data_arrojadite-ba-na-b _audit_creation_date 2/04/2014 _audit_creation_method ";" Olex2 1.1 (compiled 2011.02.15 svn.r1672, GUI svn.r3494) ";" _chemical_name_common ? _chemical_name_systematic ";" ? ";" _chemical_formula_moiety '2(Al0.5 Ba0.5 Ca0.9679 Fe6 Na2.6725 O25 P6)' _chemical_formula_sum 'H3 Al Ba Ca Fe13 Na5 O50 P12' _chemical_formula_weight 2220.06 _chemical_melting_point ? _chemical_oxdiff_formula 'Ba Na5 Ca Fe13 Al P12 O50 H3' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H' 'H' 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.006 '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' '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' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'monoclinic' _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y, -z+1/2' 3 'x+1/2, y+1/2, z' 4 '-x+1/2, y+1/2, -z+1/2' 5 '-x, -y, -z' 6 'x, -y, z-1/2' 7 '-x+1/2, -y+1/2, -z' 8 'x+1/2, -y+1/2, z-1/2' _cell_length_a 16.4984(6) _cell_length_b 10.0228(3) _cell_length_c 24.6481(10) _cell_angle_alpha 90 _cell_angle_beta 105.850(4) _cell_angle_gamma 90 _cell_volume 3920.8(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4946 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.7186 _cell_measurement_theta_min 2.915 _exptl_absorpt_coefficient_mu 6.495 _exptl_absorpt_correction_T_max 0.911 _exptl_absorpt_correction_T_min 0.816 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ";" CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14/08/2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ";" _exptl_crystal_colour 'translucent intense yellow' _exptl_crystal_density_diffrn 3.761 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 4260 _exptl_crystal_size_max 0.1745 _exptl_crystal_size_mid 0.1507 _exptl_crystal_size_min 0.0793 _exptl_special_details ";" ? ";" _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_unetI/netI 0.0365 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 16452 _diffrn_reflns_theta_full 28.78 _diffrn_reflns_theta_max 28.78 _diffrn_reflns_theta_min 3.15 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 32.0175 _diffrn_measured_fraction_theta_full 0.9974 _diffrn_measured_fraction_theta_max 0.9765 _diffrn_measurement_details ";" #__ type_ start__ end____ width___ exp.time_ 1 omega -76 -4 1 100 omega____ theta____ kappa____ phi______ frames - -17.0723 -77 -150 72 #__ type_ start__ end____ width___ exp.time_ 2 omega -43 55 1 100 omega____ theta____ kappa____ phi______ frames - -17.0723 37 150 98 #__ type_ start__ end____ width___ exp.time_ 3 omega -6 24 1 100 omega____ theta____ kappa____ phi______ frames - -17.0723 -99 -90 30 #__ type_ start__ end____ width___ exp.time_ 4 omega -82 9 1 100 omega____ theta____ kappa____ phi______ frames - -17.0723 -37 -30 91 #__ type_ start__ end____ width___ exp.time_ 5 omega -17 23 1 100 omega____ theta____ kappa____ phi______ frames - -17.0723 -99 90 40 #__ type_ start__ end____ width___ exp.time_ 6 omega -37 20 1 100 omega____ theta____ kappa____ phi______ frames - -17.0723 57 -60 57 #__ type_ start__ end____ width___ exp.time_ 7 omega 53 79 1 100 omega____ theta____ kappa____ phi______ frames - 19.1036 -178 120 26 ";" _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0234571 _diffrn_orient_matrix_UB_12 0.0450116 _diffrn_orient_matrix_UB_13 -0.0205795 _diffrn_orient_matrix_UB_21 -0.0075236 _diffrn_orient_matrix_UB_22 0.0406217 _diffrn_orient_matrix_UB_23 0.0216809 _diffrn_orient_matrix_UB_31 0.0372864 _diffrn_orient_matrix_UB_32 0.0364859 _diffrn_orient_matrix_UB_33 0.0012174 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 3851 _reflns_number_total 4608 _reflns_odcompleteness_completeness 99.74 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ";" CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14/08/2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ";" _computing_data_collection ";" CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14/08/2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ";" _computing_data_reduction ";" CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14/08/2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ";" _computing_molecular_graphics ";" O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ";" _computing_publication_material ";" O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ";" _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'A short history of SHELX (Sheldrick, 2007)' _refine_diff_density_max 4.654 _refine_diff_density_min -3.393 _refine_diff_density_rms 0.291 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 392 _refine_ls_number_reflns 4608 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0688 _refine_ls_R_factor_gt 0.0581 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.468 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+130.0426P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1701 _refine_ls_wR_factor_ref 0.1802 _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. ";" _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 