data_new _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H6 Al0.61 Ca0.31 Fe0.05 Mg0.01 Mn0.99 O8.67 P1.33 Zn0.03' _chemical_formula_weight 274.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 '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' 'Ca' 'Ca' 0.2262 0.3064 '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' 'Mn' 'Mn' 0.3368 0.7283 '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' 'Zn' 'Zn' 0.2839 1.4301 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' '-x, -y, -z' 'x-1/2, -y, z' _cell_length_a 15.020(5) _cell_length_b 6.9599(19) _cell_length_c 10.137(3) _cell_angle_alpha 90.00 _cell_angle_beta 111.740(4) _cell_angle_gamma 90.00 _cell_volume 984.3(5) _cell_formula_units_Z 6 _cell_measurement_temperature 296(2) _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 2.774 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 819 _exptl_absorpt_coefficient_mu 2.855 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _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 10207 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1104 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 10.24 _diffrn_reflns_theta_max 28.50 _reflns_number_total 10207 _reflns_number_gt 5702 _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^)+(0.0000P)^2^+3.8858P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10207 _refine_ls_number_parameters 180 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1321 _refine_ls_R_factor_gt 0.0679 _refine_ls_wR_factor_ref 0.1690 _refine_ls_wR_factor_gt 0.1382 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.034 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 0.2500 0.9757(3) 0.0000 0.0216(8) Uani 0.927(18) 2 d SP . . Zn Zn 0.2500 0.9757(3) 0.0000 0.0216(8) Uani 0.073(18) 2 d SP . . Mn1 Mn 0.2500 0.4788(2) 0.0000 0.0185(6) Uani 0.99(2) 2 d SP . . Mg1 Mg 0.2500 0.4788(2) 0.0000 0.0185(6) Uani 0.01(2) 2 d SP . . Mn2 Mn 0.5000 0.0000 0.5000 0.0156(6) Uani 0.965(16) 2 d SP . . Mg2 Mg 0.5000 0.0000 0.5000 0.0156(6) Uani 0.035(16) 2 d SP . . M2B Mn 0.2500 0.49571(14) 0.5000 0.0167(6) Uani 0.996(8) 2 d SP . . Al1 Al 0.0000 0.0000 0.0000 0.0125(11) Uani 