data_rbcu4tes2_2 _audit_creation_date 2019-06-09 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2014/7' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _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. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '2(Cu2.12 Rb0.5 S Te0.5)' _chemical_formula_sum 'Cu4.23 Rb S2 Te' _chemical_formula_weight 545.96 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rb' 'Rb' -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Te' 'Te' -0.5308 1.6751 '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 'tetragonal' _space_group_IT_number 123 _space_group_name_H-M_alt 'P 4/m m m' _space_group_name_Hall '-P 4 2' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z' 'x, -y, -z' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' _cell_length_a 3.9063(2) _cell_length_b 3.9063(2) _cell_length_c 10.4360(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 159.24(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 2155 _cell_measurement_temperature 299(2) _cell_measurement_theta_max 40.042 _cell_measurement_theta_min 3.905 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 26.522 _exptl_absorpt_correction_T_max 0.7481 _exptl_absorpt_correction_T_min 0.4620 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0951 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.6176. The \l/2 correction factor is Not present.' _exptl_absorpt_special_details ? _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 5.693 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 244 _exptl_crystal_size_max 0.049 _exptl_crystal_size_mid 0.014 _exptl_crystal_size_min 0.010 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_av_unetI/netI 0.0179 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 4060 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 41.163 _diffrn_reflns_theta_min 1.951 _diffrn_ambient_temperature 299.19 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_device_type 'Bruker Kappa APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator Triumph _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'sealed tube' _diffrn_standards_number . _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 333 _reflns_number_total 365 _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 'SAINT V8.34A (Bruker, 2017)' _computing_data_collection 'APEX2 V2017.3 (Bruker, 2017)' _computing_data_reduction 'Bruker SAINT' _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 ? _refine_diff_density_max 0.795 _refine_diff_density_min -0.894 _refine_diff_density_rms 0.153 _refine_ls_extinction_coef 0.0071(13) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 16 _refine_ls_number_reflns 365 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0211 _refine_ls_R_factor_gt 0.0173 _refine_ls_restrained_S_all 1.133 _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^)+0.2668P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0336 _refine_ls_wR_factor_ref 0.0343 _refine_special_details ? _olex2_refinement_description ; ; _atom_sites_solution_hydrogens . _atom_sites_solution_primary ? _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 Cu1 Cu 1.0000 0.0000 1.0000 0.0214(9) Uani 0.232(4) 16 d S T P . . Cu2 Cu 0.5000 0.0000 0.81298(4) 0.02041(9) Uani 1 4 d S T P . . Rb1 Rb -0.5000 -0.5000 0.5000 0.01818(11) Uani 1 16 d S T P . . S1 S 0.0000 0.0000 0.69558(8) 0.01227(15) Uani 1 8 d S T P . . Te1 Te 1.5000 0.5000 1.0000 0.01450(8) Uani 1 16 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 Cu1 0.0224(11) 0.0224(11) 0.0193(15) 0.000 0.000 0.000 Cu2 0.01292(14) 0.02400(17) 0.02430(18) 0.000 0.000 0.000 Rb1 0.01865(15) 0.01865(15) 0.0172(2) 0.000 0.000 0.000 S1 0.0118(2) 0.0118(2) 0.0132(3) 0.000 0.000 0.000 Te1 0.01673(10) 0.01673(10) 0.01003(13) 