data_mon21c _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H2.50 Be2 Ca Fe Na0.25 O17 Si5' _chemical_formula_weight 534.67 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' 'Be' 'Be' 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' 'H' 'H' 0.0000 0.0000 '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' _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 8.7500(17) _cell_length_b 4.9160(10) _cell_length_c 31.431(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.16(3) _cell_angle_gamma 90.00 _cell_volume 1352.0(5) _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 ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.627 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1061 _exptl_absorpt_coefficient_mu 2.048 _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(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 15714 _diffrn_reflns_av_R_equivalents 0.0213 _diffrn_reflns_av_sigmaI/netI 0.0170 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 30.07 _reflns_number_total 3956 _reflns_number_gt 3877 _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^)+(0.0000P)^2^+10.4625P] 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 3956 _refine_ls_number_parameters 277 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.1072 _refine_ls_wR_factor_gt 0.1068 _refine_ls_goodness_of_fit_ref 1.249 _refine_ls_restrained_S_all 1.247 _refine_ls_shift/su_max 0.007 _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 Fe1 Fe 0.5000 0.5000 0.0000 0.0116(4) Uani 0.926(7) 2 d SP . . Fe2 Fe 1.0000 0.5000 0.0000 0.0110(4) Uani 0.902(7) 2 d SP . . Ca1 Ca 0.7494(2) 0.4996(2) -0.08735(2) 0.01511(19) Uani 1 1 d . . . Ca2 Ca 0.789(7) 0.405(18) 0.8021(18) 0.063(10) Uani 0.05 1 d PU . . Ca22 Ca 0.733(3) 0.490(7) 0.7996(7) 0.063(10) Uani 0.111(7) 1 d PU . . Si1 Si 0.7502(2) 0.0004(3) -0.00143(3) 0.0081(3) Uani 0.949(8) 1 d P . . Be1 Be 0.7502(2) 0.0004(3) -0.00143(3) 0.0081(3) Uani 0.051(8) 1 d P . . Si2 Si 0.4147(2) 0.5925(3) -0.23246(5) 0.0107(5) Uani 0.921(11) 1 d P . . Be2 Be 0.4147(2) 0.5925(3) -0.23246(5) 0.0107(5) Uani 0.079(11) 1 d P . . Si22 Si 0.0833(2) 0.3662(3) -0.23209(6) 0.0122(5) Uani 0.936(11) 1 d P . . Be22 Be 0.0833(2) 0.3662(3) -0.23209(6) 0.0122(5) Uani 0.064(11) 1 d P . . Si3 Si 0.1403(2) 0.2353(3) -0.13452(5) 0.0099(4) Uani 0.958(11) 1 d P . . Be3 Be 0.1403(2) 0.2353(3) -0.13452(5) 0.0099(4) Uani 0.042(11) 1 d P . . Si33 Si 0.3554(2) 0.7230(3) -0.13537(5) 0.0104(4) Uani 0.947(11) 1 d P . . Be33 Be 0.3554(2) 0.7230(3) -0.13537(5) 0.0104(4) Uani 0.053(11) 1 d P . . Be4 Be 0.5008(10) 0.0698(14) 0.0573(2) 0.0133(13) Uani 1 1 d . . . Be44 Be 1.0008(8) 0.9209(14) 0.0570(2) 0.0104(12) Uani 1 1 d . . . O1 O 0.6521(5) -0.2035(8) -0.03284(12) 0.0115(7) Uani 1 1 d . . . O2 O 0.8460(5) 0.2062(8) -0.03221(13) 0.0140(8) Uani 1 1 d . . . O3 O 0.8607(5) -0.1869(8) 0.02756(12) 0.0119(7) Uani 1 1 d . . . O4 O 0.6400(5) 0.1887(8) 0.02806(13) 0.0146(8) Uani 1 1 d . . . O5 O 0.2493(8) 0.4785(12) -0.24800(11) 0.0284(8) Uani 1 1 d . . . O6 O 0.4554(6) 0.8514(10) -0.26274(18) 0.0305(12) Uani 1 1 d . . . O7 O 0.4162(7) 0.6813(14) -0.18252(16) 0.0348(13) Uani 1 1 d . . . O8 O 0.0500(6) 0.0833(11) -0.2574(2) 0.0373(14) Uani 1 1 d . . . O9 O 0.0793(6) 0.3201(13) -0.18140(16) 0.0312(12) Uani 1 1 d . . . O10 O 1.0030(5) 0.7779(8) 0.10344(13) 0.0152(8) Uani 1 1 d . . . O11 O 0.2174(5) 