data_MLD_1A_1_0m_b _publ_section_references ; Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _diffrn_source_voltage '50 kV' _diffrn_source_current '30 mA' _exptl_crystal_recrystallization_method '?' _publ_contact_author_id_orcid '?' _audit_contact_author_phone '?' _audit_contact_author_name 'Hughes, John M.' _audit_contact_author_email 'jmhughes@uvm.edu' _audit_contact_author_address '?' _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al0 H1.77 Ca1.96 Cl0.23 Fe2.73 K0.63 Mg2.31 Na0.17 O23.77 Si7.90' _chemical_formula_weight 927.84 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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_H-M_alt 'C 2/m' _space_group_name_Hall '-C 2y' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; 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 9.9193(5) _cell_length_b 18.1379(9) _cell_length_c 5.3383(3) _cell_angle_alpha 90 _cell_angle_beta 105.0560(10) _cell_angle_gamma 90 _cell_volume 927.47(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6949 _cell_measurement_theta_min 2.4045 _cell_measurement_theta_max 33.352 _exptl_crystal_description equant _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.322 _exptl_crystal_F_000 916 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.233 _exptl_crystal_size_mid 0.155 _exptl_crystal_size_min 0.144 _exptl_absorpt_coefficient_mu 3.558 _shelx_estimated_absorpt_T_min 0.491 _shelx_estimated_absorpt_T_max 0.628 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6342 _exptl_absorpt_correction_T_max 0.7466 _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine focus sealed tube' _diffrn_measurement_device_type 'ApexII CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 10507 _diffrn_reflns_av_unetI/netI 0.0135 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.405 _diffrn_reflns_theta_max 33.352 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.965 _diffrn_measured_fraction_theta_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.965 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.965 _diffrn_reflns_point_group_measured_fraction_full 0.988 _reflns_number_total 1788 _reflns_number_gt 1682 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker BIS 2016.5.0.1/14-Jun-2016 && APEX3_2016.5-0' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material 'FinalCif by Daniel Kratzert, Freiburg 2019' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.4383P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.0034(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1788 _refine_ls_number_parameters 123 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0165 _refine_ls_R_factor_gt 0.0151 _refine_ls_wR_factor_ref 0.0398 _refine_ls_wR_factor_gt 0.0391 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 1.377 _refine_ls_shift/su_mean 0.011 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 MgM1 Mg 0.000000 0.0864(5) 0.500000 0.00815(14) Uani 0.418(3) 2 d S T P . . FeM1 Fe 0.000000 0.09210(12) 0.500000 0.00815(14) Uani 0.582(3) 2 d S T P . . MgM2 Mg 0.000000 0.17800(2) 0.000000 0.00560(8) Uani 0.594(2) 2 d S T P . . FeM2 Fe 0.000000 0.17800(2) 0.000000 0.00560(8) Uani 0.406(2) 2 d S T P . . MgM3 Mg 0.000000 0.000000 0.000000 0.00752(9) Uani 0.289(3) 4 d S T P . . FeM3 Fe 0.000000 0.000000 0.000000 0.00752(9) Uani 0.711(3) 4 d S T P . . M4 Ca 0.000000 0.28037(4) 0.500000 0.00999(9) Uani 0.978(2) 2 d S T P . . M4' Fe 0.000000 0.2542(13) 0.500000 0.016(3) Uiso 0.022(2) 2 d S . P . . Si1 Si 0.27865(2) 0.08599(2) 0.30234(4) 0.00708(7) Uani 0.981(2) 1 d . . P . . Si2 Si 0.29109(2) 0.17333(2) 0.81301(4) 0.00591(7) Uani 0.993(2) 1 d . . P . . O1 O 0.10467(6) 0.09089(3) 0.21467(11) 0.01049(12) Uani 1 1 d . . . . . O2 O 0.12086(6) 0.17603(3) 0.73521(11) 0.00975(11) Uani 1 1 d . . . . . O3 O 0.10932(15) 0.000000 0.7098(2) 0.01013(18) Uani 0.8855(13) 2 d DS T P . . H3 H 0.205(3) 0.000000 0.755(9) 0.14(2) Uiso 0.886 2 d DS . P . . Cl3 Cl 0.1650(4) 0.000000 0.7397(6) 0.01013(18) Uani 0.1145(13) 2 d S T P . . O4 O 0.36867(6) 0.24984(3) 0.79207(11) 0.01126(12) Uani 1 1 d . . . . . O5 O 0.34927(6) 0.13865(3) 0.10672(10) 0.01134(12) Uani 1 1 d . . . . . O6 O 0.34320(6) 0.11919(3) 0.60562(11) 0.01265(12) Uani 1 1 d . . . . . O7 O 0.33557(9) 0.000000 0.28775(18) 0.01617(17) Uani 1 2 d S T P . . A2M K 0.500000 0.000000 0.000000 0.0690(13) Uani 0.628(9) 4 d S T P . . A2 Na 0.500000 -0.0354(8) 0.000000 0.022(3) Uiso 0.082(6) 2 d S . P . . AM Na 0.584(13) 0.000000 0.101(13) 0.00(3) Uiso 0.005(5) 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 MgM1 0.00906(12) 0.0096(4) 0.00640(11) 0.000 0.00303(7) 0.000 FeM1 0.00906(12) 0.0096(4) 0.00640(11) 0.000 0.00303(7) 0.000 MgM2 0.00592(12) 0.00514(12) 0.00587(12) 0.000 0.00175(8) 0.000 FeM2 0.00592(12) 0.00514(12) 0.00587(12) 0.000 0.00175(8) 0.000 MgM3 0.00899(14) 0.00590(13) 0.00701(13) 0.000 0.00091(9) 0.000 FeM3 0.00899(14) 0.00590(13) 0.00701(13) 0.000 0.00091(9) 0.000 M4 0.01117(11) 0.0092(2) 0.01134(11) 0.000 0.00604(8) 0.000 Si1 0.00699(11) 0.00685(11) 0.00718(11) -0.00006(6) 0.00140(7) -0.00068(6) Si2 0.00583(10) 0.00607(11) 0.00593(10) 0.00071(6) 0.00173(7) -0.00023(6) O1 0.0091(3) 0.0139(3) 0.0088(2) -0.00124(18) 0.0027(2) -0.00244(18) O2 0.0066(2) 0.0113(3) 0.0108(2) 0.00159(19) 0.00131(18) 0.00099(18) O3 0.0086(5) 0.0112(4) 0.0101(4) 0.000 0.0016(4) 0.000 Cl3 0.0086(5) 0.0112(4) 0.0101(4) 0.000 0.0016(4) 0.000 O4 0.0138(3) 0.0088(3) 0.0124(2) 0.00052(19) 0.0055(2) -0.00207(19) O5 0.0097(2) 0.0136(3) 0.0101(2) 0.00496(19) 0.00129(19) 0.00018(19) O6 0.0098(2) 0.0148(3) 0.0134(3) -0.0047(2) 0.0032(2) 0.0008(2) O7 0.0135(4) 0.0135(4) 0.0210(4) 0.000 0.0035(3) 0.000 A2M 0.086(3) 0.0421(15) 0.115(2) 0.000 0.091(2) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag MgM1 O1 2.0558(7) 2_556 ? MgM1 O1 2.0558(7) . ? MgM1 O3 2.063(6) 5_556 ? MgM1 O3 2.063(6) . ? MgM1 O2 2.208(6) 2_556 ? MgM1 O2 2.208(6) . ? MgM1 Cl3 2.384(6) . ? MgM1 Cl3 2.384(6) 5_556 ? FeM1 O1 2.0543(6) 2_556 ? FeM1 O1 2.0543(6) . ? FeM1 O2 2.1330(17) 2_556 ? FeM1 O2 2.1330(17) . ? FeM1 O3 2.1424(19) 5_556 ? FeM1 O3 2.1424(19) . ? FeM1 Cl3 2.453(3) . ? FeM1 Cl3 2.453(3) 5_556 ? MgM2 O4 1.9725(6) 7_556 ? MgM2 O4 1.9725(6) 8_454 ? MgM2 O1 2.0663(6) . ? MgM2 O1 2.0663(6) 2 ? MgM2 O2 2.0778(6) 2_556 ? MgM2 O2 2.0778(6) 1_554 ? MgM3 O3 2.1090(11) 5_556 ? MgM3 O3 2.1090(11) 1_554 ? MgM3 O1 2.1191(6) 5 ? MgM3 O1 2.1191(6) 6 ? MgM3 O1 2.1191(6) 2 ? MgM3 O1 2.1191(6) . ? MgM3 Cl3 2.406(3) 5_556 ? MgM3 