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 Cu1 Cu2 2.7612(3) 11_667 ? Cu1 Cu2 2.7612(3) 3_655 ? Cu1 Cu2 2.7612(3) 1_655 ? Cu1 Cu2 2.7612(3) 9_657 ? Cu1 Cu2 2.7612(3) 11_657 ? Cu1 Cu2 2.7612(3) . ? Cu1 Cu2 2.7612(3) 3_645 ? Cu1 Cu2 2.7612(3) 9_757 ? Cu1 Te1 2.76217(14) 1_445 ? Cu1 Te1 2.76217(14) . ? Cu1 Te1 2.76217(14) 1_455 ? Cu1 Te1 2.76217(14) 1_545 ? Cu2 Cu1 2.7612(3) 1_455 ? Cu2 Cu2 2.76217(14) 3_645 ? Cu2 Cu2 2.76217(14) 3_655 ? Cu2 Cu2 2.76217(14) 3 ? Cu2 Cu2 2.76217(14) 3_545 ? Cu2 Rb1 3.8057(4) 1_655 ? Cu2 Rb1 3.8057(4) 1_665 ? Cu2 S1 2.3056(5) . ? Cu2 S1 2.3056(5) 1_655 ? Cu2 Te1 2.7612(3) 1_455 ? Cu2 Te1 2.7612(3) 1_445 ? Rb1 Cu2 3.8057(4) 9_546 ? Rb1 Cu2 3.8057(4) 11_456 ? Rb1 Cu2 3.8057(4) 3_545 ? Rb1 Cu2 3.8057(4) 1_455 ? Rb1 S1 3.4344(5) 9_456 ? Rb1 S1 3.4344(5) 1_455 ? Rb1 S1 3.4344(5) 9_546 ? Rb1 S1 3.4344(5) 1_445 ? Rb1 S1 3.4344(5) 9_556 ? Rb1 S1 3.4344(5) 1_545 ? Rb1 S1 3.4344(5) 9_446 ? Rb1 S1 3.4344(5) . ? S1 Cu2 2.3056(5) 3 ? S1 Cu2 2.3056(5) 3_545 ? S1 Cu2 2.3056(5) 1_455 ? S1 Rb1 3.4344(5) 1_655 ? S1 Rb1 3.4344(5) 1_565 ? S1 Rb1 3.4344(5) 1_665 ? Te1 Cu1 2.76217(14) 1_665 ? Te1 Cu1 2.76217(13) 1_565 ? Te1 Cu1 2.76217(14) 1_655 ? Te1 Cu2 2.7612(3) 11_667 ? Te1 Cu2 2.7612(3) 9_767 ? Te1 Cu2 2.7612(3) 3_755 ? Te1 Cu2 2.7612(3) 11_767 ? Te1 Cu2 2.7612(3) 1_655 ? Te1 Cu2 2.7612(3) 3_655 ? Te1 Cu2 2.7612(3) 9_757 ? Te1 Cu2 2.7612(3) 1_665 ? 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 Cu2 Cu1 Cu2 180.0 11_667 3_645 ? Cu2 Cu1 Cu2 119.976(8) 9_757 3_655 ? Cu2 Cu1 Cu2 89.959(13) 9_657 . ? Cu2 Cu1 Cu2 90.041(13) 3_645 3_655 ? Cu2 Cu1 Cu2 119.976(8) 11_667 . ? Cu2 Cu1 Cu2 119.976(8) 11_657 . ? Cu2 Cu1 Cu2 89.959(13) 11_667 3_655 ? Cu2 Cu1 Cu2 60.024(8) 11_667 9_757 ? Cu2 Cu1 Cu2 119.976(7) 9_657 3_655 ? Cu2 Cu1 Cu2 60.024(8) 1_655 3_655 ? Cu2 Cu1 Cu2 180.0 9_757 . ? Cu2 Cu1 Cu2 119.976(8) 3_645 9_757 ? Cu2 Cu1 Cu2 119.976(7) 11_657 1_655 ? Cu2 Cu1 Cu2 180.0 9_657 1_655 ? Cu2 Cu1 Cu2 119.976(8) 3_645 9_657 ? Cu2 Cu1 Cu2 90.041(13) 11_667 11_657 ? Cu2 Cu1 Cu2 90.041(13) 9_757 9_657 ? Cu2 Cu1 Cu2 180.0 11_657 3_655 ? Cu2 Cu1 Cu2 60.024(8) 11_657 9_657 ? Cu2 Cu1 Cu2 89.959(13) 3_645 11_657 ? Cu2 Cu1 Cu2 119.976(8) 11_667 1_655 ? Cu2 Cu1 Cu2 60.024(8) 3_645 . ? Cu2 Cu1 Cu2 60.024(8) 3_645 1_655 ? Cu2 Cu1 Cu2 60.024(8) 9_757 11_657 ? Cu2 Cu1 Cu2 89.959(13) 9_757 1_655 ? Cu2 Cu1 Cu2 90.041(13) 1_655 . ? Cu2 Cu1 Cu2 60.024(8) 11_667 9_657 ? Cu2 Cu1 Cu2 60.024(8) 3_655 . ? Cu2 Cu1 Te1 120.012(4) 11_667 1_445 ? Cu2 Cu1 Te1 120.012(4) 3_645 . ? Cu2 Cu1 Te1 59.988(4) 1_655 . ? Cu2 Cu1 Te1 59.988(4) 11_667 . ? Cu2 Cu1 Te1 120.012(4) 11_657 . ? Cu2 Cu1 Te1 59.988(4) 3_645 1_545 ? Cu2 Cu1 Te1 59.988(4) . 1_445 ? Cu2 Cu1 Te1 120.012(4) . 1_545 ? Cu2 Cu1 Te1 59.988(4) 9_757 . ? Cu2 Cu1 Te1 120.012(4) 1_655 1_455 ? Cu2 Cu1 Te1 120.012(4) 9_657 . ? Cu2 Cu1 Te1 120.012(4) 9_757 1_445 ? Cu2 Cu1 Te1 59.988(4) 3_655 . ? Cu2 Cu1 Te1 120.012(4) . . ? Cu2 Cu1 Te1 120.012(4) 9_757 1_455 ? Cu2 Cu1 Te1 59.988(4) 11_657 1_445 ? Cu2 Cu1 Te1 59.988(4) 9_657 1_455 ? Cu2 Cu1 Te1 120.012(4) 11_657 1_455 ? Cu2 Cu1 Te1 59.988(4) 3_655 1_455 ? Cu2 Cu1 Te1 59.988(4) 9_657 1_445 ? Cu2 Cu1 Te1 120.012(4) 11_667 1_545 ? Cu2 Cu1 Te1 59.988(4) . 1_455 ? Cu2 Cu1 Te1 59.988(4) 9_757 1_545 ? Cu2 Cu1 Te1 120.012(4) 1_655 1_445 ? Cu2 Cu1 Te1 120.012(4) 9_657 1_545 ? Cu2 Cu1 Te1 59.988(4) 11_657 1_545 ? Cu2 Cu1 Te1 120.012(4) 3_655 1_545 ? Cu2 Cu1 Te1 120.012(4) 3_655 1_445 ? Cu2 Cu1 Te1 59.988(4) 3_645 1_445 ? Cu2 Cu1 Te1 59.988(4) 1_655 1_545 ? Cu2 Cu1 Te1 120.012(4) 3_645 1_455 ? Cu2 Cu1 Te1 59.988(4) 11_667 1_455 ? Te1 Cu1 Te1 180.0 1_445 . ? Te1 Cu1 Te1 180.0 1_455 1_545 ? Te1 Cu1 Te1 90.0 1_445 1_455 ? Te1 Cu1 Te1 90.0 . 1_545 ? Te1 Cu1 Te1 90.0 . 1_455 ? Te1 Cu1 Te1 90.0 1_445 1_545 ? Cu1 Cu2 Cu1 90.041(13) . 1_455 ? Cu1 Cu2 Cu2 120.012(4) . 