0.9422(13) -0.13688(19) 0.0478(16) Uani 1 1 d . . . O12 O 0.2723(6) 0.4445(10) -0.11892(13) 0.0308(12) Uani 1 1 d . . . O13 O 0.4949(6) 0.8030(9) -0.10545(13) 0.0188(9) Uani 1 1 d . . . OH14 O 0.4915(5) 0.7411(7) 0.05828(13) 0.0132(8) Uani 1 1 d D . . OH15 O 0.0189(6) 0.2546(8) 0.05817(14) 0.0176(9) Uani 1 1 d D . . OW16 O 0.8405(9) 0.7446(11) -0.14976(18) 0.0380(15) Uani 1 1 d D . . OW17 O 0.6569(6) 0.2228(10) -0.14550(16) 0.0257(10) Uani 1 1 d D . . H14 H 0.577(7) 0.67(2) 0.075(3) 0.050 Uiso 1 1 d D . . H15 H -0.060(8) 0.33(2) 0.076(3) 0.050 Uiso 1 1 d D . . H16A H 0.766(8) 0.837(16) -0.132(2) 0.050 Uiso 1 1 d D . . H16B H 0.856(10) 0.690(19) -0.1794(9) 0.050 Uiso 1 1 d D . . H17A H 0.564(6) 0.26(2) -0.162(2) 0.050 Uiso 1 1 d D . . H17B H 0.597(9) 0.062(11) -0.138(3) 0.050 Uiso 1 1 d 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 Fe1 0.0162(7) 0.0082(6) 0.0103(6) -0.0003(4) 0.0023(6) -0.0023(4) Fe2 0.0170(7) 0.0066(6) 0.0095(6) -0.0015(4) -0.0019(6) -0.0041(4) Ca1 0.0204(4) 0.0118(4) 0.0131(3) -0.0003(4) 0.0011(6) -0.0018(3) Ca2 0.06(2) 0.10(2) 0.032(6) -0.003(11) -0.025(11) -0.034(15) Ca22 0.06(2) 0.10(2) 0.032(6) -0.003(11) -0.025(11) -0.034(15) Si1 0.0094(5) 0.0073(5) 0.0077(5) 0.0001(5) 0.0009(8) -0.0035(4) Be1 0.0094(5) 0.0073(5) 0.0077(5) 0.0001(5) 0.0009(8) -0.0035(4) Si2 0.0114(8) 0.0117(7) 0.0091(8) -0.0011(5) 0.0043(6) -0.0030(5) Be2 0.0114(8) 0.0117(7) 0.0091(8) -0.0011(5) 0.0043(6) -0.0030(5) Si22 0.0169(8) 0.0088(7) 0.0108(8) 0.0018(5) -0.0018(7) -0.0012(5) Be22 0.0169(8) 0.0088(7) 0.0108(8) 0.0018(5) -0.0018(7) -0.0012(5) Si3 0.0083(7) 0.0116(7) 0.0099(7) -0.0007(5) -0.0010(6) 0.0027(5) Be3 0.0083(7) 0.0116(7) 0.0099(7) -0.0007(5) -0.0010(6) 0.0027(5) Si33 0.0155(8) 0.0091(7) 0.0067(7) -0.0014(5) -0.0005(6) -0.0008(5) Be33 0.0155(8) 0.0091(7) 0.0067(7) -0.0014(5) -0.0005(6) -0.0008(5) Be4 0.022(4) 0.008(3) 0.010(3) -0.004(2) 0.000(3) -0.009(3) Be44 0.006(3) 0.011(3) 0.014(3) 0.001(2) -0.002(3) 0.004(2) O1 0.0078(17) 0.0153(17) 0.0115(17) -0.0028(14) -0.0038(15) 0.0021(15) O2 0.019(2) 0.0104(16) 0.0125(18) 0.0037(14) -0.0024(17) -0.0030(16) O3 0.0083(17) 0.0164(17) 0.0110(17) 0.0032(14) 0.0035(15) -0.0016(16) O4 0.020(2) 0.0091(16) 0.0147(19) -0.0015(14) 0.0078(18) -0.0019(17) O5 0.0302(18) 0.034(2) 0.0209(15) -0.006(2) -0.004(3) -0.0097(19) O6 0.032(3) 0.022(2) 0.037(3) 0.006(2) -0.001(2) -0.0082(19) O7 0.032(3) 0.061(4) 0.012(2) -0.011(2) 0.002(2) -0.006(3) O8 0.026(3) 0.030(3) 0.056(4) -0.016(2) -0.009(2) -0.012(2) O9 0.021(2) 0.056(3) 0.016(2) 0.013(2) -0.002(2) -0.012(3) O10 0.0119(18) 0.0211(19) 0.0126(17) 0.0070(15) 0.0022(16) -0.0015(17) O11 0.023(3) 0.054(4) 0.066(3) -0.019(3) -0.010(2) 0.022(2) O12 0.028(3) 0.036(3) 0.0286(19) 0.0108(19) -0.0105(19) -0.015(2) O13 0.026(2) 0.0223(19) 0.0078(17) -0.0030(15) 0.0030(17) -0.0096(19) OH14 0.0145(19) 0.0096(17) 0.016(2) 0.0026(13) -0.0006(17) -0.0022(15) OH15 0.021(2) 0.018(2) 0.015(2) -0.0039(14) 0.0070(18) -0.0027(16) OW16 0.063(4) 0.025(3) 0.027(3) 0.007(2) 0.010(3) -0.001(3) OW17 0.024(3) 0.031(2) 0.022(2) -0.0035(18) -0.0065(19) -0.004(2) _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 Fe1 O4 2.148(5) . ? Fe1 O4 2.148(5) 3_665 ? Fe1 OH14 2.183(4) . ? Fe1 OH14 2.183(4) 3_665 ? Fe1 O1 2.229(4) 3_655 ? Fe1 O1 2.229(4) 1_565 ? Fe1 Be4 2.777(7) 3_665 ? Fe1 Be4 2.777(7) . ? Fe1 Ca1 3.5119(16) 3_665 ? Fe1 