data_1 _audit_creation_date 2019-07-04 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2018/3' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_acknowledgements ; X-Ray services provided by SMoCC - The Small Molecule Crystallography Center of ETH Zurich. ; _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '0.5(Cl12 Cs4 In2 Na2)' _chemical_formula_sum 'Cl6 Cs2 In Na' _chemical_formula_weight 616.33 _chemical_melting_point ? _chemical_oxdiff_formula Cs2Na1In1Cl6 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cs' 'Cs' -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'In' 'In' -0.7276 1.3100 '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' _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. ; _space_group_crystal_system 'cubic' _space_group_IT_number 225 _space_group_name_H-M_alt 'F m -3 m' _space_group_name_Hall '-F 4 2 3' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' '-y, x+1/2, z+1/2' 'x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'z, y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' '-z, y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' '-y+1/2, x, z+1/2' 'x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'z+1/2, y, -x+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' '-y+1/2, x+1/2, z' 'x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, x' '-z+1/2, y+1/2, x' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-z, -x+1/2, -y+1/2' '-z, x+1/2, y+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' '-y, z+1/2, x+1/2' 'y, z+1/2, -x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' '-y, x+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-z, -y+1/2, x+1/2' '-z, y+1/2, -x+1/2' 'z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, x, y+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' '-y+1/2, z, x+1/2' 'y+1/2, z, -x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' '-y+1/2, x, -z+1/2' 'y+1/2, -x, -z+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' '-z+1/2, -x+1/2, -y' '-z+1/2, x+1/2, y' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' '-y+1/2, z+1/2, x' 'y+1/2, z+1/2, -x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' '-y+1/2, x+1/2, -z' 'y+1/2, -x+1/2, -z' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-z+1/2, -y+1/2, x' '-z+1/2, y+1/2, -x' 'z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' _cell_length_a 10.51410(10) _cell_length_b 10.51410(10) _cell_length_c 10.51410(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1162.29(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5082 _cell_measurement_temperature 200.00(10) _cell_measurement_theta_max 32.3160 _cell_measurement_theta_min 2.7400 _shelx_estimated_absorpt_T_max 0.251 _shelx_estimated_absorpt_T_min 0.150 _exptl_absorpt_coefficient_mu 9.558 _exptl_absorpt_correction_T_max 0.12843 _exptl_absorpt_correction_T_min 0.09668 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 3.522 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 1088 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 -1 -1 0.1458 -1 1 1 0.1105 1 0 1 0.1230 -1 0 -1 0.1329 -5 5 -4 0.1327 4 -5 3 0.0735 -2 -4 5 0.1105 -5 -4 2 0.0775 -4 -5 -5 0.1178 5 4 -5 0.0965 1 1 1 0.1081 _exptl_crystal_recrystallization_method ? _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.218 _exptl_crystal_size_min 0.2 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.9975 -0.9993 -1.0041 0.0939 0.0269 0.0641 -0.9975 0.9993 1.0041 -0.0939 -0.0269 -0.0641 1.0067 0.0054 0.9932 -0.0513 -0.0107 0.0797 -1.0067 -0.0054 -0.9932 0.0513 0.0107 -0.0797 -5.0471 4.9758 -3.9827 -0.0197 0.2343 -0.4952 4.0404 -4.9812 2.9894 0.0711 -0.2236 0.4156 -1.9511 -3.9954 5.0293 -0.0660 -0.4426 0.0693 -4.9714 -4.0116 2.0495 0.0880 -0.4104 -0.1698 -4.0136 -5.0246 -4.9566 0.4817 -0.1376 -0.2220 4.9515 4.0048 -5.0505 0.0619 0.5334 0.1116 1.0027 1.0055 0.9899 -0.0966 0.0336 0.0565 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_unetI/netI 0.0102 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 6351 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.376 _diffrn_reflns_theta_min 3.356 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 200.