data_Ri1_298K _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zema M.' 'Dip. Scienze della Terra e Dell'Ambiente, University of Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze, University of Roma Tre, Roma, Italy' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_mineral ; POTASSIC-FERRO-RICHTERITE ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.51 Fe 5 H1.90 K0.94 Na1.49 O24 Si8' _chemical_formula_weight 981.11 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' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0820 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe3+' 'Fe3+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe2+' 'Fe2+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 '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 monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 10.1272(8) _cell_length_b 18.1606(16) _cell_length_c 5.3001(5) _cell_angle_alpha 90 _cell_angle_beta 104.492(7) _cell_angle_gamma 90 _cell_volume 943.76(15) _cell_formula_units_Z 2 _cell_measurement_temperature 298(5) _cell_measurement_reflns_used 60 _cell_measurement_theta_min 3 _cell_measurement_theta_max 39 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.453 _exptl_crystal_F_000 960.5 _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.480 _exptl_crystal_size_min 0.320 _exptl_absorpt_coefficient_mu 4.772 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.608 _exptl_absorpt_correction_T_max 0.759 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 298(5) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'PHILIPS PW1100' _diffrn_measurement_method 'omega-2theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 2605 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.243 _diffrn_reflns_theta_max 29.236 _diffrn_measured_fraction_theta_max 1.000 _reflns_number_total 1331 _reflns_number_gt 1253 _reflns_threshold_expression 'I > 3\s(I)' _reflns_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of F > 3sigma(F) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_coef 0.0001041(2) _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_number_reflns 1253 _refine_ls_number_parameters 120 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.033 _refine_ls_R_factor_gt 0.030 _refine_ls_wR_factor_ref 0.038 _refine_ls_wR_factor_gt 0.037 _refine_ls_restrained_S_all 2.227 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1102(3) 0.0897(1) 0.2094(5) 0.0120(7) Uani 0.32(22) 1 d . . P . . O1B O2- 0.1102(3) 0.0897(1) 0.2094(5) 0.0120(7) Uani 0.68(22) 1 d . . P . . O2A O 0.1215(3) 0.1730(1) 0.7272(5) 0.0133(7) Uani 0.32(21) 1 d . . P . . O2B O2- 0.1215(3) 0.1730(1) 0.7272(5) 0.0133(7) Uani 0.68(21) 1 d . . P . . O3A O 0.1056(4) 0.0000 0.7081(7) 0.0137(11) Uani 0.77(15) 2 d S T P . . O3B O2- 0.1057(4) 0.0000 0.7081(7) 0.0137(11) Uani 0.23(15) 2 d S T P . . O4A O 0.3641(3) 0.2452(2) 0.7977(5) 0.0155(8) Uani 0.35(20) 1 d . . P . . O4B O2- 0.3641(3) 0.2452(2) 0.7977(5) 0.0155(8) Uani 0.65(20) 1 d . . P . . O5A O 0.3414(3) 0.1274(2) 0.0857(5) 0.0140(7) Uani 0.34(22) 1 d . . P . . O5B O2- 0.3414(3) 0.1274(2) 0.0857(5) 0.0140(7) Uani 0.66(22) 1 d . . P . . O6A O 0.3363(3) 0.1163(2) 0.5860(5) 0.0140(7) Uani 0.38(23) 1 d . . P . . O6B O2- 0.3363(3) 0.1163(2) 0.5860(5) 0.0140(7) Uani 0.62(23) 1 d . . P . . O7A O 0.3260(3) 0.0000 0.2966(8) 0.0138(10) Uani 0.29(16) 2 d S T P . . O7B O2- 0.3260(3) 0.0000 0.2966(8) 0.0138(10) Uani 0.71(16) 2 d S T P . . T1A Si 0.2730(1) 0.0852(1) 0.2935(2) 0.0091(2) Uani 0.49(17) 1 d . . P . . T1B Si4+ 0.2730(1) 0.0852(1) 0.2935(2) 0.0091(2) Uani 0.51(17) 1 d . . P . . T2A Si 0.2854(1) 0.1704(1) 0.8009(2) 0.0095(2) Uani 0.42(17) 1 d . . P . . T2B Si4+ 0.2854(1) 0.1704(1) 0.8009(2) 0.0095(2) Uani 0.58(17) 1 d . . P . . M1A Fe3+ 0.0000 0.0918(1) 0.5000 0.0110(2) Uani 0.095 2 d S T P . . M1B Fe2+ 0.0000 0.0918(1) 0.5000 0.0110(2) Uani 0.905 2 d S T P . . M2A Fe3+ 0.0000 0.1839(1) 0.0000 0.0107(2) Uani 0.235 2 d S T P . . M2B Fe2+ 0.0000 0.1839(1) 0.0000 0.0107(2) Uani 0.765 2 d S T P . . M3A Fe3+ 0.0000 0.0000 0.0000 0.0105(3) Uani 0.130 4 d S T P . . M3B Fe2+ 0.0000 0.0000 0.0000 0.0105(3) Uani 0.870 4 d S T P . . M4A Na+ 0.0000 0.2774(1) 0.5000 0.0172(7) Uani 0.747(17) 2 d S T P . . M4B Ca2+ 0.0000 0.2774(1) 0.5000 0.0172(7) Uani 0.253(17) 2 d S T P . . A K+ 0.0000 0.5000 0.0000 0.0212(8) Uani 0.616(3) 4 d S T P . . AM K+ 0.0309(8) 0.5000 0.0704(16) 0.0268(25) Uani 0.160(4) 2 d S T P . . H H 0.191(7) 0.0000 0.736(14) 0.01(1) Uiso 0.95 2 d S . 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1A 0.0138(11) 0.0130(12) 0.0095(11) -0.0005(9) 0.0036(9) -0.0010(9) O1B 0.0138(11) 0.0130(12) 0.0095(11) -0.0005(9) 0.0036(9) -0.0010(9) O2A 0.0141(12) 0.0142(12) 0.0115(11) 0.0002(9) 0.0031(9) -0.0016(9) O2B 0.0141(12) 0.0142(12) 0.0115(11) 0.0002(9) 0.0031(9) -0.0016(9) O3A 0.0157(18) 0.0142(17) 0.0111(17) 0.0000 0.0033(14) 0.0000 O3B 0.0157(18) 0.0142(17) 0.0111(17) 0.0000 0.0033(14) 0.0000 O4A 0.0212(13) 0.0142(12) 0.0118(12) -0.0052(10) 0.0056(10) -0.0004(9) O4B 0.0212(13) 0.0142(12) 0.0118(12) -0.0052(10) 0.0056(10) -0.0004(9) O5A 0.0155(12) 0.0169(12) 0.0106(11) 0.0002(10) 0.0050(9) 0.0034(9) O5B 0.0155(12) 0.0169(12) 0.0106(11) 0.0002(10) 0.0050(9) 0.0034(9) O6A 0.0160(12) 0.0162(12) 0.0097(11) 0.0005(10) 0.0032(9) -0.0033(9) O6B 0.0160(12) 0.0162(12) 0.0097(11) 0.0005(10) 0.0032(9) -0.0033(9) O7A 0.0164(17) 0.0102(15) 0.0161(17) 0.0000 0.0065(14) 0.0000 O7B 0.0164(17) 0.0102(15) 0.0161(17) 0.0000 0.0065(14) 0.0000 T1A 0.0115(4) 0.0087(3) 0.0076(4) -0.0002(4) 0.0032(3) -0.0003(3) T1B 0.0115(4) 0.0087(3) 0.0076(4) -0.0002(4) 0.0032(3) -0.0003(3) T2A 0.0118(4) 0.0097(3) 0.0075(4) -0.0013(4) 0.0033(3) -0.0004(3) T2B 0.0118(4) 0.0097(3) 0.0075(4) -0.0013(4) 0.0033(3) -0.0004(3) M1A 0.0145(3) 0.0102(3) 0.0092(3) 0.0000 0.0047(3) 0.0000 M1B 0.0145(3) 0.0102(3) 0.0092(3) 0.0000 0.0047(3) 0.0000 M2A 0.0120(3) 0.0097(3) 0.0111(3) 0.0000 0.0039(3) 0.0000 M2B 0.0120(3) 0.0097(3) 0.0111(3) 0.0000 0.0039(3) 0.0000 M3A 0.0143(4) 0.0089(5) 0.0085(4) 0.0000 0.0030(4) 0.0000 M3B 0.0143(4) 0.0089(5) 0.0085(4) 0.0000 0.0030(4) 0.0000 M4A 0.0214(11) 0.0137(10) 0.0199(11) 0.0000 0.0114(7) 0.0000 M4B 0.0214(11) 0.0137(10) 0.0199(11) 0.0000 0.0114(7) 0.0000 A 0.0138(12) 0.0259(13) 0.0275(15) 0.0000 0.0119(11) 0.0000 AM 0.0210(39) 0.0343(43) 0.0199(38) 0.0000 -0.0044(27) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix and for the H atom. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.598(3) . ? T1A O6A 1.623(3) . ? T1A O5A 1.631(3) . ? T1A O7A 1.637(2) . ? T2A O4A 1.577(3) . ? T2A O2A 1.608(3) . ? T2A O5A 1.668(3) 1_556 ? T2A O6A 1.680(3) . ? M1A O2A 2.097(3) . ? M1A O2A 2.097(3) 6_556 ? M1A O1A 2.117(3) . ? M1A O1A 2.117(3) 6_556 ? M1A O3A 2.133(3) 5_556 ? M1A O3A 2.133(3) . ? M2A O4A 1.991(3) 7_556 ? M2A O4A 1.991(3) 4_454 ? M2A O2A 2.130(3) 6_556 ? M2A O2A 2.130(3) 1_554 ? M2A O1A 2.187(3) . ? M2A O1A 2.187(3) 6 ? M3A O3A 2.090(4) 5_556 ? M3A O3A 2.090(4) 1_554 ? M3A O1A 2.123(3) . ? M3A O1A 2.123(3) 5 ? M3A O1A 2.123(3) 2 ? M3A O1A 2.123(3) 6 ? M4A O4A 2.374(3) 7_556 ? M4A O4A 2.374(3) 4_455 ? M4A O2A 2.412(3) . ? M4A O2A 2.412(3) 6_556 ? M4A O6A 2.658(3) 7_556 ? M4A O6A 2.658(3) 4_455 ? M4A O5A 2.937(3) 7_556 ? M4A O5A 2.937(3) 4_455 ? A O7A 2.639(4) 3_455 ? A O7A 2.639(4) 7 ? A O5A 2.916(3)6 8 ? A O5A 2.916(3) 4_455 ? A O5A 2.916(3) 3_455 ? A O5A 2.916(3) 7 ? A O6A 3.194(3) 8_556 ? A O6A 3.194(3) 4_454 ? A O6A 3.194(3) 3_454 ? A O6A 3.194(3) 7_556 ? AM O7A 2.643(4) 3_455 ? AM O7A 2.701(4) 7 ? AM O5A 2.872(3) 8 ? AM O5A 2.872(3) 7 ? AM O6A 2.891(3) 8_556 ? AM O6A 2.891(3) 7_556 ? AM O5A 3.020(3) 4_455 ? AM O5A 3.020(3) 3_455 ? AM O7A 3.305(4) 7_556 ? O3A H 0.84(1) . ? 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 O1A T1A O6A 112.5(2) . . ? O1A T1A O5A 111.7(2) . . ? O6A T1A O5A 110.4(2) . . ? O1A T1A O7A 111.3(2) . . ? O6A T1A O7A 105.6(2) . . ? O5A T1A O7A 104.9(2) . . ? O4A T2A O2A 117.7(2) . . ? O4A T2A O5A 110.8(2) . 1_556 ? O2A T2A O5A 109.3(2) . 1_556 ? O4A T2A O6A 104.8(2) . . ? O2A T2A O6A 109.0(2) . . ? O5A T2A O6A 104.3(2) 1_556 . ? O2A M1A O2A 90.6(2) . 6_556 ? O2A M1A O1A 95.2(1) . . ? O2A M1A O1A 86.3(1) 6_556 . ? O2A M1A O1A 86.3(1) . 6_556 ? O2A M1A O1A 95.2(1) 6_556 6_556 ? O1A M1A O1A 177.9(2) . 6_556 ? O2A M1A O3A 173.2(1) . 5_556 ? O2A M1A O3A 96.1(1) 6_556 5_556 ? O1A M1A O3A 84.1(1) . 5_556 ? O1A M1A O3A 94.3(1) 6_556 5_556 ? O2A M1A O3A 96.1(1) . . ? O2A M1A O3A 173.2(1) 6_556 . ? O1A M1A O3A 94.3(1) . . ? O1A M1A O3A 84.1(1) 6_556 . ? O3A M1A O3A 77.2(2) 5_556 . ? O4A M2A O4A 99.4(2) 7_556 4_454 ? O4A M2A O2A 97.6(1) 7_556 6_556 ? O4A M2A O2A 89.2(1) 4_454 6_556 ? O4A M2A O2A 89.2(1) 7_556 1_554 ? O4A M2A O2A 97.6(1) 4_454 1_554 ? O2A M2A O2A 169.4(2) 6_556 1_554 ? O4A M2A O1A 92.1(1) 7_556 . ? O4A M2A O1A 167.3(1) 4_454 . ? O2A M2A O1A 83.8(1) 6_556 . ? O2A M2A O1A 87.9(1) 1_554 . ? O4A M2A O1A 167.3(1) 7_556 6 ? O4A M2A O1A 92.1(1) 4_454 6 ? O2A M2A O1A 87.9(1) 6_556 6 ? O2A M2A O1A 83.8(1) 1_554 6 ? O1A M2A O1A 77.1(1) . 6 ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 85.0(1) 5_556 . ? O3A M3A O1A 95.0(1) 1_554 . ? O3A M3A O1A 95.0(1) 5_556 5 ? O3A M3A O1A 85.0(1) 1_554 5 ? O1A M3A O1A 180.0 . 5 ? O3A M3A O1A 85.0(1) 5_556 2 ? O3A M3A O1A 95.0(1) 1_554 2 ? O1A M3A O1A 100.1(1) . 2 ? O1A M3A O1A 79.9(1) 5 2 ? O3A M3A O1A 95.0(1) 5_556 6 ? O3A M3A O1A 85.0(1) 1_554 6 ? O1A M3A O1A 79.9(1) . 6 ? O1A M3A O1A 100.1(1) 5 6 ? O1A M3A O1A 180.0 2 6 ? O4A M4A O4A 160.1(1) 7_556 4_455 ? O4A M4A O2A 83.6(1) 7_556 . ? O4A M4A O2A 80.8(1) 4_455 . ? O4A M4A O2A 80.8(1) 7_556 6_556 ? O4A M4A O2A 83.6(1) 4_455 6_556 ? O2A M4A O2A 76.4(1) . 6_556 ? O4A M4A O6A 61.4(1) 7_556 7_556 ? O4A M4A O6A 136.9(1) 4_455 7_556 ? O2A M4A O6A 113.2(1) . 7_556 ? O2A M4A O6A 138.4(1) 6_556 7_556 ? O4A M4A O6A 136.9(1) 7_556 4_455 ? O4A M4A O6A 61.4(1) 4_455 4_455 ? O2A M4A O6A 138.4(1) . 4_455 ? O2A M4A O6A 113.2(1) 6_556 4_455 ? O6A M4A O6A 86.8(1) 7_556 4_455 ? O4A M4A O5A 107.4(1) 7_556 7_556 ? O4A M4A O5A 84.5(1) 4_455 7_556 ? O2A M4A O5A 88.5(1) . 7_556 ? O2A M4A O5A 162.0(1) 6_556 7_556 ? O6A M4A O5A 56.8(1) 7_556 7_556 ? O6A M4A O5A 72.1(1) 4_455 7_556 ? O4A M4A O5A 84.5(1) 7_556 4_455 ? O4A M4A O5A 107.4(1) 4_455 4_455 ? O2A M4A O5A 162.0(1) . 4_455 ? O2A M4A O5A 88.5(1) 6_556 4_455 ? O6A M4A O5A 72.1(1) 7_556 4_455 ? O6A M4A O5A 56.8(1) 4_455 4_455 ? O5A M4A O5A 107.9(1) 7_556 4_455 ? O7A A O7A 180.0 3_455 7 ? O7A A O5A 124.7(1) 3_455 8 ? O7A A O5A 55.3(1) 7 8 ? O7A A O5A 55.3(1) 3_455 4_455 ? O7A A O5A 124.7(1) 7 4_455 ? O5A A O5A 180.0 8 4_455 ? O7A A O5A 55.3(1) 3_455 3_455 ? O7A A O5A 124.7(1) 7 3_455 ? O5A A O5A 75.0(1) 8 3_455 ? O5A A O5A 105.0(1) 4_455 3_455 ? O7A A O5A 124.7(1) 3_455 7 ? O7A A O5A 55.3(1) 7 7 ? O5A A O5A 105.0(1) 8 7 ? O5A A O5A 75.0(1) 4_455 7 ? O5A A O5A 180.0 3_455 7 ? O7A A O6A 84.3(1) 3_455 8_556 ? O7A A O6A 95.7(1) 7 8_556 ? O5A A O6A 51.0(1) 8 8_556 ? O5A A O6A 129.0(1) 4_455 8_556 ? O5A A O6A 65.2(1) 3_455 8_556 ? O5A A O6A 114.8(1) 7 8_556 ? O7A A O6A 95.7(1) 3_455 4_454 ? O7A A O6A 84.3(1) 7 4_454 ? O5A A O6A 129.0(1) 8 4_454 ? O5A A O6A 51.0(1) 4_455 4_454 ? O5A A O6A 114.8(1) 3_455 4_454 ? O5A A O6A 65.2(1) 7 4_454 ? O6A A O6A 180.0 8_556 4_454 ? O7A A O6A 95.7(1) 3_455 3_454 ? O7A A O6A 84.3(1) 7 3_454 ? O5A A O6A 65.2(1) 8 3_454 ? O5A A O6A 114.8(1) 4_455 3_454 ? O5A A O6A 51.0(1) 3_455 3_454 ? O5A A O6A 129.0(1) 7 3_454 ? O6A A O6A 97.2(1) 8_556 3_454 ? O6A A O6A 82.8(1) 4_454 3_454 ? O7A A O6A 84.3(1) 3_455 7_556 ? O7A A O6A 95.7(1) 7 7_556 ? O5A A O6A 114.8(1) 8 7_556 ? O5A A O6A 65.2(1) 4_455 7_556 ? O5A A O6A 129.0(1) 3_455 7_556 ? O5A A O6A 51.0(1) 7 7_556 ? O6A A O6A 82.8(1) 8_556 7_556 ? O6A A O6A 97.2(1) 4_454 7_556 ? O6A A O6A 180.0 3_454 7_556 ? O7A AM O7A 161.8(2) 3_455 7 ? O7A AM O5A 126.3(2) 3_455 8 ? O7A AM O5A 55.3(2) 7 8 ? O7A AM O5A 126.3(2) 3_455 7 ? O7A AM O5A 55.3(2) 7 7 ? O5A AM O5A 107.4(2) 8 7 ? O7A AM O6A 90.5(2) 3_455 8_556 ? O7A AM O6A 101.8(2) 7 8_556 ? O5A AM O6A 54.6(2) 8 8_556 ? O5A AM O6A 126.7(2) 7 8_556 ? O7A AM O6A 90.5(2) 3_455 7_556 ? O7A AM O6A 101.8(2) 7 7_556 ? O5A AM O6A 126.7(2) 8 7_556 ? O5A AM O6A 54.6(2) 7 7_556 ? O6A AM O6A 93.8(2) 8_556 7_556 ? O7A AM O5A 54.0(2) 3_455 4_455 ? O7A AM O5A 118.6(2) 7 4_455 ? O5A AM O5A 163.8(2) 8 4_455 ? O5A AM O5A 74.1(2) 7 4_455 ? O6A AM O5A 137.8(2) 8_556 4_455 ? O6A AM O5A 67.8(2) 7_556 4_455 ? O7A AM O5A 54.0(2) 3_455 3_455 ? O7A AM O5A 118.6(2) 7 3_455 ? O5A AM O5A 74.1(2) 8 3_455 ? O5A AM O5A 163.8(2) 7 3_455 ? O6A AM O5A 67.8(2) 8_556 3_455 ? O6A AM O5A 137.8(2) 7_556 3_455 ? O5A AM O5A 100.0(2) 4_455 3_455 ? O7A AM O7A 74.6(2) 3_455 7_556 ? O7A AM O7A 123.6(2) 7 7_556 ? O5A AM O7A 100.2(2) 8 7_556 ? O5A AM O7A 100.2(2) 7 7_556 ? O6A AM O7A 49.0(2) 8_556 7_556 ? O6A AM O7A 49.0(2) 7_556 7_556 ? O5A AM O7A 95.3(2) 4_455 7_556 ? O5A AM O7A 95.3(2) 3_455 7_556 ? T1A O5A T2A 136.5(2) . 1_554 ? T1A O6A T2A 137.4(2) . . ? T1A O7A T1A 142.0(2) 2 . ? O5A O6A O5A 171.0(2) 1_556 . ? O6A O7A O6A 108.8(2) 2 . ? _refine_diff_density_max 1.57 _refine_diff_density_min -0.556 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 2 0 0 2779.9 36.6 4 0 0 9055.1 92.6 6 0 0 13905.1 142.2 8 0 0 14450.6 170.4 10 0 0 6700.5 33.4 12 0 0 1145.7 16.1 1 1 0 5729.7 230.8 3 1 0 14613.9 424.0 5 1 0 1729.1 23.2 7 1 0 6869.2 149.3 9 1 0 1676.0 84.0 11 1 0 3247.9 99.7 13 1 0 79.6 11.3 0 2 0 10.2 0.7 2 2 0 16.1 0.8 4 2 0 367.8 3.6 6 2 0 153.3 6.7 8 2 0 30.6 3.4 10 2 0 1.1 3.1 12 2 0 331.0 6.3 1 3 0 589.3 6.1 3 3 0 6120.6 188.4 5 3 0 519.6 5.1 7 3 0 3106.8 13.3 9 3 0 8.7 2.8 11 3 0 664.6 8.3 13 3 0 47.6 3.4 0 4 0 4212.3 48.5 2 4 0 7093.1 173.4 4 4 0 8.1 2.2 6 4 0 134.6 5.8 8 4 0 70.0 6.4 10 4 0 43.5 2.7 12 4 0 13.9 3.8 1 5 0 50.1 1.4 3 5 0 2180.6 58.2 5 5 0 14.7 4.0 7 5 0 35.1 19.3 9 5 0 12.1 2.6 11 5 0 209.0 4.9 13 5 0 441.6 19.1 0 6 0 307.0 4.3 2 6 0 504.8 24.2 4 6 0 298.4 5.8 6 6 0 831.0 6.9 8 6 0 229.8 4.3 10 6 0 998.4 9.5 12 6 0 60.3 3.5 1 7 0 877.3 19.6 3 7 0 545.5 4.7 5 7 0 181.9 3.3 7 7 0 772.9 25.4 9 7 0 622.0 28.5 11 7 0 521.8 20.9 0 8 0 595.4 6.6 2 8 0 15.8 1.3 4 8 0 5974.0 182.8 6 8 0 1952.7 71.5 8 8 0 332.2 12.9 10 8 0 1067.1 41.6 12 8 0 397.6 26.8 1 9 0 1568.1 13.4 3 9 0 216.6 5.0 5 9 0 45.3 9.1 7 9 0 3508.1 76.0 9 9 0 1046.2 9.7 11 9 0 117.3 4.9 0 10 0 17705.8 150.8 2 10 0 6400.4 144.2 4 10 0 7703.1 70.4 6 10 0 3069.2 88.7 8 10 0 3459.4 80.6 10 10 0 2422.1 61.4 12 10 0 1866.3 62.1 1 11 0 17787.0 158.7 3 11 0 9835.0 119.7 5 11 0 246.6 4.3 7 11 0 16916.7 49.8 9 11 0 1438.8 56.3 11 11 0 5133.0 171.1 0 12 0 25152.7 198.0 2 12 0 37.2 17.4 4 12 0 5643.2 20.5 6 12 0 10.5 3.1 8 12 0 4199.3 90.6 10 12 0 3060.2 69.3 1 13 0 70.9 2.4 3 13 0 311.4 7.4 5 13 0 1991.7 14.8 7 13 0 376.9 6.0 9 13 0 986.6 10.0 11 13 0 174.7 10.8 0 14 0 1160.1 12.2 2 14 0 154.5 3.5 4 14 0 64.1 6.1 6 14 0 85.3 3.3 8 14 0 86.7 3.6 10 14 0 50.0 3.9 1 15 0 104.7 3.1 3 15 0 57.7 2.7 5 15 0 561.1 13.6 7 15 0 1485.0 11.9 9 15 0 550.0 7.9 0 16 0 195.2 5.7 2 16 0 419.3 5.9 4 16 0 749.1 12.9 6 16 0 1625.0 12.3 8 16 0 0.3 3.4 10 16 0 60.5 4.7 1 17 0 155.2 3.9 3 17 0 452.1 7.0 5 17 0 73.9 3.3 7 17 0 54.8 3.2 9 17 0 275.7 6.1 0 18 0 97.6 4.8 2 18 0 27.9 3.1 4 18 0 14.4 2.7 6 18 0 324.3 6.1 8 18 0 266.6 6.7 1 19 0 192.6 7.5 3 19 0 788.3 8.7 5 19 0 154.9 16.1 7 19 0 449.6 18.6 0 20 0 423.3 9.4 2 20 0 1314.0 18.7 4 20 0 87.2 3.6 6 20 0 123.5 4.3 8 20 0 45.2 3.4 1 21 0 2754.5 26.2 3 21 0 933.6 9.9 5 21 0 2427.3 16.4 7 21 0 474.7 13.4 0 22 0 7287.1 37.9 2 22 0 2303.3 22.2 4 22 0 3874.7 25.4 6 22 0 1079.6 14.4 1 23 0 512.4 13.7 3 23 0 931.9 10.5 5 23 0 737.2 28.1 0 24 0 3525.8 28.2 2 24 0 1457.4 34.6 0 0 1 936.5 5.3 2 0 1 143.1 2.9 -2 0 1 979.9 6.1 4 0 1 75.8 2.8 -4 0 1 4.5 2.2 6 0 1 164.2 4.6 -6 0 1 240.2 5.1 8 0 1 84.4 4.1 -8 0 1 129.6 4.4 10 0 1 141.9 5.7 -10 0 1 111.6 4.9 12 0 1 72.7 5.3 -12 0 1 60.5 4.6 1 1 1 1442.4 15.6 -1 1 1 821.1 16.0 3 1 1 129.4 2.2 -3 1 1 1669.9 10.7 5 1 1 125.7 8.9 -5 1 1 167.6 2.7 7 1 1 33.0 2.1 -7 1 1 277.0 5.3 9 1 1 72.2 14.9 -9 1 1 59.7 3.1 11 1 1 87.8 3.7 -11 1 1 137.3 4.1 -13 1 1 88.2 6.4 0 2 1 683.0 53.3 2 2 1 5238.2 23.4 -2 2 1 229.6 8.5 4 2 1 1860.7 20.0 -4 2 1 3334.7 85.8 6 2 1 912.5 9.7 -6 2 1 864.7 6.4 8 2 1 533.4 7.0 -8 2 1 584.2 6.2 10 2 1 219.9 5.0 -10 2 1 393.8 5.9 12 2 1 278.5 10.9 -12 2 1 378.7 6.7 1 3 1 10824.3 187.2 -1 3 1 1497.2 54.4 3 3 1 758.4 5.8 -3 3 1 8185.4 60.0 5 3 1 267.3 3.8 -5 3 1 616.8 10.1 7 3 1 933.5 23.8 -7 3 1 971.2 7.4 9 3 1 12.0 2.9 -9 3 1 538.3 6.5 11 3 1 1180.9 21.1 -11 3 1 10.8 3.4 -13 3 1 820.7 10.0 0 4 1 3201.8 101.1 2 4 1 2968.1 13.9 -2 4 1 2307.6 45.9 4 4 1 2295.9 19.0 -4 4 1 2426.8 9.4 6 4 1 1661.6 21.7 -6 4 1 835.0 6.5 8 4 1 404.8 5.8 -8 4 1 1857.4 11.1 10 4 1 11.5 3.1 -10 4 1 1194.5 23.7 12 4 1 1172.6 11.7 -12 4 1 13.0 3.4 1 5 1 32099.9 1256.6 -1 5 1 140.9 4.7 3 5 1 13019.4 268.6 -3 5 1 17525.5 228.6 5 5 1 11397.6 209.7 -5 5 1 5011.5 15.0 7 5 1 1603.7 21.5 -7 5 1 19626.4 469.2 9 5 1 2438.8 14.1 -9 5 1 2037.0 12.3 11 5 1 5931.2 33.7 -11 5 1 905.1 10.2 -13 5 1 3059.3 55.5 0 6 1 20506.4 1032.6 2 6 1 24426.5 687.0 -2 6 1 1071.1 29.5 4 6 1 26840.2 136.5 -4 6 1 10574.4 115.5 6 6 1 216.5 4.7 -6 6 1 33162.4 1602.9 8 6 1 11952.1 29.6 -8 6 1 439.0 5.7 10 6 1 732.4 8.6 -10 6 1 8307.7 26.6 12 6 1 5080.8 42.3 -12 6 1 96.2 3.9 1 7 1 3143.0 107.5 -1 7 1 3828.9 84.5 3 7 1 29.4 3.1 -3 7 1 1658.1 32.2 5 7 1 1442.2 8.9 -5 7 1 998.4 27.7 7 7 1 314.9 5.0 -7 7 1 2875.5 100.8 9 7 1 7.3 6.9 -9 7 1 26.6 2.6 11 7 1 1008.8 17.8 -11 7 1 82.2 39.5 -13 7 1 97.1 8.8 0 8 1 113.7 2.4 2 8 1 144.0 4.4 -2 8 1 17.1 1.6 4 8 1 699.5 6.2 -4 8 1 44.2 13.0 6 8 1 194.5 13.2 -6 8 1 1171.0 21.1 8 8 1 156.1 4.5 -8 8 1 179.2 4.3 10 8 1 501.4 7.3 -10 8 1 18.8 2.9 12 8 1 8.7 3.7 -12 8 1 209.0 5.3 1 9 1 4046.6 13.1 -1 9 1 2799.7 28.5 3 9 1 8.2 2.0 -3 9 1 3625.5 24.9 5 9 1 22.0 1.8 -5 9 1 196.1 43.0 7 9 1 132.0 3.6 -7 9 1 601.1 6.7 9 9 1 19.1 4.9 -9 9 1 142.0 3.9 11 9 1 640.9 11.1 -11 9 1 114.9 3.9 0 10 1 215.4 3.4 2 10 1 2788.9 34.9 -2 10 1 107.4 2.7 4 10 1 230.4 4.0 -4 10 1 2065.7 41.9 6 10 1 550.5 27.4 -6 10 1 304.1 11.6 8 10 1 84.6 3.2 -8 10 1 703.4 7.9 10 10 1 610.0 8.8 -10 10 1 55.2 3.0 -12 10 1 412.7 7.2 1 11 1 139.6 3.0 -1 11 1 143.2 3.1 3 11 1 7.8 2.4 -3 11 1 1044.6 17.4 5 11 1 173.4 3.9 -5 11 1 80.6 2.7 7 11 1 234.5 4.8 -7 11 1 74.4 2.9 9 11 1 87.3 4.4 -9 11 1 14.3 4.6 11 11 1 78.0 3.8 -11 11 1 139.1 4.6 0 12 1 290.8 4.8 2 12 1 97.8 2.8 -2 12 1 544.4 5.9 4 12 1 206.3 4.1 -4 12 1 103.8 6.1 6 12 1 121.6 7.4 -6 12 1 147.2 3.6 8 12 1 18.8 5.5 -8 12 1 74.9 3.1 10 12 1 116.9 4.3 -10 12 1 167.4 4.6 -12 12 1 14.7 3.9 1 13 1 1960.8 26.7 -1 13 1 32.8 3.9 3 13 1 92.7 22.0 -3 13 1 1385.5 9.5 5 13 1 510.7 11.0 -5 13 1 12.5 2.4 7 13 1 156.7 4.2 -7 13 1 470.9 6.6 9 13 1 60.4 3.2 -9 13 1 5.3 3.2 -11 13 1 385.3 7.0 0 14 1 270.4 9.6 2 14 1 786.1 7.5 -2 14 1 1048.9 10.6 4 14 1 2420.0 37.0 -4 14 1 304.5 13.1 6 14 1 555.5 13.7 -6 14 1 544.9 7.0 8 14 1 578.8 7.8 -8 14 1 78.6 6.9 10 14 1 1.3 4.3 -10 14 1 589.6 8.3 1 15 1 164.1 7.9 -1 15 1 3461.6 15.3 3 15 1 1724.7 22.4 -3 15 1 54.9 7.3 5 15 1 1164.7 11.1 -5 15 1 564.7 21.5 7 15 1 3.3 3.5 -7 15 1 414.7 35.4 9 15 1 650.7 8.7 -9 15 1 460.8 7.4 -11 15 1 348.9 7.0 0 16 1 8230.7 24.2 2 16 1 7618.5 23.8 -2 16 1 5256.6 28.2 4 16 1 7115.2 122.8 -4 16 1 5611.6 24.9 6 16 1 2695.4 86.5 -6 16 1 6871.6 24.8 8 16 1 3427.9 18.9 -8 16 1 3580.2 62.1 -10 16 1 3053.2 21.9 1 17 1 12548.7 221.6 -1 17 1 259.7 8.0 3 17 1 1490.1 17.4 -3 17 1 5821.9 113.1 5 17 1 3318.3 193.6 -5 17 1 826.0 8.9 7 17 1 372.2 15.8 -7 17 1 6877.0 289.1 9 17 1 539.9 8.3 -9 17 1 234.5 5.7 0 18 1 182.1 7.1 2 18 1 96.9 10.1 -2 18 1 15.0 2.6 4 18 1 3709.1 194.6 -4 18 1 -4.5 7.8 6 18 1 2592.1 186.9 -6 18 1 2662.5 61.9 8 18 1 1196.1 67.2 -8 18 1 402.2 16.9 1 19 1 97.4 6.7 -1 19 1 1025.4 42.8 3 19 1 1118.7 27.8 -3 19 1 38.6 3.7 5 19 1 5.2 3.7 -5 19 1 777.4 23.4 7 19 1 100.6 7.7 -7 19 1 61.3 10.6 -9 19 1 407.5 12.7 0 20 1 8.9 3.2 2 20 1 23.4 6.5 -2 20 1 168.2 4.4 4 20 1 120.0 7.4 -4 20 1 139.7 4.2 6 20 1 399.7 12.1 -6 20 1 494.1 7.7 -8 20 1 297.4 6.9 1 21 1 1007.0 44.7 -1 21 1 843.7 25.0 3 21 1 164.9 8.7 -3 21 1 530.0 15.7 5 21 1 10.4 3.8 -5 21 1 102.3 4.0 -7 21 1 95.9 4.0 0 22 1 58.7 3.2 2 22 1 590.3 26.4 -2 22 1 34.8 3.1 4 22 1 221.5 5.5 -4 22 1 371.5 6.8 -6 22 1 34.8 3.4 1 23 1 161.8 12.5 -1 23 1 43.8 3.2 3 23 1 80.4 3.9 -3 23 1 5.0 3.6 -5 23 1 12.5 4.2 0 24 1 6.1 3.6 2 24 1 6.6 4.4 -2 24 1 38.3 3.2 0 0 2 117.4 3.3 2 0 2 22669.1 159.4 -2 0 2 40547.5 191.0 4 0 2 13285.5 139.1 -4 0 2 19001.3 158.1 6 0 2 11711.2 37.9 -6 0 2 27483.4 211.4 8 0 2 8130.2 36.1 -8 0 2 81.4 3.8 10 0 2 36.6 4.0 -10 0 2 9237.7 38.8 12 0 2 5959.3 37.4 -12 0 2 8030.3 39.6 1 1 2 1446.5 15.1 -1 1 2 2645.4 193.3 3 1 2 405.7 4.3 -3 1 2 13089.3 299.9 5 1 2 16852.5 166.1 -5 1 2 6102.6 16.6 7 1 2 8.3 2.2 -7 1 2 74.0 3.5 9 1 2 2097.1 63.6 -9 1 2 3821.1 23.5 11 1 2 269.5 17.9 -11 1 2 11.8 4.8 -13 1 2 3395.9 21.8 0 2 2 80.6 11.4 2 2 2 37.2 1.7 -2 2 2 18.2 1.2 4 2 2 343.9 6.3 -4 2 2 15.7 4.5 6 2 2 90.7 5.3 -6 2 2 299.0 4.2 8 2 2 31.0 11.2 -8 2 2 10.9 2.5 10 2 2 14.3 3.8 -10 2 2 28.4 2.4 -12 2 2 83.7 4.2 1 3 2 79.7 7.0 -1 3 2 738.2 6.8 3 3 2 133.7 5.8 -3 3 2 5489.6 68.1 5 3 2 5718.9 35.0 -5 3 2 270.8 9.5 7 3 2 1138.8 9.2 -7 3 2 23.2 1.8 9 3 2 578.4 9.6 -9 3 2 3539.2 32.1 11 3 2 273.3 6.0 -11 3 2 296.1 8.8 -13 3 2 1051.9 13.3 0 4 2 85.4 12.1 2 4 2 1810.8 31.8 -2 4 2 3815.8 11.5 4 4 2 4387.7 37.2 -4 4 2 1735.9 22.2 6 4 2 26.1 2.3 -6 4 2 3202.9 76.8 8 4 2 548.5 7.0 -8 4 2 3984.0 68.7 10 4 2 1063.8 10.6 -10 4 2 1.4 2.9 -12 4 2 118.2 7.0 1 5 2 1287.9 68.3 -1 5 2 1079.7 12.4 3 5 2 211.7 3.5 -3 5 2 2293.4 49.6 5 5 2 585.1 14.4 -5 5 2 1227.4 13.4 7 5 2 874.8 23.5 -7 5 2 398.4 14.5 9 5 2 318.0 7.8 -9 5 2 409.5 12.6 11 5 2 147.2 6.0 -11 5 2 303.9 6.0 -13 5 2 158.4 4.9 0 6 2 181.8 12.7 2 6 2 139.2 5.0 -2 6 2 443.8 23.0 4 6 2 901.9 7.2 -4 6 2 102.9 2.6 6 6 2 302.5 5.0 -6 6 2 130.3 3.2 8 6 2 639.5 7.6 -8 6 2 1084.4 27.4 10 6 2 10.7 3.5 -10 6 2 275.7 5.3 -12 6 2 610.7 8.4 1 7 2 1514.0 55.5 -1 7 2 119.1 2.6 3 7 2 113.1 2.9 -3 7 2 4.4 1.7 5 7 2 26.8 2.6 -5 7 2 343.3 11.4 7 7 2 35.0 26.6 -7 7 2 25.4 2.0 9 7 2 447.0 6.9 -9 7 2 42.7 6.5 11 7 2 374.6 7.1 -11 7 2 5.6 3.2 -13 7 2 283.5 10.7 0 8 2 891.9 17.1 2 8 2 432.2 5.0 -2 8 2 5273.5 25.2 4 8 2 397.7 5.2 -4 8 2 2354.5 11.1 