data_mlw_2_0m_c _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 H1.74 Ca1.87 Cl0.27 Fe1.94 K0.57 Mg3.06 Na0.29 O23.73 Si7.65' _chemical_formula_weight 892.34 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 9.9088(4) _cell_length_b 18.1416(8) _cell_length_c 5.3265(2) _cell_angle_alpha 90 _cell_angle_beta 104.9370(10) _cell_angle_gamma 90 _cell_volume 925.15(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7833 _cell_measurement_theta_min 2.245 _cell_measurement_theta_max 33.3865 _exptl_crystal_description equant _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.203 _exptl_crystal_F_000 884 _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 2.947 _shelx_estimated_absorpt_T_min 0.547 _shelx_estimated_absorpt_T_max 0.676 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.651 _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 10361 _diffrn_reflns_av_unetI/netI 0.0087 _diffrn_reflns_av_R_equivalents 0.0150 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.245 _diffrn_reflns_theta_max 33.391 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.968 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.968 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.968 _diffrn_reflns_point_group_measured_fraction_full 0.990 _reflns_number_total 1791 _reflns_number_gt 1731 _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^)+(0.0187P)^2^+0.6225P] 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 0.0037(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1791 _refine_ls_number_parameters 123 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0151 _refine_ls_R_factor_gt 0.0143 _refine_ls_wR_factor_ref 0.0386 _refine_ls_wR_factor_gt 0.0382 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.079 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 0.0909(5) 0.500000 0.00845(9) Uani 0.611(3) 2 d S T P . . FeM1 Fe 0.000000 0.0911(3) 0.500000 0.00845(9) Uani 0.389(3) 2 d S T P . . MgM2 Mg 0.000000 0.17749(2) 0.000000 0.00602(9) Uani 0.650(3) 2 d S T P . . FeM2 Fe 0.000000 0.17749(2) 0.000000 0.00602(9) Uani 0.350(3) 2 d S T P . . MgM3 Mg 0.000000 0.000000 0.000000 0.00736(11) Uani 0.540(3) 4 d S T P . . FeM3 Fe 0.000000 0.000000 0.000000 0.00736(11) Uani 0.460(3) 4 d S T P . . M4 Ca 0.000000 0.27976(5) 0.500000 0.01038(12) Uani 0.934(5) 2 d S T P . . Si1 Si 0.27927(2) 0.08539(2) 0.30069(4) 0.00681(7) Uani 0.950(2) 1 d . . P . . Si2 Si 0.29066(2) 0.17273(2) 0.81017(4) 0.00613(7) Uani 0.962(2) 1 d . . P . . O1 O 0.10635(6) 0.08897(3) 0.21600(11) 0.01119(12) Uani 1 1 d . . . . . O2 O 0.12066(6) 0.17470(3) 0.73114(11) 0.01082(11) Uani 1 1 d . . . . . O3 O 0.10851(13) 0.000000 0.71147(19) 0.00988(17) Uani 0.8654(11) 2 d DS T P . . H3 H 0.200(3) 0.000000 0.762(8) 0.12(2) Uiso 0.8704 2 d DS . P . . Cl3 Cl 0.1646(3) 0.000000 0.7378(4) 0.00988(17) Uani 0.1346(11) 2 d S T P . . O4 O 0.36747(6) 0.24939(3) 0.79121(11) 0.01298(12) Uani 1 1 d . . . . . O5 O 0.34850(6) 0.13760(3) 0.10383(10) 0.01306(12) Uani 1 1 d . . . . . O6 O 0.34390(6) 0.11905(3) 0.60168(11) 0.01379(12) Uani 1 1 d . . . . . O7 O 0.33761(9) 0.000000 0.28846(18) 0.01669(17) Uani 1 2 d S T P . . AM K 0.4803(9) 0.000000 -0.0419(18) 0.063(2) Uani 0.286(3) 2 d S T P . . A2A Na 0.000000 0.2570(9) 0.500000 0.0038(15) Uiso 0.096(8) 2 d S . P . . A2B Na 0.500000 -0.0360(10) 0.000000 0.018(4) Uiso 0.050(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 0.00849(13) 0.01074(13) 0.00649(12) 0.000 0.00263(8) 0.000 FeM1 0.00849(13) 0.01074(13) 0.00649(12) 0.000 0.00263(8) 0.000 MgM2 0.00611(12) 0.00565(12) 0.00642(12) 0.000 0.00184(8) 0.000 FeM2 0.00611(12) 0.00565(12) 0.00642(12) 0.000 0.00184(8) 0.000 MgM3 0.00843(16) 0.00553(15) 0.00737(15) 0.000 0.00071(10) 0.000 FeM3 0.00843(16) 0.00553(15) 0.00737(15) 0.000 0.00071(10) 0.000 M4 0.01162(12) 0.0090(3) 0.01249(12) 0.000 0.00670(7) 0.000 Si1 0.00656(10) 0.00651(10) 0.00708(10) -0.00007(6) 0.00125(7) -0.00055(6) Si2 0.00576(10) 0.00644(10) 0.00619(10) 0.00083(6) 0.00155(6) -0.00032(6) O1 0.0103(2) 0.0137(3) 0.0097(2) -0.00087(17) 0.00278(18) -0.00250(18) O2 0.0074(2) 0.0133(2) 0.0115(2) 0.00175(18) 0.00182(17) 0.00071(18) O3 0.0087(5) 0.0103(3) 0.0103(4) 0.000 0.0018(4) 0.000 Cl3 0.0087(5) 0.0103(3) 0.0103(4) 0.000 0.0018(4) 0.000 O4 0.0144(2) 0.0107(2) 0.0143(2) 0.00036(19) 0.00457(19) -0.00304(19) O5 0.0109(2) 0.0161(3) 0.0114(2) 0.00521(19) 0.00155(18) 0.00049(19) O6 0.0105(2) 0.0166(3) 0.0143(3) -0.00413(19) 0.00333(19) 0.00082(19) O7 0.0135(4) 0.0131(4) 0.0225(4) 0.000 0.0029(3) 0.000 AM 0.073(4) 0.0457(15) 0.098(5) 0.000 0.075(4) 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 2.0547(6) . ? MgM1 O1 2.0547(6) 2_556 ? MgM1 O2 2.121(6) . ? MgM1 O2 2.121(6) 2_556 ? MgM1 O3 2.126(6) 5_556 ? MgM1 O3 2.126(6) . ? MgM1 Cl3 2.433(6) 5_556 ? MgM1 Cl3 2.433(6) . ? FeM1 O1 2.0548(6) . ? FeM1 O1 2.0548(6) 2_556 ? FeM1 O2 2.118(4) . ? FeM1 O2 2.118(4) 2_556 ? FeM1 O3 2.129(4) 5_556 ? FeM1 O3 2.129(4) . ? FeM1 Cl3 2.435(4) 5_556 ? FeM1 Cl3 2.435(4) . ? MgM2 O4 1.9919(6) 7_556 ? MgM2 O4 1.9919(6) 8_454 ? MgM2 O2 2.0894(6) 2_556 ? MgM2 O2 2.0894(6) 1_554 ? MgM2 O1 2.0949(6) . ? MgM2 O1 2.0949(6) 2 ? MgM3 O3 2.0905(11) 5_556 ? MgM3 O3 2.0905(11) 1_554 ? MgM3 O1 2.1010(6) 5 ? MgM3 O1 2.1010(6) 6 ? MgM3 O1 2.1010(6) 2 ? MgM3 O1 2.1010(6) . ? MgM3 Cl3 2.405(3) 5_556 ? MgM3 Cl3 2.405(3) 1_554 ? FeM3 O3 2.0905(11) 5_556 ? FeM3 O3 2.0905(11) 1_554 ? FeM3 O1 2.1010(6) 5 ? FeM3 O1 2.1010(6) 6 ? FeM3 O1 2.1010(6) 2 ? FeM3 O1 2.1010(6) . ? FeM3 Cl3 2.405(3) 5_556 ? FeM3 Cl3 2.405(3) 1_554 ? M4 O4 2.3368(6) 7_556 ? M4 O4 2.3368(6) 8_455 ? M4 O2 2.4124(10) 2_556 ? M4 O2 2.4124(10) . ? M4 O6 2.5471(9) 7_556 ? M4 O6 2.5471(9) 8_455 ? M4 O5 2.7057(8) 7_556 ? M4 O5 2.7057(8) 8_455 ? Si1 O1 1.6568(6) . ? Si1 O7 1.6607(4) . ? Si1 O6 1.6805(6) . ? Si1 O5 1.6847(6) . ? Si2 O4 1.6010(6) . ? Si2 O2 1.6280(6) . ? Si2 O5 1.6489(6) 1_556 ? Si2 O6 1.6619(6) . ? O2 A2A 2.102(11) . ? O3 Cl3 0.537(2) . ? Cl3 AM 3.044(9) 1_556 ? Cl3 A2B 3.321(5) 5_656 ? Cl3 A2B 3.321(5) 1_556 ? Cl3 AM 3.474(9) 5_656 ? O4 A2A 2.2791(10) 7_556 ? O5 A2B 2.526(14) 5_655 ? O5 A2A 2.954(10) 7_556 ? O5 AM 3.010(6) . ? O5 AM 3.084(6) 5_655 ? O6 A2B 2.733(10) 5_656 ? O6 A2A 2.859(12) 7_556 ? O6 AM 2.962(6) 1_556 ? O6 AM 3.331(6) 5_656 ? O7 AM 2.491(10) 5_655 ? O7 AM 2.525(11) . ? O7 A2B 2.579(5) . ? O7 A2B 2.579(5) 5_655 ? AM AM 0.512(16) 5_655 ? AM A2B 0.702(16) . ? AM A2B 0.702(16) 5_655 ? A2B A2B 1.31(4) 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 178.1(5) . 2_556 ? O1 MgM1 O2 96.90(18) . . ? O1 MgM1 O2 84.50(15) 2_556 . ? O1 MgM1 O2 84.50(15) . 2_556 ? O1 MgM1 O2 96.90(18) 2_556 2_556 ? O2 MgM1 O2 88.4(3) . 2_556 ? O1 MgM1 O3 83.23(17) . 5_556 ? O1 MgM1 O3 95.3(2) 2_556 5_556 ? O2 MgM1 O3 174.9(3) . 5_556 ? O2 MgM1 O3 96.66(3) 2_556 5_556 ? O1 MgM1 O3 95.3(2) . . ? O1 MgM1 O3 83.23(17) 2_556 . ? O2 MgM1 O3 96.66(3) . . ? O2 MgM1 O3 174.9(3) 2_556 . ? O3 MgM1 O3 78.3(3) 5_556 . ? O1 MgM1 Cl3 90.43(17) . 5_556 ? O1 MgM1 Cl3 88.26(17) 2_556 5_556 ? O2 MgM1 Cl3 171.93(13) . 5_556 ? O2 MgM1 Cl3 88.95(5) 2_556 5_556 ? O3 MgM1 Cl3 11.12(4) 5_556 5_556 ? O3 MgM1 Cl3 86.0(3) . 