data_smz_f1_175 _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 264.31 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 14.4687(6) _cell_length_b 8.1829(9) _cell_length_c 21.8084(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2582.0(3) _cell_formula_units_Z 8 _cell_measurement_temperature 175.0(2) _cell_measurement_reflns_used 2291 _cell_measurement_theta_min 3.8550 _cell_measurement_theta_max 28.5850 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.360 _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 0.251 _shelx_estimated_absorpt_T_min 0.885 _shelx_estimated_absorpt_T_max 0.952 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.97919 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; 'Fri Dec 12 05:27:49 2014' ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 175.0(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 8151 _diffrn_reflns_av_unetI/netI 0.0689 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.380 _diffrn_reflns_theta_max 28.988 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.877 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.877 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.634 _diffrn_reflns_point_group_measured_fraction_full 0.749 _reflns_number_total 4347 _reflns_number_gt 3065 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.412 _reflns_Friedel_fraction_max 0.380 _reflns_Friedel_fraction_full 0.487 _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 ; 'Fri Dec 12 05:27:49 2014' ; _computing_cell_refinement ; 'Fri Dec 12 05:27:49 2014' ; _computing_data_reduction ; 'Fri Dec 12 05:27:49 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^)+(0.0366P)^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 753 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.03(10) _chemical_absolute_configuration ad _refine_ls_number_reflns 4347 _refine_ls_number_parameters 343 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0797 _refine_ls_R_factor_gt 0.0499 _refine_ls_wR_factor_ref 0.0959 _refine_ls_wR_factor_gt 0.0873 _refine_ls_goodness_of_fit_ref 0.970 _refine_ls_restrained_S_all 0.970 _refine_ls_shift/su_max 0.030 _refine_ls_shift/su_mean 0.001 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 0.35581(7) 0.50535(15) 0.65638(6) 0.0229(3) Uani 1 1 d . . . . . S2 S 0.42199(7) 0.50216(17) 0.34683(6) 0.0222(3) Uani 1 1 d . . . . . O1 O 0.3128(2) 0.6302(4) 0.69216(17) 0.0301(8) Uani 1 1 d . . . . . O2 O 0.45326(19) 0.4778(4) 0.66268(17) 0.0287(8) Uani 1 1 d . . . . . O3 O 0.32428(19) 0.5295(4) 0.34015(18) 0.0297(8) Uani 1 1 d . . . . . O4 O 0.4644(2) 0.3745(4) 0.31106(17) 0.0280(8) Uani 1 1 d . . . . . N1 N 0.1590(3) -0.1167(5) 0.6879(3) 0.0352(12) Uani 1 1 d D . . . . N2 N 0.3463(3) 0.5528(5) 0.5829(2) 0.0249(10) Uani 1 1 d D . . . . N3 N 0.1870(3) 0.5921(5) 0.5834(2) 0.0269(10) Uani 1 1 d . . . . . N4 N 0.2725(3) 0.5693(6) 0.4904(2) 0.0368(12) Uani 1 1 d . . . . . N5 N 0.6199(3) 1.1202(5) 0.3057(2) 0.0422(13) Uani 1 1 d . . . . . H5A H 0.6764 1.1192 0.2935 0.055 Uiso 1 1 calc R U . . . H5B H 0.5925 1.2116 0.3125 0.055 Uiso 1 1 calc R U . . . N6 N 0.4321(3) 0.4579(5) 0.4204(2) 0.0276(11) Uani 1 1 d D . . . . N7 N 0.5904(3) 0.4123(5) 0.4191(2) 0.0271(10) Uani 1 1 d . . . . . N8 N 0.5048(3) 0.4346(6) 0.5125(2) 0.0353(11) Uani 1 1 d . . . . . C1 C 0.2972(3) 0.3222(6) 0.6660(3) 0.0215(12) Uani 1 1 d . . . . . C2 C 0.2070(3) 0.3197(6) 0.6897(2) 0.0226(11) Uani 1 1 d . . . . . H2 H 0.1779 0.4169 0.7003 0.029 Uiso 1 1 calc R U . . . C3 C 0.1619(3) 0.1738(6) 0.6969(3) 0.0220(12) Uani 1 1 d . . . . . H3 H 0.1019 0.1728 0.7123 0.029 Uiso 1 1 calc R U . . . C4 C 0.2048(3) 0.0267(6) 0.6816(2) 0.0244(11) Uani 1 1 d . . . . . C5 C 0.2942(3) 0.0307(6) 0.6575(3) 0.0303(13) Uani 1 1 d . . . . . H5 H 0.3231 -0.0666 0.6465 0.039 Uiso 1 1 calc R U . . . C6 C 0.3403(3) 0.1768(6) 0.6495(3) 0.0258(12) Uani 1 1 d . . . . . H6 H 0.3998 0.1780 0.6333 0.034 Uiso 1 1 calc R U . . . C7 C 0.2640(3) 0.5723(6) 0.5509(2) 0.0249(12) Uani 1 1 d . . . . . C8 C 0.1939(4) 0.5934(9) 0.4594(3) 0.0549(19) Uani 1 1 d . . . . . H8 H 0.1959 0.5954 0.4167 0.071 Uiso 1 1 calc R U . . . C9 C 0.1105(4) 0.6152(8) 0.4881(3) 0.0492(17) Uani 1 1 d . . . . . H9 H 0.0567 0.6313 0.4655 0.064 Uiso 1 1 calc R U . . . C10 C 0.1085(3) 0.6125(7) 0.5504(3) 0.0328(13) Uani 1 1 d . . . . . C11 C 0.0222(3) 0.6316(7) 0.5867(3) 0.0438(15) Uani 1 1 d . . . . . H11A H 0.0207 0.7386 0.6047 0.057 Uiso 1 1 calc R U . . . H11B H 0.0204 0.5505 0.6184 0.057 Uiso 1 1 calc R U . . . H11C H -0.0303 0.6181 0.5602 0.057 Uiso 1 1 calc R U . . . C12 C 0.4812(3) 0.6830(6) 0.3341(2) 0.0223(11) Uani 1 1 d . . . . . C13 C 0.4364(3) 0.8304(6) 0.3442(3) 0.0299(13) Uani 1 1 d . . . . . H13 H 0.3752 0.8309 0.3572 0.039 Uiso 1 1 calc R U . . . C14 C 0.4819(3) 0.9752(6) 0.3353(3) 0.0325(13) Uani 1 1 d . . . . . H14 H 0.4517 1.0734 0.3431 0.042 Uiso 1 1 calc R U . . . C15 C 0.5738(3) 0.9765(6) 0.3144(2) 0.0280(12) Uani 1 1 d . . . . . C16 C 0.6179(3) 0.8267(6) 0.3035(2) 0.0260(12) Uani 1 1 d . . . . . H16 H 0.6788 0.8253 0.2898 0.034 Uiso 1 1 calc R U . . . C17 C 0.5717(3) 0.6819(6) 0.3130(3) 0.0240(13) Uani 1 1 d . . . . . H17 H 0.6012 0.5831 0.3053 0.031 Uiso 1 1 calc R U . . . C18 C 0.5144(3) 0.4330(6) 0.4516(3) 0.0263(12) Uani 1 1 d . . . . . C19 C 0.5828(4) 0.4042(9) 0.5436(3) 0.0536(19) Uani 1 1 d . . . . . H19 H 0.5808 0.4015 0.5862 0.070 Uiso 1 1 calc R U . . . C20 C 0.6657(4) 0.3771(8) 0.5147(3) 