data_limousinite-a-2020 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H12 Ba Be4 Ca O22 P4' _chemical_formula_weight 701.44 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' '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' 'Ba' 'Ba' -0.3244 2.2819 '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' '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, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.4958(4) _cell_length_b 13.6758(4) _cell_length_c 13.4696(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.398(3) _cell_angle_gamma 90.00 _cell_volume 1749.15(10) _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 2.664 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1360 _exptl_absorpt_coefficient_mu 3.046 _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 13429 _diffrn_reflns_av_R_equivalents 0.0396 _diffrn_reflns_av_sigmaI/netI 0.0458 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 28.96 _reflns_number_total 4090 _reflns_number_gt 2980 _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^)+(0.0287P)^2^+9.9714P] 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 4090 _refine_ls_number_parameters 327 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0755 _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.1187 _refine_ls_wR_factor_gt 0.1072 _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_restrained_S_all 1.142 _refine_ls_shift/su_max 4.234 _refine_ls_shift/su_mean 0.033 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 Ba1 Ba 0.7352(3) 0.09313(4) 0.24999(3) 0.0184(3) Uani 0.809(9) 1 d P . . P1 P 0.91467(15) 0.14377(10) 0.01710(10) 0.0132(3) Uani 1 1 d . . . P4 P 1.08655(15) 0.01036(11) 0.35969(10) 0.0136(3) Uani 1 1 d . . . P3 P 0.41006(15) 0.01096(11) 0.13990(10) 0.0155(3) Uani 1 1 d . . . P2 P 0.58675(15) 0.14478(10) 0.48608(10) 0.0132(3) Uani 1 1 d . . . Ca1 Ca 1.1191(3) 0.2844(3) 0.13908(19) 0.0192(11) Uani 0.549(10) 1 d P . . OW5 O 0.7264(6) -0.0797(4) 0.3836(6) 0.065(3) Uani 0.990(18) 1 d P . . OW1B O 0.7705(14) -0.0775(9) 0.123(3) 0.073(6) Uani 0.66(5) 1 d P . . OW4 O 1.2571(8) 0.2372(9) 0.0025(7) 0.136(6) Uani 1.00(2) 1 d . . . OW2 O 0.5755(7) 0.2700(4) 0.2461(4) 0.056(2) Uani 1.000(16) 1 d . . . O1 O 0.9788(4) 0.0894(3) 0.3860(3) 0.0216(9) Uani 1 1 d . . . O3 O 0.5635(4) 0.0881(3) 0.5827(3) 0.0235(9) Uani 1 1 d . . . O4 O 0.9612(4) 0.2493(3) -0.0035(3) 0.0193(9) Uani 1 1 d . . . O5 O 0.7397(4) 0.1391(3) 0.4524(3) 0.0192(9) Uani 1 1 d . . . O6 O 0.5406(4) 0.2498(3) 0.5037(3) 0.0195(9) Uani 1 1 d . . . O7 O 0.4972(4) 0.1032(3) 0.4020(3) 0.0265(10) Uani 1 1 d . . . O8 O 0.7614(4) 0.1396(3) 0.0495(3) 0.0193(9) Uani 1 1 d . . . O9 O 0.9423(4) 0.0833(3) -0.0756(3) 0.0229(9) Uani 1 1 d . . . O10 O 1.0512(5) -0.0853(3) 0.4143(3) 0.0253(10) Uani 1 1 d . . . O11 O 0.5189(4) 0.0844(3) 0.1051(3) 0.0254(10) Uani 1 1 d . . . O2 O 1.0036(4) 0.1093(3) 0.1058(3) 0.0227(9) Uani 1 1 d . . . O12 O 0.4329(5) -0.0887(3) 0.0918(3) 0.0325(11) Uani 1 1 d . . . O13 O 1.0730(5) -0.0115(3) 0.2497(3) 0.0245(10) Uani 1 1 d . . . O14 O 1.2337(4) 0.0466(3) 0.3881(3) 0.0217(9) Uani 1 1 d . . . O15 O 0.2631(4) 0.0497(3) 0.1145(3) 0.0262(10) Uani 1 1 d . . . O16 O 0.4338(5) -0.0017(4) 