5_556 ? O1 MgM1 Cl3 88.26(16) . . ? O1 MgM1 Cl3 90.44(17) 2_556 . ? O2 MgM1 Cl3 88.95(5) . . ? O2 MgM1 Cl3 171.93(13) 2_556 . ? O3 MgM1 Cl3 86.0(3) 5_556 . ? O3 MgM1 Cl3 11.12(4) . . ? Cl3 MgM1 Cl3 94.7(3) 5_556 . ? O1 FeM1 O1 177.9(3) . 2_556 ? O1 FeM1 O2 96.98(12) . . ? O1 FeM1 O2 84.56(10) 2_556 . ? O1 FeM1 O2 84.56(10) . 2_556 ? O1 FeM1 O2 96.98(12) 2_556 2_556 ? O2 FeM1 O2 88.5(2) . 2_556 ? O1 FeM1 O3 83.16(11) . 5_556 ? O1 FeM1 O3 95.17(13) 2_556 5_556 ? O2 FeM1 O3 174.79(19) . 5_556 ? O2 FeM1 O3 96.65(3) 2_556 5_556 ? O1 FeM1 O3 95.17(13) . . ? O1 FeM1 O3 83.16(11) 2_556 . ? O2 FeM1 O3 96.65(3) . . ? O2 FeM1 O3 174.79(19) 2_556 . ? O3 FeM1 O3 78.16(19) 5_556 . ? O1 FeM1 Cl3 90.36(12) . 5_556 ? O1 FeM1 Cl3 88.18(12) 2_556 5_556 ? O2 FeM1 Cl3 171.98(9) . 5_556 ? O2 FeM1 Cl3 88.94(5) 2_556 5_556 ? O3 FeM1 Cl3 11.12(4) 5_556 5_556 ? O3 FeM1 Cl3 85.86(19) . 5_556 ? O1 FeM1 Cl3 88.19(12) . . ? O1 FeM1 Cl3 90.36(12) 2_556 . ? O2 FeM1 Cl3 88.94(5) . . ? O2 FeM1 Cl3 171.98(9) 2_556 . ? O3 FeM1 Cl3 85.86(19) 5_556 . ? O3 FeM1 Cl3 11.12(4) . . ? Cl3 FeM1 Cl3 94.5(2) 5_556 . ? O4 MgM2 O4 96.50(4) 7_556 8_454 ? O4 MgM2 O2 92.57(2) 7_556 2_556 ? O4 MgM2 O2 89.28(2) 8_454 2_556 ? O4 MgM2 O2 89.28(2) 7_556 1_554 ? O4 MgM2 O2 92.57(2) 8_454 1_554 ? O2 MgM2 O2 177.22(3) 2_556 1_554 ? O4 MgM2 O1 92.18(2) 7_556 . ? O4 MgM2 O1 169.43(2) 8_454 . ? O2 MgM2 O1 84.30(2) 2_556 . ? O2 MgM2 O1 93.56(2) 1_554 . ? O4 MgM2 O1 169.44(2) 7_556 2 ? O4 MgM2 O1 92.18(2) 8_454 2 ? O2 MgM2 O1 93.56(2) 2_556 2 ? O2 MgM2 O1 84.30(2) 1_554 2 ? O1 MgM2 O1 79.89(3) . 2 ? O3 MgM3 O3 180.00(5) 5_556 1_554 ? O3 MgM3 O1 97.02(3) 5_556 5 ? O3 MgM3 O1 82.98(3) 1_554 5 ? O3 MgM3 O1 82.98(3) 5_556 6 ? O3 MgM3 O1 97.02(3) 1_554 6 ? O1 MgM3 O1 79.62(3) 5 6 ? O3 MgM3 O1 97.02(3) 5_556 2 ? O3 MgM3 O1 82.98(3) 1_554 2 ? O1 MgM3 O1 100.38(3) 5 2 ? O1 MgM3 O1 180.00(2) 6 2 ? O3 MgM3 O1 82.98(3) 5_556 . ? O3 MgM3 O1 97.02(3) 1_554 . ? O1 MgM3 O1 180.0 5 . ? O1 MgM3 O1 100.39(3) 6 . ? O1 MgM3 O1 79.61(3) 2 . ? O3 MgM3 Cl3 11.14(6) 5_556 5_556 ? O3 MgM3 Cl3 168.86(6) 1_554 5_556 ? O1 MgM3 Cl3 89.91(4) 5 5_556 ? O1 MgM3 Cl3 90.09(4) 6 5_556 ? O1 MgM3 Cl3 89.91(4) 2 5_556 ? O1 MgM3 Cl3 90.09(4) . 5_556 ? O3 MgM3 Cl3 168.86(6) 5_556 1_554 ? O3 MgM3 Cl3 11.14(6) 1_554 1_554 ? O1 MgM3 Cl3 90.09(4) 5 1_554 ? O1 MgM3 Cl3 89.91(4) 6 1_554 ? O1 MgM3 Cl3 90.09(4) 2 1_554 ? O1 MgM3 Cl3 89.91(4) . 1_554 ? Cl3 MgM3 Cl3 180.00(8) 5_556 1_554 ? O3 FeM3 O3 180.00(5) 5_556 1_554 ? O3 FeM3 O1 97.02(3) 5_556 5 ? O3 FeM3 O1 82.98(3) 1_554 5 ? O3 FeM3 O1 82.98(3) 5_556 6 ? O3 FeM3 O1 97.02(3) 1_554 6 ? O1 FeM3 O1 79.62(3) 5 6 ? O3 FeM3 O1 97.02(3) 5_556 2 ? O3 FeM3 O1 82.98(3) 1_554 2 ? O1 FeM3 O1 100.38(3) 5 2 ? O1 FeM3 O1 180.00(2) 6 2 ? O3 FeM3 O1 82.98(3) 5_556 . ? O3 FeM3 O1 97.02(3) 1_554 . ? O1 FeM3 O1 180.0 5 . ? O1 FeM3 O1 100.39(3) 6 . ? O1 FeM3 O1 79.61(3) 2 . ? O3 FeM3 Cl3 11.14(6) 5_556 5_556 ? O3 FeM3 Cl3 168.86(6) 1_554 5_556 ? O1 FeM3 Cl3 89.91(4) 5 5_556 ? O1 FeM3 Cl3 90.09(4) 6 5_556 ? O1 FeM3 Cl3 89.91(4) 2 5_556 ? O1 FeM3 Cl3 90.09(4) . 5_556 ? O3 FeM3 Cl3 168.86(6) 5_556 1_554 ? O3 FeM3 Cl3 11.14(6) 1_554 1_554 ? O1 FeM3 Cl3 90.09(4) 5 1_554 ? O1 FeM3 Cl3 89.91(4) 6 1_554 ? O1 FeM3 Cl3 90.09(4) 2 1_554 ? O1 FeM3 Cl3 89.91(4) . 1_554 ? Cl3 FeM3 Cl3 180.00(8) 5_556 1_554 ? O4 M4 O4 153.84(5) 7_556 8_455 ? O4 M4 O2 76.81(3) 7_556 2_556 ? O4 M4 O2 82.56(3) 8_455 2_556 ? O4 M4 O2 82.56(3) 7_556 . ? O4 M4 O2 76.81(3) 8_455 . ? O2 M4 O2 75.61(4) 2_556 . ? O4 M4 O6 63.00(2) 7_556 7_556 ? O4 M4 O6 141.29(4) 8_455 7_556 ? O2 M4 O6 135.169(19) 2_556 7_556 ? O2 M4 O6 115.449(19) . 7_556 ? O4 M4 O6 141.29(4) 7_556 8_455 ? O4 M4 O6 63.00(2) 8_455 8_455 ? O2 M4 O6 115.448(19) 2_556 8_455 ? O2 M4 O6 135.168(19) . 8_455 ? O6 M4 O6 87.77(4) 7_556 8_455 ? O4 M4 O5 110.45(2) 7_556 7_556 ? O4 M4 O5 84.34(2) 8_455 7_556 ? O2 M4 O5 159.75(3) 2_556 7_556 ? O2 M4 O5 86.410(19) . 7_556 ? O6 M4 O5 61.40(2) 7_556 7_556 ? O6 M4 O5 71.34(3) 8_455 7_556 ? O4 M4 O5 84.34(2) 7_556 8_455 ? O4 M4 O5 110.45(2) 8_455 8_455 ? O2 M4 O5 86.409(19) 2_556 8_455 ? O2 M4 O5 159.75(3) . 8_455 ? O6 M4 O5 71.34(3) 7_556 8_455 ? O6 M4 O5 61.40(2) 8_455 8_455 ? O5 M4 O5 112.71(4) 7_556 8_455 ? O1 Si1 O7 111.83(4) . . ? O1 Si1 O6 111.01(3) . . ? O7 Si1 O6 108.99(4) . . ? O1 Si1 O5 111.53(3) . . ? O7 Si1 O5 107.36(4) . . ? O6 Si1 O5 105.87(3) . . ? O4 Si2 O2 116.21(3) . . ? O4 Si2 O5 109.93(3) . 1_556 ? O2 Si2 O5 109.71(3) . 1_556 ? O4 Si2 O6 103.23(3) . . ? O2 Si2 O6 109.00(3) . . ? O5 Si2 O6 108.35(3) 1_556 . ? Si1 O1 MgM1 119.40(3) . . ? Si1 O1 FeM1 119.40(3) . . ? MgM1 O1 FeM1 0.1(4) . . ? Si1 O1 MgM2 121.20(3) . . ? MgM1 O1 MgM2 96.35(18) . . ? FeM1 O1 MgM2 96.27(12) . . ? Si1 O1 MgM3 117.17(3) . . ? MgM1 O1 MgM3 97.82(18) . . ? FeM1 O1 MgM3 97.90(12) . . ? MgM2 O1 MgM3 100.25(2) . . ? Si1 O1 FeM3 117.17(3) . . ? MgM1 O1 FeM3 97.82(18) . . ? FeM1 O1 FeM3 97.90(12) . . ? MgM2 O1 FeM3 100.25(2) . . ? MgM3 O1 FeM3 0.0 . . ? Si2 O2 MgM2 124.06(3) . 1_556 ? Si2 O2 A2A 124.2(2) . . ? MgM2 O2 A2A 92.55(3) 1_556 . ? Si2 O2 FeM1 121.73(7) . . ? MgM2 O2 FeM1 94.52(2) 1_556 . ? A2A O2 FeM1 91.0(3) . . ? Si2 O2 MgM1 121.68(11) . . ? MgM2 O2 MgM1 94.52(2) 1_556 . ? A2A O2 MgM1 91.1(3) . . ? FeM1 O2 MgM1 0.1(3) . . ? Si2 O2 M4 119.54(3) . . ? MgM2 O2 M4 91.99(2) 1_556 . ? A2A O2 M4 6.9(3) . . ? FeM1 O2 M4 97.93(10) . . ? MgM1 O2 M4 98.00(16) . . ? Cl3 O3 MgM3 120.1(3) . 1_556 ? Cl3 O3 MgM1 119.11(17) . 5_556 ? MgM3 O3 MgM1 95.96(4) 1_556 5_556 ? Cl3 O3 MgM1 119.11(17) . . ? MgM3 O3 MgM1 95.96(4) 1_556 . ? MgM1 O3 MgM1 101.7(3) 5_556 . ? Cl3 O3 FeM1 119.06(16) . . ? MgM3 O3 FeM1 95.95(4) 1_556 . ? MgM1 O3 FeM1 101.78(7) 5_556 . ? MgM1 O3 FeM1 0.1(2) . . ? O3 Cl3 MgM3 48.7(3) . 1_556 ? O3 Cl3 MgM1 49.77(17) . 5_556 ? MgM3 Cl3 MgM1 80.69(8) 1_556 5_556 ? O3 Cl3 MgM1 49.77(17) . . ? MgM3 Cl3 MgM1 80.69(8) 1_556 . ? MgM1 Cl3 MgM1 85.3(3) 5_556 . ? O3 Cl3 FeM1 49.82(15) . . ? MgM3 Cl3 FeM1 80.70(8) 1_556 . ? MgM1 Cl3 FeM1 85.39(10) 5_556 . ? MgM1 Cl3 FeM1 0.1(2) . . ? O3 Cl3 AM 172.7(4) . 1_556 ? MgM3 Cl3 AM 124.0(2) 1_556 1_556 ? MgM1 Cl3 AM 133.25(15) 5_556 1_556 ? MgM1 Cl3 AM 133.25(15) . 1_556 ? FeM1 Cl3 AM 133.19(12) . 1_556 ? O3 Cl3 A2B 165.0(3) . 5_656 ? MgM3 Cl3 A2B 120.71(9) 1_556 5_656 ? MgM1 Cl3 A2B 144.7(3) 5_556 5_656 ? MgM1 Cl3 A2B 123.3(3) . 5_656 ? FeM1 Cl3 A2B 123.3(3) . 5_656 ? AM Cl3 A2B 11.7(3) 1_556 5_656 ? O3 Cl3 A2B 165.0(3) . 1_556 ? MgM3 Cl3 A2B 120.71(9) 1_556 1_556 ? MgM1 Cl3 A2B 123.3(3) 5_556 1_556 ? MgM1 Cl3 A2B 144.7(3) . 1_556 ? FeM1 Cl3 A2B 144.7(3) . 1_556 ? AM Cl3 A2B 11.7(3) 1_556 1_556 ? A2B Cl3 A2B 22.7(6) 5_656 1_556 ? O3 Cl3 AM 167.8(4) . 5_656 ? MgM3 Cl3 AM 119.10(19) 1_556 5_656 ? MgM1 Cl3 AM 134.87(15) 5_556 5_656 ? MgM1 Cl3 AM 134.87(15) . 5_656 ? FeM1 Cl3 AM 134.81(11) . 5_656 ? AM Cl3 AM 4.9(4) 1_556 5_656 ? A2B Cl3 AM 11.6(3) 5_656 5_656 ? A2B Cl3 AM 11.6(3) 1_556 5_656 ? Si2 O4 MgM2 143.03(4) . 7_556 ? Si2 O4 A2A 111.4(4) . 7_556 ? MgM2 O4 A2A 90.1(3) 7_556 7_556 ? Si2 O4 M4 101.71(4) . 7_556 ? MgM2 O4 M4 96.83(3) 7_556 7_556 ? A2A O4 M4 10.1(4) 7_556 7_556 ? Si2 O5 Si1 135.23(4) 1_554 . ? Si2 O5 A2B 98.92(12) 1_554 5_655 ? Si1 O5 A2B 95.0(3) . 5_655 ? Si2 O5 M4 120.86(4) 1_554 7_556 ? Si1 O5 M4 93.39(3) . 