0.872(19) 2 d SP . . Fe1 Fe 0.0000 0.0000 0.0000 0.0125(11) Uani 0.128(19) 2 d SP . . Al2 Al 0.0000 0.5000 0.0000 0.0135(12) Uani 0.97(2) 2 d SP . . Fe2 Fe 0.0000 0.5000 0.0000 0.0135(12) Uani 0.03(2) 2 d SP . . P1 P 0.17754(10) 0.25640(16) 0.18605(12) 0.0153(3) Uani 1 1 d . . . P2 P 0.07970(10) 0.74922(15) 0.80459(11) 0.0121(3) Uani 1 1 d . . . O1 O 0.2686(3) 0.2298(7) 0.1494(4) 0.0336(12) Uani 1 1 d . . . O2 O 0.2016(4) 0.2839(6) 0.3424(4) 0.0218(9) Uani 1 1 d . . . O3 O 0.1174(4) 0.0786(5) 0.1357(5) 0.0434(14) Uani 1 1 d . . . O4 O 0.1317(3) 0.4351(5) 0.0961(4) 0.0242(9) Uani 1 1 d . . . O5 O 0.1890(3) 0.7085(6) 0.8560(4) 0.0318(11) Uani 1 1 d . . . O6 O 0.0456(4) 0.7738(5) 0.6450(3) 0.0206(10) Uani 1 1 d . . . O7 O 0.0709(4) 0.9340(5) 0.8817(4) 0.0341(12) Uani 1 1 d . . . O8 O 0.0279(3) 0.5817(5) 0.8423(4) 0.0276(9) Uani 1 1 d . . . O9 O 0.0206(3) 0.7508(5) 0.0798(3) 0.0126(5) Uani 1 1 d U . . O10 O 0.2200(5) 0.7290(6) 0.3391(4) 0.0358(13) Uani 1 1 d . . . O11 O 0.4496(5) 0.2205(6) 0.3388(4) 0.0364(14) Uani 1 1 d . . . O12 O 0.6353(4) 0.9975(5) 0.4773(8) 0.0354(16) Uani 1 1 d . . . O13 O 0.3940(4) 0.5121(6) 0.5099(8) 0.0311(12) Uani 1 1 d . . . 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 Ca 0.0293(14) 0.0082(8) 0.0230(11) 0.000 0.0046(10) 0.000 Zn 0.0293(14) 0.0082(8) 0.0230(11) 0.000 0.0046(10) 0.000 Mn1 0.0300(11) 0.0111(7) 0.0149(8) 0.000 0.0088(7) 0.000 Mg1 0.0300(11) 0.0111(7) 0.0149(8) 0.000 0.0088(7) 0.000 Mn2 0.0158(11) 0.0122(7) 0.0177(7) -0.0068(4) 0.0049(10) 0.0007(4) Mg2 0.0158(11) 0.0122(7) 0.0177(7) -0.0068(4) 0.0049(10) 0.0007(4) M2B 0.0164(11) 0.0153(8) 0.0190(7) 0.000 0.0073(10) 0.000 Al1 0.0209(19) 0.0071(14) 0.0090(14) 0.0021(6) 0.0050(12) -0.0003(7) Fe1 0.0209(19) 0.0071(14) 0.0090(14) 0.0021(6) 0.0050(12) -0.0003(7) Al2 0.012(2) 0.0105(16) 0.0210(18) 0.0023(7) 0.0091(15) 0.0014(8) Fe2 0.012(2) 0.0105(16) 0.0210(18) 0.0023(7) 0.0091(15) 0.0014(8) P1 0.0151(8) 0.0116(6) 0.0165(6) -0.0018(4) 0.0029(5) 0.0014(5) P2 0.0178(8) 0.0073(6) 0.0124(6) 0.0014(4) 0.0070(5) 0.0029(5) O1 0.027(3) 0.047(2) 0.031(2) 0.009(2) 0.0158(18) 0.016(2) O2 0.025(2) 0.0218(17) 0.0199(18) -0.0084(15) 0.0092(16) -0.0032(18) O3 