data_300k_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 9.1445(3) _cell_length_b 11.7130(3) _cell_length_c 22.8862(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2451.33(12) _cell_formula_units_Z 8 _cell_measurement_temperature 300 __cell_measurement_reflns_used 6882 _cell_measurement_theta_min 1.7220 _cell_measurement_theta_max 28.4410 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.432 _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 0.264 _shelx_estimated_absorpt_T_min 0.879 _shelx_estimated_absorpt_T_max 0.949 _exptl_absorpt_correction_T_min 0.89500 _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 300 _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 21660 _diffrn_reflns_av_unetI/netI 0.0676 _diffrn_reflns_av_R_equivalents 0.1317 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.725 _diffrn_reflns_theta_max 29.453 _diffrn_reflns_theta_full 24.415 _diffrn_measured_fraction_theta_max 0.972 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.972 _diffrn_reflns_point_group_measured_fraction_full 0.990 _reflns_number_total 3629 _reflns_number_gt 2349 _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 3629 _refine_ls_number_parameters 176 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0971 _refine_ls_R_factor_gt 0.0635 _refine_ls_wR_factor_ref 0.1646 _refine_ls_wR_factor_gt 0.1419 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _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 0.33335(7) 0.34682(5) 0.38981(2) 0.04124(19) Uani 1 1 d . . . . . O2 O 0.1987(2) 0.39707(16) 0.40962(8) 0.0509(5) Uani 1 1 d . . . . . O1 O 0.3433(2) 0.22526(14) 0.38624(8) 0.0547(5) Uani 1 1 d . . . . . N4 N 0.6660(2) 0.42640(19) 0.48530(9) 0.0461(5) Uani 1 1 d . . . . . N3 N 0.6552(2) 0.28659(17) 0.40938(10) 0.0463(5) Uani 1 1 d . . . . . N2 N 0.4519(2) 0.39436(19) 0.43779(10) 0.0449(5) Uani 1 1 d . . . . . N1 N 0.4578(4) 0.5339(3) 0.15589(12) 0.0657(8) Uani 1 1 d . . . . . C1 C 0.3777(3) 0.4048(2) 0.32208(10) 0.0412(5) Uani 1 1 d . . . . . C2 C 0.4496(3) 0.3394(2) 0.28058(12) 0.0543(7) Uani 1 1 d . . . . . H2 H 0.4783 0.2653 0.2896 0.071 Uiso 1 1 calc R U . . . C3 C 0.4786(4) 0.3837(2) 0.22632(12) 0.0593(8) Uani 1 1 d . . . . . H3 H 0.5290 0.3395 0.1992 0.077 Uiso 1 1 calc R U . . . C4 C 0.4343(3) 0.4936(2) 0.21094(11) 0.0487(6) Uani 1 1 d . . . . . C5 C 0.3625(3) 0.5588(2) 0.25368(12) 0.0513(7) Uani 1 1 d . . . . . H5 H 0.3330 0.6328 0.2448 0.067 Uiso 1 1 calc R U . . . C6 C 0.3350(3) 0.5153(2) 0.30855(11) 0.0463(6) Uani 1 1 d . . . . . H6 H 0.2879 0.5599 0.3364 0.060 Uiso 1 1 calc R U . . . C7 C 0.5976(3) 0.3667(2) 0.44341(10) 0.0409(5) Uani 1 1 d . . . . . C8 C 0.8074(3) 0.4018(3) 0.49262(12) 0.0527(7) Uani 1 1 d . . . . . H8 H 0.8599 0.4414 0.5209 0.069 Uiso 1 1 calc R U . . . C9 C 0.8778(3) 0.3212(2) 0.46029(12) 0.0545(7) Uani 1 1 d . . . . . H9 H 0.9764 0.3054 0.4662 0.071 Uiso 1 1 calc R U . . . C10 C 0.7978(3) 0.2633(2) 0.41822(12) 0.0505(6) Uani 1 1 d . . . . . C11 C 0.8658(4) 0.1712(3) 0.38199(16) 0.0738(10) Uani 1 1 d . . . . . H11A H 0.8214 0.0993 0.3914 0.096 Uiso 1 1 calc R U . . . H11B H 0.9687 0.1677 0.3900 0.096 Uiso 1 1 calc R U . . . H11C H 0.8508 0.1877 0.3413 0.096 Uiso 1 1 calc R U . . . H1N2 H 0.420(3) 0.441(2) 0.4573(12) 0.044(8) Uiso 1 1 d . . . . . H1N1 H 0.505(4) 0.492(3) 0.1356(17) 0.073(11) Uiso 1 1 d . . . . . H2N1 H 0.462(5) 0.604(4) 0.1477(19) 0.108(15) 