data_smz_f1_200_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 192.22 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 14.4829(6) _cell_length_b 8.1938(3) _cell_length_c 21.8441(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2592.24(18) _cell_formula_units_Z 11 _cell_measurement_temperature 200.0(1) _cell_measurement_reflns_used 2210 _cell_measurement_theta_min 3.4350 _cell_measurement_theta_max 28.7040 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.354 _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 0.250 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.92910 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; 'Wed Dec 17 23:19:30 2014' ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 200.0(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 7830 _diffrn_reflns_av_unetI/netI 0.0627 _diffrn_reflns_av_R_equivalents 0.0282 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.412 _diffrn_reflns_theta_max 29.266 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.858 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.858 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.629 _diffrn_reflns_point_group_measured_fraction_full 0.753 _reflns_number_total 4439 _reflns_number_gt 3247 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.432 _reflns_Friedel_fraction_max 0.389 _reflns_Friedel_fraction_full 0.495 _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 ; 'Wed Dec 17 23:19:30 2014' ; _computing_cell_refinement ; 'Wed Dec 17 23:19:30 2014' ; _computing_data_reduction ; 'Wed Dec 17 23:19:30 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^)+(0.0271P)^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 777 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.03(7) _chemical_absolute_configuration ad _refine_ls_number_reflns 4439 _refine_ls_number_parameters 343 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0697 _refine_ls_R_factor_gt 0.0456 _refine_ls_wR_factor_ref 0.0900 _refine_ls_wR_factor_gt 0.0789 _refine_ls_goodness_of_fit_ref 0.976 _refine_ls_restrained_S_all 0.975 _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 0.35519(7) 0.50502(13) 0.65620(6) 0.0265(3) Uani 1 1 d . . . . . S2 S 0.42210(8) 0.50281(14) 0.34698(6) 0.0256(3) Uani 1 1 d . . . . . O1 O 0.3121(2) 0.6296(4) 0.69198(14) 0.0339(8) Uani 1 1 d . . . . . O2 O 0.4527(2) 0.4774(4) 0.66281(16) 0.0340(8) Uani 1 1 d . . . . . O3 O 0.3245(2) 0.5306(3) 0.34062(16) 0.0334(8) Uani 1 1 d . . . . . O4 O 0.4645(2) 0.3753(3) 0.31155(15) 0.0323(8) Uani 1 1 d . . . . . N1 N 0.1580(3) -0.1170(5) 0.6876(2) 0.0398(11) Uani 1 1 d D . . . . N2 N 0.3460(3) 0.5522(5) 0.58241(18) 0.0296(9) Uani 1 1 d D . . . . N3 N 0.1866(3) 0.5914(4) 0.58300(18) 0.0302(9) Uani 1 1 d . . . . . N4 N 0.2725(3) 0.5700(5) 0.49036(18) 0.0406(11) Uani 1 1 d . . . . . N5 N 0.6196(3) 1.1198(5) 0.3046(2) 0.0496(13) Uani 1 1 d . . . . . H5A H 0.5922 1.2114 0.3111 0.064 Uiso 1 1 calc R U . . . H5B H 0.6759 1.1185 0.2921 0.064 Uiso 1 1 calc R U . . . N6 N 0.4323(3) 0.4603(5) 0.42046(18) 0.0315(10) Uani 1 1 d D . . . . N7 N 0.5903(3) 0.4128(5) 0.41961(18) 0.0320(10) Uani 1 1 d . . . . . N8 N 0.5047(3) 0.4351(5) 0.51278(19) 0.0414(11) Uani 1 1 d . . . . . C1 C 0.2966(3) 0.3230(5) 0.6660(2) 0.0263(11) Uani 1 1 d . . . . . C2 C 0.2071(3) 0.3200(5) 0.6893(2) 0.0257(11) Uani 1 1 d . . . . . H2 H 0.1781 0.4173 0.7000 0.033 Uiso 1 1 calc R U . . . C3 C 0.1611(3) 0.1739(5) 0.6969(2) 0.0263(11) Uani 1 1 d . . . . . H3 H 0.1012 0.1733 0.7122 0.034 Uiso 1 1 calc R U . . . C4 C 0.2041(3) 0.0270(5) 0.6815(2) 0.0278(10) Uani 1 1 d . . . . . C5 C 0.2942(3) 0.0317(5) 0.6575(3) 0.0321(11) Uani 1 1 d . . . . . H5 H 0.3234 -0.0651 0.6466 0.042 Uiso 1 1 calc R U . . . C6 C 0.3396(3) 0.1775(5) 0.6498(2) 0.0302(11) Uani 1 1 d . . . . . H6 H 0.3991 0.1789 0.6339 0.039 Uiso 1 1 calc R U . . . C7 C 0.2634(3) 0.5719(6) 0.5510(2) 0.0283(11) Uani 1 1 d . . . . . C8 C 0.1944(4) 0.5942(8) 0.4596(3) 0.0620(18) Uani 1 1 d . . . . . H8 H 0.1968 0.5968 0.4171 0.081 Uiso 1 1 calc R U . . . C9 C 0.1102(4) 0.6154(7) 0.4876(3) 0.0557(16) Uani 1 1 d . . . . . H9 H 0.0566 0.6317 0.4650 0.072 Uiso 1 1 calc R U . . . C10 C 0.1085(4) 0.6117(6) 0.5506(3) 