data_smz_f1_250_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 302.06 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 33 _space_group_name_H-M_alt 'P n a 21' _space_group_name_Hall 'P 2c -2n' _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, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 14.4899(5) _cell_length_b 8.2086(4) _cell_length_c 21.9106(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2606.09(19) _cell_formula_units_Z 7 _cell_measurement_temperature 250.0(2) _cell_measurement_reflns_used 2264 _cell_measurement_theta_min 3.7420 _cell_measurement_theta_max 28.4460 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.347 _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 0.248 _shelx_estimated_absorpt_T_min 0.886 _shelx_estimated_absorpt_T_max 0.952 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.98041 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; 'Thu Dec 18 11:18:01 2014' ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 250.0(2) _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 8310 _diffrn_reflns_av_unetI/netI 0.0614 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.371 _diffrn_reflns_theta_max 29.175 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.864 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.864 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.649 _diffrn_reflns_point_group_measured_fraction_full 0.794 _reflns_number_total 4566 _reflns_number_gt 3359 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.466 _reflns_Friedel_fraction_max 0.423 _reflns_Friedel_fraction_full 0.578 _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 ; 'Thu Dec 18 11:18:01 2014' ; _computing_cell_refinement ; 'Thu Dec 18 11:18:01 2014' ; _computing_data_reduction ; 'Thu Dec 18 11:18:01 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^)+(0.0216P)^2^] 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_abs_structure_details ; Flack x determined using 944 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.07(6) _chemical_absolute_configuration ad _refine_ls_number_reflns 4566 _refine_ls_number_parameters 343 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0817 _refine_ls_wR_factor_gt 0.0721 _refine_ls_goodness_of_fit_ref 0.960 _refine_ls_restrained_S_all 0.959 _refine_ls_shift/su_max 0.011 _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 0.64612(7) 0.49570(14) 0.34413(5) 0.0329(3) Uani 1 1 d . . . . . S2 S 0.57769(8) 0.49595(14) 0.65251(6) 0.0322(3) Uani 1 1 d . . . . . O1 O 0.6893(2) 0.3712(4) 0.30871(14) 0.0435(8) Uani 1 1 d . . . . . O2 O 0.54894(18) 0.5233(4) 0.33753(15) 0.0422(8) Uani 1 1 d . . . . . O3 O 0.67503(19) 0.4675(4) 0.65893(15) 0.0421(8) Uani 1 1 d . . . . . O4 O 0.5353(2) 0.6240(4) 0.68744(13) 0.0415(8) Uani 1 1 d . . . . . N1 N 0.8421(3) 1.1162(5) 0.3123(2) 0.0491(11) Uani 1 1 d D . . . . N2 N 0.6550(2) 0.4495(5) 0.41751(16) 0.0361(10) Uani 1 1 d D . . . . N3 N 0.8142(2) 0.4098(4) 0.41740(17) 0.0366(9) Uani 1 1 d . . . . . N4 N 0.7276(3) 0.4281(5) 0.50948(17) 0.0495(11) Uani 1 1 d . . . . . N5 N 0.3803(3) -0.1205(5) 0.6959(2) 0.0634(14) Uani 1 1 d . . . . . H5A H 0.3241 -0.1191 0.7085 0.082 Uiso 1 1 calc R U . . . H5B H 0.4076 -0.2119 0.6894 0.082 Uiso 1 1 calc R U . . . N6 N 0.5676(2) 0.5372(5) 0.57938(17) 0.0394(10) Uani 1 1 d D . . . . N7 N 0.4098(2) 0.5856(5) 0.58016(17) 0.0392(9) Uani 1 1 d . . . . . N8 N 0.4961(3) 0.5645(5) 0.48744(18) 0.0512(11) Uani 1 1 d . . . . . C1 C 0.7047(3) 0.6777(5) 0.3345(2) 0.0302(10) Uani 1 1 d . . . . . C2 C 0.7944(3) 0.6810(5) 0.31083(19) 0.0307(10) Uani 1 1 d . . . . . H2 H 0.8233 0.5841 0.3000 0.040 Uiso 1 1 calc R U . . . C3 C 0.8397(3) 0.8245(6) 0.3036(2) 0.0322(11) Uani 1 1 d . . . . . H3 H 0.8996 0.8246 0.2885 0.042 Uiso 1 1 calc R U . . . C4 C 0.7971(3) 0.9724(5) 0.31866(18) 0.0328(10) Uani 1 1 d . . . . . C5 C 0.7069(3) 0.9676(6) 0.3429(2) 