data_smz_fiilt175_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 9.0963(2) _cell_length_b 11.5574(3) _cell_length_c 22.8612(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2403.39(11) _cell_formula_units_Z 6 _cell_measurement_temperature 174.9(3) _cell_measurement_reflns_used 6223 _cell_measurement_theta_min 3.8940 _cell_measurement_theta_max 28.9880 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.461 _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 0.269 _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 0.98434 _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 174.9(3) _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 20575 _diffrn_reflns_av_unetI/netI 0.0210 _diffrn_reflns_av_R_equivalents 0.0269 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.986 _diffrn_reflns_theta_max 29.204 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.922 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.922 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.922 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 2998 _reflns_number_gt 2546 _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 ; 'Fri Nov 28 20:15:03 2014' ; _computing_cell_refinement ; 'Fri Nov 28 20:15:03 2014' ; _computing_data_reduction ; 'Fri Nov 28 20:15:03 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 2998 _refine_ls_number_parameters 176 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.1021 _refine_ls_wR_factor_gt 0.0962 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _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 0.33169(4) 0.34597(3) 0.38964(2) 0.02105(12) Uani 1 1 d . . . . . O2 O 0.19643(12) 0.39710(10) 0.40960(5) 0.0268(3) Uani 1 1 d . . . . . O1 O 0.34183(14) 0.22278(10) 0.38653(5) 0.0294(3) Uani 1 1 d . . . . . N4 N 0.66662(14) 0.42616(12) 0.48536(6) 0.0241(3) Uani 1 1 d . . . . . N3 N 0.65601(15) 0.28477(11) 0.40875(6) 0.0251(3) Uani 1 1 d . . . . . N2 N 0.45127(15) 0.39532(12) 0.43717(6) 0.0233(3) Uani 1 1 d . . . . . N1 N 0.45433(19) 0.53232(15) 0.15437(7) 0.0342(4) Uani 1 1 d . . . . . C1 C 0.37456(17) 0.40362(13) 0.32145(7) 0.0219(3) Uani 1 1 d . . . . . C2 C 0.4480(2) 0.33650(14) 0.28012(8) 0.0295(4) Uani 1 1 d . . . . . H2 H 0.4774 0.2617 0.2895 0.038 Uiso 1 1 calc R U . . . C3 C 0.4770(2) 0.38068(15) 0.22544(8) 0.0312(4) Uani 1 1 d . . . . . H3 H 0.5277 0.3358 0.1984 0.041 Uiso 1 1 calc R U . . . C4 C 0.43125(18) 0.49245(14) 0.20985(7) 0.0260(3) Uani 1 1 d . . . . . C5 C 0.35760(19) 0.55908(13) 0.25230(8) 0.0271(3) Uani 1 1 d . . . . . H5 H 0.3268 0.6336 0.2430 0.035 Uiso 1 1 calc R U . . . C6 C 0.33045(17) 0.51552(13) 0.30751(7) 0.0243(3) Uani 1 1 d . . . . . H6 H 0.2828 0.5609 0.3353 0.032 Uiso 1 1 calc R U . . . C7 C 0.59830(17) 0.36601(13) 0.44315(7) 0.0210(3) Uani 1 1 d . . . . . C8 C 0.80891(18) 0.40054(16) 0.49301(8) 0.0282(4) Uani 1 1 d . . . . . H8 H 0.8615 0.4400 0.5216 0.037 Uiso 1 1 calc R U . . . C9 C 0.88012(19) 0.31831(15) 0.46022(8) 0.0296(4) Uani 1 1 d . . . . . H9 H 0.9791 0.3019 0.4662 0.038 Uiso 1 1 calc R U . . . C10 C 0.79946(18) 0.26070(14) 0.41801(8) 0.0268(3) Uani 1 1 d . . . . . C11 C 0.8672(2) 0.16744(17) 0.38141(9) 0.0384(4) Uani 1 1 d . . . . . H11A H 0.8219 0.0946 0.3905 0.050 Uiso 1 1 calc R U . . . H11B H 0.9706 0.1631 0.3895 0.050 Uiso 1 1 calc R U . . . H11C H 0.8525 0.1848 0.3408 0.050 Uiso 1 1 calc R U . . . H1N2 H 0.419(3) 0.445(2) 0.4594(10) 0.044(6) Uiso 1 1 d . . . . . H1N1 H 0.517(3) 0.4941(19) 0.1334(10) 0.041(6) Uiso 