Cl3 2.406(3) 1_554 ? FeM3 O3 2.1090(11) 5_556 ? FeM3 O3 2.1090(11) 1_554 ? FeM3 O1 2.1191(6) 5 ? FeM3 O1 2.1191(6) 6 ? FeM3 O1 2.1191(6) 2 ? FeM3 O1 2.1191(6) . ? FeM3 Cl3 2.406(3) 5_556 ? FeM3 Cl3 2.406(3) 1_554 ? M4 O4 2.3417(6) 7_556 ? M4 O4 2.3417(6) 8_455 ? M4 O2 2.4110(8) . ? M4 O2 2.4110(8) 2_556 ? M4 O6 2.5518(8) 7_556 ? M4 O6 2.5518(8) 8_455 ? M4 O5 2.6777(7) 7_556 ? M4 O5 2.6777(7) 8_455 ? M4' O2 2.060(16) . ? M4' O2 2.060(16) 2_556 ? M4' O4 2.2779(10) 8_455 ? M4' O4 2.2779(10) 7_556 ? Si1 O7 1.6674(4) . ? Si1 O1 1.6690(7) . ? Si1 O6 1.6898(6) . ? Si1 O5 1.6951(6) . ? Si2 O4 1.6047(6) . ? Si2 O2 1.6315(6) . ? Si2 O5 1.6483(6) 1_556 ? Si2 O6 1.6597(6) . ? O3 Cl3 0.533(3) . ? O3 AM 2.95(13) 5_656 ? Cl3 AM 2.42(12) 5_656 ? Cl3 A2M 3.252(4) 1_556 ? Cl3 A2 3.315(5) 5_656 ? Cl3 A2 3.315(5) 1_556 ? O5 A2 2.552(11) 5_655 ? O5 AM 2.89(5) 5_655 ? O5 A2M 3.0540(6) . ? O6 AM 2.66(4) 5_656 ? O6 A2 2.732(9) 5_656 ? O6 A2M 3.1344(6) 1_556 ? O7 AM 2.41(9) 5_655 ? O7 A2M 2.5142(9) . ? O7 A2 2.595(4) . ? O7 A2 2.595(4) 5_655 ? O7 AM 2.89(13) . ? A2M A2 0.642(15) . ? A2M A2 0.642(15) 5_655 ? A2M AM 0.86(11) 5_655 ? A2M AM 0.86(11) . ? A2 AM 1.08(9) 5_655 ? A2 AM 1.08(9) . ? A2 A2 1.28(3) 5_655 ? AM AM 1.7(2) 5_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 MgM1 O1 175.5(5) 2_556 . ? O1 MgM1 O3 97.9(2) 2_556 5_556 ? O1 MgM1 O3 85.59(16) . 5_556 ? O1 MgM1 O3 85.59(16) 2_556 . ? O1 MgM1 O3 97.9(2) . . ? O3 MgM1 O3 81.1(3) 5_556 . ? O1 MgM1 O2 95.1(2) 2_556 2_556 ? O1 MgM1 O2 81.59(16) . 2_556 ? O3 MgM1 O2 96.86(3) 5_556 2_556 ? O3 MgM1 O2 177.9(3) . 2_556 ? O1 MgM1 O2 81.59(16) 2_556 . ? O1 MgM1 O2 95.1(2) . . ? O3 MgM1 O2 177.9(3) 5_556 . ? O3 MgM1 O2 96.86(3) . . ? O2 MgM1 O2 85.2(3) 2_556 . ? O1 MgM1 Cl3 92.10(17) 2_556 . ? O1 MgM1 Cl3 90.87(16) . . ? O3 MgM1 Cl3 89.0(3) 5_556 . ? O3 MgM1 Cl3 11.02(5) . . ? O2 MgM1 Cl3 170.0(2) 2_556 . ? O2 MgM1 Cl3 89.04(6) . . ? O1 MgM1 Cl3 90.87(16) 2_556 5_556 ? O1 MgM1 Cl3 92.10(17) . 5_556 ? O3 MgM1 Cl3 11.02(5) 5_556 5_556 ? O3 MgM1 Cl3 89.0(3) . 5_556 ? O2 MgM1 Cl3 89.04(6) 2_556 5_556 ? O2 MgM1 Cl3 170.0(2) . 5_556 ? Cl3 MgM1 Cl3 97.8(3) . 5_556 ? O1 FeM1 O1 178.78(13) 2_556 . ? O1 FeM1 O2 97.41(6) 2_556 2_556 ? O1 FeM1 O2 83.46(5) . 2_556 ? O1 FeM1 O2 83.46(5) 2_556 . ? O1 FeM1 O2 97.41(6) . . ? O2 FeM1 O2 88.92(9) 2_556 . ? O1 FeM1 O3 95.43(7) 2_556 5_556 ? O1 FeM1 O3 83.61(6) . 5_556 ? O2 FeM1 O3 96.78(3) 2_556 5_556 ? O2 FeM1 O3 174.30(9) . 5_556 ? O1 FeM1 O3 83.61(6) 2_556 . ? O1 FeM1 O3 95.43(7) . . ? O2 FeM1 O3 174.30(9) 2_556 . ? O2 FeM1 O3 96.78(3) . . ? O3 FeM1 O3 77.53(9) 5_556 . ? O1 FeM1 Cl3 90.18(8) 2_556 . ? O1 FeM1 Cl3 88.99(8) . . ? O2 FeM1 Cl3 171.84(8) 2_556 . ? O2 FeM1 Cl3 88.98(6) . . ? O3 FeM1 Cl3 85.42(11) 5_556 . ? O3 FeM1 Cl3 10.85(5) . . ? O1 FeM1 Cl3 88.99(8) 2_556 5_556 ? O1 FeM1 Cl3 90.18(8) . 5_556 ? O2 FeM1 Cl3 88.98(6) 2_556 5_556 ? O2 FeM1 Cl3 171.84(8) . 5_556 ? O3 FeM1 Cl3 10.85(5) 5_556 5_556 ? O3 FeM1 Cl3 85.42(11) . 5_556 ? Cl3 FeM1 Cl3 94.16(14) . 5_556 ? O4 MgM2 O4 96.87(4) 7_556 8_454 ? O4 MgM2 O1 91.84(2) 7_556 . ? O4 MgM2 O1 169.33(2) 8_454 . ? O4 MgM2 O1 169.33(2) 7_556 2 ? O4 MgM2 O1 91.84(2) 8_454 2 ? O1 MgM2 O1 80.24(3) . 2 ? O4 MgM2 O2 92.41(2) 7_556 2_556 ? O4 MgM2 O2 88.90(2) 8_454 2_556 ? O1 MgM2 O2 84.56(2) . 2_556 ? O1 MgM2 O2 93.93(2) 2 2_556 ? O4 MgM2 O2 88.90(2) 7_556 1_554 ? O4 MgM2 O2 92.41(2) 8_454 1_554 ? O1 MgM2 O2 93.93(2) . 1_554 ? O1 MgM2 O2 84.56(2) 2 1_554 ? O2 MgM2 O2 178.03(3) 2_556 1_554 ? O3 MgM3 O3 180.00(6) 5_556 1_554 ? O3 MgM3 O1 97.13(3) 5_556 5 ? O3 MgM3 O1 82.87(3) 1_554 5 ? O3 MgM3 O1 82.87(3) 5_556 6 ? O3 MgM3 O1 97.13(3) 1_554 6 ? O1 MgM3 O1 77.86(3) 5 6 ? O3 MgM3 O1 97.13(3) 5_556 2 ? O3 MgM3 O1 82.87(3) 1_554 2 ? O1 MgM3 O1 102.14(3) 5 2 ? O1 MgM3 O1 180.00(4) 6 2 ? O3 MgM3 O1 82.87(3) 5_556 . ? O3 MgM3 O1 97.13(3) 1_554 . ? O1 MgM3 O1 180.0 5 . ? O1 MgM3 O1 102.14(3) 6 . ? O1 MgM3 O1 77.86(3) 2 . ? O3 MgM3 Cl3 11.28(7) 5_556 5_556 ? O3 MgM3 Cl3 168.72(7) 1_554 5_556 ? O1 MgM3 Cl3 90.07(5) 5 5_556 ? O1 MgM3 Cl3 89.93(5) 6 5_556 ? O1 MgM3 Cl3 90.07(5) 2 5_556 ? O1 MgM3 Cl3 89.93(5) . 5_556 ? O3 MgM3 Cl3 168.72(7) 5_556 1_554 ? O3 MgM3 Cl3 11.28(7) 1_554 1_554 ? O1 MgM3 Cl3 89.93(5) 5 1_554 ? O1 MgM3 Cl3 90.07(5) 6 1_554 ? O1 MgM3 Cl3 89.93(5) 2 1_554 ? O1 MgM3 Cl3 90.07(5) . 1_554 ? Cl3 MgM3 Cl3 180.00(10) 5_556 1_554 ? O3 FeM3 O3 180.00(6) 5_556 1_554 ? O3 FeM3 O1 97.13(3) 5_556 5 ? O3 FeM3 O1 82.87(3) 1_554 5 ? O3 FeM3 O1 82.87(3) 5_556 6 ? O3 FeM3 O1 97.13(3) 1_554 6 ? O1 FeM3 O1 77.86(3) 5 6 ? O3 FeM3 O1 97.13(3) 5_556 2 ? O3 FeM3 O1 82.87(3) 1_554 2 ? O1 FeM3 O1 102.14(3) 5 2 ? O1 FeM3 O1 180.00(4) 6 2 ? O3 FeM3 O1 82.87(3) 5_556 . ? O3 FeM3 O1 97.13(3) 1_554 . ? O1 FeM3 O1 180.0 5 . ? O1 FeM3 O1 102.14(3) 6 . ? O1 FeM3 O1 77.86(3) 2 . ? O3 FeM3 Cl3 11.28(7) 5_556 5_556 ? O3 FeM3 Cl3 168.72(7) 1_554 5_556 ? O1 FeM3 Cl3 90.07(5) 5 5_556 ? O1 FeM3 Cl3 89.93(5) 6 5_556 ? O1 FeM3 Cl3 90.07(5) 2 5_556 ? O1 FeM3 Cl3 89.93(5) . 5_556 ? O3 FeM3 Cl3 168.72(7) 5_556 1_554 ? O3 FeM3 Cl3 11.28(7) 1_554 1_554 ? O1 FeM3 Cl3 89.93(5) 5 1_554 ? O1 FeM3 Cl3 90.07(5) 6 1_554 ? O1 FeM3 Cl3 89.93(5) 2 1_554 ? O1 FeM3 Cl3 90.07(5) . 1_554 ? Cl3 FeM3 Cl3 180.00(10) 5_556 1_554 ? O4 M4 O4 152.94(4) 7_556 8_455 ? O4 M4 O2 82.86(2) 7_556 . ? O4 M4 O2 75.94(2) 8_455 . ? O4 M4 O2 75.94(2) 7_556 2_556 ? O4 M4 O2 82.86(2) 8_455 2_556 ? O2 M4 O2 76.58(3) . 2_556 ? O4 M4 O6 62.84(2) 7_556 7_556 ? O4 M4 O6 142.24(3) 8_455 7_556 ? O2 M4 O6 115.230(19) . 7_556 ? O2 M4 O6 133.985(19) 2_556 7_556 ? O4 M4 O6 142.24(3) 7_556 8_455 ? O4 M4 O6 62.84(2) 8_455 8_455 ? O2 M4 O6 133.985(19) . 8_455 ? O2 M4 O6 115.230(19) 2_556 8_455 ? O6 M4 O6 88.89(3) 7_556 8_455 ? O4 M4 O5 110.88(2) 7_556 7_556 ? O4 M4 O5 84.27(2) 8_455 7_556 ? O2 M4 O5 85.492(19) . 7_556 ? O2 M4 O5 160.01(3) 2_556 7_556 ? O6 M4 O5 62.18(2) 7_556 7_556 ? O6 M4 O5 71.54(2) 8_455 7_556 ? O4 M4 O5 84.27(2) 7_556 8_455 ? O4 M4 O5 110.88(2) 8_455 8_455 ? O2 M4 O5 160.01(3) . 8_455 ? O2 M4 O5 85.492(19) 2_556 8_455 ? O6 M4 O5 71.54(2) 7_556 8_455 ? O6 M4 O5 62.18(2) 8_455 8_455 ? O5 M4 O5 113.46(3) 7_556 8_455 ? O2 M4' O2 93.0(9) . 2_556 ? O2 M4' O4 84.6(4) . 8_455 ? O2 M4' O4 92.8(4) 2_556 8_455 ? O2 M4' O4 92.8(4) . 7_556 ? O2 M4' O4 84.6(4) 2_556 7_556 ? O4 M4' O4 176.3(11) 8_455 7_556 ? O2 M4' FeM1 46.5(5) . . ? O2 M4' FeM1 46.5(5) 2_556 . ? O4 M4' FeM1 88.1(6) 8_455 . ? O4 M4' FeM1 88.1(6) 7_556 . ? O2 M4' MgM2 43.64(19) . 