6 8 2 18.0 3.5 -6 8 2 1348.9 67.1 8 8 2 122.9 3.8 -8 8 2 18.2 12.8 10 8 2 3.8 3.4 -10 8 2 61.7 3.1 -12 8 2 12.0 5.1 1 9 2 2873.5 59.1 -1 9 2 408.8 8.2 3 9 2 343.9 4.8 -3 9 2 90.5 2.6 5 9 2 514.9 9.5 -5 9 2 1799.7 10.4 7 9 2 171.7 4.2 -7 9 2 569.2 6.6 9 9 2 36.7 2.9 -9 9 2 734.3 8.1 11 9 2 7.1 5.4 -11 9 2 2.7 5.0 0 10 2 4232.9 84.6 2 10 2 6989.3 218.8 -2 10 2 8845.3 28.4 4 10 2 2935.9 37.9 -4 10 2 6009.6 126.3 6 10 2 4353.3 20.6 -6 10 2 7987.0 48.5 8 10 2 2216.2 28.1 -8 10 2 1690.2 11.8 10 10 2 616.1 8.6 -10 10 2 1988.3 19.2 -12 10 2 1237.8 11.9 1 11 2 13305.8 66.6 -1 11 2 2490.6 12.1 3 11 2 1164.4 15.0 -3 11 2 13586.9 534.2 5 11 2 17706.3 244.7 -5 11 2 17154.8 130.8 7 11 2 1230.4 10.6 -7 11 2 459.0 9.5 9 11 2 3100.6 55.0 -9 11 2 4526.2 56.3 -11 11 2 1283.3 14.6 0 12 2 3833.7 101.2 2 12 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-7 5 5 9574.4 396.6 -9 5 5 37.6 3.2 -11 5 5 3894.6 227.6 0 6 5 7439.5 91.6 2 6 5 539.9 33.3 -2 6 5 45.4 3.0 4 6 5 10481.5 58.8 -4 6 5 19985.6 862.0 6 6 5 158.5 5.0 -6 6 5 2705.2 142.1 -8 6 5 2131.0 15.2 -10 6 5 2856.2 50.1 1 7 5 89.0 7.8 -1 7 5 20.9 3.6 3 7 5 502.2 15.6 -3 7 5 514.5 32.3 5 7 5 17.0 4.0 -5 7 5 15.9 3.2 -7 7 5 1865.7 140.4 -9 7 5 1134.5 11.2 -11 7 5 298.3 6.6 0 8 5 148.9 15.1 2 8 5 44.1 3.1 -2 8 5 7.3 3.2 4 8 5 109.1 4.5 -4 8 5 217.6 7.3 6 8 5 24.5 3.4 -6 8 5 63.2 3.4 -8 8 5 56.1 4.0 -10 8 5 147.0 6.3 1 9 5 4.8 3.4 -1 9 5 32.8 3.3 3 9 5 565.7 7.8 -3 9 5 474.7 16.3 5 9 5 255.2 5.8 -5 9 5 173.1 4.6 -7 9 5 1269.4 33.9 -9 9 5 325.2 6.5 0 10 5 437.2 24.0 2 10 5 513.5 7.5 -2 10 5 828.8 38.3 4 10 5 108.7 6.9 -4 10 5 62.8 3.2 -6 10 5 134.4 4.3 -8 10 5 11.5 3.4 -10 10 5 21.0 3.0 1 11 5 2.4 4.9 -1 11 5 7.5 4.6 3 11 5 89.3 5.2 -3 11 5 41.8 2.9 5 11 5 3.1 3.7 -5 11 5 11.1 9.9 -7 11 5 49.8 3.3 -9 11 5 7.2 3.7 0 12 5 55.0 6.1 2 12 5 104.2 9.2 -2 12 5 8.4 4.6 4 12 5 63.7 3.6 -4 12 5 3.4 3.4 -6 12 5 201.5 5.2 -8 12 5 48.9 3.9 1 13 5 76.9 3.8 -1 13 5 5.8 4.4 3 13 5 139.0 4.7 -3 13 5 469.0 8.9 -5 13 5 29.9 3.1 -7 13 5 351.5 11.6 -9 13 5 26.6 3.5 0 14 5 1958.3 14.5 2 14 5 295.4 6.2 -2 14 5 523.3 11.4 -4 14 5 100.5 4.2 -6 14 5 91.1 4.1 -8 14 5 11.3 3.8 1 15 5 556.9 9.8 -1 15 5 743.4 9.3 3 15 5 17.4 13.9 -3 15 5 10.5 4.0 -5 15 5 1095.9 14.2 -7 15 5 64.2 7.1 0 16 5 2500.1 17.0 2 16 5 1413.7 60.9 -2 16 5 1612.4 20.7 -4 16 5 4321.4 43.1 -6 16 5 2489.0 80.9 1 17 5 703.0 9.4 -1 17 5 119.3 4.7 -3 17 5 3606.7 20.2 -5 17 5 608.1 8.7 -2 18 5 903.9 10.5 0 0 6 2987.8 23.5 2 0 6 132.7 7.2 -2 0 6 12475.0 46.3 4 0 6 6444.1 41.8 -4 0 6 3405.1 24.0 -6 0 6 4969.5 30.3 -8 0 6 331.1 9.1 -10 0 6 10025.1 50.5 1 1 6 4163.0 118.9 -1 1 6 151.3 11.9 3 1 6 65.1 14.8 -3 1 6 5395.2 132.6 -5 1 6 200.2 5.0 -7 1 6 1409.3 35.8 -9 1 6 119.5 8.0 0 2 6 2.6 4.8 2 2 6 27.5 3.6 -2 2 6 6.0 3.6 4 2 6 50.9 11.9 -4 2 6 14.1 4.5 -6 2 6 8.4 4.5 -8 2 6 1.5 5.9 -10 2 6 20.8 3.4 1 3 6 862.3 17.6 -1 3 6 96.5 4.0 3 3 6 93.6 4.3 -3 3 6 879.2 31.3 -5 3 6 13.5 3.1 -7 3 6 713.3 27.3 -9 3 6 9.1 3.7 0 4 6 308.6 9.7 2 4 6 -5.5 6.2 -2 4 6 18.8 3.9 4 4 6 401.4 29.5 -4 4 6 4.5 3.5 -6 4 6 1.7 3.2 -8 4 6 753.7 42.6 -10 4 6 469.4 8.1 1 5 6 161.4 11.1 -1 5 6 14.5 5.8 3 5 6 600.0 47.3 -3 5 6 66.3 4.7 -5 5 6 24.4 11.3 -7 5 6 428.1 7.2 -9 5 6 170.0 7.1 0 6 6 50.3 7.2 2 6 6 3.6 3.6 -2 6 6 4.5 3.3 4 6 6 179.8 6.4 -4 6 6 47.2 3.2 -6 6 6 223.9 11.3 -8 6 6 5.4 3.6 1 7 6 36.7 3.2 -1 7 6 105.8 8.1 3 7 6 3.6 3.8 -3 7 6 431.4 7.1 -5 7 6 129.7 4.5 -7 7 6 82.4 6.6 -9 7 6 15.9 3.8 0 8 6 539.8 23.8 2 8 6 24.7 8.9 -2 8 6 17.4 7.1 -4 8 6 13.9 3.7 -6 8 6 1534.4 54.0 -8 8 6 648.0 38.4 1 9 6 4.5 3.7 -1 9 6 537.8 34.4 3 9 6 6.8 5.4 -3 9 6 1043.8 31.2 -5 9 6 327.1 6.8 -7 9 6 23.1 3.1 0 10 6 1075.9 55.8 2 10 6 822.7 41.6 -2 10 6 2260.6 148.0 -4 10 6 1674.8 53.8 -6 10 6 1606.2 21.8 -8 10 6 637.4 9.0 1 11 6 3775.8 271.9 -1 11 6 390.8 22.6 -3 11 6 11313.1 262.5 -5 11 6 395.7 7.6 -7 11 6 1619.1 13.9 0 12 6 1775.4 69.5 -2 12 6 2311.3 138.1 -4 12 6 23.5 3.4 -6 12 6 2798.3 56.4 -1 13 6 785.0 48.3 -3 13 6 869.9 17.5 -5 13 6 466.1 7.9 -2 14 6 98.5 4.5 -4 14 6 15.0 3.8 0 0 7 29.5 4.9 -2 0 7 56.7 5.1 -4 0 7 50.3 4.6 -6 0 7 26.6 4.7 -1 1 7 10.6 3.5 -3 1 7 36.2 3.6 -5 1 7 44.4 7.4 -7 1 7 12.6 3.7 0 2 7 348.7 9.5 -2 2 7 1125.6 11.3 -4 2 7 295.7 6.2 -6 2 7 85.6 4.2 -1 3 7 48.3 26.3 -3 3 7 44.2 3.9 -5 3 7 328.8 13.9 -2 4 7 409.8 8.2 -4 4 7 165.3 5.2 -6 4 7 268.9 6.3 -1 5 7 2106.2 48.4 -3 5 7 1493.4 81.1 -5 5 7 1872.7 99.7 -2 6 7 6844.9 296.1 -4 6 7 180.4 5.5 #==END data_Ri1_523K _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zema M.' 'Dip. Scienze della Terra e Dell'Ambiente, University of Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze, University of Roma Tre, Roma, Italy' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_mineral ; OXO-POTASSIC-FERRO-RICHTERITE ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.53 Fe5 K0.97 Na1.47 O24 Si8' _chemical_formula_weight 980.71 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' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0820 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe3+' 'Fe3+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe2+' 'Fe2+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 10.1516(16) _cell_length_b 18.189(3) _cell_length_c 5.3012(8) _cell_angle_alpha 90 _cell_angle_beta 104.394(12) _cell_angle_gamma 90 _cell_volume 948.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 523(5) _cell_measurement_reflns_used 55 _cell_measurement_theta_min 3 _cell_measurement_theta_max 26 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_density_diffrn 3.435 _exptl_crystal_F_000 958.17 _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.480 _exptl_crystal_size_min 0.320 _exptl_absorpt_coefficient_mu 4.762 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.608 _exptl_absorpt_correction_T_max 0.759 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _diffrn_ambient_temperature 523(5) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'PHILIPS PW1100' _diffrn_measurement_method 'omega-2theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 1996 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 2.239 _diffrn_reflns_theta_max 26.628 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 1029 _reflns_number_gt 863 _reflns_threshold_expression 'I > 3\s(I)' _reflns_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of F > 3sigma(F) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_coef 0.0001041(2) _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_number_reflns 863 _refine_ls_number_parameters 118 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0289 _refine_ls_wR_factor_ref 0.0333 _refine_ls_wR_factor_gt 0.0384 _refine_ls_restrained_S_all 2.275 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1106(3) 0.0896(2) 0.2104(6) 0.0146(10) Uani 0.13(24) 1 d . . P . . O1B O2- 0.1106(3) 0.0896(2) 0.2104(6) 0.0146(10) Uani 0.87(24) 1 d . . P . . O2A O 0.1220(3) 0.1728(2) 0.7260(7) 0.0166(10) Uani 0.38(23) 1 d . . P . . O2B O2- 0.1220(3) 0.1728(2) 0.7260(7) 0.0166(10) Uani 0.62(23) 1 d . . P . . O3A O 0.1075(5) 0.0000 0.7098(9) 0.0180(16) Uani 0.10(16) 2 d S T P . . O3B O2- 0.1075(5) 0.0000 0.7098(9) 0.0180(16) Uani 0.90(16) 2 d S T P . . O4A O 0.3639(4) 0.2448(2) 0.7997(7) 0.0209(11) Uani 0.12(21) 1 d . . P . . O4B O2- 0.3639(4) 0.2448(2) 0.7997(7) 0.0209(11) Uani 0.88(21) 1 d . . P . . O5A O 0.3406(4) 0.1268(2) 0.0844(7) 0.0183(11) Uani 0.49(24) 1 d . . P . . O5B O2- 0.3406(4) 0.1268(2) 0.0844(7) 0.0183(11) Uani 0.51(24) 1 d . . P . . O6A O 0.3360(4) 0.1169(2) 0.5838(7) 0.0190(11) Uani 0.53(24) 1 d . . P . . O6B O2- 0.3360(4) 0.1169(2) 0.5838(7) 0.0190(11) Uani 0.47(24) 1 d . . P . . O7A O 0.3254(5) 0.0000 0.3003(10) 0.0182(16) Uani 0.01(18) 2 d S T P . . O7B O2- 0.3254(5) 0.0000 0.3003(10) 0.0182(16) Uani 0.99(18) 2 d S T P . . T1A Si 0.2729(1) 0.0851(1) 0.2934(2) 0.0106(4) Uani 0.58(20) 1 d . . P . . T1B Si4+ 0.2729(1) 0.0851(1) 0.2934(2) 0.0106(4) Uani 0.42(20) 1 d . . P . . T2A Si 0.2853(1) 0.1702(1) 0.8006(2) 0.0112(4) Uani 0.75(18) 1 d . . P . . T2B Si4+ 0.2853(1) 0.1702(1) 0.8006(2) 0.0112(4) Uani 0.25(18) 1 d . . P . . M1A Fe3+ 0.0000 0.0916(1) 0.5000 0.0139(3) Uani 0.095 2 d S T P . . M1B Fe2+ 0.0000 0.0916(1) 0.5000 0.0139(3) Uani 0.905 2 d S T P . . M2A Fe3+ 0.0000 0.1842(5) 0.0000 0.0134(3) Uani 0.235 2 d S T P . . M2B Fe2+ 0.0000 0.1842(5) 0.0000 0.0134(3) Uani 0.765 2 d S T P . . M3A Fe3+ 0.0000 0.0000 0.0000 0.0132(4) Uani 0.130 4 d S T P . . M3B Fe2+ 0.0000 0.0000 0.0000 0.0132(4) Uani 0.870 4 d S T P . . M4A Na+ 0.0000 0.2777(1) 0.5000 0.0247(10) Uani 0.736(20) 2 d S T P . . M4B Ca2+ 0.0000 0.2777(1) 0.5000 0.0247(10) Uani 0.264(20) 2 d S T P . . A K+ 0.0000 0.5000 0.0000 0.0281(14) Uani 0.575(3) 4 d S T P . . AM K+ 0.0339(9) 0.5000 0.0845(16) 0.0303(28) Uani 0.195(5) 2 d S T 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1A 0.0161(16) 0.0194(18) 0.0091(15) -0.0007(14) 0.0046(13) -0.0009(13) O1B 0.0161(16) 0.0194(18) 0.0091(15) -0.0007(14) 0.0046(13) -0.0009(13) O2A 0.0163(16) 0.0203(18) 0.0129(16) -0.0015(14) 0.0034(13) -0.0029(14) O2B 0.0163(16) 0.0203(18) 0.0129(16) -0.0015(14) 0.0034(13) -0.0029(14) O3A 0.0203(26) 0.0186(25) 0.0154(24) 0.0000 0.0052(20) 0.0000 O3B 0.0203(26) 0.0186(25) 0.0154(24) 0.0000 0.0052(20) 0.0000 O4A 0.0260(19) 0.0204(18) 0.0172(18) -0.0082(15) 0.0069(15) -0.0008(15) O4B 0.0260(19) 0.0204(18) 0.0172(18) -0.0082(15) 0.0069(15) -0.0008(15) O5A 0.0199(18) 0.0230(18) 0.0132(16) 0.0018(15) 0.0060(13) 0.0068(14) O5B 0.0199(18) 0.0230(18) 0.0132(16) 0.0018(15) 0.0060(13) 0.0068(14) O6A 0.0226(18) 0.0233(18) 0.0110(15) 0.0004(15) 0.0038(13) -0.0063(14) O6B 0.0226(18) 0.0233(18) 0.0110(15) 0.0004(15) 0.0038(13) -0.0063(14) O7A 0.0184(24) 0.0163(25) 0.0209(26) 0.0000 0.0066(20) 0.0000 O7B 0.0184(24) 0.0163(25) 0.0209(26) 0.0000 0.0066(20) 0.0000 T1A 0.0131(6) 0.0114(7) 0.0077(5) -0.0005(5) 0.0034(5) -0.0002(5) T1B 0.0131(6) 0.0114(7) 0.0077(5) -0.0005(5) 0.0034(5) -0.0002(5) T2A 0.0133(6) 0.0131(7) 0.0077(5) -0.0019(5) 0.0033(5) -0.0006(5) T2B 0.0133(6) 0.0131(7) 0.0077(5) -0.0019(5) 0.0033(5) -0.0006(5) M1A 0.0172(5) 0.0151(5) 0.0105(5) 0.0000 0.0057(4) 0.0000 M1B 0.0172(5) 0.0151(5) 0.0105(5) 0.0000 0.0057(4) 0.0000 M2A 0.0140(4) 0.0139(5) 0.0129(5) 0.0000 0.0045(4) 0.0000 M2B 0.0140(4) 0.0139(5) 0.0129(5) 0.0000 0.0045(4) 0.0000 M3A 0.0174(7) 0.0124(7) 0.0098(6) 0.0000 0.0034(5) 0.0000 M3B 0.0174(7) 0.0124(7) 0.0098(6) 0.0000 0.0034(5) 0.0000 M4A 0.0309(16) 0.0211(15) 0.0279(16) 0.0000 0.0181(11) 0.0000 M4B 0.0309(16) 0.0211(15) 0.0279(16) 0.0000 0.0181(11) 0.0000 A 0.0166(19) 0.0419(27) 0.0278(22) 0.0000 0.0093(17) 0.0000 AM 0.0236(44) 0.0463(55) 0.0149(37) 0.0000 -0.0069(30) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.598(4) . ? T1A O6A 1.620(4) . ? T1A O5A 1.630(4) . ? T1A O7A 1.634(2) . ? T2A O4A 1.575(4) . ? T2A O2A 1.607(4) . ? T2A O5A 1.668(4) 1_556 ? T2A O6A 1.680(4) . ? M1A O2A 2.100(3) . ? M1A O2A 2.100(3) 6_556 ? M1A O1A 2.116(3) 6_556 ? M1A O1A 2.116(3) . ? M1A O3A 2.145(3) 5_556 ? M1A O3A 2.145(3) . ? M2A O4A 1.993(4) 7_556 ? M2A O4A 1.993(4) 4_454 ? M2A O2A 2.140(3) 6_556 ? M2A O2A 2.140(3) 1_554 ? M2A O1A 2.200(3) 6 ? M2A O1A 2.200(3) . ? M3A O3A 2.095(5) 5_556 ? M3A O3A 2.095(5) 1_554 ? M3A O1A 2.130(3) . ? M3A O1A 2.130(3) 5 ? M3A O1A 2.130(3) 2 ? M3A O1A 2.130(3) 6 ? M4A O4A 2.386(4) 4_455 ? M4A O4A 2.386(4) 7_556 ? M4A O2A 2.422(4) 6_556 ? M4A O2A 2.422(4) . ? M4A O6A 2.649(4) 7_556 ? M4A O6A 2.649(4) 4_455 ? M4A O5A 2.953(4) 7_556 ? M4A O5A 2.953(4) 4_455 ? A O7A 2.660(5) 3_455 ? A O7A 2.660(5) 7 ? A O5A 2.915(4) 8 ? A O5A 2.915(4) 4_455 ? A O5A 2.915(4) 3_455 ? A O5A 2.915(4) 7 ? A O6A 3.215(4) 8_556 ? A O6A 3.215(4) 4_454 ? A O6A 3.215(4) 3_454 ? A O6A 3.215(4) 7_556 ? AM O7A 2.644(5) 3_455 ? AM O7A 2.766(5) 7 ? AM O6A 2.864(4) 8_556 ? AM O6A 2.864(4) 7_556 ? AM O5A 2.883(4) 8 ? AM O5A 2.883(4) 7 ? AM O5A 3.028(4) 4_455 ? AM O5A 3.028(4) 3_455 ? AM O7A 3.219(5) 7_556 ? 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 O1A T1A O6A 112.4(2) . . ? O1A T1A O5A 111.6(2) . . ? O6A T1A O5A 110.2(2) . . ? O1A T1A O7A 111.3(2) . . ? O6A T1A O7A 105.5(2) . . ? O5A T1A O7A 105.4(2) . . ? O4A T2A O2A 117.8(2) . . ? O4A T2A O5A 110.7(2) . 1_556 ? O2A T2A O5A 109.3(2) . 1_556 ? O4A T2A O6A 104.7(2) . . ? O2A T2A O6A 108.7(2) . . ? O5A T2A O6A 104.6(2) 1_556 . ? O2A M1A O2A 90.7(2) . 6_556 ? O2A M1A O1A 86.7(1) . 6_556 ? O2A M1A O1A 94.7(1) 6_556 6_556 ? O2A M1A O1A 94.7(1) . . ? O2A M1A O1A 86.7(1) 6_556 . ? O1A M1A O1A 178.0(2) 6_556 . ? O2A M1A O3A 173.6(2) . 5_556 ? O2A M1A O3A 95.7(1) 6_556 5_556 ? O1A M1A O3A 94.0(2) 6_556 5_556 ? O1A M1A O3A 84.5(2) . 5_556 ? O2A M1A O3A 95.7(1) . . ? O2A M1A O3A 173.6(2) 6_556 . ? O1A M1A O3A 84.5(2) 6_556 . ? O1A M1A O3A 94.0(2) . . ? O3A M1A O3A 78.0(2) 5_556 . ? O4A M2A O4A 99.3(2) 7_556 4_454 ? O4A M2A O2A 98.2(1) 7_556 6_556 ? O4A M2A O2A 89.0(1) 4_454 6_556 ? O4A M2A O2A 89.0(1) 7_556 1_554 ? O4A M2A O2A 98.2(1) 4_454 1_554 ? O2A M2A O2A 168.9(2) 6_556 1_554 ? O4A M2A O1A 167.2(1) 7_556 6 ? O4A M2A O1A 92.1(1) 4_454 6 ? O2A M2A O1A 87.7(1) 6_556 6 ? O2A M2A O1A 83.6(1) 1_554 6 ? O4A M2A O1A 92.1(1) 7_556 . ? O4A M2A O1A 167.2(1) 4_454 . ? O2A M2A O1A 83.6(1) 6_556 . ? O2A M2A O1A 87.7(1) 1_554 . ? O1A M2A O1A 77.1(1) 6 . ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 85.3(1) 5_556 . ? O3A M3A O1A 94.7(1) 1_554 . ? O3A M3A O1A 94.7(1) 5_556 5 ? O3A M3A O1A 85.3(1) 1_554 5 ? O1A M3A O1A 180.0 . 5 ? O3A M3A O1A 85.3(1) 5_556 2 ? O3A M3A O1A 94.7(1) 1_554 2 ? O1A M3A O1A 99.8(2) . 2 ? O1A M3A O1A 80.2(2) 5 2 ? O3A M3A O1A 94.7(1) 5_556 6 ? O3A M3A O1A 85.3(1) 1_554 6 ? O1A M3A O1A 80.2(2) . 6 ? O1A M3A O1A 99.8(2) 5 6 ? O1A M3A O1A 180.0 2 6 ? O4A M4A O4A 160.2(2) 4_455 7_556 ? O4A M4A O2A 83.4(1) 4_455 6_556 ? O4A M4A O2A 81.1(1) 7_556 6_556 ? O4A M4A O2A 81.1(1) 4_455 . ? O4A M4A O2A 83.4(1) 7_556 . ? O2A M4A O2A 76.1(2) 6_556 . ? O4A M4A O6A 136.7(1) 4_455 7_556 ? O4A M4A O6A 61.3(1) 7_556 7_556 ? O2A M4A O6A 138.8(1) 6_556 7_556 ? O2A M4A O6A 112.8(1) . 7_556 ? O4A M4A O6A 61.3(1) 4_455 4_455 ? O4A M4A O6A 136.7(1) 7_556 4_455 ? O2A M4A O6A 112.8(1) 6_556 4_455 ? O2A M4A O6A 138.8(1) . 4_455 ? O6A M4A O6A 87.2(2) 7_556 4_455 ? O4A M4A O5A 84.5(1) 4_455 7_556 ? O4A M4A O5A 107.3(2) 7_556 7_556 ? O2A M4A O5A 161.8(1) 6_556 7_556 ? O2A M4A O5A 88.6(1) . 7_556 ? O6A M4A O5A 56.5(1) 7_556 7_556 ? O6A M4A O5A 72.5(1) 4_455 7_556 ? O4A M4A O5A 107.3(1) 4_455 4_455 ? O4A M4A O5A 84.5(1) 7_556 4_455 ? O2A M4A O5A 88.6(1) 6_556 4_455 ? O2A M4A O5A 161.8(1) . 4_455 ? O6A M4A O5A 72.5(1) 7_556 4_455 ? O6A M4A O5A 56.5(1) 4_455 4_455 ? O5A M4A O5A 107.9(1) 7_556 4_455 ? O7A A O7A 180.0 3_455 7 ? O7A A O5A 124.7(1) 3_455 8 ? O7A A O5A 55.3(1) 7 8 ? O7A A O5A 55.3(1) 3_455 4_455 ? O7A A O5A 124.7(1) 7 4_455 ? O5A A O5A 180.0 8 4_455 ? O7A A O5A 55.3(1) 3_455 3_455 ? O7A A O5A 124.7(1) 7 3_455 ? O5A A O5A 75.4(1) 8 3_455 ? O5A A O5A 104.6(1) 4_455 3_455 ? O7A A O5A 124.7(1) 3_455 7 ? O7A A O5A 55.3(1) 7 7 ? O5A A O5A 104.6(1) 8 7 ? O5A A O5A 75.4(1) 4_455 7 ? O5A A O5A 180.0 3_455 7 ? O7A A O6A 84.1(1) 3_455 8_556 ? O7A A O6A 95.9(1) 7 8_556 ? O5A A O6A 50.9(1) 8 8_556 ? O5A A O6A 129.1(1) 4_455 8_556 ? O5A A O6A 65.4(1) 3_455 8_556 ? O5A A O6A 114.6(1) 7 8_556 ? O7A A O6A 95.9(1) 3_455 4_454 ? O7A A O6A 84.1(1) 7 4_454 ? O5A A O6A 129.1(1) 8 4_454 ? O5A A O6A 50.9(1) 4_455 4_454 ? O5A A O6A 114.6(1) 3_455 4_454 ? O5A A O6A 65.4(1) 7 4_454 ? O6A A O6A 180.0 8_556 4_454 ? O7A A O6A 95.9(1) 3_455 3_454 ? O7A A O6A 84.1(1) 7 3_454 ? O5A A O6A 65.4(1) 8 3_454 ? O5A A O6A 114.6(1) 4_455 3_454 ? O5A A O6A 50.9(1) 3_455 3_454 ? O5A A O6A 129.1(1) 7 3_454 ? O6A A O6A 97.2(1) 8_556 3_454 ? O6A A O6A 82.8(1) 4_454 3_454 ? O7A A O6A 84.1(1) 3_455 7_556 ? O7A A O6A 95.9(1) 7 7_556 ? O5A A O6A 114.6(1) 8 7_556 ? O5A A O6A 65.4(1) 4_455 7_556 ? O5A A O6A 129.1(1) 3_455 7_556 ? O5A A O6A 50.9(1) 7 7_556 ? O6A A O6A 82.8(1) 8_556 7_556 ? O6A A O6A 97.2(1) 4_454 7_556 ? O6A A O6A 180.0 3_454 7_556 ? O7A AM O7A 159.2(1) 3_455 7 ? O7A AM O6A 91.8(1) 3_455 8_556 ? O7A AM O6A 102.1(1) 7 8_556 ? O7A AM O6A 91.8(1) 3_455 7_556 ? O7A AM O6A 102.1(1) 7 7_556 ? O6A AM O6A 95.9(1) 8_556 7_556 ? O7A AM O5A 126.7(1) 3_455 8 ? O7A AM O5A 54.7(1) 7 8 ? O6A AM O5A 54.9(1) 8_556 8 ? O6A AM O5A 127.8(1) 7_556 8 ? O7A AM O5A 126.7(1) 3_455 7 ? O7A AM O5A 54.7(1) 7 7 ? O6A AM O5A 127.8(1) 8_556 7 ? O6A AM O5A 54.9(1) 7_556 7 ? O5A AM O5A 106.3(1) 8 7 ? O7A AM O5A 54.0(1) 3_455 4_455 ? O7A AM O5A 116.9(1) 7 4_455 ? O6A AM O5A 140.0(1) 8_556 4_455 ? O6A AM O5A 68.6(1) 7_556 4_455 ? O5A AM O5A 161.0(1) 8 4_455 ? O5A AM O5A 74.2(1) 7 4_455 ? O7A AM O5A 54.0(1) 3_455 3_455 ? O7A AM O5A 116.9(1) 7 3_455 ? O6A AM O5A 68.6(1) 8_556 3_455 ? O6A AM O5A 140.0(1) 7_556 3_455 ? O5A AM O5A 74.2(1) 8 3_455 ? O5A AM O5A 161.0(1) 7 3_455 ? O5A AM O5A 99.2(1) 4_455 3_455 ? O7A AM O7A 76.3(1) 3_455 7_556 ? O7A AM O7A 124.5(1) 7 7_556 ? O6A AM O7A 50.0(1) 8_556 7_556 ? O6A AM O7A 50.0(1) 7_556 7_556 ? O5A AM O7A 101.3(1) 8 7_556 ? O5A AM O7A 101.3(1) 7 7_556 ? O5A AM O7A 97.2(1) 4_455 7_556 ? O5A AM O7A 97.2(1) 3_455 7_556 ? T1A O5A T2A 136.9(1) . 1_554 ? T1A O6A T2A 137.8(1) . . ? T1A O7A T1A 142.5(1) . 2 ? O5A O6A O5A 172.0(1) 1_556 . ? O6A O7A O6A 110.3(1) 2 . ? _refine_diff_density_max 0.91 _refine_diff_density_min -0.68 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 2 0 13.7 1.1 0 4 0 3193.7 41.7 0 6 0 229.8 4.6 0 8 0 303.8 5.3 0 10 0 12963.3 131.6 0 12 0 19004.3 176.8 0 14 0 770.9 11.0 0 16 0 104.7 6.2 0 18 0 52.0 5.8 0 20 0 258.1 9.0 0 22 0 4243.7 33.7 1 1 0 4878.9 122.5 1 3 0 422.3 7.6 1 5 0 40.9 12.6 1 7 0 772.6 8.1 1 9 0 1135.7 7.3 1 11 0 13502.6 173.5 1 13 0 46.4 8.1 1 15 0 48.3 4.2 1 17 0 98.3 4.6 1 19 0 125.3 5.5 1 21 0 1883.9 43.1 2 0 0 2091.3 8.2 2 2 0 8.5 4.3 2 4 0 5714.0 45.6 2 6 0 373.4 11.8 2 8 0 21.6 15.5 2 10 0 5073.9 28.7 2 12 0 11.1 4.5 2 14 0 102.4 4.2 2 16 0 321.9 30.0 2 18 0 0.0 5.6 2 20 0 940.6 10.9 2 22 0 1382.6 13.6 3 1 0 13294.9 233.2 3 3 0 4910.2 427.0 3 5 0 1617.7 74.1 3 7 0 364.2 12.4 3 9 0 179.1 3.8 3 11 0 7584.3 154.9 3 13 0 180.1 4.8 3 15 0 24.8 4.8 3 17 0 342.0 6.9 3 19 0 522.4 8.6 3 21 0 604.1 21.0 4 0 0 7576.7 86.3 4 2 0 289.6 4.9 4 4 0 1.7 2.9 4 6 0 204.1 8.2 4 8 0 4727.6 154.4 4 10 0 5905.3 274.5 4 12 0 4248.2 109.3 4 14 0 38.0 3.8 4 16 0 504.9 7.9 4 18 0 29.2 9.0 4 20 0 56.9 6.8 5 1 0 1430.1 9.0 5 3 0 420.0 11.1 5 5 0 11.1 3.5 5 7 0 179.6 5.2 5 9 0 50.9 3.5 5 11 0 183.1 7.4 5 13 0 1403.6 71.8 5 15 0 413.7 7.3 5 17 0 31.5 4.8 5 19 0 100.3 8.1 6 0 0 11823.5 133.8 6 2 0 110.4 4.1 6 4 0 85.5 8.9 6 6 0 625.1 18.5 6 8 0 1372.3 81.2 6 10 0 2167.9 78.3 6 12 0 15.0 7.1 6 14 0 70.8 6.7 6 16 0 1202.3 87.6 6 18 0 193.0 6.5 6 20 0 98.7 12.3 7 1 0 5936.0 175.7 7 3 0 2491.4 84.8 7 5 0 38.1 6.3 7 7 0 540.3 61.8 7 9 0 2477.0 136.8 7 11 0 13203.9 583.6 7 13 0 320.7 10.0 7 15 0 964.4 46.5 7 17 0 21.1 6.1 8 0 0 12270.8 42.0 8 2 0 22.3 4.5 8 4 0 36.0 3.8 8 6 0 191.9 5.3 8 8 0 333.0 13.5 8 10 0 2670.3 150.3 8 12 0 3046.3 181.2 8 14 0 63.6 4.6 8 16 0 6.2 5.5 9 1 0 1323.1 22.0 9 3 0 -2.6 7.3 9 5 0 13.0 10.0 9 7 0 429.8 19.5 9 9 0 901.1 46.7 9 11 0 1002.2 33.5 9 13 0 694.8 59.1 9 15 0 449.4 8.7 10 0 0 5087.3 32.1 10 2 0 4.9 5.6 10 4 0 21.7 5.4 10 6 0 748.6 29.5 10 8 0 769.1 97.5 10 10 0 1630.5 108.5 10 12 0 2088.9 151.0 11 1 0 2521.7 48.2 11 3 0 469.1 33.2 11 5 0 120.5 5.6 11 7 0 396.9 44.4 11 9 0 68.3 6.5 12 0 0 672.1 14.5 12 2 0 190.7 10.7 12 4 0 6.2 5.8 0 0 1 747.7 4.9 0 2 1 581.9 19.6 0 4 1 2555.5 36.4 0 6 1 15862.3 514.4 0 8 1 84.0 4.7 0 10 1 135.4 3.5 0 12 1 186.2 4.4 0 14 1 246.4 14.2 0 16 1 6127.8 215.5 0 18 1 136.1 5.2 0 20 1 4.4 5.2 0 22 1 21.9 5.8 1 1 1 1189.5 101.5 -1 1 1 630.9 40.8 1 3 1 9858.2 1965.5 -1 3 1 1236.2 25.7 1 5 1 28332.7 546.6 -1 5 1 150.4 35.9 1 7 1 2835.6 143.3 -1 7 1 3280.3 96.6 1 9 1 3192.6 44.7 -1 9 1 2336.2 14.7 1 11 1 109.6 9.0 -1 11 1 149.3 5.4 1 13 1 1528.2 28.1 -1 13 1 20.5 4.5 1 15 1 82.3 8.0 -1 15 1 2947.2 174.1 1 17 1 9600.2 237.1 -1 17 1 200.8 15.6 1 19 1 106.5 13.0 -1 19 1 703.4 22.1 1 21 1 619.4 36.3 -1 21 1 691.9 46.8 2 0 1 127.6 3.8 -2 0 1 1070.7 6.9 2 2 1 4650.6 678.2 -2 2 1 191.2 16.4 2 4 1 2797.5 266.9 -2 4 1 2236.2 7.8 2 6 1 20888.0 380.4 -2 6 1 903.6 9.0 2 8 1 115.2 3.1 -2 8 1 13.0 3.0 2 10 1 2204.5 30.1 -2 10 1 89.8 3.5 2 12 1 50.4 3.6 -2 12 1 360.5 22.4 2 14 1 599.7 7.8 -2 14 1 730.0 31.2 2 16 1 5851.8 36.3 -2 16 1 3944.9 192.0 2 18 1 39.8 8.2 -2 18 1 33.8 11.0 2 20 1 15.3 6.7 -2 20 1 112.0 8.5 2 22 1 422.3 8.2 -2 22 1 1.1 5.7 3 1 1 134.7 4.9 -3 1 1 1421.4 6.5 3 3 1 545.2 8.4 -3 3 1 6899.2 457.3 3 5 1 11412.5 306.3 -3 5 1 13640.0 823.2 3 7 1 20.8 2.8 -3 7 1 1264.3 23.0 3 9 1 3.9 4.0 -3 9 1 2678.2 71.0 3 11 1 4.2 4.7 -3 11 1 672.5 6.9 3 13 1 55.3 4.3 -3 13 1 1222.4 9.9 3 15 1 1423.1 11.8 -3 15 1 47.0 6.3 3 17 1 1140.4 11.4 -3 17 1 4447.6 132.7 3 19 1 758.3 25.2 -3 19 1 -7.6 5.6 3 21 1 167.1 6.4 -3 21 1 338.0 27.6 4 0 1 57.6 3.6 -4 0 1 7.3 3.5 4 2 1 1751.9 13.3 -4 2 1 2749.0 13.5 4 4 1 1888.4 9.5 -4 4 1 2013.2 32.1 4 6 1 23173.0 739.9 -4 6 1 8798.1 75.5 4 8 1 590.2 6.5 -4 8 1 21.3 3.0 4 10 1 222.0 8.0 -4 10 1 1558.8 33.3 4 12 1 118.2 4.6 -4 12 1 54.9 3.9 4 14 1 1954.0 13.4 -4 14 1 209.4 8.7 4 16 1 5379.6 31.3 -4 16 1 4284.2 158.9 4 18 1 2770.4 75.0 -4 18 1 27.2 13.4 4 20 1 82.5 5.7 -4 20 1 88.6 5.2 5 1 1 125.9 13.6 -5 1 1 149.1 3.2 5 3 1 185.7 4.0 -5 3 1 455.4 5.0 5 5 1 10928.5 138.7 -5 5 1 4205.5 130.5 5 7 1 1275.3 9.5 -5 7 1 755.5 9.8 5 9 1 16.0 5.2 -5 9 1 139.1 4.2 5 11 1 94.5 4.8 -5 11 1 71.9 8.8 5 13 1 450.1 14.4 -5 13 1 -2.1 5.4 5 15 1 998.9 19.8 -5 15 1 446.2 29.1 5 17 1 2722.0 24.9 -5 17 1 508.1 25.2 5 19 1 0.0 5.9 -5 19 1 544.7 33.1 -5 21 1 124.5 6.0 6 0 1 120.7 5.5 -6 0 1 226.8 6.0 6 2 1 654.5 20.6 -6 2 1 775.8 27.5 6 4 1 1341.3 10.8 -6 4 1 673.4 8.4 6 6 1 257.0 12.0 -6 6 1 26245.4 154.5 6 8 1 131.1 4.7 -6 8 1 860.6 9.2 6 10 1 493.1 21.9 -6 10 1 231.9 5.4 6 12 1 54.7 4.4 -6 12 1 94.3 4.6 6 14 1 416.6 7.7 -6 14 1 452.3 26.5 6 16 1 1945.2 24.9 -6 16 1 4931.2 187.3 6 18 1 2120.5 42.2 -6 18 1 1906.5 26.8 -6 20 1 322.2 8.2 7 1 1 46.7 3.9 -7 1 1 230.4 4.8 7 3 1 667.2 31.3 -7 3 1 769.3 17.5 7 5 1 1294.0 30.5 -7 5 1 15594.4 199.5 7 7 1 191.9 5.3 -7 7 1 2292.6 13.3 7 9 1 116.9 5.1 -7 9 1 446.7 6.9 7 11 1 242.7 10.4 -7 11 1 53.7 9.2 7 13 1 96.2 7.8 -7 13 1 368.9 28.2 7 15 1 21.7 5.8 -7 15 1 320.4 14.0 7 17 1 247.0 18.1 -7 17 1 5084.8 103.8 -7 19 1 47.6 8.6 8 0 1 78.6 6.3 -8 0 1 84.0 6.0 8 2 1 576.6 8.3 -8 2 1 409.9 6.9 8 4 1 329.5 22.9 -8 4 1 1478.2 41.3 8 6 1 9875.9 377.6 -8 6 1 272.7 6.6 8 8 1 147.8 7.8 -8 8 1 103.3 4.6 8 10 1 78.7 4.9 -8 10 1 505.9 7.6 8 12 1 13.9 5.4 -8 12 1 37.3 4.5 8 14 1 474.8 21.8 -8 14 1 63.5 10.6 8 16 1 2441.4 18.2 -8 16 1 2510.4 76.6 9 1 1 32.7 4.8 -9 1 1 53.4 5.4 9 3 1 -1.4 12.2 -9 3 1 374.5 6.7 9 5 1 2048.5 69.4 -9 5 1 1448.9 11.9 9 7 1 -1.5 9.9 -9 7 1 21.0 5.3 9 9 1 23.3 5.7 -9 9 1 87.6 5.0 9 11 1 23.2 5.2 -9 11 1 27.6 6.2 9 13 1 64.9 4.7 -9 13 1 18.9 11.7 -9 15 1 332.6 7.6 10 0 1 135.1 7.8 -10 0 1 77.8 7.2 10 2 1 108.7 6.1 -10 2 1 354.8 7.1 10 4 1 11.0 5.7 -10 4 1 828.6 21.1 10 6 1 442.8 12.3 -10 6 1 6090.3 25.1 10 8 1 387.3 33.3 -10 8 1 23.6 4.5 10 10 1 409.8 8.0 -10 10 1 51.0 5.8 -10 12 1 74.5 5.4 -10 14 1 406.3 8.3 11 1 1 75.5 5.5 -11 1 1 98.2 4.9 11 3 1 938.1 11.7 -11 3 1 -4.9 7.3 11 5 1 4741.6 126.2 -11 5 1 686.8 20.0 11 7 1 851.9 29.2 -11 7 1 37.4 16.1 -11 9 1 71.1 10.8 -11 11 1 62.6 9.0 -12 0 1 53.1 6.3 -12 2 1 214.6 6.4 -12 4 1 8.9 5.4 -12 6 1 17.6 5.9 0 0 2 112.8 4.1 0 2 2 48.1 2.5 0 4 2 47.1 4.8 0 6 2 123.8 6.2 0 8 2 679.9 29.0 0 10 2 3373.4 63.4 0 12 2 3235.0 61.3 0 14 2 110.6 10.3 0 16 2 575.2 18.8 0 18 2 17.7 5.7 0 20 2 253.0 6.8 1 1 2 1351.4 54.9 -1 1 2 1900.8 7.9 1 3 2 38.9 4.7 -1 3 2 501.4 4.6 1 5 2 1187.7 93.3 -1 5 2 838.1 43.1 1 7 2 1193.8 16.4 -1 7 2 71.9 2.8 1 9 2 2011.2 23.3 -1 9 2 348.9 5.2 1 11 2 10929.7 201.5 -1 11 2 2013.8 68.1 1 13 2 622.9 10.9 -1 13 2 1506.9 108.7 1 15 2 528.9 8.6 -1 15 2 257.6 18.3 1 17 2 31.6 5.5 -1 17 2 20.5 5.6 1 19 2 332.0 13.2 -1 19 2 134.8 6.9 1 21 2 1175.4 12.5 -1 21 2 1343.2 47.8 2 0 2 19143.3 145.9 -2 0 2 39890.4 196.1 2 2 2 45.8 19.4 -2 2 2 28.6 4.3 2 4 2 1547.3 128.7 -2 4 2 3553.4 65.5 2 6 2 86.7 4.3 -2 6 2 375.9 57.0 2 8 2 466.8 9.9 -2 8 2 4379.5 107.5 2 10 2 5563.9 107.4 -2 10 2 6929.3 264.0 2 12 2 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16.2 -6 0 6 4021.3 31.1 -6 2 6 -4.5 5.8 -6 4 6 6.7 14.3 -6 6 6 137.5 17.1 -6 8 6 1252.2 80.7 -7 1 6 1254.8 13.3 -7 3 6 513.2 9.4 -7 5 6 293.2 8.0 -8 0 6 129.7 8.7 -8 2 6 5.6 15.4 #==END data_Ri1_673K _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zema M.' 