data_dp085 _audit_creation_date 2020-08-31 _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(Cl20 O4 Rb8 Sb4)' _chemical_formula_sum 'Cl5 O Rb2 Sb' _chemical_formula_weight 485.94 _chemical_melting_point ? _chemical_oxdiff_formula Rb4InSbCl12 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' 'O' 'O' 0.0106 0.0060 '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 'orthorhombic' _space_group_IT_number 62 _space_group_name_H-M_alt 'P n m a' _space_group_name_Hall '-P 2ac 2n' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 14.0332(6) _cell_length_b 10.1091(4) _cell_length_c 7.2292(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1025.56(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 8737 _cell_measurement_temperature 300 _cell_measurement_theta_max 31.3950 _cell_measurement_theta_min 2.8710 _shelx_estimated_absorpt_T_max 0.690 _shelx_estimated_absorpt_T_min 0.157 _exptl_absorpt_coefficient_mu 13.356 _exptl_absorpt_correction_T_max 2.374 _exptl_absorpt_correction_T_min 0.727 _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 'clear yellowish white' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 3.147 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 872 _exptl_crystal_preparation 'Solvothermally crystallized from HCl' _exptl_crystal_recrystallization_method ? _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.03 _exptl_special_details 'The data collection nominally covered a full sphere of reciprocal space by a combination of 4 sets of \w scans each set at different \f and/or 2\q angles and each scan (10 s exposure) covering -0.300\% degrees in \w. The crystal to detector distance was 4.956 cm.' _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_unetI/netI 0.0190 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.942 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 11208 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.942 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.520 _diffrn_reflns_theta_min 2.903 _diffrn_ambient_temperature 300 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.942 _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 2.18 182.00 0.30 30.07 -- 28.00 73.93 -25.82 600 2 \w 2.18 182.00 0.30 30.07 -- 28.00 73.93 94.18 600 3 \w 2.18 182.00 0.30 30.06 -- 28.00 73.93-145.82 600 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'Saxi-CrysAlisPro-abstract goniometer imported SAXI images' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0275381000 _diffrn_orient_matrix_UB_12 0.0527614000 _diffrn_orient_matrix_UB_13 0.0362507000 _diffrn_orient_matrix_UB_21 -0.0289087000 _diffrn_orient_matrix_UB_22 -0.0008213000 _diffrn_orient_matrix_UB_23 -0.0804235000 _diffrn_orient_matrix_UB_31 -0.0309969000 _diffrn_orient_matrix_UB_32 -0.0462603000 _diffrn_orient_matrix_UB_33 0.0429140000 _diffrn_radiation_monochromator Parallel,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_current 35.0 _diffrn_source_power 1.575 _diffrn_source_type 'Enhance (Mo) X-ray Source' _diffrn_source_voltage 45.0 _diffrn_special_details ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1520 _reflns_number_total 1694 _reflns_odcompleteness_completeness 99.92 _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 'SMART v5.630 (Bruker, 2003)' _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 