1 1 d . . . . . H2N1 H 0.446(3) 0.604(2) 0.1463(11) 0.050(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 0.0216(2) 0.0223(2) 0.0193(2) -0.00175(14) -0.00055(14) -0.00288(14) O2 0.0202(5) 0.0365(6) 0.0235(6) -0.0017(5) 0.0006(4) -0.0020(5) O1 0.0393(7) 0.0219(6) 0.0269(6) -0.0010(4) -0.0007(5) -0.0059(5) N4 0.0218(6) 0.0283(7) 0.0221(7) -0.0016(5) -0.0015(5) 0.0014(5) N3 0.0261(7) 0.0245(7) 0.0246(7) -0.0001(5) 0.0018(5) 0.0039(5) N2 0.0221(7) 0.0257(7) 0.0221(7) -0.0079(5) -0.0025(5) 0.0029(5) N1 0.0449(9) 0.0298(8) 0.0279(8) 0.0042(6) 0.0113(7) 0.0019(7) C1 0.0231(7) 0.0230(7) 0.0197(7) -0.0011(6) 0.0000(6) -0.0014(6) C2 0.0368(9) 0.0238(8) 0.0278(9) -0.0010(6) 0.0046(7) 0.0071(7) C3 0.0379(9) 0.0286(8) 0.0269(9) -0.0026(7) 0.0098(7) 0.0055(7) C4 0.0278(8) 0.0271(8) 0.0232(8) -0.0002(6) 0.0037(6) -0.0039(6) C5 0.0324(9) 0.0197(7) 0.0292(8) 0.0001(6) 0.0038(7) 0.0000(6) C6 0.0257(8) 0.0210(7) 0.0261(8) -0.0046(6) 0.0045(6) -0.0012(6) C7 0.0217(7) 0.0222(7) 0.0193(7) 0.0022(6) 0.0006(6) 0.0007(6) C8 0.0245(8) 0.0351(9) 0.0249(8) 0.0021(7) -0.0034(6) 0.0000(7) C9 0.0218(8) 0.0386(9) 0.0283(9) 0.0064(7) 0.0016(6) 0.0052(7) C10 0.0277(8) 0.0263(8) 0.0266(8) 0.0060(6) 0.0069(6) 0.0057(6) C11 0.0363(10) 0.0359(10) 0.0430(11) -0.0024(8) 0.0087(8) 0.0128(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 1.4284(12) . ? S1 O2 1.4393(12) . ? S1 N2 1.6399(14) . ? S1 C1 1.7395(16) . ? N4 C8 1.339(2) . ? N4 C7 1.342(2) . ? N3 C7 1.332(2) . ? N3 C10 1.351(2) . ? N2 C7 1.386(2) . ? N2 H1N2 0.82(2) . ? N1 C4 1.366(2) . ? N1 H1N1 0.87(2) . ? N1 H2N1 0.86(2) . ? C1 C2 1.393(2) . ? C1 C6 1.391(2) . ? C2 C3 1.376(2) . ? C2 H2 0.9300 . ? C3 C4 1.403(2) . ? C3 H3 0.9300 . ? C4 C5 1.408(2) . ? C5 C6 1.381(2) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.373(2) . ? C8 H8 0.9300 . ? C9 C10 1.383(3) . ? C9 H9 0.9300 . ? C10 C11 1.497(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 118.70(7) . . ? O1 S1 N2 109.68(7) . . ? O2 S1 N2 102.36(7) . . ? O1 S1 C1 108.83(7) . . ? O2 S1 C1 108.57(7) . . ? N2 S1 C1 108.18(7) . . ? C8 N4 C7 115.27(14) . . ? C7 N3 C10 115.67(15) . . ? C7 N2 S1 128.32(12) . . ? C7 N2 H1N2 117.2(17) . . ? S1 N2 H1N2 114.5(17) . . ? C4 N1 H1N1 116.4(15) . . ? C4 N1 H2N1 120.9(16) . . ? H1N1 N1 H2N1 116(2) . . ? C2 C1 C6 120.04(15) . . ? C2 C1 S1 120.13(12) . . ? C6 C1 S1 119.78(12) . . ? C3 C2 C1 120.11(15) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C2 C3 C4 121.03(15) . . ? C2 C3 H3 119.5 . . ? C4 C3 H3 119.5 . . ? N1 C4 C3 120.07(16) . . ? N1 C4 C5 121.91(16) . . ? C3 C4 C5 117.99(15) . . ? C6 C5 C4 121.03(15) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C6 C1 119.77(14) . . ? C5 C6 H6 120.1 . . ? C1 C6 H6 120.1 . . ? N3 C7 N4 127.37(14) . . ? N3 C7 N2 119.61(14) . . ? N4 C7 N2 113.01(13) . . ? N4 C8 C9 122.54(16) . . ? N4 C8 H8 118.7 . . ? C9 C8 H8 118.7 . . ? C8 C9 C10 117.63(16) . . ? C8 C9 H9 121.2 . . ? C10 C9 H9 121.2 . . ? N3 C10 C9 121.51(15) . . ? N3 C10 C11 117.27(16) . . ? C9 C10 C11 121.21(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 46.36(16) . . . . ? O2 S1 N2 C7 173.27(14) . . . . ? C1 S1 N2 C7 -72.21(15) . . . . ? O1 S1 C1 C2 -17.27(16) . . . . ? O2 S1 C1 C2 -147.79(14) . . . . ? N2 S1 C1 C2 101.84(15) . . . . ? O1 S1 C1 C6 160.33(13) . . . . ? O2 S1 C1 C6 29.80(15) . . . . ? N2 S1 C1 C6 -80.56(14) . . . . ? C6 C1 C2 C3 0.0(3) . . . . ? S1 C1 C2 C3 177.58(14) . . . . ? C1 C2 C3 C4 -1.2(3) . . . . ? C2 C3 C4 N1 -176.53(17) . . . . ? C2 C3 C4 C5 