'Dip. Scienze della Terra e Dell'Ambiente, University of Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze, University of Roma Tre, Roma, Italy' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_mineral ; OXO-POTASSIC-FERRO-RICHTERITE ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.78 Fe5 K0.88 Na1.22 O24 Si8' _chemical_formula_weight 981.58 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' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0820 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe3+' 'Fe3+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe2+' 'Fe2+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 10.0040(17) _cell_length_b 18.134(3) _cell_length_c 5.2753(8) _cell_angle_alpha 90 _cell_angle_beta 104.883(12) _cell_angle_gamma 90 _cell_volume 924.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 673(5) _cell_measurement_reflns_used 48 _cell_measurement_theta_min 3 _cell_measurement_theta_max 26 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_density_diffrn 3.525 _exptl_crystal_F_000 959.39 _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.480 _exptl_crystal_size_min 0.320 _exptl_absorpt_coefficient_mu 4.925 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.608 _exptl_absorpt_correction_T_max 0.759 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _diffrn_ambient_temperature 673(5) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'PHILIPS PW1100' _diffrn_measurement_method 'omega-2theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 1954 _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 2.246 _diffrn_reflns_theta_max 26.617 _diffrn_measured_fraction_theta_max 0.995 _reflns_number_total 1007 _reflns_number_gt 845 _reflns_threshold_expression 'I > 3\s(I)' _reflns_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of F > 3sigma(F) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_coef 0.0001041(2) _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_number_reflns 845 _refine_ls_number_parameters 118 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0520 _refine_ls_R_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.0663 _refine_ls_wR_factor_gt 0.0640 _refine_ls_restrained_S_all 4.014 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1138(7) 0.0895(3) 0.2238(12) 0.0206(20) Uani 0.01(41) 1 d . . P . . O1B O2- 0.1138(7) 0.0895(3) 0.2238(12) 0.0206(20) Uani 0.99(41) 1 d . . P . . O2A O 0.1194(7) 0.1659(4) 0.7175(12) 0.0228(21) Uani 0.18(40) 1 d . . P . . O2B O2- 0.1194(7) 0.1659(4) 0.7175(12) 0.0228(21) Uani 0.82(40) 1 d . . P . . O3A O 0.1021(10) 0.0000 0.7152(18) 0.0223(29) Uani 0.01(27) 2 d S T P . . O3B O2- 0.1021(10) 0.0000 0.7152(18) 0.0223(29) Uani 0.99(27) 2 d S T P . . O4A O 0.3578(8) 0.2466(4) 0.8064(14) 0.0302(24) Uani 0.12(39) 1 d . . P . . O4B O2- 0.3578(8) 0.2466(4) 0.8064(14) 0.0302(24) Uani 0.88(39) 1 d . . P . . O5A O 0.3446(7) 0.1270(4) 0.0897(13) 0.0254(21) Uani 0.99(42) 1 d . . P . . O5B O2- 0.3446(7) 0.1270(4) 0.0897(13) 0.0254(21) Uani 0.01(42) 1 d . . P . . O6A O 0.3455(7) 0.1195(4) 0.5899(13) 0.0254(21) Uani 0.99(42) 1 d . . P . . O6B O2- 0.3455(7) 0.1195(4) 0.5899(13) 0.0254(21) Uani 0.01(42) 1 d . . P . . O7A O 0.3332(10) 0.0000 0.3140(19) 0.0269(32) Uani 0.46(30) 2 d S T P . . O7B O2- 0.3332(10) 0.0000 0.3140(19) 0.0269(32) Uani 0.54(30) 2 d S T P . . T1A Si 0.2794(3) 0.0848(1) 0.3017(5) 0.0167(7) Uani 0.99(33) 1 d . . P . . T1B Si4+ 0.2794(3) 0.0848(1) 0.3017(5) 0.0167(7) Uani 0.01(33) 1 d . . P . . T2A Si 0.2861(3) 0.1690(1) 0.8030(5) 0.0176(7) Uani 0.99(31) 1 d . . P . . T2B Si4+ 0.2861(3) 0.1690(1) 0.8030(5) 0.0176(7) Uani 0.01(31) 1 d . . P . . M1A Fe3+ 0.0000 0.0805(1) 0.5000 0.0197(6) Uani 0.875 2 d S T P . . M1B Fe2+ 0.0000 0.0805(1) 0.5000 0.0197(6) Uani 0.125 2 d S T P . . M2A Fe3+ 0.0000 0.1827(1) 0.0000 0.0213(6) Uani 0.290 2 d S T P . . M2B Fe2+ 0.0000 0.1827(1) 0.0000 0.0213(6) Uani 0.710 2 d S T P . . M3A Fe3+ 0.0000 0.0000 0.0000 0.0205(8) Uani 0.050 4 d S T P . . M3B Fe2+ 0.0000 0.0000 0.0000 0.0205(8) Uani 0.950 4 d S T P . . M4A Na+ 0.0000 0.2748(3) 0.5000 0.0422(20) Uani 0.611(37) 2 d S T P . . M4B Ca2+ 0.0000 0.2748(3) 0.5000 0.0422(20) Uani 0.389(37) 2 d S T P . . A K+ 0.0000 0.5000 0.0000 0.0302(33) Uani 0.426(6) 4 d S T P . . AM K+ 0.0407(14) 0.5000 0.0821(24) 0.0266(41) Uani 0.226(8) 2 d S T 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1A 0.0204(32) 0.0245(33) 0.0174(31) -0.0021(26) 0.0057(25) 0.0001(25) O1B 0.0204(32) 0.0245(33) 0.0174(31) -0.0021(26) 0.0057(25) 0.0001(25) O2A 0.0230(33) 0.0262(35) 0.0190(32) -0.0018(27) 0.0052(26) -0.0003(26) O2B 0.0230(33) 0.0262(35) 0.0190(32) -0.0018(27) 0.0052(26) -0.0003(26) O3A 0.0241(48) 0.0188(45) 0.0229(48) 0.0000 0.0042(38) 0.0000 O3B 0.0241(48) 0.0188(45) 0.0229(48) 0.0000 0.0042(38) 0.0000 O4A 0.0389(41) 0.0255(35) 0.0260(38) -0.0083(31) 0.0078(32) 0.0002(29) O4B 0.0389(41) 0.0255(35) 0.0260(38) -0.0083(31) 0.0078(32) 0.0002(29) O5A 0.0236(34) 0.0320(37) 0.0210(33) 0.0010(28) 0.0066(27) 0.0084(29) O5B 0.0236(34) 0.0320(37) 0.0210(33) 0.0010(28) 0.0066(27) 0.0084(29) O6A 0.0247(35) 0.0328(37) 0.0178(32) -0.0007(29) 0.0042(26) -0.0074(29) O6B 0.0247(35) 0.0328(37) 0.0178(32) -0.0007(29) 0.0042(26) -0.0074(29) O7A 0.0311(54) 0.0225(48) 0.0287(53) 0.0000 0.0107(43) 0.0000 O7B 0.0311(54) 0.0225(48) 0.0287(53) 0.0000 0.0107(43) 0.0000 T1A 0.0188(12) 0.0187(12) 0.0134(11) -0.0006(9) 0.0052(9) -0.0006(9) T1B 0.0188(12) 0.0187(12) 0.0134(11) -0.0006(9) 0.0052(9) -0.0006(9) T2A 0.0193(11) 0.0195(12) 0.0145(11) -0.0025(9) 0.0050(9) -0.0008(9) T2B 0.0193(11) 0.0195(12) 0.0145(11) -0.0025(9) 0.0050(9) -0.0008(9) M1A 0.0234(9) 0.0207(10) 0.0167(9) 0.0000 0.0082(7) 0.0000 M1B 0.0234(9) 0.0207(10) 0.0167(9) 0.0000 0.0082(7) 0.0000 M2A 0.0217(9) 0.0213(8) 0.0216(9) 0.0000 0.0069(7) 0.0000 M2B 0.0217(9) 0.0213(8) 0.0216(9) 0.0000 0.0069(7) 0.0000 M3A 0.0261(14) 0.0210(13) 0.0143(12) 0.0000 0.0051(10) 0.0000 M3B 0.0261(14) 0.0210(13) 0.0143(12) 0.0000 0.0051(10) 0.0000 M4A 0.0515(35) 0.0367(30) 0.0474(33) 0.0000 0.0288(25) 0.0000 M4B 0.0515(35) 0.0367(30) 0.0474(33) 0.0000 0.0288(25) 0.0000 A 0.0197(48) 0.0483(62) 0.0248(51) 0.0000 0.0096(40) 0.0000 AM 0.0251(69) 0.0338(63) 0.0181(67) 0.0000 0.0004(47) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.604(7) . ? T1A O6A 1.621(7) . ? T1A O5A 1.623(7) . ? T1A O7A 1.625(4) . ? T2A O4A 1.579(7) . ? T2A O2A 1.613(7) . ? T2A O5A 1.660(7) 1_556 ? T2A O6A 1.663(7) . ? M1A O3A 1.967(6) 5_556 ? M1A O3A 1.967(6) . ? M1A O1A 2.073(6) 6_556 ? M1A O1A 2.073(6) . ? M1A O2A 2.106(7) 6_556 ? M1A O2A 2.106(7) . ? M2A O4A 1.991(7) 7_556 ? M2A O4A 1.991(7) 4_454 ? M2A O2A 2.157(6) 6_556 ? M2A O2A 2.157(6) 1_554 ? M2A O1A 2.203(7) 6 ? M2A O1A 2.203(7) . ? M3A O3A 2.022(9) 5_556 ? M3A O3A 2.022(9) 1_554 ? M3A O1A 2.153(6) . ? M3A O1A 2.153(6) 5 ? M3A O1A 2.153(6) 2 ? M3A O1A 2.153(6) 6 ? M4A O2A 2.437(8) 6_556 ? M4A O2A 2.437(8) . ? M4A O4A 2.443(7) 7_556 ? M4A O4A 2.443(7) 4_455 ? M4A O6A 2.581(8) 7_556 ? M4A O6A 2.581(8) 4_455 ? M4A O5A 2.924(8) 7_556 ? M4A O5A 2.924(8) 4_455 ? A O7A 2.636(9) 7 ? A O7A 2.636(9) 3_455 ? A O5A 2.884(7) 8 ? A O5A 2.884(7) 4_455 ? A O5A 2.884(7) 3_455 ? A O5A 2.884(7) 7 ? A O6A 3.170(7) 8_556 ? A O6A 3.170(7) 4_454 ? A O6A 3.170(7) 3_454 ? A O6A 3.170(7) 7_556 ? AM O7A 2.667(9) 3_455 ? AM O7A 2.704(9) 7 ? AM O5A 2.823(7) 8 ? AM O5A 2.823(7) 7 ? AM O6A 2.825(7) 8_556 ? AM O6A 2.825(7) 7_556 ? AM O5A 3.032(7) 4_455 ? AM O5A 3.032(7) 3_455 ? AM O7A 3.111(9) 7_556 ? 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 O1A T1A O6A 111.4(4) . . ? O1A T1A O5A 111.7(4) . . ? O6A T1A O5A 108.9(4) . . ? O1A T1A O7A 111.7(4) . . ? O6A T1A O7A 106.2(4) . . ? O5A T1A O7A 106.6(4) . . ? O4A T2A O2A 117.9(4) . . ? O4A T2A O5A 110.2(4) . 1_556 ? O2A T2A O5A 109.7(4) . 1_556 ? O4A T2A O6A 104.4(4) . . ? O2A T2A O6A 108.4(4) . . ? O5A T2A O6A 105.4(4) 1_556 . ? O3A M1A O3A 84.1(4) 5_556 . ? O3A M1A O1A 99.6(3) 5_556 6_556 ? O3A M1A O1A 87.1(3) . 6_556 ? O3A M1A O1A 87.1(3) 5_556 . ? O3A M1A O1A 99.6(3) . . ? O1A M1A O1A 171.0(4) 6_556 . ? O3A M1A O2A 95.4(3) 5_556 6_556 ? O3A M1A O2A 176.3(3) . 6_556 ? O1A M1A O2A 89.3(3) 6_556 6_556 ? O1A M1A O2A 84.0(3) . 6_556 ? O3A M1A O2A 176.3(3) 5_556 . ? O3A M1A O2A 95.4(3) . . ? O1A M1A O2A 84.0(3) 6_556 . ? O1A M1A O2A 89.3(3) . . ? O2A M1A O2A 85.4(4) 6_556 . ? O4A M2A O4A 99.8(4) 7_556 4_454 ? O4A M2A O2A 100.7(3) 7_556 6_556 ? O4A M2A O2A 89.8(3) 4_454 6_556 ? O4A M2A O2A 89.8(3) 7_556 1_554 ? O4A M2A O2A 100.7(3) 4_454 1_554 ? O2A M2A O2A 163.7(4) 6_556 1_554 ? O4A M2A O1A 166.3(3) 7_556 6 ? O4A M2A O1A 90.9(3) 4_454 6 ? O2A M2A O1A 87.7(3) 6_556 6 ? O2A M2A O1A 79.8(3) 1_554 6 ? O4A M2A O1A 90.9(3) 7_556 . ? O4A M2A O1A 166.3(3) 4_454 . ? O2A M2A O1A 79.8(3) 6_556 . ? O2A M2A O1A 87.7(3) 1_554 . ? O1A M2A O1A 79.8(3) 6 . ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 83.6(3) 5_556 . ? O3A M3A O1A 96.4(3) 1_554 . ? O3A M3A O1A 96.4(3) 5_556 5 ? O3A M3A O1A 83.6(3) 1_554 5 ? O1A M3A O1A 180.0 . 5 ? O3A M3A O1A 83.6(3) 5_556 2 ? O3A M3A O1A 96.4(3) 1_554 2 ? O1A M3A O1A 97.9(3) . 2 ? O1A M3A O1A 82.1(3) 5 2 ? O3A M3A O1A 96.4(3) 5_556 6 ? O3A M3A O1A 83.6(3) 1_554 6 ? O1A M3A O1A 82.1(3) . 6 ? O1A M3A O1A 97.9(3) 5 6 ? O1A M3A O1A 180.0 2 6 ? O2A M4A O2A 71.7(3) 6_556 . ? O2A M4A O4A 81.8(2) 6_556 7_556 ? O2A M4A O4A 83.4(2) . 7_556 ? O2A M4A O4A 83.4(2) 6_556 4_455 ? O2A M4A O4A 81.8(2) . 4_455 ? O4A M4A O4A 161.7(4) 7_556 4_455 ? O2A M4A O6A 139.4(2) 6_556 7_556 ? O2A M4A O6A 116.4(2) . 7_556 ? O4A M4A O6A 61.2(2) 7_556 7_556 ? O4A M4A O6A 135.8(3) 4_455 7_556 ? O2A M4A O6A 116.4(2) 6_556 4_455 ? O2A M4A O6A 139.4(2) . 4_455 ? O4A M4A O6A 135.8(3) 7_556 4_455 ? O4A M4A O6A 61.2(2) 4_455 4_455 ? O6A M4A O6A 84.1(3) 7_556 4_455 ? O2A M4A O5A 161.0(2) 6_556 7_556 ? O2A M4A O5A 92.4(2) . 7_556 ? O4A M4A O5A 107.3(2) 7_556 7_556 ? O4A M4A O5A 84.0(2) 4_455 7_556 ? O6A M4A O5A 56.9(2) 7_556 7_556 ? O6A M4A O5A 69.0(2) 4_455 7_556 ? O2A M4A O5A 92.4(2) 6_556 4_455 ? O2A M4A O5A 161.0(2) . 4_455 ? O4A M4A O5A 84.0(2) 7_556 4_455 ? O4A M4A O5A 107.3(2) 4_455 4_455 ? O6A M4A O5A 69.0(2) 7_556 4_455 ? O6A M4A O5A 56.9(2) 4_455 4_455 ? O5A M4A O5A 104.9(3) 7_556 4_455 ? O7A A O7A 180.0 7 3_455 ? O7A A O5A 56.1(2) 7 8 ? O7A A O5A 123.9(2) 3_455 8 ? O7A A O5A 123.9(2) 7 4_455 ? O7A A O5A 56.1(2) 3_455 4_455 ? O5A A O5A 180.0 8 4_455 ? O7A A O5A 123.9(2) 7 3_455 ? O7A A O5A 56.1(2) 3_455 3_455 ? O5A A O5A 74.1(3) 8 3_455 ? O5A A O5A 105.9(3) 4_455 3_455 ? O7A A O5A 56.1(2) 7 7 ? O7A A O5A 123.9(2) 3_455 7 ? O5A A O5A 105.9(3) 8 7 ? O5A A O5A 74.1(3) 4_455 7 ? O5A A O5A 180.0 3_455 7 ? O7A A O6A 98.8(2) 7 8_556 ? O7A A O6A 81.2(2) 3_455 8_556 ? O5A A O6A 51.5(2) 8 8_556 ? O5A A O6A 128.5(2) 4_455 8_556 ? O5A A O6A 62.0(2) 3_455 8_556 ? O5A A O6A 118.0(2) 7 8_556 ? O7A A O6A 81.2(2) 7 4_454 ? O7A A O6A 98.8(2) 3_455 4_454 ? O5A A O6A 128.5(2) 8 4_454 ? O5A A O6A 51.5(2) 4_455 4_454 ? O5A A O6A 118.0(2) 3_455 4_454 ? O5A A O6A 62.0(2) 7 4_454 ? O6A A O6A 180.0 8_556 4_454 ? O7A A O6A 81.2(2) 7 3_454 ? O7A A O6A 98.8(2) 3_455 3_454 ? O5A A O6A 62.0(2) 8 3_454 ? O5A A O6A 118.0(2) 4_455 3_454 ? O5A A O6A 51.5(2) 3_455 3_454 ? O5A A O6A 128.5(2) 7 3_454 ? O6A A O6A 93.7(2) 8_556 3_454 ? O6A A O6A 86.3(2) 4_454 3_454 ? O7A A O6A 98.8(2) 7 7_556 ? O7A A O6A 81.2(2) 3_455 7_556 ? O5A A O6A 118.0(2) 8 7_556 ? O5A A O6A 62.0(2) 4_455 7_556 ? O5A A O6A 128.5(2) 3_455 7_556 ? O5A A O6A 51.5(2) 7 7_556 ? O6A A O6A 86.3(2) 8_556 7_556 ? O6A A O6A 93.7(2) 4_454 7_556 ? O6A A O6A 180.0 3_454 7_556 ? O7A AM O7A 158.0(2) 3_455 7 ? O7A AM O5A 125.1(2) 3_455 8 ? O7A AM O5A 56.2(2) 7 8 ? O7A AM O5A 125.1(2) 3_455 7 ? O7A AM O5A 56.2(2) 7 7 ? O5A AM O5A 109.3(2) 8 7 ? O7A AM O6A 87.6(2) 3_455 8_556 ? O7A AM O6A 106.2(2) 7 8_556 ? O5A AM O6A 55.8(2) 8 8_556 ? O5A AM O6A 133.6(2) 7 8_556 ? O7A AM O6A 87.6(2) 3_455 7_556 ? O7A AM O6A 106.2(2) 7 7_556 ? O5A AM O6A 133.6(2) 8 7_556 ? O5A AM O6A 55.8(2) 7 7_556 ? O6A AM O6A 100.2(2) 8_556 7_556 ? O7A AM O5A 53.9(2) 3_455 4_455 ? O7A AM O5A 116.2(2) 7 4_455 ? O5A AM O5A 160.2(2) 8 4_455 ? O5A AM O5A 72.7(2) 7 4_455 ? O6A AM O5A 137.3(2) 8_556 4_455 ? O6A AM O5A 64.5(2) 7_556 4_455 ? O7A AM O5A 53.9(2) 3_455 3_455 ? O7A AM O5A 116.2(2) 7 3_455 ? O5A AM O5A 72.7(2) 8 3_455 ? O5A AM O5A 160.2(2) 7 3_455 ? O6A AM O5A 64.5(2) 8_556 3_455 ? O6A AM O5A 137.3(2) 7_556 3_455 ? O5A AM O5A 98.8(2) 4_455 3_455 ? O7A AM O7A 71.9(2) 3_455 7_556 ? O7A AM O7A 130.1(2) 7 7_556 ? O5A AM O7A 103.7(2) 8 7_556 ? O5A AM O7A 103.7(2) 7 7_556 ? O6A AM O7A 51.6(2) 8_556 7_556 ? O6A AM O7A 51.6(2) 7_556 7_556 ? O5A AM O7A 94.6(2) 4_455 7_556 ? O5A AM O7A 94.6(2) 3_455 7_556 ? T1A O5A T2A 137.2(2) . 1_554 ? T1A O6A T2A 135.5(2) . . ? T1A O7A T1A 142.3(2) . 2 ? O5A O6A O5A 174.1(2) . 1_556 ? O6A O7A O6A 113.2(2) 2 . ? _refine_diff_density_max 1.12 _refine_diff_density_min -0.67 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 2 0 93.6 1.6 0 4 0 3282.3 11.1 0 6 0 285.1 5.3 0 8 0 67.3 4.0 0 10 0 6745.8 24.9 0 12 0 26203.2 209.3 0 14 0 44.4 7.3 0 16 0 470.5 10.6 0 18 0 8.7 7.7 0 20 0 1377.7 18.3 0 22 0 1920.0 22.7 1 1 0 5845.9 287.8 1 3 0 95.6 2.5 1 5 0 190.1 4.9 1 7 0 1440.2 7.2 1 9 0 3910.3 49.1 1 11 0 12740.4 103.9 1 13 0 307.9 8.2 1 15 0 195.6 12.6 1 17 0 25.8 7.4 1 19 0 540.7 9.3 1 21 0 223.2 6.8 2 0 0 2684.6 9.3 2 2 0 251.5 13.7 2 4 0 7526.5 363.5 2 6 0 453.0 6.5 2 8 0 260.5 4.0 2 10 0 2851.3 67.2 2 12 0 90.5 6.2 2 14 0 909.1 18.2 2 16 0 1399.2 28.8 2 18 0 4.5 5.5 2 20 0 6.7 5.4 2 22 0 731.5 10.7 3 1 0 18358.3 194.7 3 3 0 4151.4 292.0 3 5 0 799.9 56.5 3 7 0 67.2 4.0 3 9 0 178.2 4.1 3 11 0 7469.6 367.8 3 13 0 48.5 4.9 3 15 0 408.7 14.3 3 17 0 460.8 7.9 3 19 0 1668.3 55.2 3 21 0 -1.8 9.0 4 0 0 5940.7 19.6 4 2 0 229.9 12.7 4 4 0 404.3 5.7 4 6 0 143.6 8.5 4 8 0 8556.4 447.6 4 10 0 2958.4 148.5 4 12 0 5181.5 244.6 4 14 0 456.7 14.0 4 16 0 13.6 8.7 4 18 0 94.7 7.8 4 20 0 1079.5 29.1 5 1 0 988.9 17.6 5 3 0 825.6 38.9 5 5 0 127.3 4.1 5 7 0 356.6 34.3 5 9 0 67.0 69.8 5 11 0 77.8 4.5 5 13 0 1030.7 54.5 5 15 0 1948.2 91.4 5 17 0 55.6 5.3 5 19 0 683.2 50.2 6 0 0 14002.4 37.6 6 2 0 64.5 3.4 6 4 0 147.5 15.8 6 6 0 103.6 4.5 6 8 0 328.3 26.3 6 10 0 737.4 31.8 6 12 0 146.2 9.4 6 14 0 65.3 8.4 6 16 0 1877.4 118.7 6 18 0 4.2 5.5 7 1 0 6184.6 134.4 7 3 0 1609.3 70.9 7 5 0 24.9 12.1 7 7 0 1352.6 54.8 7 9 0 4421.1 324.2 7 11 0 11316.7 774.0 7 13 0 1696.8 113.5 7 15 0 320.9 22.6 7 17 0 92.5 10.2 8 0 0 10338.8 39.4 8 2 0 8.2 5.3 8 4 0 12.2 5.1 8 6 0 77.4 4.9 8 8 0 431.3 33.7 8 10 0 914.3 64.6 8 12 0 2132.5 145.8 8 14 0 16.1 5.3 8 16 0 111.4 6.1 9 1 0 1214.5 11.4 9 3 0 11.6 5.5 9 5 0 71.4 18.9 9 7 0 271.3 17.7 9 9 0 228.7 19.4 9 11 0 586.9 15.5 9 13 0 85.4 5.7 9 15 0 1004.5 61.7 10 0 0 4763.1 31.6 10 2 0 20.4 5.9 10 4 0 3.1 5.5 10 6 0 277.7 27.3 10 8 0 1986.8 137.4 10 10 0 648.8 38.1 10 12 0 2991.6 210.9 11 1 0 2735.6 70.2 11 3 0 311.3 7.7 11 5 0 28.1 8.9 11 7 0 272.3 29.1 11 9 0 123.0 25.5 12 0 0 164.5 9.3 12 2 0 77.3 5.6 0 0 1 419.2 3.9 0 2 1 1220.7 6.2 0 4 1 1691.8 63.9 0 6 1 20866.7 204.7 0 8 1 163.2 3.7 0 10 1 57.6 3.7 0 12 1 44.2 3.7 0 14 1 2016.4 71.5 0 16 1 3276.2 136.5 0 18 1 692.0 22.4 0 20 1 438.0 9.7 0 22 1 253.8 12.6 1 1 1 1287.6 36.5 -1 1 1 585.8 10.2 1 3 1 12848.8 475.2 -1 3 1 676.0 25.7 1 5 1 37953.1 156.7 -1 5 1 88.4 5.9 1 7 1 6434.8 132.3 -1 7 1 2530.4 100.3 1 9 1 1240.5 25.7 -1 9 1 5573.4 161.4 1 11 1 72.6 6.6 -1 11 1 615.8 7.0 1 13 1 2336.7 24.9 -1 13 1 385.0 18.8 1 15 1 1397.6 48.2 -1 15 1 562.8 38.5 1 17 1 8110.0 176.0 -1 17 1 65.2 5.6 1 19 1 954.7 11.1 -1 19 1 360.0 9.6 1 21 1 34.4 7.8 -1 21 1 2294.3 73.7 2 0 1 88.0 3.6 -2 0 1 717.8 5.9 2 2 1 4297.6 177.3 -2 2 1 436.3 15.0 2 4 1 1175.6 33.0 -2 4 1 1161.1 91.3 2 6 1 29480.2 128.4 -2 6 1 1700.5 35.7 2 8 1 77.9 3.5 -2 8 1 232.9 12.6 2 10 1 3738.5 134.4 -2 10 1 1116.3 43.2 2 12 1 21.1 4.4 -2 12 1 115.1 5.5 2 14 1 38.9 5.6 -2 14 1 3050.5 159.2 2 16 1 2371.5 16.4 -2 16 1 2283.4 92.0 2 18 1 232.4 6.6 -2 18 1 23.9 5.0 2 20 1 564.1 15.1 -2 20 1 736.1 10.0 2 22 1 1038.1 66.9 -2 22 1 194.5 20.2 3 1 1 93.6 4.8 -3 1 1 1708.6 10.0 3 3 1 1133.7 16.1 -3 3 1 9459.1 883.7 3 5 1 10621.1 109.5 -3 5 1 14919.9 1629.3 3 7 1 686.5 6.4 -3 7 1 2053.8 110.8 3 9 1 297.2 9.5 -3 9 1 912.5 21.2 3 11 1 28.3 4.1 -3 11 1 228.8 9.8 3 13 1 66.3 5.1 -3 13 1 2533.5 154.8 3 15 1 34.9 4.7 -3 15 1 794.1 46.8 3 17 1 955.9 64.7 -3 17 1 4012.8 144.3 3 19 1 17.5 5.9 -3 19 1 196.9 6.9 3 21 1 783.9 13.3 -3 21 1 15.0 5.7 4 0 1 224.5 5.7 -4 0 1 10.1 3.6 4 2 1 2540.6 17.3 -4 2 1 2473.3 53.8 4 4 1 1008.1 10.6 -4 4 1 405.9 4.7 4 6 1 29769.5 149.9 -4 6 1 9255.4 513.0 4 8 1 1.7 4.4 -4 8 1 64.8 3.5 4 10 1 41.0 4.3 -4 10 1 3683.1 160.9 4 12 1 44.5 4.7 -4 12 1 -0.4 8.9 4 14 1 4133.9 19.1 -4 14 1 70.6 14.8 4 16 1 2639.6 19.8 -4 16 1 1787.5 71.3 4 18 1 4178.3 153.2 -4 18 1 106.8 38.8 4 20 1 147.5 6.4 -4 20 1 570.4 36.9 5 1 1 2.8 3.8 -5 1 1 10.7 3.1 5 3 1 257.9 34.9 -5 3 1 893.3 20.7 5 5 1 9256.3 22.8 -5 5 1 3166.9 145.5 5 7 1 1625.7 25.0 -5 7 1 101.6 13.9 5 9 1 216.0 5.5 -5 9 1 530.6 10.8 5 11 1 90.0 5.4 -5 11 1 81.7 12.9 5 13 1 600.9 18.5 -5 13 1 199.7 17.4 5 15 1 34.5 5.3 -5 15 1 20.6 5.3 5 17 1 2024.7 20.7 -5 17 1 324.8 19.7 5 19 1 121.8 6.5 -5 19 1 60.7 5.1 6 0 1 202.9 7.3 -6 0 1 118.6 5.5 6 2 1 310.2 5.5 -6 2 1 1453.1 9.3 6 4 1 449.5 6.8 -6 4 1 368.1 10.0 6 6 1 525.1 8.9 -6 6 1 33168.3 1103.5 6 8 1 237.7 14.3 -6 8 1 35.4 4.1 6 10 1 1712.9 31.6 -6 10 1 165.0 7.4 6 12 1 -6.1 7.0 -6 12 1 30.4 6.8 6 14 1 40.9 5.3 -6 14 1 1527.7 58.3 6 16 1 827.5 10.8 -6 16 1 2032.6 94.0 6 18 1 1418.7 36.2 -6 18 1 3182.6 117.0 -6 20 1 52.1 6.4 7 1 1 6.0 5.3 -7 1 1 32.1 3.7 7 3 1 734.8 9.7 -7 3 1 1101.8 20.7 7 5 1 1817.9 15.1 -7 5 1 13834.1 250.9 7 7 1 85.9 14.1 -7 7 1 3526.3 47.6 7 9 1 16.6 5.5 -7 9 1 29.8 5.2 7 11 1 257.8 23.2 -7 11 1 29.8 12.9 7 13 1 648.6 13.3 -7 13 1 561.8 34.8 7 15 1 132.7 6.0 -7 15 1 19.0 4.9 7 17 1 599.7 75.1 -7 17 1 3855.3 194.1 8 0 1 7.9 7.7 -8 0 1 123.3 7.2 8 2 1 668.4 8.9 -8 2 1 180.7 22.0 8 4 1 155.8 5.6 -8 4 1 866.9 24.5 8 6 1 9525.5 130.2 -8 6 1 168.6 39.7 8 8 1 27.4 5.7 -8 8 1 257.2 6.2 8 10 1 6.5 5.7 -8 10 1 998.7 24.9 8 12 1 48.8 4.9 -8 12 1 28.2 5.5 8 14 1 1108.5 12.5 -8 14 1 73.6 7.7 -8 16 1 1126.3 96.6 9 1 1 0.7 5.5 -9 1 1 11.4 5.4 9 3 1 8.9 5.7 -9 3 1 370.6 7.3 9 5 1 696.1 9.6 -9 5 1 1855.7 13.4 9 7 1 0.3 5.7 -9 7 1 376.2 359.3 9 9 1 269.4 7.0 -9 9 1 7.3 5.6 9 11 1 -3.2 8.8 -9 11 1 94.8 5.4 9 13 1 226.3 9.9 -9 13 1 178.2 16.2 -9 15 1 13.2 5.7 10 0 1 46.7 7.9 -10 0 1 34.8 6.7 10 2 1 13.2 6.2 -10 2 1 406.9 8.0 10 4 1 -6.3 5.7 -10 4 1 292.0 7.2 10 6 1 561.4 10.4 -10 6 1 6160.3 48.4 10 8 1 55.2 10.0 -10 8 1 13.8 5.5 10 10 1 330.4 25.2 -10 10 1 26.2 5.2 -10 12 1 -0.7 5.1 11 1 1 -2.8 5.9 -11 1 1 25.9 5.4 11 3 1 814.6 11.4 -11 3 1 -8.9 5.4 11 5 1 4840.0 43.2 -11 5 1 305.6 7.5 -11 7 1 40.2 13.3 -11 9 1 279.1 7.5 -12 0 1 10.1 8.1 -12 2 1 100.6 5.8 -12 4 1 16.9 5.7 -12 6 1 24.7 5.8 0 0 2 114.4 3.9 0 2 2 85.3 3.1 0 4 2 678.4 25.9 0 6 2 106.2 3.5 0 8 2 17.3 15.5 0 10 2 1738.6 10.7 0 12 2 2011.5 55.6 0 14 2 672.9 22.9 0 16 2 2242.0 105.4 0 18 2 22.1 5.8 0 20 2 212.6 21.4 1 1 2 2146.0 101.7 -1 1 2 1477.1 97.8 1 3 2 40.6 2.6 -1 3 2 276.1 10.3 1 5 2 1422.3 44.4 -1 5 2 219.1 20.5 1 7 2 2600.5 11.4 -1 7 2 7.8 3.4 1 9 2 4287.4 83.7 -1 9 2 101.4 4.1 1 11 2 12236.7 60.1 -1 11 2 1189.2 29.6 1 13 2 1762.4 39.3 -1 13 2 771.5 37.2 1 15 2 -0.9 5.2 -1 15 2 1648.2 96.5 1 17 2 -2.5 7.4 -1 17 2 174.2 11.7 1 19 2 1143.4 56.2 -1 19 2 895.9 48.1 1 21 2 75.3 13.7 -1 21 2 91.7 6.1 2 0 2 23748.3 162.0 -2 0 2 71332.5 262.1 2 2 2 56.8 3.5 -2 2 2 14.5 4.1 2 4 2 1421.3 87.9 -2 4 2 4386.0 492.2 2 6 2 -1.3 3.6 -2 6 2 241.2 13.0 2 8 2 1265.5 9.2 -2 8 2 6555.8 291.2 2 10 2 2551.6 44.0 -2 10 2 2778.9 91.5 2 12 2 2292.9 17.0 -2 12 2 25047.2 1360.7 2 14 2 137.5 5.9 -2 14 2 138.9 18.7 2 16 2 313.4 7.2 -2 16 2 11.1 5.7 2 18 2 60.3 5.1 -2 18 2 35.8 6.0 2 20 2 1333.6 57.9 -2 20 2 434.9 23.2 3 1 2 379.2 4.9 -3 1 2 14848.5 246.2 3 3 2 49.0 5.7 -3 3 2 4143.8 268.8 3 5 2 16.4 8.3 -3 5 2 1390.2 109.2 3 