data_dp064_2 _audit_creation_date 2020-08-27 _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_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 '0.25(Cl24 Rb4 Sb4)' _chemical_formula_sum 'Cl6 Rb Sb' _chemical_formula_weight 419.92 _chemical_melting_point ? _chemical_oxdiff_formula 'Rb Sb Cl6' 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' 'Rb' 'Rb' -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 '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 'monoclinic' _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.0736(4) _cell_length_b 6.3321(2) _cell_length_c 12.1366(3) _cell_angle_alpha 90 _cell_angle_beta 101.905(3) _cell_angle_gamma 90 _cell_volume 907.90(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5458 _cell_measurement_temperature 293 _cell_measurement_theta_max 41.9900 _cell_measurement_theta_min 1.7200 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 10.040 _exptl_absorpt_correction_T_max 0.983 _exptl_absorpt_correction_T_min 0.960 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier . _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 3.072 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 760 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 -1 -2 0.1110 -5 0 3 0.1210 -6 1 3 0.1360 -2 -1 4 0.0700 3 2 -4 0.0330 -2 1 3 0.0920 3 3 5 0.1030 -6 -1 1 0.1330 0 -1 -3 0.0890 6 -1 -6 0.0600 4 1 1 0.0850 -1 0 0 0.1490 5 -3 -4 0.0890 6 1 5 0.1030 -2 1 -2 0.1510 -3 5 5 0.1060 3 2 -5 0.0210 -6 -5 4 0.0840 _exptl_crystal_preparation ? _exptl_crystal_recrystallization_method 'Crystallized solvothermally from HCl/HNO3 solution' _exptl_crystal_size_max 0.291 _exptl_crystal_size_mid 0.212 _exptl_crystal_size_min 0.103 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 -0.9881 -1.0012 -2.0095 0.0502 -0.0072 -0.1754 -4.9918 -0.0048 2.9914 0.3048 -0.0319 0.0783 -5.9995 0.9953 2.9971 0.3310 -0.1436 0.1328 -1.9881 -1.0037 3.9894 0.1880 0.1656 0.0972 2.9768 2.0055 -3.9801 -0.2667 -0.2248 -0.0169 -2.0068 0.9985 3.0042 0.1213 -0.0385 0.1843 2.9645 3.0039 5.0284 -0.1649 -0.0116 0.4786 -5.9799 -1.0060 0.9819 0.3550 -0.0390 -0.0971 0.0104 -1.0001 -3.0078 -0.0164 -0.0141 -0.2101 6.0005 -0.9945 -5.9974 -0.3736 0.0440 -0.2756 3.9829 1.0039 1.0147 -0.2217 0.0528 0.1664 -0.9982 -0.0008 -0.0018 0.0524 -0.0263 -0.0129 5.0207 -2.9978 -4.0140 -0.2403 0.2551 -0.3280 5.9781 1.0043 5.0187 -0.2697 0.2381 0.3825 -2.0053 0.9999 -1.9963 0.0501 -0.2044 -0.0535 -3.0436 5.0010 5.0327 0.0971 -0.3402 0.5361 2.9771 2.0057 -4.9802 -0.2809 -0.2580 -0.0645 -5.9428 -5.0107 3.9523 0.5027 0.4024 -0.2238 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_av_unetI/netI 0.0204 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 5049 _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 