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0839 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -88.00 -22.00 1.00 12.50 -- -25.15 -19.00 90.00 66 2 \w 7.00 82.00 1.00 12.50 -- 25.62 38.00 -60.00 75 3 \w -25.00 65.00 1.00 12.50 -- 25.62 -99.00 -60.00 90 4 \w -3.00 95.00 1.00 12.50 -- 25.62 77.00 60.00 98 5 \w -25.00 66.00 1.00 12.50 -- 25.62 -99.00 150.00 91 6 \w -3.00 93.00 1.00 12.50 -- 25.62 77.00-180.00 96 7 \w 37.00 83.00 1.00 12.50 -- 25.62 179.00 150.00 46 8 \w -3.00 88.00 1.00 12.50 -- 25.62 77.00 -60.00 91 9 \w -12.00 65.00 1.00 12.50 -- 25.62 -99.00 30.00 77 10 \w -25.00 64.00 1.00 12.50 -- 25.62 -19.00 120.00 89 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0015701000 _diffrn_orient_matrix_UB_12 -0.0454534000 _diffrn_orient_matrix_UB_13 -0.0498442000 _diffrn_orient_matrix_UB_21 0.0298035000 _diffrn_orient_matrix_UB_22 0.0442884000 _diffrn_orient_matrix_UB_23 -0.0412665000 _diffrn_orient_matrix_UB_31 0.0605009000 _diffrn_orient_matrix_UB_32 -0.0229234000 _diffrn_orient_matrix_UB_33 0.0190406000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 143 _reflns_number_total 143 _reflns_odcompleteness_completeness 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 30.44 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _refine_diff_density_max 0.401 _refine_diff_density_min -1.843 _refine_diff_density_rms 0.240 _refine_ls_extinction_coef 0.135(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.285 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 8 _refine_ls_number_reflns 143 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0224 _refine_ls_R_factor_gt 0.0224 _refine_ls_restrained_S_all 1.285 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.0442 _refine_special_details ? _olex2_refinement_description ; ; _atom_sites_solution_hydrogens . _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 In01 In 0.500000 0.500000 0.500000 0.0115(2) Uani 1 48 d S T P . . Cs02 Cs 0.250000 0.250000 0.250000 0.0211(2) Uani 1 24 d S T P . . Cl03 Cl 0.26141(8) 0.500000 0.500000 0.0226(3) Uani 1 8 d S T P . . Na1 Na 0.000000 0.500000 0.500000 0.0134(11) Uani 1 48 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In01 0.0115(2) 0.0115(2) 0.0115(2) 0.000 0.000 0.000 Cs02 0.0211(2) 0.0211(2) 0.0211(2) 0.000 0.000 0.000 Cl03 0.0122(3) 0.0277(3) 0.0277(3) 0.000 0.000 0.000 Na1 0.0134(11) 0.0134(11) 0.0134(11) 0.000 0.000 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 In01 Cs02 4.55274(5) . ? In01 Cs02 4.55274(4) 97_666 ? In01 Cs02 4.55274(5) 121_655 ? In01 Cs02 4.55274(4) 145_565 ? In01 Cs02 4.55274(4) 25 ? In01 Cs02 4.55274(5) 49 ? In01 Cl03 2.5085(8) 105_666 ? In01 Cl03 2.5085(8) 9 ? In01 Cl03 2.5085(8) 101_666 ? In01 Cl03 2.5085(8) 5 ? In01 Cl03 2.5086(8) . ? In01 Cl03 2.5085(8) 97_666 ? Cs02 Cl03 3.71923(5) 145_565 ? Cs02 Cl03 3.71923(5) 125_655 ? Cs02 Cl03 3.71923(5) . ? Cs02 Cl03 3.71923(4) 153_565 ? Cs02 Cl03 3.71923(5) 53_454 ? Cs02 Cl03 3.71923(5) 5 ? Cs02 Cl03 3.71923(5) 173_556 ? Cs02 Cl03 3.71923(4) 129_655 ? Cs02 Cl03 3.71923(5) 169_556 ? Cs02 Cl03 3.71923(5) 25_544 ? Cs02 Cl03 3.71923(4) 81_445 ? Cs02 Cl03 3.71923(4) 9 ? Cl03 Na1 2.7485(8) . ? 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 Cs02 In01 Cs02 180.0 . 97_666 ? Cs02 In01 Cs02 109.5 . 49 ? Cs02 In01 Cs02 70.5 97_666 25 ? Cs02 In01 Cs02 109.5 97_666 145_565 ? Cs02 In01 Cs02 109.471(1) 97_666 121_655 ? Cs02 In01 Cs02 109.5 . 25 ? Cs02 In01 Cs02 180.0 121_655 25 ? Cs02 In01 Cs02 70.5 145_565 25 ? Cs02 In01 Cs02 70.5 97_666 49 ? Cs02 In01 Cs02 109.5 121_655 145_565 ? Cs02 In01 Cs02 70.5 121_655 49 ? Cs02 In01 Cs02 180.0 145_565 49 ? Cs02 In01 Cs02 70.5 . 145_565 ? Cs02 In01 Cs02 70.529(1) . 