7_556 ? A2B O5 M4 109.47(14) 5_655 7_556 ? Si2 O5 A2A 114.6(2) 1_554 7_556 ? Si1 O5 A2A 97.62(15) . 7_556 ? A2B O5 A2A 114.0(2) 5_655 7_556 ? M4 O5 A2A 6.7(2) 7_556 7_556 ? Si2 O5 AM 98.26(17) 1_554 . ? Si1 O5 AM 88.14(17) . . ? A2B O5 AM 10.6(3) 5_655 . ? M4 O5 AM 118.05(15) 7_556 . ? A2A O5 AM 123.1(2) 7_556 . ? Si2 O5 AM 106.12(17) 1_554 5_655 ? Si1 O5 AM 86.27(17) . 5_655 ? A2B O5 AM 8.8(3) 5_655 5_655 ? M4 O5 AM 108.78(14) 7_556 5_655 ? A2A O5 AM 114.1(2) 7_556 5_655 ? AM O5 AM 9.5(3) . 5_655 ? Si2 O6 Si1 137.89(4) . . ? Si2 O6 M4 91.98(3) . 7_556 ? Si1 O6 M4 99.32(3) . 7_556 ? Si2 O6 A2B 91.0(2) . 5_656 ? Si1 O6 A2B 122.7(3) . 5_656 ? M4 O6 A2B 108.0(2) 7_556 5_656 ? Si2 O6 A2A 86.92(17) . 7_556 ? Si1 O6 A2A 101.34(7) . 7_556 ? M4 O6 A2A 5.74(18) 7_556 7_556 ? A2B O6 A2A 110.8(3) 5_656 7_556 ? Si2 O6 AM 99.78(18) . 1_556 ? Si1 O6 AM 110.20(14) . 1_556 ? M4 O6 AM 117.40(16) 7_556 1_556 ? A2B O6 AM 13.4(3) 5_656 1_556 ? A2A O6 AM 121.01(19) 7_556 1_556 ? Si2 O6 AM 96.20(15) . 5_656 ? Si1 O6 AM 115.96(11) . 5_656 ? M4 O6 AM 112.39(14) 7_556 5_656 ? A2B O6 AM 7.0(4) 5_656 5_656 ? A2A O6 AM 115.65(17) 7_556 5_656 ? AM O6 AM 6.5(2) 1_556 5_656 ? Si1 O7 Si1 137.77(6) . 6 ? Si1 O7 AM 109.12(4) . 5_655 ? Si1 O7 AM 109.12(4) 6 5_655 ? Si1 O7 AM 106.88(5) . . ? Si1 O7 AM 106.88(5) 6 . ? AM O7 AM 11.7(4) 5_655 . ? Si1 O7 A2B 122.5(4) . . ? Si1 O7 A2B 93.7(4) 6 . ? AM O7 A2B 15.8(4) 5_655 . ? AM O7 A2B 15.8(4) . . ? Si1 O7 A2B 93.7(4) . 5_655 ? Si1 O7 A2B 122.5(4) 6 5_655 ? AM O7 A2B 15.8(4) 5_655 5_655 ? AM O7 A2B 15.8(4) . 5_655 ? A2B O7 A2B 29.4(8) . 5_655 ? AM AM A2B 68.6(9) 5_655 . ? AM AM A2B 68.6(9) 5_655 5_655 ? A2B AM A2B 137.2(19) . 5_655 ? AM AM O7 88(2) 5_655 5_655 ? A2B AM O7 89.3(8) . 5_655 ? A2B AM O7 89.3(8) 5_655 5_655 ? AM AM O7 80(2) 5_655 . ? A2B AM O7 86.5(9) . . ? A2B AM O7 86.5(9) 5_655 . ? O7 AM O7 168.3(4) 5_655 . ? AM AM O6 132.7(3) 5_655 6_554 ? A2B AM O6 64.4(9) . 6_554 ? A2B AM O6 157.9(11) 5_655 6_554 ? O7 AM O6 86.3(2) 5_655 6_554 ? O7 AM O6 101.6(2) . 6_554 ? AM AM O6 132.7(3) 5_655 1_554 ? A2B AM O6 157.9(11) . 1_554 ? A2B AM O6 64.4(9) 5_655 1_554 ? O7 AM O6 86.3(2) 5_655 1_554 ? O7 AM O6 101.6(2) . 1_554 ? O6 AM O6 93.6(2) 6_554 1_554 ? AM AM O5 93.4(13) 5_655 . ? A2B AM O5 142.6(11) . . ? A2B AM O5 41.4(7) 5_655 . ? O7 AM O5 123.87(17) 5_655 . ? O7 AM O5 57.48(17) . . ? O6 AM O5 127.8(3) 6_554 . ? O6 AM O5 53.42(7) 1_554 . ? AM AM O5 93.4(13) 5_655 6 ? A2B AM O5 41.4(7) . 6 ? A2B AM O5 142.6(11) 5_655 6 ? O7 AM O5 123.87(17) 5_655 6 ? O7 AM O5 57.48(17) . 6 ? O6 AM O5 53.42(7) 6_554 6 ? O6 AM O5 127.8(3) 1_554 6 ? O5 AM O5 112.1(3) . 6 ? AM AM Cl3 144(3) 5_655 1_554 ? A2B AM Cl3 107.3(9) . 1_554 ? A2B AM Cl3 107.3(9) 5_655 1_554 ? O7 AM Cl3 127.5(3) 5_655 1_554 ? O7 AM Cl3 64.2(2) . 1_554 ? O6 AM Cl3 59.95(14) 6_554 1_554 ? O6 AM Cl3 59.95(14) 1_554 1_554 ? O5 AM Cl3 68.20(17) . 1_554 ? O5 AM Cl3 68.20(17) 6 1_554 ? AM AM O5 77.0(13) 5_655 2_655 ? A2B AM O5 132.2(10) . 2_655 ? A2B AM O5 33.3(7) 5_655 2_655 ? O7 AM O5 56.64(16) 5_655 2_655 ? O7 AM O5 119.79(19) . 2_655 ? O6 AM O5 134.0(4) 6_554 2_655 ? O6 AM O5 60.91(9) 1_554 2_655 ? O5 AM O5 69.11(3) . 2_655 ? O5 AM O5 170.5(3) 6 2_655 ? Cl3 AM O5 119.85(15) 1_554 2_655 ? AM AM O5 77.0(13) 5_655 5_655 ? A2B AM O5 33.3(7) . 5_655 ? A2B AM O5 132.2(10) 5_655 5_655 ? O7 AM O5 56.64(16) 5_655 5_655 ? O7 AM O5 119.79(19) . 5_655 ? O6 AM O5 60.91(9) 6_554 5_655 ? O6 AM O5 134.0(4) 1_554 5_655 ? O5 AM O5 170.5(3) . 5_655 ? O5 AM O5 69.11(3) 6 5_655 ? Cl3 AM O5 119.85(15) 1_554 5_655 ? O5 AM O5 108.1(3) 2_655 5_655 ? O2 A2A O2 89.4(6) 2_556 . ? O2 A2A O4 91.2(3) 2_556 8_455 ? O2 A2A O4 84.6(3) . 8_455 ? O2 A2A O4 84.6(3) 2_556 7_556 ? O2 A2A O4 91.2(3) . 7_556 ? O4 A2A O4 174.1(8) 8_455 7_556 ? O2 A2A O6 134.57(10) 2_556 7_556 ? O2 A2A O6 114.58(10) . 7_556 ? O4 A2A O6 127.2(5) 8_455 7_556 ? O4 A2A O6 58.4(2) 7_556 7_556 ? O2 A2A O6 114.58(10) 2_556 8_455 ? O2 A2A O6 134.57(10) . 8_455 ? O4 A2A O6 58.4(2) 8_455 8_455 ? O4 A2A O6 127.2(5) 7_556 8_455 ? O6 A2A O6 76.3(4) 7_556 8_455 ? O2 A2A O5 170.3(3) 2_556 7_556 ? O2 A2A O5 86.21(7) . 7_556 ? O4 A2A O5 79.8(2) 8_455 7_556 ? O4 A2A O5 104.1(3) 7_556 7_556 ? O6 A2A O5 55.0(2) 7_556 7_556 ? O6 A2A O5 63.6(3) 8_455 7_556 ? O2 A2A O5 86.20(7) 2_556 8_455 ? O2 A2A O5 170.4(3) . 8_455 ? O4 A2A O5 104.1(3) 8_455 8_455 ? O4 A2A O5 79.8(2) 7_556 8_455 ? O6 A2A O5 63.6(3) 7_556 8_455 ? O6 A2A O5 55.0(2) 8_455 8_455 ? O5 A2A O5 99.4(5) 7_556 8_455 ? O2 A2A FeM1 44.7(3) 2_556 . ? O2 A2A FeM1 44.7(3) . . ? O4 A2A FeM1 87.1(4) 8_455 . ? O4 A2A FeM1 87.1(4) 7_556 . ? O6 A2A FeM1 141.85(19) 7_556 . ? O6 A2A FeM1 141.85(19) 8_455 . ? O5 A2A FeM1 130.3(2) 7_556 . ? O5 A2A FeM1 130.3(2) 8_455 . ? O2 A2A MgM1 44.7(3) 2_556 . ? O2 A2A MgM1 44.7(3) . . ? O4 A2A MgM1 87.1(4) 8_455 . ? O4 A2A MgM1 87.1(4) 7_556 . ? O6 A2A MgM1 141.85(19) 7_556 . ? O6 A2A MgM1 141.85(19) 8_455 . ? O5 A2A MgM1 130.3(2) 7_556 . ? O5 A2A MgM1 130.3(2) 8_455 . ? FeM1 A2A MgM1 0.0 . . ? O2 A2A MgM2 92.7(4) 2_556 1_556 ? O2 A2A MgM2 43.56(13) . 1_556 ? O4 A2A MgM2 41.12(12) 8_455 1_556 ? O4 A2A MgM2 134.8(4) 7_556 1_556 ? O6 A2A MgM2 131.6(2) 7_556 1_556 ? O6 A2A MgM2 94.90(9) 8_455 1_556 ? O5 A2A MgM2 78.19(4) 7_556 1_556 ? O5 A2A MgM2 145.20(16) 8_455 1_556 ? FeM1 A2A MgM2 61.5(3) . 1_556 ? MgM1 A2A MgM2 61.5(3) . 1_556 ? O2 A2A MgM2 43.56(13) 2_556 . ? O2 A2A MgM2 92.7(4) . . ? O4 A2A MgM2 134.8(4) 8_455 . ? O4 A2A MgM2 41.12(12) 7_556 . ? O6 A2A MgM2 94.90(9) 7_556 . ? O6 A2A MgM2 131.6(2) 8_455 . ? O5 A2A MgM2 145.20(16) 7_556 . ? O5 A2A MgM2 78.19(4) 8_455 . ? FeM1 A2A MgM2 61.5(3) . . ? MgM1 A2A MgM2 61.5(3) . . ? MgM2 A2A MgM2 123.1(5) 1_556 . ? AM A2B AM 42.8(19) . 5_655 ? AM A2B A2B 21.4(9) . 5_655 ? AM A2B A2B 21.4(9) 5_655 5_655 ? AM A2B O5 128.0(8) . 6 ? AM A2B O5 137.9(9) 5_655 6 ? A2B A2B O5 136.8(3) 5_655 6 ? AM A2B O5 137.9(9) . 5_655 ? AM A2B O5 128.0(8) 5_655 5_655 ? A2B A2B O5 136.8(3) 5_655 5_655 ? O5 A2B O5 86.3(6) 6 5_655 ? AM A2B O7 74.9(9) . 5_655 ? AM A2B O7 77.8(10) 5_655 5_655 ? A2B A2B O7 75.3(4) 5_655 5_655 ? O5 A2B O7 144.3(6) 6 5_655 ? O5 A2B O7 63.73(12) 5_655 5_655 ? AM A2B O7 77.7(10) . . ? AM A2B O7 74.9(9) 5_655 . ? A2B A2B O7 75.3(4) 5_655 . ? O5 A2B O7 63.73(12) 6 . ? O5 A2B O7 144.3(6) 5_655 . ? O7 A2B O7 150.6(8) 5_655 . ? AM A2B O6 102.2(7) . 6_554 ? AM A2B O6 144.6(12) 5_655 6_554 ? A2B A2B O6 123.4(3) 5_655 6_554 ? O5 A2B O6 61.2(3) 6 6_554 ? O5 A2B O6 71.2(4) 5_655 6_554 ? O7 A2B O6 89.56(13) 5_655 6_554 ? O7 A2B O6 106.68(17) . 6_554 ? AM A2B O6 144.6(12) . 5_656 ? AM A2B O6 102.2(7) 5_655 5_656 ? A2B A2B O6 123.4(3) 5_655 5_656 ? O5 A2B O6 71.2(4) 6 5_656 ? O5 A2B O6 61.2(3) 5_655 5_656 ? O7 A2B O6 106.68(17) 5_655 5_656 ? O7 A2B O6 89.57(13) . 5_656 ? O6 A2B O6 113.1(6) 6_554 5_656 ? AM A2B Si1 104.6(9) . 6 ? AM A2B Si1 106.0(9) 5_655 6 ? A2B A2B Si1 106.5(3) 5_655 6 ? O5 A2B Si1 32.13(5) 6 6 ? O5 A2B Si1 115.7(6) 5_655 6 ? O7 A2B Si1 174.2(2) 5_655 6 ? O7 A2B Si1 31.68(7) . 6 ? O6 A2B Si1 84.8(3) 6_554 6 ? O6 A2B Si1 77.1(2) 5_656 6 ? AM A2B Si1 106.0(9) . 5_655 ? AM A2B Si1 104.6(9) 5_655 5_655 ? A2B A2B Si1 106.5(3) 5_655 5_655 ? O5 A2B Si1 115.7(6) 6 5_655 ? O5 A2B Si1 32.13(5) 5_655 5_655 ? O7 A2B Si1 31.68(7) 5_655 5_655 ? O7 A2B Si1 174.2(2) . 