0.053(3) 0.0077(16) 0.041(3) 0.0004(16) -0.016(2) -0.0060(18) O4 0.025(2) 0.0142(16) 0.0281(19) 0.0043(14) 0.0036(16) 0.0018(16) O5 0.025(3) 0.038(2) 0.027(2) 0.0060(18) 0.0037(17) 0.0069(19) O6 0.027(3) 0.0210(17) 0.0102(15) 0.0008(13) 0.0021(16) -0.0012(19) O7 0.067(4) 0.0085(16) 0.040(2) 0.0002(15) 0.036(2) -0.0001(19) O8 0.051(3) 0.0106(16) 0.028(2) -0.0032(14) 0.0226(19) -0.0023(16) O9 0.0141(9) 0.0062(8) 0.0153(9) -0.0003(8) 0.0031(8) -0.0001(7) O10 0.048(3) 0.024(2) 0.029(2) 0.0017(18) 0.006(2) 0.005(3) O11 0.039(3) 0.024(2) 0.025(2) -0.0019(17) -0.013(2) -0.006(2) O12 0.023(3) 0.030(2) 0.059(4) -0.0117(19) 0.022(3) -0.0056(18) O13 0.023(3) 0.029(2) 0.042(3) 0.0050(18) 0.013(3) 0.0015(17) _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 Ca O1 2.277(5) 1_565 ? Ca O1 2.277(5) 2_565 ? Ca O5 2.332(5) 1_554 ? Ca O5 2.332(5) 2_556 ? Ca O7 2.524(5) 1_554 ? Ca O7 2.524(5) 2_556 ? Ca O3 2.899(6) 1_565 ? Ca O3 2.899(6) 2_565 ? Ca P2 3.0327(17) 1_554 ? Ca P2 3.0327(17) 2_556 ? Ca P1 3.1749(17) 1_565 ? Ca P1 3.1749(17) 2_565 ? Mn1 O5 2.130(4) 2_556 ? Mn1 O5 2.130(4) 1_554 ? Mn1 O1 2.250(4) 2 ? Mn1 O1 2.250(4) . ? Mn1 O4 2.342(4) 2 ? Mn1 O4 2.342(4) . ? Mn1 P1 2.9425(16) . ? Mn1 P1 2.9425(16) 2 ? Mn1 Zn 3.502(3) 1_545 ? Mn1 Ca 3.502(3) 1_545 ? Mn2 O6 2.089(4) 2_546 ? Mn2 O6 2.089(4) 4_665 ? Mn2 O12 2.129(6) 3_666 ? Mn2 O12 2.129(6) 1_545 ? Mn2 O11 2.164(4) . ? Mn2 O11 2.164(4) 3_656 ? M2B O2 2.096(4) . ? M2B O2 2.096(4) 2_556 ? M2B O13 2.131(5) . ? M2B O13 2.131(5) 2_556 ? M2B O10 2.226(4) 2_556 ? M2B O10 2.226(4) . ? Al1 O3 1.871(4) . ? Al1 O3 1.871(4) 3 ? Al1 O9 1.890(3) 1_545 ? Al1 O9 1.890(3) 3_565 ? Al1 O7 1.931(4) 1_544 ? Al1 O7 1.931(4) 3_566 ? Al2 O8 1.884(4) 3_566 ? Al2 O8 1.884(4) 1_554 ? Al2 O9 1.900(3) . ? Al2 O9 1.900(3) 3_565 ? Al2 O4 1.907(4) . ? Al2 O4 1.907(4) 3_565 ? P1 O2 1.501(4) . ? P1 O3 1.506(4) . ? P1 O4 1.545(4) . ? P1 O1 1.556(5) . ? P1 Zn 3.1749(17) 1_545 ? P1 Ca 3.1749(17) 1_545 ? P2 O6 1.515(4) . ? P2 O8 1.527(4) . ? P2 O7 1.536(4) . ? P2 O5 1.553(5) . ? P2 Zn 3.0327(17) 1_556 ? P2 Ca 3.0327(17) 1_556 ? O1 Zn 2.277(5) 1_545 ? O1 Ca 2.277(5) 1_545 ? O3 Zn 2.899(6) 1_545 ? O3 Ca 2.899(6) 