121_655 ? Cs02 In01 Cs02 109.5 25 49 ? Cl03 In01 Cs02 125.3 105_666 . ? Cl03 In01 Cs02 125.3 . 121_655 ? Cl03 In01 Cs02 54.7 105_666 49 ? Cl03 In01 Cs02 54.7 97_666 49 ? Cl03 In01 Cs02 125.3 97_666 25 ? Cl03 In01 Cs02 125.3 5 25 ? Cl03 In01 Cs02 54.7 5 . ? Cl03 In01 Cs02 54.7 9 145_565 ? Cl03 In01 Cs02 54.7 101_666 25 ? Cl03 In01 Cs02 54.7 . 145_565 ? Cl03 In01 Cs02 125.3 101_666 . ? Cl03 In01 Cs02 125.3 97_666 145_565 ? Cl03 In01 Cs02 54.736(1) . 25 ? Cl03 In01 Cs02 125.3 9 49 ? Cl03 In01 Cs02 54.7 105_666 25 ? Cl03 In01 Cs02 125.3 9 97_666 ? Cl03 In01 Cs02 125.3 . 49 ? Cl03 In01 Cs02 125.3 . 97_666 ? Cl03 In01 Cs02 125.3 105_666 145_565 ? Cl03 In01 Cs02 125.3 105_666 121_655 ? Cl03 In01 Cs02 54.7 105_666 97_666 ? Cl03 In01 Cs02 54.7 9 121_655 ? Cl03 In01 Cs02 54.7 5 49 ? Cl03 In01 Cs02 125.3 101_666 121_655 ? Cl03 In01 Cs02 54.7 . . ? Cl03 In01 Cs02 54.7 5 121_655 ? Cl03 In01 Cs02 125.3 9 25 ? Cl03 In01 Cs02 54.7 97_666 121_655 ? Cl03 In01 Cs02 125.3 101_666 49 ? Cl03 In01 Cs02 125.3 5 145_565 ? Cl03 In01 Cs02 54.7 9 . ? Cl03 In01 Cs02 54.7 101_666 97_666 ? Cl03 In01 Cs02 125.3 97_666 . ? Cl03 In01 Cs02 125.3 5 97_666 ? Cl03 In01 Cs02 54.7 101_666 145_565 ? Cl03 In01 Cs02 54.7 97_666 97_666 ? Cl03 In01 Cl03 90.0 105_666 97_666 ? Cl03 In01 Cl03 90.0 105_666 . ? Cl03 In01 Cl03 180.0 105_666 9 ? Cl03 In01 Cl03 180.0 101_666 5 ? Cl03 In01 Cl03 90.0 101_666 97_666 ? Cl03 In01 Cl03 90.0 5 . ? Cl03 In01 Cl03 90.0 105_666 101_666 ? Cl03 In01 Cl03 90.0 105_666 5 ? Cl03 In01 Cl03 90.0 9 . ? Cl03 In01 Cl03 90.0 9 101_666 ? Cl03 In01 Cl03 90.0 101_666 . ? Cl03 In01 Cl03 90.0 9 5 ? Cl03 In01 Cl03 90.0 5 97_666 ? Cl03 In01 Cl03 90.0 9 97_666 ? Cl03 In01 Cl03 180.0 97_666 . ? Cl03 Cs02 Cl03 56.97(2) . 5 ? Cl03 Cs02 Cl03 176.30(2) 173_556 125_655 ? Cl03 Cs02 Cl03 120.0 53_454 129_655 ? Cl03 Cs02 Cl03 120.0 153_565 125_655 ? Cl03 Cs02 Cl03 120.0 . 129_655 ? Cl03 Cs02 Cl03 120.0 153_565 169_556 ? Cl03 Cs02 Cl03 90.060(1) 5 173_556 ? Cl03 Cs02 Cl03 90.060(1) 53_454 125_655 ? Cl03 Cs02 Cl03 63.01(2) 9 125_655 ? Cl03 Cs02 Cl03 56.97(2) 129_655 125_655 ? Cl03 Cs02 Cl03 90.060(1) 9 129_655 ? Cl03 Cs02 Cl03 90.060(1) 81_445 129_655 ? Cl03 Cs02 Cl03 176.30(2) 153_565 129_655 ? Cl03 Cs02 Cl03 56.97(2) 53_454 145_565 ? Cl03 Cs02 Cl03 56.97(2) 81_445 173_556 ? Cl03 Cs02 Cl03 90.060(1) 53_454 173_556 ? Cl03 Cs02 Cl03 120.0 9 53_454 ? Cl03 Cs02 Cl03 90.060(1) 81_445 153_565 ? Cl03 Cs02 Cl03 63.01(2) 81_445 53_454 ? Cl03 Cs02 Cl03 120.0 25_544 153_565 ? Cl03 Cs02 Cl03 90.060(1) . 169_556 ? Cl03 Cs02 Cl03 120.0 9 169_556 ? Cl03 Cs02 Cl03 176.30(2) 9 81_445 ? Cl03 Cs02 Cl03 120.0 53_454 169_556 ? Cl03 Cs02 Cl03 56.97(2) 173_556 169_556 ? Cl03 Cs02 Cl03 90.060(1) . 145_565 ? Cl03 Cs02 Cl03 63.01(2) 125_655 145_565 ? Cl03 Cs02 Cl03 63.01(2) . 173_556 ? Cl03 Cs02 Cl03 56.97(2) 153_565 145_565 ? Cl03 Cs02 Cl03 120.0 173_556 145_565 ? Cl03 Cs02 Cl03 176.30(2) 5 53_454 ? Cl03 Cs02 Cl03 56.97(2) . 9 ? Cl03 Cs02 Cl03 120.0 129_655 173_556 ? Cl03 Cs02 Cl03 90.060(1) 9 153_565 ? Cl03 Cs02 Cl03 120.0 . 125_655 ? Cl03 Cs02 Cl03 90.060(1) 5 125_655 ? Cl03 Cs02 Cl03 120.0 81_445 125_655 ? Cl03 Cs02 Cl03 56.97(2) 53_454 153_565 ? Cl03 Cs02 Cl03 120.0 5 81_445 ? Cl03 Cs02 Cl03 56.97(2) 25_544 125_655 ? Cl03 Cs02 Cl03 56.97(2) 81_445 169_556 ? Cl03 Cs02 Cl03 176.30(2) . 25_544 ? Cl03 Cs02 Cl03 90.060(1) 25_544 169_556 ? Cl03 Cs02 Cl03 63.01(2) 5 129_655 ? Cl03 Cs02 Cl03 63.01(2) 129_655 169_556 ? Cl03 Cs02 Cl03 120.0 5 25_544 ? Cl03 Cs02 Cl03 120.0 125_655 169_556 ? Cl03 Cs02 Cl03 56.97(2) 5 9 ? Cl03 Cs02 Cl03 120.0 5 145_565 ? Cl03 Cs02 Cl03 120.0 9 25_544 ? Cl03 Cs02 Cl03 120.0 81_445 145_565 ? Cl03 Cs02 Cl03 56.97(2) 25_544 129_655 ? Cl03 Cs02 Cl03 90.060(1) 25_544 145_565 ? Cl03 Cs02 Cl03 63.01(2) 81_445 25_544 ? Cl03 Cs02 Cl03 120.0 129_655 145_565 ? Cl03 Cs02 Cl03 63.01(2) 9 145_565 ? Cl03 Cs02 Cl03 176.30(2) 169_556 145_565 ? Cl03 Cs02 Cl03 63.01(2) 53_454 25_544 ? Cl03 Cs02 Cl03 120.0 . 