data_smz_fiilt200_a _audit_creation_method SHELXL-2014/6 _chemical_name_systematic ' 4-amino-N-(4-methylpyrimidin-2-yl) ' _chemical_name_common ' Sulfamerazine ' _chemical_melting_point ? _chemical_formula_moiety 'C11 H12 N4 O2 S' _chemical_formula_sum 'C11 H12 N4 O2 S' _chemical_formula_weight 352.41 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 9.0907(3) _cell_length_b 11.5779(4) _cell_length_c 22.8104(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2400.82(14) _cell_formula_units_Z 6 _cell_measurement_temperature 199.0(1) _cell_measurement_reflns_used 6858 _cell_measurement_theta_min 3.9020 _cell_measurement_theta_max 29.1960 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.462 _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 0.270 _shelx_estimated_absorpt_T_min 0.877 _shelx_estimated_absorpt_T_max 0.948 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.97965 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; crysalispro, agilent technologies, version 1.171.37.31 (release 14-01-2014 crysalis171 .net) (compiled jan 14 2014,18:38:05) empirical absorption correction using spherical harmonics, implemented in scale3 abspack scaling algorithm. ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 199.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.1048 _diffrn_reflns_number 21745 _diffrn_reflns_av_unetI/netI 0.0194 _diffrn_reflns_av_R_equivalents 0.0256 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.363 _diffrn_reflns_theta_max 29.250 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.925 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.925 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.925 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 3028 _reflns_number_gt 2567 _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 ; 'Mon Dec 01 17:40:52 2014' ; _computing_cell_refinement ; 'Mon Dec 01 17:40:52 2014' ; _computing_data_reduction ; 'Mon Dec 01 17:40:52 2014' ; _computing_structure_solution 'SHELXT' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics 'OSCAIL' _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0463P)^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 3028 _refine_ls_number_parameters 176 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_ref 0.1017 _refine_ls_wR_factor_gt 0.0954 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _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 0.33193(4) 0.34616(3) 0.38967(2) 0.02381(12) Uani 1 1 d . . . . . O2 O 0.19677(12) 0.39709(11) 0.40959(5) 0.0302(3) Uani 1 1 d . . . . . O1 O 0.34201(14) 0.22324(10) 0.38642(5) 0.0331(3) Uani 1 1 d . . . . . N4 N 0.66656(14) 0.42616(12) 0.48539(6) 0.0270(3) Uani 1 1 d . . . . . N3 N 0.65595(15) 0.28506(12) 0.40887(6) 0.0282(3) Uani 1 1 d . . . . . N2 N 0.45121(14) 0.39511(12) 0.43728(6) 0.0261(3) Uani 1 1 d . . . . . N1 N 0.45483(19) 0.53264(16) 0.15456(7) 0.0386(4) Uani 1 1 d . . . . . C1 C 0.37512(17) 0.40371(13) 0.32153(7) 0.0245(3) Uani 1 1 d . . . . . C2 C 0.4482(2) 0.33689(15) 0.28024(7) 0.0334(4) Uani 1 1 d . . . . . H2 H 0.4776 0.2622 0.2896 0.043 Uiso 1 1 calc R U . . . C3 C 0.4773(2) 0.38134(15) 0.22555(8) 0.0349(4) Uani 1 1 d . . . . . H3 H 0.5280 0.3366 0.1984 0.045 Uiso 1 1 calc R U . . . C4 C 0.43177(18) 0.49277(14) 0.21006(7) 0.0294(3) Uani 1 1 d . . . . . C5 C 0.35832(19) 0.55930(14) 0.25244(8) 0.0305(3) Uani 1 1 d . . . . . H5 H 0.3276 0.6337 0.2432 0.040 Uiso 1 1 calc R U . . . C6 C 0.33124(17) 0.51543(14) 0.30763(7) 0.0276(3) Uani 1 1 d . . . . . H6 H 0.2837 0.5606 0.3355 0.036 Uiso 1 1 calc R U . . . C7 C 0.59812(17) 0.36598(13) 0.44323(6) 0.0238(3) Uani 1 1 d . . . . . C8 C 0.80851(18) 0.40067(16) 0.49291(7) 0.0319(4) Uani 1 1 d . . . . . H8 H 0.8612 0.4402 0.5215 0.041 Uiso 1 1 calc R U . . . C9 C 0.87985(18) 0.31877(16) 0.46025(7) 0.0329(4) Uani 1 1 d . . . . . H9 H 0.9789 0.3025 0.4663 0.043 Uiso 1 1 calc R U . . . C10 C 0.79926(19) 0.26120(15) 0.41801(7) 0.0305(3) Uani 1 1 d . . . . . C11 C 0.8669(2) 0.16808(18) 0.38152(9) 0.0436(5) Uani 1 1 d . . . . . H11A H 0.8209 0.0956 0.3905 0.057 Uiso 1 1 calc R U . . . H11B H 0.9702 0.1633 0.3899 0.057 Uiso 1 1 calc R U . . . H11C H 0.8530 0.1856 0.3408 0.057 Uiso 1 1 calc R U . . . H1N2 H 0.419(2) 0.4464(19) 0.4594(10) 0.041(6) Uiso 1 1 d . . . . . H1N1 H 0.516(3) 0.493(2) 0.1341(11) 0.052(7) Uiso 1 1 d . . . . . H2N1 H 0.448(3) 0.606(2) 0.1464(11) 0.059(7) 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 0.0243(2) 0.0252(2) 0.02195(19) -0.00194(14) -0.00060(13) -0.00311(13) O2 0.0226(5) 