3_545 ? Cu1 Cu2 Cu2 120.012(4) . 3 ? Cu1 Cu2 Cu2 120.012(4) 1_455 3_645 ? Cu1 Cu2 Cu2 59.988(4) . 3_645 ? Cu1 Cu2 Cu2 120.012(4) 1_455 3_655 ? Cu1 Cu2 Cu2 59.988(4) 1_455 3 ? Cu1 Cu2 Cu2 59.988(4) 1_455 3_545 ? Cu1 Cu2 Cu2 59.988(4) . 3_655 ? Cu1 Cu2 Rb1 127.349(5) 1_455 1_655 ? Cu1 Cu2 Rb1 127.349(5) . 1_665 ? Cu1 Cu2 Rb1 127.349(5) 1_455 1_665 ? Cu1 Cu2 Rb1 127.349(5) . 1_655 ? Cu1 Cu2 Te1 60.024(8) 1_455 1_445 ? Cu1 Cu2 Te1 60.024(8) . 1_445 ? Cu2 Cu2 Cu2 90.0 3_655 3 ? Cu2 Cu2 Cu2 180.0 3_645 3 ? Cu2 Cu2 Cu2 90.0 3_545 3 ? Cu2 Cu2 Cu2 90.0 3_545 3_645 ? Cu2 Cu2 Cu2 180.0 3_545 3_655 ? Cu2 Cu2 Cu2 90.0 3_655 3_645 ? Cu2 Cu2 Rb1 68.722(2) 3_545 1_655 ? Cu2 Cu2 Rb1 68.722(3) 3_655 1_665 ? Cu2 Cu2 Rb1 111.279(2) 3 1_655 ? Cu2 Cu2 Rb1 111.279(2) 3_545 1_665 ? Cu2 Cu2 Rb1 68.722(3) 3 1_665 ? Cu2 Cu2 Rb1 111.279(3) 3_645 1_665 ? Cu2 Cu2 Rb1 111.279(2) 3_655 1_655 ? Cu2 Cu2 Rb1 68.722(3) 3_645 1_655 ? Rb1 Cu2 Rb1 61.757(8) 1_655 1_665 ? S1 Cu2 Cu1 167.12(2) . . ? S1 Cu2 Cu1 77.080(19) . 1_455 ? S1 Cu2 Cu1 77.080(19) 1_655 . ? S1 Cu2 Cu1 167.12(2) 1_655 1_455 ? S1 Cu2 Cu2 126.799(10) . 3_645 ? S1 Cu2 Cu2 126.799(10) 1_655 3 ? S1 Cu2 Cu2 53.201(10) . 3_545 ? S1 Cu2 Cu2 53.201(10) . 3 ? S1 Cu2 Cu2 126.799(10) 1_655 3_545 ? S1 Cu2 Cu2 126.799(10) . 3_655 ? S1 Cu2 Cu2 53.201(10) 1_655 3_645 ? S1 Cu2 Cu2 53.201(10) 1_655 3_655 ? S1 Cu2 Rb1 62.866(17) 1_655 1_665 ? S1 Cu2 Rb1 62.866(17) . 1_665 ? S1 Cu2 Rb1 62.866(17) . 1_655 ? S1 Cu2 Rb1 62.866(17) 1_655 1_655 ? S1 Cu2 S1 115.80(4) . 1_655 ? S1 Cu2 Te1 112.063(13) 1_655 1_455 ? S1 Cu2 Te1 112.063(13) . 1_445 ? S1 Cu2 Te1 112.063(13) . 1_455 ? S1 Cu2 Te1 112.063(13) 1_655 1_445 ? Te1 Cu2 Cu1 60.024(7) 1_455 . ? Te1 Cu2 Cu1 60.024(8) 1_455 1_455 ? Te1 Cu2 Cu2 120.012(4) 1_445 3 ? Te1 Cu2 Cu2 120.012(4) 1_445 3_655 ? Te1 Cu2 Cu2 120.012(4) 1_455 3_645 ? Te1 Cu2 Cu2 59.988(4) 1_455 3 ? Te1 Cu2 Cu2 120.012(4) 1_455 3_545 ? Te1 Cu2 Cu2 59.988(4) 1_445 3_645 ? Te1 Cu2 Cu2 59.988(4) 1_445 3_545 ? Te1 Cu2 Cu2 59.988(4) 1_455 3_655 ? Te1 Cu2 Rb1 104.101(6) 1_445 1_655 ? Te1 Cu2 Rb1 104.101(6) 1_455 1_665 ? Te1 Cu2 Rb1 165.858(9) 1_445 1_665 ? Te1 Cu2 Rb1 165.858(9) 1_455 1_655 ? Te1 Cu2 Te1 90.041(13) 1_455 1_445 ? Cu2 Rb1 Cu2 42.557(5) 9_546 11_456 ? Cu2 Rb1 Cu2 42.557(5) 1_455 3_545 ? Cu2 Rb1 Cu2 137.443(5) 1_455 11_456 ? Cu2 Rb1 Cu2 180.0 3_545 11_456 ? Cu2 Rb1 Cu2 137.443(5) 3_545 9_546 ? Cu2 Rb1 Cu2 180.0 1_455 9_546 ? S1 Rb1 Cu2 36.687(10) 9_456 11_456 ? S1 Rb1 Cu2 77.398(12) 9_456 9_546 ? S1 Rb1 Cu2 77.398(12) 9_556 9_546 ? S1 Rb1 Cu2 143.313(10) 9_446 3_545 ? S1 Rb1 Cu2 143.313(10) 1_455 9_546 ? S1 Rb1 Cu2 36.687(9) . 1_455 ? S1 Rb1 Cu2 102.602(12) 1_445 11_456 ? S1 Rb1 Cu2 77.398(12) 1_445 1_455 ? S1 Rb1 Cu2 102.602(12) 9_456 1_455 ? S1 Rb1 Cu2 143.313(10) 9_456 3_545 ? S1 Rb1 Cu2 36.687(9) 9_446 9_546 ? S1 Rb1 Cu2 102.602(12) 1_445 9_546 ? S1 Rb1 Cu2 102.602(12) 9_556 3_545 ? S1 Rb1 Cu2 77.398(12) 9_556 11_456 ? S1 Rb1 Cu2 143.313(10) 9_546 1_455 ? S1 Rb1 Cu2 77.398(12) 9_546 11_456 ? S1 Rb1 Cu2 102.602(12) 1_545 9_546 ? S1 Rb1 Cu2 102.602(12) 9_546 3_545 ? S1 Rb1 Cu2 36.687(10) 1_455 1_455 ? S1 Rb1 Cu2 77.398(12) 1_455 3_545 ? S1 Rb1 Cu2 77.398(12) 1_445 3_545 ? S1 Rb1 Cu2 36.687(10) 1_545 3_545 ? S1 Rb1 Cu2 36.687(10) 9_546 9_546 ? S1 Rb1 Cu2 36.687(9) 9_446 11_456 ? S1 Rb1 Cu2 102.602(12) 9_556 1_455 ? S1 Rb1 Cu2 143.313(10) 9_446 1_455 ? S1 Rb1 Cu2 143.313(9) . 9_546 ? S1 Rb1 Cu2 143.313(10) 1_545 11_456 ? S1 Rb1 Cu2 102.602(12) 1_455 11_456 ? S1 Rb1 Cu2 143.313(9) . 11_456 ? S1 Rb1 Cu2 36.687(9) . 3_545 ? S1 Rb1 Cu2 77.398(12) 1_545 1_455 ? S1 Rb1 S1 110.681(12) 9_546 . ? S1 Rb1 S1 69.319(12) 9_446 9_456 ? S1 Rb1 S1 180.0 9_556 1_445 ? S1 Rb1 S1 107.08(2) 9_446 9_556 ? S1 Rb1 S1 107.08(2) . 