0.2510(3) 0.0283(10) Uani 1 1 d . . . OW6 O 1.2757(9) 0.2254(5) 0.2550(5) 0.083(3) Uani 1.00(2) 1 d . . . Be1 Be 0.5985(7) 0.1382(5) 0.0143(5) 0.0092(12) Uani 1 1 d . . . Be2 Be 0.9024(7) 0.1404(5) 0.4836(5) 0.0087(12) Uani 1 1 d . . . Be3 Be 1.1035(7) 0.0155(5) 0.1352(5) 0.0116(13) Uani 1 1 d . . . OW3 O 0.9377(7) 0.2683(4) 0.2612(4) 0.054(2) Uani 1.000(16) 1 d . . . OW1A O 0.802(3) -0.0932(17) 0.180(2) 0.039(8) Uani 0.43(5) 1 d P . . Ca2 Ca 1.3788(7) 0.2818(5) 0.3621(4) 0.060(2) Uani 0.325(6) 1 d P . . Be4 Be 0.3952(7) 0.0153(5) 0.3649(5) 0.0150(14) Uani 1 1 d . . . Ba Ba 0.7852(13) 0.0933(3) 0.2511(3) 0.0232(12) Uiso 0.140(8) 1 d P . . Ca Ca 1.156(2) 0.2448(17) 0.1266(10) 0.002(5) Uiso 0.076(9) 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 Ba1 0.0205(8) 0.0210(3) 0.0137(2) -0.00084(19) -0.00232(19) 0.0005(2) P1 0.0162(7) 0.0111(7) 0.0123(7) -0.0006(5) 0.0017(5) 0.0001(5) P4 0.0162(7) 0.0148(7) 0.0099(7) 0.0002(5) 0.0008(5) 0.0026(5) P3 0.0187(8) 0.0179(8) 0.0100(7) -0.0002(5) 0.0007(5) -0.0042(6) P2 0.0144(7) 0.0112(7) 0.0141(7) 0.0010(5) 0.0014(5) -0.0007(5) Ca1 0.0091(13) 0.023(2) 0.0256(13) 0.0077(11) -0.0031(8) -0.0042(13) OW5 0.031(4) 0.031(4) 0.133(7) 0.013(3) 0.008(3) 0.000(3) OW1B 0.071(9) 0.044(7) 0.103(19) 0.016(7) -0.007(8) 0.004(6) OW4 0.041(5) 0.232(14) 0.134(9) -0.087(8) 0.010(5) -0.043(6) OW2 0.093(6) 0.031(3) 0.045(4) 0.005(3) 0.017(3) 0.011(3) O1 0.019(2) 0.021(2) 0.025(2) -0.0041(18) 0.0039(15) 0.0055(18) O3 0.025(2) 0.021(2) 0.024(2) 0.0120(18) 0.0055(16) 0.0036(19) O4 0.023(2) 0.014(2) 0.020(2) 0.0023(16) 0.0011(15) -0.0018(17) O5 0.014(2) 0.028(2) 0.016(2) -0.0021(16) 0.0035(14) 0.0002(17) O6 0.017(2) 0.012(2) 0.030(2) -0.0008(16) 0.0025(16) 0.0017(16) O7 0.023(2) 0.027(3) 0.030(2) -0.0069(19) -0.0046(17) -0.0082(19) O8 0.017(2) 0.020(2) 0.021(2) -0.0012(16) 0.0021(15) -0.0030(17) O9 0.026(2) 0.025(2) 0.018(2) -0.0077(17) 0.0043(16) -0.0042(19) O10 0.035(3) 0.023(2) 0.019(2) 0.0075(18) -0.0072(17) -0.002(2) O11 0.018(2) 0.026(2) 0.032(2) 0.0102(19) 0.0028(16) -0.0045(18) O2 0.026(2) 0.020(2) 0.022(2) 0.0035(17) -0.0024(16) 0.0076(18) O12 0.051(3) 0.021(2) 0.026(2) -0.0069(19) -0.008(2) 0.001(2) O13 0.033(3) 0.031(3) 0.009(2) -0.0015(17) 0.0019(16) -0.003(2) O14 0.017(2) 0.027(2) 0.021(2) -0.0039(17) -0.0027(15) 0.0012(18) O15 0.018(2) 0.033(3) 0.028(2) 0.0048(19) -0.0015(16) -0.0047(19) O16 0.033(3) 0.041(3) 0.011(2) -0.0005(19) 0.0014(17) 0.003(2) OW6 0.125(8) 0.043(4) 0.080(6) 0.003(4) 0.021(5) 0.014(4) Be1 0.006(3) 0.013(3) 0.009(3) 0.000(2) -0.002(2) -0.003(2) Be2 0.014(3) 0.004(3) 0.008(3) 0.001(2) 0.001(2) 0.000(2) Be3 0.018(3) 0.008(3) 0.008(3) -0.002(2) 0.001(2) -0.001(3) OW3 0.090(5) 0.033(3) 0.039(4) -0.005(2) 0.013(3) -0.003(3) OW1A 0.034(10) 0.036(9) 0.047(14) -0.012(8) 0.029(8) -0.018(7) Ca2 0.068(4) 0.077(5) 0.036(3) -0.014(3) -0.001(3) 0.013(3) Be4 0.014(3) 0.018(4) 0.012(3) -0.001(3) 0.002(2) -0.003(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 Ba1 O8 2.787(4) . ? Ba1 O5 2.799(4) . ? Ba1 OW1A 2.792(18) . ? Ba1 O11 2.826(5) . ? Ba1 OW2 2.855(6) . ? Ba1 OW1B 2.92(2) . ? Ba1 O1 2.941(4) . ? Ba1 OW5 2.973(6) . ? Ba1 O7 3.063(5) . ? Ba1 OW3 3.075(6) . ? Ba1 O16 