data_150k_smz-f1_a _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _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 14.45880(10) _cell_length_b 8.18000(10) _cell_length_c 21.7664(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2574.38(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150 _cell_measurement_reflns_used 12096 _cell_measurement_theta_min 1.8120 _cell_measurement_theta_max 29.4840 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.364 _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 0.252 _shelx_estimated_absorpt_T_min 0.885 _shelx_estimated_absorpt_T_max 0.951 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.79234 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_coefficient_mu 1.076 _exptl_absorpt_correction_T_max 0.9685 _exptl_absorpt_correction_T_min 0.74605 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.68890 _diffrn_radiation_type 'Synchrotron' _diffrn_radiation_source 'Diamond Light Source Beamline I19' _diffrn_radiation_monochromator 'double crystal Silicon 111' _diffrn_measurement_specimen_support 'MiTeGen loop' _diffrn_measurement_device 'CrystalLogic Kappa (3 circle)' _diffrn_measurement_device_type 'Rigaku Saturn724+ (2x2 bin mode)' _diffrn_measurement_method ; omega rotation with 1 degree frames ; _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 23152 _diffrn_reflns_av_unetI/netI 0.0445 _diffrn_reflns_av_R_equivalents 0.0464 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.814 _diffrn_reflns_theta_max 29.468 _diffrn_reflns_theta_full 24.415 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_point_group_measured_fraction_full 0.988 _reflns_number_total 7597 _reflns_number_gt 6575 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.893 _reflns_Friedel_fraction_max 0.934 _reflns_Friedel_fraction_full 0.977 _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 ; 'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 Fri Apr 10 17:25:24 2015' ; _computing_cell_refinement ; 'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 Fri Apr 10 17:25:24 2015' ; _computing_data_reduction ; 'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 Fri Apr 10 17:25:24 2015' ; _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^)+(0.0541P)^2^+0.3587P] 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 2656 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.06(4) _chemical_absolute_configuration ad _refine_ls_number_reflns 7597 _refine_ls_number_parameters 344 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0524 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1141 _refine_ls_wR_factor_gt 0.1051 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.000 _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 0.64346(5) 0.49430(8) 0.34348(4) 0.01921(15) Uani 1 1 d . . . . . S2 S 0.57819(5) 0.49858(8) 0.65339(4) 0.01881(15) Uani 1 1 d . . . . . O1 O 0.68668(15) 0.3694(2) 0.30742(11) 0.0257(5) Uani 1 1 d . . . . . O2 O 0.54584(14) 0.5217(3) 0.33694(12) 0.0252(5) Uani 1 1 d . . . . . O3 O 0.67601(14) 0.4712(3) 0.65980(12) 0.0243(5) Uani 1 1 d . . . . . O4 O 0.53582(15) 0.6254(2) 0.68902(11) 0.0248(5) Uani 1 1 d . . . . . N1 N 0.8409(2) 1.1178(3) 0.31220(15) 0.0293(6) Uani 1 1 d . . . . . N2 N 0.65294(18) 0.4465(3) 0.41700(14) 0.0220(5) Uani 1 1 d . . . . . N3 