data_smz_f2_185 _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 9.0885(6) _cell_length_b 11.5482(7) _cell_length_c 22.7898(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2391.9(2) _cell_formula_units_Z 8 _cell_measurement_temperature 184.9(1) _cell_measurement_reflns_used 2502 _cell_measurement_theta_min 4.2340 _cell_measurement_theta_max 29.2280 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.468 _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 0.271 _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 0.96499 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; crysalispro, agilent technologies, version 1.171.37.33 (release 27-03-2014 crysalis171 .net) (compiled mar 27 2014,17:12:48) empirical absorption correction using spherical harmonics, implemented in scale3 abspack scaling algorithm. ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 184.9(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 7472 _diffrn_reflns_av_unetI/netI 0.0318 _diffrn_reflns_av_R_equivalents 0.0219 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.640 _diffrn_reflns_theta_max 29.383 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.870 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.870 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.870 _diffrn_reflns_point_group_measured_fraction_full 0.997 _reflns_number_total 2872 _reflns_number_gt 2313 _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 ; 'Tue Feb 03 13:58:01 2015' ; _computing_cell_refinement ; 'Tue Feb 03 13:58:01 2015' ; _computing_data_reduction ; 'Tue Feb 03 13:58:01 2015' ; _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^)+(0.0379P)^2^+1.3510P] 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 2872 _refine_ls_number_parameters 176 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0534 _refine_ls_R_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.1003 _refine_ls_wR_factor_gt 0.0932 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _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 0.66818(5) 0.34605(4) 0.61032(2) 0.02209(13) Uani 1 1 d . . . . . O1 O 0.65815(15) 0.22311(11) 0.61360(6) 0.0305(3) Uani 1 1 d . . . . . O2 O 0.80335(14) 0.39714(12) 0.59039(6) 0.0279(3) Uani 1 1 d . . . . . N1 N 0.5456(2) 0.53216(16) 0.84551(8) 0.0355(4) Uani 1 1 d D . . . . N2 N 0.54861(17) 0.39525(13) 0.56282(7) 0.0243(3) Uani 1 1 d D . . . . N3 N 0.34391(17) 0.28503(13) 0.59122(7) 0.0261(3) Uani 1 1 d . . . . . N4 N 0.33335(16) 0.42607(14) 0.51463(6) 0.0248(3) Uani 1 1 d . . . . . C1 C 0.6253(2) 0.40368(15) 0.67855(8) 