data_280k_smz-f2_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 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _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+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 9.1405(3) _cell_length_b 11.6923(2) _cell_length_c 22.8838(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2445.67(10) _cell_formula_units_Z 8 _cell_measurement_temperature 280 _cell_measurement_reflns_used 7282 _cell_measurement_theta_min 1.7240 _cell_measurement_theta_max 28.8090 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.436 _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 0.265 _shelx_estimated_absorpt_T_min 0.879 _shelx_estimated_absorpt_T_max 0.949 exptl_absorpt_correction_T_min 0.88937 _exptl_absorpt_correction_T_max 1.00000 _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 280 _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 21670 _diffrn_reflns_av_unetI/netI 0.0598 _diffrn_reflns_av_R_equivalents 0.1173 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.725 _diffrn_reflns_theta_max 29.470 _diffrn_reflns_theta_full 24.415 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_point_group_measured_fraction_full 0.990 _reflns_number_total 3627 _reflns_number_gt 2442 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) ; _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^)+(0.0463P)^2^+1.4827P] 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_number_reflns 3627 _refine_ls_number_parameters 176 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0907 _refine_ls_R_factor_gt 0.0605 _refine_ls_wR_factor_ref 0.1558 _refine_ls_wR_factor_gt 0.1339 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _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 0.33302(7) 0.34662(5) 0.38984(2) 0.03851(18) Uani 1 1 d . . . . . O2 O 0.19808(19) 0.39698(15) 0.40962(7) 0.0470(4) Uani 1 1 d . . . . . O1 O 0.3430(2) 0.22510(13) 0.38634(7) 0.0502(5) Uani 1 1 d . . . . . N4 N 0.6663(2) 0.42620(17) 0.48550(8) 0.0424(5) Uani 1 1 d . . . . . N3 N 0.6551(2) 0.28625(16) 0.40926(9) 0.0442(5) Uani 1 1 d . . . . . N2 N 0.4518(2) 0.39486(18) 0.43786(9) 0.0422(5) Uani 1 1 d . . . . . N1 N 0.4575(3) 0.5331(3) 0.15560(11) 0.0597(7) Uani 1 1 d . . . . . C1 C 0.3764(3) 0.40446(19) 0.32194(9) 0.0388(5) Uani 1 1 d . . . . . C2 C 0.4494(3) 0.3391(2) 0.28051(11) 0.0518(7) Uani 1 1 d . . . . . H2 H 0.4786 0.2651 0.2896 0.067 Uiso 1 1 calc R U . . . C3 C 0.4786(3) 0.3831(2) 0.22618(11) 0.0550(7) Uani 1 1 d . . . . . H3 H 0.5291 0.3388 0.1991 0.071 Uiso 1 1 calc R U . . . C4 C 0.4338(3) 0.4936(2) 0.21069(10) 0.0456(6) Uani 1 1 d . . . . . C5 C 0.3614(3) 0.55896(19) 0.25337(12) 0.0481(6) Uani 1 1 d . . . . . H5 H 0.3314 0.6329 0.2444 0.062 Uiso 1 1 calc R U . . . C6 C 0.3339(3) 0.5153(2) 0.30828(10) 0.0438(6) Uani 1 1 d . . . . . H6 H 0.2870 0.5601 0.3361 0.057 Uiso 1 1 calc R U . . . C7 C 0.5975(3) 0.36662(18) 0.44353(9) 0.0375(5) Uani 1 1 d . . . . . C8 C 0.8070(3) 0.4012(2) 0.49283(11) 0.0488(6) Uani 1 1 d . . . . . H8 H 0.8592 0.4403 0.5215 0.063 Uiso 1 1 calc R U . . . C9 C 0.8786(3) 0.3207(2) 0.46029(11) 0.0511(6) Uani 1 1 d . . . . . H9 H 0.9774 0.3054 0.4660 0.066 Uiso 1 1 calc R U . . . C10 C 0.7978(3) 0.2629(2) 0.41841(11) 0.0473(6) Uani 1 1 d . . . . . C11 C 0.8661(4) 0.1704(3) 0.38201(15) 0.0674(9) Uani 1 1 d . . . . . H11A H 0.8227 0.0981 0.3918 0.088 Uiso 1 1 calc R U . . . H11B H 0.9693 0.1675 0.3896 0.088 Uiso 1 1 calc R U . . . H11C H 0.8500 0.1864 0.3414 0.088 Uiso 1 1 calc R U . . . H1N2 H 0.423(3) 0.447(2) 0.4587(12) 0.046(7) Uiso 1 1 d . . . . . H1N1 H 0.511(4) 0.493(3) 0.1356(16) 0.071(11) Uiso 1 1 d . . . . . H2N1 H 0.452(3) 0.605(3) 0.1490(14) 0.064(9) 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 0.0398(4) 0.0406(3) 0.0351(3) -0.0031(2) -0.0002(2) -0.0046(2) O2 0.0360(10) 0.0633(11) 0.0417(9) -0.0010(7) 