Ca1 3.5120(16) . ? Fe2 O3 2.147(4) 3_755 ? Fe2 O3 2.147(4) 1_565 ? Fe2 OH15 2.196(4) 3_665 ? Fe2 OH15 2.196(4) 1_655 ? Fe2 O2 2.218(4) . ? Fe2 O2 2.218(4) 3_765 ? Fe2 Be44 2.737(7) 3_765 ? Fe2 Be44 2.737(7) . ? Fe2 Ca1 3.5088(16) 3_765 ? Fe2 Ca1 3.5089(16) . ? Ca1 O2 2.406(4) . ? Ca1 O1 2.408(4) 1_565 ? Ca1 OW17 2.416(5) . ? Ca1 OW16 2.438(6) . ? Ca1 OH15 2.530(5) 3_665 ? Ca1 OH14 2.586(5) 3_665 ? Ca1 O10 2.611(5) 3_765 ? Ca1 O13 2.739(6) . ? Ca1 Be44 3.154(7) 3_765 ? Ca1 Be4 3.190(9) 3_665 ? Ca1 H16A 2.17(9) . ? Ca2 Ca22 0.66(8) . ? Ca2 O8 2.18(7) 2_655 ? Ca2 OW17 2.21(7) 1_556 ? Ca2 OW16 2.30(7) 1_556 ? Ca2 O6 2.48(5) 2_645 ? Ca2 O9 2.62(6) 1_656 ? Ca2 O5 2.72(8) 2_645 ? Ca2 Si22 2.80(7) 1_656 ? Ca2 Be22 2.80(7) 1_656 ? Ca2 Si2 3.21(6) 2_645 ? Ca2 Be2 3.21(6) 2_645 ? Ca2 Si22 3.35(7) 2_655 ? Ca22 O6 2.12(2) 2_645 ? Ca22 OW16 2.23(3) 1_556 ? Ca22 OW17 2.27(3) 1_556 ? Ca22 O8 2.37(3) 2_655 ? Ca22 O5 2.90(3) 2_655 ? Ca22 O7 2.98(3) 1_556 ? Ca22 Si2 3.00(3) 1_556 ? Ca22 Be2 3.00(3) 1_556 ? Ca22 O5 3.00(3) 2_645 ? Ca22 Si2 3.15(3) 2_645 ? Ca22 Be2 3.15(3) 2_645 ? Si1 O3 1.615(5) . ? Si1 O4 1.628(5) . ? Si1 O2 1.633(4) . ? Si1 O1 1.647(4) . ? Si2 O5 1.626(7) . ? Si2 O6 1.629(5) . ? Si2 O7 1.629(5) . ? Si2 O6 1.650(5) 2_644 ? Si2 Ca22 3.00(3) 1_554 ? Si2 Ca22 3.15(3) 2_655 ? Si2 Ca2 3.21(6) 2_655 ? Si2 Ca2 3.57(6) 1_554 ? Si22 O9 1.610(5) . ? Si22 O8 1.615(5) 2_554 ? Si22 O8 1.628(5) . ? Si22 O5 1.633(7) . ? Si22 Ca2 2.80(7) 1_454 ? Si22 Ca22 3.24(3) 2_645 ? Si22 Ca22 3.29(3) 1_454 ? Si22 Ca2 3.35(7) 2_645 ? Si22 Ca2 3.62(8) 2_655 ? Si3 O10 1.593(5) 3_665 ? Si3 O11 1.593(6) 1_545 ? Si3 O9 1.620(5) . ? Si3 O12 1.621(5) . ? Si33 O13 1.588(5) . ? Si33 O7 1.589(5) . ? Si33 O11 1.619(5) . ? Si33 O12 1.635(5) . ? Be4 OH14 1.618(8) 1_545 ? Be4 O4 1.636(9) . ? Be4 O13 1.638(8) 3_665 ? Be4 O1 1.675(10) 3_655 ? Be4 Ca1 3.190(9) 3_665 ? Be44 O10 1.620(8) . ? Be44 O3 1.623(8) 1_565 ? Be44 OH15 1.649(8) 1_665 ? Be44 O2 1.673(9) 3_765 ? Be44 Ca1 3.154(7) 3_765 ? O1 Be4 1.675(10) 3_655 ? O1 Fe1 2.229(4) 1_545 ? O1 Ca1 2.408(4) 1_545 ? O2 Be44 1.673(9) 3_765 ? O3 Be44 1.623(8) 1_545 ? O3 Fe2 2.147(4) 1_545 ? O5 Ca2 2.72(8) 2_655 ? O5 Ca22 2.90(3) 2_645 ? O5 Ca22 3.00(3) 2_655 ? O6 Be2 1.650(5) 2_654 ? O6 Si2 1.650(5) 2_654 ? O6 Ca22 2.12(2) 2_655 ? O6 Ca2 2.48(5) 2_655 ? O7 Ca22 2.98(3) 1_554 ? O8 Be22 1.615(5) 2_544 ? O8 Si22 1.615(5) 2_544 ? O8 Ca2 2.17(7) 2_645 ? O8 Ca22 2.37(3) 2_645 ? O9 Ca2 2.62(6) 1_454 ? O10 Be3 1.593(5) 3_665 ? O10 Si3 1.593(5) 3_665 ? O10 Ca1 2.611(5) 3_765 ? O11 Be3 1.593(6) 1_565 ? O11 Si3 1.593(6) 1_565 ? O13 Be4 1.638(8) 3_665 ? OH14 Be4 1.618(8) 1_565 ? OH14 Ca1 2.586(5) 3_665 ? OH14 H14 0.980(2) . ? OH15 Be44 1.649(8) 1_445 ? OH15 Fe2 2.196(4) 1_455 ? OH15 Ca1 2.530(5) 3_665 ? OH15 H15 0.980(2) . ? OW16 Ca22 2.23(3) 1_554 ? OW16 Ca2 2.30(7) 1_554 ? OW16 H16A 0.980(2) . ? OW16 H16B 0.980(2) . ? OW17 Ca2 2.21(7) 1_554 ? OW17 Ca22 2.27(3) 1_554 ? OW17 H17A 0.980(2) . ? OW17 H17B 0.980(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 O4 Fe1 O4 180.0(2) . 3_665 ? O4 Fe1 OH14 93.62(15) . . ? O4 Fe1 OH14 86.39(15) 3_665 . ? O4 Fe1 OH14 86.38(15) . 3_665 ? O4 Fe1 OH14 93.61(15) 3_665 3_665 ? OH14 Fe1 OH14 180.0 . 3_665 ? O4 Fe1 O1 71.60(15) . 3_655 ? O4 Fe1 O1 108.40(15) 3_665 3_655 ? OH14 Fe1 O1 86.82(15) . 3_655 ? OH14 Fe1 O1 93.18(15) 3_665 3_655 ? O4 Fe1 O1 108.40(15) . 