data_MLON_G_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 H1.06 Ca1.99 Cl0.94 Fe3.43 K0.60 Mg1.57 Na0.29 O23.06 Si7.71' _chemical_formula_weight 959.55 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 9.9317(4) _cell_length_b 18.2906(8) _cell_length_c 5.3701(2) _cell_angle_alpha 90 _cell_angle_beta 104.8090(10) _cell_angle_gamma 90 _cell_volume 943.11(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4819 _cell_measurement_theta_min 2.227 _cell_measurement_theta_max 33.304 _exptl_crystal_description equant _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.379 _exptl_crystal_F_000 944 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.201 _exptl_crystal_size_mid 0.169 _exptl_crystal_size_min 0.149 _exptl_absorpt_coefficient_mu 4.079 _shelx_estimated_absorpt_T_min 0.494 _shelx_estimated_absorpt_T_max 0.582 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5885 _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 8398 _diffrn_reflns_av_unetI/netI 0.0093 _diffrn_reflns_av_R_equivalents 0.0122 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.227 _diffrn_reflns_theta_max 33.425 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.949 _diffrn_measured_fraction_theta_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.949 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.949 _diffrn_reflns_point_group_measured_fraction_full 0.986 _reflns_number_total 1800 _reflns_number_gt 1674 _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^)+(0.0160P)^2^+1.0277P] 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 none _refine_ls_extinction_coef . _refine_ls_number_reflns 1800 _refine_ls_number_parameters 122 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0196 _refine_ls_R_factor_gt 0.0169 _refine_ls_wR_factor_ref 0.0406 _refine_ls_wR_factor_gt 0.0398 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_restrained_S_all 1.728 _refine_ls_shift/su_max 2.159 _refine_ls_shift/su_mean 0.041 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 0.0854(5) 0.500000 0.00866(12) Uani 0.235(3) 2 d S T P . . FeM1 Fe 0.000000 0.09534(4) 0.500000 0.00866(12) Uani 0.765(3) 2 d S T P . . MgM2 Mg 0.000000 0.17884(2) 0.000000 0.00618(9) Uani 0.457(3) 2 d S T P . . FeM2 Fe 0.000000 0.17884(2) 0.000000 0.00618(9) Uani 0.543(3) 2 d S T P . . MgM3 Mg 0.000000 0.000000 0.000000 0.00825(10) Uani 0.165(4) 4 d S T P . . FeM3 Fe 0.000000 0.000000 0.000000 0.00825(10) Uani 0.835(4) 4 d S T P . . M4 Ca 0.000000 0.28026(4) 0.500000 0.01153(11) Uani 0.990(3) 2 d S T P . . M4' Fe 0.000000 0.253(3) 0.500000 0.011(8) Uiso 0.010(3) 2 d S . P . . Si1 Si 0.27882(3) 0.08563(2) 0.30010(6) 0.00717(9) Uani 0.959(2) 1 d . . P . . Si2 Si 0.29130(3) 0.17296(2) 0.80991(5) 0.00617(9) Uani 0.976(2) 1 d . . P . . O1 O 0.10444(8) 0.09038(4) 0.21518(15) 0.01097(15) Uani 1 1 d . . . . . O2 O 0.12140(8) 0.17703(4) 0.73272(15) 0.01103(15) Uani 1 1 d . . . . . O3 O 0.1097(4) 0.000000 0.7056(5) 0.0097(3) Uani 0.527(3) 2 d DS T P . . H3 H -0.1(2) 0.000000 0.61(6) 2.0(12) Uiso 0.527 2 d DS . P . . Cl3 Cl 0.16384(12) 0.000000 0.73508(16) 0.0097(3) Uani 0.473(3) 2 d S T P . . O4 O 0.36858(9) 0.24940(4) 0.79431(15) 0.01207(15) Uani 1 1 d . . . . . O5 O 0.34756(8) 0.13626(5) 0.09820(14) 0.01247(15) Uani 1 1 d . . . . . O6 O 0.34360(8) 0.12227(5) 0.59557(15) 0.01301(15) Uani 1 1 d . . . . . O7 O 0.33598(13) 0.000000 0.2985(2) 0.0167(2) Uani 1 2 d S T P . . A2M K 0.500000 0.000000 0.000000 0.053(2) Uani 0.61(2) 4 d S T P . . A2 Na 0.500000 -0.030(3) 0.000000 0.032(8) Uiso 0.052(11) 2 d S . P . . AM Na 0.548(3) 0.000000 0.111(6) 0.065(11) Uiso 0.089(13) 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 0.00934(13) 0.0105(3) 0.00665(12) 0.000 0.00299(8) 0.000 FeM1 0.00934(13) 0.0105(3) 0.00665(12) 0.000 0.00299(8) 0.000 MgM2 0.00676(14) 0.00520(13) 0.00676(13) 0.000 0.00204(9) 0.000 FeM2 0.00676(14) 0.00520(13) 0.00676(13) 0.000 0.00204(9) 0.000 MgM3 0.00973(16) 0.00556(15) 0.00838(16) 0.000 0.00036(11) 0.000 FeM3 0.00973(16) 0.00556(15) 0.00838(16) 0.000 0.00036(11) 0.000 M4 0.01372(15) 0.0094(3) 0.01397(15) 0.000 0.00809(11) 0.000 Si1 0.00748(14) 0.00638(13) 0.00751(14) -0.00023(9) 0.00164(9) -0.00053(9) Si2 0.00676(14) 0.00573(13) 0.00617(13) 0.00044(8) 0.00196(9) -0.00030(9) O1 0.0108(3) 0.0125(3) 0.0098(3) -0.0008(2) 0.0032(3) -0.0016(3) O2 0.0082(3) 0.0126(3) 0.0118(3) 0.0011(3) 0.0017(2) 0.0010(3) O3 0.0097(5) 0.0098(3) 0.0096(3) 0.000 0.0026(3) 0.000 Cl3 0.0097(5) 0.0098(3) 0.0096(3) 0.000 0.0026(3) 0.000 O4 0.0149(3) 0.0093(3) 0.0130(3) -0.0003(3) 0.0054(3) -0.0022(3) O5 0.0112(3) 0.0143(4) 0.0114(3) 0.0047(3) 0.0018(3) 0.0002(3) O6 0.0116(3) 0.0143(4) 0.0134(3) -0.0039(3) 0.0038(3) 0.0002(3) O7 0.0140(5) 0.0146(5) 0.0212(6) 0.000 0.0042(4) 0.000 A2M 0.065(3) 0.031(2) 0.089(4) 0.000 0.069(3) 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 O3 2.057(7) 5_556 ? MgM1 O3 2.057(7) . ? MgM1 O1 2.0578(9) 2_556 ? MgM1 O1 2.0578(9) . ? MgM1 O2 2.248(7) . ? MgM1 O2 2.248(7) 2_556 ? MgM1 Cl3 2.373(6) 5_556 ? MgM1 Cl3 2.373(6) . ? FeM1 O1 2.0578(8) 2_556 ? FeM1 O1 2.0578(8) . ? FeM1 O2 2.1161(10) . ? FeM1 O2 2.1161(10) 2_556 ? FeM1 O3 2.198(2) 5_556 ? FeM1 O3 2.198(2) . ? FeM1 Cl3 2.4964(10) 5_556 ? FeM1 Cl3 2.4964(10) . ? MgM2 O4 1.9773(8) 7_556 ? MgM2 O4 1.9773(8) 8_454 ? MgM2 O2 2.0975(8) 2_556 ? MgM2 O2 2.0975(8) 1_554 ? MgM2 O1 2.1015(8) 2 ? MgM2 O1 2.1015(8) . ? MgM3 O1 2.1287(8) 5 ? MgM3 O1 2.1286(8) 6 ? MgM3 O1 2.1286(8) 2 ? MgM3 O1 2.1287(8) . ? MgM3 O3 2.137(3) 5_556 ? MgM3 O3 2.137(3) 1_554 ? MgM3 Cl3 2.4197(9) 5_556 ? MgM3 Cl3 2.4197(9) 1_554 ? FeM3 O1 2.1287(8) 5 ? FeM3 O1 2.1286(8) 6 ? FeM3 O1 2.1286(8) 2 ? FeM3 O1 2.1287(8) . ? FeM3 O3 2.137(3) 5_556 ? FeM3 O3 2.137(3) 1_554 ? FeM3 Cl3 2.4197(9) 5_556 ? FeM3 Cl3 2.4197(9) 1_554 ? M4 M4' 0.51(5) . ? M4 O4 2.3559(8) 7_556 ? M4 O4 2.3559(8) 8_455 ? M4 O2 2.4104(10) . ? M4 O2 2.4104(10) 2_556 ? M4 O6 2.5024(10) 7_556 ? M4 O6 2.5024(10) 8_455 ? M4 O5 2.7585(9) 7_556 ? M4' O2 2.04(4) . ? M4' O2 2.04(4) 2_556 ? M4' O4 2.2929(12) 8_455 ? M4' O4 2.2929(12) 7_556 ? Si1 O7 1.6668(5) . ? Si1 O1 1.6766(9) . ? Si1 O6 1.6908(8) . ? Si1 O5 1.6963(8) . ? Si2 O4 1.6073(8) . ? Si2 O2 1.6332(8) . ? Si2 O5 1.6484(8) 1_556 ? Si2 O6 1.6613(8) . ? O3 Cl3 0.520(3) . ? Cl3 AM 2.77(3) 5_656 ? Cl3 A2M 3.2776(12) 1_556 ? Cl3 A2 3.323(9) 5_656 ? Cl3 A2 3.323(8) 1_556 ? O5 A2 2.60(4) 5_655 ? O5 A2M 3.0314(8) . ? O6 AM 2.79(2) 5_656 ? O6 A2 2.87(3) 5_656 ? O6 A2M 3.2259(8) 1_556 ? O7 AM 2.55(3) . ? O7 A2M 2.5608(12) . ? O7 A2 2.619(11) . ? O7 A2 2.619(11) 5_655 ? O7 AM 2.73(3) 5_655 ? A2M A2 0.55(5) . ? A2M A2 0.55(5) 5_655 ? A2M AM 0.66(4) . ? A2M AM 0.66(4) 5_655 ? A2 AM 0.86(5) . ? A2 AM 0.86(5) 5_655 ? A2 A2 1.10(10) 5_655 ? AM AM 1.32(7) 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 O3 MgM1 O3 81.2(3) 5_556 . ? O3 MgM1 O1 97.7(2) 5_556 2_556 ? O3 MgM1 O1 86.16(18) . 