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 0.0424(4) 0.0437(3) 0.0377(3) -0.0035(2) 0.0000(2) -0.0047(3) O2 0.0405(11) 0.0673(12) 0.0450(9) -0.0023(8) 0.0009(8) -0.0033(9) O1 0.0753(15) 0.0390(9) 0.0497(10) -0.0022(7) 0.0002(9) -0.0100(9) N4 0.0421(13) 0.0535(12) 0.0427(11) -0.0054(9) -0.0033(9) 0.0057(10) N3 0.0477(14) 0.0467(11) 0.0445(11) -0.0027(8) 0.0026(9) 0.0073(10) N2 0.0412(13) 0.0488(12) 0.0448(11) -0.0125(9) -0.0034(9) 0.0059(10) N1 0.088(2) 0.0595(16) 0.0497(14) 0.0072(12) 0.0196(13) 0.0033(16) C1 0.0422(14) 0.0425(12) 0.0387(11) -0.0028(9) 0.0016(10) -0.0032(10) C2 0.068(2) 0.0460(14) 0.0486(14) 0.0025(10) 0.0114(13) 0.0116(13) C3 0.074(2) 0.0545(15) 0.0492(15) -0.0034(11) 0.0200(14) 0.0102(14) C4 0.0541(17) 0.0471(13) 0.0450(13) 0.0002(10) 0.0068(12) -0.0065(12) C5 0.0639(19) 0.0374(12) 0.0525(14) 0.0032(10) 0.0066(13) 0.0005(11) C6 0.0522(17) 0.0425(12) 0.0442(12) -0.0065(9) 0.0080(11) -0.0027(11) C7 0.0448(15) 0.0424(12) 0.0357(11) 0.0022(9) 0.0004(10) 0.0045(11) C8 0.0437(17) 0.0645(17) 0.0500(14) 0.0004(12) -0.0074(12) 0.0036(13) C9 0.0463(17) 0.0630(16) 0.0542(16) 0.0086(13) 0.0017(13) 0.0087(13) C10 0.0488(17) 0.0505(14) 0.0522(14) 0.0086(11) 0.0103(12) 0.0096(12) C11 0.072(2) 0.070(2) 0.079(2) -0.0083(16) 0.0172(18) 0.0224(17) _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 1.4291(18) . ? S1 O2 1.4382(19) . ? S1 N2 1.640(2) . ? S1 C1 1.740(2) . ? N4 C8 1.335(3) . ? N4 C7 1.341(3) . ? N3 C7 1.329(3) . ? N3 C10 1.347(3) . ? N2 C7 1.377(3) . ? N2 H1N2 0.77(3) . ? N1 C4 1.363(3) . ? N1 H1N1 0.80(4) . ? N1 H2N1 0.84(5) . ? C1 C2 1.386(3) . ? C1 C6 1.388(3) . ? C2 C3 1.371(4) . ? C2 H2 0.9300 . ? C3 C4 1.395(4) . ? C3 H3 0.9300 . ? C4 C5 1.404(4) . ? C5 C6 1.378(4) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.362(4) . ? C8 H8 0.9300 . ? C9 C10 1.386(4) . ? C9 H9 0.9300 . ? C10 C11 1.495(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 118.72(12) . . ? O1 S1 N2 109.53(12) . . ? O2 S1 N2 102.47(11) . . ? O1 S1 C1 108.83(11) . . ? O2 S1 C1 108.70(12) . . ? N2 S1 C1 108.05(12) . . ? C8 N4 C7 115.4(2) . . ? C7 N3 C10 116.0(2) . . ? C7 N2 S1 128.48(18) . . ? C7 N2 H1N2 119(2) . . ? S1 N2 H1N2 112(2) . . ? C4 N1 H1N1 114(3) . . ? C4 N1 H2N1 123(3) . . ? H1N1 N1 H2N1 116(4) . . ? C2 C1 C6 119.8(2) . . ? C2 C1 S1 120.37(19) . . ? C6 C1 S1 119.81(18) . . ? C3 C2 C1 120.3(2) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C2 C3 C4 121.4(2) . . ? C2 C3 H3 119.3 . . ? C4 C3 H3 119.3 . . ? N1 C4 C3 120.5(3) . . ? N1 C4 C5 121.9(3) . . ? C3 C4 C5 117.5(2) . . ? C6 C5 C4 121.3(2) . . ? C6 C5 H5 119.4 . . ? C4 C5 H5 119.4 . . ? C5 C6 C1 119.8(2) . . ? C5 C6 H6 120.1 . . ? C1 C6 H6 120.1 . . ? N3 C7 N4 127.1(2) . . ? N3 C7 N2 119.6(2) . . ? N4 C7 N2 113.3(2) . . ? N4 C8 C9 122.6(3) . . ? N4 C8 H8 118.7 . . ? C9 C8 H8 118.7 . . ? C8 C9 C10 117.8(3) . . ? C8 C9 H9 121.1 . . ? C10 C9 H9 121.1 . . ? N3 C10 C9 121.1(3) . . ? N3 C10 C11 117.7(3) . . ? C9 C10 C11 121.2(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 . . ? 