0.0007(7) -0.0028(8) O1 0.0651(13) 0.0384(9) 0.0471(10) -0.0013(7) -0.0003(8) -0.0099(8) N4 0.0397(13) 0.0480(11) 0.0394(9) -0.0032(8) -0.0026(8) 0.0020(9) N3 0.0459(13) 0.0450(11) 0.0417(10) -0.0021(8) 0.0054(9) 0.0078(9) N2 0.0398(13) 0.0439(10) 0.0428(10) -0.0103(8) -0.0048(8) 0.0063(9) N1 0.079(2) 0.0528(14) 0.0477(13) 0.0046(10) 0.0180(12) 0.0014(13) C1 0.0405(14) 0.0401(11) 0.0358(10) -0.0030(8) 0.0007(9) -0.0025(9) C2 0.0642(19) 0.0446(13) 0.0468(13) 0.0001(10) 0.0099(12) 0.0133(12) C3 0.070(2) 0.0492(14) 0.0458(13) -0.0033(10) 0.0173(13) 0.0116(13) C4 0.0496(16) 0.0462(12) 0.0409(12) -0.0018(9) 0.0071(10) -0.0060(11) C5 0.0568(17) 0.0354(11) 0.0520(13) 0.0014(10) 0.0060(12) -0.0011(11) C6 0.0476(16) 0.0393(11) 0.0445(12) -0.0061(9) 0.0084(10) -0.0016(10) C7 0.0390(14) 0.0399(11) 0.0337(10) 0.0018(8) 0.0016(9) 0.0022(10) C8 0.0398(15) 0.0631(16) 0.0436(12) 0.0007(11) -0.0054(11) 0.0029(12) C9 0.0379(15) 0.0638(16) 0.0514(14) 0.0091(12) 0.0017(11) 0.0082(12) C10 0.0477(16) 0.0466(13) 0.0477(13) 0.0088(10) 0.0099(11) 0.0097(11) C11 0.063(2) 0.0623(17) 0.077(2) -0.0074(14) 0.0169(16) 0.0185(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 1.4261(17) . ? S1 O2 1.4398(19) . ? S1 N2 1.644(2) . ? S1 C1 1.740(2) . ? N4 C8 1.330(3) . ? N4 C7 1.342(3) . ? N3 C7 1.332(3) . ? N3 C10 1.349(3) . ? N2 C7 1.379(3) . ? N2 H1N2 0.82(3) . ? N1 C4 1.360(3) . ? N1 H1N1 0.81(4) . ? N1 H2N1 0.86(3) . ? C1 C2 1.388(3) . ? C1 C6 1.389(3) . ? C2 C3 1.372(4) . ? C2 H2 0.9300 . ? C3 C4 1.401(4) . ? C3 H3 0.9300 . ? C4 C5 1.406(3) . ? C5 C6 1.379(3) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.367(4) . ? C8 H8 0.9300 . ? C9 C10 1.386(4) . ? C9 H9 0.9300 . ? C10 C11 1.501(4) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 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 118.69(11) . . ? O1 S1 N2 109.68(11) . . ? O2 S1 N2 102.42(11) . . ? O1 S1 C1 108.81(10) . . ? O2 S1 C1 108.49(11) . . ? N2 S1 C1 108.24(11) . . ? C8 N4 C7 115.4(2) . . ? C7 N3 C10 115.7(2) . . ? C7 N2 S1 128.22(17) . . ? C7 N2 H1N2 116(2) . . ? S1 N2 H1N2 116(2) . . ? C4 N1 H1N1 115(2) . . ? C4 N1 H2N1 119(2) . . ? H1N1 N1 H2N1 120(3) . . ? C2 C1 C6 119.6(2) . . ? C2 C1 S1 120.35(18) . . ? C6 C1 S1 120.00(17) . . ? C3 C2 C1 120.4(2) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C2 C3 C4 121.2(2) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? N1 C4 C3 120.1(2) . . ? N1 C4 C5 122.3(2) . . ? C3 C4 C5 117.6(2) . . ? C6 C5 C4 121.2(2) . . ? C6 C5 H5 119.4 . . ? C4 C5 H5 119.4 . . ? C5 C6 C1 120.0(2) . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? N3 C7 N4 127.0(2) . . ? N3 C7 N2 119.7(2) . . ? N4 C7 N2 113.3(2) . . ? N4 C8 C9 123.1(3) . . ? N4 C8 H8 118.5 . . ? C9 C8 H8 118.5 . . ? C8 C9 C10 117.2(3) . . ? C8 C9 H9 121.4 . . ? C10 C9 H9 121.4 . . ? N3 C10 C9 121.6(2) . . ? N3 C10 C11 117.5(3) . . ? C9 C10 C11 120.9(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 . . ? 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 47.1(2) . . . . ? O2 S1 N2 C7 174.0(2) . . . . ? C1 S1 N2 C7 -71.5(2) . . . . ? O1 S1 C1 C2 -17.2(3) . . . . ? O2 S1 C1 C2 -147.6(2) . . . . ? N2 S1 C1 C2 102.0(2) . . . . ? O1 S1 C1 C6 160.8(2) . . . . ? O2 S1 C1 C6 30.3(2) . . . . ? N2 S1 C1 C6 -80.1(2) . . . . ? C6 C1 C2 C3 -0.5(4) . . . . ? S1 C1 C2 C3 177.5(2) . . . . ? C1 C2 C3 C4 -1.1(5) . . . . ? C2 C3 C4 N1 -176.7(3) . . . . ? C2 C3 C4 C5 1.8(4) . . . . ? N1 C4 C5 C6 177.6(3) . . . . ? C3 C4 C5 C6 -0.8(4) . . . . ? C4 C5 C6 C1 -0.8(4) . . . . ? C2 C1 C6 C5 1.5(4) . . . . ? S1 C1 C6 C5 -176.5(2) . . . . ? C10 N3 C7 N4 0.3(3) . . . . ? C10 N3 C7 N2 -179.0(2) . . . . ? C8 N4 C7 N3 0.2(3) . . . . ? C8 N4 C7 N2 179.5(2) . . . . ? S1 N2 C7 N3 -4.0(3) . . . . ? S1 N2 C7 N4 176.60(17) . . . . ? C7 N4 C8 C9 0.1(4) . . . . ? N4 C8 C9 C10 -0.7(4) . . . . ? C7 N3 C10 C9 -1.0(3) . . . . ? C7 N3 C10 C11 178.2(2) . . . . ? C8 C9 C10 N3 1.2(4) . . . . ? C8 C9 C10 C11 -177.9(3) . . . . ? 