0.0386(13) Uani 1 1 d . . . . . C11 C 0.0213(4) 0.6316(7) 0.5860(3) 0.0512(15) Uani 1 1 d . . . . . H11A H 0.0136 0.7442 0.5971 0.067 Uiso 1 1 calc R U . . . H11B H 0.0241 0.5662 0.6225 0.067 Uiso 1 1 calc R U . . . H11C H -0.0300 0.5971 0.5614 0.067 Uiso 1 1 calc R U . . . C12 C 0.4808(3) 0.6841(5) 0.3341(2) 0.0253(10) Uani 1 1 d . . . . . C13 C 0.4364(3) 0.8306(5) 0.3445(3) 0.0326(12) Uani 1 1 d . . . . . H13 H 0.3756 0.8312 0.3582 0.042 Uiso 1 1 calc R U . . . C14 C 0.4821(3) 0.9765(5) 0.3346(2) 0.0370(13) Uani 1 1 d . . . . . H14 H 0.4518 1.0748 0.3416 0.048 Uiso 1 1 calc R U . . . C15 C 0.5738(3) 0.9768(5) 0.3142(2) 0.0312(11) Uani 1 1 d . . . . . C16 C 0.6180(3) 0.8269(5) 0.3034(2) 0.0286(11) Uani 1 1 d . . . . . H16 H 0.6787 0.8252 0.2895 0.037 Uiso 1 1 calc R U . . . C17 C 0.5715(3) 0.6819(5) 0.3132(2) 0.0265(12) Uani 1 1 d . . . . . H17 H 0.6009 0.5829 0.3059 0.034 Uiso 1 1 calc R U . . . C18 C 0.5142(3) 0.4336(5) 0.4516(2) 0.0291(11) Uani 1 1 d . . . . . C19 C 0.5825(4) 0.4042(8) 0.5434(3) 0.0614(18) Uani 1 1 d . . . . . H19 H 0.5804 0.4011 0.5860 0.080 Uiso 1 1 calc R U . . . C20 C 0.6654(4) 0.3768(7) 0.5151(3) 0.0579(17) Uani 1 1 d . . . . . H20 H 0.7182 0.3530 0.5375 0.075 Uiso 1 1 calc R U . . . C21 C 0.6679(4) 0.3858(6) 0.4515(2) 0.0372(12) Uani 1 1 d . . . . . C22 C 0.7550(4) 0.3640(7) 0.4153(3) 0.0554(16) Uani 1 1 d . . . . . H22A H 0.8067 0.3578 0.4427 0.072 Uiso 1 1 calc R U . . . H22B H 0.7629 0.4550 0.3881 0.072 Uiso 1 1 calc R U . . . H22C H 0.7512 0.2651 0.3919 0.072 Uiso 1 1 calc R U . . . H1N1 H 0.107(2) -0.117(5) 0.7098(18) 0.037(14) Uiso 1 1 d D . . . . H2N1 H 0.195(3) -0.203(4) 0.684(2) 0.056(16) Uiso 1 1 d D . . . . H1N2 H 0.392(2) 0.515(4) 0.5605(18) 0.020(12) Uiso 1 1 d D . . . . H1N6 H 0.380(3) 0.497(6) 0.439(3) 0.08(2) 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 0.0245(5) 0.0293(6) 0.0258(6) 0.0024(6) -0.0007(5) -0.0019(5) S2 0.0241(5) 0.0292(6) 0.0235(6) 0.0028(5) -0.0011(6) -0.0017(5) O1 0.039(2) 0.0311(17) 0.0314(18) -0.0045(15) -0.0016(18) -0.0011(15) O2 0.0225(16) 0.0460(19) 0.0334(19) 0.0102(18) -0.0050(18) -0.0017(15) O3 0.0240(16) 0.0446(18) 0.0317(18) 0.0035(17) -0.0061(18) -0.0037(14) O4 0.035(2) 0.0259(17) 0.0357(19) -0.0027(15) -0.0010(17) -0.0010(14) N1 0.034(2) 0.030(2) 0.056(3) -0.006(2) 0.016(2) -0.004(2) N2 0.023(2) 0.039(2) 0.027(2) 0.006(2) 0.002(2) 0.0010(18) N3 0.022(2) 0.035(2) 0.034(2) 0.0016(19) 0.002(2) 0.0013(18) N4 0.029(2) 0.069(3) 0.024(2) 0.005(2) -0.004(2) 0.015(2) N5 0.042(3) 0.028(2) 0.078(3) -0.004(2) 0.017(3) -0.0053(19) N6 0.023(2) 0.046(3) 0.026(2) 0.011(2) 0.001(2) 0.003(2) N7 0.028(2) 0.037(2) 0.030(2) 0.0025(19) 0.003(2) 0.0032(19) N8 0.031(2) 0.066(3) 0.027(2) 0.004(2) -0.003(2) 0.010(2) C1 0.026(3) 0.029(2) 0.024(2) 0.004(2) -0.001(2) 0.0030(19) C2 0.026(3) 0.031(3) 0.020(2) -0.002(2) -0.005(2) 0.0051(19) C3 0.021(2) 0.037(3) 0.021(2) -0.001(2) 0.001(2) -0.001(2) C4 0.028(2) 0.032(3) 0.023(2) -0.0017(19) 0.000(2) -0.001(2) C5 0.031(3) 0.027(2) 0.038(3) -0.001(2) 0.010(3) 0.004(2) C6 0.025(2) 0.034(3) 0.031(3) 0.000(2) 0.004(2) 0.002(2) C7 0.024(3) 0.029(2) 0.031(3) 0.005(2) -0.003(2) -0.002(2) C8 0.047(4) 0.111(5) 0.028(3) 0.002(3) -0.004(3) 0.026(4) C9 0.030(3) 0.098(5) 0.039(3) -0.002(3) -0.010(3) 0.018(3) C10 0.029(3) 0.041(3) 0.046(3) -0.005(3) -0.001(3) 0.004(2) C11 0.033(3) 0.062(4) 0.059(4) -0.009(3) 0.004(3) 0.003(3) C12 0.026(2) 0.029(2) 0.021(2) 0.002(2) 0.001(2) 0.0001(19) C13 0.025(3) 0.031(2) 0.043(3) 0.000(3) 0.009(3) 0.003(2) C14 0.034(3) 0.027(2) 0.050(3) -0.005(2) 0.003(3) 0.006(2) C15 0.033(3) 0.028(2) 0.033(3) 0.000(2) 0.002(2) 0.001(2) C16 0.026(3) 0.033(3) 0.027(2) -0.004(2) 0.005(2) -0.0034(19) C17 0.031(3) 0.022(2) 0.027(3) -0.001(2) 0.005(2) 0.001(2) C18 0.028(3) 0.030(2) 0.030(3) 0.005(2) -0.002(2) 0.001(2) C19 0.040(4) 0.111(5) 0.033(3) 0.004(3) -0.006(3) 0.020(4) C20 0.030(3) 0.096(5) 0.047(4) -0.007(3) -0.009(3) 0.024(3) C21 0.029(3) 0.041(3) 0.042(3) -0.002(3) -0.001(3) 0.009(2) C22 0.031(3) 0.071(4) 0.065(4) -0.007(3) 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 1.429(3) . ? S1 O2 1.437(3) . ? S1 N2 1.663(4) . ? S1 C1 1.729(5) . ? S2 O4 1.438(3) . ? S2 O3 1.439(3) . ? S2 N6 