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 47.5(3) . . . . ? O2 S1 N2 C7 174.4(2) . . . . ? C1 S1 N2 C7 -70.9(3) . . . . ? O1 S1 C1 C2 -16.5(3) . . . . ? O2 S1 C1 C2 -147.1(2) . . . . ? N2 S1 C1 C2 102.4(2) . . . . ? O1 S1 C1 C6 160.6(2) . . . . ? O2 S1 C1 C6 29.9(2) . . . . ? N2 S1 C1 C6 -80.6(2) . . . . ? C6 C1 C2 C3 0.0(5) . . . . ? S1 C1 C2 C3 177.1(2) . . . . ? C1 C2 C3 C4 -1.5(5) . . . . ? C2 C3 C4 N1 -176.8(3) . . . . ? C2 C3 C4 C5 1.9(5) . . . . ? N1 C4 C5 C6 177.7(3) . . . . ? C3 C4 C5 C6 -0.9(4) . . . . ? C4 C5 C6 C1 -0.4(4) . . . . ? C2 C1 C6 C5 0.9(4) . . . . ? S1 C1 C6 C5 -176.2(2) . . . . ? C10 N3 C7 N4 0.0(4) . . . . ? C10 N3 C7 N2 -179.0(2) . . . . ? C8 N4 C7 N3 0.5(4) . . . . ? C8 N4 C7 N2 179.5(2) . . . . ? S1 N2 C7 N3 -4.7(4) . . . . ? S1 N2 C7 N4 176.21(19) . . . . ? C7 N4 C8 C9 -0.5(4) . . . . ? N4 C8 C9 C10 0.1(4) . . . . ? C7 N3 C10 C9 -0.4(4) . . . . ? C7 N3 C10 C11 178.3(3) . . . . ? C8 C9 C10 N3 0.4(4) . . . . ? C8 C9 C10 C11 -178.3(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 2.55 3.445(3) 162.2 8_665 C8 H8 O2 0.93 2.53 3.249(4) 134.5 5_666 C9 H9 O2 0.93 2.64 3.278(4) 126.4 1_655 N2 H1N2 N4 0.77(3) 2.18(3) 2.944(3) 178(3) 5_666 N1 H1N1 O2 0.80(4) 2.33(4) 3.110(4) 164(3) 6_656 N1 H2N1 O1 0.84(5) 2.41(5) 3.043(4) 133(4) 3_655 N1 H2N1 N3 0.84(5) 2.72(5) 3.472(4) 149(4) 3_655 _refine_diff_density_max 0.272 _refine_diff_density_min -0.431 _refine_diff_density_rms 0.071 _shelx_res_file ; 300k_smz-f2_a.res created by SHELXL-2014/7 TITL 300k_smz-f2_a.res in Pbca REM Old TITL 030_300K_SulfamerazineF2_ in Pbca REM SHELXT solution in Pbca REM R1 0.144, Rweak 0.302, Alpha 0.023, Orientation as input REM Formula found by SHELXT: C12 N3 O2 S CELL 0.68890 9.1445 11.7130 22.8862 90.000 90.000 90.000 ZERR 8.000 0.0003 0.0003 0.0005 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 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 ACTA CONF HTAB LIST 4 WGHT 0.046300 1.482700 FVAR 0.52360 S1 5 0.333349 0.346823 0.389814 11.00000 0.04236 0.04371 = 0.03766 -0.00349 0.00003 -0.00474 O2 4 0.198683 0.397072 0.409623 11.00000 0.04047 0.06728 = 0.04499 -0.00227 0.00090 -0.00335 O1 4 0.343332 0.225263 0.386239 11.00000 0.07529 0.03898 = 0.04973 -0.00222 0.00017 -0.01002 N4 3 0.665974 0.426397 0.485300 11.00000 0.04211 0.05352 = 0.04274 -0.00540 -0.00327 0.00571 N3 3 0.655180 0.286591 0.409375 11.00000 0.04771 0.04670 = 0.04446 -0.00273 0.00263 0.00733 N2 3 0.451894 0.394360 0.437787 11.00000 0.04120 0.04880 = 0.04483 -0.01247 -0.00345 0.00593 N1 3 0.457813 0.533948 0.155894 11.00000 0.08793 0.05950 = 0.04971 0.00717 0.01957 0.00328 C1 1 0.377681 0.404784 0.322076 11.00000 0.04224 0.04253 = 0.03869 -0.00275 0.00163 -0.00317 C2 1 0.449591 0.339444 0.280580 11.00000 0.06819 0.04599 = 0.04858 0.00253 0.01141 0.01165 AFIX 43 H2 2 0.478265 0.265313 0.289558 11.00000 -1.30000 AFIX 0 C3 1 0.478642 0.383670 0.226323 11.00000 0.07415 0.05454 = 0.04915 -0.00343 0.01995 0.01023 AFIX 43 H3 2 0.528969 0.339452 0.199216 11.00000 -1.30000 AFIX 0 C4 1 0.434292 0.493576 0.210938 11.00000 0.05407 0.04714 = 0.04498 0.00016 0.00683 -0.00655 C5 1 0.362514 0.558796 0.253684 11.00000 0.06387 0.03745 = 0.05251 0.00317 0.00657 0.00045 AFIX 43 H5 2 0.332994 0.632767 0.244799 11.00000 -1.30000 AFIX 0 C6 1 0.334950 0.515334 0.308552 11.00000 0.05224 0.04246 = 0.04420 -0.00653 0.00800 -0.00270 AFIX 43 H6 2 0.287877 0.559947 0.336412 11.00000 -1.30000 AFIX 0 C7 1 0.597639 0.366745 0.443410 11.00000 0.04477 0.04236 = 0.03570 0.00222 0.00042 0.00447 C8 1 0.807378 0.401808 0.492617 11.00000 0.04372 0.06449 = 0.04996 0.00039 -0.00738 0.00357 AFIX 43 H8 2 0.859885 0.441350 0.520929 11.00000 -1.30000 AFIX 0 C9 1 0.877791 0.321153 0.460287 11.00000 0.04629 0.06302 = 0.05415 0.00857 0.00171 0.00867 AFIX 43 H9 2 0.976352 0.305404 