data_smz_fiirt_a _audit_creation_method SHELXL-2014/6 _chemical_name_systematic ' 4-amino-N-(4-methylpyrimidin-2-yl) ' _chemical_name_common ' Sulfamerazine ' _chemical_melting_point ? _chemical_formula_moiety 'C11 H12 N4 O2 S' _chemical_formula_sum 'C11 H12 N4 O2 S' _chemical_formula_weight 352.41 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' 'N' 'N' 0.0061 0.0033 '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' _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _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. ; 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' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 9.1349(3) _cell_length_b 11.6868(4) _cell_length_c 22.8660(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2441.12(14) _cell_formula_units_Z 6 _cell_measurement_temperature 298.0(1) _cell_measurement_reflns_used 5634 _cell_measurement_theta_min 3.9060 _cell_measurement_theta_max 28.1230 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.438 _exptl_crystal_F_000 1104 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_absorpt_coefficient_mu 0.265 _shelx_estimated_absorpt_T_min 0.879 _shelx_estimated_absorpt_T_max 0.949 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.93549 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; crysalispro, agilent technologies, version 1.171.37.31 (release 14-01-2014 crysalis171 .net) (compiled jan 14 2014,18:38:05) empirical absorption correction using spherical harmonics, implemented in scale3 abspack scaling algorithm. ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 298.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.1048 _diffrn_reflns_number 21559 _diffrn_reflns_av_unetI/netI 0.0222 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.967 _diffrn_reflns_theta_max 29.194 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.919 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.919 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.919 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 3040 _reflns_number_gt 2374 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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. ; _computing_data_collection ; 'Tue Dec 02 18:02:36 2014' ; _computing_cell_refinement ; 'Tue Dec 02 18:02:36 2014' ; _computing_data_reduction ; 'Tue Dec 02 18:02:36 2014' ; _computing_structure_solution 'SHELXT' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics 'OSCAIL' _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+1.4827P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 3040 _refine_ls_number_parameters 176 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0597 _refine_ls_R_factor_gt 0.0430 _refine_ls_wR_factor_ref 0.1136 _refine_ls_wR_factor_gt 0.1031 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 S1 S 0.33324(5) 0.34684(4) 0.38982(2) 0.03616(14) Uani 1 1 d . . . . . O2 O 0.19861(14) 0.39730(13) 0.40954(6) 0.0451(3) Uani 1 1 d . . . . . O1 O 0.34289(17) 0.22543(11) 0.38628(6) 0.0494(4) Uani 1 1 d . . . . . N4 N 0.66596(17) 0.42642(14) 0.48540(7) 0.0404(4) Uani 1 1 d . . . . . N3 N 0.65546(18) 0.28651(14) 0.40935(8) 0.0421(4) Uani 1 1 d . . . . . N2 N 0.45154(18) 0.39466(15) 0.43771(7) 0.0392(4) Uani 1 1 d . . . . . N1 N 0.4576(3) 0.5332(2) 0.15568(9) 0.0593(6) Uani 1 1 d . . . . . C1 C 0.3771(2) 0.40463(16) 0.32203(8) 