data_yt1-48a_auto _audit_creation_date 2023-12-19 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number '2019/2' _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 'Cl6 Sn, 2(C3 H9 S), 0.167(H12 O6)' _chemical_formula_sum 'C6 H20 Cl6 O S2 Sn' _chemical_formula_weight 503.73 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'cubic' _space_group_IT_number 205 _space_group_name_H-M_alt 'P a -3' _space_group_name_Hall '-P 2ac 2ab 3' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' _cell_length_a 12.4259(9) _cell_length_b 12.4259(9) _cell_length_c 12.4259(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1918.6(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1402 _cell_measurement_temperature 297.69(16) _cell_measurement_theta_max 28.3850 _cell_measurement_theta_min 3.9770 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 2.368 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.25579 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.744 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description bulk _exptl_crystal_F_000 992 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_unetI/netI 0.0345 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.883 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 3947 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.883 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.638 _diffrn_reflns_theta_min 3.666 _diffrn_ambient_environment air _diffrn_ambient_temperature 297.69(16) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3468 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.883 _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 16.00 41.00 0.25 12.50 -- 10.92-134.00 179.00 100 2 \w -13.00 45.00 0.25 12.50 -- 10.92 38.00 120.00 232 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0480042000 _diffrn_orient_matrix_UB_12 0.0304871000 _diffrn_orient_matrix_UB_13 0.0047209000 _diffrn_orient_matrix_UB_21 0.0309070000 _diffrn_orient_matrix_UB_22 -0.0475275000 _diffrn_orient_matrix_UB_23 -0.0066700000 _diffrn_orient_matrix_UB_31 0.0003700000 _diffrn_orient_matrix_UB_32 0.0082053000 _diffrn_orient_matrix_UB_33 -0.0565060000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 576 _reflns_number_total 808 _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 1.171.42.63a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 0.764 _refine_diff_density_min -0.630 _refine_diff_density_rms 0.097 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 33 _refine_ls_number_reflns 808 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0577 _refine_ls_R_factor_gt 