1_445 ? S1 Rb1 S1 69.319(12) 9_446 9_546 ? S1 Rb1 S1 107.08(2) 1_455 1_545 ? S1 Rb1 S1 69.319(12) 1_455 . ? S1 Rb1 S1 72.92(2) 9_456 1_455 ? S1 Rb1 S1 180.00(2) 9_446 . ? S1 Rb1 S1 110.681(12) 9_446 1_545 ? S1 Rb1 S1 69.319(12) 1_545 . ? S1 Rb1 S1 110.681(12) 1_455 9_556 ? S1 Rb1 S1 72.92(2) 9_546 1_545 ? S1 Rb1 S1 107.08(2) 9_456 9_546 ? S1 Rb1 S1 72.92(2) 9_556 . ? S1 Rb1 S1 110.681(12) 1_545 9_556 ? S1 Rb1 S1 69.319(12) 9_546 9_556 ? S1 Rb1 S1 110.681(12) 9_456 . ? S1 Rb1 S1 72.92(2) 9_446 1_445 ? S1 Rb1 S1 69.319(12) 1_455 1_445 ? S1 Rb1 S1 180.00(2) 9_546 1_455 ? S1 Rb1 S1 69.319(12) 1_545 1_445 ? S1 Rb1 S1 110.681(12) 9_456 1_445 ? S1 Rb1 S1 110.681(12) 9_446 1_455 ? S1 Rb1 S1 180.0 9_456 1_545 ? S1 Rb1 S1 110.681(12) 9_546 1_445 ? S1 Rb1 S1 69.319(12) 9_456 9_556 ? Cu2 S1 Cu2 73.597(19) . 3 ? Cu2 S1 Cu2 73.597(19) 3_545 1_455 ? Cu2 S1 Cu2 115.80(4) 3 3_545 ? Cu2 S1 Cu2 73.597(19) 3 1_455 ? Cu2 S1 Cu2 73.597(19) . 3_545 ? Cu2 S1 Cu2 115.80(4) . 1_455 ? Cu2 S1 Rb1 142.897(6) 3_545 1_565 ? Cu2 S1 Rb1 80.448(10) 3_545 1_655 ? Cu2 S1 Rb1 142.897(6) 3_545 1_665 ? Cu2 S1 Rb1 142.897(6) 1_455 1_665 ? Cu2 S1 Rb1 80.447(10) . 1_665 ? Cu2 S1 Rb1 80.448(10) 3 1_665 ? Cu2 S1 Rb1 142.897(6) 3 1_655 ? Cu2 S1 Rb1 80.447(10) . 1_655 ? Cu2 S1 Rb1 142.897(6) 3 . ? Cu2 S1 Rb1 80.448(10) 3 1_565 ? Cu2 S1 Rb1 80.448(10) 3_545 . ? Cu2 S1 Rb1 142.897(6) 1_455 1_655 ? Cu2 S1 Rb1 142.897(6) . 1_565 ? Cu2 S1 Rb1 80.448(10) 1_455 1_565 ? Cu2 S1 Rb1 142.897(6) . . ? Cu2 S1 Rb1 80.448(10) 1_455 . ? Rb1 S1 Rb1 69.318(12) . 1_655 ? Rb1 S1 Rb1 107.08(2) . 1_665 ? Rb1 S1 Rb1 107.08(2) 1_565 1_655 ? Rb1 S1 Rb1 69.318(12) . 1_565 ? Rb1 S1 Rb1 69.319(12) 1_565 1_665 ? Rb1 S1 Rb1 69.319(12) 1_655 1_665 ? Cu1 Te1 Cu1 90.0 1_665 1_565 ? Cu1 Te1 Cu1 180.0 1_655 1_565 ? Cu1 Te1 Cu1 180.0 . 1_665 ? Cu1 Te1 Cu1 90.0 . 1_565 ? Cu1 Te1 Cu1 90.0 1_665 1_655 ? Cu1 Te1 Cu1 90.0 . 1_655 ? Cu2 Te1 Cu1 120.012(4) 11_767 . ? Cu2 Te1 Cu1 120.012(4) 9_767 1_655 ? Cu2 Te1 Cu1 59.988(4) 9_767 1_565 ? Cu2 Te1 Cu1 120.012(4) 3_655 1_655 ? Cu2 Te1 Cu1 120.012(4) 1_665 1_655 ? Cu2 Te1 Cu1 59.988(4) 3_655 1_565 ? Cu2 Te1 Cu1 59.988(4) 1_665 1_565 ? Cu2 Te1 Cu1 59.988(4) 3_655 . ? Cu2 Te1 Cu1 120.012(4) 11_667 1_655 ? Cu2 Te1 Cu1 59.988(4) 3_755 1_655 ? Cu2 Te1 Cu1 120.012(4) 11_767 1_565 ? Cu2 Te1 Cu1 120.012(4) 9_767 . ? Cu2 Te1 Cu1 59.988(4) 11_667 1_565 ? Cu2 Te1 Cu1 120.012(4) 3_755 1_565 ? Cu2 Te1 Cu1 59.988(4) 9_757 . ? Cu2 Te1 Cu1 59.988(4) 1_655 . ? Cu2 Te1 Cu1 120.012(4) 3_655 1_665 ? Cu2 Te1 Cu1 59.988(4) 1_655 1_655 ? Cu2 Te1 Cu1 59.988(4) 9_767 1_665 ? Cu2 Te1 Cu1 59.988(4) 11_667 . ? Cu2 Te1 Cu1 120.012(4) 1_655 1_665 ? Cu2 Te1 Cu1 59.988(4) 9_757 1_655 ? Cu2 Te1 Cu1 120.012(4) 11_667 1_665 ? Cu2 Te1 Cu1 120.012(4) 3_755 . ? Cu2 Te1 Cu1 59.988(4) 3_755 1_665 ? Cu2 Te1 Cu1 120.012(4) 1_655 1_565 ? Cu2 Te1 Cu1 59.988(4) 1_665 1_665 ? Cu2 Te1 Cu1 120.012(4) 1_665 . ? Cu2 Te1 Cu1 59.988(4) 11_767 1_655 ? Cu2 Te1 Cu1 120.012(4) 9_757 1_565 ? Cu2 Te1 Cu1 59.988(4) 11_767 1_665 ? Cu2 Te1 Cu1 120.012(4) 9_757 1_665 ? Cu2 Te1 Cu2 119.976(8) 11_767 1_665 ? Cu2 Te1 Cu2 89.959(13) 3_655 11_667 ? Cu2 Te1 Cu2 60.024(8) 3_655 1_655 ? Cu2 Te1 Cu2 119.976(8) 11_767 1_655 ? Cu2 Te1 Cu2 90.041(13) 3_655 3_755 ? Cu2 Te1 Cu2 60.024(8) 1_655 3_755 ? Cu2 Te1 Cu2 119.976(8) 3_655 9_767 ? Cu2 Te1 Cu2 60.024(8) 3_655 1_665 ? Cu2 Te1 Cu2 119.976(8) 1_655 11_667 ? Cu2 Te1 Cu2 89.959(13) 11_767 3_755 ? Cu2 Te1 Cu2 180.0 9_767 1_655 ? Cu2 Te1 Cu2 89.959(13) 9_767 1_665 ? Cu2 Te1 Cu2 180.0 1_665 9_757 ? Cu2 Te1 Cu2 90.041(13) 11_767 11_667 ? Cu2 Te1 Cu2 60.024(8) 11_767 9_757 ? Cu2 Te1 Cu2 180.0 11_767 3_655 ? Cu2 Te1 Cu2 119.976(8) 3_655 9_757 ? Cu2 Te1 Cu2 60.024(8) 9_767 11_667 ? Cu2 Te1 Cu2 90.041(13) 9_767 9_757 ? Cu2 Te1 Cu2 119.976(7) 11_667 1_665 ? Cu2 Te1 Cu2 89.959(13) 1_655 9_757 ? Cu2 Te1 Cu2 119.976(8) 9_767 3_755 ? Cu2 Te1 Cu2 60.024(8) 