0.0366(4) Uani 1 1 d . . . . . C2 C 0.4496(3) 0.33917(19) 0.28066(10) 0.0505(5) Uani 1 1 d . . . . . H2 H 0.4787 0.2650 0.2898 0.066 Uiso 1 1 calc R U . . . C3 C 0.4786(3) 0.38339(18) 0.22621(10) 0.0529(6) Uani 1 1 d . . . . . H3 H 0.5288 0.3391 0.1990 0.069 Uiso 1 1 calc R U . . . C4 C 0.4342(2) 0.49360(17) 0.21105(9) 0.0435(5) Uani 1 1 d . . . . . C5 C 0.3620(2) 0.55901(16) 0.25356(10) 0.0457(5) Uani 1 1 d . . . . . H5 H 0.3322 0.6331 0.2446 0.059 Uiso 1 1 calc R U . . . C6 C 0.3347(2) 0.51524(16) 0.30832(9) 0.0413(4) Uani 1 1 d . . . . . H6 H 0.2877 0.5600 0.3362 0.054 Uiso 1 1 calc R U . . . C7 C 0.5979(2) 0.36662(15) 0.44353(8) 0.0349(4) Uani 1 1 d . . . . . C8 C 0.8072(2) 0.4015(2) 0.49264(10) 0.0481(5) Uani 1 1 d . . . . . H8 H 0.8596 0.4410 0.5211 0.063 Uiso 1 1 calc R U . . . C9 C 0.8781(2) 0.3209(2) 0.46033(10) 0.0491(5) Uani 1 1 d . . . . . H9 H 0.9768 0.3052 0.4663 0.064 Uiso 1 1 calc R U . . . C10 C 0.7986(2) 0.26345(17) 0.41841(9) 0.0449(5) Uani 1 1 d . . . . . C11 C 0.8655(3) 0.1709(2) 0.38212(13) 0.0674(7) Uani 1 1 d . . . . . H11A H 0.8204 0.0991 0.3915 0.088 Uiso 1 1 calc R U . . . H11B H 0.9686 0.1667 0.3901 0.088 Uiso 1 1 calc R U . . . H11C H 0.8507 0.1876 0.3414 0.088 Uiso 1 1 calc R U . . . H1N2 H 0.419(3) 0.445(2) 0.4591(11) 0.051(7) Uiso 1 1 d . . . . . H1N1 H 0.516(3) 0.494(2) 0.1348(13) 0.066(8) Uiso 1 1 d . . . . . H2N1 H 0.448(3) 0.603(3) 0.1484(13) 0.078(10) Uiso 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 S1 0.0364(3) 0.0391(3) 0.0330(2) -0.00329(18) -0.00036(18) -0.00455(18) O2 0.0334(7) 0.0625(9) 0.0394(8) -0.0026(7) 0.0009(6) -0.0033(6) O1 0.0657(10) 0.0378(8) 0.0446(8) -0.0019(6) -0.0003(7) -0.0103(7) N4 0.0350(8) 0.0478(9) 0.0384(9) -0.0034(7) -0.0033(7) 0.0036(7) N3 0.0426(9) 0.0430(9) 0.0408(9) -0.0020(7) 0.0035(7) 0.0067(7) N2 0.0347(9) 0.0439(9) 0.0391(9) -0.0129(7) -0.0033(7) 0.0048(7) N1 0.0780(15) 0.0533(12) 0.0465(12) 0.0079(9) 0.0199(10) 0.0036(11) C1 0.0375(10) 0.0380(9) 0.0344(9) -0.0035(7) 0.0006(7) -0.0020(7) C2 0.0633(14) 0.0423(11) 0.0458(12) 0.0012(9) 0.0104(10) 0.0127(10) C3 0.0666(15) 0.0472(12) 0.0450(12) -0.0025(9) 0.0189(11) 0.0107(10) C4 0.0465(11) 0.0441(11) 0.0400(11) 0.0001(8) 0.0069(8) -0.0058(8) C5 0.0561(12) 0.0334(9) 0.0476(11) 0.0008(9) 0.0083(9) 0.0002(8) C6 0.0462(11) 0.0357(9) 0.0422(10) -0.0074(8) 0.0088(8) -0.0018(8) C7 0.0363(9) 0.0364(9) 0.0322(9) 0.0025(7) 0.0019(7) 0.0012(7) C8 0.0399(11) 0.0608(13) 0.0436(12) 0.0004(10) -0.0053(9) 0.0023(9) C9 0.0352(11) 0.0624(13) 0.0496(12) 0.0096(10) 0.0020(9) 0.0087(9) C10 0.0440(11) 0.0455(11) 0.0451(11) 0.0085(9) 0.0110(9) 0.0093(9) C11 0.0614(16) 0.0637(15) 0.0769(18) -0.0072(13) 0.0161(13) 0.0199(12) _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 S1 O2 1.4365(14) . ? S1 O1 1.4239(14) . ? S1 N2 1.6369(16) . ? S1 C1 1.7374(19) . ? N4 C8 1.333(3) . ? N4 C7 1.339(2) . ? N3 C7 1.328(2) . ? N3 C10 1.351(3) . ? N2 C7 1.383(2) . ? N2 H1N2 0.82(2) . ? N1 C4 1.365(3) . ? N1 H1N1 0.85(3) . ? N1 H2N1 0.83(3) . ? C1 C2 1.385(3) . ? C1 C6 1.385(3) . ? C2 C3 1.374(3) . ? C2 H2 0.9300 . ? C3 C4 1.394(3) . ? C3 H3 0.9300 . ? C4 C5 1.401(3) . ? C5 C6 1.375(3) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.361(3) . ? C8 H8 0.9300 . ? C9 C10 1.378(3) . ? C9 H9 0.9300 . ? C10 C11 1.494(3) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 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 