0.0227(4) Uani 1 1 d . . . . . C2 C 0.5518(2) 0.33691(17) 0.71969(9) 0.0308(4) Uani 1 1 d . . . . . H2 H 0.5219 0.2622 0.7102 0.040 Uiso 1 1 calc R U . . . C3 C 0.5231(2) 0.38120(17) 0.77443(9) 0.0325(5) Uani 1 1 d . . . . . H3 H 0.4725 0.3363 0.8016 0.042 Uiso 1 1 calc R U . . . C4 C 0.5687(2) 0.49266(16) 0.79000(8) 0.0274(4) Uani 1 1 d . . . . . C5 C 0.6422(2) 0.55904(15) 0.74758(9) 0.0286(4) Uani 1 1 d . . . . . H5 H 0.6731 0.6336 0.7568 0.037 Uiso 1 1 calc R U . . . C6 C 0.6691(2) 0.51531(16) 0.69248(8) 0.0257(4) Uani 1 1 d . . . . . H6 H 0.7167 0.5606 0.6646 0.033 Uiso 1 1 calc R U . . . C7 C 0.40177(19) 0.36600(15) 0.55691(7) 0.0218(4) Uani 1 1 d . . . . . C8 C 0.1914(2) 0.40052(18) 0.50721(8) 0.0296(4) Uani 1 1 d . . . . . H8 H 0.1387 0.4403 0.4786 0.038 Uiso 1 1 calc R U . . . C9 C 0.1202(2) 0.31861(18) 0.53974(9) 0.0307(4) Uani 1 1 d . . . . . H9 H 0.0211 0.3023 0.5336 0.040 Uiso 1 1 calc R U . . . C10 C 0.2005(2) 0.26088(16) 0.58205(8) 0.0279(4) Uani 1 1 d . . . . . C11 C 0.1328(3) 0.16781(19) 0.61860(10) 0.0409(5) Uani 1 1 d . . . . . H11A H 0.1785 0.0950 0.6096 0.053 Uiso 1 1 calc R U . . . H11B H 0.0294 0.1633 0.6103 0.053 Uiso 1 1 calc R U . . . H11C H 0.1470 0.1853 0.6594 0.053 Uiso 1 1 calc R U . . . H1N2 H 0.583(3) 0.4508(17) 0.5409(9) 0.043(7) Uiso 1 1 d D . . . . H1N1 H 0.482(2) 0.4928(19) 0.8662(10) 0.048(7) Uiso 1 1 d D . . . . H2N1 H 0.553(3) 0.6050(15) 0.8540(11) 0.050(7) Uiso 1 1 d 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 0.0227(2) 0.0235(2) 0.0201(2) 0.00195(18) -0.00044(16) 0.00298(17) O1 0.0399(8) 0.0230(7) 0.0287(7) 0.0016(6) -0.0007(6) 0.0063(6) O2 0.0215(7) 0.0383(8) 0.0239(6) 0.0012(6) 0.0001(5) 0.0017(6) N1 0.0467(11) 0.0313(9) 0.0286(9) -0.0048(8) 0.0123(8) -0.0030(9) N2 0.0221(8) 0.0260(8) 0.0247(8) 0.0082(7) -0.0026(6) -0.0030(6) N3 0.0268(8) 0.0259(8) 0.0257(8) 0.0007(7) 0.0028(6) -0.0036(6) N4 0.0227(8) 0.0293(8) 0.0224(7) 0.0023(7) -0.0017(6) -0.0011(6) C1 0.0232(9) 0.0243(9) 0.0206(8) 0.0012(7) 0.0001(7) 0.0025(7) C2 0.0377(11) 0.0257(9) 0.0291(10) -0.0001(8) 0.0035(8) -0.0059(8) C3 0.0401(12) 0.0294(10) 0.0280(10) 0.0042(8) 0.0097(8) -0.0055(9) C4 0.0290(10) 0.0278(9) 0.0253(9) 0.0003(8) 0.0031(7) 0.0043(8) C5 0.0343(11) 0.0205(8) 0.0309(9) -0.0014(8) 0.0040(8) -0.0002(8) C6 0.0275(10) 0.0227(9) 0.0271(9) 0.0060(8) 0.0042(7) 0.0013(7) C7 0.0223(9) 0.0223(8) 0.0208(8) -0.0029(7) 0.0011(7) -0.0002(7) C8 0.0239(10) 0.0380(11) 0.0268(9) -0.0025(8) -0.0036(7) -0.0001(8) C9 0.0223(10) 0.0389(11) 0.0308(10) -0.0080(9) 0.0012(8) -0.0062(8) C10 0.0297(10) 0.0277(9) 