0.466237 11.00000 -1.30000 AFIX 0 C10 1 0.797769 0.263287 0.418217 11.00000 0.04879 0.05049 = 0.05222 0.00864 0.01026 0.00959 C11 1 0.865752 0.171249 0.381994 11.00000 0.07246 0.06993 = 0.07902 -0.00826 0.01717 0.02245 AFIX 137 H11A 2 0.821366 0.099273 0.391378 11.00000 -1.30000 H11B 2 0.968695 0.167655 0.390011 11.00000 -1.30000 H11C 2 0.850841 0.187729 0.341339 11.00000 -1.30000 AFIX 0 H1N2 2 0.419715 0.441251 0.457264 11.00000 0.04368 H1N1 2 0.505418 0.492183 0.135575 11.00000 0.07264 H2N1 2 0.461605 0.604011 0.147659 11.00000 0.10772 HKLF 4 REM 300k_smz-f2_a.res in Pbca REM R1 = 0.0635 for 2349 Fo > 4sig(Fo) and 0.0971 for all 3629 data REM 176 parameters refined using 0 restraints END WGHT 0.0850 0.5529 REM Instructions for potential hydrogen bonds HTAB C6 O1_$1 HTAB C8 O2_$2 HTAB C9 O2_$3 HTAB N2 N4_$2 HTAB N1 O2_$4 HTAB N1 O1_$5 REM Highest difference peak 0.272, deepest hole -0.431, 1-sigma level 0.071 Q1 1 0.7209 0.1405 0.3226 11.00000 0.05 0.27 Q2 1 0.3475 0.5359 0.2787 11.00000 0.05 0.25 Q3 1 0.2328 0.1502 0.3616 11.00000 0.05 0.24 Q4 1 0.2935 0.5790 0.3870 11.00000 0.05 0.24 Q5 1 0.4730 0.2213 0.3576 11.00000 0.05 0.23 Q6 1 1.0271 0.0767 0.4260 11.00000 0.05 0.23 Q7 1 0.6820 0.1251 0.4979 11.00000 0.05 0.23 Q8 1 0.7047 0.2802 0.5114 11.00000 0.05 0.23 Q9 1 0.4725 0.1606 0.3781 11.00000 0.05 0.22 Q10 1 0.4822 0.5648 0.3191 11.00000 0.05 0.21 Q11 1 1.0038 0.3439 0.3885 11.00000 0.05 0.21 Q12 1 0.6756 0.2821 0.2923 11.00000 0.05 0.21 Q13 1 0.3420 0.1841 0.3124 11.00000 0.05 0.20 Q14 1 0.1730 0.5469 0.3647 11.00000 0.05 0.20 Q15 1 0.2263 0.4028 0.4526 11.00000 0.05 0.20 Q16 1 0.2995 0.0773 0.3559 11.00000 0.05 0.20 Q17 1 0.6463 0.3203 0.4250 11.00000 0.05 0.20 Q18 1 0.3407 0.6571 0.2939 11.00000 0.05 0.19 Q19 1 0.4575 0.6362 0.2807 11.00000 0.05 0.19 Q20 1 0.3455 0.5807 0.2491 11.00000 0.05 0.19 Q21 1 0.7285 0.3239 0.3922 11.00000 0.05 0.19 Q22 1 0.5488 0.5187 0.1469 11.00000 0.05 0.19 Q23 1 0.1432 0.3377 0.3380 11.00000 0.05 0.19 Q24 1 0.6749 0.4040 0.5070 11.00000 0.05 0.19 Q25 1 0.3489 0.4469 0.1017 11.00000 0.05 0.18 Q26 1 0.3903 0.7152 0.1727 11.00000 0.05 0.18 Q27 1 0.5222 0.2608 0.3249 11.00000 0.05 0.18 Q28 1 0.9621 0.2019 0.3555 11.00000 0.05 0.18 Q29 1 0.4852 0.5252 0.4371 11.00000 0.05 0.18 Q30 1 0.8311 0.4670 0.5310 11.00000 0.05 0.18 Q31 1 0.5202 0.5456 0.1930 11.00000 0.05 0.18 Q32 1 0.7169 0.3979 0.2795 11.00000 0.05 0.18 ; _shelx_res_checksum 12659 _shelx_hkl_file ; 0 0 -2 601.84 13.53 0 0 -2 535.30 12.54 0 0 -3 -0.24 0.50 0 0 -3 0.97 0.70 0 0 -4 2036.06 35.25 0 0 -4 2812.65 39.62 0 0 -5 -0.25 0.61 0 0 -5 -0.51 1.30 0 0 -6 5734.18 71.77 0 0 -6 5529.14 68.99 0 0 -7 -0.05 0.94 0 0 -7 0.09 0.34 0 0 -8 880.26 32.26 0 0 -8 1022.11 35.44 0 0 -9 0.31 2.90 0 0 -9 0.06 1.29 0 0 -10 4520.82 79.36 0 0 -10 3176.51 71.39 0 0 -11 -0.41 0.22 0 0 -11 -2.38 3.02 0 0 -12 9.92 4.37 0 0 -12 13.23 5.86 0 0 -13 -0.90 3.05 0 0 -13 -0.69 5.34 0 0 -14 803.33 41.97 0 0 -14 453.69 31.62 0 0 -15 0.14 1.98 0 0 -15 -0.81 2.83 0 0 -16 11.95 6.59 0 0 -16 22.48 8.00 0 0 -17 2.42 4.37 0 0 -17 -0.32 4.06 0 0 -18 1366.79 61.05 0 0 -18 894.88 50.48 0 0 -19 2.89 6.77 0 0 -19 1.31 3.94 0 0 -20 93.25 17.14 0 0 -20 79.30 14.85 0 0 -21 3.99 7.60 0 0 -21 -0.98 4.37 0 0 -22 131.58 20.90 0 0 -22 147.32 22.11 0 0 -23 3.47 5.04 0 0 -23 0.14 4.64 0 0 -24 84.67 16.80 0 0 -24 52.60 14.78 0 0 -25 8.26 7.39 0 0 -25 -1.65 3.67 0 0 -26 4.47 8.24 0 0 -26 