1.4(3) . . . . ? N1 C4 C5 C6 177.53(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 -176.56(12) . . . . ? C10 N3 C7 N4 0.3(2) . . . . ? C10 N3 C7 N2 -179.25(14) . . . . ? C8 N4 C7 N3 0.2(2) . . . . ? C8 N4 C7 N2 179.71(14) . . . . ? S1 N2 C7 N3 -2.8(2) . . . . ? S1 N2 C7 N4 177.59(12) . . . . ? C7 N4 C8 C9 -0.2(2) . . . . ? N4 C8 C9 C10 -0.1(3) . . . . ? C7 N3 C10 C9 -0.7(2) . . . . ? C7 N3 C10 C11 178.27(15) . . . . ? C8 C9 C10 N3 0.6(3) . . . . ? C8 C9 C10 C11 -178.29(16) . . . . ? _refine_diff_density_max 0.402 _refine_diff_density_min -0.436 _refine_diff_density_rms 0.053 _shelxl_version_number 2014/6 _shelx_res_file ; TITL smz_fiilt175_a.res in Pbca REM Old TITL smz_fiilt175 in Pbca REM SHELXT solution in Pbca REM R1 0.103, Rweak 0.308, Alpha 0.032, Orientation as input REM Formula found by SHELXT: C12 N3 O2 S CELL 0.71073 9.0963 11.5574 22.8612 90.000 90.000 90.000 ZERR 6.000 0.0002 0.0003 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 0.55486 S1 5 0.331694 0.345968 0.389636 11.00000 0.02158 0.02228 = 0.01929 -0.00175 -0.00055 -0.00288 O2 4 0.196428 0.397104 0.409597 11.00000 0.02025 0.03651 = 0.02352 -0.00170 0.00057 -0.00203 O1 4 0.341826 0.222784 0.386531 11.00000 0.03931 0.02192 = 0.02688 -0.00101 -0.00069 -0.00593 N4 3 0.666618 0.426165 0.485363 11.00000 0.02182 0.02833 = 0.02211 -0.00160 -0.00150 0.00144 N3 3 0.656011 0.284766 0.408752 11.00000 0.02608 0.02454 = 0.02459 -0.00015 0.00183 0.00389 N2 3 0.451271 0.395319 0.437171 11.00000 0.02207 0.02568 = 0.02210 -0.00785 -0.00255 0.00287 N1 3 0.454334 0.532315 0.154374 11.00000 0.04490 0.02983 = 0.02791 0.00421 0.01134 0.00193 C1 1 0.374558 0.403619 0.321451 11.00000 0.02306 0.02303 = 0.01974 -0.00113 0.00001 -0.00144 C2 1 0.447959 0.336502 0.280123 11.00000 0.03681 0.02383 = 0.02781 -0.00103 0.00458 0.00706 AFIX 43 H2 2 0.477395 0.261709 0.289506 11.00000 -1.30000 AFIX 0 C3 1 0.476988 0.380677 0.225442 11.00000 0.03790 0.02865 = 0.02692 -0.00259 0.00981 0.00546 AFIX 43 H3 2 0.527714 0.335751 0.198393 11.00000 -1.30000 AFIX 0 C4 1 0.431255 0.492453 0.209847 11.00000 0.02781 0.02714 = 0.02315 -0.00017 0.00369 -0.00392 C5 1 0.357600 0.559080 0.252299 11.00000 0.03244 0.01968 = 0.02920 0.00009 0.00382 0.00004 AFIX 43 H5 2 0.326767 0.633568 0.243008 11.00000 -1.30000 AFIX 0 C6 1 0.330446 0.515522 0.307513 11.00000 0.02572 0.02105 = 0.02607 -0.00459 0.00446 -0.00121 AFIX 43 H6 2 0.282835 0.560851 0.335278 11.00000 -1.30000 AFIX 0 C7 1 0.598300 0.366005 0.443146 11.00000 0.02166 0.02216 = 0.01929 0.00218 0.00061 0.00068 C8 1 0.808905 0.400541 0.493009 11.00000 0.02445 0.03514 = 0.02491 0.00207 -0.00343 0.00002 AFIX 43 H8 2 0.861503 0.439977 0.521634 11.00000 -1.30000 AFIX 0 C9 1 0.880124 0.318307 0.460224 11.00000 0.02183 0.03855 = 0.02834 0.00640 0.00157 0.00520 AFIX 43 H9 2 0.979093 0.301919 0.466186 11.00000 -1.30000 AFIX 0 C10 1 0.799458 0.260698 0.418012 11.00000 0.02770 0.02627 = 0.02656 0.00604 0.00694 0.00566 C11 1 0.867210 0.167442 0.381406 11.00000 0.03632 0.03591 = 0.04297 -0.00241 0.00869 0.01278 AFIX 137 H11A 2 0.821923 0.094609 0.390512 11.00000 -1.30000 H11B 2 0.970636 0.163130 0.389475 11.00000 -1.30000 H11C 2 0.852514 0.184794 0.340758 11.00000 -1.30000 AFIX 0 H1N2 2 0.418749 0.445209 0.459438 11.00000 0.04366 H1N1 2 0.517304 0.494144 0.133351 11.00000 0.04097 H2N1 2 0.445858 0.604325 0.146330 11.00000 0.04994 HKLF 4 REM smz_fiilt175_a.res in Pbca REM R1 = 0.0374 for 2546 Fo > 4sig(Fo) and 0.0465 for all 2998 data REM 176 parameters