data_MLSUREBRIDGE_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 H1.78 Ca1.93 Cl0.22 Fe3.10 K0.70 Mg1.90 Na0.17 O23.78 Si7.62' _chemical_formula_weight 931.57 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 9.9329(7) _cell_length_b 18.1913(14) _cell_length_c 5.3429(4) _cell_angle_alpha 90 _cell_angle_beta 105.0890(10) _cell_angle_gamma 90 _cell_volume 932.14(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6330 _cell_measurement_theta_min 2.239 _cell_measurement_theta_max 33.3765 _exptl_crystal_description equant _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.319 _exptl_crystal_F_000 919 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.198 _exptl_crystal_size_mid 0.119 _exptl_crystal_size_min 0.116 _exptl_absorpt_coefficient_mu 3.785 _shelx_estimated_absorpt_T_min 0.521 _shelx_estimated_absorpt_T_max 0.668 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6793 _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 10510 _diffrn_reflns_av_unetI/netI 0.0092 _diffrn_reflns_av_R_equivalents 0.0138 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _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 2.401 _diffrn_reflns_theta_max 33.477 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.952 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.952 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.952 _diffrn_reflns_point_group_measured_fraction_full 0.989 _reflns_number_total 1792 _reflns_number_gt 1665 _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^)+(0.0183P)^2^+0.6932P] 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 0.00049(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1792 _refine_ls_number_parameters 121 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0168 _refine_ls_R_factor_gt 0.0149 _refine_ls_wR_factor_ref 0.0391 _refine_ls_wR_factor_gt 0.0383 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.001 _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 0.0904(8) 0.500000 0.00763(9) Uani 0.411(3) 2 d S T P . . FeM1 Fe 0.000000 0.0915(2) 0.500000 0.00763(9) Uani 0.589(3) 2 d S T P . . MgM2 Mg 0.000000 0.17812(2) 0.000000 0.00582(7) Uani 0.358(3) 2 d S T P . . FeM2 Fe 0.000000 0.17812(2) 0.000000 0.00582(7) Uani 0.642(3) 2 d S T P . . MgM3 Mg 0.000000 0.000000 0.000000 0.00691(11) Uani 0.368(4) 4 d S T P . . FeM3 Fe 0.000000 0.000000 0.000000 0.00691(11) Uani 0.632(4) 4 d S T P . . M4 Ca 0.000000 0.28018(2) 0.500000 0.01068(8) Uani 0.965(2) 2 d S T P . . Si1 Si 0.27917(3) 0.08557(2) 0.30205(5) 0.00678(8) Uani 0.945(2) 1 d . . P . . Si2 Si 0.29100(2) 0.17285(2) 0.81169(4) 0.00585(8) Uani 0.963(2) 1 d . . P . . O1 O 0.10535(7) 0.08952(4) 0.21553(13) 0.01185(14) Uani 1 1 d . . . . . O2 O 0.12113(7) 0.17554(4) 0.73218(13) 0.01116(13) Uani 1 1 d . . . . . O3 O 0.10869(15) 0.000000 0.7109(2) 0.00966(19) Uani 0.8924(14) 2 d DS T P . . H3 H 0.028(7) 0.000000 0.75(2) 0.55(11) Uiso 0.89 2 d DS . P . . Cl3 Cl 0.1626(4) 0.000000 0.7384(6) 0.00966(19) Uani 0.1076(14) 2 d S T P . . O4 O 0.36751(7) 0.24954(4) 0.79205(13) 0.01259(14) Uani 1 1 d . . . . . O5 O 0.34843(7) 0.13792(4) 0.10463(12) 0.01269(14) Uani 1 1 d . . . . . O6 O 0.34385(7) 0.11981(4) 0.60324(13) 0.01324(14) Uani 1 1 d . . . . . O7 O 0.33690(11) 0.000000 0.2922(2) 0.0169(2) Uani 1 2 d S T P . . A2M K 0.500000 0.000000 0.000000 0.078(2) Uani 0.52(2) 4 d S T P . . A2 Na 0.500000 -0.033(2) 0.000000 0.036(7) Uiso 0.049(8) 2 d S . P . . AM Na 0.5390(17) 0.000000 0.081(3) 0.029(4) Uiso 0.135(15) 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 0.00885(12) 0.00846(17) 0.00612(12) 0.000 0.00290(8) 0.000 FeM1 0.00885(12) 0.00846(17) 0.00612(12) 0.000 0.00290(8) 0.000 MgM2 0.00605(11) 0.00547(11) 0.00617(11) 0.000 0.00202(7) 0.000 FeM2 0.00605(11) 0.00547(11) 0.00617(11) 0.000 0.00202(7) 0.000 MgM3 0.00848(16) 0.00537(15) 0.00628(15) 0.000 0.00089(10) 0.000 FeM3 0.00848(16) 0.00537(15) 0.00628(15) 0.000 0.00089(10) 0.000 M4 0.01210(12) 0.00960(12) 0.01237(13) 0.000 0.00682(9) 0.000 Si1 0.00683(12) 0.00650(12) 0.00685(12) -0.00007(7) 0.00150(8) -0.00060(8) Si2 0.00596(11) 0.00615(11) 0.00568(11) 0.00051(7) 0.00192(8) -0.00036(7) O1 0.0111(3) 0.0146(3) 0.0102(3) -0.0014(2) 0.0032(2) -0.0022(2) O2 0.0078(3) 0.0137(3) 0.0116(3) 0.0014(2) 0.0017(2) 0.0006(2) O3 0.0059(6) 0.0122(4) 0.0100(4) 0.000 0.0005(5) 0.000 Cl3 0.0059(6) 0.0122(4) 0.0100(4) 0.000 0.0005(5) 0.000 O4 0.0151(3) 0.0103(3) 0.0138(3) -0.0003(2) 0.0062(2) -0.0024(2) O5 0.0108(3) 0.0152(3) 0.0115(3) 0.0052(2) 0.0017(2) 0.0002(2) O6 0.0110(3) 0.0149(3) 0.0140(3) -0.0044(2) 0.0037(2) 0.0004(2) O7 0.0142(4) 0.0144(4) 0.0214(5) 0.000 0.0032(4) 0.000 A2M 0.110(4) 0.032(2) 0.140(5) 0.000 0.119(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 2.0575(7) . ? MgM1 O1 2.0575(7) 2_556 ? MgM1 O3 2.123(11) 5_556 ? MgM1 O3 2.123(11) . ? MgM1 O2 2.146(10) . ? MgM1 O2 2.146(10) 2_556 ? MgM1 Cl3 2.422(10) 5_556 ? MgM1 Cl3 2.422(10) . ? FeM1 O1 2.0577(7) . ? FeM1 O1 2.0578(7) 2_556 ? FeM1 O2 2.132(3) . ? FeM1 O2 2.132(3) 2_556 ? FeM1 O3 2.138(3) 5_556 ? FeM1 O3 2.138(3) . ? FeM1 Cl3 2.435(4) 5_556 ? FeM1 Cl3 2.435(4) . ? MgM2 O4 1.9841(7) 7_556 ? MgM2 O4 1.9841(7) 8_454 ? MgM2 O1 2.0955(7) 2 ? MgM2 O1 2.0956(7) . ? MgM2 O2 2.0961(7) 2_556 ? MgM2 O2 