3.143(5) . ? Ba1 O2 3.222(5) . ? P1 O9 1.522(4) . ? P1 O8 1.523(4) . ? P1 O2 1.532(4) . ? P1 O4 1.535(4) . ? P1 Ca 3.044(13) . ? P1 Ca1 3.182(3) . ? P1 Ba 3.461(5) . ? P4 O13 1.516(4) . ? P4 O14 1.528(4) . ? P4 O1 1.532(4) . ? P4 O10 1.539(4) . ? P4 Ba 3.399(11) . ? P3 O11 1.518(4) . ? P3 O16 1.522(4) . ? P3 O12 1.525(5) . ? P3 O15 1.529(4) . ? P2 O6 1.521(4) . ? P2 O7 1.522(4) . ? P2 O5 1.526(4) . ? P2 O3 1.532(4) . ? P2 Ca2 3.186(6) 1_455 ? P2 Ba 3.761(7) . ? Ca1 Ca 0.67(2) . ? Ca1 OW6 2.296(8) . ? Ca1 OW4 2.356(9) . ? Ca1 OW3 2.400(6) . ? Ca1 OW5 2.388(6) 2_755 ? Ca1 O4 2.475(4) . ? Ca1 O10 2.508(6) 2_755 ? Ca1 O2 2.671(6) . ? Ca1 OW1A 3.05(4) 2_755 ? Ca1 Be2 3.101(7) 4_565 ? Ca1 Ca2 3.874(6) . ? OW5 Ca1 2.388(6) 2_745 ? OW5 Ca 2.652(18) 2_745 ? OW5 Ba 3.019(8) . ? OW1B OW1A 0.849(16) . ? OW1B Ca2 2.399(14) 2_745 ? OW1B Ba 2.91(2) . ? OW4 Ca 1.938(18) . ? OW4 Ca2 2.238(10) 4_565 ? OW2 Ca2 2.449(8) 1_455 ? OW2 Ba 3.132(10) . ? O1 Be2 1.660(7) . ? O1 Ba 2.576(11) . ? O3 Be4 1.627(8) 3_656 ? O4 Be2 1.618(8) 4_565 ? O4 Ca 2.536(15) . ? O5 Be2 1.598(8) . ? O5 Ba 2.819(5) . ? O6 Be1 1.633(8) 4_566 ? O6 Ca2 2.480(7) 1_455 ? O7 Be4 1.620(8) . ? O7 Ca2 2.741(8) 1_455 ? O8 Be1 1.615(7) . ? O8 Ba 2.796(6) . ? O9 Be3 1.629(8) 3_755 ? O10 Be2 1.625(7) 3_756 ? O10 Ca1 2.508(6) 2_745 ? O10 Ca 3.09(3) 2_745 ? O11 Be1 1.619(7) . ? O11 Ba 3.195(12) . ? O2 Be3 1.642(8) . ? O2 Ca 2.364(15) . ? O2 Ba 2.870(10) . ? O12 Be1 1.607(8) 3_655 ? O12 Ca2 2.589(8) 2_745 ? O13 Be3 1.615(7) . ? O13 Ba 3.086(12) . ? O14 Be4 1.625(8) 1_655 ? O15 Be3 1.612(8) 1_455 ? O15 Ca 2.86(3) 1_455 ? O16 Be4 1.597(8) . ? OW6 Ca2 1.901(10) . ? OW6 Ca 2.084(16) . ? Be1 O12 1.607(8) 3_655 ? Be1 O6 1.633(8) 4_565 ? Be1 Ca2 3.113(9) 4_465 ? Be1 Ba 3.691(10) . ? Be2 O4 1.618(8) 4_566 ? Be2 O10 1.625(7) 3_756 ? Be2 Ca1 3.101(7) 4_566 ? Be2 Ba 3.378(9) . ? Be2 Ca 3.45(2) 4_566 ? Be3 O15 1.612(8) 1_655 ? Be3 O9 1.629(8) 3_755 ? Be3 Ca 3.18(2) . ? Be3 Ba 3.573(12) . ? OW3 Ca 2.78(2) . ? OW3 Ba 2.800(9) . ? OW1A Ca2 2.485(16) 2_745 ? OW1A Ba 2.730(17) . ? OW1A Ca1 3.05(4) 2_745 ? Ca2 OW4 2.238(10) 4_566 ? Ca2 OW1B 2.399(14) 2_755 ? Ca2 OW2 2.449(8) 1_655 ? Ca2 O6 2.480(7) 1_655 ? Ca2 OW1A 2.485(16) 2_755 ? Ca2 O12 2.589(8) 2_755 ? Ca2 O7 2.741(8) 1_655 ? Ca2 Be1 3.113(9) 4_666 ? Ca2 P2 3.186(6) 1_655 ? Ca2 Ca 3.837(14) . ? Be4 O14 1.625(8) 1_455 ? Be4 O3 1.627(8) 3_656 ? Ca OW5 2.652(18) 2_755 ? Ca O15 2.86(3) 1_655 ? Ca O10 3.09(3) 2_755 ? Ca Be2 3.45(2) 4_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 O8 Ba1 O5 153.13(11) . . ? O8 Ba1 OW1A 81.9(7) . . ? O5 Ba1 OW1A 122.2(8) . . ? O8 Ba1 O11 53.83(12) . . ? O5 Ba1 O11 133.51(14) . . ? OW1A Ba1 O11 83.9(8) . . ? O8 Ba1 OW2 80.79(14) . . ? O5 Ba1 OW2 80.33(14) . . ? OW1A Ba1 OW2 152.7(8) . . ? O11 Ba1 OW2 68.87(17) . . ? O8 Ba1 OW1B 66.6(6) . . ? O5 Ba1 OW1B 138.7(6) . . ? OW1A Ba1 OW1B 16.9(4) . . ? O11 Ba1 OW1B 69.3(5) . . ? OW2 Ba1 OW1B 136.9(6) . . ? O8 Ba1 O1 122.18(14) . . ? O5 Ba1 O1 52.43(11) . . ? OW1A Ba1 O1 90.9(8) . . ? O11 Ba1 O1 173.80(13) . . ? OW2 Ba1 O1 116.20(16) . . ? OW1B Ba1 O1 105.0(5) . . ? O8 Ba1 OW5 140.44(16) . . ? O5 Ba1 OW5 65.74(17) . . ? OW1A Ba1 OW5 59.1(7) . . ? O11 Ba1 OW5 111.18(16) . . ? OW2 