data_180k_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 14.46660(10) _cell_length_b 8.18680(10) _cell_length_c 21.8103(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2583.11(4) _cell_formula_units_Z 8 _cell_measurement_temperature 180 _cell_measurement_reflns_used 11708 _cell_measurement_theta_min 1.8060 _cell_measurement_theta_max 29.4730 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.359 _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 0.97736 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 180 _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_reflns_number 23176 _diffrn_reflns_av_unetI/netI 0.0455 _diffrn_reflns_av_R_equivalents 0.0483 _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 27 _diffrn_reflns_theta_min 1.810 _diffrn_reflns_theta_max 29.472 _diffrn_reflns_theta_full 24.415 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_point_group_measured_fraction_full 0.988 _reflns_number_total 7624 _reflns_number_gt 6449 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.895 _reflns_Friedel_fraction_max 0.935 _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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _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 2555 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.07(5) _chemical_absolute_configuration ad _refine_ls_number_reflns 7624 _refine_ls_number_parameters 344 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0549 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.1145 _refine_ls_wR_factor_gt 0.1063 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.063 _refine_ls_shift/su_mean 0.002 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 0.64420(5) 0.49466(8) 0.34371(4) 0.02323(16) Uani 1 1 d . . . . . S2 S 0.57801(5) 0.49786(8) 0.65317(4) 0.02258(16) Uani 1 1 d . . . . . O1 O 0.68746(16) 0.3701(3) 0.30784(12) 0.0309(5) Uani 1 1 d . . . . . O2 O 0.54683(14) 0.5220(3) 0.33715(12) 0.0299(5) Uani 1 1 d . . . . . O3 O 0.67555(14) 0.4704(3) 0.65955(12) 0.0291(5) Uani 1 1 d . . . . . O4 O 0.53571(15) 0.6249(3) 0.68853(11) 0.0296(5) Uani 1 1 d . . . . . N1 N 0.8414(2) 1.1180(3) 0.31238(16) 0.0352(7) Uani 1 1 d . . . . . N2 N 0.65335(18) 0.4473(3) 0.41710(14) 0.0258(5) Uani 1 1 d . . . . . N3 N 0.81328(17) 0.4082(3) 0.41671(14) 0.0278(5) Uani 1 1 d . . . . . N4 N 0.7275(2) 0.4307(4) 0.50965(14) 0.0399(7) Uani 1 1 d . . . . . N5 N 0.3800(2) -0.1200(3) 0.69478(17) 0.0440(8) Uani 1 1 d . . . . . H5A H 0.3235 -0.1188 0.7070 0.057 Uiso 1 1 calc R U . . . H5B H 0.4074 -0.2116 0.6882 0.057 Uiso 1 1 calc R U . . . N6 N 0.56834(18) 0.5411(4) 0.57966(14) 0.0279(6) Uani 1 1 d . . . . . N7 N 0.40930(17) 0.5883(3) 0.58047(14) 0.0286(6) Uani 1 1 d . . . . . N8 N 0.49500(19) 0.5656(4) 0.48721(15) 0.0392(7) Uani 1 1 d . . . . . C1 C 0.70324(19) 0.6774(3) 0.33363(16) 0.0217(6) Uani 1 1 d . . . . . C2 C 0.79316(18) 0.6789(3) 0.31015(15) 0.0232(6) Uani 1 1 d . . . . . H2 H 0.8219 0.5815 0.2992 0.030 Uiso 1 1 calc R U . . . C3 C 0.8389(2) 0.8252(4) 0.30326(16) 0.0241(6) Uani 1 1 d . . . . . H3 H 0.8990 0.8259 0.2882 0.031 Uiso 1 1 calc R U . . . C4 C 0.7959(2) 0.9734(3) 0.31874(14) 0.0240(6) Uani 1 1 