2.0961(7) 1_554 ? MgM3 O3 2.1022(12) 5_556 ? MgM3 O3 2.1022(12) 1_554 ? MgM3 O1 2.1085(7) . ? MgM3 O1 2.1085(7) 5 ? MgM3 O1 2.1085(7) 6 ? MgM3 O1 2.1085(7) 2 ? MgM3 Cl3 2.395(4) 5_556 ? MgM3 Cl3 2.395(4) 1_554 ? FeM3 O3 2.1022(12) 5_556 ? FeM3 O3 2.1022(12) 1_554 ? FeM3 O1 2.1085(7) . ? FeM3 O1 2.1085(7) 5 ? FeM3 O1 2.1085(7) 6 ? FeM3 O1 2.1085(7) 2 ? FeM3 Cl3 2.395(4) 5_556 ? FeM3 Cl3 2.395(4) 1_554 ? M4 O4 2.3512(7) 7_556 ? M4 O4 2.3512(7) 8_455 ? M4 O2 2.4150(7) 2_556 ? M4 O2 2.4151(7) . ? M4 O6 2.5426(7) 7_556 ? M4 O6 2.5426(7) 8_455 ? M4 O5 2.7006(7) 7_556 ? M4 O5 2.7006(7) 8_455 ? Si1 O7 1.6645(5) . ? Si1 O1 1.6686(7) . ? Si1 O6 1.6888(7) . ? Si1 O5 1.6943(7) . ? Si2 O4 1.6052(7) . ? Si2 O2 1.6299(7) . ? Si2 O5 1.6474(7) 1_556 ? Si2 O6 1.6587(7) . ? O3 Cl3 0.517(3) . ? Cl3 AM 2.868(17) 5_656 ? Cl3 A2M 3.278(4) 1_556 ? Cl3 A2 3.332(8) 5_656 ? Cl3 A2 3.332(8) 1_556 ? O5 A2 2.58(3) 5_655 ? O5 AM 3.017(8) 5_655 ? O5 A2M 3.0515(7) . ? O6 A2 2.77(2) 5_656 ? O6 AM 2.816(11) 5_656 ? O6 A2M 3.1525(7) 1_556 ? O7 A2M 2.5256(11) . ? O7 AM 2.546(15) . ? O7 A2 2.595(9) 5_655 ? O7 A2 2.595(9) . ? O7 AM 2.603(15) 5_655 ? A2M AM 0.500(17) . ? A2M AM 0.500(17) 5_655 ? A2M A2 0.60(4) 5_655 ? A2M A2 0.60(4) . ? A2 AM 0.78(3) . ? A2 AM 0.78(3) 5_655 ? A2 A2 1.19(8) 5_655 ? AM AM 1.00(3) 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 179.1(8) . 2_556 ? O1 MgM1 O3 83.6(3) . 5_556 ? O1 MgM1 O3 95.7(3) 2_556 5_556 ? O1 MgM1 O3 95.7(3) . . ? O1 MgM1 O3 83.6(3) 2_556 . ? O3 MgM1 O3 78.4(5) 5_556 . ? O1 MgM1 O2 96.7(3) . . ? O1 MgM1 O2 84.0(3) 2_556 . ? O3 MgM1 O2 175.4(5) 5_556 . ? O3 MgM1 O2 96.95(4) . . ? O1 MgM1 O2 84.0(3) . 2_556 ? O1 MgM1 O2 96.7(3) 2_556 2_556 ? O3 MgM1 O2 96.96(4) 5_556 2_556 ? O3 MgM1 O2 175.4(5) . 2_556 ? O2 MgM1 O2 87.7(5) . 2_556 ? O1 MgM1 Cl3 90.2(3) . 5_556 ? O1 MgM1 Cl3 89.2(3) 2_556 5_556 ? O3 MgM1 Cl3 10.68(6) 5_556 5_556 ? O3 MgM1 Cl3 86.0(5) . 5_556 ? O2 MgM1 Cl3 172.2(2) . 5_556 ? O2 MgM1 Cl3 89.38(6) 2_556 5_556 ? O1 MgM1 Cl3 89.2(3) . . ? O1 MgM1 Cl3 90.2(3) 2_556 . ? O3 MgM1 Cl3 86.0(5) 5_556 . ? O3 MgM1 Cl3 10.68(6) . . ? O2 MgM1 Cl3 89.38(6) . . ? O2 MgM1 Cl3 172.2(2) 2_556 . ? Cl3 MgM1 Cl3 94.4(5) 5_556 . ? O1 FeM1 O1 178.0(2) . 2_556 ? O1 FeM1 O2 97.11(9) . . ? O1 FeM1 O2 84.33(8) 2_556 . ? O1 FeM1 O2 84.33(8) . 2_556 ? O1 FeM1 O2 97.11(9) 2_556 2_556 ? O2 FeM1 O2 88.38(16) . 2_556 ? O1 FeM1 O3 83.18(9) . 5_556 ? O1 FeM1 O3 95.26(11) 2_556 5_556 ? O2 FeM1 O3 174.69(15) . 5_556 ? O2 FeM1 O3 96.92(3) 2_556 5_556 ? O1 FeM1 O3 95.26(11) . . ? O1 FeM1 O3 83.18(9) 2_556 . ? O2 FeM1 O3 96.92(3) . . ? O2 FeM1 O3 174.69(15) 2_556 . ? O3 FeM1 O3 77.78(15) 5_556 . ? O1 FeM1 Cl3 89.85(11) . 5_556 ? O1 FeM1 Cl3 88.79(11) 2_556 5_556 ? O2 FeM1 Cl3 172.43(10) . 5_556 ? O2 FeM1 Cl3 89.36(6) 2_556 5_556 ? O3 FeM1 Cl3 10.65(6) 5_556 5_556 ? O3 FeM1 Cl3 85.35(16) . 5_556 ? O1 FeM1 Cl3 88.79(11) . . ? O1 FeM1 Cl3 89.85(11) 2_556 . ? O2 FeM1 Cl3 89.36(6) . . ? O2 FeM1 Cl3 172.43(10) 2_556 . ? O3 FeM1 Cl3 85.35(16) 5_556 . ? O3 FeM1 Cl3 10.65(6) . . ? Cl3 FeM1 Cl3 93.78(18) 5_556 . ? O4 MgM2 O4 96.91(4) 7_556 8_454 ? O4 MgM2 O1 168.92(3) 7_556 2 ? O4 MgM2 O1 92.23(3) 8_454 2 ? O4 MgM2 O1 92.23(3) 7_556 . ? O4 MgM2 O1 168.92(3) 8_454 . ? O1 MgM2 O1 79.45(4) 2 . ? O4 MgM2 O2 92.72(3) 7_556 2_556 ? O4 MgM2 O2 88.98(3) 8_454 2_556 ? O1 MgM2 O2 93.71(3) 2 2_556 ? O1 MgM2 O2 84.31(3) . 2_556 ? O4 MgM2 O2 88.98(3) 7_556 1_554 ? O4 MgM2 O2 92.72(3) 8_454 1_554 ? O1 MgM2 O2 84.31(3) 2 1_554 ? O1 MgM2 O2 93.71(3) . 1_554 ? O2 MgM2 O2 177.44(4) 2_556 1_554 ? O3 MgM3 O3 180.00(6) 5_556 1_554 ? O3 MgM3 O1 82.85(3) 5_556 . ? O3 MgM3 O1 97.15(3) 1_554 . ? O3 MgM3 O1 97.15(3) 5_556 5 ? O3 MgM3 O1 82.85(3) 1_554 5 ? O1 MgM3 O1 180.0 . 5 ? O3 MgM3 O1 82.85(3) 5_556 6 ? O3 MgM3 O1 97.15(3) 1_554 6 ? O1 MgM3 O1 101.13(4) . 6 ? O1 MgM3 O1 78.87(4) 5 6 ? O3 MgM3 O1 97.15(3) 5_556 2 ? O3 MgM3 O1 82.85(3) 1_554 2 ? O1 MgM3 O1 78.87(4) . 2 ? O1 MgM3 O1 101.13(4) 5 2 ? O1 MgM3 O1 180.00(4) 6 2 ? O3 MgM3 Cl3 10.90(8) 5_556 5_556 ? O3 MgM3 Cl3 169.10(8) 1_554 5_556 ? O1 MgM3 Cl3 89.74(6) . 5_556 ? O1 MgM3 Cl3 90.26(6) 5 5_556 ? O1 MgM3 Cl3 89.74(6) 6 5_556 ? O1 MgM3 Cl3 90.26(6) 2 5_556 ? O3 MgM3 Cl3 169.10(8) 5_556 1_554 ? O3 MgM3 Cl3 10.90(8) 1_554 1_554 ? O1 MgM3 Cl3 90.26(6) . 1_554 ? O1 MgM3 Cl3 89.74(6) 5 1_554 ? O1 MgM3 Cl3 90.26(6) 6 1_554 ? O1 MgM3 Cl3 89.74(6) 2 1_554 ? Cl3 MgM3 Cl3 180.00(11) 5_556 1_554 ? O3 FeM3 O3 180.00(6) 5_556 1_554 ? O3 FeM3 O1 82.85(3) 5_556 . ? O3 FeM3 O1 97.15(3) 1_554 . ? O3 FeM3 O1 97.15(3) 5_556 5 ? O3 FeM3 O1 82.85(3) 1_554 5 ? O1 FeM3 O1 180.0 . 5 ? O3 FeM3 O1 82.85(3) 5_556 6 ? O3 FeM3 O1 97.15(3) 1_554 6 ? O1 FeM3 O1 101.13(4) . 6 ? O1 FeM3 O1 78.87(4) 5 6 ? O3 FeM3 O1 97.15(3) 5_556 2 ? O3 FeM3 O1 82.85(3) 1_554 2 ? O1 FeM3 O1 78.87(4) . 2 ? O1 FeM3 O1 101.13(4) 5 2 ? O1 FeM3 O1 180.00(4) 6 2 ? O3 FeM3 Cl3 10.90(8) 5_556 5_556 ? O3 FeM3 Cl3 169.10(8) 1_554 5_556 ? O1 FeM3 Cl3 89.74(6) . 5_556 ? O1 FeM3 Cl3 90.26(6) 5 5_556 ? O1 FeM3 Cl3 89.74(6) 6 5_556 ? O1 FeM3 Cl3 90.26(6) 2 5_556 ? O3 FeM3 Cl3 169.10(8) 5_556 1_554 ? O3 FeM3 Cl3 10.90(8) 1_554 1_554 ? O1 FeM3 Cl3 90.26(6) . 