Ba1 OW5 131.89(18) . . ? OW1B Ba1 OW5 73.9(6) . . ? O1 Ba1 OW5 68.55(15) . . ? O8 Ba1 O7 135.13(14) . . ? O5 Ba1 O7 49.08(11) . . ? OW1A Ba1 O7 115.9(3) . . ? O11 Ba1 O7 85.83(13) . . ? OW2 Ba1 O7 65.18(15) . . ? OW1B Ba1 O7 121.1(4) . . ? O1 Ba1 O7 99.50(11) . . ? OW5 Ba1 O7 66.86(15) . . ? O8 Ba1 OW3 79.06(13) . . ? O5 Ba1 OW3 76.79(13) . . ? OW1A Ba1 OW3 125.8(3) . . ? O11 Ba1 OW3 121.20(14) . . ? OW2 Ba1 OW3 70.89(18) . . ? OW1B Ba1 OW3 125.3(3) . . ? O1 Ba1 OW3 59.61(15) . . ? OW5 Ba1 OW3 127.59(18) . . ? O7 Ba1 OW3 113.34(13) . . ? O8 Ba1 O16 100.71(12) . . ? O5 Ba1 O16 95.52(12) . . ? OW1A Ba1 O16 80.4(4) . . ? O11 Ba1 O16 47.78(11) . . ? OW2 Ba1 O16 82.31(17) . . ? OW1B Ba1 O16 77.3(3) . . ? O1 Ba1 O16 134.62(11) . . ? OW5 Ba1 O16 68.88(14) . . ? O7 Ba1 O16 48.64(11) . . ? OW3 Ba1 O16 152.95(16) . . ? O8 Ba1 O2 47.47(11) . . ? O5 Ba1 O2 124.41(13) . . ? OW1A Ba1 O2 71.1(3) . . ? O11 Ba1 O2 99.24(11) . . ? OW2 Ba1 O2 110.66(14) . . ? OW1B Ba1 O2 66.8(3) . . ? O1 Ba1 O2 75.82(12) . . ? OW5 Ba1 O2 116.43(15) . . ? O7 Ba1 O2 171.91(11) . . ? OW3 Ba1 O2 58.63(13) . . ? O16 Ba1 O2 139.03(11) . . ? O9 P1 O8 112.6(2) . . ? O9 P1 O2 112.0(2) . . ? O8 P1 O2 106.7(2) . . ? O9 P1 O4 108.1(2) . . ? O8 P1 O4 111.4(2) . . ? O2 P1 O4 105.8(2) . . ? O9 P1 Ca 120.7(4) . . ? O8 P1 Ca 126.5(4) . . ? O2 P1 Ca 49.8(4) . . ? O4 P1 Ca 56.2(4) . . ? O9 P1 Ca1 130.12(18) . . ? O8 P1 Ca1 117.09(18) . . ? O2 P1 Ca1 56.82(18) . . ? O4 P1 Ca1 49.42(16) . . ? Ca P1 Ca1 12.0(4) . . ? O9 P1 Ba 134.67(19) . . ? O8 P1 Ba 52.1(3) . . ? O2 P1 Ba 54.9(3) . . ? O4 P1 Ba 117.17(18) . . ? Ca P1 Ba 85.4(3) . . ? Ca1 P1 Ba 82.50(16) . . ? O9 P1 Ba1 133.36(17) . . ? O8 P1 Ba1 45.03(16) . . ? O2 P1 Ba1 61.90(17) . . ? O4 P1 Ba1 118.09(16) . . ? Ca P1 Ba1 91.4(3) . . ? Ca1 P1 Ba1 87.57(6) . . ? Ba P1 Ba1 7.06(17) . . ? O13 P4 O14 112.3(2) . . ? O13 P4 O1 108.3(2) . . ? O14 P4 O1 108.9(2) . . ? O13 P4 O10 106.4(2) . . ? O14 P4 O10 111.0(2) . . ? O1 P4 O10 109.9(2) . . ? O13 P4 Ba 65.17(19) . . ? O14 P4 Ba 139.9(2) . . ? O1 P4 Ba 45.77(17) . . ? O10 P4 Ba 107.7(2) . . ? O11 P3 O16 106.4(3) . . ? O11 P3 O12 111.2(3) . . ? O16 P3 O12 107.2(3) . . ? O11 P3 O15 108.9(2) . . ? O16 P3 O15 112.8(2) . . ? O12 P3 O15 110.3(3) . . ? O11 P3 Ba1 48.39(16) . . ? O16 P3 Ba1 60.62(18) . . ? O12 P3 Ba1 109.3(2) . . ? O15 P3 Ba1 139.78(19) . . ? O6 P2 O7 108.0(2) . . ? O6 P2 O5 111.7(2) . . ? O7 P2 O5 106.7(2) . . ? O6 P2 O3 107.6(2) . . ? O7 P2 O3 111.1(3) . . ? O5 P2 O3 111.7(2) . . ? O6 P2 Ca2 49.32(19) . 1_455 ? O7 P2 Ca2 59.3(2) . 1_455 ? O5 P2 Ca2 117.5(2) . 1_455 ? O3 P2 Ca2 130.6(2) . 1_455 ? O6 P2 Ba1 116.31(16) . . ? O7 P2 Ba1 58.89(17) . . ? O5 P2 Ba1 48.78(16) . . ? O3 P2 Ba1 135.99(18) . . ? Ca2 P2 Ba1 84.05(11) 1_455 . ? O6 P2 Ba 117.04(18) . . ? O7 P2 Ba 65.4(2) . . ? O5 P2 Ba 42.0(2) . . ? O3 P2 Ba 134.12(19) . . ? Ca2 P2 Ba 88.94(17) 1_455 . ? Ba1 P2 Ba 6.73(14) . . ? Ca Ca1 OW6 63.3(11) . . ? Ca Ca1 OW4 44.4(12) . . ? OW6 Ca1 OW4 94.2(3) . . ? Ca Ca1 OW3 118.4(12) . . ? OW6 Ca1 OW3 88.0(2) . . ? OW4 Ca1 OW3 156.3(3) . . ? Ca Ca1 OW5 106.3(12) . 2_755 ? OW6 Ca1 OW5 88.0(3) . 2_755 ? OW4 Ca1 OW5 76.6(3) . 2_755 ? OW3 Ca1 OW5 127.1(3) . 