O2 S1 O1 118.68(9) . . ? O2 S1 N2 102.42(9) . . ? O1 S1 N2 109.71(9) . . ? O2 S1 C1 108.52(9) . . ? O1 S1 C1 108.81(9) . . ? N2 S1 C1 108.18(9) . . ? C8 N4 C7 115.13(18) . . ? C7 N3 C10 115.70(18) . . ? C7 N2 S1 128.44(14) . . ? C7 N2 H1N2 117.6(17) . . ? S1 N2 H1N2 113.8(17) . . ? C4 N1 H1N1 115.9(19) . . ? C4 N1 H2N1 120(2) . . ? H1N1 N1 H2N1 119(3) . . ? C2 C1 C6 119.62(18) . . ? C2 C1 S1 120.32(15) . . ? C6 C1 S1 120.02(15) . . ? C3 C2 C1 120.24(19) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C2 C3 C4 121.10(19) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? N1 C4 C5 122.2(2) . . ? N1 C4 C3 119.9(2) . . ? C5 C4 C3 117.93(19) . . ? C6 C5 C4 120.93(18) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C6 C1 120.16(18) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? N3 C7 N4 127.21(18) . . ? N3 C7 N2 119.57(17) . . ? N4 C7 N2 113.22(16) . . ? N4 C8 C9 123.0(2) . . ? N4 C8 H8 118.5 . . ? C9 C8 H8 118.5 . . ? C8 C9 C10 117.6(2) . . ? C8 C9 H9 121.2 . . ? C10 C9 H9 121.2 . . ? N3 C10 C9 121.34(19) . . ? N3 C10 C11 117.1(2) . . ? C9 C10 C11 121.6(2) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 S1 N2 C7 174.21(17) . . . . ? O1 S1 N2 C7 47.3(2) . . . . ? C1 S1 N2 C7 -71.29(19) . . . . ? O2 S1 C1 C2 -147.46(18) . . . . ? O1 S1 C1 C2 -17.0(2) . . . . ? N2 S1 C1 C2 102.13(19) . . . . ? O2 S1 C1 C6 30.13(19) . . . . ? O1 S1 C1 C6 160.58(16) . . . . ? N2 S1 C1 C6 -80.28(18) . . . . ? C6 C1 C2 C3 -0.4(3) . . . . ? S1 C1 C2 C3 177.24(18) . . . . ? C1 C2 C3 C4 -1.0(4) . . . . ? C2 C3 C4 N1 -176.5(2) . . . . ? C2 C3 C4 C5 1.5(3) . . . . ? N1 C4 C5 C6 177.4(2) . . . . ? C3 C4 C5 C6 -0.6(3) . . . . ? C4 C5 C6 C1 -0.7(3) . . . . ? C2 C1 C6 C5 1.2(3) . . . . ? S1 C1 C6 C5 -176.37(16) . . . . ? C10 N3 C7 N4 0.2(3) . . . . ? C10 N3 C7 N2 -179.22(17) . . . . ? C8 N4 C7 N3 0.2(3) . . . . ? C8 N4 C7 N2 179.66(18) . . . . ? S1 N2 C7 N3 -4.1(3) . . . . ? S1 N2 C7 N4 176.37(15) . . . . ? C7 N4 C8 C9 -0.3(3) . . . . ? N4 C8 C9 C10 0.1(3) . . . . ? C7 N3 C10 C9 -0.5(3) . . . . ? C7 N3 C10 C11 177.95(19) . . . . ? C8 C9 C10 N3 0.4(3) . . . . ? C8 C9 C10 C11 -178.0(2) . . . . ? _refine_diff_density_max 0.226 _refine_diff_density_min -0.379 _refine_diff_density_rms 0.050 _shelxl_version_number 2014/6 _shelx_res_file ; TITL smz_fiirt_a.res in Pbca REM Old TITL smz_fiiRT in Pbca REM SHELXT solution in Pbca REM R1 0.127, Rweak 0.397, Alpha 0.027, Orientation as input REM Formula found by SHELXT: C12 N3 O2 S CELL 0.71073 9.1349 11.6868 22.8660 90.000 90.000 90.000 ZERR 6.000 0.0003 0.0004 0.0008 0.000 0.000 0.000 REM SG 61 8 8 Pbca P21/b21/c21/a PGmmm Orthorhombic LATT 1 REM SG ASUN 1 .5 .5 .5 REM SG ORGN at Inv.cen. SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O S UNIT 88 96 32 16 8 FMAP 2 PLAN -32 BOND $H L.S. 12 SIZE 0.50 0.40 0.20 ACTA CONF HTAB LIST 4 WGHT 0.046300 1.482700 FVAR 0.56597 S1 5 0.333236 0.346840 0.389817 11.00000 0.03641 0.03908 = 0.03298 -0.00329 -0.00036 -0.00455 O2 4 0.198608 0.397301 0.409537 11.00000 0.03338 0.06253 = 0.03944 -0.00258 0.00091 -0.00328 O1 4 0.342889 0.225433 0.386282 11.00000 0.06568 0.03782 = 0.04461 -0.00191 -0.00028 -0.01031 N4 3 0.665957 0.426424 0.485397 11.00000 0.03498 0.04775 = 0.03844 -0.00343 -0.00326 0.00358 N3 3 0.655459 0.286506 0.409347 11.00000 0.04261 0.04301 = 0.04082 -0.00198 0.00348 0.00669 N2 3 0.451536 