d . . . . . C5 C 0.7052(2) 0.9698(3) 0.34273(18) 0.0267(6) Uani 1 1 d . . . . . H5 H 0.6760 1.0667 0.3537 0.035 Uiso 1 1 calc R U . . . C6 C 0.6598(2) 0.8231(3) 0.34990(16) 0.0265(6) Uani 1 1 d . . . . . H6 H 0.6000 0.8212 0.3656 0.034 Uiso 1 1 calc R U . . . C7 C 0.7359(2) 0.4285(4) 0.44880(15) 0.0261(6) Uani 1 1 d . . . . . C8 C 0.8063(3) 0.4069(7) 0.5410(2) 0.0551(12) Uani 1 1 d . . . . . H8 H 0.8043 0.4055 0.5836 0.072 Uiso 1 1 calc R U . . . C9 C 0.8899(2) 0.3848(6) 0.5121(2) 0.0494(10) Uani 1 1 d . . . . . H9 H 0.9436 0.3680 0.5346 0.064 Uiso 1 1 calc R U . . . C10 C 0.8917(2) 0.3881(4) 0.44929(18) 0.0346(8) Uani 1 1 d . . . . . C11 C 0.9782(2) 0.3683(5) 0.4128(2) 0.0454(9) Uani 1 1 d . . . . . H11A H 0.9802 0.2604 0.3956 0.059 Uiso 1 1 calc R U . . . H11B H 1.0309 0.3842 0.4389 0.059 Uiso 1 1 calc R U . . . H11C H 0.9793 0.4475 0.3803 0.059 Uiso 1 1 calc R U . . . C12 C 0.51909(19) 0.3169(3) 0.66607(14) 0.0230(6) Uani 1 1 d . . . . . C13 C 0.5638(2) 0.1691(4) 0.65526(19) 0.0294(7) Uani 1 1 d . . . . . H13 H 0.6246 0.1685 0.6415 0.038 Uiso 1 1 calc R U . . . C14 C 0.5180(2) 0.0237(4) 0.66492(18) 0.0333(8) Uani 1 1 d . . . . . H14 H 0.5481 -0.0747 0.6576 0.043 Uiso 1 1 calc R U . . . C15 C 0.4261(2) 0.0231(4) 0.68581(16) 0.0289(7) Uani 1 1 d . . . . . C16 C 0.3819(2) 0.1728(3) 0.69645(15) 0.0254(6) Uani 1 1 d . . . . . H16 H 0.3210 0.1741 0.7100 0.033 Uiso 1 1 calc R U . . . C17 C 0.42788(19) 0.3179(4) 0.68696(16) 0.0236(6) Uani 1 1 d . . . . . H17 H 0.3982 0.4166 0.6945 0.031 Uiso 1 1 calc R U . . . C18 C 0.4859(2) 0.5665(4) 0.54836(15) 0.0262(6) Uani 1 1 d . . . . . C19 C 0.4171(3) 0.5960(7) 0.4567(2) 0.0541(12) Uani 1 1 d . . . . . H19 H 0.4193 0.5985 0.4141 0.070 Uiso 1 1 calc R U . . . C20 C 0.3338(3) 0.6237(6) 0.4849(2) 0.0554(12) Uani 1 1 d . . . . . H20 H 0.2809 0.6472 0.4624 0.072 Uiso 1 1 calc R U . . . C21 C 0.3317(2) 0.6155(4) 0.54841(18) 0.0344(7) Uani 1 1 d . . . . . C22 C 0.2451(2) 0.6370(6) 0.5848(2) 0.0494(10) Uani 1 1 d . . . . . H22A H 0.2455 0.7426 0.6040 0.064 Uiso 1 1 calc R U . . . H22B H 0.2417 0.5538 0.6158 0.064 Uiso 1 1 calc R U . . . H22C H 0.1926 0.6284 0.5582 0.064 Uiso 1 1 calc R U . . . H1N1 H 0.891(3) 1.123(5) 0.2921(19) 0.035(10) Uiso 1 1 d . . . . . H2N1 H 0.809(3) 1.203(6) 0.317(2) 0.055(13) Uiso 1 1 d . . . . . H1N2 H 0.612(3) 0.482(4) 0.440(2) 0.029(10) Uiso 1 1 d . . . . . H1N6 H 0.619(4) 0.507(6) 0.559(3) 0.069(17) 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 0.0215(3) 0.0251(3) 0.0231(4) 0.0022(3) -0.0013(3) -0.0016(2) S2 0.0208(3) 0.0241(3) 0.0228(4) 0.0024(3) -0.0009(3) -0.0013(2) O1 0.0358(11) 0.0257(10) 0.0312(13) -0.0035(9) -0.0002(10) -0.0015(9) O2 0.0220(10) 0.0372(11) 0.0303(13) 0.0053(10) -0.0048(10) -0.0027(8) O3 0.0212(10) 0.0378(11) 0.0284(13) 0.0048(10) -0.0038(10) -0.0033(8) O4 0.0337(11) 0.0250(10) 0.0302(13) -0.0020(9) -0.0008(10) -0.0009(8) N1 0.0317(14) 0.0257(13) 0.0483(19) -0.0070(12) 0.0139(14) -0.0041(10) N2 0.0193(11) 0.0343(13) 0.0237(15) 0.0055(11) -0.0006(11) 0.0001(9) N3 0.0214(11) 0.0310(12) 0.0311(15) 0.0033(11) 0.0016(11) 0.0032(9) N4 0.0296(14) 0.063(2) 0.0271(17) 0.0060(14) -0.0013(12) 0.0117(13) N5 0.0386(15) 