X5 Ba 0 -0.00168(8) 0.25 0.0329(2) Uani 1 2 d S . . M6 Fe 0.20415(7) -0.20051(11) 0.35194(4) 0.0143(2) Uani 1 1 d . . . M7 Fe 0.21882(7) 0.20516(12) 0.34291(5) 0.0177(3) Uani 1 1 d . . . M5 Fe 0.03372(7) -0.24503(10) 0.39977(4) 0.0121(2) Uani 1 1 d . . . M2 Fe 0.21148(7) -0.51064(10) 0.26772(5) 0.0145(3) Uani 1 1 d . . . M3 Fe 0.39391(9) -0.01540(13) 0.35984(6) 0.0274(3) Uani 1 1 d . . . M4 Fe 0.02189(7) 0.24995(11) 0.40296(5) 0.0176(3) Uani 1 1 d . . . P4 P 0.39786(11) 0.23255(17) 0.45188(7) 0.0094(3) Uani 1 1 d . . . P3 P 0.37355(11) -0.25214(17) 0.46097(7) 0.0088(3) Uani 1 1 d . . . P5 P 0.12974(11) -0.22550(18) 0.21279(7) 0.0099(3) Uani 1 1 d . . . P6 P 0.14283(12) 0.19998(18) 0.20541(8) 0.0117(4) Uani 1 1 d . . . P2 P 0.12956(11) 0.03269(18) 0.42316(8) 0.0098(3) Uani 1 1 d . . . Al Al 0 0 0.5 0.0075(6) Uani 1 2 d S . . M1 Ca 0.22108(13) -0.3939(2) 0.47407(10) 0.0344(8) Uani 0.968(9) 1 d P . . P1 P 0.11525(19) -0.5107(2) 0.36780(15) 0.0149(6) Uani 0.75 1 d P . . X1 Na 0.2332(2) 0.2781(3) 0.48556(14) 0.0219(11) Uani 1.000(14) 1 d . . . O18 O 0.1316(3) -0.1751(5) 0.2714(2) 0.0153(10) Uani 1 1 d . . . O21 O 0.0583(3) 0.1541(5) 0.1657(2) 0.0159(11) Uani 1 1 d . . . X2 Na 0.1352(4) -0.0167(4) 0.11998(17) 0.0481(14) Uani 1 1 d . . . X3 Na 0.5 0 0.5 0.0274(12) Uani 1 2 d S . . O15 O 0.4037(3) 0.1856(5) 0.5117(2) 0.0155(10) Uani 1 1 d . . . O9 O 0.4165(3) -0.1667(5) 0.4251(2) 0.0133(10) Uani 1 1 d . . . O1 O 0.0258(3) 0.4371(5) 0.3680(2) 0.0151(10) Uani 1 1 d . . . O22 O -0.1503(4) 0.1438(6) 0.2360(2) 0.0229(12) Uani 1 1 d . . . O4 O 0.1817(5) 0.4563(9) 0.4232(4) 0.051(2) Uani 1 1 d . . . O7 O 0.1285(3) 0.1572(5) 0.3855(2) 0.0159(11) Uani 1 1 d . . . O19 O 0.1357(4) -0.3796(5) 0.2108(2) 0.0194(12) Uani 1 1 d . . . O25 O 0.2703(3) -0.0024(5) 0.3630(2) 0.0137(10) Uani 1 1 d . . . O16 O 0.3059(3) 0.2648(5) 0.4222(2) 0.0170(11) Uani 1 1 d . . . O10 O 0.4046(3) -0.3961(5) 0.4634(2) 0.0110(10) Uani 1 1 d . . . O11 O 0.3914(3) -0.1893(5) 0.5206(2) 0.0147(10) Uani 1 1 d . . . O20 O 0.2053(3) -0.1663(5) 0.1945(2) 0.0152(10) Uani 1 1 d . . . O23 O 0.1475(3) 0.3537(5) 0.2059(2) 0.0156(11) Uani 1 1 d . . . O14 O 0.4353(3) 0.1277(5) 0.4200(2) 0.0121(10) Uani 1 1 d . . . O8 O 0.2115(3) 0.0348(6) 0.4707(3) 0.0217(12) Uani 1 1 d . . . O12 O 0.2771(3) -0.2527(5) 0.4362(2) 0.0148(10) Uani 1 1 d . . . O13 O 0.4537(3) 0.3574(5) 0.4517(2) 0.0116(10) Uani 1 1 d . . . O17 O 0.0486(3) -0.1749(5) 0.1717(2) 0.0145(10) Uani 1 1 d . . . O6 O 0.1186(3) -0.0962(5) 0.3894(2) 0.0163(11) Uani 1 1 d . . . O5 O 0.0510(3) 0.0567(5) 0.4451(2) 0.0101(9) Uani 1 1 d . . . O2 O 0.1129(3) -0.3605(5) 0.3630(2) 0.0150(10) Uani 1 1 d . . . O24 O 0.2170(3) 0.1443(6) 0.1842(2) 0.0182(11) Uani 1 1 d . . . O3 O 0.1464(4) -0.5800(6) 0.3237(3) 0.0301(15) Uani 1 1 d . . . P1X P 0.0793(5) -0.4975(6) 0.3342(3) 0.0058(12) Uani 0.25 1 d P . . X4 Na 0 -0.628(2) 0.25 0.051(8) Uiso 0.34(3) 2 d SP . . 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 X5 0.0197(4) 0.0335(5) 0.0501(6) 0 0.0174(4) 0 M6 0.0145(5) 0.0161(5) 0.0119(5) -0.0007(4) 0.0030(4) 0.0012(4) M7 0.0154(5) 0.0233(6) 0.0144(6) 0.0011(4) 0.0040(4) -0.0052(4) M5 0.0106(5) 0.0132(5) 0.0123(5) 0.0005(4) 0.0029(4) 0.0005(4) M2 0.0160(6) 0.0128(5) 0.0138(5) 0.0003(4) 0.0028(4) -0.0004(4) M3 0.0277(7) 0.0254(7) 0.0285(7) -0.0005(5) 0.0066(6) -0.0001(5) M4 0.0179(6) 0.0155(6) 0.0200(6) 0.0016(4) 0.0065(4) 0.0019(4) P4 0.0101(8) 0.0077(8) 0.0101(8) -0.0013(6) 0.0025(6) -0.0004(6) P3 0.0080(8) 0.0090(8) 0.0100(8) 0.0010(6) 0.0033(6) 0.0008(6) P5 0.0113(8) 0.0089(8) 0.0086(8) 0.0000(6) 0.0012(6) 0.0002(6) P6 0.0133(8) 0.0082(8) 0.0115(9) 0.0001(6) -0.0001(7) 0.0001(6) P2 0.0079(8) 0.0094(8) 0.0131(9) 0.0015(7) 0.0045(6) 0.0010(6) Al 0.0077(13) 0.0070(13) 0.0081(14) 0.0000(10) 0.0026(11) 0.0001(9) M1 0.0249(11) 0.0374(13) 0.0469(14) 0.0237(10) 0.0201(9) 0.0140(8) P1 0.0150(13) 0.0124(12) 0.0218(17) -0.0024(10) 0.0124(13) -0.0016(9) X1 0.021(2) 0.022(2) 0.032(2) -0.0184(14) 0.0218(16) -0.0150(13) O18 0.021(3) 0.015(3) 0.010(2) -0.0013(19) 0.003(2) 0.003(2) O21 0.017(3) 0.012(2) 0.016(3) 0.002(2) 0.000(2) -0.003(2) X2 0.086(4) 0.0159(18) 0.022(2) 0.0025(15) -0.020(2) -0.0094(19) X3 0.037(3) 0.013(2) 0.024(3) 0.0013(18) -0.006(2) 0.0043(18) O15 0.022(3) 0.014(3) 0.010(2) 0.0007(19) 0.005(2) -0.003(2) O9 0.014(2) 0.013(2) 0.016(3) 0.0028(19) 0.008(2) 0.0012(19) O1 0.017(3) 0.012(2) 0.020(3) 0.002(2) 0.012(2) -0.0005(19) O22 0.031(3) 0.019(3) 0.015(3) -0.005(2) -0.001(2) 0.009(2) O4 0.033(4) 0.044(5) 0.067(6) 0.011(4) 0.001(4) 0.003(4) O7 0.014(3) 0.015(3) 0.023(3) 0.007(2) 0.012(2) 0.0026(19) O19 0.028(3) 0.008(2) 0.017(3) 0.000(2) -0.004(2) 0.002(2) O25 0.008(2) 0.015(3) 0.018(3) -0.0014(19) 0.004(2) -0.0012(17) O16 0.009(2) 0.019(3) 0.020(3) -0.001(2) -0.001(2) -0.0011(19) O10 0.012(2) 0.008(2) 0.012(2) -0.0010(18) 0.0014(19) 0.0001(18) O11 0.015(2) 0.017(3) 0.011(2) -0.002(2) 0.0008(19) 0.005(2) O20 0.012(2) 0.017(3) 0.017(3) 0.001(2) 0.005(2) -0.002(2) O23 0.021(3) 