0.394658 0.437712 11.00000 0.03466 0.04390 = 0.03915 -0.01293 -0.00328 0.00481 N1 3 0.457643 0.533172 0.155677 11.00000 0.07803 0.05330 = 0.04645 0.00789 0.01991 0.00360 C1 1 0.377056 0.404631 0.322034 11.00000 0.03751 0.03799 = 0.03438 -0.00346 0.00057 -0.00196 C2 1 0.449565 0.339173 0.280656 11.00000 0.06327 0.04232 = 0.04579 0.00122 0.01040 0.01274 AFIX 43 H2 2 0.478674 0.265031 0.289768 11.00000 -1.30000 AFIX 0 C3 1 0.478630 0.383394 0.226206 11.00000 0.06665 0.04717 = 0.04502 -0.00247 0.01889 0.01070 AFIX 43 H3 2 0.528773 0.339070 0.199008 11.00000 -1.30000 AFIX 0 C4 1 0.434210 0.493601 0.211045 11.00000 0.04654 0.04408 = 0.03997 0.00013 0.00691 -0.00579 C5 1 0.362034 0.559009 0.253559 11.00000 0.05614 0.03341 = 0.04763 0.00085 0.00826 0.00018 AFIX 43 H5 2 0.332190 0.633052 0.244620 11.00000 -1.30000 AFIX 0 C6 1 0.334713 0.515240 0.308321 11.00000 0.04616 0.03568 = 0.04217 -0.00736 0.00884 -0.00183 AFIX 43 H6 2 0.287698 0.560014 0.336209 11.00000 -1.30000 AFIX 0 C7 1 0.597853 0.366617 0.443529 11.00000 0.03626 0.03638 = 0.03217 0.00253 0.00190 0.00119 C8 1 0.807169 0.401529 0.492641 11.00000 0.03987 0.06083 = 0.04363 0.00043 -0.00530 0.00227 AFIX 43 H8 2 0.859618 0.441013 0.521065 11.00000 -1.30000 AFIX 0 C9 1 0.878142 0.320936 0.460330 11.00000 0.03521 0.06245 = 0.04962 0.00956 0.00200 0.00874 AFIX 43 H9 2 0.976811 0.305242 0.466336 11.00000 -1.30000 AFIX 0 C10 1 0.798573 0.263452 0.418413 11.00000 0.04398 0.04549 = 0.04512 0.00846 0.01101 0.00931 C11 1 0.865544 0.170939 0.382117 11.00000 0.06145 0.06372 = 0.07691 -0.00725 0.01613 0.01988 AFIX 137 H11A 2 0.820400 0.099062 0.391488 11.00000 -1.30000 H11B 2 0.968574 0.166680 0.390101 11.00000 -1.30000 H11C 2 0.850691 0.187628 0.341439 11.00000 -1.30000 AFIX 0 H1N2 2 0.418982 0.444654 0.459075 11.00000 0.05077 H1N1 2 0.515719 0.493895 0.134817 11.00000 0.06650 H2N1 2 0.448096 0.602577 0.148448 11.00000 0.07836 HKLF 4 REM smz_fiirt_a.res in Pbca REM R1 = 0.0430 for 2374 Fo > 4sig(Fo) and 0.0597 for all 3040 data REM 176 parameters refined using 0 restraints END WGHT 0.0459 0.9887 REM Instructions for potential hydrogen bonds EQIV $1 -x+1/2, y+1/2, z HTAB C6 O1_$1 EQIV $2 -x+1, -y+1, -z+1 HTAB C8 O2_$2 EQIV $3 x+1, y, z HTAB C9 O2_$3 HTAB N2 N4_$2 EQIV $4 x+1/2, y, -z+1/2 HTAB N1 O2_$4 EQIV $5 -x+1, y+1/2, -z+1/2 HTAB N1 O1_$5 HTAB N1 N3_$5 REM Highest difference peak 0.226, deepest hole -0.379, 1-sigma level 0.050 Q1 1 0.3701 0.3787 0.3497 11.00000 0.05 0.23 Q2 1 0.3731 0.4571 0.3195 11.00000 0.05 0.21 Q3 1 0.4533 0.4454 0.2202 11.00000 0.05 0.18 Q4 1 0.3425 0.4433 0.3111 11.00000 0.05 0.17 Q5 1 0.3432 0.1938 0.3610 11.00000 0.05 0.16 Q6 1 0.6359 0.3464 0.4136 11.00000 0.05 0.16 Q7 1 0.3916 0.5168 0.2284 11.00000 0.05 0.16 Q8 1 0.3827 0.3655 0.2992 11.00000 0.05 0.16 Q9 1 0.8515 0.4772 0.5194 11.00000 0.05 0.15 Q10 1 0.8374 0.4087 0.5494 11.00000 0.05 0.15 Q11 1 0.8358 0.2665 0.4499 11.00000 0.05 0.15 Q12 1 0.8579 0.4490 0.5492 11.00000 0.05 0.15 Q13 1 0.4760 0.3813 0.3171 11.00000 0.05 0.14 Q14 1 0.3215 0.5157 0.2779 11.00000 0.05 0.14 Q15 1 0.8570 0.3239 0.4320 11.00000 0.05 0.14 Q16 1 0.7080 0.2754 0.4186 11.00000 0.05 0.14 Q17 1 0.5232 0.6016 0.1685 11.00000 0.05 0.14 Q18 1 0.2636 0.3761 0.4221 11.00000 0.05 0.13 Q19 1 0.4151 0.5003 0.1835 11.00000 0.05 0.13 Q20 1 0.3848 0.5392 0.2851 11.00000 0.05 0.13 Q21 1 0.3681 0.2713 