11_667 9_757 ? Cu2 Te1 Cu2 60.024(8) 3_755 1_665 ? Cu2 Te1 Cu2 119.976(7) 3_755 9_757 ? Cu2 Te1 Cu2 180.0 11_667 3_755 ? Cu2 Te1 Cu2 90.041(13) 1_655 1_665 ? Cu2 Te1 Cu2 60.024(8) 11_767 9_767 ? _shelx_res_file ; rbcu4tes2_2.res created by SHELXL-2014/7 TITL p4mmm_a.res in P4/mmm REM Old TITL p4mmm in P4/mmm REM SHELXT solution in P4/mmm REM R1 0.062, Rweak 0.004, Alpha 0.032, Orientation as input REM Formula found by SHELXT: S3 Cu4 Rb Te CELL 0.71073 3.9063 3.9063 10.436 90 90 90 ZERR 1 0.0002 0.0002 0.0009 0 0 0 LATT 1 SYMM -X,-Y,+Z SYMM -Y,+X,+Z SYMM +Y,-X,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Y,+X,-Z SYMM -Y,-X,-Z SFAC Cu Rb S Te UNIT 4.23 1 2 1 L.S. 4 PLAN 20 TEMP 26.04 list 4 fmap 2 acta REM REM REM WGHT 0.000000 0.266800 EXTI 0.007060 FVAR 0.62339 CU1 1 1.000000 0.000000 1.000000 0.01450 0.02239 0.02239 = 0.01930 0.00000 0.00000 0.00000 CU2 1 0.500000 0.000000 0.812979 10.25000 0.01292 0.02400 = 0.02430 0.00000 0.00000 0.00000 RB1 2 -0.500000 -0.500000 0.500000 10.06250 0.01865 0.01865 = 0.01724 0.00000 0.00000 0.00000 S1 3 0.000000 0.000000 0.695576 10.12500 0.01183 0.01183 = 0.01315 0.00000 0.00000 0.00000 TE1 4 1.500000 0.500000 1.000000 10.06250 0.01673 0.01673 = 0.01003 0.00000 0.00000 0.00000 HKLF 4 REM p4mmm_a.res in P4/mmm REM R1 = 0.0173 for 333 Fo > 4sig(Fo) and 0.0211 for all 365 data REM 16 parameters refined using 0 restraints END WGHT 0.0000 0.2668 REM Highest difference peak 0.795, deepest hole -0.894, 1-sigma level 0.153 Q1 1 0.5000 -0.1187 0.7839 10.50000 0.05 0.80 Q2 1 1.5000 0.5000 1.1609 10.12500 0.05 0.74 Q3 1 1.5000 0.4278 1.0969 10.50000 0.05 0.63 Q4 1 1.5000 0.3002 1.0507 10.50000 0.05 0.62 Q5 1 1.5000 0.2075 1.0000 10.25000 0.05 0.57 Q6 1 0.5913 0.0000 0.8295 10.50000 0.05 0.56 Q7 1 0.5000 0.0000 0.7579 10.25000 0.05 0.56 Q8 1 1.5000 0.5000 1.0336 10.12500 0.05 0.56 Q9 1 0.0000 0.0000 0.6196 10.12500 0.05 0.56 Q10 1 0.0000 0.0000 0.7295 10.12500 0.05 0.55 Q11 1 1.3803 0.3803 1.0000 10.25000 0.05 0.52 Q12 1 0.5000 0.0000 0.8932 10.25000 0.05 0.51 Q13 1 0.0000 -0.1680 0.7569 10.50000 0.05 0.51 Q14 1 0.0000 -0.0858 0.6892 10.50000 0.05 0.50 Q15 1 0.5000 -0.1806 0.8728 10.50000 0.05 0.39 Q16 1 -0.5000 -0.6126 0.5000 10.25000 0.05 0.37 Q17 1 -1.0000 -0.6085 0.5000 10.25000 0.05 0.36 Q18 1 0.0000 -0.2566 0.7066 10.50000 0.05 0.32 Q19 1 -0.1672 -0.1672 0.6426 10.50000 0.05 0.32 Q20 1 0.5000 -0.1282 0.7139 10.50000 0.05 0.32 ; _shelx_res_checksum 58999 _shelx_hkl_file ; 1 1 0 6.40 0.80 -1 1 0 5.20 0.70 1 -1 0 6.20 0.70 -1 1 0 5.30 0.80 1 -2 0 381.76 14.60 2 1 0 373.36 14.80 -1 2 0 358.96 14.80 -1 2 0 384.76 14.60 1 -2 0 393.76 14.90 0 2 0 9769.52 338.37 0 2 0 9999.00 338.17 2 0 0 8829.22 337.37 0 -2 0 8619.74 338.77 2 0 0 9371.06 338.87 2 0 0 9096.19 337.77 -2 0 0 8791.92 338.07 0 2 0 8703.13 338.17 2 -1 0 367.46 14.90 1 2 0 410.26 15.00 -2 1 0 374.76 14.70 -2 1 0 383.56 14.90 1 2 0 381.86 14.70 2 -2 0 6027.90 212.58 2 2 0 5989.90 212.98 -2 2 0 5392.96 212.48 2 -2 0 5767.32 212.78 2 2 0 5179.88 212.18 -2 2 0 6195.08 212.78 2 -2 0 5726.23 212.88 3 2 0 207.68 9.20 -2 3 0 209.08 9.30 -2 3 0 199.88 8.80 2 -3 0 205.98 8.90 2 -3 0 207.68 9.10 2 -3 0 207.58 9.20 1 -3 0 11.00 1.80 3 1 0 9.50 1.80 -1 3 0 12.00 1.80 -1 3 0 11.50 1.90 -1 3 0 10.90 1.50 3 0 0 345.37 14.20 0 3 0 364.06 14.40 0 -3 0 387.36 14.50 3 0 0 340.27 13.80 0 3 0 358.86 14.10 3 0 0 363.66 14.30 -3 0 0 340.77 14.00 0 3 0 339.17 13.70 3 -1 0 9.20 1.30 1 3 0 10.30 1.80 -3 1 0 9.00 1.50 3 -1 0 8.20 1.50 1 3 0 9.40 1.50 -1 -3 0 8.00 1.50 -3 1 0 9.90 1.40 2 3 0 185.28 8.80 -2 -3 0 187.88 8.60 3 -2 0 193.68 8.50 2 3 0 192.68 8.30 -3 2 0 203.18 8.40 -3 2 0 206.18 8.70 3 -2 0 198.68 8.80 3 3 0 16.10 2.70 3 3 0 16.60 2.00 -3 3 0 20.40 2.70 3 -3 0 18.30 2.20 3 -3 0 22.90 3.00 3 -3 0 20.20 2.50 -3 3 0 21.20 2.50 -3 4 0 