2_556 ? O3 MgM1 O1 86.16(18) 5_556 . ? O3 MgM1 O1 97.7(2) . . ? O1 MgM1 O1 174.9(5) 2_556 . ? O3 MgM1 O2 178.7(3) 5_556 . ? O3 MgM1 O2 97.62(7) . . ? O1 MgM1 O2 81.62(17) 2_556 . ? O1 MgM1 O2 94.6(2) . . ? O3 MgM1 O2 97.62(7) 5_556 2_556 ? O3 MgM1 O2 178.7(3) . 2_556 ? O1 MgM1 O2 94.6(2) 2_556 2_556 ? O1 MgM1 O2 81.62(17) . 2_556 ? O2 MgM1 O2 83.6(3) . 2_556 ? O3 MgM1 Cl3 10.74(8) 5_556 5_556 ? O3 MgM1 Cl3 89.0(3) . 5_556 ? O1 MgM1 Cl3 90.99(16) 2_556 5_556 ? O1 MgM1 Cl3 92.36(16) . 5_556 ? O2 MgM1 Cl3 169.7(2) . 5_556 ? O2 MgM1 Cl3 89.86(3) 2_556 5_556 ? O3 MgM1 Cl3 89.0(3) 5_556 . ? O3 MgM1 Cl3 10.74(8) . . ? O1 MgM1 Cl3 92.36(16) 2_556 . ? O1 MgM1 Cl3 90.99(16) . . ? O2 MgM1 Cl3 89.86(3) . . ? O2 MgM1 Cl3 169.7(2) 2_556 . ? Cl3 MgM1 Cl3 97.7(3) 5_556 . ? O1 FeM1 O1 174.95(6) 2_556 . ? O1 FeM1 O2 84.92(3) 2_556 . ? O1 FeM1 O2 98.67(3) . . ? O1 FeM1 O2 98.67(3) 2_556 2_556 ? O1 FeM1 O2 84.92(3) . 2_556 ? O2 FeM1 O2 90.16(5) . 2_556 ? O1 FeM1 O3 93.39(8) 2_556 5_556 ? O1 FeM1 O3 82.58(8) . 5_556 ? O2 FeM1 O3 172.40(7) . 5_556 ? O2 FeM1 O3 97.42(7) 2_556 5_556 ? O1 FeM1 O3 82.58(8) 2_556 . ? O1 FeM1 O3 93.39(8) . . ? O2 FeM1 O3 97.42(7) . . ? O2 FeM1 O3 172.40(7) 2_556 . ? O3 FeM1 O3 75.01(14) 5_556 . ? O1 FeM1 Cl3 87.58(3) 2_556 5_556 ? O1 FeM1 Cl3 88.89(3) . 5_556 ? O2 FeM1 Cl3 172.40(3) . 5_556 ? O2 FeM1 Cl3 89.73(3) 2_556 5_556 ? O3 FeM1 Cl3 10.45(7) 5_556 5_556 ? O3 FeM1 Cl3 82.83(9) . 5_556 ? O1 FeM1 Cl3 88.89(3) 2_556 . ? O1 FeM1 Cl3 87.58(3) . . ? O2 FeM1 Cl3 89.73(3) . . ? O2 FeM1 Cl3 172.40(3) 2_556 . ? O3 FeM1 Cl3 82.83(9) 5_556 . ? O3 FeM1 Cl3 10.45(7) . . ? Cl3 FeM1 Cl3 91.38(4) 5_556 . ? O4 MgM2 O4 96.81(5) 7_556 8_454 ? O4 MgM2 O2 92.35(3) 7_556 2_556 ? O4 MgM2 O2 88.85(3) 8_454 2_556 ? O4 MgM2 O2 88.85(3) 7_556 1_554 ? O4 MgM2 O2 92.35(3) 8_454 1_554 ? O2 MgM2 O2 178.19(5) 2_556 1_554 ? O4 MgM2 O1 168.77(3) 7_556 2 ? O4 MgM2 O1 92.37(3) 8_454 2 ? O2 MgM2 O1 94.29(3) 2_556 2 ? O2 MgM2 O1 84.31(3) 1_554 2 ? O4 MgM2 O1 92.37(3) 7_556 . ? O4 MgM2 O1 168.77(3) 8_454 . ? O2 MgM2 O1 84.31(3) 2_556 . ? O2 MgM2 O1 94.29(3) 1_554 . ? O1 MgM2 O1 79.31(4) 2 . ? O1 MgM3 O1 78.10(4) 5 6 ? O1 MgM3 O1 101.90(4) 5 2 ? O1 MgM3 O1 180.00(3) 6 2 ? O1 MgM3 O1 180.0 5 . ? O1 MgM3 O1 101.90(4) 6 . ? O1 MgM3 O1 78.10(4) 2 . ? O1 MgM3 O3 97.58(6) 5 5_556 ? O1 MgM3 O3 82.42(6) 6 5_556 ? O1 MgM3 O3 97.58(6) 2 5_556 ? O1 MgM3 O3 82.43(6) . 5_556 ? O1 MgM3 O3 82.42(6) 5 1_554 ? O1 MgM3 O3 97.58(6) 6 1_554 ? O1 MgM3 O3 82.42(6) 2 1_554 ? O1 MgM3 O3 97.57(6) . 1_554 ? O3 MgM3 O3 180.00(15) 5_556 1_554 ? O1 MgM3 Cl3 90.66(3) 5 5_556 ? O1 MgM3 Cl3 89.34(3) 6 5_556 ? O1 MgM3 Cl3 90.66(3) 2 5_556 ? O1 MgM3 Cl3 89.34(3) . 5_556 ? O3 MgM3 Cl3 11.03(8) 5_556 5_556 ? O3 MgM3 Cl3 168.97(8) 1_554 5_556 ? O1 MgM3 Cl3 89.34(3) 5 1_554 ? O1 MgM3 Cl3 90.66(3) 6 1_554 ? O1 MgM3 Cl3 89.34(3) 2 1_554 ? O1 MgM3 Cl3 90.66(3) . 1_554 ? O3 MgM3 Cl3 168.97(8) 5_556 1_554 ? O3 MgM3 Cl3 11.03(8) 1_554 1_554 ? Cl3 MgM3 Cl3 180.00(3) 5_556 1_554 ? O1 FeM3 O1 78.10(4) 5 6 ? O1 FeM3 O1 101.90(4) 5 2 ? O1 FeM3 O1 180.00(3) 6 2 ? O1 FeM3 O1 180.0 5 . ? O1 FeM3 O1 101.90(4) 6 . ? O1 FeM3 O1 78.10(4) 2 . ? O1 FeM3 O3 97.58(6) 5 5_556 ? O1 FeM3 O3 82.42(6) 6 5_556 ? O1 FeM3 O3 97.58(6) 2 5_556 ? O1 FeM3 O3 82.43(6) . 5_556 ? O1 FeM3 O3 82.42(6) 5 1_554 ? O1 FeM3 O3 97.58(6) 6 1_554 ? O1 FeM3 O3 82.42(6) 2 1_554 ? O1 FeM3 O3 97.57(6) . 1_554 ? O3 FeM3 O3 180.00(15) 5_556 1_554 ? O1 FeM3 Cl3 90.66(3) 5 5_556 ? O1 FeM3 Cl3 89.34(3) 6 5_556 ? O1 FeM3 Cl3 90.66(3) 2 5_556 ? O1 FeM3 Cl3 89.34(3) . 5_556 ? O3 FeM3 Cl3 11.03(8) 5_556 5_556 ? O3 FeM3 Cl3 168.97(8) 1_554 5_556 ? O1 FeM3 Cl3 89.34(3) 5 1_554 ? O1 FeM3 Cl3 90.66(3) 6 1_554 ? O1 FeM3 Cl3 89.34(3) 2 1_554 ? O1 FeM3 Cl3 90.66(3) . 1_554 ? O3 FeM3 Cl3 168.97(8) 5_556 1_554 ? O3 FeM3 Cl3 11.03(8) 1_554 1_554 ? Cl3 FeM3 Cl3 180.00(3) 5_556 1_554 ? M4' M4 O4 76.69(3) . 7_556 ? M4' M4 O4 76.69(2) . 8_455 ? O4 M4 O4 153.38(5) 7_556 8_455 ? M4' M4 O2 38.44(3) . . ? O4 M4 O2 82.99(3) 7_556 . ? O4 M4 O2 76.19(3) 8_455 . ? M4' M4 O2 38.44(2) . 2_556 ? O4 M4 O2 76.19(3) 7_556 2_556 ? O4 M4 O2 82.99(3) 8_455 2_556 ? O2 M4 O2 76.87(4) . 2_556 ? M4' M4 O6 135.43(3) . 7_556 ? O4 M4 O6 63.07(3) 7_556 7_556 ? O4 M4 O6 141.35(4) 8_455 7_556 ? O2 M4 O6 114.20(3) . 7_556 ? O2 M4 O6 134.92(3) 2_556 7_556 ? M4' M4 O6 135.43(2) . 8_455 ? O4 M4 O6 141.35(4) 7_556 8_455 ? O4 M4 O6 63.07(3) 8_455 8_455 ? O2 M4 O6 134.92(3) . 8_455 ? O2 M4 O6 114.20(3) 2_556 8_455 ? O6 M4 O6 89.13(4) 7_556 8_455 ? M4' M4 O5 123.61(2) . 7_556 ? O4 M4 O5 111.39(3) 7_556 7_556 ? O4 M4 O5 83.69(3) 8_455 7_556 ? O2 M4 O5 85.77(3) . 7_556 ? O2 M4 O5 160.21(3) 2_556 7_556 ? O6 M4 O5 61.36(3) 7_556 7_556 ? O6 M4 O5 71.97(3) 8_455 7_556 ? M4 M4' O2 132.7(11) . . ? M4 M4' O2 132.7(11) . 2_556 ? O2 M4' O2 95(2) . 2_556 ? M4 M4' O4 90.9(14) . 8_455 ? O2 M4' O4 85.3(9) . 8_455 ? O2 M4' O4 93.4(10) 2_556 8_455 ? M4 M4' O4 90.9(14) . 7_556 ? O2 M4' O4 93.4(10) . 7_556 ? O2 M4' O4 85.3(9) 2_556 7_556 ? O4 M4' O4 178(3) 8_455 7_556 ? M4 M4' FeM1 180.0 . . ? O2 M4' FeM1 47.3(11) . . ? O2 M4' FeM1 47.3(11) 2_556 . ? O4 M4' FeM1 89.1(14) 8_455 . ? O4 M4' FeM1 89.1(14) 7_556 . ? M4 M4' MgM2 116.7(9) . 1_556 ? O2 M4' MgM2 44.2(5) . 1_556 ? O2 M4' MgM2 96.2(16) 2_556 1_556 ? O4 M4' MgM2 41.1(4) 8_455 1_556 ? O4 M4' MgM2 137.6(15) 7_556 1_556 ? FeM1 M4' MgM2 63.3(9) . 1_556 ? M4 M4' MgM2 116.7(9) . . ? O2 M4' MgM2 96.2(16) . . ? O2 M4' MgM2 44.2(5) 2_556 . ? O4 M4' MgM2 137.6(15) 8_455 . ? O4 M4' MgM2 41.1(4) 7_556 . ? FeM1 M4' MgM2 63.3(9) . . ? MgM2 M4' MgM2 126.6(19) 1_556 . ? M4 M4' MgM1 180.0 . . ? O2 M4' MgM1 47.3(11) . . ? O2 M4' MgM1 47.3(11) 2_556 . ? O4 M4' MgM1 89.1(14) 8_455 . ? O4 M4' MgM1 89.1(14) 7_556 . ? FeM1 M4' MgM1 0.0 . . ? MgM2 M4' MgM1 63.3(9) 1_556 . ? MgM2 M4' MgM1 63.3(9) . . ? O7 Si1 O1 112.13(5) . . ? O7 Si1 O6 109.20(5) . . ? O1 Si1 O6 110.71(4) . . ? O7 Si1 O5 108.44(5) . . ? O1 Si1 O5 110.76(4) . . ? O6 Si1 O5 105.35(4) . . ? O4 Si2 O2 115.04(4) . . ? O4 Si2 O5 110.57(4) . 