0.0368 _refine_ls_restrained_S_all 1.094 _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^)+(0.0436P)^2^+0.8295P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0878 _refine_ls_wR_factor_ref 0.1033 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances O1-H1D = O1-H1E 0.85 with sigma of 0.01 3. Others Fixed Sof: H1D(0.166667) H1E(0.166667) 4.a Idealised Me refined as rotating group: C1(H1A,H1B,H1C) ; _atom_sites_solution_hydrogens mixed _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 Sn1 Sn 0.500000 0.500000 0.000000 0.0397(2) Uani 1 6 d S T P . . Cl1 Cl 0.53604(9) 0.68676(8) 0.04298(9) 0.0570(3) Uani 1 1 d . . . . . S1 S 0.72961(9) 0.77039(9) 0.22961(9) 0.0508(4) Uani 1 3 d S T P . . O1 O 0.500000 0.500000 0.500000 0.0445(17) Uani 1 6 d DS T P . . H1D H 0.53(3) 0.54(4) 0.55(3) 0.067 Uiso 0.1667 1 d D U P . . H1E H 0.48(3) 0.441(15) 0.53(2) 0.067 Uiso 0.1667 1 d D U P . . C1 C 0.6633(4) 0.6694(3) 0.3069(4) 0.0687(13) Uani 1 1 d . . . . . H1A H 0.715498 0.630282 0.348322 0.103 Uiso 1 1 calc R U . . . H1B H 0.626320 0.620873 0.259578 0.103 Uiso 1 1 calc R U . . . H1C H 0.612410 0.702745 0.354553 0.103 Uiso 1 1 calc R U . . . 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 Sn1 0.0397(2) 0.0397(2) 0.0397(2) -0.00038(13) 0.00038(13) 0.00038(13) Cl1 0.0662(6) 0.0422(5) 0.0625(7) -0.0044(5) -0.0062(5) -0.0023(5) S1 0.0508(4) 0.0508(4) 0.0508(4) 0.0026(5) -0.0026(5) 0.0026(5) O1 0.0445(17) 0.0445(17) 0.0445(17) 0.0055(19) 0.0055(19) 0.0055(19) C1 0.073(3) 0.071(3) 0.062(3) 0.006(2) 0.005(2) -0.017(2) _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 Sn1 Cl1 2.4231(10) . ? Sn1 Cl1 2.4231(10) 19_656 ? Sn1 Cl1 2.4231(10) 7_564 ? Sn1 Cl1 2.4231(10) 13_665 ? Sn1 Cl1 2.4231(10) 22_565 ? Sn1 Cl1 2.4231(10) 10_655 ? S1 C1 1.782(5) 12_664 ? S1 C1 1.782(5) . ? S1 C1 1.782(5) 6_566 ? O1 H1D 0.847(10) . ? O1 H1D 0.847(10) 21_666 ? O1 H1D 0.847(10) 9 ? O1 H1D 0.847(10) 5 ? O1 H1D 0.847(10) 17_666 ? O1 H1D 0.847(10) 13_666 ? O1 H1E 0.847(10) 13_666 ? O1 H1E 0.847(10) 21_666 ? O1 H1E 0.847(10) . ? O1 H1E 0.847(10) 5 ? O1 H1E 0.847(10) 17_666 ? O1 H1E 0.847(10) 9 ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? 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 Cl1 Sn1 Cl1 180.0 . 13_665 ? Cl1 Sn1 Cl1 90.38(4) 10_655 7_564 ? Cl1 Sn1 Cl1 89.62(4) 10_655 19_656 ? Cl1 Sn1 Cl1 89.62(4) . 22_565 ? Cl1 Sn1 Cl1 90.38(4) 13_665 19_656 ? Cl1 Sn1 Cl1 90.38(4) 13_665 22_565 ? Cl1 Sn1 Cl1 89.62(4) 13_665 7_564 ? Cl1 Sn1 Cl1 90.38(4) . 10_655 ? Cl1 Sn1 Cl1 89.62(4) . 