53_454 ? Cl03 Cs02 Cl03 120.0 9 173_556 ? Cl03 Cs02 Cl03 120.0 25_544 173_556 ? Cl03 Cs02 Cl03 63.01(2) . 153_565 ? Cl03 Cs02 Cl03 120.0 5 153_565 ? Cl03 Cs02 Cl03 120.0 . 81_445 ? Cl03 Cs02 Cl03 63.01(2) 153_565 173_556 ? Cl03 Cs02 Cl03 63.01(2) 5 169_556 ? In01 Cl03 Cs02 91.849(12) . . ? In01 Cl03 Cs02 91.849(12) . 169_556 ? In01 Cl03 Cs02 91.849(12) . 25 ? In01 Cl03 Cs02 91.849(12) . 145_565 ? In01 Cl03 Na1 180.0 . . ? Cs02 Cl03 Cs02 89.940(1) . 169_556 ? Cs02 Cl03 Cs02 176.30(2) 145_565 169_556 ? Cs02 Cl03 Cs02 89.940(1) . 145_565 ? Cs02 Cl03 Cs02 176.30(2) . 25 ? Cs02 Cl03 Cs02 89.940(1) 25 145_565 ? Cs02 Cl03 Cs02 89.940(1) 25 169_556 ? Na1 Cl03 Cs02 88.151(12) . 169_556 ? Na1 Cl03 Cs02 88.151(12) . . ? Na1 Cl03 Cs02 88.151(12) . 25 ? Na1 Cl03 Cs02 88.151(12) . 145_565 ? Cs02 Na1 Cs02 109.5 169_556 97_566 ? Cs02 Na1 Cs02 70.529(1) 121 73_455 ? Cs02 Na1 Cs02 70.529(1) 121 . ? Cs02 Na1 Cs02 180.0 25 121 ? Cs02 Na1 Cs02 70.5 25 169_556 ? Cs02 Na1 Cs02 109.5 . 73_455 ? Cs02 Na1 Cs02 109.471(1) 121 97_566 ? Cs02 Na1 Cs02 109.5 121 169_556 ? Cs02 Na1 Cs02 70.5 25 97_566 ? Cs02 Na1 Cs02 109.471(1) 25 73_455 ? Cs02 Na1 Cs02 70.5 . 169_556 ? Cs02 Na1 Cs02 180.0 . 97_566 ? Cs02 Na1 Cs02 70.5 97_566 73_455 ? Cs02 Na1 Cs02 109.5 25 . ? Cs02 Na1 Cs02 180.0 169_556 73_455 ? Cl03 Na1 Cs02 125.3 57_455 . ? Cl03 Na1 Cs02 54.7 173_556 169_556 ? Cl03 Na1 Cs02 125.3 57_455 73_455 ? Cl03 Na1 Cs02 54.7 57_455 169_556 ? Cl03 Na1 Cs02 125.3 97_566 25 ? Cl03 Na1 Cs02 125.3 97_566 169_556 ? Cl03 Na1 Cs02 125.3 . 73_455 ? Cl03 Na1 Cs02 125.3 153_565 97_566 ? Cl03 Na1 Cs02 54.7 97_566 97_566 ? Cl03 Na1 Cs02 54.7 153_565 121 ? Cl03 Na1 Cs02 125.3 57_455 121 ? Cl03 Na1 Cs02 54.7 57_455 25 ? Cl03 Na1 Cs02 54.7 57_455 97_566 ? Cl03 Na1 Cs02 125.3 153_565 169_556 ? Cl03 Na1 Cs02 54.7 97_566 121 ? Cl03 Na1 Cs02 54.7 173_556 . ? Cl03 Na1 Cs02 54.7 . . ? Cl03 Na1 Cs02 125.3 . 121 ? Cl03 Na1 Cs02 54.7 97_566 73_455 ? Cl03 Na1 Cs02 125.3 77_455 169_556 ? Cl03 Na1 Cs02 125.3 97_566 . ? Cl03 Na1 Cs02 125.3 77_455 121 ? Cl03 Na1 Cs02 54.7 77_455 73_455 ? Cl03 Na1 Cs02 125.3 . 97_566 ? Cl03 Na1 Cs02 54.7 . 25 ? Cl03 Na1 Cs02 54.7 153_565 . ? Cl03 Na1 Cs02 125.3 153_565 25 ? Cl03 Na1 Cs02 54.7 77_455 97_566 ? Cl03 Na1 Cs02 125.3 77_455 . ? Cl03 Na1 Cs02 54.7 77_455 25 ? Cl03 Na1 Cs02 125.3 173_556 73_455 ? Cl03 Na1 Cs02 125.3 173_556 25 ? Cl03 Na1 Cs02 54.7 153_565 73_455 ? Cl03 Na1 Cs02 125.3 173_556 97_566 ? Cl03 Na1 Cs02 54.7 . 169_556 ? Cl03 Na1 Cs02 54.7 173_556 121 ? Cl03 Na1 Cl03 90.0 . 77_455 ? Cl03 Na1 Cl03 90.0 . 57_455 ? Cl03 Na1 Cl03 90.0 57_455 173_556 ? Cl03 Na1 Cl03 180.0 . 97_566 ? Cl03 Na1 Cl03 90.0 57_455 77_455 ? Cl03 Na1 Cl03 90.0 57_455 97_566 ? Cl03 Na1 Cl03 90.0 153_565 77_455 ? Cl03 Na1 Cl03 90.0 . 153_565 ? Cl03 Na1 Cl03 180.0 153_565 57_455 ? Cl03 Na1 Cl03 90.0 153_565 97_566 ? Cl03 Na1 Cl03 90.0 . 173_556 ? Cl03 Na1 Cl03 90.0 153_565 173_556 ? Cl03 Na1 Cl03 90.0 173_556 97_566 ? Cl03 Na1 Cl03 180.0 173_556 77_455 ? Cl03 Na1 Cl03 90.0 77_455 97_566 ? _shelx_res_file ; TITL 1_a.res in Fm-3m 1.res created by SHELXL-2018/3 at 18:27:04 on 04-Jul-2019 REM Old TITL 1 in Fm-3m REM SHELXT solution in Fm-3m: R1 0.154, Rweak 0.040, Alpha 0.100 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: Cl2 Cs CELL 0.71073 10.5141 10.5141 10.5141 90 90 90 ZERR 4 0.0001 0.0001 0.0001 0 0 0 LATT 4 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM +Y,-X,+Z SYMM -Y,+X,+Z SYMM +X,+Z,-Y SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +X,-Z,+Y SYMM +Z,+Y,-X SYMM +Z,-Y,+X SYMM -Z,+Y,+X SYMM -Z,-Y,-X SFAC Cl Cs In Na UNIT 24 8 4 4 L.S. 4 PLAN 20 SIZE 0.2 0.218 0.32 list 4 fmap 2 acta REM REM REM WGHT 0.031000 EXTI 0.134725 FVAR 3.97323 IN01 3 0.500000 0.500000 0.500000 10.02083 0.01148 0.01148 = 0.01148 0.00000 0.00000 0.00000 CS02 2 0.250000 0.250000 0.250000 10.04167 0.02109 0.02109 = 0.02109 0.00000 0.00000 0.00000 CL03 1 0.261411 0.500000 0.500000 10.12500 0.01225 0.02773 = 0.02773 