0.0522(18) Uani 1 1 d . . . . . H20 H 0.7188 0.3539 0.5370 0.068 Uiso 1 1 calc R U . . . C21 C 0.6682(4) 0.3852(7) 0.4515(3) 0.0331(13) Uani 1 1 d . . . . . C22 C 0.7544(3) 0.3630(8) 0.4141(3) 0.0492(17) Uani 1 1 d . . . . . H22A H 0.8073 0.3626 0.4407 0.064 Uiso 1 1 calc R U . . . H22B H 0.7599 0.4512 0.3853 0.064 Uiso 1 1 calc R U . . . H22C H 0.7513 0.2611 0.3924 0.064 Uiso 1 1 calc R U . . . H1N1 H 0.109(2) -0.117(6) 0.711(2) 0.039(15) Uiso 1 1 d D . . . . H2N1 H 0.193(3) -0.205(5) 0.682(3) 0.07(2) Uiso 1 1 d D . . . . H1N2 H 0.393(2) 0.517(5) 0.559(2) 0.029(14) Uiso 1 1 d D . . . . H1N6 H 0.378(3) 0.494(7) 0.438(3) 0.060(19) 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 0.0215(5) 0.0264(7) 0.0208(6) 0.0030(7) -0.0008(5) -0.0018(6) S2 0.0205(5) 0.0256(7) 0.0204(7) 0.0022(7) -0.0009(5) -0.0020(6) O1 0.0370(19) 0.0253(19) 0.028(2) -0.0005(18) -0.0014(17) -0.0017(15) O2 0.0228(15) 0.036(2) 0.028(2) 0.006(2) -0.0048(16) -0.0030(15) O3 0.0193(15) 0.041(2) 0.029(2) 0.004(2) -0.0024(16) -0.0032(14) O4 0.0310(19) 0.025(2) 0.028(2) -0.0029(17) -0.0033(16) 0.0000(15) N1 0.029(2) 0.026(2) 0.051(3) -0.004(2) 0.016(2) -0.002(2) N2 0.017(2) 0.037(3) 0.021(3) 0.005(2) 0.0003(18) 0.0013(17) N3 0.023(2) 0.027(2) 0.032(3) 0.001(2) 0.002(2) 0.0007(19) N4 0.026(2) 0.062(3) 0.023(3) 0.005(2) -0.001(2) 0.011(2) N5 0.038(2) 0.023(2) 0.066(4) -0.005(2) 0.014(3) -0.0056(19) N6 0.022(2) 0.041(3) 0.020(3) 0.008(2) 0.0028(18) 0.004(2) N7 0.025(2) 0.033(3) 0.023(3) 0.001(2) 0.0010(18) 0.0027(19) N8 0.030(2) 0.054(3) 0.021(3) 0.003(2) -0.004(2) 0.010(2) C1 0.021(2) 0.023(3) 0.020(3) 0.000(2) -0.001(2) 0.000(2) C2 0.025(3) 0.026(3) 0.017(3) 0.000(2) -0.002(2) 0.004(2) C3 0.018(2) 0.033(3) 0.015(3) -0.004(3) 0.004(2) 0.001(2) C4 0.023(2) 0.030(3) 0.020(3) 0.000(2) 0.0000(19) 0.000(2) C5 0.030(3) 0.023(3) 0.038(3) -0.004(3) 0.007(3) 0.003(2) C6 0.019(2) 0.031(3) 0.027(3) 0.002(3) 0.006(2) 0.004(2) C7 0.025(3) 0.025(3) 0.025(3) 0.005(2) -0.002(2) 0.000(2) C8 0.038(4) 0.098(6) 0.029(4) 0.005(4) -0.003(3) 0.022(3) C9 0.029(3) 0.086(5) 0.033(4) -0.001(4) -0.010(3) 0.016(3) C10 0.023(3) 0.036(3) 0.039(4) -0.001(3) -0.001(3) 0.004(2) C11 0.028(3) 0.056(4) 0.048(4) -0.006(3) 0.003(3) 0.004(3) C12 0.024(2) 0.024(3) 0.019(3) 0.003(2) -0.001(2) -0.002(2) C13 0.022(3) 0.028(3) 0.040(4) -0.001(3) 0.007(3) 0.002(2) C14 0.030(2) 0.023(3) 0.045(4) -0.001(3) 0.002(2) 0.007(2) C15 0.031(3) 0.029(3) 0.025(3) -0.004(2) 0.003(2) -0.002(2) C16 0.025(3) 0.028(3) 0.026(3) -0.001(3) 0.004(2) -0.004(2) C17 0.023(3) 0.023(3) 0.026(3) -0.004(3) 0.000(2) 0.003(2) C18 0.023(3) 0.027(3) 0.029(3) 0.005(2) -0.005(2) 0.001(2) C19 0.034(3) 0.095(5) 0.032(4) -0.002(4) -0.008(3) 0.015(3) C20 0.028(3) 0.085(5) 0.043(4) -0.003(4) -0.008(3) 0.023(3) C21 0.027(3) 0.039(3) 0.034(4) -0.003(3) 0.000(3) 0.005(2) C22 0.025(3) 0.065(4) 0.058(4) -0.008(4) 0.001(3) 0.010(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 1.429(3) . ? S1 O2 1.435(3) . ? S1 N2 1.654(5) . ? S1 C1 1.734(5) . ? S2 O3 1.439(3) . ? S2 O4 1.441(3) . ? S2 N6 1.652(5) . ? S2 C12 1.733(5) . ? N1 C4 1.354(6) . ? N1 H1N1 0.88(2) . ? N1 H2N1 0.88(2) . ? N2 C7 1.389(6) . ? N2 H1N2 0.90(2) . ? N3 C7 1.330(6) . ? N3 C10 1.355(7) . ? N4 C7 1.327(7) . ? N4 C8 1.338(7) . ? N5 C15 1.365(6) . ? N5 H5A 0.8600 . ? N5 H5B 0.8600 . ? N6 C18 1.387(6) . ? N6 H1N6 0.92(2) . ? N7 C18 1.320(6) . ? N7 C21 1.347(7) . ? N8 C18 1.337(7) . ? N8 C19 1.340(7) . ? C1 C6 1.391(7) . ? C1 C2 1.404(6) . ? C2 C3 1.370(7) . ? C2 H2 0.9300 . ? C3 C4 1.396(7) . ? C3 H3 0.9300 . ? C4 C5 1.398(6) . ? C5 C6 1.380(7) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.371(7) . ? C8 H8 0.9300 . ? C9 C10 1.360(9) . ? C9 H9 0.9300 . ? C10 C11 1.487(7) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.387(7) . ? C12 C17 1.388(6) . ? C13 C14 1.369(7) . ? C13 H13 0.9300 . ? C14 C15 1.406(6) . ? C14 H14 0.9300 . ? C15 C16 1.403(7) . ? C16 C17 1.376(7) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C19 C20 1.373(8) . ? C19 H19 0.9300 . ? C20 C21 1.379(9) . ? C20 H20 0.9300 . ? C21 C22 1.502(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 119.2(2) . . ? O1 S1 N2 109.0(2) . . ? O2 S1 N2 102.2(2) . . ? O1 S1 C1 109.8(2) . . ? O2 S1 C1 109.5(2) . . ? N2 S1 C1 106.2(3) . . ? O3 S2 O4 118.5(2) . . ? O3 S2 N6 102.7(2) . . ? O4 S2 N6 109.2(2) . . ? O3 S2 C12 109.7(2) . . ? O4 S2 C12 108.8(2) . . ? N6 S2 C12 107.4(2) . . ? C4 N1 H1N1 117(3) . . ? C4 N1 H2N1 115(4) . . ? H1N1 N1 H2N1 123(5) . . ? C7 N2 S1 125.8(3) . . ? C7 N2 H1N2 112(3) . . ? S1 N2 H1N2 115(3) . . ? C7 N3 C10 115.7(5) . . ? C7 N4 C8 114.9(5) . . ? C15 N5 H5A 120.0 . . ? C15 N5 H5B 120.0 . . ? H5A N5 H5B 120.0 . . ? C18 N6 S2 125.8(4) . . ? C18 N6 H1N6 124(4) . . ? S2 N6 H1N6 106(4) . . ? C18 N7 C21 115.7(5) . . ? C18 N8 C19 114.4(5) . . ? C6 C1 C2 120.0(4) . . ? C6 C1 S1 119.2(3) . . ? C2 C1 S1 120.8(4) . . ? C3 C2 C1 119.9(4) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 120.8(4) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? N1 C4 C5 120.8(4) . . ? N1 C4 C3 120.4(4) . . ? C5 C4 C3 118.8(4) . . ? C6 C5 C4 121.0(4) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C6 C1 119.5(4) . . ? C5 C6 H6 120.3 . . ? C1 C6 H6 120.3 . . ? N4 C7 N3 127.7(5) . . ? N4 C7 N2 114.7(5) . . ? N3 C7 N2 117.7(5) . . ? N4 C8 C9 122.4(6) . . ? N4 C8 H8 118.8 . . ? C9 C8 H8 118.8 . . ? C10 C9 C8 118.2(6) . . ? C10 C9 H9 120.9 . . ? C8 C9 H9 120.9 . . ? N3 C10 C9 121.0(5) . . ? N3 C10 C11 