0.0263(12) 0.067(2) -0.0041(14) 0.0136(16) -0.0063(11) N6 0.0207(11) 0.0390(14) 0.0238(15) 0.0068(12) 0.0017(11) 0.0017(10) N7 0.0224(12) 0.0314(13) 0.0321(16) 0.0004(11) 0.0016(11) 0.0022(9) N8 0.0272(13) 0.064(2) 0.0264(17) 0.0042(14) -0.0025(12) 0.0115(13) C1 0.0216(12) 0.0234(11) 0.0202(15) 0.0024(11) 0.0003(11) 0.0005(9) C2 0.0225(12) 0.0249(12) 0.0223(15) -0.0010(11) 0.0006(12) 0.0026(9) C3 0.0208(12) 0.0287(14) 0.0226(17) -0.0001(12) 0.0034(12) 0.0006(10) C4 0.0249(13) 0.0248(12) 0.0223(16) -0.0020(10) 0.0006(11) -0.0011(10) C5 0.0254(13) 0.0249(12) 0.0297(17) -0.0021(13) 0.0048(14) 0.0025(10) C6 0.0224(12) 0.0285(13) 0.0287(17) 0.0002(12) 0.0062(12) 0.0019(10) C7 0.0231(13) 0.0278(14) 0.0275(18) 0.0042(12) -0.0005(12) 0.0027(10) C8 0.039(2) 0.096(4) 0.030(2) 0.004(2) -0.0047(17) 0.021(2) C9 0.0262(16) 0.086(3) 0.036(2) -0.004(2) -0.0080(16) 0.0143(17) C10 0.0242(14) 0.0383(17) 0.041(2) -0.0003(15) -0.0011(14) 0.0057(12) C11 0.0238(15) 0.060(2) 0.052(2) -0.006(2) 0.0028(16) 0.0072(15) C12 0.0214(11) 0.0230(11) 0.0247(16) 0.0013(11) 0.0020(12) 0.0013(10) C13 0.0220(13) 0.0273(13) 0.039(2) 0.0005(14) 0.0063(15) 0.0022(10) C14 0.0292(15) 0.0227(13) 0.048(2) -0.0016(13) 0.0048(15) 0.0040(11) C15 0.0285(15) 0.0267(13) 0.0316(19) -0.0015(12) 0.0017(13) -0.0025(11) C16 0.0236(13) 0.0279(13) 0.0246(17) -0.0047(12) 0.0040(12) -0.0019(10) C17 0.0250(13) 0.0237(12) 0.0222(16) -0.0021(11) 0.0017(12) 0.0011(10) C18 0.0229(13) 0.0299(14) 0.0259(17) 0.0031(12) -0.0023(12) 0.0026(11) C19 0.037(2) 0.098(4) 0.028(2) 0.000(2) -0.0075(16) 0.021(2) C20 0.0300(17) 0.094(4) 0.043(3) -0.005(2) -0.0097(18) 0.0238(19) C21 0.0248(14) 0.0394(17) 0.039(2) -0.0041(15) -0.0023(14) 0.0073(12) C22 0.0257(16) 0.064(2) 0.058(3) -0.005(2) 0.0029(17) 0.0073(16) _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 1.430(2) . ? S1 O2 1.433(2) . ? S1 N2 1.652(3) . ? S1 C1 1.736(3) . ? S2 O4 1.432(2) . ? S2 O3 1.436(2) . ? S2 N6 1.648(3) . ? S2 C12 1.732(3) . ? N1 C4 1.361(4) . ? N1 H1N1 0.84(4) . ? N1 H2N1 0.85(5) . ? N2 C7 1.388(4) . ? N2 H1N2 0.82(4) . ? N3 C7 1.331(4) . ? N3 C10 1.348(4) . ? N4 C7 1.333(5) . ? N4 C8 1.343(5) . ? N5 C15 1.363(4) . ? N5 H5A 0.8600 . ? N5 H5B 0.8600 . ? N6 C18 1.390(4) . ? N6 H1N6 0.90(6) . ? N7 C18 1.323(4) . ? N7 C21 1.342(4) . ? N8 C19 1.332(5) . ? N8 C18 1.340(5) . ? C1 C6 1.394(4) . ? C1 C2 1.398(4) . ? C2 C3 1.377(4) . ? C2 H2 0.9300 . ? C3 C4 1.405(4) . ? C3 H3 0.9300 . ? C4 C5 1.414(4) . ? C5 C6 1.378(4) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.374(5) . ? C8 H8 0.9300 . ? C9 C10 1.371(6) . ? C9 H9 0.9300 . ? C10 C11 1.493(5) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.392(4) . ? C12 C17 1.396(4) . ? C13 C14 1.379(4) . ? C13 H13 0.9300 . ? C14 C15 1.405(4) . ? C14 H14 0.9300 . ? C15 C16 1.402(4) . ? C16 C17 1.377(4) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C19 C20 1.372(6) . ? C19 H19 0.9300 . ? C20 C21 1.386(6) . ? C20 H20 0.9300 . ? C21 C22 1.493(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 119.14(14) . . ? O1 S1 N2 109.12(15) . . ? O2 S1 N2 102.24(14) . . ? O1 S1 C1 109.27(15) . . ? O2 S1 C1 109.65(13) . . ? N2 S1 C1 106.58(15) . . ? O4 S2 O3 