31.495 _diffrn_reflns_theta_min 3.431 _diffrn_ambient_temperature 293 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _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 12.38 132.88 0.50 70.00 -- 52.50 73.75-125.75 241 2 \w -41.81 151.69 0.50 70.00 -- -5.00 73.75 96.76 387 3 \f -24.95 342.78 0.50 69.82 79.26 -7.50 73.75 -- 735 4 \w -91.74 116.76 0.50 70.00 -- -52.50 73.75 104.26 417 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'Saxi-CrysAlisPro-abstract goniometer imported SAXI images' _diffrn_measurement_method '\w and \f scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0525219000 _diffrn_orient_matrix_UB_12 -0.0268344000 _diffrn_orient_matrix_UB_13 0.0142020000 _diffrn_orient_matrix_UB_21 0.0263347000 _diffrn_orient_matrix_UB_22 -0.0853767000 _diffrn_orient_matrix_UB_23 0.0331603000 _diffrn_orient_matrix_UB_31 0.0127600000 _diffrn_orient_matrix_UB_32 0.0670744000 _diffrn_orient_matrix_UB_33 0.0475901000 _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 1332 _reflns_number_total 1504 _reflns_odcompleteness_completeness 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _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 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 3.230 _refine_diff_density_min -1.062 _refine_diff_density_rms 0.202 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 39 _refine_ls_number_reflns 1504 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0397 _refine_ls_R_factor_gt 0.0347 _refine_ls_restrained_S_all 1.043 _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^)+(0.0647P)^2^+1.3476P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0907 _refine_ls_wR_factor_ref 0.0954 _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 Sb01 Sb 0.750000 0.750000 0.500000 0.02243(11) Uani 1 2 d S T P . . Rb02 Rb 0.500000 0.89029(10) 0.750000 0.04777(17) Uani 1 2 d S T P . . Cl03 Cl 0.71176(8) 0.58461(15) 0.66315(7) 0.0370(2) Uani 1 1 d . . . . . Cl04 Cl 0.84908(8) 0.44524(15) 0.46234(8) 0.0354(2) Uani 1 1 d . . . . . Cl05 Cl 0.57872(8) 0.61415(16) 0.39100(8) 0.0379(2) Uani 1 1 d . . . . . 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 Sb01 0.02303(17) 0.02348(17) 0.02112(16) -0.00070(8) 0.00535(11) -0.00134(9) Rb02 0.0483(3) 0.0489(3) 0.0475(3) 0.000 0.0133(3) 0.000 Cl03 0.0464(5) 0.0379(5) 0.0300(4) 0.0072(3) 0.0157(4) -0.0015(3) Cl04 0.0387(5) 0.0288(4) 0.0405(4) -0.0035(3) 0.0124(4) 0.0056(3) Cl05 0.0291(4) 0.0398(5) 0.0413(5) -0.0073(3) -0.0006(3) -0.0060(3) _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 Sb01 Cl03 2.3681(8) . ? Sb01 Cl03 2.3680(8) 7_666 ? Sb01 Cl04 2.3643(9) 7_666 ? Sb01 Cl04 2.3643(9) . ? Sb01 Cl05 2.3744(8) 7_666 ? Sb01 Cl05 2.3744(8) . ? Rb02 Cl03 3.6363(10) 3_455 ? Rb02 Cl03 3.5365(11) 2_656 ? Rb02 Cl03 3.5364(11) . ? Rb02 Cl03 3.6363(10) 4_656 ? Rb02 Cl04 3.6062(9) 3_455 ? Rb02 Cl04 3.6062(9) 4_656 ? Rb02 Cl04 3.6032(9) 7_666 ? Rb02 Cl04 3.6032(9) 8_466 ? Rb02 Cl05 3.6556(10) 6_566 ? Rb02 Cl05 3.6066(11) 6_576 ? Rb02 Cl05 3.6556(10) 5_666 ? Rb02 Cl05 3.6066(11) 5_676 ? 