14.40 7.60 0 0 -27 2.72 9.18 0 0 -27 -2.13 3.04 0 0 -28 20.80 7.77 0 0 -28 21.61 11.09 0 0 -29 0.82 5.91 0 0 -29 0.13 2.76 0 0 -30 136.30 24.77 0 0 -30 87.39 21.32 0 0 -31 -0.75 5.83 0 0 -31 -2.56 6.84 0 0 -32 -8.11 8.71 0 0 -32 -0.82 4.07 0 1 0 1.06 0.62 0 1 0 0.34 0.35 0 1 1 -0.29 0.25 0 1 -1 0.21 0.34 0 1 -1 -0.30 0.51 0 -1 -1 0.09 0.37 0 -1 -2 0.16 0.47 0 1 -2 0.40 0.33 0 1 -2 0.81 0.35 0 -1 -2 -0.34 0.68 0 -1 -3 0.46 0.40 0 1 -3 1.41 1.17 0 1 -3 0.16 0.92 0 -1 -3 -0.34 0.47 0 1 -4 0.03 1.15 0 1 -4 -0.11 1.31 0 -1 -4 0.29 0.82 0 1 -4 -1.19 0.77 0 -1 -4 1.99 1.40 0 1 -5 0.24 1.05 0 -1 -5 -1.18 1.52 0 1 -5 0.38 1.10 0 1 -5 0.03 0.69 0 -1 -5 2.00 0.57 0 1 -6 -1.55 1.37 0 1 -6 -0.09 2.03 0 -1 -6 -0.53 0.15 0 -1 -6 -1.75 1.28 0 1 -7 0.98 1.01 0 -1 -7 1.34 1.48 0 -1 -7 0.85 1.12 0 1 -7 -0.84 2.46 0 1 -8 -0.51 1.60 0 1 -8 -0.92 1.86 0 -1 -8 -0.34 1.24 0 -1 -8 -0.24 1.03 0 -1 -9 -1.28 1.56 0 1 -9 1.09 2.45 0 1 -9 -0.56 0.44 0 -1 -9 -2.16 3.14 0 -1 -10 3.14 3.35 0 1 -10 -1.35 0.69 0 -1 -10 2.71 3.02 0 1 -10 1.18 0.96 0 1 -11 0.19 2.06 0 1 -11 2.39 2.99 0 -1 -11 0.81 2.12 0 -1 -11 -0.03 3.00 0 -1 -12 0.49 1.45 0 1 -12 -0.15 2.36 0 1 -12 -0.61 1.97 0 -1 -12 0.89 2.17 0 -1 -13 0.68 0.62 0 1 -13 2.05 3.10 0 -1 -13 0.01 2.58 0 1 -13 0.99 2.45 0 1 -14 0.18 1.78 0 1 -14 1.67 3.48 0 -1 -14 -1.26 0.75 0 -1 -14 1.91 3.49 0 1 -15 -1.50 4.33 0 1 -15 -2.06 3.63 0 -1 -15 2.00 2.89 0 -1 -15 -0.94 2.21 0 1 -16 0.46 1.91 0 1 -16 0.10 0.91 0 -1 -16 0.71 0.71 0 1 -17 -3.08 4.38 0 1 -17 0.53 1.00 0 -1 -17 -0.48 3.96 0 -1 -17 -1.80 3.51 0 1 -18 -2.24 4.47 0 -1 -18 -0.55 3.37 0 1 -18 2.29 1.85 0 -1 -18 0.79 4.34 0 1 -19 0.10 1.77 0 -1 -19 0.02 0.21 0 -1 -19 0.12 2.74 0 1 -19 -1.32 5.42 0 -1 -20 -6.44 7.32 0 1 -20 -0.19 4.13 0 1 -20 2.73 2.14 0 -1 -20 -3.24 0.60 0 -1 -21 2.15 4.60 0 1 -21 8.06 6.05 0 -1 -21 -0.11 5.42 0 1 -21 2.20 2.03 0 1 -22 5.80 9.84 0 -1 -22 -0.56 2.74 0 -1 -22 0.70 4.90 0 1 -22 3.80 4.58 0 -1 -23 -2.55 4.74 0 -1 -23 -1.09 4.22 0 1 -23 3.30 4.39 0 1 -23 0.86 5.02 0 1 -24 -1.65 4.77 0 -1 -24 8.40 8.43 0 1 -24 -5.12 3.90 0 -1 -24 2.73 7.18 0 -1 -25 -0.99 4.18 0 -1 -25 5.57 6.01 0 1 -25 -1.58 1.44 0 1 -25 -1.96 6.97 0 -1 -26 0.39 1.55 0 1 -26 -3.28 3.32 0 -1 -26 1.39 4.13 0 1 -26 2.19 4.56 0 -1 -27 -0.90 1.87 0 1 -27 -1.68 1.62 0 -1 -27 -2.03 5.97 0 1 -27 5.62 7.01 0 1 -28 6.80 7.13 0 1 -28 1.88 7.67 0 -1 -28 -2.97 4.10 0 -1 -28 -0.50 4.21 0 -1 -29 4.03 6.35 0 1 -29 -3.42 5.49 0 1 -29 0.89 2.40 0 -1 -29 0.03 3.67 0 -1 -30 7.81 7.08 0 1 -30 11.57 8.95 0 1 -30 4.21 1.88 0 -1 -30 -3.80 5.35 0 -1 -31 -5.24 6.18 0 1 -31 10.31 7.55 0 1 -31 5.66 5.62 0 -1 -31 5.98 8.95 0 -1 -32 -1.25 7.54 0 1 -32 -8.99 9.42 0 1 -32 2.06 0.35 0 -1 -32 -10.75 11.39 0 2 0 -0.38 0.68 0 2 0 -0.19 0.44 0 2 -1 6358.83 53.73 0 2 1 5413.26 57.83 0 2 -2 3849.76 47.85 0 -2 -2 3758.56 46.51 0 2 -2 3777.53 52.32 0 2 3 9999.00 84.82 0 -2 -3 9006.48 68.16 0 2 -4 7440.68 80.24 0 2 4 7180.28 74.11 0 2 -4 7253.80 74.16 0 2 -5 7661.55 85.15 0 -2 -5 7709.75 82.49 0 -2 -6 6300.92 80.15 0 2 -6 6549.72 82.18 0 -2 -6 5817.04 81.23 0 2 -6 6048.07 83.68 0 2 -6 5944.05 80.32 0 -2 -7 46.15 7.96 0 -2 -7 47.26 7.72 0 2 -7 34.47 6.48 0 2 -7 58.31 8.78 0 2 -7 46.82 7.20 0 -2 -8 535.36 25.87 0 2 -8 553.81 26.79 0 -2 -8 511.47 27.51 0 2 -9 1402.97 47.54 0 -2 -9 1661.16 51.96 0 2 -9 1196.77 41.32 0 2 -9 1066.97 39.49 0 -2 -9 1414.67 44.45 0 2 -10 708.20 32.75 0 -2 -10 812.70 35.52 0 2 -10 725.38 33.70 