118.78(15) . . ? O4 S2 N6 109.38(15) . . ? O3 S2 N6 102.21(14) . . ? O4 S2 C12 108.87(14) . . ? O3 S2 C12 109.50(13) . . ? N6 S2 C12 107.45(15) . . ? C4 N1 H1N1 121(3) . . ? C4 N1 H2N1 116(3) . . ? H1N1 N1 H2N1 119(4) . . ? C7 N2 S1 125.3(2) . . ? C7 N2 H1N2 111(3) . . ? S1 N2 H1N2 116(3) . . ? C7 N3 C10 116.5(3) . . ? C7 N4 C8 115.3(3) . . ? C15 N5 H5A 120.0 . . ? C15 N5 H5B 120.0 . . ? H5A N5 H5B 120.0 . . ? C18 N6 S2 125.7(2) . . ? C18 N6 H1N6 120(4) . . ? S2 N6 H1N6 110(4) . . ? C18 N7 C21 116.6(3) . . ? C19 N8 C18 114.4(3) . . ? C6 C1 C2 120.3(3) . . ? C6 C1 S1 118.9(2) . . ? C2 C1 S1 120.8(2) . . ? C3 C2 C1 119.7(3) . . ? C3 C2 H2 120.2 . . ? C1 C2 H2 120.2 . . ? C2 C3 C4 120.8(3) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? N1 C4 C3 120.9(3) . . ? N1 C4 C5 120.3(3) . . ? C3 C4 C5 118.8(2) . . ? C6 C5 C4 120.2(3) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C5 C6 C1 120.1(3) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? N3 C7 N4 127.0(3) . . ? N3 C7 N2 118.4(3) . . ? N4 C7 N2 114.6(3) . . ? N4 C8 C9 122.2(4) . . ? N4 C8 H8 118.9 . . ? C9 C8 H8 118.9 . . ? C10 C9 C8 118.1(3) . . ? C10 C9 H9 120.9 . . ? C8 C9 H9 120.9 . . ? N3 C10 C9 120.9(3) . . ? N3 C10 C11 115.9(3) . . ? C9 C10 C11 123.2(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 120.0(3) . . ? C13 C12 S2 119.2(2) . . ? C17 C12 S2 120.9(2) . . ? C14 C13 C12 120.1(3) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C15 120.5(3) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? N5 C15 C16 120.3(3) . . ? N5 C15 C14 120.8(3) . . ? C16 C15 C14 118.9(3) . . ? C17 C16 C15 120.6(3) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C12 120.0(3) . . ? C16 C17 H17 120.0 . . ? C12 C17 H17 120.0 . . ? N7 C18 N8 127.6(3) . . ? N7 C18 N6 118.6(3) . . ? N8 C18 N6 113.8(3) . . ? N8 C19 C20 123.4(4) . . ? N8 C19 H19 118.3 . . ? C20 C19 H19 118.3 . . ? C19 C20 C21 117.4(4) . . ? C19 C20 H20 121.3 . . ? C21 C20 H20 121.3 . . ? N7 C21 C20 120.7(3) . . ? N7 C21 C22 116.4(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 61.2(3) . . . . ? O2 S1 N2 C7 -171.8(3) . . . . ? C1 S1 N2 C7 -56.7(3) . . . . ? O4 S2 N6 C18 -58.1(3) . . . . ? O3 S2 N6 C18 175.1(3) . . . . ? C12 S2 N6 C18 59.9(3) . . . . ? O1 S1 C1 C6 162.3(3) . . . . ? O2 S1 C1 C6 30.1(3) . . . . ? N2 S1 C1 C6 -79.9(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 0.2(5) . . . . ? S1 C1 C2 C3 -179.2(3) . . . . ? C1 C2 C3 C4 -0.9(5) . . . . ? C2 C3 C4 N1 179.5(3) . . . . ? C2 C3 C4 C5 1.2(5) . . . . ? N1 C4 C5 C6 -179.1(3) . . . . ? C3 C4 C5 C6 -0.8(5) . . . . ? C4 C5 C6 C1 0.1(5) . . . . ? C2 C1 C6 C5 0.2(5) . . . . ? S1 C1 C6 C5 179.6(3) . . . . ? C10 N3 C7 N4 -0.2(5) . . . . ? C10 N3 C7 N2 -179.1(3) . . . . ? C8 N4 C7 N3 -1.2(6) . . . . ? C8 N4 C7 N2 177.8(4) . . . . ? S1 N2 C7 N3 -16.9(4) . . . . ? S1 N2 C7 N4 164.1(3) . . . . ? C7 N4 C8 C9 1.1(7) . . . . ? N4 C8 C9 C10 0.3(8) . . . . ? C7 N3 C10 C9 1.6(5) . . . . ? C7 N3 C10 C11 -179.0(3) . . . . ? C8 C9 C10 N3 -1.7(7) . . . . ? C8 C9 C10 C11 179.0(4) . . . . ? O4 S2 C12 C13 -157.5(3) . . . . ? O3 S2 C12 C13 -26.1(3) . . . . ? N6 S2 C12 C13 84.2(3) . . . . ? O4 S2 C12 C17 22.6(3) . . . . ? O3 S2 C12 C17 