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 C6 H6 O1 0.93 2.54 3.439(3) 162.4 8_665 C8 H8 O2 0.93 2.53 3.249(3) 134.7 5_666 C9 H9 O2 0.93 2.62 3.266(3) 126.8 1_655 N2 H1N2 N4 0.82(3) 2.12(3) 2.936(3) 175(3) 5_666 N1 H1N1 O2 0.81(4) 2.30(4) 3.098(4) 168(3) 6_656 N1 H2N1 O1 0.86(3) 2.47(3) 3.047(3) 125(3) 3_655 N1 H2N1 N3 0.86(3) 2.69(3) 3.468(4) 152(3) 3_655 _refine_diff_density_max 0.245 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.069 _shelx_res_file ; 280k_smz-f2_a.res created by SHELXL-2014/7 TITL 280k_smz-f2_a.res in Pbca REM Old TITL 032_280K_SulfamerazineF2_ in Pbca REM SHELXT solution in Pbca REM R1 0.138, Rweak 0.321, Alpha 0.023, Orientation as input REM Formula found by SHELXT: C12 N3 O2 S CELL 0.68890 9.1405 11.6923 22.8838 90.000 90.000 90.000 ZERR 8.000 0.0003 0.0002 0.0004 0.000 0.000 0.000 REM SG 61 8 8 Pbca P21/b21/c21/a PGmmm Orthorhombic LATT 1 REM SG ASUN 1 .5 .5 .5 REM SG ORGN at Inv.cen. SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O S UNIT 88 96 32 16 8 FMAP 2 PLAN -32 BOND $H L.S. 12 SIZE 0.50 0.40 0.20 ACTA CONF REM Instructions for potential hydrogen bonds EQIV $1 -x+1/2, y+1/2, z HTAB C6 O1_$1 EQIV $2 -x+1, -y+1, -z+1 HTAB C8 O2_$2 EQIV $3 x+1, y, z HTAB C9 O2_$3 HTAB N2 N4_$2 EQIV $4 x+1/2, y, -z+1/2 HTAB N1 O2_$4 EQIV $5 -x+1, y+1/2, -z+1/2 HTAB N1 O1_$5 HTAB N1 N3_$5 LIST 4 WGHT 0.046300 1.482700 FVAR 0.57777 S1 5 0.333019 0.346625 0.389837 11.00000 0.03981 0.04059 = 0.03512 -0.00308 -0.00017 -0.00462 O2 4 0.198080 0.396980 0.409623 11.00000 0.03602 0.06325 = 0.04171 -0.00105 0.00070 -0.00281 O1 4 0.343041 0.225099 0.386339 11.00000 0.06511 0.03840 = 0.04712 -0.00133 -0.00032 -0.00987 N4 3 0.666254 0.426200 0.485497 11.00000 0.03968 0.04800 = 0.03941 -0.00320 -0.00261 0.00203 N3 3 0.655109 0.286248 0.409264 11.00000 0.04590 0.04498 = 0.04170 -0.00205 0.00539 0.00783 N2 3 0.451780 0.394859 0.437863 11.00000 0.03982 0.04388 = 0.04279 -0.01034 -0.00483 0.00629 N1 3 0.457549 0.533113 0.155604 11.00000 0.07857 0.05278 = 0.04767 0.00463 0.01796 0.00136 C1 1 0.376400 0.404458 0.321940 11.00000 0.04049 0.04011 = 0.03578 -0.00296 0.00075 -0.00251 C2 1 0.449367 0.339110 0.280513 11.00000 0.06417 0.04458 = 0.04679 0.00007 0.00993 0.01328 AFIX 43 H2 2 0.478599 0.265050 0.289645 11.00000 -1.30000 AFIX 0 C3 1 0.478607 0.383139 0.226179 11.00000 0.06985 0.04925 = 0.04577 -0.00333 0.01728 0.01163 AFIX 43 H3 2 0.529123 0.338812 0.199133 11.00000 -1.30000 AFIX 0 C4 1 0.433791 0.493605 0.210689 11.00000 0.04964 0.04615 = 0.04090 -0.00180 0.00705 -0.00595 C5 1 0.361377 0.558964 0.253367 11.00000 0.05684 0.03536 = 0.05198 0.00139 0.00596 -0.00107 AFIX 43 H5 2 0.331444 0.632940 0.244422 11.00000 -1.30000 AFIX 0 C6 1 0.333939 0.515308 0.308277 11.00000 0.04762 0.03926 = 0.04451 -0.00606 0.00841 -0.00163 AFIX 43 H6 2 0.287013 0.560100 0.336143 11.00000 -1.30000 AFIX 0 C7 1 0.597538 0.366620 0.443535 11.00000 0.03901 0.03985 = 0.03369 0.00185 0.00164 0.00222 C8 1 0.807018 0.401192 0.492835 11.00000 0.03977 0.06310 = 0.04363 0.00069 -0.00540 0.00287 AFIX 43 H8 2 0.859160 0.440280 0.521453 11.00000 -1.30000 AFIX 0 C9 1 0.878614 0.320743 0.460288 11.00000 0.03794 0.06385 = 0.05144 0.00912 0.00171 0.00819 AFIX 43 H9 2 0.977427 0.305434 0.466000 11.00000 -1.30000 AFIX 0 C10 1 0.797803 0.262927 0.418413 11.00000 0.04774 0.04658 = 0.04765 0.00879 0.00990 0.00971 C11 1 0.866100 0.170398 0.382014 11.00000 0.06339 0.06226 = 0.07654 -0.00740 0.01691 0.01853 AFIX 137 H11A 2 0.822651 0.098125 0.391765 11.00000 -1.30000 H11B 2 0.969316 0.167503 0.389629 11.00000 -1.30000 H11C 2 0.850006 0.186398 0.341372 11.00000 -1.30000 AFIX 0 H1N2 2 0.423233 0.447429 0.458665 11.00000 0.04647 H1N1 2 0.510703 0.493323 0.135634 11.00000 0.07068 H2N1 2 0.452496 0.605495 0.149030 11.00000 0.06438 HKLF 