19_656 ? Cl1 Sn1 Cl1 89.62(4) 13_665 10_655 ? Cl1 Sn1 Cl1 90.38(4) 22_565 19_656 ? Cl1 Sn1 Cl1 180.0 22_565 10_655 ? Cl1 Sn1 Cl1 180.00(5) 7_564 19_656 ? Cl1 Sn1 Cl1 90.38(4) . 7_564 ? Cl1 Sn1 Cl1 89.62(4) 22_565 7_564 ? C1 S1 C1 101.25(19) 6_566 . ? C1 S1 C1 101.25(19) 12_664 . ? C1 S1 C1 101.25(19) 6_566 12_664 ? H1D O1 H1D 180.00(8) . 13_666 ? H1D O1 H1D 21(10) 5 9 ? H1D O1 H1D 21(10) 17_666 21_666 ? H1D O1 H1D 21(10) . 5 ? H1D O1 H1D 159(10) . 21_666 ? H1D O1 H1D 159(10) 13_666 5 ? H1D O1 H1D 159(10) 13_666 9 ? H1D O1 H1D 159(10) . 17_666 ? H1D O1 H1D 159(10) 17_666 9 ? H1D O1 H1D 21(10) 13_666 17_666 ? H1D O1 H1D 21(10) 13_666 21_666 ? H1D O1 H1D 180(10) 5 17_666 ? H1D O1 H1D 180(10) 9 21_666 ? H1D O1 H1D 21(10) . 9 ? H1D O1 H1D 159(10) 5 21_666 ? H1D O1 H1E 109(10) 21_666 21_666 ? H1D O1 H1E 72(10) 9 17_666 ? H1D O1 H1E 72(10) . 21_666 ? H1D O1 H1E 71(10) . 13_666 ? H1D O1 H1E 126(10) 5 9 ? H1D O1 H1E 109(10) 13_666 13_666 ? H1D O1 H1E 71(10) 9 21_666 ? H1D O1 H1E 72(10) 5 13_666 ? H1D O1 H1E 108(10) . 9 ? H1D O1 H1E 108(10) 17_666 13_666 ? H1D O1 H1E 109(10) 9 9 ? H1D O1 H1E 126(10) 21_666 13_666 ? H1D O1 H1E 54(10) 5 21_666 ? H1D O1 H1E 126(10) . 5 ? H1D O1 H1E 109(10) 17_666 17_666 ? H1D O1 H1E 54(10) 13_666 5 ? H1D O1 H1E 108(10) 21_666 17_666 ? H1D O1 H1E 109(10) 5 5 ? H1D O1 H1E 72(10) 13_666 9 ? H1D O1 H1E 71(10) 17_666 5 ? H1D O1 H1E 54(10) 17_666 9 ? H1D O1 H1E 108(10) 9 5 ? H1D O1 H1E 71(10) 21_666 9 ? H1D O1 H1E 72(10) 21_666 5 ? H1D O1 H1E 108(10) 13_666 21_666 ? H1D O1 H1E 54(10) . 17_666 ? H1D O1 H1E 126(10) 17_666 21_666 ? H1D O1 H1E 126(10) 13_666 17_666 ? H1D O1 H1E 109(10) . . ? H1D O1 H1E 71(10) 5 17_666 ? H1D O1 H1E 54(10) 9 13_666 ? H1E O1 H1D 126(10) . 9 ? H1E O1 H1D 72(10) . 17_666 ? H1E O1 H1D 108(10) . 5 ? H1E O1 H1D 54(10) . 21_666 ? H1E O1 H1D 71(10) . 13_666 ? H1E O1 H1E 76(10) 13_666 9 ? H1E O1 H1E 104(10) 13_666 17_666 ? H1E O1 H1E 104(10) 17_666 21_666 ? H1E O1 H1E 104(10) 5 9 ? H1E O1 H1E 104(10) 13_666 21_666 ? H1E O1 H1E 76(10) 17_666 9 ? H1E O1 H1E 104(10) . 9 ? H1E O1 H1E 104(10) . 5 ? H1E O1 H1E 76(10) . 17_666 ? H1E O1 H1E 76(10) . 21_666 ? H1E O1 H1E 76(10) 5 21_666 ? H1E O1 H1E 180.00(5) . 13_666 ? H1E O1 H1E 180(10) 9 21_666 ? H1E O1 H1E 76(10) 13_666 5 ? H1E O1 H1E 180.00(10) 5 17_666 ? S1 C1 H1A 109.5 . . ? S1 C1 H1B 109.5 . . ? S1 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? _shelx_res_file ; TITL yt1-48a_auto_a.res in Pa-3 yt1-48a_auto.res created by SHELXL-2019/2 at 14:29:28 on 19-Dec-2023 REM Old TITL yt1-48a_auto_a.res in Pa-3 REM SHELXT solution in Pa-3 REM R1 0.084, Rweak 0.000, Alpha 0.026, Orientation as input REM Formula found by SHELXT: C6 Cl6 S2 Sn O CELL 