7 2 7.6 6.8 -3 7 2 47.6 3.5 3 9 2 16.1 5.1 -3 9 2 1008.8 58.0 3 11 2 524.6 11.8 -3 11 2 7738.1 428.3 3 13 2 580.6 8.5 -3 13 2 23.6 5.6 3 15 2 1707.1 15.6 -3 15 2 234.0 6.3 3 17 2 96.4 7.9 -3 17 2 11.3 5.9 3 19 2 332.5 8.0 -3 19 2 947.5 66.5 -3 21 2 6.0 6.0 4 0 2 13604.4 144.9 -4 0 2 18630.3 148.9 4 2 2 26.3 3.4 -4 2 2 82.9 5.9 4 4 2 2663.3 19.5 -4 4 2 1848.6 219.4 4 6 2 146.1 5.7 -4 6 2 134.5 17.7 4 8 2 1096.5 49.7 -4 8 2 493.6 39.1 4 10 2 900.5 18.2 -4 10 2 2090.9 110.4 4 12 2 7188.1 43.4 -4 12 2 360.4 20.0 4 14 2 77.0 9.5 -4 14 2 428.5 36.0 4 16 2 154.5 9.4 -4 16 2 1786.5 110.6 4 18 2 20.7 6.0 -4 18 2 -3.7 5.7 -4 20 2 16.1 12.0 5 1 2 18449.0 440.6 -5 1 2 6752.3 80.2 5 3 2 4228.1 46.3 -5 3 2 32.3 3.1 5 5 2 421.1 6.8 -5 5 2 871.7 57.5 5 7 2 63.4 4.9 -5 7 2 638.3 43.3 5 9 2 1051.6 10.2 -5 9 2 2749.0 154.1 5 11 2 11506.8 171.0 -5 11 2 12795.5 799.7 5 13 2 1323.6 20.5 -5 13 2 1774.4 128.5 5 15 2 58.0 5.7 -5 15 2 18.9 5.4 5 17 2 21.8 5.9 -5 17 2 12.7 5.5 -5 19 2 312.6 28.0 6 0 2 5513.6 28.5 -6 0 2 31897.3 226.2 6 2 2 62.4 4.8 -6 2 2 556.0 17.8 6 4 2 59.8 4.9 -6 4 2 2270.4 101.7 6 6 2 8.1 5.4 -6 6 2 99.5 4.3 6 8 2 293.8 41.4 -6 8 2 1795.0 63.7 6 10 2 1220.7 24.5 -6 10 2 3542.0 219.5 6 12 2 936.7 30.4 -6 12 2 4509.5 373.1 6 14 2 108.6 6.3 -6 14 2 238.3 14.9 6 16 2 257.5 7.7 -6 16 2 31.7 5.7 -6 18 2 12.9 8.1 7 1 2 24.4 4.7 -7 1 2 19.0 6.9 7 3 2 1093.4 10.6 -7 3 2 269.1 8.5 7 5 2 1256.6 11.4 -7 5 2 3.6 6.9 7 7 2 8.6 5.4 -7 7 2 147.6 5.3 7 9 2 17.2 4.8 -7 9 2 10.7 5.4 7 11 2 805.2 10.4 -7 11 2 263.6 6.5 7 13 2 -7.8 6.2 -7 13 2 393.7 37.5 7 15 2 897.6 11.7 -7 15 2 1284.8 79.2 -7 17 2 53.8 5.5 8 0 2 7118.9 36.7 -8 0 2 307.1 9.6 8 2 2 26.7 5.3 -8 2 2 15.4 11.7 8 4 2 693.1 9.5 -8 4 2 3507.3 113.2 8 6 2 148.9 6.2 -8 6 2 265.5 6.4 8 8 2 589.4 13.1 -8 8 2 147.0 7.4 8 10 2 732.9 35.0 -8 10 2 499.2 20.4 8 12 2 892.2 59.0 -8 12 2 139.3 10.7 -8 14 2 290.9 21.4 -8 16 2 744.7 59.6 9 1 2 1116.2 12.2 -9 1 2 3835.0 18.6 9 3 2 78.7 7.0 -9 3 2 2260.6 14.7 9 5 2 9.1 10.4 -9 5 2 304.9 6.7 9 7 2 450.0 12.7 -9 7 2 172.2 9.4 9 9 2 162.8 7.7 -9 9 2 1002.5 36.7 9 11 2 1719.4 52.5 -9 11 2 2787.1 99.9 -9 13 2 42.1 5.3 -9 15 2 5.0 5.6 10 0 2 95.1 8.4 -10 0 2 4555.2 30.5 10 2 2 14.7 6.0 -10 2 2 22.1 5.8 10 4 2 1008.9 12.3 -10 4 2 65.4 5.3 10 6 2 -3.1 5.9 -10 6 2 109.8 7.4 -10 8 2 383.4 7.9 -10 10 2 346.1 20.2 -10 12 2 1215.1 27.3 -11 1 2 5.4 5.8 -11 3 2 247.0 6.9 -11 5 2 279.0 7.3 -11 7 2 -1.3 5.3 -11 9 2 38.3 5.4 -12 0 2 5269.4 37.4 -12 2 2 8.0 6.1 -12 4 2 396.7 17.0 -12 6 2 133.4 6.1 0 0 3 65.8 4.4 0 2 3 2352.3 148.6 0 4 3 406.5 5.8 0 6 3 4954.6 98.5 0 8 3 49.0 7.5 0 10 3 3422.3 60.1 0 12 3 15.5 8.8 0 14 3 18.8 5.7 0 16 3 1174.7 48.6 0 18 3 35.3 19.0 0 20 3 463.9 32.0 1 1 3 78.3 3.2 -1 1 3 345.3 9.8 1 3 3 177.4 11.7 -1 3 3 6508.3 248.1 1 5 3 2885.6 106.5 -1 5 3 23871.3 569.7 1 7 3 19.9 4.9 -1 7 3 6145.0 132.6 1 9 3 694.8 12.3 -1 9 3 1036.6 33.6 1 11 3 237.0 7.2 -1 11 3 127.3 8.4 1 13 3 282.7 23.5 -1 13 3 647.1 32.8 1 15 3 -4.1 5.9 -1 15 3 355.4 16.5 1 17 3 570.4 21.3 -1 17 3 5113.6 347.0 1 19 3 1.4 15.0 -1 19 3 351.1 14.8 2 0 3 71.2 5.4 -2 0 3 76.6 5.2 2 2 3 2957.8 148.2 -2 2 3 798.4 43.3 2 4 3 391.6 30.7 -2 4 3 1210.3 53.8 2 6 3 11627.4 779.0 -2 6 3 29183.0 927.2 2 8 3 -5.9 5.4 -2 8 3 27.9 4.1 2 10 3 228.0 6.5 -2 10 3 35.3 4.8 2 12 3 -4.8 5.4 -2 12 3 9.6 5.8 2 14 3 2912.9 23.4 -2 14 3 1845.0 113.6 2 16 3 1621.1 74.5 -2 16 3 2517.2 162.7 2 18 3 1055.1 42.4 -2 18 3 3378.0 234.4 -2 20 3 210.1 12.3 3 1 3 3.7 5.6 -3 1 3 251.2 6.6 3 3 3 10.7 4.6 -3 3 3 127.3 4.2 3 5 3 2315.5 81.0 -3 5 3 2950.4 180.9 3 7 3 123.7 8.8 -3 7 3 18.5 13.9 3 9 3 610.8 27.3 -3 9 3 1877.0 133.3 3 11 3 241.2 10.8 -3 11 3 236.6 15.5 3 13 3 662.1 16.9 -3 13 3 93.4 5.7 3 15 3 21.6 6.4 -3 15 3 371.1 18.9 3 17 3 649.4 21.7 -3 17 3 232.9 37.1 -3 19 3 17.1 5.8 4 0 3 57.1 5.8 -4 0 3 475.0 8.5 4 2 3 221.7 5.7 -4 2 3 177.9 7.4 4 4 3 144.8 13.2 -4 4 3 1065.0 66.6 4 6 3 279.6 6.7 -4 6 3 3287.4 270.4 4 8 3 42.9 4.7 -4 8 3 279.9 33.2 4 10 3 1461.7 54.2 -4 10 3 231.0 37.7 4 12 3 3.2 6.8 -4 12 3 91.9 8.2 4 14 3 44.6 5.8 -4 14 3 627.7 30.6 4 16 3 399.6 8.5 -4 16 3 1857.7 159.0 -4 18 3 13.3 6.5 5 1 3 15.6 6.7 -5 1 3 579.4 7.1 5 3 3 1259.6 40.5 -5 3 3 3427.9 135.5 5 5 3 4505.5 96.8 -5 5 3 9159.1 612.2 5 7 3 1103.1 11.0 -5 7 3 1503.8 73.8 5 9 3 193.3 7.8 -5 9 3 232.7 14.4 5 11 3 27.6 8.3 -5 11 3 6.0 6.9 5 13 3 340.6 21.2 -5 13 3 1967.8 163.7 5 15 3 95.3 8.2 -5 15 3 661.2 32.5 -5 17 3 3157.5 229.9 -5 19 3 434.0 28.4 6 0 3 13.5 7.4 -6 0 3 13.7 6.9 6 2 3 579.1 34.3 -6 2 3 447.7 42.3 6 4 3 192.0 6.1 -6 4 3 503.8 13.5 6 6 3 11510.7 146.6 -6 6 3 2099.7 114.1 6 8 3 5.6 8.8 -6 8 3 127.8 6.9 6 10 3 39.2 17.8 -6 10 3 1582.4 103.5 6 12 3 40.4 5.4 -6 12 3 9.9 5.4 6 14 3 950.4 13.9 -6 14 3 174.9 23.2 -6 16 3 1239.5 76.1 -6 18 3 11.0 6.1 7 1 3 22.2 5.3 -7 1 3 9.8 5.4 7 3 3 32.4 5.2 -7 3 3 117.8 5.7 7 5 3 1120.1 15.3 -7 5 3 16.3 5.1 7 7 3 80.5 5.4 -7 7 3 899.7 31.2 7 9 3 283.0 12.2 -7 9 3 634.2 42.3 7 11 3 57.0 6.9 -7 11 3 21.0 5.7 -7 13 3 152.6 14.4 -7 15 3 14.9 10.9 -7 17 3 77.0 5.7 8 0 3 119.2 8.8 -8 0 3 28.3 7.9 8 2 3 27.4 5.4 -8 2 3 186.6 17.2 8 4 3 59.1 5.1 -8 4 3 10.3 5.3 8 6 3 1098.7 12.4 -8 6 3 10249.1 750.6 8 8 3 3.5 6.5 -8 8 3 84.6 7.0 8 10 3 113.1 10.2 -8 10 3 108.5 8.9 -8 12 3 10.7 6.0 -8 14 3 1156.5 77.1 -8 16 3 580.4 43.5 9 1 3 -13.8 6.3 -9 1 3 151.5 5.8 9 3 3 412.9 10.2 -9 3 3 1350.3 12.2 9 5 3 3809.8 22.4 -9 5 3 6969.7 54.6 -9 7 3 1825.3 45.0 -9 9 3 155.4 6.3 -9 11 3 35.5 4.8 -9 13 3 493.6 22.0 -10 0 3 12.3 8.8 -10 2 3 36.8 5.5 -10 4 3 282.2 7.3 -10 6 3 687.1 9.7 -10 8 3 105.4 6.1 -10 10 3 240.6 23.5 -10 12 3 8.8 5.5 -11 1 3 6.0 5.8 -11 3 3 186.6 6.3 -11 5 3 1289.9 33.4 -11 7 3 110.3 6.0 -11 9 3 29.9 24.8 -12 0 3 61.4 7.8 -12 2 3 388.2 10.5 -12 4 3 403.7 8.9 0 0 4 13658.3 40.7 0 2 4 71.7 49.5 0 4 4 119.9 16.4 0 6 4 18.9 4.8 0 8 4 1692.5 12.6 0 10 4 1251.3 50.4 0 12 4 5299.8 264.7 0 14 4 96.7 15.8 0 16 4 5.6 6.1 1 1 4 379.6 10.4 -1 1 4 16414.8 220.3 1 3 4 331.5 24.6 -1 3 4 2796.1 172.3 1 5 4 245.6 29.5 -1 5 4 360.2 14.4 1 7 4 3.9 8.5 -1 7 4 27.7 6.8 1 9 4 2.5 5.4 -1 9 4 357.4 17.8 1 11 4 993.8 41.5 -1 11 4 7508.5 432.6 1 13 4 17.9 6.3 -1 13 4 780.2 44.8 1 15 4 758.1 32.3 -1 15 4 17.4 5.4 1 17 4 33.2 16.5 -1 17 4 137.7 14.2 2 0 4 17685.3 49.8 -2 0 4 48.9 6.7 2 2 4 2.4 5.1 -2 2 4 155.1 12.3 2 4 4 78.5 7.3 -2 4 4 1026.2 73.8 2 6 4 36.0 4.3 -2 6 4 32.0 4.9 2 8 4 4.4 5.2 -2 8 4 640.6 19.9 2 10 4 831.5 27.2 -2 10 4 956.5 68.8 2 12 4 2365.2 101.4 -2 12 4 25.1 6.0 2 14 4 13.0 6.2 -2 14 4 423.3 27.7 2 16 4 572.9 28.9 -2 16 4 291.1 7.9 -2 18 4 35.4 13.4 3 1 4 4683.4 148.4 -3 1 4 185.5 6.0 3 3 4 306.0 23.1 -3 3 4 758.2 21.7 3 5 4 134.0 5.3 -3 5 4 363.8 18.6 3 7 4 524.7 24.1 -3 7 4 159.5 5.8 3 9 4 1275.7 92.7 -3 9 4 38.4 4.7 3 11 4 7408.7 328.4 -3 11 4 285.4 15.3 3 13 4 1487.7 72.6 -3 13 4 230.0 8.9 3 15 4 55.9 6.3 -3 15 4 1004.9 94.0 -3 17 4 54.9 5.9 4 0 4 148.5 7.5 -4 0 4 27151.0 238.8 4 2 4 43.7 4.6 -4 2 4 22.9 5.2 4 4 4 225.5 6.1 -4 4 4 563.8 18.2 4 6 4 -2.1 5.4 -4 6 4 17.7 6.4 4 8 4 113.4 8.9 -4 8 4 350.9 33.5 4 10 4 468.0 17.1 -4 10 4 1138.0 104.6 4 12 4 15.3 6.2 -4 12 4 3097.9 313.0 4 14 4 129.1 12.1 -4 14 4 39.0 6.1 -4 16 4 397.9 28.5 5 1 4 119.5 5.1 -5 1 4 1094.2 10.2 5 3 4 88.6 5.3 -5 3 4 167.7 16.0 5 5 4 111.7 5.6 -5 5 4 6.1 7.3 5 7 4 116.3 5.9 -5 7 4 931.8 84.4 5 9 4 286.0 7.6 -5 9 4 1640.0 142.7 5 11 4 5.0 6.7 -5 11 4 3473.6 343.9 -5 13 4 135.8 12.9 -5 15 4 28.1 6.4 -5 17 4 68.8 20.6 6 0 4 2407.6 23.5 -6 0 4 1487.8 17.0 6 2 4 6.5 5.5 -6 2 4 10.6 5.6 6 4 4 13.0 19.7 -6 4 4 2403.5 92.6 6 6 4 50.4 5.8 -6 6 4 -0.7 5.5 6 8 4 1946.7 15.9 -6 8 4 89.1 7.4 6 10 4 277.0 7.9 -6 10 4 382.4 23.8 -6 12 4 48.6 8.6 -6 14 4 155.0 24.8 -6 16 4 1003.2 119.8 7 1 4 1045.8 69.0 -7 1 4 4861.5 20.6 7 3 4 129.4 6.1 -7 3 4 1075.0 30.2 7 5 4 26.2 11.9 -7 5 4 63.2 4.9 7 7 4 239.7 10.0 -7 7 4 40.5 13.2 -7 9 4 219.2 9.4 -7 11 4 2768.7 216.1 -7 13 4 52.4 7.8 -7 15 4 84.3 11.0 -8 0 4 14047.7 50.9 -8 2 4 137.4 5.6 -8 4 4 138.6 6.3 -8 6 4 49.1 7.9 -8 8 4 2969.9 126.7 -8 10 4 1408.4 81.0 -8 12 4 7109.7 554.6 -8 14 4 105.0 10.8 -9 1 4 553.6 9.1 -9 3 4 28.6 6.9 -9 5 4 13.2 5.8 -9 7 4 117.3 6.3 -9 9 4 5.3 5.9 -9 11 4 967.3 51.4 -10 0 4 1388.2 19.2 -10 2 4 139.7 6.5 -10 4 4 192.0 16.8 -10 6 4 163.6 7.5 -10 8 4 171.2 10.7 -10 10 4 660.7 20.7 -11 1 4 667.3 30.0 -11 3 4 209.9 7.1 -11 5 4 14.7 5.8 0 0 5 11.9 6.8 0 2 5 1777.6 81.2 0 4 5 382.0 206.9 0 6 5 5263.4 48.7 0 8 5 34.1 6.2 0 10 5 83.0 5.9 0 12 5 -0.5 5.9 0 14 5 2283.0 162.0 1 1 5 4.0 6.4 -1 1 5 3.2 5.6 1 3 5 3.1 5.3 -1 3 5 44.4 5.3 1 5 5 1487.1 100.1 -1 5 5 1047.4 31.0 1 7 5 225.7 6.9 -1 7 5 45.8 5.2 1 9 5 208.2 6.7 -1 9 5 247.6 8.2 1 11 5 60.1 6.4 -1 11 5 64.8 9.4 1 13 5 122.3 17.4 -1 13 5 240.0 28.7 2 0 5 27.1 6.1 -2 0 5 -7.8 8.5 2 2 5 90.5 5.4 -2 2 5 829.2 24.4 2 4 5 126.3 14.2 -2 4 5 63.0 5.0 2 6 5 260.8 37.3 -2 6 5 17.8 5.2 2 8 5 22.8 5.7 -2 8 5 22.6 5.4 2 10 5 495.1 9.0 -2 10 5 1529.6 81.4 2 12 5 10.0 5.8 -2 12 5 6.3 5.7 -2 14 5 7.8 10.4 3 1 5 9.7 5.9 -3 1 5 45.3 5.1 3 3 5 781.6 91.7 -3 3 5 1356.8 58.8 3 5 5 4502.2 147.3 -3 5 5 4573.0 296.5 3 7 5 1634.5 70.0 -3 7 5 772.5 34.4 3 9 5 165.5 6.7 -3 9 5 42.7 5.3 3 11 5 27.7 12.1 -3 11 5 24.5 5.7 -3 13 5 516.0 39.6 -3 15 5 299.9 11.9 4 0 5 -2.5 7.0 -4 0 5 -8.3 7.5 4 2 5 254.2 6.8 -4 2 5 578.2 8.6 4 4 5 233.1 13.7 -4 4 5 246.8 19.9 4 6 5 6734.4 114.1 -4 6 5 13771.3 705.3 4 8 5 -9.7 6.2 -4 8 5 1.4 5.6 -4 10 5 4.2 6.1 -4 12 5 3.4 12.5 -4 14 5 754.1 77.8 5 1 5 71.6 5.0 -5 1 5 46.2 5.0 5 3 5 102.3 5.6 -5 3 5 9.5 9.1 5 5 5 279.0 10.1 -5 5 5 1669.6 103.3 -5 7 5 91.4 6.0 -5 9 5 465.4 35.9 -5 11 5 35.0 12.5 -5 13 5 15.7 11.0 -6 0 5 173.1 9.7 -6 2 5 -0.2 5.8 -6 4 5 415.1 19.8 -6 6 5 1882.1 108.9 -6 8 5 58.8 14.8 -6 10 5 188.5 33.1 -6 12 5 68.9 9.8 -7 1 5 178.2 6.9 -7 3 5 1507.1 14.5 -7 5 5 6680.4 367.8 -7 7 5 2246.7 104.4 -7 9 5 336.9 8.7 -7 11 5 28.6 13.7 -8 0 5 -6.7 8.9 -8 2 5 8.9 6.0 -8 4 5 575.5 32.7 -8 6 5 1983.2 94.1 -8 8 5 197.9 6.8 -8 10 5 206.8 22.6 -9 1 5 -5.7 6.1 -9 3 5 22.5 7.7 -9 5 5 27.4 15.8 -9 7 5 511.9 9.5 -10 0 5 35.8 7.5 -10 2 5 -3.7 6.5 -10 4 5 7.2 9.4 0 0 6 2172.6 22.0 0 2 6 3.1 5.6 0 4 6 182.2 7.0 0 6 6 15.9 6.0 0 8 6 767.6 11.4 1 1 6 2418.7 162.3 -1 1 6 60.9 6.0 1 3 6 329.3 24.0 -1 3 6 134.8 17.9 1 5 6 22.8 5.3 -1 5 6 55.3 5.5 -1 7 6 23.6 6.0 -1 9 6 81.6 9.6 2 0 6 24.8 8.6 -2 0 6 6925.5 41.6 2 2 6 32.3 6.0 -2 2 6 -2.4 6.0 -2 4 6 25.7 16.8 -2 6 6 6.6 5.6 -2 8 6 19.7 6.1 -3 1 6 5002.5 89.2 -3 3 6 331.0 9.2 -3 5 6 62.5 11.5 -3 7 6 396.5 27.4 -3 9 6 1064.6 53.2 -4 0 6 2754.2 26.4 -4 2 6 140.8 6.8 -4 4 6 20.2 5.9 -4 6 6 12.6 5.5 -4 8 6 34.8 13.8 -5 1 6 218.5 35.2 -5 3 6 131.1 6.4 -5 5 6 35.9 9.5 -5 7 6 9.8 5.8 -5 9 6 98.0 8.6 -6 0 6 4029.8 31.4 -6 2 6 31.1 9.2 -6 4 6 45.0 5.5 -6 6 6 41.8 5.8 -6 8 6 1299.3 18.5 -7 1 6 1358.6 28.0 -7 3 6 335.7 25.1 -7 5 6 194.9 7.6 -8 0 6 52.5 8.1 -8 2 6 5.6 18.0 #==END data_Ri1_973K _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zema M.' 'Dip. Scienze della Terra e Dell'Ambiente, University of Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze, University of Roma Tre, Roma, Italy' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_mineral ; OXO-POTASSIC-FERRO-RICHTERITE ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.67 Fe5 K0.86 Na1.33 O24 Si8' _chemical_formula_weight 978.94 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' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0820 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe3+' 'Fe3+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe2+' 'Fe2+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 10.0505(16) _cell_length_b 18.177(3) _cell_length_c 5.2782(6) _cell_angle_alpha 90 _cell_angle_beta 104.947(9) _cell_angle_gamma 90 _cell_volume 931.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 973(5) _cell_measurement_reflns_used 52 _cell_measurement_theta_min 3 _cell_measurement_theta_max 26 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_density_diffrn 3.490 _exptl_crystal_F_000 956.66 _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.480 _exptl_crystal_size_min 0.320 _exptl_absorpt_coefficient_mu 4.859 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.608 _exptl_absorpt_correction_T_max 0.759 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _diffrn_ambient_temperature 973(5) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'PHILIPS PW1100' _diffrn_measurement_method 'omega-2theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 1969 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 2.241 _diffrn_reflns_theta_max 26.573 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 1012 _reflns_number_gt 819 _reflns_threshold_expression 'I > 3\s(I)' _reflns_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of F > 3sigma(F) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_coef 0.0001041(2) _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_number_reflns 819 _refine_ls_number_parameters 118 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0535 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.0659 _refine_ls_wR_factor_gt 0.0630 _refine_ls_restrained_S_all 3.759 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1133(7) 0.0888(4) 0.2216(13) 0.0271(21) Uani 0.04(39) 1 d . . P . . O1B O2- 0.1133(7) 0.0888(4) 0.2216(13) 0.0271(21) Uani 0.96(39) 1 d . . P . . O2A O 0.1197(7) 0.1660(4) 0.7174(13) 0.0291(22) Uani 0.19(38) 1 d . . P . . O2B O2- 0.1197(7) 0.1660(4) 0.7174(13) 0.0291(22) Uani 0.81(38) 1 d . . P . . O3A O 0.1014(10) 0.0000 0.7167(19) 0.0298(32) Uani 0.01(26) 2 d S T P . . O3B O2- 0.1014(10) 0.0000 0.7167(19) 0.0298(32) Uani 0.99(26) 2 d S T P . . O4A O 0.3581(8) 0.2461(4) 0.8092(15) 0.0396(27) Uani 0.19(37) 1 d . . P . . O4B O2- 0.3581(8) 0.2461(4) 0.8092(15) 0.0396(27) Uani 0.81(37) 1 d . . P . . O5A O 0.3436(7) 0.1264(4) 0.0899(13) 0.0316(23) Uani 0.99(40) 1 d . . P . . O5B O2- 0.3436(7) 0.1264(4) 0.0899(13) 0.0316(23) Uani 0.01(40) 1 d . . P . . O6A O 0.3438(7) 0.1194(4) 0.5893(13) 0.0318(23) Uani 0.99(40) 1 d . . P . . O6B O2- 0.3438(7) 0.1194(4) 0.5893(13) 0.0318(23) Uani 0.01(40) 1 d . . P . . O7A O 0.3330(11) 0.0000 0.3147(20) 0.0331(35) Uani 0.42(29) 2 d S T P . . O7B O2- 0.3330(11) 0.0000 0.3147(20) 0.0331(35) Uani 0.58(29) 2 d S T P . . T1A Si 0.2790(3) 0.0847(1) 0.3015(5) 0.0209(7) Uani 0.99(31) 1 d . . P . . T1B Si4+ 0.2790(3) 0.0847(1) 0.3015(5) 0.0209(7) Uani 0.01(31) 1 d . . P . . T2A Si 0.2854(3) 0.1689(1) 0.8032(5) 0.0218(8) Uani 0.99(30) 1 d . . P . . T2B Si4+ 0.2854(3) 0.1689(1) 0.8032(5) 0.0218(8) Uani 0.01(30) 1 d . . P . . M1A Fe3+ 0.0000 0.0807(1) 0.5000 0.0251(6) Uani 0.875 2 d S T P . . M1B Fe2+ 0.0000 0.0807(1) 0.5000 0.0251(6) Uani 0.125 2 d S T P . . M2A Fe3+ 0.0000 0.1835(1) 0.0000 0.0282(6) Uani 0.290 2 d S T P . . M2B Fe2+ 0.0000 0.1835(1) 0.0000 0.0282(6) Uani 0.710 2 d S T P . . M3A Fe3+ 0.0000 0.0000 0.0000 0.0262(9) Uani 0.050 4 d S T P . . M3B Fe2+ 0.0000 0.0000 0.0000 0.0262(9) Uani 0.950 4 d S T P . . M4A Na+ 0.0000 0.2756(3) 0.5000 0.0559(26) Uani 0.663(37) 2 d S T P . . M4B Ca2+ 0.0000 0.2756(3) 0.5000 0.0549(26) Uani 0.337(37) 2 d S T P . . A K+ 0.0000 0.5000 0.0000 0.0350(38) Uani 0.384(6) 4 d S T P . . AM K+ 0.0419(13) 0.5000 0.0837(24) 0.0295(39) Uani 0.236(7) 2 d S T 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1A 0.0238(32) 0.0336(37) 0.0242(33) -0.0021(28) 0.0066(27) 0.0000(27) O1B 0.0238(32) 0.0336(37) 0.0242(33) -0.0021(28) 0.0066(27) 0.0000(27) O2A 0.0265(34) 0.0330(39) 0.0274(35) -0.0019(29) 0.0061(27) -0.0001(29) O2B 0.0265(34) 0.0330(39) 0.0274(35) -0.0019(29) 0.0061(27) -0.0001(29) O3A 0.0331(54) 0.0259(49) 0.0296(52) 0.0000 0.0069(43) 0.0000 O3B 0.0331(54) 0.0259(49) 0.0296(52) 0.0000 0.0069(43) 0.0000 O4A 0.0510(48) 0.0318(39) 0.0362(42) -0.0122(35) 0.0118(37) -0.0008(32) O4B 0.0510(48) 0.0318(39) 0.0362(42) -0.0122(35) 0.0118(37) -0.0008(32) O5A 0.0294(36) 0.0398(40) 0.0264(35) 0.0010(31) 0.0090(29) 0.0110(30) O5B 0.0294(36) 0.0398(40) 0.0264(35) 0.0010(31) 0.0090(29) 0.0110(30) O6A 0.0305(37) 0.0412(40) 0.0238(34) -0.0018(31) 0.0069(28) -0.0115(31) O6B 0.0305(37) 0.0412(40) 0.0238(34) -0.0018(31) 0.0069(28) -0.0115(31) O7A 0.0390(59) 0.0243(49) 0.0375(58) 0.0000 0.0128(48) 0.0000 O7B 0.0390(59) 0.0243(49) 0.0375(58) 0.0000 0.0128(48) 0.0000 T1A 0.0227(12) 0.0231(12) 0.0175(12) -0.0009(10) 0.0063(10) -0.0008(9) T1B 0.0227(12) 0.0231(12) 0.0175(12) -0.0009(10) 0.0063(10) -0.0008(9) T2A 0.0230(12) 0.0243(13) 0.0185(11) -0.0033(10) 0.0060(10) -0.0011(9) T2B 0.0230(12) 0.0243(13) 0.0185(11) -0.0033(10) 0.0060(10) -0.0011(9) M1A 0.0299(11) 0.0259(10) 0.0216(10) 0.0000 0.0107(8) 0.0000 M1B 0.0299(11) 0.0259(10) 0.0216(10) 0.0000 0.0107(8) 0.0000 M2A 0.0281(10) 0.0283(10) 0.0292(10) 0.0000 0.0093(9) 0.0000 M2B 0.0281(10) 0.0283(10) 0.0292(10) 0.0000 0.0093(9) 0.0000 M3A 0.0319(15) 0.0269(13) 0.0197(13) 0.0000 0.0065(12) 0.0000 M3B 0.0319(15) 0.0269(13) 0.0197(13) 0.0000 0.0065(12) 0.0000 M4A 0.0706(45) 0.0465(35) 0.0637(41) 0.0000 0.0409(33) 0.0000 M4B 0.0706(45) 0.0465(35) 0.0637(41) 0.0000 0.0409(33) 0.0000 A 0.0180(53) 0.0639(77) 0.0220(54) 0.0000 0.0031(43) 0.0000 AM 0.0269(64) 0.0393(60) 0.0196(62) 0.0000 0.0012(45) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.611(7) . ? T1A O5A 1.619(7) . ? T1A O6A 1.619(7) . ? T1A O7A 1.627(4) . ? T2A O4A 1.579(8) . ? T2A O2A 1.610(7) . ? T2A O6A 1.664(7) . ? T2A O5A 1.664(7) 1_556 ? M1A O3A 1.975(7) . ? M1A O3A 1.975(7) 5_556 ? M1A O1A 2.084(7) 6_556 ? M1A O1A 2.084(7) . ? M1A O2A 2.110(7) . ? M1A O2A 2.110(7) 6_556 ? M2A O4A 1.986(8) 7_556 ? M2A O4A 1.986(8) 4_454 ? M2A O2A 2.167(7) 6_556 ? M2A O2A 2.167(7) 1_554 ? M2A O1A 2.223(7) . ? M2A O1A 2.223(7) 6 ? M3A O3A 2.015(9) 5_556 ? M3A O3A 2.015(9) 1_554 ? M3A O1A 2.142(7) 5 ? M3A O1A 2.142(7) 2 ? M3A O1A 2.142(7) 6 ? M3A O1A 2.142(7) . ? M4A O2A 2.455(8) 6_556 ? M4A O2A 2.455(8) . ? M4A O4A 2.461(8) 7_556 ? M4A O4A 2.461(8) 4_455 ? M4A O6A 2.590(8) 7_556 ? M4A O6A 2.590(8) 4_455 ? M4A O5A 2.928(8) 7_556 ? M4A O5A 2.928(8) 4_455 ? A O7A 2.648(9) 7 ? A O7A 2.648(9) 3_455 ? A O5A 2.892(7) 8 ? A O5A 2.892(7) 4_455 ? A O5A 2.892(7) 3_455 ? A O5A 2.892(7) 7 ? A O6A 3.181(7) 8_556 ? A O6A 3.181(7) 4_454 ? A O6A 3.181(7) 3_454 ? A O6A 3.181(7) 7_556 ? AM O7A 2.686(9) 3_455 ? AM O7A 2.714(9) 7 ? AM O6A 2.826(7) 8_556 ? AM O6A 2.826(7) 7_556 ? AM O5A 2.826(7) 8 ? AM O5A 2.826(7) 7 ? AM O5A 3.048(7) 4_455 ? AM O5A 3.048(7) 3_455 ? AM O7A 3.099(9) 7_556 ? 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 O1A T1A O5A 111.6(4) . . ? O1A T1A O6A 111.4(4) . . ? O5A T1A O6A 109.2(4) . . ? O1A T1A O7A 111.5(4) . . ? O5A T1A O7A 106.5(4) . . ? O6A T1A O7A 106.3(4) . . ? O4A T2A O2A 118.3(4) . . ? O4A T2A O6A 104.5(4) . . ? O2A T2A O6A 108.2(4) . . ? O4A T2A O5A 109.9(4) . 1_556 ? O2A T2A O5A 109.7(4) . 1_556 ? O6A T2A O5A 105.3(4) . 1_556 ? O3A M1A O3A 84.0(4) . 5_556 ? O3A M1A O1A 86.5(3) . 6_556 ? O3A M1A O1A 99.6(3) 5_556 6_556 ? O3A M1A O1A 99.6(3) . . ? O3A M1A O1A 86.5(3) 5_556 . ? O1A M1A O1A 171.9(4) 6_556 . ? O3A M1A O2A 95.4(3) . . ? O3A M1A O2A 175.9(3) 5_556 . ? O1A M1A O2A 84.4(3) 6_556 . ? O1A M1A O2A 89.6(3) . . ? O3A M1A O2A 175.9(3) . 6_556 ? O3A M1A O2A 95.4(3) 5_556 6_556 ? O1A M1A O2A 89.6(3) 6_556 6_556 ? O1A M1A O2A 84.4(3) . 6_556 ? O2A M1A O2A 85.5(4) . 6_556 ? O4A M2A O4A 99.8(5) 7_556 4_454 ? O4A M2A O2A 101.5(3) 7_556 6_556 ? O4A M2A O2A 89.4(3) 4_454 6_556 ? O4A M2A O2A 89.4(3) 7_556 1_554 ? O4A M2A O2A 101.5(3) 4_454 1_554 ? O2A M2A O2A 163.1(4) 6_556 1_554 ? O4A M2A O1A 91.6(3) 7_556 . ? O4A M2A O1A 165.7(3) 4_454 . ? O2A M2A O1A 79.8(3) 6_556 . ? O2A M2A O1A 87.0(3) 1_554 . ? O4A M2A O1A 165.7(3) 7_556 6 ? O4A M2A O1A 91.6(3) 4_454 6 ? O2A M2A O1A 87.0(3) 6_556 6 ? O2A M2A O1A 79.8(3) 1_554 6 ? O1A M2A O1A 78.5(3) . 6 ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 96.1(3) 5_556 5 ? O3A M3A O1A 83.9(3) 1_554 5 ? O3A M3A O1A 83.9(3) 5_556 2 ? O3A M3A O1A 96.1(3) 1_554 2 ? O1A M3A O1A 82.1(4) 5 2 ? O3A M3A O1A 96.1(3) 5_556 6 ? O3A M3A O1A 83.9(3) 1_554 6 ? O1A M3A O1A 97.9(4) 5 6 ? O1A M3A O1A 180.0 2 6 ? O3A M3A O1A 83.9(3) 5_556 . ? O3A M3A O1A 96.1(3) 1_554 . ? O1A M3A O1A 180.0 5 . ? O1A M3A O1A 97.9(4) 2 . ? O1A M3A O1A 82.1(4) 6 . ? O2A M4A O2A 71.4(4) 6_556 . ? O2A M4A O4A 81.8(2) 6_556 7_556 ? O2A M4A O4A 83.2(3) . 7_556 ? O2A M4A O4A 83.2(3) 6_556 4_455 ? O2A M4A O4A 81.8(2) . 4_455 ? O4A M4A O4A 161.6(4) 7_556 4_455 ? O2A M4A O6A 139.5(2) 6_556 7_556 ? O2A M4A O6A 115.9(2) . 7_556 ? O4A M4A O6A 61.0(2) 7_556 7_556 ? O4A M4A O6A 136.1(3) 4_455 7_556 ? O2A M4A O6A 115.9(2) 6_556 4_455 ? O2A M4A O6A 139.5(2) . 4_455 ? O4A M4A O6A 136.1(3) 7_556 4_455 ? O4A M4A O6A 61.0(2) 4_455 4_455 ? O6A M4A O6A 85.1(4) 7_556 4_455 ? O2A M4A O5A 160.8(2) 6_556 7_556 ? O2A M4A O5A 92.5(2) . 7_556 ? O4A M4A O5A 107.2(2) 7_556 7_556 ? O4A M4A O5A 84.2(2) 4_455 7_556 ? O6A M4A O5A 56.8(2) 7_556 7_556 ? O6A M4A O5A 69.7(2) 4_455 7_556 ? O2A M4A O5A 92.5(2) 6_556 4_455 ? O2A M4A O5A 160.8(2) . 4_455 ? O4A M4A O5A 84.2(2) 7_556 4_455 ? O4A M4A O5A 107.2(2) 4_455 4_455 ? O6A M4A O5A 69.7(2) 7_556 4_455 ? O6A M4A O5A 56.8(2) 4_455 4_455 ? O5A M4A O5A 105.1(3) 7_556 4_455 ? O7A A O7A 180.0 7 3_455 ? O7A A O5A 55.8(2) 7 8 ? O7A A O5A 124.2(2) 3_455 8 ? O7A A O5A 124.2(2) 7 4_455 ? O7A A O5A 55.8(2) 3_455 4_455 ? O5A A O5A 180.0 8 4_455 ? O7A A O5A 124.2(2) 7 3_455 ? O7A A O5A 55.8(2) 3_455 3_455 ? O5A A O5A 74.7(3) 8 3_455 ? O5A A O5A 105.3(3) 4_455 3_455 ? O7A A O5A 55.8(2) 7 7 ? O7A A O5A 124.2(2) 3_455 7 ? O5A A O5A 105.3(3) 8 7 ? O5A A O5A 74.7(3) 4_455 7 ? O5A A O5A 180.0 3_455 7 ? O7A A O6A 98.4(2) 7 8_556 ? O7A A O6A 81.6(2) 3_455 8_556 ? O5A A O6A 51.4(2) 8 8_556 ? O5A A O6A 128.6(2) 4_455 8_556 ? O5A A O6A 62.6(2) 3_455 8_556 ? O5A A O6A 117.4(2) 7 8_556 ? O7A A O6A 81.6(2) 7 4_454 ? O7A A O6A 98.4(2) 3_455 4_454 ? O5A A O6A 128.6(2) 8 4_454 ? O5A A O6A 51.4(2) 4_455 4_454 ? O5A A O6A 117.4(2) 3_455 4_454 ? O5A A O6A 62.6(2) 7 4_454 ? O6A A O6A 180.0 8_556 4_454 ? O7A A O6A 81.6(2) 7 3_454 ? O7A A O6A 98.4(2) 3_455 3_454 ? O5A A O6A 62.6(2) 8 3_454 ? O5A A O6A 117.4(2) 4_455 3_454 ? O5A A O6A 51.4(2) 3_455 3_454 ? O5A A O6A 128.6(2) 7 3_454 ? O6A A O6A 93.9(2) 8_556 3_454 ? O6A A O6A 86.1(2) 4_454 3_454 ? O7A A O6A 98.4(2) 7 7_556 ? O7A A O6A 81.6(2) 3_455 7_556 ? O5A A O6A 117.4(2) 8 7_556 ? O5A A O6A 62.6(2) 4_455 7_556 ? O5A A O6A 128.6(2) 3_455 7_556 ? O5A A O6A 51.4(2) 7 7_556 ? O6A A O6A 86.1(2) 8_556 7_556 ? O6A A O6A 93.9(2) 4_454 7_556 ? O6A A O6A 180.0 3_454 7_556 ? O7A AM O7A 157.5(2) 3_455 7 ? O7A AM O6A 88.0(2) 3_455 8_556 ? O7A AM O6A 106.1(2) 7 8_556 ? O7A AM O6A 88.0(2) 3_455 7_556 ? O7A AM O6A 106.1(2) 7 7_556 ? O6A AM O6A 100.4(3) 8_556 7_556 ? O7A AM O5A 125.3(2) 3_455 8 ? O7A AM O5A 56.0(2) 7 8 ? O6A AM O5A 55.8(2) 8_556 8 ? O6A AM O5A 133.4(2) 7_556 8 ? O7A AM O5A 125.3(2) 3_455 7 ? O7A AM O5A 56.0(2) 7 7 ? O6A AM O5A 133.4(2) 8_556 7 ? O6A AM O5A 55.8(2) 7_556 7 ? O5A AM O5A 108.8(3) 8 7 ? O7A AM O5A 53.5(2) 3_455 4_455 ? O7A AM O5A 116.3(2) 7 4_455 ? O6A AM O5A 137.4(2) 8_556 4_455 ? O6A AM O5A 65.0(2) 7_556 4_455 ? O5A AM O5A 159.8(2) 8 4_455 ? O5A AM O5A 73.3(3) 7 4_455 ? O7A AM O5A 53.5(2) 3_455 3_455 ? O7A AM O5A 116.3(2) 7 3_455 ? O6A AM O5A 65.0(2) 8_556 3_455 ? O6A AM O5A 137.4(2) 7_556 3_455 ? O5A AM O5A 73.3(2) 8 3_455 ? O5A AM O5A 159.8(2) 7 3_455 ? O5A AM O5A 97.9(3) 4_455 3_455 ? O7A AM O7A 72.1(3) 3_455 7_556 ? O7A AM O7A 130.4(4) 7 7_556 ? O6A AM O7A 51.7(2) 8_556 7_556 ? O6A AM O7A 51.7(2) 7_556 7_556 ? O5A AM O7A 103.9(2) 8 7_556 ? O5A AM O7A 103.9(2) 7 7_556 ? O5A AM O7A 94.7(2) 4_455 7_556 ? O5A AM O7A 94.7(2) 3_455 7_556 ? T1A O5A T2A 137.3(2) . 