refined using 0 restraints END WGHT 0.0430 1.3039 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 0.402, deepest hole -0.436, 1-sigma level 0.053 Q1 1 0.3549 0.3772 0.3501 11.00000 0.05 0.40 Q2 1 0.4677 0.4438 0.2201 11.00000 0.05 0.28 Q3 1 0.4248 0.5090 0.1826 11.00000 0.05 0.25 Q4 1 0.3858 0.5190 0.2288 11.00000 0.05 0.24 Q5 1 0.8369 0.2860 0.4444 11.00000 0.05 0.24 Q6 1 0.4025 0.3734 0.3024 11.00000 0.05 0.24 Q7 1 0.3589 0.5375 0.2819 11.00000 0.05 0.23 Q8 1 0.4033 0.3595 0.4194 11.00000 0.05 0.23 Q9 1 0.3298 0.4468 0.3101 11.00000 0.05 0.23 Q10 1 0.6354 0.3838 0.4723 11.00000 0.05 0.22 Q11 1 0.3735 0.4594 0.3189 11.00000 0.05 0.22 Q12 1 0.2478 0.3766 0.3964 11.00000 0.05 0.21 Q13 1 0.8266 0.2144 0.3982 11.00000 0.05 0.21 Q14 1 0.3393 0.1998 0.3626 11.00000 0.05 0.21 Q15 1 0.7234 0.2627 0.4206 11.00000 0.05 0.20 Q16 1 0.4377 0.3580 0.2510 11.00000 0.05 0.20 Q17 1 0.7384 0.4194 0.4814 11.00000 0.05 0.19 Q18 1 0.8353 0.3404 0.4820 11.00000 0.05 0.19 Q19 1 0.8550 0.3874 0.4622 11.00000 0.05 0.19 Q20 1 0.6229 0.2767 0.3763 11.00000 0.05 0.19 Q21 1 0.8564 0.4728 0.5132 11.00000 0.05 0.19 Q22 1 0.3689 0.2725 0.3878 11.00000 0.05 0.18 Q23 1 0.3042 0.2700 0.3801 11.00000 0.05 0.17 Q24 1 0.6574 0.4194 0.4494 11.00000 0.05 0.17 Q25 1 0.6348 0.3265 0.4217 11.00000 0.05 0.17 Q26 1 0.7399 0.2846 0.4108 11.00000 0.05 0.17 Q27 1 0.3896 0.4816 0.1449 11.00000 0.05 0.16 Q28 1 0.2082 0.4737 0.4085 11.00000 0.05 0.16 Q29 1 0.2085 0.4014 0.4405 11.00000 0.05 0.15 Q30 1 0.8419 0.4408 0.5435 11.00000 0.05 0.15 Q31 1 0.0917 0.3799 0.4468 11.00000 0.05 0.15 Q32 1 0.3465 0.5234 0.1479 11.00000 0.05 0.15 ; _shelx_res_checksum 91735 _shelx_hkl_file ; 0 0 4 2466.68 19.93 0 0 4 2968.58 19.92 0 0 5 15.58 3.36 0 0 -5 12.49 2.95 0 0 5 11.85 2.45 0 0 6 7788.90 39.81 0 0 -6 7662.85 42.05 0 0 6 7824.29 43.12 0 0 7 15.71 2.99 0 0 7 20.60 1.58 0 0 8 1217.19 18.40 0 0 8 1171.09 9.46 0 0 8 1266.44 20.03 0 0 9 27.13 5.29 0 0 9 6.72 2.30 0 0 10 6022.98 45.86 0 0 11 153.76 8.88 0 0 12 -0.14 2.12 0 0 13 1.35 3.19 0 0 14 910.89 21.48 0 0 15 27.67 4.94 0 0 16 19.82 3.93 0 0 17 10.62 5.35 0 0 18 1623.10 33.37 0 0 19 72.67 8.41 0 0 20 192.12 12.57 0 0 21 13.39 4.83 0 0 22 280.34 15.80 0 0 23 13.34 5.01 0 0 24 84.89 9.71 0 0 25 1.51 3.38 0 0 26 68.45 9.01 0 0 27 1.63 3.92 0 0 28 77.29 9.87 0 0 29 15.53 5.79 0 0 30 470.97 25.11 0 1 3 8.39 0.91 0 -1 4 1.30 0.78 0 1 -4 1.44 1.17 0 1 4 1.26 0.96 0 -1 -4 -0.28 1.27 0 1 4 1.66 0.98 0 -1 5 1.01 1.37 0 -1 -5 2.11 1.03 0 1 5 2.81 1.29 0 1 5 1.91 1.34 0 1 -5 2.62 1.71 0 1 5 1.78 1.19 0 1 6 1.01 1.55 0 1 -6 -0.46 1.70 0 -1 6 -0.20 1.61 0 -1 -6 -0.69 1.20 0 1 6 -0.40 1.24 0 1 6 0.67 1.37 0 -1 7 0.31 1.72 0 1 -7 3.62 1.98 0 1 7 1.20 1.23 0 -1 7 1.95 0.92 0 -1 7 1.00 1.54 0 1 7 1.26 1.41 0 1 7 0.09 1.08 0 -1 8 0.80 0.78 0 1 -8 3.25 1.97 0 1 8 1.35 1.53 0 1 -8 0.04 0.58 0 1 8 -0.10 1.09 0 -1 8 -0.18 1.47 0 -1 8 -3.04 2.25 0 1 8 3.10 1.32 0 1 9 3.98 1.95 0 1 -9 0.53 0.57 0 1 9 -0.04 1.38 0 1 -9 -0.13 1.90 0 -1 9 -0.37 2.01 0 -1 9 0.41 0.80 0 1 9 0.00 1.34 0 1 -10 0.82 0.56 0 -1 -10 -0.04 0.42 0 -1 10 0.35 0.72 0 -1 10 -1.44 2.27 0 1 10 0.97 1.81 0 1 -10 2.22 2.35 0 -1 11 0.59 0.79 0 1 11 -0.97 1.92 0 -1 -11 3.07 0.80 0 -1 11 1.34 2.29 0 -1 12 1.77 0.85 0 -1 12 0.90 2.17 0 1 12 0.38 0.61 0 -1 -12 0.50 0.47 0 -1 13 -0.26 0.63 0 -1 13 -0.29 2.40 0 1 13 1.21 2.11 0 -1 -13 0.33 0.37 0 1 13 -0.29 0.59 0 1 14 -1.02 2.61 0 -1 -14 0.31 0.30 0 1 14 -0.04 0.61 0 1 15 0.24 0.57 0 1 15 -1.30 2.22 0 -1 15 1.29 2.51 0 1 16 -1.84 