0.71073 12.4259 12.4259 12.4259 90 90 90 ZERR 4 0.0009 0.0009 0.0009 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SYMM +Z,+X,+Y SYMM 0.5+Z,0.5-X,-Y SYMM 0.5-Z,-X,0.5+Y SYMM -Z,0.5+X,0.5-Y SYMM +Y,+Z,+X SYMM -Y,0.5+Z,0.5-X SYMM 0.5+Y,0.5-Z,-X SYMM 0.5-Y,-Z,0.5+X SFAC C H Cl O S Sn UNIT 24 80 24 4 8 4 DFIX 0.85 0.01 O1 H1d O1 H1e L.S. 20 0 0 PLAN 2 TEMP 25 CONF BOND $H list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.043600 0.829500 FVAR 0.33744 SN1 6 0.500000 0.500000 0.000000 10.16667 0.03967 0.03967 = 0.03967 -0.00038 0.00038 0.00038 CL1 3 0.536043 0.686764 0.042985 11.00000 0.06618 0.04224 = 0.06245 -0.00436 -0.00617 -0.00233 S1 5 0.729609 0.770391 0.229609 10.33333 0.05079 0.05079 = 0.05079 0.00260 -0.00260 0.00260 O1 4 0.500000 0.500000 0.500000 10.16667 0.04448 0.04448 = 0.04448 0.00550 0.00550 0.00550 H1D 2 0.528100 0.539494 0.547963 10.16667 -1.50000 H1E 2 0.482044 0.440617 0.528297 10.16667 -1.50000 C1 1 0.663314 0.669430 0.306933 11.00000 0.07307 0.07121 = 0.06185 0.00588 0.00477 -0.01714 AFIX 137 H1A 2 0.715498 0.630282 0.348322 11.00000 -1.50000 H1B 2 0.626320 0.620873 0.259578 11.00000 -1.50000 H1C 2 0.612410 0.702745 0.354553 11.00000 -1.50000 AFIX 0 HKLF 4 REM yt1-48a_auto_a.res in Pa-3 REM wR2 = 0.1033, GooF = S = 1.095, Restrained GooF = 1.094 for all data REM R1 = 0.0368 for 576 Fo > 4sig(Fo) and 0.0577 for all 808 data REM 33 parameters refined using 2 restraints END WGHT 0.0437 0.8440 REM Highest difference peak 0.764, deepest hole -0.630, 1-sigma level 0.097 Q1 1 0.4985 0.5004 0.5328 11.00000 0.05 0.76 Q2 1 0.5039 0.4343 0.0802 11.00000 0.05 0.41 ; _shelx_res_checksum 54283 _shelx_hkl_file ; 0 -1 -2 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-13 -3 -6 17.68 6.51 -13 3 6 18.00 7.16 -13 -3 7 58.45 12.98 -3 -7 13 44.17 9.33 -13 3 7 42.01 11.06 -13 -3 8 39.20 10.94 -13 3 8 36.57 10.78 -4 0 13 6.04 4.16 -13 4 0 -1.99 3.10 -4 1 13 11.60 6.10 -13 4 -1 13.31 6.88 -13 4 1 23.29 8.62 -4 -1 13 20.54 7.58 -4 2 13 -2.53 3.51 -13 4 -2 6.33 4.65 -13 4 2 -1.79 4.43 -4 -2 13 2.55 3.06 -4 -3 13 0.56 1.78 -4 3 13 -4.57 5.74 -13 4 -3 8.31 5.10 -13 4 3 -1.88 5.80 -4 -4 13 -0.01 1.43 -13 4 -4 -3.68 3.33 -13 -4 4 1.58 3.25 -4 -5 13 4.18 3.16 -13 4 -5 -4.01 3.31 -13 -4 5 3.15 3.13 -4 -6 13 -0.57 2.63 -13 -4 6 2.66 2.46 -13 4 6 4.30 3.94 -4 -7 13 1.54 2.22 -13 -4 7 0.52 2.92 -13 4 7 6.67 5.27 -13 5 0 -10.61 6.17 -5 0 13 2.98 3.37 -13 5 -1 28.52 10.12 -5 1 13 14.56 6.76 -13 5 1 26.56 9.38 -5 -1 13 24.39 7.45 -5 2 13 69.70 15.91 -13 5 -2 73.16 16.04 -13 5 2 72.22 15.24 -5 -2 13 62.51 12.47 -13 5 3 99.27 17.43 -5 -3 13 79.23 