1_554 ? T1A O6A T2A 136.1(2) . . ? T1A O7A T1A 142.0(2) 2 . ? O5A O6A O5A 174.5(2) . 1_556 ? O6A O7A O6A 113.4(2) . 2 ? _refine_diff_density_max 1.07 _refine_diff_density_min -0.53 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 2 0 116.0 1.6 0 4 0 3016.5 10.5 0 6 0 214.2 4.9 0 8 0 26.6 3.1 0 10 0 6424.3 24.2 0 12 0 22984.3 196.0 0 14 0 70.1 6.2 0 16 0 377.7 10.1 0 18 0 16.4 7.3 0 20 0 995.5 15.8 0 22 0 1205.3 18.5 1 1 0 5609.3 282.4 1 3 0 90.6 2.2 1 5 0 176.1 2.8 1 7 0 1282.5 41.7 1 9 0 3461.3 195.7 1 11 0 10939.0 108.8 1 13 0 238.8 5.4 1 15 0 229.7 11.9 1 17 0 31.1 4.5 1 19 0 435.0 14.9 1 21 0 205.3 6.7 2 0 0 2262.4 8.5 2 2 0 251.9 11.0 2 4 0 7157.2 187.0 2 6 0 425.2 17.4 2 8 0 314.9 18.4 2 10 0 2817.8 42.3 2 12 0 49.8 10.6 2 14 0 768.1 51.8 2 16 0 1172.5 11.0 2 18 0 27.6 5.6 2 20 0 8.2 6.2 2 22 0 448.0 8.8 3 1 0 18446.9 914.0 3 3 0 3848.1 126.0 3 5 0 791.1 115.7 3 7 0 37.7 2.6 3 9 0 67.2 3.3 3 11 0 6315.4 264.8 3 13 0 59.1 5.0 3 15 0 346.7 17.7 3 17 0 344.8 10.4 3 19 0 1237.4 12.6 3 21 0 2.0 5.6 4 0 0 5623.0 19.0 4 2 0 203.3 5.6 4 4 0 311.5 12.9 4 6 0 127.0 3.7 4 8 0 7874.7 332.0 4 10 0 2716.0 123.6 4 12 0 4181.6 217.2 4 14 0 326.2 11.9 4 16 0 1.5 7.7 4 18 0 119.5 6.1 4 20 0 697.5 19.0 5 1 0 979.9 22.7 5 3 0 785.3 19.7 5 5 0 173.0 6.7 5 7 0 426.4 21.9 5 9 0 53.6 63.7 5 11 0 53.1 5.9 5 13 0 826.5 22.8 5 15 0 1524.1 100.8 5 17 0 46.2 11.5 5 19 0 470.1 18.8 6 0 0 11611.6 34.2 6 2 0 41.7 3.2 6 4 0 102.3 6.9 6 6 0 90.7 9.9 6 8 0 267.0 5.8 6 10 0 661.9 28.9 6 12 0 63.3 4.8 6 14 0 56.2 6.4 6 16 0 1481.3 95.2 6 18 0 13.1 5.8 7 1 0 5492.4 191.4 7 3 0 1463.8 44.2 7 5 0 34.5 4.3 7 7 0 1210.4 66.9 7 9 0 3386.2 187.2 7 11 0 8798.9 633.2 7 13 0 1406.7 107.7 7 15 0 210.2 24.2 7 17 0 65.5 6.6 8 0 0 8172.2 35.1 8 2 0 10.8 5.2 8 4 0 8.8 5.2 8 6 0 61.0 5.5 8 8 0 482.2 37.4 8 10 0 792.1 78.3 8 12 0 1598.7 73.6 8 14 0 11.9 5.5 8 16 0 72.9 9.6 9 1 0 919.6 17.0 9 3 0 4.7 5.4 9 5 0 46.7 6.0 9 7 0 172.6 6.0 9 9 0 255.6 10.8 9 11 0 369.4 17.0 9 13 0 74.3 12.4 9 15 0 782.2 34.7 10 0 0 3493.7 27.7 10 2 0 17.5 4.7 10 4 0 7.9 7.0 10 6 0 214.4 10.9 10 8 0 1433.4 97.8 10 10 0 501.6 60.8 10 12 0 2048.9 109.0 11 1 0 2011.5 46.5 11 3 0 232.0 14.2 11 5 0 10.3 6.2 11 7 0 247.7 7.3 11 9 0 81.1 16.8 12 0 0 93.9 9.5 12 2 0 61.8 5.6 12 4 0 123.1 6.5 0 0 1 488.1 4.2 0 2 1 1294.4 5.2 0 4 1 1739.1 8.3 0 6 1 19318.6 1124.3 0 8 1 174.9 3.7 0 10 1 53.7 3.3 0 12 1 24.9 7.7 0 14 1 1704.1 42.9 0 16 1 2624.5 54.3 0 18 1 487.1 8.4 0 20 1 336.4 7.5 0 22 1 123.8 6.2 1 1 1 1267.5 28.5 -1 1 1 525.5 9.4 1 3 1 11805.7 1569.6 -1 3 1 756.0 33.1 1 5 1 32302.7 2177.7 -1 5 1 85.9 4.7 1 7 1 5884.6 93.3 -1 7 1 2354.3 92.5 1 9 1 1038.5 7.6 -1 9 1 5282.6 488.9 1 11 1 58.6 3.7 -1 11 1 583.5 6.7 1 13 1 2195.9 12.7 -1 13 1 369.4 6.4 1 15 1 953.5 9.9 -1 15 1 761.7 34.9 1 17 1 6174.7 127.8 -1 17 1 82.5 9.9 1 19 1 807.5 26.0 -1 19 1 259.1 6.9 1 21 1 15.9 9.4 -1 21 1 1707.6 91.2 2 0 1 104.0 3.8 -2 0 1 617.2 5.6 2 2 1 3385.2 151.9 -2 2 1 409.4 28.1 2 4 1 1182.9 30.5 -2 4 1 1221.2 47.0 2 6 1 23590.3 2155.8 -2 6 1 1286.1 69.0 2 8 1 85.1 5.8 -2 8 1 199.6 10.6 2 10 1 3400.7 104.6 -2 10 1 972.0 15.2 2 12 1 3.3 4.9 -2 12 1 59.7 3.8 2 14 1 38.2 5.7 -2 14 1 2302.8 81.3 2 16 1 2006.7 14.0 -2 16 1 1897.4 79.2 2 18 1 125.7 5.7 -2 18 1 19.2 5.6 2 20 1 429.6 21.7 -2 20 1 523.0 9.1 2 22 1 703.2 15.1 -2 22 1 111.7 12.0 3 1 1 77.5 2.5 -3 1 1 1641.0 33.8 3 3 1 922.6 10.6 -3 3 1 8525.4 308.6 3 5 1 9506.1 55.3 -3 5 1 14054.5 1643.0 3 7 1 550.0 5.9 -3 7 1 1918.8 79.3 3 9 1 335.9 5.2 -3 9 1 813.8 30.5 3 11 1 35.6 4.1 -3 11 1 190.0 15.7 3 13 1 88.2 5.3 -3 13 1 2445.8 121.9 3 15 1 72.1 4.9 -3 15 1 530.7 22.0 3 17 1 652.2 12.5 -3 17 1 3059.9 119.3 3 19 1 -2.5 5.9 -3 19 1 216.2 7.2 3 21 1 594.5 27.3 -3 21 1 4.1 5.6 4 0 1 203.5 5.1 -4 0 1 33.4 3.9 4 2 1 2608.4 10.9 -4 2 1 2077.5 11.9 4 4 1 1012.5 16.0 -4 4 1 464.7 27.3 4 6 1 25748.8 294.4 -4 6 1 8218.4 417.8 4 8 1 2.4 4.4 -4 8 1 45.7 3.5 4 10 1 47.7 5.1 -4 10 1 3125.1 81.6 4 12 1 28.5 11.5 -4 12 1 5.8 6.5 4 14 1 3205.0 17.2 -4 14 1 41.4 4.7 4 16 1 1996.8 41.3 -4 16 1 1477.9 26.3 4 18 1 3021.6 88.1 -4 18 1 32.8 15.6 4 20 1 116.5 5.8 -4 20 1 402.3 8.4 5 1 1 -2.2 8.0 -5 1 1 5.4 4.3 5 3 1 195.2 40.2 -5 3 1 809.1 8.1 5 5 1 8310.2 25.4 -5 5 1 2793.2 110.8 5 7 1 1441.3 10.3 -5 7 1 119.3 7.2 5 9 1 162.7 5.2 -5 9 1 532.0 13.8 5 11 1 81.1 5.1 -5 11 1 65.6 10.1 5 13 1 595.9 9.9 -5 13 1 200.7 7.7 5 15 1 78.6 5.5 -5 15 1 5.0 7.4 5 17 1 1536.7 45.9 -5 17 1 171.8 6.5 5 19 1 103.4 6.3 -5 19 1 43.8 5.0 6 0 1 166.3 6.7 -6 0 1 129.4 5.3 6 2 1 252.4 8.1 -6 2 1 1522.2 10.1 6 4 1 471.3 6.7 -6 4 1 368.0 11.7 6 6 1 607.6 23.0 -6 6 1 28013.9 956.3 6 8 1 176.9 5.6 -6 8 1 16.9 5.1 6 10 1 1451.3 34.3 -6 10 1 137.2 6.3 6 12 1 -4.1 5.5 -6 12 1 3.9 5.4 6 14 1 17.0 5.8 -6 14 1 1338.6 76.3 6 16 1 639.2 25.2 -6 16 1 1533.0 100.6 6 18 1 1131.7 36.7 -6 18 1 2300.1 80.9 -6 20 1 39.6 6.1 7 1 1 17.9 5.2 -7 1 1 47.1 3.9 7 3 1 509.4 19.0 -7 3 1 983.3 12.7 7 5 1 1379.3 11.3 -7 5 1 12419.3 138.5 7 7 1 68.6 17.5 -7 7 1 3062.9 35.0 7 9 1 6.7 5.4 -7 9 1 46.5 27.7 7 11 1 216.3 24.6 -7 11 1 6.2 8.0 7 13 1 519.2 8.9 -7 13 1 523.2 26.4 7 15 1 36.2 5.3 -7 15 1 7.0 7.5 7 17 1 352.4 71.6 -7 17 1 2838.0 134.8 -7 19 1 335.5 19.6 8 0 1 5.7 8.1 -8 0 1 118.2 7.3 8 2 1 648.7 8.9 -8 2 1 133.6 22.6 8 4 1 140.7 5.3 -8 4 1 794.3 13.2 8 6 1 7409.3 77.1 -8 6 1 93.7 16.8 8 8 1 13.1 5.5 -8 8 1 197.5 5.8 8 10 1 2.1 5.6 -8 10 1 841.5 9.9 8 12 1 51.1 5.4 -8 12 1 15.1 5.6 8 14 1 764.7 30.8 -8 14 1 35.1 4.6 8 16 1 629.4 23.8 -8 16 1 843.9 29.5 9 1 1 -2.4 5.7 -9 1 1 16.2 5.5 9 3 1 6.7 13.3 -9 3 1 231.8 6.5 9 5 1 526.3 16.4 -9 5 1 1343.7 22.6 9 7 1 -4.2 5.7 -9 7 1 197.0 91.1 9 9 1 189.6 6.8 -9 9 1 26.7 6.2 9 11 1 13.4 5.5 -9 11 1 87.8 5.3 9 13 1 177.6 23.8 -9 13 1 139.9 5.9 -9 15 1 24.2 5.4 10 0 1 51.2 8.4 -10 0 1 18.2 8.2 10 2 1 7.3 5.7 -10 2 1 393.6 7.9 10 4 1 8.7 6.3 -10 4 1 267.0 6.8 10 6 1 281.7 7.7 -10 6 1 4765.6 80.1 10 8 1 32.7 7.0 -10 8 1 11.8 5.3 10 10 1 231.1 7.3 -10 10 1 13.1 5.2 -10 12 1 -4.9 5.4 11 1 1 9.1 9.2 -11 1 1 16.9 5.6 11 3 1 613.1 18.4 -11 3 1 -11.9 6.0 11 5 1 3330.2 38.5 -11 5 1 222.6 6.9 -11 7 1 15.6 5.5 -11 9 1 189.8 6.7 -11 11 1 19.3 5.7 -12 0 1 17.6 8.2 -12 2 1 70.4 8.0 -12 4 1 6.6 5.6 -12 6 1 11.8 5.6 0 0 2 99.7 4.3 0 2 2 88.7 3.5 0 4 2 543.6 13.2 0 6 2 67.6 7.3 0 8 2 15.0 12.8 0 10 2 1735.1 10.6 0 12 2 1962.3 34.0 0 14 2 499.6 24.5 0 16 2 1759.2 86.0 0 18 2 38.2 5.5 0 20 2 79.3 5.4 1 1 2 2024.4 107.2 -1 1 2 1283.1 49.0 1 3 2 37.1 2.5 -1 3 2 241.7 5.6 1 5 2 1442.9 63.2 -1 5 2 228.5 3.9 1 7 2 2440.0 16.1 -1 7 2 16.1 2.7 1 9 2 3265.7 24.8 -1 9 2 24.7 7.5 1 11 2 9922.1 108.9 -1 11 2 951.8 20.8 1 13 2 1616.0 37.4 -1 13 2 674.6 40.1 1 15 2 1.5 5.3 -1 15 2 1318.9 69.3 1 17 2 5.3 5.5 -1 17 2 107.6 5.5 1 19 2 830.6 37.8 -1 19 2 654.0 21.2 1 21 2 85.2 6.2 -1 21 2 97.8 5.7 2 0 2 21255.0 153.1 -2 0 2 65141.4 249.0 2 2 2 73.1 2.7 -2 2 2 9.9 2.6 2 4 2 1390.2 87.1 -2 4 2 3662.6 228.6 2 6 2 2.0 3.6 -2 6 2 182.2 8.2 2 8 2 1250.2 9.0 -2 8 2 6170.9 232.9 2 10 2 2360.4 15.7 -2 10 2 2553.3 79.2 2 12 2 1835.9 12.5 -2 12 2 20539.0 744.6 2 14 2 96.6 5.1 -2 14 2 144.3 10.4 2 16 2 208.0 8.3 -2 16 2 22.5 8.6 2 18 2 96.3 8.6 -2 18 2 66.7 7.5 2 20 2 767.8 31.7 -2 20 2 279.5 7.3 3 1 2 387.7 16.5 -3 1 2 14008.8 387.4 3 3 2 41.8 3.5 -3 3 2 3766.8 264.1 3 5 2 20.4 9.0 -3 5 2 1304.7 87.3 3 7 2 8.7 4.4 -3 7 2 75.6 3.6 3 9 2 89.5 4.6 -3 9 2 778.9 52.9 3 11 2 354.4 6.8 -3 11 2 6640.3 296.7 3 13 2 476.7 8.1 -3 13 2 16.1 5.7 3 15 2 1388.7 23.9 -3 15 2 204.0 10.8 3 17 2 73.2 5.4 -3 17 2 9.3 8.7 3 19 2 227.2 7.0 -3 19 2 709.7 53.7 -3 21 2 15.8 5.8 4 0 2 11441.4 34.1 -4 0 2 18409.4 147.7 4 2 2 10.5 4.2 -4 2 2 102.9 10.0 4 4 2 2228.7 18.8 -4 4 2 1545.7 234.0 4 6 2 138.2 4.7 -4 6 2 103.9 6.3 4 8 2 1017.6 15.0 -4 8 2 383.5 19.6 4 10 2 787.3 9.1 -4 10 2 2022.4 109.0 4 12 2 5237.9 61.1 -4 12 2 162.6 5.6 4 14 2 76.2 5.2 -4 14 2 373.8 19.8 4 16 2 111.0 6.4 -4 16 2 1375.9 95.6 4 18 2 33.4 5.9 -4 18 2 6.1 5.7 -4 20 2 23.9 5.6 5 1 2 16058.5 30.9 -5 1 2 5899.1 105.8 5 3 2 3602.8 56.2 -5 3 2 19.6 4.0 5 5 2 299.5 6.1 -5 5 2 820.9 46.5 5 7 2 96.5 5.1 -5 7 2 651.6 9.0 5 9 2 792.4 9.4 -5 9 2 2149.9 110.1 5 11 2 9204.9 178.7 -5 11 2 10231.7 533.2 5 13 2 1145.6 30.3 -5 13 2 1459.3 127.1 5 15 2 33.7 5.0 -5 15 2 12.4 5.6 5 17 2 0.9 6.0 -5 17 2 5.5 5.6 -5 19 2 212.8 16.4 6 0 2 4575.5 25.8 -6 0 2 28491.9 214.3 6 2 2 67.1 5.2 -6 2 2 532.8 14.4 6 4 2 23.1 5.6 -6 4 2 1984.2 81.7 6 6 2 5.9 8.4 -6 6 2 85.3 4.3 6 8 2 220.4 21.6 -6 8 2 1686.2 86.8 6 10 2 1030.2 68.2 -6 10 2 3127.7 193.9 6 12 2 615.8 9.4 -6 12 2 3656.7 295.7 6 14 2 63.7 5.3 -6 14 2 184.9 21.5 6 16 2 193.2 7.0 -6 16 2 17.1 5.9 -6 18 2 2.0 6.7 7 1 2 5.1 12.8 -7 1 2 16.8 4.9 7 3 2 948.1 13.9 -7 3 2 214.3 5.2 7 5 2 1072.2 17.1 -7 5 2 2.5 5.1 7 7 2 -1.2 9.0 -7 7 2 135.2 6.5 7 9 2 41.9 8.3 -7 9 2 52.8 4.4 7 11 2 489.7 8.7 -7 11 2 180.0 5.9 7 13 2 4.9 5.8 -7 13 2 303.0 24.2 7 15 2 663.5 10.6 -7 15 2 925.1 51.0 -7 17 2 36.9 5.3 8 0 2 5089.3 31.3 -8 0 2 101.6 8.0 8 2 2 31.7 5.9 -8 2 2 8.2 5.4 8 4 2 520.8 8.5 -8 4 2 3039.4 40.4 8 6 2 111.8 5.6 -8 6 2 204.2 6.0 8 8 2 418.8 8.0 -8 8 2 98.2 5.8 8 10 2 543.9 13.3 -8 10 2 443.0 9.1 8 12 2 624.8 61.7 -8 12 2 54.6 4.9 -8 14 2 214.2 20.5 -8 16 2 545.2 32.6 9 1 2 937.2 30.8 -9 1 2 3126.7 23.3 9 3 2 83.5 6.1 -9 3 2 1757.9 13.2 9 5 2 9.6 5.9 -9 5 2 222.2 6.9 9 7 2 331.7 16.7 -9 7 2 149.4 5.7 9 9 2 73.5 5.3 -9 9 2 681.9 9.8 9 11 2 1181.7 13.2 -9 11 2 2095.3 54.5 -9 13 2 52.1 14.2 -9 15 2 -1.3 5.6 10 0 2 131.5 9.7 -10 0 2 3564.2 27.3 10 2 2 7.9 9.6 -10 2 2 14.0 5.9 10 4 2 733.9 10.9 -10 4 2 11.9 5.8 10 6 2 -3.9 6.2 -10 6 2 90.8 11.8 -10 8 2 329.1 7.6 -10 10 2 313.5 8.9 -10 12 2 810.7 56.2 -11 1 2 38.6 19.3 -11 3 2 205.5 8.7 -11 5 2 210.3 6.7 -11 7 2 5.7 8.9 -11 9 2 12.6 5.4 -11 11 2 207.8 13.6 -12 0 2 3485.0 31.0 -12 2 2 8.7 5.8 -12 4 2 295.8 7.9 -12 6 2 77.7 6.4 0 0 3 58.3 4.8 0 2 3 1911.4 102.7 0 4 3 468.3 6.1 0 6 3 3737.4 43.9 0 8 3 41.3 4.3 0 10 3 2886.7 72.7 0 12 3 -1.2 5.3 0 14 3 21.9 5.6 0 16 3 851.3 27.9 0 18 3 33.4 9.8 0 20 3 321.2 27.9 1 1 3 58.6 6.4 -1 1 3 364.0 5.2 1 3 3 111.4 16.7 -1 3 3 5505.3 203.7 1 5 3 2420.0 138.4 -1 5 3 20691.8 380.9 1 7 3 16.3 10.4 -1 7 3 5488.2 38.0 1 9 3 579.9 11.1 -1 9 3 801.7 47.6 1 11 3 191.8 6.3 -1 11 3 102.8 5.7 1 13 3 243.3 14.0 -1 13 3 654.4 10.1 1 15 3 20.8 5.9 -1 15 3 205.2 8.5 1 17 3 330.6 13.9 -1 17 3 3714.0 221.6 1 19 3 4.0 17.4 -1 19 3 319.9 20.6 2 0 3 49.1 4.4 -2 0 3 92.7 5.3 2 2 3 2787.5 168.3 -2 2 3 982.0 44.3 2 4 3 401.9 31.5 -2 4 3 1215.4 28.7 2 6 3 9735.7 578.8 -2 6 3 25328.7 808.4 2 8 3 3.7 5.3 -2 8 3 40.9 4.5 2 10 3 211.7 6.3 -2 10 3 12.3 5.4 2 12 3 -1.5 5.6 -2 12 3 7.8 11.9 2 14 3 2147.4 40.5 -2 14 3 1450.9 89.7 2 16 3 1161.7 21.2 -2 16 3 1874.7 102.6 2 18 3 827.9 11.5 -2 18 3 2357.9 186.1 -2 20 3 170.1 6.6 3 1 3 10.8 4.4 -3 1 3 248.3 6.9 3 3 3 5.0 4.9 -3 3 3 159.7 4.4 3 5 3 1910.3 124.9 -3 5 3 2543.5 117.7 3 7 3 121.8 5.4 -3 7 3 10.2 8.5 3 9 3 451.8 7.6 -3 9 3 1697.4 58.5 3 11 3 203.8 14.5 -3 11 3 254.9 6.5 3 13 3 544.1 8.8 -3 13 3 100.3 5.6 3 15 3 38.7 5.3 -3 15 3 415.9 20.2 3 17 3 450.1 11.0 -3 17 3 141.0 32.6 -3 19 3 15.8 11.3 4 0 3 66.2 6.9 -4 0 3 445.1 8.5 4 2 3 183.1 10.6 -4 2 3 132.6 26.0 4 4 3 152.6 18.5 -4 4 3 1092.2 58.5 4 6 3 348.8 24.3 -4 6 3 2683.0 214.5 4 8 3 47.0 4.8 -4 8 3 254.4 23.3 4 10 3 1146.3 39.1 -4 10 3 175.6 9.6 4 12 3 12.1 5.7 -4 12 3 36.7 11.1 4 14 3 16.0 6.0 -4 14 3 404.5 10.9 4 16 3 271.7 10.5 -4 16 3 1306.6 46.5 -4 18 3 20.6 6.3 5 1 3 0.8 8.3 -5 1 3 553.2 19.5 5 3 3 920.6 29.3 -5 3 3 2997.5 156.4 5 5 3 3401.4 32.1 -5 5 3 8123.0 564.5 5 7 3 897.0 10.1 -5 7 3 1364.1 92.8 5 9 3 148.4 8.5 -5 9 3 223.5 15.2 5 11 3 48.8 5.6 -5 11 3 -2.2 12.0 5 13 3 285.6 11.5 -5 13 3 1616.7 113.6 5 15 3 40.3 9.5 -5 15 3 407.0 35.8 -5 17 3 2250.7 135.1 -5 19 3 363.5 22.4 6 0 3 6.2 7.3 -6 0 3 -1.2 7.3 6 2 3 583.4 8.5 -6 2 3 344.6 18.7 6 4 3 198.7 6.1 -6 4 3 465.4 7.1 6 6 3 8756.1 39.8 -6 6 3 1686.5 93.6 6 8 3 9.7 6.0 -6 8 3 110.6 5.2 6 10 3 27.8 25.7 -6 10 3 1291.8 95.5 6 12 3 34.1 5.7 -6 12 3 9.4 5.9 6 14 3 652.9 18.6 -6 14 3 124.2 10.0 -6 16 3 905.7 77.9 -6 18 3 5.7 6.2 7 1 3 18.3 5.7 -7 1 3 9.5 5.4 7 3 3 19.3 5.1 -7 3 3 59.6 6.7 7 5 3 813.8 10.5 -7 5 3 17.2 5.5 7 7 3 61.9 5.2 -7 7 3 778.8 35.7 7 9 3 204.8 11.4 -7 9 3 558.2 20.2 7 11 3 34.9 5.7 -7 11 3 11.0 7.8 -7 13 3 118.3 18.2 -7 15 3 52.3 5.4 -7 17 3 66.4 12.4 8 0 3 92.9 8.0 -8 0 3 21.9 8.1 8 2 3 0.8 14.1 -8 2 3 225.5 6.4 8 4 3 45.9 5.1 -8 4 3 9.4 6.1 8 6 3 621.0 10.1 -8 6 3 7894.7 566.9 8 8 3 2.7 6.2 -8 8 3 50.3 4.7 8 10 3 60.8 6.1 -8 10 3 50.3 4.8 -8 12 3 -3.1 6.0 -8 14 3 773.4 52.9 -8 16 3 402.9 45.9 9 1 3 -0.9 10.7 -9 1 3 145.0 5.6 9 3 3 292.5 8.2 -9 3 3 1172.7 21.9 9 5 3 2645.8 19.2 -9 5 3 5557.9 138.2 -9 7 3 1553.7 147.6 -9 9 3 124.7 7.0 -9 11 3 16.3 7.5 -9 13 3 428.8 38.4 -10 0 3 3.9 8.5 -10 2 3 20.2 5.9 -10 4 3 244.8 6.7 -10 6 3 423.5 17.0 -10 8 3 61.8 6.7 -10 10 3 175.4 22.2 -10 12 3 -0.1 8.6 -11 1 3 1.3 5.9 -11 3 3 125.0 7.7 -11 5 3 819.5 46.6 -11 7 3 70.5 5.5 -11 9 3 19.4 16.1 -12 0 3 47.1 8.1 -12 2 3 327.4 8.3 -12 4 3 290.6 8.1 0 0 4 10843.0 36.4 0 2 4 81.3 5.1 0 4 4 70.0 6.8 0 6 4 17.6 4.6 0 8 4 1372.9 29.0 0 10 4 1007.6 47.0 0 12 4 3742.7 185.5 0 14 4 69.4 9.6 0 16 4 3.0 5.9 1 1 4 287.7 14.1 -1 1 4 13935.3 429.6 1 3 4 340.0 7.2 -1 3 4 2259.8 99.2 1 5 4 250.6 25.7 -1 5 4 242.0 6.1 1 7 4 10.2 5.1 -1 7 4 42.1 5.3 1 9 4 20.6 5.2 -1 9 4 202.2 6.0 1 11 4 649.2 12.4 -1 11 4 5682.1 358.9 1 13 4 20.5 6.0 -1 13 4 695.5 65.7 1 15 4 587.6 39.0 -1 15 4 11.0 5.7 1 17 4 6.4 6.4 -1 17 4 87.4 7.8 2 0 4 14003.7 44.4 -2 0 4 42.9 8.2 2 2 4 8.5 4.8 -2 2 4 152.1 10.4 2 4 4 103.3 5.2 -2 4 4 878.3 35.3 2 6 4 19.2 5.0 -2 6 4 32.2 6.0 2 8 4 -0.8 5.2 -2 8 4 463.5 13.9 2 10 4 665.2 33.8 -2 10 4 758.2 37.1 2 12 4 1612.4 60.8 -2 12 4 40.7 14.9 2 14 4 0.1 11.0 -2 14 4 297.5 36.1 2 16 4 392.4 8.9 -2 16 4 226.9 10.1 -2 18 4 44.3 17.1 3 1 4 3838.7 127.7 -3 1 4 167.4 7.0 3 3 4 267.6 25.9 -3 3 4 706.1 29.0 3 5 4 90.0 6.1 -3 5 4 326.7 19.3 3 7 4 454.8 32.6 -3 7 4 129.5 5.8 3 9 4 842.8 71.4 -3 9 4 -2.1 5.3 3 11 4 5386.0 406.5 -3 11 4 170.2 10.0 3 13 4 1125.4 98.0 -3 13 4 173.3 6.4 3 15 4 31.4 5.9 -3 15 4 761.1 50.2 -3 17 4 27.7 5.9 4 0 4 70.0 7.1 -4 0 4 23939.6 56.9 4 2 4 51.5 6.1 -4 2 4 15.7 5.4 4 4 4 175.7 12.0 -4 4 4 564.3 31.4 4 6 4 -7.5 5.6 -4 6 4 5.3 5.4 4 8 4 68.8 5.3 -4 8 4 320.4 17.1 4 10 4 391.0 28.7 -4 10 4 953.0 64.1 4 12 4 17.2 6.2 -4 12 4 2359.8 241.9 4 14 4 67.7 5.9 -4 14 4 24.1 5.7 -4 16 4 247.0 13.2 5 1 4 70.5 5.9 -5 1 4 1007.1 17.3 5 3 4 69.1 9.3 -5 3 4 146.6 6.0 5 5 4 89.1 7.0 -5 5 4 -4.8 5.9 5 7 4 69.1 5.5 -5 7 4 819.3 83.6 5 9 4 305.8 11.9 -5 9 4 1175.7 98.4 5 11 4 4.3 10.7 -5 11 4 2691.3 281.7 -5 13 4 125.5 6.0 -5 15 4 16.1 6.5 -5 17 4 51.5 8.3 6 0 4 1687.6 19.8 -6 0 4 904.9 13.9 6 2 4 2.6 5.5 -6 2 4 5.4 9.2 6 4 4 7.9 16.8 -6 4 4 1905.1 97.6 6 6 4 42.5 5.1 -6 6 4 3.1 5.4 6 8 4 1265.1 38.8 -6 8 4 54.1 5.3 6 10 4 197.8 12.7 -6 10 4 325.2 20.2 -6 12 4 -5.7 8.5 -6 14 4 104.2 27.3 -6 16 4 656.3 54.8 7 1 4 700.2 51.8 -7 1 4 3902.2 24.6 7 3 4 97.1 9.2 -7 3 4 817.8 20.3 7 5 4 11.1 10.4 -7 5 4 79.6 5.4 7 7 4 179.4 7.6 -7 7 4 18.5 5.0 -7 9 4 117.3 24.3 -7 11 4 1904.8 131.1 -7 13 4 23.4 6.5 -7 15 4 73.6 11.4 -8 0 4 11170.3 45.5 -8 2 4 114.4 7.3 -8 4 4 142.2 5.9 -8 6 4 43.6 5.2 -8 8 4 2366.1 116.3 -8 10 4 1052.8 52.7 -8 12 4 5072.6 396.5 -8 14 4 82.7 9.7 -9 1 4 404.8 8.2 -9 3 4 15.3 11.5 -9 5 4 10.0 5.8 -9 7 4 121.2 7.4 -9 9 4 2.1 7.1 -9 11 4 648.8 16.7 -10 0 4 877.9 15.9 -10 2 4 106.1 6.9 -10 4 4 151.6 6.6 -10 6 4 100.2 6.1 -10 8 4 146.3 17.3 -10 10 4 445.0 8.9 -11 1 4 522.9 12.5 -11 3 4 139.5 16.6 -11 5 4 -1.8 5.8 0 0 5 8.9 6.7 0 2 5 1402.0 60.0 0 4 5 245.6 36.5 0 6 5 4084.1 142.1 0 8 5 44.2 25.0 0 10 5 72.4 5.5 0 12 5 12.3 5.7 0 14 5 1478.4 100.7 1 1 5 8.8 9.7 -1 1 5 7.2 7.0 1 3 5 12.1 6.2 -1 3 5 20.3 4.8 1 5 5 1042.3 118.2 -1 5 5 766.1 62.4 1 7 5 197.5 6.9 -1 7 5 37.3 7.3 1 9 5 136.4 8.8 -1 9 5 170.7 6.1 1 11 5 55.6 10.3 -1 11 5 52.3 5.5 1 13 5 85.3 6.6 -1 13 5 171.2 6.9 2 0 5 18.5 7.2 -2 0 5 -14.5 8.6 2 2 5 76.5 5.8 -2 2 5 597.6 25.2 2 4 5 135.7 8.3 -2 4 5 67.3 4.8 2 6 5 121.6 41.8 -2 6 5 30.0 5.5 2 8 5 25.4 5.3 -2 8 5 23.4 4.6 2 10 5 368.2 20.7 -2 10 5 1080.7 54.2 2 12 5 -2.3 6.1 -2 12 5 5.6 5.8 -2 14 5 37.0 18.3 3 1 5 5.7 5.0 -3 1 5 52.4 7.2 3 3 5 515.5 81.7 -3 3 5 929.8 37.0 3 5 5 3248.4 196.7 -3 5 5 3556.1 199.8 3 7 5 1258.3 61.9 -3 7 5 675.4 33.2 3 9 5 130.9 14.3 -3 9 5 27.4 5.0 3 11 5 20.8 6.2 -3 11 5 11.9 5.7 -3 13 5 395.0 32.4 -3 15 5 159.8 17.1 4 0 5 8.7 7.1 -4 0 5 -5.5 7.5 4 2 5 241.5 6.7 -4 2 5 609.6 24.9 4 4 5 196.3 27.2 -4 4 5 249.8 17.3 4 6 5 4752.6 152.4 -4 6 5 10384.3 557.7 4 8 5 2.0 6.1 -4 8 5 -8.9 12.5 -4 10 5 14.0 5.6 -4 12 5 9.4 5.8 -4 14 5 519.0 57.3 5 1 5 34.4 5.2 -5 1 5 28.0 5.1 5 3 5 108.9 6.0 -5 3 5 15.6 5.7 5 5 5 156.7 11.3 -5 5 5 1223.1 65.6 -5 7 5 78.4 12.9 -5 9 5 346.5 38.2 -5 11 5 13.7 6.0 -5 13 5 17.0 9.6 -6 0 5 104.5 8.6 -6 2 5 7.1 11.3 -6 4 5 361.2 14.2 -6 6 5 1198.9 84.8 -6 8 5 58.5 6.0 -6 10 5 137.1 26.1 -6 12 5 23.6 9.1 -7 1 5 141.3 12.4 -7 3 5 1102.7 48.0 -7 5 5 5071.6 293.1 -7 7 5 1765.4 135.0 -7 9 5 244.4 30.6 -7 11 5 9.4 6.4 -8 0 5 -7.2 8.6 -8 2 5 0.3 6.2 -8 4 5 454.1 40.5 -8 6 5 1527.2 86.8 -8 8 5 148.0 11.0 -8 10 5 126.2 6.8 -9 1 5 1.9 6.2 -9 3 5 31.7 6.3 -9 5 5 17.6 6.3 -9 7 5 386.1 8.7 -10 0 5 22.5 10.0 -10 2 5 14.6 6.4 -10 4 5 10.9 11.3 0 0 6 1439.8 18.7 0 2 6 0.0 13.2 0 4 6 98.3 5.8 0 6 6 13.9 5.8 0 8 6 530.4 10.0 1 1 6 1743.3 94.5 -1 1 6 31.5 10.1 1 3 6 275.5 8.0 -1 3 6 125.3 6.1 1 5 6 25.3 5.5 -1 5 6 43.3 7.9 -1 7 6 15.7 6.2 -1 9 6 120.3 7.0 2 0 6 19.2 8.7 -2 0 6 4640.4 35.0 2 2 6 34.3 5.4 -2 2 6 20.1 6.0 -2 4 6 20.6 4.7 -2 6 6 2.2 5.5 -2 8 6 26.7 8.0 -3 1 6 3819.5 40.3 -3 3 6 237.8 7.1 -3 5 6 44.9 8.9 -3 7 6 332.2 31.9 -3 9 6 679.4 36.2 -4 0 6 1875.2 22.5 -4 2 6 118.0 6.5 -4 4 6 10.5 5.9 -4 6 6 -5.1 5.6 -4 8 6 18.2 12.0 -5 1 6 151.6 25.5 -5 3 6 117.7 6.4 -5 5 6 26.9 13.9 -5 7 6 3.3 6.2 -5 9 6 122.7 6.7 -6 0 6 2927.5 27.6 -6 2 6 30.0 5.8 -6 4 6 26.1 15.5 -6 6 6 12.8 6.1 -6 8 6 942.6 44.5 -7 1 6 1097.5 12.9 -7 3 6 239.7 12.4 -7 5 6 118.9 6.6 -8 0 6 11.0 9.8 -8 2 6 2.9 6.2 #==END data_Ri1R_673K _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zema M.' 'Dip. Scienze della Terra e Dell'Ambiente, University of Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze, University of Roma Tre, Roma, Italy' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_mineral ; OXO-POTASSIC-FERRO-RICHTERITE ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.56 Fe5 K0.87 Na1.44 O24 Si8' _chemical_formula_weight 977.57 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' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0820 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe3+' 'Fe3+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe2+' 'Fe2+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 9.9951(16) _cell_length_b 18.121(2) _cell_length_c 5.2760(7) _cell_angle_alpha 90 _cell_angle_beta 104.867(11) _cell_angle_gamma 90 _cell_volume 923.