2.78 0 -1 16 -0.31 2.91 0 -1 17 1.25 2.98 0 1 17 2.11 2.70 0 1 18 -2.80 2.90 0 -1 18 -1.58 3.33 0 -1 19 -1.80 3.73 0 1 19 3.39 3.34 0 -1 20 -1.78 3.70 0 1 20 2.24 3.56 0 -1 21 1.22 3.10 0 1 21 -6.48 4.58 0 1 22 -4.09 3.38 0 -1 22 1.68 3.40 0 -1 23 -2.57 3.92 0 1 23 -0.50 3.47 0 -1 24 2.69 3.45 0 1 24 -3.32 3.54 0 -1 25 1.03 3.99 0 1 25 2.86 3.19 0 1 26 -3.42 3.18 0 -1 26 0.45 3.79 0 -1 27 -11.58 6.04 0 1 27 1.04 2.99 0 -1 28 -7.25 6.00 0 1 28 1.26 3.10 0 -1 29 -3.39 4.66 0 1 29 1.38 3.49 0 1 30 -9.00 4.63 0 1 31 9.59 5.12 0 2 0 9.42 0.95 0 -2 0 10.04 1.59 0 2 -1 8463.97 27.50 0 2 1 8280.49 36.65 0 2 2 4304.99 27.37 0 -2 -2 4311.95 27.83 0 2 -2 4380.34 22.88 0 2 2 4295.52 27.57 0 -2 2 4276.39 22.90 0 -2 -2 4375.11 27.16 0 -2 -2 4235.40 25.75 0 2 2 4267.93 25.42 0 -2 -3 9885.80 43.05 0 -2 -3 9917.14 40.42 0 2 -3 9704.01 38.50 0 2 3 9999.00 40.10 0 -2 3 9744.22 39.20 0 2 3 9921.54 43.87 0 2 3 9635.51 26.23 0 -2 -3 9822.74 44.21 0 2 3 9961.51 44.23 0 2 -4 7932.86 38.55 0 -2 -4 8131.37 42.23 0 2 4 8243.00 41.96 0 -2 4 7895.52 38.84 0 -2 -4 7825.71 27.11 0 2 4 8271.67 38.03 0 -2 -4 7872.06 40.78 0 2 4 8001.96 27.35 0 2 4 8032.16 42.27 0 -2 -5 8264.21 32.18 0 -2 5 8672.27 44.42 0 2 5 8580.01 46.32 0 -2 -5 8173.03 44.84 0 2 -5 8569.20 43.70 0 2 5 8456.97 46.49 0 -2 -5 8612.31 45.20 0 2 5 8604.31 45.71 0 -2 -6 8027.50 35.57 0 2 6 8065.73 35.44 0 2 6 8344.44 47.75 0 2 -6 8171.19 46.47 0 2 6 8377.02 49.10 0 -2 -6 8133.18 47.36 0 -2 6 8491.09 47.38 0 2 6 8389.36 48.22 0 2 7 99.94 5.60 0 2 7 96.04 5.53 0 -2 -7 90.84 4.25 0 2 7 92.08 4.30 0 -2 7 99.35 5.59 0 2 7 89.38 2.64 0 -2 -7 94.08 5.68 0 2 -7 91.83 5.55 0 -2 -8 575.83 11.38 0 -2 8 618.28 14.62 0 2 8 591.45 14.22 0 2 8 569.69 13.26 0 2 8 587.57 11.49 0 2 -8 608.13 14.85 0 2 8 587.37 14.05 0 2 8 571.25 7.48 0 2 9 2051.51 26.38 0 2 -9 2053.02 28.44 0 2 9 1977.57 22.72 0 -2 9 1896.15 27.17 0 2 9 1965.03 15.47 0 2 -10 1042.49 21.34 0 2 10 999.10 17.33 0 2 10 1013.94 12.15 0 -2 10 987.04 13.92 0 -2 10 1007.83 21.05 0 2 -11 1336.70 25.60 0 -2 11 1353.35 16.54 0 2 11 1374.18 15.20 0 -2 11 1382.53 25.04 0 2 11 1345.93 21.34 0 2 12 616.97 10.99 0 2 12 630.69 15.47 0 -2 12 606.51 11.21 0 2 -12 644.82 10.42 0 2 -12 648.62 18.41 0 -2 12 608.48 17.94 0 2 -13 156.08 10.06 0 -2 13 179.98 10.15 0 2 13 170.71 8.75 0 -2 13 155.63 5.74 0 2 -13 162.39 5.24 0 2 13 168.92 6.12 0 -2 -14 853.15 11.11 0 -2 14 895.69 22.68 0 2 14 885.04 19.96 0 2 -14 881.25 12.08 0 2 14 889.00 14.72 0 -2 14 887.37 13.60 0 2 15 58.62 6.08 0 -2 -15 32.22 2.09 0 -2 15 47.23 6.42 0 2 15 42.61 3.78 0 -2 15 38.26 3.01 0 2 16 111.11 5.81 0 2 16 111.72 8.01 0 -2 16 108.61 4.81 0 -2 -16 95.68 3.31 0 -2 16 138.07 9.98 0 2 17 564.19 10.44 0 -2 17 592.69 20.69 0 2 17 579.46 18.32 0 2 17 569.39 13.58 0 -2 17 584.23 10.94 0 2 18 384.84 15.82 0 2 18 346.57 11.11 0 2 18 338.55 7.88 0 -2 18 393.06 17.70 0 -2 19 849.84 26.66 0 2 19 877.43 24.08 0 -2 20 149.12 11.88 0 2 20 157.73 11.01 0 2 21 82.89 8.14 0 -2 21 71.11 8.49 0 -2 22 20.18 6.24 0 2 22 13.45 4.67 0 -2 23 660.28 25.92 0 2 23 636.57 23.62 0 -2 24 30.84 7.44 0 2 24 32.96 6.49 0 2 25 20.34 5.64 0 -2 25 20.74 6.24 0 2 26 149.10 12.50 0 -2 26 163.66 14.40 0 -2 27 22.72 6.78 0 2 27 22.20 5.79 0 2 28 16.77 5.27 0 -2 28 6.62 4.34 0 -2 29 87.52 11.50 0 2 29 105.53 11.40 0 2 30 5.44 4.29 0 -3 0 2.69 2.32 0 -3 0 7.44 2.30 0 -3 0 4.57 1.28 0 3 0 2.20 1.25 0 -3 -1 2.13 1.63 0 3 1 4.47 1.31 0 -3 -1 1.19 2.24 0 3 1 5.40 2.17 0 3 -1 1.71 1.01 0 -3 1 -0.61 1.19 0 3 1 6.43 2.63 0 3 2 4.15 