0.010(2) 0.012(3) -0.0002(19) -0.002(2) 0.000(2) O14 0.013(2) 0.007(2) 0.017(3) -0.0051(19) 0.0054(19) 0.0008(18) O8 0.009(3) 0.033(3) 0.020(3) 0.004(2) 0.000(2) -0.001(2) O12 0.007(2) 0.014(2) 0.023(3) 0.006(2) 0.003(2) 0.0012(18) O13 0.012(2) 0.012(2) 0.012(2) -0.0011(19) 0.0052(19) -0.0008(18) O17 0.012(2) 0.013(2) 0.016(3) 0.000(2) -0.0006(19) 0.0021(19) O6 0.015(3) 0.012(2) 0.026(3) -0.004(2) 0.013(2) -0.0010(19) O5 0.009(2) 0.012(2) 0.012(2) 0.0000(18) 0.0062(18) 0.0016(18) O2 0.016(3) 0.010(2) 0.019(3) -0.002(2) 0.007(2) -0.0024(19) O24 0.014(3) 0.018(3) 0.021(3) -0.002(2) 0.003(2) 0.002(2) O3 0.041(4) 0.017(3) 0.046(4) -0.012(3) 0.035(3) -0.008(3) P1X 0.007(3) 0.007(3) 0.004(3) 0.000(2) 0.003(3) 0.000(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 X5 P5 3.3952(19) . ? X5 P5 3.3952(19) 2 ? X5 P6 3.5015(19) . ? X5 P6 3.5015(19) 2 ? X5 O18 2.718(5) . ? X5 O18 2.718(5) 2 ? X5 O21 2.961(5) . ? X5 O21 2.961(5) 2 ? X5 O22 2.815(6) 2 ? X5 O22 2.815(6) . ? X5 O17 2.868(5) 2 ? X5 O17 2.868(5) . ? M6 M1 3.527(2) . ? M6 O18 2.035(5) . ? M6 O25 2.247(5) . ? M6 O12 2.161(5) . ? M6 O6 2.157(5) . ? M6 O2 2.266(5) . ? M6 O24 2.354(6) 4_545 ? M7 X1 3.535(4) . ? M7 O22 2.059(6) 2 ? M7 O7 2.098(5) . ? M7 O25 2.251(5) . ? M7 O16 2.169(5) . ? M7 O20 2.169(5) 4 ? M5 M1 3.470(2) . ? M5 X2 3.536(5) 2 ? M5 O11 2.118(5) 7_546 ? M5 O14 2.225(5) 3_445 ? M5 O13 2.314(5) 3_445 ? M5 O17 2.033(5) 2 ? M5 O6 2.108(5) . ? M5 O2 2.125(5) . ? M2 X2 3.200(4) 4_545 ? M2 O19 2.073(5) . ? M2 O20 2.119(5) 4_545 ? M2 O23 2.099(5) 1_545 ? M2 O24 2.108(6) 4_545 ? M2 O3 2.086(6) . ? M2 X4 3.595(7) . ? M3 X3 3.4235(15) . ? M3 O9 2.168(5) . ? M3 O1 2.183(5) 3_545 ? M3 O19 2.158(6) 4 ? M3 O25 2.066(5) . ? M3 O23 2.053(5) 4_545 ? M3 O14 2.041(5) . ? M4 P2 2.768(2) . ? M4 X1 3.535(4) . ? M4 O21 2.078(5) 2 ? M4 X3 3.5503(11) 3_455 ? M4 O15 2.222(5) 7_556 ? M4 O9 2.130(5) 3_455 ? M4 O1 2.072(5) . ? M4 O7 2.136(5) . ? M4 O5 2.188(5) . ? P4 X1 3.084(4) . ? P4 X1 2.981(4) 7_556 ? P4 X2 3.037(4) 4 ? P4 X3 2.9304(17) . ? P4 O15 1.526(5) . ? P4 O16 1.528(5) . ? P4 O14 1.540(5) . ? P4 O13 1.554(5) . ? P3 M1 2.917(3) 7_546 ? P3 M1 2.982(3) . ? P3 X2 3.298(4) 4_545 ? P3 X3 3.2508(17) . ? P3 O9 1.536(5) . ? P3 O10 1.527(5) . ? P3 O11 1.552(5) . ? P3 O12 1.541(5) . ? P5 O18 1.522(5) . ? P5 X2 3.120(5) . ? P5 O19 1.549(5) . ? P5 O20 1.555(5) . ? P5 O17 1.528(5) . ? P6 O21 1.538(5) . ? P6 X2 3.004(5) . ? P6 O22 1.523(6) 2 ? P6 O23 1.542(5) . ? P6 O24 1.559(6) . ? P6 X4 3.338(11) 1_565 ? P2 M1 3.319(3) 7_546 ? P2 X1 3.318(4) 7_556 ? P2 X1 3.146(4) . ? P2 O7 1.553(5) . ? P2 O8 1.528(6) . ? P2 O6 1.521(5) . ? P2 O5 1.553(5) . ? Al X2 3.185(4) 2 ? Al X2 3.185(4) 6_556 ? Al O10 1.898(5) 3_455 ? Al O10 1.898(5) 7_546 ? Al O13 1.884(5) 7_556 ? Al O13 1.884(5) 3_445 ? Al O5 1.867(5) . ? Al O5 1.867(5) 5_556 ? M1 P3 2.917(3) 7_546 ? M1 M1 3.194(5) 7_546 ? M1 P1 2.963(4) . ? M1 X1 3.301(4) 1_545 ? M1 O4 1.950(10) 1_545 ? M1 O10 3.109(5) . ? M1 O11 2.071(5) 7_546 ? M1 O8 2.063(6) 7_546 ? M1 O12 2.648(6) 7_546 ? M1 O12 2.049(5) . ? M1 O2 2.849(6) . ? P1 O1 1.567(6) 1_545 ? P1 O4 1.536(9) 1_545 ? P1 O2 1.509(6) . ? P1 O3 1.495(6) . ? P1 P1X 0.887(8) . ? P1 X4 3.228(9) . ? X1 P4 2.980(4) 7_556 ? X1 X1 0.957(7) 7_556 ? X1 O15 2.306(6) 7_556 ? X1 O15 2.864(7) . ? X1 O4 2.358(9) . ? X1 O7 2.865(7) . ? X1 O16 2.565(7) 7_556 ? X1 O16 2.219(6) . ? X1 O8 2.477(7) . ? X1 O8 2.231(7) 7_556 ? O21 M4 2.078(5) 2 ? O21 X2 2.569(8) . ? X2 M2 3.200(4) 4 ? X2 P4 3.037(4) 4_545 ? X2 Al 3.185(4) 2 ? X2 O16 2.714(7) 4_545 ? X2 O10 2.319(6) 4 ? X2 O20 2.407(6) . ? X2 O13 2.334(6) 4_545 ? X2 O17 2.679(8) . ? X2 O24 2.401(7) . ? X3 P4 2.9304(17) 5_656 ? X3 P3 3.2509(17) 5_656 ? X3 O15 2.514(5) . ? X3 O15 2.514(5) 5_656 ? X3 O9 2.589(5) 5_656 ? X3 O9 2.589(5) . ? X3 O11 2.751(6) 5_656 ? X3 O11 2.751(6) . ? X3 O14 2.349(5) . ? X3 O14 2.349(5) 5_656 ? O15 M4 2.222(5) 7_556 ? O15 X1 2.306(6) 7_556 ? O9 M4 2.130(5) 3_545 ? O1 M3 2.183(5) 3_455 ? O1 P1 1.567(6) 1_565 ? O1 P1X 1.518(8) 1_565 ? O1 X4 2.898(7) 1_565 ? O22 M7 2.059(6) 2 ? O22 P6 1.523(6) 2 ? O4 M1 1.950(10) 1_565 ? O4 P1 1.536(9) 1_565 ? O19 M3 2.158(6) 4_545 ? O16 X1 2.565(7) 7_556 ? O16 X2 2.714(7) 4 ? O10 Al 1.898(5) 3_545 ? O10 X2 2.319(6) 4_545 ? O11 M5 2.118(5) 7_546 ? O11 M1 2.071(5) 7_546 ? O20 M7 2.169(5) 4_545 ? O20 M2 2.119(5) 4 ? O23 M2 2.099(5) 1_565 ? O23 M3 2.053(5) 4 ? O23 X4 2.929(6) 1_565 ? O14 M5 2.225(5) 3 ? O8 M1 2.063(6) 7_546 ? O8 X1 2.231(7) 7_556 ? O12 M1 2.648(6) 7_546 ? O13 M5 2.314(5) 3 ? O13 Al 1.884(5) 3 ? O13 X2 2.334(6) 4 ? O17 M5 2.033(5) 2 ? O2 P1X 1.576(8) . ? O24 M6 2.354(6) 4 ? O24 M2 2.108(6) 4 ? O3 P1X 1.461(9) . ? O3 X4 2.641(8) . ? P1X O1 1.518(8) 1_545 ? P1X X4 2.500(14) . ? X4 P6 3.338(11) 2_545 ? X4 P6 3.338(11) 1_545 ? X4 P1 3.228(9) 2 ? X4 O1 2.898(7) 1_545 ? X4 O1 2.898(7) 2_545 ? X4 O23 2.929(6) 2_545 ? X4 O23 2.929(6) 1_545 ? X4 O3 2.641(8) 2 ? X4 P1X 2.500(14) 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 P5 X5 P5 97.29(6) 2 . ? P5 X5 P6 76.62(4) 2 2 ? P5 X5 P6 173.80(5) . 