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 673(5) _cell_measurement_reflns_used 47 _cell_measurement_theta_min 3 _cell_measurement_theta_max 26 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_density_diffrn 3.515 _exptl_crystal_F_000 955.18 _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.480 _exptl_crystal_size_min 0.320 _exptl_absorpt_coefficient_mu 4.875 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.608 _exptl_absorpt_correction_T_max 0.759 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _diffrn_ambient_temperature 673(5) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'PHILIPS PW1100' _diffrn_measurement_method 'omega-2theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 1952 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 2.248 _diffrn_reflns_theta_max 26.589 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 1004 _reflns_number_gt 845 _reflns_threshold_expression 'I > 3\s(I)' _reflns_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of F > 3sigma(F) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_coef 0.0001041(2) _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_number_reflns 845 _refine_ls_number_parameters 118 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_ref 0.0550 _refine_ls_wR_factor_gt 0.0520 _refine_ls_restrained_S_all 3.267 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1134(5) 0.0899(3) 0.2244(10) 0.0205(16) Uani 0.23(33) 1 d . . P . . O1B O2- 0.1134(5) 0.0899(3) 0.2244(10) 0.0205(16) Uani 0.77(33) 1 d . . P . . O2A O 0.1191(5) 0.1659(3) 0.7190(10) 0.0220(17) Uani 0.31(32) 1 d . . P . . O2B O2- 0.1191(5) 0.1659(3) 0.7190(10) 0.0220(17) Uani 0.69(32) 1 d . . P . . O3A O 0.1022(8) 0.0000 0.7151(15) 0.0226(24) Uani 0.06(22) 2 d S T P . . O3B O2- 0.1022(8) 0.0000 0.7151(15) 0.0226(24) Uani 0.94(22) 2 d S T P . . O4A O 0.3580(6) 0.2468(3) 0.8070(11) 0.0290(19) Uani 0.30(31) 1 d . . P . . O4B O2- 0.3580(6) 0.2468(3) 0.8070(11) 0.0290(19) Uani 0.70(31) 1 d . . P . . O5A O 0.3442(6) 0.1271(3) 0.0897(10) 0.0249(17) Uani 0.99(34) 1 d . . P . . O5B O2- 0.3442(6) 0.1271(3) 0.0897(10) 0.0249(17) Uani 0.01(34) 1 d . . P . . O6A O 0.3458(6) 0.1195(3) 0.5902(10) 0.0242(17) Uani 0.99(34) 1 d . . P . . O6B O2- 0.3458(6) 0.1195(3) 0.5902(10) 0.0242(17) Uani 0.01(34) 1 d . . P . . O7A O 0.3327(9) 0.0000 0.3134(16) 0.0263(26) Uani 0.38(24) 2 d S T P . . O7B O2- 0.3327(9) 0.0000 0.3134(16) 0.0263(26) Uani 0.62(24) 2 d S T P . . T1A Si 0.2795(2) 0.0849(1) 0.3021(4) 0.0162(6) Uani 0.93(27) 1 d . . P . . T1B Si4+ 0.2795(2) 0.0849(1) 0.3021(4) 0.0162(6) Uani 0.07(27) 1 d . . P . . T2A Si 0.2861(2) 0.1690(1) 0.8039(4) 0.0169(6) Uani 0.92(26) 1 d . . P . . T2B Si4+ 0.2861(2) 0.1690(1) 0.8039(4) 0.0169(6) Uani 0.08(26) 1 d . . P . . M1A Fe3+ 0.0000 0.0804(1) 0.5000 0.0188(4) Uani 0.875 2 d S T P . . M1B Fe2+ 0.0000 0.0804(1) 0.5000 0.0188(4) Uani 0.125 2 d S T P . . M2A Fe3+ 0.0000 0.1829(1) 0.0000 0.0209(5) Uani 0.290 2 d S T P . . M2B Fe2+ 0.0000 0.1829(1) 0.0000 0.0209(5) Uani 0.710 2 d S T P . . M3A Fe3+ 0.0000 0.0000 0.0000 0.0209(7) Uani 0.050 4 d S T P . . M3B Fe2+ 0.0000 0.0000 0.0000 0.0209(7) Uani 0.950 4 d S T P . . M4A Na+ 0.0000 0.2751(2) 0.5000 0.0389(17) Uani 0.720(29) 2 d S T P . . M4B Ca2+ 0.0000 0.2751(2) 0.5000 0.0389(17) Uani 0.280(29) 2 d S T P . . A K+ 0.0000 0.5000 0.0000 0.0293(28) Uani 0.399(5) 4 d S T P . . AM K+ 0.0393(11) 0.5000 0.0796(19) 0.0264(33) Uani 0.236(6) 2 d S T 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1A 0.0209(26) 0.0250(27) 0.0163(25) -0.0022(21) 0.0056(20) -0.0001(21) O1B 0.0209(26) 0.0250(27) 0.0163(25) -0.0022(21) 0.0056(20) -0.0001(21) O2A 0.0213(26) 0.0258(28) 0.0187(26) -0.0018(22) 0.0046(20) -0.0013(21) O2B 0.0213(26) 0.0258(28) 0.0187(26) -0.0018(22) 0.0046(20) -0.0013(21) O3A 0.0247(40) 0.0183(37) 0.0234(39) 0.0000 0.0034(31) 0.0000 O3B 0.0247(40) 0.0183(37) 0.0234(39) 0.0000 0.0034(31) 0.0000 O4A 0.0373(33) 0.0238(28) 0.0256(30) -0.0079(26) 0.0076(25) -0.0002(23) O4B 0.0373(33) 0.0238(28) 0.0256(30) -0.0079(26) 0.0076(25) -0.0002(23) O5A 0.0252(28) 0.0304(30) 0.0198(26) 0.0009(23) 0.0071(22) 0.0080(23) O5B 0.0252(28) 0.0304(30) 0.0198(26) 0.0009(23) 0.0071(22) 0.0080(23) O6A 0.0237(27) 0.0313(30) 0.0175(26) 0.0001(23) 0.0052(21) -0.0066(23) O6B 0.0237(27) 0.0313(30) 0.0175(26) 0.0001(23) 0.0052(21) -0.0066(23) O7A 0.0303(44) 0.0230(40) 0.0275(42) 0.0000 0.0105(35) 0.0000 O7B 0.0303(44) 0.0230(40) 0.0275(42) 0.0000 0.0105(35) 0.0000 T1A 0.0182(9) 0.0181(10) 0.0128(9) -0.0008(7) 0.0049(7) -0.0005(7) T1B 0.0182(9) 0.0181(10) 0.0128(9) -0.0008(7) 0.0049(7) -0.0005(7) T2A 0.0191(9) 0.0181(10) 0.0136(9) -0.0022(7) 0.0048(7) -0.0007(7) T2B 0.0191(9) 0.0181(10) 0.0136(9) -0.0022(7) 0.0048(7) -0.0007(7) M1A 0.0227(8) 0.0193(7) 0.0162(7) 0.0000 0.0079(6) 0.0000 M1B 0.0227(8) 0.0193(7) 0.0162(7) 0.0000 0.0079(6) 0.0000 M2A 0.0216(8) 0.0208(7) 0.0212(8) 0.0000 0.0068(6) 0.0000 M2B 0.0216(8) 0.0208(7) 0.0212(8) 0.0000 0.0068(6) 0.0000 M3A 0.0265(12) 0.0215(10) 0.0149(10) 0.0000 0.0055(9) 0.0000 M3B 0.0265(12) 0.0215(10) 0.0149(10) 0.0000 0.0055(9) 0.0000 M4A 0.0485(29) 0.0329(25) 0.0438(28) 0.0000 0.0274(21) 0.0000 M4B 0.0485(29) 0.0329(25) 0.0438(28) 0.0000 0.0274(21) 0.0000 A 0.0188(41) 0.0477(53) 0.0230(43) 0.0000 0.0085(34) 0.0000 AM 0.0256(55) 0.0326(50) 0.0193(53) 0.0000 0.0028(37) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.607(6) . ? T1A O6A 1.620(5) . ? T1A O5A 1.622(5) . ? T1A O7A 1.624(5) . ? T2A O4A 1.580(6) . ? T2A O2A 1.615(6) . ? T2A O5A 1.654(6) 1_556 ? T2A O6A 1.666(6) . ? M1A O3A 1.964(5) . ? M1A O3A 1.964(5) 5_556 ? M1A O1A 2.067(5) 6_556 ? M1A O1A 2.067(5) . ? M1A O2A 2.109(5) . ? M1A O2A 2.109(5) 6_556 ? M2A O4A 1.983(6) 7_556 ? M2A O4A 1.983(6) 4_454 ? M2A O2A 2.148(5) 6_556 ? M2A O2A 2.148(5) 1_554 ? M2A O1A 2.199(5) 6 ? M2A O1A 2.199(5) . ? M3A O3A 2.023(8) 5_556 ? M3A O3A 2.023(8) 1_554 ? M3A O1A 2.157(5) . ? M3A O1A 2.157(5) 5 ? M3A O1A 2.157(5) 2 ? M3A O1A 2.157(5) 6 ? M4A O2A 2.442(6) . ? M4A O2A 2.442(6) 6_556 ? M4A O4A 2.444(6) 4_455 ? M4A O4A 2.444(6) 7_556 ? M4A O6A 2.575(6) 7_556 ? M4A O6A 2.575(6) 4_455 ? M4A O5A 2.919(6) 7_556 ? M4A O5A 2.919(6) 4_455 ? A O7A 2.636(8) 3_455 ? A O7A 2.636(8) 7 ? A O5A 2.887(6) 8 ? A O5A 2.887(6) 4_455 ? A O5A 2.887(6) 3_455 ? A O5A 2.887(6) 7 ? A O6A 3.167(6) 8_556 ? A O6A 3.167(6) 4_454 ? A O6A 3.167(6) 3_454 ? A O6A 3.167(6) 7_556 ? AM O7A 2.664(6) 3_455 ? AM O7A 2.702(8) 7 ? AM O5A 2.828(6) 8 ? AM O5A 2.828(6) 7 ? AM O6A 2.831(6) 8_556 ? AM O6A 2.831(6) 7_556 ? AM O5A 3.028(6) 4_455 ? AM O5A 3.028(6) 3_455 ? AM O7A 3.129(8) 7_556 ? 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 O1A T1A O6A 111.4(3) . . ? O1A T1A O5A 111.5(3) . . ? O6A T1A O5A 109.1(3) . . ? O1A T1A O7A 111.7(3) . . ? O6A T1A O7A 106.3(3) . . ? O5A T1A O7A 106.7(3) . . ? O4A T2A O2A 118.0(3) . . ? O4A T2A O5A 110.3(3) . 1_556 ? O2A T2A O5A 109.4(3) . 1_556 ? O4A T2A O6A 104.3(3) . . ? O2A T2A O6A 108.5(3) . . ? O5A T2A O6A 105.5(3) 1_556 . ? O3A M1A O3A 84.3(3) . 5_556 ? O3A M1A O1A 87.3(3) . 6_556 ? O3A M1A O1A 99.8(3) 5_556 6_556 ? O3A M1A O1A 99.8(3) . . ? O3A M1A O1A 87.3(3) 5_556 . ? O1A M1A O1A 170.4(3) 6_556 . ? O3A M1A O2A 95.3(2) . . ? O3A M1A O2A 176.6(3) 5_556 . ? O1A M1A O2A 83.5(2) 6_556 . ? O1A M1A O2A 89.4(2) . . ? O3A M1A O2A 176.6(3) . 6_556 ? O3A M1A O2A 95.3(2) 5_556 6_556 ? O1A M1A O2A 89.4(2) 6_556 6_556 ? O1A M1A O2A 83.5(2) . 6_556 ? O2A M1A O2A 85.4(3) . 6_556 ? O4A M2A O4A 100.1(3) 7_556 4_454 ? O4A M2A O2A 100.8(2) 7_556 6_556 ? O4A M2A O2A 89.8(2) 4_454 6_556 ? O4A M2A O2A 89.8(2) 7_556 1_554 ? O4A M2A O2A 100.8(2) 4_454 1_554 ? O2A M2A O2A 163.5(3) 6_556 1_554 ? O4A M2A O1A 166.1(2) 7_556 6 ? O4A M2A O1A 90.8(2) 4_454 6 ? O2A M2A O1A 87.8(2) 6_556 6 ? O2A M2A O1A 79.5(2) 1_554 6 ? O4A M2A O1A 90.8(2) 7_556 . ? O4A M2A O1A 166.1(2) 4_454 . ? O2A M2A O1A 79.5(2) 6_556 . ? O2A M2A O1A 87.8(2) 1_554 . ? O1A M2A O1A 80.0(3) 6 . ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 83.5(2) 5_556 . ? O3A M3A O1A 96.5(2) 1_554 . ? O3A M3A O1A 96.5(2) 5_556 5 ? O3A M3A O1A 83.5(2) 1_554 5 ? O1A M3A O1A 180.0 . 5 ? O3A M3A O1A 83.5(2) 5_556 2 ? O3A M3A O1A 96.5(2) 1_554 2 ? O1A M3A O1A 98.1(3) . 2 ? O1A M3A O1A 81.9(3) 5 2 ? O3A M3A O1A 96.5(2) 5_556 6 ? O3A M3A O1A 83.5(2) 1_554 6 ? O1A M3A O1A 81.9(3) . 6 ? O1A M3A O1A 98.1(3) 5 6 ? O1A M3A O1A 180.0 2 6 ? O2A M4A O2A 71.7(3) . 6_556 ? O2A M4A O4A 81.4(2) . 4_455 ? O2A M4A O4A 83.5(2) 6_556 4_455 ? O2A M4A O4A 83.5(2) . 7_556 ? O2A M4A O4A 81.4(2) 6_556 7_556 ? O4A M4A O4A 161.3(3) 4_455 7_556 ? O2A M4A O6A 116.5(2) . 7_556 ? O2A M4A O6A 139.1(2) 6_556 7_556 ? O4A M4A O6A 136.1(2) 4_455 7_556 ? O4A M4A O6A 61.4(2) 7_556 7_556 ? O2A M4A O6A 139.1(2) . 4_455 ? O2A M4A O6A 116.5(2) 6_556 4_455 ? O4A M4A O6A 61.4(2) 4_455 4_455 ? O4A M4A O6A 136.1(2) 7_556 4_455 ? O6A M4A O6A 84.2(3) 7_556 4_455 ? O2A M4A O5A 92.2(2) . 7_556 ? O2A M4A O5A 161.0(2) 6_556 7_556 ? O4A M4A O5A 84.1(2) 4_455 7_556 ? O4A M4A O5A 107.5(2) 7_556 7_556 ? O6A M4A O5A 57.0(2) 7_556 7_556 ? O6A M4A O5A 69.1(2) 4_455 7_556 ? O2A M4A O5A 161.0(2) . 4_455 ? O2A M4A O5A 92.2(2) 6_556 4_455 ? O4A M4A O5A 107.5(2) 4_455 4_455 ? O4A M4A O5A 84.1(2) 7_556 4_455 ? O6A M4A O5A 69.1(2) 7_556 4_455 ? O6A M4A O5A 57.0(2) 4_455 4_455 ? O5A M4A O5A 105.3(3) 7_556 4_455 ? O7A A O7A 180.0 3_455 7 ? O7A A O5A 124.0(1) 3_455 8 ? O7A A O5A 56.0(1) 7 8 ? O7A A O5A 56.0(1) 3_455 4_455 ? O7A A O5A 124.0(1) 7 4_455 ? O5A A O5A 180.0 8 4_455 ? O7A A O5A 56.0(1) 3_455 3_455 ? O7A A O5A 124.0(1) 7 3_455 ? O5A A O5A 74.1(2) 8 3_455 ? O5A A O5A 105.9(2) 4_455 3_455 ? O7A A O5A 124.0(1) 3_455 7 ? O7A A O5A 56.0(1) 7 7 ? O5A A O5A 105.9(2) 8 7 ? O5A A O5A 74.1(2) 4_455 7 ? O5A A O5A 180.0 3_455 7 ? O7A A O6A 81.2(2) 3_455 8_556 ? O7A A O6A 98.8(2) 7 8_556 ? O5A A O6A 51.5(1) 8 8_556 ? O5A A O6A 128.5(1) 4_455 8_556 ? O5A A O6A 62.0(1) 3_455 8_556 ? O5A A O6A 118.0(1) 7 8_556 ? O7A A O6A 98.8(2) 3_455 4_454 ? O7A A O6A 81.2(2) 7 4_454 ? O5A A O6A 128.5(1) 8 4_454 ? O5A A O6A 51.5(1) 4_455 4_454 ? O5A A O6A 118.0(1) 3_455 4_454 ? O5A A O6A 62.0(1) 7 4_454 ? O6A A O6A 180.0 8_556 4_454 ? O7A A O6A 98.8(2) 3_455 3_454 ? O7A A O6A 81.2(2) 7 3_454 ? O5A A O6A 62.0(1) 8 3_454 ? O5A A O6A 118.0(1) 4_455 3_454 ? O5A A O6A 51.5(1) 3_455 3_454 ? O5A A O6A 128.5(1) 7 3_454 ? O6A A O6A 93.7(2) 8_556 3_454 ? O6A A O6A 86.3(2) 4_454 3_454 ? O7A A O6A 81.2(2) 3_455 7_556 ? O7A A O6A 98.8(2) 7 7_556 ? O5A A O6A 118.0(1) 8 7_556 ? O5A A O6A 62.0(1) 4_455 7_556 ? O5A A O6A 128.5(1) 3_455 7_556 ? O5A A O6A 51.5(1) 7 7_556 ? O6A A O6A 86.3(2) 8_556 7_556 ? O6A A O6A 93.7(2) 4_454 7_556 ? O6A A O6A 180.0 3_454 7_556 ? O7A AM O7A 158.7(2) 3_455 7 ? O7A AM O5A 125.3(2) 3_455 8 ? O7A AM O5A 56.1(2) 7 8 ? O7A AM O5A 125.3(2) 3_455 7 ? O7A AM O5A 56.1(2) 7 7 ? O5A AM O5A 109.1(2) 8 7 ? O7A AM O6A 87.4(2) 3_455 8_556 ? O7A AM O6A 106.0(2) 7 8_556 ? O5A AM O6A 55.7(2) 8 8_556 ? O5A AM O6A 133.0(2) 7 8_556 ? O7A AM O6A 87.4(2) 3_455 7_556 ? O7A AM O6A 106.0(2) 7 7_556 ? O5A AM O6A 133.0(2) 8 7_556 ? O5A AM O6A 55.7(2) 7 7_556 ? O6A AM O6A 99.8(2) 8_556 7_556 ? O7A AM O5A 54.0(2) 3_455 4_455 ? O7A AM O5A 116.6(2) 7 4_455 ? O5A AM O5A 160.9(2) 8 4_455 ? O5A AM O5A 72.8(2) 7 4_455 ? O6A AM O5A 137.1(2) 8_556 4_455 ? O6A AM O5A 64.5(2) 7_556 4_455 ? O7A AM O5A 54.0(2) 3_455 3_455 ? O7A AM O5A 116.6(2) 7 3_455 ? O5A AM O5A 72.8(2) 8 3_455 ? O5A AM O5A 160.9(2) 7 3_455 ? O6A AM O5A 64.5(2) 8_556 3_455 ? O6A AM O5A 137.1(2) 7_556 3_455 ? O5A AM O5A 99.1(2) 4_455 3_455 ? O7A AM O7A 71.8(2) 3_455 7_556 ? O7A AM O7A 129.5(2) 7 7_556 ? O5A AM O7A 103.3(2) 8 7_556 ? O5A AM O7A 103.3(2) 7 7_556 ? O6A AM O7A 51.3(2) 8_556 7_556 ? O6A AM O7A 51.3(2) 7_556 7_556 ? O5A AM O7A 94.5(2) 4_455 7_556 ? O5A AM O7A 94.5(2) 3_455 7_556 ? T1A O5A T2A 137.5(2) . 1_554 ? T1A O6A T2A 135.4(2) . . ? T1A O7A T1A 142.7(2) 2 . ? O5A O6A O5A 173.9(2) . 1_556 ? O6A O7A O6A 113.0(2) 2 . ? _refine_diff_density_max 1.21 _refine_diff_density_min -0.50 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 2 0 104.2 1.6 0 4 0 3273.2 11.0 0 6 0 290.4 5.4 0 8 0 49.4 3.6 0 10 0 6409.4 24.1 0 12 0 24543.4 202.2 0 14 0 23.9 7.9 0 16 0 469.3 10.7 0 18 0 14.0 7.6 0 20 0 1306.5 17.6 0 22 0 1754.4 21.8 1 1 0 5392.7 204.3 1 3 0 98.4 2.8 1 5 0 180.6 2.9 1 7 0 1506.1 10.1 1 9 0 3655.0 51.6 1 11 0 11838.6 35.3 1 13 0 288.6 5.6 1 15 0 202.0 6.0 1 17 0 27.6 4.4 1 19 0 531.7 16.0 1 21 0 197.6 6.8 2 0 0 2431.8 8.8 2 2 0 263.4 6.9 2 4 0 6886.3 261.1 2 6 0 444.3 4.8 2 8 0 307.6 7.1 2 10 0 2712.0 13.2 2 12 0 73.5 4.0 2 14 0 947.5 15.0 2 16 0 1389.0 13.7 2 18 0 19.5 5.4 2 20 0 -3.9 5.4 2 22 0 628.3 10.0 3 1 0 17808.5 466.5 3 3 0 3840.7 123.6 3 5 0 748.4 35.5 3 7 0 44.8 5.6 3 9 0 170.7 4.1 3 11 0 6836.9 233.2 3 13 0 52.1 4.6 3 15 0 423.7 19.3 3 17 0 424.4 11.5 3 19 0 1639.7 42.2 3 21 0 4.8 5.4 4 0 0 5409.7 18.5 4 2 0 243.2 15.1 4 4 0 355.0 13.2 4 6 0 132.3 3.8 4 8 0 8452.2 327.7 4 10 0 2783.4 128.1 4 12 0 4811.3 211.0 4 14 0 438.5 19.4 4 16 0 11.2 6.1 4 18 0 92.1 5.9 4 20 0 1017.9 35.0 5 1 0 961.5 6.8 5 3 0 772.5 11.6 5 5 0 120.1 8.1 5 7 0 393.3 34.3 5 9 0 74.0 57.7 5 11 0 66.6 6.4 5 13 0 964.3 33.8 5 15 0 1881.0 97.4 5 17 0 44.3 5.3 5 19 0 672.9 55.4 6 0 0 12767.0 35.5 6 2 0 53.0 3.4 6 4 0 133.5 9.4 6 6 0 97.4 4.2 6 8 0 257.5 7.7 6 10 0 673.1 33.1 6 12 0 142.2 8.7 6 14 0 71.4 5.0 6 16 0 1834.4 110.5 6 18 0 14.4 7.7 7 1 0 5666.8 92.2 7 3 0 1516.0 36.1 7 5 0 28.5 3.6 7 7 0 1331.3 92.7 7 9 0 4113.7 270.4 7 11 0 10538.9 465.6 7 13 0 1629.1 74.0 7 15 0 290.0 25.4 7 17 0 63.3 5.4 8 0 0 9469.8 37.1 8 2 0 11.3 8.3 8 4 0 -1.1 5.1 8 6 0 76.9 4.8 8 8 0 415.8 25.1 8 10 0 866.6 27.1 8 12 0 1982.0 118.6 8 14 0 16.8 5.4 8 16 0 118.2 6.0 9 1 0 1128.4 37.9 9 3 0 15.6 5.1 9 5 0 75.2 7.2 9 7 0 226.2 20.1 9 9 0 221.4 6.7 9 11 0 530.0 35.2 9 13 0 78.7 13.6 9 15 0 948.7 67.7 10 0 0 4425.6 30.2 10 2 0 19.9 5.6 10 4 0 10.5 5.2 10 6 0 264.6 7.4 10 8 0 1900.5 125.6 10 10 0 633.8 44.6 10 12 0 2863.0 161.2 11 1 0 2515.5 59.4 11 3 0 303.3 7.5 11 5 0 25.7 5.3 11 7 0 248.9 26.7 11 9 0 111.3 7.4 12 0 0 140.1 8.8 12 2 0 82.5 6.6 0 0 1 460.1 4.0 0 2 1 1372.2 22.6 0 4 1 1648.5 76.8 0 6 1 19892.8 365.1 0 8 1 163.2 5.4 0 10 1 49.1 3.2 0 12 1 40.2 4.0 0 14 1 1991.9 50.4 0 16 1 3004.7 97.1 0 18 1 622.2 20.0 0 20 1 438.1 8.3 0 22 1 239.3 13.1 1 1 1 1264.7 46.1 -1 1 1 498.3 5.4 1 3 1 11194.2 705.1 -1 3 1 639.9 30.9 1 5 1 32091.6 1685.7 -1 5 1 73.1 5.1 1 7 1 6050.3 46.7 -1 7 1 2346.2 119.0 1 9 1 1210.5 13.2 -1 9 1 5326.1 118.9 1 11 1 68.1 3.7 -1 11 1 597.1 14.1 1 13 1 2349.5 41.1 -1 13 1 440.3 20.2 1 15 1 1317.5 18.1 -1 15 1 504.7 23.0 1 17 1 7445.6 81.4 -1 17 1 83.8 5.4 1 19 1 907.5 41.9 -1 19 1 318.0 19.2 1 21 1 25.5 4.8 -1 21 1 2297.3 86.2 2 0 1 104.8 3.9 -2 0 1 638.3 5.6 2 2 1 3833.9 444.6 -2 2 1 484.5 27.0 2 4 1 1272.3 42.7 -2 4 1 1168.0 47.8 2 6 1 23311.4 715.6 -2 6 1 1385.9 6.9 2 8 1 82.6 3.3 -2 8 1 260.8 4.1 2 10 1 3591.8 70.0 -2 10 1 1071.9 10.3 2 12 1 27.3 4.6 -2 12 1 87.4 4.1 2 14 1 40.7 4.9 -2 14 1 3026.5 118.7 2 16 1 2186.6 35.5 -2 16 1 2122.2 100.6 2 18 1 192.5 6.2 -2 18 1 21.3 5.7 2 20 1 571.5 18.1 -2 20 1 727.5 22.4 2 22 1 995.3 25.0 -2 22 1 189.9 6.6 3 1 1 73.8 2.4 -3 1 1 1907.0 41.9 3 3 1 1051.7 8.0 -3 3 1 8723.9 422.0 3 5 1 9700.7 143.6 -3 5 1 15333.5 433.8 3 7 1 655.4 6.3 -3 7 1 1880.4 58.4 3 9 1 272.8 4.9 -3 9 1 835.4 28.2 3 11 1 41.9 4.6 -3 11 1 218.9 8.2 3 13 1 87.6 5.5 -3 13 1 2524.4 147.3 3 15 1 43.6 4.6 -3 15 1 738.7 43.5 3 17 1 853.2 10.2 -3 17 1 3619.0 176.3 3 19 1 6.0 5.7 -3 19 1 203.3 6.6 3 21 1 736.2 10.7 -3 21 1 13.7 5.3 4 0 1 194.5 5.0 -4 0 1 70.2 3.9 4 2 1 2529.3 10.3 -4 2 1 2266.4 46.7 4 4 1 952.4 12.8 -4 4 1 383.5 12.2 4 6 1 27148.9 189.6 -4 6 1 8522.1 404.3 4 8 1 6.8 4.2 -4 8 1 68.2 3.4 4 10 1 41.3 4.0 -4 10 1 3535.8 89.2 4 12 1 39.9 4.9 -4 12 1 17.6 4.9 4 14 1 3857.6 18.4 -4 14 1 69.9 5.1 4 16 1 2461.3 16.0 -4 16 1 1646.2 76.8 4 18 1 3846.7 65.4 -4 18 1 87.5 34.1 4 20 1 144.5 6.3 -4 20 1 556.9 48.2 5 1 1 1.2 5.2 -5 1 1 11.7 3.0 5 3 1 232.1 29.3 -5 3 1 831.5 11.0 5 5 1 8568.2 49.7 -5 5 1 2897.2 113.3 5 7 1 1490.6 20.0 -5 7 1 106.5 13.1 5 9 1 203.7 10.2 -5 9 1 515.4 11.3 5 11 1 69.1 4.9 -5 11 1 76.7 18.9 5 13 1 620.1 15.8 -5 13 1 216.6 10.2 5 15 1 36.7 5.9 -5 15 1 -1.6 11.3 5 17 1 1844.0 14.9 -5 17 1 255.1 11.1 5 19 1 112.7 18.6 -5 19 1 50.4 8.5 6 0 1 193.6 7.0 -6 0 1 119.8 5.8 6 2 1 267.4 5.2 -6 2 1 1458.9 11.1 6 4 1 429.6 6.6 -6 4 1 358.9 5.4 6 6 1 545.4 7.5 -6 6 1 30912.8 859.9 6 8 1 245.9 5.9 -6 8 1 37.3 4.7 6 10 1 1664.4 17.3 -6 10 1 156.2 5.3 6 12 1 -6.1 5.3 -6 12 1 25.6 6.7 6 14 1 43.1 6.2 -6 14 1 1467.3 91.1 6 16 1 757.0 10.4 -6 16 1 1887.8 114.3 6 18 1 1361.5 32.1 -6 18 1 2931.7 129.2 -6 20 1 58.0 5.7 7 1 1 5.9 5.0 -7 1 1 45.1 3.9 7 3 1 704.0 8.3 -7 3 1 1031.5 17.6 7 5 1 1669.0 11.9 -7 5 1 12968.9 274.4 7 7 1 73.9 16.5 -7 7 1 3262.5 40.7 7 9 1 15.2 5.3 -7 9 1 41.1 5.4 7 11 1 241.8 13.8 -7 11 1 15.8 15.1 7 13 1 688.8 9.6 -7 13 1 578.9 14.0 7 15 1 137.0 6.3 -7 15 1 5.4 5.5 7 17 1 529.3 89.6 -7 17 1 3536.7 104.3 8 0 1 38.4 7.0 -8 0 1 135.0 8.1 8 2 1 627.4 8.3 -8 2 1 151.3 14.8 8 4 1 146.1 6.8 -8 4 1 812.4 8.8 8 6 1 8892.2 161.6 -8 6 1 156.9 18.8 8 8 1 13.0 5.5 -8 8 1 255.1 8.9 8 10 1 -0.2 5.4 -8 10 1 955.2 10.2 8 12 1 46.5 5.5 -8 12 1 39.5 5.2 8 14 1 1052.4 12.2 -8 14 1 66.9 16.8 -8 16 1 1043.2 61.5 9 1 1 8.6 10.6 -9 1 1 14.9 7.3 9 3 1 14.4 8.5 -9 3 1 347.3 12.0 9 5 1 637.0 14.1 -9 5 1 1697.0 12.8 9 7 1 3.4 7.2 -9 7 1 315.7 353.9 9 9 1 264.2 7.4 -9 9 1 -0.2 5.4 9 11 1 -3.8 5.6 -9 11 1 88.9 5.2 9 13 1 234.8 7.2 -9 13 1 184.5 6.5 -9 15 1 0.5 5.4 10 0 1 48.1 6.5 -10 0 1 38.4 7.5 10 2 1 12.4 7.7 -10 2 1 405.2 8.9 10 4 1 1.7 5.4 -10 4 1 287.3 7.1 10 6 1 528.8 22.0 -10 6 1 5815.7 37.0 10 8 1 45.6 5.3 -10 8 1 9.9 5.3 10 10 1 329.7 22.0 -10 10 1 15.9 5.3 -10 12 1 -0.7 16.5 11 1 1 -3.9 5.5 -11 1 1 17.6 5.5 11 3 1 792.7 11.0 -11 3 1 1.0 5.0 11 5 1 4562.2 41.9 -11 5 1 281.7 16.0 -11 7 1 32.6 14.1 -11 9 1 280.5 7.2 -12 0 1 19.7 7.6 -12 2 1 96.6 5.7 -12 4 1 28.7 4.9 -12 6 1 21.7 7.9 0 0 2 96.9 4.0 0 2 2 95.9 3.1 0 4 2 610.7 11.1 0 6 2 87.1 3.1 0 8 2 16.0 13.6 0 10 2 1634.1 25.7 0 12 2 1955.5 12.1 0 14 2 708.6 49.3 0 16 2 2136.2 153.4 0 18 2 20.6 9.2 0 20 2 195.0 22.4 1 1 2 2041.9 114.7 -1 1 2 1275.3 22.4 1 3 2 36.6 3.2 -1 3 2 250.8 8.6 1 5 2 1362.1 66.1 -1 5 2 219.2 8.5 1 7 2 2652.9 36.5 -1 7 2 11.2 3.3 1 9 2 4159.6 63.1 -1 9 2 93.6 9.4 1 11 2 11502.5 27.0 -1 11 2 989.9 22.5 1 13 2 1685.8 34.2 -1 13 2 735.3 41.4 1 15 2 1.1 5.2 -1 15 2 1641.5 71.4 1 17 2 -2.5 8.8 -1 17 2 166.4 9.0 1 19 2 1116.6 45.6 -1 19 2 893.7 46.6 1 21 2 68.3 5.5 -1 21 2 78.8 5.6 2 0 2 22006.5 152.9 -2 0 2 57912.0 231.8 2 2 2 61.0 2.5 -2 2 2 10.1 2.6 2 4 2 1428.0 108.2 -2 4 2 4088.8 491.7 2 6 2 0.6 3.5 -2 6 2 223.0 9.1 2 8 2 1276.2 10.0 -2 8 2 6362.1 237.3 2 10 2 2428.3 21.7 -2 10 2 2705.1 85.9 2 12 2 2076.7 13.0 -2 12 2 24114.4 988.8 2 14 2 141.9 5.3 -2 14 2 125.5 7.7 2 16 2 291.8 6.8 -2 16 2 19.4 7.1 2 18 2 68.3 5.3 -2 18 2 44.8 5.1 2 20 2 1200.8 34.6 -2 20 2 366.5 16.9 3 1 2 337.5 4.6 -3 1 2 13859.7 336.6 3 3 2 41.3 2.8 -3 3 2 3902.4 226.6 3 5 2 9.6 3.9 -3 5 2 1299.3 102.9 3 7 2 15.4 8.9 -3 7 2 53.5 3.3 3 9 2 15.3 5.1 -3 9 2 937.6 29.3 3 11 2 456.4 25.0 -3 11 2 7079.5 297.8 3 13 2 522.4 8.2 -3 13 2 17.3 5.6 3 15 2 1632.7 29.7 -3 15 2 218.5 6.2 3 17 2 86.7 5.5 -3 17 2 20.1 10.2 3 19 2 341.0 7.9 -3 19 2 909.8 54.2 -3 21 2 20.6 17.0 4 0 2 13472.7 36.6 -4 0 2 17389.9 141.1 4 2 2 23.2 3.2 -4 2 2 87.7 8.0 4 4 2 2434.3 81.5 -4 4 2 1580.8 107.1 4 6 2 142.2 9.9 -4 6 2 137.6 5.6 4 8 2 1138.3 29.9 -4 8 2 446.3 6.5 4 10 2 884.0 17.9 -4 10 2 1961.4 112.9 4 12 2 6712.4 71.0 -4 12 2 286.3 15.3 4 14 2 60.1 4.7 -4 14 2 405.3 26.1 4 16 2 135.0 6.3 -4 16 2 1723.1 116.8 4 18 2 24.1 5.8 -4 18 2 0.5 10.2 -4 20 2 12.1 5.4 5 1 2 16430.6 120.0 -5 1 2 6232.4 102.5 5 3 2 4016.0 61.7 -5 3 2 34.4 3.3 5 5 2 391.8 6.6 -5 5 2 791.5 31.9 5 7 2 63.3 4.8 -5 7 2 665.2 27.7 5 9 2 959.1 13.5 -5 9 2 2603.1 123.6 5 11 2 10793.8 215.4 -5 11 2 11930.3 619.0 5 13 2 1211.1 11.7 -5 13 2 1626.1 94.0 5 15 2 62.9 5.1 -5 15 2 7.8 5.5 5 17 2 31.0 5.2 -5 17 2 0.9 5.4 -5 19 2 299.6 19.6 6 0 2 5089.6 26.7 -6 0 2 29659.3 213.0 6 2 2 62.4 4.8 -6 2 2 543.6 6.6 6 4 2 43.7 4.8 -6 4 2 2238.2 75.0 6 6 2 6.5 5.3 -6 6 2 88.9 4.1 6 8 2 297.4 20.6 -6 8 2 1767.1 47.7 6 10 2 1123.4 11.1 -6 10 2 3347.2 154.6 6 12 2 873.5 40.6 -6 12 2 4235.3 308.0 6 14 2 91.9 5.5 -6 14 2 227.8 14.8 6 16 2 233.3 7.1 -6 16 2 25.2 5.5 -6 18 2 -5.3 6.1 7 1 2 13.3 8.2 -7 1 2 23.7 12.6 7 3 2 1018.4 10.1 -7 3 2 247.1 5.4 7 5 2 1163.8 19.2 -7 5 2 0.4 11.0 7 7 2 6.5 10.9 -7 7 2 164.6 5.7 7 9 2 15.5 5.4 -7 9 2 6.2 5.3 7 11 2 711.9 9.8 -7 11 2 234.5 11.3 7 13 2 4.5 6.6 -7 13 2 343.3 33.2 7 15 2 825.8 11.4 -7 15 2 1205.2 68.4 -7 17 2 55.7 10.3 8 0 2 6551.7 34.7 -8 0 2 253.1 9.2 8 2 2 32.3 5.4 -8 2 2 13.8 5.5 8 4 2 684.3 12.7 -8 4 2 3292.5 82.0 8 6 2 151.9 14.2 -8 6 2 227.2 15.5 8 8 2 558.3 12.8 -8 8 2 156.8 5.6 8 10 2 681.6 9.8 -8 10 2 489.1 8.1 8 12 2 871.0 63.1 -8 12 2 120.7 12.3 -8 14 2 308.6 14.2 -8 16 2 704.3 17.4 9 1 2 1016.3 23.1 -9 1 2 3542.8 27.3 9 3 2 69.5 5.5 -9 3 2 2087.7 13.8 9 5 2 9.1 5.6 -9 5 2 271.6 15.3 9 7 2 414.7 8.2 -9 7 2 172.9 6.1 9 9 2 158.1 6.1 -9 9 2 917.9 10.4 9 11 2 1574.8 14.7 -9 11 2 2552.7 81.6 -9 13 2 33.2 4.9 -9 15 2 1.8 5.1 10 0 2 96.8 8.8 -10 0 2 4177.9 28.6 10 2 2 3.4 5.8 -10 2 2 5.4 6.2 10 4 2 941.0 11.7 -10 4 2 56.0 5.1 10 6 2 -1.4 7.0 -10 6 2 115.5 5.7 -10 8 2 380.8 7.7 -10 10 2 317.2 10.7 -10 12 2 1137.2 62.4 -11 1 2 8.1 5.6 -11 3 2 239.4 16.5 -11 5 2 266.2 7.2 -11 7 2 7.9 8.5 -11 9 2 20.4 5.3 -12 0 2 4836.8 35.1 -12 2 2 9.2 5.4 -12 4 2 365.2 10.5 -12 6 2 123.6 6.3 0 0 3 53.1 4.7 0 2 3 2229.8 157.6 0 4 3 406.5 9.2 0 6 3 4523.5 117.8 0 8 3 44.2 4.0 0 10 3 3347.6 43.9 0 12 3 -1.7 5.5 0 14 3 14.6 5.4 0 16 3 1075.7 31.9 0 18 3 21.3 21.2 0 20 3 452.3 55.3 1 1 3 78.1 3.5 -1 1 3 374.3 5.1 1 3 3 169.0 13.3 -1 3 3 6185.3 128.2 1 5 3 2706.6 156.2 -1 5 3 22042.9 274.3 1 7 3 19.0 8.3 -1 7 3 5815.6 80.4 1 9 3 686.5 8.5 -1 9 3 995.6 30.4 1 11 3 233.0 6.5 -1 11 3 123.3 10.9 1 13 3 319.5 7.3 -1 13 3 666.8 31.2 1 15 3 -1.0 6.7 -1 15 3 304.4 28.4 1 17 3 511.0 23.7 -1 17 3 4686.3 318.4 1 19 3 2.8 10.3 -1 19 3 328.5 18.8 2 0 3 47.5 4.4 -2 0 3 88.1 5.1 2 2 3 2861.6 194.4 -2 2 3 888.3 30.1 2 4 3 392.2 32.4 -2 4 3 1168.3 24.9 2 6 3 10954.6 820.6 -2 6 3 28267.7 874.7 2 8 3 3.8 5.1 -2 8 3 21.7 7.2 2 10 3 216.7 17.9 -2 10 3 17.9 5.3 2 12 3 2.5 5.3 -2 12 3 20.2 5.6 2 14 3 2800.6 47.4 -2 14 3 1795.2 133.9 2 16 3 1539.8 21.1 -2 16 3 2356.6 137.2 2 18 3 1004.6 39.1 -2 18 3 3145.7 206.4 -2 20 3 207.5 17.7 3 1 3 -0.7 4.3 -3 1 3 211.9 4.4 3 3 3 9.5 6.2 -3 3 3 99.1 3.7 3 5 3 2090.2 123.5 -3 5 3 2741.9 151.1 3 7 3 110.8 5.4 -3 7 3 13.1 4.6 3 9 3 604.9 16.2 -3 9 3 1741.8 84.8 3 11 3 215.3 6.1 -3 11 3 221.2 7.2 3 13 3 667.3 10.6 -3 13 3 103.8 19.9 3 15 3 22.7 5.9 -3 15 3 336.5 7.5 3 17 3 560.4 9.6 -3 17 3 201.0 45.5 -3 19 3 11.4 6.0 4 0 3 55.8 6.1 -4 0 3 453.8 8.3 4 2 3 199.7 5.2 -4 2 3 208.9 4.8 4 4 3 136.5 6.7 -4 4 3 994.5 53.3 4 6 3 291.0 16.4 -4 6 3 2990.8 276.7 4 8 3 48.3 5.0 -4 8 3 273.4 11.2 4 10 3 1363.5 60.1 -4 10 3 213.8 42.0 4 12 3 -4.1 5.6 -4 12 3 84.3 4.8 4 14 3 56.5 12.4 -4 14 3 612.1 43.7 4 16 3 368.8 19.5 -4 16 3 1695.1 119.7 -4 18 3 30.2 5.2 5 1 3 16.5 4.9 -5 1 3 576.1 6.8 5 3 3 1214.8 40.6 -5 3 3 3286.8 135.7 5 5 3 4207.7 71.8 -5 5 3 8520.1 545.0 5 7 3 1067.0 10.7 -5 7 3 1396.0 75.0 5 9 3 195.9 6.4 -5 9 3 230.1 6.1 5 11 3 28.2 15.6 -5 11 3 2.8 5.1 5 13 3 354.1 23.7 -5 13 3 1910.2 120.4 5 15 3 82.5 6.0 -5 15 3 601.2 52.4 -5 17 3 2899.4 240.1 -5 19 3 421.3 25.6 6 0 3 -5.6 7.4 -6 0 3 12.6 6.6 6 2 3 562.4 8.1 -6 2 3 406.3 26.0 6 4 3 188.1 10.6 -6 4 3 453.2 15.6 6 6 3 10701.6 31.2 -6 6 3 1939.1 118.6 6 8 3 13.9 7.4 -6 8 3 152.0 5.6 6 10 3 27.3 36.2 -6 10 3 1494.0 83.4 6 12 3 38.1 4.9 -6 12 3 11.4 9.9 6 14 3 921.3 28.0 -6 14 3 186.3 10.1 -6 16 3 1132.7 101.8 -6 18 3 -4.1 13.0 7 1 3 15.0 8.3 -7 1 3 12.2 5.1 7 3 3 23.9 5.5 -7 3 3 98.7 4.8 7 5 3 1064.0 11.9 -7 5 3 16.8 5.3 7 7 3 85.1 7.2 -7 7 3 814.8 9.1 7 9 3 277.5 7.4 -7 9 3 683.8 38.5 7 11 3 53.2 5.6 -7 11 3 11.7 5.8 -7 13 3 161.0 14.7 -7 15 3 18.3 5.6 -7 17 3 85.3 9.2 8 0 3 100.2 7.7 -8 0 3 42.0 6.0 8 2 3 25.3 4.8 -8 2 3 186.8 5.6 8 4 3 48.2 4.9 -8 4 3 9.2 5.3 8 6 3 1019.4 36.5 -8 6 3 9265.7 569.3 8 8 3 10.9 6.0 -8 8 3 72.8 7.1 -8 10 3 111.2 5.8 -8 12 3 14.3 5.8 -8 14 3 1055.0 80.1 -8 16 3 528.5 49.5 9 1 3 8.1 5.9 -9 1 3 145.5 6.0 9 3 3 393.6 