1_554 ? O1 FeM3 Cl3 89.74(6) 5 1_554 ? O1 FeM3 Cl3 90.26(6) 6 1_554 ? O1 FeM3 Cl3 89.74(6) 2 1_554 ? Cl3 FeM3 Cl3 180.00(11) 5_556 1_554 ? O4 M4 O4 153.41(3) 7_556 8_455 ? O4 M4 O2 76.58(2) 7_556 2_556 ? O4 M4 O2 82.51(2) 8_455 2_556 ? O4 M4 O2 82.51(2) 7_556 . ? O4 M4 O2 76.58(2) 8_455 . ? O2 M4 O2 75.97(3) 2_556 . ? O4 M4 O6 62.75(2) 7_556 7_556 ? O4 M4 O6 141.90(2) 8_455 7_556 ? O2 M4 O6 134.66(2) 2_556 7_556 ? O2 M4 O6 115.15(2) . 7_556 ? O4 M4 O6 141.90(2) 7_556 8_455 ? O4 M4 O6 62.75(2) 8_455 8_455 ? O2 M4 O6 115.15(2) 2_556 8_455 ? O2 M4 O6 134.66(2) . 8_455 ? O6 M4 O6 88.63(3) 7_556 8_455 ? O4 M4 O5 110.59(2) 7_556 7_556 ? O4 M4 O5 84.38(2) 8_455 7_556 ? O2 M4 O5 159.78(2) 2_556 7_556 ? O2 M4 O5 86.06(2) . 7_556 ? O6 M4 O5 61.81(2) 7_556 7_556 ? O6 M4 O5 71.51(2) 8_455 7_556 ? O4 M4 O5 84.38(2) 7_556 8_455 ? O4 M4 O5 110.59(2) 8_455 8_455 ? O2 M4 O5 86.06(2) 2_556 8_455 ? O2 M4 O5 159.78(2) . 8_455 ? O6 M4 O5 71.51(2) 7_556 8_455 ? O6 M4 O5 61.81(2) 8_455 8_455 ? O5 M4 O5 113.03(3) 7_556 8_455 ? O7 Si1 O1 111.82(4) . . ? O7 Si1 O6 109.04(5) . . ? O1 Si1 O6 110.96(3) . . ? O7 Si1 O5 107.87(4) . . ? O1 Si1 O5 111.22(3) . . ? O6 Si1 O5 105.70(4) . . ? O4 Si2 O2 115.62(4) . . ? O4 Si2 O5 110.16(4) . 1_556 ? O2 Si2 O5 109.77(4) . 1_556 ? O4 Si2 O6 102.92(4) . . ? O2 Si2 O6 109.25(4) . . ? O5 Si2 O6 108.77(4) 1_556 . ? Si1 O1 MgM1 118.96(4) . . ? Si1 O1 FeM1 118.98(4) . . ? MgM1 O1 FeM1 0.5(5) . . ? Si1 O1 MgM2 121.20(4) . . ? MgM1 O1 MgM2 97.0(3) . . ? FeM1 O1 MgM2 96.62(9) . . ? Si1 O1 MgM3 116.66(4) . . ? MgM1 O1 MgM3 97.7(3) . . ? FeM1 O1 MgM3 98.13(9) . . ? MgM2 O1 MgM3 100.84(3) . . ? Si1 O1 FeM3 116.66(4) . . ? MgM1 O1 FeM3 97.7(3) . . ? FeM1 O1 FeM3 98.13(9) . . ? MgM2 O1 FeM3 100.84(3) . . ? MgM3 O1 FeM3 0.0 . . ? Si2 O2 MgM2 124.19(4) . 1_556 ? Si2 O2 FeM1 121.27(6) . . ? MgM2 O2 FeM1 94.36(3) 1_556 . ? Si2 O2 MgM1 121.03(18) . . ? MgM2 O2 MgM1 94.34(3) 1_556 . ? FeM1 O2 MgM1 0.4(3) . . ? Si2 O2 M4 120.07(4) . . ? MgM2 O2 M4 92.02(2) 1_556 . ? FeM1 O2 M4 97.82(8) . . ? MgM1 O2 M4 98.2(3) . . ? Cl3 O3 MgM3 118.9(4) . 1_556 ? Cl3 O3 MgM1 119.8(3) . 5_556 ? MgM3 O3 MgM1 95.89(6) 1_556 5_556 ? Cl3 O3 MgM1 119.8(3) . . ? MgM3 O3 MgM1 95.89(6) 1_556 . ? MgM1 O3 MgM1 101.6(5) 5_556 . ? Cl3 O3 FeM1 119.5(2) . . ? MgM3 O3 FeM1 95.84(5) 1_556 . ? MgM1 O3 FeM1 101.89(18) 5_556 . ? MgM1 O3 FeM1 0.3(3) . . ? O3 Cl3 MgM3 50.2(4) . 1_556 ? O3 Cl3 MgM1 49.5(3) . 5_556 ? MgM3 Cl3 MgM1 81.26(11) 1_556 5_556 ? O3 Cl3 MgM1 49.5(3) . . ? MgM3 Cl3 MgM1 81.26(11) 1_556 . ? MgM1 Cl3 MgM1 85.6(5) 5_556 . ? O3 Cl3 FeM1 49.80(19) . . ? MgM3 Cl3 FeM1 81.31(10) 1_556 . ? MgM1 Cl3 FeM1 85.9(2) 5_556 . ? MgM1 Cl3 FeM1 0.3(3) . . ? O3 Cl3 AM 177.0(6) . 5_656 ? MgM3 Cl3 AM 126.8(3) 1_556 5_656 ? MgM1 Cl3 AM 131.8(3) 5_556 5_656 ? MgM1 Cl3 AM 131.8(3) . 5_656 ? FeM1 Cl3 AM 131.50(17) . 5_656 ? O3 Cl3 A2M 171.6(5) . 1_556 ? MgM3 Cl3 A2M 121.40(12) 1_556 1_556 ? MgM1 Cl3 A2M 133.8(2) 5_556 1_556 ? MgM1 Cl3 A2M 133.8(2) . 1_556 ? FeM1 Cl3 A2M 133.50(10) . 1_556 ? AM Cl3 A2M 5.4(3) 5_656 1_556 ? O3 Cl3 A2 166.7(6) . 5_656 ? MgM3 Cl3 A2 120.84(14) 1_556 5_656 ? MgM1 Cl3 A2 143.4(6) 5_556 5_656 ? MgM1 Cl3 A2 124.0(7) . 5_656 ? FeM1 Cl3 A2 123.7(6) . 5_656 ? AM Cl3 A2 11.6(6) 5_656 5_656 ? A2M Cl3 A2 10.3(7) 1_556 5_656 ? O3 Cl3 A2 166.7(6) . 1_556 ? MgM3 Cl3 A2 120.84(14) 1_556 1_556 ? MgM1 Cl3 A2 124.0(7) 5_556 1_556 ? MgM1 Cl3 A2 143.4(6) . 1_556 ? FeM1 Cl3 A2 143.1(6) . 1_556 ? AM Cl3 A2 11.6(6) 5_656 1_556 ? A2M Cl3 A2 10.3(7) 1_556 1_556 ? A2 Cl3 A2 20.6(13) 5_656 1_556 ? Si2 O4 MgM2 142.77(4) . 7_556 ? Si2 O4 M4 101.53(3) . 7_556 ? MgM2 O4 M4 96.89(3) 7_556 7_556 ? Si2 O5 Si1 135.39(4) 1_554 . ? Si2 O5 A2 99.0(2) 1_554 5_655 ? Si1 O5 A2 94.2(5) . 5_655 ? Si2 O5 M4 121.00(4) 1_554 7_556 ? Si1 O5 M4 93.27(3) . 7_556 ? A2 O5 M4 109.9(3) 5_655 7_556 ? Si2 O5 AM 94.3(3) 1_554 5_655 ? Si1 O5 AM 89.0(2) . 5_655 ? A2 O5 AM 13.3(5) 5_655 5_655 ? M4 O5 AM 122.5(3) 7_556 5_655 ? Si2 O5 A2M 102.03(3) 1_554 . ? Si1 O5 A2M 87.23(3) . . ? A2 O5 A2M 7.6(6) 5_655 . ? M4 O5 A2M 113.31(2) 7_556 . ? AM O5 A2M 9.4(3) 5_655 . ? Si2 O6 Si1 138.24(4) . . ? Si2 O6 M4 92.70(3) . 7_556 ? Si1 O6 M4 99.17(3) . 7_556 ? Si2 O6 A2 91.8(5) . 5_656 ? Si1 O6 A2 121.1(6) . 5_656 ? M4 O6 A2 108.8(5) 7_556 5_656 ? Si2 O6 AM 101.6(3) . 5_656 ? Si1 O6 AM 106.3(3) . 5_656 ? M4 O6 AM 120.2(3) 7_556 5_656 ? A2 O6 AM 16.0(7) 5_656 5_656 ? Si2 O6 A2M 97.87(3) . 1_556 ? Si1 O6 A2M 112.60(3) . 1_556 ? M4 O6 A2M 114.80(2) 7_556 1_556 ? A2 O6 A2M 8.9(7) 5_656 1_556 ? AM O6 A2M 7.1(3) 5_656 1_556 ? Si1 O7 Si1 138.52(7) 6 . ? Si1 O7 A2M 107.53(4) 6 . ? Si1 O7 A2M 107.53(4) . . ? Si1 O7 AM 109.38(6) 6 . ? Si1 O7 AM 109.38(6) . . ? A2M O7 AM 11.3(4) . . ? Si1 O7 A2 120.5(8) 6 5_655 ? Si1 O7 A2 94.5(8) . 5_655 ? A2M O7 A2 13.3(8) . 5_655 ? AM O7 A2 17.4(7) . 5_655 ? Si1 O7 A2 94.5(8) 6 . ? Si1 O7 A2 120.5(8) . . ? A2M O7 A2 13.3(8) . . ? AM O7 A2 17.4(7) . . ? A2 O7 A2 26.6(17) 5_655 . ? Si1 O7 AM 105.07(10) 6 5_655 ? Si1 O7 AM 105.07(10) . 5_655 ? A2M O7 AM 11.1(4) . 5_655 ? AM O7 AM 22.4(7) . 5_655 ? A2 O7 AM 17.2(7) 5_655 5_655 ? A2 O7 AM 17.2(7) . 5_655 ? AM A2M AM 179.996(12) . 5_655 ? AM A2M A2 90.0 . 5_655 ? AM A2M A2 90.0 5_655 5_655 ? AM A2M A2 90.0 . . ? AM A2M A2 90.0 5_655 . ? A2 A2M A2 180.0 5_655 . ? AM A2M O7 86.7(17) . . ? AM A2M O7 93.3(17) 5_655 . ? A2 A2M O7 90.0 5_655 . ? A2 A2M O7 90.0 . . ? AM A2M O7 93.3(17) . 