115.8(5) . . ? C9 C10 C11 123.2(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 120.0(4) . . ? C13 C12 S2 119.1(3) . . ? C17 C12 S2 120.9(4) . . ? C14 C13 C12 120.4(4) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C13 C14 C15 120.5(4) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? N5 C15 C16 120.4(4) . . ? N5 C15 C14 120.9(4) . . ? C16 C15 C14 118.6(4) . . ? C17 C16 C15 120.4(4) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C12 120.2(4) . . ? C16 C17 H17 119.9 . . ? C12 C17 H17 119.9 . . ? N7 C18 N8 128.5(5) . . ? N7 C18 N6 118.1(5) . . ? N8 C18 N6 113.4(4) . . ? N8 C19 C20 122.2(6) . . ? N8 C19 H19 118.9 . . ? C20 C19 H19 118.9 . . ? C19 C20 C21 118.3(6) . . ? C19 C20 H20 120.9 . . ? C21 C20 H20 120.9 . . ? N7 C21 C20 120.7(5) . . ? N7 C21 C22 115.3(5) . . ? C20 C21 C22 123.9(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 -61.0(5) . . . . ? O2 S1 N2 C7 171.9(4) . . . . ? C1 S1 N2 C7 57.2(5) . . . . ? O3 S2 N6 C18 -174.9(4) . . . . ? O4 S2 N6 C18 58.5(5) . . . . ? C12 S2 N6 C18 -59.3(5) . . . . ? O1 S1 C1 C6 -162.6(4) . . . . ? O2 S1 C1 C6 -29.9(5) . . . . ? N2 S1 C1 C6 79.8(5) . . . . ? O1 S1 C1 C2 18.0(5) . . . . ? O2 S1 C1 C2 150.7(4) . . . . ? N2 S1 C1 C2 -99.7(5) . . . . ? C6 C1 C2 C3 0.6(8) . . . . ? S1 C1 C2 C3 180.0(4) . . . . ? C1 C2 C3 C4 0.5(7) . . . . ? C2 C3 C4 N1 -178.8(5) . . . . ? C2 C3 C4 C5 -1.3(8) . . . . ? N1 C4 C5 C6 178.4(5) . . . . ? C3 C4 C5 C6 0.9(9) . . . . ? C4 C5 C6 C1 0.2(9) . . . . ? C2 C1 C6 C5 -0.9(8) . . . . ? S1 C1 C6 C5 179.6(5) . . . . ? C8 N4 C7 N3 1.7(9) . . . . ? C8 N4 C7 N2 -177.9(5) . . . . ? C10 N3 C7 N4 -0.4(8) . . . . ? C10 N3 C7 N2 179.3(4) . . . . ? S1 N2 C7 N4 -163.8(4) . . . . ? S1 N2 C7 N3 16.5(7) . . . . ? C7 N4 C8 C9 -1.6(9) . . . . ? N4 C8 C9 C10 0.2(11) . . . . ? C7 N3 C10 C9 -1.2(8) . . . . ? C7 N3 C10 C11 178.9(5) . . . . ? C8 C9 C10 N3 1.3(10) . . . . ? C8 C9 C10 C11 -178.8(6) . . . . ? O3 S2 C12 C13 25.6(5) . . . . ? O4 S2 C12 C13 156.6(4) . . . . ? N6 S2 C12 C13 -85.3(5) . . . . ? O3 S2 C12 C17 -153.3(4) . . . . ? O4 S2 C12 C17 -22.3(5) . . . . ? N6 S2 C12 C17 95.8(5) . . . . ? C17 C12 C13 C14 -1.9(9) . . . . ? S2 C12 C13 C14 179.1(5) . . . . ? C12 C13 C14 C15 1.4(9) . . . . ? C13 C14 C15 N5 -179.6(6) . . . . ? C13 C14 C15 C16 -0.6(9) . . . . ? N5 C15 C16 C17 179.2(5) . . . . ? C14 C15 C16 C17 0.1(8) . . . . ? C15 C16 C17 C12 -0.6(8) . . . . ? C13 C12 C17 C16 1.5(8) . . . . ? S2 C12 C17 C16 -179.6(4) . . . . ? C21 N7 C18 N8 1.8(8) . . . . ? C21 N7 C18 N6 -178.7(5) . . . . ? C19 N8 C18 N7 -3.0(9) . . . . ? C19 N8 C18 N6 177.5(5) . . . . ? S2 N6 C18 N7 -13.4(7) . . . . ? S2 N6 C18 N8 166.1(4) . . . . ? C18 N8 C19 C20 1.2(9) . . . . ? N8 C19 C20 C21 1.4(11) . . . . ? C18 N7 C21 C20 1.2(8) . . . . ? C18 N7 C21 C22 -179.6(5) . . . . ? C19 C20 C21 N7 -2.7(10) . . . . ? C19 C20 C21 C22 178.1(6) . . . . ? _refine_diff_density_max 0.243 _refine_diff_density_min -0.349 _refine_diff_density_rms 0.053 _shelxl_version_number 2014/6 _shelx_res_file ; TITL smz_f1_175_a.res in Pna2(1) REM Old TITL smz_f1_175 in Pnma REM SHELXT solution in Pna2(1) REM R1 0.115, Rweak 0.170, Alpha 0.009, Orientation as input REM Flack x = 0.030 ( 0.098 ) from Parsons' quotients REM Formula found by SHELXT: C27 N3 O4 S2 CELL 0.71073 14.4687 8.1829 21.8084 90.000 90.000 90.000 ZERR 8.000 0.0006 0.0009 0.0004 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 FMAP 2 PLAN -32 BOND $H L.S. 12 SIZE 0.50 0.40 0.20 ACTA CONF HTAB DFIX .89 .02 N1 H1N1 N1 H2N1 N2 H1N2 N6 H1N6 LIST 4 WGHT 0.036600 FVAR 0.35213 S1 5 0.355811 0.505347 0.656375 11.00000 0.02148 0.02636 = 0.02079 0.00295 -0.00075 -0.00181 S2 5 0.421992 0.502157 0.346827 11.00000 0.02051 0.02559 = 0.02041 0.00219 -0.00087 -0.00196 O1 4 0.312776 0.630230 0.692155 11.00000 0.03697 0.02528 = 0.02803 -0.00046 -0.00145 -0.00175 O2 4 0.453262 0.477785 0.662677 11.00000 0.02278 0.03554 = 0.02789 0.00616 -0.00484 -0.00303 O3 4 0.324278 0.529524 0.340149 11.00000 0.01930 0.04066 = 0.02912 0.00414 -0.00239 -0.00325 O4 4 0.464446 0.374500 0.311063 11.00000 0.03097 0.02486 = 0.02802 -0.00285 -0.00329 0.00002 N1 3 0.159024 -0.116672 0.687882 11.00000 0.02863 0.02587 = 0.05119 -0.00396 0.01581 -0.00235 N2 3 0.346299 0.552765 0.582917 11.00000 0.01749 0.03657 = 0.02056 0.00482 0.00028 0.00129 N3 3 0.187029 0.592122 0.583448 11.00000 0.02268 0.02651 = 0.03165 0.00130 0.00170 0.00075 N4 3 0.272520 0.569329 0.490381 11.00000 0.02608 0.06171 = 0.02269 0.00453 -0.00072 0.01145 N5 3 0.619905 1.120184 0.305714 11.00000 0.03775 0.02321 = 0.06551 -0.00523 0.01420 -0.00561 AFIX 93 H5A 2 0.676406 1.119248 0.293475 11.00000 -1.30000 H5B 2 0.592455 1.211641 0.312480 11.00000 -1.30000 AFIX 0 N6 3 0.432076 0.457938 0.420417 11.00000 0.02242 0.04056 = 0.01995 0.00794 0.00276 0.00357 N7 3 0.590448 0.412252 0.419051 11.00000 0.02528 0.03301 = 0.02299 0.00082 0.00103 0.00271 N8 3 0.504797 0.434621 0.512550 11.00000 0.03003 0.05438 = 0.02142 0.00312 -0.00401 0.01034 C1 1 0.297212 0.322239 0.666032 11.00000 0.02109 0.02320 = 0.02014 -0.00028 -0.00100 0.00000 C2 1 0.206988 0.319668 0.689653 11.00000 0.02466 0.02625 = 0.01703 0.00013 -0.00177 0.00405 AFIX 43 H2 2 0.177876 0.416904 0.700346 11.00000 -1.30000 AFIX 0 C3 1 0.161852 0.173807 0.696941 11.00000 0.01761 0.03295 = 0.01539 -0.00374 0.00362 0.00065 AFIX 43 H3 2 0.101886 0.172824 0.712290 11.00000 -1.30000 AFIX 0 C4 1 0.204790 0.026654 0.681607 11.00000 0.02322 0.03010 = 0.01999 -0.00015 