13.80 -5 3 13 94.41 19.26 -13 5 -3 87.34 16.26 -5 -4 13 1.45 2.38 -5 4 13 -3.58 6.11 -13 5 -4 -5.74 4.23 -13 5 4 3.53 2.64 -5 -5 13 26.36 8.00 -13 5 -5 21.61 7.50 -13 5 5 29.72 9.55 -13 5 6 102.79 17.44 -5 -6 13 82.79 14.64 -13 -5 6 85.42 14.44 -13 5 7 150.65 21.74 -5 -7 13 115.07 17.00 -13 -5 7 103.89 16.35 -5 -8 13 5.41 4.22 -13 6 0 0.56 4.18 -6 0 13 0.75 3.07 -13 6 -1 3.47 3.48 -13 6 1 12.53 7.64 -6 1 13 8.96 5.57 -6 -1 13 0.85 2.18 -6 -2 13 -1.49 2.66 -13 6 -2 1.19 4.16 -13 6 2 3.53 4.49 -6 2 13 -1.48 3.03 -6 -3 13 0.94 2.16 -13 6 -3 -3.63 3.65 -6 3 13 1.76 3.05 -13 6 3 -1.61 3.05 -6 -4 13 4.03 3.51 -13 6 -4 7.29 4.59 -6 4 13 -3.17 4.02 -13 6 4 -2.44 4.21 -6 -5 13 3.37 3.28 -6 5 13 -0.31 3.87 -13 6 5 0.02 1.87 -6 -6 13 -1.01 2.26 -13 6 6 6.56 5.06 -6 -7 13 -0.51 1.66 -6 -8 13 -1.50 2.09 -9 -13 -6 5.30 5.45 -6 -9 13 2.96 2.70 -13 7 0 -4.99 6.18 -7 0 13 -17.37 7.73 -7 1 13 167.19 24.27 -7 -1 13 178.13 23.33 -13 7 -1 191.41 26.23 -13 7 1 224.32 30.09 -7 -2 13 -1.02 4.04 -13 7 -2 2.36 3.77 -13 7 2 7.09 5.45 -7 2 13 0.49 2.58 -7 -3 13 67.59 14.19 -13 7 3 88.67 18.99 -7 3 13 66.23 16.32 -7 -4 13 -4.01 3.82 -7 4 13 -6.66 5.51 -13 7 4 -0.64 2.87 -7 -5 13 113.32 18.43 -7 5 13 165.22 26.08 -13 7 5 143.80 22.87 -7 6 13 1.33 3.73 -7 -6 13 -3.14 4.92 -7 -13 -7 19.54 7.16 -7 -7 13 24.64 8.55 -8 -13 -7 12.33 5.74 8 -13 -7 15.77 7.05 -7 -8 13 4.09 3.36 -13 8 0 11.02 6.94 -8 0 13 -0.44 1.93 -13 8 1 7.02 6.30 -8 1 13 6.95 4.91 -8 -1 13 5.49 4.56 -8 -2 13 -5.56 4.65 -13 8 2 3.04 4.59 -8 2 13 -1.20 2.68 -8 -3 13 -0.99 2.52 -13 8 3 7.07 5.47 -8 3 13 -2.26 3.66 -8 -4 13 -1.04 4.76 -13 8 4 2.50 4.09 -8 4 13 1.27 2.40 -4 -13 -8 7.04 5.47 4 -13 -8 4.43 5.90 -5 -13 -8 13.73 6.14 -8 -5 13 9.46 5.62 -8 5 13 6.39 5.52 5 -13 -8 10.23 5.73 -8 -6 13 2.55 3.26 -8 -7 13 8.81 5.19 -8 -8 13 -1.40 2.19 -9 0 13 -3.31 5.54 -9 1 13 122.11 22.35 -9 -1 13 115.75 20.06 -9 -2 13 11.45 6.56 -9 2 13 17.27 8.41 -9 3 13 117.39 21.85 -9 -3 13 96.85 18.38 -13 9 3 155.68 25.77 -9 -4 13 -6.77 5.26 -9 4 13 -2.12 3.24 -9 -5 13 38.19 12.00 -9 -6 13 31.77 10.08 -10 0 13 -5.69 4.94 -10 -1 13 -1.00 2.61 -10 -2 13 0.55 2.40 -14 0 0 -4.58 3.79 -14 0 -1 -3.27 4.20 -14 0 1 1.73 2.70 -14 0 -2 41.18 10.78 -14 0 2 41.26 10.61 -14 0 -3 -1.60 1.99 -14 0 3 3.23 3.32 -14 0 -4 45.91 10.98 -14 0 4 81.10 15.38 -14 0 -5 -2.10 2.65 -14 0 5 -0.17 2.18 -14 0 6 35.71 10.43 -14 0 7 -3.83 4.36 -14 1 0 45.61 11.42 -14 -1 0 41.19 10.76 -14 1 -1 0.39 2.37 -14 1 1 1.10 2.66 -14 -1 1 4.41 3.42 -14 -1 -1 -1.22 2.45 -14 1 -2 22.73 8.09 -14 1 2 11.74 6.00 -14 -1 2 18.50 8.40 -14 -1 -2 18.71 7.14 -14 1 -3 0.88 2.15 -14 1 3 1.44 1.88 -14 -1 3 5.66 4.47 -14 -1 -3 9.78 4.84 -14 1 -4 8.99 5.08 -14 1 4 19.01 7.40 -14 -1 4 19.79 7.60 -14 -1 -4 15.87 6.36 -14 1 5 13.19 6.93 -14 -1 5 16.53 6.89 -14 -1 -5 18.17 6.80 -14 1 -5 13.05 5.68 -14 1 6 8.35 4.49 -14 -1 6 8.74 5.54 -14 2 0 51.31 12.20 -2 0 14 44.15 10.21 -14 -2 0 51.03 12.13 -14 2 1 -5.20 4.23 -2 1 14 5.46 3.82 -14 -2 1 1.23 2.49 -14 -2 -1 0.97 4.39 -14 2 -1 0.36 1.90 -2 -2 14 138.60 17.10 -14 2 -2 160.18 21.38 -14 2 2 186.52 23.39 -14 -2 2 201.99 24.18 -14 -2 -2 176.55 22.80 -14 2 3 6.75 4.66 -14 -2 3 -0.93 2.44 -14 -2 -3 2.97 3.21 -14 2 -3 -1.94 2.89 -14 2 4 93.36 16.67 -14 -2 4 71.07 14.70 -14 -2 -4 64.42 13.23 -14 2 -4 73.10 13.95 -14 -2 5 -2.39 3.91 -14 -2 -5 1.95 2.71 -14 2 -5 -1.26 1.94 -14 2 5 -0.60 2.07 -14 2 6 86.89 16.54 -14 -2 6 72.44 15.00 -3 0 14 4.69 3.77 -14 -3 0 6.88 4.11 -14 3 0 10.10 5.46 -3 1 14 13.16 6.04 -3 -1 14 11.64 5.70 -14 -3 1 11.39 5.71 -14 -3 -1 7.96 4.25 -14 3 -1 10.08 6.07 -14 3 1 14.28 7.50 -3 2 14 42.32 11.80 -14 -3 2 61.79 12.99 -14 -3 -2 54.66 12.38 -3 -2 14 51.99 10.96 -14 3 -2 48.79 11.78 -14 3 2 43.14 11.40 -14 -3 3 17.02 7.48 -14 -3 -3 14.59 5.93 -14 3 -3 5.11 2.63 -3 -3 14 8.72 4.72 -14 3 3 14.12 6.61 -14 -3 4 4.56 4.19 -14 -3 -4 2.50 3.12 -14 3 -4 6.09 4.52 -14 3 4 5.50 3.90 -14 -3 5 4.55 3.93 -14 -3 -5 5.38 4.43 -14 3 5 7.97 5.97 -14 -3 6 6.47 4.92 -14 -3 -6 -2.79 2.93 -14 3 6 6.17 4.74 -4 0 14 65.59 14.33 -14 4 0 75.13 16.43 -4 1 14 19.43 7.57 -4 -1 14 20.23 7.39 -14 4 -1 20.15 7.81 -14 4 1 14.52 7.68 -14 -4 2 86.80 15.44 -4 2 14 75.78 15.98 -14 4 -2 89.74 17.35 -14 4 2 83.34 17.12 -4 -2 14 74.93 13.88 -4 3 14 19.36 8.88 -14 4 -3 5.24 4.39 -14 -4 3 10.42 5.59 -14 4 3 9.79 5.38 -4 -3 14 12.14 5.30 -14 4 -4 111.38 17.84 -14 4 4 106.51 19.13 -4 -4 14 92.53 14.27 -14 -4 4 102.33 16.82 -14 -4 5 21.86 7.68 -14 4 5 27.41 10.47 -14 4 6 56.65 14.00 -14 5 0 19.27 8.84 -5 0 14 12.92 6.50 -5 1 14 7.20 5.94 -14 5 -1 4.75 4.77 -14 5 1 0.14 2.20 -5 -1 14 6.66 4.83 -5 2 14 3.69 4.16 -14 5 -2 -1.41 2.65 -14 5 2 8.55 6.61 -5 -2 14 5.17 1.81 -5 3 14 -5.39 4.65 -14 5 -3 4.14 4.92 -14 5 3 0.14 2.45 -5 -3 14 -0.59 2.33 -5 -4 14 17.07 6.71 -5 4 14 38.79 12.70 -14 5 -4 20.45 8.18 -14 5 4 37.03 11.02 -14 -5 4 23.00 7.87 -5 -5 14 2.69 2.95 -14 5 5 1.71 4.18 -14 6 0 37.87 12.70 -6 0 14 69.13 15.22 -14 6 -1 7.45 5.93 -14 6 1 2.91 4.02 -6 1 14 -3.83 4.19 -6 -1 14 0.37 4.69 -14 6 -2 88.79 19.08 -6 2 14 71.87 17.00 -14 6 2 104.42 20.41 -6 -2 14 55.82 12.87 -6 -3 14 0.51 1.59 -14 6 -3 -4.41 3.85 -14 6 3 2.59 3.74 -6 -4 14 45.14 11.14 -6 4 14 51.91 14.62 -14 6 4 59.33 14.80 -6 -5 14 4.54 4.69 -6 -6 14 53.66 12.38 -14 