2 ? P5 X5 P6 173.80(5) 2 . ? P5 X5 P6 76.62(4) . . ? P6 X5 P6 109.49(6) 2 . ? O18 X5 P5 25.93(11) 2 2 ? O18 X5 P5 25.93(11) . . ? O18 X5 P5 93.11(12) 2 . ? O18 X5 P5 93.11(12) . 2 ? O18 X5 P6 81.93(12) 2 2 ? O18 X5 P6 151.49(11) . 2 ? O18 X5 P6 81.93(12) . . ? O18 X5 P6 151.49(11) 2 . ? O18 X5 O18 100.5(2) . 2 ? O18 X5 O21 126.63(15) 2 . ? O18 X5 O21 94.47(15) . . ? O18 X5 O21 126.63(15) . 2 ? O18 X5 O21 94.47(15) 2 2 ? O18 X5 O22 170.11(18) 2 2 ? O18 X5 O22 71.19(17) 2 . ? O18 X5 O22 71.19(17) . 2 ? O18 X5 O22 170.11(18) . . ? O18 X5 O17 52.28(15) . . ? O18 X5 O17 52.28(15) 2 2 ? O18 X5 O17 80.66(15) . 2 ? O18 X5 O17 80.66(15) 2 . ? O21 X5 P5 152.55(10) . 2 ? O21 X5 P5 79.01(11) 2 2 ? O21 X5 P5 152.55(10) 2 . ? O21 X5 P5 79.01(11) . . ? O21 X5 P6 25.85(10) 2 2 ? O21 X5 P6 106.92(11) . 2 ? O21 X5 P6 106.93(11) 2 . ? O21 X5 P6 25.85(10) . . ? O21 X5 O21 116.3(2) . 2 ? O22 X5 P5 155.27(12) 2 2 ? O22 X5 P5 77.08(13) . 2 ? O22 X5 P5 77.08(13) 2 . ? O22 X5 P5 155.27(12) . . ? O22 X5 P6 107.94(14) 2 2 ? O22 X5 P6 25.01(12) . 2 ? O22 X5 P6 107.94(14) . . ? O22 X5 P6 25.01(12) 2 . ? O22 X5 O21 94.86(17) . . ? O22 X5 O21 50.86(15) 2 . ? O22 X5 O21 50.86(15) . 2 ? O22 X5 O21 94.86(17) 2 2 ? O22 X5 O22 117.6(3) . 2 ? O22 X5 O17 89.85(17) 2 . ? O22 X5 O17 129.03(15) . . ? O22 X5 O17 129.03(15) 2 2 ? O22 X5 O17 89.85(17) . 2 ? O17 X5 P5 95.43(11) . 2 ? O17 X5 P5 26.58(10) 2 2 ? O17 X5 P5 26.58(10) . . ? O17 X5 P5 95.43(11) 2 . ? O17 X5 P6 153.68(10) . 2 ? O17 X5 P6 78.60(11) 2 2 ? O17 X5 P6 153.68(10) 2 . ? O17 X5 P6 78.60(11) . . ? O17 X5 O21 174.37(15) . 2 ? O17 X5 O21 174.38(15) 2 . ? O17 X5 O21 69.09(15) 2 2 ? O17 X5 O21 69.09(15) . . ? O17 X5 O17 105.5(2) . 2 ? O18 M6 M1 142.17(17) . . ? O18 M6 O25 98.3(2) . . ? O18 M6 O12 173.1(2) . . ? O18 M6 O6 94.5(2) . . ? O18 M6 O2 88.5(2) . . ? O18 M6 O24 87.2(2) . 4_545 ? O25 M6 M1 117.34(15) . . ? O25 M6 O2 158.0(2) . . ? O25 M6 O24 109.25(19) . 4_545 ? O12 M6 M1 32.14(14) . . ? O12 M6 O25 88.4(2) . . ? O12 M6 O2 85.8(2) . . ? O12 M6 O24 89.1(2) . 4_545 ? O6 M6 M1 79.00(16) . . ? O6 M6 O25 82.68(19) . . ? O6 M6 O12 87.9(2) . . ? O6 M6 O2 75.96(19) . . ? O6 M6 O24 167.6(2) . 4_545 ? O2 M6 M1 53.73(14) . . ? O2 M6 O24 91.84(19) . 4_545 ? O24 M6 M1 92.13(14) 4_545 . ? O22 M7 X1 150.64(19) 2 . ? O22 M7 O7 97.0(2) 2 . ? O22 M7 O25 90.5(2) 2 . ? O22 M7 O16 172.3(2) 2 . ? O22 M7 O20 90.5(2) 2 4 ? O7 M7 X1 54.14(17) . . ? O7 M7 O25 87.4(2) . . ? O7 M7 O16 90.0(2) . . ? O7 M7 O20 156.8(2) . 4 ? O25 M7 X1 93.04(16) . . ? O16 M7 X1 36.82(16) . . ? O16 M7 O25 86.5(2) . . ? O16 M7 O20 84.3(2) . 4 ? O20 M7 X1 114.20(16) 4 . ? O20 M7 O25 114.6(2) 4 . ? M1 M5 X2 154.96(8) . 2 ? O11 M5 M1 33.62(14) 7_546 . ? O11 M5 X2 124.56(16) 7_546 2 ? O11 M5 O14 83.8(2) 7_546 3_445 ? O11 M5 O13 84.40(19) 7_546 3_445 ? O11 M5 O2 87.4(2) 7_546 . ? O14 M5 M1 103.56(14) 3_445 . ? O14 M5 X2 78.81(16) 3_445 2 ? O14 M5 O13 64.49(17) 3_445 3_445 ? O13 M5 M1 117.36(14) 3_445 . ? O13 M5 X2 40.69(15) 3_445 2 ? O17 M5 M1 153.34(16) 2 . ? O17 M5 X2 48.86(17) 2 2 ? O17 M5 O11 173.0(2) 2 7_546 ? O17 M5 O14 92.1(2) 2 3_445 ? O17 M5 O13 88.8(2) 2 3_445 ? O17 M5 O6 87.6(2) 2 . ? O17 M5 O2 99.3(2) 2 . ? O6 M5 M1 80.96(16) . . ? O6 M5 X2 92.88(17) . 2 ? O6 M5 O11 95.4(2) . 7_546 ? O6 M5 O14 169.05(19) . 3_445 ? O6 M5 O13 104.56(19) . 3_445 ? O6 M5 O2 80.1(2) . . ? O2 M5 M1 55.08(15) . . ? O2 M5 X2 147.95(17) . 2 ? O2 M5 O14 110.74(19) . 3_445 ? O2 M5 O13 170.9(2) . 3_445 ? X2 M2 X4 127.62(15) 4_545 . ? O19 M2 X2 141.78(17) . 4_545 ? O19 M2 O20 164.3(2) . 4_545 ? O19 M2 O23 80.1(2) . 1_545 ? O19 M2 O24 93.2(2) . 4_545 ? O19 M2 O3 109.5(3) . . ? O19 M2 X4 74.9(3) . . ? O20 M2 X2 48.79(16) 4_545 4_545 ? O20 M2 X4 107.6(3) 4_545 . ? O23 M2 X2 137.50(16) 1_545 4_545 ? O23 M2 O20 88.8(2) 1_545 4_545 ? O23 M2 O24 168.1(2) 1_545 4_545 ? O23 M2 X4 54.6(2) 1_545 . ? O24 M2 X2 48.64(17) 4_545 4_545 ? O24 M2 O20 95.7(2) 4_545 4_545 ? O24 M2 X4 133.3(3) 4_545 . ? O3 M2 X2 81.3(2) . 4_545 ? O3 M2 O20 81.5(2) . 4_545 ? O3 M2 O23 90.9(2) . 1_545 ? O3 M2 O24 100.6(2) . 4_545 ? O3 M2 X4 46.6(2) . . ? O9 M3 X3 49.12(14) . . ? O9 M3 O1 79.25(19) . 3_545 ? O1 M3 X3 72.20(15) 3_545 . ? O19 M3 X3 136.57(15) 4 . ? O19 M3 O9 174.3(2) 4 . ? O19 M3 O1 102.3(2) 4 3_545 ? O25 M3 X3 101.32(16) . . ? O25 M3 O9 89.3(2) . . ? O25 M3 O1 168.4(2) . 3_545 ? O25 M3 O19 89.0(2) . 4 ? O23 M3 X3 142.57(15) 4_545 . ? O23 M3 O9 95.3(2) 4_545 . ? O23 M3 O1 92.4(2) 4_545 3_545 ? O23 M3 O19 79.2(2) 4_545 4 ? O23 M3 O25 87.2(2) 4_545 . ? O14 M3 X3 42.11(15) . . ? O14 M3 O9 89.8(2) . . ? O14 M3 O1 87.6(2) . 3_545 ? O14 M3 O19 95.7(2) . 4 ? O14 M3 O25 93.8(2) . . ? O14 M3 O23 174.8(2) . 4_545 ? P2 M4 X1 58.38(7) . . ? P2 M4 X3 127.77(5) . 3_455 ? X1 M4 X3 79.71(6) . 