1.649(4) . ? S2 C12 1.734(4) . ? N1 C4 1.362(6) . ? N1 H1N1 0.88(2) . ? N1 H2N1 0.88(2) . ? N2 C7 1.388(6) . ? N2 H1N2 0.88(2) . ? N3 C7 1.324(5) . ? N3 C10 1.344(6) . ? N4 C7 1.331(6) . ? N4 C8 1.331(6) . ? N5 C15 1.363(5) . ? N5 H5A 0.8600 . ? N5 H5B 0.8600 . ? N6 C18 1.385(6) . ? N6 H1N6 0.91(2) . ? N7 C18 1.317(5) . ? N7 C21 1.340(6) . ? N8 C19 1.336(6) . ? N8 C18 1.343(6) . ? C1 C2 1.393(6) . ? C1 C6 1.391(6) . ? C2 C3 1.380(6) . ? C2 H2 0.9300 . ? C3 C4 1.396(6) . ? C3 H3 0.9300 . ? C4 C5 1.407(6) . ? C5 C6 1.374(6) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.376(7) . ? C8 H8 0.9300 . ? C9 C10 1.376(8) . ? C9 H9 0.9300 . ? C10 C11 1.491(7) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.381(6) . ? C12 C17 1.390(6) . ? C13 C14 1.383(6) . ? C13 H13 0.9300 . ? C14 C15 1.401(6) . ? C14 H14 0.9300 . ? C15 C16 1.406(6) . ? C16 C17 1.382(6) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C19 C20 1.369(8) . ? C19 H19 0.9300 . ? C20 C21 1.390(8) . ? C20 H20 0.9300 . ? C21 C22 1.501(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 119.1(2) . . ? O1 S1 N2 109.2(2) . . ? O2 S1 N2 102.3(2) . . ? O1 S1 C1 109.5(2) . . ? O2 S1 C1 109.5(2) . . ? N2 S1 C1 106.3(2) . . ? O4 S2 O3 118.9(2) . . ? O4 S2 N6 109.4(2) . . ? O3 S2 N6 102.4(2) . . ? O4 S2 C12 109.0(2) . . ? O3 S2 C12 109.3(2) . . ? N6 S2 C12 107.2(2) . . ? C4 N1 H1N1 118(3) . . ? C4 N1 H2N1 113(3) . . ? H1N1 N1 H2N1 123(4) . . ? C7 N2 S1 125.1(3) . . ? C7 N2 H1N2 115(3) . . ? S1 N2 H1N2 113(3) . . ? C7 N3 C10 116.4(4) . . ? C7 N4 C8 114.6(5) . . ? C15 N5 H5A 120.0 . . ? C15 N5 H5B 120.0 . . ? H5A N5 H5B 120.0 . . ? C18 N6 S2 126.0(3) . . ? C18 N6 H1N6 123(4) . . ? S2 N6 H1N6 107(4) . . ? C18 N7 C21 116.6(4) . . ? C19 N8 C18 114.2(5) . . ? C2 C1 C6 119.6(4) . . ? C2 C1 S1 121.1(3) . . ? C6 C1 S1 119.2(4) . . ? C3 C2 C1 120.5(4) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 120.3(4) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? N1 C4 C3 120.4(4) . . ? N1 C4 C5 120.9(4) . . ? C3 C4 C5 118.6(4) . . ? C6 C5 C4 120.9(4) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C5 C6 C1 120.0(4) . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? N3 C7 N4 127.6(5) . . ? N3 C7 N2 118.5(4) . . ? N4 C7 N2 113.9(4) . . ? N4 C8 C9 123.2(5) . . ? N4 C8 H8 118.4 . . ? C9 C8 H8 118.4 . . ? C8 C9 C10 117.2(5) . . ? C8 C9 H9 121.4 . . ? C10 C9 H9 121.4 . . ? N3 C10 C9 121.0(5) . . ? N3 C10 C11 116.9(5) . . ? C9 C10 C11 122.1(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 120.3(4) . . ? C13 C12 S2 119.3(3) . . ? C17 C12 S2 120.4(3) . . ? C12 C13 C14 120.1(4) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C13 C14 C15 120.3(4) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? N5 C15 C14 120.8(4) . . ? N5 C15 C16 120.2(4) . . ? C14 C15 C16 118.9(4) . . ? C17 C16 C15 120.2(4) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C16 C17 C12 120.0(4) . . ? C16 C17 H17 120.0 . . ? C12 C17 H17 120.0 . . ? N7 C18 N8 128.0(5) . . ? N7 C18 N6 118.5(4) . . ? N8 C18 N6 113.5(4) . . ? N8 C19 C20 122.9(5) . . ? N8 C19 H19 118.5 . . ? C20 C19 H19 118.5 . . ? C19 C20 C21 117.8(5) . . ? C19 C20 H20 121.1 . . ? C21 C20 H20 121.1 . . ? N7 C21 C20 120.4(5) . . ? N7 C21 C22 116.8(5) . . ? C20 C21 C22 122.8(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 -60.7(4) . . . . ? O2 S1 N2 C7 172.3(4) . . . . ? C1 S1 N2 C7 57.4(4) . . . . ? O4 S2 N6 C18 57.3(5) . . . . ? O3 S2 N6 C18 -175.6(4) . . . . ? C12 S2 N6 C18 -60.7(5) . . . . ? O1 S1 C1 C2 18.1(5) . . . . ? O2 S1 C1 C2 150.4(4) . . . . ? N2 S1 C1 C2 -99.8(4) . . . . ? O1 S1 C1 C6 -162.2(4) . . . . ? O2 S1 C1 C6 -29.9(5) . . . . ? N2 S1 C1 C6 79.9(4) . . . . ? C6 C1 C2 C3 0.3(7) . . . . ? S1 C1 C2 C3 180.0(4) . . . . ? C1 C2 C3 C4 0.5(7) . . . . ? C2 C3 C4 N1 -178.4(4) . . . . ? C2 C3 C4 C5 -1.0(7) . . . . ? N1 C4 C5 C6 178.2(5) . . . . ? C3 C4 C5 C6 0.8(7) . . . . ? C4 C5 C6 C1 0.0(8) . . . . ? C2 C1 C6 C5 -0.5(7) . . . . ? S1 C1 C6 C5 179.8(4) . . . . ? C10 N3 C7 N4 -0.1(7) . . . . ? C10 N3 C7 N2 179.3(4) . . . . ? C8 N4 C7 N3 1.5(8) . . . . ? C8 N4 C7 N2 -177.9(5) . . . . ? S1 N2 C7 N3 16.0(6) . . . . ? S1 N2 C7 N4 -164.5(4) . . . . ? C7 N4 C8 C9 -1.6(9) . . . . ? N4 C8 C9 C10 0.3(10) . . . . ? C7 