2_755 ? Ca Ca1 O4 87.6(12) . . ? OW6 Ca1 O4 147.7(3) . . ? OW4 Ca1 O4 71.2(2) . . ? OW3 Ca1 O4 94.62(19) . . ? OW5 Ca1 O4 114.9(2) 2_755 . ? Ca Ca1 O10 147.3(12) . 2_755 ? OW6 Ca1 O10 149.1(3) . 2_755 ? OW4 Ca1 O10 109.4(3) . 2_755 ? OW3 Ca1 O10 78.3(2) . 2_755 ? OW5 Ca1 O10 78.8(2) 2_755 2_755 ? O4 Ca1 O10 61.94(14) . 2_755 ? Ca Ca1 O2 56.0(12) . . ? OW6 Ca1 O2 93.6(2) . . ? OW4 Ca1 O2 81.6(3) . . ? OW3 Ca1 O2 74.74(17) . . ? OW5 Ca1 O2 158.1(3) 2_755 . ? O4 Ca1 O2 56.62(14) . . ? O10 Ca1 O2 109.00(15) 2_755 . ? Ca Ca1 OW1A 121.7(12) . 2_755 ? OW6 Ca1 OW1A 59.6(3) . 2_755 ? OW4 Ca1 OW1A 129.8(4) . 2_755 ? OW3 Ca1 OW1A 71.1(3) . 2_755 ? OW5 Ca1 OW1A 61.8(3) 2_755 2_755 ? O4 Ca1 OW1A 150.7(4) . 2_755 ? O10 Ca1 OW1A 89.7(3) 2_755 2_755 ? O2 Ca1 OW1A 136.5(3) . 2_755 ? Ca Ca1 Be2 116.3(12) . 4_565 ? OW6 Ca1 Be2 178.5(2) . 4_565 ? OW4 Ca1 Be2 86.2(3) . 4_565 ? OW3 Ca1 Be2 91.0(2) . 4_565 ? OW5 Ca1 Be2 93.5(2) 2_755 4_565 ? O4 Ca1 Be2 31.24(15) . 4_565 ? O10 Ca1 Be2 31.49(15) 2_755 4_565 ? O2 Ca1 Be2 85.07(16) . 4_565 ? OW1A Ca1 Be2 121.1(4) 2_755 4_565 ? Ca Ca1 P1 72.1(12) . . ? OW6 Ca1 P1 121.9(2) . . ? OW4 Ca1 P1 76.8(2) . . ? OW3 Ca1 P1 81.97(15) . . ? OW5 Ca1 P1 141.0(2) 2_755 . ? O4 Ca1 P1 28.11(10) . . ? O10 Ca1 P1 83.77(12) 2_755 . ? O2 Ca1 P1 28.69(9) . . ? OW1A Ca1 P1 153.0(3) 2_755 . ? Be2 Ca1 P1 56.78(13) 4_565 . ? Ca Ca1 Ca2 81.9(12) . . ? OW6 Ca1 Ca2 20.5(2) . . ? OW4 Ca1 Ca2 104.4(2) . . ? OW3 Ca1 Ca2 85.61(19) . . ? OW5 Ca1 Ca2 73.6(2) 2_755 . ? O4 Ca1 Ca2 168.2(2) . . ? O10 Ca1 Ca2 129.4(2) 2_755 . ? O2 Ca1 Ca2 112.35(17) . . ? OW1A Ca1 Ca2 39.9(3) 2_755 . ? Be2 Ca1 Ca2 160.5(2) 4_565 . ? P1 Ca1 Ca2 141.05(16) . . ? Ca1 OW5 Ca 13.9(4) 2_745 2_745 ? Ca1 OW5 Ba1 121.4(3) 2_745 . ? Ca OW5 Ba1 132.4(5) 2_745 . ? Ca1 OW5 Ba 114.7(3) 2_745 . ? Ca OW5 Ba 126.8(5) 2_745 . ? Ba1 OW5 Ba 9.06(19) . . ? OW1A OW1B Ca2 85.8(15) . 2_745 ? OW1A OW1B Ba1 73(3) . . ? Ca2 OW1B Ba1 121.5(10) 2_745 . ? OW1A OW1B Ba 70(2) . . ? Ca2 OW1B Ba 128.3(11) 2_745 . ? Ba1 OW1B Ba 9.4(2) . . ? Ca OW4 Ca2 176.1(10) . 4_565 ? Ca OW4 Ca1 13.9(7) . . ? Ca2 OW4 Ca1 170.0(7) 4_565 . ? Ca2 OW2 Ba1 116.8(3) 1_455 . ? Ca2 OW2 Ba 121.6(3) 1_455 . ? Ba1 OW2 Ba 7.41(15) . . ? P4 O1 Be2 140.9(4) . . ? P4 O1 Ba 109.0(2) . . ? Be2 O1 Ba 103.7(3) . . ? P4 O1 Ba1 113.1(2) . . ? Be2 O1 Ba1 98.1(3) . . ? Ba O1 Ba1 6.33(17) . . ? P2 O3 Be4 140.5(4) . 3_656 ? P1 O4 Be2 142.8(4) . 4_565 ? P1 O4 Ca1 102.5(2) . . ? Be2 O4 Ca1 96.3(3) 4_565 . ? P1 O4 Ca 93.5(5) . . ? Be2 O4 Ca 110.2(6) 4_565 . ? Ca1 O4 Ca 15.2(5) . . ? P2 O5 Be2 147.3(4) . . ? P2 O5 Ba1 107.0(2) . . ? Be2 O5 Ba1 105.5(3) . . ? P2 O5 Ba 116.7(3) . . ? Be2 O5 Ba 95.8(4) . . ? Ba1 O5 Ba 9.7(2) . . ? P2 O6 Be1 143.3(4) . 4_566 ? P2 O6 Ca2 103.0(3) . 1_455 ? Be1 O6 Ca2 96.2(3) 4_566 1_455 ? P2 O7 Be4 146.7(4) . . ? P2 O7 Ca2 92.2(2) . 1_455 ? Be4 O7 Ca2 110.9(4) . 1_455 ? P2 O7 Ba1 95.93(19) . . ? Be4 O7 Ba1 101.7(3) . . ? Ca2 O7 Ba1 102.28(19) 1_455 . ? P1 O8 Be1 146.2(4) . . ? P1 O8 Ba1 112.2(2) . . ? Be1 O8 Ba1 101.0(3) . . ? P1 O8 Ba 102.5(3) . . ? Be1 O8 Ba 110.7(4) . . ? Ba1 O8 Ba 9.8(2) . . ? P1 O9 Be3 143.9(4) . 3_755 ? P4 O10 Be2 137.7(4) . 3_756 ? P4 O10 Ca1 127.5(2) . 2_745 ? Be2 O10 Ca1 94.8(3) 3_756 2_745 ? P4 O10 Ca 134.0(3) . 