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 Cl03 Sb01 Cl03 180.00(5) 7_666 . ? Cl03 Sb01 Cl05 89.54(3) . 7_666 ? Cl03 Sb01 Cl05 89.54(3) 7_666 . ? Cl03 Sb01 Cl05 90.46(3) 7_666 7_666 ? Cl03 Sb01 Cl05 90.46(3) . . ? Cl04 Sb01 Cl03 90.32(3) . 7_666 ? Cl04 Sb01 Cl03 90.32(3) 7_666 . ? Cl04 Sb01 Cl03 89.68(3) 7_666 7_666 ? Cl04 Sb01 Cl03 89.68(3) . . ? Cl04 Sb01 Cl04 180.00(4) . 7_666 ? Cl04 Sb01 Cl05 89.21(3) . 7_666 ? Cl04 Sb01 Cl05 89.21(3) 7_666 . ? Cl04 Sb01 Cl05 90.79(3) . . ? Cl04 Sb01 Cl05 90.79(3) 7_666 7_666 ? Cl05 Sb01 Cl05 180.0 . 7_666 ? Cl03 Rb02 Cl03 64.157(14) . 4_656 ? Cl03 Rb02 Cl03 64.157(14) 2_656 3_455 ? Cl03 Rb02 Cl03 140.44(4) 4_656 3_455 ? Cl03 Rb02 Cl03 143.74(3) . 3_455 ? Cl03 Rb02 Cl03 143.74(3) 2_656 4_656 ? Cl03 Rb02 Cl03 113.63(3) . 2_656 ? Cl03 Rb02 Cl04 90.93(2) . 3_455 ? Cl03 Rb02 Cl04 95.13(2) 2_656 3_455 ? Cl03 Rb02 Cl04 151.01(2) 2_656 7_666 ? Cl03 Rb02 Cl04 56.06(2) . 7_666 ? Cl03 Rb02 Cl04 90.93(2) 2_656 4_656 ? Cl03 Rb02 Cl04 95.13(2) . 4_656 ? Cl03 Rb02 Cl04 151.01(2) . 8_466 ? Cl03 Rb02 Cl04 56.06(2) 2_656 8_466 ? Cl03 Rb02 Cl05 118.79(2) . 6_576 ? Cl03 Rb02 Cl05 91.09(2) 4_656 6_566 ? Cl03 Rb02 Cl05 118.79(2) 2_656 5_676 ? Cl03 Rb02 Cl05 91.09(2) 3_455 5_666 ? Cl03 Rb02 Cl05 61.08(2) 2_656 6_566 ? Cl03 Rb02 Cl05 61.78(2) 2_656 5_666 ? Cl03 Rb02 Cl05 118.08(2) 2_656 6_576 ? Cl03 Rb02 Cl05 124.91(2) 4_656 5_666 ? Cl03 Rb02 Cl05 118.08(2) . 5_676 ? Cl03 Rb02 Cl05 124.91(2) 3_455 6_566 ? Cl03 Rb02 Cl05 61.08(2) . 5_666 ? Cl03 Rb02 Cl05 61.78(2) . 6_566 ? Cl04 Rb02 Cl03 54.87(2) 4_656 4_656 ? Cl04 Rb02 Cl03 60.96(2) 7_666 4_656 ? Cl04 Rb02 Cl03 120.68(2) 3_455 4_656 ? Cl04 Rb02 Cl03 106.85(2) 8_466 4_656 ? Cl04 Rb02 Cl03 54.87(2) 3_455 3_455 ? Cl04 Rb02 Cl03 60.96(2) 8_466 3_455 ? Cl04 Rb02 Cl03 106.85(2) 7_666 3_455 ? Cl04 Rb02 Cl03 120.68(2) 4_656 3_455 ? Cl04 Rb02 Cl04 60.58(3) 7_666 3_455 ? Cl04 Rb02 Cl04 115.82(2) 7_666 4_656 ? Cl04 Rb02 Cl04 168.93(4) 4_656 3_455 ? Cl04 Rb02 Cl04 60.58(3) 8_466 4_656 ? Cl04 Rb02 Cl04 115.82(2) 8_466 3_455 ? Cl04 Rb02 Cl04 146.40(3) 8_466 7_666 ? Cl04 Rb02 Cl05 124.62(3) 3_455 6_566 ? Cl04 Rb02 Cl05 66.45(2) 3_455 5_666 ? Cl04 Rb02 Cl05 124.62(3) 4_656 5_666 ? Cl04 Rb02 Cl05 92.22(2) 8_466 6_566 ? Cl04 Rb02 Cl05 66.45(2) 4_656 6_566 ? Cl04 Rb02 Cl05 92.22(2) 7_666 5_666 ? Cl04 Rb02 Cl05 54.95(2) 3_455 5_676 ? Cl04 Rb02 Cl05 113.99(3) 3_455 6_576 ? Cl04 Rb02 Cl05 88.01(2) 8_466 5_676 ? Cl04 Rb02 Cl05 62.08(2) 7_666 5_676 ? Cl04 Rb02 Cl05 