154.0(3) . . . . ? N6 S2 C12 C17 -95.8(3) . . . . ? C17 C12 C13 C14 0.3(5) . . . . ? S2 C12 C13 C14 -179.7(3) . . . . ? C12 C13 C14 C15 -0.1(6) . . . . ? C13 C14 C15 N5 179.2(4) . . . . ? C13 C14 C15 C16 0.2(5) . . . . ? N5 C15 C16 C17 -179.4(3) . . . . ? C14 C15 C16 C17 -0.4(5) . . . . ? C15 C16 C17 C12 0.6(5) . . . . ? C13 C12 C17 C16 -0.5(5) . . . . ? S2 C12 C17 C16 179.4(3) . . . . ? C21 N7 C18 N8 -1.3(5) . . . . ? C21 N7 C18 N6 178.8(3) . . . . ? C19 N8 C18 N7 2.5(6) . . . . ? C19 N8 C18 N6 -177.6(4) . . . . ? S2 N6 C18 N7 13.3(4) . . . . ? S2 N6 C18 N8 -166.7(3) . . . . ? C18 N8 C19 C20 -0.9(7) . . . . ? N8 C19 C20 C21 -1.5(8) . . . . ? C18 N7 C21 C20 -1.5(5) . . . . ? C18 N7 C21 C22 178.9(3) . . . . ? C19 C20 C21 N7 2.8(7) . . . . ? C19 C20 C21 C22 -177.7(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 H5B O4 0.86 2.29 3.075(4) 152.0 1_545 N1 H1N1 O4 0.84(4) 2.49(4) 3.234(4) 147(3) 4_654 N1 H2N1 O1 0.85(5) 2.23(4) 3.038(4) 158(4) 1_565 N2 H1N2 N8 0.82(4) 2.10(4) 2.920(4) 172(4) . N6 H1N6 N4 0.90(6) 2.01(6) 2.907(4) 177(5) . _refine_diff_density_max 0.287 _refine_diff_density_min -0.335 _refine_diff_density_rms 0.051 _shelx_res_file ; 180k_smz-f1_a.res created by SHELXL-2014/7 TITL 180k_smz-f1_a.res in Pna2(1) REM Old TITL 014_180K_SulfamerazineF1_ in Pna2(1) REM SHELXT solution in Pna2(1) REM R1 0.089, Rweak 0.019, Alpha 0.002, Orientation as input REM Flack x = 0.066 ( 0.044 ) from Parsons' quotients REM Formula found by SHELXT: C25 N5 O4 S2 CELL 0.68890 14.4666 8.1868 21.8103 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 0.53683 0.35344 S1 5 0.644199 0.494661 0.343709 11.00000 0.02152 0.02510 = 0.02307 0.00215 -0.00134 -0.00155 S2 5 0.578007 0.497859 0.653169 11.00000 0.02082 0.02409 = 0.02283 0.00236 -0.00093 -0.00131 O1 4 0.687460 0.370091 0.307844 11.00000 0.03583 0.02565 = 0.03122 -0.00346 -0.00018 -0.00154 O2 4 0.546829 0.521985 0.337146 11.00000 0.02203 0.03720 = 0.03035 0.00531 -0.00475 -0.00270 O3 4 0.675553 0.470388 0.659552 11.00000 0.02119 0.03778 = 0.02842 0.00476 -0.00377 -0.00330 O4 4 0.535711 0.624903 0.688534 11.00000 0.03369 0.02498 = 0.03020 -0.00202 -0.00076 -0.00091 N1 3 0.841386 1.117992 0.312380 11.00000 0.03167 0.02568 = 0.04829 -0.00696 0.01390 -0.00409 N2 3 0.653346 0.447290 0.417095 11.00000 0.01933 0.03429 = 0.02373 0.00554 -0.00065 0.00006 N3 3 0.813284 0.408219 0.416714 11.00000 0.02144 0.03095 = 0.03114 0.00329 0.00163 0.00324 N4 3 0.727517 0.430677 0.509645 11.00000 0.02958 0.06319 = 0.02705 0.00600 -0.00127 0.01171 N5 3 0.380015 -0.120007 0.694779 11.00000 0.03863 0.02631 = 0.06701 -0.00414 0.01365 -0.00630 AFIX 93 H5A 2 0.323508 -0.118780 0.707018 11.00000 -1.30000 H5B 2 0.407410 -0.211573 0.688201 11.00000 -1.30000 AFIX 0 N6 3 0.568339 0.541076 0.579663 11.00000 0.02073 0.03904 = 0.02380 0.00681 0.00170 0.00168 N7 3 0.409300 0.588283 0.580474 11.00000 0.02241 0.03138 = 0.03211 0.00036 0.00160 0.00222 N8 3 0.494997 0.565618 0.487210 11.00000 0.02718 0.06407 = 0.02637 0.00422 -0.00249 0.01149 C1 1 0.703239 0.677370 0.333634 11.00000 0.02161 0.02339 = 0.02022 0.00238 0.00032 0.00053 C2 1 0.793159 0.678880 0.310150 11.00000 0.02249 0.02491 = 0.02226 -0.00101 0.00064 0.00258 AFIX 43 H2 2 0.821924 0.581537 0.299239 11.00000 -1.30000 AFIX 0 C3 1 0.838902 0.825171 0.303260 11.00000 0.02084 0.02871 = 0.02262 -0.00015 0.00344 0.00059 AFIX 43 H3 2 0.899021 0.825875 0.288160 11.00000 -1.30000 AFIX 0 C4 1 0.795930 0.973411 0.318745 11.00000 0.02487 0.02478 = 0.02231 -0.00196 0.00063 -0.00112 C5 1 0.705181 0.969783 0.342732 11.00000 0.02539 0.02495 = 0.02969 -0.00207 0.00477 0.00251 AFIX 43 H5 2 0.676035 1.066720 0.353708 11.00000 -1.30000 AFIX 0 C6 1 0.659770 0.823086 0.349903 11.00000 0.02237 0.02850 = 0.02869 0.00016 0.00617 0.00185 AFIX 43 H6 2 0.600020 0.821249 0.365622 11.00000 -1.30000 AFIX 0 C7 1 0.735865 0.428500 0.448800 11.00000 0.02314 0.02780 = 0.02746 0.00421 -0.00047 0.00270 C8 1 0.806330 0.406943 0.540951 11.00000 0.03882 0.09624 = 0.03016 0.00410 -0.00468 0.02077 AFIX 43 H8 2 0.804305 0.405456 0.583567 11.00000 -1.30000 AFIX 0 C9 1 0.889853 0.384784 0.512126 11.00000 0.02618 0.08593 = 0.03610 -0.00437 -0.00802 0.01430 AFIX 43 H9 2 0.943642 0.368015 0.534613 11.00000 -1.30000 AFIX 0 C10 1 0.891681 0.388085 0.449292 11.00000 0.02416 0.03833 = 0.04122 -0.00034 -0.00105 0.00567 C11 1 0.978243 0.368286 0.412755 11.00000 0.02382 0.05994 = 0.05231 -0.00621 0.00276 0.00717 AFIX 137 H11A 2 0.980229 0.260386 0.395572 11.00000 -1.30000 H11B 2 1.030865 0.384244 0.438894 11.00000 -1.30000 H11C 2 0.979291 0.447499 0.380308 11.00000 -1.30000 AFIX 0 C12 1 0.519093 0.316885 0.666071 11.00000 0.02139 0.02297 = 0.02469 0.00127 0.00195 0.00127 C13 1 0.563790 0.169112 0.655263 11.00000 0.02200 0.02726 = 0.03908 0.00049 0.00628 0.00224 AFIX 43 H13 2 0.624636 0.168471 0.641503 11.00000 -1.30000 AFIX 0 C14 1 0.517996 0.023692 0.664924 11.00000 0.02925 0.02268 = 0.04809 -0.00157 0.00481 0.00400 AFIX 43 H14 2 0.548128 -0.074719 0.657563 11.00000 -1.30000 AFIX 0 C15 1 0.426138 0.023122 0.685811 11.00000 0.02853 0.02669 = 0.03158 -0.00146 0.00169 -0.00246 C16 1 0.381901 0.172807 0.696446 11.00000 0.02363 0.02790 = 0.02463 -0.00468 0.00397 -0.00191 AFIX 43 H16 2 0.320968 0.174133 0.710028 11.00000 -1.30000 AFIX 0 C17 1 0.427883 0.317910 0.686959 11.00000 0.02495 0.02369 = 0.02221 -0.00215 0.00169 0.00105 AFIX 43 H17 2 0.398157 0.416626 0.694471 11.00000 -1.30000 AFIX 0 C18 1 0.485908 0.566549 0.548363 11.00000 0.02292 0.02987 = 0.02593 0.00306 -0.00234 0.00257 C19 1 0.417077 0.595996 0.456707 11.00000 0.03664 0.09784 = 0.02770 -0.00038 -0.00748 0.02051 AFIX 43 H19 2 0.419252 0.598519 0.414102 11.00000 -1.30000 AFIX 0 C20 1 0.333789 0.623747 0.484940 11.00000 0.02998 0.09359 = 0.04258 -0.00526 -0.00968 0.02383 AFIX 43 H20 2 0.280860 0.647155 0.462391 11.00000 -1.30000 AFIX 0 C21 1 0.331663 0.615511 0.548407 11.00000 0.02484 0.03935 = 0.03889 -0.00405 -0.00227 0.00735 C22 1 0.245138 0.636993 0.584836 11.00000 0.02569 0.06438 = 0.05804 -0.00458 0.00290 0.00730 AFIX 137 H22A 2 0.245478 0.742568 0.603990 11.00000 -1.30000 H22B 2 0.241739 0.553784 0.615768 11.00000 -1.30000 H22C 2 0.192560 0.628439 0.558174 11.00000 -1.30000 AFIX 0 H1N1 2 0.891023 1.123298 0.292087 11.00000 0.03509 H2N1 2 0.809007 1.203374 0.316835 11.00000 0.05544 H1N2 2 0.612202 0.482206 0.439531 11.00000 