4 REM 280k_smz-f2_a.res in Pbca REM R1 = 0.0605 for 2442 Fo > 4sig(Fo) and 0.0907 for all 3627 data REM 176 parameters refined using 0 restraints END WGHT 0.0660 0.8911 REM Highest difference peak 0.245, deepest hole -0.424, 1-sigma level 0.069 Q1 1 0.9126 0.0854 0.4023 11.00000 0.05 0.25 Q2 1 0.2682 0.7105 0.2704 11.00000 0.05 0.24 Q3 1 0.5238 0.3773 0.4374 11.00000 0.05 0.24 Q4 1 0.2106 0.5173 0.3826 11.00000 0.05 0.23 Q5 1 0.7989 0.1001 0.3592 11.00000 0.05 0.23 Q6 1 0.2088 0.5013 0.4090 11.00000 0.05 0.22 Q7 1 0.5529 0.4743 0.3599 11.00000 0.05 0.22 Q8 1 0.3417 0.1560 0.3314 11.00000 0.05 0.22 Q9 1 0.3603 0.1989 0.3926 11.00000 0.05 0.22 Q10 1 0.1761 0.4615 0.3965 11.00000 0.05 0.22 Q11 1 0.7482 0.3210 0.4034 11.00000 0.05 0.21 Q12 1 0.3656 0.7119 0.3592 11.00000 0.05 0.21 Q13 1 0.6579 0.4436 0.3012 11.00000 0.05 0.21 Q14 1 0.1244 0.4192 0.3627 11.00000 0.05 0.21 Q15 1 0.7430 0.0799 0.3883 11.00000 0.05 0.21 Q16 1 0.6513 0.4153 0.4513 11.00000 0.05 0.21 Q17 1 0.3226 0.2427 0.2503 11.00000 0.05 0.20 Q18 1 0.8586 0.4809 0.5197 11.00000 0.05 0.20 Q19 1 0.7281 0.3176 0.3100 11.00000 0.05 0.20 Q20 1 0.2707 0.7738 0.2996 11.00000 0.05 0.20 Q21 1 0.3240 0.1991 0.3661 11.00000 0.05 0.20 Q22 1 0.7950 0.0442 0.4217 11.00000 0.05 0.19 Q23 1 1.1068 0.1604 0.3787 11.00000 0.05 0.19 Q24 1 0.3168 0.5158 0.2706 11.00000 0.05 0.19 Q25 1 0.4443 0.5164 0.4408 11.00000 0.05 0.18 Q26 1 0.5000 0.5000 0.5000 10.50000 0.05 0.18 Q27 1 0.9579 0.0270 0.3754 11.00000 0.05 0.18 Q28 1 0.3329 0.6874 0.1896 11.00000 0.05 0.18 Q29 1 0.9897 0.0963 0.3557 11.00000 0.05 0.18 Q30 1 0.9824 0.1022 0.4446 11.00000 0.05 0.18 Q31 1 0.1867 0.3838 0.3874 11.00000 0.05 0.18 Q32 1 0.0998 0.4971 0.3739 11.00000 0.05 0.18 ; _shelx_res_checksum 27552 _shelx_hkl_file ; 0 0 2 1163.06 20.04 0 0 2 780.74 17.16 0 0 3 -0.40 1.24 0 0 3 -0.08 0.45 0 0 4 3255.57 49.97 0 0 4 2876.62 45.17 0 0 5 0.52 1.06 0 0 5 -1.68 1.86 0 0 6 8197.82 91.47 0 0 6 7318.87 88.60 0 0 7 -1.43 3.19 0 0 7 0.12 0.16 0 0 8 1042.75 37.54 0 0 8 871.90 34.95 0 0 9 -1.00 1.31 0 0 9 0.37 2.86 0 0 10 4551.89 89.01 0 0 10 5370.70 95.00 0 0 11 -0.89 2.07 0 0 11 -0.62 1.09 0 0 12 5.22 4.16 0 0 12 4.42 3.82 0 0 13 0.31 3.54 0 0 13 1.01 1.34 0 0 14 833.01 46.15 0 0 14 732.23 41.99 0 0 15 2.59 3.71 0 0 15 1.18 1.52 0 0 16 15.20 8.51 0 0 16 34.64 10.45 0 0 17 -0.50 5.29 0 0 17 -0.19 4.70 0 0 18 1176.08 60.42 0 0 18 1292.07 65.57 0 0 19 4.17 1.43 0 0 19 -1.19 3.19 0 0 20 120.07 20.34 0 0 20 121.13 21.31 0 0 21 6.53 6.58 0 0 21 2.06 4.08 0 0 22 147.82 23.75 0 0 22 117.08 20.72 0 0 23 0.02 2.31 0 0 23 1.38 0.85 0 0 24 54.77 16.08 0 0 24 76.54 17.77 0 0 25 7.32 6.66 0 0 25 1.46 3.13 0 0 26 23.88 10.14 0 0 26 18.36 11.12 0 0 27 1.39 4.12 0 0 27 -0.95 5.98 0 0 28 42.82 13.83 0 0 28 38.28 14.22 0 0 29 -1.18 1.90 0 0 29 -4.79 7.11 0 0 30 153.23 27.09 0 0 30 157.35 27.81 0 0 31 0.03 5.32 0 0 31 2.94 6.77 0 0 32 3.21 5.58 0 0 32 3.35 4.64 0 1 0 -0.18 0.24 0 1 0 0.61 0.56 0 1 1 0.55 1.04 0 1 -1 0.16 0.13 0 1 1 0.27 0.41 0 -1 1 -0.72 0.48 0 1 2 1.00 0.88 0 -1 2 0.05 0.59 0 -1 2 0.20 0.82 0 1 3 -1.23 1.37 0 -1 3 -0.03 0.25 0 1 3 -1.28 0.86 0 -1 3 -1.00 1.60 0 -1 4 1.14 0.88 0 1 4 -1.23 1.69 0 1 4 1.59 1.17 0 1 4 1.17 0.58 0 -1 4 0.74 0.42 0 -1 5 -0.89 1.22 0 1 5 0.49 0.86 0 1 5 0.56 1.27 0 -1 5 1.35 2.80 0 1 5 -1.97 1.30 0 -1 6 -0.65 1.73 0 1 6 -0.76 0.77 0 1 6 -1.50 0.75 0 -1 6 0.83 2.04 0 -1 7 1.56 1.98 0 1 7 -0.58 0.32 0 -1 7 1.27 1.66 0 1 7 -0.43 1.74 0 -1 8 0.53 2.11 0 1 8 1.65 1.55 0 -1 8 -1.92 1.30 0 1 8 0.12 1.87 0 1 9 0.69 1.89 0 -1 9 1.54 3.31 0 -1 9 -0.97 1.78 0 1 9 -0.33 1.26 0 -1 10 -0.95 1.24 0 1 10 -1.97 1.66 0 -1 10 -1.78 2.24 0 1 10 -2.04 2.17 0 -1 11 2.29 4.98 0 1 11 -0.59 1.53 0 -1 11 -0.35 0.95 0 1 11 -4.59 3.93 0 -1 12 2.49 4.50 0 -1 12 -1.41 2.26 0 1 12 2.37 0.53 0 1 12 -0.56 1.16 0 1 13 0.30 5.43 0 1 13 -3.00 1.80 0 -1 13 1.72 4.47 0 -1 13 -0.81 2.48 