5_655 ? O6 A2B Si1 77.1(2) 6_554 5_655 ? O6 A2B Si1 84.8(3) 5_656 5_655 ? Si1 A2B Si1 147.0(6) 6 5_655 ? AM A2B Si2 120.8(8) . 6_554 ? AM A2B Si2 156.9(10) 5_655 6_554 ? A2B A2B Si2 140.3(2) 5_655 6_554 ? O5 A2B Si2 30.35(16) 6 6_554 ? O5 A2B Si2 75.0(4) 5_655 6_554 ? O7 A2B Si2 117.3(3) 5_655 6_554 ? O7 A2B Si2 86.1(2) . 6_554 ? O6 A2B Si2 31.03(15) 6_554 6_554 ? O6 A2B Si2 90.5(5) 5_656 6_554 ? Si1 A2B Si2 57.8(2) 6 6_554 ? Si1 A2B Si2 95.5(4) 5_655 6_554 ? _refine_diff_density_max 0.398 _refine_diff_density_min -0.284 _refine_diff_density_rms 0.059 _shelx_res_file ; TITL mlw_2_0m_c.res in C2/m mlw_2_0m_c.res created by SHELXL-2018/3 at 10:13:08 on 25-Feb-2020 REM Old TITL mlw_2_0m in C2/m REM SHELXT solution in Cm REM R1 0.090, Rweak 0.003, Alpha 0.041, Orientation as input REM Flack x = 0.498 ( 0.015 ) from Parsons' quotients REM Formula found by SHELXT: Ca7 Na4 O21 Si8 CELL 0.71073 9.9088 18.1416 5.3265 90.000 104.937 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 47.461 3.481 0.5840 6.1268 15.297 3.7345 3.873 0.538 0 1.1425 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 OMIT -2 6 1 OMIT 2 0 0 OMIT -6 6 3 OMIT 4 26 1 OMIT 4 0 0 OMIT 0 0 2 OMIT 2 12 2 OMIT 5 1 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 0.018700 0.622500 EXTI 0.003657 FVAR 0.33422 0.61131 0.65046 0.53990 0.93364 0.95009 0.96206 FVAR 0.86544 0.28564 0.09602 0.05000 0.09940 MOLE 1 REM MGM1 4 0.000000 0.090874 0.500000 20.50000 0.00849 0.01074 = 0.00649 0.00000 0.00263 0.00000 FEM1 7 0.000000 0.091085 0.500000 -20.50000 0.00849 0.01074 = 0.00649 0.00000 0.00263 0.00000 MGM2 4 0.000000 0.177495 0.000000 30.50000 0.00611 0.00565 = 0.00642 0.00000 0.00184 0.00000 FEM2 7 0.000000 0.177495 0.000000 -30.50000 0.00611 0.00565 = 0.00642 0.00000 0.00184 0.00000 MGM3 4 0.000000 0.000000 0.000000 40.25000 0.00843 0.00553 = 0.00737 0.00000 0.00071 0.00000 FEM3 7 0.000000 0.000000 0.000000 -40.25000 0.00843 0.00553 = 0.00737 0.00000 0.00071 0.00000 REM REM M4 6 0.000000 0.279764 0.500000 50.50000 0.01162 0.00900 = 0.01249 0.00000 0.00670 0.00000 REM REM SI1 5 0.279271 0.085393 0.300686 61.00000 0.00656 0.00651 = 0.00708 -0.00007 0.00125 -0.00055 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 0.290662 0.172727 0.810174 71.00000 0.00576 0.00644 = 0.00619 0.00083 0.00155 -0.00032 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 0.106351 0.088968 0.216004 11.00000 0.01027 0.01369 = 0.00974 -0.00087 0.00278 -0.00250 O2 1 0.120663 0.174696 0.731142 11.00000 0.00736 0.01327 = 0.01149 0.00175 0.00182 0.00071 REM O3 1 0.108515 0.000000 0.711467 80.50000 0.00870 0.01028 = 0.01032 0.00000 0.00185 0.00000 H3 2 0.200248 0.000000 0.762147 10.43520 0.12171 CL3 8 0.164628 0.000000 0.737800 -80.50000 0.00870 0.01028 = 0.01032 0.00000 0.00185 0.00000 REM O4 1 0.367472 0.249388 0.791212 11.00000 0.01442 0.01069 = 0.01431 0.00036 0.00457 -0.00304 O5 1 0.348504 0.137604 0.103828 11.00000 0.01094 0.01609 = 0.01141 0.00521 0.00155 0.00049 O6 1 0.343896 0.119046 0.601681 11.00000 0.01050 0.01662 = 0.01432 -0.00413 0.00333 0.00082 O7 1 0.337613 0.000000 0.288457 10.50000 0.01349 0.01314 = 0.02248 0.00000 0.00287 0.00000 AM 10 0.480254 0.000000 -0.041912 90.50000 0.07314 0.04572 = 0.09845 0.00000 0.07474 0.00000 A2A 3 0.000000 0.257042 0.500000 100.50000 0.00384 A2B 3 0.500000 -0.036048 0.000000 110.50000 0.01788 REM MOLE 2 HKLF 4 REM mlw_2_0m_c.res in C2/m REM wR2 = 0.038565, GooF = S = 1.07943, Restrained GooF = 1.07925 for all data REM R1 = 0.014338 for 1731 Fo > 4sig(Fo) and 0.015102 for all 1791 data REM 123 parameters refined using 1 restraints END WGHT 0.0187 0.6225 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.398, deepest hole -0.284, 1-sigma level 0.059 Q1 1 0.5232 -0.0376 0.0928 11.00000 0.05 0.40 Q2 1 0.3206 0.1499 -0.0405 11.00000 0.05 0.33 Q3 1 0.2992 0.0397 0.2964 11.00000 0.05 0.31 Q4 1 0.4698 0.0000 -0.1823 10.50000 0.05 0.31 Q5 1 0.1998 0.1726 0.7637 11.00000 0.05 0.30 Q6 1 0.3083 0.1389 0.7016 11.00000 0.05 0.30 Q7 1 0.4057 0.0000 -0.0916 10.50000 0.05 0.29 Q8 1 0.3304 0.2088 0.8070 11.00000 0.05 0.29 Q9 1 0.3974 0.2324 0.7051 11.00000 0.05 0.28 Q10 1 0.3103 0.1055 0.4559 11.00000 0.05 0.27 Q11 1 0.1017 0.0000 0.8012 10.50000 0.05 0.26 Q12 1 0.1938 0.0834 0.2727 11.00000 0.05 0.23 Q13 1 0.0711 0.0000 -0.0024 10.50000 0.05 0.20 Q14 1 0.3211 0.1098 0.1748 11.00000 0.05 0.19 Q15 1 0.2575 0.0000 0.2506 10.50000 0.05 0.18 Q16 1 0.0511 0.2600 0.5732 11.00000 0.05 0.18 Q17 1 0.0705 0.1243 0.1316 11.00000 0.05 0.18 Q18 1 0.0872 0.0276 0.6862 11.00000 0.05 0.18 Q19 1 0.0553 0.1777 0.5926 11.00000 0.05 0.17 Q20 1 0.3321 0.0000 0.4022 10.50000 0.05 0.17 ; _shelx_res_checksum 89038 _shelx_hkl_file ; 2 0 0 164.08 2.00 2 0 0 159.08 2.30 -2 0 0 163.98 2.10 4 0 0 412.36 5.80 4 0 0 425.26 5.10 -4 0 0 424.16 5.20 -4 0 0 436.56 5.20 4 0 0 416.46 5.50 -6 0 0 3026.30 38.30 6 0 0 3102.59 72.49 -6 0 0 3143.89 38.90 6 0 0 3122.19 64.99 -8 0 0 2428.66 30.60 8 0 0 2457.35 32.10 -8 0 0 2390.56 29.80 8 0 0 2396.96 29.50 10 0 0 1537.25 19.40 -10 0 0 1574.94 18.60 -10 0 0 1569.34 18.60 10 0 0 1537.95 18.40 -12 0 0 25.00 1.40 12 0 0 24.60 1.70 -14 0 0 1016.70 14.50 14 0 0 1026.90 15.20 1 -1 0 726.63 8.90 -1 -1 0 712.73 8.50 -1 -1 0 721.33 8.90 1 -1 0 722.43 9.20 -1 1 0 721.03 9.00 1 1 0 705.53 9.70 1 1 0 721.63 8.80 3 -1 0 3317.07 41.10 3 -1 0 3253.87 51.99 -3 -1 0 3146.49 51.99 -3 -1 0 3319.17 57.39 3 1 0 3249.77 38.50 3 1 0 3287.27 39.60 3 1 0 3259.77 41.40 -3 1 0 3282.07 38.60 -5 -1 0 669.73 8.00 -5 -1 0 669.83 8.10 5 -1 0 694.03 8.10 5 -1 0 677.73 8.60 -5 1 0 671.73 8.10 -5 1 0 671.43 8.20 5 1 0 665.73 8.90 5 1 0 678.33 8.50 5 1 0 679.83 8.50 7 -1 0 1063.29 13.00 -7 -1 0 1045.60 12.40 7 -1 0 1009.50 13.00 7 -1 0 1046.70 11.90 -7 -1 0 1013.70 12.30 -7 1 0 1032.00 12.40 7 1 0 1032.20 12.90 7 1 0 1036.70 12.20 -7 1 0 1038.60 12.30 -9 -1 0 167.68 3.20 -9 -1 0 164.58 3.30 9 -1 0 162.98 3.70 9 -1 0 168.48 3.20 9 1 0 165.08 3.00 -9 1 0 165.38 3.20 -9 1 0 162.38 3.20 9 1 0 166.08 3.70 11 -1 0 675.03 10.30 11 -1 0 667.13 9.20 -11 -1 0 674.03 9.40 -11 1 0 667.83 9.40 11 1 0 660.43 9.40 11 1 0 666.03 10.20 -11 1 0 662.23 9.30 13 -1 0 33.40 2.10 -13 -1 0 27.40 1.60 -13 1 0 34.00 1.70 13 1 0 30.80 2.00 0 -2 0 205.88 2.60 0 2 0 197.38 2.60 2 -2 0 44.60 1.00 -2 -2 0 44.10 0.90 2 -2 0 45.20 0.90 -2 -2 0 44.30 0.70 2 2 0 44.60 0.90 -2 2 0 44.10 0.90 -2 2 0 46.00 0.80 2 2 0 44.50 0.80 -4 -2 0 1.00 0.20 -4 -2 0 0.80 0.20 4 -2 0 0.90 0.20 4 2 0 2.60 0.40 -4 2 0 1.20 0.30 4 2 0 1.30 0.30 -4 2 0 1.00 0.20 -6 -2 0 126.09 2.30 6 -2 0 130.89 2.00 -6 -2 0 125.09 2.20 6 -2 0 124.69 2.30 6 -2 0 130.19 2.70 -6 2 0 123.29 2.30 6 2 0 124.99 2.30 -6 2 0 128.09 2.40 6 2 0 127.99 2.60 6 2 0 124.29 3.00 8 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263.47 4.40 -7 3 0 260.67 4.00 7 3 0 256.77 4.10 -9 -3 0 10.80 0.80 9 -3 0 10.60 0.80 -9 -3 0 11.60 0.90 9 -3 0 10.90 1.00 9 3 0 11.50 1.00 -9 3 0 11.20 0.90 -9 3 0 10.80 0.80 9 3 0 9.90 0.80 -11 -3 0 26.80 1.40 11 -3 0 27.90 1.40 11 -3 0 27.20 1.70 -11 3 0 25.50 1.40 -11 3 0 26.10 1.30 11 3 0 29.60 1.70 13 -3 0 18.20 1.60 -13 -3 0 18.50 1.30 13 3 0 17.80 1.60 -13 3 0 19.50 1.30 0 -4 0 665.93 8.20 0 -4 0 633.64 8.40 0 4 0 632.64 8.20 0 4 0 658.43 8.00 -2 -4 0 1587.64 19.10 2 -4 0 1566.94 19.80 -2 -4 0 1565.84 19.30 -2 -4 0 1563.74 19.90 2 -4 0 1552.24 20.30 -2 4 0 1581.14 19.80 -2 4 0 1571.64 19.30 2 4 0 1538.15 20.40 2 4 0 1517.15 21.10 2 4 0 1598.14 18.70 4 -4 0 18.60 0.80 -4 -4 0 20.30 0.70 -4 -4 0 19.30 0.60 4 4 0 19.30 0.80 4 4 0 22.30 0.80 -4 4 0 18.20 0.80 -4 4 0 19.20 0.70 4 4 0 18.40 1.00 -6 -4 0 39.40 1.20 -6 -4 0 41.40 1.10 6 -4 0 40.90 1.20 6 -4 0 38.70 1.40 -6 4 0 39.30 1.30 6 4 0 39.00 1.30 6 4 0 38.40 1.30 -6 4 0 40.70 1.20 8 -4 0 55.89 1.70 -8 -4 0 52.39 1.50 -8 -4 0 53.39 1.60 8 -4 0 52.19 1.90 -8 4 0 50.99 1.50 -8 4 0 52.29 1.70 8 4 0 54.79 1.80 8 4 0 56.29 1.70 10 -4 0 0.30 0.50 10 -4 0 2.00 0.50 -10 -4 0 0.30 0.40 -10 4 0 0.60 0.40 -10 4 0 0.60 0.40 10 4 0 0.00 0.30 10 4 0 0.70 0.50 12 -4 0 47.50 2.30 12 -4 0 43.00 1.80 -12 -4 0 45.70 1.90 -12 4 0 43.50 1.80 12 4 0 46.50 2.20 -12 4 0 45.90 2.00 -14 -4 0 28.70 1.70 14 -4 0 30.00 2.10 14 4 0 28.00 2.00 1 -5 0 32.40 0.70 -1 -5 0 31.70 0.80 -1 -5 0 33.90 0.60 1 -5 0 33.00 0.80 -1 -5 0 33.10 0.70 1 -5 0 33.00 0.80 1 5 0 32.80 0.70 1 5 0 36.50 0.90 -1 5 0 33.10 0.70 1 5 0 31.90 0.90 -1 5 0 32.40 0.80 3 -5 0 799.92 10.60 3 -5 0 825.52 11.00 -3 -5 0 839.62 10.10 -3 -5 0 828.92 10.80 -3 -5 0 824.22 10.40 3 5 0 820.12 11.10 -3 5 0 838.72 10.70 3 5 0 835.72 10.60 3 5 0 797.42 11.40 -3 5 0 822.02 11.50 -5 -5 0 52.49 1.40 5 -5 0 51.29 1.30 -5 -5 0 51.09 1.10 5 5 0 50.69 1.70 5 5 0 52.39 1.50 5 5 0 51.49 1.30 -5 5 0 48.50 1.40 -5 5 0 49.99 1.20 7 -5 0 1.00 0.40 -7 -5 0 1.00 0.30 -7 -5 0 1.00 0.30 7 -5 0 1.60 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8 -6 0 88.29 2.60 -8 -6 0 90.89 1.90 -8 -6 0 89.19 2.20 -8 6 0 90.39 2.40 -8 6 0 90.19 2.10 8 6 0 88.79 2.40 8 6 0 87.79 2.30 -10 -6 0 28.60 1.40 10 -6 0 31.50 1.40 10 -6 0 30.10 1.70 -10 6 0 34.00 1.60 10 6 0 31.00 1.50 -10 6 0 30.30 1.40 10 6 0 29.90 1.60 -12 -6 0 6.80 0.90 12 -6 0 6.00 0.90 12 -6 0 6.50 1.10 -12 6 0 7.40 1.00 12 6 0 5.50 1.00 -12 6 0 8.30 1.00 -14 -6 0 0.20 0.50 1 -7 0 6.00 0.40 -1 -7 0 5.90 0.40 1 -7 0 5.70 0.40 1 -7 0 5.30 0.40 -1 -7 0 5.00 0.30 -1 -7 0 5.90 0.40 -1 7 0 6.60 0.40 1 7 0 5.90 0.40 1 7 0 5.50 0.40 1 7 0 7.20 0.50 -3 -7 0 719.23 9.20 3 -7 0 718.63 9.40 -3 -7 0 727.23 8.90 3 -7 0 710.63 9.30 -3 -7 0 722.63 8.80 3 7 0 713.33 9.00 -3 7 0 721.53 8.90 3 7 0 666.43 15.70 3 7 0 721.93 8.90 5 -7 0 257.87 4.20 -5 -7 0 253.17 3.90 -5 -7 0 266.17 3.50 5 -7 0 259.97 4.00 -5 7 0 258.17 3.80 5 7 0 253.17 4.60 5 7 0 264.87 3.80 -5 7 0 257.07 4.10 5 7 0 257.67 4.30 -7 -7 0 84.09 1.70 7 -7 0 81.39 2.10 -7 -7 0 83.49 2.10 7 -7 0 81.99 2.40 7 7 0 87.09 2.10 7 7 0 85.59 2.70 -7 7 0 83.99 2.20 7 7 0 87.19 2.30 -7 7 0 84.29 1.90 9 -7 0 481.95 7.80 9 -7 0 479.45 7.10 -9 -7 0 473.35 7.10 9 7 0 477.55 7.30 -9 7 0 477.25 6.90 -9 7 0 471.95 7.30 9 7 0 486.45 7.30 -11 -7 0 -0.30 0.30 11 -7 0 0.00 0.50 11 -7 0 1.40 0.50 11 7 0 0.30 0.40 -11 7 0 0.10 0.40 11 7 0 0.20 0.50 -11 7 0 0.60 0.40 13 -7 0 32.60 2.10 -13 -7 0 30.60 1.70 -13 7 0 24.00 1.60 0 -8 0 122.49 1.80 0 -8 0 121.79 2.00 0 8 0 119.29 2.00 0 8 0 123.39 1.80 0 8 0 123.69 2.20 2 -8 0 71.79 1.50 -2 -8 0 72.09 1.40 -2 -8 0 73.99 1.30 -2 -8 0 74.29 1.50 2 -8 0 72.89 1.50 2 -8 0 72.39 1.60 2 8 0 74.89 1.40 2 8 0 70.49 1.70 2 8 0 77.59 1.80 -2 8 0 74.99 1.40 4 -8 0 1297.47 17.30 -4 -8 0 1278.37 16.70 4 -8 0 1297.37 17.00 -4 -8 0 1311.07 15.70 -4 -8 0 1266.57 16.10 4 8 0 1307.57 16.30 4 8 0 1288.97 17.40 4 8 0 1280.07 17.10 -4 8 0 1295.47 15.80 6 -8 0 347.97 5.30 -6 -8 0 348.77 5.20 -6 -8 0 361.06 4.70 6 -8 0 352.06 5.60 -6 8 0 346.87 5.40 6 8 0 348.57 6.10 6 8 0 351.46 5.60 6 8 0 350.66 5.00 -6 8 0 355.46 5.00 8 -8 0 7.00 0.80 8 -8 0 8.20 1.00 -8 -8 0 6.80 0.80 -8 8 0 7.10 0.80 8 8 0 6.70 0.90 8 8 0 8.50 0.90 -8 8 0 6.40 0.70 10 -8 0 493.15 8.30 10 -8 0 500.75 7.60 -10 -8 0 504.45 7.60 -10 8 0 486.25 7.80 10 8 0 516.35 7.90 10 8 0 496.55 7.70 -10 8 0 498.05 7.30 -12 -8 0 179.48 4.10 12 -8 0 174.18 4.10 12 -8 0 170.48 4.60 -12 8 0 176.18 3.90 -12 8 0 174.48 4.20 -14 -8 0 33.90 2.00 -1 -9 0 484.35 6.20 1 -9 0 492.35 6.10 1 -9 0 491.45 6.00 1 -9 0 487.05 6.20 -1 -9 0 492.65 6.00 -1 -9 0 492.65 6.00 1 9 0 472.05 6.40 1 9 0 487.45 6.10 -1 9 0 490.15 6.20 1 9 0 482.65 6.00 -1 9 0 490.45 6.20 3 -9 0 126.49 2.40 3 -9 0 125.29 2.20 -3 -9 0 123.39 2.20 3 -9 0 128.09 2.40 -3 -9 0 125.89 2.30 -3 -9 0 128.29 2.00 3 9 0 124.49 2.60 3 9 0 126.89 2.60 3 9 0 122.49 2.00 -3 9 0 125.39 1.90 -3 9 0 122.79 2.40 5 -9 0 3.00 0.50 5 -9 0 1.20 0.30 -5 -9 0 1.10 0.20 -5 -9 0 2.00 0.40 -5 -9 0 0.90 0.30 -5 9 0 2.10 0.50 5 9 0 1.00 0.30 -5 9 0 0.80 0.30 5 9 0 2.70 0.60 5 9 0 3.00 0.60 7 -9 0 994.00 12.90 7 -9 0 974.40 12.40 -7 -9 0 981.40 12.30 -7 9 0 988.10 12.60 -7 9 0 976.70 12.00 7 9 0 991.70 12.10 7 9 0 974.80 13.50 7 9 0 979.00 12.80 -9 -9 0 25.80 1.30 9 -9 0 21.30 1.20 9 -9 0 22.50 1.50 -9 9 0 24.10 1.40 9 9 0 24.10 1.40 9 9 0 21.20 1.20 -9 9 0 23.10 1.20 11 -9 0 20.90 1.30 -11 -9 0 20.30 1.30 11 -9 0 18.80 1.60 -11 9 0 21.30 1.30 11 9 0 18.80 1.40 -11 9 0 22.40 1.50 -13 -9 0 84.39 2.90 13 -9 0 84.69 2.90 13 -9 0 84.59 3.30 -13 9 0 84.69 3.00 0 -10 0 2019.20 24.50 0 -10 0 1978.50 25.30 0 10 0 1963.10 24.00 0 10 0 1917.01 25.60 0 10 0 1939.11 25.40 2 -10 0 405.36 5.40 -2 -10 0 412.96 5.00 -2 -10 0 410.96 5.50 2 -10 0 402.66 5.60 -2 -10 0 403.86 5.30 2 -10 0 408.26 5.40 2 10 0 396.76 5.60 -2 10 0 406.86 5.60 2 10 0 416.86 5.20 2 10 0 405.46 5.90 -2 10 0 417.46 5.30 4 -10 0 871.01 10.80 4 -10 0 882.51 10.80 -4 -10 0 883.71 10.40 4 -10 0 851.01 10.40 -4 -10 0 875.11 10.60 -4 10 0 864.21 10.80 4 10 0 865.31 11.20 4 10 0 874.71 10.40 4 10 0 803.22 11.00 -6 -10 0 129.49 2.20 -6 -10 0 129.09 2.70 6 -10 0 125.89 2.80 6 -10 0 129.39 2.90 6 10 0 125.89 3.00 6 10 0 126.29 3.30 6 10 0 124.79 2.50 -6 10 0 128.49 2.50 -6 10 0 122.99 2.90 8 -10 0 215.08 4.50 -8 -10 0 213.48 4.10 8 -10 0 209.98 4.10 -8 10 0 217.28 3.80 -8 10 0 214.58 4.30 8 10 0 212.98 4.40 8 10 0 209.38 3.90 10 -10 0 327.77 6.30 10 -10 0 323.17 5.70 -10 -10 0 327.27 5.70 -10 10 0 319.07 5.40 -10 10 0 311.97 5.90 10 10 0 325.67 6.10 -12 -10 0 146.09 3.80 12 -10 0 142.99 3.70 12 -10 0 141.09 4.20 -12 10 0 137.19 3.90 12 10 0 150.78 4.90 -1 -11 0 3563.14 42.10 1 -11 0 3479.85 43.00 1 -11 0 3503.35 41.90 1 -11 0 3561.74 43.40 -1 -11 0 3543.75 40.70 1 11 0 3262.37 41.80 1 11 0 3445.46 42.40 -1 11 0 3463.45 42.70 1 11 0 3272.07 43.50 -1 11 0 3334.47 42.70 3 -11 0 1756.42 22.90 -3 -11 0 1722.63 22.10 -3 -11 0 1754.12 21.30 -3 -11 0 1741.43 22.30 3 -11 0 1774.02 23.10 3 -11 0 1735.83 23.10 3 11 0 1809.12 22.30 3 11 0 1748.43 23.60 -3 11 0 1798.52 22.40 -3 11 0 1765.72 21.50 3 11 0 1711.63 23.00 -5 -11 0 15.50 0.90 -5 -11 0 17.10 0.70 5 -11 0 15.70 0.80 5 -11 0 15.60 1.00 -5 -11 0 17.30 1.00 5 -11 0 16.10 1.00 -5 11 0 17.40 1.00 5 11 0 15.70 1.10 5 11 0 16.80 0.70 5 11 0 20.70 1.30 7 -11 0 3983.50 50.89 -7 -11 0 3815.42 47.50 7 -11 0 3938.41 50.49 7 11 0 3890.51 49.90 7 11 0 3818.52 53.59 7 11 0 3793.12 52.39 -7 11 0 3854.31 48.30 -7 11 0 3942.71 48.90 9 -11 0 174.08 4.20 -9 -11 0 167.98 3.70 9 -11 0 172.48 3.80 -9 11 0 177.18 4.00 9 11 0 169.68 4.10 -9 11 0 172.08 3.50 11 -11 0 927.11 13.80 -11 -11 0 940.51 12.90 11 -11 0 935.31 13.00 11 11 0 934.71 13.30 -11 11 0 940.61 12.50 -11 11 0 942.41 13.30 13 -11 0 99.69 3.20 13 -11 0 95.69 4.30 -13 -11 0 102.69 3.20 -13 11 0 95.59 3.30 0 -12 0 6113.79 69.99 0 -12 0 6116.99 91.99 0 -12 0 6021.40 71.39 0 12 0 6068.09 71.59 0 12 0 5764.92 68.29 0 12 0 5814.42 72.39 -2 -12 0 60.29 1.20 -2 -12 0 57.29 1.60 2 -12 0 58.69 1.50 2 -12 0 61.69 1.70 2 -12 0 58.19 1.50 -2 -12 0 58.19 1.40 2 12 0 59.79 1.40 -2 12 0 58.89 1.50 2 12 0 58.89 1.80 2 12 0 59.69 1.60 -2 12 0 61.89 1.70 -4 -12 0 529.15 6.60 -4 -12 0 534.35 7.00 -4 -12 0 516.45 7.20 4 -12 0 519.85 7.30 4 -12 0 533.95 7.30 4 -12 0 532.55 7.00 -4 12 0 518.55 7.40 4 12 0 521.95 7.70 4 12 0 520.55 7.70 4 12 0 541.85 6.70 6 -12 0 3.60 0.60 6 -12 0 1.90 0.40 6 -12 0 1.00 0.40 -6 -12 0 1.00 0.40 6 12 0 0.90 0.50 -6 12 0 1.10 0.40 -8 -12 0 309.97 5.40 8 -12 0 316.47 5.50 8 -12 0 312.37 5.80 -8 12 0 315.17 5.10 8 12 0 314.47 5.90 -8 12 0 321.37 5.80 10 -12 0 780.42 11.20 -10 -12 0 784.32 11.10 10 -12 0 821.72 11.90 -10 12 0 771.72 11.50 10 12 0 772.72 11.60 -10 12 0 780.22 10.70 -12 -12 0 143.99 3.80 12 -12 0 152.28 4.00 12 -12 0 145.49 4.40 12 12 0 144.49 4.10 -12 12 0 155.88 4.20 -1 -13 0 1.20 0.30 1 -13 0 1.50 0.40 -1 -13 0 1.40 0.30 1 -13 0 1.60 0.30 -1 -13 0 1.30 0.30 1 13 0 4.70 0.70 -1 13 0 2.40 0.40 -1 13 0 1.60 0.40 3 -13 0 -0.10 0.30 3 -13 0 0.60 0.30 -3 -13 0 0.10 0.20 -3 -13 0 0.00 0.20 -3 -13 0 0.40 0.30 3 -13 0 0.00 0.20 3 13 0 -0.10 0.40 3 13 0 0.50 0.20 3 13 0 0.40 0.30 -3 13 0 0.00 0.30 -5 -13 0 254.47 4.40 -5 -13 0 239.78 4.10 5 -13 0 252.77 4.50 5 -13 0 255.47 4.50 5 -13 0 262.87 4.20 -5 13 0 255.97 4.60 5 13 0 246.68 4.80 5 13 0 262.17 4.90 7 -13 0 113.99 2.60 7 -13 0 113.99 2.90 7 -13 0 113.99 3.00 -7 -13 0 113.09 2.80 7 13 0 116.89 3.40 7 13 0 116.09 3.20 -7 13 0 111.79 3.00 9 -13 0 71.29 2.40 9 -13 0 69.69 2.60 -9 -13 0 68.89 2.30 -9 13 0 66.59 2.50 9 13 0 70.49 2.60 11 -13 0 49.50 2.20 11 -13 0 45.90 2.40 -11 -13 0 49.30 2.10 11 13 0 51.59 2.40 -11 13 0 50.39 2.30 13 -13 0 26.30 2.10 0 -14 0 67.49 1.60 0 -14 0 65.69 1.40 0 -14 0 65.19 1.80 0 14 0 66.29 1.90 0 14 0 65.59 1.70 -2 -14 0 95.99 1.80 -2 -14 0 97.59 2.00 2 -14 0 97.09 2.10 2 -14 0 95.19 2.20 -2 -14 0 96.89 2.30 2 -14 0 94.79 2.30 2 14 0 96.29 2.20 -2 14 0 96.49 2.20 -2 14 0 95.79 2.30 2 14 0 98.49 2.00 2 14 0 97.19 2.50 -4 -14 0 13.90 0.80 4 -14 0 14.40 0.90 4 -14 0 13.40 0.90 4 -14 0 13.80 1.00 -4 -14 0 14.80 1.00 4 14 0 15.60 1.20 4 14 0 14.30 0.70 -4 14 0 15.40 1.00 4 14 0 14.70 1.10 -6 -14 0 15.60 1.00 6 -14 0 15.80 1.10 6 -14 0 16.40 1.00 6 -14 0 15.00 1.10 -6 -14 0 14.00 1.00 6 14 0 15.00 1.20 -6 14 0 14.20 1.10 6 14 0 15.60 1.30 8 -14 0 0.40 0.40 8 -14 0 0.90 0.50 -8 -14 0 0.80 0.50 8 -14 0 1.00 0.40 8 14 0 1.30 0.60 -8 14 0 2.10 0.60 10 -14 0 37.40 1.60 10 -14 0 37.40 2.10 -10 -14 0 37.10 1.80 10 -14 0 38.50 1.90 -10 14 0 34.70 1.90 10 14 0 34.90 2.00 12 -14 0 170.58 4.40 12 -14 0 170.58 4.80 -12 -14 0 172.98 4.30 12 14 0 171.48 4.70 -12 14 0 169.28 4.60 -1 -15 0 65.49 1.60 -1 -15 0 65.79 1.40 1 -15 0 64.99 1.60 -1 -15 0 68.59 1.90 1 -15 0 63.49 1.80 -1 15 0 65.59 1.90 1 15 0 67.39 1.70 -1 15 0 64.29 1.80 1 15 0 66.59 2.10 3 -15 0 20.20 1.00 3 -15 0 20.60 1.10 3 -15 0 21.20 1.00 -3 -15 0 20.70 1.00 -3 -15 0 19.90 1.10 -3 15 0 21.20 1.20 3 15 0 21.60 1.20 3 15 0 20.80 0.90 3 15 0 18.80 1.30 5 -15 0 176.18 3.60 5 -15 0 179.28 3.40 -5 -15 0 172.18 3.60 -5 -15 0 179.38 3.40 5 -15 0 171.58 3.70 5 15 0 179.28 4.10 5 15 0 181.58 4.00 -5 15 0 170.18 3.80 7 -15 0 461.25 7.30 7 -15 0 454.75 7.30 -7 -15 0 441.76 7.10 7 -15 0 453.55 6.80 -7 15 0 443.86 7.40 7 15 0 450.05 7.70 9 -15 0 74.19 2.60 9 -15 0 77.99 2.80 9 -15 0 72.79 2.30 -9 -15 0 73.89 2.60 9 15 0 76.19 2.90 -9 15 0 73.49 2.70 11 -15 0 10.30 1.40 -11 -15 0 13.60 1.40 11 -15 0 11.90 1.40 11 15 0 11.20 1.50 -11 15 0 9.20 1.30 0 -16 0 0.50 0.30 0 -16 0 0.40 0.30 0 16 0 0.10 0.30 0 16 0 0.70 0.40 -2 -16 0 8.70 0.70 2 -16 0 8.20 0.70 2 -16 0 7.80 0.80 -2 -16 0 8.30 0.90 2 16 0 8.30 1.00 -2 16 0 8.50 0.80 2 16 0 8.30 0.70 -2 16 0 9.40 0.80 -4 -16 0 527.85 7.30 4 -16 0 545.45 7.60 -4 -16 0 523.45 7.70 4 -16 0 530.35 7.90 4 -16 0 533.25 7.50 -4 16 0 522.55 7.90 4 16 0 525.35 8.30 4 16 0 524.65 8.00 4 16 0 538.15 7.10 -6 -16 0 58.69 1.90 6 -16 0 58.29 1.90 6 -16 0 59.39 2.20 6 -16 0 56.39 2.10 -6 -16 0 58.89 2.10 6 16 0 61.29 2.40 6 16 0 62.29 2.40 -6 16 0 58.19 2.20 8 -16 0 10.00 1.20 8 -16 0 13.30 1.00 -8 -16 0 10.90 1.10 8 -16 0 12.90 1.30 8 16 0 11.80 1.40 -8 16 0 11.10 1.30 10 -16 0 158.48 4.40 10 -16 0 162.28 4.20 -10 -16 0 164.78 4.10 10 16 0 162.68 4.50 -10 16 0 161.68 4.40 -1 -17 0 10.20 0.90 1 -17 0 14.90 0.80 -1 -17 0 11.20 0.80 1 -17 0 10.70 0.80 -1 17 0 11.50 0.90 1 17 0 10.90 1.00 -1 17 0 11.00 0.90 1 17 0 9.90 0.80 3 -17 0 68.39 1.90 3 -17 0 69.49 2.00 -3 -17 0 67.49 2.10 -3 -17 0 71.49 1.90 3 -17 0 66.29 2.10 3 17 0 67.09 1.80 -3 17 0 66.09 2.10 3 17 0 72.59 2.50 -5 -17 0 1.40 0.50 -5 -17 0 1.20 0.40 5 -17 0 1.40 0.50 5 -17 0 1.90 0.60 5 -17 0 1.20 0.40 5 17 0 2.50 0.70 5 17 0 1.30 0.60 -5 17 0 2.60 0.70 7 -17 0 25.30 1.50 -7 -17 0 27.70 1.60 7 -17 0 23.10 1.50 7 -17 0 24.70 1.30 -7 17 0 24.40 1.60 7 17 0 23.20 1.70 9 -17 0 86.39 3.00 9 -17 0 83.89 2.50 9 -17 0 83.69 2.90 -9 -17 0 86.69 2.90 9 17 0 86.49 3.20 -9 17 0 83.39 3.00 11 -17 0 10.60 1.40 11 -17 0 11.40 1.40 -11 -17 0 14.00 1.50 -11 17 0 12.30 1.50 11 17 0 12.30 1.50 0 -18 0 57.99 1.70 0 -18 0 57.49 1.90 0 18 0 58.09 2.00 0 18 0 56.89 1.80 -2 -18 0 187.18 3.80 -2 -18 0 188.98 3.40 2 -18 0 190.98 3.70 -2 18 0 181.48 3.80 2 18 0 184.78 3.50 2 18 0 181.78 4.10 4 -18 0 84.89 2.30 4 -18 0 87.29 2.30 -4 -18 0 82.69 2.50 -4 -18 0 82.69 2.20 4 -18 0 82.39 2.50 -4 18 0 78.89 2.50 4 18 0 82.19 2.80 -6 -18 0 235.48 4.80 6 -18 0 231.08 4.80 6 -18 0 231.98 4.40 -6 -18 0 234.48 4.30 6 -18 0 231.28 4.70 -6 18 0 224.28 4.90 6 18 0 233.88 5.20 8 -18 0 0.40 0.50 8 -18 0 0.20 0.40 -8 -18 0 0.60 0.50 8 -18 0 0.10 0.50 -8 18 0 0.30 0.50 8 18 0 2.40 0.80 -10 -18 0 121.09 3.60 10 -18 0 120.39 3.70 10 -18 0 121.09 3.80 -10 18 0 118.09 3.80 10 18 0 117.49 4.00 1 -19 0 10.30 0.80 1 -19 0 11.70 0.90 -1 -19 0 10.80 0.80 -1 -19 0 10.70 1.00 1 19 0 9.50 1.10 -1 19 0 9.90 0.90 1 19 0 11.60 0.90 -1 19 0 12.00 1.00 -3 -19 0 175.18 3.40 -3 -19 0 178.18 3.90 3 -19 0 177.48 3.70 -3 19 0 179.18 3.90 3 19 0 184.98 4.30 5 -19 0 19.20 1.20 -5 -19 0 17.10 1.30 5 -19 0 16.10 1.10 -5 -19 0 15.70 1.10 5 -19 0 17.40 1.30 -5 19 0 16.20 1.30 5 19 0 16.20 1.40 7 -19 0 159.88 3.70 7 -19 0 158.48 4.10 7 -19 0 168.28 4.00 -7 -19 0 163.38 4.00 7 19 0 162.78 4.50 -7 19 0 162.88 4.20 9 -19 0 8.70 1.20 -9 -19 0 6.50 1.10 9 -19 0 7.50 1.10 9 19 0 7.20 1.20 -9 19 0 9.20 1.30 0 -20 0 323.57 5.10 0 -20 0 317.57 5.50 0 20 0 320.57 5.40 0 20 0 319.97 5.70 -2 -20 0 57.59 2.10 -2 -20 0 59.49 1.80 2 -20 0 59.09 2.00 -2 20 0 59.09 2.10 2 20 0 56.99 2.30 2 20 0 56.79 1.80 -4 -20 0 249.48 4.90 -4 -20 0 241.98 4.50 4 -20 0 244.08 4.60 4 20 0 238.98 5.30 -4 20 0 240.88 5.00 6 -20 0 8.60 1.10 6 -20 0 9.90 1.10 -6 -20 0 9.50 1.10 6 20 0 10.90 1.40 -6 20 0 9.60 1.20 8 -20 0 0.60 0.50 -8 -20 0 0.50 0.60 8 -20 0 0.60 0.60 8 -20 0 0.90 0.60 -8 20 0 0.80 0.60 8 20 0 0.70 0.70 