0.3979 11.00000 0.05 0.13 Q22 1 0.5938 0.5278 0.1519 11.00000 0.05 0.13 Q23 1 0.6347 0.3820 0.4693 11.00000 0.05 0.13 Q24 1 0.6500 0.4179 0.4510 11.00000 0.05 0.13 Q25 1 0.4881 0.5222 0.1921 11.00000 0.05 0.13 Q26 1 0.8276 0.6188 0.4783 11.00000 0.05 0.13 Q27 1 0.2470 0.3826 0.4030 11.00000 0.05 0.13 Q28 1 0.5498 0.2952 0.3053 11.00000 0.05 0.13 Q29 1 0.2843 0.2249 0.3534 11.00000 0.05 0.13 Q30 1 0.2070 0.5182 0.3441 11.00000 0.05 0.13 Q31 1 0.4332 0.3578 0.2502 11.00000 0.05 0.12 Q32 1 0.9165 0.6238 0.4727 11.00000 0.05 0.12 ; _shelx_res_checksum 89694 _shelx_hkl_file ; 0 0 -4 2414.35 18.48 0 0 5 5.83 2.64 0 0 -5 4.93 1.56 0 0 6 7077.27 39.30 0 0 -6 7267.18 39.55 0 0 -7 15.78 2.84 0 0 7 21.90 4.74 0 0 8 958.28 16.89 0 0 -8 999.94 16.93 0 0 -9 7.41 2.51 0 0 -9 8.94 2.53 0 0 9 14.12 4.86 0 0 10 4964.15 42.86 0 0 -10 4982.81 45.65 0 0 -10 5196.81 42.98 0 0 11 122.25 8.10 0 0 -11 152.03 9.78 0 0 12 16.30 3.20 0 0 -12 7.21 2.42 0 0 -13 0.76 3.73 0 0 13 2.07 2.64 0 0 -14 829.96 22.01 0 0 -15 19.43 4.67 0 0 -16 24.15 4.42 0 0 -17 9.68 5.56 0 0 -18 1285.76 32.01 0 0 -19 43.54 7.09 0 0 -20 112.88 10.23 0 0 -21 2.25 3.90 0 0 -22 154.02 12.76 0 0 -23 3.34 3.82 0 0 -24 72.49 9.53 0 0 -25 2.45 3.57 0 0 -26 22.92 6.41 0 0 -27 1.62 4.17 0 0 -28 40.48 8.11 0 0 -29 9.85 5.49 0 1 4 0.18 0.72 0 1 4 1.37 1.21 0 1 -4 1.15 1.05 0 -1 -4 0.79 0.86 0 -1 -4 1.03 0.94 0 -1 4 0.28 0.94 0 -1 5 0.88 1.26 0 -1 -5 1.51 1.14 0 1 -5 1.36 1.25 0 -1 -5 0.33 1.13 0 1 5 0.51 1.41 0 1 5 0.18 0.96 0 -1 -6 1.55 1.61 0 -1 -6 0.32 0.96 0 -1 6 2.27 1.53 0 1 -6 1.69 1.17 0 1 6 0.95 1.66 0 -1 -6 0.54 1.28 0 -1 7 0.31 1.59 0 -1 -7 0.27 1.01 0 -1 -7 1.10 1.35 0 -1 -7 1.07 1.16 0 1 7 -0.63 2.02 0 1 -7 2.20 1.69 0 -1 -8 1.66 1.21 0 -1 8 0.05 1.53 0 1 -8 0.88 1.41 0 -1 -8 1.49 1.20 0 -1 -8 0.23 1.56 0 -1 -9 0.42 1.69 0 -1 9 0.53 1.69 0 1 -9 0.05 1.02 0 -1 -9 1.19 1.03 0 -1 10 -1.24 1.88 0 -1 -10 0.18 1.79 0 -1 -10 0.92 1.11 0 -1 -11 -1.17 2.01 0 -1 -11 1.06 1.45 0 -1 11 0.29 1.98 0 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9999.00 46.05 0 -2 3 9769.34 44.58 0 -2 -3 9851.04 45.10 0 -2 -3 9766.68 37.26 0 2 3 9617.97 37.18 0 -2 -3 9726.66 46.33 0 -2 -3 9843.28 27.97 0 2 4 8128.54 37.20 0 -2 -4 8210.31 37.16 0 2 4 7989.43 44.58 0 -2 -4 8250.87 45.20 0 2 -4 8323.85 44.42 0 -2 -4 8152.14 43.15 0 -2 4 8098.14 43.98 0 -2 -5 8170.91 40.50 0 2 5 8012.55 47.57 0 2 -5 8447.83 47.63 0 -2 -5 8199.28 45.44 0 -2 5 8348.14 47.20 0 2 5 8130.54 40.31 0 -2 -5 8166.37 48.10 0 -2 5 7985.72 28.57 0 -2 -6 7690.25 46.08 0 -2 -6 7881.67 50.08 0 -2 6 7787.29 48.69 0 2 6 7833.58 49.95 0 -2 6 7819.55 27.72 0 -2 -6 7932.37 43.25 0 2 6 7887.18 42.99 0 2 -6 8031.17 49.04 0 -2 -7 59.54 4.20 0 -2 -7 55.86 4.54 0 2 7 55.43 3.99 0 2 7 59.34 5.03 0 2 -7 62.06 4.66 0 -2 7 55.37 4.77 0 2 -8 570.16 14.41 0 2 8 564.81 13.24 0 -2 8 538.71 14.56 0 -2 -8 572.85 13.30 0 2 8 582.88 15.31 0 -2 -8 569.29 14.95 0 -2 -9 1661.62 24.14 0 -2 9 1714.17 26.43 0 2 9 1778.45 28.04 0 -2 -9 1705.09 22.03 0 -2 -10 913.33 19.14 0 -2 10 892.29 20.18 0 2 10 934.83 21.38 0 2 -10 885.73 10.36 0 -2 -10 901.13 16.92 0 -2 11 1275.31 25.17 0 2 -11 1243.65 12.83 0 -2 -11 1285.20 23.73 0 2 11 1309.63 26.49 0 -2 -11 1290.62 21.28 0 -2 -12 578.06 14.93 0 -2 -12 609.73 16.99 0 2 -12 559.28 8.89 0 -2 12 536.98 17.26 0 -2 13 135.95 9.35 0 2 -13 135.89 4.61 0 -2 -13 153.36 9.36 0 -2 14 587.82 19.07 0 -2 -14 608.74 18.50 0 2 -14 580.34 9.70 0 2 -15 10.86 1.56 0 -2 15 18.78 4.48 0 -2 -15 19.44 4.92 0 -2 16 59.91 7.34 0 -2 -16 63.90 6.93 0 2 -16 58.44 3.30 0 2 -17 431.18 8.97 0 -2 -17 454.70 18.07 0 -2 17 462.10 18.75 0 -2 -18 205.38 13.13 0 -2 18 203.41 13.04 0 -2 19 568.27 22.35 0 2 -19 559.06 22.95 0 -2 -19 591.38 22.04 0 -2 20 72.29 8.62 0 -2 -20 71.04 9.05 0 2 -20 72.85 9.38 0 -2 21 72.10 8.71 0 2 -21 72.35 9.11 0 -2 -21 78.76 9.03 0 2 -22 7.25 3.87 0 -2 -22 10.88 4.85 0 2 -23 355.57 20.40 0 -2 -23 330.30 18.78 0 2 -24 13.37 5.61 0 -2 -24 10.04 3.82 0 -2 -24 15.99 5.48 0 -2 -25 5.63 4.11 0 2 -25 8.51 4.60 0 -2 -26 61.48 9.05 0 2 -26 65.31 9.80 0 2 -27 3.08 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1.55 0 -3 6 -0.16 1.84 0 -3 7 0.76 0.93 0 -3 7 -0.56 1.94 0 3 7 1.71 2.30 0 -3 -7 1.36 2.19 0 -3 -7 0.67 1.44 0 3 7 0.29 1.06 0 3 8 -0.20 0.99 0 -3 8 0.74 2.37 0 -3 -8 -1.79 1.88 0 3 8 0.27 2.06 0 -3 -8 -1.90 2.18 0 -3 8 1.40 0.74 0 -3 -9 -1.30 2.52 0 -3 9 -1.80 2.86 0 3 9 -0.19 1.04 0 3 9 -1.39 2.06 0 -3 -9 -0.59 1.95 0 3 10 1.71 2.60 0 -3 -10 -1.04 2.23 0 -3 -10 -0.88 2.46 0 -3 10 -1.42 2.62 0 -3 11 0.24 2.30 0 -3 -11 -2.73 2.92 0 -3 -11 -2.45 2.35 0 3 11 -1.21 2.44 0 -3 -11 -0.76 1.17 0 -3 -12 -2.62 2.63 0 -3 12 -1.09 3.05 0 3 12 -0.95 2.39 0 -3 -12 -0.89 1.10 0 -3 -12 -2.23 2.88 0 -3 -13 -4.72 2.98 0 -3 13 1.34 2.71 0 -3 -13 -1.31 2.80 0 3 13 0.94 2.13 0 -3 -14 -2.63 2.71 0 -3 -14 -0.51 3.02 0 3 14 1.71 2.52 0 -3 14 0.20 2.40 0 -3 -15 -3.09 3.40 0 -3 15 3.06 2.76 0 -3 -15 -2.20 3.10 0 -3 -16 -2.56 3.32 0 -3 16 -0.71 3.29 0 -3 -16 -2.78 3.59 0 -3 -17 -6.82 4.19 0 -3 17 0.52 2.95 0 -3 -17 -4.19 3.23 0 -3 -18 -3.19 4.13 0 -3 -18 -6.29 3.70 0 -3 18 -2.00 3.06 0 -3 -19 -6.09 3.87 0 -3 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1789.70 25.64 0 4 -2 1809.03 25.44 0 -4 -3 87.71 3.72 0 -4 -3 102.20 6.28 0 4 -3 100.13 5.87 0 4 3 95.21 6.17 0 -4 -3 92.05 2.96 0 4 3 91.86 5.89 0 4 3 93.48 3.43 0 4 3 93.52 4.78 0 -4 3 101.11 6.12 0 -4 -3 92.86 4.75 0 4 4 243.20 7.83 0 4 4 252.65 9.98 0 -4 -4 253.94 7.96 0 4 4 240.07 5.45 0 -4 -4 252.69 6.94 0 -4 -4 251.66 9.92 0 -4 4 234.43 9.37 0 -4 -4 249.42 5.68 0 4 -4 259.62 9.63 0 4 4 249.09 10.21 0 4 5 249.12 10.43 0 -4 -5 237.38 10.30 0 -4 -5 246.59 6.54 0 -4 -5 247.26 8.23 0 4 5 254.47 8.30 0 -4 5 244.81 9.86 0 -4 -6 803.30 11.12 0 4 6 784.77 19.16 0 -4 -6 796.73 18.54 0 -4 -6 785.72 15.37 0 4 6 803.73 15.22 0 -4 6 773.34 18.34 0 4 7 334.58 10.24 0 -4 7 322.31 12.29 0 4 7 329.22 12.80 0 -4 -7 337.55 12.45 0 -4 -7 340.52 10.55 0 -4 -7 342.06 7.93 0 4 8 231.81 11.01 0 4 8 227.93 8.81 0 -4 -8 213.07 6.90 0 -4 -8 222.05 10.26 0 -4 -8 227.82 9.05 0 -4 8 223.88 10.77 0 4 9 3.24 2.50 0 -4 9 4.73 1.43 0 4 9 3.28 1.44 0 -4 -9 2.03 1.17 0 -4 -9 5.58 2.74 0 -4 9 4.80 3.21 0 -4 -9 3.51 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1963.90 19.71 1 4 -2 2025.14 26.72 1 -4 -2 2002.35 27.12 -1 4 2 1970.15 26.90 -1 -4 2 1933.34 26.26 1 4 -2 1852.65 12.70 -1 4 2 1925.08 16.98 -1 4 -2 1966.29 25.08 1 -4 2 1949.28 23.85 1 -4 -2 1914.11 19.46 -1 4 2 1962.10 19.25 -1 4 2 2013.84 27.72 1 4 -3 33.58 2.17 1 4 -3 31.74 3.57 -1 4 3 27.75 3.44 1 4 3 34.57 3.44 1 -4 3 35.90 3.77 1 4 3 36.38 3.01 -1 4 3 26.93 3.31 1 4 -3 41.88 4.43 -1 -4 -3 34.77 3.79 -1 4 3 32.80 2.76 -1 4 -3 39.90 3.71 -1 -4 3 37.52 4.13 -1 -4 -3 42.09 3.94 1 -4 -3 37.10 4.81 1 4 3 35.40 