0.00005 0.00040 C5 1 0.294242 0.030653 0.657452 11.00000 0.02963 0.02314 = 0.03805 -0.00381 0.00696 0.00260 AFIX 43 H5 2 0.323130 -0.066625 0.646547 11.00000 -1.30000 AFIX 0 C6 1 0.340346 0.176808 0.649542 11.00000 0.01935 0.03083 = 0.02721 0.00156 0.00638 0.00404 AFIX 43 H6 2 0.399782 0.178047 0.633313 11.00000 -1.30000 AFIX 0 C7 1 0.263977 0.572256 0.550940 11.00000 0.02491 0.02522 = 0.02453 0.00518 -0.00157 -0.00011 C8 1 0.193879 0.593378 0.459356 11.00000 0.03812 0.09784 = 0.02882 0.00541 -0.00322 0.02187 AFIX 43 H8 2 0.195870 0.595394 0.416739 11.00000 -1.30000 AFIX 0 C9 1 0.110501 0.615151 0.488073 11.00000 0.02882 0.08557 = 0.03320 -0.00145 -0.00957 0.01587 AFIX 43 H9 2 0.056716 0.631312 0.465525 11.00000 -1.30000 AFIX 0 C10 1 0.108525 0.612491 0.550414 11.00000 0.02271 0.03616 = 0.03950 -0.00145 -0.00137 0.00389 C11 1 0.022185 0.631612 0.586661 11.00000 0.02766 0.05618 = 0.04752 -0.00553 0.00281 0.00444 AFIX 137 H11A 2 0.020673 0.738560 0.604728 11.00000 -1.30000 H11B 2 0.020433 0.550501 0.618444 11.00000 -1.30000 H11C 2 -0.030310 0.618123 0.560219 11.00000 -1.30000 AFIX 0 C12 1 0.481214 0.683038 0.334063 11.00000 0.02418 0.02425 = 0.01852 0.00284 -0.00072 -0.00157 C13 1 0.436426 0.830415 0.344218 11.00000 0.02158 0.02845 = 0.03962 -0.00109 0.00732 0.00233 AFIX 43 H13 2 0.375184 0.830885 0.357166 11.00000 -1.30000 AFIX 0 C14 1 0.481865 0.975174 0.335289 11.00000 0.02981 0.02257 = 0.04520 -0.00141 0.00169 0.00717 AFIX 43 H14 2 0.451708 1.073360 0.343095 11.00000 -1.30000 AFIX 0 C15 1 0.573808 0.976545 0.314399 11.00000 0.03065 0.02860 = 0.02489 -0.00387 0.00328 -0.00214 C16 1 0.617948 0.826742 0.303494 11.00000 0.02472 0.02754 = 0.02563 -0.00070 0.00446 -0.00431 AFIX 43 H16 2 0.678793 0.825252 0.289758 11.00000 -1.30000 AFIX 0 C17 1 0.571738 0.681934 0.313005 11.00000 0.02350 0.02255 = 0.02603 -0.00435 -0.00017 0.00281 AFIX 43 H17 2 0.601246 0.583076 0.305301 11.00000 -1.30000 AFIX 0 C18 1 0.514393 0.432976 0.451593 11.00000 0.02326 0.02698 = 0.02878 0.00537 -0.00504 0.00066 C19 1 0.582824 0.404248 0.543617 11.00000 0.03450 0.09467 = 0.03173 -0.00247 -0.00819 0.01470 AFIX 43 H19 2 0.580793 0.401462 0.586227 11.00000 -1.30000 AFIX 0 C20 1 0.665699 0.377094 0.514655 11.00000 0.02815 0.08499 = 0.04333 -0.00305 -0.00789 0.02293 AFIX 43 H20 2 0.718798 0.353860 0.537049 11.00000 -1.30000 AFIX 0 C21 1 0.668159 0.385165 0.451511 11.00000 0.02659 0.03892 = 0.03379 -0.00284 0.00047 0.00510 C22 1 0.754444 0.363010 0.414105 11.00000 0.02521 0.06475 = 0.05761 -0.00762 0.00112 0.00958 AFIX 137 H22A 2 0.807263 0.362589 0.440746 11.00000 -1.30000 H22B 2 0.759912 0.451158 0.385284 11.00000 -1.30000 H22C 2 0.751295 0.261125 0.392381 11.00000 -1.30000 AFIX 0 H1N1 2 0.109191 -0.116734 0.711326 11.00000 0.03881 H2N1 2 0.192778 -0.205078 0.681628 11.00000 0.06940 H1N2 2 0.392523 0.517273 0.558811 11.00000 0.02895 H1N6 2 0.378084 0.493741 0.438401 11.00000 0.05983 HKLF 4 REM smz_f1_175_a.res in Pna2(1) REM R1 = 0.0499 for 3065 Fo > 4sig(Fo) and 0.0797 for all 4347 data REM 343 parameters refined using 5 restraints END WGHT 0.0363 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 EQIV $2 x+1/2, -y+3/2, z HTAB C16 O3_$2 HTAB C19 O2 EQIV $3 -x+1/2, y-1/2, z+1/2 HTAB N1 O4_$3 EQIV $4 x, y-1, z HTAB N1 O1_$4 HTAB N2 N8 HTAB N6 N4 REM Highest difference peak 0.243, deepest hole -0.349, 1-sigma level 0.053 Q1 1 0.4746 0.5852 0.3521 11.00000 0.05 0.24 Q2 1 0.3068 0.4156 0.6505 11.00000 0.05 0.22 Q3 1 0.3186 0.5972 0.4735 11.00000 0.05 0.21 Q4 1 0.4259 0.5290 0.6630 11.00000 0.05 0.20 Q5 1 0.7940 0.4732 0.3262 11.00000 0.05 0.20 Q6 1 0.4818 0.2689 0.6681 11.00000 0.05 0.19 Q7 1 0.5966 0.4562 0.3874 11.00000 0.05 0.19 Q8 1 0.1961 0.4986 0.4164 11.00000 0.05 0.19 Q9 1 0.2234 0.3125 0.6536 11.00000 0.05 0.19 Q10 1 0.4398 0.6174 0.3305 11.00000 0.05 0.19 Q11 1 0.1856 0.5356 0.6132 11.00000 0.05 0.19 Q12 1 0.5218 0.3859 0.6822 11.00000 0.05 0.18 Q13 1 0.7231 0.4873 0.2979 11.00000 0.05 0.18 Q14 1 0.3230 0.6766 0.3347 11.00000 0.05 0.18 Q15 1 0.2979 0.4862 0.3720 11.00000 0.05 0.17 Q16 1 0.4694 0.6363 0.6590 11.00000 0.05 0.17 Q17 1 0.8181 0.4445 0.2693 11.00000 0.05 0.17 Q18 1 0.6829 0.8105 0.2667 11.00000 0.05 0.17 Q19 1 -0.0407 0.5582 0.5919 11.00000 0.05 0.17 Q20 1 0.5267 0.5694 0.6721 11.00000 0.05 0.17 Q21 1 0.9421 0.3016 0.2491 11.00000 0.05 0.17 Q22 1 -0.0203 0.5026 0.6758 11.00000 0.05 0.17 Q23 1 0.2989 -0.1112 0.6196 11.00000 0.05 0.17 Q24 1 0.1732 0.1064 0.6813 11.00000 0.05 0.17 Q25 1 0.3402 0.3842 0.6685 11.00000 0.05 0.17 Q26 1 0.4415 0.4870 0.3909 11.00000 0.05 0.17 Q27 1 0.0805 0.2051 0.7319 11.00000 0.05 0.17 Q28 1 0.0122 0.5294 0.5784 11.00000 0.05 0.17 Q29 1 0.7617 0.3613 0.3663 11.00000 0.05 0.16 Q30 1 0.2799 0.6263 0.7482 11.00000 0.05 0.16 Q31 1 0.5356 0.4095 0.5224 11.00000 0.05 0.16 Q32 1 0.0417 0.8601 0.5816 11.00000 0.05 0.16 ; _shelx_res_checksum 23501 _shelx_hkl_file ; 0 0 4 2067.02 14.11 0 0 5 -0.28 1.42 0 0 6 9999.00 37.64 0 0 7 11.00 2.53 0 0 8 7597.55 37.56 0 0 9 32.85 3.63 0 0 10 140.30 5.88 0 0 11 2.22 1.81 0 0 12 1996.10 23.47 0 0 13 28.34 3.54 0 0 14 23.11 3.20 0 0 15 3.32 2.25 0 0 16 202.24 8.54 0 0 -17 43.12 9.42 0 0 17 5.99 2.52 0 0 -18 65.15 10.45 0 0 -19 33.92 9.19 0 0 -20 431.46 21.53 0 0 -21 32.73 9.10 0 0 -22 52.75 10.05 0 0 -23 12.45 7.76 0 0 -24 3.79 7.01 0 0 -25 12.03 8.18 0 0 -26 431.94 25.97 0 0 -27 22.63 9.20 1 0 4 2.40 1.60 -1 0 -4 -0.14 1.74 -1 0 -5 -0.76 2.13 1 0 5 4.12 2.19 -1 