0.0413(7) 0.0267(6) -0.0019(5) 0.0008(4) -0.0023(5) O1 0.0436(7) 0.0247(6) 0.0311(6) -0.0016(5) -0.0007(5) -0.0070(5) N4 0.0238(6) 0.0318(7) 0.0254(7) -0.0020(5) -0.0015(5) 0.0018(5) N3 0.0293(7) 0.0282(7) 0.0272(7) -0.0007(5) 0.0023(5) 0.0039(5) N2 0.0238(6) 0.0290(7) 0.0256(7) -0.0085(5) -0.0029(5) 0.0036(5) N1 0.0503(10) 0.0347(9) 0.0308(8) 0.0048(6) 0.0123(7) 0.0025(7) C1 0.0260(7) 0.0255(7) 0.0221(7) -0.0018(6) -0.0001(6) -0.0017(6) C2 0.0407(10) 0.0278(8) 0.0317(9) -0.0004(7) 0.0056(7) 0.0088(7) C3 0.0429(10) 0.0317(9) 0.0301(8) -0.0031(7) 0.0117(7) 0.0063(7) C4 0.0306(8) 0.0300(8) 0.0276(8) 0.0000(6) 0.0042(6) -0.0036(6) C5 0.0365(9) 0.0229(7) 0.0321(8) 0.0001(6) 0.0044(7) 0.0005(6) C6 0.0304(8) 0.0239(7) 0.0284(8) -0.0048(6) 0.0053(6) -0.0006(6) C7 0.0248(7) 0.0247(7) 0.0217(7) 0.0027(6) 0.0005(6) 0.0005(6) C8 0.0267(8) 0.0405(10) 0.0286(8) 0.0013(7) -0.0032(6) 0.0004(7) C9 0.0241(8) 0.0429(10) 0.0316(9) 0.0077(7) 0.0017(6) 0.0063(7) C10 0.0312(8) 0.0294(8) 0.0309(8) 0.0066(7) 0.0073(7) 0.0065(6) C11 0.0408(10) 0.0418(11) 0.0483(11) -0.0033(8) 0.0103(9) 0.0136(8) _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 1.4280(12) . ? S1 O2 1.4366(12) . ? S1 N2 1.6360(13) . ? S1 C1 1.7360(16) . ? N4 C8 1.335(2) . ? N4 C7 1.341(2) . ? N3 C7 1.330(2) . ? N3 C10 1.348(2) . ? N2 C7 1.3841(19) . ? N2 H1N2 0.83(2) . ? N1 C4 1.364(2) . ? N1 H1N1 0.86(3) . ? N1 H2N1 0.87(3) . ? C1 C2 1.388(2) . ? C1 C6 1.390(2) . ? C2 C3 1.375(2) . ? C2 H2 0.9300 . ? C3 C4 1.400(2) . ? C3 H3 0.9300 . ? C4 C5 1.405(2) . ? C5 C6 1.380(2) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.369(2) . ? C8 H8 0.9300 . ? C9 C10 1.382(3) . ? C9 H9 0.9300 . ? C10 C11 1.494(2) . ? 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 118.71(7) . . ? O1 S1 N2 109.70(7) . . ? O2 S1 N2 102.40(7) . . ? O1 S1 C1 108.76(7) . . ? O2 S1 C1 108.61(7) . . ? N2 S1 C1 108.15(7) . . ? C8 N4 C7 115.21(14) . . ? C7 N3 C10 115.81(15) . . ? C7 N2 S1 128.33(11) . . ? C7 N2 H1N2 117.3(16) . . ? S1 N2 H1N2 114.3(16) . . ? C4 N1 H1N1 115.1(16) . . ? C4 N1 H2N1 121.0(17) . . ? H1N1 N1 H2N1 117(2) . . ? C2 C1 C6 120.07(15) . . ? C2 C1 S1 120.12(13) . . ? C6 C1 S1 119.77(12) . . ? C3 C2 C1 119.93(16) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 121.13(15) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? N1 C4 C5 121.75(16) . . ? N1 C4 C3 120.05(16) . . ? C5 C4 C3 118.17(15) . . ? C6 C5 C4 120.72(15) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C5 C6 C1 119.97(14) . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? N3 C7 N4 127.26(14) . . ? N3 C7 N2 119.69(14) . . ? N4 C7 N2 113.05(13) . . ? N4 C8 C9 122.76(16) . . ? N4 C8 H8 118.6 . . ? C9 C8 H8 118.6 . . ? C8 C9 C10 117.54(16) . . ? C8 C9 H9 121.2 . . ? C10 C9 H9 121.2 . . ? N3 C10 C9 121.42(15) . . ? N3 C10 C11 117.35(17) . . ? C9 C10 C11 121.22(16) . . ? 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 46.47(16) . . . . ? O2 S1 N2 C7 173.41(14) . . . . ? C1 S1 N2 C7 -72.02(16) . . . . ? O1 S1 C1 C2 -17.16(16) . . . . ? O2 S1 C1 C2 -147.67(14) . . . . ? N2 S1 C1 C2 101.92(15) . . . . ? O1 S1 C1 C6 160.37(13) . . . . ? O2 S1 C1 C6 29.86(15) . . . . ? N2 S1 C1 C6 -80.56(14) . . . . ? C6 C1 C2 C3 0.0(3) . . . . ? S1 C1 C2 C3 177.53(14) . . . . ? C1 C2 C3 C4 -1.3(3) . . . . ? C2 C3 C4 N1 -176.46(18) . . . . ? C2 C3 C4 C5 1.4(3) . . . . ? N1 C4 C5 C6 177.47(16) . . . . ? C3 C4 C5 C6 -0.4(3) . . . . ? C4 C5 C6 C1 -0.8(3) . . . . ? C2 C1 C6 C5 1.0(2) . . . . ? S1 C1 C6 C5 -176.50(13) . . . . ? C10 N3 C7 N4 0.3(2) . . . . ? C10 N3 C7 N2 -179.33(14) . . . . ? C8 N4 C7 N3 0.1(2) . . . . ? C8 N4 C7 N2 179.74(14) . . . . ? S1 N2 C7 N3 -3.0(2) . . . . ? S1 N2 C7 N4 177.27(12) . . . . ? C7 N4 C8 C9 -0.2(2) . . . . ? N4 C8 C9 C10 0.0(3) . . . . ? C7 N3 C10 C9 -0.6(2) . . . . ? C7 N3 C10 C11 178.11(15) . . . . ? C8 C9 C10 N3 0.4(3) . . . . ? C8 C9 C10 C11 -178.19(17) . . . . ? _refine_diff_density_max 0.353 _refine_diff_density_min -0.392 _refine_diff_density_rms 0.048 _shelxl_version_number 2014/6 _shelx_res_file ; TITL smz_fiilt200_a.res in Pbca REM Old TITL smz_fiilt200 in Pbca REM SHELXT solution in Pbca REM R1 0.106, Rweak 0.394, Alpha 0.022, Orientation as input REM Formula found by SHELXT: C12 N3 O2 S CELL 0.71073 9.0907 11.5779 22.8104 90.000 90.000 90.000 ZERR 6.000 0.0003 0.0004 0.0007 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 HTAB LIST 4 WGHT 0.046300 1.482700 FVAR 0.55343 S1 5 0.331930 0.346158 0.389667 11.00000 0.02432 0.02515 = 0.02195 -0.00194 -0.00060 -0.00311 O2 4 0.196771 0.397087 0.409586 