0.0263(9) -0.0069(8) 0.0062(7) -0.0047(8) C11 0.0379(12) 0.0394(12) 0.0456(13) 0.0038(10) 0.0082(10) -0.0117(10) _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 1.4246(13) . ? S1 O2 1.4366(13) . ? S1 N2 1.6359(15) . ? S1 C1 1.7357(18) . ? N1 C4 1.361(2) . ? N1 H1N1 0.871(16) . ? N1 H2N1 0.866(16) . ? N2 C7 1.383(2) . ? N2 H1N2 0.871(16) . ? N3 C7 1.328(2) . ? N3 C10 1.349(2) . ? N4 C8 1.334(2) . ? N4 C7 1.340(2) . ? C1 C2 1.386(3) . ? C1 C6 1.386(3) . ? C2 C3 1.373(3) . ? C2 H2 0.9300 . ? C3 C4 1.398(3) . ? C3 H3 0.9300 . ? C4 C5 1.403(3) . ? C5 C6 1.375(3) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.365(3) . ? C8 H8 0.9300 . ? C9 C10 1.381(3) . ? C9 H9 0.9300 . ? C10 C11 1.493(3) . ? 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(8) . . ? O1 S1 N2 109.77(8) . . ? O2 S1 N2 102.48(8) . . ? O1 S1 C1 108.71(8) . . ? O2 S1 C1 108.55(8) . . ? N2 S1 C1 108.08(8) . . ? C4 N1 H1N1 115.5(17) . . ? C4 N1 H2N1 121.4(17) . . ? H1N1 N1 H2N1 116(2) . . ? C7 N2 S1 128.35(13) . . ? C7 N2 H1N2 118.0(16) . . ? S1 N2 H1N2 113.4(16) . . ? C7 N3 C10 115.91(16) . . ? C8 N4 C7 115.17(16) . . ? C2 C1 C6 120.08(17) . . ? C2 C1 S1 120.08(14) . . ? C6 C1 S1 119.81(14) . . ? C3 C2 C1 119.92(18) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 121.16(18) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? N1 C4 C3 119.91(18) . . ? N1 C4 C5 122.07(18) . . ? C3 C4 C5 117.98(17) . . ? C6 C5 C4 120.87(17) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C5 C6 C1 119.97(17) . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? N3 C7 N4 127.18(17) . . ? N3 C7 N2 119.79(16) . . ? N4 C7 N2 113.03(15) . . ? N4 C8 C9 122.89(19) . . ? N4 C8 H8 118.6 . . ? C9 C8 H8 118.6 . . ? C8 C9 C10 117.57(18) . . ? C8 C9 H9 121.2 . . ? C10 C9 H9 121.2 . . ? N3 C10 C9 121.28(18) . . ? N3 C10 C11 117.42(18) . . ? C9 C10 C11 121.28(19) . . ? 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 46.29(18) . . . . ? O2 S1 N2 C7 173.34(16) . . . . ? C1 S1 N2 C7 -72.14(18) . . . . ? O1 S1 C1 C2 -17.50(18) . . . . ? O2 S1 C1 C2 -147.95(15) . . . . ? N2 S1 C1 C2 101.60(16) . . . . ? O1 S1 C1 C6 160.31(15) . . . . ? O2 S1 C1 C6 29.85(17) . . . . ? N2 S1 C1 C6 -80.59(16) . . . . ? C6 C1 C2 C3 -0.4(3) . . . . ? S1 C1 C2 C3 177.42(16) . . . . ? C1 C2 C3 C4 -0.9(3) . . . . ? C2 C3 C4 N1 -176.6(2) . . . . ? C2 C3 C4 C5 1.3(3) . . . . ? N1 C4 C5 C6 177.48(19) . . . . ? C3 C4 C5 C6 -0.3(3) . . . . ? C4 C5 C6 C1 -0.9(3) . . . . ? C2 C1 C6 C5 1.3(3) . . . . ? S1 C1 C6 C5 -176.52(14) . . . . ? C10 N3 C7 N4 0.3(3) . . . . ? C10 N3 C7 N2 -179.23(16) . . . . ? C8 