3_455 ? O21 M4 P2 91.00(15) 2 . ? O21 M4 X1 144.53(16) 2 . ? O21 M4 X3 135.74(15) 2 3_455 ? O21 M4 O15 165.9(2) 2 7_556 ? O21 M4 O9 90.5(2) 2 3_455 ? O21 M4 O7 90.6(2) 2 . ? O21 M4 O5 89.2(2) 2 . ? O15 M4 P2 84.07(15) 7_556 . ? O15 M4 X1 39.53(15) 7_556 . ? O15 M4 X3 44.66(14) 7_556 3_455 ? O9 M4 P2 142.27(15) 3_455 . ? O9 M4 X1 124.49(16) 3_455 . ? O9 M4 X3 46.36(14) 3_455 3_455 ? O9 M4 O15 85.5(2) 3_455 7_556 ? O9 M4 O7 176.1(2) 3_455 . ? O9 M4 O5 108.31(19) 3_455 . ? O1 M4 P2 134.06(15) . . ? O1 M4 X1 91.68(17) . . ? O1 M4 O21 99.5(2) . 2 ? O1 M4 X3 70.21(15) . 3_455 ? O1 M4 O15 93.3(2) . 7_556 ? O1 M4 O9 82.6(2) . 3_455 ? O1 M4 O7 100.9(2) . . ? O1 M4 O5 166.1(2) . . ? O7 M4 P2 33.92(14) . . ? O7 M4 X1 54.12(16) . . ? O7 M4 X3 133.19(16) . 3_455 ? O7 M4 O15 92.6(2) . 7_556 ? O7 M4 O5 67.93(18) . . ? O5 M4 P2 34.04(12) . . ? O5 M4 X1 75.13(14) . . ? O5 M4 X3 110.79(13) . 3_455 ? O5 M4 O15 79.36(19) . 7_556 ? X1 P4 X1 18.06(13) 7_556 . ? X1 P4 X2 106.92(14) 7_556 4 ? X2 P4 X1 90.19(14) 4 . ? X3 P4 X1 117.40(9) . . ? X3 P4 X1 100.39(9) . 7_556 ? X3 P4 X2 152.39(14) . 4 ? O15 P4 X1 67.2(2) . . ? O15 P4 X1 49.6(2) . 7_556 ? O15 P4 X2 140.6(2) . 4 ? O15 P4 X3 59.1(2) . . ? O15 P4 O16 108.7(3) . . ? O15 P4 O14 110.8(3) . . ? O15 P4 O13 111.7(3) . . ? O16 P4 X1 42.8(2) . . ? O16 P4 X1 59.4(2) . 7_556 ? O16 P4 X2 63.2(2) . 4 ? O16 P4 X3 138.4(2) . . ? O16 P4 O14 112.6(3) . . ? O16 P4 O13 109.9(3) . . ? O14 P4 X1 138.1(2) . . ? O14 P4 X1 133.6(2) . 7_556 ? O14 P4 X2 107.5(2) . 4 ? O14 P4 X3 52.9(2) . . ? O14 P4 O13 103.1(3) . . ? O13 P4 X1 116.6(2) . . ? O13 P4 X1 123.0(2) . 7_556 ? O13 P4 X2 49.0(2) . 4 ? O13 P4 X3 111.5(2) . . ? M1 P3 M1 65.54(9) 7_546 . ? M1 P3 X2 77.49(12) . 4_545 ? M1 P3 X2 142.55(13) 7_546 4_545 ? M1 P3 X3 81.02(6) 7_546 . ? M1 P3 X3 146.14(8) . . ? X3 P3 X2 136.28(12) . 4_545 ? O9 P3 M1 149.7(2) . . ? O9 P3 M1 115.9(2) . 7_546 ? O9 P3 X2 92.9(2) . 4_545 ? O9 P3 X3 51.5(2) . . ? O9 P3 O11 108.7(3) . . ? O9 P3 O12 111.3(3) . . ? O10 P3 M1 80.1(2) . . ? O10 P3 M1 132.6(2) . 7_546 ? O10 P3 X2 39.0(2) . 4_545 ? O10 P3 X3 122.8(2) . . ? O10 P3 O9 110.3(3) . . ? O10 P3 O11 111.8(3) . . ? O10 P3 O12 108.1(3) . . ? O11 P3 M1 42.9(2) . 7_546 ? O11 P3 M1 92.2(2) . . ? O11 P3 X2 149.9(2) . 4_545 ? O11 P3 X3 57.6(2) . . ? O12 P3 M1 39.7(2) . . ? O12 P3 M1 64.5(2) . 7_546 ? O12 P3 X2 83.6(2) . 4_545 ? O12 P3 X3 129.0(2) . . ? O12 P3 O11 106.5(3) . . ? O18 P5 X5 51.3(2) . . ? O18 P5 X2 118.4(2) . . ? O18 P5 O19 112.0(3) . . ? O18 P5 O20 109.8(3) . . ? O18 P5 O17 107.8(3) . . ? X2 P5 X5 84.36(11) . . ? O19 P5 X5 135.8(2) . . ? O19 P5 X2 129.1(3) . . ? O19 P5 O20 108.0(3) . . ? O20 P5 X5 116.2(2) . . ? O20 P5 X2 49.1(2) . . ? O17 P5 X5 57.1(2) . . ? O17 P5 X2 59.1(2) . . ? O17 P5 O19 111.2(3) . . ? O17 P5 O20 107.9(3) . . ? O21 P6 X5 57.0(2) . . ? O21 P6 X2 58.8(2) . . ? O21 P6 O23 109.8(3) . . ? O21 P6 O24 109.8(3) . . ? O21 P6 X4 76.4(3) . 1_565 ? X2 P6 X5 84.25(11) . . ? X2 P6 X4 134.9(2) . 1_565 ? O22 P6 X5 51.4(2) 2 . ? O22 P6 O21 108.4(3) 2 . ? O22 P6 X2 112.0(3) 2 . ? O22 P6 O23 111.7(3) 2 . ? O22 P6 O24 108.5(3) 2 . ? O22 P6 X4 76.1(3) 2 1_565 ? O23 P6 X5 127.6(2) . . ? O23 P6 X2 136.1(2) . . ? O23 P6 O24 108.6(3) . . ? O23 P6 X4 61.3(4) . 1_565 ? O24 P6 X5 123.8(2) . . ? O24 P6 X2 52.6(2) . . ? O24 P6 X4 169.8(4) . 1_565 ? X4 P6 X5 66.3(3) 1_565 . ? M4 P2 M1 140.65(8) . 7_546 ? M4 P2 X1 73.10(8) . . ? M4 P2 X1 87.59(8) . 7_556 ? X1 P2 M1 76.32(9) . 7_546 ? X1 P2 M1 59.66(8) 7_556 7_546 ? X1 P2 X1 16.76(12) . 7_556 ? O7 P2 M4 50.12(19) . . ? O7 P2 M1 132.7(2) . 7_546 ? O7 P2 X1 80.8(2) . 7_556 ? O7 P2 X1 65.2(2) . . ? O7 P2 O5 102.1(3) . . ? O8 P2 M4 121.1(3) . . ? O8 P2 M1 26.3(2) . 7_546 ? O8 P2 X1 50.6(3) . . ? O8 P2 X1 34.4(3) . 7_556 ? O8 P2 O7 108.1(3) . . ? O8 P2 O5 112.3(3) . . ? O6 P2 M4 126.5(2) . . ? O6 P2 M1 90.8(2) . 7_546 ? O6 P2 X1 144.5(2) . 7_556 ? O6 P2 X1 154.1(2) . . ? O6 P2 O7 112.0(3) . . ? O6 P2 O8 112.3(3) . . ? O6 P2 O5 109.6(3) . . ? O5 P2 M4 52.05(19) . . ? O5 P2 M1 108.4(2) . 7_546 ? O5 P2 X1 95.9(2) . . ? O5 P2 X1 99.0(2) . 7_556 ? X2 Al X2 180 6_556 2 ? O10 Al X2 46.18(17) 3_455 2 ? O10 Al X2 133.82(17) 7_546 2 ? O10 Al X2 46.18(17) 7_546 6_556 ? O10 Al X2 133.82(17) 3_455 6_556 ? O10 Al O10 179.999(1) 3_455 7_546 ? O13 Al X2 46.58(16) 3_445 2 ? O13 Al X2 133.41(16) 7_556 2 ? O13 Al X2 133.42(16) 3_445 6_556 ? O13 Al X2 46.59(16) 7_556 6_556 ? O13 Al O10 88.6(2) 3_445 3_455 ? O13 Al O10 91.4(2) 3_445 7_546 ? O13 Al O10 91.4(2) 7_556 3_455 ? O13 Al O10 88.6(2) 7_556 7_546 ? O13 Al O13 180.0(3) 3_445 7_556 ? O5 Al X2 71.50(18) . 2 ? O5 Al X2 71.50(18) 5_556 6_556 ? O5 Al X2 108.50(19) 5_556 2 ? O5 Al X2 108.50(19) . 6_556 ? O5 Al O10 88.2(2) 5_556 7_546 ? O5 Al O10 88.2(2) . 3_455 ? O5 Al O10 91.8(2) 5_556 3_455 ? O5 Al O10 91.8(2) . 7_546 ? O5 Al O13 87.6(2) 5_556 7_556 ? O5 Al O13 92.4(2) . 7_556 ? O5 Al O13 92.4(2) 5_556 3_445 ? O5 Al O13 87.6(2) . 3_445 ? O5 Al O5 180.0(3) 5_556 . ? P3 M1 P3 114.46(9) 7_546 . ? P3 M1 M1 56.25(7) . 7_546 ? P3 M1 M1 58.21(7) 7_546 7_546 ? P3 M1 P1 114.13(9) 7_546 . ? P3 M1 X1 118.79(9) 7_546 1_545 ? P3 M1 X1 116.80(9) . 1_545 ? P3 M1 O10 28.94(9) . . ? P3 M1 O10 136.84(13) 7_546 . ? M1 M1 X1 149.41(13) 7_546 1_545 ? P1 M1 P3 113.78(9) . . ? P1 M1 M1 138.59(11) . 