11.00000 0.02259 0.04130 = 0.02671 -0.00191 0.00081 -0.00230 O1 4 0.342007 0.223243 0.386423 11.00000 0.04358 0.02469 = 0.03106 -0.00163 -0.00066 -0.00698 N4 3 0.666564 0.426163 0.485386 11.00000 0.02381 0.03176 = 0.02544 -0.00202 -0.00152 0.00185 N3 3 0.655946 0.285057 0.408874 11.00000 0.02926 0.02824 = 0.02724 -0.00069 0.00231 0.00392 N2 3 0.451205 0.395106 0.437279 11.00000 0.02375 0.02904 = 0.02557 -0.00851 -0.00294 0.00362 N1 3 0.454828 0.532640 0.154556 11.00000 0.05028 0.03466 = 0.03077 0.00479 0.01233 0.00251 C1 1 0.375116 0.403705 0.321530 11.00000 0.02600 0.02548 = 0.02214 -0.00178 -0.00011 -0.00173 C2 1 0.448240 0.336892 0.280239 11.00000 0.04071 0.02780 = 0.03170 -0.00038 0.00564 0.00877 AFIX 43 H2 2 0.477555 0.262157 0.289558 11.00000 -1.30000 AFIX 0 C3 1 0.477272 0.381338 0.225548 11.00000 0.04287 0.03168 = 0.03011 -0.00306 0.01175 0.00627 AFIX 43 H3 2 0.528002 0.336614 0.198378 11.00000 -1.30000 AFIX 0 C4 1 0.431774 0.492765 0.210061 11.00000 0.03063 0.03003 = 0.02760 -0.00003 0.00417 -0.00356 C5 1 0.358324 0.559298 0.252440 11.00000 0.03649 0.02292 = 0.03206 0.00009 0.00444 0.00054 AFIX 43 H5 2 0.327627 0.633724 0.243191 11.00000 -1.30000 AFIX 0 C6 1 0.331238 0.515428 0.307626 11.00000 0.03044 0.02395 = 0.02837 -0.00485 0.00529 -0.00060 AFIX 43 H6 2 0.283651 0.560566 0.335513 11.00000 -1.30000 AFIX 0 C7 1 0.598117 0.365981 0.443227 11.00000 0.02482 0.02473 = 0.02172 0.00274 0.00047 0.00045 C8 1 0.808515 0.400669 0.492907 11.00000 0.02666 0.04050 = 0.02859 0.00132 -0.00317 0.00036 AFIX 43 H8 2 0.861170 0.440199 0.521531 11.00000 -1.30000 AFIX 0 C9 1 0.879850 0.318774 0.460254 11.00000 0.02414 0.04292 = 0.03156 0.00774 0.00173 0.00627 AFIX 43 H9 2 0.978880 0.302491 0.466281 11.00000 -1.30000 AFIX 0 C10 1 0.799257 0.261199 0.418006 11.00000 0.03115 0.02936 = 0.03086 0.00655 0.00729 0.00646 C11 1 0.866890 0.168083 0.381518 11.00000 0.04079 0.04184 = 0.04828 -0.00333 0.01034 0.01361 AFIX 137 H11A 2 0.820923 0.095554 0.390483 11.00000 -1.30000 H11B 2 0.970210 0.163322 0.389878 11.00000 -1.30000 H11C 2 0.852986 0.185554 0.340751 11.00000 -1.30000 AFIX 0 H1N2 2 0.418548 0.446431 0.459353 11.00000 0.04148 H1N1 2 0.515592 0.493101 0.134089 11.00000 0.05150 H2N1 2 0.447609 0.606157 0.146414 11.00000 0.05927 HKLF 4 REM smz_fiilt200_a.res in Pbca REM R1 = 0.0373 for 2567 Fo > 4sig(Fo) and 0.0465 for all 3028 data REM 176 parameters refined using 0 restraints END WGHT 0.0392 1.3858 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 REM Highest difference peak 0.353, deepest hole -0.392, 1-sigma level 0.048 Q1 1 0.3524 0.3802 0.3520 11.00000 0.05 0.35 Q2 1 0.3711 0.4585 0.3217 11.00000 0.05 0.24 Q3 1 0.6344 0.3824 0.4709 11.00000 0.05 0.24 Q4 1 0.3809 0.5477 0.2855 11.00000 0.05 0.23 Q5 1 0.3877 0.5179 0.2310 11.00000 0.05 0.22 Q6 1 0.4485 0.4388 0.2190 11.00000 0.05 0.22 Q7 1 0.2252 0.3621 0.3918 11.00000 0.05 0.21 Q8 1 0.6352 0.3370 0.4162 11.00000 0.05 0.21 Q9 1 0.4478 0.3586 0.2536 11.00000 0.05 0.21 Q10 1 0.8340 0.2721 0.4451 11.00000 0.05 0.20 Q11 1 0.3999 0.3595 0.4181 11.00000 0.05 0.20 Q12 1 0.7234 0.2687 0.4206 11.00000 0.05 0.20 Q13 1 0.6351 0.2844 0.3752 11.00000 0.05 0.18 Q14 1 0.6195 0.3000 0.4384 11.00000 0.05 0.18 Q15 1 0.3610 0.2716 0.3911 11.00000 0.05 0.18 Q16 1 0.4213 0.5074 0.1842 11.00000 0.05 0.18 Q17 1 0.8251 0.2037 0.4082 11.00000 0.05 0.17 Q18 1 0.3792 0.3642 0.2947 11.00000 0.05 0.17 Q19 1 0.7513 0.4330 0.4777 11.00000 0.05 0.17 Q20 1 0.8352 0.3346 0.4796 11.00000 0.05 0.16 Q21 1 0.2542 0.3603 0.4176 11.00000 0.05 0.16 Q22 1 0.8586 0.4727 0.5174 11.00000 0.05 0.16 Q23 1 0.1620 0.3930 0.4102 11.00000 0.05 0.15 Q24 1 0.5786 0.3750 0.2020 11.00000 0.05 0.15 Q25 1 0.8472 0.3769 0.4630 11.00000 0.05 0.15 Q26 1 0.2174 0.3997 0.4413 11.00000 0.05 0.14 Q27 1 0.6606 0.4841 0.4799 11.00000 0.05 0.14 Q28 1 0.4286 0.2513 0.2812 11.00000 0.05 0.13 Q29 1 0.6201 0.4414 0.5133 11.00000 0.05 0.13 Q30 1 0.2652 0.4148 0.3991 11.00000 0.05 0.13 Q31 1 0.1577 0.3997 0.3722 11.00000 0.05 0.13 Q32 1 0.2247 0.4530 0.4036 11.00000 0.05 0.13 ; _shelx_res_checksum 30547 _shelx_hkl_file ; 0 0 4 2434.61 16.90 0 0 5 8.03 2.75 0 0 5 8.21 1.71 0 0 6 7545.94 33.55 0 0 -6 7351.97 35.59 0 0 6 7518.15 36.26 0 0 7 22.20 3.82 0 0 7 17.40 1.41 0 0 7 14.27 2.63 0 0 7 17.27 2.71 0 0 8 1159.28 15.32 0 0 8 1217.65 16.72 0 0 8 1164.84 16.51 0 0 -8 1180.48 16.49 0 0 -9 15.21 3.80 0 0 9 9.51 2.41 0 0 9 19.92 3.57 0 0 9 9.30 2.49 0 0 10 5750.48 40.46 0 0 10 5626.05 37.93 0 0 -10 5580.66 40.58 0 0 10 5763.97 40.81 0 0 11 83.43 5.52 0 0 11 79.72 