1.503 _refine_diff_density_min -0.908 _refine_diff_density_rms 0.221 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.171 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 1694 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0443 _refine_ls_R_factor_gt 0.0389 _refine_ls_restrained_S_all 1.171 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+3.5647P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0896 _refine_ls_wR_factor_ref 0.0930 _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 0.61461(3) 0.750000 0.69107(6) 0.02295(12) Uani 1 2 d S T P . . Rb02 Rb 0.64445(4) 0.50075(5) 0.15566(7) 0.03701(15) Uani 1 1 d . . . . . Cl03 Cl 0.75246(11) 0.750000 0.9041(2) 0.0285(3) Uani 1 2 d S T P . . Cl04 Cl 0.72270(13) 0.750000 0.4226(2) 0.0362(4) Uani 1 2 d S T P . . Cl05 Cl 0.60371(9) 0.50373(10) 0.67947(18) 0.0344(3) Uani 1 1 d . . . . . Cl06 Cl 0.50255(11) 0.750000 0.9570(2) 0.0338(3) Uani 1 2 d S T P . . O07 O 0.4905(4) 0.750000 0.4928(8) 0.0405(13) Uani 1 2 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 Sb01 0.0232(2) 0.02016(19) 0.0255(2) 0.000 -0.00194(15) 0.000 Rb02 0.0359(3) 0.0348(3) 0.0403(3) 0.00443(19) -0.00506(19) -0.00139(18) Cl03 0.0256(7) 0.0328(7) 0.0270(7) 0.000 -0.0065(5) 0.000 Cl04 0.0401(9) 0.0433(9) 0.0250(7) 0.000 0.0080(6) 0.000 Cl05 0.0398(6) 0.0185(5) 0.0450(7) -0.0034(4) -0.0094(5) -0.0002(4) Cl06 0.0293(7) 0.0338(8) 0.0384(8) 0.000 0.0101(7) 0.000 O07 0.036(3) 0.028(2) 0.057(3) 0.000 -0.026(3) 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 Sb01 Rb02 4.2336(6) 2_665 ? Sb01 Rb02 4.2195(6) 1_556 ? Sb01 Rb02 4.2195(6) 7_576 ? Sb01 Rb02 4.2336(6) 8_766 ? Sb01 Cl03 2.4727(15) . ? Sb01 Cl04 2.4632(17) . ? Sb01 Cl05 2.4956(11) . ? Sb01 Cl05 2.4956(11) 7_575 ? Sb01 Cl06 2.4836(16) . ? Sb01 O07 2.255(5) . ? Rb02 Cl03 3.4270(12) 2_664 ? Rb02 Cl03 3.4574(12) 1_554 ? Rb02 Cl04 3.3585(13) . ? Rb02 Cl04 3.5692(14) 2_664 ? Rb02 Cl05 3.8298(14) . ? Rb02 Cl05 3.5386(14) 2_664 ? Rb02 Cl05 3.4897(14) 1_554 ? Rb02 Cl05 3.6811(14) 5_666 ? Rb02 Cl06 3.3680(12) 5_666 ? Rb02 Cl06 3.5181(13) 1_554 ? 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 Rb02 Sb01 Rb02 73.558(15) 8_766 2_665 ? Rb02 Sb01 Rb02 73.334(16) 7_576 1_556 ? Rb02 Sb01 Rb02 67.129(9) 7_576 8_766 ? Rb02 Sb01 Rb02 67.129(9) 1_556 2_665 ? Rb02 Sb01 Rb02 109.052(12) 7_576 2_665 ? Rb02 Sb01 Rb02 109.052(12) 1_556 8_766 ? Cl03 Sb01 Rb02 55.01(3) . 1_556 ? Cl03 Sb01 Rb02 54.04(3) . 2_665 ? Cl03 Sb01 Rb02 55.01(3) . 7_576 ? Cl03 Sb01 Rb02 54.04(3) . 8_766 ? Cl03 Sb01 Cl05 93.95(3) . 7_575 ? Cl03 Sb01 Cl05 93.95(3) . . ? Cl03 Sb01 Cl06 90.76(6) . . ? Cl04 Sb01 Rb02 124.47(3) . 1_556 ? Cl04 Sb01 Rb02 57.35(3) . 8_766 ? Cl04 Sb01 Rb02 124.47(3) . 7_576 ? Cl04 Sb01 Rb02 57.35(3) . 2_665 ? Cl04 Sb01 Cl03 90.51(6) . . ? Cl04 Sb01 Cl05 90.65(3) . 7_575 ? Cl04 Sb01 Cl05 90.65(3) . . ? Cl04 Sb01 Cl06 178.73(6) . . ? Cl05 Sb01 Rb02 56.61(3) 7_575 8_766 ? Cl05 Sb01 Rb02 56.61(3) . 2_665 ? Cl05 Sb01 Rb02 128.94(3) 7_575 1_556 ? Cl05 Sb01 Rb02 130.10(3) 7_575 2_665 ? Cl05 Sb01 Rb02 130.10(3) . 8_766 ? Cl05 Sb01 Rb02 55.74(3) 7_575 7_576 ? Cl05 Sb01 Rb02 128.94(3) . 7_576 ? Cl05 Sb01 Rb02 55.74(3) . 1_556 ? Cl05 Sb01 Cl05 171.99(6) 7_575 . ? Cl06 Sb01 Rb02 123.54(3) . 2_665 ? Cl06 Sb01 Rb02 56.41(3) . 7_576 ? Cl06 Sb01 Rb02 123.54(3) . 