4.12 -1 4 3 30.96 2.23 1 -4 -3 37.61 4.03 1 -4 -3 33.08 2.76 -1 4 3 37.45 2.78 1 -4 -3 36.61 2.59 1 -4 -3 37.53 2.99 -1 -4 -4 724.81 16.94 1 -4 -4 698.68 17.37 1 -4 -4 684.59 10.39 -1 -4 4 710.11 16.82 1 4 4 702.46 12.82 1 -4 -4 697.66 12.33 1 4 4 738.81 15.72 -1 4 -4 743.33 16.14 1 -4 -4 696.29 13.32 1 -4 4 718.88 16.03 1 4 4 714.51 16.65 -1 -4 -4 686.17 15.40 1 -4 -4 713.58 16.78 -1 4 4 689.96 10.44 1 4 4 715.79 16.79 -1 4 4 697.85 16.72 -1 -4 -5 909.93 18.28 -1 4 5 913.01 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4.35 -10 -6 8 17.19 5.89 -10 6 -8 14.59 5.50 -10 -6 -8 11.29 4.47 -10 6 -8 18.85 6.37 -10 -6 -8 24.96 6.41 -10 6 9 9.63 5.13 -10 -6 9 4.29 3.81 -10 6 -9 2.03 3.50 -10 -6 -9 7.35 4.81 -10 6 -9 10.46 5.69 -10 -6 -9 16.57 5.61 -10 -6 10 76.99 10.85 -10 6 -10 71.10 10.19 -10 -6 -10 77.16 10.91 -10 -6 11 -0.96 3.13 -10 6 -11 -5.08 3.51 -10 -6 -11 -2.18 3.49 -10 -6 12 -3.17 3.32 -10 -6 -12 -5.26 3.95 -10 6 -12 1.55 3.72 10 6 -12 4.72 4.73 -10 -6 13 4.57 3.72 -10 -6 -13 -2.64 4.05 10 6 -13 1.68 4.07 -10 -6 14 1.95 3.31 -10 -6 -14 -8.17 4.87 -10 -7 0 18.07 6.86 -10 7 0 11.17 5.55 -10 -7 -1 100.86 12.72 -10 -7 1 81.92 11.52 -10 -7 -1 81.88 11.58 -10 7 -1 78.30 11.20 -10 7 1 76.32 11.29 -10 7 2 16.82 6.13 -10 -7 2 23.14 7.24 -10 -7 -2 14.82 6.08 -10 7 -2 12.48 5.20 -10 7 3 41.51 8.74 -10 -7 3 29.03 7.39 -10 -7 -3 34.88 7.67 -10 7 -3 33.61 7.50 -10 7 4 9.59 5.21 -10 -7 4 7.01 4.41 -10 -7 -4 3.62 3.46 10 -7 -4 4.99 3.75 -10 7 -4 -0.77 4.53 -10 7 5 -6.85 4.83 -10 -7 5 3.17 3.53 -10 -7 -5 -6.75 5.64 10 -7 -5 -2.03 4.21 -10 7 -5 -3.45 3.78 -10 7 6 -2.93 3.51 -10 -7 6 0.74 3.63 -10 -7 -6 -0.86 3.87 10 -7 -6 0.81 3.69 -10 7 -6 -2.32 3.91 -10 7 7 29.02 7.28 -10 -7 7 29.48 7.04 10 -7 -7 21.33 6.36 -10 7 -7 32.58 8.38 -10 -7 8 0.37 3.37 -10 7 -8 -0.57 3.39 10 -7 -8 -3.38 3.57 -10 -7 9 4.77 4.81 -10 7 -9 -2.86 3.84 10 -7 -9 -4.17 4.83 -10 7 -10 7.55 4.49 -10 7 -11 57.30 9.50 -10 8 0 20.83 6.68 -10 8 1 12.99 5.45 -10 8 -1 5.99 4.61 -10 8 2 7.79 4.73 -10 8 -2 -3.03 4.64 -10 8 3 2.20 3.88 -10 8 -3 -6.81 5.03 -10 8 4 -3.64 3.71 -10 8 -4 -3.88 4.71 10 -8 -5 8.83 4.77 10 -8 -6 -0.46 4.16 10 -8 -7 55.23 9.68 -11 0 0 -2.55 3.79 -11 0 -1 -1.77 3.65 -11 0 1 -0.16 3.68 -11 0 -2 69.52 10.46 -11 0 2 56.66 9.47 -11 0 3 4.42 4.39 -11 0 -3 0.65 3.59 -11 0 4 35.88 7.74 -11 0 -4 33.13 7.62 -11 0 5 0.56 3.01 -11 0 -5 8.50 4.58 -11 0 6 22.95 6.72 -11 0 -6 23.76 6.88 -11 0 7 -3.14 4.27 -11 0 -7 6.57 5.49 -11 0 8 3.88 3.66 -11 0 -8 6.91 4.32 -11 0 -8 11.07 5.46 -11 0 -9 -2.51 3.28 -11 0 -10 38.02 7.68 -11 0 -11 9.43 5.43 -11 0 -12 6.71 4.36 -11 0 -13 11.44 5.41 -11 1 0 -9.56 5.69 -11 -1 0 -7.71 5.05 -11 1 -1 -4.42 4.95 -11 -1 -1 -7.96 5.54 -11 1 1 -2.95 3.58 -11 -1 1 -11.01 6.30 -11 -1 2 0.93 3.56 -11 1 -2 -1.58 4.84 -11 -1 -2 -0.70 3.73 -11 1 2 4.61 3.44 -11 1 3 4.05 4.21 -11 -1 3 -1.90 3.13 -11 1 -3 1.22 3.66 -11 -1 -3 -5.05 4.75 -11 1 4 4.40 4.36 -11 -1 4 9.82 5.27 -11 -1 4 10.11 4.09 -11 1 -4 10.36 5.55 -11 -1 -4 7.98 4.55 -11 1 5 -0.93 3.53 -11 -1 5 1.37 3.59 -11 1 -5 2.96 4.44 -11 -1 -5 10.48 4.99 -11 1 6 4.39 3.87 -11 -1 6 13.68 5.15 -11 1 -6 15.35 5.91 -11 -1 -6 23.28 7.04 -11 1 7 5.09 4.10 -11 -1 7 4.82 3.31 -11 1 -7 2.05 3.41 -11 1 -7 8.25 5.29 -11 -1 -7 9.30 5.32 -11 -1 8 12.17 5.48 -11 1 -8 -2.28 3.51 -11 -1 -8 8.01 4.95 -11 -1 9 3.12 4.05 -11 -1 -9 -2.66 4.08 -11 1 -9 -1.73 3.00 -11 -1 -10 