1_565 ? O4 Fe1 O1 71.60(15) 3_665 1_565 ? OH14 Fe1 O1 93.18(15) . 1_565 ? OH14 Fe1 O1 86.82(15) 3_665 1_565 ? O1 Fe1 O1 180.0(2) 3_655 1_565 ? O4 Fe1 Be4 144.0(2) . 3_665 ? O4 Fe1 Be4 36.0(2) 3_665 3_665 ? OH14 Fe1 Be4 97.50(17) . 3_665 ? OH14 Fe1 Be4 82.50(17) 3_665 3_665 ? O1 Fe1 Be4 142.9(2) 3_655 3_665 ? O1 Fe1 Be4 37.1(2) 1_565 3_665 ? O4 Fe1 Be4 36.0(2) . . ? O4 Fe1 Be4 144.0(2) 3_665 . ? OH14 Fe1 Be4 82.50(17) . . ? OH14 Fe1 Be4 97.50(17) 3_665 . ? O1 Fe1 Be4 37.1(2) 3_655 . ? O1 Fe1 Be4 142.9(2) 1_565 . ? Be4 Fe1 Be4 180.0(2) 3_665 . ? O4 Fe1 Ca1 91.96(11) . 3_665 ? O4 Fe1 Ca1 88.04(11) 3_665 3_665 ? OH14 Fe1 Ca1 47.23(12) . 3_665 ? OH14 Fe1 Ca1 132.77(12) 3_665 3_665 ? O1 Fe1 Ca1 42.72(11) 3_655 3_665 ? O1 Fe1 Ca1 137.28(11) 1_565 3_665 ? Be4 Fe1 Ca1 120.39(17) 3_665 3_665 ? Be4 Fe1 Ca1 59.61(17) . 3_665 ? O4 Fe1 Ca1 88.04(11) . . ? O4 Fe1 Ca1 91.96(11) 3_665 . ? OH14 Fe1 Ca1 132.77(12) . . ? OH14 Fe1 Ca1 47.23(12) 3_665 . ? O1 Fe1 Ca1 137.28(11) 3_655 . ? O1 Fe1 Ca1 42.72(11) 1_565 . ? Be4 Fe1 Ca1 59.61(17) 3_665 . ? Be4 Fe1 Ca1 120.39(17) . . ? Ca1 Fe1 Ca1 180.0 3_665 . ? O3 Fe2 O3 180.0(3) 3_755 1_565 ? O3 Fe2 OH15 95.70(16) 3_755 3_665 ? O3 Fe2 OH15 84.30(16) 1_565 3_665 ? O3 Fe2 OH15 84.30(16) 3_755 1_655 ? O3 Fe2 OH15 95.70(16) 1_565 1_655 ? OH15 Fe2 OH15 180.0(2) 3_665 1_655 ? O3 Fe2 O2 72.17(15) 3_755 . ? O3 Fe2 O2 107.83(15) 1_565 . ? OH15 Fe2 O2 86.19(15) 3_665 . ? OH15 Fe2 O2 93.81(15) 1_655 . ? O3 Fe2 O2 107.83(15) 3_755 3_765 ? O3 Fe2 O2 72.17(15) 1_565 3_765 ? OH15 Fe2 O2 93.81(15) 3_665 3_765 ? OH15 Fe2 O2 86.19(15) 1_655 3_765 ? O2 Fe2 O2 180.0 . 3_765 ? O3 Fe2 Be44 36.34(19) 3_755 3_765 ? O3 Fe2 Be44 143.66(19) 1_565 3_765 ? OH15 Fe2 Be44 82.54(18) 3_665 3_765 ? OH15 Fe2 Be44 97.46(18) 1_655 3_765 ? O2 Fe2 Be44 37.7(2) . 3_765 ? O2 Fe2 Be44 142.3(2) 3_765 3_765 ? O3 Fe2 Be44 143.66(19) 3_755 . ? O3 Fe2 Be44 36.34(19) 1_565 . ? OH15 Fe2 Be44 97.46(18) 3_665 . ? OH15 Fe2 Be44 82.54(18) 1_655 . ? O2 Fe2 Be44 142.3(2) . . ? O2 Fe2 Be44 37.7(2) 3_765 . ? Be44 Fe2 Be44 179.998(1) 3_765 . ? O3 Fe2 Ca1 87.82(11) 3_755 3_765 ? O3 Fe2 Ca1 92.18(11) 1_565 3_765 ? OH15 Fe2 Ca1 134.14(12) 3_665 3_765 ? OH15 Fe2 Ca1 45.86(13) 1_655 3_765 ? O2 Fe2 Ca1 137.31(11) . 3_765 ? O2 Fe2 Ca1 42.69(11) 3_765 3_765 ? Be44 Fe2 Ca1 120.88(15) 3_765 3_765 ? Be44 Fe2 Ca1 59.12(15) . 3_765 ? O3 Fe2 Ca1 92.18(11) 3_755 . ? O3 Fe2 Ca1 87.82(11) 1_565 . ? OH15 Fe2 Ca1 45.86(12) 3_665 . ? OH15 Fe2 Ca1 134.14(13) 1_655 . ? O2 Fe2 Ca1 42.69(11) . . ? O2 Fe2 Ca1 137.31(11) 3_765 . ? Be44 Fe2 Ca1 59.12(15) 3_765 . ? Be44 Fe2 Ca1 120.88(15) . . ? Ca1 Fe2 Ca1 180.0 3_765 . ? O2 Ca1 O1 88.57(10) . 1_565 ? O2 Ca1 OW17 108.87(17) . . ? O1 Ca1 OW17 139.55(19) 1_565 . ? O2 Ca1 OW16 139.5(2) . . ? O1 Ca1 OW16 112.96(17) 1_565 . ? OW17 Ca1 OW16 77.25(16) . . ? O2 Ca1 OH15 75.26(15) . 3_665 ? O1 Ca1 OH15 74.77(15) 1_565 3_665 ? OW17 Ca1 OH15 144.05(18) . 3_665 ? OW16 Ca1 OH15 78.0(2) . 3_665 ? O2 Ca1 OH14 75.89(15) . 3_665 ? O1 Ca1 OH14 74.67(14) 1_565 3_665 ? OW17 Ca1 OH14 74.81(17) . 3_665 ? OW16 Ca1 OH14 141.2(2) . 3_665 ? OH15 Ca1 OH14 138.03(10) 3_665 3_665 ? O2 Ca1 O10 62.37(14) . 3_765 ? O1 Ca1 O10 138.57(15) 1_565 3_765 ? OW17 Ca1 O10 80.55(17) . 3_765 ? OW16 Ca1 O10 80.16(19) . 