1_556 ? O2 Si2 O5 109.70(4) . 1_556 ? O4 Si2 O6 102.20(4) . . ? O2 Si2 O6 109.59(4) . . ? O5 Si2 O6 109.42(4) 1_556 . ? Si1 O1 FeM1 118.82(4) . . ? Si1 O1 MgM1 118.52(5) . . ? FeM1 O1 MgM1 5.1(3) . . ? Si1 O1 MgM2 121.32(4) . . ? FeM1 O1 MgM2 95.91(4) . . ? MgM1 O1 MgM2 99.86(19) . . ? Si1 O1 MgM3 115.70(4) . . ? FeM1 O1 MgM3 99.76(4) . . ? MgM1 O1 MgM3 95.78(19) . . ? MgM2 O1 MgM3 101.29(3) . . ? Si1 O1 FeM3 115.70(4) . . ? FeM1 O1 FeM3 99.76(4) . . ? MgM1 O1 FeM3 95.78(19) . . ? MgM2 O1 FeM3 101.29(3) . . ? MgM3 O1 FeM3 0.0 . . ? Si2 O2 M4' 126.7(7) . . ? Si2 O2 MgM2 124.36(4) . 1_556 ? M4' O2 MgM2 93.18(9) . 1_556 ? Si2 O2 FeM1 120.90(4) . . ? M4' O2 FeM1 87.6(11) . . ? MgM2 O2 FeM1 94.29(3) 1_556 . ? Si2 O2 MgM1 118.66(11) . . ? M4' O2 MgM1 90.9(12) . . ? MgM2 O2 MgM1 94.11(3) 1_556 . ? FeM1 O2 MgM1 3.29(16) . . ? Si2 O2 M4 120.98(4) . . ? M4' O2 M4 8.9(11) . . ? MgM2 O2 M4 92.50(3) 1_556 . ? FeM1 O2 M4 96.48(4) . . ? MgM1 O2 M4 99.77(15) . . ? Cl3 O3 MgM1 121.8(2) . . ? Cl3 O3 MgM1 121.8(2) . 5_556 ? MgM1 O3 MgM1 98.8(3) . 5_556 ? Cl3 O3 MgM3 117.2(3) . 1_556 ? MgM1 O3 MgM3 95.57(12) . 1_556 ? MgM1 O3 MgM3 95.57(12) 5_556 1_556 ? Cl3 O3 FeM1 119.58(16) . 5_556 ? MgM1 O3 FeM1 101.9(2) . 5_556 ? MgM1 O3 FeM1 3.09(17) 5_556 5_556 ? MgM3 O3 FeM1 95.21(11) 1_556 5_556 ? Cl3 O3 FeM1 119.58(16) . . ? MgM1 O3 FeM1 3.09(17) . . ? MgM1 O3 FeM1 101.9(2) 5_556 . ? MgM3 O3 FeM1 95.21(11) 1_556 . ? FeM1 O3 FeM1 104.99(14) 5_556 . ? O3 Cl3 MgM1 47.42(19) . . ? O3 Cl3 MgM1 47.42(19) . 5_556 ? MgM1 Cl3 MgM1 82.3(3) . 5_556 ? O3 Cl3 MgM3 51.7(3) . 1_556 ? MgM1 Cl3 MgM3 80.80(4) . 1_556 ? MgM1 Cl3 MgM3 80.80(4) 5_556 1_556 ? O3 Cl3 FeM1 49.97(13) . 5_556 ? MgM1 Cl3 FeM1 85.47(15) . 5_556 ? MgM1 Cl3 FeM1 3.15(17) 5_556 5_556 ? MgM3 Cl3 FeM1 81.26(3) 1_556 5_556 ? O3 Cl3 FeM1 49.97(13) . . ? MgM1 Cl3 FeM1 3.15(17) . . ? MgM1 Cl3 FeM1 85.47(15) 5_556 . ? MgM3 Cl3 FeM1 81.26(3) 1_556 . ? FeM1 Cl3 FeM1 88.62(4) 5_556 . ? O3 Cl3 AM 179.7(7) . 5_656 ? MgM1 Cl3 AM 132.4(3) . 5_656 ? MgM1 Cl3 AM 132.4(3) 5_556 5_656 ? MgM3 Cl3 AM 128.6(6) 1_556 5_656 ? FeM1 Cl3 AM 129.9(3) 5_556 5_656 ? FeM1 Cl3 AM 129.9(3) . 5_656 ? O3 Cl3 A2M 172.3(3) . 1_556 ? MgM1 Cl3 A2M 135.63(14) . 1_556 ? MgM1 Cl3 A2M 135.63(14) 5_556 1_556 ? MgM3 Cl3 A2M 120.55(3) 1_556 1_556 ? FeM1 Cl3 A2M 132.80(2) 5_556 1_556 ? FeM1 Cl3 A2M 132.80(2) . 1_556 ? AM Cl3 A2M 8.0(6) 5_656 1_556 ? O3 Cl3 A2 167.8(7) . 5_656 ? MgM1 Cl3 A2 126.6(8) . 5_656 ? MgM1 Cl3 A2 144.5(8) 5_556 5_656 ? MgM3 Cl3 A2 120.08(9) 1_556 5_656 ? FeM1 Cl3 A2 141.8(8) 5_556 5_656 ? FeM1 Cl3 A2 123.7(8) . 5_656 ? AM Cl3 A2 12.4(8) 5_656 5_656 ? A2M Cl3 A2 9.5(9) 1_556 5_656 ? O3 Cl3 A2 167.8(7) . 1_556 ? MgM1 Cl3 A2 144.5(8) . 1_556 ? MgM1 Cl3 A2 126.6(8) 5_556 1_556 ? MgM3 Cl3 A2 120.08(9) 1_556 1_556 ? FeM1 Cl3 A2 123.7(8) 5_556 1_556 ? FeM1 Cl3 A2 141.8(8) . 1_556 ? AM Cl3 A2 12.4(8) 5_656 1_556 ? A2M Cl3 A2 9.5(9) 1_556 1_556 ? A2 Cl3 A2 19.0(17) 5_656 1_556 ? Si2 O4 MgM2 143.52(5) . 7_556 ? Si2 O4 M4' 112.7(13) . 7_556 ? MgM2 O4 M4' 89.1(9) 7_556 7_556 ? Si2 O4 M4 100.86(4) . 7_556 ? MgM2 O4 M4 97.34(3) 7_556 7_556 ? M4' O4 M4 12.4(14) 7_556 7_556 ? Si2 O5 Si1 136.67(5) 1_554 . ? Si2 O5 A2 100.9(3) 1_554 5_655 ? Si1 O5 A2 94.1(7) . 5_655 ? Si2 O5 M4 119.72(4) 1_554 7_556 ? Si1 O5 M4 91.85(3) . 7_556 ? A2 O5 M4 109.9(4) 5_655 7_556 ? Si2 O5 A2M 103.64(4) 1_554 . ? Si1 O5 A2M 87.88(3) . . ? A2 O5 A2M 6.9(7) 5_655 . ? M4 O5 A2M 113.11(3) 7_556 . ? Si2 O6 Si1 139.46(5) . . ? Si2 O6 M4 93.72(4) . 7_556 ? Si1 O6 M4 101.37(4) . 7_556 ? Si2 O6 AM 101.5(5) . 5_656 ? Si1 O6 AM 102.3(6) . 5_656 ? M4 O6 AM 121.1(5) 7_556 5_656 ? Si2 O6 A2 90.5(6) . 5_656 ? Si1 O6 A2 118.6(8) . 5_656 ? M4 O6 A2 109.2(6) 7_556 5_656 ? AM O6 A2 17.3(11) 5_656 5_656 ? Si2 O6 A2M 95.88(3) . 1_556 ? Si1 O6 A2M 111.06(4) . 1_556 ? M4 O6 A2M 114.50(3) 7_556 1_556 ? AM O6 A2M 9.4(6) 5_656 1_556 ? A2 O6 A2M 7.9(8) 5_656 1_556 ? Si1 O7 Si1 140.01(8) 6 . ? Si1 O7 AM 108.54(11) 6 . ? Si1 O7 AM 108.54(11) . . ? Si1 O7 A2M 105.98(4) 6 . ? Si1 O7 A2M 105.98(4) . . ? AM O7 A2M 14.8(8) . . ? Si1 O7 A2 94.1(11) 6 . ? Si1 O7 A2 117.8(11) . . ? AM O7 A2 19.0(10) . . ? A2M O7 A2 12.1(11) . . ? Si1 O7 A2 117.8(11) 6 5_655 ? Si1 O7 A2 94.1(11) . 5_655 ? AM O7 A2 19.0(10) . 5_655 ? A2M O7 A2 12.1(11) . 5_655 ? A2 O7 A2 24(2) . 5_655 ? Si1 O7 AM 102.6(2) 6 5_655 ? Si1 O7 AM 102.6(2) . 5_655 ? AM O7 AM 28.6(15) . 5_655 ? A2M O7 AM 13.8(7) . 5_655 ? A2 O7 AM 18.3(10) . 5_655 ? A2 O7 AM 18.3(10) 5_655 5_655 ? A2 A2M A2 180.0 . 5_655 ? A2 A2M AM 90.000(1) . . ? A2 A2M AM 90.000(1) 5_655 . ? A2 A2M AM 90.000(1) . 5_655 ? A2 A2M AM 90.000(1) 5_655 5_655 ? AM A2M AM 179.997(13) . 5_655 ? A2 A2M O7 90.0 . . ? A2 A2M O7 90.0 5_655 . ? AM A2M O7 82(2) . . ? AM A2M O7 98(2) 5_655 . ? A2 A2M O7 90.0 . 5_655 ? A2 A2M O7 90.0 5_655 5_655 ? AM A2M O7 98(2) . 5_655 ? AM A2M O7 82(2) 5_655 5_655 ? O7 A2M O7 180.0 . 5_655 ? A2 A2M O5 145.298(15) . . ? A2 A2M O5 34.702(15) 5_655 . ? AM A2M O5 96.8(12) . . ? AM A2M O5 83.2(12) 5_655 . ? O7 A2M O5 57.671(16) . . ? O7 A2M O5 122.329(16) 5_655 . ? A2 A2M O5 34.701(15) . 6 ? A2 A2M O5 145.299(15) 5_655 6 ? AM A2M O5 96.8(12) . 6 ? AM A2M O5 83.2(12) 5_655 6 ? O7 A2M O5 57.672(16) . 6 ? O7 A2M O5 122.328(16) 5_655 6 ? O5 A2M O5 110.60(3) . 6 ? A2 A2M O5 145.299(15) . 2_655 ? A2 A2M O5 34.701(15) 5_655 2_655 ? AM A2M O5 83.2(12) . 2_655 ? AM A2M O5 96.8(12) 5_655 2_655 ? O7 A2M O5 122.328(16) . 2_655 ? O7 A2M O5 57.672(16) 5_655 2_655 ? O5 A2M O5 69.40(3) . 2_655 ? O5 A2M O5 180.000(18) 6 2_655 ? A2 A2M O5 34.701(15) . 5_655 ? A2 A2M O5 145.299(15) 5_655 5_655 ? AM A2M O5 83.2(12) . 5_655 ? AM A2M O5 96.8(12) 5_655 5_655 ? O7 A2M O5 122.328(16) . 5_655 ? O7 A2M O5 57.672(16) 5_655 5_655 ? O5 A2M O5 180.0 . 5_655 ? O5 A2M O5 69.40(3) 6 5_655 ? O5 A2M O5 110.60(3) 2_655 5_655 ? A2 A2M O6 46.111(14) . 6_554 ? A2 A2M O6 133.889(14) 5_655 6_554 ? AM A2M O6 135.98(15) . 6_554 ? AM A2M O6 44.02(15) 5_655 6_554 ? O7 A2M O6 98.48(2) . 6_554 ? O7 A2M O6 81.52(2) 5_655 6_554 ? O5 A2M O6 120.74(2) . 6_554 ? O5 A2M O6 51.040(19) 6 6_554 ? O5 A2M O6 128.960(19) 2_655 6_554 ? O5 A2M O6 59.26(2) 5_655 6_554 ? A2 A2M O6 133.889(14) . 2_656 ? A2 A2M O6 46.111(14) 5_655 2_656 ? AM A2M O6 44.02(15) . 2_656 ? AM A2M O6 135.98(15) 5_655 2_656 ? O7 A2M O6 81.52(2) . 2_656 ? O7 A2M O6 98.48(2) 5_655 2_656 ? O5 A2M O6 59.26(2) . 