2.18 0 -3 2 0.04 1.08 0 -3 -2 -1.35 1.75 0 3 2 0.34 1.38 0 -3 -2 1.20 2.09 0 3 -2 2.42 1.25 0 -3 -2 6.59 2.27 0 -3 3 -0.18 1.12 0 -3 -3 -2.01 1.69 0 3 3 1.88 1.77 0 -3 -3 -4.67 2.60 0 -3 -3 0.35 0.71 0 3 3 -1.44 2.30 0 -3 -3 2.61 1.65 0 3 -3 -0.38 1.37 0 3 4 0.94 2.18 0 3 -4 3.33 1.73 0 3 4 -1.82 1.80 0 3 4 -0.18 1.18 0 -3 4 0.83 1.19 0 3 4 1.33 0.83 0 -3 -4 -0.85 1.64 0 -3 -4 2.46 2.36 0 -3 -4 0.14 0.73 0 -3 -4 -0.30 1.47 0 3 5 0.95 1.84 0 3 5 4.30 2.28 0 3 -5 -0.44 1.43 0 -3 -5 -0.05 0.85 0 -3 -5 -0.86 2.10 0 -3 -5 1.04 1.23 0 3 5 -1.10 1.59 0 3 5 0.03 0.95 0 -3 5 1.75 1.50 0 -3 -5 0.49 1.86 0 -3 -6 0.85 2.24 0 3 6 3.47 1.75 0 3 6 5.52 2.31 0 -3 -6 1.39 1.98 0 3 -6 2.17 1.80 0 -3 6 3.92 1.70 0 -3 -6 2.89 0.96 0 3 6 3.75 1.85 0 3 6 2.31 1.06 0 -3 -7 -0.48 1.97 0 3 7 -0.03 1.38 0 -3 -7 0.08 0.79 0 3 7 1.17 2.16 0 3 -7 3.04 2.03 0 3 7 -1.85 2.38 0 3 7 0.82 1.29 0 -3 7 -1.65 1.24 0 3 8 -1.83 2.34 0 3 8 0.22 1.28 0 -3 -8 0.02 2.12 0 -3 -8 0.26 1.02 0 3 8 -1.04 2.17 0 3 -8 0.53 1.84 0 -3 -9 0.00 2.16 0 3 9 -3.10 2.75 0 3 -9 1.77 1.94 0 -3 -9 0.48 0.88 0 3 9 0.64 1.33 0 3 10 0.61 2.63 0 3 10 0.21 1.43 0 3 -10 -2.39 2.35 0 -3 -10 -0.68 1.44 0 -3 -10 -1.99 2.82 0 3 -11 0.08 2.30 0 -3 11 -4.88 3.81 0 3 11 1.32 1.75 0 -3 12 -2.96 3.44 0 3 -12 0.82 2.46 0 3 12 -0.88 1.60 0 -3 12 0.67 1.19 0 3 -13 2.42 2.66 0 -3 13 0.16 1.14 0 -3 13 -1.32 2.77 0 3 13 1.99 1.94 0 3 -14 4.08 2.66 0 -3 14 -4.61 3.71 0 -3 14 -1.03 1.34 0 3 14 -1.07 1.87 0 3 14 0.13 0.74 0 -3 15 -1.24 2.92 0 3 15 -0.16 0.84 0 3 -15 1.28 3.09 0 3 -15 -0.48 1.00 0 3 15 -1.44 2.18 0 -3 15 -1.07 1.29 0 3 16 -0.99 0.96 0 3 16 -0.29 2.23 0 -3 16 0.37 1.25 0 3 -16 0.71 0.82 0 3 17 -1.24 1.09 0 -3 17 -0.89 1.17 0 3 18 0.02 2.69 0 -3 18 3.96 1.74 0 -3 18 -0.38 3.51 0 -3 19 1.06 1.31 0 -3 19 1.71 4.01 0 3 19 0.24 2.72 0 3 20 -3.31 3.28 0 -3 20 -5.34 4.82 0 3 21 2.37 3.03 0 -3 21 -1.73 3.77 0 -3 22 5.63 4.02 0 3 22 -1.85 2.76 0 -3 23 -2.06 3.39 0 3 23 -0.10 2.60 0 3 24 -2.10 3.17 0 -3 24 4.33 5.09 0 3 25 -3.62 3.57 0 -3 25 -0.24 4.01 0 3 26 -1.54 3.24 0 -3 26 2.33 4.57 0 -3 27 1.70 3.55 0 3 27 -1.44 2.87 0 -3 28 -0.06 3.47 0 -4 0 4265.48 25.35 0 -4 0 4468.71 37.84 0 4 0 4291.35 24.90 0 -4 0 4372.88 37.39 0 -4 1 1604.60 16.27 0 -4 -1 1583.75 22.68 0 -4 -1 1651.75 23.01 0 4 1 1581.71 14.93 0 4 -1 1570.06 15.89 0 4 2 1743.45 16.12 0 -4 2 1813.81 18.32 0 -4 -2 1858.26 24.74 0 4 2 1824.60 24.51 0 -4 -2 1841.77 24.60 0 4 2 1808.35 24.60 0 -4 -2 1834.93 23.73 0 4 -2 1757.67 18.08 0 -4 -3 143.13 4.10 0 -4 -3 145.16 7.20 0 -4 -3 147.35 7.18 0 4 3 149.52 7.41 0 -4 3 146.09 5.66 0 -4 -3 155.37 6.99 0 4 3 145.65 7.11 0 4 -3 146.26 5.73 0 -4 -4 220.65 8.34 0 -4 4 209.92 7.20 0 -4 -4 217.40 8.85 0 4 -4 195.84 7.04 0 -4 -4 200.05 4.76 0 4 4 203.79 8.61 0 -4 -4 217.03 8.87 0 4 4 210.99 8.86 0 4 5 288.85 9.72 0 -4 -5 275.38 9.46 0 4 5 277.06 10.47 0 4 -5 268.86 8.75 0 -4 -5 290.80 5.92 0 -4 -5 285.00 10.30 0 -4 5 286.57 8.92 0 4 -6 785.14 15.72 0 -4 -6 772.70 17.49 0 4 6 814.01 18.38 0 -4 6 827.24 16.12 0 -4 -6 808.28 18.26 0 -4 -6 783.98 10.23 0 4 6 785.32 16.29 0 4 6 798.10 10.49 0 4 7 351.75 11.12 0 4 7 358.11 12.74 0 4 7 353.72 7.66 0 4 -7 371.65 11.45 0 -4 7 399.82 11.89 0 -4 -7 346.63 12.39 0 -4 -7 355.78 7.56 0 -4 -7 353.97 12.28 0 4 -8 315.43 11.20 0 4 8 316.13 7.78 0 -4 -8 297.50 7.53 0 -4 -8 312.62 11.85 0 4 8 321.95 10.89 0 -4 -8 311.52 12.03 0 4 8 313.87 12.36 0 -4 -9 29.07 2.64 0 4 9 31.05 3.93 0 4 9 31.72 4.65 0 -4 -9 35.52 4.55 0 4 9 31.63 2.84 0 4 -9 31.60 4.37 0 4 -10 