N 0.81269(17) 0.4077(3) 0.41625(13) 0.0229(5) Uani 1 1 d . . . . . N4 N 0.7275(2) 0.4326(4) 0.50974(14) 0.0337(7) Uani 1 1 d . . . . . N5 N 0.3800(2) -0.1206(3) 0.69435(16) 0.0365(7) Uani 1 1 d . . . . . H5A H 0.4070 -0.2122 0.6869 0.047 Uiso 1 1 calc R U . . . H5B H 0.3238 -0.1194 0.7073 0.047 Uiso 1 1 calc R U . . . N6 N 0.56844(18) 0.5423(3) 0.57970(13) 0.0237(5) Uani 1 1 d . . . . . N7 N 0.40923(17) 0.5887(3) 0.58088(13) 0.0241(5) Uani 1 1 d . . . . . N8 N 0.49457(19) 0.5657(4) 0.48726(14) 0.0328(7) Uani 1 1 d . . . . . C1 C 0.70247(19) 0.6771(3) 0.33367(16) 0.0194(6) Uani 1 1 d . . . . . C2 C 0.79235(19) 0.6785(3) 0.31012(15) 0.0197(6) Uani 1 1 d . . . . . H2 H 0.8212 0.5809 0.2994 0.026 Uiso 1 1 calc R U . . . C3 C 0.8382(2) 0.8249(3) 0.30283(16) 0.0199(6) Uani 1 1 d . . . . . H3 H 0.8980 0.8257 0.2872 0.026 Uiso 1 1 calc R U . . . C4 C 0.7953(2) 0.9733(3) 0.31888(14) 0.0209(6) Uani 1 1 d . . . . . C5 C 0.7044(2) 0.9701(3) 0.34266(17) 0.0225(6) Uani 1 1 d . . . . . H5 H 0.6751 1.0673 0.3533 0.029 Uiso 1 1 calc R U . . . C6 C 0.65898(19) 0.8227(3) 0.35012(16) 0.0218(6) Uani 1 1 d . . . . . H6 H 0.5993 0.8207 0.3661 0.028 Uiso 1 1 calc R U . . . C7 C 0.7357(2) 0.4279(3) 0.44874(14) 0.0218(6) Uani 1 1 d . . . . . C8 C 0.8063(3) 0.4093(6) 0.5409(2) 0.0462(11) Uani 1 1 d . . . . . H8 H 0.8043 0.4088 0.5836 0.060 Uiso 1 1 calc R U . . . C9 C 0.8902(2) 0.3861(6) 0.51203(19) 0.0420(9) Uani 1 1 d . . . . . H9 H 0.9441 0.3699 0.5345 0.055 Uiso 1 1 calc R U . . . C10 C 0.8914(2) 0.3877(4) 0.44863(17) 0.0291(7) Uani 1 1 d . . . . . C11 C 0.9779(2) 0.3668(5) 0.41252(19) 0.0380(8) Uani 1 1 d . . . . . H11A H 0.9790 0.2594 0.3947 0.049 Uiso 1 1 calc R U . . . H11B H 1.0303 0.3801 0.4391 0.049 Uiso 1 1 calc R U . . . H11C H 0.9801 0.4472 0.3805 0.049 Uiso 1 1 calc R U . . . C12 C 0.51910(19) 0.3175(3) 0.66606(14) 0.0193(5) Uani 1 1 d . . . . . C13 C 0.5639(2) 0.1694(3) 0.65521(19) 0.0246(6) Uani 1 1 d . . . . . H13 H 0.6249 0.1690 0.6416 0.032 Uiso 1 1 calc R U . . . C14 C 0.5181(2) 0.0237(3) 0.66452(17) 0.0279(7) Uani 1 1 d . . . . . H14 H 0.5483 -0.0746 0.6568 0.036 Uiso 1 1 calc R U . . . C15 C 0.4263(2) 0.0226(3) 0.68561(16) 0.0230(6) Uani 1 1 d . . . . . C16 C 0.3817(2) 0.1728(3) 0.69646(15) 0.0216(6) Uani 1 1 d . . . . . H16 H 0.3207 0.1739 0.7100 0.028 Uiso 1 1 calc R U . . . C17 C 0.42805(19) 0.3191(4) 0.68714(16) 0.0203(6) Uani 1 1 d . . . . . H17 H 0.3985 0.4179 0.6949 0.026 Uiso 1 1 calc R U . . . C18 C 0.4863(2) 0.5669(3) 0.54854(15) 0.0216(6) Uani 1 1 d . . . . . C19 C 0.4163(3) 0.5953(6) 0.4566(2) 0.0459(10) Uani 1 1 d . . . . . H19 H 0.4182 0.5980 0.4139 0.060 Uiso 1 1 calc R U . . . C20 C 0.3331(2) 0.6219(6) 0.4854(2) 0.0465(11) Uani 1 1 d . . . . . H20 H 0.2798 0.6434 0.4629 0.060 Uiso 1 1 calc R U . . . C21 C 0.3314(2) 0.6155(4) 0.54888(17) 0.0298(7) Uani 1 1 d . . . . . C22 C 0.2448(2) 0.6377(5) 0.5857(2) 0.0412(9) Uani 1 1 d . . . . . H22A H 0.2463 0.7419 0.6059 0.054 Uiso 1 1 calc R U . . . H22B H 0.2404 0.5524 0.6159 0.054 Uiso 1 1 calc R U . . . H22C H 0.1921 0.6328 0.5589 0.054 Uiso 1 1 calc R U . . . H1N1 H 0.891(3) 1.119(5) 0.2924(19) 0.033(10) Uiso 1 1 d . . . . . H2N1 H 0.810(3) 1.208(5) 0.3175(19) 0.042(11) Uiso 1 1 d . . . . . H1N2 H 0.613(3) 0.476(4) 0.437(2) 0.027(10) Uiso 1 1 d . . . . . H1N6 H 0.622(3) 0.504(5) 