5_655 ? AM A2M O7 86.7(17) 5_655 5_655 ? A2 A2M O7 90.0 5_655 5_655 ? A2 A2M O7 90.0 . 5_655 ? O7 A2M O7 180.0 . 5_655 ? AM A2M O5 98.6(10) . . ? AM A2M O5 81.4(10) 5_655 . ? A2 A2M O5 34.697(13) 5_655 . ? A2 A2M O5 145.303(13) . . ? O7 A2M O5 57.338(13) . . ? O7 A2M O5 122.663(13) 5_655 . ? AM A2M O5 98.6(10) . 6 ? AM A2M O5 81.4(10) 5_655 6 ? A2 A2M O5 145.304(13) 5_655 6 ? A2 A2M O5 34.696(13) . 6 ? O7 A2M O5 57.338(13) . 6 ? O7 A2M O5 122.662(14) 5_655 6 ? O5 A2M O5 110.61(3) . 6 ? AM A2M O5 81.4(10) . 2_655 ? AM A2M O5 98.6(10) 5_655 2_655 ? A2 A2M O5 34.696(13) 5_655 2_655 ? A2 A2M O5 145.304(13) . 2_655 ? O7 A2M O5 122.662(13) . 2_655 ? O7 A2M O5 57.338(13) 5_655 2_655 ? O5 A2M O5 69.39(3) . 2_655 ? O5 A2M O5 180.000(15) 6 2_655 ? AM A2M O5 81.4(10) . 5_655 ? AM A2M O5 98.6(10) 5_655 5_655 ? A2 A2M O5 145.304(13) 5_655 5_655 ? A2 A2M O5 34.696(13) . 5_655 ? O7 A2M O5 122.662(13) . 5_655 ? O7 A2M O5 57.338(13) 5_655 5_655 ? O5 A2M O5 180.0 . 5_655 ? O5 A2M O5 69.39(3) 6 5_655 ? O5 A2M O5 110.61(3) 2_655 5_655 ? AM A2M O6 135.8(2) . 6_554 ? AM A2M O6 44.2(2) 5_655 6_554 ? A2 A2M O6 133.740(12) 5_655 6_554 ? A2 A2M O6 46.260(12) . 6_554 ? O7 A2M O6 97.66(2) . 6_554 ? O7 A2M O6 82.34(2) 5_655 6_554 ? O5 A2M O6 120.783(18) . 6_554 ? O5 A2M O6 51.312(16) 6 6_554 ? O5 A2M O6 128.688(16) 2_655 6_554 ? O5 A2M O6 59.216(18) 5_655 6_554 ? AM A2M O6 44.2(2) . 2_656 ? AM A2M O6 135.8(2) 5_655 2_656 ? A2 A2M O6 46.260(12) 5_655 2_656 ? A2 A2M O6 133.740(12) . 2_656 ? O7 A2M O6 82.34(2) . 2_656 ? O7 A2M O6 97.66(2) 5_655 2_656 ? O5 A2M O6 59.217(18) . 2_656 ? O5 A2M O6 128.688(16) 6 2_656 ? O5 A2M O6 51.312(16) 2_655 2_656 ? O5 A2M O6 120.784(18) 5_655 2_656 ? O6 A2M O6 180.00(3) 6_554 2_656 ? A2M A2 AM 40(2) . . ? A2M A2 AM 40(2) . 5_655 ? AM A2 AM 80(4) . 5_655 ? A2M A2 A2 0.0 . 5_655 ? AM A2 A2 40(2) . 5_655 ? AM A2 A2 40(2) 5_655 5_655 ? A2M A2 O5 137.8(6) . 6 ? AM A2 O5 132.9(12) . 6 ? AM A2 O5 117.0(13) 5_655 6 ? A2 A2 O5 137.8(6) 5_655 6 ? A2M A2 O5 137.8(6) . 5_655 ? AM A2 O5 117.0(13) . 5_655 ? AM A2 O5 132.9(12) 5_655 5_655 ? A2 A2 O5 137.8(6) 5_655 5_655 ? O5 A2 O5 84.5(12) 6 5_655 ? A2M A2 O7 76.7(8) . . ? AM A2 O7 77.8(14) . . ? AM A2 O7 81.9(15) 5_655 . ? A2 A2 O7 76.7(8) 5_655 . ? O5 A2 O7 63.2(3) 6 . ? O5 A2 O7 142.2(13) 5_655 . ? A2M A2 O7 76.7(8) . 5_655 ? AM A2 O7 81.9(15) . 5_655 ? AM A2 O7 77.8(14) 5_655 5_655 ? A2 A2 O7 76.7(8) 5_655 5_655 ? O5 A2 O7 142.2(13) 6 5_655 ? O5 A2 O7 63.2(3) 5_655 5_655 ? O7 A2 O7 153.4(17) . 5_655 ? A2M A2 O6 124.8(7) . 6_554 ? AM A2 O6 164(2) . 6_554 ? AM A2 O6 85.1(15) 5_655 6_554 ? A2 A2 O6 124.8(7) 5_655 6_554 ? O5 A2 O6 60.1(6) 6 6_554 ? O5 A2 O6 69.7(8) 5_655 6_554 ? O7 A2 O6 106.2(4) . 6_554 ? O7 A2 O6 89.1(3) 5_655 6_554 ? A2M A2 O6 124.8(7) . 5_656 ? AM A2 O6 85.1(15) . 5_656 ? AM A2 O6 164(2) 5_655 5_656 ? A2 A2 O6 124.8(7) 5_655 5_656 ? O5 A2 O6 69.7(8) 6 5_656 ? O5 A2 O6 60.1(6) 5_655 5_656 ? O7 A2 O6 89.1(3) . 5_656 ? O7 A2 O6 106.2(4) 5_655 5_656 ? O6 A2 O6 110.4(13) 6_554 5_656 ? A2M A2 Si1 107.5(7) . 6 ? AM A2 Si1 104.9(11) . 6 ? AM A2 Si1 101.7(11) 5_655 6 ? A2 A2 Si1 107.5(7) 5_655 6 ? O5 A2 Si1 31.98(11) 6 6 ? O5 A2 Si1 113.7(12) 5_655 6 ? O7 A2 Si1 31.34(17) . 6 ? O7 A2 Si1 173.0(9) 5_655 6 ? O6 A2 Si1 83.9(6) 6_554 6 ? O6 A2 Si1 76.3(5) 5_656 6 ? A2M A2 Si1 107.5(7) . 5_655 ? AM A2 Si1 101.7(11) . 5_655 ? AM A2 Si1 104.9(11) 5_655 5_655 ? A2 A2 Si1 107.5(7) 5_655 5_655 ? O5 A2 Si1 113.7(12) 6 5_655 ? O5 A2 Si1 31.98(11) 5_655 5_655 ? O7 A2 Si1 173.0(9) . 5_655 ? O7 A2 Si1 31.34(17) 5_655 5_655 ? O6 A2 Si1 76.3(5) 6_554 5_655 ? O6 A2 Si1 83.9(6) 5_656 5_655 ? Si1 A2 Si1 145.0(13) 6 5_655 ? A2M AM A2 50(2) . 5_655 ? A2M AM A2 50(2) . . ? A2 AM A2 100(4) 5_655 . ? A2M AM AM 0.002(6) . 5_655 ? A2 AM AM 50(2) 5_655 5_655 ? A2 AM AM 50(2) . 5_655 ? A2M AM O7 82.0(17) . . ? A2 AM O7 84.9(11) 5_655 . ? A2 AM O7 84.9(11) . . ? AM AM O7 82.0(17) 5_655 . ? A2M AM O7 75.6(17) . 5_655 ? A2 AM O7 80.8(12) 5_655 5_655 ? A2 AM O7 80.8(12) . 5_655 ? AM AM O7 75.6(17) 5_655 5_655 ? O7 AM O7 157.6(7) . 5_655 ? A2M AM O6 128.7(4) . 2_656 ? A2 AM O6 78.9(19) 5_655 2_656 ? A2 AM O6 174.0(15) . 2_656 ? AM AM O6 128.7(4) 5_655 2_656 ? O7 AM O6 89.1(4) . 2_656 ? O7 AM O6 104.8(4) 5_655 2_656 ? A2M AM O6 128.7(4) . 5_656 ? A2 AM O6 174.0(15) 5_655 5_656 ? A2 AM O6 78.9(19) . 5_656 ? AM AM O6 128.7(4) 5_655 5_656 ? O7 AM O6 89.1(4) . 5_656 ? O7 AM O6 104.8(4) 5_655 5_656 ? O6 AM O6 101.4(5) 2_656 5_656 ? A2M AM Cl3 142(2) . 5_656 ? A2 AM Cl3 120.6(17) 5_655 5_656 ? A2 AM Cl3 120.6(17) . 5_656 ? AM AM Cl3 142(2) 5_655 5_656 ? O7 AM Cl3 135.7(7) . 5_656 ? O7 AM Cl3 66.7(4) 5_655 5_656 ? O6 AM Cl3 64.5(3) 2_656 5_656 ? O6 AM Cl3 64.5(3) 5_656 5_656 ? A2M AM O5 89.2(10) . 2_655 ? A2 AM O5 49.7(15) 5_655 2_655 ? A2 AM O5 128.9(18) . 2_655 ? AM AM O5 89.2(10) 5_655 2_655 ? O7 AM O5 123.2(3) . 2_655 ? O7 AM O5 57.2(2) 5_655 2_655 ? O6 AM O5 54.74(12) 2_656 2_655 ? O6 AM O5 135.2(6) 5_656 2_655 ? Cl3 AM O5 70.8(3) 5_656 2_655 ? A2M AM O5 89.2(10) . 5_655 ? A2 AM O5 128.9(18) 5_655 5_655 ? A2 AM O5 49.7(15) . 5_655 ? AM AM O5 89.2(10) 5_655 5_655 ? O7 AM O5 123.2(3) . 