0.0405(11) Uani 1 1 d . . . . . H5 H 0.6778 1.0642 0.3540 0.053 Uiso 1 1 calc R U . . . C6 C 0.6617(3) 0.8224(5) 0.3503(2) 0.0373(11) Uani 1 1 d . . . . . H6 H 0.6020 0.8210 0.3659 0.049 Uiso 1 1 calc R U . . . C7 C 0.7375(3) 0.4291(5) 0.4493(2) 0.0349(11) Uani 1 1 d . . . . . C8 C 0.8057(4) 0.4034(8) 0.5410(3) 0.0729(19) Uani 1 1 d . . . . . H8 H 0.8030 0.3996 0.5834 0.095 Uiso 1 1 calc R U . . . C9 C 0.8897(3) 0.3835(7) 0.5126(3) 0.0655(17) Uani 1 1 d . . . . . H9 H 0.9432 0.3672 0.5352 0.085 Uiso 1 1 calc R U . . . C10 C 0.8921(3) 0.3885(6) 0.4501(2) 0.0457(13) Uani 1 1 d . . . . . C11 C 0.9798(3) 0.3701(7) 0.4146(3) 0.0641(16) Uani 1 1 d . . . . . H11A H 0.9877 0.2581 0.4032 0.083 Uiso 1 1 calc R U . . . H11B H 1.0310 0.4042 0.4393 0.083 Uiso 1 1 calc R U . . . H11C H 0.9768 0.4364 0.3785 0.083 Uiso 1 1 calc R U . . . C12 C 0.5188(3) 0.3155(5) 0.66597(19) 0.0296(9) Uani 1 1 d . . . . . C13 C 0.5629(3) 0.1687(5) 0.6558(3) 0.0412(12) Uani 1 1 d . . . . . H13 H 0.6235 0.1680 0.6418 0.054 Uiso 1 1 calc R U . . . C14 C 0.5182(3) 0.0234(5) 0.6661(2) 0.0441(13) Uani 1 1 d . . . . . H14 H 0.5489 -0.0746 0.6597 0.057 Uiso 1 1 calc R U . . . C15 C 0.4264(3) 0.0230(6) 0.6861(2) 0.0405(12) Uani 1 1 d . . . . . C16 C 0.3827(3) 0.1722(5) 0.6966(2) 0.0355(11) Uani 1 1 d . . . . . H16 H 0.3221 0.1737 0.7106 0.046 Uiso 1 1 calc R U . . . C17 C 0.4282(3) 0.3173(6) 0.6864(2) 0.0320(11) Uani 1 1 d . . . . . H17 H 0.3982 0.4158 0.6932 0.042 Uiso 1 1 calc R U . . . C18 C 0.4868(3) 0.5653(5) 0.5484(2) 0.0344(11) Uani 1 1 d . . . . . C19 C 0.4186(4) 0.5963(8) 0.4570(3) 0.075(2) Uani 1 1 d . . . . . H19 H 0.4208 0.5993 0.4146 0.097 Uiso 1 1 calc R U . . . C20 C 0.3362(4) 0.6246(7) 0.4852(3) 0.0715(19) Uani 1 1 d . . . . . H20 H 0.2839 0.6505 0.4627 0.093 Uiso 1 1 calc R U . . . C21 C 0.3325(3) 0.6139(6) 0.5479(2) 0.0464(13) Uani 1 1 d . . . . . C22 C 0.2459(3) 0.6341(7) 0.5840(3) 0.0670(17) Uani 1 1 d . . . . . H22A H 0.1968 0.6678 0.5574 0.087 Uiso 1 1 calc R U . . . H22B H 0.2552 0.7152 0.6149 0.087 Uiso 1 1 calc R U . . . H22C H 0.2299 0.5324 0.6028 0.087 Uiso 1 1 calc R U . . . H1N1 H 0.892(2) 1.126(6) 0.2901(19) 0.067(16) Uiso 1 1 d D . . . . H2N1 H 0.807(3) 1.201(5) 0.321(3) 0.10(2) Uiso 1 1 d D . . . . H1N2 H 0.608(2) 0.477(5) 0.4404(17) 0.030(12) Uiso 1 1 d D . . . . H1N6 H 0.617(2) 0.504(5) 0.559(2) 0.056(16) Uiso 1 1 d 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 0.0307(5) 0.0369(6) 0.0311(6) 0.0033(6) -0.0008(5) -0.0019(5) S2 0.0297(5) 0.0361(6) 0.0307(6) 0.0032(5) -0.0021(5) -0.0021(5) O1 0.0485(19) 0.0389(18) 0.0431(19) -0.0042(16) 0.0000(16) -0.0024(17) O2 0.0308(15) 0.056(2) 0.0397(19) 0.0084(18) -0.0064(16) -0.0047(16) O3 0.0292(15) 0.055(2) 0.0419(18) 0.0061(18) -0.0060(16) -0.0027(15) O4 0.0475(19) 0.0337(18) 0.0433(19) -0.0053(15) -0.0027(16) 0.0006(16) N1 0.044(2) 0.036(2) 0.067(3) -0.007(2) 0.021(2) -0.008(2) N2 0.0244(18) 0.054(3) 0.030(2) 0.009(2) -0.0022(17) -0.0012(18) N3 0.0303(19) 0.041(2) 0.038(2) 0.0046(18) 0.0031(18) 0.0014(19) N4 0.037(2) 0.079(3) 0.033(2) 0.003(2) -0.0029(19) 0.015(2) N5 0.056(3) 0.036(2) 0.098(4) -0.004(2) 0.025(3) -0.008(2) N6 0.0295(19) 0.056(3) 0.033(2) 0.011(2) 0.0056(18) 0.005(2) N7 0.031(2) 0.046(2) 0.040(2) 0.0026(19) 0.0038(18) 0.002(2) N8 0.038(2) 0.082(3) 0.034(2) 0.005(2) -0.0040(19) 0.015(2) C1 0.030(2) 0.032(2) 0.029(2) 0.002(2) 0.002(2) 0.0023(19) C2 0.033(2) 0.034(2) 0.025(2) -0.001(2) -0.002(2) 0.006(2) C3 0.028(2) 0.042(3) 0.026(2) -0.003(2) 0.001(2) 0.001(2) C4 0.036(2) 0.034(2) 0.029(2) -0.0012(19) -0.0012(19) -0.002(2) C5 0.039(2) 0.039(3) 0.044(3) -0.005(3) 0.009(3) 0.005(2) C6 0.031(2) 0.038(3) 0.043(3) -0.002(2) 0.011(2) 0.005(2) C7 0.030(2) 0.036(3) 0.039(3) 0.007(2) -0.004(2) 0.003(2) C8 0.051(3) 0.127(6) 0.040(3) -0.002(4) -0.011(3) 0.027(4) C9 0.035(3) 0.111(5) 0.051(3) 0.003(3) -0.007(3) 0.019(3) C10 0.033(3) 0.050(3) 0.053(3) -0.003(3) -0.002(2) 