7_546 ? P1 M1 X1 71.92(10) . 1_545 ? P1 M1 O10 105.94(12) . . ? O4 M1 P3 116.1(3) 1_545 . ? O4 M1 P3 127.2(3) 1_545 7_546 ? O4 M1 M1 164.4(3) 1_545 7_546 ? O4 M1 P1 27.8(2) 1_545 . ? O4 M1 X1 44.8(3) 1_545 1_545 ? O4 M1 O10 95.8(3) 1_545 . ? O4 M1 O11 101.7(3) 1_545 7_546 ? O4 M1 O8 85.5(3) 1_545 7_546 ? O4 M1 O12 110.6(3) 1_545 . ? O4 M1 O12 152.8(3) 1_545 7_546 ? O4 M1 O2 57.4(3) 1_545 . ? O10 M1 M1 81.32(12) . 7_546 ? O10 M1 X1 87.87(11) . 1_545 ? O11 M1 P3 30.69(15) 7_546 7_546 ? O11 M1 P3 127.72(18) 7_546 . ? O11 M1 M1 77.63(17) 7_546 7_546 ? O11 M1 P1 83.86(17) 7_546 . ? O11 M1 X1 115.45(18) 7_546 1_545 ? O11 M1 O10 156.6(2) 7_546 . ? O11 M1 O12 61.95(19) 7_546 7_546 ? O11 M1 O2 71.13(19) 7_546 . ? O8 M1 P3 104.73(19) 7_546 7_546 ? O8 M1 P3 94.53(17) 7_546 . ? O8 M1 M1 107.8(2) 7_546 7_546 ? O8 M1 P1 113.2(2) 7_546 . ? O8 M1 X1 41.65(19) 7_546 1_545 ? O8 M1 O10 71.89(19) 7_546 . ? O8 M1 O11 124.4(2) 7_546 7_546 ? O8 M1 O12 87.0(2) 7_546 7_546 ? O8 M1 O2 142.9(2) 7_546 . ? O12 M1 P3 31.67(11) 7_546 7_546 ? O12 M1 P3 106.19(18) . 7_546 ? O12 M1 P3 28.71(15) . . ? O12 M1 P3 90.49(14) 7_546 . ? O12 M1 M1 55.65(17) . 7_546 ? O12 M1 M1 39.71(12) 7_546 7_546 ? O12 M1 P1 95.77(18) . . ? O12 M1 P1 145.76(14) 7_546 . ? O12 M1 X1 119.62(14) 7_546 1_545 ? O12 M1 X1 134.65(18) . 1_545 ? O12 M1 O10 106.59(16) 7_546 . ? O12 M1 O10 52.83(17) . . ? O12 M1 O11 105.9(2) . 7_546 ? O12 M1 O8 123.0(2) . 7_546 ? O12 M1 O12 95.4(2) . 7_546 ? O12 M1 O2 73.95(19) . . ? O12 M1 O2 126.74(17) 7_546 . ? O2 M1 P3 100.35(12) . 7_546 ? O2 M1 P3 99.52(12) . . ? O2 M1 M1 108.58(14) . 7_546 ? O2 M1 P1 30.01(12) . . ? O2 M1 X1 101.92(14) . 1_545 ? O2 M1 O10 106.75(15) . . ? M1 P1 X4 178.1(4) . . ? O1 P1 M1 117.2(2) 1_545 . ? O1 P1 X4 63.7(2) 1_545 . ? O4 P1 M1 36.3(4) 1_545 . ? O4 P1 O1 111.6(4) 1_545 1_545 ? O4 P1 X4 145.4(5) 1_545 . ? O2 P1 M1 70.8(2) . . ? O2 P1 O1 109.2(3) . 1_545 ? O2 P1 O4 106.3(4) . 1_545 ? O2 P1 X4 107.3(4) . . ? O3 P1 M1 126.1(3) . . ? O3 P1 O1 111.0(4) . 1_545 ? O3 P1 O4 104.1(5) . 1_545 ? O3 P1 O2 114.4(4) . . ? O3 P1 X4 53.9(3) . . ? P1X P1 M1 148.1(5) . . ? P1X P1 O1 70.3(5) . 1_545 ? P1X P1 O4 174.4(6) . 1_545 ? P1X P1 O2 77.5(5) . . ? P1X P1 O3 70.5(5) . . ? P1X P1 X4 30.1(6) . . ? P4 X1 P4 161.94(13) 7_556 . ? P4 X1 P2 98.84(10) . . ? P4 X1 P2 81.43(9) 7_556 . ? X1 X1 P4 74.8(4) 7_556 . ? X1 X1 P4 87.1(4) 7_556 7_556 ? X1 X1 P2 91.8(4) 7_556 . ? X1 X1 O15 46.2(4) 7_556 . ? X1 X1 O15 116.4(4) 7_556 7_556 ? X1 X1 O4 164.3(5) 7_556 . ? X1 X1 O7 118.9(4) 7_556 . ? X1 X1 O16 58.5(4) 7_556 7_556 ? X1 X1 O16 100.0(4) 7_556 . ? X1 X1 O8 64.0(4) 7_556 . ? X1 X1 O8 93.3(4) 7_556 7_556 ? O15 X1 P4 30.27(14) 7_556 7_556 ? O15 X1 P4 132.75(16) . 7_556 ? O15 X1 P4 29.43(11) . . ? O15 X1 P4 166.6(2) 7_556 . ? O15 X1 P2 74.45(16) 7_556 . ? O15 X1 P2 103.09(15) . . ? O15 X1 O15 162.58(16) 7_556 . ? O15 X1 O4 73.6(3) 7_556 . ? O15 X1 O7 74.17(19) 7_556 . ? O15 X1 O7 112.39(18) . . ? O15 X1 O16 61.00(19) 7_556 7_556 ? O15 X1 O8 93.2(2) 7_556 . ? O4 X1 P4 97.1(2) . . ? O4 X1 P4 100.4(3) . 7_556 ? O4 X1 P2 102.9(3) . . ? O4 X1 O15 123.3(3) . . ? O4 X1 O7 74.6(3) . . ? O4 X1 O16 124.9(3) . 7_556 ? O4 X1 O8 129.6(3) . . ? O7 X1 P4 94.21(14) . . ? O7 X1 P4 94.53(14) . 7_556 ? O7 X1 P2 29.47(11) . . ? O16 X1 P4 166.0(2) . 7_556 ? O16 X1 P4 30.84(12) 7_556 7_556 ? O16 X1 P4 131.87(18) 7_556 . ? O16 X1 P4 27.86(14) . . ? O16 X1 P2 93.90(16) 7_556 . ? O16 X1 P2 86.27(17) . . ? O16 X1 O15 138.8(2) . 7_556 ? O16 X1 O15 56.77(19) . . ? O16 X1 O15 102.46(19) 7_556 . ? O16 X1 O4 75.8(3) . . ? O16 X1 O7 71.50(19) . . ? O16 X1 O7 117.05(19) 7_556 . ? O16 X1 O16 158.43(18) . 7_556 ? O16 X1 O8 85.5(2) . . ? O16 X1 O8 99.3(2) . 7_556 ? O8 X1 P4 86.87(17) . 7_556 ? O8 X1 P4 85.23(17) . . ? O8 X1 P4 92.23(18) 7_556 7_556 ? O8 X1 P4 88.86(18) 7_556 . ? O8 X1 P2 171.7(2) 7_556 . ? O8 X1 P2 28.49(14) . . ? O8 X1 O15 97.4(2) 7_556 7_556 ? O8 X1 O15 85.2(2) 7_556 . ? O8 X1 O15 78.94(19) . . ? O8 X1 O4 72.8(3) 7_556 . ? O8 X1 O7 55.09(18) . . ? O8 X1 O7 147.4(2) 7_556 . ? O8 X1 O16 84.6(2) . 7_556 ? O8 X1 O16 83.2(2) 7_556 7_556 ? O8 X1 O8 157.31(18) 7_556 . ? M6 O18 X5 119.7(2) . . ? P5 O18 X5 102.7(3) . . ? P5 O18 M6 137.6(3) . . ? M4 O21 X5 124.0(2) 2 . ? M4 O21 X2 103.4(2) 2 . ? P6 O21 X5 97.1(2) . . ? P6 O21 M4 130.1(3) . 2 ? P6 O21 X2 90.4(3) . . ? X2 O21 X5 104.5(2) . . ? P4 X2 M2 119.61(15) 4_545 4 ? P4 X2 P5 80.57(10) 4_545 . ? P4 X2 Al 62.18(8) 4_545 2 ? P5 X2 M2 63.44(8) . 4 ? P5 X2 Al 124.25(15) . 2 ? P6 X2 M2 60.53(8) . 4 ? P6 X2 P4 166.8(2) . 4_545 ? P6 X2 P5 88.57(13) . . ? P6 X2 Al 119.82(16) . 2 ? Al X2 M2 171.8(2) 2 4 ? O21 X2 M2 88.62(16) . 4 ? O21 X2 P4 140.9(2) . 4_545 ? O21 X2 P5 90.5(2) . . ? O21 X2 P6 30.81(13) . . ? O21 X2 Al 93.89(19) . 2 ? O21 X2 O16 167.7(3) . 4_545 ? O21 X2 O17 78.1(2) . . ? O16 X2 M2 93.76(18) 4_545 4 ? O16 X2 P4 30.15(12) 4_545 4_545 ? O16 X2 P5 79.89(16) 4_545 . ? O16 X2 P6 154.3(2) 4_545 . ? O16 X2 Al 85.43(15) 4_545 2 ? O10 X2 M2 136.2(2) 4 4 ? O10 X2 P4 87.26(17) 4 4_545 ? O10 X2 P5 160.3(2) 4 . ? O10 X2 P6 101.05(18) 4 . ? O10 X2 Al 36.20(13) 4 2 ? O10 X2 O21 89.3(2) 4 . ? O10 X2 O16 97.2(2) 4 4_545 ? O10 X2 O20 164.0(3) 4 . ? O10 X2 O13 69.2(2) 4 4_545 ? O10 X2 O17 132.2(3) 4 . ? O10 X2 O24 101.9(2) 4 . ? O20 X2 M2 41.47(14) . 