0 1 14 3.21 4.55 0 -1 14 1.01 3.86 0 1 14 1.17 3.72 0 -1 14 0.23 1.78 0 -1 15 -1.26 1.15 0 -1 15 -1.87 1.42 0 1 15 0.15 1.32 0 1 15 -3.39 4.30 0 1 16 -1.97 1.95 0 -1 16 -0.28 2.35 0 1 16 -1.52 2.29 0 -1 16 1.39 2.09 0 -1 17 0.37 1.81 0 1 17 -5.43 5.62 0 1 17 -3.17 5.08 0 -1 17 1.64 3.01 0 -1 18 2.66 1.38 0 -1 18 -0.37 0.75 0 1 18 1.74 5.03 0 1 18 2.71 3.95 0 1 19 0.68 5.08 0 1 19 0.23 1.77 0 -1 19 -0.06 2.12 0 -1 19 5.68 5.18 0 1 20 2.86 1.88 0 -1 20 0.55 3.77 0 1 20 3.57 5.90 0 -1 20 -3.50 5.85 0 -1 21 -5.05 5.40 0 1 21 1.20 1.50 0 1 21 5.91 6.56 0 -1 21 0.16 4.99 0 -1 22 6.82 7.67 0 1 22 7.89 8.08 0 1 22 1.13 4.60 0 -1 22 -0.65 2.26 0 -1 23 -4.65 3.35 0 1 23 4.50 4.18 0 1 23 4.21 4.33 0 -1 23 -1.48 4.85 0 -1 24 -2.88 6.19 0 1 24 -4.63 3.20 0 1 24 3.15 2.19 0 -1 24 8.68 8.82 0 1 25 -0.98 8.45 0 -1 25 -2.16 3.76 0 1 25 1.35 2.96 0 -1 25 -3.79 2.61 0 1 26 -1.46 5.03 0 -1 26 1.04 3.62 0 1 26 3.33 8.52 0 -1 26 1.59 4.60 0 -1 27 -0.85 5.80 0 1 27 4.58 5.87 0 -1 27 2.86 4.71 0 1 27 -4.80 3.00 0 -1 28 1.66 0.71 0 1 28 -4.05 7.87 0 -1 28 0.82 5.95 0 1 28 2.84 2.76 0 1 29 -2.86 4.34 0 -1 29 5.22 8.44 0 1 29 -0.67 4.47 0 -1 29 14.96 9.19 0 1 30 -1.31 0.38 0 -1 30 2.71 7.37 0 -1 30 -3.49 4.07 0 1 30 -2.60 4.56 0 -1 31 0.63 2.86 0 1 31 8.72 8.90 0 -1 31 5.62 6.28 0 1 31 6.36 10.31 0 1 32 -6.20 5.47 0 -1 32 -3.16 3.46 0 1 32 -2.03 3.38 0 2 0 0.39 1.27 0 2 0 0.49 1.11 0 2 -1 8023.08 72.23 0 2 1 8196.79 70.17 0 2 1 8230.56 77.35 0 -2 2 4534.39 57.55 0 2 2 4552.75 53.41 0 2 -3 9911.90 98.27 0 2 3 9693.86 84.25 0 2 -4 7292.75 83.07 0 -2 4 7420.59 76.29 0 -2 4 9999.00 94.57 0 2 4 9179.65 89.00 0 2 4 8868.79 92.01 0 -2 5 8939.20 101.17 0 2 5 8908.08 93.74 0 -2 6 8189.29 100.64 0 2 6 7555.40 98.79 0 2 6 8489.40 102.85 0 2 6 7811.62 93.65 0 -2 6 8546.75 98.14 0 -2 7 52.15 8.22 0 2 7 74.14 9.83 0 -2 7 69.28 9.88 0 2 7 47.02 7.44 0 2 7 59.79 9.14 0 2 8 541.57 27.39 0 -2 8 522.69 27.12 0 2 8 584.86 28.92 0 2 8 613.96 30.88 0 -2 8 544.31 28.79 0 -2 9 1793.89 55.39 0 -2 9 1639.21 50.97 0 2 9 1821.44 53.28 0 2 9 1828.72 54.78 0 -2 10 839.39 38.40 0 -2 10 857.13 41.52 0 2 11 1310.71 50.34 0 2 11 1505.63 54.76 0 -2 11 1331.02 50.65 0 -2 11 1475.14 54.83 0 -2 12 592.18 34.99 0 2 12 549.13 34.34 0 2 12 474.65 31.18 0 2 13 130.80 17.65 0 2 13 146.33 18.49 0 -2 13 92.82 14.44 0 -2 13 162.46 19.28 0 -2 14 605.38 38.49 0 -2 14 529.42 35.81 0 2 14 743.28 43.62 0 2 14 663.16 40.99 0 2 15 9.18 6.87 0 -2 15 10.23 4.33 0 2 15 8.69 5.79 0 -2 15 16.10 7.63 0 2 16 54.33 13.02 0 2 16 61.67 12.96 0 -2 16 62.49 13.46 0 -2 16 85.41 16.27 0 -2 17 460.87 36.34 0 2 17 439.92 37.02 0 -2 17 565.99 40.73 0 2 17 434.74 36.15 0 2 18 161.25 22.16 0 -2 18 171.53 23.15 0 -2 18 207.47 25.31 0 -2 19 678.16 47.34 0 2 19 605.77 44.13 0 -2 19 657.64 45.64 0 2 19 718.22 47.97 0 2 20 47.66 13.02 0 2 20 61.65 14.34 0 -2 20 35.04 9.62 0 -2 20 51.73 13.92 0 2 21 51.76 14.22 0 2 21 65.47 14.49 0 -2 21 68.71 16.45 0 -2 21 50.13 12.10 0 2 22 -1.88 4.04 0 -2 22 -1.99 4.11 0 -2 22 -3.70 3.45 0 2 22 5.24 4.59 0 -2 23 360.81 37.73 0 -2 23 272.79 32.31 0 2 23 328.56 36.23 0 2 23 371.21 38.18 0 -2 24 2.64 6.79 0 -2 24 0.49 3.21 0 2 24 6.24 8.06 0 2 24 -3.38 8.54 0 2 25 -0.80 3.69 0 -2 25 3.38 3.37 0 2 25 3.35 1.94 0 -2 26 31.33 11.35 0 2 26 69.34 16.52 0 2 26 69.36 16.60 0 -2 26 73.20 17.01 0 2 27 15.63 8.39 0 -2 27 11.20 8.03 0 -2 27 2.77 5.33 0 2 27 15.87 9.80 0 -2 28 3.63 4.13 0 2 28 7.17 8.98 0 2 28 17.65 10.19 0 -2 28 12.19 5.53 0 2 29 50.94 15.74 0 2 29 53.82 15.43 0 -2 29 36.05 12.88 0 -2 29 48.20 15.66 0 2 30 5.86 8.01 0 -2 30 0.85 6.45 0 -2 30 5.88 7.46 0 2 30 -3.14 6.67 0 2 31 1.27 5.43 0 -2 31 8.08 5.35 0 -2 31 2.92 3.53 0 2 31 -3.27 6.84 0 -2 32 9.49 6.27 0 -2 32 5.80 1.65 0 3 0 1.95 2.18 0 3 0 1.75 1.61 0 3 1 -1.22 1.47 0 3 1 -2.01 1.91 0 3 -1 -2.75 2.39 0 -3 1 1.18 0.99 0 3 2 -0.35 0.24 0 3 2 -0.38 1.58 0 -3 2 -0.91 0.89 0 3 -2 