0.007(3) C11 0.040(3) 0.080(4) 0.073(4) -0.005(3) 0.004(3) 0.008(3) C12 0.032(2) 0.030(2) 0.027(2) 0.0020(19) -0.001(2) 0.001(2) C13 0.030(2) 0.040(3) 0.054(3) -0.001(3) 0.009(3) 0.002(2) C14 0.039(2) 0.030(2) 0.063(4) -0.006(2) 0.009(2) 0.006(2) C15 0.043(3) 0.036(3) 0.043(3) -0.002(2) 0.004(2) -0.004(2) C16 0.034(2) 0.039(3) 0.034(3) -0.004(2) 0.006(2) -0.004(2) C17 0.034(3) 0.029(2) 0.033(3) 0.000(2) 0.001(2) 0.004(2) C18 0.030(2) 0.037(3) 0.035(3) 0.003(2) 0.000(2) 0.000(2) C19 0.051(4) 0.134(6) 0.039(3) 0.006(4) -0.008(3) 0.027(4) C20 0.043(3) 0.116(5) 0.056(4) -0.009(4) -0.017(3) 0.032(3) C21 0.036(3) 0.050(3) 0.052(3) 0.000(3) -0.001(2) 0.012(3) C22 0.031(3) 0.090(5) 0.080(4) -0.008(4) 0.003(3) 0.012(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 S1 O1 1.428(3) . ? S1 O2 1.434(3) . ? S1 N2 1.657(4) . ? S1 C1 1.731(4) . ? S2 O3 1.436(3) . ? S2 O4 1.438(3) . ? S2 N6 1.644(4) . ? S2 C12 1.735(4) . ? N1 C4 1.356(6) . ? N1 H1N1 0.87(2) . ? N1 H2N1 0.88(2) . ? N2 C7 1.395(5) . ? N2 H1N2 0.87(2) . ? N3 C7 1.322(5) . ? N3 C10 1.349(6) . ? N4 C7 1.326(5) . ? N4 C8 1.341(6) . ? N5 C15 1.371(5) . ? N5 H5A 0.8600 . ? N5 H5B 0.8600 . ? N6 C18 1.373(5) . ? N6 H1N6 0.89(2) . ? N7 C18 1.326(5) . ? N7 C21 1.345(6) . ? N8 C19 1.332(6) . ? N8 C18 1.342(5) . ? C1 C6 1.385(6) . ? C1 C2 1.400(5) . ? C2 C3 1.357(6) . ? C2 H2 0.9300 . ? C3 C4 1.401(6) . ? C3 H3 0.9300 . ? C4 C5 1.412(6) . ? C5 C6 1.369(6) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.376(7) . ? C8 H8 0.9300 . ? C9 C10 1.371(7) . ? C9 H9 0.9300 . ? C10 C11 1.497(6) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.382(6) . ? C12 C17 1.388(6) . ? C13 C14 1.376(6) . ? C13 H13 0.9300 . ? C14 C15 1.401(6) . ? C14 H14 0.9300 . ? C15 C16 1.397(6) . ? C16 C17 1.379(6) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C19 C20 1.364(7) . ? C19 H19 0.9300 . ? C20 C21 1.378(7) . ? C20 H20 0.9300 . ? C21 C22 1.493(7) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 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 O1 S1 O2 119.3(2) . . ? O1 S1 N2 109.2(2) . . ? O2 S1 N2 102.11(19) . . ? O1 S1 C1 109.7(2) . . ? O2 S1 C1 109.5(2) . . ? N2 S1 C1 106.1(2) . . ? O3 S2 O4 119.1(2) . . ? O3 S2 N6 102.5(2) . . ? O4 S2 N6 109.3(2) . . ? O3 S2 C12 109.1(2) . . ? O4 S2 C12 108.9(2) . . ? N6 S2 C12 107.3(2) . . ? C4 N1 H1N1 122(3) . . ? C4 N1 H2N1 113(4) . . ? H1N1 N1 H2N1 121(5) . . ? C7 N2 S1 125.4(3) . . ? C7 N2 H1N2 114(3) . . ? S1 N2 H1N2 116(3) . . ? C7 N3 C10 115.9(4) . . ? C7 N4 C8 115.0(4) . . ? C15 N5 H5A 120.0 . . ? C15 N5 H5B 120.0 . . ? H5A N5 H5B 120.0 . . ? C18 N6 S2 126.3(3) . . ? C18 N6 H1N6 119(3) . . ? S2 N6 H1N6 111(3) . . ? C18 N7 C21 116.5(4) . . ? C19 N8 C18 114.4(4) . . ? C6 C1 C2 119.5(4) . . ? C6 C1 S1 119.3(3) . . ? C2 C1 S1 121.1(3) . . ? C3 C2 C1 120.6(4) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 120.8(4) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? N1 C4 C3 121.3(4) . . ? N1 C4 C5 120.5(4) . . ? C3 C4 C5 118.2(4) . . ? C6 C5 C4 120.7(4) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C5 C6 C1 120.1(4) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? N3 C7 N4 128.0(4) . . ? N3 C7 N2 118.1(4) . . ? N4 C7 N2 113.9(4) . . ? N4 C8 C9 122.1(5) . . ? N4 C8 H8 119.0 . . ? C9 C8 H8 119.0 . . ? C10 C9 C8 118.1(5) . . ? C10 C9 H9 121.0 . . ? C8 C9 H9 121.0 . . ? N3 C10 C9 120.9(5) . . ? N3 C10 C11 116.5(4) . . ? C9 C10 C11 122.6(5) . . ? 