1_545 ? O5 Mg1 2.130(4) 1_556 ? O5 Mn1 2.130(4) 1_556 ? O5 Ca 2.332(5) 1_556 ? O5 Zn 2.332(5) 1_556 ? O6 Mg2 2.089(4) 2_566 ? O6 Mn2 2.089(4) 2_566 ? O7 Fe1 1.931(4) 1_566 ? O7 Al1 1.931(4) 1_566 ? O7 Ca 2.524(5) 1_556 ? O7 Zn 2.524(5) 1_556 ? O8 Fe2 1.884(4) 1_556 ? O8 Al2 1.884(4) 1_556 ? O9 Fe1 1.890(3) 1_565 ? O9 Al1 1.890(3) 1_565 ? O12 Mg2 2.129(6) 1_565 ? O12 Mn2 2.129(6) 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 Ca O1 78.1(2) 1_565 2_565 ? O1 Ca O5 163.47(13) 1_565 1_554 ? O1 Ca O5 106.25(14) 2_565 1_554 ? O1 Ca O5 106.25(14) 1_565 2_556 ? O1 Ca O5 163.47(13) 2_565 2_556 ? O5 Ca O5 74.2(2) 1_554 2_556 ? O1 Ca O7 104.60(15) 1_565 1_554 ? O1 Ca O7 85.79(14) 2_565 1_554 ? O5 Ca O7 60.54(14) 1_554 1_554 ? O5 Ca O7 107.95(14) 2_556 1_554 ? O1 Ca O7 85.79(14) 1_565 2_556 ? O1 Ca O7 104.60(15) 2_565 2_556 ? O5 Ca O7 107.95(14) 1_554 2_556 ? O5 Ca O7 60.54(14) 2_556 2_556 ? O7 Ca O7 166.79(19) 1_554 2_556 ? O1 Ca O3 55.19(13) 1_565 1_565 ? O1 Ca O3 100.77(14) 2_565 1_565 ? O5 Ca O3 108.33(13) 1_554 1_565 ? O5 Ca O3 94.57(13) 2_556 1_565 ? O7 Ca O3 56.98(12) 1_554 1_565 ? O7 Ca O3 127.00(12) 2_556 1_565 ? O1 Ca O3 100.77(14) 1_565 2_565 ? O1 Ca O3 55.19(13) 2_565 2_565 ? O5 Ca O3 94.57(13) 1_554 2_565 ? O5 Ca O3 108.33(13) 2_556 2_565 ? O7 Ca O3 127.00(12) 1_554 2_565 ? O7 Ca O3 56.98(12) 2_556 2_565 ? O3 Ca O3 151.38(16) 1_565 2_565 ? O1 Ca P2 134.76(12) 1_565 1_554 ? O1 Ca P2 95.91(11) 2_565 1_554 ? O5 Ca P2 30.22(11) 1_554 1_554 ? O5 Ca P2 92.02(12) 2_556 1_554 ? O7 Ca P2 30.36(9) 1_554 1_554 ? O7 Ca P2 138.01(11) 2_556 1_554 ? O3 Ca P2 82.92(8) 1_565 1_554 ? O3 Ca P2 112.34(9) 2_565 1_554 ? O1 Ca P2 95.91(11) 1_565 2_556 ? O1 Ca P2 134.76(12) 2_565 2_556 ? O5 Ca P2 92.02(12) 1_554 2_556 ? O5 Ca P2 30.22(11) 2_556 2_556 ? O7 Ca P2 138.01(11) 1_554 2_556 ? O7 Ca P2 30.36(9) 2_556 2_556 ? O3 Ca P2 112.34(9) 1_565 2_556 ? O3 Ca P2 82.92(8) 2_565 2_556 ? P2 Ca P2 117.38(8) 1_554 2_556 ? O1 Ca P1 27.34(11) 1_565 1_565 ? O1 Ca P1 86.13(12) 2_565 1_565 ? O5 Ca P1 136.14(11) 1_554 1_565 ? O5 Ca P1 105.10(11) 2_556 1_565 ? O7 Ca P1 79.25(9) 1_554 1_565 ? O7 Ca P1 109.15(9) 2_556 1_565 ? O3 Ca P1 28.24(8) 1_565 