1.58 1.68 0 -3 2 -0.37 1.45 0 3 -3 -0.14 0.41 0 -3 3 1.24 1.75 0 3 3 0.34 1.83 0 -3 3 -0.49 1.26 0 3 3 -0.91 0.36 0 3 4 1.67 2.18 0 3 -4 2.04 2.40 0 -3 4 -0.63 0.77 0 -3 4 1.08 1.77 0 3 4 0.32 1.76 0 3 5 -0.34 1.78 0 -3 5 2.16 1.74 0 3 5 -1.76 2.02 0 3 -5 -2.29 3.08 0 -3 5 3.02 2.74 0 3 6 1.79 2.54 0 3 6 0.15 0.69 0 -3 6 -0.05 1.83 0 3 -6 0.11 2.59 0 -3 6 0.79 2.27 0 3 7 1.19 2.19 0 -3 7 -2.10 2.56 0 3 7 -1.52 0.73 0 -3 7 0.18 1.32 0 3 8 2.19 3.20 0 3 8 1.09 1.18 0 -3 8 2.28 3.33 0 3 8 1.95 2.73 0 -3 8 -0.99 2.21 0 3 9 -0.73 1.97 0 -3 9 -0.59 2.82 0 3 9 0.46 3.23 0 -3 9 1.86 3.97 0 3 9 1.81 1.36 0 -3 10 0.41 2.08 0 -3 10 3.29 3.06 0 3 10 -1.37 0.83 0 3 10 -0.72 1.57 0 3 10 0.25 0.86 0 3 11 1.77 3.08 0 3 11 -1.09 3.05 0 -3 11 0.33 3.30 0 -3 11 1.31 3.66 0 3 11 -0.17 2.51 0 -3 12 1.64 2.64 0 3 12 2.48 3.67 0 3 12 0.68 3.55 0 3 12 -1.55 2.05 0 -3 12 -1.91 1.82 0 -3 13 4.44 3.85 0 3 13 -1.78 0.62 0 3 13 4.87 4.40 0 -3 13 -2.19 3.85 0 -3 14 0.30 3.04 0 3 14 0.27 2.53 0 3 14 6.41 6.06 0 -3 14 3.96 5.31 0 3 15 -2.07 2.49 0 3 15 -0.89 2.53 0 -3 15 1.62 4.63 0 -3 15 0.31 3.98 0 -3 16 -0.53 1.66 0 3 16 3.08 5.81 0 -3 16 -1.86 2.15 0 3 16 3.68 6.50 0 3 17 -0.71 3.32 0 -3 17 0.44 0.22 0 -3 17 3.27 1.80 0 3 17 0.08 4.74 0 -3 18 -1.27 3.99 0 -3 18 -1.44 4.91 0 3 18 2.68 1.68 0 3 18 1.86 3.48 0 -3 19 -3.69 4.26 0 3 19 -4.08 3.76 0 -3 19 8.35 7.35 0 3 19 1.23 4.52 0 3 20 -5.28 6.61 0 -3 20 -0.96 5.20 0 -3 20 -0.82 2.34 0 3 20 -0.33 1.19 0 3 21 4.54 2.15 0 -3 21 1.29 4.89 0 3 21 0.98 2.19 0 -3 21 -1.13 1.89 0 -3 22 -3.09 2.27 0 -3 22 2.19 5.21 0 3 22 3.01 4.71 0 3 22 -2.81 3.67 0 3 23 -0.48 2.75 0 -3 23 1.27 3.93 0 -3 23 -0.16 3.16 0 3 23 -2.59 2.08 0 -3 24 6.42 6.49 0 -3 24 -0.02 4.98 0 3 24 7.73 5.10 0 3 24 2.60 5.07 0 3 25 -7.00 4.65 0 -3 25 -3.30 1.48 0 3 25 2.94 5.49 0 -3 25 -2.71 4.72 0 -3 26 -0.90 1.93 0 3 26 1.55 3.67 0 -3 26 1.48 6.80 0 3 26 -8.27 9.15 0 -3 27 4.89 1.36 0 -3 27 -1.03 3.89 0 3 27 -2.82 6.57 0 3 27 -1.30 3.82 0 3 28 3.07 5.99 0 3 28 -9.08 7.86 0 -3 28 -1.15 2.87 0 3 29 5.44 4.18 0 3 29 4.71 7.75 0 -3 29 1.33 3.23 0 -3 29 -1.37 2.09 0 -3 30 -1.35 6.20 0 -3 30 2.88 2.55 0 3 30 2.56 5.88 0 3 30 -4.49 5.53 0 3 31 4.70 5.28 0 -3 31 -0.41 1.01 0 3 31 -2.64 4.72 0 3 32 3.86 5.48 0 -3 32 -6.10 6.21 0 3 32 -2.98 5.53 0 -3 32 1.54 2.68 0 4 0 3925.46 73.10 0 4 0 4342.41 71.45 0 4 1 1444.31 40.74 0 4 -1 1541.10 43.38 0 -4 1 1459.12 34.96 0 4 -1 1511.45 44.60 0 4 2 1743.58 51.33 0 -4 2 1818.78 39.06 0 4 2 1823.94 46.00 0 -4 3 82.21 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4 14 196.43 22.05 0 -4 14 175.66 21.28 0 4 14 208.81 24.79 0 -4 14 150.11 19.87 0 4 15 63.26 14.48 0 -4 15 72.80 14.18 0 4 15 71.72 14.20 0 -4 15 77.02 15.24 0 4 16 116.31 18.68 0 -4 16 148.80 20.23 0 4 17 580.84 43.24 0 -4 17 443.31 37.52 0 4 17 491.53 38.37 0 -4 17 524.44 39.30 0 4 18 1233.33 64.45 0 -4 18 1083.65 59.86 0 4 18 1284.68 66.59 0 -4 18 1133.67 59.16 0 -4 19 258.63 28.17 0 4 19 325.01 33.83 0 4 19 324.81 33.59 0 -4 19 310.02 32.47 0 4 20 0.54 3.24 0 -4 20 2.96 5.65 0 -4 20 -0.11 3.02 0 4 20 -0.20 2.36 0 -4 21 52.57 14.32 0 4 21 51.65 15.93 0 4 21 21.73 9.84 0 -4 21 24.01 8.66 0 4 22 2.48 5.78 0 4 22 2.69 4.33 0 -4 22 1.16 3.21 0 -4 22 3.71 2.37 0 -4 23 69.74 16.15 0 4 23 80.25 17.22 0 4 23 84.94 18.73 0 -4 23 91.72 19.12 0 -4 24 236.69 30.86 0 4 24 226.12 30.72 0 -4 24 177.59 27.58 0 4 24 200.98 29.17 0 4 25 82.93 18.05 0 -4 25 99.02 21.92 0 -4 25 103.23 20.00 0 4 25 78.57 18.44 0 4 26 7.40 5.99 0 -4 26 20.91 10.36 0 4 26 7.59 2.13 0 -4 26 7.64 7.87 0 -4 27 -1.10 2.35 0 4 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31.48 10.89 10 0 11 3.10 4.73 10 0 12 76.04 18.18 10 0 13 2.45 8.73 10 0 14 34.07 11.67 10 0 15 -3.59 4.17 10 0 16 0.66 5.45 10 0 17 0.66 4.34 10 0 18 5.65 9.48 10 0 19 4.68 4.97 10 0 20 -6.45 5.73 10 0 21 -10.32 8.83 10 1 3 25.71 12.65 10 -1 3 23.33 7.70 10 1 4 