0.42 2.37 0 -4 -10 2.27 2.10 0 -4 -10 0.31 0.89 0 4 10 1.66 2.69 0 4 10 -0.20 1.36 0 4 10 -3.84 3.05 0 4 11 107.85 8.16 0 -4 -11 101.03 5.41 0 4 11 101.46 5.70 0 -4 -11 114.21 8.13 0 4 -11 121.64 8.14 0 4 11 99.68 6.53 0 4 12 1.09 2.53 0 4 12 3.68 2.08 0 4 -12 0.24 2.67 0 -4 -12 0.39 2.65 0 -4 12 6.48 3.09 0 4 12 -1.92 3.12 0 4 13 3.70 2.06 0 4 13 -1.93 3.38 0 4 -13 6.97 3.19 0 4 13 -2.79 2.79 0 -4 13 -0.85 3.51 0 4 14 198.48 12.02 0 4 14 193.28 8.97 0 4 -14 191.85 11.62 0 -4 14 195.15 11.57 0 -4 14 192.22 8.65 0 4 15 111.78 9.36 0 -4 15 107.20 6.45 0 4 15 109.92 7.16 0 4 -15 109.34 9.06 0 -4 15 116.05 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-2 -2 8 2.65 2.16 2 2 8 4.65 1.50 2 2 -8 3.62 1.44 2 2 9 25.38 3.18 -2 -2 9 25.32 3.79 2 -2 -9 21.14 2.65 -2 -2 -9 25.87 2.09 2 2 9 23.38 2.81 -2 -2 -9 23.97 3.10 -2 2 -9 26.14 4.10 -2 -2 9 20.78 2.94 -2 2 9 22.63 3.47 2 2 9 22.23 3.06 -2 -2 -9 24.14 3.24 -2 2 -9 25.25 3.00 -2 -2 -10 9.80 1.31 -2 -2 10 7.15 3.78 -2 -2 -10 9.82 2.30 2 2 10 10.29 2.09 -2 2 -10 8.78 3.24 -2 -2 10 11.19 2.34 -2 -2 -10 8.54 2.63 -2 2 10 15.26 3.36 -2 2 -10 6.92 1.74 -2 2 11 625.24 16.79 -2 -2 11 602.80 17.75 -2 -2 11 607.13 14.67 -2 -2 -11 636.23 16.38 -2 -2 -11 592.04 8.44 -2 2 -11 599.55 18.01 2 2 11 619.74 15.03 -2 2 -11 644.44 14.80 -2 -2 -12 4.44 0.81 -2 -2 12 3.49 1.82 -2 2 -12 7.38 3.04 -2 2 12 5.27 3.88 -2 -2 -12 11.00 3.49 -2 -2 13 1960.87 34.34 -2 2 -13 1947.37 34.38 2 2 13 1988.27 27.64 2 -2 -13 1990.07 26.37 -2 2 13 1998.81 32.01 -2 -2 13 1981.52 27.17 -2 -2 -13 2008.86 31.53 -2 -2 14 25.91 7.31 2 2 14 10.65 4.29 -2 2 14 16.09 3.95 -2 -2 -14 15.89 5.01 -2 -2 14 13.58 3.29 -2 2 -14 14.36 4.38 2 2 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18.94 4 2 -3 1098.14 22.51 4 2 3 1103.96 19.03 -4 -2 -4 2008.87 20.68 -4 -2 -4 2004.26 24.77 -4 -2 -4 2081.88 28.11 -4 -2 4 2071.74 31.17 4 2 4 2105.66 25.95 4 -2 4 1969.59 14.62 4 -2 4 2076.87 19.18 -4 -2 -4 1953.40 14.32 -4 2 -4 2009.29 31.01 -4 2 4 2011.15 23.38 4 2 4 2024.21 25.29 4 2 -4 2041.62 30.97 -4 -2 4 2125.69 26.03 -4 2 4 2017.35 31.42 -4 -2 4 2031.55 29.64 -4 2 5 98.58 7.69 -4 -2 -5 95.43 5.57 -4 2 -5 98.46 7.51 -4 -2 -5 101.81 6.57 -4 -2 5 134.14 8.82 4 2 -5 93.89 7.05 4 2 5 103.53 5.13 4 2 5 92.25 5.70 -4 -2 5 95.15 5.54 -4 -2 -5 82.04 2.97 4 2 5 92.79 5.62 4 -2 5 93.26 4.21 -4 -2 5 96.30 6.97 4 -2 6 205.07 6.23 -4 -2 -6 213.93 8.86 -4 -2 6 216.02 10.54 -4 2 6 220.16 10.89 -4 -2 -6 221.64 8.76 4 2 6 212.31 7.44 -4 2 -6 214.68 10.71 4 2 6 223.29 8.87 -4 -2 6 234.22 10.75 -4 -2 6 217.04 8.30 -4 -2 7 861.64 21.15 -4 2 7 844.50 17.37 -4 -2 7 838.71 16.44 -4 -2 -7 827.92 17.07 -4 -2 7 822.65 20.50 4 2 7 852.47 17.17 4 -2 -7 830.65 19.70 4 2 7 856.32 15.52 -4 2 -7 840.42 21.25 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-1.82 4.42 -11 -2 -3 0.55 3.15 -11 2 -3 2.79 4.43 -11 -2 3 -0.79 3.82 -11 2 3 0.80 3.74 11 -2 -4 28.89 7.14 11 2 -4 21.31 6.15 11 2 4 26.32 6.95 11 2 4 32.33 7.43 11 2 4 26.76 6.38 11 2 -4 23.59 6.62 -11 -2 -4 21.14 5.64 -11 2 -4 24.14 6.62 -11 2 4 21.46 6.20 -11 -2 4 21.25 5.60 11 2 -5 25.59 6.31 11 -2 -5 23.98 6.80 11 2 5 39.03 7.95 11 2 5 29.97 7.28 11 2 5 26.07 5.88 11 2 -5 33.05 7.64 -11 -2 -5 26.85 5.91 -11 2 -5 34.70 7.74 -11 2 5 27.32 6.89 -11 -2 5 29.24 6.67 11 2 -6 -0.46 3.15 11 2 6 -0.94 3.78 11 2 6 -4.45 4.22 11 2 6 3.76 4.31 11 -2 -6 -2.40 4.16 11 2 -6 8.15 5.40 -11 -2 -6 0.97 3.39 -11 2 -6 2.62 3.60 -11 2 6 2.95 5.32 -11 -2 6 2.35 4.40 11 2 7 -1.91 3.58 -11 -2 -7 0.71 3.26 -11 