8_766 ? Cl06 Sb01 Rb02 56.41(3) . 1_556 ? Cl06 Sb01 Cl05 89.27(3) . 7_575 ? Cl06 Sb01 Cl05 89.27(3) . . ? O07 Sb01 Rb02 125.63(10) . 7_576 ? O07 Sb01 Rb02 125.32(10) . 2_665 ? O07 Sb01 Rb02 125.32(11) . 8_766 ? O07 Sb01 Rb02 125.63(10) . 1_556 ? O07 Sb01 Cl03 179.06(16) . . ? O07 Sb01 Cl04 88.55(16) . . ? O07 Sb01 Cl05 86.06(3) . . ? O07 Sb01 Cl05 86.06(3) . 7_575 ? O07 Sb01 Cl06 90.18(16) . . ? Sb01 Rb02 Sb01 119.008(15) 1_554 2_664 ? Cl03 Rb02 Sb01 35.87(2) 1_554 1_554 ? Cl03 Rb02 Sb01 154.26(3) 2_664 1_554 ? Cl03 Rb02 Sb01 96.78(2) 1_554 2_664 ? Cl03 Rb02 Sb01 35.74(2) 2_664 2_664 ? Cl03 Rb02 Cl03 129.025(16) 2_664 1_554 ? Cl03 Rb02 Cl04 60.10(3) 2_664 2_664 ? Cl03 Rb02 Cl04 92.31(3) 1_554 2_664 ? Cl03 Rb02 Cl05 125.43(3) 1_554 . ? Cl03 Rb02 Cl05 63.04(3) 1_554 1_554 ? Cl03 Rb02 Cl05 62.83(3) 2_664 2_664 ? Cl03 Rb02 Cl05 66.24(3) 1_554 2_664 ? Cl03 Rb02 Cl05 63.30(3) 2_664 . ? Cl03 Rb02 Cl05 102.74(3) 2_664 5_666 ? Cl03 Rb02 Cl05 126.34(3) 2_664 1_554 ? Cl03 Rb02 Cl05 126.44(3) 1_554 5_666 ? Cl03 Rb02 Cl06 169.32(4) 2_664 1_554 ? Cl03 Rb02 Cl06 60.75(3) 1_554 1_554 ? Cl04 Rb02 Sb01 95.75(3) 2_664 1_554 ? Cl04 Rb02 Sb01 98.82(3) . 2_664 ? Cl04 Rb02 Sb01 35.53(3) 2_664 2_664 ? Cl04 Rb02 Sb01 92.40(2) . 1_554 ? Cl04 Rb02 Cl03 96.65(3) . 2_664 ? Cl04 Rb02 Cl03 67.18(3) . 1_554 ? Cl04 Rb02 Cl04 129.292(17) . 2_664 ? Cl04 Rb02 Cl05 127.87(3) . 1_554 ? Cl04 Rb02 Cl05 129.66(3) 2_664 5_666 ? Cl04 Rb02 Cl05 69.82(4) . 2_664 ? Cl04 Rb02 Cl05 58.31(3) . . ? Cl04 Rb02 Cl05 97.61(4) . 5_666 ? Cl04 Rb02 Cl05 123.39(3) 2_664 . ? Cl04 Rb02 Cl06 154.67(4) . 5_666 ? Cl04 Rb02 Cl06 83.24(3) . 1_554 ? Cl05 Rb02 Sb01 140.13(2) . 1_554 ? Cl05 Rb02 Sb01 101.28(2) 1_554 2_664 ? Cl05 Rb02 Sb01 93.68(2) . 2_664 ? Cl05 Rb02 Sb01 99.86(2) 5_666 1_554 ? Cl05 Rb02 Sb01 36.235(18) 1_554 1_554 ? Cl05 Rb02 Sb01 36.074(18) 2_664 2_664 ? Cl05 Rb02 Sb01 136.77(2) 5_666 2_664 ? Cl05 Rb02 Sb01 98.37(2) 2_664 1_554 ? Cl05 Rb02 Cl04 68.04(3) 1_554 2_664 ? Cl05 Rb02 Cl04 59.48(3) 2_664 2_664 ? Cl05 Rb02 Cl05 161.96(4) 1_554 . ? Cl05 Rb02 Cl05 95.80(3) 2_664 . ? Cl05 Rb02 Cl05 99.47(3) 1_554 5_666 ? Cl05 Rb02 Cl05 62.53(3) 5_666 . ? Cl05 Rb02 Cl05 158.270(17) 2_664 5_666 ? Cl05 Rb02 Cl05 102.22(4) 1_554 2_664 ? Cl05 Rb02 Cl06 59.89(3) 1_554 1_554 ? Cl06 Rb02 Sb01 93.05(2) 5_666 2_664 ? Cl06 Rb02 Sb01 101.31(3) 5_666 1_554 ? Cl06 Rb02 Sb01 36.02(3) 1_554 1_554 ? Cl06 Rb02 Sb01 154.90(3) 1_554 2_664 ? Cl06 Rb02 Cl03 133.62(4) 5_666 1_554 ? Cl06 Rb02 Cl03 80.13(3) 5_666 2_664 ? Cl06 Rb02 Cl04 70.81(3) 5_666 2_664 ? Cl06 Rb02 Cl04 127.71(4) 1_554 2_664 ? Cl06 Rb02 Cl05 108.27(3) 1_554 . ? Cl06 Rb02 Cl05 59.31(3) 5_666 5_666 ? Cl06 Rb02 Cl05 126.47(3) 1_554 2_664 ? Cl06 Rb02 Cl05 98.83(4) 5_666 . ? Cl06 Rb02 Cl05 127.87(3) 5_666 2_664 ? Cl06 Rb02 Cl05 70.59(4) 5_666 1_554 ? Cl06 Rb02 Cl05 66.77(3) 1_554 5_666 ? Cl06 Rb02 Cl06 95.374(14) 5_666 1_554 ? Sb01 Cl03 Rb02 90.22(4) . 2_665 ? Sb01 Cl03 Rb02 90.22(4) . 8_766 ? Sb01 Cl03 Rb02 89.12(4) . 1_556 ? Sb01 Cl03 Rb02 89.12(4) . 7_576 ? Rb02 Cl03 Rb02 85.508(8) 8_766 7_576 ? Rb02 Cl03 Rb02 93.57(4) 7_576 1_556 ? Rb02 Cl03 Rb02 95.41(4) 2_665 8_766 ? Rb02 Cl03 Rb02 178.87(4) 2_665 7_576 ? Rb02 Cl03 Rb02 178.87(4) 8_766 1_556 ? Rb02 Cl03 Rb02 85.508(9) 2_665 1_556 ? Sb01 Cl04 Rb02 104.56(4) . 7_575 ? Sb01 Cl04 Rb02 87.12(4) . 