1_556 ? O2 M4' MgM2 95.2(6) 2_556 1_556 ? O4 M4' MgM2 41.01(17) 8_455 1_556 ? O4 M4' MgM2 136.5(6) 7_556 1_556 ? FeM1 M4' MgM2 62.6(4) . 1_556 ? O2 M4' MgM2 95.2(6) . . ? O2 M4' MgM2 43.64(19) 2_556 . ? O4 M4' MgM2 136.4(6) 8_455 . ? O4 M4' MgM2 41.01(17) 7_556 . ? FeM1 M4' MgM2 62.6(4) . . ? MgM2 M4' MgM2 125.2(8) 1_556 . ? O2 M4' MgM1 46.5(5) . . ? O2 M4' MgM1 46.5(5) 2_556 . ? O4 M4' MgM1 88.1(6) 8_455 . ? O4 M4' MgM1 88.1(6) 7_556 . ? FeM1 M4' MgM1 0.0 . . ? MgM2 M4' MgM1 62.6(4) 1_556 . ? MgM2 M4' MgM1 62.6(4) . . ? O7 Si1 O1 112.01(4) . . ? O7 Si1 O6 109.24(4) . . ? O1 Si1 O6 110.89(3) . . ? O7 Si1 O5 107.40(4) . . ? O1 Si1 O5 111.09(3) . . ? O6 Si1 O5 105.96(3) . . ? O4 Si2 O2 116.08(3) . . ? O4 Si2 O5 109.91(3) . 1_556 ? O2 Si2 O5 109.70(3) . 1_556 ? O4 Si2 O6 103.13(3) . . ? O2 Si2 O6 109.21(3) . . ? O5 Si2 O6 108.42(3) 1_556 . ? Si1 O1 FeM1 118.53(3) . . ? Si1 O1 MgM1 118.33(4) . . ? FeM1 O1 MgM1 2.9(3) . . ? Si1 O1 MgM2 122.02(3) . . ? FeM1 O1 MgM2 97.19(6) . . ? MgM1 O1 MgM2 99.40(18) . . ? Si1 O1 MgM3 115.84(3) . . ? FeM1 O1 MgM3 97.95(6) . . ? MgM1 O1 MgM3 95.70(19) . . ? MgM2 O1 MgM3 100.95(3) . . ? Si1 O1 FeM3 115.84(3) . . ? FeM1 O1 FeM3 97.95(6) . . ? MgM1 O1 FeM3 95.70(19) . . ? MgM2 O1 FeM3 100.95(3) . . ? MgM3 O1 FeM3 0.0 . . ? Si2 O2 M4' 125.2(3) . . ? Si2 O2 MgM2 124.70(3) . 1_556 ? M4' O2 MgM2 93.18(4) . 1_556 ? Si2 O2 FeM1 120.98(4) . . ? M4' O2 FeM1 89.1(5) . . ? MgM2 O2 FeM1 94.44(2) 1_556 . ? Si2 O2 MgM1 119.73(10) . . ? M4' O2 MgM1 90.9(5) . . ? MgM2 O2 MgM1 94.33(3) 1_556 . ? FeM1 O2 MgM1 1.87(19) . . ? Si2 O2 M4 119.86(3) . . ? M4' O2 M4 8.2(4) . . ? MgM2 O2 M4 92.52(2) 1_556 . ? FeM1 O2 M4 97.25(5) . . ? MgM1 O2 M4 99.12(15) . . ? Cl3 O3 MgM1 121.3(2) . 5_556 ? Cl3 O3 MgM1 121.3(2) . . ? MgM1 O3 MgM1 98.9(3) 5_556 . ? Cl3 O3 MgM3 118.1(4) . 1_556 ? MgM1 O3 MgM3 95.78(5) 5_556 1_556 ? MgM1 O3 MgM3 95.78(5) . 1_556 ? Cl3 O3 FeM1 120.02(16) . . ? MgM1 O3 FeM1 100.68(13) 5_556 . ? MgM1 O3 FeM1 1.79(19) . . ? MgM3 O3 FeM1 95.57(4) 1_556 . ? Cl3 O3 FeM1 120.01(16) . 5_556 ? MgM1 O3 FeM1 1.79(19) 5_556 5_556 ? MgM1 O3 FeM1 100.68(13) . 5_556 ? MgM3 O3 FeM1 95.57(4) 1_556 5_556 ? FeM1 O3 FeM1 102.47(9) . 5_556 ? Cl3 O3 AM 2.5(16) . 5_656 ? MgM1 O3 AM 122.4(7) 5_556 5_656 ? MgM1 O3 AM 122.4(7) . 5_656 ? MgM3 O3 AM 115.5(16) 1_556 5_656 ? FeM1 O3 AM 121.1(7) . 5_656 ? FeM1 O3 AM 121.1(6) 5_556 5_656 ? O3 Cl3 MgM1 47.7(2) . 5_556 ? O3 Cl3 MgM1 47.7(2) . . ? MgM1 Cl3 MgM1 82.2(3) 5_556 . ? O3 Cl3 MgM3 50.7(3) . 1_556 ? MgM1 Cl3 MgM3 80.50(10) 5_556 1_556 ? MgM1 Cl3 MgM3 80.50(10) . 1_556 ? O3 Cl3 AM 176.9(19) . 5_656 ? MgM1 Cl3 AM 133.7(8) 5_556 5_656 ? MgM1 Cl3 AM 133.7(8) . 5_656 ? MgM3 Cl3 AM 126.2(19) 1_556 5_656 ? O3 Cl3 FeM1 49.13(15) . . ? MgM1 Cl3 FeM1 84.03(16) 5_556 . ? MgM1 Cl3 FeM1 1.81(19) . . ? MgM3 Cl3 FeM1 80.77(10) 1_556 . ? AM Cl3 FeM1 132.2(8) 5_656 . ? O3 Cl3 FeM1 49.13(15) . 5_556 ? MgM1 Cl3 FeM1 1.81(19) 5_556 5_556 ? MgM1 Cl3 FeM1 84.03(16) . 5_556 ? MgM3 Cl3 FeM1 80.77(10) 1_556 5_556 ? AM Cl3 FeM1 132.1(8) 5_656 5_556 ? FeM1 Cl3 FeM1 85.84(14) . 5_556 ? O3 Cl3 A2M 172.4(4) . 1_556 ? MgM1 Cl3 A2M 135.40(15) 5_556 1_556 ? MgM1 Cl3 A2M 135.40(15) . 1_556 ? MgM3 Cl3 A2M 121.73(11) 1_556 1_556 ? AM Cl3 A2M 4.5(19) 5_656 1_556 ? FeM1 Cl3 A2M 133.80(8) . 1_556 ? FeM1 Cl3 A2M 133.79(8) 5_556 1_556 ? O3 Cl3 A2 166.5(3) . 5_656 ? MgM1 Cl3 A2 145.7(3) 5_556 5_656 ? MgM1 Cl3 A2 124.8(3) . 5_656 ? MgM3 Cl3 A2 121.06(11) 1_556 5_656 ? AM Cl3 A2 12.0(8) 5_656 5_656 ? FeM1 Cl3 A2 123.2(3) . 5_656 ? FeM1 Cl3 A2 144.2(3) 5_556 5_656 ? A2M Cl3 A2 11.2(3) 1_556 5_656 ? O3 Cl3 A2 166.5(3) . 1_556 ? MgM1 Cl3 A2 124.8(3) 5_556 1_556 ? MgM1 Cl3 A2 145.7(3) . 1_556 ? MgM3 Cl3 A2 121.06(11) 1_556 1_556 ? AM Cl3 A2 12.0(8) 5_656 1_556 ? FeM1 Cl3 A2 144.2(3) . 1_556 ? FeM1 Cl3 A2 123.2(3) 5_556 1_556 ? A2M Cl3 A2 11.2(3) 1_556 1_556 ? A2 Cl3 A2 22.3(5) 5_656 1_556 ? Si2 O4 MgM2 142.48(4) . 7_556 ? Si2 O4 M4' 112.9(5) . 7_556 ? MgM2 O4 M4' 89.7(4) 7_556 7_556 ? Si2 O4 M4 101.76(3) . 7_556 ? MgM2 O4 M4 97.45(3) 7_556 7_556 ? M4' O4 M4 11.7(6) 7_556 7_556 ? Si2 O5 Si1 134.62(4) 1_554 . ? Si2 O5 A2 98.54(10) 1_554 5_655 ? Si1 O5 A2 94.8(2) . 5_655 ? Si2 O5 M4 121.51(3) 1_554 7_556 ? Si1 O5 M4 93.56(3) . 7_556 ? A2 O5 M4 109.73(11) 5_655 7_556 ? Si2 O5 AM 91.5(13) 1_554 5_655 ? Si1 O5 AM 85.4(18) . 5_655 ? A2 O5 AM 22(2) 5_655 5_655 ? M4 O5 AM 130(2) 7_556 5_655 ? Si2 O5 A2M 101.78(3) 1_554 . ? Si1 O5 A2M 87.23(2) . . ? A2 O5 A2M 8.2(2) 5_655 . ? M4 O5 A2M 113.41(2) 7_556 . ? AM O5 A2M 16(2) 5_655 . ? Si2 O6 Si1 138.06(4) . . ? Si2 O6 M4 92.20(3) . 7_556 ? Si1 O6 M4 98.27(3) . 7_556 ? Si2 O6 AM 100.0(18) . 5_656 ? Si1 O6 AM 104.6(12) . 5_656 ? M4 O6 AM 128(3) 7_556 5_656 ? Si2 O6 A2 91.65(19) . 5_656 ? Si1 O6 A2 122.6(3) . 5_656 ? M4 O6 A2 108.06(19) 7_556 5_656 ? AM O6 A2 23(2) 5_656 5_656 ? Si2 O6 A2M 98.41(3) . 1_556 ? Si1 O6 A2M 113.34(3) . 1_556 ? M4 O6 A2M 114.60(2) 7_556 1_556 ? AM O6 A2M 14(2) 5_656 1_556 ? A2 O6 A2M 9.8(3) 5_656 1_556 ? Si1 O7 Si1 138.58(6) 6 . ? Si1 O7 AM 103.4(7) 6 5_655 ? Si1 O7 AM 103.4(7) . 5_655 ? Si1 O7 A2M 108.05(3) 6 . ? Si1 O7 A2M 108.05(3) . . ? AM O7 A2M 20(3) 5_655 . ? Si1 O7 A2 94.0(3) 6 . ? Si1 O7 A2 122.1(3) . . ? AM O7 A2 24(2) 5_655 . ? A2M O7 A2 14.3(3) . . ? Si1 O7 A2 122.1(3) 6 5_655 ? Si1 O7 A2 94.0(3) . 5_655 ? AM O7 A2 24(2) 5_655 5_655 ? A2M O7 A2 14.3(3) . 5_655 ? A2 O7 A2 28.6(7) . 5_655 ? Si1 O7 AM 110.23(13) 6 . ? Si1 O7 AM 110.23(13) . . ? AM O7 AM 37(4) 5_655 . ? A2M O7 AM 16.7(15) . . ? A2 O7 AM 21.8(12) . . ? A2 O7 AM 21.8(12) 5_655 . ? A2 A2M A2 180.0 . 5_655 ? A2 A2M AM 90.0 . 5_655 ? A2 A2M AM 90.0 5_655 5_655 ? A2 A2M AM 90.0 . . ? A2 A2M AM 90.0 5_655 . ? AM A2M AM 180.00(2) 5_655 . ? A2 A2M O7 90.0 . . ? A2 A2M O7 90.0 5_655 . ? AM A2M O7 73(7) 5_655 . ? AM A2M O7 107(7) . . ? A2 A2M O7 90.0 . 5_655 ? A2 A2M O7 90.0 5_655 5_655 ? AM A2M O7 107(7) 5_655 5_655 ? AM A2M O7 73(7) . 5_655 ? O7 A2M O7 180.0 . 5_655 ? A2 A2M O5 145.431(11) . . ? A2 A2M O5 34.569(11) 5_655 . ? AM A2M O5 71(3) 5_655 . ? AM A2M O5 109(3) . . ? O7 A2M O5 57.268(12) . . ? O7 A2M O5 122.732(12) 5_655 . ? A2 A2M O5 34.569(11) . 6 ? A2 A2M O5 145.431(11) 5_655 6 ? AM A2M O5 71(3) 5_655 6 ? AM A2M O5 109(3) . 6 ? O7 A2M O5 57.269(12) . 6 ? O7 A2M O5 122.731(12) 5_655 6 ? O5 A2M O5 110.86(2) . 6 ? A2 A2M O5 145.431(11) . 2_655 ? A2 A2M O5 34.569(11) 5_655 2_655 ? AM A2M O5 109(3) 5_655 2_655 ? AM A2M O5 71(3) . 2_655 ? O7 A2M O5 122.731(11) . 2_655 ? O7 A2M O5 57.269(11) 5_655 2_655 ? O5 A2M O5 69.14(2) . 