1_565 ? O3 Ca P1 125.22(10) 2_565 1_565 ? P2 Ca P1 108.42(4) 1_554 1_565 ? P2 Ca P1 108.88(3) 2_556 1_565 ? O1 Ca P1 86.13(12) 1_565 2_565 ? O1 Ca P1 27.34(11) 2_565 2_565 ? O5 Ca P1 105.10(11) 1_554 2_565 ? O5 Ca P1 136.14(11) 2_556 2_565 ? O7 Ca P1 109.15(9) 1_554 2_565 ? O7 Ca P1 79.25(9) 2_556 2_565 ? O3 Ca P1 125.22(10) 1_565 2_565 ? O3 Ca P1 28.24(8) 2_565 2_565 ? P2 Ca P1 108.88(3) 1_554 2_565 ? P2 Ca P1 108.42(4) 2_556 2_565 ? P1 Ca P1 104.04(7) 1_565 2_565 ? O5 Mn1 O5 82.7(2) 2_556 1_554 ? O5 Mn1 O1 162.62(14) 2_556 2 ? O5 Mn1 O1 101.66(16) 1_554 2 ? O5 Mn1 O1 101.66(16) 2_556 . ? O5 Mn1 O1 162.62(14) 1_554 . ? O1 Mn1 O1 79.2(2) 2 . ? O5 Mn1 O4 100.52(15) 2_556 2 ? O5 Mn1 O4 90.70(15) 1_554 2 ? O1 Mn1 O4 62.89(15) 2 2 ? O1 Mn1 O4 104.82(15) . 2 ? O5 Mn1 O4 90.70(15) 2_556 . ? O5 Mn1 O4 100.52(15) 1_554 . ? O1 Mn1 O4 104.82(15) 2 . ? O1 Mn1 O4 62.89(15) . . ? O4 Mn1 O4 165.09(19) 2 . ? O5 Mn1 P1 97.06(12) 2_556 . ? O5 Mn1 P1 131.83(12) 1_554 . ? O1 Mn1 P1 92.46(12) 2 . ? O1 Mn1 P1 31.41(12) . . ? O4 Mn1 P1 135.76(11) 2 . ? O4 Mn1 P1 31.47(9) . . ? O5 Mn1 P1 131.83(12) 2_556 2 ? O5 Mn1 P1 97.06(12) 1_554 2 ? O1 Mn1 P1 31.41(12) 2 2 ? O1 Mn1 P1 92.46(12) . 2 ? O4 Mn1 P1 31.47(9) 2 2 ? O4 Mn1 P1 135.76(11) . 2 ? P1 Mn1 P1 116.52(7) . 2 ? O5 Mn1 Ca 41.35(12) 2_556 . ? O5 Mn1 Ca 41.35(12) 1_554 . ? O1 Mn1 Ca 140.38(12) 2 . ? O1 Mn1 Ca 140.38(12) . . ? O4 Mn1 Ca 97.46(10) 2 . ? O4 Mn1 Ca 97.46(10) . . ? P1 Mn1 Ca 121.74(3) . . ? P1 Mn1 Ca 121.74(3) 2 . ? O5 Mn1 Zn 138.65(12) 2_556 1_545 ? O5 Mn1 Zn 138.65(12) 1_554 1_545 ? O1 Mn1 Zn 39.62(12) 2 1_545 ? O1 Mn1 Zn 39.62(12) . 1_545 ? O4 Mn1 Zn 82.54(10) 2 1_545 ? O4 Mn1 Zn 82.54(10) . 1_545 ? P1 Mn1 Zn 58.26(3) . 1_545 ? P1 Mn1 Zn 58.26(3) 2 1_545 ? Ca Mn1 Zn 180.0 . 1_545 ? O5 Mn1 Ca 138.65(12) 2_556 1_545 ? O5 Mn1 Ca 138.65(12) 1_554 1_545 ? O1 Mn1 Ca 39.62(12) 2 1_545 ? O1 Mn1 Ca 39.62(12) . 1_545 ? O4 Mn1 Ca 82.54(10) 2 1_545 ? O4 Mn1 Ca 82.54(10) . 1_545 ? P1 Mn1 Ca 58.26(3) . 1_545 ? P1 Mn1 Ca 58.26(3) 2 1_545 ? Ca Mn1 Ca 180.0 . 