N3 C10 C9 -1.4(7) . . . . ? C7 N3 C10 C11 179.2(4) . . . . ? C8 C9 C10 N3 1.3(9) . . . . ? C8 C9 C10 C11 -179.4(6) . . . . ? O4 S2 C12 C13 157.2(4) . . . . ? O3 S2 C12 C13 25.8(4) . . . . ? N6 S2 C12 C13 -84.5(4) . . . . ? O4 S2 C12 C17 -22.6(5) . . . . ? O3 S2 C12 C17 -154.0(4) . . . . ? N6 S2 C12 C17 95.7(4) . . . . ? C17 C12 C13 C14 -0.4(7) . . . . ? S2 C12 C13 C14 179.8(4) . . . . ? C12 C13 C14 C15 -0.3(8) . . . . ? C13 C14 C15 N5 -179.7(5) . . . . ? C13 C14 C15 C16 0.7(7) . . . . ? N5 C15 C16 C17 179.9(4) . . . . ? C14 C15 C16 C17 -0.5(7) . . . . ? C15 C16 C17 C12 -0.1(7) . . . . ? C13 C12 C17 C16 0.6(7) . . . . ? S2 C12 C17 C16 -179.6(4) . . . . ? C21 N7 C18 N8 1.8(8) . . . . ? C21 N7 C18 N6 -179.4(4) . . . . ? C19 N8 C18 N7 -3.2(8) . . . . ? C19 N8 C18 N6 177.9(5) . . . . ? S2 N6 C18 N7 -12.1(6) . . . . ? S2 N6 C18 N8 166.9(4) . . . . ? C18 N8 C19 C20 1.4(9) . . . . ? N8 C19 C20 C21 1.5(10) . . . . ? C18 N7 C21 C20 1.6(7) . . . . ? C18 N7 C21 C22 -179.3(5) . . . . ? C19 C20 C21 N7 -3.1(9) . . . . ? C19 C20 C21 C22 177.9(6) . . . . ? _refine_diff_density_max 0.234 _refine_diff_density_min -0.301 _refine_diff_density_rms 0.048 _shelxl_version_number 2014/6 _shelx_res_file ; TITL smz_f1_200_a.res in Pna2(1) REM Old TITL smz_f1_200 in Pnma REM SHELXT solution in Pna2(1) REM R1 0.120, Rweak 0.076, Alpha 0.005, Orientation a'=-a, b'=c, c'=b REM Flack x = 0.079 ( 0.058 ) from Parsons' quotients CELL 0.71073 14.4829 8.1938 21.8441 90.000 90.000 90.000 ZERR 11.000 0.0006 0.0003 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 BOND $H DFIX .89 .02 N1 H1N1 N1 H2N1 N2 H1N2 N6 H1N6 ACTA CONF HTAB LIST 4 WGHT 0.027100 FVAR 0.35389 S1 5 0.355189 0.505016 0.656198 11.00000 0.02446 0.02927 = 0.02583 0.00239 -0.00069 -0.00194 S2 5 0.422099 0.502810 0.346980 11.00000 0.02405 0.02921 = 0.02349 0.00282 -0.00113 -0.00168 O1 4 0.312140 0.629568 0.691979 11.00000 0.03923 0.03108 = 0.03136 -0.00453 -0.00155 -0.00106 O2 4 0.452673 0.477424 0.662812 11.00000 0.02246 0.04604 = 0.03344 0.01018 -0.00504 -0.00170 O3 4 0.324500 0.530642 0.340617 11.00000 0.02397 0.04463 = 0.03166 0.00353 -0.00605 -0.00366 O4 4 0.464539 0.375309 0.311553 11.00000 0.03534 0.02585 = 0.03566 -0.00274 -0.00097 -0.00104 N1 3 0.158038 -0.117046 0.687550 11.00000 0.03358 0.02972 = 0.05620 -0.00593 0.01608 -0.00402 N2 3 0.346005 0.552174 0.582406 11.00000 0.02282 0.03853 = 0.02743 0.00644 0.00158 0.00102 N3 3 0.186566 0.591376 0.582998 11.00000 0.02197 0.03452 = 0.03411 0.00159 0.00219 0.00126 N4 3 0.272529 0.570004 0.490360 11.00000 0.02875 0.06914 = 0.02378 0.00457 -0.00409 0.01535 N5 3 0.619597 1.119839 0.304617 11.00000 0.04238 0.02795 = 0.07848 -0.00357 0.01700 -0.00526 AFIX 93 H5A 2 0.592223 1.211371 0.311081 11.00000 -1.30000 H5B 2 0.675883 1.118543 0.292084 11.00000 -1.30000 AFIX 0 N6 3 0.432298 0.460316 0.420464 11.00000 0.02308 0.04603 = 0.02550 0.01078 0.00116 0.00290 N7 3 0.590334 0.412832 0.419607 11.00000 0.02831 0.03719 = 0.03044 0.00253 0.00298 0.00319 N8 3 0.504651 0.435116 0.512777 11.00000 0.03121 0.06596 = 0.02692 0.00391 -0.00331 0.00972 C1 1 0.296558 0.323032 0.665970 11.00000 0.02629 0.02854 = 0.02418 0.00419 -0.00141 0.00298 C2 1 0.207054 0.320043 0.689344 11.00000 0.02581 0.03133 = 0.01997 -0.00237 -0.00511 0.00514 AFIX 43 H2 2 0.178076 0.417295 0.699960 11.00000 -1.30000 AFIX 0 C3 1 0.161092 0.173943 0.696859 11.00000 0.02088 0.03723 = 0.02072 -0.00128 0.00149 -0.00099 AFIX 43 H3 2 0.101196 0.173326 0.712205 11.00000 -1.30000 AFIX 0 C4 1 0.204076 0.027018 0.681533 11.00000 0.02836 0.03167 = 0.02327 -0.00169 0.00013 -0.00089 C5 1 0.294190 0.031745 0.657478 11.00000 0.03065 0.02734 = 0.03817 -0.00138 0.01026 0.00422 AFIX 43 H5 2 0.323378 -0.065107 0.646605 11.00000 -1.30000 AFIX 0 C6 1 0.339599 0.177512 0.649849 11.00000 0.02504 0.03430 = 0.03113 -0.00018 0.00393 0.00220 AFIX 43 H6 2 0.399132 0.178896 0.633901 11.00000 -1.30000 AFIX 0 C7 1 0.263410 0.571925 0.551004 11.00000 0.02410 0.02930 = 0.03142 0.00539 -0.00335 -0.00177 C8 1 0.194384 0.594160 0.459584 11.00000 0.04739 0.11051 = 0.02823 0.00202 -0.00400 0.02557 AFIX 43 H8 2 0.196828 0.596781 0.417052 11.00000 -1.30000 AFIX 0 C9 1 0.110164 0.615441 0.487630 