2_665 ? Sb01 Cl04 Rb02 104.56(4) . . ? Sb01 Cl04 Rb02 87.12(4) . 8_766 ? Rb02 Cl04 Rb02 167.12(6) . 8_766 ? Rb02 Cl04 Rb02 167.12(6) 7_575 2_665 ? Rb02 Cl04 Rb02 84.791(10) 7_575 8_766 ? Rb02 Cl04 Rb02 90.50(4) 8_766 2_665 ? Rb02 Cl04 Rb02 84.790(10) . 2_665 ? Rb02 Cl04 Rb02 97.22(5) . 7_575 ? Sb01 Cl05 Rb02 88.02(4) . 1_556 ? Sb01 Cl05 Rb02 91.83(4) . . ? Sb01 Cl05 Rb02 87.32(4) . 2_665 ? Sb01 Cl05 Rb02 93.40(4) . 5_666 ? Rb02 Cl05 Rb02 80.53(3) 1_556 5_666 ? Rb02 Cl05 Rb02 117.47(3) 5_666 . ? Rb02 Cl05 Rb02 163.83(4) 2_665 5_666 ? Rb02 Cl05 Rb02 83.36(3) 1_556 2_665 ? Rb02 Cl05 Rb02 78.62(3) 2_665 . ? Rb02 Cl05 Rb02 161.96(4) 1_556 . ? Sb01 Cl06 Rb02 87.57(4) . 1_556 ? Sb01 Cl06 Rb02 101.58(4) . 3_656 ? Sb01 Cl06 Rb02 87.57(4) . 7_576 ? Sb01 Cl06 Rb02 101.58(4) . 5_666 ? Rb02 Cl06 Rb02 169.87(5) 5_666 7_576 ? Rb02 Cl06 Rb02 91.49(4) 7_576 1_556 ? Rb02 Cl06 Rb02 84.625(13) 3_656 7_576 ? Rb02 Cl06 Rb02 169.87(5) 3_656 1_556 ? Rb02 Cl06 Rb02 97.63(5) 5_666 3_656 ? Rb02 Cl06 Rb02 84.625(13) 5_666 1_556 ? _shelx_res_file ; TITL dp085_a.res in Pnma dp085.res created by SHELXL-2018/3 at 11:26:42 on 31-Aug-2020 REM Old TITL DP085 in Pnma REM SHELXT solution in Pnma: R1 0.072, Rweak 0.002, Alpha 0.010 REM 0.752 for 141 systematic absences, Orientation as input REM Formula found by SHELXT: Cl6 Rb2 Sb CELL 0.71073 14.0332 10.1091 7.2292 90 90 90 ZERR 4 0.0006 0.0004 0.0003 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC Cl O Rb Sb UNIT 20 4 8 4 L.S. 40 PLAN 20 SIZE 0.03 0.18 0.22 TEMP 26.85 list 4 fmap 2 53 acta REM REM REM WGHT 0.040800 3.564700 FVAR 0.17500 SB01 4 0.614609 0.750000 0.691071 10.50000 0.02318 0.02016 = 0.02550 0.00000 -0.00194 0.00000 RB02 3 0.644448 0.500748 0.155655 11.00000 0.03593 0.03479 = 0.04031 0.00443 -0.00506 -0.00139 CL03 1 0.752463 0.750000 0.904099 10.50000 0.02563 0.03281 = 0.02698 0.00000 -0.00649 0.00000 CL04 1 0.722699 0.750000 0.422615 10.50000 0.04012 0.04335 = 0.02503 0.00000 0.00799 0.00000 CL05 1 0.603711 0.503732 0.679472 11.00000 0.03981 0.01846 = 0.04497 -0.00340 -0.00940 -0.00016 CL06 1 0.502549 0.750000 0.956988 10.50000 0.02934 0.03381 = 0.03839 0.00000 0.01012 0.00000 O07 2 0.490549 0.750000 0.492824 10.50000 0.03573 0.02831 = 0.05734 0.00000 -0.02580 0.00000 HKLF 4 REM dp085_a.res in Pnma REM wR2 = 0.0930, GooF = S = 1.171, Restrained GooF = 1.171 for all data REM R1 = 0.0389 for 1520 Fo > 4sig(Fo) and 0.0443 for all 1694 data REM 49 parameters refined using 0 restraints END WGHT 0.0407 3.5647 REM Highest difference peak 1.503, deepest hole -0.908, 1-sigma level 0.221 Q1 1 0.6196 0.5374 0.1696 11.00000 0.05 1.50 Q2 1 0.6381 0.4614 0.1885 11.00000 0.05 1.44 Q3 1 0.6381 0.4815 0.0856 11.00000 0.05 1.25 Q4 1 0.6194 0.8353 0.6892 11.00000 0.05 1.01 Q5 1 0.7647 0.7500 0.9589 10.50000 0.05 0.92 Q6 1 0.6436 0.7500 0.8071 10.50000 0.05 0.80 Q7 1 0.5276 0.7500 0.4874 10.50000 0.05 0.77 Q8 1 0.5594 0.7128 0.6768 11.00000 0.05 0.70 Q9 1 0.6173 0.5063 0.6280 11.00000 0.05 0.69 Q10 1 0.6197 0.4971 0.7136 11.00000 0.05 0.67 Q11 1 0.5857 0.6172 0.8254 11.00000 0.05 0.66 Q12 1 0.5616 0.5162 0.6733 11.00000 0.05 0.65 Q13 1 0.4396 0.8314 0.4729 11.00000 0.05 0.64 Q14 1 0.6873 0.7500 0.4909 10.50000 0.05 0.63 Q15 1 0.7199 0.7967 0.4373 11.00000 0.05 0.63 Q16 1 0.3801 0.7500 0.2948 10.50000 