2_745 ? Be2 O10 Ca 88.3(4) 3_756 2_745 ? Ca1 O10 Ca 6.7(3) 2_745 2_745 ? P3 O11 Be1 148.9(4) . . ? P3 O11 Ba1 107.9(2) . . ? Be1 O11 Ba1 99.3(3) . . ? P3 O11 Ba 111.9(2) . . ? Be1 O11 Ba 94.4(3) . . ? Ba1 O11 Ba 5.70(11) . . ? P1 O2 Be3 137.9(4) . . ? P1 O2 Ca 100.6(5) . . ? Be3 O2 Ca 103.4(7) . . ? P1 O2 Ca1 94.5(2) . . ? Be3 O2 Ca1 115.1(3) . . ? Ca O2 Ca1 13.5(6) . . ? P1 O2 Ba 99.1(3) . . ? Be3 O2 Ba 101.3(3) . . ? Ca O2 Ba 115.0(5) . . ? Ca1 O2 Ba 104.57(19) . . ? P1 O2 Ba1 93.29(19) . . ? Be3 O2 Ba1 105.0(3) . . ? Ca O2 Ba1 117.8(5) . . ? Ca1 O2 Ba1 106.61(15) . . ? Ba O2 Ba1 6.00(17) . . ? P3 O12 Be1 136.7(4) . 3_655 ? P3 O12 Ca2 127.5(3) . 2_745 ? Be1 O12 Ca2 92.8(3) 3_655 2_745 ? P4 O13 Be3 150.9(4) . . ? P4 O13 Ba 88.4(2) . . ? Be3 O13 Ba 93.7(3) . . ? P4 O14 Be4 136.8(4) . 1_655 ? P3 O15 Be3 135.9(4) . 1_455 ? P3 O15 Ca 129.5(4) . 1_455 ? Be3 O15 Ca 85.6(4) 1_455 1_455 ? P3 O16 Be4 153.5(4) . . ? P3 O16 Ba1 94.4(2) . . ? Be4 O16 Ba1 99.1(3) . . ? Ca2 OW6 Ca 148.7(7) . . ? Ca2 OW6 Ca1 134.5(4) . . ? Ca OW6 Ca1 16.6(6) . . ? O12 Be1 O8 116.0(5) 3_655 . ? O12 Be1 O11 113.3(5) 3_655 . ? O8 Be1 O11 103.5(4) . . ? O12 Be1 O6 104.9(4) 3_655 4_565 ? O8 Be1 O6 109.6(4) . 4_565 ? O11 Be1 O6 109.5(4) . 4_565 ? O12 Be1 Ca2 56.2(3) 3_655 4_465 ? O8 Be1 Ca2 145.7(4) . 4_465 ? O11 Be1 Ca2 110.1(3) . 4_465 ? O6 Be1 Ca2 52.4(3) 4_565 4_465 ? O12 Be1 Ba1 143.4(4) 3_655 . ? O8 Be1 Ba1 51.9(2) . . ? O11 Be1 Ba1 53.3(2) . . ? O6 Be1 Ba1 111.7(3) 4_565 . ? Ca2 Be1 Ba1 155.2(3) 4_465 . ? O12 Be1 Ba 141.6(4) 3_655 . ? O8 Be1 Ba 45.1(3) . . ? O11 Be1 Ba 59.7(3) . . ? O6 Be1 Ba 113.0(3) 4_565 . ? Ca2 Be1 Ba 160.6(3) 4_465 . ? Ba1 Be1 Ba 6.79(13) . . ? O5 Be2 O4 111.8(4) . 4_566 ? O5 Be2 O10 118.2(4) . 3_756 ? O4 Be2 O10 104.5(4) 4_566 3_756 ? O5 Be2 O1 102.4(4) . . ? O4 Be2 O1 108.9(4) 4_566 . ? O10 Be2 O1 110.9(4) 3_756 . ? O5 Be2 Ca1 144.8(4) . 4_566 ? O4 Be2 Ca1 52.5(2) 4_566 4_566 ? O10 Be2 Ca1 53.7(3) 3_756 4_566 ? O1 Be2 Ca1 112.5(3) . 4_566 ? O5 Be2 Ba 56.1(3) . . ? O4 Be2 Ba 112.9(3) 4_566 . ? O10 Be2 Ba 141.4(4) 3_756 . ? O1 Be2 Ba 47.8(3) . . ? Ca1 Be2 Ba 154.4(3) 4_566 . ? O5 Be2 Ca 145.2(4) . 4_566 ? O4 Be2 Ca 43.7(4) 4_566 4_566 ? O10 Be2 Ca 63.6(4) 3_756 4_566 ? O1 Be2 Ca 109.1(4) . 4_566 ? Ca1 Be2 Ca 10.0(3) 4_566 4_566 ? Ba Be2 Ca 145.9(4) . 4_566 ? O5 Be2 Ba1 49.0(2) . . ? O4 Be2 Ba1 114.5(3) 4_566 . ? O10 Be2 Ba1 141.0(4) 3_756 . ? O1 Be2 Ba1 54.6(2) . . ? Ca1 Be2 Ba1 160.6(2) 4_566 . ? Ba Be2 Ba1 7.14(16) . . ? Ca Be2 Ba1 151.4(4) 4_566 . ? O15 Be3 O13 114.0(5) 1_655 . ? O15 Be3 O9 113.8(5) 1_655 3_755 ? O13 Be3 O9 103.4(4) . 3_755 ? O15 Be3 O2 105.9(4) 1_655 . ? O13 Be3 O2 107.6(4) . . ? O9 Be3 O2 112.2(5) 3_755 . ? O15 Be3 Ca 64.0(5) 1_655 . ? O13 Be3 Ca 106.9(4) . . ? O9 Be3 Ca 147.3(4) 3_755 . ? O2 Be3 Ca 46.4(4) . . ? O15 Be3 Ba 142.0(4) 1_655 . ? O13 Be3 Ba 59.5(3) . . ? O9 Be3 Ba 103.8(3) 3_755 . ? O2 Be3 Ba 52.0(2) . . ? Ca Be3 Ba 81.6(4) . . ? Ca1 OW3 Ca 12.2(4) . . ? Ca1 OW3 Ba 114.7(3) . . ? Ca OW3 Ba 104.9(5) . . ? Ca1 OW3 Ba1 119.3(2) . . ? Ca OW3 Ba1 110.2(4) . . ? Ba OW3 Ba1 7.57(19) . . ? OW1B OW1A Ca2 74.3(15) . 