2_656 ? O5 A2M O6 128.960(19) 6 2_656 ? O5 A2M O6 51.040(19) 2_655 2_656 ? O5 A2M O6 120.74(2) 5_655 2_656 ? O6 A2M O6 180.00(4) 6_554 2_656 ? A2M A2 AM 50(3) . . ? A2M A2 AM 50(3) . 5_655 ? AM A2 AM 100(5) . 5_655 ? A2M A2 A2 0.0 . 5_655 ? AM A2 A2 50(3) . 5_655 ? AM A2 A2 50(3) 5_655 5_655 ? A2M A2 O5 138.4(7) . 6 ? AM A2 O5 125.8(19) . 6 ? AM A2 O5 111.9(19) 5_655 6 ? A2 A2 O5 138.4(7) 5_655 6 ? A2M A2 O5 138.4(7) . 5_655 ? AM A2 O5 111.9(19) . 5_655 ? AM A2 O5 125.8(19) 5_655 5_655 ? A2 A2 O5 138.4(7) 5_655 5_655 ? O5 A2 O5 83.2(15) 6 5_655 ? A2M A2 O7 77.9(11) . . ? AM A2 O7 76.1(19) . . ? AM A2 O7 88(2) 5_655 . ? A2 A2 O7 77.9(11) 5_655 . ? O5 A2 O7 63.1(4) 6 . ? O5 A2 O7 140.1(16) 5_655 . ? A2M A2 O7 77.9(11) . 5_655 ? AM A2 O7 88(2) . 5_655 ? AM A2 O7 76.1(19) 5_655 5_655 ? A2 A2 O7 77.9(11) 5_655 5_655 ? O5 A2 O7 140.1(16) 6 5_655 ? O5 A2 O7 63.1(4) 5_655 5_655 ? O7 A2 O7 156(2) . 5_655 ? A2M A2 O6 126.0(8) . 6_554 ? AM A2 O6 175(3) . 6_554 ? AM A2 O6 76(2) 5_655 6_554 ? A2 A2 O6 126.0(8) 5_655 6_554 ? O5 A2 O6 58.9(8) 6 6_554 ? O5 A2 O6 68.8(10) 5_655 6_554 ? O7 A2 O6 106.6(6) . 6_554 ? O7 A2 O6 87.8(4) 5_655 6_554 ? A2M A2 O6 126.0(8) . 5_656 ? AM A2 O6 76(2) . 5_656 ? AM A2 O6 175(3) 5_655 5_656 ? A2 A2 O6 126.0(8) 5_655 5_656 ? O5 A2 O6 68.8(10) 6 5_656 ? O5 A2 O6 58.9(8) 5_655 5_656 ? O7 A2 O6 87.8(4) . 5_656 ? O7 A2 O6 106.6(6) 5_655 5_656 ? O6 A2 O6 108.1(16) 6_554 5_656 ? A2M A2 Si1 108.5(9) . 6 ? AM A2 Si1 100.5(17) . 6 ? AM A2 Si1 103.0(17) 5_655 6 ? A2 A2 Si1 108.5(9) 5_655 6 ? O5 A2 Si1 31.87(15) 6 6 ? O5 A2 Si1 112.0(16) 5_655 6 ? O7 A2 Si1 31.3(2) . 6 ? O7 A2 Si1 171.1(14) 5_655 6 ? O6 A2 Si1 83.5(8) 6_554 6 ? O6 A2 Si1 75.0(6) 5_656 6 ? A2M A2 Si1 108.5(9) . 5_655 ? AM A2 Si1 103.0(17) . 5_655 ? AM A2 Si1 100.5(17) 5_655 5_655 ? A2 A2 Si1 108.5(9) 5_655 5_655 ? O5 A2 Si1 112.0(16) 6 5_655 ? O5 A2 Si1 31.87(15) 5_655 5_655 ? O7 A2 Si1 171.1(14) . 5_655 ? O7 A2 Si1 31.3(2) 5_655 5_655 ? O6 A2 Si1 75.0(6) 6_554 5_655 ? O6 A2 Si1 83.5(8) 5_656 5_655 ? Si1 A2 Si1 143.0(17) 6 5_655 ? A2M AM A2 40(3) . . ? A2M AM A2 40(3) . 5_655 ? A2 AM A2 80(5) . 5_655 ? A2M AM AM 0.001(8) . 5_655 ? A2 AM AM 40(3) . 5_655 ? A2 AM AM 40(3) 5_655 5_655 ? A2M AM O7 83(2) . . ? A2 AM O7 84.8(17) . . ? A2 AM O7 84.8(17) 5_655 . ? AM AM O7 83(2) 5_655 . ? A2M AM O7 68(2) . 5_655 ? A2 AM O7 73.4(18) . 5_655 ? A2 AM O7 73.4(18) 5_655 5_655 ? AM AM O7 68(2) 5_655 5_655 ? O7 AM O7 151.4(15) . 5_655 ? A2M AM Cl3 136(3) . 5_656 ? A2 AM Cl3 124(2) . 5_656 ? A2 AM Cl3 124(2) 5_655 5_656 ? AM AM Cl3 136(3) 5_655 5_656 ? O7 AM Cl3 140.8(14) . 5_656 ? O7 AM Cl3 67.8(6) 5_655 5_656 ? A2M AM O6 126.5(6) . 2_656 ? A2 AM O6 166(3) . 2_656 ? A2 AM O6 87(3) 5_655 2_656 ? AM AM O6 126.5(6) 5_655 2_656 ? O7 AM O6 90.9(7) . 2_656 ? O7 AM O6 105.8(6) 5_655 2_656 ? Cl3 AM O6 67.0(7) 5_656 2_656 ? A2M AM O6 126.5(6) . 5_656 ? A2 AM O6 87(3) . 5_656 ? A2 AM O6 166(3) 5_655 5_656 ? AM AM O6 126.5(6) 5_655 5_656 ? O7 AM O6 90.9(7) . 5_656 ? O7 AM O6 105.8(6) 5_655 5_656 ? Cl3 AM O6 67.0(7) 5_656 5_656 ? O6 AM O6 106.5(12) 2_656 5_656 ? A2M AM Si1 80.5(19) . 6 ? A2 AM Si1 65.4(16) . 6 ? A2 AM Si1 99(2) 5_655 6 ? AM AM Si1 80.5(19) 5_655 6 ? O7 AM Si1 27.14(19) . 6 ? O7 AM Si1 138.8(9) 5_655 6 ? Cl3 AM Si1 136.7(9) 5_656 6 ? O6 AM Si1 114.4(8) 2_656 6 ? O6 AM Si1 71.8(4) 5_656 6 ? A2M AM Si1 80.5(19) . . ? A2 AM Si1 99(2) . . ? A2 AM Si1 65.4(16) 5_655 . ? AM AM Si1 80.5(19) 5_655 . ? O7 AM Si1 27.14(19) . . ? O7 AM Si1 138.8(9) 5_655 . ? Cl3 AM Si1 136.7(9) 5_656 . ? O6 AM Si1 71.8(4) 2_656 . ? O6 AM Si1 114.4(8) 5_656 . ? Si1 AM Si1 53.8(4) 6 . ? A2M AM Si1 78(2) . 5_655 ? A2 AM Si1 63.2(16) . 5_655 ? A2 AM Si1 97(2) 5_655 5_655 ? AM AM Si1 78(2) 5_655 5_655 ? O7 AM Si1 146.9(8) . 5_655 ? O7 AM Si1 27.7(2) 5_655 5_655 ? Cl3 AM Si1 63.3(5) 5_656 5_655 ? O6 AM Si1 122.2(8) 2_656 5_655 ? O6 AM Si1 79.4(4) 5_656 5_655 ? Si1 AM Si1 121.6(4) 6 5_655 ? Si1 AM Si1 158.2(11) . 5_655 ? _refine_diff_density_max 0.513 _refine_diff_density_min -0.526 _refine_diff_density_rms 0.073 _shelx_res_file ; TITL MLON_G_0m_b.res in C2/m MLON_G_0m_b.res created by SHELXL-2018/3 at 13:36:41 on 17-Mar-2020 REM Old TITL MLON_G_0m in C2/m CELL 0.71073 9.9317 18.2906 5.3701 90.000 104.809 90.000 ZERR 2.000 0.0004 0.0008 0.0002 0.000 0.001 0.000 LATT 7 SYMM -X, Y, -Z SFAC O H NA MG SI CA FE CL AL K UNIT 46.1111 2.12 0.57804 3.1414 15.4225 3.97772 6.8586 1.88888 0 1.19892 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 293 SIZE 0.149 0.169 0.201 EADP MGM1 FEM1 HTAB EXYZ MGM2 FEM2 EADP MGM2 FEM2 EADP MGM3 FEM3 OMIT 1 15 1 OMIT 0 8 0 OMIT 1 5 2 OMIT 0 0 1 OMIT 0 0 2 OMIT 2 12 2 OMIT 5 11 0 OMIT -8 0 2 OMIT -5 5 2 OMIT -2 6 1 OMIT 2 6 0 OMIT 4 0 0 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 HTAB EADP O3 CL3 ACTA WGHT 0.016000 1.027700 FVAR 0.26873 0.23471 0.45665 0.16459 0.98982 0.95861 0.97591 FVAR 0.52705 0.60824 0.05176 0.08873 MOLE 1 REM MGM1 4 0.000000 0.085378 0.500000 20.50000 0.00934 0.01051 = 0.00665 0.00000 0.00299 0.00000 FEM1 7 0.000000 0.095339 0.500000 -20.50000 0.00934 0.01051 = 0.00665 0.00000 0.00299 0.00000 MGM2 4 0.000000 0.178839 0.000000 30.50000 0.00676 0.00520 = 0.00676 0.00000 0.00204 0.00000 FEM2 7 0.000000 0.178839 0.000000 -30.50000 0.00676 0.00520 = 0.00676 0.00000 0.00204 0.00000 MGM3 4 0.000000 0.000000 0.000000 40.25000 0.00973 0.00556 = 0.00838 0.00000 0.00036 0.00000 FEM3 7 0.000000 0.000000 0.000000 -40.25000 0.00973 0.00556 = 0.00838 0.00000 0.00036 0.00000 REM REM M4 6 0.000000 0.280257 0.500000 50.50000 0.01372 0.00941 = 0.01397 0.00000 0.00809 0.00000 M4' 7 0.000000 0.252612 0.500000 -50.50000 0.01080 REM REM SI1 5 0.278816 0.085635 0.300103 61.00000 0.00748 0.00638 = 0.00751 -0.00023 0.00164 -0.00053 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 0.291303 0.172962 0.809908 71.00000 0.00676 0.00573 = 0.00617 0.00044 0.00196 -0.00030 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 0.104442 0.090378 0.215185 11.00000 0.01084 0.01255 = 0.00985 -0.00082 0.00324 -0.00159 O2 1 0.121398 0.177031 0.732723 11.00000 0.00818 0.01261 = 0.01180 0.00112 0.00165 0.00099 REM O3 1 0.109674 0.000000 0.705616 80.50000 0.00969 0.00981 = 0.00956 0.00000 0.00256 0.00000 H3 2 -0.136316 0.000000 0.612599 10.26350 2.00000 CL3 8 0.163836 0.000000 0.735076 -80.50000 0.00969 0.00981 = 0.00956 0.00000 0.00256 0.00000 REM O4 1 0.368577 0.249400 0.794312 11.00000 0.01490 0.00934 = 0.01298 -0.00027 0.00541 -0.00223 O5 