5_655 ? O7 AM O5 57.2(2) 5_655 5_655 ? O6 AM O5 135.2(6) 2_656 5_655 ? O6 AM O5 54.74(12) 5_656 5_655 ? Cl3 AM O5 70.8(3) 5_656 5_655 ? O5 AM O5 112.5(5) 2_655 5_655 ? A2M AM Si1 83.9(15) . 5_655 ? A2 AM Si1 106.2(14) 5_655 5_655 ? A2 AM Si1 65.4(11) . 5_655 ? AM AM Si1 83.9(15) 5_655 5_655 ? O7 AM Si1 149.5(3) . 5_655 ? O7 AM Si1 27.90(12) 5_655 5_655 ? O6 AM Si1 120.6(5) 2_656 5_655 ? O6 AM Si1 78.9(2) 5_656 5_655 ? Cl3 AM Si1 62.8(3) 5_656 5_655 ? O5 AM Si1 83.3(4) 2_655 5_655 ? O5 AM Si1 29.55(13) 5_655 5_655 ? _refine_diff_density_max 0.620 _refine_diff_density_min -0.271 _refine_diff_density_rms 0.066 _shelx_res_file ; TITL MLSUREBRIDGE_0m_b.res in C2/m MLSUREBRIDGE_0m_b.res created by SHELXL-2018/3 at 09:48:47 on 21-Mar-2020 REM Old TITL MLSUREBRIDGE_0m in C2/m CELL 0.71073 9.9329 18.1913 5.3429 90.000 105.089 90.000 ZERR 2.000 0.0007 0.0014 0.0004 0.000 0.001 0.000 LATT 7 SYMM -X, Y, -Z SFAC O H NA MG SI CA FE CL AL K UNIT 47.566 3.56 0.334 3.806 15.241 3.856 6.193 0.433 0 1.391 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 293 SIZE 0.116 0.119 0.198 OMIT -8 0 2 OMIT -2 6 1 OMIT 0 0 2 OMIT -2 4 2 OMIT 0 8 0 OMIT -6 6 3 OMIT 2 12 2 OMIT 2 2 0 OMIT 0 4 2 EADP MGM1 FEM1 HTAB EXYZ MGM2 FEM2 EADP MGM2 FEM2 EADP MGM3 FEM3 REM EXYZ SI1 AL1 REM EADP SI1 AL1 REM EXYZ SI2 AL2 REM EADP SI2 AL2 DFIX 0.9 0.03 O3 H3 CONN FEM1 8 CONN MGM1 8 CONN FEM2 6 CONN MGM2 6 CONN MGM3 8 CONN FEM3 8 CONN SI1 4 CONN SI2 4 CONN M4 8 L.S. 12 BOND FMAP 2 PLAN 20 HTAB EADP O3 CL3 ACTA WGHT 0.018300 0.693200 EXTI 0.000491 FVAR 0.28750 0.41057 0.35763 0.36796 0.96461 0.94522 0.96304 FVAR 0.89235 0.26018 0.04879 0.13485 MOLE 1 REM MGM1 4 0.000000 0.090423 0.500000 20.50000 0.00885 0.00846 = 0.00612 0.00000 0.00290 0.00000 FEM1 7 0.000000 0.091491 0.500000 -20.50000 0.00885 0.00846 = 0.00612 0.00000 0.00290 0.00000 MGM2 4 0.000000 0.178121 0.000000 30.50000 0.00605 0.00547 = 0.00617 0.00000 0.00202 0.00000 FEM2 7 0.000000 0.178121 0.000000 -30.50000 0.00605 0.00547 = 0.00617 0.00000 0.00202 0.00000 MGM3 4 0.000000 0.000000 0.000000 40.25000 0.00848 0.00537 = 0.00628 0.00000 0.00089 0.00000 FEM3 7 0.000000 0.000000 0.000000 -40.25000 0.00848 0.00537 = 0.00628 0.00000 0.00089 0.00000 REM REM M4 6 0.000000 0.280180 0.500000 50.50000 0.01210 0.00960 = 0.01237 0.00000 0.00682 0.00000 REM REM SI1 5 0.279165 0.085573 0.302054 61.00000 0.00683 0.00650 = 0.00685 -0.00007 0.00150 -0.00060 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 0.290999 0.172847 0.811690 71.00000 0.00596 0.00615 = 0.00568 0.00051 0.00192 -0.00036 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 0.105346 0.089521 0.215535 11.00000 0.01109 0.01456 = 0.01016 -0.00140 0.00324 -0.00217 O2 1 0.121129 0.175543 0.732182 11.00000 0.00782 0.01365 = 0.01157 0.00143 0.00173 0.00062 REM O3 1 0.108687 0.000000 0.710918 80.50000 0.00595 0.01220 = 0.00997 0.00000 0.00052 0.00000 H3 2 0.028066 0.000000 0.752978 10.44500 0.54934 CL3 8 0.162629 0.000000 0.738416 -80.50000 0.00595 0.01220 = 0.00997 0.00000 0.00052 0.00000 REM O4 1 0.367515 0.249540 0.792054 11.00000 0.01509 0.01028 = 0.01375 -0.00029 0.00616 -0.00240 O5 1 0.348430 0.137915 0.104625 11.00000 0.01076 0.01519 = 0.01146 0.00518 0.00170 0.00024 O6 1 0.343854 0.119814 0.603242 11.00000 0.01104 0.01490 = 0.01403 -0.00441 0.00371 0.00042 O7 1 0.336903 0.000000 0.292210 10.50000 0.01417 0.01442 = 0.02141 0.00000 0.00318 0.00000 A2M 10 0.500000 0.000000 0.000000 90.50000 0.10983 0.03186 = 0.13988 0.00000 0.11884 0.00000 A2 3 0.500000 -0.032791 0.000000 100.50000 0.03578 AM 3 0.539026 0.000000 0.080992 110.50000 0.02866 MOLE 2 HKLF 4 REM MLSUREBRIDGE_0m_b.res in C2/m REM wR2 = 0.039118, GooF = S = 1.07749, Restrained GooF = 1.07723 for all data REM R1 = 0.014928 for 1665 Fo > 4sig(Fo) and 0.016802 for all 1792 data REM 121 parameters refined using 1 restraints END WGHT 0.0183 0.6937 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.620, deepest hole -0.271, 1-sigma level 0.066 Q1 1 0.2017 0.0000 0.7605 10.50000 0.05 0.62 Q2 1 0.1121 0.0206 0.7465 11.00000 0.05 0.40 Q3 1 0.0575 0.0000 0.7085 10.50000 0.05 0.34 Q4 1 0.1972 0.1772 0.7956 11.00000 0.05 0.32 Q5 1 0.3071 0.1458 0.6790 11.00000 0.05 0.32 Q6 1 0.0737 0.0914 0.5576 11.00000 0.05 0.32 Q7 1 0.1950 0.0905 0.2627 11.00000 0.05 0.30 Q8 1 0.3145 0.1569 -0.0345 11.00000 0.05 0.30 Q9 1 0.0000 0.2460 0.5000 10.50000 0.05 0.30 Q10 1 0.0768 0.0000 0.0359 10.50000 0.05 0.29 Q11 1 0.3355 0.2106 0.8042 11.00000 0.05 0.28 Q12 1 0.3145 0.1113 0.1831 11.00000 0.05 0.26 Q13 1 0.5179 -0.0367 0.0907 11.00000 0.05 0.21 Q14 1 0.3099 0.0973 0.4518 11.00000 0.05 0.21 Q15 1 0.3874 0.2180 0.9020 11.00000 0.05 0.20 Q16 1 0.5508 0.0000 0.2328 10.50000 0.05 0.20 Q17 1 0.3084 0.0392 0.3118 11.00000 0.05 0.20 Q18 1 0.3256 0.0818 0.5720 11.00000 0.05 0.19 Q19 1 0.3110 0.0000 0.4512 10.50000 0.05 0.19 Q20 1 0.3213 0.2487 0.9249 11.00000 0.05 0.18 ; _shelx_res_checksum 10206 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40.20 7 11 0 3518.75 41.40 -7 11 0 3506.85 41.30 9 -11 0 217.68 5.30 -9 -11 0 210.88 5.10 -9 -11 0 221.78 6.20 9 11 0 211.68 5.10 -9 11 0 216.08 4.70 9 11 0 227.58 5.70 -9 11 0 217.18 5.00 11 -11 0 872.91 13.90 -11 -11 0 857.61 13.50 -11 -11 0 883.41 15.40 -11 11 0 852.71 13.60 11 11 0 840.32 14.30 11 11 0 890.01 13.80 -13 -11 0 144.69 6.00 -13 -11 0 135.99 5.70 13 -11 0 137.29 5.00 13 11 0 139.49 4.90 0 -12 0 5089.99 65.09 0 -12 0 5253.07 62.69 0 12 0 5239.58 62.59 0 12 0 5114.29 62.59 2 -12 0 5.00 1.00 -2 -12 0 8.50 0.70 2 -12 0 8.30 0.60 2 -12 0 7.30 0.90 -2 -12 0 8.40 1.00 2 12 0 5.80 0.80 2 12 0 7.20 0.90 -2 12 0 7.40 0.90 -2 12 0 7.80 0.90 -4 -12 0 536.45 7.10 4 -12 0 548.05 7.50 -4 -12 0 546.45 8.30 4 -12 0 550.84 9.30 4 12 0 562.14 8.60 4 12 0 559.84 8.50 4 12 0 550.64 7.30 -4 12 0 569.84 8.00 -4 12 0 546.75 8.00 6 -12 0 10.10 1.00 -6 -12 0 10.30 1.20 6 -12 0 7.80 1.30 -6 12 0 8.00 1.00 -6 12 0 9.50 1.10 6 12 0 10.30 1.30 6 12 0 9.80 1.00 8 -12 0 284.37 6.50 -8 -12 0 291.67 6.10 8 -12 0 288.97 5.80 -8 -12 0 280.47 6.90 -8 12 0 284.07 5.70 8 12 0 288.67 6.40 -8 12 0 281.47 5.50 8 12 0 278.27 5.60 -10 -12 0 670.73 12.80 -10 -12 0 662.73 11.20 10 -12 0 669.03 11.30 10 12 0 668.43 12.00 -10 12 0 656.33 10.90 10 12 0 722.63 11.20 -12 -12 0 74.59 4.20 -12 -12 0 79.29 3.50 12 -12 0 81.99 3.70 12 12 0 75.29 3.90 12 12 0 75.99 4.10 1 -13 0 -0.10 0.50 -1 -13 0 0.20 0.30 1 -13 0 0.00 0.40 -1 -13 0 0.10 0.50 1 13 0 -0.30 0.40 1 13 0 0.00 0.40 -1 13 0 -0.20 0.40 -1 13 0 -0.10 0.40 -3 -13 0 0.00 0.40 3 -13 0 0.30 0.30 -3 -13 0 0.40 0.40 3 -13 0 -0.20 0.50 -3 13 0 0.00 0.40 3 13 0 0.20 0.50 3 13 0 0.20 0.50 -3 13 0 0.00 0.40 -5 -13 0 186.28 4.40 5 -13 0 179.58 4.90 -5 -13 0 183.78 4.10 5 -13 0 189.98 3.70 -5 13 0 190.78 4.10 -5 13 0 187.18 4.00 5 13 0 187.78 4.50 5 13 0 188.88 4.10 7 -13 0 75.39 2.60 -7 -13 0 82.29 3.00 7 -13 0 79.19 3.30 -7 13 0 75.49 2.70 7 13 0 78.89 2.60 7 13 0 75.29 3.10 -7 13 0 77.39 2.60 9 -13 0 44.70 2.30 -9 -13 0 43.30 2.40 -9 -13 0 43.30 2.90 9 -13 0 43.10 2.60 -9 13 0 51.49 2.30 -9 13 0 46.20 2.30 9 13 0 48.00 2.70 -11 -13 0 34.80 3.00 11 -13 0 39.70 2.50 -11 -13 0 33.10 2.40 11 13 0 41.60 2.90 13 -13 0 12.60 2.30 0 -14 0 75.59 2.90 0 -14 0 77.79 2.30 0 14 0 71.19 2.20 0 14 0 74.89 2.40 -2 -14 0 62.49 1.80 2 -14 0 59.79 2.60 2 -14 0 63.39 2.30 -2 -14 0 62.49 2.50 -2 14 0 57.69 2.00 -2 14 0 60.29 2.20 2 14 0 66.09 2.30 2 14 0 63.69 2.30 -4 -14 0 5.80 1.00 4 -14 0 6.00 1.20 4 14 0 5.20 0.90 -4 14 0 6.00 0.90 -4 14 0 5.40 0.80 4 14 0 5.20 0.90 6 -14 0 6.20 1.30 6 -14 0 5.80 0.90 -6 -14 0 4.80 1.00 6 14 0 3.80 0.90 -6 14 0 4.90 0.90 -6 14 0 4.20 0.90 8 -14 0 1.00 0.90 -8 -14 0 0.20 0.70 8 -14 0 0.50 0.60 -8 14 0 -0.60 0.60 -8 14 0 0.20 0.60 8 14 0 1.20 0.80 -10 -14 0 47.80 3.30 -10 -14 0 44.30 2.70 10 14 0 44.20 2.80 -12 -14 0 91.79 4.70 -12 -14 0 101.29 4.10 12 14 0 105.59 4.60 1 -15 0 102.69 3.50 -1 -15 0 102.79 2.60 -1 -15 0 99.59 3.40 1 -15 0 100.09 2.90 1 15 0 98.79 2.90 -1 15 0 95.19 2.80 -1 15 0 101.69 2.80 1 15 0 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175.38 4.90 -6 18 0 173.58 4.50 6 18 0 177.68 5.10 -8 -18 0 -0.70 0.70 8 -18 0 0.20 0.90 -8 18 0 2.10 0.80 8 18 0 0.10 0.80 -10 -18 0 100.49 4.90 -10 -18 0 99.59 4.10 10 18 0 100.69 4.40 1 -19 0 26.10 2.20 -1 -19 0 28.20 2.20 1 19 0 27.00 1.80 -1 19 0 27.20 1.70 1 19 0 23.80 1.80 -1 19 0 27.60 1.80 -3 -19 0 190.28 5.30 3 -19 0 188.98 5.80 -3 19 0 190.58 4.50 3 19 0 195.88 4.90 -3 19 0 193.78 4.70 3 19 0 184.88 4.90 5 -19 0 3.40 1.30 -5 -19 0 1.60 0.80 5 19 0 3.50 1.00 -5 19 0 4.00 1.00 -7 -19 0 155.18 4.90 7 -19 0 165.08 5.80 -7 19 0 160.78 4.50 7 19 0 154.48 5.00 9 -19 0 -0.50 0.90 -9 -19 0 8.20 1.90 -9 -19 0 1.80 1.10 9 19 0 0.40 0.90 0 -20 0 225.38 6.30 0 20 0 231.68 5.20 0 20 0 221.98 5.30 2 -20 0 46.50 3.00 -2 -20 0 49.40 2.80 2 20 0 49.10 2.50 2 20 0 48.80 2.50 -2 20 0 48.20 2.30 -2 20 0 53.59 2.50 -4 -20 0 169.88 5.10 4 -20 0 173.08 5.80 -4 20 0 176.38 4.70 4 20 0 179.28 4.90 4 20 0 164.48 4.80 6 -20 0 12.30 2.10 -6 -20 0 14.20 1.80 -6 20 0 8.30 1.40 6 20 0 12.40 1.80 -8 -20 0 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66.89 3.10 -3 -23 0 296.57 7.50 3 -23 0 285.77 8.10 3 23 0 292.97 6.80 -3 23 0 291.57 6.80 3 23 0 293.07 7.00 -5 -23 0 153.48 5.10 5 -23 0 153.68 6.00 -5 23 0 147.39 4.70 5 23 0 155.48 5.00 -7 -23 0 423.86 9.40 7 -23 0 421.76 10.60 7 23 0 423.66 9.30 -7 23 0 418.36 8.70 0 -24 0 717.03 13.70 0 24 0 703.23 12.10 2 -24 0 65.89 4.00 -2 -24 0 63.19 3.60 -2 24 0 73.89 3.40 2 24 0 68.09 3.30 2 24 0 63.89 3.10 4 24 0 24.00 2.30 -4 24 0 24.60 2.30 6 -24 0 5.40 1.80 -6 -24 0 5.30 1.50 -6 24 0 3.60 1.10 6 24 0 2.40 1.20 1 -25 0 1.00 1.10 -1 -25 0 0.20 1.00 -1 25 0 1.70 1.00 1 25 0 1.10 0.80 3 -25 0 9.10 2.10 -3 -25 0 5.90 1.50 -3 25 0 5.10 1.30 3 25 0 7.40 1.50 -5 -25 0 -0.50 0.90 5 -25 0 -0.30 1.10 -5 25 0 0.80 0.90 5 25 0 0.10 0.90 0 -26 0 230.68 7.50 0 26 0 233.68 6.40 2 -26 0 0.50 1.10 -2 -26 0 -0.20 1.00 -2 26 0 1.00 0.90 2 26 0 1.30 1.00 -4 -26 0 22.80 3.80 4 -26 0 16.00 3.90 -4 26 0 21.20 2.30 1 -27 0 22.30 3.00 -1 -27 0 18.00 2.60 1 27 0 19.90 2.70 -1 27 0 19.70 2.40 14 0 -1 43.60 3.00 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4 4 71.19 3.30 10 -4 4 68.29 3.80 -10 -4 -4 79.09 4.00 -10 -4 -4 83.29 4.30 10 4 4 78.99 3.90 -10 4 -4 78.59 3.90 -13 -5 4 21.30 2.40 -13 -5 4 26.20 2.60 13 -5 -4 21.50 2.30 -13 5 4 22.60 2.50 -13 5 4 28.00 2.60 13 5 -4 22.40 2.50 11 -5 -4 12.70 1.60 11 -5 -4 10.90 1.80 -11 -5 4 12.70 1.70 -11 -5 4 13.70 1.70 -11 5 4 15.40 1.80 11 5 -4 13.80 1.80 -11 5 4 11.30 1.70 -9 -5 4 34.20 2.00 9 -5 -4 35.10 2.10 -9 -5 4 39.10 2.20 9 -5 -4 