5.62 0 0 11 86.16 6.75 0 0 12 1.92 1.43 0 0 -12 0.20 1.44 0 0 13 3.36 1.97 0 0 -13 5.70 2.53 0 0 -14 873.98 19.14 0 0 14 857.85 17.65 0 0 -15 21.13 4.40 0 0 15 24.17 3.73 0 0 16 15.91 3.01 0 0 -16 20.43 3.69 0 0 -17 8.43 3.94 0 0 17 5.09 3.29 0 0 18 1489.69 26.72 0 0 -18 1485.25 28.93 0 0 19 43.42 5.68 0 0 -19 65.49 7.02 0 0 20 166.17 9.69 0 0 -20 166.97 10.39 0 0 -21 8.33 3.21 0 0 21 3.85 2.38 0 0 21 3.06 3.21 0 0 22 244.27 14.72 0 0 -22 239.99 13.18 0 0 22 232.55 12.04 0 0 -23 9.10 3.47 0 0 23 7.78 3.90 0 0 23 4.88 2.75 0 0 24 87.66 7.81 0 0 24 80.29 9.21 0 0 -24 87.83 8.52 0 0 -25 1.42 2.35 0 0 25 -2.19 3.84 0 0 26 52.61 7.96 0 0 -26 60.23 7.39 0 0 27 0.03 3.77 0 0 -27 6.30 3.58 0 0 -28 65.60 8.54 0 0 28 65.50 9.39 0 1 -4 0.86 0.74 0 1 4 0.14 0.87 0 -1 -4 0.25 0.83 0 -1 4 0.93 0.96 0 1 4 2.43 1.10 0 1 4 1.29 0.85 0 -1 -4 -0.35 1.13 0 -1 4 1.25 0.77 0 -1 -5 0.16 0.99 0 1 -5 0.53 0.81 0 -1 5 -2.25 1.73 0 -1 -5 3.20 1.10 0 1 5 1.44 0.86 0 1 5 0.23 1.31 0 -1 5 3.11 1.14 0 1 -5 -0.84 1.23 0 -1 5 1.87 1.14 0 1 5 -0.46 1.07 0 1 -6 0.79 0.98 0 1 -6 1.71 1.26 0 -1 -6 0.77 1.18 0 1 6 1.50 1.61 0 -1 6 0.31 0.94 0 -1 6 2.14 1.02 0 1 6 -1.64 1.04 0 -1 7 3.10 1.21 0 -1 7 0.75 1.12 0 -1 -7 1.10 1.16 0 1 7 -0.78 1.05 0 1 -7 1.84 1.29 0 1 7 0.85 1.73 0 1 8 -0.31 1.55 0 1 8 0.32 1.03 0 -1 -8 0.62 1.25 0 1 -8 0.07 0.44 0 -1 8 2.28 1.18 0 -1 8 0.58 0.94 0 1 -8 0.04 1.23 0 1 9 0.33 1.22 0 -1 -9 0.59 0.47 0 -1 -9 1.05 1.27 0 1 -9 0.35 0.43 0 -1 9 0.63 0.93 0 1 -9 0.95 1.38 0 -1 9 0.67 1.01 0 1 9 -0.81 1.52 0 -1 -10 0.10 0.38 0 1 10 0.07 1.56 0 -1 10 1.30 1.15 0 1 -10 0.34 0.42 0 1 10 0.62 0.97 0 1 -10 -0.21 1.53 0 -1 -10 -0.58 1.28 0 -1 10 0.37 1.24 0 -1 10 1.10 0.78 0 -1 11 1.59 0.75 0 -1 -11 1.03 0.56 0 1 -11 -0.38 1.77 0 -1 -11 2.35 1.88 0 1 11 1.66 1.86 0 -1 11 1.82 1.16 0 -1 11 2.97 1.27 0 1 11 -0.46 1.16 0 1 12 -0.37 0.53 0 1 12 3.51 2.07 0 -1 12 -1.25 1.23 0 -1 12 -0.92 1.49 0 -1 12 0.09 0.62 0 -1 -12 3.51 1.94 0 1 -12 0.58 1.69 0 1 13 -0.01 0.50 0 1 -13 -0.58 1.58 0 -1 -13 2.06 1.94 0 1 13 0.87 1.74 0 -1 13 -0.55 1.80 0 -1 13 -0.21 0.56 0 1 14 0.42 0.55 0 1 -14 0.34 1.75 0 -1 -14 -2.83 2.13 0 1 14 -1.27 1.85 0 -1 14 -1.34 1.77 0 -1 15 -1.93 2.74 0 1 15 1.33 0.63 0 1 -15 -0.96 2.23 0 1 15 1.03 1.90 0 -1 -15 0.12 1.75 0 -1 15 0.38 1.50 0 1 16 -0.75 2.51 0 -1 16 -3.90 3.18 0 -1 16 0.42 1.69 0 -1 -16 -0.38 1.72 0 1 -16 1.89 2.33 0 -1 -17 1.97 2.05 0 1 17 -0.88 2.43 0 -1 17 -5.32 3.71 0 -1 17 2.34 1.94 0 1 -17 0.56 2.24 0 -1 18 -1.23 2.89 0 1 -18 1.94 2.28 0 -1 -18 -1.07 2.09 0 -1 18 4.91 2.18 0 1 18 -4.57 3.39 0 -1 19 -0.33 1.85 0 -1 -19 -0.74 2.02 0 -1 19 -1.93 3.79 0 1 19 -1.43 3.20 0 1 -19 0.73 2.36 0 -1 20 -2.68 2.66 0 1 -20 2.12 2.44 0 -1 -20 -2.05 2.10 0 -1 20 -2.88 3.80 0 1 20 -9.09 3.81 0 -1 -21 -0.77 2.46 0 -1 21 0.26 2.50 0 1 -21 -1.44 2.68 0 1 21 -3.03 2.84 0 -1 21 -3.19 4.03 0 -1 22 -1.40 2.74 0 1 -22 2.90 2.64 0 1 22 -3.47 3.04 0 -1 -22 -2.94 2.33 0 -1 22 0.04 2.52 0 -1 23 -4.16 3.40 0 -1 -23 -1.63 2.94 0 -1 23 -0.92 2.55 0 1 23 0.14 2.57 0 1 -23 -6.87 3.04 0 1 24 0.98 2.69 0 1 -24 -1.64 2.45 0 -1 24 5.05 3.54 0 -1 -24 3.69 2.63 0 -1 -25 -0.91 2.69 0 -1 25 -8.28 4.67 0 1 25 -4.24 3.88 0 1 -25 2.54 2.92 0 1 25 -2.00 2.66 0 1 26 -7.17 5.40 0 1 -26 -0.49 2.38 0 -1 -26 0.39 2.78 0 -1 26 -6.22 4.96 0 -1 -27 -2.55 2.67 0 -1 27 -10.34 5.66 0 1 -27 -0.30 2.45 0 1 27 -3.40 4.28 0 1 -28 -1.26 2.90 0 -1 28 -3.94 4.34 0 -1 -28 -0.58 2.63 0 1 28 -5.18 4.66 0 1 -29 0.05 2.38 0 -2 0 9.22 1.37 0 -2 0 7.18 1.26 0 -2 -1 8033.29 33.63 0 2 1 8220.72 34.13 0 2 -2 4311.72 25.20 0 2 2 4350.20 26.11 0 -2 2 4286.24 25.52 0 -2 -2 4261.98 25.77 0 -2 -2 4245.57 26.35 0 2 2 4304.86 25.45 0 2 -2 4282.07 21.64 0 2 -3 9540.08 35.22 0 2 3 9808.30 41.86 0 2 3 9727.15 39.78 0 -2 -3 9999.00 42.03 0 2 -3 9975.21 39.64 0 -2 3 9648.89 35.12 0 -2 3 9384.09 39.12 0 -2 -3 9455.55 39.85 0 -2 -3 9675.36 42.12 0 2 -4 7619.28 38.06 0 2 4 7796.25 37.30 0 -2 4 7907.59 34.97 0 2 4 7720.47 39.83 0 2 4 7807.19 37.49 0 -2 -4 7866.51 39.83 0 2 -4 7958.12 37.08 0 2 -4 7822.83 35.13 0 2 4 7991.38 40.15 0 -2 -4 7688.94 40.02 0 -2 4 7815.16 37.10 0 -2 5 8622.00 40.77 0 2 5 8259.90 40.07 0 2 -5 8318.00 39.32 0 2 5 8499.68 43.85 0 2 -5 8197.97 41.48 0 -2 5 8177.20 38.64 0 -2 -5 8161.20 42.75 0 2 5 8481.91 43.67 0 -2 -5 8383.56 40.16 0 2 5 8185.10 40.17 0 -2 -5 8512.47 44.42 0 -2 -6 7911.56 41.72 0 2 6 8088.53 45.05 0 2 -6 7896.41 33.81 0 -2 6 7914.00 41.19 0 2 6 7938.28 41.36 0 2 -6 8165.39 43.54 0 -2 -6 8159.84 45.71 0 -2 6 7904.81 41.26 0 2 6 8143.18 45.50 0 -2 7 88.96 4.92 0 -2 7 91.96 