54.95(2) 4_656 6_576 ? Cl04 Rb02 Cl05 62.08(2) 8_466 6_576 ? Cl04 Rb02 Cl05 117.80(2) 8_466 5_666 ? Cl04 Rb02 Cl05 113.99(3) 4_656 5_676 ? Cl04 Rb02 Cl05 117.80(2) 7_666 6_566 ? Cl04 Rb02 Cl05 88.01(2) 7_666 6_576 ? Cl05 Rb02 Cl03 54.92(2) 5_676 3_455 ? Cl05 Rb02 Cl03 89.19(2) 6_576 3_455 ? Cl05 Rb02 Cl03 54.92(2) 6_576 4_656 ? Cl05 Rb02 Cl03 89.19(2) 5_676 4_656 ? Cl05 Rb02 Cl05 121.36(2) 5_676 5_666 ? Cl05 Rb02 Cl05 179.565(17) 5_676 6_566 ? Cl05 Rb02 Cl05 58.20(3) 5_666 6_566 ? Cl05 Rb02 Cl05 59.07(3) 6_576 5_676 ? Cl05 Rb02 Cl05 121.36(2) 6_576 6_566 ? Cl05 Rb02 Cl05 179.565(17) 6_576 5_666 ? Sb01 Cl03 Rb02 106.55(3) . . ? Sb01 Cl03 Rb02 92.98(3) . 3_545 ? Rb02 Cl03 Rb02 143.74(3) . 3_545 ? Sb01 Cl04 Rb02 104.66(3) . 7_666 ? Sb01 Cl04 Rb02 93.80(3) . 3_545 ? Rb02 Cl04 Rb02 119.42(3) 7_666 3_545 ? Sb01 Cl05 Rb02 133.62(4) . 5_666 ? Sb01 Cl05 Rb02 93.62(3) . 5_676 ? Rb02 Cl05 Rb02 121.36(2) 5_676 5_666 ? _shelx_res_file ; TITL dp064_2_a.res in C2/c dp064_2.res created by SHELXL-2018/3 at 11:09:49 on 27-Aug-2020 REM Old TITL DP064_2 in C2/c REM SHELXT solution in C2/c: R1 0.059, Rweak 0.003, Alpha 0.006 REM 1.422 for 88 systematic absences, Orientation as input REM Formula found by SHELXT: Cl6 Rb Sb CELL 0.71073 12.0736 6.3321 12.1366 90 101.905 90 ZERR 4 0.0004 0.0002 0.0003 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC Cl Rb Sb UNIT 24 4 4 L.S. 99 PLAN 20 TEMP 19.85 list 4 fmap 2 53 acta SHEL 999 0.68 REM REM REM WGHT 0.064700 1.347600 FVAR 0.26507 SB01 3 0.750000 0.750000 0.500000 10.50000 0.02303 0.02348 = 0.02112 -0.00070 0.00535 -0.00134 RB02 2 0.500000 0.890295 0.750000 10.50000 0.04832 0.04893 = 0.04753 0.00000 0.01328 0.00000 CL03 1 0.711762 0.584610 0.663150 11.00000 0.04637 0.03792 = 0.03004 0.00717 0.01566 -0.00150 CL04 1 0.849084 0.445237 0.462340 11.00000 0.03874 0.02884 = 0.04053 -0.00352 0.01245 0.00560 CL05 1 0.578724 0.614148 0.391005 11.00000 0.02915 0.03980 = 0.04130 -0.00732 -0.00058 -0.00600 HKLF 4 REM dp064_2_a.res in C2/c REM wR2 = 0.0954, GooF = S = 1.043, Restrained GooF = 1.043 for all data REM R1 = 0.0347 for 1332 Fo > 4sig(Fo) and 0.0397 for all 1504 data REM 39 parameters refined using 0 restraints END WGHT 0.0647 1.3483 REM Highest difference peak 3.230, deepest hole -1.062, 1-sigma level 0.202 Q1 1 0.8044 0.7539 0.5459 11.00000 0.05 3.23 Q2 1 0.5603 0.8820 0.7973 11.00000 0.05 1.49 Q3 1 0.7795 0.7521 0.4486 11.00000 0.05 1.30 Q4 1 0.5000 0.6125 0.7500 10.50000 0.05 0.99 Q5 1 0.6431 0.6191 0.4403 11.00000 0.05 0.95 Q6 1 0.6432 0.5934 0.6202 11.00000 0.05 0.80 Q7 1 0.9174 0.4575 0.5163 11.00000 0.05 0.79 Q8 1 0.7883 0.4397 0.4168 11.00000 0.05 0.71 Q9 1 0.7771 0.5827 0.7131 11.00000 0.05 0.69 Q10 1 0.5232 0.6378 0.3449 11.00000 0.05 0.57 Q11 1 0.6035 0.6406 