1 0.347559 0.136257 0.098198 11.00000 0.01117 0.01430 = 0.01137 0.00468 0.00181 0.00025 O6 1 0.343604 0.122270 0.595570 11.00000 0.01165 0.01425 = 0.01343 -0.00387 0.00375 0.00021 O7 1 0.335976 0.000000 0.298489 10.50000 0.01395 0.01464 = 0.02123 0.00000 0.00423 0.00000 REM A2M 10 0.500000 0.000000 0.000000 90.25000 0.06466 0.03119 = 0.08863 0.00000 0.06855 0.00000 A2 3 0.500000 -0.030027 0.000000 100.50000 0.03182 AM 3 0.547615 0.000000 0.110684 110.50000 0.06493 REM REM MOLE 2 HKLF 4 REM MLON_G_0m_b.res in C2/m REM wR2 = 0.040644, GooF = S = 1.13342, Restrained GooF = 1.72782 for all data REM R1 = 0.016941 for 1674 Fo > 4sig(Fo) and 0.019603 for all 1800 data REM 122 parameters refined using 1 restraints END WGHT 0.0159 1.0284 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.513, deepest hole -0.526, 1-sigma level 0.073 Q1 1 0.0743 0.0000 0.0365 10.50000 0.05 0.51 Q2 1 0.0751 0.0913 0.5496 11.00000 0.05 0.48 Q3 1 0.2029 0.1731 0.7710 11.00000 0.05 0.47 Q4 1 0.1959 0.0849 0.2541 11.00000 0.05 0.40 Q5 1 0.5373 -0.0333 0.0851 11.00000 0.05 0.31 Q6 1 0.3122 0.1528 0.6940 11.00000 0.05 0.31 Q7 1 0.3347 0.2119 0.8267 11.00000 0.05 0.28 Q8 1 0.2182 0.0000 0.7641 10.50000 0.05 0.27 Q9 1 0.2971 0.1680 0.0208 11.00000 0.05 0.26 Q10 1 0.3504 0.1733 -0.0046 11.00000 0.05 0.25 Q11 1 0.0715 0.1722 0.0479 11.00000 0.05 0.25 Q12 1 0.3253 0.1136 0.1966 11.00000 0.05 0.24 Q13 1 0.5531 0.0000 -0.0074 10.50000 0.05 0.24 Q14 1 0.0740 0.0308 0.1645 11.00000 0.05 0.23 Q15 1 0.4136 0.1204 0.6716 11.00000 0.05 0.23 Q16 1 0.3200 0.2486 0.9360 11.00000 0.05 0.23 Q17 1 0.3018 0.0863 0.5870 11.00000 0.05 0.23 Q18 1 0.0008 0.1693 -0.1398 11.00000 0.05 0.22 Q19 1 0.0880 0.2815 0.5887 11.00000 0.05 0.22 Q20 1 0.0906 0.1713 0.5767 11.00000 0.05 0.21 ; _shelx_res_checksum 64881 _shelx_hkl_file ; 2 0 0 358.26 3.40 -2 0 0 365.46 3.40 2 0 0 354.56 3.30 -4 0 0 683.53 6.50 4 0 0 673.83 6.40 -4 0 0 689.73 6.10 -6 0 0 3290.47 25.50 6 0 0 3292.27 26.20 -6 0 0 3323.27 26.20 -8 0 0 1906.71 17.10 8 0 0 1875.11 17.00 -8 0 0 1919.11 16.30 -10 0 0 1191.18 11.80 10 0 0 1201.68 12.70 -10 0 0 1168.98 12.70 12 0 0 105.69 3.50 14 0 0 797.12 11.00 1 -1 0 870.91 6.90 -1 -1 0 890.21 7.30 -1 1 0 880.01 7.00 1 1 0 873.11 6.80 -3 -1 0 2575.04 21.10 3 -1 0 2582.04 20.00 3 1 0 2563.24 20.00 -3 1 0 2616.94 20.90 3 1 0 2604.44 20.30 3 1 0 2555.14 19.80 -3 1 0 2594.84 20.60 -5 -1 0 179.08 2.90 5 -1 0 177.58 2.70 -5 -1 0 177.18 2.50 5 1 0 174.48 2.80 -5 1 0 174.78 2.50 -5 1 0 175.98 2.80 7 -1 0 985.80 9.80 -7 -1 0 997.30 9.30 -7 -1 0 993.90 10.10 -7 1 0 981.30 9.30 7 1 0 996.30 10.00 -7 1 0 991.90 9.90 -9 -1 0 110.69 3.10 -9 -1 0 108.19 2.60 9 -1 0 114.59 3.00 9 1 0 109.69 2.90 -9 1 0 105.69 2.60 -9 1 0 107.49 2.90 -11 -1 0 552.64 8.00 11 -1 0 552.44 7.90 11 1 0 537.05 7.90 -13 -1 0 0.90 1.20 13 -1 0 1.10 1.20 13 1 0 2.40 1.30 0 -2 0 43.50 0.70 0 2 0 49.70 0.70 0 2 0 41.00 0.60 2 -2 0 22.90 0.60 -2 -2 0 23.20 0.80 2 -2 0 24.40 0.70 2 2 0 23.10 0.70 -2 2 0 22.90 0.70 2 2 0 22.00 0.80 4 -2 0 18.20 0.80 -4 -2 0 17.30 1.00 -4 2 0 19.30 0.80 -4 2 0 17.60 0.80 4 2 0 17.40 0.90 4 2 0 18.50 0.80 -6 -2 0 12.80 1.20 6 -2 0 13.70 1.00 -6 2 0 14.70 1.00 -6 2 0 12.00 0.90 6 2 0 15.80 1.10 8 -2 0 39.40 1.80 -8 -2 0 41.30 1.50 -8 -2 0 44.00 2.00 -8 2 0 40.20 1.60 -8 2 0 42.00 1.80 8 2 0 39.60 1.90 -10 -2 0 41.90 1.80 -10 -2 0 37.70 2.20 10 -2 0 39.90 2.10 -10 2 0 39.60 1.90 -10 2 0 42.80 2.10 10 2 0 42.20 2.10 -12 -2 0 60.69 2.90 12 -2 0 62.59 2.90 12 2 0 61.49 2.90 -14 -2 0 30.30 2.70 14 -2 0 35.70 2.60 14 2 0 34.10 2.70 1 -3 0 7.80 0.50 -1 -3 0 8.80 0.50 1 -3 0 7.40 0.40 -1 -3 0 8.20 0.50 -1 3 0 7.50 0.40 1 3 0 7.10 0.40 -1 3 0 7.30 0.40 1 3 0 7.90 0.40 3 -3 0 1107.49 8.80 3 -3 0 1090.99 9.10 -3 -3 0 1089.39 9.50 3 3 0 1071.49 9.20 -3 3 0 1080.89 8.90 3 3 0 1088.79 8.90 5 -3 0 412.26 4.60 -5 -3 0 410.76 5.10 -5 3 0 411.66 4.60 5 3 0 410.06 4.90 -5 3 0 419.96 4.60 -7 -3 0 157.88 3.40 7 -3 0 160.08 3.00 -7 3 0 157.08 2.80 7 3 0 160.68 3.20 -7 3 0 158.68 3.00 -9 -3 0 8.00 1.20 -9 -3 0 4.80 0.80 9 -3 0 7.10 1.00 -9 3 0 4.80 1.00 9 3 0 5.10 1.00 -9 3 0 4.50 0.80 11 -3 0 18.60 1.70 -11 -3 0 18.80 1.90 11 3 0 20.10 1.90 13 -3 0 15.10 1.80 -13 -3 0 14.80 1.90 13 3 0 14.40 1.90 0 -4 0 394.46 3.70 0 4 0 388.66 3.60 0 4 0 382.26 3.70 2 -4 0 846.22 7.30 -2 -4 0 834.12 7.40 2 4 0 824.32 7.10 -2 4 0 825.72 7.10 2 4 0 849.12 7.10 4 -4 0 2.70 0.40 -4 -4 0 2.80 0.60 4 4 0 2.50 0.50 -4 4 0 3.00 0.50 4 4 0 2.40 0.40 -6 -4 0 61.49 2.00 6 -4 0 56.59 1.60 -6 4 0 57.39 1.60 6 4 0 59.49 1.60 6 4 0 62.39 1.90 8 -4 0 17.20 1.30 -8 -4 0 18.20 1.60 8 4 0 20.20 1.50 -8 4 0 16.00 1.30 -8 4 0 23.10 1.30 -10 -4 0 2.80 1.10 10 -4 0 6.30 1.10 10 4 0 5.00 1.20 -10 4 0 4.00 0.90 12 -4 0 35.80 2.20 -12 -4 0 32.00 2.50 12 4 0 31.90 2.30 -14 -4 0 25.70 2.50 14 -4 0 21.80 2.20 14 4 0 19.40 2.20 1 -5 0 36.90 1.10 1 -5 0 36.30 0.90 -1 -5 0 38.10 1.10 -1 -5 0 36.00 0.90 1 5 0 35.90 1.00 -1 5 0 35.20 0.90 -1 5 0 37.70 1.00 -3 -5 0 785.72 7.60 3 -5 0 800.02 7.50 3 5 0 800.32 7.30 3 5 0 808.72 7.20 -3 5 0 796.32 7.20 5 -5 0 25.40 1.20 5 -5 0 23.80 1.00 -5 -5 0 25.00 1.40 -5 5 0 23.20 1.10 5 5 0 22.50 1.00 5 5 0 23.40 1.20 7 -5 0 0.90 0.60 -7 -5 0 2.40 0.90 7 5 0 2.30 0.70 7 5 0 1.00 0.50 -7 5 0 0.80 0.60 -9 -5 0 20.70 1.80 9 -5 0 21.40 1.50 -9 -5 0 22.90 1.30 9 5 0 21.90 1.80 -9 5 0 18.00 1.40 11 -5 0 156.58 3.80 -11 -5 0 147.99 4.20 11 5 0 155.28 4.00 -13 -5 0 39.70 2.80 13 -5 0 40.50 2.50 13 5 0 35.10 2.60 0 -6 0 192.18 2.50 0 -6 0 190.58 2.50 0 6 0 190.58 2.50 -2 -6 0 1.60 0.40 2 -6 0 1.30 0.30 -2 -6 0 1.80 0.50 2 -6 0 2.10 0.50 -2 6 0 2.10 0.40 -2 6 0 1.00 0.30 2 6 0 2.80 0.40 2 6 0 2.20 0.40 4 -6 0 3.40 0.70 -4 -6 0 2.80 0.70 4 6 0 2.60 0.50 4 6 0 3.10 0.60 -4 6 0 2.50 0.50 6 -6 0 376.36 4.50 -6 -6 0 387.56 5.50 6 6 0 373.36 4.70 6 6 0 382.86 5.20 -6 6 0 381.56 4.90 8 -6 0 71.09 2.10 -8 -6 0 71.59 2.70 8 6 0 68.29 2.40 -8 6 0 70.89 2.20 8 6 0 72.49 2.10 10 -6 0 10.50 1.30 -10 -6 0 11.60 1.60 10 6 0 11.80 1.50 -10 6 0 10.60 1.40 12 -6 0 -0.30 0.90 -12 -6 0 2.30 1.20 12 6 0 1.30 1.10 -14 -6 0 3.10 1.30 14 -6 0 1.60 1.20 1 -7 0 8.30 0.60 1 -7 0 8.80 0.80 -1 -7 0 9.70 0.80 -1 -7 0 8.10 0.70 -1 -7 0 7.90 0.60 -1 7 0 7.70 0.70 1 7 0 8.80 0.70 3 -7 0 426.76 5.00 -3 -7 0 420.86 5.00 -3 7 0 421.16 4.70 3 7 0 421.06 4.60 3 7 0 422.36 4.70 5 -7 0 233.78 3.80 -5 -7 0 234.68 3.90 5 7 0 234.88 3.40 5 7 0 238.88 3.60 -5 7 0 227.98 3.50 -7 -7 0 38.10 2.00 7 7 0 35.50 1.70 7 7 0 