4.95 0 -2 -7 85.31 4.97 0 -2 7 88.38 4.68 0 2 7 87.04 5.06 0 2 -7 83.92 4.85 0 -2 -7 80.56 4.64 0 2 -7 89.29 3.93 0 2 7 118.68 6.53 0 2 7 84.69 4.60 0 -2 8 583.74 12.92 0 2 8 557.62 12.12 0 -2 8 538.88 11.77 0 -2 -8 574.43 12.21 0 2 -8 564.92 10.53 0 2 8 600.15 13.53 0 -2 8 553.57 12.59 0 -2 -8 570.49 13.21 0 2 8 582.94 13.45 0 2 -8 565.16 13.04 0 2 -9 1916.50 24.53 0 -2 9 1878.02 24.58 0 2 -9 1866.61 20.11 0 -2 9 1960.01 24.75 0 2 9 1865.16 23.30 0 -2 -9 1875.67 23.28 0 2 9 1938.31 25.35 0 -2 -10 982.83 17.52 0 2 -10 942.53 14.95 0 2 10 1016.18 19.22 0 2 10 979.40 17.59 0 2 -10 914.70 17.69 0 -2 10 938.85 18.49 0 2 11 1373.58 22.86 0 -2 11 1313.05 22.79 0 -2 -11 1352.34 21.39 0 2 -11 1299.22 21.88 0 2 -12 581.46 15.47 0 -2 -12 598.20 14.95 0 2 12 641.45 16.31 0 2 -12 609.67 9.85 0 -2 12 624.49 16.70 0 -2 13 164.52 9.29 0 2 -13 152.76 8.22 0 -2 -13 156.69 8.34 0 2 -13 146.61 4.82 0 2 13 158.95 8.82 0 -2 14 781.14 20.11 0 2 -14 720.64 7.80 0 -2 -14 781.36 18.41 0 2 14 764.20 8.33 0 2 14 802.68 19.36 0 -2 14 798.30 12.50 0 2 -14 801.89 11.13 0 -2 -14 792.46 10.01 0 -2 14 820.50 15.14 0 2 -14 718.83 8.12 0 2 -14 791.34 19.40 0 2 14 748.58 8.15 0 -2 15 30.44 3.65 0 -2 -15 29.65 1.91 0 -2 -15 45.76 5.54 0 -2 15 32.42 5.72 0 2 15 36.48 5.25 0 2 -15 32.08 4.55 0 -2 15 27.37 2.35 0 -2 16 91.91 4.27 0 2 16 93.17 4.13 0 -2 -16 92.11 3.05 0 -2 -16 103.52 7.46 0 -2 16 101.43 6.04 0 -2 16 102.54 8.36 0 2 16 97.40 7.44 0 2 -16 97.46 7.35 0 2 17 531.11 9.60 0 -2 -17 563.40 17.37 0 2 17 528.50 17.54 0 -2 17 549.05 18.77 0 -2 17 534.43 10.07 0 2 -17 542.46 17.52 0 -2 17 549.25 14.06 0 -2 18 300.00 10.93 0 2 -18 322.61 14.02 0 -2 18 326.09 15.37 0 -2 18 303.33 7.42 0 2 18 297.19 7.06 0 -2 -18 328.72 14.14 0 2 18 333.88 14.32 0 2 19 786.52 22.14 0 -2 -19 780.00 21.60 0 2 -19 788.56 22.33 0 -2 19 784.10 23.90 0 -2 19 771.87 17.98 0 -2 20 137.81 10.88 0 -2 20 139.08 8.19 0 -2 -20 124.78 9.31 0 2 20 141.91 9.99 0 2 -20 112.67 9.54 0 -2 -21 81.74 7.63 0 2 21 86.44 8.03 0 -2 21 81.98 6.28 0 2 -21 76.84 7.78 0 -2 21 74.89 8.14 0 -2 -22 15.87 4.39 0 -2 22 7.88 2.27 0 -2 22 12.64 5.14 0 2 22 6.38 3.23 0 2 -22 13.03 3.92 0 -2 23 564.02 23.27 0 2 23 543.72 20.69 0 2 -23 549.94 21.02 0 -2 -23 567.04 20.99 0 -2 -24 23.64 5.25 0 2 24 21.62 5.21 0 -2 24 34.24 7.17 0 2 -24 24.84 5.62 0 -2 25 18.42 5.84 0 -2 -25 19.56 4.59 0 2 -25 19.08 5.02 0 2 25 25.87 5.58 0 2 26 124.06 10.72 0 -2 -26 130.29 10.92 0 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6 -24 3.19 3.72 4 6 25 1.99 3.15 -4 6 25 4.99 4.39 -4 7 0 80.35 7.18 4 7 0 84.45 6.82 4 -7 0 80.11 6.45 4 7 0 87.01 6.98 4 7 0 75.24 7.31 -4 7 -1 152.97 9.53 -4 7 1 158.42 10.04 4 7 1 174.02 9.56 4 7 -1 170.96 8.89 4 7 -1 167.88 9.83 4 -7 1 166.26 8.95 4 7 1 161.45 9.29 4 -7 -1 158.09 9.10 4 7 -1 152.18 9.95 4 7 1 166.72 10.03 4 7 2 26.36 1.48 -4 7 -2 33.42 4.92 -4 7 2 40.42 6.02 4 7 2 36.96 5.35 4 7 2 39.56 5.37 4 7 -2 35.09 5.83 4 7 -2 34.42 4.24 4 7 -2 32.96 3.37 4 7 -2 40.14 5.52 4 -7 2 38.99 4.54 4 -7 -2 42.90 5.20 4 -7 -3 1848.76 32.03 -4 7 3 1876.76 34.82 4 7 3 1835.18 32.00 4 7 -3 1800.47 26.15 4 7 -3 1856.16 22.92 4 7 -3 1824.49 32.88 4 -7 3 1832.86 28.28 4 7 3 1905.26 32.85 -4 7 -3 1806.35 32.08 4 7 3 1778.43 16.11 -4 7 4 591.00 19.96 4 7 4 575.51 18.82 4 7 4 562.49 10.64 4 7 -4 582.79 14.20 4 7 -4 566.75 11.79 4 7 -4 590.30 19.24 4 -7 4 574.93 15.62 4 7 4 594.65 18.27 -4 7 -4 576.70 17.84 -4 7 5 75.36 7.67 4 7 5 60.62 6.57 4 7 -5 58.76 4.34 4 -7 5 65.85 5.27 4 7 -5 64.71 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23.09 5.50 4 7 23 14.51 5.20 4 7 -23 31.06 7.22 4 7 24 73.25 9.73 4 7 25 112.14 12.23 4 8 0 226.64 11.15 4 -8 0 252.23 12.16 4 8 0 242.66 12.34 4 8 0 241.95 13.14 -4 8 0 242.91 12.97 -4 8 -1 11.36 3.73 -4 8 1 8.84 3.49 4 8 -1 6.11 2.20 4 8 -1 10.45 3.08 4 -8 1 10.94 3.15 4 -8 -1 6.16 2.28 4 8 -1 13.58 3.73 4 8 1 4.57 2.71 4 8 1 10.83 3.51 -4 8 -2 1.10 2.65 -4 8 2 3.83 3.45 4 8 2 -1.43 2.48 4 8 -2 4.65 3.17 4 -8 2 2.40 2.32 4 8 -2 2.27 3.52 4 -8 -2 0.27 2.37 4 8 2 8.00 4.07 4 8 -2 -2.77 2.75 -4 8 3 320.35 15.32 4 8 3 302.44 14.22 4 8 3 295.57 13.63 4 8 -3 301.00 11.38 4 -8 3 312.12 12.72 4 8 -3 302.62 14.38 4 -8 -3 311.36 14.01 4 8 -3 294.10 14.86 -4 8 -3 310.11 14.22 4 8 3 296.70 6.60 -4 8 4 97.98 8.91 4 8 4 95.86 8.09 4 8 4 96.19 8.33 4 8 -4 84.03 5.96 4 -8 4 97.04 7.18 4 8 -4 105.74 8.82 4 -8 -4 91.66 8.00 4 8 4 92.35 4.36 -4 8 -4 101.28 8.24 -4 8 -5 1.84 2.51 4 8 5 0.46 1.17 -4 8 5 7.69 4.27 4 8 5 4.85 3.20 4 8 -5 6.27 3.61 4 8 -5 1.43 1.90 4 -8 5 2.07 1.65 4 8 5 1.38 2.94 -4 8 6 