0.3401 11.00000 0.05 0.54 Q12 1 0.5765 0.8799 0.3949 11.00000 0.05 0.50 Q13 1 0.5803 0.4588 0.6470 11.00000 0.05 0.45 Q14 1 0.4683 0.8789 0.8118 11.00000 0.05 0.45 Q15 1 0.8182 0.4652 0.5242 11.00000 0.05 0.43 Q16 1 0.5350 0.6186 0.4578 11.00000 0.05 0.42 Q17 1 0.7919 0.5822 0.3498 11.00000 0.05 0.40 Q18 1 0.5791 0.7483 0.4411 11.00000 0.05 0.38 Q19 1 0.8111 0.5565 0.6431 11.00000 0.05 0.37 Q20 1 0.6396 0.6636 0.6715 11.00000 0.05 0.37 ; _shelx_res_checksum 48372 _shelx_hkl_file ; 0 0 1 0.51 0.22 0 0 -1 0.15 0.14 0 0 2 1318.71 5.64 0 0 -2 1264.98 5.44 0 0 3 0.97 0.61 0 0 -3 1.56 0.52 0 0 -4 2210.18 10.19 0 0 4 2164.03 9.80 0 0 5 0.69 0.68 0 0 -5 0.02 0.58 0 0 6 636.17 6.83 0 0 -6 660.01 7.00 0 0 -7 0.48 0.84 0 0 7 -0.15 0.81 0 0 7 -0.05 0.89 0 0 8 1923.47 13.48 0 0 8 1893.76 9.89 0 0 8 1907.63 13.67 0 0 9 2.05 1.31 0 0 9 1.35 1.27 0 0 9 0.69 0.75 0 0 10 31.49 2.40 0 0 -10 26.36 0.73 0 0 10 28.95 1.62 0 0 10 27.79 2.13 0 0 -11 1.83 0.50 0 0 11 -0.58 1.52 0 0 12 580.25 9.73 0 0 -12 633.22 4.61 0 0 -13 0.96 0.70 0 0 13 -0.92 2.17 0 0 14 3.12 2.32 0 0 15 2.58 2.66 0 0 16 59.99 4.58 0 0 17 -4.72 3.29 0 0 18 110.32 6.49 0 0 19 -0.20 3.38 0 0 20 51.56 5.38 0 0 21 3.99 3.84 0 0 22 11.58 4.61 0 -2 0 1.48 0.31 0 -2 0 2.30 0.44 0 -2 0 0.77 0.42 0 -2 -1 539.07 3.73 0 2 -1 567.00 3.79 0 -2 1 538.62 3.62 0 2 -1 521.46 3.64 0 -2 1 555.04 4.43 0 -2 1 544.98 3.53 0 2 -1 535.74 3.03 0 2 1 511.76 4.06 0 2 2 1294.78 7.35 0 -2 2 1347.74 6.92 0 -2 2 1273.94 5.95 0 2 -2 1272.56 6.29 0 -2 -2 1351.43 6.82 0 -2 2 1269.35 6.33 0 2 -2 1310.29 5.82 0 -2 -3 288.50 3.60 0 -2 3 274.13 2.93 0 2 -3 298.12 3.31 0 2 -3 286.92 3.03 0 -2 3 292.71 3.19 0 -2 3 269.32 3.34 0 2 3 268.42 3.73 0 -2 -3 269.49 3.85 0 2 -3 275.23 3.29 0 -2 4 1117.15 6.00 0 -2 -4 1019.34 7.44 0 2 -4 1137.82 6.53 0 -2 4 1132.36 5.88 0 -2 -4 1068.48 8.48 0 -2 4 1040.65 7.34 0 2 -4 1136.45 6.29 0 2 -4 1075.64 7.19 0 -2 5 411.20 5.16 0 -2 -5 404.54 5.54 0 -2 5 452.78 3.66 0 2 -5 411.54 3.96 0 -2 -5 435.46 5.59 0 2 -5 405.12 4.96 0 2 -5 477.09 4.56 0 -2 5 413.13 3.48 0 2 6 746.82 7.61 0 -2 6 753.61 6.62 0 -2 -6 790.76 7.91 0 2 -6 776.46 5.74 0 -2 6 827.40 4.24 0 -2 6 817.79 4.27 0 -2 6 738.80 7.26 0 2 -6 786.33 5.74 0 2 -6 794.97 7.54 0 -2 -6 770.14 8.30 0 -2 6 772.00 7.76 0 -2 -7 2188.70 14.97 0 -2 7 2228.80 12.10 0 2 -7 2272.33 10.11 0 2 7 2207.59 13.73 0 2 -7 2283.86 13.61 0 2 -7 2310.19 10.40 0 -2 7 2377.54 14.64 0 -2 7 2219.54 13.62 0 -2 -7 2338.80 14.58 0 2 7 2337.62 14.62 0 -2 8 717.90 8.23 0 2 8 750.54 8.91 0 2 -8 748.56 6.18 0 -2 -8 773.78 8.98 0 -2 8 698.93 6.96 0 2 8 731.01 8.50 0 -2 8 747.88 8.73 0 2 -8 711.82 5.81 0 -2 9 7.53 1.14 0 2 -9 10.75 0.99 0 -2 9 9.36 1.55 0 2 9 10.80 1.72 0 -2 9 10.21 1.61 0 2 9 8.10 1.46 0 -2 -9 8.58 1.53 0 2 -10 859.62 7.01 