38.80 1.50 -7 7 0 39.90 1.70 9 -7 0 232.08 4.10 -9 -7 0 234.58 4.90 9 7 0 234.18 4.60 -9 7 0 228.38 4.30 -11 -7 0 0.30 1.10 11 -7 0 -1.00 0.70 11 7 0 1.90 1.10 -11 7 0 -0.30 1.30 13 -7 0 34.40 2.30 -13 -7 0 36.40 2.80 0 -8 0 213.78 3.00 0 -8 0 217.48 3.00 0 8 0 226.78 3.00 -2 -8 0 44.00 1.40 -2 -8 0 46.60 1.50 2 -8 0 44.10 1.20 2 -8 0 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2 4 3 42.70 1.50 -2 4 -3 43.10 1.60 2 4 3 42.30 1.60 2 4 3 43.90 1.50 4 -4 3 20.70 1.60 -4 -4 -3 23.00 1.50 4 -4 3 22.50 1.50 -4 -4 -3 19.50 1.40 4 4 3 22.20 1.50 4 4 3 22.70 1.50 -4 4 -3 20.80 1.40 6 -4 3 84.69 2.90 -6 -4 -3 81.29 2.80 6 -4 3 79.19 2.70 -6 4 -3 80.29 2.70 6 4 3 82.99 2.70 6 4 3 81.89 2.70 -8 -4 -3 4.80 1.30 8 -4 3 3.50 1.10 8 -4 3 13.70 1.70 8 4 3 4.80 1.20 -8 4 -3 3.00 1.10 8 4 3 4.70 1.20 -10 -4 -3 112.69 4.10 -10 4 -3 118.29 4.00 10 4 3 118.19 3.80 10 4 3 112.49 3.80 13 -5 -3 228.58 5.20 -13 -5 3 225.78 5.40 -13 5 3 237.38 5.50 13 5 -3 221.48 5.30 11 -5 -3 370.56 6.10 -11 -5 3 373.86 6.50 11 5 -3 374.76 6.40 -11 5 3 367.96 6.50 9 -5 -3 1558.64 14.90 9 5 -3 1564.44 15.10 -9 5 3 1614.24 15.70 9 5 -3 1563.84 15.70 -7 -5 3 42.30 1.90 7 -5 -3 46.60 1.80 7 5 -3 42.90 2.00 7 5 -3 43.10 1.70 -7 5 3 43.40 1.90 5 -5 -3 1793.42 15.40 -5 -5 3 1812.32 15.60 -5 5 3 1803.12 16.10 5 5 -3 1780.72 15.00 -5 5 3 1810.52 15.70 5 5 -3 1815.12 16.20 3 -5 -3 506.55 6.20 3 -5 -3 504.55 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8 3 79.59 2.40 -4 -8 3 15.10 1.00 -4 -8 3 16.40 1.20 4 -8 -3 14.00 1.10 4 -8 -3 17.30 1.50 -4 8 3 15.50 1.20 -4 8 3 22.00 1.30 4 8 -3 13.20 1.20 -2 -8 3 71.89 1.90 2 -8 -3 69.79 2.30 2 8 -3 72.79 2.10 2 8 -3 73.09 2.00 -2 8 3 70.99 2.10 -2 8 3 71.79 1.80 0 -8 -3 4.50 0.90 0 -8 3 2.60 0.70 0 8 3 4.20 0.70 0 8 -3 2.80 0.70 0 8 -3 3.90 0.70 0 8 3 2.30 0.70 2 -8 3 62.09 2.10 -2 -8 -3 65.69 2.20 2 8 3 69.29 2.20 2 8 3 60.69 1.90 -2 8 -3 62.69 2.00 4 -8 3 28.80 1.80 -4 -8 -3 27.10 1.60 4 -8 3 28.70 1.80 4 8 3 24.80 1.50 4 8 3 29.00 1.60 -4 8 -3 28.60 1.60 6 -8 3 34.90 2.10 -6 -8 -3 31.90 2.00 6 -8 3 31.30 2.10 6 8 3 33.20 2.00 -6 8 -3 33.80 2.00 8 -8 3 113.49 3.70 -8 -8 -3 111.99 3.80 -8 8 -3 109.29 3.60 8 8 3 115.39 3.60 -10 -8 -3 71.99 3.50 -10 8 -3 67.29 3.20 10 8 3 63.99 3.10 -13 -9 3 20.70 2.10 13 -9 -3 21.90 2.10 13 9 -3 20.10 2.20 -13 9 3 22.90 2.40 11 -9 -3 9.90 1.40 -11 -9 3 11.40 1.70 11 9 -3 14.60 1.80 -11 9 3 10.90 1.50 11 9 -3 10.40 1.50 -11 9 3 10.30 1.60 9 -9 -3 56.69 2.20 -9 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2.90 -9 -9 -3 48.70 2.90 9 9 3 47.80 2.70 -9 9 -3 44.10 2.60 -11 -9 -3 36.60 3.80 -11 9 -3 38.90 2.80 -14 -10 3 27.20 2.80 14 -10 -3 34.70 4.00 -14 -10 3 28.60 3.30 12 -10 -3 134.39 3.80 -12 -10 3 133.59 4.30 12 10 -3 134.29 4.20 -12 10 3 127.99 3.90 12 10 -3 131.59 4.10 -12 10 3 132.39 4.30 -10 -10 3 2.00 1.10 10 -10 -3 2.80 0.90 10 10 -3 3.40 1.10 -10 10 3 1.90 1.00 -10 10 3 1.40 0.90 10 10 -3 2.80 1.00 -8 -10 3 13.90 1.60 8 -10 -3 18.90 1.50 -8 10 3 15.00 1.50 8 10 -3 16.70 1.70 -8 10 3 18.00 1.70 6 -10 -3 0.70 0.80 -6 -10 3 0.60 0.70 6 -10 -3 2.00 0.70 -6 10 3 1.30 0.70 6 10 -3 0.50 0.70 -6 10 3 -0.20 0.60 4 -10 -3 222.88 3.60 -4 -10 3 230.28 3.70 4 -10 -3 214.78 4.40 -4 -10 3 220.08 4.00 -4 10 3 225.48 4.20 -4 10 3 216.68 3.80 4 10 -3 221.98 4.20 -2 -10 3 3.20 0.70 2 -10 -3 2.20 0.80 -2 10 3 2.80 0.70 2 10 -3 2.80 0.70 -2 10 3 3.00 0.70 -2 10 3 1.90 0.60 2 10 -3 3.10 0.80 0 -10 -3 142.09 3.30 0 -10 3 145.49 3.10 0 -10 3 140.69 2.90 0 10 3 142.69 2.80 0 10 -3 140.29 3.00 0 10 -3 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73.09 3.00 6 -6 4 67.39 3.10 -6 -6 -4 71.79 2.90 -6 6 -4 81.59 3.00 6 6 4 66.39 2.80 6 6 4 75.89 2.90 8 -6 4 7.90 1.60 -8 -6 -4 10.70 1.70 8 -6 4 9.30 1.80 8 6 4 10.80 1.70 -8 6 -4 9.90 1.60 8 6 4 11.10 1.70 -10 -6 -4 23.80 2.50 -10 6 -4 23.60 2.80 10 6 4 24.30 2.30 10 6 4 24.50 2.40 -13 -7 4 133.29 4.40 13 -7 -4 133.09 4.10 -13 7 4 133.39 4.30 -13 7 4 133.19 4.50 13 7 -4 130.69 4.20 11 -7 -4 6.10 1.30 11 7 -4 7.80 1.60 -11 7 4 5.30 1.20 -11 7 4 5.70 1.40 11 7 -4 5.20 1.20 9 -7 -4 1.00 0.80 9 7 -4 0.80 0.80 9 7 -4 2.30 1.00 -9 7 4 0.20 0.80 -9 7 4 3.00 1.00 7 -7 -4 172.38 3.50 7 7 -4 168.48 4.00 -7 7 4 167.78 3.70 -7 7 4 168.28 4.00 5 -7 -4 1.00 0.80 5 -7 -4 0.70 0.60 -5 -7 4 -0.70 0.60 5 7 -4 0.90 0.70 -5 7 4 1.40 0.70 -5 7 4 0.10 0.60 3 -7 -4 32.70 1.90 3 -7 -4 32.70 1.50 -3 7 4 35.90 1.50 -3 7 4 34.10 1.70 3 7 -4 35.10 1.70 3 7 -4 36.10 1.60 -1 -7 4 89.89 2.50 1 -7 -4 91.99 2.80 -1 7 4 90.89 2.30 -1 7 4 90.09 2.60 1 7 -4 86.59 2.30 1 7 -4 92.69 2.50 1 -7 4 148.49 3.40 -1 -7 -4 150.68 3.60 1 -7 4 152.38 3.30 -1 7 -4 147.59 3.30 1 7 4 146.49 3.20 1 7 4 150.28 3.20 -3 -7 -4 85.69 2.80 3 -7 4 87.89 2.80 3 -7 4 81.99 2.80 3 7 4 86.09 2.60 -3 7 -4 82.29 2.70 3 7 4 83.29 2.60 5 -7 4 291.07 5.60 5 -7 4 287.07 5.60 -5 -7 -4 294.27 5.40 -5 7 -4 291.37 5.40 5 7 4 298.47 5.30 5 7 4 281.47 5.20 -7 -7 -4 18.70 2.00 7 -7 4 14.40 1.90 7 -7 4 14.50 1.80 7 7 4 12.60 1.70 -7 7 -4 14.70 1.80 7 7 4 14.10 1.80 -9 -7 -4 1.50 1.30 9 -7 4 2.20 1.50 9 -7 4 0.60 1.30 -9 7 -4 2.60 1.40 9 7 4 2.60 1.40 9 7 4 1.20 1.30 -14 8 4 35.60 2.80 12 -8 -4 12.10 1.60 -12 8 4 8.70 1.50 12 8 -4 8.20 1.60 -12 8 4 9.90 1.80 10 -8 -4 60.19 2.50 10 8 -4 59.39 2.50 10 8 -4 58.79 2.90 -10 8 4 66.79 2.90 -10 8 4 60.99 2.80 -8 -8 4 452.75 6.90 8 -8 -4 474.75 6.50 -8 8 4 459.45 6.90 -8 8 4 456.25 7.10 8 8 -4 466.45 7.30 6 -8 -4 332.47 5.00 -6 -8 4 333.57 5.30 6 -8 -4 339.97 5.80 6 8 -4 340.97 5.70 -6 8 4 339.07 5.70 -6 8 4 333.37 5.30 4 -8 -4 6.50 0.90 -4 -8 4 6.50 0.90 4 -8 -4 8.70 1.20 -4 8 4 6.20 0.90 4 8 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9 9 -4 -0.80 0.90 -9 9 4 2.10 1.00 7 -9 -4 23.70 1.60 -7 -9 4 22.90 1.70 -7 9 4 22.70 1.70 7 9 -4 22.60 1.90 -7 9 4 27.30 1.90 -5 -9 4 78.59 2.60 5 -9 -4 81.59 2.90 5 -9 -4 78.09 2.40 -5 -9 4 79.99 2.30 -5 9 4 76.69 2.60 5 9 -4 76.99 2.70 -5 9 4 81.19 2.50 -3 -9 4 5.80 0.90 3 -9 -4 4.80 1.10 -3 9 4 5.20 1.00 3 9 -4 5.50 1.00 3 9 -4 7.30 1.10 -3 9 4 7.10 0.90 -1 -9 4 102.59 2.70 1 -9 -4 101.19 3.10 1 9 -4 97.39 2.70 -1 9 4 101.59 2.50 1 9 -4 99.89 2.70 -1 9 4 106.49 2.90 -1 -9 -4 35.50 1.90 1 -9 4 30.40 1.80 1 9 4 30.20 1.60 1 9 4 27.30 1.80 -1 9 -4 29.50 1.70 3 -9 4 163.38 3.90 -3 -9 -4 163.58 3.90 3 -9 4 169.88 4.00 -3 9 -4 163.78 3.80 3 9 4 164.28 3.70 3 9 4 166.08 3.70 5 -9 4 22.50 2.10 5 -9 4 22.70 2.00 -5 -9 -4 17.00 1.60 -5 9 -4 17.40 1.80 5 9 4 23.20 1.90 7 -9 4 