11.00000 0.03016 0.09836 = 0.03864 -0.00194 -0.00976 0.01801 AFIX 43 H9 2 0.056582 0.631674 0.464970 11.00000 -1.30000 AFIX 0 C10 1 0.108526 0.611702 0.550613 11.00000 0.02939 0.04052 = 0.04586 -0.00452 -0.00114 0.00373 C11 1 0.021283 0.631584 0.586043 11.00000 0.03304 0.06177 = 0.05890 -0.00862 0.00432 0.00344 AFIX 137 H11A 2 0.013603 0.744194 0.597053 11.00000 -1.30000 H11B 2 0.024105 0.566238 0.622472 11.00000 -1.30000 H11C 2 -0.030044 0.597125 0.561421 11.00000 -1.30000 AFIX 0 C12 1 0.480768 0.684074 0.334062 11.00000 0.02597 0.02854 = 0.02133 0.00184 0.00050 0.00011 C13 1 0.436353 0.830609 0.344521 11.00000 0.02486 0.03054 = 0.04250 0.00014 0.00926 0.00347 AFIX 43 H13 2 0.375562 0.831220 0.358233 11.00000 -1.30000 AFIX 0 C14 1 0.482085 0.976460 0.334646 11.00000 0.03426 0.02651 = 0.05021 -0.00505 0.00309 0.00641 AFIX 43 H14 2 0.451799 1.074815 0.341591 11.00000 -1.30000 AFIX 0 C15 1 0.573761 0.976783 0.314241 11.00000 0.03312 0.02799 = 0.03251 0.00006 0.00173 0.00058 C16 1 0.617980 0.826855 0.303380 11.00000 0.02569 0.03311 = 0.02709 -0.00365 0.00524 -0.00340 AFIX 43 H16 2 0.678693 0.825167 0.289530 11.00000 -1.30000 AFIX 0 C17 1 0.571466 0.681930 0.313230 11.00000 0.03062 0.02192 = 0.02697 -0.00088 0.00505 0.00141 AFIX 43 H17 2 0.600856 0.582916 0.305918 11.00000 -1.30000 AFIX 0 C18 1 0.514187 0.433635 0.451615 11.00000 0.02751 0.02982 = 0.03007 0.00486 -0.00199 0.00052 C19 1 0.582532 0.404179 0.543443 11.00000 0.04036 0.11088 = 0.03304 0.00447 -0.00625 0.01990 AFIX 43 H19 2 0.580370 0.401083 0.585977 11.00000 -1.30000 AFIX 0 C20 1 0.665375 0.376833 0.515050 11.00000 0.03003 0.09646 = 0.04713 -0.00694 -0.00926 0.02372 AFIX 43 H20 2 0.718230 0.353025 0.537518 11.00000 -1.30000 AFIX 0 C21 1 0.667865 0.385836 0.451511 11.00000 0.02861 0.04130 = 0.04165 -0.00192 -0.00132 0.00863 C22 1 0.755029 0.363958 0.415271 11.00000 0.03057 0.07062 = 0.06491 -0.00685 0.00261 0.01156 AFIX 137 H22A 2 0.806728 0.357841 0.442680 11.00000 -1.30000 H22B 2 0.762914 0.454989 0.388103 11.00000 -1.30000 H22C 2 0.751200 0.265051 0.391851 11.00000 -1.30000 AFIX 0 H1N1 2 0.107218 -0.117057 0.709780 11.00000 0.03695 H2N1 2 0.194669 -0.202523 0.684117 11.00000 0.05613 H1N2 2 0.392383 0.514586 0.560467 11.00000 0.02029 H1N6 2 0.380063 0.497042 0.439019 11.00000 0.07649 HKLF 4 REM smz_f1_200_a.res in Pna2(1) REM R1 = 0.0456 for 3247 Fo > 4sig(Fo) and 0.0697 for all 4439 data REM 343 parameters refined using 5 restraints END WGHT 0.0245 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+1/2, 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 0.234, deepest hole -0.301, 1-sigma level 0.048 Q1 1 0.4354 0.4603 0.3899 11.00000 0.05 0.23 Q2 1 0.3204 0.4025 0.6645 11.00000 0.05 0.22 Q3 1 0.1999 0.4975 0.4096 11.00000 0.05 0.20 Q4 1 0.4644 0.5984 0.3473 11.00000 0.05 0.18 Q5 1 0.3429 0.5682 0.6151 11.00000 0.05 0.18 Q6 1 0.4963 0.3852 0.6740 11.00000 0.05 0.18 Q7 1 0.0519 -0.2310 0.7241 11.00000 0.05 0.18 Q8 1 0.4899 0.6190 0.6715 11.00000 0.05 0.18 Q9 1 0.4626 0.4008 0.3263 11.00000 0.05 0.18 Q10 1 0.3575 0.3047 0.5905 11.00000 0.05 0.17 Q11 1 -0.0208 0.7018 0.5480 11.00000 0.05 0.17 Q12 1 0.5830 0.5040 0.5852 11.00000 0.05 0.17 Q13 1 0.4382 0.6168 0.3326 11.00000 0.05 0.17 Q14 1 0.6719 0.3570 0.4838 11.00000 0.05 0.17 Q15 1 0.1773 0.2470 0.6841 11.00000 0.05 0.16 Q16 1 0.1861 0.5696 0.6170 11.00000 0.05 0.16 Q17 1 0.5410 0.3258 0.5947 11.00000 0.05 0.16 Q18 1 0.3411 0.4212 0.5810 11.00000 0.05 0.16 Q19 1 0.1031 0.8532 0.4878 11.00000 0.05 0.16 Q20 1 0.2989 0.4064 0.3284 11.00000 0.05 0.16 ; _shelx_res_checksum 49430 _shelx_hkl_file ; 0 0 4 2056.44 20.78 0 0 -4 2082.81 20.82 0 0 -5 6.23 2.47 0 0 5 1.81 1.21 0 0 -6 9999.00 56.25 0 0 6 9805.72 55.41 0 0 -7 29.55 6.02 0 0 7 12.51 2.99 0 0 -8 7478.98 56.43 0 0 8 7610.13 56.67 0 0 -9 55.75 6.50 0 0 9 37.53 4.84 0 0 -10 165.61 8.84 0 0 10 161.91 9.20 0 0 -10 165.58 9.37 0 0 -11 2.38 2.50 0 0 -11 2.43 1.95 0 0 -12 1901.01 35.60 0 0 -12 1895.72 33.14 0 0 -13 40.63 6.54 0 0 -13 41.50 5.46 0 0 -14 27.01 4.32 0 0 -14 26.60 4.73 0 0 -15 0.52 1.80 0 0 -15 0.10 1.77 0 0 -16 192.54 12.20 0 0 -16 191.13 13.11 0 0 -17 5.39 3.48 0 0 -17 4.99 2.66 0 0 -18 36.18 6.40 0 0 -18 27.76 5.06 0 0 -19 4.10 