1_545 ? Zn Mn1 Ca 0.0 1_545 1_545 ? O6 Mn2 O6 180.0 2_546 4_665 ? O6 Mn2 O12 90.3(2) 2_546 3_666 ? O6 Mn2 O12 89.7(2) 4_665 3_666 ? O6 Mn2 O12 89.7(2) 2_546 1_545 ? O6 Mn2 O12 90.3(2) 4_665 1_545 ? O12 Mn2 O12 180.000(1) 3_666 1_545 ? O6 Mn2 O11 94.09(15) 2_546 . ? O6 Mn2 O11 85.91(15) 4_665 . ? O12 Mn2 O11 89.7(2) 3_666 . ? O12 Mn2 O11 90.3(2) 1_545 . ? O6 Mn2 O11 85.91(15) 2_546 3_656 ? O6 Mn2 O11 94.09(15) 4_665 3_656 ? O12 Mn2 O11 90.3(2) 3_666 3_656 ? O12 Mn2 O11 89.7(2) 1_545 3_656 ? O11 Mn2 O11 180.000(1) . 3_656 ? O2 M2B O2 90.6(2) . 2_556 ? O2 M2B O13 97.6(2) . . ? O2 M2B O13 86.7(2) 2_556 . ? O2 M2B O13 86.7(2) . 2_556 ? O2 M2B O13 97.6(2) 2_556 2_556 ? O13 M2B O13 173.9(2) . 2_556 ? O2 M2B O10 172.04(19) . 2_556 ? O2 M2B O10 92.02(16) 2_556 2_556 ? O13 M2B O10 90.0(2) . 2_556 ? O13 M2B O10 85.5(2) 2_556 2_556 ? O2 M2B O10 92.02(16) . . ? O2 M2B O10 172.04(19) 2_556 . ? O13 M2B O10 85.5(2) . . ? O13 M2B O10 90.0(2) 2_556 . ? O10 M2B O10 86.3(2) 2_556 . ? O3 Al1 O3 180.0(2) . 3 ? O3 Al1 O9 89.63(16) . 1_545 ? O3 Al1 O9 90.37(16) 3 1_545 ? O3 Al1 O9 90.37(16) . 3_565 ? O3 Al1 O9 89.63(16) 3 3_565 ? O9 Al1 O9 180.0(3) 1_545 3_565 ? O3 Al1 O7 86.6(2) . 1_544 ? O3 Al1 O7 93.4(2) 3 1_544 ? O9 Al1 O7 90.39(16) 1_545 1_544 ? O9 Al1 O7 89.61(16) 3_565 1_544 ? O3 Al1 O7 93.4(2) . 3_566 ? O3 Al1 O7 86.6(2) 3 3_566 ? O9 Al1 O7 89.61(16) 1_545 3_566 ? O9 Al1 O7 90.39(16) 3_565 3_566 ? O7 Al1 O7 180.00(18) 1_544 3_566 ? O8 Al2 O8 180.0(2) 3_566 1_554 ? O8 Al2 O9 88.18(15) 3_566 . ? O8 Al2 O9 91.82(15) 1_554 . ? O8 Al2 O9 91.82(15) 3_566 3_565 ? O8 Al2 O9 88.18(15) 1_554 3_565 ? O9 Al2 O9 180.0 . 3_565 ? O8 Al2 O4 90.57(18) 3_566 . ? O8 Al2 O4 89.43(18) 1_554 . ? O9 Al2 O4 91.46(16) . . ? O9 Al2 O4 88.54(16) 3_565 . ? O8 Al2 O4 89.43(18) 3_566 3_565 ? O8 Al2 O4 90.57(18) 1_554 3_565 ? O9 Al2 O4 88.54(16) . 3_565 ? O9 Al2 O4 91.46(16) 3_565 3_565 ? O4 Al2 O4 180.00(14) . 3_565 ? O2 P1 O3 110.0(3) . . ? O2 P1 O4 113.6(2) . . ? O3 P1 O4 112.4(2) . . ? O2 P1 O1 112.2(3) . . ? O3 P1 O1 107.0(3) . . ? O4 P1 O1 101.2(2) . . ? O2 P1 Mn1 127.43(19) . . ? O3 P1 Mn1 122.2(2) . . ? O4 P1 Mn1 52.29(17) . . ? O1 P1 Mn1 48.93(17) . . ? O2 P1 Zn 134.75(19) . 1_545 ? O3 P1 Zn 65.6(2) . 1_545 ? O4 P1 Zn 108.72(17) . 1_545 ? O1 P1 Zn 42.23(18) . 1_545 ? Mn1 P1 Zn 69.72(5) . 