0 2 -11 1004.50 41.97 0 2 -11 902.93 39.04 0 -2 -11 923.29 42.01 0 2 -12 413.60 28.72 0 -2 -12 402.71 27.50 0 2 -12 344.75 25.30 0 -2 -13 119.54 16.06 0 2 -13 81.35 12.02 0 -2 -13 85.05 13.23 0 2 -13 116.98 15.13 0 2 -14 507.12 31.97 0 2 -14 527.36 33.55 0 -2 -14 441.53 31.91 0 -2 -15 3.15 4.75 0 2 -15 6.81 6.06 0 2 -15 1.16 3.31 0 -2 -15 4.85 3.56 0 2 -16 56.04 11.13 0 -2 -16 64.81 12.68 0 -2 -16 59.44 12.40 0 2 -16 44.75 11.28 0 2 -17 432.70 32.38 0 -2 -17 392.26 32.77 0 -2 -18 198.66 23.22 0 2 -18 134.51 18.81 0 2 -18 127.40 17.89 0 -2 -18 170.43 22.45 0 -2 -19 499.69 38.28 0 -2 -19 356.59 32.99 0 2 -19 417.60 34.76 0 2 -19 432.99 35.34 0 2 -20 37.08 11.22 0 -2 -20 25.94 9.84 0 2 -20 43.31 10.80 0 -2 -20 24.95 10.66 0 2 -21 74.38 14.49 0 2 -21 47.94 12.19 0 -2 -21 61.34 13.95 0 -2 -21 80.91 16.77 0 2 -22 1.63 5.42 0 -2 -22 0.51 2.28 0 -2 -22 1.58 5.76 0 2 -22 0.58 5.12 0 2 -23 200.00 26.54 0 -2 -23 263.78 30.17 0 2 -23 319.14 34.10 0 -2 -23 173.47 26.21 0 2 -24 -0.40 3.61 0 -2 -24 -2.52 1.46 0 2 -24 3.44 4.89 0 -2 -24 0.09 6.28 0 -2 -25 4.60 4.90 0 2 -25 -2.75 4.55 0 -2 -25 14.80 9.15 0 2 -25 6.79 4.04 0 2 -26 37.48 11.87 0 -2 -26 14.68 9.18 0 -2 -26 49.94 14.90 0 2 -26 42.42 13.91 0 2 -27 0.36 2.52 0 -2 -27 8.25 8.68 0 -2 -27 7.05 5.26 0 2 -27 6.84 5.46 0 -2 -28 4.52 1.33 0 2 -28 5.27 5.81 0 2 -28 3.91 3.37 0 2 -29 44.79 13.93 0 -2 -29 50.56 15.53 0 2 -29 25.72 11.62 0 -2 -29 3.61 5.16 0 2 -30 2.81 3.09 0 2 -30 -2.36 5.37 0 -2 -30 -9.12 9.26 0 -2 -30 -0.21 1.80 0 2 -31 -2.07 6.35 0 2 -31 6.44 6.14 0 -2 -31 4.08 7.13 0 -2 -31 -0.86 4.39 0 -2 -32 7.57 8.57 0 -2 -32 27.67 10.76 0 2 -32 8.81 6.06 0 2 -32 19.45 9.71 0 3 0 1.50 1.56 0 3 0 -0.72 1.04 0 3 1 -0.29 0.88 0 3 -1 -1.40 0.76 0 3 -1 -1.78 1.26 0 -3 -1 0.11 0.98 0 -3 -2 -1.66 1.14 0 3 -2 0.88 1.38 0 3 -2 0.34 2.00 0 -3 -2 0.40 0.54 0 3 2 0.26 0.63 0 3 -3 1.24 1.45 0 3 -3 -0.69 1.34 0 3 3 -0.27 0.97 0 -3 -3 0.09 0.60 0 -3 -3 0.23 0.85 0 -3 -4 0.26 1.17 0 3 -4 0.54 2.01 0 3 4 0.31 0.95 0 3 -4 -0.14 0.13 0 -3 -4 -0.52 0.25 0 -3 -5 0.56 0.88 0 3 5 0.20 0.86 0 3 -5 -2.21 2.59 0 3 -5 -0.73 1.56 0 -3 -5 -1.16 2.29 0 -3 -6 -1.02 1.13 0 3 -6 0.36 0.90 0 3 -6 1.74 1.17 0 -3 -6 0.19 0.16 0 3 6 -1.04 2.82 0 -3 -7 1.52 2.59 0 -3 -7 -0.51 2.31 0 3 -7 -0.45 1.40 0 3 -7 0.09 1.97 0 -3 -8 -1.67 2.71 0 3 -8 -1.06 1.20 0 3 -8 1.78 1.58 0 -3 -8 -0.58 1.76 0 3 -8 -1.17 1.29 0 3 -9 -0.15 0.76 0 3 -9 -1.07 2.17 0 -3 -9 -0.54 1.68 0 3 -9 2.38 1.53 0 -3 -9 2.97 2.74 0 3 -10 -1.32 1.91 0 -3 -10 -1.31 0.49 0 3 -10 2.43 4.29 0 3 -10 2.03 3.08 0 -3 -10 0.56 2.69 0 -3 -11 0.60 0.86 0 -3 -11 6.57 5.29 0 3 -11 2.40 2.44 0 3 -11 2.47 3.24 0 3 -11 0.41 2.36 0 -3 -12 0.88 0.75 0 -3 -12 0.09 2.42 0 3 -12 -2.23 1.14 0 3 -12 3.79 5.07 0 3 -12 0.36 2.21 0 -3 -13 2.44 2.80 0 3 -13 0.96 3.28 0 3 -13 -1.75 3.18 0 -3 -13 -1.15 1.99 0 -3 -14 0.09 2.75 0 3 -14 1.59 2.99 0 3 -14 1.42 2.25 0 -3 -14 -1.45 1.85 0 3 -15 2.42 5.08 0 3 -15 -1.94 1.75 0 -3 -15 1.35 1.60 0 -3 -15 0.92 2.71 0 3 -16 2.64 3.37 0 -3 -16 -0.36 1.79 0 3 -16 2.62 4.23 0 -3 -16 -1.54 4.03 0 -3 -17 -1.46 3.34 0 3 -17 -0.96 2.58 0 3 -17 -4.04 5.20 0 -3 -17 -0.86 4.52 0 3 -18 -0.10 2.90 0 -3 -18 -1.28 3.53 0 -3 -18 1.45 2.84 0 3 -18 0.20 1.13 0 3 -19 -2.39 3.72 0 -3 -19 0.02 1.51 0 -3 -19 0.53 5.66 0 3 -19 2.93 2.22 0 3 -20 -0.76 2.27 0 -3 -20 -0.84 6.76 0 -3 -20 3.02 5.54 0 3 -20 -0.91 5.79 0 -3 -21 4.63 4.88 0 3 -21 -1.81 5.80 0 -3 -21 -3.02 3.08 0 3 -21 3.33 3.70 0 3 -22 0.58 2.57 0 -3 -22 0.90 3.66 0 -3 -22 -4.64 3.45 0 3 -22 -0.43 2.11 0 -3 -23 1.30 6.44 0 -3 -23 2.57 3.07 0 3 -23 -0.94 0.83 0 3 -23 6.51 5.84 0 -3 -24 6.75 6.87 0 3 -24 1.62 4.28 0 3 -24 -0.04 3.28 0 -3 -24 0.69 2.54 0 -3 -25 0.18 2.55 0 3 -25 -3.16 1.33 0 -3 -25 -3.25 5.51 0 3 -25 3.74 1.36 0 3 -26 -1.12 2.85 0 -3 -26 1.15 3.62 0 -3 -26 -1.23 4.75 0 3 -26 0.24 4.89 0 3 -27 4.68 3.19 0 -3 -27 -2.23 4.06 0 3 -27 0.52 4.57 0 -3 -27 -0.16 1.48 0 3 -28 -3.26 6.67 0 -3 -28 -1.67 2.50 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-4.17 2.33 10 5 -7 -2.85 2.60 -10 -5 -7 -3.12 3.52 10 5 -8 33.77 11.71 -10 -5 -8 33.38 12.81 10 5 -9 4.82 3.35 -10 -5 -9 10.16 7.71 10 5 -10 64.06 15.37 -10 -5 -10 79.08 17.59 10 5 -11 -1.64 0.96 -10 -5 -11 2.74 5.71 10 5 -12 8.56 5.86 -10 -5 -12 4.23 5.47 -10 -5 -13 4.67 6.35 10 5 -13 4.78 6.08 -10 -5 -14 26.71 11.35 10 5 -14 12.30 5.52 -10 -5 -15 -4.54 6.29 10 5 -15 2.76 5.20 -10 -5 -16 0.41 6.40 10 5 -16 -4.10 7.16 -10 -5 -17 -1.35 3.60 10 5 -17 1.62 4.64 -10 -5 -18 -1.72 2.38 10 5 -18 14.77 8.22 10 6 0 74.67 15.29 10 6 -1 1.49 2.54 10 6 1 4.42 5.59 10 6 -2 0.54 4.63 10 6 -3 1.60 0.84 10 6 -4 34.93 10.93 10 6 -5 5.20 4.15 -10 -6 -5 12.41 8.27 10 6 -6 2.15 4.99 -10 -6 -6 -0.88 3.03 10 6 -7 -3.06 6.42 -10 -6 -7 0.57 2.52 10 6 -8 15.51 10.28 -10 -6 -8 1.17 1.91 10 6 -9 12.15 8.54 -10 -6 -9 3.73 5.07 10 6 -10 46.71 14.90 -10 -6 -10 58.73 15.88 10 6 -11 -4.22 5.47 -10 -6 -11 -1.13 2.49 10 6 -12 -5.92 5.00 -10 -6 -12 -5.04 7.56 10 6 -13 -3.05 5.23 -10 -6 -13 2.85 1.62 -10 -6 -14 -2.59 0.60 10 6 -14 12.50 9.36 -10 -6 -15 5.55 6.09 10 6 -15 13.63 9.69 -10 -6 -16 2.69 1.48 10 6 -16 -7.28 9.01 -10 -6 -17 -3.75 5.00 10 6 -17 -2.82 5.18 10 7 0 4.81 1.16 10 7 1 51.67 13.80 10 7 -1 85.38 18.28 10 7 -2 9.40 5.01 10 7 2 1.83 2.20 10 7 3 16.85 5.65 10 7 -3 24.76 9.31 10 7 4 5.82 3.46 10 7 -4 2.21 5.11 10 7 5 -2.07 4.18 10 7 -5 1.84 1.03 10 7 -6 -2.72 0.65 -10 -7 -6 0.02 3.71 10 7 -7 22.37 9.26 -10 -7 -7 19.84 7.69 10 7 -8 9.08 8.91 -10 -7 -8 0.79 2.62 10 7 -9 6.90 4.14 -10 -7 -9 -5.38 6.05 10 7 -10 8.20 7.62 -10 -7 -10 1.98 3.88 10 7 -11 41.88 10.84 -10 -7 -11 78.03 19.38 10 7 -12 3.91 3.15 -10 -7 -12 8.87 5.91 10 7 -13 28.59 11.76 -10 -7 -13 4.46 4.43 10 7 -14 -0.99 6.74 -10 -7 -14 -2.23 3.10 10 7 -15 19.75 10.06 -10 -7 -15 9.47 2.95 10 8 0 16.43 8.51 10 8 -1 5.80 5.04 10 8 1 -0.11 5.51 10 8 2 -5.15 6.06 10 8 -2 10.15 7.33 10 8 3 -8.26 10.39 10 8 -3 3.42 1.67 10 8 4 -1.04 2.09 10 8 -4 -0.44 4.66 10 8 5 12.33 8.21 10 8 -5 5.59 7.33 10 8 6 22.72 12.33 10 8 -6 3.35 4.41 10 8 -7 38.41 12.57 10 8 7 21.62 8.88 -10 -8 -7 13.35 5.37 10 8 -8 -2.70 2.25 -10 -8 -8 9.23 9.02 10 8 -9 -0.44 4.32 -10 -8 -9 0.33 6.51 10 8 -10 -2.96 2.35 -10 -8 -10 -3.59 4.98 10 8 -11 24.43 8.39 -10 -8 -11 23.82 10.58 10 8 -12 5.81 7.04 -10 -8 -12 11.97 5.08 10 8 -13 10.07 7.31 -10 -8 -13 7.05 6.08 10 8 -14 0.89 3.59 -10 -8 -14 -1.45 1.25 10 9 0 49.61 15.96 10 9 -1 1.75 4.93 10 9 1 1.06 0.97 10 9 2 4.62 5.59 10 9 -2 -1.73 6.10 10 9 3 16.90 9.15 10 9 -3 23.65 10.07 10 9 4 21.52 10.90 10 9 -4 28.10 11.28 10 9 5 8.06 8.93 10 9 -5 0.69 4.04 10 9 6 -4.66 8.25 10 9 -6 -0.93 2.08 10 9 -7 38.18 12.22 10 9 7 23.33 9.30 10 9 -8 0.69 6.46 -10 -9 -8 9.79 6.41 10 9 8 15.44 8.53 10 9 -9 2.03 5.22 -10 -9 -9 5.16 6.23 10 9 9 0.97 4.72 10 9 -10 20.59 12.02 -10 -9 -10 7.07 4.12 10 9 10 6.77 6.75 10 9 -11 5.88 4.01 -10 -9 -11 12.76 8.67 10 10 0 