2_745 ? OW1B OW1A Ba 93(3) . . ? Ca2 OW1A Ba 132.9(10) 2_745 . ? OW1B OW1A Ba1 90(3) . . ? Ca2 OW1A Ba1 123.1(9) 2_745 . ? Ba OW1A Ba1 9.8(2) . . ? OW1B OW1A Ca1 160.9(19) . 2_745 ? Ca2 OW1A Ca1 88.3(8) 2_745 2_745 ? Ba OW1A Ca1 104.3(9) . 2_745 ? Ba1 OW1A Ca1 106.6(8) . 2_745 ? OW6 Ca2 OW4 109.1(5) . 4_566 ? OW6 Ca2 OW1B 95.0(8) . 2_755 ? OW4 Ca2 OW1B 73.3(8) 4_566 2_755 ? OW6 Ca2 OW2 83.1(3) . 1_655 ? OW4 Ca2 OW2 158.8(4) 4_566 1_655 ? OW1B Ca2 OW2 124.1(7) 2_755 1_655 ? OW6 Ca2 O6 145.6(4) . 1_655 ? OW4 Ca2 O6 69.6(3) 4_566 1_655 ? OW1B Ca2 O6 116.1(9) 2_755 1_655 ? OW2 Ca2 O6 90.4(3) 1_655 1_655 ? OW6 Ca2 OW1A 75.8(10) . 2_755 ? OW4 Ca2 OW1A 85.0(5) 4_566 2_755 ? OW1B Ca2 OW1A 19.9(4) 2_755 2_755 ? OW2 Ca2 OW1A 115.4(4) 1_655 2_755 ? O6 Ca2 OW1A 136.0(9) 1_655 2_755 ? OW6 Ca2 O12 144.2(4) . 2_755 ? OW4 Ca2 O12 103.7(4) 4_566 2_755 ? OW1B Ca2 O12 80.7(4) 2_755 2_755 ? OW2 Ca2 O12 70.7(3) 1_655 2_755 ? O6 Ca2 O12 60.9(2) 1_655 2_755 ? OW1A Ca2 O12 93.4(9) 2_755 2_755 ? OW6 Ca2 O7 89.7(3) . 1_655 ? OW4 Ca2 O7 86.8(4) 4_566 1_655 ? OW1B Ca2 O7 160.1(8) 2_755 1_655 ? OW2 Ca2 O7 75.7(2) 1_655 1_655 ? O6 Ca2 O7 56.00(18) 1_655 1_655 ? OW1A Ca2 O7 160.0(8) 2_755 1_655 ? O12 Ca2 O7 106.3(3) 2_755 1_655 ? OW6 Ca2 Be1 168.9(4) . 4_666 ? OW4 Ca2 Be1 80.3(3) 4_566 4_666 ? OW1B Ca2 Be1 93.2(7) 2_755 4_666 ? OW2 Ca2 Be1 86.1(3) 1_655 4_666 ? O6 Ca2 Be1 31.44(17) 1_655 4_666 ? OW1A Ca2 Be1 111.5(10) 2_755 4_666 ? O12 Ca2 Be1 31.04(17) 2_755 4_666 ? O7 Ca2 Be1 85.0(2) 1_655 4_666 ? OW6 Ca2 P2 118.2(3) . 1_655 ? OW4 Ca2 P2 79.1(3) 4_566 1_655 ? OW1B Ca2 P2 142.4(9) 2_755 1_655 ? OW2 Ca2 P2 79.8(2) 1_655 1_655 ? O6 Ca2 P2 27.71(12) 1_655 1_655 ? OW1A Ca2 P2 161.5(7) 2_755 1_655 ? O12 Ca2 P2 81.50(19) 2_755 1_655 ? O7 Ca2 P2 28.51(11) 1_655 1_655 ? Be1 Ca2 P2 56.74(16) 4_666 1_655 ? OW6 Ca2 Ca 16.4(4) . . ? OW4 Ca2 Ca 113.4(4) 4_566 . ? OW1B Ca2 Ca 81.5(9) 2_755 . ? OW2 Ca2 Ca 83.3(3) 1_655 . ? O6 Ca2 Ca 161.5(5) 1_655 . ? OW1A Ca2 Ca 61.7(10) 2_755 . ? O12 Ca2 Ca 131.7(3) 2_755 . ? O7 Ca2 Ca 105.6(4) 1_655 . ? Be1 Ca2 Ca 162.7(3) 4_666 . ? P2 Ca2 Ca 133.8(4) 1_655 . ? OW6 Ca2 Ca1 25.0(2) . . ? OW4 Ca2 Ca1 109.1(3) 4_566 . ? OW1B Ca2 Ca1 71.6(8) 2_755 . ? OW2 Ca2 Ca1 89.4(2) 1_655 . ? O6 Ca2 Ca1 170.4(3) 1_655 . ? OW1A Ca2 Ca1 51.8(9) 2_755 . ? O12 Ca2 Ca1 127.9(2) 2_755 . ? O7 Ca2 Ca1 114.7(2) 1_655 . ? Be1 Ca2 Ca1 158.0(3) 4_666 . ? P2 Ca2 Ca1 143.2(2) 1_655 . ? Ca Ca2 Ca1 9.9(3) . . ? O16 Be4 O7 105.3(5) . . ? O16 Be4 O14 116.5(5) . 1_455 ? O7 Be4 O14 108.0(5) . 1_455 ? O16 Be4 O3 103.5(5) . 3_656 ? O7 Be4 O3 111.7(5) . 3_656 ? O14 Be4 O3 111.8(5) 1_455 3_656 ? O16 Be4 Ba1 56.0(3) . . ? O7 Be4 Ba1 53.2(2) . . ? O14 Be4 Ba1 145.3(4) 1_455 . ? O3 Be4 Ba1 102.7(3) 3_656 . ? O1 Ba OW1A 100.7(9) . . ? O1 Ba O8 137.9(4) . . ? OW1A Ba O8 82.8(8) . . ? O1 Ba OW3 67.5(3) . . ? OW1A Ba OW3 141.7(5) . . ? O8 Ba OW3 83.80(19) . . ? O1 Ba O5 55.92(16) . . ? OW1A Ba O5 123.7(7) . . ? O8 Ba O5 150.7(3) . . ? OW3 Ba O5 81.14(19) . . ? O1 Ba O2 88.1(4) . . ? OW1A Ba O2 77.7(3) . . ? O8 Ba O2 51.25(15) . . ? OW3 Ba O2 65.9(2) . . ? O5 Ba O2 139.1(4) . . ? O1 Ba OW1B 115.7(6) . . ? OW1A Ba OW1B 16.9(4) . . ? O8 Ba OW1B 66.5(6) . . ? OW3 Ba OW1B 137.6(5) . . ? O5 Ba OW1B 138.0(6) . . ? O2 Ba OW1B 71.8(4) . . ? O1 Ba OW5 