4 ? O20 X2 P4 84.37(17) . 4_545 ? O20 X2 P5 29.20(13) . . ? O20 X2 P6 89.78(18) . . ? O20 X2 Al 144.05(19) . 2 ? O20 X2 O21 105.8(2) . . ? O20 X2 O16 69.0(2) . 4_545 ? O20 X2 O17 58.41(19) . . ? O13 X2 M2 148.2(2) 4_545 4 ? O13 X2 P4 30.18(13) 4_545 4_545 ? O13 X2 P5 93.10(18) 4_545 . ? O13 X2 P6 144.9(3) 4_545 . ? O13 X2 Al 35.90(13) 4_545 2 ? O13 X2 O21 114.1(3) 4_545 . ? O13 X2 O16 59.39(19) 4_545 4_545 ? O13 X2 O20 108.2(2) 4_545 . ? O13 X2 O17 74.5(2) 4_545 . ? O13 X2 O24 170.5(3) 4_545 . ? O17 X2 M2 89.89(16) . 4 ? O17 X2 P4 75.75(15) . 4_545 ? O17 X2 P5 29.32(12) . . ? O17 X2 P6 91.1(2) . . ? O17 X2 Al 98.25(18) . 2 ? O17 X2 O16 89.9(2) . 4_545 ? O24 X2 M2 41.21(15) . 4 ? O24 X2 P4 156.9(3) . 4_545 ? O24 X2 P5 95.21(19) . . ? O24 X2 P6 31.04(14) . . ? O24 X2 Al 134.6(2) . 2 ? O24 X2 O21 61.2(2) . . ? O24 X2 O16 126.8(3) . 4_545 ? O24 X2 O20 81.3(2) . . ? O24 X2 O17 111.1(2) . . ? P4 X3 P4 180 . 5_656 ? P4 X3 P3 75.71(5) . 5_656 ? P4 X3 P3 104.29(5) 5_656 5_656 ? P4 X3 P3 75.71(5) 5_656 . ? P4 X3 P3 104.29(5) . . ? P3 X3 P3 180 . 5_656 ? O15 X3 P4 31.38(12) 5_656 5_656 ? O15 X3 P4 148.62(12) . 5_656 ? O15 X3 P4 31.38(12) . . ? O15 X3 P4 148.62(12) 5_656 . ? O15 X3 P3 76.42(12) 5_656 . ? O15 X3 P3 103.58(12) 5_656 5_656 ? O15 X3 P3 103.58(13) . . ? O15 X3 P3 76.42(13) . 5_656 ? O15 X3 O15 179.998(1) . 5_656 ? O15 X3 O9 70.74(16) . 5_656 ? O15 X3 O9 70.74(16) 5_656 . ? O15 X3 O9 109.26(16) . . ? O15 X3 O9 109.26(16) 5_656 5_656 ? O15 X3 O11 88.56(17) . 5_656 ? O15 X3 O11 91.44(17) 5_656 5_656 ? O15 X3 O11 91.44(17) . . ? O15 X3 O11 88.56(17) 5_656 . ? O9 X3 P4 95.15(12) 5_656 5_656 ? O9 X3 P4 84.85(12) . 5_656 ? O9 X3 P4 84.85(12) 5_656 . ? O9 X3 P4 95.15(12) . . ? O9 X3 P3 27.64(11) 5_656 5_656 ? O9 X3 P3 27.64(11) . . ? O9 X3 P3 152.36(11) . 5_656 ? O9 X3 P3 152.36(11) 5_656 . ? O9 X3 O9 180.00(17) 5_656 . ? O9 X3 O11 124.05(15) . 5_656 ? O9 X3 O11 55.95(15) . . ? O9 X3 O11 55.95(15) 5_656 5_656 ? O9 X3 O11 124.05(15) 5_656 . ? O11 X3 P4 106.96(11) . . ? O11 X3 P4 73.04(11) 5_656 . ? O11 X3 P4 73.04(11) . 5_656 ? O11 X3 P4 106.96(11) 5_656 5_656 ? O11 X3 P3 28.44(11) . . ? O11 X3 P3 151.56(11) 5_656 . ? O11 X3 P3 28.44(11) 5_656 5_656 ? O11 X3 P3 151.56(11) . 5_656 ? O11 X3 O11 180 5_656 . ? O14 X3 P4 148.46(12) . 5_656 ? O14 X3 P4 31.54(12) 5_656 5_656 ? O14 X3 P4 31.54(12) . . ? O14 X3 P4 148.46(12) 5_656 . ? O14 X3 P3 86.14(12) 5_656 . ? O14 X3 P3 93.86(12) . . ? O14 X3 P3 93.86(12) 5_656 5_656 ? O14 X3 P3 86.14(12) . 5_656 ? O14 X3 O15 62.42(17) . . ? O14 X3 O15 62.43(17) 5_656 5_656 ? O14 X3 O15 117.58(17) . 5_656 ? O14 X3 O15 117.58(17) 5_656 . ? O14 X3 O9 73.85(17) . . ? O14 X3 O9 106.15(17) 5_656 . ? O14 X3 O9 106.15(17) . 5_656 ? O14 X3 O9 73.85(17) 5_656 5_656 ? O14 X3 O11 68.81(16) . 5_656 ? O14 X3 O11 111.19(16) 5_656 5_656 ? O14 X3 O11 111.19(16) . . ? O14 X3 O11 68.81(16) 5_656 . ? O14 X3 O14 179.999(1) 5_656 . ? M4 O15 X1 112.0(2) 7_556 . ? M4 O15 X1 102.6(2) 7_556 7_556 ? M4 O15 X3 96.9(2) 7_556 . ? P4 O15 M4 134.3(3) . 7_556 ? P4 O15 X1 100.1(3) . 7_556 ? P4 O15 X1 83.3(2) . . ? P4 O15 X3 89.5(2) . . ? X1 O15 X1 17.42(16) 7_556 . ? X1 O15 X3 140.8(2) 7_556 . ? X3 O15 X1 145.7(2) . . ? M3 O9 X3 91.60(18) . . ? M4 O9 M3 94.1(2) 3_545 . ? M4 O9 X3 97.10(19) 3_545 . ? P3 O9 M3 143.5(3) . . ? P3 O9 M4 117.8(3) . 3_545 ? P3 O9 X3 100.9(3) . . ? M3 O1 X4 95.0(2) 3_455 1_565 ? M4 O1 M3 95.3(2) . 3_455 ? M4 O1 X4 101.5(5) . 1_565 ? P1 O1 M3 147.4(3) 1_565 3_455 ? P1 O1 M4 116.1(3) 1_565 . ? P1 O1 X4 87.3(3) 1_565 1_565 ? P1X O1 M3 124.7(4) 1_565 3_455 ? P1X O1 M4 135.1(4) 1_565 . ? P1X O1 P1 33.4(3) 1_565 1_565 ? P1X O1 X4 59.6(4) 1_565 1_565 ? M7 O22 X5 120.6(3) 2 . ? P6 O22 X5 103.6(3) 2 . ? P6 O22 M7 131.8(3) 2 2 ? M1 O4 X1 99.6(4) 1_565 . ? P1 O4 M1 116.0(5) 1_565 1_565 ? P1 O4 X1 141.7(5) 1_565 . ? M7 O7 M4 137.5(3) . . ? M7 O7 X1 89.46(19) . . ? M4 O7 X1 88.7(2) . . ? P2 O7 M7 126.2(3) . . ? P2 O7 M4 96.0(2) . . ? P2 O7 X1 85.3(2) . . ? M2 O19 M3 96.2(2) . 4_545 ? P5 O19 M2 129.9(3) . . ? P5 O19 M3 130.7(3) . 4_545 ? M6 O25 M7 130.4(2) . . ? M3 O25 M6 113.0(2) . . ? M3 O25 M7 111.5(2) . . ? M7 O16 X1 107.3(2) . . ? M7 O16 X1 119.2(2) . 7_556 ? M7 O16 X2 95.5(2) . 4 ? P4 O16 M7 134.5(3) . . ? P4 O16 X1 89.8(3) . 7_556 ? P4 O16 X1 109.4(3) . . ? P4 O16 X2 86.7(3) . 4 ? X1 O16 X1 21.57(18) . 7_556 ? X1 O16 X2 122.7(3) . 4 ? X1 O16 X2 132.6(2) 7_556 4 ? P3 O10 Al 139.7(3) . 3_545 ? P3 O10 M1 70.92(19) . . ? P3 O10 X2 116.6(3) . 4_545 ? Al O10 M1 131.6(2) 3_545 . ? Al O10 X2 97.6(2) 3_545 4_545 ? X2 O10 M1 91.9(2) 4_545 . ? M5 O11 X3 98.09(19) 7_546 . ? P3 O11 M5 131.5(3) . 7_546 ? P3 O11 M1 106.4(3) . 7_546 ? P3 O11 X3 94.0(2) . . ? M1 O11 M5 111.9(2) 7_546 7_546 ? M1 O11 X3 112.0(2) 7_546 . ? M7 O20 X2 105.0(2) 4_545 . ? M2 O20 M7 104.1(2) 4 4_545 ? M2 O20 X2 89.7(2) 4 . ? P5 O20 M7 119.9(3) . 