2.44 0 0 -19 5.05 3.28 0 0 -20 378.02 21.08 0 0 -20 369.12 19.42 0 0 -21 9.27 3.56 0 0 -21 12.29 4.47 0 0 -22 35.52 6.32 0 0 -22 38.38 7.17 0 0 -23 1.60 1.95 0 0 -23 0.33 1.15 0 0 -24 5.25 3.09 0 0 -24 1.01 1.17 0 0 -25 4.56 3.54 0 0 -26 371.66 24.73 0 0 -27 15.54 5.64 1 0 -4 0.93 0.84 1 0 -4 1.89 1.18 -1 0 4 2.48 1.25 -1 0 -4 0.75 0.92 -1 0 4 0.31 0.54 1 0 4 0.01 0.50 1 0 5 2.27 1.16 -1 0 5 2.13 1.34 -1 0 -5 1.30 0.97 1 0 -5 2.17 1.21 1 0 -5 1.25 1.09 -1 0 5 0.48 0.89 -1 0 6 0.14 0.77 -1 0 6 0.84 1.02 1 0 -6 -0.42 1.25 -1 0 -6 -0.46 0.96 1 0 6 -0.15 0.88 1 0 -6 -0.98 1.12 -1 0 7 0.35 1.12 -1 0 -7 0.29 1.17 1 0 -7 1.01 1.14 1 0 7 -0.56 1.03 1 0 -7 -0.91 1.08 1 0 -8 -0.30 1.23 -1 0 8 -1.10 1.06 1 0 8 1.77 1.01 1 0 -8 -0.54 1.12 -1 0 -8 -1.38 1.44 -1 0 9 1.08 1.03 -1 0 -9 -0.58 1.16 1 0 -9 -0.50 1.12 1 0 -9 -0.30 1.69 1 0 9 1.19 0.96 1 0 -10 1.86 1.22 1 0 10 0.16 0.83 -1 0 -10 0.49 1.25 1 0 -10 0.36 1.05 1 0 -11 0.15 1.16 1 0 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0 3 3484.20 30.75 2 0 -3 3519.02 30.95 2 0 -4 4817.75 38.88 -2 0 4 4722.38 38.43 -2 0 5 1113.24 18.32 2 0 5 1126.12 17.60 -2 0 5 1136.70 20.11 2 0 -5 1141.15 20.57 2 0 -6 373.72 12.40 -2 0 6 360.05 11.01 2 0 6 349.93 10.59 -2 0 6 370.57 12.24 -2 0 7 4149.43 43.60 -2 0 7 4013.31 38.97 2 0 7 3982.05 38.05 2 0 -7 3986.53 43.45 -2 0 8 256.82 11.41 2 0 -8 261.74 11.71 2 0 8 263.57 10.36 -2 0 8 259.42 10.46 2 0 9 1034.38 21.73 2 0 -9 1031.64 24.30 -2 0 9 1046.45 21.89 2 0 -10 1370.24 26.57 -2 0 -10 1354.45 26.35 2 0 10 1356.91 26.32 2 0 -10 1382.86 29.41 -2 0 -11 171.78 10.07 2 0 -11 173.99 11.10 2 0 -11 178.34 10.21 2 0 -12 43.42 6.05 2 0 -12 54.07 6.37 -2 0 -12 55.19 6.20 -2 0 -13 2560.20 41.62 2 0 -13 2570.44 45.67 2 0 -13 2502.41 40.49 -2 0 -14 65.22 9.12 2 0 -14 49.96 6.60 -2 0 -15 356.53 16.94 2 0 -15 351.33 18.25 2 0 -15 352.86 16.42 -2 0 -16 25.65 5.65 2 0 -16 21.45 5.57 2 0 -16 37.76 5.76 2 0 -17 161.28 13.04 -2 0 -17 163.95 12.33 -2 0 -18 17.78 5.29 2 0 -18 16.01 4.83 2 0 -19 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2.86 0 -7 -9 99.37 12.00 0 -7 9 94.07 10.88 0 -7 -10 1.19 2.16 0 -7 10 0.70 1.70 0 -7 -11 9.28 3.87 0 -7 -12 1.44 1.91 0 -7 -13 23.03 6.49 0 -7 -14 0.14 1.87 0 -7 -15 18.85 6.20 0 -7 -16 2.98 2.33 0 -7 -17 0.54 2.07 0 -7 -18 -3.92 3.60 0 -7 -19 8.62 4.24 -1 -7 0 32.86 5.55 1 -7 0 35.44 5.83 1 -7 0 40.08 6.87 -1 -7 0 31.84 6.29 -1 -7 1 -2.13 3.29 -1 -7 -1 6.90 4.29 -1 -7 -1 1.93 2.02 -1 -7 1 1.54 1.66 1 -7 1 0.59 1.76 1 -7 -1 0.60 1.49 1 -7 1 1.71 2.04 -1 -7 2 63.00 8.45 -1 -7 -2 69.81 8.65 1 -7 2 61.18 7.75 -1 -7 2 69.01 7.45 1 -7 -2 65.67 8.49 -1 -7 -2 90.48 10.76 1 -7 -2 81.75 10.35 -1 -7 3 151.15 13.11 1 -7 3 161.41 12.82 -1 -7 -3 157.24 13.36 -1 -7 3 164.00 10.98 1 -7 -3 155.10 13.31 -1 -7 -3 173.12 14.67 -1 -7 4 77.42 10.01 1 -7 4 55.61 7.54 -1 -7 -4 69.58 9.14 -1 -7 4 68.13 6.76 1 -7 -4 59.46 8.52 1 -7 5 29.66 6.10 -1 -7 5 28.43 6.04 -1 -7 5 30.94 4.37 -1 -7 -5 31.44 6.46 1 -7 -5 25.58 5.79 -1 -7 -6 118.92 12.57 1 -7 -6 126.32 12.88 -1 -7 6 125.61 12.60 1 -7 6 137.38 12.20 -1 -7 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7.82 -5 -8 3 -5.16 5.14 -5 -8 -4 29.70 8.54 -5 -8 4 2.61 4.04 -5 -8 5 -3.16 4.57 -5 -8 6 21.44 6.31 -5 -8 7 11.41 4.68 -5 -8 8 13.06 5.06 -5 -8 9 1.41 2.70 -5 -8 10 3.88 2.62 -5 -8 11 -0.01 2.01 -5 -8 12 10.51 4.46 -5 -8 13 -2.57 3.57 -5 -8 14 -0.65 2.20 -5 -8 15 13.65 5.08 -5 -8 16 -0.98 2.80 -6 -8 0 1.74 2.47 -6 -8 -1 17.61 5.94 -6 -8 1 9.84 4.23 -6 -8 2 28.26 6.72 -6 -8 -2 48.85 9.51 -6 -8 -3 14.94 6.79 -6 -8 3 -6.36 5.28 -6 -8 -4 58.25 10.67 -6 -8 4 28.85 6.86 -6 -8 5 20.05 6.21 -6 -8 6 13.36 5.64 -6 -8 7 34.20 8.22 -6 -8 8 74.15 11.80 6 8 -9 17.35 5.77 -6 -8 9 14.05 5.25 -6 -8 10 14.02 5.20 6 8 -10 13.66 5.17 -6 -8 11 14.96 5.89 6 8 -11 19.60 6.50 -6 -8 12 25.73 7.43 6 8 -12 28.24 7.34 6 8 -13 37.35 8.75 -6 -8 13 36.12 8.60 6 8 -14 22.84 7.21 -6 -8 14 23.89 7.24 6 8 -15 20.10 6.68 -6 -8 15 10.01 4.53 6 8 -16 17.59 6.80 -7 -8 0 1.54 3.19 -7 -8 -1 -0.34 1.77 -7 -8 1 0.75 2.24 -7 -8 2 0.92 3.11 -7 -8 -2 14.53 6.24 -7 -8 -3 11.96 5.82 -7 -8 3 -4.66 4.37 -7 -8 4 -5.74 4.85 -7 -8 -4 22.51 7.68 -7 -8 5 -2.64 4.03 7 8 -5 5.23 3.29 -7 -8 6 9.73 4.28 7 8 -6 8.93 3.95 7 8 -7 