0 -2 -10 943.84 11.24 0 2 10 967.18 11.25 0 -2 10 899.13 10.58 0 -2 10 990.03 11.52 0 -2 10 889.20 8.74 0 2 10 946.93 11.36 0 -2 11 15.54 2.22 0 -2 11 11.85 1.39 0 2 11 16.03 2.27 0 2 12 273.81 7.05 0 -2 12 276.74 6.94 0 -2 13 7.51 2.40 0 -2 13 5.91 1.51 0 -2 14 297.03 6.46 0 -2 14 321.98 8.20 0 -2 15 34.30 2.89 0 2 15 38.13 3.95 0 -2 15 32.84 3.70 0 -2 16 169.47 5.54 0 -2 16 185.29 7.21 0 2 16 179.18 7.19 0 -2 17 15.16 3.65 0 2 17 13.87 3.60 0 2 18 48.48 5.00 0 -2 18 36.84 4.57 0 -2 19 1.21 3.48 0 2 19 -2.71 3.44 0 2 20 18.76 4.71 0 -2 20 32.75 4.88 0 2 21 2.51 4.37 0 -2 21 4.15 4.35 0 2 22 27.98 5.48 0 -2 22 22.46 4.82 0 -4 0 24.93 1.41 0 -4 0 25.31 1.06 0 -4 0 22.49 2.00 0 -4 0 28.73 1.19 0 -4 1 37.64 1.35 0 -4 -1 33.04 2.34 0 4 1 35.97 1.64 0 -4 1 43.19 2.04 0 -4 1 41.97 1.49 0 -4 1 31.95 2.21 0 -4 -1 40.40 1.37 0 -4 -1 31.02 1.31 0 4 -1 36.44 1.48 0 -4 -1 36.59 1.04 0 -4 -2 2650.64 18.14 0 4 -2 2577.91 7.79 0 -4 2 2693.92 11.19 0 -4 2 2587.67 17.40 0 4 2 2394.62 12.78 0 4 -2 2737.67 11.83 0 -4 2 2528.37 10.80 0 -4 2 2757.36 14.28 0 -4 -2 2663.38 11.14 0 -4 3 174.54 3.15 0 4 -3 191.76 3.48 0 4 -3 182.65 3.12 0 -4 3 176.61 3.19 0 -4 3 169.03 4.43 0 -4 -3 179.97 4.93 0 4 3 169.87 3.63 0 -4 -3 180.00 3.17 0 4 -4 1041.28 8.42 0 -4 4 920.94 7.73 0 -4 -4 922.63 7.62 0 4 4 963.42 9.13 0 -4 4 901.77 10.04 0 -4 -4 1016.24 10.85 0 -4 4 899.42 7.07 0 -4 -4 867.11 8.86 0 4 -4 1001.22 8.11 0 -4 5 10.81 1.53 0 4 -5 13.61 1.34 0 -4 -5 11.79 1.35 0 -4 5 11.12 1.11 0 4 -5 14.29 1.24 0 -4 5 10.28 1.18 0 -4 -5 12.02 1.64 0 -4 -5 13.18 1.29 0 -4 -6 1193.01 10.03 0 4 -6 1263.19 9.79 0 -4 6 1245.13 10.70 0 4 6 1248.58 10.42 0 -4 6 1156.97 11.30 0 -4 6 1174.27 9.46 0 -4 7 519.95 6.84 0 4 -7 481.42 6.07 0 -4 7 543.32 5.93 0 -4 7 509.61 7.19 0 -4 -7 504.04 6.94 0 -4 7 542.76 5.81 0 -4 7 492.21 7.56 0 -4 8 49.89 2.57 0 -4 -8 50.41 2.59 0 -4 8 55.13 2.61 0 -4 8 50.65 2.60 0 4 8 61.81 2.96 0 4 -9 35.82 2.02 0 4 9 43.28 2.82 0 -4 9 41.12 2.59 0 -4 9 38.00 2.41 0 -4 9 43.98 2.73 0 -4 -9 34.95 2.28 0 -4 10 311.45 6.49 0 -4 10 318.26 6.54 0 -4 11 3.06 1.77 0 4 11 4.50 2.07 0 -4 11 0.43 1.69 0 -4 12 38.75 3.05 0 -4 12 38.78 3.20 0 4 12 41.47 3.37 0 4 13 0.99 2.51 0 -4 13 -1.97 2.23 0 -4 13 -2.29 2.19 0 -4 14 297.09 8.33 0 4 14 310.02 8.71 0 4 15 0.57 2.96 0 -4 15 3.42 2.76 0 -4 15 1.38 2.32 0 -4 16 50.58 4.51 0 4 16 43.00 4.46 0 -4 16 55.88 4.19 0 -4 17 18.20 3.22 0 -4 17 8.06 3.27 0 4 17 13.84 3.77 0 -4 18 17.53 4.03 0 4 18 21.37 4.31 0 4 19 2.58 3.71 0 -4 19 -0.40 3.58 0 -4 20 29.61 4.72 0 4 20 13.57 4.44 0 -4 21 2.88 3.98 0 4 21 1.99 4.27 0 -6 0 1842.89 17.80 0 -6 0 1656.06 10.24 0 -6 1 209.14 6.33 0 -6 -1 216.96 6.40 0 -6 -2 271.39 7.35 0 -6 2 267.60 7.15 0 -6 -3 29.97 3.22 0 -6 -3 26.17 1.13 0 -6 3 27.40 2.78 0 -6 -4 