77.48 8.23 4 8 6 81.13 8.20 4 8 -6 79.07 5.18 4 -8 6 74.04 6.26 4 8 -6 75.30 7.82 4 8 6 77.49 7.40 -4 8 -6 80.50 7.22 4 8 6 80.82 5.09 -4 8 7 195.53 12.65 4 8 7 180.05 11.99 4 8 -7 194.82 12.36 4 8 7 188.26 11.09 -4 8 -7 166.95 10.36 4 8 7 176.32 7.89 -4 8 8 144.42 11.34 4 8 8 138.62 10.53 4 8 -8 139.92 10.67 4 8 8 150.96 9.88 -4 8 -8 154.68 9.79 4 8 8 146.65 7.69 -4 8 9 26.70 5.29 4 8 9 26.84 5.36 4 8 -9 24.72 4.98 -4 8 -9 24.74 4.26 4 8 9 27.48 4.77 -4 8 10 7.97 3.89 4 8 10 12.01 3.95 -4 8 10 12.23 3.88 -4 8 -10 11.81 3.91 4 8 -10 12.26 4.21 -4 -8 -10 12.35 4.32 -4 8 -10 13.90 3.24 4 8 10 5.85 2.59 -4 8 11 26.65 5.60 -4 -8 -11 31.34 5.56 4 8 11 30.10 6.00 -4 8 11 27.97 5.12 -4 8 -11 31.21 5.59 4 8 -11 32.61 5.96 -4 8 -11 32.97 4.78 4 8 11 29.64 4.72 -4 8 -12 16.97 4.44 -4 8 12 17.55 4.50 4 8 12 16.76 4.95 -4 8 12 11.53 3.61 4 8 -12 3.27 3.02 -4 -8 -12 14.02 3.93 -4 8 -12 11.87 2.74 4 8 12 10.51 2.65 4 8 12 5.28 2.56 -4 8 13 21.60 4.98 -4 8 -13 22.79 4.63 4 8 13 20.95 5.13 -4 8 13 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19 23.63 5.27 -4 8 19 25.47 6.32 -4 -8 19 27.24 5.72 -4 8 -19 28.62 5.24 4 8 19 20.00 5.04 4 8 -19 27.27 6.13 -4 8 -19 26.33 5.05 4 8 20 -0.41 4.06 4 8 20 2.50 3.20 -4 8 20 -1.29 3.49 -4 -8 20 -0.34 2.95 -4 8 -20 1.57 2.63 4 8 -20 0.49 3.45 -4 8 -20 2.93 2.66 -4 8 21 124.34 12.84 4 8 21 130.39 13.31 -4 -8 21 133.05 11.50 -4 8 -21 136.66 11.75 4 8 -21 120.76 12.66 4 8 21 128.97 11.79 4 8 22 5.01 3.50 -4 8 22 -0.44 3.80 4 8 23 21.56 5.57 4 8 24 15.66 4.89 4 9 0 727.86 20.70 4 -9 0 728.76 21.83 4 9 0 757.92 23.14 4 9 0 739.22 23.99 -4 9 0 736.44 23.75 4 9 1 306.24 14.05 4 9 -1 323.26 13.47 4 -9 1 329.65 14.56 4 9 -1 326.72 15.44 4 -9 -1 314.99 14.69 4 9 -1 340.08 16.59 4 9 1 331.60 16.04 -4 9 -1 307.52 15.49 -4 9 1 320.24 16.06 4 9 2 286.37 13.86 4 9 -2 300.26 12.52 4 -9 2 284.41 13.25 4 9 -2 267.21 14.15 4 -9 -2 279.63 14.02 4 9 -2 285.78 15.36 4 9 2 280.99 14.76 -4 9 -2 264.10 14.11 -4 9 2 267.40 14.87 -4 9 3 530.17 20.88 4 9 3 563.78 19.83 4 -9 -3 557.36 20.00 4 9 -3 543.28 16.21 4 -9 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328.61 13.65 -5 6 9 330.14 15.24 -5 6 -9 324.50 15.32 5 6 -9 349.97 16.16 5 -6 9 348.44 8.79 5 6 9 336.79 12.62 -5 6 -9 320.16 11.83 5 6 9 329.92 15.89 5 6 9 356.36 12.42 5 6 10 4.03 2.32 -5 6 10 5.76 3.41 -5 -6 10 1.37 2.26 -5 -6 -10 2.65 2.03 -5 6 10 4.59 2.71 -5 6 -10 3.65 2.51 -5 -6 -10 0.40 2.03 5 6 -10 3.47 2.92 5 6 10 4.68 3.18 5 6 10 2.07 1.75 -5 6 -10 3.46 1.68 -5 6 11 58.09 7.41 -5 -6 -11 53.23 5.63 -5 -6 11 55.78 7.00 5 6 11 54.53 7.31 -5 6 11 54.82 6.39 -5 6 -11 52.28 6.37 5 6 -11 54.19 7.14 -5 -6 -11 50.50 5.96 -5 6 -11 58.77 5.11 5 6 11 57.54 5.36 5 6 11 54.41 5.62 -5 6 12 252.50 14.91 -5 -6 12 231.88 13.70 -5 -6 -12 228.28 11.23 -5 6 12 218.91 12.43 -5 6 -12 223.12 12.84 5 6 -12 248.94 14.56 -5 -6 -12 227.68 12.16 -5 6 -12 217.45 9.43 5 6 12 222.65 10.06 5 6 12 230.71 11.54 5 6 12 245.24 14.83 -5 6 13 71.62 8.58 -5 -6 13 72.60 8.00 -5 -6 -13 79.27 6.64 -5 6 13 73.40 7.28 -5 6 -13 68.12 7.22 5 6 -13 78.36 8.62 -5 -6 -13 78.20 7.38 5 6 13 78.01 8.54 5 6 13 85.37 6.33 5 6 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2.34 2.56 10 4 8 6.28 4.31 -10 4 -9 0.59 2.98 -10 4 9 3.15 2.91 10 4 -9 5.53 3.03 10 4 -9 1.12 2.43 10 4 9 3.96 3.62 -10 4 -10 -1.12 2.57 -10 4 10 1.97 2.91 -10 4 -10 2.22 4.25 10 4 -10 -0.73 2.56 10 4 -10 -1.34 2.52 10 4 10 1.35 3.14 -10 4 -11 -4.56 3.72 -10 4 11 -1.03 3.16 10 4 -11 1.44 2.73 10 4 11 -7.30 4.50 -10 4 -12 9.98 4.25 -10 4 12 11.44 4.49 10 4 -12 11.81 4.70 -10 4 -13 62.30 8.72 -10 4 13 54.27 8.35 10 4 -13 57.46 8.60 -10 4 -14 0.78 2.80 -10 4 14 -1.04 3.03 10 4 -14 2.76 3.30 -10 4 -15 0.64 2.69 -10 4 15 -1.01 3.40 10 5 0 104.53 11.24 -10 5 0 91.71 10.87 10 5 -1 106.77 11.34 10 5 1 121.90 12.37 -10 5 -1 125.28 12.48 -10 5 1 124.65 12.41 -10 5 -2 21.97 5.79 -10 5 2 28.41 6.83 -10 5 2 24.79 5.14 10 5 -2 30.61 6.47 10 5 2 33.43 7.36 -10 5 -3 29.69 6.50 -10 5 3 28.36 6.28 -10 5 3 30.75 5.85 10 5 -3 35.96 7.08 10 5 3 34.74 6.89 -10 5 4 118.26 10.66 10 5 -4 120.43 11.85 10 5 4 113.00 11.88 -10 5 -4 120.40 12.38 -10 5 4 110.16 11.65 -10 5 -5 7.11 3.84 -10 5 5 4.34 3.45 -10 5 5 4.52 2.97 10 5 -5 5.04 3.18 10 5 5 4.25 3.70 -10 5 -6 5.17 3.04 -10 5 6 2.45 2.35 -10 5 6 4.88 2.90 10 5 -6 5.49 3.53 10 5 6 9.38 4.42 -10 5 -7 0.89 3.11 -10 5 7 -1.14 3.04 -10 5 7 -2.35 3.08 10 5 -7 3.18 3.21 10 5 -7 4.59 3.45 10 5 7 -1.15 3.15 -10 5 -8 42.86 7.57 -10 5 8 53.59 8.17 -10 5 8 40.59 7.33 10 5 -8 52.01 7.40 10 5 -8 45.91 7.32 10 5 8 46.03 8.01 -10 