37.70 2.60 9 5 -4 38.10 2.20 9 5 -4 41.40 2.50 -9 5 4 38.70 2.20 -9 5 4 36.30 2.30 7 -5 -4 38.40 1.90 -7 -5 4 34.70 1.90 -7 -5 4 37.50 1.80 7 -5 -4 37.80 2.40 7 5 -4 44.00 2.40 -7 5 4 37.90 2.00 7 5 -4 40.70 2.10 -7 5 4 39.20 2.10 -5 -5 4 56.49 2.30 5 -5 -4 53.89 2.80 -5 -5 4 56.59 1.90 -5 -5 4 55.79 2.20 -5 5 4 55.79 2.20 -5 5 4 55.69 2.30 -5 5 4 54.99 2.00 5 5 -4 54.19 2.60 -3 -5 4 1.10 0.40 -3 -5 4 1.00 0.50 3 -5 -4 0.60 0.70 -3 -5 4 0.20 0.50 -3 5 4 0.60 0.60 -3 5 4 0.10 0.40 3 5 -4 0.20 0.60 3 5 -4 0.70 0.40 -3 5 4 2.00 0.60 -1 -5 4 99.39 3.00 1 -5 -4 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250.67 6.60 -9 -9 4 4.10 1.00 9 -9 -4 5.30 1.40 -9 -9 4 3.10 0.90 9 -9 -4 4.30 1.00 -9 9 4 4.00 1.20 9 9 -4 5.30 1.10 -9 9 4 5.40 1.10 9 9 -4 2.90 1.00 -7 -9 4 67.99 2.70 7 -9 -4 61.69 2.30 7 -9 -4 69.09 3.40 -7 -9 4 63.99 2.30 -7 9 4 66.99 2.70 7 9 -4 69.19 3.10 7 9 -4 70.19 2.80 -7 9 4 64.09 2.90 -5 -9 4 217.48 4.50 5 -9 -4 211.28 5.80 -5 -9 4 210.48 4.80 5 9 -4 207.08 4.00 -5 9 4 211.48 4.90 -5 9 4 216.88 4.20 -5 9 4 212.38 4.80 5 9 -4 214.18 5.60 3 -9 -4 9.40 1.50 -3 -9 4 11.20 1.10 -3 -9 4 9.80 1.20 -3 9 4 12.30 1.00 -3 9 4 9.00 1.20 3 9 -4 13.10 1.70 3 9 -4 11.50 1.10 -3 9 4 11.80 1.30 1 -9 -4 211.88 5.40 -1 -9 4 217.98 5.10 -1 -9 4 220.68 4.80 -1 -9 4 226.18 4.20 1 -9 -4 220.28 4.40 1 9 -4 216.28 5.60 -1 9 4 226.58 4.80 -1 9 4 217.58 4.00 1 9 -4 222.28 4.50 -1 -9 -4 4.70 1.00 -1 -9 -4 5.70 1.00 1 -9 4 5.80 1.00 1 -9 4 4.00 1.00 -1 9 -4 4.10 1.00 -1 9 -4 3.60 0.80 1 9 4 4.50 0.90 1 9 4 4.40 0.80 -3 -9 -4 187.38 4.80 3 -9 4 185.28 4.80 -3 -9 -4 180.28 4.70 3 -9 4 178.28 4.80 -3 9 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7 -13 -4 4.30 1.40 -7 -13 4 5.20 1.00 -7 -13 4 4.70 1.00 7 13 -4 5.10 1.20 -7 13 4 3.90 1.10 -7 13 4 3.20 0.90 5 -13 -4 0.00 0.70 -5 -13 4 0.10 0.60 -5 -13 4 1.10 0.70 -5 -13 4 0.20 0.60 5 13 -4 0.60 0.70 5 13 -4 1.30 0.60 -5 13 4 0.00 0.70 -5 13 4 0.50 0.60 -3 -13 4 72.69 2.70 -3 -13 4 68.89 3.00 3 -13 -4 68.19 3.40 3 13 -4 73.29 3.40 -3 13 4 68.69 2.90 3 13 -4 68.09 2.50 1 -13 -4 32.20 1.80 1 -13 -4 31.70 2.40 -1 -13 4 33.60 1.90 -1 -13 4 33.10 2.20 1 13 -4 32.30 1.90 1 13 -4 30.20 2.40 -1 13 4 32.10 2.00 1 -13 4 49.30 2.40 -1 -13 -4 49.50 2.60 1 -13 4 46.70 2.60 -1 -13 -4 48.10 2.30 -1 13 -4 45.30 2.30 -1 13 -4 45.20 2.80 1 13 4 48.30 2.50 3 -13 4 123.19 3.90 -3 -13 -4 114.69 3.90 3 -13 4 126.59 4.50 3 -13 4 120.49 4.20 -3 13 -4 116.79 3.90 3 13 4 120.69 4.10 5 -13 4 59.89 3.00 -5 -13 -4 60.69 3.30 -5 -13 -4 63.09 3.20 5 -13 4 61.09 3.30 5 -13 4 63.49 3.30 -5 13 -4 59.29 3.00 5 13 4 62.29 3.10 7 -13 4 0.20 0.90 7 -13 4 -1.50 0.70 -7 -13 -4 1.00 1.00 -7 -13 -4 0.50 1.00 -7 13 -4 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4 18.90 2.10 -6 -14 -4 15.40 2.20 -6 -14 -4 13.20 1.90 6 14 4 16.20 2.10 -6 14 -4 17.50 2.10 -8 -14 -4 1.00 1.20 8 -14 4 1.30 1.10 -8 14 -4 0.10 1.40 8 14 4 -0.20 0.90 -11 -15 4 156.08 5.10 11 -15 -4 157.98 6.20 -11 15 4 153.38 5.40 11 15 -4 154.68 5.10 -9 -15 4 1.20 0.80 -9 -15 4 0.80 0.80 9 -15 -4 1.50 1.20 -9 15 4 -0.20 0.90 7 -15 -4 15.80 2.30 -7 -15 4 10.60 1.40 7 15 -4 12.30 1.90 -7 15 4 12.10 1.70 -5 -15 4 80.49 3.00 -5 -15 4 82.79 3.40 5 -15 -4 79.49 4.00 5 15 -4 80.39 3.80 5 15 -4 79.89 2.90 -5 15 4 86.29 3.40 3 -15 -4 15.50 2.10 -3 -15 4 21.60 2.10 -3 -15 4 16.30 1.60 -3 15 4 12.70 1.60 3 15 -4 18.70 2.20 3 15 -4 18.70 1.70 -1 -15 4 111.69 3.50 1 -15 -4 114.49 4.30 -1 -15 4 114.09 4.10 1 -15 -4 107.99 3.40 1 15 -4 101.79 3.40 -1 15 4 102.39 3.70 1 15 -4 103.79 4.30 -1 -15 -4 18.30 2.00 1 -15 4 18.10 2.20 -1 -15 -4 16.40 1.70 1 -15 4 19.60 1.80 1 -15 4 15.00 1.80 -1 15 -4 19.70 1.90 1 15 4 16.80 1.90 -3 -15 -4 187.08 5.20 3 -15 4 183.68 4.90 3 -15 4 174.18 5.70 3 -15 4 175.68 5.40 3 15 4 171.58 5.20 -3 15 -4 177.08 5.00 5 -15 4 39.70 2.90 -5 -15 -4 35.30 2.80 5 -15 4 39.80 2.60 -5 -15 -4 41.20 2.80 5 -15 4 42.30 2.90 -5 15 -4 43.90 2.70 5 15 4 34.80 2.60 7 -15 4 0.50 0.90 -7 -15 -4 0.90 1.10 7 -15 4 1.20 1.10 -7 -15 -4 0.50 1.10 7 15 4 0.60 1.00 -7 15 -4 1.30 1.00 10 -16 -4 -0.80 1.00 -10 -16 4 1.60 1.00 -10 16 4 1.60 1.10 8 -16 -4 132.19 5.60 -8 -16 4 141.49 4.40 -8 16 4 147.09 4.90 8 16 -4 146.69 5.10 -6 -16 4 20.10 2.10 6 -16 -4 25.40 2.90 -6 -16 4 25.20 1.90 6 16 -4 26.50 2.40 -6 16 4 23.30 2.20 4 -16 -4 34.30 2.80 -4 -16 4 31.20 1.90 -4 -16 4 39.50 2.50 -4 16 4 34.00 2.30 4 16 -4 33.20 2.00 4 16 -4 32.90 2.60 2 -16 -4 46.70 3.00 -2 -16 4 46.90 2.70 -2 -16 4 48.80 2.30 -2 16 4 42.90 2.50 2 16 -4 47.20 2.30 2 16 -4 44.20 3.00 0 -16 4 37.60 2.10 0 -16 -4 36.00 2.20 0 -16 -4 36.30 2.50 0 -16 4 38.00 2.60 0 16 -4 38.30 2.20 0 16 4 40.20 2.50 2 -16 4 1.50 1.10 2 -16 4 0.70 0.80 2 -16 4 1.60 1.00 -2 -16 -4 1.20 0.80 -2 16 -4 1.30 0.90 -4 -16 -4 33.50 2.50 4 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19 -4 52.99 2.70 3 -19 -4 3.90 1.40 -3 -19 4 3.00 1.30 -3 -19 4 2.90 1.10 -3 19 4 2.60 1.10 3 19 -4 4.60 1.20 1 -19 -4 239.78 7.00 1 -19 -4 240.08 5.80 -1 -19 4 238.38 7.30 -1 -19 4 235.38 6.50 -1 19 4 231.58 6.30 1 19 -4 241.98 5.90 -1 -19 -4 2.30 1.10 1 -19 4 5.50 1.60 1 -19 4 4.30 1.30 1 19 4 3.00 1.20 -1 19 -4 2.40 1.00 -3 -19 -4 53.99 3.10 3 -19 4 62.09 3.60 3 -19 4 65.19 3.90 3 19 4 65.49 3.50 -3 19 -4 62.69 3.20 5 -19 4 0.00 1.10 5 -19 4 0.30 1.10 -5 -19 -4 0.60 1.10 5 19 4 0.10 1.00 -5 19 -4 1.00 0.90 8 -20 -4 134.69 6.10 -8 20 4 147.19 5.30 -6 -20 4 97.99 4.10 -6 -20 4 96.29 4.50 6 -20 -4 92.89 4.90 -6 20 4 101.49 4.30 4 -20 -4 211.18 7.10 -4 -20 4 217.28 6.10 -4 -20 4 199.48 6.70 4 20 -4 206.58 5.50 -4 20 4 211.58 6.10 -2 -20 4 8.10 1.80 2 -20 -4 6.20 1.70 -2 -20 4 4.70 1.40 -2 20 4 5.70 1.40 2 20 -4 5.60 1.30 0 -20 -4 5.90 1.60 0 -20 4 6.70 1.50 0 -20 4 7.00 1.70 0 -20 -4 7.50 1.40 0 20 -4 8.30 1.50 0 20 4 7.00 1.50 2 -20 4 47.40 3.50 -2 -20 -4 48.00 2.90 2 -20 4 50.49 3.30 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21.50 1.90 -1 -1 5 25.50 1.70 1 1 -5 25.80 2.00 1 1 -5 26.30 1.40 -1 1 5 23.10 1.60 -1 -1 -5 13.70 1.60 1 -1 5 16.10 1.60 -1 -1 -5 14.80 1.50 1 -1 5 11.10 1.30 -1 1 -5 13.20 1.60 -1 1 -5 13.50 1.40 1 1 5 13.00 1.40 1 1 5 14.20 1.30 3 -1 5 2.50 0.90 -3 -1 -5 2.90 0.90 3 -1 5 2.10 0.70 -3 1 -5 2.30 0.90 3 1 5 2.80 0.90 -5 -1 -5 10.50 1.60 5 -1 5 13.50 1.70 5 1 5 9.50 1.50 -5 1 -5 11.50 1.70 7 -1 5 3.20 1.20 -7 -1 -5 2.10 1.10 7 1 5 1.90 1.10 -7 1 -5 2.20 1.20 -12 -2 5 127.29 4.70 12 -2 -5 134.59 5.40 12 -2 -5 139.79 4.80 -12 -2 5 139.19 4.80 12 2 -5 140.69 4.90 -12 2 5 134.89 4.80 -12 2 5 127.09 4.70 -10 -2 5 15.40 1.90 10 -2 -5 16.00 1.80 10 -2 -5 12.90 2.00 -10 -2 5 10.10 1.50 10 2 -5 9.50 1.50 -10 2 5 10.60 1.60 -10 2 5 7.90 1.40 10 2 -5 10.50 1.70 8 -2 -5 -0.20 0.70 -8 -2 5 0.70 0.70 8 -2 -5 -0.50 0.60 -8 -2 5 -0.30 0.60 8 2 -5 -0.20 0.70 8 2 -5 1.90 0.80 -8 2 5 0.40 0.70 -8 2 5 0.00 0.60 -6 -2 5 37.60 1.80 -6 -2 5 36.90 2.10 6 -2 -5 39.00 2.60 -6 -2 5 35.30 2.00 -6 2 5 37.30 2.00 -6 2 5 33.80 2.00 -6 2 5 36.20 1.90 6 2 -5 38.50 2.60 -4 -2 5 3.30 0.80 4 -2 -5 3.50 1.10 -4 -2 5 4.90 1.00 -4 2 5 4.30 1.00 -4 2 5 3.90 0.80 4 2 -5 4.40 1.10 -4 2 5 2.90 0.80 -2 -2 5 278.47 5.60 2 -2 -5 287.47 6.70 -2 -2 5 284.47 5.80 -2 2 5 281.97 5.60 2 2 -5 281.87 6.60 -2 2 5 284.57 5.00 2 2 -5 284.87 4.90 -2 2 5 280.27 5.80 0 -2 5 225.18 5.10 0 -2 -5 219.18 5.50 0 -2 5 214.18 4.90 0 -2 -5 226.08 4.60 0 2 -5 225.08 4.60 0 2 5 222.98 4.90 0 2 5 215.28 4.50 0 2 -5 224.28 5.70 2 -2 5 134.29 3.70 2 -2 5 139.89 4.10 -2 -2 -5 130.29 3.80 -2 -2 -5 134.69 4.00 -2 2 -5 137.49 4.20 -2 2 -5 136.59 3.80 2 2 5 138.59 4.00 -4 -2 -5 7.10 1.30 4 -2 5 4.40 1.10 4 2 5 6.00 1.20 -4 2 -5 5.60 1.20 -6 -2 -5 -0.70 0.80 6 -2 5 0.70 0.90 -6 2 -5 1.20 1.00 6 2 5 0.40 0.90 -8 -2 -5 19.00 2.40 8 -2 5 21.40 2.50 -8 2 -5 23.00 2.60 8 2 5 20.50 2.40 13 -3 -5 54.39 3.20 -13 -3 5 54.89 3.20 -13 -3 5 47.90 3.20 -13 3 5 48.20 3.20 13 3 -5 52.29 3.20 -13 3 5 57.89 3.30 -11 -3 5 147.69 4.60 11 -3 -5 137.39 5.20 -11 -3 5 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7 -5 5 694.03 12.70 7 5 5 689.63 12.20 -7 5 -5 678.43 12.40 -12 -6 5 50.69 3.10 -12 -6 5 46.80 2.80 12 -6 -5 48.10 2.80 12 -6 -5 45.60 3.30 12 6 -5 43.60 3.00 -12 6 5 45.90 3.10 -12 6 5 43.40 2.90 10 -6 -5 614.24 12.30 -10 -6 5 614.64 11.00 -10 -6 5 617.04 10.40 10 -6 -5 615.54 10.60 -10 6 5 620.44 11.00 10 6 -5 619.74 11.20 -10 6 5 603.44 10.90 10 6 -5 632.44 11.80 -8 -6 5 341.87 7.30 -8 -6 5 331.67 7.00 8 -6 -5 336.77 8.30 -8 -6 5 339.17 7.20 -8 6 5 346.37 7.20 8 6 -5 343.17 8.10 -8 6 5 339.87 7.10 6 -6 -5 383.36 8.70 -6 -6 5 382.86 7.10 -6 -6 5 373.66 7.30 -6 6 5 385.26 7.20 -6 6 5 377.26 6.80 6 6 -5 372.06 8.40 -6 6 5 369.16 7.30 -4 -6 5 3444.86 39.60 4 -6 -5 3441.66 42.10 -4 -6 5 3382.06 40.10 -4 6 5 3442.16 40.20 4 6 -5 3357.16 41.80 -4 6 5 3386.56 39.50 -4 6 5 3419.16 39.20 -2 -6 5 21.10 1.50 2 -6 -5 17.80 2.00 -2 -6 5 18.60 1.70 -2 -6 5 17.30 1.70 2 6 -5 18.80 1.30 -2 6 5 17.80 1.40 2 6 -5 19.00 2.10 -2 6 5 17.20 1.50 0 -6 -5 995.10 13.60 0 -6 -5 993.20 15.00 0 -6 5 1000.60 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2.80 1.10 -7 -11 7 1.10 1.10 -7 11 7 1.00 1.10 7 11 -7 4.50 2.50 -5 -11 7 23.00 2.50 -5 -11 7 21.10 2.60 5 -11 -7 18.90 2.70 -5 11 7 26.80 2.50 5 11 -7 19.00 2.70 -3 -11 7 1.60 1.10 3 -11 -7 3.70 1.40 -3 -11 7 3.30 1.30 3 11 -7 1.80 1.30 -3 11 7 3.20 1.50 -1 -11 7 -0.70 0.90 -1 -11 7 -1.30 0.80 1 11 -7 -0.60 1.00 1 -11 7 7.60 1.90 -1 11 -7 6.00 1.80 6 -12 -7 14.30 2.80 -6 -12 7 16.60 2.20 -6 12 7 20.40 2.30 -4 -12 7 37.40 2.80 4 -12 -7 35.30 3.20 -4 -12 7 35.40 2.90 -4 12 7 31.90 2.50 4 12 -7 39.00 3.30 -2 -12 7 32.90 2.90 -2 -12 7 29.30 3.00 2 -12 -7 45.70 3.40 2 12 -7 31.80 3.50 0 12 -7 36.50 3.70 -5 -13 7 10.10 2.00 5 -13 -7 8.20 2.40 -5 13 7 10.80 1.80 -3 -13 7 0.40 0.90 3 -13 -7 0.90 1.10 -3 13 7 -0.50 0.80 -4 14 7 7.80 1.60 2 -14 -7 162.38 6.70 -2 14 7 174.58 5.60 4 0 -8 74.79 4.70 -4 0 8 76.59 3.80 2 0 -8 568.74 12.60 -2 0 8 577.94 13.80 -5 -1 8 477.35 11.70 -5 1 8 482.25 10.00 -3 -1 8 5.80 1.70 3 -1 -8 3.20 1.40 3 1 -8 3.20 1.50 -3 1 8 4.60 1.40 1 1 -8 81.29 4.50 -6 2 8 11.90 1.90 -4 -2 8 3.60 1.30 -4 -2 8 6.30 2.40 4 -2 -8 3.70 1.70 4 2 -8 4.00 2.10 -4 2 8 6.40 1.50 2 -2 -8 18.10 2.60 -2 2 8 14.60 2.00 2 2 -8 17.30 2.60 -5 -3 8 104.59 4.50 -5 3 8 107.39 4.40 -3 -3 8 18.50 2.30 3 -3 -8 18.20 2.60 -3 3 8 21.40 2.40 3 3 -8 25.10 3.90 -1 3 8 -0.80 1.20 1 3 -8 0.00 1.10 -6 4 8 4.40 1.30 -4 -4 8 112.59 4.60 -4 4 8 104.49 4.30 2 -4 -8 53.99 3.80 -2 4 8 60.89 3.30 -3 -5 8 0.90 1.00 3 -5 -8 3.70 1.70 2 -6 -8 10.50 2.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 22829