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 . . ? C13 C12 C17 119.9(4) . . ? C13 C12 S2 119.4(3) . . ? C17 C12 S2 120.7(3) . . ? C14 C13 C12 120.8(4) . . ? C14 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? C13 C14 C15 120.1(4) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? N5 C15 C16 120.5(4) . . ? N5 C15 C14 120.9(4) . . ? C16 C15 C14 118.6(4) . . ? C17 C16 C15 121.0(4) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C16 C17 C12 119.7(4) . . ? C16 C17 H17 120.2 . . ? C12 C17 H17 120.2 . . ? N7 C18 N8 127.4(4) . . ? N7 C18 N6 118.6(4) . . ? N8 C18 N6 114.0(4) . . ? N8 C19 C20 122.9(5) . . ? N8 C19 H19 118.5 . . ? C20 C19 H19 118.5 . . ? C19 C20 C21 118.4(5) . . ? C19 C20 H20 120.8 . . ? C21 C20 H20 120.8 . . ? N7 C21 C20 120.2(5) . . ? N7 C21 C22 116.2(5) . . ? C20 C21 C22 123.6(5) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 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 O1 S1 N2 C7 60.3(4) . . . . ? O2 S1 N2 C7 -172.5(4) . . . . ? C1 S1 N2 C7 -57.9(4) . . . . ? O3 S2 N6 C18 176.2(4) . . . . ? O4 S2 N6 C18 -56.6(5) . . . . ? C12 S2 N6 C18 61.4(5) . . . . ? O1 S1 C1 C6 162.2(4) . . . . ? O2 S1 C1 C6 29.5(4) . . . . ? N2 S1 C1 C6 -79.9(4) . . . . ? O1 S1 C1 C2 -17.4(4) . . . . ? O2 S1 C1 C2 -150.1(4) . . . . ? N2 S1 C1 C2 100.4(4) . . . . ? C6 C1 C2 C3 0.5(6) . . . . ? S1 C1 C2 C3 -179.9(3) . . . . ? C1 C2 C3 C4 -1.1(6) . . . . ? C2 C3 C4 N1 179.2(4) . . . . ? C2 C3 C4 C5 1.5(6) . . . . ? N1 C4 C5 C6 -179.1(5) . . . . ? C3 C4 C5 C6 -1.3(7) . . . . ? C4 C5 C6 C1 0.7(8) . . . . ? C2 C1 C6 C5 -0.3(7) . . . . ? S1 C1 C6 C5 -179.9(4) . . . . ? C10 N3 C7 N4 -0.8(7) . . . . ? C10 N3 C7 N2 -179.2(4) . . . . ? C8 N4 C7 N3 -0.5(8) . . . . ? C8 N4 C7 N2 178.0(5) . . . . ? S1 N2 C7 N3 -15.4(6) . . . . ? S1 N2 C7 N4 165.9(4) . . . . ? C7 N4 C8 C9 1.1(9) . . . . ? N4 C8 C9 C10 -0.4(10) . . . . ? C7 N3 C10 C9 1.5(7) . . . . ? C7 N3 C10 C11 -178.7(4) . . . . ? C8 C9 C10 N3 -1.0(9) . . . . ? C8 C9 C10 C11 179.3(6) . . . . ? O3 S2 C12 C13 -26.0(4) . . . . ? O4 S2 C12 C13 -157.5(3) . . . . ? N6 S2 C12 C13 84.3(4) . . . . ? O3 S2 C12 C17 154.4(4) . . . . ? O4 S2 C12 C17 22.9(4) . . . . ? N6 S2 C12 C17 -95.3(4) . . . . ? C17 C12 C13 C14 -0.4(7) . . . . ? S2 C12 C13 C14 179.9(4) . . . . ? C12 C13 C14 C15 1.0(8) . . . . ? C13 C14 C15 N5 179.2(5) . . . . ? C13 C14 C15 C16 -1.3(7) . . . . ? N5 C15 C16 C17 -179.4(4) . . . . ? C14 C15 C16 C17 1.1(7) . . . . ? C15 C16 C17 C12 -0.5(7) . . . . ? C13 C12 C17 C16 0.2(7) . . . . ? S2 C12 C17 C16 179.8(3) . . . . ? C21 N7 C18 N8 -2.3(7) . . . . ? C21 N7 C18 N6 179.6(4) . . . . ? C19 N8 C18 N7 3.7(8) . . . . ? C19 N8 C18 N6 -178.2(5) . . . . ? S2 N6 C18 N7 10.7(6) . . . . ? S2 N6 C18 N8 -167.6(4) . . . . ? C18 N8 C19 C20 -1.1(9) . . . . ? N8 C19 C20 C21 -2.4(11) . . . . ? C18 N7 C21 C20 -1.6(8) . . . . ? C18 N7 C21 C22 179.1(5) . . . . ? C19 C20 C21 N7 3.8(9) . . . . ? C19 C20 C21 C22 -177.0(6) . . . . ? _refine_diff_density_max 0.300 _refine_diff_density_min -0.340 _refine_diff_density_rms 0.046 _shelxl_version_number 2014/6 _shelx_res_file ; TITL smz_f1_250_a.res in Pna2(1) REM Old TITL smz_f1_250 in Pnma REM SHELXT solution in Pna2(1) REM R1 0.115, Rweak 0.089, Alpha 0.007, Orientation a'=-a, b'=c, c'=b REM Flack x = 0.089 ( 0.061 ) from Parsons' quotients REM Formula found by SHELXT: C26 N3 O5 S2 CELL 0.71073 14.4899 8.2086 21.9106 90.000 90.000 90.000 ZERR 7.000 0.0005 0.0004 0.0009 0.000 0.000 0.000 REM SG 33 4 4 Pna21 PGmm2 Orthorhombic LATT -1 REM SG ASUN 1 .5 .5 1. REM SG ORGN on 2(1) SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H N O S UNIT 88 96 32 16 8 L.S. 12 SIZE 0.50 0.40 0.20 BOND $H DFIX .89 .02 N1 H1N1 N1 H2N1 N2 H1N2 N6 H1N6 ACTA CONF HTAB LIST 4 WGHT 0.021600 FVAR 0.36235 S1 5 0.646125 0.495702 0.344126 11.00000 0.03075 0.03695 = 0.03113 0.00329 -0.00079 -0.00189 S2 5 0.577691 0.495945 0.652515 11.00000 0.02967 0.03614 = 0.03074 0.00317 -0.00211 -0.00206 O1 4 0.689340 0.371189 0.308715 11.00000 0.04850 0.03888 = 0.04305 -0.00417 0.00000 -0.00244 O2 4 0.548942 0.523297 0.337533 11.00000 0.03084 0.05620 = 0.03969 0.00843 -0.00639 -0.00475 O3 4 0.675031 0.467527 0.658933 11.00000 0.02921 0.05515 = 0.04192 0.00612 -0.00599 -0.00271 O4 4 0.535345 0.623980 0.687440 11.00000 0.04755 0.03372 = 0.04326 -0.00529 -0.00271 0.00057 N1 3 0.842054 1.116198 0.312251 11.00000 0.04394 