10 -20 0 131.99 4.00 -1 -21 0 251.87 4.90 1 -21 0 254.87 4.80 -1 21 0 249.88 4.80 1 21 0 256.07 4.60 1 21 0 258.57 5.20 3 -21 0 66.39 2.20 -3 -21 0 66.69 2.30 -3 21 0 63.89 2.30 3 21 0 66.49 2.60 -5 -21 0 226.48 4.90 5 -21 0 216.28 4.40 -5 21 0 223.48 4.90 5 21 0 220.28 5.30 7 -21 0 28.50 1.80 -7 -21 0 26.30 1.70 7 -21 0 27.80 1.60 7 21 0 30.50 2.10 -7 21 0 33.70 2.00 -9 -21 0 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1.20 8 -10 -3 16.70 1.30 8 10 -3 17.60 1.30 -8 10 3 17.00 1.20 6 -10 -3 0.40 0.40 -6 -10 3 0.40 0.30 -6 -10 3 0.50 0.30 -6 -10 3 0.40 0.40 -6 10 3 0.60 0.40 6 10 -3 0.60 0.40 -6 10 3 1.00 0.40 -4 -10 3 234.38 4.00 4 -10 -3 234.68 4.30 -4 -10 3 229.38 3.80 4 10 -3 228.78 4.40 -4 10 3 238.78 4.00 4 10 -3 250.17 4.20 -4 10 3 233.88 4.10 -2 -10 3 0.40 0.30 2 -10 -3 0.50 0.20 -2 -10 3 0.40 0.30 -2 -10 3 0.30 0.20 2 -10 -3 0.70 0.40 2 10 -3 0.70 0.30 2 10 -3 0.50 0.30 -2 10 3 0.30 0.30 -2 10 3 0.80 0.40 0 -10 -3 247.18 4.30 0 -10 3 237.88 4.00 0 -10 -3 248.08 3.80 0 -10 3 254.07 3.50 0 -10 3 242.78 3.90 0 10 3 248.98 4.40 0 10 -3 245.08 4.20 0 10 -3 251.57 4.00 0 10 3 247.78 3.80 2 -10 3 813.72 10.30 -2 -10 -3 803.52 10.70 2 -10 3 815.82 10.10 -2 -10 -3 804.72 10.20 2 -10 3 790.02 10.30 -2 10 -3 815.52 10.60 2 10 3 804.62 11.20 2 10 3 802.92 10.80 -4 -10 -3 78.09 2.20 4 -10 3 77.09 2.20 4 -10 3 77.09 2.20 -4 -10 -3 80.49 2.40 -4 10 -3 77.39 2.30 4 10 3 78.19 2.50 4 10 3 79.79 2.70 -4 10 -3 80.19 2.30 6 -10 3 2.50 0.60 -6 -10 -3 2.50 0.60 -6 -10 -3 2.90 0.70 6 -10 3 2.90 0.70 -6 10 -3 3.00 0.70 6 10 3 5.70 0.90 6 10 3 3.10 0.80 -6 10 -3 3.20 0.60 8 -10 3 11.60 1.30 -8 -10 -3 10.50 1.20 8 -10 3 10.30 1.20 8 10 3 13.10 1.40 -8 10 -3 12.20 1.30 8 10 3 12.10 1.30 -8 10 -3 9.80 1.10 8 10 3 11.50 1.60 -10 -10 -3 42.70 2.10 10 -10 3 35.90 2.20 10 -10 3 37.30 2.00 10 10 3 39.00 2.10 10 10 3 38.10 2.60 -10 10 -3 41.70 2.10 13 -11 -3 121.49 4.10 13 11 -3 122.59 3.90 -13 11 3 128.59 4.00 11 -11 -3 11.20 1.40 -11 -11 3 12.20 1.10 11 11 -3 11.50 1.40 -11 11 3 10.70 1.30 -9 -11 3 55.29 2.00 -9 -11 3 51.39 2.00 9 -11 -3 51.89 2.30 -9 -11 3 54.79 1.80 9 11 -3 59.69 2.40 -9 11 3 50.19 2.10 -7 -11 3 32.10 1.50 7 -11 -3 30.20 1.60 -7 -11 3 33.30 1.50 -7 -11 3 33.10 1.30 -7 11 3 31.10 1.30 7 11 -3 32.20 1.70 -7 11 3 30.40 1.50 5 -11 -3 36.80 1.60 -5 -11 3 36.20 1.30 -5 -11 3 32.20 1.40 5 11 -3 34.70 1.60 -5 11 3 37.30 1.50 -5 11 3 38.10 1.40 3 -11 -3 2.50 0.50 -3 -11 3 3.70 0.50 -3 -11 3 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66.79 2.40 -2 12 -3 67.39 2.10 2 12 3 71.59 2.30 -4 -12 -3 195.18 3.90 4 -12 3 198.98 3.80 -4 -12 -3 194.08 4.10 4 -12 3 196.48 4.00 -4 12 -3 194.38 4.10 4 12 3 196.38 4.60 4 12 3 199.38 4.40 -6 -12 -3 4.20 0.80 6 -12 3 4.20 0.80 6 -12 3 4.10 0.80 -6 -12 -3 3.80 0.70 6 12 3 3.80 0.90 -6 12 -3 4.70 0.80 6 12 3 3.50 0.90 -6 12 -3 4.10 0.80 8 -12 3 109.99 3.30 -8 -12 -3 102.09 3.10 8 -12 3 109.09 3.40 8 12 3 109.09 4.00 -8 12 -3 107.79 3.20 8 12 3 108.19 3.40 8 12 3 110.99 3.30 -8 12 -3 110.39 3.20 10 -12 3 2.50 0.90 -10 -12 -3 3.30 0.80 10 -12 3 2.60 0.80 10 12 3 2.20 0.80 -10 12 -3 2.30 0.80 10 12 3 1.20 0.90 13 13 -3 4.50 1.20 -11 -13 3 5.00 1.20 11 -13 -3 5.50 1.10 -11 13 3 3.70 0.90 11 13 -3 5.50 1.10 -9 -13 3 6.90 0.90 9 -13 -3 9.00 1.20 -9 -13 3 9.10 1.00 -9 -13 3 6.40 0.90 -9 13 3 5.80 1.00 9 13 -3 6.90 1.10 7 -13 -3 246.58 5.10 -7 -13 3 241.28 4.60 -7 -13 3 241.58 4.40 -7 -13 3 249.08 4.60 -7 13 3 246.88 4.80 7 13 -3 245.18 5.30 5 -13 -3 140.29 3.40 -5 -13 3 134.99 2.90 -5 -13 3 136.59 3.10 5 13 -3 135.99 3.50 -5 13 3 137.59 3.00 -5 13 3 134.29 3.00 5 13 -3 136.39 3.10 -3 -13 3 165.68 3.30 3 -13 -3 158.18 3.50 -3 -13 3 161.98 3.20 3 13 -3 164.58 3.60 -3 13 3 163.18 3.10 3 13 -3 161.98 3.40 -3 13 3 160.18 3.40 -1 -13 3 0.10 0.30 1 -13 -3 0.20 0.30 1 -13 -3 0.10 0.30 -1 -13 3 0.60 0.30 -1 -13 3 0.60 0.30 -1 13 3 0.70 0.40 1 13 -3 0.50 0.30 1 13 -3 1.80 0.50 1 -13 3 36.10 1.40 1 -13 3 34.50 1.40 -1 -13 -3 36.70 1.30 -1 -13 -3 33.60 1.50 1 13 3 36.00 1.70 -1 13 -3 34.10 1.50 1 13 3 34.90 1.60 3 -13 3 4.70 0.70 -3 -13 -3 4.50 0.70 3 -13 3 4.40 0.70 -3 -13 -3 4.50 0.70 3 -13 3 4.20 0.70 -3 13 -3 4.90 0.80 3 13 3 4.50 0.90 3 13 3 5.30 0.90 5 -13 3 14.90 1.10 -5 -13 -3 15.10 1.10 -5 -13 -3 16.00 1.20 5 -13 3 15.90 1.20 5 13 3 13.80 1.30 -5 13 -3 16.30 1.20 5 13 3 13.80 1.40 7 -13 3 43.20 2.00 -7 -13 -3 42.60 1.90 7 -13 3 42.60 2.00 7 13 3 40.30 2.40 7 13 3 42.50 2.20 -7 13 -3 42.80 2.00 7 13 3 43.40 2.00 -7 13 -3 44.20 2.00 9 -13 3 24.60 1.80 -9 -13 -3 24.70 1.70 9 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15.30 1.90 -8 10 -4 13.50 1.40 8 10 4 13.20 1.50 8 10 4 14.80 1.40 -13 -11 4 17.20 1.50 13 11 -4 18.10 1.80 11 -11 -4 956.90 14.40 -11 -11 4 976.20 13.50 -11 11 4 985.30 14.00 11 11 -4 969.40 14.40 9 -11 -4 376.96 7.10 -9 -11 4 375.56 6.50 -9 -11 4 374.16 6.50 9 11 -4 373.16 7.10 -9 11 4 378.26 6.70 -7 -11 4 1003.40 13.30 -7 -11 4 1001.40 13.20 7 -11 -4 987.20 13.70 -7 -11 4 1010.40 12.40 -7 11 4 991.10 13.00 -7 11 4 1018.00 13.30 7 11 -4 997.20 13.90 5 -11 -4 1051.19 14.00 -5 -11 4 1049.79 12.90 -5 -11 4 1082.59 13.70 -5 -11 4 1061.89 13.50 5 11 -4 1053.59 14.20 -5 11 4 1049.00 13.30 -5 11 4 1053.99 13.70 -3 -11 4 36.40 1.50 -3 -11 4 40.50 1.40 3 11 -4 38.90 1.70 3 11 -4 41.30 1.70 -3 11 4 41.10 1.40 -3 11 4 38.20 1.70 -1 -11 4 2597.64 30.10 1 -11 -4 2548.55 30.70 -1 -11 4 2414.86 31.10 -1 -11 4 2483.95 30.20 1 11 -4 2526.85 31.10 1 11 -4 2553.04 32.30 -1 11 4 2511.65 31.80 -1 -11 -4 239.28 3.90 1 -11 4 218.28 4.10 -1 -11 -4 223.18 4.50 1 -11 4 223.18 4.00 1 11 4 218.18 4.80 1 11 4 226.38 4.60 -1 11 -4 225.88 4.40 -3 -11 -4 2793.52 33.40 -3 -11 -4 2596.74 30.90 3 -11 4 2729.43 34.00 3 -11 4 2710.83 33.00 3 11 4 2731.73 36.00 -3 11 -4 2761.42 33.90 3 11 4 2708.53 33.50 -5 -11 -4 3.00 0.60 5 -11 4 2.00 0.60 5 -11 4 3.80 0.70 -5 -11 -4 3.60 0.80 5 11 4 3.10 0.80 5 11 4 7.20 1.20 -5 11 -4 2.90 0.70 -5 11 -4 3.80 0.80 7 -11 4 290.17 5.90 7 -11 4 281.87 5.70 -7 -11 -4 278.17 5.60 -7 11 -4 278.77 5.70 7 11 4 286.07 6.00 7 11 4 281.17 6.80 7 11 4 282.87 6.00 -9 -11 -4 713.93 12.30 9 -11 4 721.73 11.60 9 11 4 713.93 11.60 -12 -12 4 68.79 2.60 12 -12 -4 67.19 3.00 -12 12 4 69.19 2.90 12 12 -4 69.09 3.00 10 -12 -4 107.69 3.60 -10 -12 4 109.99 3.20 -10 -12 4 108.89 3.20 10 12 -4 107.49 3.60 -10 12 4 110.59 3.40 8 -12 -4 1708.43 21.70 -8 -12 4 1705.73 21.00 -8 -12 4 1730.33 21.20 -8 12 4 1706.23 21.20 8 12 -4 1705.53 22.10 -6 -12 4 0.30 0.30 -6 -12 4 0.60 0.40 6 -12 -4 0.80 0.50 -6 -12 4 0.10 0.40 -6 12 4 0.50 0.40 6 12 -4 0.70 0.50 -6 12 4 0.10 0.40 -4 -12 4 361.06 5.50 -4 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13 4 7.80 1.20 11 13 -4 5.10 1.10 -9 -13 4 6.50 1.00 9 -13 -4 6.80 1.10 -9 -13 4 6.20 1.00 9 13 -4 8.50 1.20 -9 13 4 7.00 1.10 7 -13 -4 1.20 0.60 -7 -13 4 1.90 0.60 -7 -13 4 1.50 0.50 -7 -13 4 1.50 0.50 7 13 -4 2.20 0.70 -7 13 4 1.30 0.50 -7 13 4 1.80 0.60 -5 -13 4 0.00 0.40 5 -13 -4 -0.30 0.30 -5 -13 4 0.60 0.40 5 13 -4 0.70 0.50 -5 13 4 0.60 0.40 -5 13 4 0.00 0.40 -3 -13 4 97.39 2.60 3 -13 -4 97.09 2.90 -3 -13 4 103.19 2.50 -3 13 4 100.19 2.90 3 13 -4 100.19 2.80 3 13 -4 99.99 2.80 -3 13 4 108.09 3.60 -1 -13 4 39.00 1.50 -1 -13 4 37.10 1.60 -1 -13 4 