0.00000 0.00000 0.00000 NA1 4 0.000000 0.500000 0.500000 10.02083 0.01343 0.01343 = 0.01343 0.00000 0.00000 0.00000 HKLF 4 REM 1_a.res in Fm-3m REM wR2 = 0.0442, GooF = S = 1.285, Restrained GooF = 1.285 for all data REM R1 = 0.0224 for 143 Fo > 4sig(Fo) and 0.0224 for all 143 data REM 8 parameters refined using 0 restraints END WGHT 0.0310 0.0000 REM Highest difference peak 0.401, deepest hole -1.843, 1-sigma level 0.240 Q1 1 0.2482 0.1719 0.1719 10.50000 0.05 0.40 Q2 1 0.2466 0.3018 0.1527 11.00000 0.05 0.38 Q3 1 0.4401 0.5599 0.5599 10.16667 0.05 0.37 Q4 1 0.0000 0.3801 0.5000 10.12500 0.05 0.37 Q5 1 0.2500 0.1331 0.2500 10.25000 0.05 0.36 Q6 1 0.2005 0.5000 0.3264 10.50000 0.05 0.34 Q7 1 0.5000 0.5495 0.5979 10.50000 0.05 0.33 Q8 1 0.3797 0.5000 0.5000 10.12500 0.05 0.33 Q9 1 0.2879 0.5000 0.6737 10.50000 0.05 0.33 Q10 1 0.5000 0.4194 0.5806 10.25000 0.05 0.29 Q11 1 0.2439 0.4278 0.5722 10.50000 0.05 0.29 Q12 1 0.2423 0.2797 0.0785 11.00000 0.05 0.27 Q13 1 0.3126 0.1874 0.1874 10.16667 0.05 0.26 Q14 1 0.0000 0.4226 0.5774 10.25000 0.05 0.25 Q15 1 0.1671 0.5000 0.4387 10.50000 0.05 0.25 Q16 1 0.1765 0.1765 0.2148 10.50000 0.05 0.24 Q17 1 0.2556 0.5912 0.5409 11.00000 0.05 0.21 Q18 1 0.2130 0.4050 0.5000 10.50000 0.05 0.21 Q19 1 0.1959 0.6959 0.4643 10.50000 0.05 0.19 Q20 1 0.3510 0.5580 0.5000 10.50000 0.05 0.18 ; _shelx_res_checksum 72906 _shelx_hkl_file ; -1 -1 1 98977.4 3071.35 9 1 1 1 125432. 3391.15 6 -1 1 -1 125333. 3377.88 3 -1 1 1 129213. 3228.68 3 -1 -1 1 118726. 3411.40 1 -1 1 1 132348. 3077.82 8 -1 1 1 131460. 3259.32 6 -1 -1 1 122197. 3371.36 4 -1 -1 1 127880. 3365.70 2 1 -1 -1 141372. 3281.57 6 -1 -1 -1 124044. 3191.15 5 -1 1 -1 121019. 3456.22 5 1 -1 -1 135956. 3102.46 8 -1 1 -1 138403. 3416.92 2 1 1 -1 133647. 3416.35 4 1 -1 1 124551. 3312.52 9 -1 1 -1 135082. 3184.60 6 -1 1 -1 140239. 3257.96 10 -1 -1 -1 121963. 3353.20 6 1 1 -1 116771. 3414.09 1 1 1 -1 121627. 3294.74 2 1 1 -1 108584. 3034.28 9 1 1 1 134836. 3222.01 5 1 -1 1 131841. 3368.56 3 1 -1 1 137317. 3276.37 10 -1 1 -1 131604. 3357.17 9 1 1 -1 143953. 3154.85 8 1 -1 -1 128253. 3309.19 9 -1 1 1 124402. 3125.19 10 1 -1 -1 126251. 3215.21 3 -1 -1 1 131353. 3136.34 8 1 -1 -1 152210. 3303.08 7 1 -1 1 136061. 3512.13 5 1 -1 -1 128789. 3118.94 10 -1 1 1 139549. 3257.37 7 0 -2 0 44553.7 1409.06 2 0 2 0 44140.0 1359.25 1 -2 0 0 45228.5 1235.93 1 0 2 0 45651.3 1394.82 3 0 2 0 44238.7 1382.49 2 0 0 2 45378.6 1481.35 10 0 0 -2 42332.7 1466.25 10 0 0 -2 38790.2 1307.19 6 0 -2 0 42745.1 1375.78 3 0 0 2 43273.8 1343.46 4 0 -2 0 44758.7 1501.18 8 0 0 -2 44067.8 1387.44 5 0 0 2 40917.1 1312.74 6 2 0 0 48386.8 1393.48 4 0 2 0 42591.3 1467.22 8 -2 0 0 46358.9 1352.71 4 2 0 0 46890.5 1382.47 5 2 0 0 44944.6 1196.33 1 2 0 0 45947.2 1700.12 9 -2 0 0 47700.9 1416.43 7 -2 0 0 38419.0 1611.81 9 -2 0 0 45578.6 1396.04 5 0 -2 0 42932.6 1330.56 1 0 0 -2 45123.5 1345.22 4 -2 0 0 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3 1 109921. 3073.11 7 -1 1 3 105947. 3355.03 10 3 -1 -1 119456. 3096.57 5 1 -1 3 119023. 3476.41 10 1 1 3 111182. 3410.47 10 -1 -3 1 119841. 3473.18 1 -3 -1 -1 126413. 3205.79 7 -1 -3 -1 125512. 3462.06 1 3 -1 1 114232. 3363.87 3 -1 -3 -1 108343. 3179.72 6 -1 3 1 112664. 3319.90 3 3 -1 -1 119882. 2862.02 10 1 -3 -1 109009. 3231.43 3 1 1 3 127519. 2871.42 3 -1 3 1 108794. 3356.73 8 -1 -3 -1 121461. 3059.83 3 -3 -1 1 137848. 3013.63 8 1 1 3 106950. 3117.78 5 1 1 -3 106975. 3643.40 2 3 1 1 128200. 3071.38 4 -1 -1 -3 110841. 3357.68 6 3 -1 -1 113545. 3662.02 9 -3 -1 1 117611. 3374.95 4 1 -1 -3 115874. 3350.82 6 1 -3 1 130770. 3255.33 9 -3 -1 -1 125345. 3254.07 3 1 3 1 102944. 3300.39 6 -1 3 -1 113489. 3454.04 2 3 -1 -1 121343. 3440.73 7 1 -3 -1 111847. 3184.71 2 1 -3 1 105336. 3481.60 3 -1 1 3 104588. 3151.57 4 1 -3 1 117133. 3228.37 1 -1 1 -3 113629. 3299.98 4 -3 -1 1 116763. 3151.46 2 3 1 -1 112227. 3341.37 1 3 1 -1 131014. 3313.07 5 -1 3 1 132708. 3148.72 6 3 -1 1 121104. 