0.03649 = 0.06693 -0.00663 0.02055 -0.00777 N2 3 0.654963 0.449515 0.417509 11.00000 0.02436 0.05439 = 0.02952 0.00884 -0.00217 -0.00119 N3 3 0.814193 0.409823 0.417405 11.00000 0.03027 0.04137 = 0.03808 0.00457 0.00307 0.00145 N4 3 0.727625 0.428136 0.509482 11.00000 0.03670 0.07910 = 0.03276 0.00314 -0.00288 0.01498 N5 3 0.380284 -0.120499 0.695907 11.00000 0.05646 0.03628 = 0.09753 -0.00431 0.02453 -0.00834 AFIX 93 H5A 2 0.324097 -0.119124 0.708541 11.00000 -1.30000 H5B 2 0.407567 -0.211905 0.689397 11.00000 -1.30000 AFIX 0 N6 3 0.567602 0.537248 0.579377 11.00000 0.02950 0.05599 = 0.03282 0.01134 0.00558 0.00458 N7 3 0.409811 0.585616 0.580156 11.00000 0.03147 0.04585 = 0.04041 0.00264 0.00378 0.00173 N8 3 0.496063 0.564509 0.487440 11.00000 0.03783 0.08160 = 0.03408 0.00532 -0.00402 0.01453 C1 1 0.704695 0.677680 0.334532 11.00000 0.03047 0.03151 = 0.02859 0.00174 0.00222 0.00231 C2 1 0.794418 0.681031 0.310833 11.00000 0.03285 0.03448 = 0.02487 -0.00053 -0.00228 0.00589 AFIX 43 H2 2 0.823267 0.584080 0.299955 11.00000 -1.30000 AFIX 0 C3 1 0.839653 0.824499 0.303597 11.00000 0.02782 0.04235 = 0.02638 -0.00341 0.00124 0.00054 AFIX 43 H3 2 0.899613 0.824645 0.288457 11.00000 -1.30000 AFIX 0 C4 1 0.797114 0.972365 0.318658 11.00000 0.03579 0.03389 = 0.02864 -0.00116 -0.00115 -0.00184 C5 1 0.706883 0.967598 0.342902 11.00000 0.03852 0.03861 = 0.04448 -0.00465 0.00948 0.00469 AFIX 43 H5 2 0.677802 1.064154 0.354000 11.00000 -1.30000 AFIX 0 C6 1 0.661704 0.822406 0.350260 11.00000 0.03075 0.03814 = 0.04309 -0.00167 0.01085 0.00451 AFIX 43 H6 2 0.602015 0.820975 0.365854 11.00000 -1.30000 AFIX 0 C7 1 0.737523 0.429055 0.449335 11.00000 0.02976 0.03608 = 0.03891 0.00741 -0.00424 0.00277 C8 1 0.805700 0.403398 0.541028 11.00000 0.05121 0.12750 = 0.03997 -0.00208 -0.01110 0.02696 AFIX 43 H8 2 0.803009 0.399552 0.583412 11.00000 -1.30000 AFIX 0 C9 1 0.889668 0.383527 0.512640 11.00000 0.03465 0.11124 = 0.05066 0.00346 -0.00714 0.01873 AFIX 43 H9 2 0.943223 0.367197 0.535219 11.00000 -1.30000 AFIX 0 C10 1 0.892101 0.388497 0.450127 11.00000 0.03350 0.05042 = 0.05324 -0.00330 -0.00171 0.00654 C11 1 0.979771 0.370140 0.414601 11.00000 0.03988 0.07984 = 0.07265 -0.00497 0.00441 0.00835 AFIX 137 H11A 2 0.987692 0.258103 0.403178 11.00000 -1.30000 H11B 2 1.030980 0.404168 0.439305 11.00000 -1.30000 H11C 2 0.976847 0.436381 0.378544 11.00000 -1.30000 AFIX 0 C12 1 0.518843 0.315469 0.665966 11.00000 0.03192 0.03017 = 0.02664 0.00199 -0.00140 0.00087 C13 1 0.562913 0.168662 0.655785 11.00000 0.02970 0.04020 = 0.05364 -0.00116 0.00918 0.00238 AFIX 43 H13 2 0.623523 0.168036 0.641822 11.00000 -1.30000 AFIX 0 C14 1 0.518153 0.023425 0.666067 11.00000 0.03921 0.03008 = 0.06309 -0.00555 0.00914 0.00635 AFIX 43 H14 2 0.548863 -0.074590 0.659685 11.00000 -1.30000 AFIX 0 C15 1 0.426363 0.023025 0.686143 11.00000 0.04292 0.03605 = 0.04267 -0.00237 0.00429 -0.00367 C16 1 0.382725 0.172195 0.696567 11.00000 0.03354 0.03876 = 0.03415 -0.00423 0.00562 -0.00368 AFIX 43 H16 2 0.322141 0.173693 0.710569 11.00000 -1.30000 AFIX 0 C17 1 0.428182 0.317257 0.686396 11.00000 0.03415 0.02922 = 0.03265 -0.00040 0.00117 0.00371 AFIX 43 H17 2 0.398237 0.415810 0.693192 11.00000 -1.30000 AFIX 0 C18 1 0.486820 0.565315 0.548389 11.00000 0.03014 0.03749 = 0.03549 0.00307 -0.00008 -0.00044 C19 1 0.418594 0.596284 0.456981 11.00000 0.05108 0.13365 = 0.03916 0.00637 -0.00804 0.02693 AFIX 43 H19 2 0.420750 0.599315 0.414575 11.00000 -1.30000 AFIX 0 C20 1 0.336233 0.624580 0.485191 11.00000 0.04293 0.11589 = 0.05569 -0.00908 -0.01674 0.03223 AFIX 43 H20 2 0.283862 0.650472 0.462652 11.00000 -1.30000 AFIX 0 C21 1 0.332521 0.613865 0.547894 11.00000 0.03631 0.05034 = 0.05249 0.00003 -0.00109 0.01156 C22 1 0.245892 0.634131 0.583985 11.00000 0.03067 0.09018 = 0.08003 -0.00762 0.00295 0.01235 AFIX 137 H22A 2 0.196823 0.667833 0.557391 11.00000 -1.30000 H22B 2 0.255213 0.715222 0.614949 11.00000 -1.30000 H22C 2 0.229934 0.532371 0.602825 11.00000 -1.30000 AFIX 0 H1N1 2 0.891744 1.125764 0.290051 11.00000 0.06743 H2N1 2 0.807226 1.200769 0.320773 11.00000 0.10014 H1N2 2 0.608279 0.476710 0.440372 11.00000 0.02963 H1N6 2 0.617376 0.503694 0.558855 11.00000 0.05617 HKLF 4 REM smz_f1_250_a.res in Pna2(1) REM R1 = 0.0421 for 3359 Fo > 4sig(Fo) and 0.0643 for all 4566 data REM 343 parameters refined using 5 restraints END WGHT 0.0209 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 x, y-1, z HTAB N5 O4_$1 HTAB C8 O3 HTAB C14 O4_$1 HTAB C19 O2 EQIV $2 -x+3/2, y+1/2, z-1/2 HTAB N1 O4_$2 EQIV $3 x, y+1, z HTAB N1 O1_$3 HTAB N2 N8 HTAB N6 N4 REM Highest difference peak 0.300, deepest hole -0.340, 1-sigma level 0.046 Q1 1 0.6981 0.5906 0.3478 11.00000 0.05 0.18 Q2 1 0.6380 0.4387 0.6362 11.00000 0.05 0.18 Q3 1 0.6742 0.6114 0.3086 11.00000 0.05 0.17 Q4 1 0.5733 0.6176 0.6763 11.00000 0.05 0.17 Q5 1 0.5406 0.3925 0.6865 11.00000 0.05 0.17 Q6 1 0.4555 0.4057 0.6601 11.00000 0.05 0.16 Q7 1 0.6596 0.3053 0.3896 11.00000 0.05 0.16 Q8 1 0.5354 0.5633 0.6844 11.00000 0.05 0.16 Q9 1 0.5748 0.3713 0.6324 11.00000 0.05 0.16 Q10 1 0.6492 0.3048 0.2997 11.00000 0.05 0.15 Q11 1 0.6575 0.6219 0.3712 11.00000 0.05 0.15 Q12 1 0.3015 0.2613 0.7663 11.00000 0.05 0.15 Q13 1 1.1028 0.4130 0.4997 11.00000 0.05 0.15 Q14 1 0.5393 0.2719 0.6558 11.00000 0.05 0.15 Q15 1 0.8945 0.1780 0.5133 11.00000 0.05 0.15 Q16 1 0.4393 0.5362 0.5624 11.00000 0.05 0.15 Q17 1 0.3228 0.7465 0.4536 11.00000 0.05 0.15 Q18 1 0.8971 1.1214 0.3619 11.00000 0.05 0.15 Q19 1 0.2416 0.1790 0.7536 11.00000 0.05 0.14 Q20 1 0.3853 -0.2432 0.6595 11.00000 0.05 0.14 ; _shelx_res_checksum 20874 _shelx_hkl_file ; 0 0 -4 2144.72 16.87 0 0 -5 5.26 1.51 0 0 -6 9999.00 44.96 0 0 7 12.27 2.88 0 0 -7 30.54 3.43 0 0 8 7428.77 56.13 0 0 -8 7562.37 44.90 0 0 -9 44.62 4.55 0 0 9 41.14 5.04 0 0 10 220.85 10.85 0 0 -10 220.06 8.50 0 0 -11 1.99 1.29 0 0 -12 1788.96 26.91 0 0 -13 24.75 3.99 0 0 -14 35.45 4.18 0 0 -15 1.50 1.29 0 0 -16 163.42 9.41 0 0 -17 3.24 1.70 0 0 17 13.53 5.52 0 0 18 41.28 7.75 0 0 -18 29.82 4.17 0 0 -19 2.45 1.59 0 0 19 9.44 4.99 0 0 20 306.05 20.70 0 0 21 12.26 5.32 0 0 22 30.21 7.33 0 0 23 1.59 2.43 0 0 24 4.22 3.16 0 0 25 4.56 3.56 0 0 26 272.37 23.48 0 0 27 9.49 4.81 1 0 4 0.60 0.31 1 0 -4 -0.26 0.59 -1 0 4 0.45 0.73 -1 0 5 3.73 1.70 1 0 -5 2.62 1.56 1 0 5 0.16 0.44 -1 0 -6 0.57 0.51 -1 0 6 -0.03 0.45 -1 0 -7 -0.58 0.45 1 0 7 -0.59 0.63 -1 0 7 0.11 0.66 1 0 8 0.39 0.57 -1 0 8 0.49 0.56 -1 0 -8 -0.51 0.89 -1 0 9 -0.35 0.69 1 0 9 0.54 0.58 -1 0 -9 -0.44 0.88 1 0 -10 1.35 1.25 -1 0 -10 0.33 0.63 1 0 -11 0.76 0.77 -1 0 -11 -0.82 1.10 -1 0 -12 -0.56 0.89 1 0 -12 -0.56 0.75 1 0 -13 -0.49 0.72 -1 0 -13 -0.28 0.56 -1 0 -14 0.34 0.64 1 0 -14 0.15 0.61 1 0 -15 -0.76 1.16 1 0 16 8.95 4.69 1 0 -16 -0.06 0.76 1 0 -17 -0.16 0.92 -1 0 17 9.55 4.65 1 0 17 5.16 3.54 1 0 -18 0.65 0.89 -1 0 18 9.29 4.73 1 0 18 6.79 4.21 -1 0 19 8.92 4.48 1 0 -19 0.88 0.73 1 0 19 3.88 3.88 1 0 -20 -0.01 0.86 1 0 20 0.85 2.09 -1 0 20 4.16 3.47 1 0 21 4.44 3.29 -1 0 21 2.96 2.62 1 0 22 0.36 1.93 -1 0 22 1.60 2.65 -1 0 23 8.71 4.48 1 0 23 1.71 2.45 -1 0 24 0.41 1.28 1 0 24 3.88 2.87 -1 0 25 4.57 3.98 1 0 25 5.39 3.66 -1 0 26 -0.78 1.22 1 0 26 4.59 3.90 1 0 27 3.68 2.97 -1 0 27 3.11 3.37 1 0 28 0.03 1.43 2 0 -2 4130.77 23.92 2 0 -3 3520.92 23.95 2 0 -3 3582.88 31.24 -2 0 3 3523.46 31.43 -2 0 4 5030.97 39.95 2 0 -4 4975.34 39.53 -2 0 5 1238.72 21.13 2 0 -5 1232.90 21.38 2 0 -6 343.62 11.91 -2 0 6 335.26 11.81 2 0 6 326.75 9.54 -2 0 7 4232.66 43.91 2 0 -7 4160.24 44.49 2 0 7 4085.49 34.85 2 0 8 269.78 9.32 -2 0 8 281.32 11.96 2 0 -8 290.85 12.18 2 0 9 990.17 18.66 -2 0 9 1018.92 23.75 2 0 -9 1008.24 23.91 2 0 10 1336.62 22.49 2 0 11 171.27 8.33 2 0 12 34.13 3.84 2 0 13 2400.98 33.52 2 0 -14 20.33 4.31 2 0 -15 289.49 13.04 2 0 15 308.44 