350.38 8.43 0 -6 4 304.30 7.45 0 -6 -5 112.78 5.15 0 -6 5 94.02 4.23 0 -6 -6 324.61 8.18 0 -6 6 282.51 7.27 0 -6 -7 23.30 3.19 0 -6 7 17.37 2.78 0 -6 -8 231.10 7.26 0 -6 8 201.08 6.39 0 -6 9 56.61 3.73 0 -6 -9 66.64 4.46 0 -6 10 42.62 3.58 0 -6 11 8.08 2.74 0 -6 12 148.79 5.90 0 -6 13 2.85 2.64 0 -6 14 15.05 3.17 0 -6 15 1.04 2.89 0 -6 16 14.41 3.17 0 -6 17 -3.20 3.42 0 -6 18 5.06 4.15 0 -8 0 142.42 6.70 0 -8 1 -1.43 2.89 0 -8 -1 3.37 3.28 0 -8 2 34.43 4.05 0 -8 -2 26.14 3.97 0 -8 3 3.61 3.02 0 -8 -3 1.45 3.02 0 -8 -4 82.70 5.31 0 -8 4 81.19 4.96 0 -8 5 31.88 3.71 0 -8 -5 31.35 4.11 0 -8 6 19.14 3.56 0 -8 -6 14.16 3.58 0 -8 7 14.58 3.50 0 -8 -7 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103.95 1.81 -1 -1 -2 99.77 1.65 -1 1 -2 108.71 1.49 -1 1 -2 99.69 1.74 -1 -1 -3 206.18 2.95 -1 1 -3 201.32 2.82 -1 1 -3 218.85 2.24 1 -1 3 218.57 1.83 -1 1 -3 213.50 1.96 1 -1 3 203.63 2.88 1 1 3 218.48 2.89 1 1 4 126.72 2.56 1 -1 4 112.74 2.43 -1 1 -4 133.75 1.70 -1 -1 -4 111.54 2.41 -1 1 -4 116.31 2.45 -1 1 -4 122.39 1.73 -1 1 -5 1998.58 10.89 1 -1 5 1999.14 11.12 1 1 5 2001.77 10.81 -1 1 -5 2015.40 7.17 -1 1 -5 2021.53 6.48 1 -1 6 401.58 5.26 -1 1 -6 442.43 3.29 1 -1 6 425.57 5.65 -1 -1 -6 423.16 5.83 -1 1 -6 406.33 5.38 1 -1 6 414.53 4.47 -1 1 -6 427.40 3.47 1 1 6 413.41 5.37 1 -1 7 998.80 9.24 1 1 7 1064.17 10.00 -1 1 -7 966.81 5.02 1 -1 7 949.37 7.11 -1 1 -7 981.12 9.04 -1 -1 -7 960.04 9.26 1 1 7 1015.87 9.49 -1 1 -7 1032.41 5.76 1 -1 7 967.77 9.04 1 1 8 86.54 3.01 1 -1 8 88.84 2.43 1 -1 8 80.63 2.97 -1 1 -8 93.59 1.83 -1 1 -8 91.88 1.91 1 1 8 90.31 3.21 1 -1 8 77.82 2.83 -1 1 -9 910.34 5.77 1 -1 9 878.79 9.85 1 -1 9 836.25 7.91 1 1 9 982.36 10.85 1 -1 9 945.40 10.71 1 1 9 907.70 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5.34 3.50 18 0 -8 94.05 6.02 18 0 -7 -3.48 3.31 18 0 -6 68.70 4.93 18 0 -5 7.62 3.32 18 0 -4 23.84 3.71 18 0 -3 0.40 3.13 18 0 -2 243.29 8.22 18 0 -1 -2.07 3.16 18 0 0 90.26 5.69 18 0 1 1.92 3.03 18 0 2 35.45 4.24 18 0 3 1.16 3.46 18 0 4 4.15 3.63 18 0 5 -4.27 3.61 18 0 6 19.65 4.54 18 0 7 2.43 3.57 18 -2 -16 34.03 5.77 18 -2 -15 7.01 4.64 18 -2 -14 19.92 4.88 18 -2 -13 2.69 4.14 18 -2 -12 41.55 5.47 18 -2 -11 -1.28 3.87 18 -2 -10 29.91 4.78 18 -2 -9 12.67 3.91 18 -2 -8 19.90 4.09 18 -2 -7 -1.52 3.37 18 -2 -6 35.46 4.37 18 -2 -5 -0.42 3.07 18 -2 -4 38.27 4.53 18 -2 -3 10.96 3.67 18 -2 -2 18.18 3.84 18 -2 -1 3.73 3.22 18 -2 0 39.59 4.66 18 -2 1 -1.03 3.42 18 -2 2 35.76 4.48 18 -2 3 6.54 3.51 18 -2 4 33.74 4.89 18 -2 5 11.64 4.08 18 -2 6 32.49 5.03 18 -2 7 4.55 4.05 18 -2 8 18.05 4.70 18 -2 9 -0.58 3.97 18 -4 -15 -0.79 4.51 18 -4 -14 5.69 4.65 18 -4 -13 0.60 4.34 18 -4 -12 10.27 4.48 18 -4 -11 3.24 4.24 18 -4 -10 9.44 4.36 18 -4 -9 11.32 4.36 18 -4 -8 31.29 4.79 18 -4 -7 3.86 