8.5 -9 3 3 1252.9 11.5 9 5 3 3594.2 37.3 -9 5 3 6510.9 144.9 -9 7 3 1704.6 33.1 -9 9 3 154.3 6.1 -9 11 3 24.0 5.6 -9 13 3 459.2 10.8 -10 0 3 8.7 8.2 -10 2 3 28.8 5.4 -10 4 3 275.3 7.4 -10 6 3 613.4 19.8 -10 8 3 85.7 5.2 -10 10 3 211.0 22.0 -10 12 3 3.8 5.4 -11 1 3 18.4 12.1 -11 3 3 199.6 6.6 -11 5 3 1196.4 76.1 -11 7 3 98.2 5.6 -11 9 3 31.0 11.7 -12 0 3 63.6 7.5 -12 2 3 420.3 18.2 -12 4 3 383.8 11.7 0 0 4 12863.2 39.4 0 2 4 93.0 51.7 0 4 4 91.7 8.4 0 6 4 12.0 5.1 0 8 4 1647.3 51.4 0 10 4 1186.2 46.3 0 12 4 4807.4 235.6 0 14 4 90.3 11.3 0 16 4 12.3 5.9 1 1 4 343.8 24.1 -1 1 4 15475.9 301.2 1 3 4 326.3 32.3 -1 3 4 2787.1 98.0 1 5 4 235.3 32.9 -1 5 4 338.7 6.6 1 7 4 5.9 5.0 -1 7 4 33.8 4.5 1 9 4 6.0 5.3 -1 9 4 342.0 31.0 1 11 4 877.4 46.9 -1 11 4 7066.3 379.6 1 13 4 19.1 6.1 -1 13 4 751.4 57.0 1 15 4 750.0 61.8 -1 15 4 2.1 5.9 1 17 4 24.0 6.2 -1 17 4 128.9 6.0 2 0 4 17038.7 48.1 -2 0 4 52.2 7.9 2 2 4 3.0 5.0 -2 2 4 153.6 9.2 2 4 4 98.3 13.4 -2 4 4 906.6 54.9 2 6 4 33.3 4.8 -2 6 4 37.9 4.7 2 8 4 -8.0 5.2 -2 8 4 669.1 8.6 2 10 4 781.6 61.9 -2 10 4 889.2 41.7 2 12 4 2196.2 101.8 -2 12 4 30.3 14.5 2 14 4 -1.9 6.4 -2 14 4 432.9 25.4 2 16 4 546.0 55.4 -2 16 4 265.3 12.3 -2 18 4 49.9 6.0 3 1 4 4367.3 109.0 -3 1 4 190.9 5.7 3 3 4 291.9 18.7 -3 3 4 760.7 34.8 3 5 4 117.3 14.7 -3 5 4 339.6 18.6 3 7 4 515.9 50.2 -3 7 4 177.1 6.0 3 9 4 1156.3 48.0 -3 9 4 44.9 9.0 3 11 4 6990.4 423.4 -3 11 4 233.0 21.9 3 13 4 1365.6 78.5 -3 13 4 211.3 16.6 3 15 4 47.6 9.1 -3 15 4 1023.1 86.1 -3 17 4 45.0 5.3 4 0 4 121.6 6.9 -4 0 4 25639.0 226.9 4 2 4 48.4 6.6 -4 2 4 22.6 5.1 4 4 4 213.4 17.7 -4 4 4 526.6 32.3 4 6 4 1.5 5.4 -4 6 4 26.7 5.0 4 8 4 106.7 11.5 -4 8 4 376.9 24.3 4 10 4 418.6 21.7 -4 10 4 1096.3 84.5 4 12 4 26.8 6.2 -4 12 4 2862.4 257.4 4 14 4 125.9 13.9 -4 14 4 33.2 6.7 -4 16 4 402.7 50.5 5 1 4 115.8 5.4 -5 1 4 1036.7 12.1 5 3 4 87.1 4.8 -5 3 4 159.6 9.7 5 5 4 102.3 8.5 -5 5 4 7.8 5.2 5 7 4 90.4 6.0 -5 7 4 924.0 75.2 5 9 4 252.9 10.3 -5 9 4 1557.9 119.0 5 11 4 20.3 5.9 -5 11 4 3278.5 266.2 -5 13 4 129.4 6.1 -5 15 4 22.3 6.0 -5 17 4 55.6 5.9 6 0 4 2236.2 22.1 -6 0 4 1292.3 15.5 6 2 4 6.7 28.7 -6 2 4 -6.6 5.4 6 4 4 10.7 5.3 -6 4 4 2270.2 79.0 6 6 4 64.7 5.7 -6 6 4 1.5 5.2 6 8 4 1873.3 23.1 -6 8 4 77.5 7.0 6 10 4 264.9 7.8 -6 10 4 339.0 32.3 -6 12 4 45.2 8.8 -6 14 4 151.8 28.3 -6 16 4 990.2 105.5 7 1 4 961.4 47.4 -7 1 4 4517.1 25.7 7 3 4 116.1 5.5 -7 3 4 977.7 31.5 7 5 4 30.1 12.7 -7 5 4 60.5 8.5 7 7 4 221.3 15.1 -7 7 4 39.1 14.5 -7 9 4 186.2 7.0 -7 11 4 2551.0 171.4 -7 13 4 44.5 5.9 -7 15 4 97.9 13.9 -8 0 4 13050.1 47.9 -8 2 4 119.0 5.4 -8 4 4 136.8 9.0 -8 6 4 47.3 5.4 -8 8 4 2840.8 82.5 -8 10 4 1368.6 72.6 -8 12 4 6622.1 504.9 -8 14 4 97.5 6.4 -9 1 4 538.6 13.4 -9 3 4 16.9 5.9 -9 5 4 16.2 5.7 -9 7 4 139.8 6.2 -9 9 4 5.8 9.6 -9 11 4 868.6 50.0 -10 0 4 1230.4 17.8 -10 2 4 125.3 13.3 -10 4 4 151.8 10.0 -10 6 4 144.5 6.1 -10 8 4 146.7 6.2 -10 10 4 626.7 34.0 -11 1 4 638.6 10.1 -11 3 4 187.0 13.2 -11 5 4 4.0 5.7 0 0 5 1.6 6.7 0 2 5 1703.6 140.1 0 4 5 352.4 182.0 0 6 5 4929.8 65.1 0 8 5 27.1 5.7 0 10 5 75.0 12.3 0 12 5 -0.8 8.0 0 14 5 2176.0 152.0 1 1 5 16.4 4.7 -1 1 5 12.0 5.4 1 3 5 4.4 5.1 -1 3 5 58.8 6.4 1 5 5 1331.7 113.4 -1 5 5 985.1 44.6 1 7 5 203.3 6.4 -1 7 5 43.4 5.2 1 9 5 196.8 6.2 -1 9 5 220.4 7.5 1 11 5 55.4 12.4 -1 11 5 64.3 5.3 1 13 5 116.9 6.6 -1 13 5 258.3 17.8 2 0 5 48.7 7.3 -2 0 5 22.0 7.6 2 2 5 71.9 8.3 -2 2 5 788.1 36.8 2 4 5 121.5 15.6 -2 4 5 60.0 4.5 2 6 5 229.9 15.9 -2 6 5 9.0 9.2 2 8 5 27.1 4.8 -2 8 5 28.8 5.6 2 10 5 430.4 48.9 -2 10 5 1498.0 55.2 2 12 5 7.1 15.4 -2 12 5 -1.2 5.6 -2 14 5 10.1 5.7 3 1 5 9.4 5.0 -3 1 5 39.4 4.4 3 3 5 797.8 94.4 -3 3 5 1248.5 53.5 3 5 5 4309.6 184.9 -3 5 5 4200.3 216.7 3 7 5 1513.3 89.5 -3 7 5 698.4 23.6 3 9 5 187.5 24.3 -3 9 5 23.5 4.9 3 11 5 24.6 6.0 -3 11 5 17.2 5.6 -3 13 5 499.2 53.1 4 0 5 -12.5 7.2 -4 0 5 5.9 7.0 4 2 5 241.0 19.0 -4 2 5 580.5 8.9 4 4 5 215.2 19.1 -4 4 5 222.9 39.5 4 6 5 6259.9 151.8 -4 6 5 12951.3 639.1 4 8 5 1.7 5.9 -4 8 5 13.0 6.2 -4 10 5 9.5 5.4 -4 12 5 3.6 5.3 -4 14 5 700.3 77.2 5 1 5 60.1 4.6 -5 1 5 42.7 6.8 5 3 5 109.9 11.7 -5 3 5 18.7 5.3 5 5 5 244.1 14.6 -5 5 5 1517.2 41.7 -5 7 5 94.1 5.9 -5 9 5 437.2 34.8 -5 11 5 31.4 5.0 -5 13 5 23.9 15.6 -6 0 5 149.6 9.1 -6 2 5 12.1 9.2 -6 4 5 387.8 9.0 -6 6 5 1640.0 93.1 -6 8 5 70.7 5.7 -6 10 5 160.8 19.1 -6 12 5 65.5 8.8 -7 1 5 172.5 6.7 -7 3 5 1447.1 46.8 -7 5 5 6231.7 309.4 -7 7 5 2084.8 104.3 -7 9 5 331.3 51.7 -7 11 5 21.6 6.2 -8 0 5 7.0 8.1 -8 2 5 14.4 11.0 -8 4 5 528.1 25.5 -8 6 5 1910.1 94.3 -8 8 5 189.4 7.1 -8 10 5 196.0 8.0 -9 1 5 -3.7 5.8 -9 3 5 12.8 6.0 -9 5 5 24.4 5.8 -9 7 5 472.7 10.5 -10 0 5 31.1 7.1 -10 2 5 11.1 10.6 -10 4 5 21.4 6.0 0 0 6 2083.5 21.6 0 2 6 -3.2 9.5 0 4 6 164.6 8.0 0 6 6 12.9 6.3 0 8 6 770.2 13.1 1 1 6 2229.6 140.0 -1 1 6 50.3 5.9 1 3 6 376.4 31.6 -1 3 6 138.6 6.3 1 5 6 18.6 7.4 -1 5 6 63.1 23.1 -1 7 6 23.6 5.9 -1 9 6 87.4 6.2 2 0 6 34.3 6.9 -2 0 6 6183.6 39.0 2 2 6 28.0 5.9 -2 2 6 3.3 5.7 -2 4 6 26.1 11.6 -2 6 6 -0.2 7.7 -2 8 6 26.0 5.8 -3 1 6 4645.2 61.5 -3 3 6 332.0 9.6 -3 5 6 55.1 5.4 -3 7 6 384.2 37.3 -3 9 6 980.7 42.7 -4 0 6 2507.0 25.1 -4 2 6 118.3 6.1 -4 4 6 35.4 5.5 -4 6 6 4.7 9.6 -4 8 6 47.1 5.8 -5 1 6 192.1 55.3 -5 3 6 117.2 5.9 -5 5 6 28.5 5.5 -5 7 6 10.8 8.9 -5 9 6 62.7 7.2 -6 0 6 3689.5 29.7 -6 2 6 29.5 5.2 -6 4 6 45.9 5.6 -6 6 6 24.0 6.0 -7 1 6 1249.9 31.3 -7 3 6 335.4 8.3 -7 5 6 186.9 12.2 -8 0 6 73.8 9.1 -8 2 6 -4.6 6.1 #==END data_Ri1R_523K _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zema M.' 'Dip. Scienze della Terra e Dell'Ambiente, University of Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze, University of Roma Tre, Roma, Italy' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_mineral ; OXO-POTASSIC-FERRO-RICHTERITE ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.57 Fe5 K0.89 Na1.43 O24 Si8' _chemical_formula_weight 978.38 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' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0820 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe3+' 'Fe3+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe2+' 'Fe2+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 9.9684(16) _cell_length_b 18.099(3) _cell_length_c 5.2747(7) _cell_angle_alpha 90 _cell_angle_beta 104.832(10) _cell_angle_gamma 90 _cell_volume 919.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 523(5) _cell_measurement_reflns_used 55 _cell_measurement_theta_min 3 _cell_measurement_theta_max 26 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_density_diffrn 3.532 _exptl_crystal_F_000 956.03 _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.480 _exptl_crystal_size_min 0.320 _exptl_absorpt_coefficient_mu 4.901 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.608 _exptl_absorpt_correction_T_max 0.759 _exptl_absorpt_process_details ; North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351 ; _diffrn_ambient_temperature 523(5) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'PHILIPS PW1100' _diffrn_measurement_method 'omega-2theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 400 _diffrn_standards_decay_% 0 _diffrn_reflns_number 1949 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 2.250 _diffrn_reflns_theta_max 26.608 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 1003 _reflns_number_gt 852 _reflns_threshold_expression 'I > 3\s(I)' _reflns_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of F > 3sigma(F) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_coef 0.0001041(2) _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_number_reflns 852 _refine_ls_number_parameters 118 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0479 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.0590 _refine_ls_wR_factor_gt 0.0568 _refine_ls_restrained_S_all 3.651 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1131(6) 0.0904(3) 0.2249(10) 0.0181(17) Uani 0.23(37) 1 d . . P . . O1B O2- 0.1131(6) 0.0904(3) 0.2249(10) 0.0181(17) Uani 0.77(37) 1 d . . P . . O2A O 0.1189(6) 0.1658(3) 0.7184(11) 0.0194(18) Uani 0.40(36) 1 d . . P . . O2B O2- 0.1189(6) 0.1658(3) 0.7184(11) 0.0194(18) Uani 0.60(36) 1 d . . P . . O3A O 0.1023(8) 0.0000 0.7135(15) 0.0187(24) Uani 0.02(25) 2 d S T P . . O3B O2- 0.1023(8) 0.0000 0.7135(15) 0.0187(24) Uani 0.98(25) 2 d S T P . . O4A O 0.3581(6) 0.2472(3) 0.8061(12) 0.0252(20) Uani 0.20(35) 1 d . . P . . O4B O2- 0.3581(6) 0.2472(3) 0.8061(12) 0.0252(20) Uani 0.80(35) 1 d . . P . . O5A O 0.3452(6) 0.1275(3) 0.0906(11) 0.0218(18) Uani 0.99(38) 1 d . . P . . O5B O2- 0.3452(6) 0.1275(3) 0.0906(11) 0.0218(18) Uani 0.01(38) 1 d . . P . . O6A O 0.3464(6) 0.1193(3) 0.5905(11) 0.0211(18) Uani 0.99(38) 1 d . . P . . O6B O2- 0.3464(6) 0.1193(3) 0.5905(11) 0.0211(18) Uani 0.01(38) 1 d . . P . . O7A O 0.3330(9) 0.0000 0.3129(17) 0.0231(27) Uani 0.35(27) 2 d S T P . . O7B O2- 0.3330(9) 0.0000 0.3129(17) 0.0231(27) Uani 0.65(27) 2 d S T P . . T1A Si 0.2798(2) 0.0851(1) 0.3023(4) 0.0144(6) Uani 0.99(30) 1 d . . P . . T1B Si4+ 0.2798(2) 0.0851(1) 0.3023(4) 0.0144(6) Uani 0.01(30) 1 d . . P . . T2A Si 0.2865(2) 0.1691(1) 0.8038(4) 0.0152(6) Uani 0.99(29) 1 d . . P . . T2B Si4+ 0.2865(2) 0.1691(1) 0.8038(4) 0.0152(6) Uani 0.01(29) 1 d . . P . . M1A Fe3+ 0.0000 0.0802(1) 0.5000 0.0167(5) Uani 0.875 2 d S T P . . M1B Fe2+ 0.0000 0.0802(1) 0.5000 0.0167(5) Uani 0.125 2 d S T P . . M2A Fe3+ 0.0000 0.1826(1) 0.0000 0.0184(5) Uani 0.290 2 d S T P . . M2B Fe2+ 0.0000 0.1826(1) 0.0000 0.0184(5) Uani 0.710 2 d S T P . . M3A Fe3+ 0.0000 0.0000 0.0000 0.0185(7) Uani 0.050 4 d S T P . . M3B Fe2+ 0.0000 0.0000 0.0000 0.0185(7) Uani 0.950 4 d S T P . . M4A Na+ 0.0000 0.2748(2) 0.5000 0.0328(17) Uani 0.716(32) 2 d S T P . . M4B Ca2+ 0.0000 0.2748(2) 0.5000 0.0328(17) Uani 0.284(32) 2 d S T P . . A K+ 0.0000 0.5000 0.0000 0.0255(28) Uani 0.416(5) 4 d S T P . . AM K+ 0.0390(11) 0.5000 0.0774(20) 0.0261(35) Uani 0.236(7) 2 d S T 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1A 0.0191(27) 0.0222(28) 0.0133(26) -0.0015(23) 0.0048(21) 0.0003(22) O1B 0.0191(27) 0.0222(28) 0.0133(26) -0.0015(23) 0.0048(21) 0.0003(22) O2A 0.0205(27) 0.0211(30) 0.0168(28) -0.0015(23) 0.0051(22) 0.0002(22) O2B 0.0205(27) 0.0211(30) 0.0168(28) -0.0015(23) 0.0051(22) 0.0002(22) O3A 0.0207(40) 0.0161(38) 0.0175(40) 0.0000 0.0019(32) 0.0000 O3B 0.0207(40) 0.0161(38) 0.0175(40) 0.0000 0.0019(32) 0.0000 O4A 0.0311(33) 0.0224(30) 0.0218(33) -0.0075(27) 0.0064(26) 0.0003(24) O4B 0.0311(33) 0.0224(30) 0.0218(33) -0.0075(27) 0.0064(26) 0.0003(24) O5A 0.0219(29) 0.0269(32) 0.0170(28) 0.0006(25) 0.0057(23) 0.0073(24) O5B 0.0219(29) 0.0269(32) 0.0170(28) 0.0006(25) 0.0057(23) 0.0073(24) O6A 0.0199(28) 0.0272(32) 0.0157(28) 0.0004(25) 0.0036(22) -0.0058(24) O6B 0.0199(28) 0.0272(32) 0.0157(28) 0.0004(25) 0.0036(22) -0.0058(24) O7A 0.0282(46) 0.0192(41) 0.0239(44) 0.0000 0.0103(37) 0.0000 O7B 0.0282(46) 0.0192(41) 0.0239(44) 0.0000 0.0103(37) 0.0000 T1A 0.0159(10) 0.0163(10) 0.0114(9) -0.0005(8) 0.0042(8) -0.0005(8) T1B 0.0159(10) 0.0163(10) 0.0114(9) -0.0005(8) 0.0042(8) -0.0005(8) T2A 0.0173(9) 0.0166(10) 0.0119(9) -0.0022(8) 0.0044(8) -0.0006(7) T2B 0.0173(9) 0.0166(10) 0.0119(9) -0.0022(8) 0.0044(8) -0.0006(7) M1A 0.0200(8) 0.0171(8) 0.0142(8) 0.0000 0.0068(6) 0.0000 M1B 0.0200(8) 0.0171(8) 0.0142(8) 0.0000 0.0068(6) 0.0000 M2A 0.0191(8) 0.0184(8) 0.0185(8) 0.0000 0.0062(6) 0.0000 M2B 0.0191(8) 0.0184(8) 0.0185(8) 0.0000 0.0062(6) 0.0000 M3A 0.0234(12) 0.0189(12) 0.0134(11) 0.0000 0.0048(9) 0.0000 M3B 0.0234(12) 0.0189(12) 0.0134(11) 0.0000 0.0048(9) 0.0000 M4A 0.0395(28) 0.0290(27) 0.0363(28) 0.0000 0.0217(20) 0.0000 M4B 0.0395(28) 0.0290(27) 0.0363(28) 0.0000 0.0217(20) 0.0000 A 0.0171(40) 0.0388(53) 0.0239(44) 0.0000 0.0113(35) 0.0000 AM 0.0270(58) 0.0300(58) 0.0197(54) 0.0000 0.0030(38) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.609(6) . ? T1A O6A 1.619(6) . ? T1A O5A 1.623(6) . ? T1A O7A 1.625(3) . ? T2A O4A 1.583(6) . ? T2A O2A 1.616(6) . ? T2A O5A 1.656(6) 1_556 ? T2A O6A 1.666(6) . ? M1A O3A 1.956(5) 5_556 ? M1A O3A 1.956(5) . ? M1A O1A 2.061(5) 6_556 ? M1A O1A 2.061(5) . ? M1A O2A 2.106(6) 6_556 ? M1A O2A 2.106(6) . ? M2A O4A 1.981(6) 7_556 ? M2A O4A 1.981(6) 4_454 ? M2A O2A 2.146(6) 6_556 ? M2A O2A 2.146(6) 1_554 ? M2A O1A 2.185(6) 6 ? M2A O1A 2.185(6) . ? M3A O3A 2.027(8) 5_556 ? M3A O3A 2.027(8) 1_554 ? M3A O1A 2.161(6) . ? M3A O1A 2.161(6) 5 ? M3A O1A 2.161(6) 2 ? M3A O1A 2.161(6) 6 ? M4A O2A 2.434(7) . ? M4A O2A 2.434(7) 6_556 ? M4A O4A 2.436(6) 7_556 ? M4A O4A 2.436(6) 4_455 ? M4A O6A 2.572(7) 7_556 ? M4A O6A 2.572(7) 4_455 ? M4A O5A 2.910(7) 7_556 ? M4A O5A 2.910(7) 4_455 ? A O7A 2.627(8) 3_455 ? A O7A 2.627(8) 7 ? A O5A 2.883(6) 8 ? A O5A 2.883(6) 4_455 ? A O5A 2.883(6) 3_455 ? A O5A 2.883(6) 7 ? A O6A 3.159(6) 8_556 ? A O6A 3.159(6) 4_454 ? A O6A 3.159(6) 3_454 ? A O6A 3.159(6) 7_556 ? AM O7A 2.658(8) 3_455 ? AM O7A 2.685(8) 7 ? AM O5A 2.823(6) 8 ? AM O5A 2.823(6) 7 ? AM O6A 2.831(6) 8_556 ? AM O6A 2.831(6) 7_556 ? AM O5A 3.022(6) 4_455 ? AM O5A 3.022(6) 3_455 ? AM O7A 3.142(8) 7_556 ? 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 O1A T1A O6A 111.4(3) . . ? O1A T1A O5A 111.6(3) . . ? O6A T1A O5A 108.9(3) . . ? O1A T1A O7A 111.9(4) . . ? O6A T1A O7A 106.2(4) . . ? O5A T1A O7A 106.7(4) . . ? O4A T2A O2A 117.8(3) . . ? O4A T2A O5A 110.2(3) . 1_556 ? O2A T2A O5A 109.7(3) . 1_556 ? O4A T2A O6A 104.4(3) . . ? O2A T2A O6A 108.4(3) . . ? O5A T2A O6A 105.5(3) 1_556 . ? O3A M1A O3A 84.2(3) 5_556 . ? O3A M1A O1A 100.0(3) 5_556 6_556 ? O3A M1A O1A 87.7(3) . 6_556 ? O3A M1A O1A 87.7(3) 5_556 . ? O3A M1A O1A 100.0(3) . . ? O1A M1A O1A 169.7(3) 6_556 . ? O3A M1A O2A 95.4(2) 5_556 6_556 ? O3A M1A O2A 176.7(3) . 6_556 ? O1A M1A O2A 89.2(2) 6_556 6_556 ? O1A M1A O2A 83.2(2) . 6_556 ? O3A M1A O2A 176.7(3) 5_556 . ? O3A M1A O2A 95.4(2) . . ? O1A M1A O2A 83.2(2) 6_556 . ? O1A M1A O2A 89.2(2) . . ? O2A M1A O2A 85.2(3) 6_556 . ? O4A M2A O4A 100.1(3) 7_556 4_454 ? O4A M2A O2A 100.4(2) 7_556 6_556 ? O4A M2A O2A 90.0(2) 4_454 6_556 ? O4A M2A O2A 90.0(2) 7_556 1_554 ? O4A M2A O2A 100.4(2) 4_454 1_554 ? O2A M2A O2A 163.8(3) 6_556 1_554 ? O4A M2A O1A 166.2(2) 7_556 6 ? O4A M2A O1A 90.5(2) 4_454 6 ? O2A M2A O1A 88.2(2) 6_556 6 ? O2A M2A O1A 79.4(2) 1_554 6 ? O4A M2A O1A 90.5(2) 7_556 . ? O4A M2A O1A 166.2(2) 4_454 . ? O2A M2A O1A 79.4(2) 6_556 . ? O2A M2A O1A 88.2(2) 1_554 . ? O1A M2A O1A 80.5(3) 6 . ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 83.2(2) 5_556 . ? O3A M3A O1A 96.8(2) 1_554 . ? O3A M3A O1A 96.8(2) 5_556 5 ? O3A M3A O1A 83.2(2) 1_554 5 ? O1A M3A O1A 180.0 . 5 ? O3A M3A O1A 83.2(2) 5_556 2 ? O3A M3A O1A 96.8(2) 1_554 2 ? O1A M3A O1A 98.4(3) . 2 ? O1A M3A O1A 81.6(3) 5 2 ? O3A M3A O1A 96.8(2) 5_556 6 ? O3A M3A O1A 83.2(2) 1_554 6 ? O1A M3A O1A 81.6(3) . 6 ? O1A M3A O1A 98.4(3) 5 6 ? O1A M3A O1A 180.0 2 6 ? O2A M4A O2A 71.7(3) . 6_556 ? O2A M4A O4A 83.5(2) . 7_556 ? O2A M4A O4A 81.3(2) 6_556 7_556 ? O2A M4A O4A 81.3(2) . 4_455 ? O2A M4A O4A 83.5(2) 6_556 4_455 ? O4A M4A O4A 161.2(3) 7_556 4_455 ? O2A M4A O6A 116.8(2) . 7_556 ? O2A M4A O6A 139.2(2) 6_556 7_556 ? O4A M4A O6A 61.6(2) 7_556 7_556 ? O4A M4A O6A 136.0(2) 4_455 7_556 ? O2A M4A O6A 139.2(2) . 4_455 ? O2A M4A O6A 116.8(2) 6_556 4_455 ? O4A M4A O6A 136.0(2) 7_556 4_455 ? O4A M4A O6A 61.6(2) 4_455 4_455 ? O6A M4A O6A 83.7(3) 7_556 4_455 ? O2A M4A O5A 92.3(2) . 7_556 ? O2A M4A O5A 161.0(2) 6_556 7_556 ? O4A M4A O5A 107.7(2) 7_556 7_556 ? O4A M4A O5A 84.0(2) 4_455 7_556 ? O6A M4A O5A 57.1(2) 7_556 7_556 ? O6A M4A O5A 68.7(2) 4_455 7_556 ? O2A M4A O5A 161.0(2) . 4_455 ? O2A M4A O5A 92.3(2) 6_556 4_455 ? O4A M4A O5A 84.0(2) 7_556 4_455 ? O4A M4A O5A 107.7(2) 4_455 4_455 ? O6A M4A O5A 68.7(2) 7_556 4_455 ? O6A M4A O5A 57.1(2) 4_455 4_455 ? O5A M4A O5A 105.2(3) 7_556 4_455 ? O7A A O7A 180.0 3_455 7 ? O7A A O5A 123.8(2) 3_455 8 ? O7A A O5A 56.2(2) 7 8 ? O7A A O5A 56.2(2) 3_455 4_455 ? O7A A O5A 123.8(2) 7 4_455 ? O5A A O5A 180.0 8 4_455 ? O7A A O5A 56.2(2) 3_455 3_455 ? O7A A O5A 123.8(2) 7 3_455 ? O5A A O5A 73.7(2) 8 3_455 ? O5A A O5A 106.3(2) 4_455 3_455 ? O7A A O5A 123.8(2) 3_455 7 ? O7A A O5A 56.2(2) 7 7 ? O5A A O5A 106.3(2) 8 7 ? O5A A O5A 73.7(2) 4_455 7 ? O5A A O5A 180.0 3_455 7 ? O7A A O6A 81.1(2) 3_455 8_556 ? O7A A O6A 98.9(2) 7 8_556 ? O5A A O6A 51.7(2) 8 8_556 ? O5A A O6A 128.3(2) 4_455 8_556 ? O5A A O6A 61.7(2) 3_455 8_556 ? O5A A O6A 118.3(2) 7 8_556 ? O7A A O6A 98.9(2) 3_455 4_454 ? O7A A O6A 81.1(2) 7 4_454 ? O5A A O6A 128.3(2) 8 4_454 ? O5A A O6A 51.7(2) 4_455 4_454 ? O5A A O6A 118.3(2) 3_455 4_454 ? O5A A O6A 61.7(2) 7 4_454 ? O6A A O6A 180.0 8_556 4_454 ? O7A A O6A 98.9(2) 3_455 3_454 ? O7A A O6A 81.1(2) 7 3_454 ? O5A A O6A 61.7(2) 8 3_454 ? O5A A O6A 118.3(2) 4_455 3_454 ? O5A A O6A 51.7(2) 3_455 3_454 ? O5A A O6A 128.3(2) 7 3_454 ? O6A A O6A 93.7(2) 8_556 3_454 ? O6A A O6A 86.3(2) 4_454 3_454 ? O7A A O6A 81.1(2) 3_455 7_556 ? O7A A O6A 98.9(2) 7 7_556 ? O5A A O6A 118.3(2) 8 7_556 ? O5A A O6A 61.7(2) 4_455 7_556 ? O5A A O6A 128.3(2) 3_455 7_556 ? O5A A O6A 51.7(2) 7 7_556 ? O6A A O6A 86.3(2) 8_556 7_556 ? O6A A O6A 93.7(2) 4_454 7_556 ? O6A A O6A 180.0 3_454 7_556 ? O7A AM O7A 159.0(2) 3_455 7 ? O7A AM O5A 125.0(2) 3_455 8 ? O7A AM O5A 56.4(2) 7 8 ? O7A AM O5A 125.0(2) 3_455 7 ? O7A AM O5A 56.4(2) 7 7 ? O5A AM O5A 109.7(2) 8 7 ? O7A AM O6A 87.0(2) 3_455 8_556 ? O7A AM O6A 106.2(2) 7 8_556 ? O5A AM O6A 55.8(2) 8 8_556 ? O5A AM O6A 133.3(2) 7 8_556 ? O7A AM O6A 87.0(2) 3_455 7_556 ? O7A AM O6A 106.2(2) 7 7_556 ? O5A AM O6A 133.3(2) 8 7_556 ? O5A AM O6A 55.8(2) 7 7_556 ? O6A AM O6A 99.5(2) 8_556 7_556 ? O7A AM O5A 54.1(2) 3_455 4_455 ? O7A AM O5A 116.7(2) 7 4_455 ? O5A AM O5A 161.2(2) 8 4_455 ? O5A AM O5A 72.4(2) 7 4_455 ? O6A AM O5A 136.7(2) 8_556 4_455 ? O6A AM O5A 64.0(2) 7_556 4_455 ? O7A AM O5A 54.1(2) 3_455 3_455 ? O7A AM O5A 116.7(2) 7 3_455 ? O5A AM O5A 72.4(2) 8 3_455 ? O5A AM O5A 161.2(2) 7 3_455 ? O6A AM O5A 64.0(2) 8_556 3_455 ? O6A AM O5A 136.7(2) 7_556 3_455 ? O5A AM O5A 99.6(2) 4_455 3_455 ? O7A AM O7A 71.4(2) 3_455 7_556 ? O7A AM O7A 129.6(2) 7 7_556 ? O5A AM O7A 103.3(2) 8 7_556 ? O5A AM O7A 103.3(2) 7 7_556 ? O6A AM O7A 51.2(2) 8_556 7_556 ? O6A AM O7A 51.2(2) 7_556 7_556 ? O5A AM O7A 94.1(2) 4_455 7_556 ? O5A AM O7A 94.1(2) 3_455 7_556 ? T1A O5A T2A 137.1(2) . 1_554 ? T1A O6A T2A 135.2(2) . . ? T1A O7A T1A 142.7(2) 2 . ? O5A O6A O5A 173.6(2) . 1_556 ? O6A O7A O6A 112.8(2) 2 . ? _refine_diff_density_max 1.15 _refine_diff_density_min -0.53 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 2 0 94.5 1.6 0 4 0 3382.0 11.1 0 6 0 302.5 5.5 0 8 0 80.1 3.7 0 10 0 6511.9 24.2 0 12 0 26688.5 210.8 0 14 0 35.3 6.3 0 16 0 518.0 11.1 0 18 0 13.8 7.4 0 20 0 1495.0 18.7 0 22 0 2104.4 23.2 1 1 0 5453.9 240.1 1 3 0 100.4 1.8 1 5 0 206.8 18.1 1 7 0 1493.0 35.3 1 9 0 3822.1 50.8 1 11 0 12314.6 53.1 1 13 0 335.7 6.0 1 15 0 180.1 5.7 1 17 0 22.7 5.3 1 19 0 567.0 8.7 1 21 0 188.1 6.5 2 0 0 2470.7 8.9 2 2 0 268.8 12.9 2 4 0 6805.1 215.8 2 6 0 444.7 4.3 2 8 0 293.9 8.5 2 10 0 2689.2 13.1 2 12 0 120.5 9.9 2 14 0 1016.2 24.7 2 16 0 1541.8 12.8 2 18 0 6.1 8.0 2 20 0 -4.8 8.9 2 22 0 756.8 10.9 3 1 0 19017.0 1982.2 3 3 0 4284.9 639.1 3 5 0 806.8 39.1 3 7 0 59.0 2.8 3 9 0 233.7 9.3 3 11 0 7252.3 280.4 3 13 0 46.4 4.3 3 15 0 464.5 7.6 3 17 0 466.3 8.0 3 19 0 1905.3 50.2 3 21 0 14.1 9.4 4 0 0 5435.3 18.7 4 2 0 244.9 4.3 4 4 0 453.6 17.0 4 6 0 135.6 3.5 4 8 0 8825.3 389.7 4 10 0 2858.9 126.4 4 12 0 5303.6 231.9 4 14 0 519.4 27.0 4 16 0 7.4 6.5 4 18 0 84.9 7.4 4 20 0 1181.9 46.0 5 1 0 947.4 13.0 5 3 0 793.3 30.4 5 5 0 103.6 3.8 5 7 0 385.6 32.3 5 9 0 97.0 64.8 5 11 0 60.2 5.9 5 13 0 1056.4 55.8 5 15 0 2165.3 120.0 5 17 0 54.4 5.4 5 19 0 817.9 31.3 6 0 0 13135.6 141.5 6 2 0 51.2 3.2 6 4 0 160.4 4.3 6 6 0 103.9 9.5 6 8 0 281.2 6.0 6 10 0 707.9 20.8 6 12 0 187.6 15.7 6 14 0 89.8 5.3 6 16 0 2058.4 177.4 6 18 0 5.7 8.0 7 1 0 5948.5 116.0 7 3 0 1570.4 37.6 7 5 0 23.7 4.2 7 7 0 1428.9 109.1 7 9 0 4615.7 333.5 7 11 0 11602.0 703.9 7 13 0 1731.0 94.0 7 15 0 363.2 22.7 7 17 0 110.5 6.1 8 0 0 10459.4 39.3 8 2 0 7.9 5.3 8 4 0 10.6 5.2 8 6 0 82.1 10.6 8 8 0 365.1 7.2 8 10 0 903.9 44.6 8 12 0 2211.0 116.1 8 14 0 16.4 5.2 8 16 0 152.6 17.0 9 1 0 1265.0 17.1 9 3 0 17.5 4.6 9 5 0 75.8 21.2 9 7 0 282.3 24.7 9 9 0 206.7 6.5 9 11 0 640.9 41.0 9 13 0 85.5 14.6 9 15 0 1100.2 65.4 10 0 0 5049.2 32.6 10 2 0 26.3 5.3 10 4 0 3.7 13.0 10 6 0 302.4 22.4 10 8 0 2213.2 123.4 10 10 0 768.9 29.0 10 12 0 3420.1 208.8 11 1 0 2868.0 110.4 11 3 0 340.6 13.6 11 5 0 45.0 7.3 11 7 0 258.1 16.3 11 9 0 126.5 10.3 12 0 0 192.0 9.8 12 2 0 70.1 5.7 0 0 1 460.4 4.0 0 2 1 1335.7 22.2 0 4 1 1657.1 135.4 0 6 1 21781.4 1745.5 0 8 1 176.3 3.8 0 10 1 53.4 7.2 0 12 1 53.2 4.0 0 14 1 2106.4 81.7 0 16 1 3252.4 121.2 0 18 1 707.0 19.1 0 20 1 486.4 24.2 0 22 1 312.9 7.7 1 1 1 1324.6 70.7 -1 1 1 521.9 6.4 1 3 1 11426.6 496.0 -1 3 1 601.5 16.8 1 5 1 31986.5 1933.4 -1 5 1 68.3 2.4 1 7 1 6098.3 28.5 -1 7 1 2196.0 14.3 1 9 1 1305.0 8.6 -1 9 1 5634.1 132.1 1 11 1 70.2 3.8 -1 11 1 587.4 13.7 1 13 1 2396.3 13.2 -1 13 1 442.3 13.9 1 15 1 1511.6 18.7 -1 15 1 384.9 26.2 1 17 1 8292.0 100.8 -1 17 1 84.7 8.8 1 19 1 963.7 20.2 -1 19 1 342.1 7.1 1 21 1 50.4 5.2 -1 21 1 2652.8 116.0 2 0 1 89.6 3.9 -2 0 1 730.2 6.0 2 2 1 4348.6 10.9 -2 2 1 517.7 74.0 2 4 1 1070.6 35.0 -2 4 1 1106.1 55.3 2 6 1 23821.5 161.5 -2 6 1 1431.5 37.8 2 8 1 79.4 3.1 -2 8 1 292.4 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4 305.1 30.7 -1 3 4 3002.2 136.3 1 5 4 211.8 30.9 -1 5 4 403.1 25.0 1 7 4 -7.3 5.2 -1 7 4 34.7 4.6 1 9 4 -3.8 5.3 -1 9 4 423.7 20.4 1 11 4 1009.8 60.8 -1 11 4 7788.6 580.5 1 13 4 13.2 6.3 -1 13 4 752.0 50.8 1 15 4 829.7 52.3 -1 15 4 15.4 5.6 1 17 4 23.4 8.0 -1 17 4 147.8 26.7 2 0 4 19206.4 51.2 -2 0 4 43.3 6.2 2 2 4 19.3 4.8 -2 2 4 159.0 10.2 2 4 4 86.9 8.1 -2 4 4 981.0 66.9 2 6 4 36.0 17.4 -2 6 4 32.3 4.3 2 8 4 0.5 5.2 -2 8 4 751.7 25.4 2 10 4 872.0 59.5 -2 10 4 950.1 70.1 2 12 4 2575.3 184.7 -2 12 4 19.8 6.0 2 14 4 16.6 5.8 -2 14 4 514.7 36.1 2 16 4 650.6 24.0 -2 16 4 300.5 18.9 -2 18 4 42.2 5.9 3 1 4 4693.1 86.6 -3 1 4 212.1 6.0 3 3 4 289.8 34.8 -3 3 4 770.5 47.3 3 5 4 126.9 5.1 -3 5 4 349.4 11.8 3 7 4 534.7 38.8 -3 7 4 186.3 7.6 3 9 4 1392.2 63.6 -3 9 4 79.8 12.4 3 11 4 7841.7 432.1 -3 11 4 288.2 22.2 3 13 4 1549.2 108.7 -3 13 4 224.8 18.7 3 