0.556(2) 0.049(14) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0185(3) 0.0203(3) 0.0189(4) 0.0016(3) -0.0008(3) -0.0011(2) S2 0.0184(3) 0.0198(3) 0.0181(4) 0.0021(3) -0.0009(3) -0.0015(2) O1 0.0316(11) 0.0205(9) 0.0250(12) -0.0039(8) -0.0001(10) -0.0009(8) O2 0.0196(9) 0.0311(10) 0.0251(13) 0.0055(10) -0.0031(10) -0.0023(8) O3 0.0178(9) 0.0317(11) 0.0234(12) 0.0038(10) -0.0035(9) -0.0024(8) O4 0.0286(11) 0.0201(9) 0.0258(12) -0.0013(8) -0.0004(10) -0.0011(8) N1 0.0273(13) 0.0213(12) 0.0391(18) -0.0050(11) 0.0111(13) -0.0032(10) N2 0.0171(11) 0.0283(12) 0.0206(14) 0.0054(11) 0.0005(10) 0.0006(9) N3 0.0185(11) 0.0250(12) 0.0252(14) 0.0015(10) 0.0004(10) 0.0010(9) N4 0.0255(13) 0.0534(18) 0.0224(16) 0.0029(13) -0.0014(12) 0.0110(12) N5 0.0316(14) 0.0207(11) 0.057(2) -0.0028(13) 0.0112(14) -0.0050(10) N6 0.0185(11) 0.0323(13) 0.0202(14) 0.0066(11) 0.0008(10) 0.0010(10) N7 0.0204(12) 0.0267(12) 0.0253(15) -0.0004(11) -0.0007(10) 0.0027(9) N8 0.0235(12) 0.0529(18) 0.0221(16) 0.0025(13) -0.0013(12) 0.0086(12) C1 0.0183(12) 0.0196(11) 0.0202(15) 0.0021(11) 0.0015(11) -0.0001(9) C2 0.0208(12) 0.0202(12) 0.0181(15) 0.0004(10) -0.0014(11) 0.0024(9) C3 0.0185(12) 0.0231(13) 0.0181(16) -0.0010(11) 0.0042(11) 0.0008(9) C4 0.0222(13) 0.0227(12) 0.0178(15) -0.0024(10) -0.0008(11) -0.0015(10) C5 0.0224(13) 0.0216(12) 0.0237(16) -0.0024(12) 0.0043(14) 0.0011(9) C6 0.0188(12) 0.0230(12) 0.0237(17) 0.0004(11) 0.0049(12) 0.0022(9) C7 0.0198(13) 0.0225(13) 0.0231(17) 0.0019(11) -0.0018(12) 0.0025(10) C8 0.0352(19) 0.083(3) 0.0205(19) 0.0010(19) -0.0062(15) 0.0162(19) C9 0.0231(15) 0.074(3) 0.029(2) -0.0041(19) -0.0086(15) 0.0135(16) C10 0.0222(14) 0.0309(15) 0.034(2) -0.0027(14) -0.0012(14) 0.0049(12) C11 0.0223(15) 0.048(2) 0.044(2) -0.0051(18) 0.0013(15) 0.0084(13) C12 0.0192(11) 0.0202(11) 0.0185(15) 0.0007(10) -0.0002(11) 0.0000(9) C13 0.0193(12) 0.0230(13) 0.0316(19) 0.0000(13) 0.0044(14) 0.0018(9) C14 0.0275(14) 0.0183(12) 0.038(2) -0.0006(12) 0.0050(14) 0.0025(10) C15 0.0242(14) 0.0206(12) 0.0244(17) 0.0000(11) 0.0006(12) -0.0016(10) C16 0.0212(13) 0.0232(13) 0.0203(16) -0.0021(11) 0.0019(11) -0.0019(10) C17 0.0207(13) 0.0211(12) 0.0191(16) -0.0016(11) 0.0007(12) 0.0017(10) C18 0.0206(13) 0.0244(13) 0.0197(16) 0.0028(11) -0.0013(11) 0.0013(10) C19 0.0313(19) 0.081(3) 0.026(2) -0.001(2) -0.0058(16) 0.0169(19) C20 0.0266(16) 0.078(3) 0.035(2) -0.006(2) -0.0084(16) 0.0215(18) C21 0.0208(14) 0.0340(16) 0.035(2) -0.0044(14) -0.0009(13) 0.0066(12) C22 0.0231(15) 0.052(2) 0.049(2) -0.0043(19) 0.0041(16) 0.0075(15) _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 1.432(2) . ? S1 O2 1.436(2) . ? S1 N2 1.653(3) . ? S1 C1 1.735(3) . ? S2 O4 1.433(2) . ? S2 O3 1.439(2) . ? S2 N6 1.649(3) . ? S2 C12 1.732(3) . ? N1 C4 1.362(4) . ? N1 H1N1 0.85(4) . ? N1 H2N1 0.87(4) . ? N2 C7 1.390(4) . ? N2 H1N2 0.76(4) . ? N3 C7 1.329(4) . ? N3 C10 1.348(4) . ? N4 C7 1.334(4) . ? N4 C8 1.339(5) . ? N5 C15 1.362(4) . ? N5 H5A 0.8600 . ? N5 H5B 0.8600 . ? N6 C18 1.382(4) . ? N6 H1N6 0.97(5) . ? N7 C18 1.330(4) . ? N7 C21 1.341(4) . ? N8 C19 1.336(4) . ? N8 C18 1.339(4) . ? C1 C6 1.394(4) . ? C1 C2 1.397(4) . ? C2 C3 1.378(4) . ? C2 H2 0.9300 . ? C3 C4 1.407(4) . ? C3 H3 0.9300 . ? C4 C5 1.412(4) . ? C5 C6 1.383(4) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.380(5) . ? C8 H8 0.9300 . ? C9 C10 1.380(5) . ? C9 H9 0.9300 . ? C10 C11 1.487(5) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.393(4) . ? C12 C17 1.394(4) . ? C13 C14 1.378(4) . ? C13 H13 0.9300 . ? C14 C15 1.405(4) . ? C14 H14 0.9300 . ? C15 C16 1.408(4) . ? C16 C17 1.386(4) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C19 C20 1.372(5) . ? C19 H19 0.9300 . ? C20 C21 1.384(6) . ? C20 H20 0.9300 . ? C21 C22 1.498(5) . ? 