7 0 -4.19 4.65 -7 0 14 -2.29 3.33 -14 7 -1 10.17 8.21 -14 7 1 19.55 9.56 -7 1 14 6.51 6.19 -7 -1 14 7.85 4.91 -14 7 -2 21.59 9.11 -14 7 2 42.00 14.17 -7 2 14 20.40 9.11 -7 -2 14 19.88 8.11 -7 -3 14 8.33 5.22 -7 3 14 9.32 6.72 -14 7 3 7.47 5.78 -7 -4 14 1.87 6.34 -7 4 14 -5.17 4.93 -7 -5 14 16.24 7.14 -7 5 14 -0.93 2.81 -7 -6 14 -1.74 2.79 -8 0 14 197.91 28.54 -14 8 0 251.38 33.32 -8 1 14 -0.46 2.36 -8 -1 14 1.16 5.60 -8 2 14 85.88 19.24 -14 8 2 134.39 24.33 -8 -2 14 101.07 18.78 -8 -3 14 -2.87 3.54 -8 3 14 -20.48 9.56 -8 -4 14 71.09 15.49 -8 4 14 65.98 18.03 -8 -5 14 0.87 2.16 -8 -6 14 43.99 12.15 -9 0 14 -4.01 4.70 -9 1 14 0.33 2.32 -9 -1 14 -1.94 3.47 -9 -2 14 1.91 3.07 -9 -3 14 6.45 4.98 -15 0 0 7.43 6.38 -15 0 -1 -1.28 2.74 -15 0 1 -0.18 3.73 -15 0 -2 2.33 1.44 -15 0 2 4.02 3.39 -15 0 -3 -3.47 2.49 -15 0 3 -6.81 6.41 -15 0 -4 41.02 10.92 -15 0 4 42.92 11.98 -15 1 0 0.33 3.42 -15 -1 0 1.95 2.81 -15 1 -1 70.86 15.08 -15 1 1 100.16 18.03 -15 -1 1 84.67 16.53 -15 -1 -1 87.31 16.71 -15 1 -2 -0.19 4.00 -15 1 2 0.64 2.43 -15 -1 2 1.12 4.03 -15 -1 -2 -3.08 3.58 -15 1 -3 103.34 17.74 -15 1 3 107.90 18.88 -15 -1 3 127.11 20.25 -15 -1 -3 114.37 18.78 -15 1 4 1.94 2.55 -15 -1 -4 12.25 6.06 -15 -1 4 2.56 3.61 -15 1 -4 7.96 5.63 -15 -2 0 -1.80 2.89 -15 2 0 0.47 2.08 -15 -2 1 -6.58 5.00 -15 -2 -1 -8.51 5.56 -15 2 -1 -2.10 4.00 -15 2 1 6.05 4.49 -15 -2 2 5.55 4.64 -15 -2 -2 -0.42 2.32 -15 2 -2 4.50 4.15 -15 2 2 5.05 4.41 -15 -2 3 4.91 3.83 -15 -2 -3 6.97 5.65 -15 2 -3 1.32 3.48 -15 2 3 16.59 7.67 -15 -2 4 22.99 8.43 -15 -2 -4 12.51 5.66 -15 2 -4 14.76 6.39 -15 2 4 8.09 5.62 -15 -2 -5 -1.73 2.47 -15 -3 0 -3.54 4.24 -15 3 0 4.45 3.58 -15 3 -1 131.49 21.95 -15 3 1 155.15 23.43 -15 -3 1 143.91 21.88 -15 -3 -1 136.40 21.35 -15 -3 2 0.80 2.43 -15 -3 -2 8.65 6.55 -15 3 -2 4.73 4.90 -15 3 2 12.66 7.12 -15 3 -3 155.65 23.33 -15 3 3 171.87 24.48 -15 -3 3 164.48 23.23 -15 -3 -3 135.87 20.68 -15 -3 4 3.36 3.63 -15 -3 -4 4.51 4.97 -15 3 4 6.69 5.68 -15 -3 -5 32.39 9.70 -4 0 15 2.71 3.28 -15 -4 0 2.76 3.10 -15 4 0 -1.26 3.39 -4 1 15 14.31 6.85 -15 -4 1 20.11 7.81 -15 4 -1 29.79 11.10 -15 -4 -1 21.39 8.20 -15 4 1 16.39 8.28 -4 2 15 -2.05 3.19 -15 -4 2 -0.99 2.49 -15 4 -2 5.41 4.73 -15 -4 -2 -0.52 2.38 -15 -4 3 15.51 6.58 -15 4 -3 16.56 7.63 -15 -4 -3 21.42 7.85 -15 4 3 13.83 7.59 -15 -4 -4 0.38 1.89 -15 4 4 13.19 7.50 -15 -4 -5 -0.93 2.06 -5 0 15 -0.41 2.04 -15 5 0 5.02 5.44 -5 1 15 36.22 11.67 -15 5 -1 45.50 13.81 -15 5 1 50.34 14.63 -5 -1 15 43.37 11.88 -5 2 15 -2.02 3.46 -15 5 -2 1.36 2.77 -15 5 2 -5.49 4.89 -15 -5 2 -9.67 5.53 -5 3 15 22.38 9.71 -15 5 -3 26.55 9.71 -15 