47.89 14.04 10 -1 4 58.01 16.24 10 -1 5 48.41 17.07 10 1 5 -2.01 4.25 10 -1 6 34.53 12.40 10 1 6 31.73 13.07 10 -1 7 54.81 15.77 10 1 7 20.94 11.16 10 -1 8 55.84 15.96 10 1 8 50.39 14.73 10 -1 9 22.45 9.78 10 1 9 11.60 8.58 10 -1 10 23.04 9.16 10 1 10 31.61 10.73 10 -1 11 60.50 17.60 10 1 11 84.64 18.02 10 -1 12 2.53 4.39 10 1 12 5.97 7.89 10 -1 13 16.42 8.36 10 1 13 7.32 5.32 10 -1 14 23.73 10.27 10 1 14 5.90 6.27 10 -1 15 26.91 12.37 10 1 15 9.91 3.83 10 -1 16 -0.53 9.81 10 1 16 4.18 0.97 10 -1 17 1.00 1.39 10 1 17 4.34 3.81 10 -1 18 32.08 11.91 10 1 18 9.41 7.96 10 -1 19 0.50 6.21 10 1 19 -5.36 4.53 10 -1 20 8.34 4.74 10 1 20 4.86 3.47 10 2 3 -3.66 4.71 10 -2 3 -2.81 6.92 10 2 4 22.44 10.61 10 -2 4 54.08 14.94 10 2 5 0.92 3.40 10 -2 5 14.37 10.01 10 -2 6 14.74 7.67 10 2 6 -3.25 7.46 10 -2 7 3.88 4.32 10 2 7 4.11 6.39 10 -2 8 37.06 14.26 10 2 8 34.06 8.86 10 -2 9 -3.00 7.41 10 2 9 -3.31 0.70 10 -2 10 40.60 13.54 10 2 10 42.28 14.59 10 -2 11 11.25 9.11 10 2 11 20.79 7.92 10 -2 12 23.05 11.69 10 2 12 1.36 4.83 10 -2 13 9.32 10.20 10 2 13 9.19 7.19 10 -2 14 8.31 9.49 10 2 14 35.20 14.89 10 -2 15 6.34 6.92 10 2 15 -5.15 7.10 10 -2 16 3.79 6.12 10 2 16 24.32 13.62 10 -2 17 7.14 5.88 10 2 17 7.21 4.47 10 -2 18 0.74 5.04 10 2 18 14.83 11.85 10 2 19 8.67 2.66 -10 2 19 15.32 8.17 -10 2 20 2.04 2.58 10 -2 20 -1.45 3.31 10 2 20 8.55 2.74 10 -3 3 118.29 22.35 10 -3 4 6.60 5.98 10 -3 5 47.54 16.01 10 -3 6 14.59 11.90 10 -3 7 173.68 30.07 10 -3 8 15.70 9.09 10 -3 9 4.48 8.17 10 -3 10 9.22 10.12 10 -3 11 19.41 8.05 10 -3 12 2.24 5.46 -10 3 12 1.73 0.35 10 -3 13 35.62 13.63 -10 3 13 14.98 8.33 10 -3 14 1.31 5.96 -10 3 14 6.90 3.79 10 -3 15 33.32 12.23 -10 3 15 32.14 14.32 10 -3 16 -1.86 7.61 -10 3 16 -5.15 9.12 10 -3 17 9.06 9.71 -10 3 17 3.13 9.74 10 -3 18 -0.65 2.14 -10 3 18 -9.38 10.96 10 -3 19 36.97 16.90 -10 3 19 52.42 17.40 10 -3 20 4.16 7.58 -10 3 20 11.46 4.73 10 -4 4 6.30 7.32 10 -4 5 2.02 7.19 10 -4 6 14.44 7.25 -10 4 7 46.94 13.57 10 -4 7 104.56 22.50 -10 4 8 4.84 7.12 10 -4 8 -2.22 2.07 -10 4 9 3.62 3.03 10 -4 9 -5.24 7.45 -10 4 10 0.74 5.46 10 -4 10 3.07 3.02 10 -4 11 -2.75 6.09 -10 4 11 -0.29 8.00 10 -4 12 8.81 5.56 -10 4 12 5.55 6.54 10 -4 13 30.35 11.66 -10 4 13 25.51 12.04 10 -4 14 -1.11 4.62 -10 4 14 -1.66 4.59 10 -4 15 -7.03 6.79 -10 4 15 10.66 8.23 10 -4 16 -2.10 1.00 -10 4 16 -4.61 7.24 10 -4 17 8.15 6.77 -10 4 17 11.23 7.63 10 -4 18 2.31 9.18 -10 4 18 11.34 8.44 10 -4 19 -4.45 6.43 -10 4 19 -9.89 10.26 -10 5 3 11.93 4.21 -10 5 4 61.77 14.28 10 -5 4 61.11 15.86 -10 5 5 1.28 2.66 10 -5 5 0.09 4.50 -10 5 6 7.23 2.50 10 -5 6 5.37 5.80 -10 5 7 2.77 3.84 10 -5 7 8.93 9.55 -10 5 8 14.64 7.96 10 -5 8 12.84 5.41 -10 5 9 15.79 10.14 10 -5 9 16.29 8.62 -10 5 10 77.44 18.39 10 -5 10 105.95 23.38 -10 5 11 4.60 3.44 10 -5 11 5.90 7.19 -10 5 12 -3.57 5.12 10 -5 12 3.52 8.29 10 -5 13 -4.77 8.04 -10 5 13 -7.44 10.14 10 -5 14 20.20 11.80 -10 5 14 10.33 7.27 10 -5 15 -0.50 2.95 -10 5 15 3.85 4.46 10 -5 16 5.82 8.27 -10 5 16 -4.50 6.14 10 -5 17 -9.63 7.80 -10 5 17 7.82 5.11 10 -5 18 9.58 6.45 -10 5 18 18.62 13.32 -10 6 0 54.44 15.84 -10 6 1 7.25 6.64 -10 6 -1 2.92 4.17 -10 6 2 4.10 3.48 -10 6 3 2.53 4.61 -10 6 4 44.09 13.33 -10 6 5 9.82 5.22 10 -6 5 11.05 4.07 -10 6 6 8.12 3.46 10 -6 6 -0.18 6.81 -10 6 7 -2.10 5.71 10 -6 7 1.20 8.00 -10 6 8 18.62 8.61 10 -6 8 23.77 11.86 -10 6 9 9.22 6.86 10 -6 9 5.40 2.89 -10 6 10 38.35 12.27 10 -6 10 84.34 20.66 -10 6 11 -2.86 5.64 10 -6 11 -2.05 3.44 -10 6 12 0.18 7.29 10 -6 12 -5.98 8.71 -10 6 13 -1.27 2.85 10 -6 13 4.16 5.13 10 -6 14 -4.37 3.81 -10 6 14 2.05 5.07 10 -6 15 21.73 11.76 -10 6 15 6.76 3.95 10 -6 16 24.24 9.72 -10 6 16 13.11 8.22 10 -6 17 -11.45 8.53 -10 6 17 4.85 5.10 -10 7 0 2.60 4.36 -10 7 1 104.05 20.84 -10 7 -1 82.99 19.32 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10.76 10 -8 11 44.64 15.78 -10 8 12 11.07 6.34 10 -8 