3.73 18 -4 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-1.04 3.88 19 -1 5 25.88 4.98 19 -1 6 7.31 4.28 19 -1 7 44.59 5.63 19 -1 8 1.22 4.27 19 -3 -14 1.21 4.58 19 -3 -13 4.07 4.39 19 -3 -12 -7.40 4.44 19 -3 -11 25.61 5.02 19 -3 -10 1.07 3.93 19 -3 -9 15.27 4.68 19 -3 -8 1.22 3.68 19 -3 -7 60.55 5.53 19 -3 -6 1.42 3.56 19 -3 -5 47.47 5.21 19 -3 -4 5.03 3.72 19 -3 -3 49.33 5.50 19 -3 -2 1.96 3.44 19 -3 -1 16.51 4.14 19 -3 0 7.05 4.07 19 -3 1 71.90 6.02 19 -3 2 -1.49 3.68 19 -3 3 23.43 4.80 19 -3 4 8.08 4.28 19 -3 5 15.28 4.57 19 -3 6 -1.62 4.34 19 -5 -11 10.73 4.97 19 -5 -10 -2.55 4.23 19 -5 -9 12.38 4.43 19 -5 -8 1.18 3.77 19 -5 -7 21.14 4.86 19 -5 -6 -2.38 4.03 19 -5 -5 0.04 3.94 19 -5 -4 -2.31 4.21 19 -5 -3 5.65 4.21 19 -5 -2 1.67 4.03 19 -5 -1 13.53 4.34 19 -5 0 4.13 4.43 19 -5 1 17.82 4.50 19 -5 2 3.86 3.91 19 -5 3 10.87 4.49 20 -2 -14 13.61 5.15 20 -2 -13 -1.02 4.41 20 -2 -12 33.40 5.38 20 -2 -11 -3.47 4.23 20 -2 -10 37.57 5.42 20 -2 -9 5.97 4.16 20 -2 -8 27.26 4.57 20 -2 -7 4.93 3.88 20 -2 -6 17.44 4.41 20 -2 -5 3.92 3.81 20 -2 -4 20.68 4.66 20 -2 -3 2.66 3.86 20 -2 -2 14.79 4.35 20 -2 -1 1.20 3.63 20 -2 0 5.31 3.97 20 -2 1 2.70 3.82 20 -2 2 18.16 4.47 20 -2 3 9.53 4.64 20 -2 4 7.93 4.33 20 -2 5 2.91 4.33 20 -4 -11 3.31 4.34 20 -4 -10 15.63 4.66 20 -4 -9 2.44 3.98 20 -4 -8 11.51 4.46 20 -4 -7 -0.77 4.21 20 -4 -6 21.94 4.79 20 -4 -5 1.98 4.10 20 -4 -4 14.43 4.79 20 -4 -3 2.58 4.16 20 -4 -2 18.41 4.81 20 -4 -1 -3.69 4.22 20 -4 0 20.01 5.02 20 -4 1 -1.36 4.06 20 -4 2 18.91 4.63 20 -4 3 -3.00 4.68 21 -1 -12 0.26 4.63 21 -1 -11 22.22 5.06 21 -1 -10 2.61 4.12 21 -1 -9 18.23 4.65 21 -1 -8 10.07 4.45 21 -1 -7 37.33 5.25 21 -1 -6 2.58 4.20 21 -1 -5 21.45 5.12 21 -1 -4 -3.96 4.03 21 -1 -3 12.62 4.52 21 -1 -2 0.51 4.12 21 -1 -1 10.57 4.42 21 -1 0 9.06 4.39 21 -1 1 16.28 4.67 21 -1 2 3.98 4.54 21 -1 3 19.75 5.31 21 -3 -10 -4.97 4.13 21 -3 -9 15.14 4.73 21 -3 -8 4.68 4.31 21 -3 -7 -0.45 4.11 21 -3 -6 -0.37 4.13 21 -3 -5 25.49 5.28 21 -3 -4 -4.10 4.50 21 -3 -3 6.73 4.54 21 -3 -2 -1.82 4.08 21 -3 -1 26.22 5.15 21 -3 0 1.52 4.12 21 -3 1 16.95 4.66 21 -3 2 1.73 4.29 22 -2 -8 19.58 5.16 22 -2 -7 -5.36 4.63 22 -2 -6 16.91 5.18 22 -2 -5 -6.06 4.69 22 -2 -4 19.60 5.02 22 -2 -3 1.64 4.24 22 -2 -2 21.78 5.28 22 -2 -1 4.85 4.29 0 0 0 0.00 0.00 TITL DP064_2 in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 12.073601 6.332089 12.136594 90.0000 101.9052 90.0000 ZERR 4.00 0.000445 0.000210 0.000333 0.0000 0.0031 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC Cl Rb Sb UNIT 24.00 4.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 44795 _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 - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.990 _oxdiff_exptl_absorpt_empirical_full_min 0.583