5 -9 40.83 7.51 -10 5 9 37.60 7.22 -10 5 9 39.73 7.32 10 5 -9 46.25 7.47 10 5 -9 35.43 6.36 10 5 9 51.64 8.93 -10 5 10 164.33 14.07 10 5 -10 162.31 13.48 10 5 -10 168.94 13.34 -10 5 -10 161.30 14.10 -10 5 10 169.50 14.31 -10 5 -11 18.68 5.57 -10 5 11 11.14 4.17 -10 5 11 20.39 5.57 10 5 -11 18.33 5.26 -10 5 12 -0.75 3.90 -10 5 -12 -3.78 3.31 -10 5 12 0.80 2.57 10 5 -12 1.06 3.08 -10 5 -13 -1.73 3.05 -10 5 13 -5.75 3.86 10 5 -13 0.69 2.76 -10 5 -14 61.56 8.88 -10 5 14 58.13 8.52 10 5 -14 62.91 9.30 -10 5 -15 2.84 3.46 -10 5 15 -6.80 3.41 -10 -6 0 106.03 11.72 10 6 0 97.16 11.30 -10 6 0 113.47 12.36 -10 6 -1 4.45 4.30 -10 6 1 9.45 4.66 -10 -6 -1 13.94 5.15 -10 -6 1 18.10 6.01 10 6 -1 5.34 3.81 10 6 1 13.28 5.32 -10 6 -2 9.75 3.94 -10 6 2 10.86 4.98 -10 -6 -2 8.63 3.73 -10 -6 2 14.42 5.73 10 6 -2 6.71 3.32 10 6 2 17.96 6.01 -10 6 -3 8.80 4.11 -10 6 3 7.70 4.40 -10 6 3 7.22 3.62 -10 -6 -3 6.37 3.80 -10 -6 3 2.68 3.69 10 6 -3 6.92 4.18 10 6 3 11.25 5.49 -10 6 -4 58.93 9.10 -10 6 4 50.57 8.07 -10 6 4 58.07 7.82 -10 -6 4 57.23 9.11 10 6 -4 54.04 8.34 10 6 4 53.46 8.61 -10 6 -5 8.26 4.34 -10 6 5 16.67 5.63 -10 6 5 14.39 4.59 -10 -6 5 10.30 4.78 10 6 -5 10.77 4.56 10 6 5 5.06 3.35 -10 6 -6 13.27 5.18 -10 6 6 9.81 4.01 -10 6 6 11.23 4.04 -10 -6 6 4.49 3.09 10 6 -6 4.61 3.69 10 6 6 20.83 6.69 -10 6 -7 0.36 3.28 -10 6 7 -3.37 3.81 -10 6 7 -0.93 2.66 10 6 -7 -2.25 2.68 -10 6 -8 29.08 6.40 -10 6 8 33.21 6.94 -10 6 8 24.17 6.00 10 6 -8 20.14 5.06 10 6 -8 24.56 5.43 -10 6 -9 23.13 6.22 -10 6 9 26.26 6.47 -10 6 9 13.62 5.12 10 6 -9 24.15 5.95 10 6 -9 17.41 5.05 -10 6 10 141.01 13.36 10 6 -10 147.01 13.15 10 6 -10 150.51 12.77 -10 6 -10 140.81 13.61 -10 6 10 148.72 13.94 -10 6 11 9.36 4.81 -10 6 11 4.53 3.97 10 6 -11 3.06 3.46 -10 6 12 1.94 2.44 10 6 -12 -0.70 2.90 -10 6 13 -0.95 2.89 10 6 -13 7.60 3.73 -10 -7 0 32.66 7.82 10 7 0 39.39 8.21 -10 -7 -1 186.90 15.57 -10 -7 1 201.85 16.32 10 7 -1 197.15 15.89 10 7 1 191.64 15.71 -10 -7 -2 35.36 7.57 -10 -7 2 51.07 8.94 10 7 -2 38.61 7.48 10 7 2 43.12 8.37 -10 7 3 85.48 9.54 -10 -7 -3 85.13 10.58 10 7 -3 104.08 11.73 -10 7 4 27.23 5.83 -10 -7 -4 17.06 4.70 10 7 -4 27.82 6.58 -10 7 5 12.11 4.20 -10 -7 -5 0.87 3.20 10 7 -5 4.67 3.70 -10 7 6 14.73 4.69 -10 -7 -6 8.17 4.39 10 7 -6 12.97 4.53 -10 7 7 54.74 8.28 -10 -7 -7 64.44 9.03 10 7 -7 66.46 9.22 -10 7 8 -0.85 3.59 -10 -7 -8 1.80 2.59 10 7 -8 1.96 2.41 -10 7 9 4.49 3.31 10 7 -9 6.14 3.63 10 7 -10 20.22 5.93 10 7 -10 11.78 4.36 10 7 -11 189.69 15.33 -10 8 4 4.68 3.80 -10 8 5 8.23 4.10 -10 -8 -5 6.33 4.09 10 8 5 2.18 2.57 -10 8 6 16.86 5.08 -10 -8 -6 24.64 6.06 10 8 -6 34.12 7.20 10 8 6 18.54 5.28 -10 8 7 102.12 11.49 -10 -8 -7 92.53 10.84 10 8 -7 113.31 12.04 10 8 7 97.78 11.20 -10 -8 -8 -0.61 2.79 10 8 -8 7.69 4.17 -10 -8 -9 5.60 3.74 10 8 -9 5.58 3.80 -10 9 4 65.44 9.16 -10 9 5 40.84 7.56 -11 0 0 6.97 3.84 -11 0 0 5.56 3.62 -11 0 -1 3.30 3.41 -11 0 1 7.75 4.40 -11 0 -1 7.98 4.51 -11 0 1 4.60 4.43 -11 0 -2 134.04 13.18 -11 0 2 147.61 13.78 -11 0 -2 145.93 12.91 -11 0 2 157.90 12.42 -11 0 -3 1.59 2.60 -11 0 3 7.93 3.94 -11 0 -3 0.86 2.89 -11 0 3 5.61 4.39 -11 0 -4 54.38 8.30 -11 0 -4 62.49 9.40 -11 0 4 46.87 8.19 -11 0 -5 7.44 4.87 -11 0 -5 7.24 4.51 -11 0 5 9.27 4.84 -11 0 -6 39.37 7.54 -11 0 -6 32.95 7.03 -11 0 6 30.90 6.72 -11 0 -7 3.53 3.41 -11 0 -7 -8.09 4.46 -11 0 7 -3.24 3.67 -11 0 -8 14.40 4.75 11 0 -8 15.04 4.36 -11 0 -8 17.65 5.58 -11 0 8 19.65 5.45 -11 0 -9 2.37 3.98 11 0 -9 -0.40 2.87 -11 0 -9 2.68 3.76 -11 0 9 3.18 3.31 11 0 -10 88.33 9.99 -11 0 -10 83.29 10.52 -11 0 10 94.69 11.17 11 0 -11 -1.16 3.29 -11 0 -11 -4.62 3.77 -11 0 11 -1.83 2.90 11 0 -12 2.84 2.82 -11 0 12 5.14 3.13 11 0 -13 4.35 4.27 -11 0 13 4.53 3.74 -11 0 14 109.10 11.95 -11 -1 0 -1.11 2.59 -11 -1 0 0.24 2.70 -11 -1 -1 -4.57 3.04 -11 -1 1 -0.72 2.53 -11 1 -1 -1.53 3.13 -11 1 1 2.77 2.79 -11 1 -1 4.58 3.91 -11 -1 -1 0.44 2.63 -11 -1 1 3.21 3.11 -11 -1 -2 25.80 5.73 -11 -1 2 13.69 4.02 -11 1 -2 21.69 5.55 -11 1 -2 9.47 3.76 -11 1 2 15.82 4.72 -11 -1 -2 14.12 4.78 -11 -1 2 9.55 4.43 -11 -1 -3 6.64 3.82 -11 1 -3 2.06 3.05 -11 1 -3 1.38 2.86 -11 1 3 5.57 3.66 -11 -1 -3 1.25 3.12 -11 -1 3 6.86 3.96 -11 -1 -4 14.49 4.70 -11 1 -4 14.16 5.06 -11 1 -4 13.61 4.97 -11 1 4 6.63 3.60 -11 -1 -4 9.61 4.54 -11 -1 4 7.06 3.44 -11 -1 -5 1.46 3.04 -11 1 -5 8.88 4.61 -11 1 -5 1.79 3.27 -11 1 5 -1.95 3.34 -11 -1 -5 -1.01 2.62 -11 -1 5 0.45 2.91 -11 -1 -6 37.92 7.35 -11 1 -6 45.09 7.74 -11 1 -6 38.18 7.29 -11 1 6 41.95 7.75 -11 -1 -6 41.82 7.77 -11 -1 6 44.96 7.86 -11 -1 -7 10.60 4.32 -11 1 -7 12.77 