4_545 ? P5 O20 M2 128.9(3) . 4 ? P5 O20 X2 101.7(3) . . ? M2 O23 X4 89.7(3) 1_565 1_565 ? M3 O23 M2 98.7(2) 4 1_565 ? M3 O23 X4 97.0(3) 4 1_565 ? P6 O23 M2 131.9(3) . 1_565 ? P6 O23 M3 128.8(3) . 4 ? P6 O23 X4 91.2(5) . 1_565 ? M5 O14 X3 108.0(2) 3 . ? M3 O14 M5 111.1(2) . 3 ? M3 O14 X3 102.3(2) . . ? P4 O14 M5 98.2(2) . 3 ? P4 O14 M3 138.5(3) . . ? P4 O14 X3 95.5(3) . . ? P2 O8 M1 134.5(4) . 7_546 ? P2 O8 X1 122.8(4) . 7_556 ? P2 O8 X1 100.9(3) . . ? M1 O8 X1 123.1(3) 7_546 . ? M1 O8 X1 100.4(3) 7_546 7_556 ? X1 O8 X1 22.70(18) 7_556 . ? M6 O12 M1 123.0(2) . 7_546 ? P3 O12 M6 128.6(3) . . ? P3 O12 M1 111.6(3) . . ? P3 O12 M1 83.8(2) . 7_546 ? M1 O12 M6 113.7(2) . . ? M1 O12 M1 84.6(2) . 7_546 ? M5 O13 X2 99.0(2) 3 4 ? P4 O13 M5 94.2(2) . 3 ? P4 O13 Al 138.3(3) . 3 ? P4 O13 X2 100.8(3) . 4 ? Al O13 M5 119.5(2) 3 3 ? Al O13 X2 97.5(2) 3 4 ? M5 O17 X5 123.3(2) 2 . ? M5 O17 X2 96.3(2) 2 . ? P5 O17 X5 96.3(2) . . ? P5 O17 M5 135.7(3) . 2 ? P5 O17 X2 91.5(3) . . ? X2 O17 X5 104.2(2) . . ? M5 O6 M6 104.1(2) . . ? P2 O6 M6 130.7(3) . . ? P2 O6 M5 121.3(3) . . ? P2 O5 M4 93.9(2) . . ? P2 O5 Al 142.1(3) . . ? Al O5 M4 122.0(2) . . ? M6 O2 M1 86.38(17) . . ? M5 O2 M6 99.9(2) . . ? M5 O2 M1 87.22(18) . . ? P1 O2 M6 135.4(3) . . ? P1 O2 M5 121.0(3) . . ? P1 O2 M1 79.2(3) . . ? P1 O2 P1X 33.3(3) . . ? P1X O2 M6 136.6(4) . . ? P1X O2 M5 119.0(4) . . ? P1X O2 M1 112.5(4) . . ? M6 O24 X2 117.6(3) 4 . ? M2 O24 M6 114.6(2) 4 4 ? M2 O24 X2 90.2(2) 4 . ? P6 O24 M6 117.1(3) . 4 ? P6 O24 M2 116.5(3) . 4 ? P6 O24 X2 96.3(3) . . ? M2 O3 X4 98.3(3) . . ? P1 O3 M2 131.9(4) . . ? P1 O3 X4 98.8(4) . . ? P1X O3 M2 118.7(5) . . ? P1X O3 P1 34.9(3) . . ? P1X O3 X4 68.3(5) . . ? P1 P1X O1 76.4(5) . 1_545 ? P1 P1X O2 69.2(5) . . ? P1 P1X O3 74.6(6) . . ? P1 P1X X4 139.6(7) . . ? O1 P1X O2 108.3(5) 1_545 . ? O1 P1X X4 88.8(4) 1_545 . ? O2 P1X X4 150.6(6) . . ? O3 P1X O1 115.8(5) . 1_545 ? O3 P1X O2 112.4(6) . . ? O3 P1X X4 78.9(5) . . ? P6 X4 P6 117.9(6) 2_545 1_545 ? P1 X4 P6 100.90(9) . 1_545 ? P1 X4 P6 100.81(9) 2 1_545 ? P1 X4 P6 100.90(9) 2 2_545 ? P1 X4 P6 100.81(9) . 2_545 ? P1 X4 P1 137.2(7) 2 . ? O1 X4 P6 121.6(2) 1_545 1_545 ? O1 X4 P6 73.10(15) 2_545 1_545 ? O1 X4 P6 121.6(2) 2_545 2_545 ? O1 X4 P6 73.10(15) 1_545 2_545 ? O1 X4 P1 135.2(6) 2_545 . ? O1 X4 P1 29.01(13) 2_545 2 ? O1 X4 P1 29.01(13) 1_545 . ? O1 X4 P1 135.2(6) 1_545 2 ? O1 X4 O1 153.9(8) 1_545 2_545 ? O1 X4 O23 118.49(18) 1_545 1_545 ? O1 X4 O23 63.32(15) 2_545 1_545 ? O1 X4 O23 63.32(15) 1_545 2_545 ? O1 X4 O23 118.49(18) 2_545 2_545 ? O23 X4 P6 145.4(7) 1_545 2_545 ? O23 X4 P6 27.51(15) 2_545 2_545 ? O23 X4 P6 145.4(7) 2_545 1_545 ? O23 X4 P6 27.51(14) 1_545 1_545 ? O23 X4 P1 91.96(17) 2_545 . ? O23 X4 P1 90.64(17) 1_545 . ? O23 X4 P1 90.64(17) 2_545 2 ? O23 X4 P1 91.96(17) 1_545 2 ? O23 X4 O23 172.9(9) 2_545 1_545 ? O3 X4 P6 117.6(3) . 2_545 ? O3 X4 P6 74.1(2) 2 2_545 ? O3 X4 P6 74.1(2) . 1_545 ? O3 X4 P6 117.6(3) 2 1_545 ? O3 X4 P1 27.23(16) 2 2 ? O3 X4 P1 139.1(6) . 2 ? O3 X4 P1 139.1(6) 2 . ? O3 X4 P1 27.23(16) . . ? O3 X4 O1 120.4(4) 2 1_545 ? O3 X4 O1 120.4(4) . 2_545 ? O3 X4 O1 53.98(19) 2 2_545 ? O3 X4 O1 53.98(19) . 1_545 ? O3 X4 O23 64.52(16) 2 2_545 ? O3 X4 O23 64.52(16) . 1_545 ? O3 X4 O23 116.93(18) . 2_545 ? O3 X4 O23 116.93(18) 2 1_545 ? O3 X4 O3 158.9(10) 2 . ? P1X X4 P6 104.67(16) . 2_545 ? P1X X4 P6 106.70(17) 2 2_545 ? P1X X4 P6 104.67(16) 2 1_545 ? P1X X4 P6 106.70(17) . 1_545 ? P1X X4 P1 10.25(18) 2 2 ? P1X X4 P1 127.0(8) . 2 ? P1X X4 P1 10.25(18) . . ? P1X X4 P1 127.0(8) 2 . ? P1X X4 O1 31.58(19) . 1_545 ? P1X X4 O1 128.0(7) 2 1_545 ? P1X X4 O1 128.0(7) . 2_545 ? P1X X4 O1 31.58(19) 2 2_545 ? P1X X4 O23 92.4(3) 2 2_545 ? P1X X4 O23 91.4(3) . 2_545 ? P1X X4 O23 92.4(3) . 1_545 ? P1X X4 O23 91.4(3) 2 1_545 ? P1X X4 O3 32.9(2) . . ? P1X X4 O3 130.4(8) 2 . ? P1X X4 O3 130.4(8) . 2 ? P1X X4 O3 32.9(2) 2 2 ? P1X X4 P1X 116.8(9) 2 . ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 21 1 -21 0.0305 20.9716 0.8264 -21.1507 -0.0195 -0.5828 0.7864 5 13 5 0.0824 5.3613 13.0359 4.7936 0.3624 0.5931 0.6814 13 -7 -28 0.055 12.7237 -7.1572 -28.0009 -0.0444 -0.9936 0.1792 -22 -3 18 0.0476 -22.0373 -2.8309 18.1813 0.0153 0.445 -0.9028 17 -4 14 0.0691 16.9885 -4.1554 13.9787 -0.8732 0.0065 0.4988 9 11 -18 0.0534 9.2181 10.9825 -18.2239 0.6531 -0.0183 0.7222 17 4 -28 0.029 17.0108 3.8732 -28.1787 0.3552 -0.5816 0.7413 21 4 1 0.0658 21.143 3.8526 0.8298 -0.3396 0.0154 0.9299 -19 3 27 0.0464 -18.8404 3.1827 27.0893 0.0277 0.8584 -0.5534 -20 -7 6 0.0705 -20.1874 -6.875 6.2146 0.0362 0.0073 -0.996 -20 6 15 0.0455 -19.8176 6.2031 15.0396 0.4346 0.7272 -0.4943 -14 -5 30 0.0534 -14.0223 -4.9025 30.1787 -0.5128 0.5606 -0.665 12 5 20 0.0731 12.2347 4.9392 19.8846 -0.4739 0.5397 0.6606 16 -10 -8 0.0666 15.739 -10.1907 -7.9538 -0.6642 -0.7048 0.2054 -9 -6 -24 0.0705 -9.2722 -5.971 -23.891 0.4404 -0.6908 -0.5927 -18 2 -12 0.063 -18.0325 2.1529 -11.9428 0.7657 -0.0358 -0.6084