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 119.07(14) . . ? O1 S1 N2 109.01(15) . . ? O2 S1 N2 102.39(14) . . ? O1 S1 C1 109.44(15) . . ? O2 S1 C1 109.66(13) . . ? N2 S1 C1 106.40(15) . . ? O4 S2 O3 118.72(14) . . ? O4 S2 N6 109.45(14) . . ? O3 S2 N6 102.24(14) . . ? O4 S2 C12 108.80(14) . . ? O3 S2 C12 109.65(13) . . ? N6 S2 C12 107.34(15) . . ? C4 N1 H1N1 119(3) . . ? C4 N1 H2N1 118(3) . . ? H1N1 N1 H2N1 120(4) . . ? C7 N2 S1 125.3(2) . . ? C7 N2 H1N2 114(3) . . ? S1 N2 H1N2 114(3) . . ? C7 N3 C10 116.4(3) . . ? C7 N4 C8 115.1(3) . . ? C15 N5 H5A 120.0 . . ? C15 N5 H5B 120.0 . . ? H5A N5 H5B 120.0 . . ? C18 N6 S2 125.6(2) . . ? C18 N6 H1N6 118(3) . . ? S2 N6 H1N6 112(3) . . ? C18 N7 C21 116.7(3) . . ? C19 N8 C18 114.8(3) . . ? C6 C1 C2 120.5(2) . . ? C6 C1 S1 118.9(2) . . ? C2 C1 S1 120.6(2) . . ? C3 C2 C1 119.7(2) . . ? C3 C2 H2 120.1 . . ? C1 C2 H2 120.1 . . ? C2 C3 C4 120.6(3) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? N1 C4 C3 120.6(3) . . ? N1 C4 C5 120.4(3) . . ? C3 C4 C5 119.0(2) . . ? C6 C5 C4 120.1(3) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C1 120.0(3) . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? N3 C7 N4 127.4(3) . . ? N3 C7 N2 118.1(3) . . ? N4 C7 N2 114.5(3) . . ? N4 C8 C9 122.5(4) . . ? N4 C8 H8 118.7 . . ? C9 C8 H8 118.7 . . ? C8 C9 C10 117.7(3) . . ? C8 C9 H9 121.2 . . ? C10 C9 H9 121.2 . . ? N3 C10 C9 120.9(3) . . ? N3 C10 C11 116.6(3) . . ? C9 C10 C11 122.5(3) . . ? 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 120.2(3) . . ? C13 C12 S2 119.2(2) . . ? C17 C12 S2 120.7(2) . . ? C14 C13 C12 120.3(3) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C13 C14 C15 120.5(3) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? N5 C15 C14 121.0(3) . . ? N5 C15 C16 120.1(3) . . ? C14 C15 C16 118.8(3) . . ? C17 C16 C15 120.5(3) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C12 119.8(3) . . ? C16 C17 H17 120.1 . . ? C12 C17 H17 120.1 . . ? N7 C18 N8 127.1(3) . . ? N7 C18 N6 118.7(3) . . ? N8 C18 N6 114.3(3) . . ? N8 C19 C20 122.9(4) . . ? N8 C19 H19 118.5 . . ? C20 C19 H19 118.5 . . ? C19 C20 C21 117.7(3) . . ? C19 C20 H20 121.1 . . ? C21 C20 H20 121.1 . . ? N7 C21 C20 120.7(3) . . ? N7 C21 C22 116.3(3) . . ? C20 C21 C22 123.0(3) . . ? 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 61.4(3) . . . . ? O2 S1 N2 C7 -171.6(3) . . . . ? C1 S1 N2 C7 -56.6(3) . . . . ? O4 S2 N6 C18 -58.5(3) . . . . ? O3 S2 N6 C18 174.8(3) . . . . ? C12 S2 N6 C18 59.4(3) . . . . ? O1 S1 C1 C6 162.3(3) . . . . ? O2 S1 C1 C6 30.0(3) . . . . ? N2 S1 C1 C6 -80.0(3) . . . . ? O1 S1 C1 C2 -18.2(3) . . . . ? O2 S1 C1 C2 -150.5(3) . . . . ? N2 S1 C1 C2 99.5(3) . . . . ? C6 C1 C2 C3 -0.3(5) . . . . ? S1 C1 C2 C3 -179.8(3) . . . . ? C1 C2 C3 C4 0.0(5) . . . . ? C2 C3 C4 N1 179.4(3) . . . . ? C2 C3 C4 C5 0.1(5) . . . . ? N1 C4 C5 C6 -179.1(3) . . . . ? C3 C4 C5 C6 