37.70 1.40 1 -13 -4 38.40 1.80 1 13 -4 38.90 1.60 -1 13 4 39.00 1.80 1 13 -4 38.60 1.70 -1 -13 -4 59.79 2.20 1 -13 4 62.59 2.00 -1 -13 -4 60.59 1.80 1 -13 4 64.39 2.00 1 13 4 63.79 2.50 1 13 4 63.99 2.30 -1 13 -4 60.89 2.20 3 -13 4 157.38 3.60 -3 -13 -4 163.88 4.00 3 -13 4 159.38 3.60 -3 -13 -4 160.38 3.50 3 13 4 156.58 4.30 -3 13 -4 161.38 3.80 3 13 4 167.38 4.10 5 -13 4 109.79 3.10 -5 -13 -4 109.09 3.00 5 -13 4 105.99 3.10 -5 -13 -4 110.19 3.30 5 13 4 100.99 3.30 -5 13 -4 105.29 3.10 5 13 4 107.69 3.80 7 -13 4 0.10 0.60 -7 -13 -4 0.40 0.50 7 -13 4 0.00 0.50 7 13 4 0.00 0.60 7 13 4 0.90 0.70 -7 13 -4 -0.30 0.40 -7 13 -4 0.90 0.60 7 13 4 0.00 0.50 9 -13 4 0.60 0.80 -12 -14 4 45.40 2.30 -10 -14 4 78.09 2.80 10 -14 -4 79.99 3.10 -10 -14 4 84.29 2.90 -10 14 4 82.19 3.00 10 14 -4 83.29 3.30 8 -14 -4 58.29 2.50 -8 -14 4 54.39 2.20 -8 -14 4 54.59 2.20 -8 14 4 57.99 2.30 8 14 -4 60.49 2.70 -6 -14 4 50.39 1.80 6 -14 -4 52.19 2.20 -6 -14 4 53.69 2.00 -6 -14 4 51.09 2.00 -6 14 4 51.09 2.00 -6 14 4 49.99 1.90 6 14 -4 48.20 2.30 4 -14 -4 2.70 0.70 -4 -14 4 4.10 0.70 -4 -14 4 3.90 0.70 4 14 -4 3.60 0.70 4 14 -4 3.00 0.70 -4 14 4 3.30 0.60 -4 14 4 2.90 0.70 -2 -14 4 44.00 1.80 -2 -14 4 44.10 1.70 2 -14 -4 44.30 1.90 -2 14 4 43.70 1.90 2 14 -4 43.70 1.80 2 14 -4 45.00 1.90 0 -14 4 2.40 0.60 0 -14 4 2.40 0.50 0 -14 -4 2.50 0.60 0 14 -4 1.30 0.50 0 14 4 1.80 0.60 2 -14 4 22.40 1.30 2 -14 4 19.80 1.20 -2 -14 -4 21.10 1.40 -2 -14 -4 20.20 1.20 2 14 4 21.00 1.50 -2 14 -4 20.00 1.40 2 14 4 20.70 1.60 4 -14 4 116.59 3.20 -4 -14 -4 116.59 3.10 -4 -14 -4 117.59 3.40 4 -14 4 114.19 3.10 -4 14 -4 119.99 3.40 4 14 4 116.59 3.60 4 14 4 122.39 3.90 6 -14 4 7.60 1.10 -6 -14 -4 6.40 1.10 -6 -14 -4 8.00 1.10 6 -14 4 7.70 1.00 -6 14 -4 9.30 1.20 6 14 4 7.50 1.30 6 14 4 8.20 1.30 8 -14 4 1.80 1.10 -8 -14 -4 1.80 0.70 8 14 4 4.00 1.00 8 14 4 2.50 0.90 8 14 4 1.90 1.50 -11 -15 4 139.59 3.90 -11 -15 4 149.39 4.10 11 -15 -4 146.09 4.50 11 15 -4 140.59 4.60 -11 15 4 142.89 4.20 -9 -15 4 7.80 1.10 9 -15 -4 5.90 1.10 -9 -15 4 5.90 1.00 9 15 -4 7.50 1.30 -9 15 4 6.50 1.10 -7 -15 4 9.30 1.10 -7 -15 4 8.80 1.10 7 -15 -4 7.10 1.10 -7 -15 4 7.10 0.90 -7 15 4 8.80 1.10 7 15 -4 12.10 1.40 -5 -15 4 59.49 2.10 5 -15 -4 56.39 2.30 -5 -15 4 59.29 2.00 -5 15 4 58.39 2.20 5 15 -4 59.59 2.40 -5 15 4 59.99 2.00 5 15 -4 58.49 2.20 3 -15 -4 43.30 1.90 -3 -15 4 41.80 1.70 -3 -15 4 43.80 1.80 3 15 -4 43.30 1.90 3 15 -4 43.50 1.90 -3 15 4 44.20 1.90 -1 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3.00 5 -17 -4 0.40 0.50 -5 -17 4 1.10 0.50 -5 -17 4 0.30 0.40 -5 17 4 0.80 0.50 -5 17 4 0.50 0.60 5 17 -4 0.60 0.50 5 17 -4 0.30 0.50 3 -17 -4 2.70 0.70 -3 -17 4 3.50 0.70 -3 -17 4 3.50 0.70 3 17 -4 3.20 0.70 -3 17 4 8.20 1.10 3 17 -4 3.30 0.70 -1 -17 4 65.49 2.20 1 -17 -4 62.39 2.40 -1 -17 4 63.99 2.20 -1 17 4 66.59 2.60 -1 17 4 65.39 2.50 1 17 -4 62.39 2.40 1 -17 4 18.90 1.30 -1 -17 -4 17.80 1.40 1 -17 4 16.30 1.20 1 17 4 18.80 1.50 -1 17 -4 18.70 1.40 1 17 4 19.00 1.50 -3 -17 -4 0.80 0.50 3 -17 4 0.60 0.50 -3 -17 -4 0.20 0.40 3 -17 4 0.00 0.40 3 17 4 -0.30 0.60 3 17 4 0.40 0.60 -3 17 -4 0.70 0.60 -5 -17 -4 77.89 2.90 5 -17 4 75.19 2.70 5 -17 4 72.09 2.70 -5 -17 -4 73.79 2.60 5 17 4 75.69 3.20 -5 17 -4 75.49 2.90 5 17 4 74.09 3.30 -7 17 -4 0.60 0.60 -10 -18 4 143.49 3.90 -10 18 4 143.99 4.20 8 -18 -4 27.10 1.90 -8 -18 4 27.80 1.70 -8 -18 4 28.50 1.60 -8 -18 4 29.30 1.80 8 18 -4 33.80 2.20 -8 18 4 29.30 1.80 -6 -18 4 90.49 2.90 -6 -18 4 91.29 2.90 6 -18 -4 92.69 3.20 -6 -18 4 91.29 2.70 6 18 -4 86.69 3.20 -6 18 4 91.19 2.80 -4 -18 4 50.79 2.00 -4 -18 4 49.99 2.10 4 -18 -4 51.29 2.30 -4 18 4 50.89 2.20 4 18 -4 50.79 2.20 4 18 -4 49.99 2.30 -2 -18 4 128.59 3.40 2 -18 -4 130.19 3.60 -2 -18 4 133.59 3.30 2 18 -4 129.29 3.60 -2 18 4 132.29 3.70 0 -18 4 60.69 2.30 0 -18 4 58.89 2.20 0 -18 -4 56.89 2.30 0 18 4 57.79 2.50 0 18 4 58.59 2.50 0 18 -4 57.29 2.40 2 -18 4 54.99 2.20 2 -18 4 55.89 2.20 -2 -18 -4 52.59 2.30 -2 18 -4 55.59 2.40 2 18 4 52.59 2.50 2 18 4 54.19 2.60 4 -18 4 11.50 1.30 -4 -18 -4 10.60 1.20 -4 -18 -4 10.80 1.30 4 -18 4 10.50 1.30 -4 18 -4 12.00 1.40 4 18 4 10.20 1.50 4 18 4 11.90 1.60 -6 -18 -4 104.59 3.30 6 -18 4 110.19 3.50 6 18 4 108.29 4.20 6 18 4 111.29 4.50 -6 18 -4 106.59 3.60 9 -19 -4 3.40 0.90 -9 -19 4 1.70 0.80 -9 -19 4 1.80 0.70 9 19 -4 3.60 1.10 -9 19 4 2.90 0.80 -7 -19 4 53.99 2.30 7 -19 -4 53.79 2.50 -7 -19 4 55.89 2.20 -7 -19 4 50.19 2.30 7 19 -4 52.09 2.70 -7 19 4 53.99 2.30 -5 -19 4 38.80 1.80 -5 -19 4 36.50 1.80 5 -19 -4 38.10 2.00 5 19 -4 38.40 2.00 -5 19 4 39.50 2.10 5 19 -4 38.50 2.10 -3 -19 4 15.20 1.20 -3 -19 4 13.80 1.20 3 -19 -4 17.70 1.40 3 19 -4 14.50 1.30 -3 19 4 15.10 1.40 3 19 -4 14.60 1.30 1 -19 -4 239.98 5.20 -1 -19 4 243.98 5.00 -1 -19 4 239.28 4.90 -1 19 4 239.48 5.40 1 19 -4 242.18 5.30 1 -19 4 17.60 1.30 1 -19 4 16.10 1.30 -1 -19 -4 15.50 1.40 -1 19 -4 14.60 1.50 1 19 4 15.60 1.70 1 19 4 15.50 1.50 3 -19 4 66.19 2.50 -3 -19 -4 63.59 2.50 3 -19 4 68.79 2.50 -3 -19 -4 65.59 2.60 -3 19 -4 70.09 2.80 3 19 4 66.69 3.00 3 19 4 73.09 3.10 -5 -19 -4 3.40 0.80 5 -19 4 4.30 0.90 5 -19 4 2.30 0.80 -5 19 -4 4.70 1.00 5 19 4 4.90 1.20 5 19 4 5.80 1.30 8 -20 -4 193.68 5.10 -8 -20 4 204.18 4.80 -8 -20 4 185.48 4.70 -8 -20 4 199.18 4.50 -8 20 4 200.18 4.70 8 20 -4 188.38 5.40 -6 -20 4 123.89 3.60 -6 -20 4 118.09 3.50 -6 -20 4 125.39 3.40 6 -20 -4 121.49 3.80 6 20 -4 128.09 4.10 -4 -20 4 285.17 5.60 4 -20 -4 275.67 5.80 -4 -20 4 283.47 5.50 4 20 -4 277.07 6.00 4 20 -4 272.47 5.70 -4 20 4 280.47 5.80 2 -20 -4 3.90 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2.80 -5 -5 7 236.08 5.10 5 -5 -7 240.58 5.40 -5 5 7 231.68 5.50 5 5 -7 240.68 5.50 3 -5 -7 396.96 7.40 -3 -5 7 393.86 6.90 3 5 -7 402.36 7.40 -3 5 7 388.36 7.50 1 -5 -7 215.38 5.10 1 5 -7 206.68 4.80 -1 5 7 209.88 5.00 -1 -5 -7 987.00 14.50 1 5 7 974.90 15.40 1 5 7 981.40 14.20 3 -5 7 1.20 0.60 3 5 7 1.60 0.70 3 5 7 1.50 0.90 10 -6 -7 443.86 8.50 -10 6 7 460.15 10.10 8 -6 -7 195.58 5.00 -8 -6 7 200.38 5.00 -8 6 7 233.88 5.40 -8 6 7 197.58 4.70 8 6 -7 193.08 5.20 6 -6 -7 914.81 13.40 -6 -6 7 899.51 13.00 -6 6 7 904.41 13.50 6 6 -7 881.91 13.50 4 -6 -7 158.38 4.30 -4 -6 7 153.98 3.90 -4 6 7 170.18 4.50 4 6 -7 161.18 4.40 -2 -6 7 1408.96 18.00 2 -6 -7 1414.16 18.90 -2 6 7 1401.66 19.00 2 6 -7 1412.06 18.60 0 -6 -7 239.38 5.60 0 6 7 245.28 6.20 0 6 7 236.08 5.50 -2 -6 -7 237.08 5.80 2 6 7 244.88 5.60 2 6 7 243.78 6.50 9 -7 -7 99.89 3.50 -9 -7 7 95.49 4.00 -9 7 7 93.99 3.20 -9 7 7 100.69 3.50 -7 -7 7 35.10 2.00 7 -7 -7 30.90 1.90 7 7 -7 34.90 2.20 -7 7 7 36.20 2.10 -5 -7 7 0.70 0.50 5 -7 -7 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-13 7 1.10 0.60 -3 -13 7 1.50 0.60 -1 -13 7 4.90 0.90 -4 -14 7 3.00 0.80 -2 -14 7 170.98 4.80 -4 0 8 69.99 4.50 -2 0 8 522.55 9.90 -7 -1 8 0.20 0.60 -3 -1 8 23.60 1.80 -3 1 8 24.80 2.20 -1 -1 8 67.69 2.90 1 -1 -8 64.89 2.90 -6 -2 8 15.90 1.70 -2 -2 8 27.50 1.90 2 -2 -8 27.40 1.90 5 -3 -8 117.99 3.90 3 -3 -8 49.30 2.40 -3 -3 8 44.60 2.40 -1 -3 8 0.90 0.70 6 -4 -8 17.70 1.60 -6 -4 8 17.90 1.60 4 -4 -8 142.99 4.20 -2 -4 8 55.79 2.60 5 -5 -8 59.29 3.40 -5 -5 8 55.59 2.50 3 5 -8 5.80 1.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59312