0.05 0.62 Q17 1 0.5011 0.7789 0.8695 11.00000 0.05 0.61 Q18 1 0.5930 0.4682 0.6799 11.00000 0.05 0.61 Q19 1 0.6024 0.7139 0.7976 11.00000 0.05 0.60 Q20 1 0.7053 0.8159 0.3998 11.00000 0.05 0.58 ; _shelx_res_checksum 58527 _shelx_hkl_file ; 2 0 0 40.47 0.79 -2 0 0 37.33 0.80 -2 0 0 38.17 0.81 3 0 0 0.32 0.37 -3 0 0 -0.12 0.38 -3 0 0 0.02 0.35 -4 0 0 2869.09 9.74 -4 0 0 2786.49 9.58 4 0 0 2835.83 8.21 -5 0 0 0.06 0.49 -5 0 0 -0.30 0.50 5 0 0 0.16 0.43 -6 0 0 10.37 0.89 -6 0 0 10.65 0.94 6 0 0 11.23 0.75 -7 0 0 0.10 0.67 7 0 0 0.20 0.46 -7 0 0 -0.29 0.68 -8 0 0 3259.91 15.44 -8 0 0 3194.84 15.09 8 0 0 3210.22 11.62 -9 0 0 0.89 0.82 9 0 0 0.21 0.52 -9 0 0 0.71 0.82 -10 0 0 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37.59 2.85 4 8 5 34.62 2.97 -4 -8 -5 31.98 2.45 -4 8 -5 38.88 2.76 4 8 -5 29.05 2.01 4 -8 -5 45.52 3.19 -5 -8 5 159.69 5.06 -5 8 5 144.12 5.06 5 -8 5 161.91 5.23 5 8 5 137.03 5.97 -5 -8 -5 153.85 4.93 -5 8 -5 159.96 5.07 5 8 -5 157.12 4.29 -6 8 5 11.52 1.85 6 -8 5 12.00 1.96 -6 -8 -5 7.35 1.69 -6 8 -5 8.62 1.81 6 8 -5 9.09 1.30 6 -8 -5 13.70 2.15 -6 -8 5 6.35 1.46 6 8 5 5.59 2.19 7 -8 5 5.61 1.67 -7 -8 5 6.42 1.56 7 -8 -5 5.56 2.03 -7 8 5 2.86 1.40 7 8 -5 5.73 1.09 -7 -8 -5 4.03 1.54 7 8 5 1.83 2.07 -7 8 -5 5.72 1.68 -8 -8 5 102.75 4.21 -8 8 5 104.19 4.67 8 -8 5 115.49 4.53 8 8 5 104.93 5.03 -8 -8 -5 105.79 4.57 -8 8 -5 104.16 4.43 8 -8 -5 113.94 5.19 -9 8 5 87.14 4.35 9 -8 5 78.95 3.91 9 8 5 75.32 4.29 -9 -8 -5 63.45 3.71 -9 8 -5 73.60 4.05 9 8 -5 64.06 3.49 9 -8 -5 76.00 4.44 10 -8 5 1.39 1.49 -10 8 5 -0.81 1.44 10 8 -5 0.54 1.26 -10 -8 -5 2.01 1.59 10 8 5 4.34 1.95 -10 8 -5 -0.49 1.57 -11 8 5 17.50 2.23 11 -8 5 12.91 1.96 11 8 5 15.70 2.52 -11 -8 -5 9.73 2.04 11 8 -5 13.60 1.93 11 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4.06 1.86 3 -3 -8 2.81 1.71 4 3 -8 -1.50 1.55 -4 -3 8 3.24 1.41 -4 3 8 0.68 1.59 4 3 8 0.02 1.55 4 -3 -8 -0.94 1.51 -4 3 -8 -0.08 1.24 5 3 -8 -0.41 1.38 -5 3 -8 2.54 1.46 -5 -3 8 -0.02 1.20 -5 3 8 5.06 1.85 5 3 8 0.71 1.62 5 -3 -8 0.73 1.55 -5 3 -8 2.11 1.26 6 -3 -8 27.20 2.82 -6 -3 8 29.41 2.50 -6 3 8 21.23 2.59 6 3 8 21.44 2.47 6 3 -8 30.17 2.80 -6 3 -8 29.39 2.46 7 -3 -8 11.63 2.31 -7 -3 8 7.91 1.71 -7 3 8 6.23 1.88 7 3 8 6.79 1.94 -7 3 -8 4.45 1.45 7 3 -8 7.28 1.94 8 -3 -8 23.59 2.83 -8 -3 8 29.48 2.59 -8 3 8 21.32 2.80 8 3 8 30.53 3.14 8 3 -8 24.61 2.69 -8 -3 -8 24.73 2.50 -8 3 -8 25.96 2.44 9 -3 -8 0.80 1.77 -9 -3 8 3.65 1.53 9 3 -8 3.21 1.85 -9 3 8 5.91 2.15 9 3 8 -0.09 1.64 -9 -3 -8 1.72 1.57 -9 3 -8 5.47 1.79 10 -3 -8 41.66 3.47 -10 -3 8 45.89 3.27 -10 3 8 40.33 3.64 10 3 -8 38.61 3.34 10 3 8 30.54 3.36 -10 -3 -8 44.26 3.69 -10 3 -8 37.02 2.99 -11 -3 8 6.71 1.64 11 3 -8 4.98 1.81 11 -3 -8 -0.17 1.57 -11 3 8 3.54 1.69 11 3 8 2.72 1.82 -11 -3 -8 5.32 1.77 -11 3 -8 6.67 1.79 -12 -3 -8 6.40 1.50 0 -4 -8 155.79 5.29 0 4 -8 159.94 5.33 -1 -4 -8 84.91 3.84 1 -4 -8 95.06 4.29 -1 4 8 109.35 5.02 1 4 8 98.09 4.83 1 4 -8 95.96 4.29 -1 4 -8 76.55 3.77 -2 4 -8 2.62 1.44 2 4 -8 0.86 1.53 2 -4 -8 2.03 1.66 -2 4 8 -0.14 1.70 2 4 8 5.12 1.96 3 4 -8 1.80 1.43 3 -4 -8 1.65 1.48 -3 -4 8 2.94 1.12 3 -4 8 1.27 1.44 -3 4 8 0.92 1.98 3 4 8 2.68 1.54 4 -4 8 54.10 3.12 4 -4 -8 65.72 3.80 -4 -4 8 62.49 3.29 -4 4 8 64.39 4.08 4 4 8 60.55 3.76 4 4 -8 65.46 3.81 -4 4 -8 58.72 2.90 5 -4 8 20.80 2.14 5 -4 -8 19.85 2.50 -5 -4 8 18.98 1.97 5 4 8 21.41 2.68 5 4 -8 20.29 2.39 -5 4 -8 19.36 2.01 6 -4 8 29.70 2.37 6 -4 -8 33.57 3.01 -6 -4 8 25.73 2.34 -6 4 8 22.17 2.75 6 4 8 26.67 2.79 6 4 -8 28.94 2.82 -6 4 -8 26.28 2.33 7 4 -8 4.68 1.90 7 -4 -8 1.87 1.68 -7 -4 8 3.09 1.36 -7 4 8 1.40 1.70 7 -4 8 2.62 1.16 7 4 8 1.82 1.67 -7 4 -8 4.61 1.58 8 -4 -8 59.69 3.81 -8 -4 8 68.44 3.70 -8 4 8 47.49 3.82 8 4 8 61.70 4.27 8 4 -8 65.70 4.04 -8 -4 -8 78.56 4.85 -8 4 -8 68.12 3.74 -9 -4 8 44.23 3.10 -9 4 8 29.14 3.30 9 4 8 33.98 3.74 9 4 -8 38.78 3.23 -9 4 -8 35.62 3.01 9 -4 -8 38.45 3.18 -10 -4 8 41.85 3.16 -10 4 8 35.86 3.49 10 4 8 32.05 3.61 10 4 -8 27.78 3.00 -10 -4 -8 23.81 3.13 -10 4 -8 39.49 3.12 10 -4 -8 42.07 3.39 -11 -4 8 19.68 2.26 -11 -4 -8 19.98 3.12 -11 4 -8 14.50 2.20 0 -5 -8 0.53 1.05 0 5 8 -1.44 1.54 1 -5 -8 3.39 1.42 1 5 -8 -0.21 1.66 1 -5 8 5.26 1.76 -1 5 8 4.04 1.84 1 5 8 3.93 1.93 2 -5 8 78.74 3.86 -2 5 8 93.98 4.66 2 5 8 85.43 4.47 2 5 -8 91.72 4.38 2 -5 -8 74.96 3.72 3 -5 -8 5.89 1.56 -3 5 8 8.09 2.16 3 -5 8 2.72 1.50 3 5 8 4.43 1.81 3 5 -8 3.68 1.71 4 5 -8 2.57 1.74 -4 5 8 1.98 1.75 4 -5 8 1.57 1.41 4 5 8 0.07 1.67 -4 5 -8 0.97 1.18 5 5 -8 0.75 1.52 5 -5 -8 2.18 1.46 -5 5 8 2.59 1.91 5 -5 8 0.67 1.44 5 5 8 -0.94 1.73 -5 5 -8 1.59 1.25 6 -5 8 29.93 2.49 -6 5 8 32.23 3.41 6 5 8 33.17 3.08 6 5 -8 31.21 2.95 -6 5 -8 32.24 2.67 6 -5 -8 28.81 2.76 7 -5 -8 4.55 1.71 7 5 -8 4.04 1.84 -7 5 8 2.79 2.03 7 -5 8 3.18 1.35 7 5 8 7.18 2.12 -7 5 -8 5.97 1.60 -8 5 8 21.89 2.87 8 5 8 15.34 2.76 8 5 -8 18.86 2.55 -8 5 -8 20.65 2.40 8 -5 -8 18.50 2.65 9 5 -8 2.97 1.72 9 -5 -8 4.42 1.79 -9 -5 8 1.27 0.94 -9 5 8 -0.03 1.54 9 5 8 7.11 2.14 -9 -5 -8 -1.28 0.59 -9 5 -8 4.99 1.95 -10 -5 8 33.46 2.56 10 5 -8 29.97 2.84 -10 -5 -8 42.84 3.60 -10 5 -8 41.75 3.31 -11 -5 8 -1.78 1.15 -11 -5 -8 6.07 1.81 0 -6 8 47.71 3.33 0 6 8 35.30 3.14 -1 -6 8 12.44 2.16 1 -6 8 10.68 2.05 -1 6 8 13.66 2.26 1 6 8 13.08 2.45 1 -6 -8 16.32 2.12 2 6 -8 -0.40 1.76 2 -6 -8 1.52 1.60 -2 6 8 1.59 1.77 2 -6 8 2.66 1.56 2 6 8 1.23 1.70 -3 6 8 56.86 3.87 3 6 8 51.31 3.72 3 6 -8 60.05 3.83 3 -6 -8 64.74 3.78 4 -6 8 12.84 1.98 -4 6 8 18.34 2.48 4 6 8 13.33 2.35 -4 6 -8 12.12 1.67 4 6 -8 10.07 2.22 4 -6 -8 8.58 2.04 5 -6 8 67.18 3.65 -5 6 8 82.03 4.54 5 6 8 70.34 4.38 -5 6 -8 78.15 3.78 5 6 -8 68.96 4.12 5 -6 -8 79.52 4.31 6 -6 -8 1.40 1.63 -6 6 8 -1.19 1.81 6 -6 8 1.59 1.51 6 6 8 2.16 1.74 -6 6 -8 -0.84 1.34 7 -6 -8 1.03 1.71 -7 6 8 2.24 1.81 7 -6 8 0.59 1.24 7 6 -8 -0.96 1.52 7 6 8 2.39 1.92 8 -6 8 29.04 2.32 -8 6 8 22.37 2.92 8 6 8 19.61 2.84 8 6 -8 22.57 2.70 -8 6 -8 24.50 2.69 8 -6 -8 22.45 2.63 -9 6 8 9.74 1.93 -9 6 -8 10.27 2.02 -10 -6 -8 3.97 1.37 0 7 8 -0.47 1.75 0 -7 8 2.70 1.68 -1 7 8 5.80 1.88 -1 -7 8 5.48 1.93 1 7 8 3.89 1.89 1 -7 8 5.45 1.89 -2 -7 8 36.71 3.18 2 -7 8 39.21 3.12 -2 7 8 43.13 3.43 2 7 8 37.69 3.19 2 -7 -8 43.98 3.18 3 -7 -8 2.25 1.74 -3 7 8 3.98 1.89 3 7 8 -0.77 1.88 3 -7 8 1.84 1.62 4 7 -8 2.90 2.01 4 -7 -8 3.05 1.71 -4 7 8 -0.29 1.64 4 7 8 0.74 1.63 4 -7 8 2.89 1.64 -4 7 -8 -0.10 1.35 5 7 -8 -0.67 1.75 5 -7 -8 -1.34 1.57 -5 7 8 -1.45 1.73 5 7 8 1.87 1.88 5 -7 8 0.21 1.50 -5 7 -8 3.31 1.67 6 -7 8 21.44 2.40 -6 7 8 16.86 2.56 6 7 8 17.88 2.65 -6 7 -8 17.82 2.21 6 7 -8 14.88 2.33 7 -7 -8 2.12 1.66 -7 7 8 8.17 2.17 7 -7 8 2.98 1.49 -7 7 -8 5.71 1.68 8 -7 