1.68 2.92 10 10 -1 2.16 1.02 10 10 1 4.23 2.74 10 10 2 -0.15 3.67 10 10 -2 3.37 6.34 10 10 3 5.72 7.99 10 10 -3 11.13 7.86 10 10 4 -0.96 3.96 10 10 -4 0.31 3.14 10 10 5 -1.76 5.38 10 10 -5 1.57 4.68 10 10 6 -1.34 4.98 10 10 -6 -3.95 5.80 10 10 7 6.93 7.03 10 10 -7 0.49 3.95 -11 0 -4 29.70 12.60 -11 0 -5 -4.61 7.36 -11 0 -6 25.07 10.66 -11 0 -7 2.44 4.41 -11 0 -8 5.49 6.36 -11 0 -9 -4.75 3.51 -11 0 -10 23.29 11.33 -11 0 -11 8.70 7.99 -11 0 -12 5.66 6.13 -11 0 -13 -1.97 6.80 -11 0 -14 21.16 12.29 -11 0 -15 3.81 1.40 -11 0 -16 58.83 15.30 -11 0 -17 -0.77 2.69 -11 -1 -4 1.55 2.25 -11 1 -5 1.86 1.20 -11 -1 -5 -1.48 1.05 -11 1 -6 11.15 6.95 -11 -1 -6 14.07 7.11 -11 -1 -7 0.41 5.01 -11 1 -7 9.78 6.21 -11 -1 -8 -2.79 3.27 -11 1 -8 3.40 6.76 -11 -1 -9 -0.74 3.60 -11 1 -9 -5.14 6.19 -11 -1 -10 25.05 10.19 -11 1 -10 12.58 5.62 -11 -1 -11 6.25 5.41 -11 1 -11 -0.86 2.52 -11 -1 -12 1.34 4.63 -11 1 -12 2.34 2.53 -11 -1 -13 15.59 9.92 -11 1 -13 8.17 6.83 -11 -1 -14 12.35 6.25 -11 1 -14 2.46 0.86 -11 -1 -15 2.04 3.18 -11 1 -15 0.65 6.38 -11 -1 -16 6.49 7.92 -11 1 -16 6.33 6.36 -11 -1 -17 -0.45 2.10 -11 1 -17 5.58 4.26 -11 -2 -5 15.64 8.00 -11 -2 -6 1.72 3.03 -11 -2 -7 1.09 3.99 -11 -2 -8 20.08 9.92 -11 -2 -9 19.86 11.22 -11 -2 -10 7.42 4.86 -11 -2 -11 35.32 10.04 -11 -2 -12 4.89 5.52 -11 -2 -13 6.84 4.78 -11 -2 -14 5.76 8.14 -11 -2 -15 1.51 0.80 -11 -2 -16 4.35 7.51 -11 -2 -17 29.36 9.74 -11 -3 -5 11.89 6.75 -11 -3 -6 1.86 5.45 -11 -3 -7 1.42 2.43 -11 -3 -8 3.35 5.53 -11 -3 -9 2.51 4.85 -11 -3 -10 11.94 6.06 -11 -3 -11 -1.92 3.06 -11 -3 -12 -6.85 9.01 -11 -3 -13 15.05 9.02 -11 -3 -14 14.82 10.65 -11 -3 -15 -2.35 6.60 -11 -3 -16 7.30 8.87 -11 -4 -5 2.88 7.94 -11 -4 -6 -8.04 7.54 -11 -4 -7 -1.43 3.89 -11 -4 -8 -0.03 4.90 -11 -4 -9 7.16 6.52 -11 -4 -10 47.51 14.58 -11 -4 -11 14.37 10.28 -11 -4 -12 2.91 4.11 -11 -4 -13 3.65 0.62 -11 -4 -14 13.46 11.46 -11 -4 -15 11.38 5.34 -11 -5 -6 9.50 1.64 -11 -5 -7 1.40 6.75 -11 -5 -8 14.95 8.48 -11 -5 -9 11.83 8.26 -11 -5 -10 -2.02 5.45 -11 -5 -11 2.75 2.37 -11 -5 -12 -8.15 9.99 -11 -5 -13 10.98 8.85 -11 -5 -14 3.23 4.80 -11 -6 -6 5.20 2.73 -11 -6 -7 3.40 7.65 -11 -6 -8 4.74 4.99 -11 -6 -9 10.65 6.84 -11 -6 -10 7.58 7.91 -11 -6 -11 -7.53 9.72 -11 -6 -12 58.47 16.43 -11 -6 -13 6.62 10.62 -11 -7 -7 6.47 5.28 -11 -7 -8 -5.05 6.62 -11 -7 -9 6.21 5.88 11 7 -10 2.43 8.26 -11 -7 -10 0.74 5.59 11 7 -11 -2.85 2.92 -11 -7 -11 -0.71 4.64 11 8 -6 14.53 9.68 11 8 -7 -0.97 5.24 11 8 -8 -0.37 3.11 -11 -8 -8 -0.11 4.27 -12 0 -6 -5.33 4.61 -12 0 -7 2.21 5.59 -12 0 -8 52.51 14.67 -12 0 -9 2.97 5.02 -12 0 -10 56.36 16.41 -12 0 -11 12.88 10.51 -12 0 -12 27.35 8.68 -12 -1 -6 1.02 4.76 -12 -1 -7 -1.21 2.09 -12 -1 -8 5.74 8.91 -12 -1 -9 0.99 4.73 -12 -1 -10 -4.98 7.89 -12 -1 -11 14.50 9.89 -12 -1 -12 8.27 3.96 -12 -2 -6 13.68 11.53 -12 -2 -7 43.32 13.36 -12 -2 -8 -4.49 4.66 -12 -2 -9 12.75 9.81 -12 -2 -10 4.51 2.67 -12 -2 -11 37.92 14.30 -12 -2 -12 3.75 5.37 -12 -3 -7 5.15 7.12 -12 -3 -8 23.94 11.40 -12 -3 -9 0.89 3.46 -12 -3 -10 -6.70 9.63 -12 -3 -11 0.41 6.20 -12 -4 -7 24.91 12.18 -12 -4 -8 17.63 7.79 -12 -4 -9 27.27 12.64 -12 -4 -10 6.14 5.78 -12 -5 -7 -2.47 0.68 -12 -5 -8 10.89 8.75 0 0 0 0.00 0.00 TITL 030_300K_SulfamerazineF2_ in Pbca REM Pbca (#61 in standard setting) CELL 0.68890 9.144500 11.712987 22.886223 90.0000 90.0000 90.0000 ZERR 8.00 0.000299 0.000277 0.000478 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 25075