2 -7 -2.20 4.60 -11 2 7 3.12 5.15 11 2 7 -6.25 4.68 -11 -2 7 4.76 4.29 11 2 8 7.70 4.54 -11 -2 -8 15.73 4.82 -11 2 -8 25.47 6.25 11 2 8 19.02 5.84 -11 2 8 20.21 7.11 -11 -2 8 20.12 6.32 11 2 9 56.37 9.08 11 2 9 56.01 9.11 -11 2 -9 52.93 9.29 -11 -2 9 56.62 9.28 11 2 10 64.77 9.72 11 2 10 55.97 9.79 -11 2 -10 64.20 10.25 -11 -2 10 85.10 11.22 11 2 11 116.10 13.09 11 2 11 112.17 12.25 -11 -2 11 131.54 13.82 11 3 0 -3.41 4.30 11 3 0 2.63 4.30 -11 3 0 -7.26 6.04 11 3 -1 -0.05 4.03 11 3 1 2.04 3.65 11 3 1 10.92 5.84 11 3 -1 1.59 3.61 -11 3 -1 4.43 4.01 -11 3 1 -0.90 4.55 11 3 -2 6.55 3.85 11 3 2 6.92 4.23 11 3 2 6.32 4.20 11 3 -2 12.95 5.61 11 -3 -2 16.57 6.24 -11 3 -2 8.53 5.10 -11 -3 2 7.91 4.36 -11 3 2 5.98 4.54 11 -3 -3 6.74 4.57 11 3 3 3.10 3.70 11 3 -3 6.89 4.75 11 3 3 7.42 5.10 11 3 3 6.74 4.08 11 3 -3 3.26 3.49 -11 3 -3 5.52 5.31 -11 -3 3 1.48 3.42 -11 3 3 -4.82 5.64 11 -3 -4 18.88 6.58 11 3 -4 1.92 3.48 11 3 4 6.27 4.93 11 3 4 -2.18 4.03 11 3 -4 11.10 5.88 11 3 4 2.09 4.00 -11 3 -4 2.84 4.24 -11 -3 4 1.54 3.71 -11 3 4 7.00 5.18 11 3 -5 79.72 10.62 11 3 5 85.97 11.07 11 3 -5 95.06 12.17 11 3 5 86.17 10.82 -11 3 -5 97.37 12.39 -11 3 5 97.32 12.13 -11 -3 5 86.78 10.26 11 3 -6 10.65 4.30 11 3 6 3.60 3.25 11 3 6 14.15 5.68 -11 3 -6 13.71 5.79 -11 3 6 17.98 6.30 -11 -3 6 11.52 4.78 11 3 -7 -4.00 3.56 11 3 7 0.23 2.91 11 3 7 -2.33 4.53 -11 3 -7 -2.49 4.09 -11 -3 7 -5.62 4.61 11 3 8 -0.55 4.14 11 3 -8 1.48 2.92 11 3 8 4.18 3.35 -11 -3 8 12.93 5.30 11 3 -9 3.22 3.48 11 3 9 3.62 3.82 -11 -3 9 17.06 5.85 11 3 9 10.40 5.39 11 3 10 32.59 6.99 11 3 10 26.85 6.87 -11 -3 11 10.11 5.79 11 4 0 4.42 4.37 11 4 0 5.12 4.55 -11 4 0 -5.36 4.97 11 4 -1 114.49 12.91 11 4 1 111.53 12.69 -11 4 -1 123.22 13.68 -11 4 1 109.28 13.02 11 4 1 106.71 12.46 11 4 -1 106.43 12.54 11 4 -2 11.13 5.01 11 4 2 21.92 6.77 11 4 2 13.36 5.12 11 4 -2 16.46 5.44 -11 4 -2 27.60 8.06 -11 4 2 17.68 6.59 11 4 3 11.54 5.59 11 4 -3 0.73 3.34 11 4 3 8.00 4.75 11 4 -3 0.68 3.34 -11 4 -3 2.15 5.03 11 4 -4 2.72 3.55 11 4 4 1.96 3.18 11 4 4 2.42 4.43 11 4 -4 3.03 3.54 11 4 5 3.29 4.14 11 4 -5 0.14 3.74 11 4 5 1.42 3.17 11 4 -6 0.42 2.91 11 4 6 -1.84 3.34 11 4 6 -1.90 3.50 11 4 -7 -3.06 3.74 11 4 7 0.01 3.42 11 4 7 -2.08 3.72 11 4 -8 18.84 5.40 11 4 8 25.57 6.07 11 4 8 22.73 6.37 11 4 -9 8.30 4.27 11 4 9 17.19 6.21 11 5 0 12.75 5.70 11 5 1 59.39 9.56 11 5 -2 181.90 16.06 11 5 2 161.28 15.21 11 5 -3 3.99 3.57 11 5 3 1.72 3.87 11 5 -4 27.37 6.71 11 5 4 25.77 6.52 11 5 4 37.22 8.65 11 5 5 17.11 7.03 11 5 -5 4.57 4.09 11 5 5 9.59 4.78 11 5 -6 65.27 9.64 11 5 6 53.30 8.63 11 5 6 62.94 10.04 11 5 -7 4.62 4.11 11 5 7 -3.63 4.24 11 5 -8 18.91 5.83 11 5 -9 2.04 2.99 11 6 5 27.89 7.64 -12 0 0 38.82 8.09 -12 0 -1 1.60 4.00 -12 0 1 -11.30 5.81 -12 0 -2 1.51 3.76 -12 0 2 -2.75 4.81 -12 0 -3 -0.39 3.75 -12 0 3 -0.31 4.39 -12 0 -4 71.98 10.18 -12 0 -5 -4.88 4.12 -12 0 -6 3.92 3.46 -12 -1 0 4.12 4.37 -12 -1 -1 24.43 6.07 -12 -1 1 16.95 5.55 -12 -1 -2 3.86 4.03 -12 -1 2 -6.99 5.03 -12 -1 -3 -1.94 3.95 -12 -1 3 -4.16 3.92 -12 -1 -4 14.82 5.69 -12 -1 4 3.59 4.11 -12 -1 -5 18.45 5.79 -12 -1 5 20.73 6.15 -12 -1 -6 0.45 3.03 -12 -1 -7 -3.21 3.65 -12 -2 2 -4.61 4.95 -12 -2 3 64.63 9.75 -12 -2 4 98.16 11.59 -12 -2 5 30.31 7.27 -12 -2 6 24.73 6.77 -12 -2 7 194.89 16.62 TITL smz_fiilt175 in Pbca REM Pbca (#61 in standard setting) CELL 0.71073 9.096288 11.557437 22.861224 90.0000 90.0000 90.0000 ZERR 6.00 0.000248 0.000334 0.000707 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 46047