16.94 2 0 16 29.53 6.59 2 0 -16 16.65 3.35 2 0 17 154.89 13.10 -2 0 17 154.50 13.74 2 0 -17 140.24 9.41 -2 0 18 26.13 6.85 2 0 18 16.74 5.56 2 0 -18 9.46 2.63 2 0 19 337.82 20.53 2 0 -19 332.20 15.25 -2 0 19 347.17 21.72 2 0 -20 27.06 4.57 2 0 20 37.34 7.80 -2 0 20 41.48 8.18 -2 0 21 76.46 11.05 2 0 21 72.01 10.23 2 0 22 26.43 6.86 -2 0 22 28.27 7.13 -2 0 23 108.68 13.85 2 0 23 95.05 12.48 -2 0 24 42.25 9.12 2 0 24 42.92 8.79 -2 0 25 48.11 9.81 2 0 25 52.53 9.88 2 0 26 3.91 3.43 -2 0 26 6.24 3.99 2 0 27 7.69 4.32 -2 0 27 12.31 5.60 2 0 28 22.82 7.11 -3 0 0 18.45 3.63 -3 0 1 3.98 1.50 3 0 -1 15.11 2.52 -3 0 2 2.82 1.17 3 0 -2 1.74 0.94 -3 0 3 -0.19 0.67 3 0 -3 -0.18 0.97 3 0 -4 -0.09 0.69 3 0 -4 0.05 0.84 3 0 -5 -0.22 0.59 -3 0 5 -1.66 1.50 3 0 -5 -0.50 0.73 -3 0 6 -2.20 1.47 3 0 -6 1.34 1.77 -3 0 7 0.67 0.86 3 0 -7 2.62 2.17 3 0 -8 -1.22 1.14 3 0 8 0.07 0.68 3 0 9 -0.54 0.72 3 0 -9 0.93 1.54 3 0 10 -0.15 0.48 3 0 -10 0.48 1.20 3 0 11 -0.48 1.05 3 0 -11 1.67 1.91 3 0 12 -0.84 0.91 3 0 13 -0.25 0.92 3 0 14 8.69 3.70 3 0 14 0.54 0.91 3 0 15 0.25 0.62 3 0 15 8.48 3.95 3 0 16 7.17 3.54 3 0 -16 0.62 0.86 3 0 -17 0.85 1.34 3 0 17 4.57 2.88 3 0 -18 1.71 1.70 3 0 18 6.01 3.47 -3 0 19 10.43 4.93 3 0 19 3.93 3.44 3 0 -19 -2.63 1.88 3 0 -20 -1.37 1.41 3 0 20 2.81 2.75 -3 0 20 4.01 3.30 -3 0 21 6.37 3.77 3 0 21 3.97 3.62 3 0 22 1.76 2.57 -3 0 22 4.85 3.49 3 0 23 0.07 2.06 -3 0 23 2.81 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20.36 5.82 -3 7 -10 23.08 5.30 3 7 -11 2.02 1.54 -3 7 -11 4.08 2.66 -3 7 -11 3.32 2.71 3 7 -12 13.39 5.02 -3 7 -12 11.11 3.90 -3 7 -12 13.36 5.05 3 7 -13 36.64 8.05 -3 7 -13 34.57 8.16 -3 7 -13 38.51 7.06 3 7 -14 10.08 4.40 -3 7 -14 13.64 4.40 3 7 -15 12.23 5.35 -3 7 -15 14.01 4.32 3 7 -16 29.76 7.76 3 7 -17 18.35 6.18 3 7 -18 1.03 1.59 3 7 -19 18.85 6.68 3 7 -20 6.17 3.30 4 7 0 11.66 3.97 4 7 1 4.61 2.87 4 7 -1 2.38 2.13 4 7 2 6.05 2.77 4 7 -2 6.76 3.55 -4 7 -2 4.56 2.64 -4 7 -3 4.35 2.39 4 7 3 5.27 2.33 4 7 -3 7.79 3.27 4 7 4 2.58 1.45 4 7 -4 1.44 1.40 -4 7 -4 3.67 2.16 4 7 5 10.56 3.38 4 7 -5 11.42 3.99 -4 7 -5 9.90 3.61 4 7 6 12.39 3.57 4 7 -6 9.33 3.74 -4 7 -6 13.58 3.88 4 7 7 0.03 1.30 4 7 -7 3.58 3.79 -4 7 -7 1.11 1.39 4 7 -8 37.92 7.81 4 7 8 36.45 5.61 -4 7 -8 42.36 7.20 4 7 -9 4.84 3.37 -4 7 -9 2.34 2.37 -4 7 -10 46.39 7.74 4 7 -10 41.46 8.47 4 7 -11 17.43 5.77 -4 7 -11 18.49 4.98 4 7 -12 1.27 1.57 -4 7 -12 6.24 3.18 4 7 -13 22.70 6.69 -4 7 -13 27.35 5.91 4 7 -14 8.01 3.99 -4 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5.07 -1 9 -9 8.41 4.43 1 9 -10 33.86 8.35 -1 9 -10 26.41 7.67 1 9 -11 5.72 3.21 -1 9 -11 7.61 3.97 1 9 -12 12.05 5.76 -1 9 -12 6.46 3.30 1 9 -13 18.53 6.45 -1 9 -13 14.55 5.55 2 9 0 4.27 1.87 2 9 1 1.05 1.57 2 9 -1 1.09 1.75 2 9 2 3.98 2.74 2 9 -2 3.25 2.65 2 9 3 10.78 4.07 2 9 -3 10.90 4.24 2 9 4 8.06 3.44 2 9 -4 8.68 4.22 2 9 5 8.18 3.48 2 9 -5 9.74 4.65 2 9 -6 11.06 4.88 2 9 -7 -0.04 1.40 -2 9 -7 -0.75 2.29 2 9 -8 1.22 2.00 -2 9 -8 -1.44 2.00 2 9 -9 -0.24 1.41 -2 9 -9 2.99 3.47 2 9 -10 10.77 5.01 -2 9 -10 10.42 4.13 2 9 -11 0.89 2.31 -2 9 -11 1.94 2.01 2 9 -12 6.24 4.45 -2 9 -12 -0.32 1.96 3 9 0 22.32 6.35 3 9 1 43.77 8.15 3 9 -1 41.89 8.51 3 9 2 14.93 4.89 3 9 -2 18.18 5.86 3 9 3 61.18 9.47 3 9 -3 50.68 9.37 3 9 4 43.33 7.76 3 9 -4 51.27 9.62 3 9 5 27.92 6.25 3 9 -5 28.83 7.83 3 9 -6 32.74 8.24 3 9 -7 30.84 8.20 3 9 -8 18.31 6.48 3 9 -9 37.90 8.95 -3 9 -9 36.03 7.30 3 9 -10 10.39 4.98 3 9 -11 4.47 3.52 3 9 -12 -2.37 3.49 4 9 0 22.58 6.19 4 9 1 7.92 3.94 4 9 -1 7.17 3.90 4 9 2 3.09 2.55 4 9 -2 0.55 1.30 4 9 3 7.28 3.47 4 9 -3 9.00 4.47 4 9 4 6.20 3.19 4 9 -4 7.60 4.01 4 9 5 1.30 1.76 4 9 -5 1.12 2.61 4 9 -6 -0.47 1.82 4 9 -7 5.18 2.53 4 9 -8 11.11 4.75 -4 9 -8 13.58 4.78 4 9 -9 6.44 3.58 -4 9 -9 6.11 3.26 4 9 -10 -2.58 3.09 -4 9 -10 -1.74 1.40 4 9 -11 0.06 1.57 5 9 0 15.68 5.53 5 9 1 57.75 9.87 5 9 -1 57.22 10.06 5 9 2 9.74 4.26 5 9 -2 8.96 