33.09 7.90 -11 1 -10 18.93 6.15 -11 -1 -11 9.82 5.64 -11 1 -11 5.29 3.51 -11 -1 -12 8.82 5.20 -11 1 -12 9.46 4.75 -11 1 -13 13.34 5.54 -11 2 0 -8.94 5.64 -11 -2 0 -7.31 5.27 -11 2 -1 25.06 7.36 -11 -2 -1 17.61 5.29 -11 2 1 17.78 5.57 -11 -2 1 11.63 4.73 -11 -2 2 36.41 7.29 -11 2 -2 50.32 9.53 -11 -2 -2 34.92 7.57 -11 2 2 36.15 7.87 -11 2 3 5.21 4.52 -11 -2 3 -3.44 3.60 -11 -2 3 6.82 3.72 -11 2 -3 -3.85 5.52 -11 -2 -3 -0.35 3.13 -11 2 4 14.50 5.85 -11 -2 4 15.45 5.78 -11 -2 4 15.85 5.19 -11 2 -4 1.85 3.81 -11 -2 -4 13.89 5.26 -11 2 5 25.38 7.22 -11 -2 5 27.72 7.11 -11 -2 5 25.25 5.91 -11 2 -5 24.86 6.91 -11 -2 -5 17.91 5.82 -11 2 6 1.03 3.34 -11 -2 6 0.15 2.81 -11 -2 6 0.63 2.61 -11 2 -6 -0.54 3.75 -11 -2 -6 0.85 3.06 -11 -2 7 -5.14 4.30 -11 -2 -7 4.49 4.51 -11 -2 8 3.30 3.39 -11 -2 -8 20.75 6.85 -11 -2 9 31.18 7.63 -11 -2 -9 37.43 8.63 -11 -2 -10 33.53 7.83 -11 2 -10 20.06 6.18 -11 -2 -11 48.63 9.20 -11 2 -11 45.04 8.32 -11 2 -12 8.70 4.56 -11 2 -13 36.60 7.77 -11 2 -14 2.03 3.74 -11 3 0 -9.72 4.98 -11 -3 0 -13.24 6.03 -11 -3 1 1.45 3.27 -11 3 -1 3.19 3.52 -11 -3 -1 -4.40 4.61 -11 3 1 5.70 3.87 -11 -3 2 2.95 3.06 -11 3 -2 -3.57 4.28 -11 -3 -2 -2.44 2.95 -11 3 2 -4.78 5.37 -11 3 3 5.57 4.63 -11 -3 3 -0.02 3.19 -11 -3 3 -1.91 3.61 -11 3 -3 2.08 3.54 -11 -3 -3 1.50 3.48 -11 3 4 1.41 4.07 -11 -3 4 2.82 3.65 -11 -3 4 0.34 3.18 -11 3 -4 2.45 4.01 -11 -3 -4 -2.19 3.57 -11 3 5 29.03 7.68 -11 -3 5 29.80 6.98 -11 -3 5 21.64 5.86 -11 3 -5 32.52 8.41 -11 -3 -5 20.91 6.21 -11 -3 6 0.17 2.96 -11 -3 6 3.30 3.41 -11 -3 -6 7.91 4.56 -11 -3 7 4.51 3.88 -11 -3 7 8.99 4.30 -11 -3 -7 -1.16 3.31 -11 -3 8 4.73 3.57 -11 -3 -8 9.75 4.91 -11 -3 9 2.62 2.91 -11 -3 -9 9.30 5.45 -11 -3 10 14.21 5.82 -11 4 0 -4.06 5.17 -11 -4 0 -2.52 3.59 -11 -4 1 68.07 10.33 -11 4 -1 52.02 9.32 -11 -4 -1 54.93 9.04 -11 4 1 57.94 9.91 -11 -4 2 9.92 4.71 -11 -4 2 6.30 4.15 -11 -4 -2 9.63 4.69 -11 -4 3 3.71 3.79 -11 -4 3 3.96 3.17 -11 -4 -3 -3.81 4.21 -11 -4 4 6.14 3.69 -11 -4 4 1.59 3.48 -11 -4 -4 5.44 4.43 -11 -4 5 -5.30 4.17 -11 -4 5 -0.03 3.14 -11 -4 -5 -0.35 3.96 -11 -4 6 0.49 2.33 -11 -4 6 -2.23 4.07 -11 -4 -6 -4.40 4.09 -11 -4 7 -5.32 4.07 -11 -4 7 -0.71 3.11 -11 -4 -7 5.15 4.21 -11 -4 8 4.58 3.83 -11 -4 8 9.08 4.66 -11 -4 -8 12.95 5.84 -11 -4 9 8.17 4.55 -11 -4 9 3.77 3.63 -11 -4 -9 12.86 5.83 -11 -4 10 52.41 9.12 -11 -4 -10 50.86 9.49 -11 -5 0 4.24 2.72 -11 -5 1 22.36 6.12 -11 -5 1 24.76 6.82 -11 -5 -1 17.18 5.39 -11 -5 2 55.44 9.02 -11 -5 2 53.66 9.30 -11 -5 -2 37.79 7.57 -11 -5 3 6.53 3.57 -11 -5 3 -0.86 2.77 -11 -5 -3 -7.45 4.91 -11 -5 4 4.18 3.02 -11 -5 -4 9.32 3.81 -11 -5 5 -2.63 3.02 -11 -5 5 -0.52 3.83 -11 -5 -5 0.38 2.85 -11 -5 6 12.08 4.64 -11 -5 6 18.79 5.60 -11 -5 -6 9.05 4.01 -11 -5 7 -8.95 4.75 -11 -5 7 0.74 3.11 -11 -5 -7 0.25 3.28 -11 -5 8 1.98 3.01 -11 -5 8 1.96 3.28 -11 -5 -8 2.91 2.97 -11 -5 9 0.23 2.37 -11 -5 9 2.69 3.26 -11 -5 -9 4.56 4.03 -11 -5 10 -7.94 4.86 -11 -5 10 -3.85 4.03 -11 -5 -10 3.82 3.64 11 -6 -7 -12.61 5.82 -12 -2 2 4.44 3.86 -12 -3 2 3.09 3.50 -12 -3 3 2.93 3.69 -12 -3 4 12.19 5.09 TITL smz_fiiRT in Pbca REM Pbca (#61 in standard setting) CELL 0.71073 9.134868 11.686847 22.865997 90.0000 90.0000 90.0000 ZERR 6.00 0.000341 0.000433 0.000845 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 SFAC C H N O S UNIT 90.00 90.00 18.00 12.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 52221