72.6(2) . . ? OW1A Ba OW5 59.1(6) . . ? O8 Ba OW5 137.5(3) . . ? OW3 Ba OW5 137.7(3) . . ? O5 Ba OW5 64.88(18) . . ? O2 Ba OW5 126.9(3) . . ? OW1B Ba OW5 73.3(6) . . ? O1 Ba O13 50.7(2) . . ? OW1A Ba O13 60.7(6) . . ? O8 Ba O13 99.5(3) . . ? OW3 Ba O13 86.5(4) . . ? O5 Ba O13 104.5(3) . . ? O2 Ba O13 52.2(2) . . ? OW1B Ba O13 70.2(4) . . ? OW5 Ba O13 78.9(2) . . ? O1 Ba OW2 118.8(2) . . ? OW1A Ba OW2 138.7(8) . . ? O8 Ba OW2 75.9(2) . . ? OW3 Ba OW2 70.7(2) . . ? O5 Ba OW2 75.4(2) . . ? O2 Ba OW2 112.87(18) . . ? OW1B Ba OW2 125.4(6) . . ? OW5 Ba OW2 119.8(4) . . ? O13 Ba OW2 157.1(3) . . ? O1 Ba O11 172.4(3) . . ? OW1A Ba O11 78.2(8) . . ? O8 Ba O11 49.63(18) . . ? OW3 Ba O11 118.0(2) . . ? O5 Ba O11 118.3(4) . . ? O2 Ba O11 98.94(16) . . ? OW1B Ba O11 64.5(4) . . ? OW5 Ba O11 100.7(3) . . ? O13 Ba O11 132.50(17) . . ? OW2 Ba O11 61.0(2) . . ? O1 Ba Be2 28.51(14) . . ? OW1A Ba Be2 119.0(9) . . ? O8 Ba Be2 151.8(3) . . ? OW3 Ba Be2 68.0(2) . . ? O5 Ba Be2 28.08(15) . . ? O2 Ba Be2 112.5(4) . . ? OW1B Ba Be2 135.9(6) . . ? OW5 Ba Be2 70.3(2) . . ? O13 Ba Be2 79.0(3) . . ? OW2 Ba Be2 94.49(19) . . ? O11 Ba Be2 146.3(4) . . ? Ca1 Ca OW4 121.7(16) . . ? Ca1 Ca OW6 100.1(13) . . ? OW4 Ca OW6 115.9(11) . . ? Ca1 Ca O2 110.5(15) . . ? OW4 Ca O2 99.4(8) . . ? OW6 Ca O2 109.2(8) . . ? Ca1 Ca O4 77.2(14) . . ? OW4 Ca O4 76.7(5) . . ? OW6 Ca O4 165.6(7) . . ? O2 Ca O4 59.8(3) . . ? Ca1 Ca OW5 59.8(11) . 2_755 ? OW4 Ca OW5 77.9(6) . 2_755 ? OW6 Ca OW5 85.9(5) . 2_755 ? O2 Ca OW5 163.9(9) . 2_755 ? O4 Ca OW5 104.4(7) . 2_755 ? Ca1 Ca OW3 49.4(10) . . ? OW4 Ca OW3 161.1(9) . . ? OW6 Ca OW3 83.0(5) . . ? O2 Ca OW3 73.2(4) . . ? O4 Ca OW3 84.7(6) . . ? OW5 Ca OW3 104.2(8) 2_755 . ? Ca1 Ca O15 163.8(14) . 1_655 ? OW4 Ca O15 73.8(9) . 1_655 ? OW6 Ca O15 74.6(7) . 1_655 ? O2 Ca O15 58.7(5) . 1_655 ? O4 Ca O15 104.0(6) . 1_655 ? OW5 Ca O15 133.6(8) 2_755 1_655 ? OW3 Ca O15 114.4(5) . 1_655 ? Ca1 Ca P1 95.9(14) . . ? OW4 Ca P1 86.3(5) . . ? OW6 Ca P1 138.6(7) . . ? O2 Ca P1 29.66(19) . . ? O4 Ca P1 30.22(17) . . ? OW5 Ca P1 134.6(7) 2_755 . ? OW3 Ca P1 79.0(4) . . ? O15 Ca P1 79.4(5) 1_655 . ? Ca1 Ca O10 26.0(10) . 2_755 ? OW4 Ca O10 101.9(8) . 2_755 ? OW6 Ca O10 126.0(9) . 2_755 ? O2 Ca O10 100.5(6) . 2_755 ? O4 Ca O10 53.2(5) . 2_755 ? OW5 Ca O10 65.1(6) 2_755 2_755 ? OW3 Ca O10 63.5(5) . 2_755 ? O15 Ca O10 156.6(5) 1_655 2_755 ? P1 Ca O10 77.3(5) . 2_755 ? Ca1 Ca Be3 135.5(14) . . ? OW4 Ca Be3 93.3(9) . . ? OW6 Ca Be3 85.9(7) . . ? O2 Ca Be3 30.2(3) . . ? O4 Ca Be3 86.4(5) . . ? OW5 Ca Be3 163.9(9) 2_755 . ? OW3 Ca Be3 88.5(4) . . ? O15 Ca Be3 30.4(3) 1_655 . ? P1 Ca Be3 56.8(3) . . ? O10 Ca Be3 130.6(5) 2_755 . ? Ca1 Ca Be2 53.8(12) . 4_565 ? OW4 Ca Be2 83.8(6) . 4_565 ? OW6 Ca Be2 153.9(11) . 4_565 ? O2 Ca Be2 82.4(5) . 4_565 ? O4 Ca Be2 26.1(3) . 4_565 ? OW5 Ca Be2 81.5(6) 2_755 4_565 ? OW3 Ca Be2 78.0(6) . 4_565 ? O15 Ca Be2 129.8(5) 1_655 4_565 ? P1 Ca Be2 54.4(3) . 4_565 ? O10 Ca Be2 28.1(2) 2_755 4_565 ? Be3 Ca Be2 111.2(4) . 4_565 ? _diffrn_measured_fraction_theta_max 0.884 _diffrn_reflns_theta_full 28.96 _diffrn_measured_fraction_theta_full 0.884 _refine_diff_density_max 1.777 _refine_diff_density_min -1.195 _refine_diff_density_rms 0.166