0 -6 -1.08 2.30 1 0 6 1.70 1.98 1 0 7 1.43 1.86 1 0 8 0.16 1.77 1 0 9 1.67 1.81 1 0 10 2.10 2.10 1 0 11 1.33 2.08 -1 0 11 -0.81 1.62 1 0 12 1.59 2.09 -1 0 12 -0.86 1.62 1 0 13 0.83 2.07 -1 0 13 -1.05 1.69 1 0 14 3.08 2.12 -1 0 14 0.84 1.62 1 0 15 4.07 2.69 -1 0 15 0.64 1.61 -1 0 16 0.89 1.76 -1 0 -16 27.07 8.03 -1 0 -17 16.54 7.70 -1 0 17 0.65 1.73 -1 0 -18 6.44 6.40 -1 0 -19 13.65 6.20 1 0 -19 22.43 8.83 -1 0 -20 10.13 6.72 1 0 -20 25.83 8.92 1 0 -21 26.28 8.86 -1 0 -21 8.95 7.07 -1 0 -22 4.39 6.90 1 0 -22 24.82 8.86 -1 0 -23 3.13 6.63 1 0 -23 11.36 7.96 -1 0 -24 6.33 7.18 1 0 -24 15.57 8.20 1 0 -25 7.24 7.24 -1 0 -25 3.47 7.20 1 0 -26 4.85 6.78 -1 0 -26 1.38 6.87 -1 0 -27 -0.90 6.69 1 0 -27 4.48 6.04 2 0 2 3284.94 18.67 -2 0 -3 3542.59 22.23 2 0 3 3355.97 21.93 -2 0 -3 3378.79 23.94 -2 0 -4 4783.34 29.49 2 0 4 4559.06 28.29 -2 0 -4 4645.79 29.52 2 0 5 1063.23 15.21 -2 0 -5 1116.97 15.37 -2 0 -5 1117.67 15.91 -2 0 -6 383.71 9.75 -2 0 -6 374.74 10.40 2 0 6 379.10 9.63 2 0 7 3897.73 31.25 -2 0 -7 3912.46 35.00 -2 0 -7 3995.58 31.95 -2 0 -8 245.24 8.58 2 0 8 261.14 8.64 -2 0 -8 260.65 10.02 -2 0 -9 1040.57 17.86 2 0 9 1031.31 17.47 -2 0 -9 1048.52 20.73 -2 0 -10 1386.92 25.33 -2 0 -10 1395.71 21.33 2 0 10 1364.84 20.70 2 0 11 178.57 8.05 -2 0 -11 228.80 11.93 2 0 12 51.95 5.02 -2 0 -12 76.50 8.42 -2 0 -13 2581.43 39.28 2 0 13 2507.41 30.95 -2 0 14 32.70 3.42 -2 0 -14 122.74 11.55 -2 0 15 389.90 10.51 -2 0 -15 388.51 17.26 -2 0 -16 47.76 8.79 -2 0 16 21.87 3.16 -2 0 17 163.66 7.23 -2 0 -17 185.06 13.59 -2 0 -18 24.55 6.83 -2 0 -19 464.60 21.64 -2 0 -20 56.71 9.86 2 0 -21 151.83 14.36 -2 0 -21 145.14 13.77 2 0 -22 66.48 11.28 -2 0 -22 40.20 8.34 2 0 -23 147.15 14.75 -2 0 -23 134.30 13.96 -2 0 -24 67.51 11.26 2 0 -24 67.70 11.07 2 0 -25 88.57 12.91 -2 0 -25 89.13 12.73 2 0 -26 13.73 8.58 -2 0 -26 7.53 7.33 2 0 -27 20.34 8.79 -2 0 -27 16.90 8.20 -3 0 0 3.57 1.41 3 0 0 -1.32 1.28 -3 0 1 2.69 1.16 3 0 -1 2.67 1.94 -3 0 1 2.42 1.61 -3 0 2 3.95 2.05 3 0 2 -0.42 1.51 3 0 3 -0.29 1.73 -3 0 -3 -2.07 2.05 -3 0 -4 -1.63 2.41 3 0 4 2.76 2.27 -3 0 -5 -0.23 2.72 3 0 5 6.06 2.73 -3 0 -5 5.60 3.68 -3 0 -6 3.10 3.46 -3 0 -6 0.16 2.66 -3 0 -7 1.57 3.18 -3 0 -7 3.16 3.44 -3 0 -8 2.94 3.43 -3 0 -8 1.13 2.75 -3 0 -9 4.56 4.08 -3 0 -9 0.56 2.80 -3 0 -10 -1.95 3.06 -3 0 -10 5.48 3.56 -3 0 -11 5.24 4.73 -3 0 -11 -4.36 3.27 -3 0 -12 7.97 5.20 -3 0 -12 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8.57 -8 4 -8 16.61 2.95 8 -4 -8 7.97 3.10 -8 -4 8 11.04 2.46 8 -4 8 8.23 5.32 -8 -4 9 17.52 2.89 -8 4 -9 22.23 3.54 8 -4 -9 13.89 3.74 8 -4 9 14.53 5.64 -8 4 -10 30.98 4.26 8 -4 -10 28.15 4.83 8 -4 10 19.33 6.71 -8 -4 10 22.08 3.45 8 -4 -11 67.67 7.09 -8 4 -11 68.37 6.04 -8 -4 11 72.51 5.90 8 -4 11 69.06 9.53 -8 4 -12 23.71 4.44 -8 -4 12 18.26 3.76 8 -4 -12 25.63 5.01 8 -4 12 13.59 5.78 -8 4 -13 40.96 5.72 8 -4 -13 31.42 5.74 8 -4 13 37.85 7.97 -8 -4 13 38.73 5.02 -8 4 -14 49.06 6.31 8 -4 14 41.35 8.19 8 -4 -14 38.98 6.38 -8 -4 14 47.85 5.84 8 -4 -15 107.08 10.30 -8 4 -15 112.79 9.17 8 -4 15 111.06 12.10 8 -4 -16 68.85 8.84 -8 4 -16 76.95 8.23 -8 4 -16 91.51 9.56 8 -4 16 78.05 10.83 -8 4 -17 17.40 5.41 8 -4 17 12.33 6.54 8 -4 -17 3.36 4.39 -8 4 -17 10.90 4.71 -8 4 -18 28.14 6.11 8 -4 18 21.09 7.39 8 -4 -18 17.51 5.68 8 -4 19 18.39 7.51 8 -4 -19 7.25 4.91 8 -4 20 3.46 5.85 8 -4 -20 -4.27 6.27 8 -4 21 46.22 10.02 8 -4 -21 28.67 7.07 8 -4 22 28.32 8.27 8 -4 -22 15.56 6.43 8 -4 -23 0.09 5.48 8 -4 -24 33.90 8.47 9 -4 0 215.86 13.00 9 4 0 201.19 13.55 9 -4 1 -1.45 4.33 9 4 1 -0.41 5.15 9 4 -1 -9.15 7.02 9 4 1 1.14 1.10 9 -4 2 72.10 8.41 9 4 2 76.17 9.29 9 4 2 71.66 4.00 9 4 -2 71.47 9.05 9 4 3 12.58 5.60 9 -4 3 12.11 5.12 9 4 3 13.45 2.38 9 4 -3 15.19 6.25 9 4 4 33.96 6.89 9 4 4 32.73 3.47 9 4 -4 47.52 8.65 9 -4 4 40.14 7.21 9 -4 5 49.94 7.77 9 4 -5 59.17 8.83 9 -4 6 114.98 10.71 9 4 -6 146.30 12.61 9 -4 7 -9.37 6.33 9 -4 -8 61.83 5.50 9 -4 8 55.24 8.01 9 -4 -9 87.13 6.85 9 -4 9 83.54 9.69 9 -4 -10 1.54 2.75 9 -4 10 -6.30 6.08 9 -4 -11 142.83 9.57 9 -4 11 128.79 12.21 9 -4 -12 35.98 5.65 9 -4 12 34.59 7.47 9 -4 -13 1.20 3.26 9 -4 13 6.98 6.10 9 -4 -14 15.73 4.76 9 -4 14 15.43 6.17 9 -4 15 7.91 5.90 9 -4 -15 7.73 4.34 9 -4 16 7.92 6.59 9 -4 -16 -3.23 4.50 -9 4 -16 16.57 6.10 9 -4 -17 128.82 11.82 9 -4 17 117.39 13.15 -9 4 -17 134.10 11.86 -9 4 -18 5.94 4.41 9 -4 18 0.01 5.10 9 -4 -18 -1.78 4.88 9 -4 19 6.49 6.30 9 -4 -19 0.91 4.88 9 -4 20 3.10 6.23 9 -4 -20 -2.66 5.24 9 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57.42 8.07 6 -5 4 59.02 4.67 -6 5 4 59.26 3.92 6 5 -4 81.29 10.05 6 -5 4 59.34 7.65 -6 -5 5 23.97 3.72 6 -5 5 16.58 3.01 6 -5 5 20.84 5.55 -6 5 5 21.66 2.89 6 5 -5 39.03 7.74 -6 -5 6 5.62 2.76 6 -5 6 6.75 4.85 6 -5 7 3.25 6.09 -6 -5 7 14.10 3.53 6 -5 8 11.43 5.03 -6 -5 8 16.83 3.92 -6 -5 9 15.98 3.91 6 -5 9 16.40 6.23 -6 -5 10 6.12 3.23 6 -5 10 -0.18 5.84 6 -5 11 -2.20 5.53 -6 -5 11 0.79 2.89 6 -5 12 4.20 4.69 -6 -5 12 4.92 3.42 6 -5 -13 37.26 6.33 6 -5 13 40.23 8.50 -6 -5 13 40.45 6.13 6 -5 -14 5.64 4.49 -6 -5 14 12.58 4.59 6 -5 14 8.30 5.49 6 -5 -15 11.11 5.17 -6 -5 15 10.78 4.58 6 -5 15 7.45 5.53 6 -5 -16 3.21 4.59 -6 -5 16 15.94 5.06 6 -5 16 16.56 6.89 -6 -5 17 21.50 5.77 6 -5 -17 14.79 5.90 6 -5 17 19.67 7.22 -6 -5 18 8.56 5.03 6 -5 -18 8.27 5.25 6 -5 18 6.82 5.96 -6 -5 19 3.25 4.42 6 -5 19 3.87 6.35 6 -5 -19 0.14 4.60 -6 -5 20 3.84 4.53 6 -5 20 6.77 6.86 6 -5 -20 0.84 4.94 6 -5 21 12.64 7.13 6 -5 -21 11.53 6.16 6 -5 -22 