2_655 ? O5 A2M O5 180.00(2) 6 2_655 ? A2 A2M O5 34.569(11) . 5_655 ? A2 A2M O5 145.431(11) 5_655 5_655 ? AM A2M O5 109(3) 5_655 5_655 ? AM A2M O5 71(3) . 5_655 ? O7 A2M O5 122.731(11) . 5_655 ? O7 A2M O5 57.269(11) 5_655 5_655 ? O5 A2M O5 180.0 . 5_655 ? O5 A2M O5 69.14(2) 6 5_655 ? O5 A2M O5 110.86(2) 2_655 5_655 ? A2 A2M O6 46.390(11) . 6_554 ? A2 A2M O6 133.610(11) 5_655 6_554 ? AM A2M O6 50(3) 5_655 6_554 ? AM A2M O6 130(3) . 6_554 ? O7 A2M O6 97.060(19) . 6_554 ? O7 A2M O6 82.940(19) 5_655 6_554 ? O5 A2M O6 120.777(16) . 6_554 ? O5 A2M O6 51.374(14) 6 6_554 ? O5 A2M O6 128.626(14) 2_655 6_554 ? O5 A2M O6 59.222(16) 5_655 6_554 ? A2 A2M O6 133.610(11) . 2_656 ? A2 A2M O6 46.390(11) 5_655 2_656 ? AM A2M O6 130(3) 5_655 2_656 ? AM A2M O6 50(3) . 2_656 ? O7 A2M O6 82.940(19) . 2_656 ? O7 A2M O6 97.060(19) 5_655 2_656 ? O5 A2M O6 59.223(16) . 2_656 ? O5 A2M O6 128.626(14) 6 2_656 ? O5 A2M O6 51.374(14) 2_655 2_656 ? O5 A2M O6 120.778(16) 5_655 2_656 ? O6 A2M O6 180.000(17) 6_554 2_656 ? A2M A2 AM 53(4) . 5_655 ? A2M A2 AM 53(4) . . ? AM A2 AM 107(7) 5_655 . ? A2M A2 A2 0.0 . 5_655 ? AM A2 A2 53(4) 5_655 5_655 ? AM A2 A2 53(4) . 5_655 ? A2M A2 O5 137.2(2) . 6 ? AM A2 O5 97(5) 5_655 6 ? AM A2 O5 138(4) . 6 ? A2 A2 O5 137.2(2) 5_655 6 ? A2M A2 O5 137.2(2) . 5_655 ? AM A2 O5 138(4) 5_655 5_655 ? AM A2 O5 97(5) . 5_655 ? A2 A2 O5 137.2(2) 5_655 5_655 ? O5 A2 O5 85.5(5) 6 5_655 ? A2M A2 O7 75.7(3) . . ? AM A2 O7 68(5) 5_655 . ? AM A2 O7 94(6) . . ? A2 A2 O7 75.7(3) 5_655 . ? O5 A2 O7 63.54(10) 6 . ? O5 A2 O7 144.0(5) 5_655 . ? A2M A2 O7 75.7(3) . 5_655 ? AM A2 O7 94(6) 5_655 5_655 ? AM A2 O7 68(5) . 5_655 ? A2 A2 O7 75.7(3) 5_655 5_655 ? O5 A2 O7 144.0(5) 6 5_655 ? O5 A2 O7 63.54(10) 5_655 5_655 ? O7 A2 O7 151.4(7) . 5_655 ? A2M A2 O6 123.8(3) . 6_554 ? AM A2 O6 75(3) 5_655 6_554 ? AM A2 O6 158(5) . 6_554 ? A2 A2 O6 123.8(3) 5_655 6_554 ? O5 A2 O6 60.9(3) 6 6_554 ? O5 A2 O6 70.7(3) 5_655 6_554 ? O7 A2 O6 105.92(14) . 6_554 ? O7 A2 O6 90.06(11) 5_655 6_554 ? A2M A2 O6 123.8(3) . 5_656 ? AM A2 O6 158(5) 5_655 5_656 ? AM A2 O6 75(3) . 5_656 ? A2 A2 O6 123.8(3) 5_655 5_656 ? O5 A2 O6 70.7(3) 6 5_656 ? O5 A2 O6 60.9(3) 5_655 5_656 ? O7 A2 O6 90.05(11) . 5_656 ? O7 A2 O6 105.92(14) 5_655 5_656 ? O6 A2 O6 112.4(5) 6_554 5_656 ? A2M A2 Si1 106.8(3) . 6 ? AM A2 Si1 83(6) 5_655 6 ? AM A2 Si1 117(5) . 6 ? A2 A2 Si1 106.8(3) 5_655 6 ? O5 A2 Si1 32.09(4) 6 6 ? O5 A2 Si1 115.0(5) 5_655 6 ? O7 A2 Si1 31.54(6) . 6 ? O7 A2 Si1 174.3(3) 5_655 6 ? O6 A2 Si1 84.3(2) 6_554 6 ? O6 A2 Si1 77.18(19) 5_656 6 ? A2M A2 Si1 106.8(3) . 5_655 ? AM A2 Si1 117(5) 5_655 5_655 ? AM A2 Si1 83(6) . 5_655 ? A2 A2 Si1 106.8(3) 5_655 5_655 ? O5 A2 Si1 115.0(5) 6 5_655 ? O5 A2 Si1 32.09(4) 5_655 5_655 ? O7 A2 Si1 174.3(3) . 5_655 ? O7 A2 Si1 31.54(6) 5_655 5_655 ? O6 A2 Si1 77.18(19) 6_554 5_655 ? O6 A2 Si1 84.3(2) 5_656 5_655 ? Si1 A2 Si1 146.4(5) 6 5_655 ? A2M AM A2 37(4) . . ? A2M AM A2 37(4) . 5_655 ? A2 AM A2 73(7) . 5_655 ? A2M AM AM 0.001(14) . 5_655 ? A2 AM AM 37(4) . 5_655 ? A2 AM AM 37(4) 5_655 5_655 ? A2M AM O7 87(5) . 5_655 ? A2 AM O7 87(4) . 5_655 ? A2 AM O7 87(4) 5_655 5_655 ? AM AM O7 87(5) 5_655 5_655 ? A2M AM Cl3 163(8) . 5_656 ? A2 AM Cl3 140(5) . 5_656 ? A2 AM Cl3 140(5) 5_655 5_656 ? AM AM Cl3 163(8) 5_655 5_656 ? O7 AM Cl3 76(4) 5_655 5_656 ? A2M AM O6 116(5) . 2_656 ? A2 AM O6 147(8) . 2_656 ? A2 AM O6 82.4(16) 5_655 2_656 ? AM AM O6 116(5) 5_655 2_656 ? O7 AM O6 114(3) 5_655 2_656 ? Cl3 AM O6 72(2) 5_656 2_656 ? A2M AM O6 116(5) . 5_656 ? A2 AM O6 82.4(16) . 5_656 ? A2 AM O6 147(8) 5_655 5_656 ? AM AM O6 116(5) 5_655 5_656 ? O7 AM O6 114(3) 5_655 5_656 ? Cl3 AM O6 72(2) 5_656 5_656 ? O6 AM O6 109(2) 2_656 5_656 ? A2M AM O7 57(7) . . ? A2 AM O7 64(6) . . ? A2 AM O7 64(6) 5_655 . ? AM AM O7 57(7) 5_655 . ? O7 AM O7 143(4) 5_655 . ? Cl3 AM O7 141(3) 5_656 . ? O6 AM O7 86(3) 2_656 . ? O6 AM O7 86(3) 5_656 . ? A2M AM O5 92(3) . 5_655 ? A2 AM O5 61(3) . 5_655 ? A2 AM O5 123(4) 5_655 5_655 ? AM AM O5 92(3) 5_655 5_655 ? O7 AM O5 60.6(17) 5_655 5_655 ? Cl3 AM O5 79(3) 5_656 5_655 ? O6 AM O5 151(5) 2_656 5_655 ? O6 AM O5 57.6(7) 5_656 5_655 ? O7 AM O5 116(3) . 5_655 ? A2M AM O5 92(3) . 2_655 ? A2 AM O5 123(4) . 2_655 ? A2 AM O5 61(3) 5_655 2_655 ? AM AM O5 92(3) 5_655 2_655 ? O7 AM O5 60.6(17) 5_655 2_655 ? Cl3 AM O5 79(3) 5_656 2_655 ? O6 AM O5 57.6(7) 2_656 2_655 ? O6 AM O5 151(5) 5_656 2_655 ? O7 AM O5 116(3) . 2_655 ? O5 AM O5 121(4) 5_655 2_655 ? A2M AM O3 162(8) . 5_656 ? A2 AM O3 140(5) . 5_656 ? A2 AM O3 140(5) 5_655 5_656 ? AM AM O3 162(8) 5_655 5_656 ? O7 AM O3 76(3) 5_655 5_656 ? Cl3 AM O3 0.6(4) 5_656 5_656 ? O6 AM O3 72(2) 2_656 5_656 ? O6 AM O3 72(2) 5_656 5_656 ? O7 AM O3 141(3) . 5_656 ? O5 AM O3 79(3) 5_655 5_656 ? O5 AM O3 79(3) 2_655 5_656 ? _refine_diff_density_max 0.492 _refine_diff_density_min -0.282 _refine_diff_density_rms 0.073 _shelx_res_file ; TITL MLD_1A_1_0m_b.res in C2 MLD_1A_1_0m_b.res created by SHELXL-2018/3 at 15:19:57 on 19-Mar-2020 REM Old TITL MLD_1A_1_0m in C2/m REM SHELXT solution in C2 REM R1 0.081, Rweak 0.003, Alpha 0.007, Orientation as input REM Flack x = 0.476 ( 0.013 ) from Parsons' quotients REM Formula found by SHELXT: Al3 Ca6 Mg2 Na2 O23 Si4 CELL 0.71073 9.9193 18.1379 5.3383 90.000 105.056 90.000 ZERR 2.000 0.0005 0.0009 0.0003 0.000 0.001 0.000 LATT 7 SYMM -X, Y, -Z SFAC O H NA MG SI CA FE CL AL K UNIT 47.5418 3.544 0.34888 4.62448 15.7945 3.91048 5.46504 0.4582 0 1.25676 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 293 SIZE 0.144 0.155 0.233 EADP MGM1 FEM1 HTAB EXYZ MGM2 FEM2 EADP MGM2 FEM2 EADP MGM3 FEM3 REM EXYZ SI1 AL1 REM EADP SI1 AL1 REM EXYZ SI2 AL2 REM EADP SI2 AL2 DFIX 0.9 0.03 O3 H3 CONN FEM1 8 CONN MGM1 8 CONN FEM2 6 CONN MGM2 6 CONN MGM3 8 CONN FEM3 8 CONN SI1 4 CONN SI2 4 CONN M4 8 L.S. 12 BOND FMAP 2 PLAN 20 OMIT -2 6 1 OMIT 0 0 2 OMIT 0 8 0 OMIT 1 3 2 OMIT 4 0 0 OMIT 1 1 2 OMIT 1 5 2 OMIT 1 7 0 OMIT 0 4 2 HTAB EADP O3 CL3 ACTA WGHT 0.020300 0.438300 EXTI 0.003405 FVAR 0.30400 0.41765 0.59403 0.28888 0.97762 0.98084 0.99347 FVAR 0.88545 0.31419 0.08174 0.00548 MOLE 1 REM MGM1 4 0.000000 0.086429 0.500000 20.50000 0.00906 0.00956 = 0.00640 0.00000 0.00303 0.00000 FEM1 7 0.000000 0.092098 0.500000 -20.50000 0.00906 0.00956 = 0.00640 0.00000 0.00303 0.00000 MGM2 4 0.000000 0.178005 0.000000 30.50000 0.00592 0.00514 = 0.00587 0.00000 0.00175 0.00000 FEM2 7 0.000000 0.178005 0.000000 -30.50000 0.00592 0.00514 = 0.00587 0.00000 0.00175 0.00000 MGM3 4 0.000000 0.000000 0.000000 