5.62 3.48 -7 -8 7 2.87 3.09 7 8 -8 3.92 3.48 -7 -8 8 2.97 2.98 -7 -8 9 8.45 4.73 7 8 -9 4.26 2.73 7 8 -10 3.64 3.19 -7 -8 10 -0.59 2.54 7 8 -11 1.29 2.39 -7 -8 11 1.12 2.20 7 8 -12 -0.90 2.01 -7 -8 12 -3.01 3.20 7 8 -13 2.06 2.89 -7 -8 13 4.11 3.49 7 8 -14 13.52 5.52 7 8 -15 2.44 3.45 -8 -8 0 1.40 2.30 -8 -8 -1 20.91 6.75 -8 -8 1 11.16 4.82 -8 -8 2 21.86 5.69 -8 -8 -2 36.38 8.74 -8 -8 -3 17.12 6.57 -8 -8 3 -0.81 3.33 -8 -8 4 7.45 3.65 -8 -8 -4 33.25 9.29 -8 -8 5 44.07 8.93 -8 -8 -5 59.48 11.23 8 8 -5 46.38 8.20 8 8 -6 10.24 4.09 -8 -8 6 9.72 4.44 8 8 -7 12.91 4.99 -8 -8 7 14.19 5.65 -8 -8 8 40.00 9.26 8 8 -8 38.59 8.23 -8 -8 9 31.10 7.89 8 8 -9 34.14 7.68 8 8 -10 3.78 2.92 -8 -8 10 3.48 3.31 -8 -8 11 58.11 11.13 8 8 -11 56.44 10.43 8 8 -12 33.67 8.43 -8 -8 12 29.59 8.16 8 8 -13 3.29 3.21 8 8 -14 8.63 4.58 -9 -8 0 10.59 4.90 -9 -8 -1 7.20 4.93 -9 -8 1 0.01 2.34 -9 -8 2 9.30 3.91 -9 -8 -2 21.29 7.26 -9 -8 -3 15.67 7.09 -9 -8 3 2.10 3.82 -9 -8 4 -1.52 3.23 -9 -8 -4 29.62 8.74 -9 -8 5 -7.29 5.53 -9 -8 -5 17.44 7.41 9 8 -6 17.45 5.25 -9 -8 6 17.72 6.29 9 8 -7 5.11 3.41 -9 -8 7 7.58 4.83 9 8 -8 1.38 2.46 -9 -8 8 3.47 3.03 9 8 -9 1.05 2.19 -9 -8 9 -1.76 2.83 -9 -8 10 1.71 2.62 9 8 -10 4.43 3.57 9 8 -11 4.54 3.69 9 8 -12 -0.28 2.17 9 8 -13 0.67 1.74 9 8 -14 2.88 2.63 -10 -8 0 14.56 5.44 -10 -8 -1 15.38 5.78 -10 -8 1 12.35 4.79 -10 -8 2 -0.48 3.21 -10 -8 -2 17.88 6.66 -10 -8 -3 30.99 8.78 -10 -8 3 -3.44 4.76 -10 -8 -4 58.54 11.40 -10 -8 4 33.43 8.03 -10 -8 5 58.09 10.90 -10 -8 6 32.66 8.02 -10 -8 7 13.37 5.79 10 8 -8 33.49 7.79 10 8 -9 22.71 6.88 10 8 -10 8.44 4.27 10 8 -11 13.31 5.15 10 8 -12 8.50 4.41 10 8 -13 10.23 5.26 -11 -8 0 8.60 4.95 -11 -8 -1 27.83 7.98 -11 -8 1 17.19 6.21 -11 -8 -2 9.96 5.59 -11 -8 2 -1.43 2.97 -11 -8 3 -4.46 4.73 -11 -8 -3 10.73 5.83 11 8 -9 5.34 3.61 11 8 -10 1.83 2.23 11 8 -11 0.46 1.65 11 8 -12 1.21 2.24 0 -9 0 4.94 4.55 0 -9 -1 3.33 2.18 0 -9 1 9.41 4.69 0 -9 2 3.33 2.86 0 -9 -2 0.45 1.48 0 -9 3 20.21 5.50 0 -9 -3 18.00 5.13 0 -9 4 -1.17 2.26 0 -9 -4 -1.19 2.16 0 -9 -5 1.75 2.47 0 -9 5 -2.47 3.02 0 -9 -6 -0.28 1.85 0 -9 6 -3.67 3.69 0 -9 7 -2.95 3.74 0 -9 -7 5.19 3.47 0 -9 8 1.45 2.19 0 -9 -8 -1.37 2.32 0 -9 9 14.32 5.00 0 -9 -9 13.29 4.98 0 -9 10 3.20 3.11 0 -9 -10 -0.77 2.14 0 -9 11 17.87 5.59 0 -9 -11 20.43 6.32 0 -9 -12 1.54 2.48 0 -9 12 -0.57 1.80 0 -9 -13 2.05 3.06 0 -9 13 -0.58 2.04 0 -9 -14 2.67 3.32 0 -9 14 0.30 2.13 0 -9 15 3.00 2.85 -1 -9 0 41.22 8.48 1 -9 0 37.23 7.73 -1 -9 -1 17.12 6.16 -1 -9 1 11.16 4.59 1 -9 1 14.94 5.48 -1 -9 -1 6.42 3.05 1 -9 2 32.25 6.87 -1 -9 -2 48.08 9.02 -1 -9 -2 29.49 6.27 1 -9 -2 26.20 6.10 -1 -9 2 27.04 6.62 -1 -9 -3 48.51 8.33 1 -9 3 50.08 8.26 1 -9 -3 48.88 8.42 -1 -9 3 45.78 8.38 -1 -9 4 35.33 7.31 -1 -9 -4 41.26 7.92 1 -9 -4 44.23 8.20 1 -9 4 33.09 6.90 1 -9 5 -1.30 3.13 -1 -9 -5 0.41 1.86 1 -9 -5 2.23 2.77 -1 -9 5 -5.32 4.22 -1 -9 6 58.24 9.58 1 -9 6 60.44 9.25 -1 -9 -6 63.70 10.16 1 -9 -6 60.93 10.20 -1 -9 7 27.64 6.74 -1 -9 -7 33.89 7.73 1 -9 7 28.10 6.34 1 -9 -7 32.42 7.62 -1 -9 8 5.26 3.47 1 -9 8 -3.25 3.40 -1 -9 -8 2.77 2.48 1 -9 -8 3.25 3.00 -1 -9 9 18.23 5.88 1 -9 9 13.95 5.08 -1 -9 -9 13.89 5.23 1 -9 -9 12.66 5.06 1 -9 10 47.46 8.77 -1 -9 -10 42.44 9.16 1 -9 -10 36.22 8.43 -1 -9 10 48.01 9.30 -1 -9 11 11.09 4.69 -1 -9 -11 5.29 3.77 1 -9 -11 10.08 4.90 -1 -9 -12 10.26 4.96 1 -9 -12 14.54 6.01 -1 -9 12 13.65 5.18 -1 -9 -13 24.35 7.45 1 -9 -13 20.71 7.01 -1 -9 13 24.19 6.85 -1 -9 -14 13.73 5.65 1 -9 -14 13.10 5.93 -1 -9 14 14.16 5.51 -1 -9 15 11.12 5.01 -1 -9 16 26.58 7.52 -1 -9 17 17.13 6.12 -2 -9 0 10.93 5.08 -2 -9 1 8.81 4.55 -2 -9 -1 2.31 2.20 -2 -9 -1 11.10 5.11 2 -9 2 13.71 4.59 -2 -9 -2 4.70 2.53 -2 -9 2 8.17 3.95 -2 -9 3 18.36 5.11 2 -9 3 22.04 5.49 -2 -9 -3 19.96 5.47 -2 -9 4 6.11 2.84 -2 -9 -4 8.22 3.80 2 -9 4 7.39 3.37 -2 -9 -5 11.42 4.46 -2 -9 5 4.46 2.52 -2 -9 -6 10.15 4.43 -2 -9 6 4.93 2.21 -2 -9 7 -5.05 4.06 -2 -9 -7 -0.29 2.24 2 -9 -7 2.44 2.79 -2 -9 8 3.00 3.20 -2 -9 -8 0.15 2.28 2 -9 -8 -1.03 2.25 -2 -9 9 0.71 2.28 -2 -9 -9 -1.66 2.91 2 -9 -9 -0.10 1.71 -2 -9 10 11.33 4.72 -2 -9 -10 10.53 4.78 2 -9 -10 9.28 4.84 -2 -9 -11 1.46 2.40 2 -9 -11 3.24 2.79 -2 -9 11 0.40 1.68 -2 -9 -12 0.06 1.91 2 -9 -12 0.55 1.83 -2 -9 12 0.47 1.81 -2 -9 -13 2.31 2.64 2 -9 -13 4.14 3.45 -2 -9 13 3.48 2.84 -2 -9 -14 0.01 2.99 2 -9 -14 5.62 3.69 -2 -9 14 4.82 3.51 -2 -9 15 -3.26 3.35 -2 -9 16 -1.17 2.96 -3 -9 0 30.76 7.51 -3 -9 -1 57.04 8.77 -3 -9 1 57.04 9.98 -3 -9 -1 64.13 10.60 -3 -9 -2 21.57 5.69 -3 -9 -2 30.44 8.17 -3 -9 2 11.14 4.40 -3 -9 -3 86.34 11.31 -3 -9 3 66.34 10.33 -3 -9 -3 100.09 13.19 -3 -9 -4 64.61 10.13 -3 -9 4 45.86 8.50 -3 -9 -5 40.47 8.24 -3 -9 5 29.69 7.08 -3 -9 -6 34.24 7.89 -3 -9 6 34.06 7.71 -3 -9 -7 46.96 9.44 -3 -9 7 41.02 8.81 -3 -9 8 28.02 7.69 -3 -9 -8 23.73 6.92 -3 -9 9 57.86 10.31 -3 -9 -9 63.26 11.04 -3 -9 10 16.64 5.81 -3 -9 -10 14.75 5.78 -3 -9 11 6.52 4.19 -3 -9 -11 6.40 3.96 -3 -9 -12 2.22 2.80 -3 -9 12 -1.12 2.08 -3 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28.81 8.25 -5 -9 12 25.78 7.86 -6 -9 0 14.10 6.19 -6 -9 -1 13.72 6.01 -6 -9 1 11.39 4.89 -6 -9 2 -0.20 2.46 -6 -9 -2 10.89 5.97 -6 -9 3 2.80 2.19 -6 -9 -3 31.43 8.74 -6 -9 -4 19.67 7.67 -6 -9 4 0.54 2.40 -6 -9 5 0.19 3.24 -6 -9 6 4.84 2.39 -6 -9 7 -1.54 3.05 -6 -9 8 10.03 5.28 -6 -9 9 4.44 3.41 -6 -9 10 3.25 3.41 -6 -9 11 4.09 4.04 -7 -9 0 8.18 4.88 -7 -9 -1 8.69 5.26 -7 -9 1 6.19 4.47 -7 -9 2 60.30 11.07 -7 -9 -2 68.43 11.86 -7 -9 3 0.00 2.16 -7 -9 -3 17.23 7.75 -7 -9 -4 72.56 12.41 -7 -9 4 36.66 8.69 -7 -9 5 0.98 3.20 -7 -9 6 24.48 6.74 -7 -9 7 -5.02 4.81 -7 -9 8 132.48 16.92 -7 -9 9 11.53 5.31 -8 -9 0 5.17 4.36 -8 -9 -1 13.60 6.15 -8 -9 1 2.30 3.37 -8 -9 -2 9.66 5.01 -8 -9 2 5.10 3.85 -8 -9 3 -2.95 4.00 -8 -9 -3 17.08 7.59 -8 -9 4 -2.48 3.83 -8 -9 -4 31.24 9.35 -8 -9 5 9.30 4.52 -8 -9 6 -5.95 4.97 9 9 -11 38.63 9.11 0 -10 0 90.02 12.09 0 -10 1 10.15 5.31 0 -10 2 26.32 6.87 0 -10 3 4.80 3.40 0 -10 4 32.60 7.41 0 -10 5 -1.79 2.63 0 -10 -5 3.69 2.86 0 -10 -6 52.82 9.83 0 -10 -7 0.20 1.75 0 -10 -8 0.54 1.98 0 -10 -9 -0.95 2.28 0 -10 -10 34.71 8.69 0 -10 -11 0.80 2.01 -1 -10 0 22.66 7.11 -1 -10 1 16.28 5.97 -1 -10 2 10.71 5.22 -1 -10 3 12.98 5.10 -1 -10 4 18.47 6.01 -1 -10 5 3.35 2.92 -1 -10 -5 4.99 3.47 -1 -10 6 17.80 5.76 -1 -10 -6 22.34 6.55 1 -10 -6 25.18 6.87 -1 -10 -7 11.87 5.12 1 -10 -7 9.86 4.70 -1 -10 7 7.43 3.66 -1 -10 -8 -0.82 1.72 -1 -10 8 -5.72 4.40 1 -10 -8 -0.53 2.21 -1 -10 9 8.50 3.78 -1 -10 -9 11.38 5.00 1 -10 -9 11.83 5.11 -1 -10 10 5.19 2.94 -1 -10 -10 6.22 3.78 1 -10 -10 8.30 4.52 -1 -10 -11 6.55 3.71 1 -10 -11 6.56 4.37 -2 -10 0 18.25 6.75 -2 -10 1 6.51 4.46 -2 -10 -1 16.51 6.63 -2 -10 2 16.02 5.71 -2 -10 3 32.99 7.98 -2 -10 4 10.89 4.67 -2 -10 5 -0.82 3.28 -2 -10 -5 7.44 3.90 -2 -10 6 7.82 3.62 -2 -10 -6 9.95 4.41 -2 -10 7 61.08 11.03 -2 -10 -7 60.03 10.85 -2 -10 -8 4.67 3.06 -2 -10 8 3.93 2.77 -2 -10 9 6.66 3.42 -2 -10 -9 7.46 4.22 -2 -10 10 3.45 2.79 -2 -10 -10 4.54 3.45 -2 -10 11 15.61 5.90 -2 -10 12 5.12 3.59 -3 -10 0 16.90 6.34 -3 -10 1 14.14 5.76 -3 -10 -1 26.01 8.04 -3 -10 2 14.43 5.69 -3 -10 3 83.55 12.70 -3 -10 4 25.88 7.12 -3 -10 5 16.83 5.94 -3 -10 -5 26.53 7.09 -3 -10 -6 2.30 1.85 -3 -10 6 -2.17 3.48 -3 -10 -7 0.58 2.03 -3 -10 7 -8.83 5.11 -3 -10 -8 20.46 6.65 -3 -10 8 4.49 2.09 -3 -10 -9 7.16 4.44 -3 -10 9 3.52 2.25 -3 -10 10 8.58 4.12 -3 -10 -10 7.87 4.32 -3 -10 11 28.80 8.20 -4 -10 0 50.95 10.40 -4 -10 -1 23.92 7.77 -4 -10 1 21.15 6.90 -4 -10 -2 17.92 6.99 -4 -10 2 4.76 4.45 -4 -10 3 3.80 3.16 -4 -10 4 15.64 5.57 -4 -10 5 21.97 6.54 -4 -10 -6 14.56 5.38 -4 -10 6 13.67 5.06 -4 -10 -7 9.75 4.74 -4 -10 7 2.52 2.39 -4 -10 -8 10.74 4.96 -4 -10 8 -2.82 4.13 -4 -10 -9 43.19 9.83 -4 -10 9 33.66 8.40 -4 -10 -10 17.25 6.36 -5 -10 0 12.58 5.72 -5 -10 -1 29.97 8.83 -5 -10 1 15.37 6.07 -5 -10 -2 31.71 8.96 -5 -10 2 15.35 6.33 -5 -10 3 6.37 4.12 -5 -10 4 -0.11 2.63 -5 -10 5 8.80 4.42 -5 -10 -6 -0.12 1.94 -5 -10 6 1.28 2.81 -5 -10 -7 5.95 3.81 -5 -10 -8 0.85 1.89 -5 -10 -9 -0.25 2.33 -6 -10 -6 8.63 4.63 -6 -10 -7 6.55 4.09 -6 -10 -8 30.78 8.39 -2 -11 1 12.31 5.82 -2 -11 2 9.32 5.00 -2 -11 3 8.29 4.80 TITL smz_f1_200 in Pnma REM Pnma (#62, found as Pbnm in bca setting) CELL 0.71073 14.482933 21.844136 8.193752 90.0000 90.0000 90.0000 ZERR 11.00 0.000587 0.000896 0.000342 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 UNIT 121.00 110.00 11.00 11.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 74962