) 1_565 . ? OW25 OW26 O10 65(2) 3_566 . ? Mg OW26 O10 130.1(12) 1_565 . ? Zn OW26 O10 130.1(12) 1_565 . ? O16 OW26 O10 20.42(9) . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 17.20 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 0.873 _refine_diff_density_min -0.612 _refine_diff_density_rms 0.150