3_765 ? OH15 Ca1 O10 69.83(15) 3_665 3_765 ? OH14 Ca1 O10 120.46(13) 3_665 3_765 ? O2 Ca1 O13 139.45(15) . . ? O1 Ca1 O13 61.88(13) 1_565 . ? OW17 Ca1 O13 83.06(16) . . ? OW16 Ca1 O13 80.3(2) . . ? OH15 Ca1 O13 117.74(14) 3_665 . ? OH14 Ca1 O13 70.09(14) 3_665 . ? O10 Ca1 O13 156.79(9) 3_765 . ? O2 Ca1 Be44 31.53(17) . 3_765 ? O1 Ca1 Be44 115.36(16) 1_565 3_765 ? OW17 Ca1 Be44 95.17(19) . 3_765 ? OW16 Ca1 Be44 109.8(2) . 3_765 ? OH15 Ca1 Be44 69.48(17) 3_665 3_765 ? OH14 Ca1 Be44 99.10(17) 3_665 3_765 ? O10 Ca1 Be44 30.84(16) 3_765 3_765 ? O13 Ca1 Be44 169.15(17) . 3_765 ? O2 Ca1 Be4 115.11(17) . 3_665 ? O1 Ca1 Be4 30.99(16) 1_565 3_665 ? OW17 Ca1 Be4 111.7(2) . 3_665 ? OW16 Ca1 Be4 97.8(2) . 3_665 ? OH15 Ca1 Be4 97.21(17) 3_665 3_665 ? OH14 Ca1 Be4 68.80(16) 3_665 3_665 ? O10 Ca1 Be4 167.03(17) 3_765 3_665 ? O13 Ca1 Be4 30.90(16) . 3_665 ? Be44 Ca1 Be4 145.16(13) 3_765 3_665 ? O2 Ca1 Fe2 38.68(10) . . ? O1 Ca1 Fe2 70.39(10) 1_565 . ? OW17 Ca1 Fe2 143.08(14) . . ? OW16 Ca1 Fe2 115.11(18) . . ? OH15 Ca1 Fe2 38.53(10) 3_665 . ? OH14 Ca1 Fe2 103.41(10) 3_665 . ? O10 Ca1 Fe2 68.58(10) 3_765 . ? O13 Ca1 Fe2 131.92(9) . . ? Be44 Ca1 Fe2 48.15(13) 3_765 . ? Be4 Ca1 Fe2 101.28(13) 3_665 . ? O2 Ca1 Fe1 69.82(11) . . ? O1 Ca1 Fe1 38.89(10) 1_565 . ? OW17 Ca1 Fe1 112.58(14) . . ? OW16 Ca1 Fe1 146.51(16) . . ? OH15 Ca1 Fe1 102.44(10) 3_665 . ? OH14 Ca1 Fe1 38.30(9) 3_665 . ? O10 Ca1 Fe1 132.03(9) 3_765 . ? O13 Ca1 Fe1 69.84(9) . . ? Be44 Ca1 Fe1 101.28(13) 3_765 . ? Be4 Ca1 Fe1 48.67(13) 3_665 . ? Fe2 Ca1 Fe1 77.09(2) . . ? O2 Ca1 H16A 154(2) . . ? O1 Ca1 H16A 91.0(9) 1_565 . ? OW17 Ca1 H16A 88(2) . . ? OW16 Ca1 H16A 23.64(18) . . ? OH15 Ca1 H16A 79(2) 3_665 . ? OH14 Ca1 H16A 129.2(18) 3_665 . ? O10 Ca1 H16A 102.6(8) 3_765 . ? O13 Ca1 H16A 60.4(14) . . ? Be44 Ca1 H16A 130.3(13) 3_765 . ? Be4 Ca1 H16A 74.3(3) 3_665 . ? Fe2 Ca1 H16A 117(2) . . ? Fe1 Ca1 H16A 122.9(3) . . ? Ca22 Ca2 O8 99(9) . 2_655 ? Ca22 Ca2 OW17 87(8) . 1_556 ? O8 Ca2 OW17 171(2) 2_655 1_556 ? Ca22 Ca2 OW16 76(8) . 1_556 ? O8 Ca2 OW16 90(3) 2_655 1_556 ? OW17 Ca2 OW16 85(2) 1_556 1_556 ? Ca22 Ca2 O6 50(6) . 2_645 ? O8 Ca2 O6 106(2) 2_655 2_645 ? OW17 Ca2 O6 83(2) 1_556 2_645 ? OW16 Ca2 O6 125(4) 1_556 2_645 ? Ca22 Ca2 O9 149(10) . 1_656 ? O8 Ca2 O9 64.2(18) 2_655 1_656 ? OW17 Ca2 O9 107(2) 1_556 1_656 ? OW16 Ca2 O9 78.3(15) 1_556 1_656 ? O6 Ca2 O9 156(4) 2_645 1_656 ? Ca22 Ca2 O5 109(7) . 2_645 ? O8 Ca2 O5 89(2) 2_655 2_645 ? OW17 Ca2 O5 95(3) 1_556 2_645 ? OW16 Ca2 O5 175(3) 1_556 2_645 ? O6 Ca2 O5 60.1(13) 2_645 2_645 ? O9 Ca2 O5 97(3) 1_656 2_645 ? Ca22 Ca2 Si22 134(9) . 1_656 ? O8 Ca2 Si22 35.2(11) 2_655 1_656 ? OW17 Ca2 Si22 138(3) 1_556 1_656 ? OW16 Ca2 Si22 97(2) 1_556 1_656 ? O6 Ca2 Si22 126(2) 2_645 1_656 ? O9 Ca2 Si22 34.4(9) 1_656 1_656 ? O5 Ca2 Si22 80(2) 2_645 1_656 ? Ca22 Ca2 Be22 134(9) . 1_656 ? O8 Ca2 Be22 35.2(11) 2_655 1_656 ? OW17 Ca2 Be22 138(3) 1_556 1_656 ? OW16 Ca2 Be22 97(2) 1_556 1_656 ? O6 Ca2 Be22 126(2) 2_645 1_656 ? O9 Ca2 Be22 34.4(9) 1_656 1_656 ? O5 Ca2 Be22 80(2) 2_645 1_656 ? Si22 Ca2 Be22 0.00(9) 1_656 1_656 ? Ca22 Ca2 Si2 79(6) . 2_645 ? O8 Ca2 Si2 96.4(19) 2_655 2_645 ? OW17 Ca2 Si2 91(2) 1_556 2_645 ? OW16 Ca2 Si2 155(3) 1_556 2_645 ? O6 Ca2 Si2 29.9(7) 2_645 2_645 ? O9 Ca2 Si2 127(3) 1_656 2_645 ? O5 Ca2 Si2 30.4(6) 2_645 2_645 ? Si22 Ca2 Si2 102(2) 1_656 2_645 ? Be22 Ca2 Si2 102(2) 1_656 2_645 ? Ca22 Ca2 Be2 79(6) . 