12 19.59 6.06 -10 8 13 7.36 3.40 10 -8 13 15.52 5.32 -10 8 14 0.03 3.27 10 -8 14 9.60 12.65 -10 9 0 45.09 14.83 -10 9 1 19.34 10.40 -10 9 -1 -0.39 5.61 -10 9 -2 8.11 5.95 -10 9 2 -1.46 4.39 -10 9 -3 20.67 10.01 -10 9 3 29.09 10.36 -10 9 -4 10.86 6.30 -10 9 4 49.25 16.19 -10 9 -5 19.98 9.17 -10 9 5 27.16 12.15 -10 9 -6 -4.81 5.00 -10 9 6 -7.62 8.58 -10 9 7 30.54 17.05 -10 9 -7 30.56 10.51 -10 9 8 11.62 6.61 10 -9 8 10.88 6.54 -10 9 -8 5.91 5.26 -10 9 9 2.04 6.52 10 -9 9 17.34 11.20 -10 9 -9 4.26 8.80 -10 9 10 9.49 7.58 10 -9 10 4.81 3.65 -10 9 11 2.42 4.65 10 -9 11 10.87 8.87 -10 10 0 10.04 10.02 -10 10 1 8.61 8.82 -10 10 -1 4.87 6.80 -10 10 -2 2.91 4.12 -10 10 2 17.65 11.33 -10 10 -3 0.56 3.44 -10 10 3 18.63 7.30 -10 10 -4 4.50 5.11 -10 10 4 0.94 3.99 -10 10 -5 8.30 6.67 -10 10 5 1.75 7.68 -10 10 -6 1.24 2.84 -10 10 6 -5.47 3.29 -10 10 -7 1.46 4.20 -10 10 7 -6.40 4.92 11 0 4 31.23 14.25 11 0 5 -0.86 3.09 11 0 6 12.83 6.58 11 0 7 -4.04 7.86 11 0 8 7.50 5.14 11 0 9 -8.37 11.08 11 0 10 39.78 15.19 11 0 11 -1.56 2.86 11 0 12 10.43 10.03 11 0 13 0.71 2.48 11 0 14 34.51 11.82 11 0 15 -2.10 3.27 11 0 16 103.76 23.66 11 0 17 1.41 7.32 11 1 4 15.35 6.92 11 -1 4 8.54 8.29 11 1 5 2.15 7.66 11 -1 5 9.98 10.40 11 1 6 2.61 1.42 11 -1 6 4.15 3.90 11 -1 7 3.94 8.78 11 1 7 -1.42 3.41 11 -1 8 -0.28 6.89 11 1 8 -4.88 6.75 11 -1 9 0.28 6.03 11 1 9 3.43 5.14 11 -1 10 21.75 11.81 11 1 10 11.51 8.05 11 -1 11 9.17 4.14 11 1 11 -2.28 8.61 11 -1 12 7.99 8.17 11 1 12 -2.02 4.17 11 -1 13 20.07 6.88 11 1 13 36.26 15.36 11 -1 14 5.65 5.93 11 1 14 10.30 9.81 11 -1 15 10.37 9.70 11 1 15 3.03 6.66 11 -1 16 17.70 9.29 11 1 16 5.02 2.19 11 -1 17 -5.81 5.05 11 1 17 2.59 7.26 11 -2 4 2.78 2.97 11 -2 5 22.83 10.73 11 -2 6 8.58 10.38 11 -2 7 3.23 5.80 11 -2 8 4.30 7.37 11 -2 9 15.53 9.28 11 -2 10 17.54 8.63 11 -2 11 44.84 13.65 11 -2 12 7.49 6.71 11 -2 13 35.77 12.49 11 -2 14 4.72 6.20 11 -2 15 3.14 7.87 11 -2 16 9.09 8.89 11 -2 17 51.19 17.66 11 -3 5 39.50 14.68 11 -3 6 1.26 5.86 11 -3 7 4.63 5.74 11 -3 8 1.48 1.64 11 -3 9 -3.97 3.57 11 -3 10 16.73 5.01 11 -3 11 -3.43 3.48 11 -3 12 4.81 5.76 11 -3 13 32.64 11.24 11 -3 14 0.87 6.65 11 -3 15 5.55 7.36 11 -3 16 -1.90 8.92 11 -4 5 -1.35 5.24 11 -4 6 -3.98 4.92 11 -4 7 2.72 7.70 11 -4 8 -0.42 7.28 11 -4 9 7.36 8.46 11 -4 10 57.20 16.87 11 -4 11 2.12 1.65 11 -4 12 8.31 10.79 11 -4 13 21.29 14.04 11 -4 14 9.45 6.44 11 -4 15 -1.25 1.15 11 -5 6 13.86 8.60 11 -5 7 4.37 3.48 11 -5 8 16.06 9.96 11 -5 9 -6.37 6.93 11 -5 10 8.76 6.56 11 -5 11 -5.35 5.66 11 -5 12 5.03 3.40 11 -5 13 4.59 6.60 11 -5 14 -5.02 11.63 11 -6 6 0.35 1.65 11 -6 7 0.23 3.27 11 -6 8 4.63 9.50 11 -6 9 10.66 6.84 11 -6 10 6.30 4.30 11 -6 11 -0.48 1.18 11 -6 12 34.41 10.19 11 -6 13 10.48 4.17 11 -7 7 8.68 9.29 11 -7 8 -4.73 4.20 11 -7 9 -6.07 9.19 11 -7 10 -7.40 7.59 -11 7 11 -0.50 8.71 11 -7 11 -7.03 8.59 -11 8 6 9.85 7.91 -11 8 7 -8.23 8.44 -11 8 8 8.81 8.25 11 -8 8 -5.59 8.85 12 0 6 2.51 2.10 12 0 7 -3.54 5.04 12 0 8 72.03 18.29 12 0 9 -3.99 3.27 12 0 10 90.11 23.65 12 0 11 -9.03 10.49 12 0 12 27.84 13.03 12 -1 6 -6.37 9.75 12 -1 7 -3.49 6.72 12 -1 8 8.90 7.96 12 -1 9 5.11 6.42 12 -1 10 8.63 10.71 12 -1 11 8.68 10.91 12 -1 12 -0.27 5.49 12 -2 6 14.71 10.13 12 -2 7 67.86 16.76 12 -2 8 -1.62 7.91 12 -2 9 11.63 9.48 12 -2 10 -1.83 4.58 12 -2 11 53.60 17.74 12 -2 12 4.13 7.44 12 -3 6 14.65 4.88 12 -3 7 4.72 4.56 12 -3 8 13.09 6.48 12 -3 9 -2.20 3.40 12 -3 10 1.56 6.09 12 -3 11 18.64 10.89 12 -4 7 26.66 12.07 12 -4 8 27.33 12.01 12 -4 9 34.78 14.76 12 -4 10 3.66 2.59 12 -5 7 -4.71 3.77 12 -5 8 2.47 8.75 0 0 0 0.00 0.00 TITL 032_280K_SulfamerazineF2_ in Pbca REM Pbca (#61 in standard setting) CELL 0.68890 9.140508 11.692284 22.883767 90.0000 90.0000 90.0000 ZERR 8.00 0.000274 0.000249 0.000429 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z 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 28737