40.25000 0.00899 0.00590 = 0.00701 0.00000 0.00091 0.00000 FEM3 7 0.000000 0.000000 0.000000 -40.25000 0.00899 0.00590 = 0.00701 0.00000 0.00091 0.00000 REM REM M4 6 0.000000 0.280366 0.500000 50.50000 0.01117 0.00919 = 0.01134 0.00000 0.00604 0.00000 M4' 7 0.000000 0.254233 0.500000 -50.50000 0.01560 REM REM SI1 5 0.278649 0.085987 0.302341 61.00000 0.00699 0.00685 = 0.00718 -0.00006 0.00140 -0.00068 REM AL1 9 0.278349 0.086007 0.301281 -61.00000 0.00506 0.00522 = REM 0.00552 -0.00009 0.00123 -0.00048 SI2 5 0.291091 0.173332 0.813011 71.00000 0.00583 0.00607 = 0.00593 0.00071 0.00173 -0.00023 REM AL2 9 0.291316 0.173588 0.811951 -71.00000 0.00538 0.00574 = REM 0.00539 0.00062 0.00178 -0.00001 REM REM O1 1 0.104668 0.090890 0.214666 11.00000 0.00907 0.01386 = 0.00877 -0.00124 0.00270 -0.00244 O2 1 0.120863 0.176035 0.735207 11.00000 0.00659 0.01134 = 0.01079 0.00159 0.00131 0.00099 REM O3 1 0.109317 0.000000 0.709817 80.50000 0.00857 0.01123 = 0.01014 0.00000 0.00164 0.00000 H3 2 0.204657 0.000000 0.754886 10.44300 0.13836 CL3 8 0.164975 0.000000 0.739666 -80.50000 0.00857 0.01123 = 0.01014 0.00000 0.00164 0.00000 REM O4 1 0.368669 0.249837 0.792069 11.00000 0.01375 0.00879 = 0.01238 0.00052 0.00547 -0.00207 O5 1 0.349266 0.138646 0.106722 11.00000 0.00971 0.01356 = 0.01006 0.00496 0.00129 0.00018 O6 1 0.343201 0.119194 0.605617 11.00000 0.00983 0.01485 = 0.01339 -0.00466 0.00323 0.00083 O7 1 0.335574 0.000000 0.287753 10.50000 0.01350 0.01351 = 0.02096 0.00000 0.00351 0.00000 REM A2M 10 0.500000 0.000000 0.000000 90.50000 0.08611 0.04214 = 0.11475 0.00000 0.09089 0.00000 A2 3 0.500000 -0.035375 0.000000 100.50000 0.02210 AM 3 0.583688 0.000000 0.101139 110.50000 -0.00100 REM MOLE 2 HKLF 4 REM MLD_1A_1_0m_b.res in C2 REM wR2 = 0.039788, GooF = S = 1.08356, Restrained GooF = 1.08329 for all data REM R1 = 0.015080 for 1682 Fo > 4sig(Fo) and 0.016546 for all 1788 data REM 123 parameters refined using 1 restraints END WGHT 0.0203 0.4382 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.492, deepest hole -0.282, 1-sigma level 0.073 Q1 1 0.0705 0.0910 0.5787 11.00000 0.05 0.49 Q2 1 0.5213 -0.0368 0.0901 11.00000 0.05 0.46 Q3 1 0.0713 0.0000 0.0541 10.50000 0.05 0.46 Q4 1 0.1946 0.1729 0.7701 11.00000 0.05 0.40 Q5 1 0.0464 0.2604 0.5818 11.00000 0.05 0.34 Q6 1 0.3157 0.1595 -0.0294 11.00000 0.05 0.33 Q7 1 0.3351 0.2122 0.8205 11.00000 0.05 0.33 Q8 1 0.1837 0.0895 0.2551 11.00000 0.05 0.32 Q9 1 0.0051 0.0000 0.1402 10.50000 0.05 0.32 Q10 1 0.0989 0.0000 0.8034 10.50000 0.05 0.29 Q11 1 0.3083 0.1083 0.4569 11.00000 0.05 0.28 Q12 1 0.3918 0.2313 0.6971 11.00000 0.05 0.28 Q13 1 0.0567 0.1783 0.0958 11.00000 0.05 0.26 Q14 1 0.2998 0.1483 0.6593 11.00000 0.05 0.26 Q15 1 0.3146 0.1213 0.2064 11.00000 0.05 0.25 Q16 1 0.3021 0.0389 0.2622 11.00000 0.05 0.23 Q17 1 0.0434 0.1380 0.1429 11.00000 0.05 0.21 Q18 1 0.0736 0.1748 0.6045 11.00000 0.05 0.21 Q19 1 0.3328 0.1094 0.0373 11.00000 0.05 0.21 Q20 1 0.0708 0.2966 0.6032 11.00000 0.05 0.20 ; _shelx_res_checksum 51218 _shelx_hkl_file ; -2 0 0 296.27 6.50 2 0 0 296.57 6.50 2 0 0 283.67 6.50 -2 0 0 302.07 6.50 4 0 0 595.54 13.20 -4 0 0 608.24 13.30 4 0 0 579.44 13.30 4 0 0 639.64 13.70 -4 0 0 595.64 13.40 6 0 0 2920.91 64.09 -6 0 0 2981.50 63.69 6 0 0 2952.90 63.89 -6 0 0 2940.41 63.49 6 0 0 3108.89 63.69 -8 0 0 2335.87 49.90 -8 0 0 2306.77 50.19 8 0 0 2297.47 49.90 8 0 0 2337.67 50.19 -10 0 0 1544.55 34.60 10 0 0 1568.04 34.60 12 0 0 43.90 2.60 -12 0 0 44.60 2.60 -14 0 0 940.31 22.60 14 0 0 938.31 22.50 1 -1 0 783.92 17.00 -1 -1 0 736.73 16.90 1 1 0 833.12 16.90 1 1 0 771.92 16.90 -3 -1 0 2841.42 66.49 3 -1 0 3004.80 66.89 3 -1 0 3000.50 67.19 3 -1 0 3188.08 66.79 -3 -1 0 3256.07 66.99 -3 1 0 3185.58 67.09 3 1 0 3115.19 67.39 -3 1 0 3084.69 66.49 3 1 0 3069.79 66.79 5 -1 0 460.25 11.30 5 -1 0 472.65 10.90 -5 -1 0 478.25 10.90 5 -1 0 494.65 10.90 -5 -1 0 487.35 10.90 5 1 0 492.35 10.70 -5 1 0 475.45 10.70 5 1 0 470.55 10.90 -5 1 0 483.75 11.00 5 1 0 496.35 11.30 -7 -1 0 1001.20 21.40 7 -1 0 962.10 21.50 7 -1 0 978.10 22.10 7 -1 0 927.31 21.30 -7 -1 0 954.70 21.50 7 1 0 958.70 21.20 -7 1 0 950.30 21.20 -7 1 0 990.90 21.60 7 1 0 959.00 21.50 -9 -1 0 188.88 5.30 -9 -1 0 188.68 5.10 9 -1 0 178.58 5.30 9 -1 0 176.48 5.10 9 1 0 186.68 5.40 -9 1 0 182.58 5.40 9 1 0 178.98 4.90 -11 -1 0 634.34 15.40 11 -1 0 637.84 15.50 11 1 0 654.13 15.60 11 1 0 636.84 14.80 -11 1 0 627.34 15.50 -13 -1 0 14.20 1.70 13 -1 0 24.80 2.30 -13 1 0 14.70 1.80 13 1 0 13.60 1.80 -2 -2 0 5.00 0.50 2 -2 0 5.70 0.50 2 -2 0 5.40 0.50 -2 -2 0 7.00 0.40 2 2 0 6.00 0.40 -2 2 0 6.90 0.50 2 2 0 5.90 0.30 2 2 0 5.00 0.40 4 -2 0 28.00 1.40 -4 -2 0 29.00 1.20 -4 -2 0 27.30 1.10 4 -2 0 26.90 1.20 4 -2 0 26.50 1.10 -4 2 0 26.40 1.20 -4 2 0 27.60 1.00 4 2 0 26.70 1.10 4 2 0 28.00 1.00 6 -2 0 73.39 2.80 6 -2 0 69.89 2.40 6 -2 0 67.99 2.30 -6 -2 0 70.59 2.30 -6 -2 0 62.99 2.30 6 2 0 70.79 2.10 -6 2 0 72.29 2.10 6 2 0 69.79 2.40 -6 2 0 73.89 2.50 8 -2 0 34.80 2.20 8 -2 0 36.90 1.80 -8 -2 0 34.20 1.80 8 -2 0 37.10 1.80 -8 -2 0 32.60 1.70 -8 2 0 36.10 1.50 -8 2 0 34.80 1.90 8 2 0 36.40 1.90 8 2 0 34.20 1.50 -10 -2 0 30.20 1.80 10 -2 0 26.20 1.80 10 -2 0 28.10 1.70 -10 -2 0 27.20 1.80 10 2 0 26.00 1.90 -10 2 0 28.60 1.90 10 2 0 24.50 1.50 12 -2 0 42.40 2.50 -12 -2 0 41.70 2.40 -12 2 0 44.20 2.60 12 2 0 39.50 2.50 -14 -2 0 54.19 3.10 14 -2 0 56.59 3.10 14 2 0 55.09 3.20 -14 2 0 55.49 3.10 1 -3 0 29.40 0.80 -1 -3 0 29.60 1.00 1 -3 0 30.70 1.00 -1 -3 0 30.60 0.80 -1 3 0 29.00 0.80 1 3 0 30.30 0.90 1 3 0 29.00 0.90 1 3 0 29.60 0.80 -1 3 0 29.20 0.90 -1 3 0 29.60 0.90 -3 -3 0 933.31 19.50 -3 -3 0 903.41 19.80 3 -3 0 889.01 19.80 3 -3 0 894.61 20.00 3 3 0 901.41 19.60 -3 3 0 881.61 19.30 -3 3 0 911.71 19.60 -3 3 0 936.61 19.80 3 3 0 924.21 19.50 3 3 0 909.21 19.50 -5 -3 0 489.85 11.40 5 -3 0 487.35 11.40 5 -3 0 514.55 11.30 5 -3 0 493.45 11.80 -5 -3 0 497.95 11.20 -5 3 0 501.85 10.90 -5 3 0 498.45 11.50 5 3 0 492.65 10.90 5 3 0 495.45 11.00 5 3 0 504.35 11.30 -7 -3 0 212.68 5.50 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0 44.50 1.90 6 4 0 46.30 1.60 6 4 0 46.80 1.90 8 -4 0 54.19 2.30 8 -4 0 54.99 2.80 -8 -4 0 55.79 2.40 8 -4 0 58.89 2.40 -8 -4 0 49.00 2.10 8 4 0 56.39 2.40 8 4 0 51.89 1.90 -8 4 0 55.79 2.40 8 4 0 51.79 1.80 10 -4 0 2.20 1.00 -10 -4 0 3.00 0.80 -10 -4 0 3.80 0.90 10 -4 0 1.80 0.80 10 -4 0 2.40 0.80 10 4 0 2.20 0.80 10 4 0 2.30 0.60 -10 4 0 1.20 0.70 -12 -4 0 32.10 2.10 12 -4 0 33.80 2.20 -12 4 0 33.40 2.30 12 4 