N4 C7 N3 0.3(3) . . . . ? C8 N4 C7 N2 179.82(16) . . . . ? S1 N2 C7 N3 -2.8(3) . . . . ? S1 N2 C7 N4 177.60(13) . . . . ? C7 N4 C8 C9 -0.5(3) . . . . ? N4 C8 C9 C10 0.2(3) . . . . ? C7 N3 C10 C9 -0.6(3) . . . . ? C7 N3 C10 C11 178.22(17) . . . . ? C8 C9 C10 N3 0.5(3) . . . . ? C8 C9 C10 C11 -178.36(19) . . . . ? _refine_diff_density_max 0.310 _refine_diff_density_min -0.439 _refine_diff_density_rms 0.052 _shelx_res_file ; smz_f2_185.res created by SHELXL-2014/7 TITL smz_f2_185 in Pbca REM Old TITL smz_f2_185 in Pbca REM SHELXT solution in Pbca REM R1 0.111, Rweak 0.439, Alpha 0.030, Orientation as input REM Formula found by SHELXT: C12 N3 O2 S CELL 0.71073 9.0885 11.5482 22.7898 90.000 90.000 90.000 ZERR 8.000 0.0006 0.0007 0.0012 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 DFIX 0.89 .02 N2 H1N2 N1 H1N1 N1 H2N1 PLAN -32 BOND $H L.S. 12 SIZE 0.50 0.40 0.20 ACTA CONF HTAB LIST 4 WGHT 0.037900 1.351000 FVAR 0.56173 S1 5 0.668181 0.346048 0.610324 11.00000 0.02269 0.02350 = 0.02009 0.00195 -0.00044 0.00298 O1 4 0.658150 0.223106 0.613598 11.00000 0.03994 0.02298 = 0.02866 0.00159 -0.00066 0.00634 O2 4 0.803353 0.397136 0.590388 11.00000 0.02155 0.03827 = 0.02386 0.00122 0.00012 0.00173 N1 3 0.545591 0.532158 0.845515 11.00000 0.04665 0.03128 = 0.02858 -0.00476 0.01231 -0.00300 N2 3 0.548613 0.395253 0.562815 11.00000 0.02209 0.02597 = 0.02470 0.00817 -0.00255 -0.00296 N3 3 0.343906 0.285027 0.591223 11.00000 0.02678 0.02588 = 0.02573 0.00066 0.00279 -0.00364 N4 3 0.333354 0.426069 0.514634 11.00000 0.02266 0.02927 = 0.02237 0.00230 -0.00173 -0.00112 C1 1 0.625254 0.403678 0.678549 11.00000 0.02323 0.02426 = 0.02062 0.00124 0.00005 0.00250 C2 1 0.551774 0.336906 0.719691 11.00000 0.03768 0.02572 = 0.02906 -0.00005 0.00354 -0.00587 AFIX 43 H2 2 0.521878 0.262178 0.710245 11.00000 -1.30000 AFIX 0 C3 1 0.523146 0.381198 0.774428 11.00000 0.04015 0.02942 = 0.02801 0.00415 0.00971 -0.00554 AFIX 43 H3 2 0.472540 0.336258 0.801620 11.00000 -1.30000 AFIX 0 C4 1 0.568733 0.492661 0.790001 11.00000 0.02900 0.02782 = 0.02533 0.00034 0.00310 0.00429 C5 1 0.642201 0.559042 0.747577 11.00000 0.03434 0.02048 = 0.03086 -0.00135 0.00399 -0.00020 AFIX 43 H5 2 0.673127 0.633602 0.756835 11.00000 -1.30000 AFIX 0 C6 1 0.669095 0.515313 0.692479 11.00000 0.02748 0.02267 = 0.02707 0.00601 0.00417 0.00127 AFIX 43 H6 2 0.716669 0.560617 0.664581 11.00000 -1.30000 AFIX 0 C7 1 0.401769 0.365999 0.556906 11.00000 0.02234 0.02226 = 0.02085 -0.00293 0.00110 -0.00019 C8 1 0.191416 0.400523 0.507209 11.00000 0.02393 0.03797 = 0.02683 -0.00246 -0.00364 -0.00010 AFIX 43 H8 2 0.138688 0.440262 0.478615 11.00000 -1.30000 AFIX 0 C9 1 0.120165 0.318609 0.539741 11.00000 0.02227 0.03891 = 0.03084 -0.00803 0.00123 -0.00619 AFIX 43 H9 2 0.021141 0.302278 0.533636 11.00000 -1.30000 AFIX 0 C10 1 0.200516 0.260883 0.582049 11.00000 0.02973 0.02774 = 0.02633 -0.00689 0.00618 -0.00475 C11 1 0.132818 0.167807 0.618601 11.00000 0.03788 0.03936 = 0.04559 0.00376 0.00824 -0.01170 AFIX 137 H11A 2 0.178472 0.094982 0.609592 11.00000 -1.30000 H11B 2 0.029406 0.163268 0.610332 11.00000 -1.30000 H11C 2 0.147034 0.185307 0.659389 11.00000 -1.30000 AFIX 0 H1N2 2 0.582893 0.450845 0.540902 11.00000 0.04328 H1N1 2 0.482387 0.492815 0.866211 11.00000 0.04774 H2N1 2 0.553079 0.605007 0.853987 11.00000 0.05023 HKLF 4 REM smz_f2_185 in Pbca REM R1 = 0.0399 for 2313 Fo > 4sig(Fo) and 0.0534 for all 2872 data REM 176 parameters refined using 3 restraints END WGHT 0.0383 1.3628 REM Instructions for potential hydrogen bonds EQIV $1 -x+3/2, 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+3/2 HTAB N1 O2_$4 EQIV $5 -x+1, y+1/2, -z+3/2 HTAB N1 O1_$5 HTAB N1 N3_$5 REM Highest difference peak 0.310, deepest hole -0.439, 1-sigma level 0.052 Q1 1 0.6485 0.3762 0.6504 11.00000 0.05 0.31 Q2 1 0.6114 0.5235 0.7705 11.00000 0.05 0.25 Q3 1 0.7711 0.3612 0.6080 11.00000 0.05 0.23 Q4 1 0.3548 0.4126 0.5463 11.00000 0.05 0.21 Q5 1 0.6119 0.4606 0.6740 11.00000 0.05 0.21 Q6 1 0.6299 0.5401 0.7177 11.00000 0.05 0.20 Q7 1 0.5560 0.4401 0.7801 11.00000 0.05 0.19 Q8 1 0.6219 0.3676 0.7063 11.00000 0.05 0.18 Q9 1 0.5942 0.3610 0.5795 11.00000 0.05 0.17 Q10 1 0.5908 0.5015 0.8170 11.00000 0.05 0.17 Q11 1 0.3672 0.3376 0.5825 11.00000 0.05 0.17 Q12 1 0.7946 0.4035 0.5617 11.00000 0.05 0.17 Q13 1 0.3771 0.3001 0.5640 11.00000 0.05 0.17 Q14 1 0.1494 0.4767 0.4825 11.00000 0.05 0.17 Q15 1 0.1484 0.3040 0.5666 11.00000 0.05 0.17 Q16 1 0.3963 0.2618 0.6247 11.00000 0.05 0.16 Q17 1 0.8404 0.3949 0.5930 11.00000 0.05 0.16 Q18 1 0.6151 0.2709 0.6193 11.00000 0.05 0.16 Q19 1 0.5600 0.3604 0.7496 11.00000 0.05 0.16 Q20 1 0.4921 0.2582 0.6771 11.00000 0.05 0.16 Q21 1 0.1695 0.2587 0.5523 11.00000 0.05 0.16 Q22 1 0.4916 0.3562 0.5513 11.00000 0.05 0.15 Q23 1 0.6751 0.1426 0.6389 11.00000 0.05 0.15 Q24 1 0.6538 0.5262 0.8525 11.00000 0.05 0.15 Q25 1 0.6575 0.1961 0.6401 11.00000 0.05 0.15 Q26 1 0.6990 0.5237 0.7220 11.00000 0.05 0.15 Q27 1 0.3618 0.2447 0.5747 11.00000 0.05 0.14 Q28 1 0.6409 0.4022 0.8528 11.00000 0.05 0.14 Q29 1 0.3489 0.4842 0.5138 11.00000 0.05 0.14 Q30 1 0.3823 0.4175 0.4732 11.00000 0.05 