1.00 1.20 -7 -9 -4 0.80 1.20 7 -9 4 3.20 1.40 7 9 4 -1.40 1.00 -7 9 -4 0.20 1.00 -9 -9 -4 127.39 4.60 9 -9 4 137.19 4.60 -9 9 -4 127.39 4.30 9 9 4 127.69 4.30 -12 -10 4 221.68 5.50 12 -10 -4 224.68 5.00 12 10 -4 214.58 5.20 12 10 -4 228.88 5.70 -12 10 4 223.38 5.70 -12 10 4 218.38 5.50 10 -10 -4 172.38 4.10 -10 10 4 173.98 4.60 -10 10 4 175.98 4.60 10 10 -4 173.98 4.70 8 -10 -4 550.14 7.40 -8 -10 4 559.84 8.10 8 10 -4 558.64 8.30 -8 10 4 554.34 7.90 -8 10 4 564.94 8.30 6 -10 -4 231.08 5.00 6 -10 -4 234.68 4.20 -6 -10 4 237.08 4.60 6 10 -4 234.18 4.90 -6 10 4 238.68 4.50 -6 10 4 239.78 4.80 4 -10 -4 410.96 5.70 4 -10 -4 423.36 6.80 -4 -10 4 422.66 5.70 -4 10 4 435.26 6.50 4 10 -4 421.46 6.40 -4 10 4 416.86 5.80 -2 -10 4 191.78 3.70 2 -10 -4 194.68 4.40 2 10 -4 193.98 3.90 -2 10 4 198.08 3.40 2 10 -4 191.18 3.90 -2 10 4 185.78 3.50 -2 10 4 194.68 4.10 0 -10 4 813.02 9.30 0 -10 -4 794.62 9.90 0 10 4 805.52 8.80 0 10 -4 812.62 9.10 0 10 -4 806.52 9.30 0 10 4 810.32 9.60 2 -10 4 316.07 5.60 -2 -10 -4 321.97 5.70 -2 10 -4 312.77 5.40 2 10 4 326.97 5.60 2 10 4 325.27 5.20 4 -10 4 118.19 3.50 4 -10 4 117.09 3.60 -4 10 -4 115.99 3.40 4 10 4 118.99 3.20 4 10 4 114.29 3.30 6 -10 4 353.56 6.90 6 -10 4 350.36 6.60 6 10 4 345.37 6.40 -6 10 -4 348.87 6.50 -8 -10 -4 40.40 2.80 8 -10 4 39.20 2.90 8 10 4 41.60 2.80 -8 10 -4 39.40 2.70 13 -11 -4 3.60 1.30 -13 11 4 3.80 1.50 13 11 -4 1.70 1.40 -11 -11 4 865.61 11.70 11 -11 -4 888.61 10.90 -11 11 4 877.31 11.70 -11 11 4 881.51 11.80 11 11 -4 866.81 11.80 11 11 -4 870.71 10.90 -9 -11 4 243.98 5.40 9 -11 -4 247.08 4.70 9 11 -4 240.68 5.40 -9 11 4 246.88 5.40 -9 11 4 239.58 5.20 7 -11 -4 871.11 9.80 -7 -11 4 880.11 10.60 7 -11 -4 858.01 11.00 -7 11 4 867.71 10.40 -7 11 4 877.51 10.80 7 11 -4 844.42 10.80 -5 -11 4 1080.69 11.70 -5 -11 4 1066.49 10.90 5 -11 -4 1057.09 11.00 5 -11 -4 1040.70 12.40 -5 11 4 1053.39 11.30 5 11 -4 1078.09 12.10 -5 11 4 1068.79 12.10 -3 -11 4 48.10 2.00 3 -11 -4 51.59 2.50 3 11 -4 55.39 2.30 -3 11 4 50.49 2.20 -3 11 4 45.90 1.90 3 11 -4 49.20 2.10 -3 11 4 51.39 1.90 1 -11 -4 2055.09 19.50 -1 -11 4 2018.30 18.20 -1 -11 4 2001.30 18.30 -1 11 4 2035.20 17.90 1 11 -4 2020.40 18.40 1 11 -4 2014.30 18.60 -1 11 4 2011.80 18.90 1 -11 4 312.17 5.40 -1 -11 -4 311.97 5.70 1 11 4 320.37 5.10 -1 11 -4 321.77 5.40 1 11 4 321.07 5.60 -1 11 -4 311.67 5.10 -3 -11 -4 2008.60 19.40 3 -11 4 2025.70 19.50 3 11 4 2018.70 18.50 3 11 4 2002.90 18.70 -3 11 -4 2005.90 19.10 5 -11 4 17.20 1.90 5 -11 4 13.30 1.90 -5 -11 -4 20.00 1.90 5 11 4 14.40 1.70 -5 11 -4 18.90 1.90 -7 -11 -4 356.16 7.00 7 -11 4 355.16 7.10 7 11 4 353.76 6.70 -7 11 -4 350.56 6.80 9 -11 4 505.25 9.10 -9 -11 -4 507.15 9.20 9 11 4 527.15 11.00 -9 11 -4 497.65 8.80 12 -12 -4 76.59 3.20 -12 12 4 92.99 3.90 -12 12 4 82.19 3.60 12 12 -4 78.89 3.70 -10 -12 4 58.29 3.10 10 -12 -4 60.79 2.60 -10 12 4 57.49 2.90 -10 12 4 55.89 3.00 10 12 -4 57.39 3.00 -8 -12 4 1098.79 12.90 8 -12 -4 1087.39 13.30 8 -12 -4 1099.09 11.80 -8 12 4 1090.39 12.70 -8 12 4 1102.79 13.00 8 12 -4 1089.19 13.10 -6 -12 4 9.20 1.30 -6 -12 4 7.30 1.10 6 -12 -4 7.60 1.10 6 -12 -4 6.50 1.40 -6 12 4 4.70 1.10 -6 12 4 6.80 1.20 6 12 -4 4.60 1.20 4 -12 -4 319.37 6.00 -4 -12 4 323.07 5.40 -4 -12 4 309.57 5.00 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2.10 1.00 5 -13 -4 -0.20 0.60 -5 -13 4 1.60 0.90 -5 13 4 0.50 0.90 5 13 -4 0.10 0.90 -5 13 4 0.20 0.70 3 -13 -4 117.29 3.70 -3 -13 4 115.49 3.10 -3 13 4 120.59 3.50 3 13 -4 119.69 3.30 -3 13 4 112.29 3.00 3 13 -4 121.79 3.50 -3 13 4 115.69 2.90 -1 -13 4 12.00 1.30 1 -13 -4 12.70 1.60 -1 -13 4 11.70 1.40 1 13 -4 9.40 1.30 1 13 -4 9.10 1.40 -1 13 4 9.70 1.00 -1 13 4 11.80 1.50 -1 13 4 12.50 1.30 1 -13 4 56.29 2.30 1 -13 4 51.19 2.40 -1 -13 -4 54.19 2.50 1 13 4 58.19 2.60 -1 13 -4 52.39 2.40 1 13 4 56.39 2.20 -1 13 -4 55.29 2.40 -3 -13 -4 44.70 2.40 3 -13 4 44.80 2.20 3 -13 4 44.30 2.60 -3 13 -4 39.60 2.30 3 13 4 44.10 2.20 5 -13 4 61.29 3.10 5 -13 4 64.09 2.70 5 -13 4 60.49 3.00 -5 13 -4 61.29 2.90 5 13 4 62.49 2.90 7 -13 4 0.70 1.30 7 -13 4 2.80 1.10 -7 13 -4 1.60 1.30 7 13 4 0.80 1.30 12 -14 -4 40.70 2.50 -12 14 4 39.10 2.80 10 -14 -4 39.60 2.30 -10 -14 4 36.80 2.80 10 14 -4 38.00 2.80 -10 14 4 36.10 2.60 -10 14 4 36.70 2.70 8 -14 -4 107.89 4.10 8 -14 -4 111.19 3.20 -8 -14 4 105.69 3.70 -8 14 4 104.79 3.70 -8 14 4 110.59 3.70 8 14 -4 110.79 3.90 -6 -14 4 37.30 2.30 6 -14 -4 31.90 1.80 6 -14 -4 32.40 2.40 -6 -14 4 34.20 2.00 -6 14 4 29.70 2.20 -6 14 4 29.50 2.10 6 14 -4 34.50 2.30 -4 -14 4 1.10 0.80 -4 -14 4 0.70 0.80 4 -14 -4 0.50 1.00 -4 14 4 1.50 0.80 4 14 -4 1.10 1.00 -4 14 4 3.30 1.10 -4 14 4 2.70 1.00 -2 -14 4 10.20 1.30 2 -14 -4 9.70 1.50 -2 14 4 9.30 1.10 -2 14 4 7.30 1.30 2 14 -4 9.10 1.40 2 14 -4 9.40 1.40 -2 14 4 9.90 1.10 0 -14 4 7.90 1.30 0 -14 4 7.80 1.20 0 -14 -4 7.80 1.30 0 14 -4 8.20 1.30 0 14 4 11.30 1.30 0 14 4 9.80 1.50 0 14 -4 6.90 1.30 2 -14 4 30.30 2.20 -2 -14 -4 30.60 2.10 2 -14 4 35.10 2.00 -2 14 -4 30.50 2.10 2 14 4 32.50 2.00 -4 -14 -4 32.30 2.10 4 -14 4 39.00 2.20 4 -14 4 37.60 2.60 -4 14 -4 32.00 2.20 4 14 4 34.10 2.30 6 -14 4 8.20 1.50 6 -14 4 5.60 1.60 6 14 4 5.90 1.40 -6 14 -4 7.00 1.50 8 -14 4 0.40 1.10 8 -14 4 0.40 1.60 8 14 4 0.10 1.40 -8 14 -4 0.20 1.20 -11 -15 4 134.49 4.80 11 -15 -4 139.29 4.00 11 15 -4 142.19 4.70 -11 15 4 132.19 4.50 -11 15 4 140.49 4.70 9 -15 -4 5.20 1.60 -9 -15 4 4.50 1.50 9 -15 -4 3.80 1.10 -9 15 4 6.10 1.50 -9 15 4 5.50 1.40 9 15 -4 5.80 1.50 -7 -15 4 9.00 1.40 -7 -15 4 10.20 1.60 7 -15 -4 10.50 1.40 7 -15 -4 7.10 1.60 7 15 -4 11.10 1.70 -7 15 4 10.30 1.60 -7 15 4 10.00 1.60 -5 -15 4 59.99 2.50 5 -15 -4 57.39 3.00 -5 -15 4 56.19 2.60 5 15 -4 58.39 2.80 -5 15 4 57.49 2.80 -5 15 4 59.09 2.60 3 -15 -4 2.40 1.00 -3 -15 4 3.10 1.00 -3 15 4 2.00 1.00 -3 15 4 2.70 0.80 -3 15 4 3.10 1.00 3 15 -4 1.70 1.10 1 -15 -4 82.99 3.20 -1 -15 4 76.59 2.80 -1 15 4 80.99 2.60 1 15 -4 76.59 2.90 -1 15 4 80.39 2.40 1 15 -4 81.79 3.00 -1 15 4 72.79 3.00 1 -15 4 15.20 1.60 -1 -15 -4 18.10 1.80 1 -15 4 15.30 1.70 -1 15 -4 17.50 1.80 -1 15 -4 16.60 1.80 1 15 4 16.90 1.60 3 -15 4 269.17 5.40 3 -15 4 264.27 5.70 -3 -15 -4 269.57 5.50 -3 15 -4 267.97 5.40 3 15 4 262.87 5.20 5 -15 4 44.30 2.50 5 -15 4 45.60 3.00 5 15 4 44.00 2.70 -5 15 -4 47.60 2.70 7 -15 4 0.30 1.40 7 -15 4 0.00 1.00 -7 15 -4 0.10 1.10 7 15 4 2.30 1.30 10 -16 -4 1.10 1.00 -10 -16 4 -0.50 1.30 -10 16 4 1.10 1.30 -10 16 4 1.30 1.10 10 16 -4 0.20 1.20 8 -16 -4 193.88 4.20 8 -16 -4 186.98 5.50 -8 -16 4 191.78 5.10 8 16 -4 184.78 5.10 -8 16 4 183.78 5.00 -8 16 4 187.08 4.90 -6 -16 4 43.10 2.50 -6 -16 4 40.30 2.30 6 -16 -4 40.10 2.90 6 16 -4 37.20 2.60 -6 16 4 41.80 2.60 -6 16 4 41.50 2.50 -4 -16 4 20.50 2.00 4 -16 -4 25.00 2.40 -4 -16 4 21.10 1.90 4 16 -4 21.40 2.10 -4 16 4 19.80 2.00 -4 16 4 19.30 1.50 -4 16 4 18.40 1.70 2 -16 -4 71.09 3.20 -2 -16 4 70.29 2.70 2 16 -4 71.49 2.90 2 16 -4 72.09 3.00 -2 16 4 71.79 2.60 -2 16 4 73.69 3.00 -2 16 4 70.99 2.50 0 -16 4 21.80 2.00 0 -16 4 20.50 1.90 0 -16 -4 20.40 2.00 0 16 4 20.50 2.00 0 16 -4 22.20 2.00 0 16 4 19.80 1.60 0 16 -4 22.30 2.00 -2 -16 -4 4.90 1.30 2 -16 4 4.70 1.20 2 -16 4 4.60 1.40 2 16 4 5.40 1.20 -2 16 -4 6.00 1.60 -2 16 -4 4.80 1.30 4 -16 4 54.49 2.70 4 -16 4 50.29 3.10 -4 16 -4 54.19 2.80 4 16 4 54.39 2.70 6 -16 4 47.10 2.70 6 -16 4 43.40 3.10 -6 16 -4 41.70 2.70 6 16 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4.30 -8 -18 4 20.10 2.30 -8 -18 4 21.80 2.70 8 -18 -4 19.90 2.60 -8 18 4 22.70 2.40 -8 18 4 21.50 2.30 8 18 -4 25.10 2.40 6 -18 -4 127.79 4.70 -6 -18 4 129.79 4.00 -6 -18 4 130.59 4.30 -6 18 4 127.99 3.90 -6 18 4 129.19 4.30 6 18 -4 126.59 4.30 -6 18 4 130.79 3.40 4 -18 -4 58.89 3.20 -4 -18 4 61.49 3.00 -4 -18 4 67.29 3.00 4 18 -4 64.19 3.20 -4 18 4 61.39 2.70 -4 18 4 67.79 3.20 2 -18 -4 117.19 4.10 -2 -18 4 118.39 3.70 -2 18 4 121.19 3.40 -2 18 4 121.99 4.10 -2 18 4 124.39 3.30 2 18 -4 128.39 4.10 0 -18 -4 95.89 3.60 0 -18 4 89.99 3.40 0 -18 4 90.49 3.30 0 18 4 90.29 3.00 0 18 -4 90.49 3.40 0 18 -4 91.39 3.50 2 -18 4 46.20 2.80 -2 -18 -4 45.90 2.60 2 -18 4 43.50 2.50 -2 18 -4 42.90 2.70 -2 18 -4 44.20 2.60 2 18 4 47.20 2.50 4 -18 4 11.40 1.70 4 -18 4 9.50 1.90 4 18 4 9.70 1.60 -4 18 -4 9.20 1.60 6 -18 4 149.99 5.90 6 -18 4 154.28 4.60 -6 18 -4 151.78 4.60 6 18 4 159.28 4.70 9 -19 -4 6.00 1.80 -9 -19 4 7.20 1.80 -9 19 4 8.60 1.80 9 19 -4 6.10 1.80 -9 19 4 5.90 1.60 -7 -19 4 39.10 2.70 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139.89 4.40 -4 -20 4 145.19 4.40 4 -20 -4 145.79 4.90 -4 20 4 147.09 4.80 -4 20 4 142.49 4.10 4 20 -4 142.09 4.60 2 -20 -4 2.30 1.20 -2 -20 4 0.80 1.00 -2 -20 4 -0.20 1.10 2 20 -4 1.00 1.20 -2 20 4 0.60 1.20 -2 20 4 1.80 1.00 0 -20 4 8.10 1.60 0 -20 -4 6.50 1.50 0 -20 4 4.40 1.30 0 20 -4 6.80 1.60 0 20 4 5.10 1.20 0 20 -4 3.70 1.40 2 -20 4 13.20 2.00 2 -20 4 16.00 2.00 -2 -20 -4 13.20 1.80 -2 20 -4 18.30 2.30 2 20 4 16.10 1.80 -2 20 -4 13.90 1.90 4 -20 4 11.40 1.80 4 -20 4 14.40 2.30 -4 20 -4 13.30 2.00 4 20 4 16.70 2.10 -7 -21 4 126.19 4.70 -7 -21 4 124.49 4.40 7 -21 -4 121.49 5.00 -7 21 4 125.19 4.40 -7 21 4 114.59 4.40 7 21 -4 123.19 4.60 -5 -21 4 139.79 4.60 -5 -21 4 140.99 4.60 5 -21 -4 139.69 5.00 -5 21 4 139.69 4.30 -5 21 4 138.79 4.80 5 21 -4 144.59 4.80 -3 -21 4 120.19 4.20 -3 -21 4 114.39 4.10 3 -21 -4 123.59 4.60 -3 21 4 121.09 4.50 3 21 -4 118.59 4.40 -3 21 4 116.39 3.80 -1 -21 4 102.39 3.70 1 -21 -4 95.49 4.00 -1 -21 4 93.89 3.80 -1 -21 4 96.39 3.70 1 21 -4 89.39 3.90 -1 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-7 46.90 3.20 -9 7 7 44.00 3.20 -9 7 7 45.70 3.00 -7 7 7 2.40 1.30 5 -7 -7 -0.40 1.10 -5 7 7 -2.30 1.10 -5 7 7 -0.20 1.10 3 -7 -7 17.90 2.30 -3 7 7 1.30 1.20 -3 7 7 0.40 1.10 -1 -7 7 0.70 1.30 1 -7 -7 3.40 1.50 -1 7 7 2.90 1.30 1 7 -7 1.20 1.30 -1 7 7 1.90 1.20 -1 -7 -7 72.19 3.80 1 -7 7 75.69 3.60 1 -7 7 81.19 3.70 1 7 7 78.99 3.40 1 7 7 78.79 3.50 3 -7 7 25.80 2.60 8 -8 -7 11.10 1.80 -8 8 7 7.70 1.70 6 -8 -7 7.00 1.70 -6 8 7 9.00 1.80 -6 8 7 8.90 1.50 -4 -8 7 0.90 1.00 4 -8 -7 -0.10 1.20 -4 8 7 1.80 1.20 -4 8 7 4.10 1.30 2 -8 -7 22.40 2.40 -2 -8 7 23.40 2.20 -2 8 7 24.60 2.20 -2 8 7 22.50 2.20 0 -8 7 2.40 1.40 0 -8 -7 4.60 1.50 0 8 7 3.30 1.40 0 8 7 2.40 1.40 0 8 -7 4.10 1.50 2 -8 7 0.70 1.40 -2 -8 -7 1.30 1.60 2 -8 7 0.10 1.50 -2 8 -7 1.80 1.50 2 8 7 3.20 1.50 2 8 7 1.60 1.40 -9 9 7 58.79 3.20 7 -9 -7 70.49 3.50 -7 9 7 72.79 3.30 7 9 -7 70.49 3.40 -7 9 7 65.59 3.50 5 -9 -7 9.10 1.80 -5 9 7 9.50 1.60 -5 9 7 8.70 1.80 3 -9 -7 6.00 1.70 -3 -9 7 9.00 1.50 -3 9 7 6.70 1.50 -3 9 7 6.60 1.50 1 -9 -7 35.40 3.10 -1 -9 7 32.60 2.70 -1 9 7 31.90 2.50 -1 -9 -7 95.09 4.20 1 -9 7 94.89 4.00 -1 9 -7 100.69 3.90 1 9 7 100.39 3.90 1 9 7 99.59 4.00 8 10 -7 -0.30 1.30 6 -10 -7 1.40 1.40 -6 10 7 3.40 1.40 -6 10 7 1.50 1.40 -4 -10 7 0.20 1.00 4 -10 -7 0.10 1.30 -4 10 7 0.40 1.10 -4 10 7 -0.30 1.20 2 -10 -7 111.39 4.50 -2 -10 7 116.19 3.80 -2 -10 7 122.19 4.10 -2 10 7 113.19 4.10 -2 10 7 121.79 4.00 0 -10 7 19.20 2.30 0 -10 -7 16.90 2.30 0 10 7 14.30 1.90 0 10 7 16.70 2.00 0 10 -7 18.30 2.10 7 -11 -7 1.30 1.50 7 11 -7 0.90 1.50 -7 11 7 -0.40 1.40 -7 11 7 0.00 1.30 5 -11 -7 29.80 2.90 -5 -11 7 35.80 3.80 -5 11 7 30.70 2.80 -5 11 7 35.80 2.60 3 -11 -7 0.00 1.20 -3 -11 7 0.20 1.10 -3 11 7 -0.10 1.30 -3 11 7 0.70 1.20 -1 -11 7 -0.40 1.20 1 -11 -7 -0.70 1.30 -1 -11 7 -0.90 1.00 1 11 -7 0.90 1.20 -1 11 7 1.40 1.30 -1 11 7 -0.70 1.20 1 -11 7 17.40 3.60 -1 11 -7 17.60 3.40 6 -12 -7 29.30 2.90 -6 12 7 26.20 2.70 -6 12 7 29.40 3.20 4 -12 -7 24.60 2.60 -4 -12 7 25.60 2.30 -4 12 7 23.00 2.50 2 -12 -7 42.20 3.20 -2 -12 7 43.60 2.70 -2 -12 7 39.30 2.80 -2 12 7 43.70 2.80 -2 12 7 46.00 3.10 2 12 -7 42.80 3.00 0 -12 7 36.30 2.90 0 12 -7 39.90 3.80 -7 -13 7 39.30 3.50 7 13 -7 40.90 3.20 -5 -13 7 9.10 1.80 5 -13 -7 9.80 2.00 -5 -13 7 5.90 1.60 -5 13 7 8.90 1.90 -3 -13 7 0.20 1.10 3 -13 -7 0.20 1.40 -3 13 7 -0.70 1.30 3 13 -7 -2.70 1.30 -3 13 7 -0.60 1.30 -1 -13 7 11.80 2.90 -1 -13 7 16.10 2.20 -1 13 7 13.10 2.10 1 13 -7 16.90 3.70 -4 -14 7 1.80 1.50 -4 -14 7 -0.70 1.20 -2 14 7 109.09 4.70 -5 -15 7 1.30 2.10 -6 0 8 454.15 7.60 -4 0 8 132.29 4.50 4 0 -8 133.99 4.70 2 0 -8 486.85 9.60 -2 0 8 471.85 8.60 -7 -1 8 7.30 1.50 -7 1 8 3.20 1.60 -7 1 8 4.30 1.60 -5 -1 8 514.75 10.20 -5 1 8 520.45 8.20 -3 -1 8 14.40 2.00 3 -1 -8 14.60 2.10 -3 1 8 12.60 1.80 -3 1 8 13.30 2.10 3 1 -8 12.50 2.10 -6 2 8 4.00 1.30 4 -2 -8 1.70 1.40 -4 -2 8 0.80 1.40 4 2 -8 1.80 1.40 -4 2 8 -1.00 1.10 2 -2 -8 18.30 4.00 -2 -2 8 17.00 2.20 -2 2 8 19.60 2.20 0 2 8 -1.20 1.80 -7 3 8 33.10 3.20 5 -3 -8 80.69 3.80 -5 3 8 74.99 3.30 3 -3 -8 26.60 2.70 -3 3 8 21.30 2.20 -3 3 8 19.70 2.80 -1 -3 8 0.70 1.80 -1 3 8 -1.20 1.30 -6 4 8 14.30 2.10 4 -4 -8 81.89 4.00 -4 4 8 84.49 3.60 -2 -4 8 73.59 4.10 -2 4 8 73.09 3.80 5 -5 -8 26.60 2.70 -3 -5 8 7.00 1.80 -5 7 8 23.60 3.20 -3 -7 8 22.20 2.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 79615