16.63 6.95 6 -5 -23 -0.63 5.33 6 -5 -24 5.19 6.07 7 -5 0 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14.17 5.53 9 -5 1 243.28 15.35 9 5 1 243.40 15.67 9 5 -1 230.38 15.54 9 -5 2 3.16 4.91 9 5 2 3.64 5.44 9 5 -2 -1.32 6.87 9 5 3 -0.32 6.29 9 5 -3 5.68 6.98 9 -5 3 3.54 4.77 9 5 4 9.57 6.31 9 -5 4 19.30 6.29 9 5 -4 22.96 7.77 9 5 5 256.76 16.22 9 5 -5 257.73 16.28 9 -5 5 270.73 16.35 9 5 -6 27.43 7.76 9 -5 6 16.23 5.77 9 5 6 3.49 5.89 9 -5 7 37.04 7.69 9 -5 8 1.45 4.69 9 -5 9 -0.65 5.26 9 -5 10 4.75 4.67 9 -5 11 152.71 13.85 9 -5 12 19.21 7.23 9 -5 -13 6.06 3.62 9 -5 13 4.22 4.93 9 -5 -14 12.99 4.52 9 -5 14 7.94 6.03 9 -5 -15 134.36 11.11 9 -5 15 124.68 13.54 9 -5 -16 16.21 5.26 9 -5 16 6.79 6.23 9 -5 -17 6.34 4.42 9 -5 17 11.13 6.75 9 -5 18 0.31 5.93 9 -5 19 4.95 6.18 10 -5 0 82.35 9.40 10 5 0 76.35 9.95 10 -5 1 72.75 9.05 10 5 1 52.15 8.57 10 5 -1 63.05 9.24 10 5 2 27.26 7.32 10 -5 2 28.26 6.52 10 5 -2 23.55 7.19 10 5 3 8.33 6.09 10 5 -3 3.97 6.06 10 -5 3 8.57 5.07 10 5 4 20.39 6.43 10 -5 4 19.66 5.88 10 5 -4 22.77 7.80 10 5 5 -1.43 5.92 10 -5 5 3.11 4.37 10 5 6 0.62 4.99 10 -5 6 1.97 4.79 10 -5 7 10.93 5.45 10 -5 8 17.99 5.91 10 -5 9 3.55 4.98 10 -5 10 9.79 5.21 10 -5 11 -1.15 5.16 10 -5 12 -3.94 6.19 10 -5 13 -1.70 5.24 10 -5 14 -8.18 6.81 10 -5 15 8.65 5.77 10 -5 16 5.41 5.64 10 -5 17 2.43 5.07 10 -5 18 2.30 6.11 11 5 0 -6.48 7.55 11 -5 1 93.75 10.29 11 5 1 86.33 11.12 11 5 -1 82.16 10.56 11 -5 2 66.35 8.98 11 5 2 59.63 9.46 11 5 -2 64.65 9.62 11 5 3 27.51 7.47 11 5 -3 18.64 6.80 11 -5 3 21.38 5.93 11 -5 4 186.91 14.26 11 5 4 184.45 14.91 11 5 -4 186.07 15.00 11 5 5 6.81 5.85 11 -5 5 6.71 5.02 11 5 -5 19.75 7.43 11 -5 6 17.94 6.31 11 5 6 12.82 6.12 11 5 7 19.72 7.16 11 -5 7 19.71 6.27 11 -5 8 203.41 15.48 11 -5 9 52.03 8.80 11 -5 10 0.38 5.04 11 -5 11 -1.66 5.38 11 -5 12 9.53 6.02 11 -5 13 31.31 7.98 11 -5 14 58.37 9.84 11 -5 15 12.01 6.25 11 -5 16 1.62 5.41 -11 5 -17 25.04 6.92 11 -5 17 5.97 5.78 11 -5 18 27.65 8.04 12 5 0 -2.94 6.92 12 5 1 10.37 5.59 12 5 -1 14.96 6.90 12 -5 1 20.27 5.89 12 5 2 33.99 7.99 12 5 -2 46.01 8.78 12 -5 2 39.37 7.36 12 5 3 9.95 6.18 12 -5 3 10.91 5.18 12 5 -3 13.50 6.81 12 5 4 0.99 5.43 12 5 -4 14.39 7.00 12 -5 4 4.14 4.85 12 5 5 -0.60 5.00 12 -5 5 1.38 4.60 12 5 6 -1.88 5.89 12 -5 6 1.66 4.76 12 5 7 1.13 5.55 12 -5 7 4.56 4.89 12 5 8 -3.99 6.31 12 -5 8 3.47 4.98 12 -5 9 6.17 5.30 12 -5 10 26.58 7.39 12 -5 11 5.96 5.10 12 -5 12 4.46 5.26 12 -5 13 2.71 5.40 12 -5 14 -4.09 6.18 12 -5 15 -0.22 5.27 12 -5 16 -3.41 5.59 -12 5 -17 16.83 6.31 12 -5 17 3.11 5.16 13 5 0 -2.31 6.48 13 5 1 74.29 10.85 13 5 -1 83.58 10.99 13 -5 2 118.42 11.82 13 5 2 100.54 11.88 13 5 -2 127.35 13.44 13 5 3 29.58 8.00 13 5 -3 42.43 9.11 13 -5 3 39.84 7.96 13 -5 4 46.61 8.29 13 5 4 38.78 8.60 13 5 -4 53.50 9.74 13 5 5 20.23 6.75 13 5 -5 35.69 9.15 13 -5 5 14.19 5.66 13 -5 6 47.82 8.38 13 5 6 44.44 9.03 13 5 7 30.33 8.18 13 -5 7 30.41 7.34 13 5 8 6.42 5.95 13 -5 8 7.83 5.54 13 5 9 -2.33 5.86 13 -5 9 3.87 5.02 13 -5 10 17.61 6.45 13 -5 11 59.00 9.87 13 -5 12 14.87 6.50 13 -5 13 0.30 4.89 13 -5 14 12.77 6.41 13 -5 15 6.14 5.84 -13 5 -16 30.66 8.04 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16.85 7.40 16 5 2 2.53 5.98 16 5 -2 12.97 7.01 16 5 3 0.01 6.34 16 5 -3 24.07 7.84 16 5 4 2.19 6.38 16 5 -4 25.70 8.53 16 5 5 10.18 6.21 16 5 6 -7.98 6.75 16 5 7 -1.38 5.00 17 5 0 19.75 7.48 17 5 1 11.66 6.98 17 5 -1 24.08 8.08 17 5 2 2.26 5.73 17 5 -2 17.28 7.46 17 5 3 3.45 5.59 17 5 -3 24.65 8.35 0 6 0 602.60 19.69 0 -6 1 1.77 3.98 0 6 1 -4.72 5.34 0 6 -1 -0.61 5.03 0 -6 2 974.53 26.41 0 6 2 974.31 24.75 0 6 -2 922.38 24.43 0 6 3 -2.19 4.68 0 -6 3 3.15 4.92 0 -6 4 535.40 19.93 0 6 4 512.88 18.55 0 6 5 0.35 4.45 0 -6 5 3.87 4.67 0 -6 6 1228.21 30.52 0 -6 7 3.91 4.51 0 -6 8 33.13 6.76 0 -6 9 -2.91 5.42 0 -6 10 210.09 14.04 0 -6 11 -0.54 4.42 0 -6 12 187.63 13.68 0 -6 13 0.40 4.84 0 -6 14 3.99 4.84 0 -6 15 -0.54 5.05 0 -6 16 151.04 13.46 0 -6 17 -0.47 4.63 0 -6 18 4.37 5.31 0 -6 19 1.52 5.33 0 -6 20 70.41 10.72 0 -6 21 3.56 5.80 0 -6 22 169.23 15.95 0 -6 23 7.49 6.56 1 6 0 7.95 5.25 -1 6 0 16.83 5.30 1 -6 1 13.08 5.26 1 6 1 0.65 5.81 -1 6 1 5.55 4.90 1 6 -1 3.95 5.58 -1 6 -1 17.55 5.59 1 -6 2 58.00 7.78 -1 -6 2 66.46 7.61 -1 6 2 45.41 6.45 1 6 2 64.86 8.07 1 6 -2 69.61 8.71 -1 6 -2 80.42 8.23 -1 6 -3 90.93 8.80 1 -6 3 69.88 8.35 -1 -6 3 66.03 7.74 1 6 3 60.57 7.66 -1 6 3 65.42 7.08 1 6 -3 92.21 9.70 1 -6 4 71.81 8.70 -1 -6 4 61.13 7.74 1 6 4 58.08 7.47 -1 6 4 63.28 7.15 1 6 -4 86.36 9.66 -1 -6 5 63.26 7.59 1 6 5 52.50 7.61 -1 6 5 56.08 6.81 1 -6 5 61.20 8.18 1 -6 6 66.29 8.68 -1 -6 6 70.67 8.24 1 -6 7 32.81 6.98 -1 -6 7 31.68 6.32 1 -6 8 3.99 4.98 -1 -6 8 1.32 4.24 1 -6 9 -1.74 5.55 -1 -6 9 1.76 4.63 1 -6 10 1.97 4.59 -1 -6 10 3.94 4.67 1 -6 11 10.53 5.17 -1 -6 11 13.71 5.51 1 -6 12 21.12 6.39 -1 -6 12 18.38 5.70 1 -6 13 9.82 5.81 -1 -6 13 10.01 5.41 -1 -6 14 3.62 4.51 1 -6 14 7.63 5.19 -1 -6 15 6.31 5.39 1 -6 15 4.70 5.73 -1 -6 16 0.20 4.46 1 -6 16 6.62 5.88 -1 -6 17 6.57 4.98 1 -6 17 2.07 5.29 -1 -6 18 1.44 4.45 1 -6 18 1.44 5.42 -1 -6 19 5.88 5.36 1 -6 19 5.87 5.93 -1 -6 20 5.14 5.94 1 -6 20 1.26 4.76 -1 -6 21 12.95 6.56 1 -6 21 8.00 6.60 -1 -6 22 16.78 7.23 1 -6 22 8.49 6.65 -1 -6 23 7.70 6.08 2 6 0 14.06 5.26 -2 6 0 21.39 5.11 2 -6 1 278.13 15.13 2 6 1 267.96 14.49 -2 6 1 266.35 12.38 2 6 -1 265.04 14.40 -2 6 -1 286.31 12.74 2 -6 2 121.44 10.65 -2 -6 2 107.92 9.03 2 6 2 107.71 9.77 -2 6 2 99.21 8.05 2 6 -2 107.30 10.08 -2 6 -2 118.59 9.37 2 -6 3 233.26 14.00 -2 -6 3 231.10 12.74 2 6 3 234.71 13.65 -2 6 3 232.04 11.54 2 6 -3 241.09 14.30 2 -6 4 328.28 16.52 -2 -6 4 340.69 15.22 2 6 4 322.53 15.90 -2 6 4 328.55 13.88 2 6 -4 352.92 16.60 2 6 5 18.54 5.96 -2 6 5 23.64 4.88 -2 -6 5 27.66 5.96 2 -6 5 26.83 6.33 2 -6 6 7.22 4.70 -2 -6 6 7.44 4.55 2 -6 7 314.29 16.80 -2 -6 7 295.03 14.90 2 -6 8 187.04 13.45 -2 -6 8 181.91 12.01 2 -6 9 328.39 17.70 -2 -6 9 317.59 16.02 2 -6 10 22.77 6.46 -2 -6 10 24.85 5.95 2 -6 11 52.34 8.43 -2 -6 11 53.72 7.65 2 -6 12 16.46 6.61 -2 -6 12 8.87 4.81 2 -6 13 408.36 21.24 -2 -6 13 416.16 19.61 2 -6 14 29.37 7.56 -2 -6 14 29.82 6.80 -2 -6 15 111.98 11.19 2 -6 15 115.46 12.16 -2 -6 16 7.98 5.42 2 -6 16 12.41 6.67 -2 -6 17 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263.76 15.68 0 7 5 242.08 14.31 0 7 6 0.98 4.41 0 -7 6 5.01 5.19 0 7 7 427.74 19.01 0 -7 7 419.47 19.95 0 -7 8 5.44 5.27 0 -7 9 111.91 11.22 0 -7 10 5.12 4.84 0 -7 11 9.19 5.01 0 -7 12 -3.06 5.09 0 -7 13 14.73 5.72 0 -7 14 -2.62 5.23 0 -7 15 22.34 6.90 0 -7 16 -1.90 5.26 0 -7 17 0.56 4.82 0 -7 18 -1.41 5.14 0 -7 19 12.93 6.04 0 -7 20 2.56 5.67 0 -7 21 13.42 6.98 1 7 0 38.36 7.31 -1 7 0 33.89 6.77 1 7 1 -1.61 5.59 -1 7 1 -1.95 4.95 1 7 -1 7.07 6.04 -1 7 -1 12.86 5.89 1 -7 2 76.26 9.24 1 7 2 80.99 9.11 -1 7 2 81.30 8.77 1 7 -2 109.47 10.93 -1 7 -2 98.99 9.65 1 -7 3 168.75 13.01 -1 -7 3 178.77 12.85 1 7 3 179.83 12.97 -1 7 3 182.66 11.96 1 7 -3 197.21 13.67 1 -7 4 69.65 9.20 -1 -7 4 71.94 8.81 1 7 4 80.51 9.28 -1 7 4 72.74 8.11 1 7 5 29.82 6.64 -1 7 5 28.76 5.89 1 -7 5 31.30 7.27 -1 -7 5 34.00 6.89 1 -7 6 147.56 12.34 -1 -7 6 146.61 12.05 1 7 6 153.44 12.05 -1 7 6 152.10 11.32 -1 -7 7 56.20 7.93 1 7 7 58.29 8.36 -1 7 7 57.13 7.58 1 -7 7 60.53 8.78 1 -7 8 2.15 4.40 -1 -7 8 3.46 4.64 1 -7 9 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7 8 29.40 7.47 8 7 9 1.06 5.29 8 -7 9 3.53 6.08 8 -7 10 22.93 7.60 8 -7 11 39.98 8.92 8 -7 12 30.92 8.46 8 -7 13 9.01 6.15 8 -7 14 -0.80 6.12 8 -7 15 -7.26 7.21 9 7 0 156.37 14.80 9 7 1 75.16 10.95 9 7 -1 77.33 11.24 9 7 2 -5.50 7.00 9 7 -2 -0.16 6.05 9 -7 2 -1.54 5.59 9 -7 3 18.29 6.11 9 7 3 0.33 7.27 9 7 -3 17.11 7.85 9 7 4 0.36 5.98 9 -7 4 -1.39 5.54 9 7 -4 9.49 6.81 9 -7 5 152.53 14.51 9 7 5 150.39 14.47 9 7 -5 156.73 15.07 9 7 -6 57.36 10.79 9 7 6 35.58 8.39 9 -7 6 38.12 8.75 9 7 7 1.96 5.44 9 -7 7 2.60 5.47 9 7 8 2.04 5.49 9 -7 8 10.20 6.42 9 7 9 29.90 8.25 9 -7 9 31.62 8.31 9 7 10 4.74 6.30 9 -7 10 10.99 6.22 9 -7 11 134.51 14.53 9 -7 12 6.42 6.30 9 -7 13 12.65 7.16 9 -7 14 4.94 5.87 10 7 0 18.02 7.71 10 7 1 21.34 7.19 10 7 -1 32.59 8.27 10 7 2 4.38 6.49 10 7 -2 15.19 7.88 10 -7 2 9.63 5.54 10 7 3 -6.60 7.80 10 7 -3 10.50 6.48 10 -7 3 5.59 5.03 10 7 4 2.87 6.58 10 7 -4 17.19 8.30 10 -7 4 0.89 4.95 10 -7 5 0.55 5.18 10 7 5 3.72 6.14 10 7 6 2.62 6.06 10 -7 6 1.88 5.26 10 7 7 -4.06 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5.92 7 -8 9 12.07 6.67 7 8 10 -0.98 5.14 7 -8 10 3.91 6.08 7 8 11 2.42 5.90 7 -8 11 7.68 5.89 7 -8 12 3.63 6.17 7 -8 13 8.78 6.87 8 8 0 0.46 5.95 8 8 1 7.10 6.65 8 8 -1 19.57 7.91 8 8 2 20.22 7.40 8 8 -2 29.11 8.58 8 8 -3 12.45 7.40 8 -8 3 2.02 5.30 8 8 4 12.86 6.33 8 -8 4 7.78 5.86 8 -8 5 59.08 10.26 8 8 5 63.64 10.33 8 8 -5 69.85 11.11 8 -8 6 18.30 7.39 8 8 6 7.46 5.87 8 8 7 17.03 6.98 8 -8 7 13.94 7.15 8 8 8 43.84 9.38 8 -8 8 39.55 9.03 8 8 9 35.63 9.14 8 -8 9 40.84 8.94 8 8 10 2.59 5.33 8 -8 10 7.75 6.57 8 8 11 75.35 11.63 8 -8 11 66.89 11.13 8 8 12 36.38 8.90 9 8 0 4.63 6.56 9 8 1 -2.19 6.37 9 8 -1 1.18 6.54 9 8 2 5.86 5.65 9 8 -2 14.82 7.26 9 8 3 2.50 6.51 9 8 -3 14.24 7.98 9 -8 3 4.47 5.68 9 8 4 -5.27 7.56 9 8 -4 14.74 7.77 9 -8 4 0.10 5.08 9 8 5 -6.77 7.05 9 -8 5 0.07 5.05 9 8 6 20.77 7.78 9 -8 6 16.30 7.23 9 8 7 5.63 5.88 9 -8 7 4.04 5.88 9 8 8 0.41 6.12 9 -8 8 2.67 5.61 9 8 9 0.25 6.19 9 -8 9 -0.07 4.78 9 8 10 -2.83 6.24 9 -8 10 3.58 6.03 10 8 0 15.64 7.27 10 8 1 21.67 7.90 10 8 -1 18.25 8.13 10 8 2 4.20 6.88 10 8 -2 25.55 8.90 10 8 3 -5.21 7.77 10 8 -3 20.41 8.19 10 8 4 35.43 9.46 10 -8 4 48.70 9.54 10 8 -4 61.24 10.86 10 -8 5 79.73 11.93 10 8 5 78.40 12.02 10 8 -5 107.09 13.76 10 8 6 46.39 9.92 10 -8 6 42.74 9.55 10 -8 7 11.84 7.03 10 8 7 8.18 6.33 10 -8 8 45.79 9.84 11 8 0 5.21 6.73 11 8 1 21.59 8.64 11 8 -1 19.96 8.02 11 8 2 -4.29 7.59 11 8 -2 6.95 6.74 11 8 3 -13.92 8.12 11 8 -3 8.13 7.50 11 -8 4 -1.60 5.19 11 -8 5 -1.01 5.21 11 -8 6 0.68 5.58 0 9 0 5.20 5.67 0 9 1 10.81 5.84 0 9 -1 19.02 6.72 0 9 2 0.29 4.83 0 9 -2 27.67 7.36 0 9 3 15.75 5.81 0 9 4 -1.54 5.16 0 9 5 -6.11 5.61 0 -9 5 -0.25 4.70 0 9 6 -5.81 5.81 0 -9 6 0.22 4.71 0 9 7 5.13 4.88 0 -9 7 6.49 5.04 0 9 8 -1.96 4.51 0 -9 8 0.70 4.65 0 9 9 16.96 6.00 0 -9 9 15.09 6.13 0 9 10 1.69 4.33 0 -9 10 0.05 4.66 0 9 11 17.65 6.08 0 -9 11 26.39 7.28 0 9 12 -1.11 4.62 0 -9 12 1.01 4.50 0 -9 13 1.52 4.82 0 9 13 4.30 5.03 0 -9 14 0.02 4.40 0 -9 15 5.78 5.21 1 9 0 35.39 7.98 -1 9 0 42.42 7.88 1 9 1 6.84 5.48 -1 9 1 13.04 5.87 1 9 -1 13.44 6.39 -1 9 -1 20.93 7.20 1 9 2 39.12 7.84 -1 9 2 35.02 7.28 1 9 -2 49.51 8.96 1 9 3 46.05 8.51 -1 9 3 48.58 8.00 1 9 4 41.32 8.02 -1 9 4 42.05 7.63 1 9 5 -7.29 6.38 -1 9 5 -3.76 5.51 1 -9 5 3.33 5.27 1 -9 6 77.08 10.78 -1 -9 6 75.04 10.35 1 9 6 65.57 9.57 -1 9 6 67.99 9.06 -1 -9 7 41.08 8.45 -1 9 7 33.31 6.91 1 -9 7 34.24 7.92 1 9 7 46.34 8.37 1 -9 8 1.58 4.84 1 9 8 -0.91 4.86 -1 9 8 1.49 4.20 -1 -9 8 4.15 4.73 1 9 9 17.50 6.56 -1 9 9 17.66 6.14 1 -9 9 18.02 