2773.96 10 1 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5 5 -13 86101.5 5150.34 2 5 -13 5 74774.1 4333.33 3 -5 5 13 89396.8 5112.85 10 13 5 5 76765.4 4304.87 5 5 5 13 88493.5 4910.77 10 13 5 -5 75361.7 3941.99 5 5 13 5 80848.5 4617.14 10 -5 5 -13 88750.3 4988.59 2 5 13 5 79663.6 4237.19 5 13 -5 -5 74998.0 4802.88 9 5 -13 -5 75453.9 4309.58 9 -5 -13 5 83121.1 4743.64 3 5 -5 -13 77932.8 4411.14 9 -5 -13 -5 80706.5 4627.16 1 -5 13 5 75270.1 4166.78 8 -5 -5 13 85044.7 4624.55 4 5 13 -5 81071.0 4341.92 8 -5 13 -5 93074.1 5489.29 8 -13 -5 5 82511.1 4618.10 4 -5 -5 13 81510.3 4434.66 3 -13 5 -5 85189.3 4734.79 8 -5 5 -13 81751.9 4736.55 8 -5 13 -5 84076.2 4607.17 2 13 5 -5 73247.3 3954.23 7 -13 5 5 93550.0 4989.32 4 5 -5 -13 76592.9 4255.19 7 7 1 -13 45462.6 3298.23 7 1 -7 -13 44536.6 3330.52 6 -13 7 1 49869.6 3559.13 4 -1 -7 -13 46651.9 3441.79 6 -13 7 -1 51313.9 3501.28 4 -7 1 -13 44394.1 3140.98 6 -7 -1 -13 50458.6 3450.71 6 -13 -1 -7 45116.5 3279.56 6 -13 1 -7 43694.5 3146.93 6 7 -13 -1 44772.4 3367.62 3 -13 -7 -1 48708.8 3992.67 6 -13 -7 1 52842.1 4120.10 6 7 -13 1 51065.0 3548.08 3 -7 -13 -1 51052.9 3700.29 1 1 7 -13 55412.3 3997.09 2 1 -13 -7 45583.7 3053.42 1 13 -1 7 50288.4 3673.98 5 -1 7 -13 51790.7 3810.43 2 -7 1 13 51404.2 3989.69 10 13 1 7 50319.5 3581.81 5 -1 -13 -7 46618.8 3207.93 1 7 -1 13 47242.0 3381.99 10 7 1 13 51999.9 3571.38 10 -1 7 13 50816.0 3728.93 10 1 7 13 48147.7 3564.53 10 -13 -7 1 53584.5 3932.05 1 -1 13 7 48526.2 3557.58 10 13 7 1 40822.3 3005.00 5 1 13 7 47606.4 3469.60 10 13 7 -1 39582.4 2899.21 5 1 -13 7 47083.2 3545.56 3 13 1 -7 46623.3 3514.15 9 13 -7 1 43005.3 3408.80 9 13 -1 -7 51718.0 3958.50 9 13 -7 -1 42537.1 3449.43 9 -1 -13 7 51441.5 3773.77 3 7 13 1 43660.1 3214.09 5 1 -7 13 43583.1 3097.97 3 7 13 -1 43499.2 3167.60 5 7 -13 -1 41606.3 3108.14 9 -1 -7 13 45587.1 3281.57 3 -7 -13 1 50698.7 3767.70 1 -7 13 1 49188.3 3632.25 8 1 13 -7 55008.3 3947.48 8 -7 13 -1 54818.8 4087.81 8 -7 1 -13 54022.0 3926.25 2 -13 -7 -1 51663.7 3830.61 1 -1 13 -7 53136.6 4077.56 8 -7 -1 13 50854.2 3612.05 4 -7 1 13 52517.5 3684.97 4 -1 7 -13 53875.7 3716.81 8 -13 -1 7 51461.9 3790.87 4 -13 1 7 53438.5 3814.82 4 13 -1 -7 39622.5 2921.09 7 13 1 -7 42592.7 2995.52 7 1 13 -7 57399.2 4014.50 2 -1 13 -7 50857.5 3741.03 2 7 -1 -13 46376.6 3404.17 7 -13 7 3 40497.6 3219.96 4 -13 7 -3 38252.1 2957.62 4 -7 -3 -13 35445.4 2970.98 6 7 -13 -3 34407.1 2822.58 3 -13 3 -7 34755.9 2681.04 6 -13 -7 -3 39860.3 3582.64 6 3 7 -13 41632.0 3556.66 2 7 -13 3 35976.4 2902.06 3 -13 -7 -3 40805.2 3282.75 1 -7 -13 3 39936.3 3303.97 1 -7 3 13 39056.9 3385.24 10 -3 7 -13 37924.7 3208.48 2 -3 7 13 41017.3 3358.05 10 7 3 13 40309.5 3172.81 10 -3 -13 -7 34275.4 2828.60 1 3 -13 7 38654.2 3091.48 3 3 13 7 37002.3 3024.84 10 13 7 -3 32459.6 2538.80 5 3 -7 13 31408.8 2559.35 3 13 -7 3 33809.1 2923.81 9 7 13 3 33510.7 2812.49 5 13 -3 -7 38746.9 3462.39 9 -3 -13 7 38720.9 3228.86 3 7 -13 -3 32287.9 2715.54 9 -7 3 -13 41890.7 3357.54 2 3 -13 -7 34190.9 2859.80 9 3 -7 -13 32732.5 2825.11 9 7 13 -3 34392.6 2651.70 8 -3 -7 13 35850.2 2861.95 3 -7 13 3 36271.2 2844.81 8 3 13 -7 40428.8 3198.49 8 -13 -7 3 36928.3 2841.82 4 -7 -3 13 39921.9 3205.90 4 -7 13 -3 48273.3 3936.54 8 -13 -3 7 43476.9 3443.31 4 -7 3 13 38279.4 3110.88 4 -3 7 -13 39187.1 3203.84 8 13 3 -7 26582.3 2357.21 7 7 -3 -13 37297.7 3032.69 7 -3 13 -7 39396.3 3178.85 2 13 -5 7 47203.1 3339.87 3 7 5 -13 48519.1 3588.23 2 -5 7 13 48741.3 3712.53 10 5 -7 13 39423.0 2822.93 3 13 7 -5 36471.3 2709.38 5 7 13 5 43696.6 3153.86 5 7 -5 -13 44562.9 3322.00 9 5 -7 -13 41528.7 3197.61 9 -7 -13 5 45543.0 3299.43 3 -13 -7 5 42094.1 3192.29 4 -13 7 -5 49710.7 3633.82 8 -13 5 -7 51204.4 3738.53 8 13 5 -7 37921.0 2802.84 7 7 -5 -13 42880.5 3184.09 7 -5 13 -7 46868.0 3381.78 2 1 -13 -9 57432.4 3559.36 1 -9 13 -1 66111.1 4575.22 8 -14 0 0 1770.14 641.400 4 0 0 -14 1000.55 511.305 6 0 0 14 1912.07 767.933 10 14 0 0 1424.05 551.523 5 0 -14 0 1551.53 588.245 1 0 14 0 1248.90 615.268 8 0 0 -14 1930.18 774.778 2 0 2 -14 182900. 