1_545 ? O2 P1 Ca 134.75(19) . 1_545 ? O3 P1 Ca 65.6(2) . 1_545 ? O4 P1 Ca 108.72(17) . 1_545 ? O1 P1 Ca 42.23(18) . 1_545 ? Mn1 P1 Ca 69.72(5) . 1_545 ? Zn P1 Ca 0.00(5) 1_545 1_545 ? O6 P2 O8 110.6(2) . . ? O6 P2 O7 113.0(2) . . ? O8 P2 O7 111.4(2) . . ? O6 P2 O5 106.0(3) . . ? O8 P2 O5 110.5(2) . . ? O7 P2 O5 105.2(3) . . ? O6 P2 Zn 120.57(19) . 1_556 ? O8 P2 Zn 128.16(17) . 1_556 ? O7 P2 Zn 56.16(19) . 1_556 ? O5 P2 Zn 49.07(17) . 1_556 ? O6 P2 Ca 120.57(19) . 1_556 ? O8 P2 Ca 128.16(17) . 1_556 ? O7 P2 Ca 56.16(19) . 1_556 ? O5 P2 Ca 49.07(17) . 1_556 ? Zn P2 Ca 0.0 1_556 1_556 ? P1 O1 Mn1 99.7(2) . . ? P1 O1 Zn 110.4(2) . 1_545 ? Mn1 O1 Zn 101.33(16) . 1_545 ? P1 O1 Ca 110.4(2) . 1_545 ? Mn1 O1 Ca 101.33(16) . 1_545 ? Zn O1 Ca 0.00(6) 1_545 1_545 ? P1 O2 M2B 140.7(3) . . ? P1 O3 Al1 140.6(3) . . ? P1 O3 Zn 86.1(2) . 1_545 ? Al1 O3 Zn 101.8(2) . 1_545 ? P1 O3 Ca 86.1(2) . 1_545 ? Al1 O3 Ca 101.8(2) . 1_545 ? Zn O3 Ca 0.00(7) 1_545 1_545 ? P1 O4 Al2 130.0(2) . . ? P1 O4 Mn1 96.2(2) . . ? Al2 O4 Mn1 124.06(18) . . ? P2 O5 Mg1 120.0(2) . 1_556 ? P2 O5 Mn1 120.0(2) . 1_556 ? Mg1 O5 Mn1 0.00(5) 1_556 1_556 ? P2 O5 Ca 100.7(2) . 1_556 ? Mg1 O5 Ca 101.53(17) 1_556 1_556 ? Mn1 O5 Ca 101.53(17) 1_556 1_556 ? P2 O5 Zn 100.7(2) . 1_556 ? Mg1 O5 Zn 101.53(17) 1_556 1_556 ? Mn1 O5 Zn 101.53(17) 1_556 1_556 ? Ca O5 Zn 0.0 1_556 1_556 ? P2 O6 Mg2 136.9(2) . 2_566 ? P2 O6 Mn2 136.9(2) . 2_566 ? Mg2 O6 Mn2 0.0 2_566 2_566 ? P2 O7 Fe1 133.4(3) . 1_566 ? P2 O7 Al1 133.4(3) . 1_566 ? Fe1 O7 Al1 0.0 1_566 1_566 ? P2 O7 Ca 93.5(2) . 1_556 ? Fe1 O7 Ca 114.42(19) 1_566 1_556 ? Al1 O7 Ca 114.42(19) 1_566 1_556 ? P2 O7 Zn 93.5(2) . 1_556 ? Fe1 O7 Zn 114.42(19) 1_566 1_556 ? Al1 O7 Zn 114.42(19) 1_566 1_556 ? Ca O7 Zn 0.00(8) 1_556 1_556 ? P2 O8 Fe2 137.5(2) . 1_556 ? P2 O8 Al2 137.5(2) . 1_556 ? Fe2 O8 Al2 0.0 1_556 1_556 ? Fe1 O9 Al1 0.0 1_565 1_565 ? Fe1 O9 Al2 133.29(14) 1_565 . ? Al1 O9 Al2 133.29(14) 1_565 . ? Mg2 O12 Mn2 0.0 1_565 1_565 ? _diffrn_measured_fraction_theta_max 0.948 _diffrn_reflns_theta_full 28.50 _diffrn_measured_fraction_theta_full 0.948 _refine_diff_density_max 1.382 _refine_diff_density_min -1.151 _refine_diff_density_rms 0.194