0.2(5) . . . . ? C4 C5 C6 C1 -0.6(5) . . . . ? C2 C1 C6 C5 0.6(5) . . . . ? S1 C1 C6 C5 -179.9(3) . . . . ? C10 N3 C7 N4 0.8(5) . . . . ? C10 N3 C7 N2 -179.1(3) . . . . ? C8 N4 C7 N3 -2.0(5) . . . . ? C8 N4 C7 N2 177.9(3) . . . . ? S1 N2 C7 N3 -17.1(4) . . . . ? S1 N2 C7 N4 163.0(2) . . . . ? C7 N4 C8 C9 1.5(6) . . . . ? N4 C8 C9 C10 0.1(7) . . . . ? C7 N3 C10 C9 1.0(5) . . . . ? C7 N3 C10 C11 -179.4(3) . . . . ? C8 C9 C10 N3 -1.5(6) . . . . ? C8 C9 C10 C11 179.0(4) . . . . ? O4 S2 C12 C13 -157.3(3) . . . . ? O3 S2 C12 C13 -26.0(3) . . . . ? N6 S2 C12 C13 84.4(3) . . . . ? O4 S2 C12 C17 22.4(3) . . . . ? O3 S2 C12 C17 153.7(3) . . . . ? N6 S2 C12 C17 -96.0(3) . . . . ? C17 C12 C13 C14 0.8(5) . . . . ? S2 C12 C13 C14 -179.5(3) . . . . ? C12 C13 C14 C15 -0.6(6) . . . . ? C13 C14 C15 N5 179.3(4) . . . . ? C13 C14 C15 C16 0.6(5) . . . . ? N5 C15 C16 C17 -179.4(3) . . . . ? C14 C15 C16 C17 -0.7(5) . . . . ? C15 C16 C17 C12 0.9(5) . . . . ? C13 C12 C17 C16 -0.9(5) . . . . ? S2 C12 C17 C16 179.4(2) . . . . ? C21 N7 C18 N8 -1.4(5) . . . . ? C21 N7 C18 N6 178.7(3) . . . . ? C19 N8 C18 N7 2.4(5) . . . . ? C19 N8 C18 N6 -177.7(3) . . . . ? S2 N6 C18 N7 13.7(4) . . . . ? S2 N6 C18 N8 -166.3(3) . . . . ? C18 N8 C19 C20 -1.2(7) . . . . ? N8 C19 C20 C21 -0.7(7) . . . . ? C18 N7 C21 C20 -0.8(5) . . . . ? C18 N7 C21 C22 179.2(3) . . . . ? C19 C20 C21 N7 1.8(7) . . . . ? C19 C20 C21 C22 -178.2(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N5 H5A O4 0.86 2.29 3.067(4) 150.6 1_545 N1 H1N1 O4 0.85(4) 2.49(4) 3.220(4) 146(3) 4_654 N1 H2N1 O1 0.87(4) 2.23(4) 3.036(4) 154(4) 1_565 N2 H1N2 N8 0.76(4) 2.16(4) 2.921(4) 176(5) . N6 H1N6 N4 0.97(5) 1.93(5) 2.900(4) 179(4) . _refine_diff_density_max 0.331 _refine_diff_density_min -0.389 _refine_diff_density_rms 0.055 _shelx_res_file ; 150k_smz-f1_a.res created by SHELXL-2014/7 TITL 150k_smz-f1_a.res in Pna2(1) REM Old TITL 017_150K_SulfamerazineF1_ in Pna2(1) REM SHELXT solution in Pna2(1) REM R1 0.087, Rweak 0.014, Alpha 0.002, Orientation as input REM Flack x = 0.089 ( 0.042 ) from Parsons' quotients REM Formula found by SHELXT: C25 N5 O4 S2 CELL 0.68890 14.4588 8.1800 21.7664 90.000 90.000 90.000 ZERR 8.000 0.0001 0.0001 0.0002 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 88.00 96.00 32.00 16.00 8.00 L.S. 10 SIZE 0.50 0.40 0.20 BOND $H FMAP 2 PLAN 20 ACTA CONF EQIV $1 x, y-1, z HTAB N5 O4_$1 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 LIST 4 WGHT 0.054100 0.358700 FVAR 0.53768 0.35344 S1 5 0.643460 0.494300 0.343483 11.00000 0.01845 0.02030 = 0.01886 0.00165 -0.00081 -0.00112 S2 5 0.578186 0.498577 0.653393 11.00000 0.01844 0.01984 = 0.01815 0.00215 -0.00091 -0.00151 O1 4 0.686684 0.369423 0.307418 11.00000 0.03161 0.02049 = 0.02498 -0.00394 -0.00010 -0.00085 O2 4 0.545844 0.521722 0.336935 11.00000 0.01956 0.03109 = 0.02507 0.00546 -0.00314 -0.00233 O3 4 0.676010 0.471212 0.659802 11.00000 0.01779 0.03174 = 0.02341 0.00382 -0.00352 -0.00240 O4 4 0.535823 0.625380 0.689018 11.00000 0.02860 0.02007 = 0.02583 -0.00131 -0.00045 -0.00107 N1 3 0.840896 1.117799 0.312196 11.00000 0.02734 0.02128 = 0.03914 -0.00496 0.01105 -0.00324 N2 3 0.652939 0.446489 0.417003 11.00000 0.01714 0.02829 = 0.02062 0.00541 0.00052 0.00060 N3 3 0.812691 0.407686 0.416254 11.00000 0.01852 0.02499 = 0.02523 0.00153 0.00040 