7505.78 6 0 -14 -2 191637. 7374.24 1 0 -2 -14 196215. 7981.58 6 -2 0 -14 198189. 7832.87 6 0 -14 2 199085. 7584.97 1 -14 0 -2 213048. 8422.80 6 2 -14 0 184252. 7157.58 3 14 -2 0 195463. 7339.01 5 0 -2 14 213038. 8548.82 10 -2 0 14 202717. 8511.07 10 14 0 2 194939. 7486.50 5 2 0 14 199169. 8378.95 10 0 2 14 206965. 8453.48 10 14 0 -2 189632. 7081.91 5 14 2 0 188790. 7209.22 5 -2 -14 0 201139. 7821.45 1 0 -14 2 197580. 7534.56 3 14 -2 0 207270. 8398.38 9 0 2 -14 207912. 8530.75 2 2 0 -14 214574. 8523.95 2 0 -14 -2 194595. 7112.59 9 0 14 2 192543. 7776.44 8 2 14 0 197861. 7811.19 8 -2 14 0 208343. 8264.46 8 0 14 -2 220835. 8449.17 8 -2 0 -14 206197. 8601.58 2 -14 0 2 212939. 7946.54 4 -14 2 0 216532. 7890.57 4 2 -2 -14 84379.4 4780.91 6 -2 -14 -2 89023.8 4702.58 1 -2 2 -14 83518.4 4535.00 6 -2 -2 -14 82428.0 4774.84 6 -14 -2 -2 90746.9 5241.35 6 -14 2 -2 92440.7 5066.94 6 14 -2 2 87249.2 4597.50 5 -2 -2 14 95913.3 5436.77 10 2 -2 14 97070.5 5256.26 10 -2 2 14 93663.8 5348.98 10 2 -14 2 84087.0 4483.41 3 2 2 14 91301.4 5212.57 10 14 2 2 80959.4 4348.42 5 14 2 -2 79441.5 4146.44 5 -2 -14 2 86563.2 4547.83 3 -2 14 2 86710.9 4639.38 10 14 -2 -2 92430.7 5260.35 9 2 2 -14 91918.5 5241.46 2 2 14 2 76944.4 4163.41 5 -2 2 -14 93537.6 5308.59 2 2 -14 -2 77615.3 4101.97 9 2 14 2 86738.8 4734.71 8 -2 14 2 81774.4 4685.70 8 2 14 -2 90686.4 4857.05 8 -2 -2 14 83355.6 4190.98 3 -2 14 -2 94381.5 5278.36 8 2 -2 -14 90175.5 5057.06 2 -14 -2 2 94030.7 4828.55 4 -14 2 2 95918.5 4902.73 4 -14 2 -2 99254.3 4745.48 4 -2 -14 2 87517.7 4745.50 1 -14 0 4 3206.88 960.113 4 -14 4 0 1102.72 570.146 4 0 -4 -14 648.307 590.819 6 -4 0 -14 687.663 426.880 6 -14 0 -4 1061.65 480.176 6 -4 0 14 762.438 523.776 10 4 0 14 717.546 579.490 10 0 4 14 783.277 570.568 10 0 14 4 1717.93 682.218 10 -4 -14 0 851.775 562.679 1 14 -4 0 818.743 467.072 5 0 -14 -4 795.760 435.433 1 14 0 4 134.002 410.673 5 14 4 0 772.227 425.359 5 14 0 -4 1031.93 655.249 9 14 -4 0 2803.58 876.087 9 4 14 0 1316.78 538.370 5 4 -14 0 777.808 439.697 3 0 -14 4 1099.81 556.293 3 0 -4 14 366.750 344.341 3 0 14 4 1518.37 654.270 8 4 14 0 791.146 498.183 8 0 14 -4 1844.03 766.050 8 0 4 -14 1735.51 751.096 2 4 0 -14 915.187 549.660 2 -4 0 -14 448.945 445.121 2 2 -4 -14 177721. 6914.77 7 -14 4 -2 187704. 7342.84 4 4 -2 -14 192320. 7444.49 7 2 -4 -14 173563. 7465.39 6 -2 -4 -14 182480. 7717.24 6 -4 2 -14 173581. 6949.67 6 -4 -2 -14 180218. 7523.38 6 -4 -14 -2 177065. 7432.21 1 -14 -2 -4 183542. 7915.39 6 -14 2 -4 188918. 7639.79 6 -14 -4 -2 182176. 8152.54 6 -14 4 -2 190548. 7645.76 6 14 -4 2 165266. 6978.60 5 14 -2 4 171383. 7294.75 5 4 -14 2 167924. 6999.04 3 4 -2 14 186364. 7737.46 10 -4 2 14 188579. 8250.87 10 14 2 4 166929. 6957.48 5 -2 4 14 192362. 8068.22 10 4 2 14 183687. 7855.84 10 2 4 14 188312. 7917.65 10 2 4 -14 187678. 8122.59 2 2 -14 4 171949. 7196.61 3 14 4 2 158693. 6686.17 5 4 2 -14 188017. 8022.04 2 14 4 -2 159884. 6572.78 5 -2 14 4 183967. 7369.13 10 2 14 4 186850. 7623.91 10 -2 4 -14 185760. 7934.02 2 -2 -14 4 174268. 7447.01 3 14 -2 -4 184789. 8080.80 9 14 -4 -2 181825. 7875.28 9 4 14 2 157178. 6727.79 5 4 -14 -2 169655. 6799.93 9 2 -14 -4 165607. 6844.02 9 4 -2 -14 188813. 7753.13 2 -4 2 -14 196333. 8267.82 2 4 14 2 180141. 7430.96 8 -2 14 4 168922. 7194.54 8 -2 -4 14 168565. 6828.45 3 4 14 -2 181803. 7343.80 8 -4 14 2 174966. 7452.50 8 -4 -2 14 172579. 6868.62 4 2 14 -4 197860. 7881.11 8 -4 14 -2 197619. 8424.05 8 -2 14 -4 196643. 8342.52 8 -2 -14 -4 169969. 7133.38 1 -14 -4 2 186301. 7286.05 4 -14 -2 4 186892. 7613.07 4 -2 4 -14 179272. 7376.49 8 14 2 -4 159677. 6747.27 7 -14 2 4 196673. 7825.66 4 -4 -14 2 181854. 7599.64 1 -14 4 2 192464. 