8 16.45 1.99 -8 7 -8 18.41 2.23 0 -8 8 88.96 4.65 0 8 8 86.41 4.48 -1 -8 8 33.18 3.14 1 -8 8 37.48 3.31 -1 8 8 41.86 3.43 1 8 8 38.40 3.41 -2 8 8 3.10 1.73 -2 -8 8 2.08 1.75 2 8 8 2.34 2.00 2 -8 8 1.72 1.90 3 -8 -8 2.80 1.22 -3 8 8 1.68 1.76 -3 -8 8 1.76 1.57 3 8 8 -0.39 2.06 3 -8 8 2.90 1.69 4 -8 8 42.92 3.38 -4 8 8 35.41 3.20 4 8 8 37.96 3.45 -4 8 -8 37.98 2.94 4 -8 -8 38.68 3.05 5 -8 8 9.37 1.92 5 -8 -8 7.61 1.57 -5 8 -8 10.01 2.02 -5 8 8 6.91 1.82 6 -8 8 15.29 2.22 -6 8 -8 11.10 2.10 0 9 8 1.55 1.24 1 9 8 -1.35 1.23 -2 9 8 37.01 3.06 -3 9 8 5.26 1.23 -4 9 -8 0.02 1.01 0 0 -9 -0.20 1.34 0 0 9 0.79 1.66 1 0 9 8.34 2.14 1 0 -9 7.31 2.01 -1 0 -9 4.35 1.62 -1 0 9 4.03 1.75 2 0 9 135.06 5.52 2 0 -9 126.17 5.40 -2 0 -9 145.63 5.18 3 0 -9 3.08 1.97 -3 0 9 4.42 1.55 3 0 9 5.62 2.09 4 0 -9 7.94 2.22 4 0 9 7.62 1.93 5 0 -9 5.18 2.05 -5 0 9 2.22 1.69 5 0 9 7.96 1.88 -6 0 9 93.26 5.07 6 0 -9 99.46 5.62 -7 0 9 24.51 2.80 7 0 -9 22.36 3.31 7 0 9 24.83 2.72 8 0 -9 1.68 1.94 8 0 9 -0.39 1.25 9 0 9 3.69 1.50 10 0 9 5.95 1.19 -11 0 -9 8.81 1.89 0 -1 9 27.15 2.80 0 -1 -9 29.89 2.98 0 1 -9 34.58 2.78 1 -1 9 8.58 2.00 1 1 9 11.01 2.19 1 -1 -9 5.76 1.91 1 1 -9 9.07 1.95 -1 1 -9 7.36 1.63 -1 -1 -9 7.50 1.88 -1 -1 9 6.36 1.63 -1 1 9 7.95 2.15 -2 1 -9 1.61 1.11 2 -1 -9 0.30 1.65 -2 -1 9 -1.31 1.31 -2 1 9 2.02 1.81 2 1 9 1.96 1.68 2 1 -9 3.84 1.70 -3 1 -9 2.97 1.08 3 -1 -9 5.36 2.10 -3 -1 9 1.72 1.44 -3 1 9 -0.05 1.53 3 1 -9 2.16 1.74 3 -1 9 1.70 1.66 3 1 9 1.89 1.94 -4 -1 9 62.73 4.08 -4 1 9 55.83 3.97 4 -1 -9 47.40 4.21 4 -1 9 58.25 3.90 4 1 9 55.54 3.71 4 1 -9 54.24 3.77 5 -1 -9 -0.78 2.13 5 1 -9 2.82 1.90 -5 -1 9 4.04 1.79 5 -1 9 3.01 1.61 5 1 9 1.45 1.74 -6 -1 9 15.27 2.30 6 -1 -9 14.41 2.99 6 -1 9 22.33 2.58 6 1 9 17.97 2.41 6 1 -9 13.10 2.57 -6 1 9 7.14 1.80 7 -1 -9 11.74 2.59 7 -1 9 9.00 1.77 7 1 -9 1.22 1.87 -7 -1 9 6.25 1.79 -7 1 9 4.23 1.69 7 1 9 5.81 1.80 -8 -1 9 30.77 3.03 -8 1 9 24.15 2.87 8 -1 -9 27.62 3.56 8 1 -9 24.74 3.16 -9 -1 9 6.54 1.78 9 1 9 6.86 1.73 -10 1 -9 9.97 1.62 0 -2 -9 1.65 1.62 0 2 -9 0.40 1.24 0 -2 9 0.32 1.07 0 2 9 1.21 1.88 1 -2 -9 5.75 2.37 -1 -2 -9 4.18 1.56 1 2 -9 6.08 1.73 -1 2 -9 2.52 1.33 -1 -2 9 -0.29 1.28 1 -2 9 2.21 1.30 -1 2 9 2.52 1.77 1 2 9 6.78 2.08 2 -2 -9 1.56 2.07 2 2 -9 1.41 1.53 -2 2 -9 1.04 1.25 -2 -2 9 4.37 1.54 -2 2 9 3.24 1.90 2 -2 9 0.61 1.35 2 2 9 2.46 1.88 -3 -2 9 33.00 2.97 3 -2 -9 25.99 3.22 -3 2 9 35.61 3.34 3 -2 9 36.70 3.03 3 2 9 39.74 3.45 3 2 -9 35.75 3.06 -3 2 -9 34.96 2.58 -4 -2 9 15.70 2.21 -4 2 9 19.12 2.81 4 -2 9 26.91 2.44 4 2 9 19.03 2.62 4 2 -9 18.79 2.53 4 -2 -9 8.26 2.24 -5 2 9 1.30 1.63 5 2 9 1.81 1.74 5 2 -9 5.35 1.91 5 -2 -9 5.26 2.28 6 -2 -9 22.52 3.14 -6 -2 9 21.42 2.36 -6 2 9 20.38 2.90 6 2 9 24.43 2.88 6 2 -9 29.40 3.15 7 -2 -9 15.42 2.86 7 2 9 14.35 2.26 7 2 -9 14.19 2.51 -7 -2 9 10.25 1.82 8 2 9 10.32 2.19 8 2 -9 8.31 2.10 -8 2 9 3.65 1.34 8 -2 -9 8.55 2.07 -9 -2 9 2.64 1.10 9 2 9 1.44 1.17 -10 2 -9 5.34 1.12 0 -3 -9 28.90 2.84 0 3 -9 29.39 2.63 1 -3 -9 14.08 2.35 -1 -3 9 10.15 1.62 1 3 -9 9.71 1.85 -1 3 -9 12.61 1.94 -1 3 9 8.66 2.09 1 3 9 5.86 1.87 2 3 -9 -0.20 1.47 -2 -3 9 2.30 1.29 -2 3 9 1.78 2.08 2 3 9 -0.86 1.81 2 -3 -9 1.34 1.42 -2 3 -9 0.25 1.15 -3 3 -9 0.18 1.07 3 3 -9 2.30 1.68 -3 -3 9 -0.33 1.25 -3 3 9 1.06 1.82 3 3 9 -0.39 1.71 3 -3 -9 1.14 1.63 4 -3 -9 