0.00100 N4 3 0.727489 0.432564 0.509743 11.00000 0.02551 0.05335 = 0.02239 0.00287 -0.00135 0.01096 N5 3 0.380014 -0.120626 0.694349 11.00000 0.03159 0.02067 = 0.05728 -0.00277 0.01125 -0.00498 AFIX 93 H5A 2 0.406986 -0.212226 0.686929 11.00000 -1.30000 H5B 2 0.323816 -0.119409 0.707282 11.00000 -1.30000 AFIX 0 N6 3 0.568443 0.542288 0.579702 11.00000 0.01853 0.03227 = 0.02016 0.00663 0.00078 0.00095 N7 3 0.409226 0.588723 0.580881 11.00000 0.02042 0.02672 = 0.02529 -0.00037 -0.00074 0.00272 N8 3 0.494572 0.565663 0.487263 11.00000 0.02351 0.05286 = 0.02211 0.00246 -0.00134 0.00855 C1 1 0.702473 0.677111 0.333669 11.00000 0.01826 0.01962 = 0.02024 0.00213 0.00155 -0.00010 C2 1 0.792348 0.678452 0.310119 11.00000 0.02084 0.02022 = 0.01810 0.00044 -0.00142 0.00236 AFIX 43 H2 2 0.821151 0.580883 0.299397 11.00000 -1.30000 AFIX 0 C3 1 0.838177 0.824946 0.302834 11.00000 0.01855 0.02314 = 0.01814 -0.00104 0.00424 0.00081 AFIX 43 H3 2 0.898016 0.825735 0.287167 11.00000 -1.30000 AFIX 0 C4 1 0.795256 0.973282 0.318883 11.00000 0.02218 0.02265 = 0.01779 -0.00242 -0.00085 -0.00151 C5 1 0.704425 0.970115 0.342662 11.00000 0.02238 0.02156 = 0.02369 -0.00239 0.00429 0.00112 AFIX 43 H5 2 0.675129 1.067274 0.353323 11.00000 -1.30000 AFIX 0 C6 1 0.658979 0.822722 0.350117 11.00000 0.01877 0.02304 = 0.02370 0.00039 0.00493 0.00219 AFIX 43 H6 2 0.599349 0.820747 0.366118 11.00000 -1.30000 AFIX 0 C7 1 0.735669 0.427932 0.448736 11.00000 0.01981 0.02246 = 0.02311 0.00192 -0.00180 0.00248 C8 1 0.806281 0.409333 0.540889 11.00000 0.03522 0.08303 = 0.02047 0.00100 -0.00622 0.01617 AFIX 43 H8 2 0.804343 0.408833 0.583595 11.00000 -1.30000 AFIX 0 C9 1 0.890220 0.386114 0.512032 11.00000 0.02308 0.07388 = 0.02891 -0.00414 -0.00856 0.01353 AFIX 43 H9 2 0.944141 0.369930 0.534517 11.00000 -1.30000 AFIX 0 C10 1 0.891372 0.387743 0.448633 11.00000 0.02216 0.03088 = 0.03426 -0.00265 -0.00115 0.00493 C11 1 0.977853 0.366775 0.412524 11.00000 0.02226 0.04799 = 0.04362 -0.00515 0.00131 0.00845 AFIX 137 H11A 2 0.978998 0.259412 0.394728 11.00000 -1.30000 H11B 2 1.030329 0.380124 0.439075 11.00000 -1.30000 H11C 2 0.980069 0.447249 0.380456 11.00000 -1.30000 AFIX 0 C12 1 0.519098 0.317462 0.666062 11.00000 0.01919 0.02019 = 0.01849 0.00070 -0.00018 -0.00005 C13 1 0.563871 0.169430 0.655213 11.00000 0.01927 0.02296 = 0.03164 -0.00005 0.00441 0.00184 AFIX 43 H13 2 0.624856 0.168957 0.641635 11.00000 -1.30000 AFIX 0 C14 1 0.518130 0.023668 0.664525 11.00000 0.02748 0.01835 = 0.03784 -0.00058 0.00502 0.00249 AFIX 43 H14 2 0.548273 -0.074635 0.656790 11.00000 -1.30000 AFIX 0 C15 1 0.426314 0.022556 0.685614 11.00000 0.02415 0.02057 = 0.02442 -0.00005 0.00062 -0.00163 C16 1 0.381714 0.172794 0.696465 11.00000 0.02118 0.02319 = 0.02032 -0.00209 0.00186 -0.00186 AFIX 43 H16 2 0.320705 0.173918 0.709990 11.00000 -1.30000 AFIX 0 C17 1 0.428054 0.319076 0.687141 11.00000 0.02072 0.02108 = 0.01912 -0.00158 0.00074 0.00165 AFIX 43 H17 2 0.398512 0.417924 0.694919 11.00000 -1.30000 AFIX 0 C18 1 0.486315 0.566894 0.548540 11.00000 0.02062 0.02445 = 0.01974 0.00277 -0.00126 0.00127 C19 1 0.416282 0.595274 0.456630 11.00000 0.03128 0.08052 = 0.02601 -0.00077 -0.00584 0.01687 AFIX 43 H19 2 0.418206 0.597977 0.413935 11.00000 -1.30000 AFIX 0 C20 1 0.333148 0.621880 0.485354 11.00000 0.02659 