6.87 -1 -9 9 19.18 6.62 1 -9 10 49.11 9.10 -1 -9 10 53.32 9.19 1 9 10 53.01 9.17 -1 9 10 49.26 8.18 1 9 11 1.91 4.75 -1 9 11 10.41 5.37 1 -9 11 8.35 5.59 -1 -9 11 10.16 5.85 1 9 12 13.15 5.71 1 -9 12 15.96 6.68 -1 -9 12 15.99 6.41 -1 -9 13 26.33 7.46 1 9 13 25.57 6.87 1 -9 13 26.14 7.54 1 -9 14 15.45 6.51 -1 -9 14 14.94 6.27 -1 -9 15 10.45 5.99 -1 -9 16 32.55 8.36 2 9 0 13.37 6.62 -2 9 0 12.66 5.89 2 9 1 3.12 5.56 2 9 -1 19.57 7.13 -2 9 1 9.98 5.46 2 9 2 5.03 5.13 -2 9 2 11.81 5.55 2 9 3 22.41 7.19 -2 9 3 24.66 6.42 2 9 -3 43.94 9.08 2 9 4 0.30 5.54 -2 9 4 0.54 4.90 2 -9 5 12.36 6.06 2 9 5 7.58 5.50 2 -9 6 12.08 5.67 2 9 6 3.14 5.49 2 9 7 -0.19 4.90 2 -9 7 4.22 4.77 -2 -9 7 -1.61 4.17 2 9 8 1.56 4.83 -2 -9 8 -0.05 4.13 2 -9 8 0.40 4.40 2 9 9 -1.27 5.01 -2 -9 9 2.72 4.52 2 -9 9 -0.31 5.23 2 9 10 4.50 5.05 2 -9 10 8.62 5.95 -2 -9 10 9.27 5.20 2 9 11 -3.96 5.58 2 -9 11 1.47 4.82 -2 -9 11 3.02 4.46 2 9 12 -1.82 5.42 2 -9 12 2.22 5.58 -2 -9 12 -1.37 4.21 -2 -9 13 1.54 4.39 2 9 13 -0.89 5.29 2 -9 13 0.90 4.81 -2 -9 14 11.45 5.68 2 -9 14 4.84 5.74 -2 -9 15 -1.14 4.36 -2 -9 16 6.18 5.02 -2 -9 17 -0.46 4.24 3 9 0 38.98 8.72 3 9 1 60.65 9.88 3 9 -1 63.86 10.24 3 9 2 17.07 6.99 3 9 -2 34.18 8.72 3 9 3 82.69 10.82 3 9 -3 111.51 12.58 3 -9 4 75.18 11.14 3 9 4 57.10 9.77 3 9 5 40.39 8.58 3 -9 5 46.79 9.42 3 9 6 32.00 7.70 3 -9 6 45.19 9.29 3 -9 7 62.17 10.48 -3 -9 7 59.27 8.98 3 9 7 60.04 9.63 3 9 8 22.61 7.12 -3 -9 8 22.20 6.38 3 -9 8 33.76 8.50 3 -9 9 61.72 10.34 -3 -9 9 62.23 9.30 3 9 9 64.72 9.96 3 9 10 22.36 7.35 -3 -9 10 20.31 6.33 3 -9 10 20.19 7.50 3 9 11 3.61 5.31 3 -9 11 4.75 5.54 -3 -9 11 2.85 4.31 3 9 12 -2.31 5.44 3 -9 12 2.71 4.94 -3 -9 12 -1.66 4.28 -3 -9 13 9.94 5.13 3 9 13 10.97 6.00 3 -9 13 18.39 7.16 -3 -9 14 9.69 5.26 4 9 0 48.77 9.62 4 9 1 13.91 6.78 4 9 -1 22.58 7.71 4 9 2 -7.98 7.32 4 9 -2 17.44 7.92 4 9 3 2.14 6.44 4 9 -3 30.87 8.43 4 9 4 2.53 6.14 4 -9 4 10.01 6.33 4 9 5 -4.90 6.43 4 -9 5 0.02 5.15 4 9 6 -2.54 5.69 4 -9 6 0.16 5.25 4 9 7 9.57 6.14 4 -9 7 13.76 6.63 -4 -9 8 15.58 5.58 4 9 8 16.44 6.35 4 -9 8 16.35 7.21 4 9 9 8.71 5.63 -4 -9 9 14.77 5.53 4 -9 9 10.85 6.11 4 9 10 0.33 5.11 4 -9 10 3.73 5.82 4 9 11 -0.16 5.41 4 -9 11 2.26 5.44 4 9 12 19.38 6.91 4 -9 12 17.28 7.11 4 9 13 10.08 6.30 5 9 0 28.95 8.23 5 9 1 79.61 11.46 5 9 -1 96.49 12.52 5 9 2 7.17 6.35 5 9 -2 24.00 8.16 5 9 3 -5.41 6.81 5 9 -3 10.52 7.60 5 9 4 23.15 7.15 5 -9 4 38.97 8.96 5 -9 5 62.68 10.69 5 9 5 57.68 9.93 5 9 6 13.23 6.62 5 -9 6 15.54 7.15 5 -9 7 59.47 10.53 5 9 7 57.23 9.88 5 9 8 20.13 7.11 5 -9 8 22.22 7.54 5 9 9 25.65 7.59 5 -9 9 28.26 7.84 5 9 10 37.78 9.06 5 -9 10 47.97 10.13 5 9 11 37.91 8.83 5 9 12 25.31 8.02 6 9 0 13.39 7.15 6 9 1 11.59 7.28 6 9 -1 11.44 6.75 6 9 2 -5.41 7.30 6 9 -2 17.82 8.15 6 9 3 1.35 5.96 6 9 -3 19.95 8.12 6 -9 4 6.10 6.01 6 9 4 -2.91 6.52 6 9 -4 17.16 7.86 6 9 5 2.81 6.35 6 -9 5 9.80 6.77 6 9 6 7.93 5.85 6 -9 6 15.41 7.10 6 9 7 8.33 5.80 6 -9 7 1.99 5.51 6 9 8 6.67 6.16 6 -9 8 12.34 6.64 6 9 9 5.48 5.99 6 -9 9 1.04 5.45 6 9 10 3.79 5.43 6 9 11 -5.00 6.50 7 9 0 -0.96 6.32 7 9 1 -1.94 6.77 7 9 -1 8.19 6.61 7 9 2 71.39 11.55 7 9 -2 81.94 12.38 7 9 3 -7.13 7.70 7 9 -3 24.09 8.78 7 -9 4 54.76 10.46 7 9 4 37.70 9.29 7 -9 5 7.03 6.37 7 9 5 -6.13 7.79 7 -9 6 28.55 8.43 7 9 6 31.99 8.81 7 9 7 9.40 7.10 7 -9 7 6.46 6.07 7 9 8 145.80 15.33 8 9 0 4.29 6.05 8 9 1 7.19 7.09 8 9 -1 8.45 7.07 8 9 2 0.37 6.48 8 9 -2 14.51 8.27 8 9 3 -6.53 7.63 8 9 -3 26.88 9.26 8 9 4 -7.69 7.84 8 9 -4 20.58 8.72 8 9 5 6.52 6.59 0 10 0 100.53 11.38 0 10 1 10.66 6.41 0 10 2 27.97 7.36 0 10 3 1.09 4.93 0 10 4 39.06 8.08 0 10 5 0.84 4.89 0 -10 8 2.94 4.81 0 -10 9 -1.35 4.89 0 -10 10 47.52 9.49 1 10 0 18.64 7.16 1 10 1 16.94 7.00 1 10 -1 21.76 7.46 1 10 2 10.13 6.30 1 10 3 5.28 5.48 1 10 4 23.73 7.24 1 10 5 2.83 5.33 1 10 6 18.38 6.64 1 -10 7 7.19 5.52 1 10 7 7.00 5.20 1 10 8 -3.03 6.21 -1 -10 8 1.27 4.81 1 -10 8 4.60 5.25 1 10 9 6.05 5.74 -1 -10 9 8.20 5.86 1 -10 9 8.82 5.84 1 10 10 11.67 6.27 -1 -10 10 11.72 6.03 1 10 11 6.53 5.42 -1 -10 11 10.09 5.88 2 10 0 14.96 7.06 2 10 1 6.07 6.19 2 10 -1 13.26 7.38 2 10 2 20.34 7.46 2 10 -2 40.81 9.33 2 10 3 39.25 8.62 2 10 4 5.34 5.95 2 10 5 -3.61 6.25 2 10 6 9.05 5.66 2 -10 7 90.20 12.46 2 10 7 71.73 10.89 2 10 8 -4.17 6.58 2 -10 8 8.96 6.02 2 10 9 10.75 6.17 -2 -10 9 15.60 6.17 2 10 10 4.88 5.51 -2 -10 10 5.68 4.80 2 10 11 15.94 6.54 -2 -10 11 14.28 6.27 2 10 12 7.76 5.93 -2 -10 12 4.99 5.10 3 10 0 21.40 7.77 3 10 1 12.93 7.15 3 10 -1 15.59 7.51 3 10 2 19.81 7.32 3 10 -2 33.29 9.04 3 10 3 104.98 12.96 3 10 4 30.64 8.18 3 10 5 21.11 7.36 3 10 6 -6.90 6.71 3 -10 6 0.53 5.03 3 10 7 -6.52 6.39 3 10 8 11.54 6.19 3 10 9 20.34 7.07 3 10 10 7.64 5.97 3 10 11 29.39 7.99 4 10 0 52.50 10.10 4 10 1 18.52 7.90 4 10 -1 17.81 7.65 4 10 2 2.89 6.36 4 10 -2 15.76 7.97 4 10 3 -3.55 6.58 4 10 -3 38.53 9.38 4 10 4 10.66 6.88 4 10 5 19.94 7.29 4 10 6 12.34 6.65 4 10 7 -1.52 6.45 4 10 8 0.65 6.22 4 10 9 48.35 9.78 5 10 0 3.84 6.98 5 10 1 17.80 7.75 5 10 -1 25.18 8.66 5 10 2 8.61 6.42 5 10 -2 26.03 8.67 5 10 3 -2.01 6.27 5 10 -3 26.87 8.90 5 10 4 -3.05 6.32 5 10 5 1.43 6.46 5 10 6 -7.16 7.05 2 11 0 13.48 7.09 2 11 1 15.19 7.54 2 11 2 13.59 6.97 2 11 3 13.01 6.68 2 11 4 5.91 5.77 TITL smz_f1_175 in Pnma REM Pnma (#62, found as Pbnm in bca setting) CELL 0.71073 14.468718 21.808418 8.182857 90.0000 90.0000 90.0000 ZERR 7.00 0.000573 0.000943 0.000353 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 47451