4.69 -11 1 -7 2.51 2.89 -11 1 7 10.27 4.77 -11 -1 -7 12.99 4.67 -11 -1 7 10.64 4.51 -11 -1 -8 3.39 3.54 -11 1 -8 -7.30 4.51 11 -1 -8 -2.11 3.29 -11 1 -8 1.26 2.53 -11 1 8 8.24 4.01 -11 -1 -8 2.92 2.63 -11 -1 8 -5.65 4.03 -11 -1 -9 4.60 3.95 -11 1 -9 -0.48 3.33 11 -1 -9 -0.89 3.22 11 1 -9 1.69 2.87 -11 1 -9 3.88 3.66 -11 1 9 0.71 3.10 -11 -1 -9 5.36 3.74 -11 -1 9 3.38 3.06 -11 -1 -10 60.45 9.21 11 -1 -10 61.03 8.63 11 1 -10 57.05 8.43 -11 1 -10 52.53 8.51 -11 1 10 49.66 8.09 -11 -1 -10 49.62 8.07 -11 -1 10 58.76 8.76 11 -1 -11 4.87 3.47 11 1 -11 4.44 3.79 -11 1 11 6.78 3.77 -11 -1 11 3.07 3.10 11 -1 -12 22.93 5.78 11 1 -12 20.20 5.30 -11 1 12 22.57 5.68 -11 -1 12 28.05 6.51 11 -1 -13 40.24 7.75 11 1 -13 33.67 7.19 -11 1 13 40.95 7.51 -11 -1 13 46.38 7.81 -11 2 0 2.79 3.22 -11 -2 0 0.44 2.85 11 2 0 -0.83 3.27 -11 -2 0 -2.12 2.91 -11 2 -1 41.55 7.76 -11 2 1 32.77 6.80 -11 -2 -1 44.95 7.00 11 2 -1 49.54 8.38 11 2 1 44.72 8.13 -11 -2 -1 43.87 7.77 -11 -2 1 49.11 8.39 -11 2 2 77.54 10.36 -11 -2 -2 94.57 9.97 -11 2 -2 74.39 9.98 11 2 2 88.99 10.79 -11 -2 -2 85.72 10.78 -11 -2 2 85.61 10.64 -11 2 -3 -0.02 2.81 -11 2 3 -1.84 3.39 -11 -2 -3 -2.77 3.30 11 2 3 3.07 4.00 -11 -2 -3 4.34 3.77 -11 -2 3 0.01 3.11 -11 2 -4 12.36 4.89 -11 2 4 17.00 5.52 -11 -2 -4 22.29 5.38 -11 2 -4 26.65 6.19 11 2 4 25.03 6.08 -11 -2 -4 16.49 4.94 -11 -2 4 18.65 5.19 -11 2 -5 23.51 6.01 -11 2 5 28.46 6.56 -11 -2 -5 34.90 6.56 -11 2 -5 27.07 6.50 11 2 5 33.19 7.31 -11 -2 -5 23.95 6.19 -11 -2 5 28.57 6.44 -11 2 -6 4.41 3.44 -11 2 6 -1.15 3.20 -11 -2 -6 -2.78 3.00 -11 2 -6 -1.48 3.54 11 2 6 -1.19 3.13 -11 -2 -6 0.55 2.94 -11 -2 6 3.75 3.41 -11 -2 -7 0.40 2.92 -11 2 -7 -1.91 2.93 -11 2 7 2.68 3.61 -11 2 -7 2.19 3.58 -11 -2 -7 1.32 2.45 -11 -2 7 -0.01 2.94 -11 -2 -8 12.83 4.59 11 -2 -8 18.75 5.51 -11 2 -8 15.46 5.30 -11 2 8 16.09 5.39 -11 2 -8 12.55 4.85 -11 -2 -8 16.86 5.36 -11 -2 8 17.14 5.37 -11 -2 -9 50.95 8.63 11 -2 -9 45.89 7.42 -11 2 -9 42.14 7.66 -11 2 9 46.44 8.01 -11 -2 -9 52.12 8.52 -11 -2 9 36.48 7.13 -11 -2 -10 56.93 8.99 11 -2 -10 48.22 7.82 -11 2 10 39.55 7.59 11 2 -10 55.50 8.07 -11 -2 10 48.31 8.03 -11 2 11 94.29 11.19 -11 -2 11 90.10 10.88 11 -2 -11 103.78 11.50 11 2 -11 96.27 10.58 11 -2 -12 4.87 3.75 11 2 -12 5.42 4.18 11 2 -13 53.20 8.63 -11 3 0 -2.60 4.04 11 3 0 -2.55 3.27 -11 -3 0 0.75 2.86 -11 3 -1 -4.15 4.71 -11 3 1 3.74 3.69 11 3 -1 5.24 2.94 11 3 1 -1.66 4.13 -11 -3 -1 1.10 3.36 -11 -3 1 2.38 3.76 -11 3 -2 0.47 3.21 -11 3 2 4.26 3.48 -11 -3 -2 1.66 2.70 11 3 -2 5.93 3.71 11 3 2 6.38 4.22 -11 -3 -2 7.18 4.44 -11 -3 2 7.74 4.37 -11 3 -3 0.49 2.80 -11 3 3 7.75 4.59 -11 -3 -3 -0.73 2.45 11 3 -3 3.29 2.93 11 3 3 4.24 4.37 -11 -3 -3 7.11 3.90 -11 -3 3 8.11 4.64 -11 3 -4 -4.89 3.42 -11 3 4 2.90 3.58 -11 -3 -4 5.79 3.61 11 3 -4 7.14 4.01 11 3 4 9.08 5.04 -11 -3 -4 -1.05 2.56 -11 -3 4 -1.03 3.31 -11 3 -5 72.35 10.15 -11 3 5 59.64 8.87 -11 -3 -5 68.55 8.72 11 3 -5 66.54 9.14 -11 -3 -5 63.46 9.37 -11 -3 5 68.45 9.73 -11 3 -6 19.14 5.84 -11 3 6 12.17 5.18 -11 -3 -6 11.22 4.02 -11 3 -6 12.11 4.69 11 3 -6 9.51 3.97 -11 -3 -6 14.96 5.19 -11 -3 6 6.39 3.36 -11 3 7 -3.42 3.18 -11 3 -7 -3.95 4.02 11 3 -7 0.59 2.95 -11 -3 7 5.43 4.11 -11 3 8 6.43 4.03 -11 -3 8 2.57 2.68 11 3 -10 23.50 5.36 11 3 -11 0.48 3.13 11 3 -12 -1.07 3.47 11 4 0 3.05 3.24 11 4 1 102.11 11.62 11 4 -1 95.55 11.14 11 4 -2 17.90 5.58 11 4 2 11.76 5.01 11 4 -3 2.84 3.12 11 4 -4 2.65 2.84 11 4 -5 -0.76 3.44 -11 4 6 0.51 2.59 11 4 -6 -0.13 2.94 -11 4 7 0.59 2.77 11 4 -7 -2.48 2.61 -11 4 8 19.63 5.07 11 4 -8 20.60 5.42 11 4 -9 18.30 5.37 11 4 -11 5.93 3.92 11 4 -12 5.92 3.60 11 5 -2 138.55 13.59 11 5 -3 6.44 3.94 11 5 -4 21.42 5.63 11 5 -5 -1.64 3.02 -11 5 6 53.32 8.01 11 5 -6 52.07 8.25 -11 5 7 -0.49 2.51 11 5 -7 -6.76 4.57 -11 5 8 3.32 2.57 11 5 -8 13.73 4.18 -11 5 9 1.56 2.64 11 5 -9 2.67 3.20 -11 6 7 -0.97 3.00 -12 0 0 21.68 5.25 -12 0 -1 2.13 3.38 -12 0 -2 3.79 3.26 -12 0 -3 3.30 3.39 -12 0 -4 59.53 8.88 -12 1 0 3.66 3.29 -12 -1 -1 5.27 3.31 -12 1 -1 11.04 4.46 -12 1 1 16.42 4.82 -12 -1 -2 -0.26 2.95 -12 1 -2 -1.68 3.17 -12 1 2 -2.47 3.10 -12 -1 -3 2.62 2.62 -12 1 -3 0.49 2.80 -12 -1 -4 2.79 2.86 -12 -1 -5 23.55 6.07 -12 2 -1 5.79 3.99 -12 -2 -3 53.01 8.20 -12 -2 -4 74.82 9.62 -12 -2 -5 25.16 6.11 TITL smz_fiilt200 in Pbca REM Pbca (#61 in standard setting) CELL 0.71073 9.090651 11.577900 22.810367 90.0000 90.0000 90.0000 ZERR 6.00 0.000310 0.000443 0.000748 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 90.00 90.00 18.00 12.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 33233