52.59 4.90 3 -4 0 48.00 4.30 -3 4 0 53.49 4.50 4 3 0 52.99 5.20 3 -4 0 47.90 4.60 -2 4 0 1898.01 70.99 -2 4 0 1933.51 70.19 2 -4 0 1863.51 70.89 2 -4 0 1812.72 70.49 4 2 0 1842.22 70.89 -4 -1 0 78.59 4.70 -1 4 0 74.79 5.00 -1 4 0 78.99 4.90 -1 4 0 67.59 4.10 4 1 0 75.99 4.90 4 1 0 69.69 3.80 1 -4 0 64.89 4.80 1 -4 0 73.29 4.30 4 0 0 2596.04 96.49 -4 0 0 2658.03 96.79 0 4 0 2637.44 97.09 0 4 0 2560.94 96.99 0 -4 0 2454.45 97.39 4 0 0 2578.84 97.09 4 0 0 2704.93 97.19 0 4 0 2540.95 97.19 4 -1 0 74.39 4.30 -4 1 0 67.39 4.00 -4 1 0 70.39 4.40 1 4 0 72.59 4.50 4 -1 0 71.89 4.90 1 4 0 68.79 4.50 -1 -4 0 71.29 4.80 -4 2 0 1894.81 67.09 4 -2 0 1817.62 67.29 -4 2 0 1719.03 66.59 -2 -4 0 1629.64 67.19 2 4 0 1767.02 67.29 2 4 0 1812.62 66.89 -4 3 0 47.30 4.10 3 4 0 50.49 3.90 -3 -4 0 44.30 4.50 4 -3 0 53.59 5.10 3 4 0 46.50 4.60 -4 3 0 44.90 4.50 -4 4 0 694.43 28.30 4 4 0 689.03 27.30 4 4 0 643.04 28.30 -4 4 0 725.23 27.60 -4 5 0 23.60 4.00 -4 5 0 30.70 4.70 5 4 0 21.60 4.80 -3 5 0 12.00 3.10 3 -5 0 14.80 3.50 -3 5 0 13.60 3.80 5 3 0 8.20 4.10 3 -5 0 13.40 2.90 2 -5 0 68.39 6.10 2 -5 0 73.89 5.50 -2 5 0 86.69 6.30 -2 5 0 73.29 5.30 5 2 0 62.29 6.20 1 -5 0 17.60 2.60 5 1 0 16.20 3.40 1 -5 0 13.00 3.00 -1 5 0 17.60 3.30 0 -5 0 112.49 7.10 5 0 0 99.49 6.80 0 5 0 119.09 6.60 0 5 0 108.39 6.70 0 5 0 116.59 6.90 5 0 0 103.09 5.90 -1 -5 0 14.90 3.10 1 5 0 12.30 2.80 5 -1 0 16.20 3.60 1 5 0 17.30 2.80 5 -1 0 13.20 2.70 -5 1 0 10.40 2.50 -5 2 0 70.99 5.30 2 5 0 66.99 5.20 5 -2 0 62.69 5.80 5 -2 0 66.39 5.90 -5 2 0 68.09 5.00 -2 -5 0 74.79 6.10 2 5 0 65.79 5.60 -5 3 0 12.80 3.10 -5 3 0 12.80 3.20 3 5 0 16.90 3.80 3 5 0 11.10 2.80 5 -3 0 9.40 3.70 -3 -5 0 11.80 3.30 5 -4 0 21.80 4.70 -5 4 0 20.30 4.20 -5 4 0 19.30 3.90 4 5 0 24.10 3.60 4 5 0 24.50 4.70 6 3 0 6.00 5.10 3 -6 0 1.60 3.60 6 2 0 415.36 19.60 -2 6 0 415.46 19.30 2 -6 0 420.36 18.60 2 -6 0 450.35 19.80 -1 6 0 6.60 2.90 1 -6 0 7.50 3.70 1 -6 0 5.30 2.50 -1 6 0 11.90 3.70 0 -6 0 558.44 22.80 6 0 0 554.14 22.60 0 6 0 540.75 23.10 0 -6 0 559.84 24.10 0 6 0 573.64 23.90 6 -1 0 8.00 3.40 1 6 0 10.80 3.10 -1 -6 0 5.00 3.50 1 6 0 9.80 3.50 2 6 0 410.96 19.00 6 -2 0 426.76 19.00 -2 -6 0 444.16 19.70 2 6 0 422.86 18.70 -3 -6 0 7.50 4.20 3 6 0 7.20 3.10 6 -3 0 3.90 4.40 1 -7 0 8.80 4.20 0 -7 0 27.10 5.50 7 0 0 26.70 4.10 7 -1 0 4.20 4.40 -1 -7 0 11.10 4.40 1 7 0 0.70 3.60 0 0 -1 1186.58 43.10 0 0 1 1151.08 43.10 0 1 -1 111.69 4.50 1 0 1 117.19 4.70 -1 1 -1 247.88 9.80 -1 1 -1 251.17 9.90 1 1 -1 263.77 9.90 1 -1 -1 261.27 9.80 1 1 1 248.78 9.90 1 -1 1 261.67 9.70 -1 1 1 247.78 9.80 1 -2 -1 50.69 2.60 -1 2 -1 48.80 2.70 2 1 -1 47.60 2.50 1 -2 -1 49.99 2.90 2 1 -1 56.69 2.80 -1 2 -1 51.79 2.90 -1 2 1 50.19 2.60 -1 2 1 51.79 2.90 2 1 1 52.69 2.80 1 -2 1 50.29 2.90 0 -2 -1 579.54 22.30 2 0 -1 552.84 22.00 0 2 -1 579.24 22.10 2 0 -1 597.94 22.00 0 2 -1 585.84 21.90 2 0 -1 580.44 21.90 0 2 -1 608.04 22.30 -2 0 -1 569.94 21.90 2 0 1 631.14 22.20 0 -2 1 567.84 22.20 2 0 1 570.54 22.30 2 0 1 575.94 21.80 0 2 1 575.74 22.10 0 2 1 583.54 21.80 0 2 1 556.44 22.20 2 -1 -1 52.29 2.90 1 2 -1 51.89 2.70 -2 1 -1 50.59 2.60 -1 -2 -1 54.19 2.90 1 2 -1 50.09 3.00 2 -1 -1 58.99 2.60 -2 1 -1 49.40 2.70 1 2 1 54.29 2.90 -2 1 1 47.30 2.80 -2 1 1 55.69 2.70 2 -1 1 51.99 2.80 1 2 1 53.69 2.60 2 2 -1 318.37 13.30 -2 2 -1 336.17 13.50 -2 2 -1 351.36 13.70 2 2 -1 331.77 13.80 2 -2 -1 363.16 13.80 2 -2 -1 330.27 13.50 2 -2 -1 328.57 13.70 2 -2 1 352.96 13.40 -2 2 1 370.86 13.80 2 -2 1 347.87 13.60 2 -2 1 368.66 13.90 2 2 1 337.27 13.80 -2 2 1 341.87 13.50 2 2 1 315.27 13.00 3 2 -1 36.00 2.60 2 -3 -1 35.90 3.10 3 2 -1 34.70 3.20 -2 3 -1 44.40 3.40 2 -3 -1 37.90 3.30 2 -3 -1 39.10 2.90 -2 3 -1 33.20 2.80 2 -3 1 33.30 2.90 2 -3 1 39.60 3.40 -2 3 1 33.50 2.70 3 2 1 37.90 3.20 -2 3 1 33.80 3.20 2 -3 1 32.40 2.70 -1 3 -1 74.19 4.20 3 1 -1 78.09 4.30 3 1 -1 79.69 3.80 1 -3 -1 73.29 4.40 1 -3 -1 79.49 4.00 -1 3 -1 83.59 4.00 -1 3 -1 74.79 4.40 -1 3 1 69.99 3.70 -1 3 1 69.59 4.10 -1 3 1 78.39 4.40 3 1 1 77.89 4.30 1 -3 1 73.39 4.40 0 3 -1 52.29 2.80 3 0 -1 54.89 3.10 3 0 -1 51.99 3.10 0 -3 -1 50.39 3.40 -3 0 -1 48.50 2.90 3 0 -1 51.29 3.00 3 0 -1 54.39 3.20 0 3 -1 52.29 3.30 0 3 -1 50.39 3.50 3 0 1 61.79 3.40 0 3 1 49.50 3.20 -3 0 1 51.89 2.60 3 0 1 48.60 2.80 0 -3 1 51.39 3.40 3 0 1 56.99 3.50 -3 0 1 53.39 3.30 0 3 1 49.20 3.40 0 3 1 60.59 2.70 0 3 1 52.69 3.20 1 3 -1 65.89 4.10 1 3 -1 76.39 4.00 -3 1 -1 78.99 3.70 -3 1 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-12 46.30 6.40 2 5 12 32.90 4.60 5 -2 12 52.39 6.70 0 0 -13 4.90 2.90 0 0 -13 2.70 2.50 0 0 13 6.40 3.10 1 0 -13 -0.10 2.80 0 -1 -13 2.60 2.60 0 1 -13 3.40 2.70 -1 0 -13 -0.30 2.40 0 -1 -13 -0.40 2.70 1 0 -13 1.20 2.60 1 0 13 3.90 2.90 0 1 13 0.50 2.80 1 1 -13 463.65 19.40 1 -1 -13 454.15 19.80 -1 1 -13 434.96 19.40 1 -1 -13 478.25 19.40 -1 -1 -13 447.56 19.20 1 -1 13 477.55 20.20 1 1 13 480.55 19.90 1 -2 -13 -4.00 3.10 -1 2 -13 -3.40 2.90 1 -2 -13 -3.00 2.50 2 1 -13 3.50 2.80 2 1 13 1.60 3.00 0 -2 -13 5.00 3.00 2 0 -13 4.70 3.30 0 2 -13 1.10 3.00 -2 0 -13 1.30 2.70 0 -2 -13 4.80 2.70 2 0 -13 -0.70 2.50 0 2 13 3.10 3.10 -2 0 13 5.20 3.10 2 0 13 2.80 3.00 2 -1 -13 0.80 3.10 -1 -2 -13 0.70 2.50 1 2 -13 -0.20 2.90 -2 1 -13 2.60 3.10 2 -1 -13 1.30 2.60 1 2 13 1.90 3.00 2 -1 13 2.80 3.70 2 -2 -13 -3.90 3.40 -2 2 -13 0.10 3.20 2 -2 -13 4.00 2.80 2 -2 13 11.30 4.20 2 2 13 4.00 2.80 2 -3 -13 5.20 4.20 2 -3 -13 4.70 3.10 -2 3 -13 -2.80 3.50 3 2 13 -1.40 2.70 1 -3 -13 275.87 13.70 1 -3 -13 245.98 12.40 -1 3 -13 244.18 12.60 3 1 13 256.17 12.20 0 -3 -13 -0.90 2.80 3 0 -13 -1.40 3.40 0 -3 -13 -0.10 3.50 0 3 -13 0.60 3.20 0 3 13 3.50 3.30 -3 0 13 -0.60 3.30 3 0 13 3.90 3.30 -1 -3 -13 259.77 12.10 3 -1 -13 259.47 13.40 1 3 -13 246.08 12.10 -3 1 -13 269.27 12.70 3 -1 -13 243.48 12.70 -3 1 13 235.58 12.70 1 3 13 267.07 12.70 3 -1 13 253.17 13.30 3 -2 -13 1.80 3.70 3 -2 -13 -5.20 3.10 -3 2 -13 -5.30 3.30 3 -2 13 -3.80 4.40 2 3 13 0.70 3.20 -3 2 13 -2.20 3.40 3 -3 -13 153.58 10.90 3 -3 -13 155.28 9.40 3 3 13 144.29 8.50 3 -3 13 171.18 11.80 3 -4 -13 5.20 4.60 4 3 -13 8.30 4.60 2 -4 -13 1.10 4.50 4 2 -13 0.10 4.50 4 2 13 5.80 2.70 1 -4 -13 3.10 3.20 1 -4 -13 -0.40 3.90 -1 4 -13 -1.20 3.70 4 1 13 -0.30 3.00 -4 -1 13 0.60 4.00 0 -4 -13 2.60 4.50 4 0 -13 3.70 4.10 0 4 -13 -2.00 3.50 0 -4 -13 3.30 2.90 -4 0 13 -2.10 3.60 4 0 13 2.50 3.60 0 4 13 0.00 3.50 4 -1 -13 1.60 3.90 -4 1 13 2.20 4.20 4 -1 13 -7.40 4.00 1 4 13 0.10 3.50 4 -2 -13 0.10 4.10 -4 2 13 -3.90 4.00 4 -2 13 9.60 5.00 2 4 13 -1.90 3.10 4 -3 -13 -2.10 4.50 4 -3 13 1.60 5.40 3 4 13 0.00 2.70 5 1 -13 101.99 9.90 1 -5 -13 104.49 9.20 0 -5 13 -2.40 5.80 5 0 13 8.00 3.50 0 5 13 -4.20 4.00 5 -1 -13 91.89 9.30 5 -1 13 94.09 8.50 1 5 13 85.89 7.90 0 0 -14 39.20 4.40 0 0 14 39.30 5.00 1 0 -14 200.48 10.60 0 -1 -14 195.08 10.00 0 1 -14 187.68 10.10 1 0 -14 191.68 9.90 -1 0 -14 183.08 9.90 0 1 14 213.08 10.80 1 0 14 183.08 10.60 -1 1 -14 443.66 20.40 1 -1 -14 495.05 21.00 1 -1 -14 476.25 20.40 1 1 -14 485.75 20.50 -1 -1 -14 512.65 20.40 1 -1 14 499.85 21.20 1 1 14 482.95 20.90 -1 2 -14 142.09 8.80 1 -2 -14 133.09 8.40 1 -2 -14 147.39 9.50 2 1 -14 156.68 8.60 2 1 14 135.79 8.90 2 0 -14 37.60 5.10 2 0 -14 28.40 4.20 0 -2 -14 35.70 4.30 -2 0 -14 32.10 4.30 0 2 -14 36.40 4.70 0 2 14 37.20 4.80 2 0 14 31.10 4.70 2 -1 -14 151.68 9.80 2 -1 -14 151.28 8.70 -1 -2 -14 138.69 8.40 1 2 -14 147.49 8.70 -2 1 -14 158.08 9.00 2 -1 14 141.29 9.80 1 2 14 139.69 9.10 -2 2 -14 26.80 4.50 2 -2 -14 14.30 3.70 2 -2 -14 29.40 5.10 2 2 14 28.30 4.30 2 -2 14 23.50 5.40 2 -3 -14 72.19 7.60 2 -3 -14 83.39 7.20 -2 3 -14 71.99 6.50 3 2 14 78.99 6.50 -1 3 -14 