2_645 ? O8 Ca2 Be2 96.4(19) 2_655 2_645 ? OW17 Ca2 Be2 91(2) 1_556 2_645 ? OW16 Ca2 Be2 155(3) 1_556 2_645 ? O6 Ca2 Be2 29.9(7) 2_645 2_645 ? O9 Ca2 Be2 127(3) 1_656 2_645 ? O5 Ca2 Be2 30.4(6) 2_645 2_645 ? Si22 Ca2 Be2 102(2) 1_656 2_645 ? Be22 Ca2 Be2 102(2) 1_656 2_645 ? Si2 Ca2 Be2 0.00(7) 2_645 2_645 ? Ca22 Ca2 Si22 75(8) . 2_655 ? O8 Ca2 Si22 24.0(10) 2_655 2_655 ? OW17 Ca2 Si22 160(4) 1_556 2_655 ? OW16 Ca2 Si22 83(2) 1_556 2_655 ? O6 Ca2 Si22 91.9(17) 2_645 2_655 ? O9 Ca2 Si22 85.0(19) 1_656 2_655 ? O5 Ca2 Si22 98.7(18) 2_645 2_655 ? Si22 Ca2 Si22 59.1(13) 1_656 2_655 ? Be22 Ca2 Si22 59.1(13) 1_656 2_655 ? Si2 Ca2 Si22 93.5(13) 2_645 2_655 ? Be2 Ca2 Si22 93.5(13) 2_645 2_655 ? Ca2 Ca22 O6 116(8) . 2_645 ? Ca2 Ca22 OW16 88(7) . 1_556 ? O6 Ca22 OW16 153.6(19) 2_645 1_556 ? Ca2 Ca22 OW17 76(8) . 1_556 ? O6 Ca22 OW17 90.1(11) 2_645 1_556 ? OW16 Ca22 OW17 84.6(7) 1_556 1_556 ? Ca2 Ca22 O8 65(8) . 2_655 ? O6 Ca22 O8 112.3(10) 2_645 2_655 ? OW16 Ca22 O8 87.3(9) 1_556 2_655 ? OW17 Ca22 O8 140.7(15) 1_556 2_655 ? Ca2 Ca22 O5 124(8) . 2_655 ? O6 Ca22 O5 90.3(9) 2_645 2_655 ? OW16 Ca22 O5 85.0(11) 1_556 2_655 ? OW17 Ca22 O5 157.1(16) 1_556 2_655 ? O8 Ca22 O5 58.8(7) 2_655 2_655 ? Ca2 Ca22 O7 152(9) . 1_556 ? O6 Ca22 O7 59.0(7) 2_645 1_556 ? OW16 Ca22 O7 94.6(12) 1_556 1_556 ? OW17 Ca22 O7 76.5(9) 1_556 1_556 ? O8 Ca22 O7 142.6(13) 2_655 1_556 ? O5 Ca22 O7 84.1(9) 2_655 1_556 ? Ca2 Ca22 Si2 148(8) . 1_556 ? O6 Ca22 Si2 32.2(5) 2_645 1_556 ? OW16 Ca22 Si2 122.4(15) 1_556 1_556 ? OW17 Ca22 Si2 94.6(9) 1_556 1_556 ? O8 Ca22 Si2 121.7(9) 2_655 1_556 ? O5 Ca22 Si2 74.1(7) 2_655 1_556 ? O7 Ca22 Si2 31.6(3) 1_556 1_556 ? Ca2 Ca22 Be2 148(8) . 1_556 ? O6 Ca22 Be2 32.2(5) 2_645 1_556 ? OW16 Ca22 Be2 122.4(15) 1_556 1_556 ? OW17 Ca22 Be2 94.6(9) 1_556 1_556 ? O8 Ca22 Be2 121.7(9) 2_655 1_556 ? O5 Ca22 Be2 74.1(7) 2_655 1_556 ? O7 Ca22 Be2 31.6(3) 1_556 1_556 ? Si2 Ca22 Be2 0.00(9) 1_556 1_556 ? Ca2 Ca22 O5 59(7) . 2_645 ? O6 Ca22 O5 58.4(8) 2_645 2_645 ? OW16 Ca22 O5 146.4(14) 1_556 2_645 ? OW17 Ca22 O5 86.6(11) 1_556 2_645 ? O8 Ca22 O5 79.3(10) 2_655 2_645 ? O5 Ca22 O5 112.9(8) 2_655 2_645 ? O7 Ca22 O5 114.7(8) 1_556 2_645 ? Si2 Ca22 O5 90.5(6) 1_556 2_645 ? Be2 Ca22 O5 90.5(6) 1_556 2_645 ? Ca2 Ca22 Si2 89(8) . 2_645 ? O6 Ca22 Si2 28.3(5) 2_645 2_645 ? OW16 Ca22 Si2 175.6(14) 1_556 2_645 ? OW17 Ca22 Si2 91.7(10) 1_556 2_645 ? O8 Ca22 Si2 94.2(9) 2_655 2_645 ? O5 Ca22 Si2 99.3(6) 2_655 2_645 ? O7 Ca22 Si2 86.8(6) 1_556 2_645 ? Si2 Ca22 Si2 60.1(4) 1_556 2_645 ? Be2 Ca22 Si2 60.1(4) 1_556 2_645 ? O5 Ca22 Si2 30.5(3) 2_645 2_645 ? Ca2 Ca22 Be2 89(8) . 2_645 ? O6 Ca22 Be2 28.3(5) 2_645 2_645 ? OW16 Ca22 Be2 175.6(14) 1_556 2_645 ? OW17 Ca22 Be2 91.7(10) 1_556 2_645 ? O8 Ca22 Be2 94.2(9) 2_655 2_645 ? O5 Ca22 Be2 99.3(6) 2_655 2_645 ? O7 Ca22 Be2 86.8(6) 1_556 2_645 ? Si2 Ca22 Be2 60.1(4) 1_556 2_645 ? Be2 Ca22 Be2 60.1(4) 1_556 2_645 ? O5 Ca22 Be2 30.5(3) 2_645 2_645 ? Si2 Ca22 Be2 0.00(8) 2_645 2_645 ? O3 Si1 O4 110.96(16) . . ? O3 Si1 O2 112.3(2) . . ? O4 Si1 O2 106.9(2) . . ? O3 Si1 O1 107.5(2) . . ? O4 Si1 O1 112.3(2) . . ? O2 Si1 O1 106.83(15) . . ? O5 Si2 O6 106.8(3) . . ? O5 Si2 O7 112.7(3) . . ? O6 Si2 O7 110.6(3) . . ? O5 Si2 O6 109.7(3) . 2_644 ? O6 Si2 O6 110.87(13) . 2_644 ? O7 Si2 O6 106.1(3) . 2_644 ? O5 Si2 Ca22 150.2(7) . 1_554 ? O6 Si2 Ca22 97.1(6) . 1_554 ? O7 Si2 Ca22 73.5(6) . 1_554 ? O6 Si2 Ca22 43.2(7) 2_644 1_554 ? O5 Si2 Ca22 69.6(7) . 2_655 ? O6 Si2 Ca22 38.1(7) . 2_655 ? O7 Si2 Ca22 118.8(6) . 