7567.79 4 14 4 -4 622.443 387.149 7 4 -4 -14 747.192 466.035 7 -4 -4 14 1209.03 603.426 4 -14 -4 4 999.652 638.174 4 -14 4 4 1098.39 579.617 4 -14 4 -4 479.302 435.735 6 -4 -14 4 969.944 598.372 1 4 -4 14 570.117 484.027 10 -4 4 14 309.842 350.776 10 4 4 14 404.334 416.300 10 4 14 4 140.182 384.623 10 14 -4 4 245.604 326.719 5 14 4 -4 263.489 357.354 5 4 14 4 296.992 364.081 5 14 -4 -4 662.507 561.575 9 4 -14 -4 116.865 238.670 9 -4 -14 -4 3.00684 306.252 1 4 -14 4 938.994 529.279 3 -4 -14 4 2491.98 793.392 3 -4 14 4 613.549 494.509 8 4 14 -4 445.449 388.883 8 4 4 -14 662.207 461.054 2 -4 -4 14 1613.60 654.788 3 -4 4 -14 783.986 535.780 8 -14 6 0 167936. 7027.66 4 -6 0 -14 152195. 6641.80 6 -14 0 -6 158628. 6927.30 6 6 -14 0 150534. 6691.83 3 6 0 14 165597. 7173.30 10 0 14 6 160988. 7042.18 10 0 -14 6 153716. 7038.05 3 0 -14 -6 149434. 6391.62 1 14 0 -6 165252. 7530.66 9 6 14 0 141701. 6416.29 5 0 -6 14 141277. 6251.39 3 6 14 0 155003. 6683.03 8 -6 14 0 164847. 7563.37 8 -6 0 14 158566. 6771.65 4 -14 6 -2 56419.1 3720.63 4 -6 2 -14 48980.6 3332.93 6 -14 2 -6 52918.8 3605.79 6 6 -14 -2 51403.5 3519.47 3 6 -14 2 53445.6 3618.53 3 -6 2 14 64867.5 4538.55 10 6 -2 14 60628.3 3958.27 10 6 2 14 58090.3 3994.35 10 14 6 -2 44860.9 3130.23 5 -2 14 6 54182.7 3757.05 10 2 -6 14 49738.6 3311.92 3 14 -2 -6 62629.1 4454.14 9 -2 -14 6 53916.6 3907.19 3 6 14 2 51351.5 3518.78 5 -2 -14 -6 52549.5 3554.82 1 6 -14 -2 47694.3 3272.23 9 2 -6 -14 48974.9 3512.47 9 -2 -6 14 53295.7 3507.78 3 6 14 -2 52346.6 3521.44 8 -6 14 2 56293.3 3896.65 8 -6 -2 14 58873.3 3822.10 4 -2 6 -14 58816.3 3947.36 8 14 2 -6 48729.0 3291.24 7 -2 14 -6 67897.6 4342.46 2 6 4 -14 137874. 6733.13 2 -6 4 14 148326. 7146.24 10 6 14 4 125885. 5913.62 5 4 -6 -14 125007. 6059.49 9 -4 14 6 124061. 5852.74 8 6 14 -4 133895. 5953.50 8 -14 -6 4 142087. 6288.21 4 -14 4 -6 144413. 6618.04 8 -4 14 -6 139758. 6479.64 2 14 4 -6 122459. 5587.67 7 -1 -15 1 5237.04 1137.16 1 -15 -1 1 6099.74 1180.53 4 -15 1 1 6007.82 1224.46 4 1 -1 -15 5528.88 1218.82 6 -1 1 -15 5922.63 1197.47 6 -1 -1 -15 6809.86 1363.79 6 -15 -1 -1 5020.12 1200.90 6 -1 -15 -1 6368.52 1228.24 1 15 -1 1 5176.10 1049.76 5 15 -1 -1 6084.34 1138.63 5 15 1 1 4656.80 1011.79 5 15 1 -1 5346.22 1071.93 5 -1 15 1 5148.52 1166.55 8 1 1 -15 7624.24 1489.85 2 1 -1 -15 6759.99 1390.55 2 -1 -1 -15 6548.71 1383.49 2 -15 -1 3 3786.87 986.413 4 -15 1 3 5044.97 1152.46 4 -15 3 1 4067.57 1005.15 4 -15 3 -1 3910.10 978.368 4 -3 1 -15 3447.62 951.871 6 -3 -1 -15 6485.44 1281.21 6 -15 1 -3 2202.12 794.268 6 -3 -15 -1 3988.19 996.880 1 -1 -15 3 3747.76 941.553 1 -1 15 3 2971.41 883.001 10 1 15 3 3538.92 966.376 10 15 -3 1 4118.58 945.067 5 15 -1 3 3227.86 879.246 5 15 3 -1 3300.32 836.620 5 3 15 1 4007.23 915.360 5 1 -15 -3 2964.23 801.365 9 3 -15 1 2513.70 710.159 3 1 -15 3 3509.18 925.304 3 -1 -15 3 2341.63 758.851 3 3 1 -15 3432.38 1005.67 2 3 -1 -15 3660.21 1035.44 2 -1 -15 -3 4126.16 977.972 1 1 -3 -15 3445.73 993.866 2 -3 -15 1 3711.32 964.181 1 3 -3 -15 2579.25 754.958 7 -15 -3 3 2001.42 743.666 4 -15 3 -3 2425.67 795.962 6 15 3 -3 2156.08 672.481 5 3 -15 -3 1472.17 588.597 9 3 -15 3 2235.59 763.568 3 -3 3 -15 2581.61 812.010 8 3 -3 -15 1974.37 794.373 2 -3 -15 3 2320.38 831.639 1 5 1 -15 10245.0 1692.63 2 -1 15 5 8216.50 1451.05 10 -1 -5 15 7884.72 1323.29 3 0 0 0 0.00 0.00 0 TITL 1 in Fm-3m REM Fm-3m (#225 in standard setting) CELL 0.71073 10.514005 10.514005 10.514005 90.0000 90.0000 90.0000 ZERR 6.00 0.000104 0.000104 0.000104 0.0000 0.0000 0.0000 LATT 4 SYMM -x,-y, z SYMM -x, y,-z SYMM x,-y,-z SYMM z, x, y SYMM z,-x,-y SYMM -z,-x, y SYMM -z, x,-y SYMM y, z, x SYMM -y, z,-x SYMM y,-z,-x SYMM -y,-z, x SYMM y, x,-z SYMM -y,-x,-z SYMM y,-x, z SYMM -y, x, z SYMM x, z,-y SYMM -x, z, y SYMM -x,-z,-y SYMM x,-z, y SYMM z, y,-x SYMM z,-y, x SYMM -z, y, x SYMM -z,-y,-x SFAC Na Cl In Cs UNIT 6.00 36.00 6.00 12.00 TREF HKLF 4 END ; _shelx_hkl_checksum 35514 _olex2_exptl_crystal_mounting_method tip-mounted _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.533 _oxdiff_exptl_absorpt_empirical_full_min 0.723