0 32.10 2.30 14 -4 0 23.10 2.30 -14 4 0 22.90 2.30 14 4 0 22.20 2.40 1 -5 0 48.20 1.30 -1 -5 0 50.29 1.40 -1 5 0 49.80 1.40 -1 5 0 47.20 1.20 1 5 0 46.10 1.40 1 5 0 49.60 1.30 1 5 0 45.60 1.40 -1 5 0 48.30 1.40 -3 -5 0 743.33 16.50 3 -5 0 706.93 16.50 3 -5 0 754.12 16.60 -3 -5 0 748.63 16.10 3 5 0 767.12 16.00 -3 5 0 740.53 16.40 -3 5 0 734.33 16.20 3 5 0 759.82 16.10 -5 -5 0 63.39 2.40 -5 -5 0 66.39 2.00 5 -5 0 69.79 2.40 -5 5 0 68.99 2.40 -5 5 0 64.99 2.20 5 5 0 67.09 2.00 5 5 0 68.69 2.30 5 5 0 71.29 1.90 -7 -5 0 0.40 0.60 -7 -5 0 0.60 0.40 7 -5 0 0.70 0.60 7 -5 0 0.60 0.50 7 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8 -6 0 73.39 3.30 8 -6 0 80.39 3.00 -8 -6 0 75.99 2.60 -8 -6 0 75.79 3.00 8 -6 0 76.29 2.70 -8 6 0 68.09 2.90 8 6 0 77.79 2.50 8 6 0 74.99 2.90 10 -6 0 35.60 2.60 10 -6 0 32.50 2.00 -10 -6 0 39.20 2.30 -10 -6 0 34.90 1.90 10 -6 0 36.30 2.10 10 6 0 33.50 1.70 10 6 0 35.00 2.20 -10 6 0 36.10 2.20 12 -6 0 8.20 1.30 -12 -6 0 7.80 1.20 12 -6 0 9.70 1.80 12 6 0 7.90 1.50 -12 6 0 8.10 1.40 -14 6 0 0.00 1.00 14 6 0 0.60 1.00 1 -7 0 11.30 0.80 1 -7 0 11.50 0.60 -1 -7 0 11.90 0.80 -1 -7 0 11.40 0.60 -1 7 0 11.50 0.70 -1 7 0 11.60 0.50 1 7 0 12.30 0.70 1 7 0 10.70 0.60 -1 7 0 10.80 0.70 -3 -7 0 607.14 13.90 -3 -7 0 643.34 13.50 3 -7 0 622.64 14.00 3 -7 0 607.94 14.00 -3 7 0 617.44 13.80 3 7 0 633.14 13.40 -3 7 0 609.54 13.60 3 7 0 601.34 13.50 3 7 0 598.44 13.70 -3 7 0 625.24 13.50 5 -7 0 216.08 5.70 -5 -7 0 202.88 5.00 5 -7 0 218.38 5.90 5 7 0 207.78 5.10 5 7 0 215.78 4.90 -5 7 0 203.48 5.30 5 7 0 206.38 5.40 -5 7 0 204.98 5.50 -7 -7 0 79.89 3.10 -7 -7 0 83.29 2.70 7 -7 0 84.29 3.10 7 -7 0 85.19 3.40 7 -7 0 82.99 2.80 7 7 0 86.69 3.00 7 7 0 88.89 2.60 -7 7 0 79.79 3.10 -9 -7 0 427.56 10.60 -9 -7 0 406.06 9.90 9 -7 0 412.36 10.10 9 -7 0 387.36 10.40 9 -7 0 415.96 11.10 9 7 0 383.56 10.30 9 7 0 416.36 9.80 -9 7 0 423.86 10.50 11 -7 0 0.00 0.60 11 -7 0 0.00 0.70 11 -7 0 -0.70 0.80 -11 -7 0 0.20 0.60 -11 -7 0 0.00 0.70 -11 7 0 0.40 0.70 11 7 0 -0.20 0.70 -13 7 0 26.00 2.40 13 7 0 25.60 2.50 0 -8 0 117.79 3.10 0 -8 0 113.49 3.10 0 8 0 118.79 3.10 0 8 0 128.09 3.00 2 -8 0 68.49 1.80 2 -8 0 64.39 2.10 -2 -8 0 70.29 1.90 -2 -8 0 66.39 2.20 2 -8 0 66.89 2.30 2 8 0 67.49 1.80 2 8 0 66.79 2.10 -2 8 0 67.69 2.00 2 8 0 65.19 2.00 -2 8 0 68.39 1.80 -2 8 0 65.69 2.10 -4 -8 0 1136.99 24.90 -4 -8 0 1138.39 24.20 4 -8 0 1131.29 24.90 4 -8 0 1113.19 24.90 4 8 0 1116.69 24.10 -4 8 0 1122.79 24.70 4 8 0 1148.89 24.30 -4 8 0 1116.59 24.40 4 8 0 1079.69 24.50 6 -8 0 265.27 7.30 -6 -8 0 264.97 6.40 -6 -8 0 267.07 7.10 6 -8 0 267.47 7.10 -6 8 0 262.57 6.70 6 8 0 263.67 6.10 -6 8 0 273.57 7.00 6 8 0 267.37 6.40 6 8 0 260.37 6.80 8 -8 0 8.60 1.20 8 -8 0 6.00 1.20 -8 -8 0 8.00 1.20 -8 -8 0 8.70 0.90 8 -8 0 9.00 1.10 8 8 0 8.70 1.10 -8 8 0 10.40 1.30 -10 -8 0 425.26 10.90 -10 -8 0 414.46 10.30 10 -8 0 432.36 11.60 10 -8 0 438.86 10.60 10 -8 0 394.06 10.70 -10 8 0 418.86 10.90 10 8 0 409.86 10.80 10 8 0 400.06 10.10 -12 -8 0 144.59 5.20 12 -8 0 134.19 5.70 12 -8 0 140.69 5.00 12 -8 0 149.88 5.00 -12 8 0 141.69 5.20 12 8 0 145.79 5.30 -1 -9 0 309.07 7.10 1 -9 0 295.27 7.30 -1 -9 0 304.77 7.20 1 -9 0 305.37 7.00 -1 9 0 299.87 7.10 -1 9 0 302.57 7.10 1 9 0 304.17 7.10 1 9 0 314.87 6.90 -1 9 0 310.97 6.70 3 -9 0 93.09 3.00 -3 -9 0 93.09 2.50 -3 -9 0 92.19 3.00 3 -9 0 94.49 2.30 3 -9 0 93.69 3.00 -3 9 0 94.69 2.50 -3 9 0 97.69 2.70 3 9 0 97.79 2.80 3 9 0 89.99 2.60 -3 9 0 93.69 2.80 3 9 0 92.89 2.50 -5 -9 0 -0.20 0.30 -5 -9 0 0.30 0.50 5 -9 0 0.20 0.60 5 -9 0 -0.10 0.50 5 9 0 0.20 0.30 -5 9 0 -0.10 0.50 5 9 0 0.50 0.50 5 9 0 0.40 0.40 -5 9 0 0.20 0.30 -7 -9 0 755.12 16.60 7 -9 0 714.83 17.30 -7 -9 0 711.33 17.30 7 -9 0 743.43 17.70 -7 9 0 741.53 17.20 -7 9 0 740.33 16.90 7 9 0 750.02 17.10 7 9 0 770.92 16.70 9 -9 0 25.80 1.70 9 -9 0 25.10 2.20 9 -9 0 25.70 1.90 -9 -9 0 23.70 1.40 -9 -9 0 27.10 2.00 9 9 0 31.50 2.00 -9 9 0 27.50 1.90 9 9 0 25.70 1.50 11 -9 0 15.40 1.80 -11 -9 0 11.30 1.60 11 -9 0 12.10 1.40 11 -9 0 13.80 2.00 11 9 0 11.60 1.60 -11 9 0 13.10 1.70 13 -9 0 72.79 4.20 -13 9 0 73.39 3.70 13 9 0 83.69 3.90 0 -10 0 2278.77 48.90 0 -10 0 2241.78 48.10 0 10 0 2259.07 48.30 0 10 0 2222.78 48.50 2 -10 0 486.35 11.50 -2 -10 0 500.35 11.10 -2 -10 0 502.15 11.40 2 -10 0 491.15 11.30 2 -10 0 492.45 10.90 2 10 0 491.65 11.20 2 10 0 499.05 11.10 -2 10 0 493.65 10.70 -2 10 0 485.05 11.20 2 10 0 484.85 10.90 -2 10 0 491.05 11.10 -4 -10 0 984.00 21.40 4 -10 0 1006.50 22.30 -4 -10 0 974.60 22.20 4 -10 0 992.20 22.30 -4 10 0 1000.80 21.70 4 10 0 984.20 21.60 -4 10 0 992.10 22.00 4 10 0 969.00 21.90 6 -10 0 163.88 5.00 6 -10 0 158.78 5.10 -6 -10 0 158.08 4.20 -6 -10 0 170.78 5.00 -6 10 0 158.68 4.50 6 10 0 152.68 4.30 -6 10 0 158.88 4.80 6 10 0 157.08 4.60 -8 -10 0 264.67 6.80 8 -10 0 279.37 7.60 -8 -10 0 270.47 7.70 8 -10 0 274.07 7.10 8 -10 0 273.17 7.90 -8 10 0 264.67 7.50 8 10 0 259.37 7.30 8 10 0 264.97 6.80 10 -10 0 392.56 10.00 10 -10 0 392.16 10.50 -10 -10 0 397.26 10.60 10 -10 0 397.76 11.10 10 10 0 377.96 10.30 -10 10 0 390.46 10.40 12 -10 0 158.58 5.60 -12 -10 0 166.08 5.80 12 -10 0 163.38 6.40 -12 10 0 160.08 5.80 12 10 0 160.28 5.70 1 -11 0 3209.98 71.89 1 -11 0 3336.97 71.79 -1 -11 0 3220.48 71.99 -1 -11 0 3242.28 72.19 -1 11 0 3499.95 71.09 1 11 0 3373.06 71.99 -1 11 0 3363.46 71.79 -1 11 0 3448.95 71.89 1 11 0 3328.97 71.59 -3 -11 0 1750.62 38.90 3 -11 0 1763.12 38.80 -3 -11 0 1794.12 38.30 3 -11 0 1776.02 39.00 3 -11 0 1818.42 38.00 -3 11 0 1796.42 38.50 -3 11 0 1785.82 38.10 -3 11 0 1734.33 38.60 3 11 0 1810.22 38.60 3 11 0 1829.62 38.20 3 11 0 1782.92 38.40 -5 -11 0 7.50 0.70 -5 -11 0 7.00 0.60 -5 -11 0 6.50 1.00 5 -11 0 7.80 1.10 5 -11 0 8.70 1.20 5 11 0 7.10 0.80 5 11 0 7.30 0.90 -5 11 0 8.00 1.00 -5 11 0 7.10 0.80 7 -11 0 3646.74 78.19 -7 -11 0 3683.53 77.09 7 -11 0 3562.94 78.29 -7 -11 0 3386.36 78.09 7 11 0 3586.34 77.19 -7 11 0 3583.64 77.89 7 11 0 3795.62 77.79 -7 11 0 3692.93 77.49 9 -11 0 186.78 6.40 9 -11 0 196.78 5.60 -9 -11 0 198.28 6.20 9 -11 0 197.58 6.10 9 11 0 184.48 5.80 9 11 0 184.78 5.30 -9 11 0 188.58 6.00 11 -11 0 903.91 21.20 -11 -11 0 903.21 21.70 11 -11 0 864.41 22.10 11 -11 0 891.11 21.40 -11 11 0 873.41 21.50 11 11 0 952.80 21.60 -13 -11 0 120.39 4.90 13 -11 0 105.49 5.70 13 11 0 116.29 5.00 -13 11 0 124.79 6.00 0 -12 0 5181.48 113.39 0 -12 0 4957.00 113.09 0 12 0 5253.17 111.99 0 12 0 5486.75 113.79 2 -12 0 29.10 1.20 2 -12 0 29.00 1.60 -2 -12 0 29.70 1.30 -2 -12 0 28.00 1.50 2 -12 0 28.80 