0.02902 H1N6 2 0.618504 0.506693 0.559159 11.00000 0.06873 HKLF 4 REM 180k_smz-f1_a.res in Pna2(1) REM R1 = 0.0444 for 6449 Fo > 4sig(Fo) and 0.0549 for all 7624 data REM 344 parameters refined using 1 restraints END WGHT 0.0551 0.2917 REM Highest difference peak 0.287, deepest hole -0.335, 1-sigma level 0.051 Q1 1 0.5446 0.3996 0.6529 11.00000 0.05 0.29 Q2 1 0.8120 0.7619 0.3025 11.00000 0.05 0.28 Q3 1 0.8051 0.8985 0.2941 11.00000 0.05 0.25 Q4 1 0.5432 0.2524 0.6525 11.00000 0.05 0.25 Q5 1 0.4744 0.3090 0.6732 11.00000 0.05 0.25 Q6 1 0.6822 0.5908 0.3400 11.00000 0.05 0.25 Q7 1 0.4742 0.0279 0.6864 11.00000 0.05 0.24 Q8 1 0.4111 -0.0274 0.6891 11.00000 0.05 0.23 Q9 1 0.7503 0.6748 0.3337 11.00000 0.05 0.23 Q10 1 0.5735 0.5264 0.6105 11.00000 0.05 0.23 Q11 1 0.4838 0.5326 0.5205 11.00000 0.05 0.22 Q12 1 0.6810 0.7442 0.3472 11.00000 0.05 0.22 Q13 1 0.4064 0.2398 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10 12.44 6.65 -19 2 11 5.46 3.80 -19 2 11 12.82 5.72 -19 -2 11 6.82 5.01 -19 3 -9 30.22 9.08 -19 3 -9 26.94 7.29 -19 -3 -9 29.49 6.93 -19 3 -8 38.87 9.24 -19 3 -8 31.69 7.76 -19 -3 -8 28.86 8.39 -19 3 -7 14.06 6.17 -19 3 -7 14.05 5.87 -19 -3 -7 8.02 3.97 -19 3 -6 18.82 7.24 -19 3 -6 11.63 5.88 -19 -3 -6 9.14 4.63 -19 3 -5 4.61 3.15 -19 3 -5 21.40 5.32 -19 3 -4 10.75 3.74 -19 3 -4 12.44 7.45 -19 -3 -4 11.05 5.08 -19 3 -3 11.93 4.99 -19 3 -3 18.25 5.87 -19 -3 -3 14.50 6.37 -19 -3 -3 13.07 4.89 -19 3 -2 24.63 6.67 -19 3 -2 21.48 5.81 -19 -3 -2 23.46 5.70 -19 -3 -2 33.44 8.34 -19 3 -1 20.87 7.75 -19 3 -1 12.36 5.89 -19 -3 -1 19.18 6.93 -19 -3 -1 19.97 5.86 -19 3 0 4.59 2.52 -19 3 0 5.15 5.38 -19 -3 0 9.45 5.32 -19 -3 0 5.94 3.81 -19 3 1 28.21 7.50 -19 3 1 11.88 6.32 -19 -3 1 13.96 6.17 -19 -3 1 20.29 7.10 -19 3 2 21.69 6.08 -19 3 2 13.62 5.11 -19 -3 2 20.43 7.05 -19 -3 2 33.42 8.35 -19 3 3 10.93 4.80 -19 3 3 15.43 3.80 -19 -3 3 24.05 10.69 -19 -3 3 20.60 5.94 -19 -3 3 11.60 5.59 -19 3 4 18.35 6.00 -19 3 4 10.32 5.02 -19 -3 4 14.18 5.85 -19 -3 4 4.02 2.84 -19 -3 4 16.24 6.52 -19 -3 5 24.42 7.30 -19 3 5 27.92 7.87 -19 3 5 32.63 8.47 -19 -3 5 13.66 5.18 -19 -3 5 26.96 6.39 -19 -3 6 16.08 6.06 -19 3 6 9.83 4.97 -19 3 6 1.39 3.62 -19 -3 6 8.78 2.53 -19 -3 6 22.53 8.48 -19 -3 7 11.95 6.12 -19 3 7 6.39 3.14 -19 3 7 12.36 5.16 -19 -3 7 7.69 2.75 -19 -3 7 9.03 5.19 -19 -3 8 53.53 9.76 -19 3 8 39.74 9.07 -19 3 8 62.89 11.52 -19 -3 8 52.71 10.30 -19 -3 9 18.37 6.74 -19 3 9 27.20 6.98 -19 3 9 13.35 5.60 -19 -3 9 29.70 8.22 -19 4 -6 8.21 5.05 -19 4 -6 6.08 4.26 -19 -4 -6 3.99 3.53 -19 4 -5 3.90 4.09 -19 4 -5 0.55 2.63 -19 -4 -5 4.42 3.75 -19 4 -4 13.71 5.72 -19 4 -4 9.32 4.96 -19 -4 -4 18.79 5.62 -19 4 -3 12.97 6.54 -19 4 -3 9.43 5.80 -19 -4 -3 6.72 4.69 -19 4 -2 12.24 3.42 -19 4 -2 7.32 4.30 -19 -4 -2 8.38 5.03 -19 4 -1 4.85 4.02 -19 4 -1 5.58 2.34 -19 -4 -1 10.37 2.76 -19 4 0 19.69 6.68 -19 4 0 8.40 3.52 -19 -4 0 26.72 8.24 -19 -4 0 5.25 3.88 -19 -4 1 1.12 3.33 -19 4 1 9.89 5.71 -19 4 1 5.62 5.03 -19 -4 1 10.49 6.19 -19 -4 2 25.36 8.75 -19 4 2 16.32 4.22 -19 4 2 3.89 2.57 -19 -4 2 18.81 5.95 -19 -4 3 9.88 4.99 -19 4 3 11.43 5.56 -19 4 3 2.57 4.43 -19 -4 3 9.80 4.35 -19 -4 4 13.69 5.53 -19 4 4 21.94 6.75 -19 4 4 7.33 4.01 -19 -4 4 12.25 6.08 -19 -4 5 -2.82 2.78 -19 4 5 0.10 3.08 -19 4 5 1.75 4.26 -19 -4 5 4.64 3.07 -19 -4 6 2.06 4.30 -19 4 6 2.76 2.47 -19 4 6 8.09 5.48 -19 -4 6 0.24 3.66 -20 0 -7 13.51 6.01 -20 0 -6 -2.08 3.14 -20 0 -6 6.78 4.79 -20 0 -5 158.51 18.38 -20 0 -5 164.40 18.00 -20 0 -4 328.97 25.76 -20 0 -4 330.30 26.25 -20 0 -3 6.26 4.03 -20 0 -3 2.89 2.42 -20 0 -2 401.72 27.68 -20 0 -2 418.40 29.20 -20 0 -1 56.79 10.43 -20 0 -1 68.76 10.99 -20 0 0 -0.87 3.20 -20 0 0 0.88 3.28 -20 0 1 68.22 11.60 -20 0 1 48.46 10.09 -20 0 2 435.64 28.46 -20 0 2 387.50 28.35 -20 0 3 10.75 5.31 -20 0 3 3.01 2.99 -20 0 4 358.92 25.81 -20 0 4 347.07 26.20 -20 0 5 138.23 16.47 -20 0 5 163.92 18.46 -20 0 6 7.25 4.92 -20 0 6 0.04 3.58 -20 0 7 12.39 6.23 -20 0 7 24.52 7.47 -20 1 -7 2.17 2.75 -20 1 -7 5.29 4.23 -20 -1 -7 -4.18 3.19 -20 1 -6 1.12 2.76 -20 1 -6 -1.31 3.29 -20 -1 -6 7.52 6.14 -20 1 -5 9.93 5.38 -20 -1 -5 12.25 3.99 -20 1 -5 9.24 4.99 -20 -1 -5 6.04 6.12 -20 1 -4 -2.52 4.86 -20 -1 -4 4.62 4.20 -20 1 -4 -0.77 3.68 -20 -1 -4 -0.15 5.34 -20 1 -3 43.45 9.86 -20 -1 -3 39.47 10.06 -20 1 -3 48.86 10.09 -20 -1 -3 36.77 8.69 -20 1 -2 4.76 5.18 -20 -1 -2 8.83 2.54 -20 1 -2 2.71 3.48 -20 -1 -2 9.46 4.91 -20 1 -1 6.54 5.52 -20 -1 -1 4.44 3.75 -20 1 -1 6.50 3.13 -20 -1 -1 2.60 4.63 -20 1 0 3.62 2.10 -20 -1 0 -2.92 2.25 -20 1 0 3.95 5.79 -20 -1 0 5.38 5.55 -20 1 1 16.62 6.46 -20 -1 1 8.93 6.10 -20 1 1 14.48 7.72 -20 -1 1 7.99 4.03 -20 1 2 19.72 7.31 -20 -1 2 12.14 5.71 -20 1 2 18.49 6.05 -20 -1 2 9.71 4.41 -20 1 3 28.61 6.39 -20 -1 3 40.34 8.72 -20 1 3 41.20 9.69 -20 -1 3 33.34 7.65 -20 1 4 4.31 2.83 -20 -1 4 0.90 2.32 -20 1 4 -1.97 4.14 -20 -1 4 2.19 2.45 -20 1 5 4.41 3.76 -20 -1 5 12.33 5.50 -20 1 5 10.13 5.63 -20 -1 5 1.73 5.39 -20 1 6 2.56 3.05 -20 -1 6 -0.47 2.85 -20 1 6 -0.31 2.14 -20 -1 6 5.62 4.55 -20 1 7 6.83 2.88 -20 -1 7 1.61 2.35 -20 1 7 10.31 4.76 -20 -1 7 11.02 7.04 -20 2 -5 7.02 4.93 -20 2 -5 6.97 4.45 -20 2 -4 37.11 8.78 -20 -2 -4 39.79 10.06 -20 2 -4 40.88 9.48 -20 -2 -4 40.04 9.50 -20 2 -3 18.67 5.12 -20 -2 -3 25.97 7.85 -20 2 -3 11.25 4.03 -20 -2 -3 14.89 5.57 -20 2 -2 142.62 16.77 -20 -2 -2 170.00 18.12 -20 2 -2 180.75 19.83 -20 -2 -2 143.88 16.26 -20 2 -1 20.22 5.84 -20 -2 -1 22.56 6.57 -20 2 -1 15.66 6.30 -20 -2 -1 12.31 10.45 -20 -2 -1 11.24 5.01 -20 2 0 0.05 3.69 -20 -2 0 -2.23 2.75 -20 2 0 2.14 3.09 -20 -2 0 2.17 3.84 -20 -2 0 0.15 2.92 -20 2 1 15.45 4.73 -20 -2 1 9.49 5.03 -20 2 1 11.39 6.11 -20 -2 1 16.01 5.91 -20 -2 1 12.43 3.07 -20 2 2 187.89 19.27 -20 -2 2 178.87 18.35 -20 2 2 168.43 18.33 -20 -2 2 130.46 17.24 -20 -2 2 156.69 17.18 -20 2 3 8.84 3.61 -20 2 3 8.29 5.20 -20 -2 3 29.07 6.79 -20 -2 3 21.96 7.96 -20 -2 3 27.54 6.68 -20 2 4 36.03 8.27 -20 2 4 28.09 7.30 -20 -2 4 37.57 10.09 -20 -2 4 36.99 9.58 -20 -2 4 48.29 10.07 -20 2 5 8.48 3.77 -20 2 5 3.87 2.28 -20 -2 5 14.82 7.69 -20 -2 5 6.49 3.75 -20 -2 5 7.04 4.83 0 0 0 0.00 0.00 TITL 014_180K_SulfamerazineF1_ in Pna2(1) REM Pna2(1) (#33, found as Pbn2(1) in ba-c setting) CELL 0.68890 14.466565 8.186791 21.810332 90.0000 90.0000 90.0000 ZERR 8.00 0.000113 0.000074 0.000249 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 44982