2_655 ? O6 Si2 Ca22 131.7(6) 2_644 2_655 ? Ca22 Si2 Ca22 134.9(9) 1_554 2_655 ? O5 Si2 Ca2 57.8(15) . 2_655 ? O6 Si2 Ca2 49.5(15) . 2_655 ? O7 Si2 Ca2 122.1(13) . 2_655 ? O6 Si2 Ca2 131.5(13) 2_644 2_655 ? Ca22 Si2 Ca2 145.3(17) 1_554 2_655 ? Ca22 Si2 Ca2 11.8(16) 2_655 2_655 ? O5 Si2 Ca2 144.8(14) . 1_554 ? O6 Si2 Ca2 100.2(12) . 1_554 ? O7 Si2 Ca2 76.8(12) . 1_554 ? O6 Si2 Ca2 37.8(13) 2_644 1_554 ? Ca22 Si2 Ca2 5.6(18) 1_554 1_554 ? Ca22 Si2 Ca2 137.5(14) 2_655 1_554 ? Ca2 Si2 Ca2 147.0(12) 2_655 1_554 ? O9 Si22 O8 106.1(3) . 2_554 ? O9 Si22 O8 111.1(3) . . ? O8 Si22 O8 109.65(15) 2_554 . ? O9 Si22 O5 111.9(3) . . ? O8 Si22 O5 110.9(3) 2_554 . ? O8 Si22 O5 107.3(3) . . ? O9 Si22 Ca2 66.9(10) . 1_454 ? O8 Si22 Ca2 50.9(15) 2_554 1_454 ? O8 Si22 Ca2 94.7(16) . 1_454 ? O5 Si22 Ca2 156.1(18) . 1_454 ? O9 Si22 Ca22 125.4(5) . 2_645 ? O8 Si22 Ca22 127.0(4) 2_554 2_645 ? O8 Si22 Ca22 44.2(7) . 2_645 ? O5 Si22 Ca22 63.2(7) . 2_645 ? Ca2 Si22 Ca22 138.5(15) 1_454 2_645 ? O9 Si22 Ca22 72.8(4) . 1_454 ? O8 Si22 Ca22 42.6(6) 2_554 1_454 ? O8 Si22 Ca22 98.1(6) . 1_454 ? O5 Si22 Ca22 149.5(7) . 1_454 ? Ca2 Si22 Ca22 8.3(18) 1_454 1_454 ? Ca22 Si22 Ca22 140.3(8) 2_645 1_454 ? O9 Si22 Ca2 124.2(12) . 2_645 ? O8 Si22 Ca2 123.7(9) 2_554 2_645 ? O8 Si22 Ca2 32.9(14) . 2_645 ? O5 Si22 Ca2 74.3(14) . 2_645 ? Ca2 Si22 Ca2 127(2) 1_454 2_645 ? Ca22 Si22 Ca2 11.2(14) 2_645 2_645 ? Ca22 Si22 Ca2 129.6(12) 1_454 2_645 ? O9 Si22 Ca2 135.4(10) . 2_655 ? O8 Si22 Ca2 67.4(11) 2_554 2_655 ? O8 Si22 Ca2 112.5(11) . 2_655 ? O5 Si22 Ca2 44.9(10) . 2_655 ? Ca2 Si22 Ca2 118(2) 1_454 2_655 ? Ca22 Si22 Ca2 82.2(14) 2_645 2_655 ? Ca22 Si22 Ca2 109.7(9) 1_454 2_655 ? Ca2 Si22 Ca2 89.6(16) 2_645 2_655 ? O10 Si3 O11 109.0(3) 3_665 1_545 ? O10 Si3 O9 108.1(3) 3_665 . ? O11 Si3 O9 109.2(3) 1_545 . ? O10 Si3 O12 113.7(3) 3_665 . ? O11 Si3 O12 106.7(3) 1_545 . ? O9 Si3 O12 110.1(3) . . ? O13 Si33 O7 109.0(3) . . ? O13 Si33 O11 115.1(3) . . ? O7 Si33 O11 108.1(3) . . ? O13 Si33 O12 111.2(2) . . ? O7 Si33 O12 109.7(3) . . ? O11 Si33 O12 103.5(3) . . ? OH14 Be4 O4 113.9(5) 1_545 . ? OH14 Be4 O13 111.4(5) 1_545 3_665 ? O4 Be4 O13 111.5(5) . 3_665 ? OH14 Be4 O1 111.1(5) 1_545 3_655 ? O4 Be4 O1 101.4(4) . 3_655 ? O13 Be4 O1 106.9(5) 3_665 3_655 ? OH14 Be4 Fe1 140.6(4) 1_545 . ? O4 Be4 Fe1 50.5(3) . . ? O13 Be4 Fe1 108.0(4) 3_665 . ? O1 Be4 Fe1 53.4(2) 3_655 . ? OH14 Be4 Ca1 128.5(4) 1_545 3_665 ? O4 Be4 Ca1 116.2(4) . 3_665 ? O13 Be4 Ca1 59.1(3) 3_665 3_665 ? O1 Be4 Ca1 47.8(2) 3_655 3_665 ? Fe1 Be4 Ca1 71.72(18) . 3_665 ? O10 Be44 O3 112.3(5) . 1_565 ? O10 Be44 OH15 114.3(5) . 1_665 ? O3 Be44 OH15 114.2(5) 1_565 1_665 ? O10 Be44 O2 104.5(4) . 3_765 ? O3 Be44 O2 102.5(4) 1_565 3_765 ? OH15 Be44 O2 107.8(5) 1_665 3_765 ? O10 Be44 Fe2 105.2(3) . . ? O3 Be44 Fe2 51.6(2) 1_565 . ? OH15 Be44 Fe2 140.1(4) 1_665 . ? O2 Be44 Fe2 54.1(2) 3_765 . ? O10 Be44 Ca1 55.7(3) . 3_765 ? O3 Be44 Ca1 118.7(4) 1_565 3_765 ? OH15 Be44 Ca1 125.4(4) 1_665 3_765 ? O2 Be44 Ca1 48.8(2) 3_765 3_765 ? Fe2 Be44 Ca1 72.73(16) . 3_765 ? Si1 O1 Be4 116.8(3) . 3_655 ? Si1 O1 Fe1 115.6(2) . 1_545 ? Be4 O1 Fe1 89.6(3) 3_655 1_545 ? Si1 O1 Ca1 127.6(2) . 1_545 ? Be4 O1 Ca1 101.2(3) 3_655 1_545 ? Fe1 O1 Ca1 98.39(16) 1_545 1_545 ? Si1 O2 Be44 117.3(4) . 3_765 ? Si1 O2 Fe2 116.4(2) . . ? Be44 O2 Fe2 88.2(3) 3_765 . ? Si1 O2 Ca1 128.2(3) . . ? Be44 O2 Ca1 99.7(3) 3_765 . ? Fe2 O2 Ca1 98.63(16) . . ? Si1 O3 Be44 125.9(4) . 