1.50 -2 12 0 26.00 1.40 2 12 0 28.60 1.40 2 12 0 30.30 1.20 -2 12 0 27.80 1.30 -4 -12 0 538.35 13.00 4 -12 0 544.05 13.00 4 -12 0 551.04 13.10 -4 -12 0 550.54 12.30 4 12 0 551.44 12.20 4 12 0 536.15 12.70 4 12 0 531.05 12.40 -4 12 0 553.74 12.60 -4 12 0 544.45 12.80 6 -12 0 4.80 1.00 -6 -12 0 4.20 0.60 6 -12 0 3.10 0.90 -6 -12 0 3.50 0.90 6 12 0 3.20 0.80 -6 12 0 3.00 0.60 -6 12 0 4.20 0.90 6 12 0 3.20 0.60 -8 -12 0 288.47 8.50 8 -12 0 317.57 8.90 8 -12 0 315.27 8.60 8 12 0 294.37 7.60 -8 12 0 301.07 7.90 -8 12 0 313.47 8.40 8 12 0 298.77 8.20 10 -12 0 690.83 17.20 10 -12 0 671.83 16.50 10 -12 0 695.93 17.70 -10 -12 0 698.33 17.40 -10 12 0 704.13 17.20 10 12 0 725.93 17.10 12 -12 0 94.99 4.70 -12 -12 0 102.29 4.50 12 -12 0 102.19 4.40 12 12 0 95.79 4.30 -12 12 0 92.89 4.20 1 -13 0 1.90 0.60 1 -13 0 2.40 0.50 -1 -13 0 2.60 0.60 -1 -13 0 1.70 0.50 1 13 0 1.80 0.40 -1 13 0 2.00 0.50 1 13 0 1.70 0.50 -1 13 0 2.70 0.60 3 -13 0 3.60 0.80 -3 -13 0 4.10 0.60 3 -13 0 3.80 0.50 -3 -13 0 4.20 0.80 3 -13 0 3.90 0.70 3 13 0 3.50 0.70 3 13 0 3.90 0.50 -3 13 0 4.10 0.60 -3 13 0 5.10 0.80 5 -13 0 129.39 4.40 5 -13 0 129.79 4.50 -5 13 0 130.89 4.20 5 13 0 134.29 3.90 5 13 0 127.39 4.10 5 13 0 140.19 3.80 -5 13 0 137.99 4.00 7 -13 0 95.79 3.80 7 -13 0 88.49 3.70 -7 -13 0 89.69 3.70 7 13 0 86.79 3.00 7 13 0 87.79 3.40 -7 13 0 87.39 3.10 -7 13 0 92.59 3.50 -9 -13 0 41.70 2.70 9 -13 0 47.00 2.30 9 -13 0 50.99 3.00 9 -13 0 45.70 2.70 9 13 0 47.20 2.20 -9 13 0 42.70 2.50 9 13 0 44.10 2.50 -11 -13 0 44.00 3.00 11 -13 0 51.39 3.40 11 -13 0 58.29 3.20 -11 13 0 46.80 2.90 11 13 0 51.89 3.00 13 -13 0 15.40 2.00 0 -14 0 81.89 2.70 0 -14 0 80.69 2.80 0 14 0 82.09 2.70 0 14 0 79.09 2.50 -2 -14 0 128.99 3.70 2 -14 0 130.89 4.20 2 -14 0 127.59 3.50 2 -14 0 128.49 3.90 -2 -14 0 127.39 4.00 -2 14 0 126.39 3.70 2 14 0 133.49 3.50 -2 14 0 128.69 3.80 2 14 0 135.69 3.90 -4 -14 0 27.10 1.30 4 -14 0 28.30 1.90 4 -14 0 28.10 1.80 -4 -14 0 30.40 1.90 -4 14 0 27.20 1.50 4 14 0 29.00 1.50 -4 14 0 27.10 1.70 4 14 0 24.50 1.60 4 14 0 27.60 1.50 -6 -14 0 30.40 2.10 6 -14 0 31.60 2.20 6 -14 0 29.40 2.10 -6 14 0 31.50 1.70 6 14 0 29.40 1.80 6 14 0 31.40 1.70 -6 14 0 27.10 1.80 8 -14 0 3.20 1.00 8 -14 0 2.90 1.00 -8 -14 0 1.70 0.90 -8 14 0 3.50 1.00 8 14 0 3.00 0.80 8 14 0 2.80 0.90 -8 14 0 3.00 0.80 -10 -14 0 44.00 2.90 10 -14 0 42.10 2.80 10 -14 0 38.50 2.90 10 14 0 38.90 2.60 -10 14 0 39.90 2.60 -12 -14 0 178.18 6.50 12 -14 0 177.68 6.90 12 -14 0 177.68 6.40 -12 14 0 175.18 6.30 12 14 0 183.98 6.40 -1 -15 0 74.39 2.60 1 -15 0 75.49 2.50 -1 -15 0 70.09 2.60 1 -15 0 68.49 2.80 1 15 0 68.19 2.30 -1 15 0 74.29 2.50 -1 15 0 70.49 2.50 1 15 0 69.39 2.50 -3 -15 0 21.70 1.30 3 -15 0 19.60 1.40 -3 -15 0 20.40 1.50 3 -15 0 20.90 1.70 -3 15 0 20.90 1.30 -3 15 0 20.20 1.40 3 15 0 21.90 1.40 3 15 0 19.70 1.20 5 -15 0 160.78 5.30 -5 -15 0 171.78 5.40 5 -15 0 167.88 5.40 5 15 0 171.18 5.00 -5 15 0 165.38 5.10 5 15 0 161.88 4.70 -5 15 0 170.18 4.80 7 -15 0 413.76 10.80 -7 -15 0 399.36 10.80 7 -15 0 396.56 10.80 7 15 0 395.76 10.30 -7 15 0 388.36 10.40 -7 15 0 404.96 10.10 7 15 0 409.96 9.90 9 -15 0 66.99 3.40 9 -15 0 67.69 3.60 -9 -15 0 65.09 3.40 9 15 0 65.19 2.80 9 15 0 64.69 3.10 -9 15 0 60.89 3.10 11 -15 0 16.80 2.10 -11 -15 0 18.30 2.20 11 -15 0 17.90 2.40 11 15 0 15.70 1.90 -11 15 0 14.70 1.90 0 -16 0 0.00 0.50 0 -16 0 0.70 0.50 0 16 0 -0.20 0.40 0 16 0 -0.30 0.40 2 -16 0 9.50 1.20 2 -16 0 7.50 0.80 2 -16 0 6.50 0.90 -2 -16 0 7.10 1.00 -2 -16 0 7.10 0.90 -2 16 0 7.30 0.90 -2 16 0 6.90 0.90 2 16 0 5.10 0.90 2 16 0 6.70 0.80 4 -16 0 453.45 11.70 -4 -16 0 467.75 11.60 4 -16 0 455.25 11.50 -4 16 0 465.35 11.10 -4 16 0 460.25 11.30 4 16 0 460.35 11.20 6 -16 0 51.29 2.90 -6 -16 0 56.99 2.90 6 -16 0 50.39 2.80 -6 16 0 58.79 2.50 -6 16 0 52.79 2.60 6 16 0 55.59 2.70 6 16 0 59.09 2.40 -8 -16 0 11.10 1.60 8 -16 0 9.00 1.50 8 -16 0 10.90 1.70 8 16 0 8.90 1.40 -8 16 0 10.00 1.40 -8 16 0 9.30 1.20 8 16 0 10.30 1.30 10 -16 0 114.99 5.10 -10 -16 0 108.09 4.90 10 -16 0 113.09 4.90 10 16 0 116.39 4.60 -10 16 0 117.39 4.70 1 -17 0 18.60 1.20 -1 -17 0 15.80 1.40 -1 -17 0 16.60 1.30 1 -17 0 18.70 1.60 -1 17 0 19.10 1.30 -1 17 0 17.50 1.30 1 17 0 17.80 1.20 1 17 0 16.80 1.30 -3 -17 0 62.59 2.50 3 -17 0 66.39 3.00 3 -17 0 65.19 2.70 -3 -17 0 65.09 2.80 3 17 0 63.49 2.60 -3 17 0 62.49 2.50 -3 17 0 63.49 2.60 -5 -17 0 0.10 0.60 5 -17 0 1.30 0.80 5 -17 0 0.90 0.80 -5 17 0 0.20 0.50 -5 17 0 4.20 0.80 5 17 0 1.30 0.70 -7 -17 0 44.00 2.70 7 -17 0 45.20 2.80 7 -17 0 39.40 2.60 7 17 0 42.70 2.50 7 17 0 43.10 2.10 -7 17 0 39.90 2.40 -7 17 0 38.70 2.10 9 -17 0 89.49 4.30 9 -17 0 89.69 4.20 -9 -17 0 92.79 4.30 9 17 0 90.29 3.90 -9 17 0 92.49 4.00 -11 -17 0 15.40 2.20 11 -17 0 17.10 2.30 11 -17 0 11.30 2.00 11 17 0 13.40 2.20 -11 17 0 15.70 2.00 0 -18 0 40.10 2.20 0 -18 0 40.80 2.00 0 18 0 47.30 2.00 0 18 0 42.50 2.00 -2 -18 0 170.38 5.20 2 -18 0 168.28 5.10 -2 -18 0 175.38 5.10 2 -18 0 172.98 5.50 -2 18 0 166.88 4.90 2 18 0 174.48 5.10 -2 18 0 173.88 5.00 4 -18 0 76.89 3.50 -4 -18 0 77.89 3.30 4 -18 0 73.79 3.20 -4 18 0 78.09 2.90 -4 18 0 75.39 3.00 4 18 0 72.19 3.00 6 -18 0 201.18 6.60 6 -18 0 207.68 6.60 -6 -18 0 199.58 6.50 -6 18 0 205.98 6.20 -6 18 0 206.08 5.90 6 18 0 203.98 6.20 8 -18 0 0.10 0.80 8 -18 0 0.10 0.90 -8 -18 0 0.90 0.90 8 18 0 0.10 0.70 -8 18 0 0.50 0.80 -10 -18 0 119.59 5.20 10 -18 0 115.89 5.10 10 -18 0 116.99 5.30 -10 18 0 117.29 4.80 10 18 0 126.09 4.90 -1 -19 0 14.40 1.50 -1 -19 0 18.40 1.40 1 -19 0 13.80 1.60 1 19 0 15.80 1.50 -1 19 0 16.70 1.40 -1 19 0 15.90 1.30 3 -19 0 172.78 5.80 -3 -19 0 182.08 5.60 3 -19 0 173.68 5.40 -3 19 0 175.98 5.20 -3 19 0 172.98 5.20 3 19 0 177.28 5.30 5 -19 0 9.40 1.40 5 -19 0 12.00 1.80 -5 -19 0 8.90 1.40 -5 19 0 9.80 1.20 -5 19 0 9.70 1.30 5 19 0 8.90 1.30 -7 -19 0 167.88 6.10 7 -19 0 178.48 6.20 7 -19 0 176.18 6.10 7 19 0 178.38 5.70 -7 19 0 168.78 5.70 -7 19 0 172.58 6.10 -9 -19 0 4.60 1.40 9 -19 0 5.20 1.50 9 -19 0 3.60 1.30 -9 19 0 3.00 1.10 9 19 0 5.00 1.20 0 -20 0 194.08 6.00 0 -20 0 190.58 5.60 0 20 0 194.98 5.60 2 -20 0 67.89 3.20 -2 -20 0 63.99 2.80 -2 -20 0 63.39 2.80 2 20 0 59.09 2.70 -2 20 0 66.39 2.70 -2 20 0 63.09 2.60 -4 -20 0 186.58 6.10 4 -20 0 193.98 6.40 4 -20 0 189.88 6.00 -4 20 0 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122.69 4.70 10 -12 3 3.80 1.20 -10 -12 -3 3.00 1.30 10 12 3 3.30 1.20 -10 12 -3 2.10 1.10 -13 -13 3 2.10 1.00 -13 -13 3 5.20 1.30 -13 13 3 4.20 1.60 13 13 -3 1.90 1.10 11 -13 -3 0.20 0.90 11 -13 -3 3.40 1.40 -11 -13 3 3.40 1.10 -11 -13 3 2.20 0.90 -11 13 3 1.50 0.90 11 13 -3 3.80 1.00 11 13 -3 2.90 1.00 9 -13 -3 12.50 1.80 -9 -13 3 13.00 1.70 9 -13 -3 17.70 1.90 9 13 -3 11.70 1.40 9 13 -3 12.50 1.40 9 13 -3 10.90 1.40 -9 13 3 12.40 1.60 -9 13 3 10.90 1.40 7 -13 -3 200.88 6.60 7 -13 -3 219.28 6.40 -7 -13 3 207.08 6.50 -7 13 3 203.98 6.20 7 13 -3 211.38 5.90 7 13 -3 204.28 5.80 7 13 -3 211.08 6.00 -7 13 3 210.28 5.90 -5 -13 3 145.89 4.90 5 -13 -3 144.89 4.70 -5 13 3 149.99 4.70 -5 13 3 148.99 4.30 5 13 -3 148.29 4.40 5 13 -3 148.19 4.50 5 13 -3 149.19 4.20 3 -13 -3 110.09 3.80 3 -13 -3 114.09 3.40 -3 -13 3 111.89 3.90 3 13 -3 115.89 3.20 3 13 -3 109.49 3.50 3 13 -3 111.69 3.60 -3 13 3 112.49 3.70 1 -13 -3 0.40 0.50 1 -13 -3 0.30 0.50 -1 -13 3 1.00 0.50 -1 -13 3 1.60 0.60 1 13 -3 0.30 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16.70 -1 -3 -4 65.89 2.10 -1 -3 -4 66.89 2.50 -1 -3 -4 65.69 2.80 1 -3 4 64.49 2.60 1 -3 4 66.79 2.70 1 3 4 65.59 2.10 1 3 4 61.59 2.50 -1 3 -4 65.89 2.60 -1 3 -4 70.19 2.40 3 -3 4 2.40 0.70 -3 -3 -4 1.60 0.70 -3 -3 -4 1.50 0.70 -3 3 -4 1.50 0.70 -3 3 -4 2.40 0.70 -3 3 -4 0.60 0.50 3 3 4 1.80 0.60 5 -3 4 17.60 1.80 -5 -3 -4 18.70 1.80 -5 -3 -4 17.80 1.80 -5 3 -4 16.70 1.60 5 3 4 20.40 1.60 -5 3 -4 19.20 1.80 -5 3 -4 18.80 1.50 7 -3 4 12.30 1.70 -7 -3 -4 14.40 1.70 7 3 4 13.40 1.60 -7 3 -4 17.10 1.70 -7 3 -4 15.70 1.60 -7 3 -4 14.00 1.80 -9 -3 -4 24.90 2.40 9 -3 4 24.30 2.40 9 3 4 21.60 2.20 14 -4 -4 93.69 4.60 -14 -4 4 98.59 4.50 14 -4 -4 101.59 4.80 14 4 -4 103.89 4.60 14 4 -4 98.49 4.20 -14 4 4 90.09 4.60 12 -4 -4 16.30 2.10 -12 -4 4 19.50 2.00 12 -4 -4 13.20 1.70 12 4 -4 13.60 1.60 12 4 -4 17.20 1.90 -12 4 4 16.60 1.90 10 -4 -4 2.10 1.00 10 -4 -4 3.50 0.90 -10 -4 4 2.90 0.90 -10 -4 4 2.00 0.80 10 4 -4 5.10 1.10 10 4 -4 1.70 0.70 -10 4 4 1.90 0.80 -8 -4 4 23.20 1.70 8 -4 -4 21.80 1.70 8 -4 -4 23.00 1.70 8 -4 -4 22.50 1.40 -8 -4 4 18.90 1.50 8 4 -4 22.10 1.50 -8 4 4 22.90 1.60 8 4 -4 20.90 1.50 -6 -4 4 1033.60 24.00 6 -4 -4 1098.49 23.60 6 -4 -4 1016.40 24.00 -6 -4 4 1071.29 23.80 6 4 -4 1056.09 23.50 -6 4 4 1057.69 23.80 -6 4 4 1063.49 23.50 6 4 -4 1076.29 23.50 -6 4 4 1068.19 23.60 -4 -4 4 221.88 6.20 -4 -4 4 224.08 5.50 4 4 -4 225.18 5.50 -4 4 4 216.08 5.60 -4 4 4 226.88 5.90 -4 4 4 222.78 5.80 -4 4 4 223.68 5.90 4 4 -4 220.78 5.60 4 4 -4 230.38 6.00 -2 -4 4 48.60 1.90 2 -4 -4 45.10 1.60 -2 -4 4 51.09 2.20 2 -4 -4 44.60 2.00 2 -4 -4 41.90 1.80 2 4 -4 39.30 1.50 -2 4 4 48.00 1.80 -2 4 4 47.00 2.00 2 4 -4 43.00 1.90 0 -4 4 262.57 6.70 0 -4 4 260.77 6.90 0 -4 -4 249.38 6.50 0 -4 -4 260.97 6.00 0 -4 -4 250.07 6.90 0 4 -4 254.67 6.70 0 4 -4 250.87 6.50 0 4 4 252.87 6.70 0 4 -4 264.57 5.90 0 4 4 254.17 6.20 2 -4 4 14.30 1.40 -2 -4 -4 11.30 1.30 -2 -4 -4 13.00 1.30 2 -4 4 12.60 1.40 2 4 4 10.90 0.90 2 4 4 11.90 1.30 -2 4 -4 13.70 1.20 -2 4 -4 12.80 1.30 -4 -4 -4 11.60 1.40 -4 -4 -4 10.30 1.40 4 -4 4 9.00 1.30 -4 4 -4 10.40 1.30 4 4 4 9.80 1.20 -4 4 -4 10.20 1.30 -4 4 -4 9.40 1.10 -6 -4 -4 4.80 1.20 6 -4 4 4.60 1.10 6 4 4 4.30 1.00 -6 4 -4 4.40 0.90 -6 4 -4 4.10 1.00 -6 4 -4 3.30 1.00 -8 -4 -4 101.99 4.40 8 -4 4 113.59 4.60 -8 4 -4 108.79 4.10 8 4 4 109.49 4.30 -10 -4 -4 79.09 4.00 10 -4 4 79.39 4.00 10 4 4 75.59 3.70 13 -5 -4 44.50 2.80 13 -5 -4 39.80 3.10 -13 -5 4 37.70 2.60 -13 5 4 43.40 2.80 13 5 -4 38.50 2.70 13 5 -4 42.40 2.60 11 -5 -4 24.80 2.30 -11 -5 4 22.70 1.90 11 -5 -4 21.80 2.00 11 5 -4 24.00 2.00 11 5 -4 21.00 1.90 -11 5 4 26.50 2.10 -9 -5 4 58.49 2.80 -9 -5 4 59.19 2.70 9 -5 -4 57.19 3.00 9 -5 -4 52.89 2.70 9 5 -4 58.09 2.50 -9 5 4 60.89 2.70 9 5 -4 56.59 2.60 7 -5 -4 60.99 2.40 7 -5 -4 59.99 2.70 -7 -5 4 58.69 2.50 -7 -5 4 62.49 2.70 7 5 -4 63.09 2.40 -7 5 4 57.29 2.40 7 5 -4 61.39 2.40 -7 5 4 60.79 2.60 -5 -5 4 91.09 3.40 -5 5 4 89.89 3.00 -5 5 4 95.19 3.00 5 5 -4 95.19 2.90 5 5 -4 94.89 2.80 -5 5 4 93.79 3.20 -5 5 4 92.69 3.10 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1.10 0 -8 -4 110.49 3.40 0 -8 4 115.49 3.80 0 -8 -4 112.49 3.80 0 -8 4 109.99 3.60 0 8 -4 105.39 3.60 0 8 -4 106.89 3.60 0 8 4 112.79 3.70 0 8 4 118.69 3.50 -2 -8 -4 2.50 0.70 -2 -8 -4 1.60 0.70 2 -8 4 4.00 0.90 2 -8 4 3.20 0.80 2 8 4 2.30 0.60 -2 8 -4 2.20 0.70 2 8 4 2.70 0.80 -2 8 -4 2.90 0.80 4 -8 4 70.99 3.20 -4 -8 -4 73.39 3.30 4 8 4 67.69 3.00 -4 8 -4 70.59 2.90 4 8 4 71.49 2.70 -4 8 -4 64.69 2.90 -4 8 -4 75.19 3.10 -6 -8 -4 411.46 11.10 6 -8 4 397.56 11.10 -6 8 -4 413.86 11.00 6 8 4 393.46 10.60 -6 8 -4 414.66 10.50 -6 8 -4 411.16 10.70 8 -8 4 79.69 4.00 -8 -8 -4 84.39 4.00 -8 8 -4 80.09 3.70 8 8 4 76.09 3.50 -10 -8 -4 29.30 4.40 -10 8 -4 27.80 2.40 13 -9 -4 8.80 1.60 13 -9 -4 9.30 1.80 -13 -9 4 12.20 1.80 -13 9 4 9.50 1.70 13 9 -4 8.30 1.60 13 9 -4 9.20 1.50 -11 -9 4 279.17 8.10 11 -9 -4 266.87 7.90 11 -9 -4 255.17 8.50 -11 -9 4 264.67 7.80 11 9 -4 258.07 7.50 11 9 -4 247.88 7.60 -11 9 4 265.97 7.90 9 -9 -4 2.80 1.00 9 -9 -4 2.00 0.80 -9 -9 4 2.80 1.00 -9 -9 4 2.00 0.80 9 9 -4 2.90 0.80 -9 9 4 2.00 0.80 9 9 -4 3.40 0.90 -9 9 4 3.40 1.00 7 -9 -4 46.20 2.60 -7 -9 4 49.50 2.60 7 -9 -4 49.00 2.30 7 9 -4 45.60 2.10 -7 9 4 46.50 2.20 -7 9 4 44.30 2.40 7 9 -4 47.80 2.30 7 9 -4 48.70 2.20 5 -9 -4 191.48 5.40 -5 -9 4 181.48 5.70 5 9 -4 183.18 5.40 -5 9 4 175.98 5.40 5 9 -4 194.28 5.20 -5 9 4 188.58 5.00 5 9 -4 187.48 4.90 -3 -9 4 8.50 1.20 3 -9 -4 8.60 1.00 -3 -9 4 10.10 0.90 3 9 -4 7.00 0.80 -3 9 4 9.20 1.10 -3 9 4 9.00 1.10 3 9 -4 8.20 1.00 -1 -9 4 244.88 6.40 1 -9 -4 239.78 6.00 1 -9 -4 242.28 6.60 -1 -9 4 243.58 6.70 1 9 -4 245.98 6.50 -1 9 4 241.58 6.30 1 9 -4 234.68 6.50 -1 9 4 236.28 6.60 1 9 -4 241.68 6.00 1 -9 4 10.20 1.30 1 -9 4 9.70 1.20 -1 -9 -4 8.40 1.20 -1 -9 -4 10.00 1.10 1 9 4 10.80 1.10 1 9 4 8.70 1.10 -1 9 -4 9.50 1.10 -1 9 -4 9.20 1.10 -3 -9 -4 158.68 5.30 3 -9 4 167.38 5.30 3 -9 4 159.38 5.00 3 9 4 151.98 5.00 3 9 4 158.68 4.60 -3 9 -4 154.88 5.00 -3 9 -4 170.78 5.10 -5 -9 -4 3.40 1.10 5 -9 4 1.00 0.80 -5 9 -4 1.00 0.70 5 9 4 1.40 0.60 5 9 4 0.20 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1 -1 -8 62.29 3.60 6 -2 -8 7.90 1.60 -6 -2 8 13.50 2.30 6 2 -8 10.90 1.80 4 -2 -8 1.20 1.00 4 2 -8 0.70 0.90 4 2 -8 1.20 1.40 -2 -2 8 21.20 2.20 2 -2 -8 21.20 2.30 -2 2 8 21.20 2.30 2 2 -8 19.50 2.90 5 -3 -8 83.49 4.20 5 3 -8 90.59 4.70 3 -3 -8 31.50 3.50 -3 3 8 34.40 2.60 3 3 -8 37.60 3.70 -1 -3 8 1.10 1.10 4 -4 -8 154.48 6.10 -4 4 8 158.88 5.70 5 -5 -8 50.49 3.30 -3 5 8 5.00 1.60 4 -6 -8 20.40 2.40 -4 6 8 21.30 2.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 133