15 4 60.7 12.8 -3 15 4 1142.4 129.6 -3 17 4 39.3 17.0 4 0 4 172.3 7.4 -4 0 4 27171.3 236.3 4 2 4 41.7 4.4 -4 2 4 20.0 5.1 4 4 4 242.3 11.1 -4 4 4 519.1 29.0 4 6 4 7.1 7.0 -4 6 4 30.7 5.1 4 8 4 114.6 5.9 -4 8 4 381.2 28.2 4 10 4 476.8 8.6 -4 10 4 1174.2 98.7 4 12 4 18.0 6.7 -4 12 4 3114.8 325.9 4 14 4 172.8 21.8 -4 14 4 54.1 6.4 -4 16 4 483.5 29.2 5 1 4 138.9 5.2 -5 1 4 1066.6 9.9 5 3 4 92.8 4.9 -5 3 4 170.8 13.5 5 5 4 107.3 8.3 -5 5 4 2.9 5.4 5 7 4 104.4 5.4 -5 7 4 982.0 80.8 5 9 4 234.1 6.9 -5 9 4 1751.0 163.5 5 11 4 20.5 6.2 -5 11 4 3601.2 391.1 -5 13 4 134.7 19.3 -5 15 4 26.4 11.6 -5 17 4 65.8 5.9 6 0 4 2598.4 23.9 -6 0 4 1562.8 17.0 6 2 4 11.2 6.9 -6 2 4 6.9 5.5 6 4 4 7.2 12.0 -6 4 4 2548.2 155.1 6 6 4 55.5 5.4 -6 6 4 -1.6 5.3 6 8 4 2285.1 16.9 -6 8 4 100.4 12.8 6 10 4 320.8 8.3 -6 10 4 370.2 26.8 -6 12 4 58.8 5.4 -6 14 4 190.8 30.5 -6 16 4 1163.5 158.3 7 1 4 1087.3 34.7 -7 1 4 4972.4 45.2 7 3 4 148.4 7.3 -7 3 4 1127.6 44.6 7 5 4 30.0 5.2 -7 5 4 57.2 7.5 7 7 4 221.0 7.9 -7 7 4 47.0 5.0 -7 9 4 221.8 23.8 -7 11 4 2921.7 210.8 -7 13 4 35.6 5.1 -7 15 4 97.4 6.7 -8 0 4 14266.4 50.8 -8 2 4 129.9 5.4 -8 4 4 149.0 6.1 -8 6 4 67.0 5.2 -8 8 4 3114.4 116.5 -8 10 4 1544.3 93.9 -8 12 4 7537.1 653.7 -8 14 4 101.7 17.0 -9 1 4 624.0 9.5 -9 3 4 27.6 6.3 -9 5 4 20.9 5.8 -9 7 4 129.8 5.6 -9 9 4 12.4 5.5 -9 11 4 1015.6 86.3 -10 0 4 1532.5 19.4 -10 2 4 158.3 6.3 -10 4 4 196.6 11.9 -10 6 4 189.1 13.9 -10 8 4 145.5 6.1 -10 10 4 710.7 34.1 -11 1 4 709.4 18.7 -11 3 4 227.9 7.0 -11 5 4 12.9 6.0 0 0 5 14.3 6.7 0 2 5 1838.0 114.5 0 4 5 383.1 207.8 0 6 5 5367.7 124.9 0 8 5 19.1 18.4 0 10 5 96.7 10.7 0 12 5 -2.1 9.2 0 14 5 2628.6 200.7 1 1 5 9.1 4.7 -1 1 5 -3.4 5.3 1 3 5 2.6 5.1 -1 3 5 80.9 13.1 1 5 5 1509.9 139.7 -1 5 5 1105.6 61.7 1 7 5 205.7 10.9 -1 7 5 43.8 7.2 1 9 5 224.4 10.0 -1 9 5 248.2 14.6 1 11 5 57.7 10.7 -1 11 5 52.6 7.4 1 13 5 138.7 14.1 -1 13 5 288.6 44.3 2 0 5 25.4 6.2 -2 0 5 12.2 7.8 2 2 5 83.8 6.6 -2 2 5 866.5 53.9 2 4 5 107.6 14.3 -2 4 5 51.8 4.8 2 6 5 314.2 52.5 -2 6 5 9.2 5.1 2 8 5 27.5 4.5 -2 8 5 48.3 10.6 2 10 5 473.1 45.5 -2 10 5 1748.4 77.3 2 12 5 3.4 5.7 -2 12 5 -8.5 5.7 -2 14 5 7.4 5.9 3 1 5 9.8 4.5 -3 1 5 41.5 4.5 3 3 5 892.9 120.4 -3 3 5 1395.2 79.7 3 5 5 4884.6 303.7 -3 5 5 4439.2 340.2 3 7 5 1668.6 94.6 -3 7 5 727.1 18.7 3 9 5 199.9 11.7 -3 9 5 39.6 5.5 3 11 5 22.5 5.8 -3 11 5 20.3 5.5 -3 13 5 562.2 59.5 4 0 5 -1.3 7.1 -4 0 5 -1.3 7.1 4 2 5 237.8 9.0 -4 2 5 523.8 12.2 4 4 5 219.1 28.9 -4 4 5 221.9 10.0 4 6 5 7166.8 215.3 -4 6 5 14272.8 850.9 4 8 5 -4.0 5.9 -4 8 5 2.3 12.8 -4 10 5 5.6 10.0 -4 12 5 4.1 11.1 -4 14 5 742.8 73.3 5 1 5 82.1 5.3 -5 1 5 49.2 5.3 5 3 5 105.3 15.4 -5 3 5 22.1 16.7 5 5 5 320.5 19.6 -5 5 5 1651.5 110.7 -5 7 5 87.3 11.1 -5 9 5 493.4 41.9 -5 11 5 30.6 9.8 -5 13 5 21.5 6.0 -6 0 5 191.1 9.1 -6 2 5 8.0 5.4 -6 4 5 417.0 14.7 -6 6 5 1925.0 85.0 -6 8 5 62.4 10.4 -6 10 5 183.9 6.8 -6 12 5 93.3 10.5 -7 1 5 187.1 9.3 -7 3 5 1618.8 41.5 -7 5 5 7059.4 467.2 -7 7 5 2251.7 134.0 -7 9 5 385.3 28.7 -7 11 5 22.4 6.2 -8 0 5 1.9 8.0 -8 2 5 16.5 5.7 -8 4 5 598.3 35.0 -8 6 5 2107.4 109.7 -8 8 5 222.1 6.9 -8 10 5 221.0 20.1 -9 1 5 -8.2 5.7 -9 3 5 8.9 7.6 -9 5 5 28.2 5.7 -9 7 5 544.4 27.5 -10 0 5 38.5 8.6 -10 2 5 0.1 6.8 -10 4 5 4.0 6.0 0 0 6 2449.6 23.3 0 2 6 -13.9 5.6 0 4 6 212.9 7.0 0 6 6 12.9 5.8 0 8 6 886.8 14.8 1 1 6 2524.4 179.9 -1 1 6 64.9 5.7 1 3 6 412.0 27.9 -1 3 6 146.4 11.6 1 5 6 25.1 5.0 -1 5 6 74.1 5.8 -1 7 6 23.3 6.1 -1 9 6 68.4 9.0 2 0 6 48.7 7.4 -2 0 6 7445.7 43.1 2 2 6 31.2 11.4 -2 2 6 -8.6 5.7 -2 4 6 11.8 13.5 -2 6 6 4.2 11.9 -2 8 6 22.1 5.2 -3 1 6 5206.9 66.5 -3 3 6 361.9 24.9 -3 5 6 72.8 5.2 -3 7 6 414.9 17.9 -3 9 6 1163.7 75.5 -4 0 6 3041.7 27.1 -4 2 6 145.0 6.4 -4 4 6 26.1 7.8 -4 6 6 4.5 5.4 -4 8 6 58.7 11.8 -5 1 6 217.2 36.3 -5 3 6 106.1 6.8 -5 5 6 28.0 5.4 -5 7 6 4.6 10.6 -5 9 6 76.8 8.2 -6 0 6 4256.0 32.0 -6 2 6 38.8 5.3 -6 4 6 52.0 5.4 -6 6 6 49.6 5.9 -7 1 6 1388.7 17.1 -7 3 6 394.5 19.2 -7 5 6 222.6 9.0 -8 0 6 106.9 8.8 -8 2 6 5.9 5.9 #==END data_Ri1R_298K _publ_contact_author ; Roberta Oberti ; _publ_contact_author_email ; oberti@crystal.unipv.it ; loop_ _publ_author_name _publ_author_address 'Oberti R.' 'CNR-IGG, U.O.S. Pavia, Pavia, Italy' 'Boiocchi M.' 'Centro Grandi Strumenti, University of Pavia, Pavia, Italy' 'Zema M.' 'Dip. Scienze della Terra e Dell'Ambiente, University of Pavia, Pavia, Italy' 'Della Ventura G.' 'Dip. Scienze, University of Roma Tre, Roma, Italy' _publ_section_title ; ? ; _audit_creation_method 'manually entered' _chemical_name_systematic ? _chemical_name_mineral ; OXO-POTASSIC-FERRO-RICHTERITE ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.61 Fe5 K0.88 Na1.39 O24 Si8' _chemical_formula_weight 978.78 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' 'O2-' 'O2-' 0.0080 0.0060 'Hovesteydt, 1982' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si4+' 'Si4+' 0.0820 0.0710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe3+' 'Fe3+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe2+' 'Fe2+' 0.3460 0.8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na+' 'Na+' 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca2+' 'Ca2+' 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K+' 'K+' 0.1790 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' _symmetry_Int_Tables_number 12 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 9.9409(3) _cell_length_b 18.0612(6) _cell_length_c 5.2728(2) _cell_angle_alpha 90 _cell_angle_beta 104.8040(10) _cell_angle_gamma 90 _cell_volume 915.28(5) _cell_formula_units_Z 2 _cell_measurement_temperature 298(5) _cell_measurement_reflns_used 60 _cell_measurement_theta_min 3 _cell_measurement_theta_max 39 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_density_diffrn 3.552 _exptl_crystal_F_000 956.36 _exptl_crystal_size_max 0.750 _exptl_crystal_size_mid 0.480 _exptl_crystal_size_min 0.320 _exptl_absorpt_coefficient_mu 4.934 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.62 _exptl_absorpt_correction_T_max 0.78 _exptl_absorpt_process_details 'Sadabs (Sheldrick, 1996)' _diffrn_ambient_temperature 298(5) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker-Axs Smart-Apex CCD' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 8.333 _diffrn_standards_decay_% 0 _diffrn_reflns_number 3866 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.255 _diffrn_reflns_theta_max 30.006 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 1379 _reflns_number_gt 1322 _reflns_threshold_expression 'I > 3\s(I)' _reflns_special_details ; Refinement of F against reflections with F > 3sigma(F). The threshold expression (_gt) of F > 3sigma(F) corresponds to the cutoff used to discriminate between observed and unobserved reflections for refinement. The use of unitary weigth produces unusual values for the calculated weighted wR-factor (similar to R). ; _computing_data_collection 'local program' _computing_cell_refinement 'LAT routine of PW1100 diffractometer' _computing_data_reduction 'local program' _computing_structure_refinement 'ORFLS (Busing et al., 1962), modified' _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme unit _refine_ls_extinction_method 'secondary isotropic' _refine_ls_extinction_coef 0.0001041(2) _refine_ls_extinction_expression 'Zachariasen, 1967' _refine_ls_number_reflns 1322 _refine_ls_number_parameters 118 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0372 _refine_ls_R_factor_gt 0.0360 _refine_ls_wR_factor_ref 0.0395 _refine_ls_wR_factor_gt 0.0392 _refine_ls_restrained_S_all 2.240 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.1133(3) 0.0908(1) 0.2266(5) 0.0130(7) Uani 0.08(21) 1 d . . P . . O1B O2- 0.1133(3) 0.0908(1) 0.2266(5) 0.0130(7) Uani 0.92(21) 1 d . . P . . O2A O 0.1187(3) 0.1659(1) 0.7197(5) 0.0143(7) Uani 0.27(21) 1 d . . P . . O2B O2- 0.1187(3) 0.1659(1) 0.7197(5) 0.0143(7) Uani 0.73(21) 1 d . . P . . O3A O 0.1024(4) 0.0000 0.7136(7) 0.0143(10) Uani 0.01(14) 2 d S T P . . O3B O2- 0.1024(4) 0.0000 0.7136(7) 0.0143(10) Uani 0.99(14) 2 d S T P . . O4A O 0.3583(3) 0.2478(2) 0.8040(5) 0.0183(8) Uani 0.35(20) 1 d . . P . . O4B O2- 0.3583(3) 0.2478(2) 0.8040(5) 0.0183(8) Uani 0.65(20) 1 d . . P . . O5A O 0.3461(3) 0.1277(2) 0.0909(5) 0.0161(7) Uani 0.74(22) 1 d . . P . . O5B O2- 0.3461(3) 0.1277(2) 0.0909(5) 0.0161(7) Uani 0.26(22) 1 d . . P . . O6A O 0.3473(3) 0.1192(2) 0.5918(5) 0.0158(7) Uani 0.79(22) 1 d . . P . . O6B O2- 0.3473(3) 0.1192(2) 0.5918(5) 0.0158(7) Uani 0.21(22) 1 d . . P . . O7A O 0.3330(4) 0.0000 0.3104(8) 0.0170(10) Uani 0.50(16) 2 d S T P . . O7B O2- 0.3330(4) 0.0000 0.3104(8) 0.0170(10) Uani 0.50(16) 2 d S T P . . T1A Si 0.2802(1) 0.0853(1) 0.3025(2) 0.0110(2) Uani 0.83(17) 1 d . . P . . T1B Si4+ 0.2802(1) 0.0853(1) 0.3025(2) 0.0110(2) Uani 0.17(17) 1 d . . P . . T2A Si 0.2867(1) 0.1693(1) 0.8037(2) 0.0116(2) Uani 0.88(16) 1 d . . P . . T2B Si4+ 0.2867(1) 0.1693(1) 0.8037(2) 0.0116(2) Uani 0.12(16) 1 d . . P . . M1A Fe3+ 0.0000 0.0801(1) 0.5000 0.0124(2) Uani 0.875 2 d S T P . . M1B Fe2+ 0.0000 0.0801(1) 0.5000 0.0124(2) Uani 0.125 2 d S T P . . M2A Fe3+ 0.0000 0.1821(1) 0.0000 0.0137(2) Uani 0.290 2 d S T P . . M2B Fe2+ 0.0000 0.1821(1) 0.0000 0.0137(2) Uani 0.710 2 d S T P . . M3A Fe3+ 0.0000 0.0000 0.0000 0.0138(3) Uani 0.050 4 d S T P . . M3B Fe2+ 0.0000 0.0000 0.0000 0.0138(3) Uani 0.950 4 d S T P . . M4A Na+ 0.0000 0.2743(1) 0.5000 0.0227(6) Uani 0.695(17) 2 d S T P . . M4B Ca2+ 0.0000 0.2743(1) 0.5000 0.0227(6) Uani 0.305(17) 2 d S T P . . A K+ 0.0000 0.5000 0.0000 0.0282(10) Uani 0.564(3) 4 d S T P . . AM K+ 0.0402(7) 0.5000 0.0766(14) 0.0190(19) Uani 0.158(4) 2 d S T 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1A 0.0123(10) 0.0150(12) 0.0124(10) -0.0015(9) 0.0044(9) -0.0005(9) O1B 0.0123(10) 0.0150(12) 0.0124(10) -0.0015(9) 0.0044(9) -0.0005(9) O2A 0.0132(11) 0.0147(12) 0.0145(11) -0.0001(9) 0.0025(9) -0.0004(9) O2B 0.0132(11) 0.0147(12) 0.0145(11) -0.0001(9) 0.0025(9) -0.0004(9) O3A 0.0164(16) 0.0119(15) 0.0145(16) 0.0000 0.0039(13) 0.0000 O3B 0.0164(16) 0.0119(15) 0.0145(16) 0.0000 0.0039(13) 0.0000 O4A 0.0240(13) 0.0140(12) 0.0169(12) -0.0046(10) 0.0055(10) 0.0006(9) O4B 0.0240(13) 0.0140(12) 0.0169(12) -0.0046(10) 0.0055(10) 0.0006(9) O5A 0.0146(11) 0.0203(12) 0.0141(11) 0.0002(10) 0.0050(9) 0.0047(9) O5B 0.0146(11) 0.0203(12) 0.0141(11) 0.0002(10) 0.0050(9) 0.0047(9) O6A 0.0149(11) 0.0193(12) 0.0131(11) -0.0001(10) 0.0035(9) -0.0034(9) O6B 0.0149(11) 0.0193(12) 0.0131(11) -0.0001(10) 0.0035(9) -0.0034(9) O7A 0.0183(17) 0.0116(15) 0.0212(18) 0.0000 0.0055(14) 0.0000 O7B 0.0183(17) 0.0116(15) 0.0212(18) 0.0000 0.0055(14) 0.0000 T1A 0.0118(4) 0.0111(3) 0.0105(4) -0.0004(3) 0.0037(3) -0.0003(3) T1B 0.0118(4) 0.0111(3) 0.0105(4) -0.0004(3) 0.0037(3) -0.0003(3) T2A 0.0123(4) 0.0121(3) 0.0108(4) -0.0014(4) 0.0038(3) -0.0003(3) T2B 0.0123(4) 0.0121(3) 0.0108(4) -0.0014(4) 0.0038(3) -0.0003(3) M1A 0.0137(4) 0.0126(3) 0.0121(3) 0.0000 0.0052(2) 0.0000 M1B 0.0137(4) 0.0126(3) 0.0121(3) 0.0000 0.0052(2) 0.0000 M2A 0.0133(4) 0.0134(3) 0.0153(4) 0.0000 0.0050(2) 0.0000 M2B 0.0133(4) 0.0134(3) 0.0153(4) 0.0000 0.0050(2) 0.0000 M3A 0.0162(5) 0.0136(5) 0.0118(5) 0.0000 0.0041(4) 0.0000 M3B 0.0162(5) 0.0136(5) 0.0118(5) 0.0000 0.0041(4) 0.0000 M4A 0.0258(11) 0.0205(10) 0.0262(11) 0.0000 0.0146(7) 0.0000 M4B 0.0258(11) 0.0205(10) 0.0262(11) 0.0000 0.0146(7) 0.0000 A 0.0280(15) 0.0205(13) 0.0461(19) 0.0000 0.0281(15) 0.0000 AM 0.0132(27) 0.0246(35) 0.0173(28) 0.0000 0.0003(21) 0.0000 _geom_special_details ; Geometry data (distances and angles) are reported only for T, M and A sites flagged by the A suffix. All esds are estimated using the full covariance matrix. ; 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 T1A O1A 1.607(3) . ? T1A O6A 1.621(3) . ? T1A O5A 1.623(3) . ? T1A O7A 1.624(2) . ? T2A O4A 1.586(3) . ? T2A O2A 1.615(3) . ? T2A O5A 1.658(3) 1_556 ? T2A O6A 1.665(3) . ? M1A O3A 1.953(3) . ? M1A O3A 1.953(3) 5_556 ? M1A O1A 2.053(2) 6_556 ? M1A O1A 2.053(2) . ? M1A O2A 2.106(3) 6_556 ? M1A O2A 2.106(3) . ? M2A O4A 1.978(3) 7_556 ? M2A O4A 1.978(3) 4_454 ? M2A O2A 2.134(3) 1_554 ? M2A O2A 2.134(3) 6_556 ? M2A O1A 2.174(3) 6 ? M2A O1A 2.174(3) . ? M3A O3A 2.025(4) 5_556 ? M3A O3A 2.025(4) 1_554 ? M3A O1A 2.167(3) . ? M3A O1A 2.167(3) 5 ? M3A O1A 2.167(3) 2 ? M3A O1A 2.167(3) 6 ? M4A O4A 2.422(3) 4_455 ? M4A O4A 2.422(3) 7_556 ? M4A O2A 2.422(3) . ? M4A O2A 2.422(3) 6_556 ? M4A O6A 2.572(3) 7_556 ? M4A O6A 2.572(3) 4_455 ? M4A O5A 2.906(3) 7_556 ? M4A O5A 2.906(3) 4_455 ? A O7A 2.612(4) 3_455 ? A O7A 2.612(4) 7 ? A O5A 2.875(3) 8 ? A O5A 2.875(3) 4_455 ? A O5A 2.875(3) 3_455 ? A O5A 2.875(3) 7 ? A O6A 3.147(3) 8_556 ? A O6A 3.147(3) 4_454 ? A O6A 3.147(3) 3_454 ? A O6A 3.147(3) 7_556 ? AM O7A 2.657(4) 3_455 ? AM O7A 2.659(4) 7 ? AM O5A 2.809(3) 8 ? AM O5A 2.809(3) 7 ? AM O6A 2.819(3) 8_556 ? AM O6A 2.819(3) 7_556 ? AM O5A 3.020(3) 4_455 ? AM O5A 3.020(3) 3_455 ? AM O7A 3.155(4) 7_556 ? 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 O1A T1A O6A 111.2(1) . . ? O1A T1A O5A 111.8(1) . . ? O6A T1A O5A 109.1(1) . . ? O1A T1A O7A 111.8(2) . . ? O6A T1A O7A 106.4(2) . . ? O5A T1A O7A 106.3(2) . . ? O4A T2A O2A 117.8(2) . . ? O4A T2A O5A 110.4(2) . 1_556 ? O2A T2A O5A 109.6(2) . 1_556 ? O4A T2A O6A 104.3(2) . . ? O2A T2A O6A 108.7(2) . . ? O5A T2A O6A 105.2(2) 1_556 . ? O3A M1A O3A 84.4(2) . 5_556 ? O3A M1A O1A 87.9(1) . 6_556 ? O3A M1A O1A 100.1(1) 5_556 6_556 ? O3A M1A O1A 100.1(1) . . ? O3A M1A O1A 87.9(1) 5_556 . ? O1A M1A O1A 169.2(2) 6_556 . ? O3A M1A O2A 176.9(1) . 6_556 ? O3A M1A O2A 95.2(1) 5_556 6_556 ? O1A M1A O2A 89.2(1) 6_556 6_556 ? O1A M1A O2A 82.9(1) . 6_556 ? O3A M1A O2A 95.2(1) . . ? O3A M1A O2A 176.9(1) 5_556 . ? O1A M1A O2A 82.9(1) 6_556 . ? O1A M1A O2A 89.2(1) . . ? O2A M1A O2A 85.3(1) 6_556 . ? O4A M2A O4A 100.4(2) 7_556 4_454 ? O4A M2A O2A 90.2(1) 7_556 1_554 ? O4A M2A O2A 99.9(1) 4_454 1_554 ? O4A M2A O2A 99.9(1) 7_556 6_556 ? O4A M2A O2A 90.2(1) 4_454 6_556 ? O2A M2A O2A 164.3(1) 1_554 6_556 ? O4A M2A O1A 166.5(1) 7_556 6 ? O4A M2A O1A 89.9(1) 4_454 6 ? O2A M2A O1A 79.4(1) 1_554 6 ? O2A M2A O1A 88.6(1) 6_556 6 ? O4A M2A O1A 89.9(1) 7_556 . ? O4A M2A O1A 166.5(1) 4_454 . ? O2A M2A O1A 88.6(1) 1_554 . ? O2A M2A O1A 79.4(1) 6_556 . ? O1A M2A O1A 81.4(1) 6 . ? O3A M3A O3A 180.0 5_556 1_554 ? O3A M3A O1A 83.0(1) 5_556 . ? O3A M3A O1A 97.0(1) 1_554 . ? O3A M3A O1A 97.0(1) 5_556 5 ? O3A M3A O1A 83.0(1) 1_554 5 ? O1A M3A O1A 180.0 . 5 ? O3A M3A O1A 83.0(1) 5_556 2 ? O3A M3A O1A 97.0(1) 1_554 2 ? O1A M3A O1A 98.3(1) . 2 ? O1A M3A O1A 81.7(1) 5 2 ? O3A M3A O1A 97.0(1) 5_556 6 ? O3A M3A O1A 83.0(1) 1_554 6 ? O1A M3A O1A 81.7(1) . 6 ? O1A M3A O1A 98.3(1) 5 6 ? O1A M3A O1A 180.0 2 6 ? O4A M4A O4A 161.1(1) 4_455 7_556 ? O4A M4A O2A 81.1(1) 4_455 . ? O4A M4A O2A 83.6(1) 7_556 . ? O4A M4A O2A 83.6(1) 4_455 6_556 ? O4A M4A O2A 81.1(1) 7_556 6_556 ? O2A M4A O2A 72.2(1) . 6_556 ? O4A M4A O6A 135.9(1) 4_455 7_556 ? O4A M4A O6A 61.8(1) 7_556 7_556 ? O2A M4A O6A 117.1(1) . 7_556 ? O2A M4A O6A 138.9(1) 6_556 7_556 ? O4A M4A O6A 61.8(1) 4_455 4_455 ? O4A M4A O6A 135.9(1) 7_556 4_455 ? O2A M4A O6A 138.9(1) . 4_455 ? O2A M4A O6A 117.1(1) 6_556 4_455 ? O6A M4A O6A 83.2(1) 7_556 4_455 ? O4A M4A O5A 83.9(1) 4_455 7_556 ? O4A M4A O5A 107.8(1) 7_556 7_556 ? O2A M4A O5A 92.2(1) . 7_556 ? O2A M4A O5A 161.3(1) 6_556 7_556 ? O6A M4A O5A 57.3(1) 7_556 7_556 ? O6A M4A O5A 68.2(1) 4_455 7_556 ? O4A M4A O5A 107.8(1) 4_455 4_455 ? O4A M4A O5A 83.9(1) 7_556 4_455 ? O2A M4A O5A 161.3(1) . 4_455 ? O2A M4A O5A 92.2(1) 6_556 4_455 ? O6A M4A O5A 68.2(1) 7_556 4_455 ? O6A M4A O5A 57.3(1) 4_455 4_455 ? O5A M4A O5A 104.9(1) 7_556 4_455 ? O7A A O7A 180.0 3_455 7 ? O7A A O5A 123.7(1) 3_455 8 ? O7A A O5A 56.3(1) 7 8 ? O7A A O5A 56.3(1) 3_455 4_455 ? O7A A O5A 123.7(1) 7 4_455 ? O5A A O5A 180.0 8 4_455 ? O7A A O5A 56.3(1) 3_455 3_455 ? O7A A O5A 123.7(1) 7 3_455 ? O5A A O5A 73.3(1) 8 3_455 ? O5A A O5A 106.7(1) 4_455 3_455 ? O7A A O5A 123.7(1) 3_455 7 ? O7A A O5A 56.3(1) 7 7 ? O5A A O5A 106.7(1) 8 7 ? O5A A O5A 73.3(1) 4_455 7 ? O5A A O5A 180.0 3_455 7 ? O7A A O6A 81.0(1) 3_455 8_556 ? O7A A O6A 99.0(1) 7 8_556 ? O5A A O6A 51.7(1) 8 8_556 ? O5A A O6A 128.3(1) 4_455 8_556 ? O5A A O6A 61.4(1) 3_455 8_556 ? O5A A O6A 118.6(1) 7 8_556 ? O7A A O6A 99.0(1) 3_455 4_454 ? O7A A O6A 81.0(1) 7 4_454 ? O5A A O6A 128.3(1) 8 4_454 ? O5A A O6A 51.7(1) 4_455 4_454 ? O5A A O6A 118.6(1) 3_455 4_454 ? O5A A O6A 61.4(1) 7 4_454 ? O6A A O6A 180.0 8_556 4_454 ? O7A A O6A 99.0(1) 3_455 3_454 ? O7A A O6A 81.0(1) 7 3_454 ? O5A A O6A 61.4(1) 8 3_454 ? O5A A O6A 118.6(1) 4_455 3_454 ? O5A A O6A 51.7(1) 3_455 3_454 ? O5A A O6A 128.3(1) 7 3_454 ? O6A A O6A 93.7(1) 8_556 3_454 ? O6A A O6A 86.3(1) 4_454 3_454 ? O7A A O6A 81.0(1) 3_455 7_556 ? O7A A O6A 99.0(1) 7 7_556 ? O5A A O6A 118.6(1) 8 7_556 ? O5A A O6A 61.4(1) 4_455 7_556 ? O5A A O6A 128.3(1) 3_455 7_556 ? O5A A O6A 51.7(1) 7 7_556 ? O6A A O6A 86.3(1) 8_556 7_556 ? O6A A O6A 93.7(1) 4_454 7_556 ? O6A A O6A 180.0 3_454 7_556 ? O7A AM O7A 158.8(1) 3_455 7 ? O7A AM O5A 124.6(1) 3_455 8 ? O7A AM O5A 56.7(1) 7 8 ? O7A AM O5A 124.6(1) 3_455 7 ? O7A AM O5A 56.7(1) 7 7 ? O5A AM O5A 110.4(1) 8 7 ? O7A AM O6A 86.8(1) 3_455 8_556 ? O7A AM O6A 106.6(1) 7 8_556 ? O5A AM O6A 55.9(1) 8 8_556 ? O5A AM O6A 134.0(1) 7 8_556 ? O7A AM O6A 86.8(1) 3_455 7_556 ? O7A AM O6A 106.6(1) 7 7_556 ? O5A AM O6A 134.0(1) 8 7_556 ? O5A AM O6A 55.9(1) 7 7_556 ? O6A AM O6A 99.6(1) 8_556 7_556 ? O7A AM O5A 54.0(1) 3_455 4_455 ? O7A AM O5A 116.8(1) 7 4_455 ? O5A AM O5A 161.1(1) 8 4_455 ? O5A AM O5A 72.0(1) 7 4_455 ? O6A AM O5A 136.3(1) 8_556 4_455 ? O6A AM O5A 63.6(1) 7_556 4_455 ? O7A AM O5A 54.0(1) 3_455 3_455 ? O7A AM O5A 116.8(1) 7 3_455 ? O5A AM O5A 72.0(1) 8 3_455 ? O5A AM O5A 161.1(1) 7 3_455 ? O6A AM O5A 63.6(1) 8_556 3_455 ? O6A AM O5A 136.3(1) 7_556 3_455 ? O5A AM O5A 99.6(1) 4_455 3_455 ? O7A AM O7A 71.3(1) 3_455 7_556 ? O7A AM O7A 130.0(1) 7 7_556 ? O5A AM O7A 103.6(1) 8 7_556 ? O5A AM O7A 103.6(1) 7 7_556 ? O6A AM O7A 51.2(1) 8_556 7_556 ? O6A AM O7A 51.2(1) 7_556 7_556 ? O5A AM O7A 93.7(1) 4_455 7_556 ? O5A AM O7A 93.7(1) 3_455 7_556 ? T1A O5A T2A 136.8(1) . 1_554 ? T1A O6A T2A 134.8(1) . . ? T1A O7A T1A 143.0(1) 2 . ? O5A O6A O5A 173.3(1) 1_556 . ? O6A O7A O6A 111.9(1) 2 . ? _refine_diff_density_max 1.60 _refine_diff_density_min -0.72 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 2 0 0 518.9 7.6 4 0 0 1027.1 15.0 6 0 0 2937.7 42.4 8 0 0 2221.9 36.9 10 0 0 1166.8 24.1 12 0 0 56.9 1.9 -1 1 0 1149.2 27.8 3 1 0 3596.5 71.7 -5 1 0 177.3 2.1 7 1 0 1162.8 12.0 9 1 0 275.1 5.7 11 1 0 649.2 11.3 13 1 0 2.5 0.6 0 2 0 18.2 0.4 2 2 0 56.3 0.9 4 2 0 50.0 0.7 6 2 0 10.7 0.4 8 2 0 1.2 0.4 10 2 0 6.0 0.3 12 2 0 18.6 0.7 1 3 0 22.8 0.5 3 3 0 802.2 8.2 5 3 0 145.9 1.7 7 3 0 309.2 6.0 9 3 0 3.5 0.3 11 3 0 71.8 1.5 13 3 0 17.5 1.0 0 4 0 682.7 13.8 2 4 0 1395.9 16.4 4 4 0 95.8 1.1 6 4 0 42.8 0.8 8 4 0 3.5 0.2 10 4 0 0.6 0.2 12 4 0 63.1 1.0 1 5 0 34.7 0.8 3 5 0 169.7 2.0 5 5 0 10.4 0.7 7 5 0 3.4 0.2 9 5 0 10.9 0.4 11 5 0 13.1 0.5 13 5 0 83.7 1.2 0 6 0 47.2 1.1 2 6 0 84.6 1.0 4 6 0 26.2 0.4 6 6 0 21.2 0.4 8 6 0 16.3 0.4 10 6 0 65.7 2.5 12 6 0 0.1 0.1 1 7 0 253.3 2.9 3 7 0 12.0 0.3 5 7 0 62.6 1.0 7 7 0 295.9 3.2 9 7 0 62.8 1.2 11 7 0 42.7 1.1 13 7 0 6.7 0.6 0 8 0 27.3 0.9 2 8 0 48.9 0.6 4 8 0 1811.0 18.5 6 8 0 59.9 0.8 8 8 0 53.0 1.3 10 8 0 513.1 11.7 12 8 0 16.0 0.5 1 9 0 780.7 8.1 3 9 0 66.4 1.7 5 9 0 20.2 0.5 7 9 0 1026.9 11.4 9 9 0 27.3 0.8 11 9 0 35.7 1.0 0 10 0 1311.0 19.0 2 10 0 494.6 5.5 4 10 0 576.8 6.0 6 10 0 141.4 2.3 8 10 0 187.8 2.8 10 10 0 184.4 3.1 12 10 0 93.4 1.3 1 11 0 2507.8 25.6 3 11 0 1507.1 19.6 5 11 0 12.1 0.4 7 11 0 2652.7 34.1 9 11 0 158.4 2.7 11 11 0 683.8 7.7 0 12 0 5747.8 177.4 2 12 0 33.3 0.8 4 12 0 1162.8 12.8 6 12 0 57.4 0.9 8 12 0 502.9 6.9 10 12 0 856.8 12.7 1 13 0 69.3 1.1 3 13 0 5.8 0.3 5 13 0 235.2 2.9 7 13 0 366.1 5.1 9 13 0 16.4 0.7 11 13 0 58.1 1.9 2 14 0 221.9 2.7 4 14 0 117.0 1.7 6 14 0 22.0 0.5 8 14 0 7.6 0.4 10 14 0 11.2 0.4 1 15 0 26.7 0.8 3 15 0 99.7 2.2 5 15 0 503.2 7.0 7 15 0 95.4 3.4 9 15 0 244.9 4.0 0 16 0 121.5 2.4 2 16 0 332.6 4.6 4 16 0 3.4 0.4 6 16 0 500.8 9.5 8 16 0 42.8 1.2 10 16 0 16.3 0.5 1 17 0 5.6 0.3 3 17 0 96.8 1.5 5 17 0 9.6 0.4 7 17 0 22.3 0.8 9 17 0 71.3 1.7 0 18 0 8.2 0.6 -2 18 0 1.7 0.3 4 18 0 11.6 0.4 6 18 0 1.1 0.2 8 18 0 20.1 0.6 1 19 0 116.7 1.7 3 19 0 433.8 6.0 5 19 0 179.7 3.1 -7 19 0 173.2 2.9 0 20 0 330.7 7.5 2 20 0 0.8 0.2 4 20 0 268.0 4.4 -6 20 0 64.7 1.5 -8 20 0 34.5 0.7 1 21 0 36.6 1.4 -3 21 0 9.4 1.1 5 21 0 47.0 1.0 -7 21 0 3.7 0.6 0 22 0 514.9 11.4 2 22 0 180.5 3.2 4 22 0 373.6 7.2 -6 22 0 80.1 1.5 1 23 0 45.2 1.6 3 23 0 241.4 2.9 5 23 0 73.6 1.2 0 24 0 990.1 13.0 2 24 0 102.0 1.5 4 24 0 10.6 0.4 1 25 0 3.6 0.2 0 0 1 64.2 1.2 2 0 1 11.5 0.5 -2 0 1 108.3 2.5 4 0 1 33.3 0.8 6 0 1 34.5 1.1 -6 0 1 19.2 0.8 8 0 1 2.7 0.5 -8 0 1 30.0 1.4 10 0 1 4.9 0.7 -10 0 1 5.7 0.6 12 0 1 0.6 0.1 -12 0 1 1.4 0.3 1 1 1 265.5 3.7 -1 1 1 85.1 1.0 3 1 1 11.2 0.8 -3 1 1 321.6 4.0 5 1 1 0.5 0.2 -5 1 1 1.3 0.2 7 1 1 0.8 0.1 -7 1 1 7.3 0.5 9 1 1 0.4 0.1 -9 1 1 2.1 0.2 11 1 1 0.1 0.2 -11 1 1 6.4 0.4 -13 1 1 1.5 0.2 0 2 1 253.1 4.9 2 2 1 795.9 8.7 -2 2 1 98.9 1.5 4 2 1 443.2 5.3 -4 2 1 536.1 6.0 6 2 1 65.1 1.0 -6 2 1 275.4 3.0 8 2 1 98.9 1.5 -8 2 1 36.6 0.7 10 2 1 3.3 0.3 -10 2 1 76.1 1.5 12 2 1 60.3 0.9 -12 2 1 32.1 2.0 1 3 1 2328.7 25.4 -1 3 1 103.6 1.6 3 3 1 238.9 4.1 -3 3 1 1886.1 20.6 5 3 1 53.5 1.8 -5 3 1 185.0 2.2 7 3 1 190.3 2.5 -7 3 1 228.5 3.2 9 3 1 5.0 0.6 -9 3 1 110.8 1.6 11 3 1 194.6 5.5 -11 3 1 1.1 0.2 -13 3 1 161.6 1.8 0 4 1 296.2 3.4 2 4 1 194.3 2.4 -2 4 1 199.9 3.0 4 4 1 177.5 2.9 -4 4 1 68.7 0.9 6 4 1 70.5 1.1 -6 4 1 75.2 1.2 8 4 1 25.2 0.6 -8 4 1 181.3 2.2 10 4 1 1.7 0.4 -10 4 1 71.8 1.5 12 4 1 71.9 3.7 -12 4 1 9.3 0.5 1 5 1 5920.0 68.0 -1 5 1 9.5 0.2 3 5 1 1913.2 20.8 -3 5 1 2924.2 32.3 5 5 1 1668.5 18.2 -5 5 1 616.8 6.9 7 5 1 403.4 5.3 -7 5 1 2899.3 50.7 9 5 1 142.6 2.2 -9 5 1 488.2 6.0 11 5 1 1219.1 16.0 -11 5 1 71.7 1.5 -13 5 1 569.3 13.2 0 6 1 4195.2 61.7 2 6 1 4934.1 53.9 -2 6 1 297.6 3.1 4 6 1 5884.7 67.4 -4 6 1 1886.6 20.6 6 6 1 71.3 1.2 -6 6 1 7321.6 123.7 8 6 1 2088.9 24.6 -8 6 1 44.7 0.7 10 6 1 185.5 3.1 -10 6 1 1618.3 27.9 12 6 1 555.0 5.7 -12 6 1 24.2 0.6 1 7 1 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