1_545 ? Si1 O3 Fe2 121.4(2) . 1_545 ? Be44 O3 Fe2 92.0(3) 1_545 1_545 ? Si1 O4 Be4 124.0(4) . . ? Si1 O4 Fe1 120.6(2) . . ? Be4 O4 Fe1 93.5(4) . . ? Si2 O5 Si22 144.7(2) . . ? Si2 O5 Ca2 91.8(14) . 2_655 ? Si22 O5 Ca2 110.1(15) . 2_655 ? Si2 O5 Ca22 113.8(7) . 2_645 ? Si22 O5 Ca22 86.7(7) . 2_645 ? Ca2 O5 Ca22 107.1(15) 2_655 2_645 ? Si2 O5 Ca22 79.9(6) . 2_655 ? Si22 O5 Ca22 119.9(6) . 2_655 ? Ca2 O5 Ca22 11.9(13) 2_655 2_655 ? Ca22 O5 Ca22 112.9(8) 2_645 2_655 ? Si2 O6 Be2 140.0(4) . 2_654 ? Si2 O6 Si2 140.0(4) . 2_654 ? Be2 O6 Si2 0.00(14) 2_654 2_654 ? Si2 O6 Ca22 113.6(10) . 2_655 ? Be2 O6 Ca22 104.6(11) 2_654 2_655 ? Si2 O6 Ca22 104.6(11) 2_654 2_655 ? Si2 O6 Ca2 101(2) . 2_655 ? Be2 O6 Ca2 118(2) 2_654 2_655 ? Si2 O6 Ca2 118(2) 2_654 2_655 ? Ca22 O6 Ca2 14(3) 2_655 2_655 ? Si33 O7 Si2 158.6(4) . . ? Si33 O7 Ca22 122.0(5) . 1_554 ? Si2 O7 Ca22 74.8(4) . 1_554 ? Be22 O8 Si22 0.00(15) 2_544 2_544 ? Be22 O8 Si22 142.4(4) 2_544 . ? Si22 O8 Si22 142.4(4) 2_544 . ? Be22 O8 Ca2 94(2) 2_544 2_645 ? Si22 O8 Ca2 94(2) 2_544 2_645 ? Si22 O8 Ca2 123(2) . 2_645 ? Be22 O8 Ca22 109.9(9) 2_544 2_645 ? Si22 O8 Ca22 109.9(9) 2_544 2_645 ? Si22 O8 Ca22 107.2(9) . 2_645 ? Ca2 O8 Ca22 16(2) 2_645 2_645 ? Si22 O9 Si3 158.2(4) . . ? Si22 O9 Ca2 78.8(14) . 1_454 ? Si3 O9 Ca2 122.5(14) . 1_454 ? Be3 O10 Si3 0.00(16) 3_665 3_665 ? Be3 O10 Be44 124.3(4) 3_665 . ? Si3 O10 Be44 124.3(4) 3_665 . ? Be3 O10 Ca1 138.8(2) 3_665 3_765 ? Si3 O10 Ca1 138.8(2) 3_665 3_765 ? Be44 O10 Ca1 93.4(3) . 3_765 ? Be3 O11 Si3 0.00(17) 1_565 1_565 ? Be3 O11 Si33 156.4(4) 1_565 . ? Si3 O11 Si33 156.4(4) 1_565 . ? Si3 O12 Si33 138.8(3) . . ? Si33 O13 Be4 131.1(5) . 3_665 ? Si33 O13 Ca1 127.7(2) . . ? Be4 O13 Ca1 90.0(4) 3_665 . ? Be4 OH14 Fe1 121.6(3) 1_565 . ? Be4 OH14 Ca1 120.3(4) 1_565 3_665 ? Fe1 OH14 Ca1 94.47(15) . 3_665 ? Be4 OH14 H14 111(6) 1_565 . ? Fe1 OH14 H14 102(6) . . ? Ca1 OH14 H14 105(6) 3_665 . ? Be44 OH15 Fe2 121.4(3) 1_445 1_455 ? Be44 OH15 Ca1 124.0(4) 1_445 3_665 ? Fe2 OH15 Ca1 95.61(16) 1_455 3_665 ? Be44 OH15 H15 110(6) 1_445 . ? Fe2 OH15 H15 102(6) 1_455 . ? Ca1 OH15 H15 99(6) 3_665 . ? Ca22 OW16 Ca2 16.6(18) 1_554 1_554 ? Ca22 OW16 Ca1 99.1(8) 1_554 . ? Ca2 OW16 Ca1 96.1(17) 1_554 . ? Ca22 OW16 H16A 113(5) 1_554 . ? Ca2 OW16 H16A 126(6) 1_554 . ? Ca1 OW16 H16A 63(5) . . ? Ca22 OW16 H16B 39(6) 1_554 . ? Ca2 OW16 H16B 37(6) 1_554 . ? Ca1 OW16 H16B 133(6) . . ? H16A OW16 H16B 141(7) . . ? Ca2 OW17 Ca22 17(2) 1_554 1_554 ? Ca2 OW17 Ca1 99.3(17) 1_554 . ? Ca22 OW17 Ca1 98.7(7) 1_554 . ? Ca2 OW17 H17A 88(6) 1_554 . ? Ca22 OW17 H17A 74(6) 1_554 . ? Ca1 OW17 H17A 126(6) . . ? Ca2 OW17 H17B 143(6) 1_554 . ? Ca22 OW17 H17B 144(5) 1_554 . ? Ca1 OW17 H17B 117(5) . . ? H17A OW17 H17B 80(7) . . ? 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 OH14 H14 O12 0.980(2) 1.99(2) 2.952(6) 167(9) 3_665 OH15 H15 O10 0.980(2) 2.41(10) 2.943(6) 114(7) 1_455 OW16 H16A OW17 0.980(2) 2.17(7) 2.851(7) 125(6) 1_565 OW16 H16B O8 0.980(2) 2.21(2) 3.174(9) 166(8) 2_654 OW17 H17A O6 0.980(2) 2.41(7) 3.109(8) 128(7) 2_644 OW17 H17A O7 0.980(2) 2.53(7) 3.295(9) 134(7) . OW17 H17B O13 0.980(2) 1.86(3) 2.804(7) 161(8) 1_545 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.07 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.810 _refine_diff_density_min -0.987 _refine_diff_density_rms 0.152