0.07775 = 0.03526 -0.00551 -0.00840 0.02150 AFIX 43 H20 2 0.279797 0.643424 0.462904 11.00000 -1.30000 AFIX 0 C21 1 0.331431 0.615548 0.548876 11.00000 0.02075 0.03396 = 0.03465 -0.00440 -0.00094 0.00656 C22 1 0.244781 0.637672 0.585696 11.00000 0.02309 0.05199 = 0.04864 -0.00432 0.00415 0.00754 AFIX 137 H22A 2 0.246303 0.741942 0.605911 11.00000 -1.30000 H22B 2 0.240403 0.552422 0.615868 11.00000 -1.30000 H22C 2 0.192115 0.632826 0.558900 11.00000 -1.30000 AFIX 0 H1N1 2 0.891269 1.118751 0.292386 11.00000 0.03255 H2N1 2 0.809983 1.208120 0.317493 11.00000 0.04238 H1N2 2 0.613127 0.476108 0.436822 11.00000 0.02735 H1N6 2 0.621536 0.504252 0.556446 11.00000 0.04901 HKLF 4 REM 150k_smz-f1_a.res in Pna2(1) REM R1 = 0.0433 for 6575 Fo > 4sig(Fo) and 0.0524 for all 7597 data REM 344 parameters refined using 1 restraints END WGHT 0.0502 0.5732 REM Highest difference peak 0.331, deepest hole -0.389, 1-sigma level 0.055 Q1 1 0.5436 0.2539 0.6623 11.00000 0.05 0.33 Q2 1 0.5752 0.5445 0.6123 11.00000 0.05 0.30 Q3 1 0.8080 0.7613 0.3044 11.00000 0.05 0.29 Q4 1 0.4703 0.0220 0.6837 11.00000 0.05 0.29 Q5 1 0.4775 0.3123 0.6795 11.00000 0.05 0.28 Q6 1 0.6364 0.4729 0.6570 11.00000 0.05 0.27 Q7 1 0.5869 0.4969 0.3406 11.00000 0.05 0.27 Q8 1 0.7436 0.6752 0.3224 11.00000 0.05 0.26 Q9 1 0.6837 0.7434 0.3487 11.00000 0.05 0.25 Q10 1 0.5430 0.0923 0.6584 11.00000 0.05 0.25 Q11 1 0.8215 0.8978 0.3205 11.00000 0.05 0.24 Q12 1 0.4129 0.2370 0.6967 11.00000 0.05 0.24 Q13 1 0.4073 0.0977 0.6924 11.00000 0.05 0.24 Q14 1 0.7566 0.9596 0.3433 11.00000 0.05 0.24 Q15 1 0.6967 0.4306 0.4263 11.00000 0.05 0.23 Q16 1 0.5261 0.5603 0.5749 11.00000 0.05 0.23 Q17 1 0.5493 0.3843 0.6571 11.00000 0.05 0.23 Q18 1 0.2899 0.5987 0.5656 11.00000 0.05 0.23 Q19 1 0.6722 0.6004 0.3375 11.00000 0.05 0.23 Q20 1 0.7454 0.4613 0.4821 11.00000 0.05 0.22 ; _shelx_res_checksum 46622 _shelx_hkl_file ; 0 0 -29 -1.41 5.36 0 0 -28 833.64 37.81 0 0 -27 -0.30 2.19 0 0 -26 1183.07 43.60 0 0 -25 -0.78 1.65 0 0 -24 10.90 4.56 0 0 -23 -1.06 1.73 0 0 -22 121.41 12.86 0 0 -21 0.74 2.80 0 0 -20 1241.84 38.70 0 0 -19 -0.28 2.47 0 0 -18 88.63 9.67 0 0 -17 1.06 2.15 0 0 -16 489.67 21.32 0 0 -15 2.36 2.50 0 0 -14 40.08 5.77 0 0 -13 0.42 0.82 0 0 -12 5002.94 59.71 0 0 -11 -0.15 0.81 0 0 -10 298.60 13.33 0 0 -9 0.97 1.11 0 0 -7 0.15 0.63 0 0 -5 0.43 0.64 0 0 -4 5027.32 34.84 0 0 -3 1.66 0.56 0 0 -2 273.83 5.73 0 0 4 5001.42 26.56 0 0 5 0.11 0.27 0 0 7 0.02 0.51 0 0 9 0.27 0.71 0 0 10 299.15 10.13 0 0 11 0.94 1.05 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-3 8 50.63 9.59 -19 3 8 48.60 10.45 -19 3 8 40.92 9.52 -19 -3 8 36.71 9.16 -19 -3 9 26.20 6.88 -19 3 9 23.32 8.57 -19 3 9 25.81 6.55 -19 -3 9 32.80 9.39 -19 4 -5 2.73 2.41 -19 4 -5 -0.36 4.11 -19 -4 -5 2.70 3.98 -19 4 -4 21.05 7.15 -19 4 -4 28.49 7.36 -19 -4 -4 17.90 5.90 -19 4 -3 10.69 4.37 -19 4 -3 13.98 4.88 -19 -4 -3 17.78 6.64 -19 4 -2 11.46 5.20 -19 4 -2 40.36 8.79 -19 -4 -2 37.46 11.34 -19 -4 -2 14.01 4.70 -19 4 -1 6.00 3.41 -19 4 -1 7.62 4.65 -19 -4 -1 6.37 4.84 -19 -4 -1 4.78 2.08 -19 -4 0 13.76 6.58 -19 4 0 22.12 7.38 -19 4 0 14.73 6.41 -19 -4 0 14.54 6.35 -19 -4 1 7.82 5.81 -19 4 1 11.22 6.48 -19 4 1 13.48 4.19 -19 -4 1 13.94 5.97 -19 -4 2 13.43 8.09 -19 4 2 28.44 7.83 -19 4 2 18.06 5.60 -19 -4 2 25.56 7.31 -19 -4 3 2.22 2.43 -19 -4 3 26.60 7.52 -19 4 3 16.11 6.51 -19 4 3 17.65 7.57 -19 -4 4 22.26 6.66 -19 -4 4 10.57 5.53 -19 4 4 38.76 9.64 -19 4 4 31.97 8.80 -19 -4 5 7.10 2.90 -19 -4 5 2.06 2.33 -19 4 5 10.15 6.22 -19 4 5 4.09 5.41 -20 0 -7 20.42 7.93 -20 0 -6 9.96 5.24 -20 0 -6 2.41 3.59 -20 0 -5 201.40 21.99 -20 0 -5 256.64 23.38 -20 0 -4 392.19 29.89 -20 0 -4 403.46 29.29 -20 0 -3 19.60 7.23 -20 0 -3 12.92 6.00 -20 0 -2 576.03 35.14 -20 0 -2 474.62 32.52 -20 0 -1 93.78 14.21 -20 0 -1 85.68 14.64 -20 0 0 12.79 6.00 -20 0 0 -2.38 2.84 -20 0 1 91.24 15.28 -20 0 1 99.44 13.97 -20 0 2 496.50 32.37 -20 0 2 520.97 33.34 -20 0 3 34.74 8.48 -20 0 3 26.38 8.05 -20 0 4 478.61 31.13 -20 0 4 411.41 29.07 -20 0 5 205.41 21.02 -20 0 5 243.76 22.29 -20 0 6 5.50 2.20 -20 0 6 2.68 6.16 -20 0 7 42.01 9.87 -20 0 7 26.95 7.03 -20 1 -7 0.17 3.08 -20 1 -7 3.63 2.59 -20 1 -6 -0.76 3.50 -20 1 -6 4.25 5.14 -20 -1 -6 3.84 3.18 -20 1 -5 11.43 5.78 -20 -1 -5 6.03 4.00 -20 1 -5 8.91 4.26 -20 -1 -5 12.30 5.34 -20 1 -4 -3.34 4.55 -20 -1 -4 -1.22 3.20 -20 1 -4 -1.41 3.80 -20 -1 -4 -0.58 2.70 -20 1 -3 44.53 9.99 -20 -1 -3 53.64 11.59 -20 1 -3 54.10 11.46 -20 -1 -3 41.53 10.00 -20 1 -2 12.64 6.86 -20 -1 -2 14.46 6.43 -20 1 -2 16.25 6.45 -20 -1 -2 14.54 7.26 -20 1 -1 5.84 5.89 -20 -1 -1 8.87 3.96 -20 1 -1 9.76 5.08 -20 -1 -1 12.99 8.06 -20 1 0 3.75 4.30 -20 -1 0 3.14 3.50 -20 1 0 0.75 3.04 -20 -1 0 -1.70 3.25 -20 1 1 9.55 4.66 -20 -1 1 21.87 7.50 -20 1 1 7.00 5.82 -20 -1 1 4.65 5.25 -20 1 2 15.88 7.83 -20 -1 2 15.53 5.62 -20 1 2 11.82 5.91 -20 -1 2 18.13 5.89 -20 1 3 45.62 10.29 -20 -1 3 51.42 10.12 -20 1 3 48.69 10.35 -20 -1 3 52.84 10.11 -20 1 4 -0.04 3.27 -20 -1 4 3.14 3.55 -20 1 4 -3.41 5.65 -20 -1 4 0.58 4.55 -20 1 5 5.01 3.01 -20 -1 5 12.70 6.15 -20 1 5 9.62 6.34 -20 -1 5 12.45 5.33 -20 1 6 3.91 3.02 -20 -1 6 3.21 4.82 -20 1 6 -3.70 4.56 -20 -1 6 0.48 3.56 -20 1 7 2.99 5.29 -20 -1 7 4.34 5.17 -20 1 7 2.12 2.31 -20 -1 7 4.42 5.38 -20 2 -5 13.58 6.14 -20 2 -5 11.97 5.19 -20 2 -4 54.18 11.04 -20 2 -4 31.35 8.32 -20 -2 -4 47.65 9.46 -20 2 -3 37.77 9.12 -20 -2 -3 23.45 7.13 -20 2 -3 27.90 8.08 -20 -2 -3 35.01 8.61 -20 2 -2 193.50 20.73 -20 -2 -2 167.10 18.91 -20 2 -2 210.58 21.35 -20 -2 -2 176.55 17.86 -20 2 -1 23.18 7.20 -20 -2 -1 27.87 7.57 -20 2 -1 23.56 7.42 -20 -2 -1 31.98 10.78 -20 -2 -1 14.08 6.25 -20 2 0 -0.86 2.64 -20 -2 0 -0.16 3.25 -20 2 0 5.72 3.73 -20 -2 0 -2.65 5.66 -20 -2 0 4.44 3.01 -20 2 1 17.22 5.65 -20 -2 1 11.21 5.17 -20 2 1 27.23 8.55 -20 -2 1 27.72 8.34 -20 -2 1 28.27 6.55 -20 2 2 221.95 21.62 -20 -2 2 198.35 20.25 -20 2 2 194.81 20.66 -20 -2 2 186.97 20.33 -20 -2 2 183.67 18.27 -20 2 3 29.27 9.03 -20 2 3 38.64 8.52 -20 -2 3 47.18 10.67 -20 -2 3 27.38 8.25 -20 -2 3 35.86 9.40 -20 2 4 51.43 10.98 -20 2 4 35.65 7.48 -20 -2 4 38.51 9.57 -20 -2 4 43.11 9.44 -20 -2 4 46.46 10.08 -20 2 5 16.64 6.48 -20 2 5 19.31 6.92 -20 -2 5 14.19 6.93 -20 -2 5 4.51 2.94 -20 -2 5 5.84 3.45 0 0 0 0.00 0.00 TITL 017_150K_SulfamerazineF1_ in Pna2(1) REM Pna2(1) (#33, found as Pbn2(1) in ba-c setting) CELL 0.68890 14.458818 8.180014 21.766425 90.0000 90.0000 90.0000 ZERR 8.00 0.000104 0.000069 0.000229 0.0000 0.0000 0.0000 LATT -1 SYMM -x,-y, z+1/2 SYMM x+1/2,-y+1/2, z SYMM -x+1/2, y+1/2, z+1/2 SFAC C H N O S UNIT 88.00 96.00 32.00 16.00 8.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 18257