4.21 5 9 3 1.48 1.80 5 9 -3 -1.11 1.69 5 9 4 20.24 5.42 5 9 -4 17.90 6.09 5 9 -5 40.14 9.02 5 9 -6 10.34 4.93 -5 9 -6 10.80 4.40 5 9 -7 42.22 9.48 -5 9 -7 39.29 8.20 5 9 -8 12.83 5.35 -5 9 -8 13.78 4.75 5 9 -9 20.66 6.86 -5 9 -9 21.38 6.07 5 9 -10 22.86 7.47 -5 9 -10 24.63 6.35 5 9 -11 22.64 7.46 -5 9 -11 25.63 6.74 6 9 0 3.37 2.48 6 9 1 7.49 3.65 6 9 -1 7.68 4.40 6 9 2 -0.02 1.26 6 9 -2 2.01 2.58 6 9 3 2.64 1.40 6 9 -3 0.94 1.17 6 9 4 -0.88 0.85 6 9 -4 0.42 1.70 -6 9 -5 6.85 3.43 6 9 -5 7.67 3.94 6 9 -6 4.86 3.46 -6 9 -6 3.07 2.05 -6 9 -7 8.27 4.37 6 9 -7 9.61 4.62 6 9 -8 2.70 3.01 -6 9 -8 3.02 2.66 6 9 -9 2.58 2.77 -6 9 -9 0.92 1.46 6 9 -10 2.95 2.41 -6 9 -10 3.18 2.38 -6 9 -11 1.34 1.31 -6 9 -12 6.81 3.50 7 9 0 1.82 2.60 7 9 1 3.37 2.14 7 9 -1 0.24 1.52 7 9 2 47.14 8.90 7 9 -2 43.08 9.20 7 9 3 1.36 2.72 7 9 -3 4.25 3.73 7 9 4 26.88 6.67 7 9 -4 33.29 8.30 -7 9 -4 27.02 7.21 -7 9 -5 3.73 3.15 7 9 -5 7.42 4.27 7 9 -6 17.29 6.36 -7 9 -6 16.70 5.67 7 9 -7 3.78 3.51 -7 9 -7 5.31 3.77 -7 9 -8 82.46 12.65 7 9 -8 78.89 13.13 -7 9 -9 5.06 3.52 -7 9 -10 3.53 2.58 -7 9 -11 2.49 2.33 -7 9 -12 39.41 8.80 -7 9 -13 1.96 2.44 8 9 0 4.34 3.18 8 9 1 0.78 1.55 8 9 -1 1.80 1.88 8 9 2 4.27 2.70 8 9 -2 1.87 2.48 8 9 3 2.92 2.75 8 9 -3 5.47 3.87 8 9 4 2.71 2.37 8 9 -4 1.70 2.14 -8 9 -4 2.77 3.02 8 9 -5 7.51 4.59 -8 9 -5 7.88 4.73 8 9 -6 0.56 1.44 -8 9 -6 4.74 3.95 8 9 -7 0.66 2.41 -8 9 -7 0.66 1.91 -8 9 -8 4.84 3.43 -8 9 -9 -3.24 2.76 -8 9 -10 6.95 4.45 -8 9 -11 4.15 3.18 -8 9 -12 5.89 3.71 9 9 0 30.23 7.72 9 9 1 28.41 7.55 9 9 -1 29.17 7.81 9 9 2 4.53 3.54 9 9 -2 4.70 4.06 9 9 3 3.52 2.93 9 9 -3 0.16 1.76 -9 9 -3 0.50 1.17 9 9 -4 6.77 3.70 -9 9 -4 6.72 4.67 -9 9 -5 64.53 11.67 9 9 -5 63.27 12.06 -9 9 -6 18.79 6.59 10 9 0 8.32 4.87 10 9 1 7.94 4.23 10 9 -1 9.98 4.72 10 9 2 0.44 1.65 10 9 -2 3.87 3.40 10 9 3 5.17 3.26 10 9 -3 6.91 4.63 11 9 0 7.80 4.62 11 9 1 7.23 4.51 11 9 2 12.58 5.47 11 9 3 61.13 11.18 0 10 0 53.24 9.90 0 10 -1 -0.43 1.80 0 10 -2 9.28 3.99 0 10 -3 1.85 3.38 0 10 -4 20.41 6.42 0 10 -5 0.32 1.36 0 10 -6 42.51 9.37 0 10 -7 1.53 1.77 0 10 -8 -2.91 3.13 1 10 0 2.47 1.60 1 10 -1 2.10 1.63 1 10 1 0.82 1.33 1 10 -2 4.44 2.69 1 10 2 0.71 1.56 1 10 -3 4.67 3.06 1 10 3 4.49 2.73 1 10 -4 9.75 4.22 -1 10 -4 12.39 5.11 1 10 -5 4.78 3.38 -1 10 -5 0.42 2.09 1 10 -6 16.13 5.64 -1 10 -6 16.74 6.29 1 10 -7 5.24 3.65 -1 10 -7 8.47 4.61 1 10 -8 -1.19 3.07 -1 10 -8 -3.52 3.54 2 10 0 -0.75 2.40 2 10 1 1.60 2.32 2 10 -1 4.21 3.29 2 10 2 11.39 4.60 2 10 -2 8.26 3.79 2 10 3 17.26 5.49 2 10 -3 18.56 6.02 2 10 -4 10.69 5.18 2 10 -5 3.53 3.25 2 10 -6 11.20 5.21 2 10 -7 35.02 8.77 3 10 0 5.44 3.45 3 10 1 7.94 4.04 3 10 -1 4.46 3.58 3 10 2 8.21 4.31 3 10 -2 13.58 5.63 3 10 3 50.79 9.37 3 10 -3 54.36 10.62 3 10 -4 27.34 7.74 3 10 -5 20.25 6.95 3 10 -6 4.94 3.83 3 10 -7 -2.65 2.59 4 10 0 20.30 6.17 4 10 1 10.92 4.90 4 10 -1 6.74 3.73 4 10 2 5.13 3.20 4 10 -2 3.52 2.70 4 10 -3 1.27 1.98 4 10 -4 8.33 4.09 4 10 -5 14.85 5.65 4 10 -6 9.00 4.16 5 10 0 -1.46 2.12 5 10 1 5.15 2.88 5 10 -1 8.09 3.93 5 10 2 6.81 3.96 5 10 -2 4.27 2.30 5 10 -3 1.41 1.62 5 10 -4 0.28 1.84 5 10 -5 4.37 3.62 6 10 0 -0.04 1.70 6 10 1 4.11 2.99 6 10 -1 4.36 3.30 6 10 2 14.41 5.31 6 10 -2 16.45 5.88 6 10 -3 3.76 2.61 6 10 -4 14.40 5.98 -6 10 -9 2.29 1.97 7 10 0 -3.55 3.21 7 10 1 2.69 2.91 7 10 -1 0.86 1.21 7 10 2 -2.86 3.12 7 10 -2 -2.78 2.63 7 10 -3 -0.11 1.23 8 10 0 0.79 1.68 8 10 1 6.34 3.80 8 10 -1 6.09 3.64 9 10 1 6.08 3.71 1 11 0 6.68 4.11 1 11 -1 7.87 4.28 2 11 0 0.57 1.61 2 11 -1 2.15 2.53 3 11 0 1.54 1.30 3 11 -1 -1.60 1.06 4 11 0 5.86 3.76 TITL smz_f1_250 in Pnma REM Pnma (#62, found as Pbnm in bca setting) CELL 0.71073 14.489940 21.910647 8.208588 90.0000 90.0000 90.0000 ZERR 7.00 0.000505 0.000868 0.000371 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 C H N O S UNIT 105.00 105.00 21.00 14.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 82596