246.18 13.10 1 -3 -14 258.47 14.00 1 -3 -14 265.27 13.00 3 1 14 263.67 12.80 -3 -1 14 281.17 13.50 3 0 -14 116.39 9.00 0 3 -14 114.59 7.90 0 -3 -14 104.89 7.60 0 3 14 108.89 8.30 -3 0 14 104.09 8.10 3 0 14 104.69 8.10 -1 -3 -14 256.47 12.60 3 -1 -14 254.47 14.00 -3 1 -14 286.17 13.30 -3 1 14 260.37 15.40 1 3 14 257.57 13.20 3 -1 14 254.87 13.80 3 -2 -14 86.79 7.00 3 -2 -14 86.49 8.50 -3 2 -14 73.19 6.70 3 -2 14 76.29 7.80 2 3 14 100.29 7.20 3 -3 -14 170.88 11.70 3 -3 14 167.88 12.50 2 -4 -14 9.30 5.10 4 2 14 13.60 3.20 1 -4 -14 69.49 7.50 -4 -1 14 70.39 7.40 4 1 14 72.19 6.40 4 0 -14 21.00 5.30 -4 0 14 9.30 4.40 0 4 14 13.70 4.40 4 0 14 11.60 4.00 4 -1 -14 46.40 6.30 -4 1 14 60.49 6.80 1 4 14 62.09 6.10 4 -1 14 60.29 6.60 4 -2 -14 19.80 5.50 4 -2 14 11.50 5.40 2 4 14 6.40 3.70 0 0 -15 20.00 3.80 1 0 -15 47.70 4.80 0 -1 -15 47.20 5.00 0 1 -15 53.49 5.20 1 0 -15 53.19 5.70 -1 0 -15 60.69 5.40 0 1 15 38.50 5.20 1 0 15 46.80 5.50 -1 -1 -15 6.20 3.30 1 -1 -15 0.40 3.60 -1 1 -15 7.90 3.70 1 -1 -15 2.10 2.80 1 1 -15 6.70 3.50 1 1 15 2.40 3.60 1 -1 15 2.60 3.80 1 -2 -15 41.80 4.90 -1 2 -15 31.50 4.70 2 1 -15 34.90 4.80 1 -2 -15 46.00 5.60 2 1 15 38.90 5.10 0 2 -15 13.30 4.00 0 -2 -15 17.20 3.80 2 0 -15 13.60 4.40 2 0 -15 10.90 3.70 -2 0 -15 1.60 3.60 2 0 15 12.80 4.40 0 2 15 9.40 3.90 1 2 -15 35.50 4.90 -1 -2 -15 32.10 4.30 -2 1 -15 35.90 4.90 2 -1 -15 46.40 5.80 2 -1 -15 28.10 4.30 2 -1 15 42.30 5.60 1 2 15 36.80 5.10 -2 2 -15 9.20 4.20 2 -2 -15 12.70 4.70 2 -2 -15 0.60 3.30 2 -2 15 15.90 5.20 2 2 15 9.80 3.90 2 -3 -15 28.90 6.00 3 2 15 23.90 4.30 1 -3 -15 -2.30 4.30 -3 -1 15 2.70 3.80 3 1 15 0.00 3.60 3 0 -15 42.10 6.00 0 -3 -15 39.70 4.80 0 3 -15 34.70 5.10 0 3 15 34.60 5.40 3 0 15 42.40 5.40 3 -1 -15 -3.90 4.00 -3 1 -15 -4.00 4.00 -1 -3 -15 1.60 3.30 3 -1 15 1.80 4.60 1 3 15 -1.10 3.90 3 -2 -15 25.10 5.60 2 3 15 21.20 4.30 3 -2 15 22.60 6.10 3 -3 -15 3.10 4.60 3 3 15 2.50 3.30 3 -3 15 2.90 5.90 2 -4 -15 14.10 6.40 1 -4 -15 25.50 5.60 4 1 15 19.50 4.00 4 0 -15 0.30 4.50 4 0 15 7.90 4.00 0 4 15 6.80 4.40 4 -1 -15 14.50 5.10 1 4 15 11.40 4.40 4 -1 15 15.40 5.10 4 -2 -15 3.10 6.10 0 0 -16 492.45 21.00 1 0 -16 70.69 6.80 1 0 -16 68.09 6.00 -1 0 -16 63.29 5.90 0 1 -16 60.99 5.70 0 -1 -16 54.69 5.60 1 0 16 81.99 7.50 0 1 16 55.89 6.40 -1 -1 -16 38.40 4.80 1 1 -16 33.80 4.60 1 -1 -16 34.20 4.60 1 -1 -16 37.60 5.40 -1 1 -16 24.70 4.40 1 1 16 41.20 5.60 1 -1 16 41.20 5.70 -2 -1 -16 45.20 6.30 -1 2 -16 44.30 5.40 1 -2 -16 41.70 5.30 1 -2 -16 56.89 6.30 2 1 16 45.60 5.70 0 2 -16 367.76 16.60 -2 0 -16 362.16 16.50 0 -2 -16 333.47 16.50 2 0 -16 380.26 17.80 2 0 -16 371.56 16.60 0 2 16 363.06 17.40 2 0 16 358.16 17.20 2 -1 -16 55.59 6.60 -2 1 -16 45.30 5.40 -1 -2 -16 44.20 5.10 2 -1 -16 40.00 5.10 1 2 -16 45.20 5.20 2 -1 16 53.59 6.30 1 2 16 47.50 5.90 2 -2 -16 277.77 15.20 2 -2 16 309.87 15.70 2 2 16 271.37 14.10 2 -3 -16 34.80 6.00 3 2 16 27.50 4.40 1 -3 -16 23.70 5.30 3 1 16 19.10 4.50 3 0 -16 46.00 6.60 3 0 16 43.90 5.80 0 3 16 37.40 5.60 3 -1 -16 18.50 5.30 3 -1 16 27.80 5.60 1 3 16 22.20 4.80 3 -2 -16 28.90 6.00 2 3 16 24.10 4.60 3 -2 16 37.40 6.60 0 0 -17 76.59 7.10 -1 0 -17 2.70 4.40 0 -1 -17 6.40 4.00 1 0 -17 0.30 5.50 1 0 17 4.50 4.50 1 -1 -17 5.50 4.70 1 1 17 12.90 4.50 1 -2 -17 5.40 6.90 2 1 17 5.90 4.60 2 0 -17 51.29 6.90 0 2 17 53.49 6.50 2 0 17 61.19 6.70 2 -1 -17 1.10 4.80 2 -1 17 10.40 4.80 1 2 17 12.00 4.60 2 -2 -17 52.69 6.80 2 2 17 35.10 5.20 3 1 17 5.20 6.60 0 3 17 11.90 5.00 3 0 17 8.80 4.50 3 -1 -17 -2.00 4.90 3 -1 17 7.20 6.00 1 3 17 5.50 5.00 1 0 18 125.39 9.80 1 1 18 93.09 8.90 2 1 18 74.49 8.20 2 0 18 17.90 5.30 2 -1 -18 87.59 8.30 2 -1 18 103.19 9.60 1 2 18 90.09 8.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 86665 _olex2_submission_special_instructions 'No special instructions were received'