54.07 3.83 -4 -3 9 64.14 3.73 -4 3 9 58.21 4.09 4 3 9 55.08 3.86 4 3 -9 47.33 3.54 -4 3 -9 47.19 2.86 5 3 -9 0.22 1.64 -5 -3 9 2.33 1.47 -5 3 9 -0.23 2.03 5 -3 -9 0.03 1.87 5 3 9 -2.42 1.88 6 -3 -9 10.25 2.38 -6 -3 9 8.65 1.71 -6 3 9 16.64 2.68 6 3 9 12.66 2.24 6 3 -9 13.28 2.43 -7 -3 9 10.33 1.87 7 -3 -9 3.32 1.83 -7 3 9 0.33 1.48 7 3 9 7.55 2.04 7 3 -9 6.23 1.83 -8 -3 9 29.67 2.78 8 3 9 28.52 2.79 -9 -3 9 -0.28 0.44 -9 3 -9 0.81 0.64 -10 3 -9 3.25 1.22 0 4 -9 -0.17 1.42 0 4 9 3.42 1.99 1 4 -9 5.11 1.83 -1 4 -9 3.44 1.64 1 -4 -9 6.82 1.74 -1 4 9 0.12 1.79 1 4 9 4.57 2.09 2 -4 -9 98.50 4.71 -2 4 9 111.67 5.38 2 4 9 97.83 5.10 2 4 -9 105.22 4.80 -2 4 -9 106.71 4.55 3 -4 -9 3.51 1.77 3 4 -9 3.77 1.62 -3 4 9 4.26 1.93 3 4 9 1.26 1.75 -3 4 -9 5.21 1.65 -4 4 -9 4.50 1.49 4 4 -9 4.66 1.72 4 -4 -9 5.21 1.85 -4 4 9 3.74 2.08 4 4 9 3.43 1.98 5 -4 -9 11.53 2.21 -5 4 9 9.15 2.53 5 4 -9 1.57 1.65 5 4 9 0.44 1.87 6 -4 -9 84.00 4.50 -6 4 9 76.57 4.95 6 4 9 91.24 4.84 6 4 -9 82.97 4.67 -7 -4 9 32.85 2.76 -8 -4 9 4.30 1.12 -9 4 -9 1.47 0.96 0 5 9 22.65 2.86 0 5 -9 24.35 2.66 -1 5 -9 3.85 1.67 1 5 -9 6.18 2.04 -1 5 9 5.49 2.08 1 5 9 7.52 2.08 2 5 -9 0.79 1.54 2 -5 -9 1.15 1.30 -2 5 -9 -0.19 1.75 3 5 -9 0.07 1.41 -3 5 -9 1.95 1.68 3 -5 -9 0.81 1.33 -3 5 9 3.08 1.79 3 5 9 -0.51 1.59 -4 5 9 26.73 2.99 4 5 9 37.44 3.49 4 5 -9 37.72 3.35 -4 5 -9 32.68 2.83 4 -5 -9 38.72 3.10 5 -5 -9 4.83 1.87 5 5 -9 1.94 1.36 -5 5 9 5.33 2.26 5 5 9 1.29 1.42 6 -5 -9 7.68 1.63 0 6 9 0.56 1.74 0 6 -9 -2.56 1.82 -1 6 -9 3.44 1.92 1 6 -9 3.50 1.81 -1 6 9 3.99 1.90 1 6 9 0.79 1.59 2 6 -9 2.79 1.71 -2 6 9 3.67 1.83 2 6 9 1.27 1.60 3 -6 9 16.37 2.33 3 -6 -9 20.47 2.51 4 -6 9 4.84 1.64 4 -6 -9 10.42 1.91 5 -6 -9 1.51 1.22 5 -6 9 -0.41 1.22 6 -6 9 14.43 1.91 0 0 -10 7.05 1.86 0 0 10 4.62 1.65 -1 0 -10 10.15 1.89 1 0 -10 6.46 1.95 -1 0 10 5.51 1.90 1 0 10 4.65 1.69 2 0 -10 -1.78 1.44 -2 0 10 3.05 1.53 2 0 10 -1.38 1.70 -3 0 10 33.65 3.10 3 0 -10 38.38 3.51 -4 0 10 10.78 1.74 4 0 10 0.94 1.34 5 0 10 18.10 2.45 0 -1 -10 2.10 0.92 0 1 -10 0.68 1.39 0 -1 10 -0.30 1.57 0 1 10 1.91 1.70 1 -1 -10 9.62 2.00 1 1 10 10.11 2.12 1 1 -10 8.36 1.93 -1 -1 10 7.34 1.76 -1 1 10 6.23 1.83 1 -1 10 7.89 1.83 -1 1 -10 5.19 1.32 -2 -1 10 26.36 2.80 -2 1 10 28.68 3.01 2 -1 -10 29.77 3.38 2 -1 10 29.13 2.81 2 1 -10 24.15 2.76 3 -1 -10 1.60 1.64 3 1 -10 -1.36 1.24 -3 -1 10 4.02 1.01 -3 1 10 -0.26 1.08 3 -1 10 1.65 1.38 3 1 10 0.73 1.54 4 -1 10 0.66 0.64 4 1 10 2.50 1.55 0 2 10 81.98 4.68 0 2 -10 90.33 4.53 -1 2 -10 1.80 1.21 -1 -2 10 4.64 1.28 1 2 -10 5.79 1.65 1 -2 -10 1.61 1.39 2 2 10 10.88 2.06 2 2 -10 9.47 1.89 -2 2 -10 8.25 1.36 -2 -2 10 5.18 1.25 2 -2 -10 9.97 2.08 -3 -2 10 1.65 0.65 3 -2 -10 2.55 1.36 -4 -2 10 50.77 3.55 0 3 -10 0.58 1.08 -1 3 -10 5.33 1.28 1 3 -10 7.54 1.38 2 -3 -10 29.21 2.82 -2 3 -10 19.19 1.97 2 -4 -10 1.38 1.45 0 0 0 0.00 0.00 TITL DP085 in Pnma REM Pnma (#62, found as Pcmn in -cba setting) CELL 0.71073 14.033218 10.109077 7.229161 90.0000 90.0000 90.0000 ZERR 1.00 0.000590 0.000416 0.000301 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z SYMM x+1/2,-y+1/2,-z+1/2 SFAC Cl Rb In Sb UNIT 12.00 4.00 1.00 1.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 12554 _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 2.374 _oxdiff_exptl_absorpt_empirical_full_min 0.727