5 3 45.16 13.63 -15 6 0 0.84 3.05 -6 0 15 2.22 3.19 -15 6 -1 3.74 4.31 -6 1 15 9.00 5.96 -15 6 1 9.62 7.65 -6 -1 15 9.08 7.80 -6 2 15 -3.29 4.12 -15 6 2 -3.92 4.54 -6 -2 15 3.57 3.68 -6 3 15 22.84 9.80 -6 4 15 3.21 4.20 -15 7 0 -17.57 9.10 -7 0 15 -4.20 4.38 -15 7 -1 46.34 14.68 -15 7 1 70.47 18.91 -7 1 15 45.56 13.96 -7 -1 15 47.19 14.04 -15 7 -2 -5.50 5.05 -7 2 15 -5.54 5.30 -7 -2 15 -6.13 4.93 -7 3 15 68.61 17.90 -7 -3 15 52.85 13.17 -7 4 15 26.26 11.10 -15 8 0 3.99 5.77 -8 0 15 11.78 7.07 -8 1 15 0.33 1.60 -8 -1 15 4.29 4.27 -8 2 15 5.82 5.43 -8 -2 15 -2.04 2.87 -16 0 0 49.62 13.56 -16 0 -1 1.18 3.39 -16 0 1 -1.45 3.06 -16 0 -2 148.87 23.02 -16 0 2 156.29 24.10 -16 0 -3 -3.51 3.78 -16 1 0 11.95 6.24 -16 -1 0 27.95 10.19 -16 1 -1 6.65 3.63 -16 1 1 6.25 5.11 -16 -1 -1 8.14 4.76 -16 -1 1 13.67 7.22 -16 1 -2 -2.95 3.67 -16 1 2 2.09 3.45 -16 -1 -2 3.76 5.17 -16 -1 2 -3.25 5.65 -16 -1 -3 4.92 4.30 -16 1 -3 1.75 2.95 -16 2 0 188.71 26.79 -16 -2 0 176.65 25.36 -16 -2 1 -7.10 5.43 -16 -2 -1 3.96 4.15 -16 2 -1 10.58 6.37 -16 2 1 5.09 5.72 -16 2 -2 117.51 21.18 -16 2 2 139.53 23.12 -16 -2 -2 115.40 20.09 -16 -2 -3 5.02 4.93 -16 2 -3 -9.76 5.96 -16 -2 -4 102.90 18.50 -16 -3 0 9.94 6.23 -16 3 0 -0.37 5.38 -16 -3 1 -8.26 5.71 -16 -3 -1 -1.26 4.23 -16 3 -1 -7.69 5.87 -16 3 1 8.94 4.92 -16 -3 -2 -5.09 4.58 -16 3 -2 6.76 5.59 -16 3 2 -7.05 5.70 -16 -3 -3 -10.81 6.42 -16 -3 -4 12.68 6.48 -16 -4 0 59.52 14.66 -16 4 0 55.12 15.00 -16 -4 -1 -4.97 4.51 -16 4 -1 1.85 3.57 -16 4 1 -12.49 7.70 -16 -4 -2 81.58 17.36 -16 4 -2 94.06 19.33 -16 -4 -3 6.80 5.04 -16 -4 -4 29.49 10.41 -16 5 0 8.18 6.10 -16 5 -1 12.83 7.85 -16 5 1 6.09 5.60 -16 5 -2 7.38 5.90 -16 -5 -2 10.60 6.31 -16 -5 -3 -2.68 3.65 -16 6 0 36.79 13.49 -16 6 -1 -8.97 6.77 -17 0 -1 -4.05 5.40 -17 0 -2 3.00 3.63 -17 -1 -1 42.10 12.70 -17 1 -1 44.52 13.02 -17 -1 -2 0.38 1.78 -17 1 -2 2.83 3.61 -17 2 -1 4.13 4.64 -17 -2 -2 8.48 5.94 -17 3 -1 63.69 17.34 0 0 0 0.00 0.00 TITL YT1-48A_auto in Pa-3 REM Pa-3 (#205 in standard setting) CELL 0.71073 12.425937 12.425937 12.425937 90.0000 90.0000 90.0000 ZERR 8.00 0.000931 0.000931 0.000931 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SYMM z, x, y SYMM z+1/2,-x+1/2,-y SYMM -z+1/2,-x, y+1/2 SYMM -z, x+1/2,-y+1/2 SYMM y, z, x SYMM -y, z+1/2,-x+1/2 SYMM y+1/2,-z+1/2,-x SYMM -y+1/2,-z, x+1/2 SFAC C H N O UNIT 88.00 80.00 8.00 8.00 REM CrysAlisPro recorded range (K): Min=297.6; max=297.8; aver:297.7 TEMP 25 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 11784 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.861 _oxdiff_exptl_absorpt_empirical_full_min 0.466