0.14 Q31 1 0.6979 0.1178 0.5792 11.00000 0.05 0.14 Q32 1 0.6317 0.1990 0.6143 11.00000 0.05 0.14 ; _shelx_res_checksum 685 _shelx_hkl_file ; 0 0 -5 13.27 3.06 0 0 -6 7261.04 38.92 0 0 -7 78.15 5.87 0 0 -8 1217.54 18.47 0 0 -9 45.24 5.75 0 0 -10 5913.62 45.61 0 0 -11 208.01 10.05 0 0 -12 2.97 2.25 0 0 -13 6.98 3.35 0 0 -14 859.21 20.95 0 0 -15 34.12 5.59 0 0 -16 22.18 4.20 0 0 -17 12.38 4.27 0 0 -18 1544.90 32.40 0 0 -19 61.44 8.57 0 0 -20 191.12 12.49 0 0 -21 7.62 3.17 0 0 -22 264.23 15.35 0 0 -23 8.49 3.84 0 0 -24 93.27 9.70 0 0 -25 2.73 3.55 0 0 -26 62.10 8.39 0 0 -27 0.21 2.83 0 0 -28 75.24 10.08 0 0 -29 12.45 5.53 0 0 -30 460.52 24.86 0 0 -31 28.47 7.16 0 1 -4 0.42 1.10 0 -1 4 0.40 1.10 0 1 -5 4.38 1.65 0 -1 5 2.73 1.28 0 1 -6 2.93 1.86 0 -1 6 0.56 1.32 0 1 -7 -0.69 1.74 0 -1 7 1.39 1.32 0 1 -8 -0.78 1.72 0 1 -9 2.11 1.76 0 1 -10 0.96 1.83 0 1 -11 0.89 1.96 0 -1 -12 0.60 1.66 0 1 -12 0.86 2.11 0 -1 -13 -0.80 1.84 0 1 -13 -1.98 2.52 0 -1 -14 1.91 2.21 0 1 -14 -2.70 2.36 0 1 -15 0.09 2.30 0 -1 -15 0.76 2.37 0 1 -16 8.25 3.11 0 -1 -16 -1.09 2.55 0 1 -17 1.62 2.42 0 -1 -17 1.82 2.41 0 1 -18 1.43 2.97 0 -1 -18 0.68 2.44 0 1 -19 0.00 3.20 0 -1 -19 -0.86 3.18 0 1 -20 -1.72 2.99 0 -1 -20 -2.81 3.06 0 -1 -21 0.98 2.90 0 1 -21 -3.40 3.69 0 1 -22 -0.09 3.00 0 -1 -22 1.85 2.70 0 -1 -23 -3.02 3.14 0 1 -23 -2.81 3.42 0 1 -24 -4.63 4.03 0 -1 -24 1.07 2.71 0 -1 -25 -1.46 2.96 0 1 -25 -0.12 3.44 0 1 -26 0.48 3.07 0 -1 -26 -1.96 3.22 0 -1 -27 7.77 3.86 0 1 -27 -4.72 3.43 0 1 -28 -1.57 4.18 0 -1 -28 -1.61 3.77 0 -1 -29 -3.27 3.69 0 1 -29 -0.87 3.51 0 -1 -30 -4.12 4.04 0 1 -30 1.02 3.55 0 -1 -31 3.94 2.85 0 2 -1 7943.29 33.90 0 -2 1 8044.07 34.37 0 -2 -1 8050.22 30.24 0 -2 2 4379.64 27.20 0 2 2 4424.66 22.04 0 -2 -2 4409.05 22.30 0 2 -2 4290.69 26.96 0 2 -3 9999.00 44.12 0 -2 3 9746.08 43.98 0 -2 4 8070.33 42.72 0 2 -4 8029.59 42.61 0 -2 5 8458.02 47.09 0 2 -5 8597.73 46.90 0 2 -6 8179.64 48.72 0 -2 6 8310.94 49.14 0 -2 7 96.23 5.72 0 2 -7 111.31 6.29 0 -2 8 559.50 14.63 0 2 -8 619.63 15.02 0 -2 9 2058.36 28.72 0 2 -9 2023.03 28.41 0 2 -10 1109.31 22.15 0 -2 10 1033.84 21.20 0 2 -11 1430.20 25.93 0 2 -12 710.05 19.25 0 2 -13 196.12 11.02 0 2 -14 904.50 23.05 0 -2 -15 47.69 5.30 0 2 -15 57.03 7.64 0 2 -16 113.22 9.28 0 -2 -16 106.36 7.65 0 -2 -17 567.01 18.37 0 2 -17 538.18 19.96 0 -2 -18 341.29 14.97 0 2 -18 401.59 17.82 0 2 -19 851.60 26.55 0 -2 -19 879.53 24.26 0 2 -20 163.71 12.41 0 -2 -20 132.74 10.35 0 2 -21 91.61 9.54 0 -2 -21 84.79 8.34 0 -2 -22 19.26 5.37 0 2 -22 16.91 5.84 0 -2 -23 612.76 22.86 0 2 -23 610.76 25.16 0 2 -24 42.55 8.36 0 -2 -24 29.13 5.94 0 2 -25 22.46 6.12 0 -2 -25 22.58 5.33 0 2 -26 155.64 13.67 0 -2 -26 153.87 12.78 0 -2 -27 26.32 5.92 0 2 -27 11.47 5.11 0 -2 -28 17.69 5.08 0 2 -28 22.51 6.58 0 -2 -29 106.31 11.41 0 2 -29 102.05 12.16 0 -2 -30 -0.27 2.75 0 -3 0 0.17 1.00 0 3 0 1.44 1.43 0 3 -1 4.30 1.66 0 -3 1 0.62 1.14 0 3 1 1.66 1.22 0 -3 -1 2.03 1.14 0 3 2 2.22 1.20 0 3 -2 0.50 1.42 0 -3 -2 1.63 1.02 0 -3 2 0.52 1.27 0 -3 3 -0.60 1.26 0 3 3 -0.33 1.08 0 -3 -3 0.52 0.93 0 3 -4 -0.31 1.62 0 -3 4 0.56 1.35 0 -3 -4 0.12 1.03 0 -3 5 1.00 1.54 0 -3 -5 -1.23 0.95 0 3 -5 3.23 2.37 0 3 -6 3.92 1.91 0 -3 6 4.92 1.72 0 3 -7 -1.67 2.00 0 -3 7 0.41 1.54 0 3 -8 -0.20 2.16 0 -3 8 0.53 1.71 0 3 -9 0.35 2.27 0 -3 9 0.07 1.11 0 3 -10 0.11 2.53 0 3 -11 -0.84 2.59 0 3 -12 -3.23 2.89 0 3 -13 -1.05 2.72 0 3 -14 -3.32 2.98 0 3 -15 3.16 2.87 0 3 -16 -2.64 3.50 0 -3 -17 0.76 2.52 0 3 -17 3.42 3.71 0 -3 -18 1.49 2.22 0 3 -18 -0.91 3.11 0 -3 -19 -0.13 2.68 0 3 -19 2.28 4.11 0 3 -20 3.26 3.51 0 -3 -20 -3.48 3.33 0 3 -21 -1.57 2.84 0 -3 -21 -6.66 3.46 0 -3 -22 -1.89 2.27 0 3 -22 -3.42 4.23 0 -3 -23 3.01 2.89 0 3 -23 0.90 3.07 0 3 -24 -0.27 3.56 0 -3 -24 -5.16 3.74 0 -3 -25 -2.57 2.95 0 3 -25 -1.98 3.63 0 3 -26 -1.56 3.78 0 -3 -26 2.66 2.53 0 -3 -27 3.37 2.81 0 3 -27 -7.16 3.94 0 -3 -28 1.04 2.35 0 3 -28 -0.15 3.74 0 3 -29 -2.30 3.63 0 -4 0 4159.53 32.43 0 4 0 4267.28 32.82 0 4 1 1557.34 19.29 0 -4 1 1547.31 20.70 0 4 -1 1564.11 20.43 0 -4 -1 1542.18 19.23 0 -4 2 1823.66 22.82 0 -4 -2 1830.38 20.35 0 4 -2 1759.68 22.65 0 4 2 1779.17 20.22 0 -4 3 151.60 6.90 0 4 3 137.52 5.63 0 4 -3 129.32 6.62 0 -4 -3 139.06 5.63 0 -4 -4 210.47 6.97 0 4 -4 220.54 8.90 0 -4 4 207.68 8.55 0 -4 5 282.54 10.17 0 -4 -5 273.63 8.06 0 4 -5 270.33 10.29 0 -4 6 815.95 18.08 0 -4 -6 808.86 14.09 0 4 -6 815.16 18.25 0 -4 7 371.27 12.68 0 -4 -7 380.72 10.06 0 4 -7 372.02 12.93 0 4 -8 310.94 12.35 0 4 -9 20.25 3.66 0 4 -10 -0.33 2.70 0 4 -11 107.03 7.90 0 4 -12 -1.28 2.48 0 4 -13 9.06 3.88 0 -4 -14 185.76 4.40 0 4 -14 208.89 12.35 0 4 -15 107.93 9.22 0 -4 -15 98.72 3.62 0 4 -16 240.39 14.19 0 -4 -16 206.80 5.77 0 4 -17 728.85 25.05 0 4 -18 1790.79 40.04 0 -4 -19 509.36 18.15 0 4 -19 576.70 23.60 0 4 -20 25.19 6.64 0 -4 -20 22.76 5.05 0 -4 -21 57.49 6.57 0 4 -21 67.98 8.76 0 -4 -22 -2.13 2.64 0 4 -22 5.15 4.32 0 -4 -23 118.39 9.95 0 4 -23 130.36 12.66 0 4 -24 369.27 21.19 0 -4 -24 374.74 17.94 0 4 -25 171.75 15.28 0 -4 -25 166.89 12.49 0 4 -26 24.38 6.53 0 -4 -26 14.70 4.61 0 4 -27 12.84 5.49 0 4 -28 60.67 9.94 0 5 0 -1.20 1.60 0 -5 0 0.61 1.33 0 -5 -1 -0.38 1.17 0 -5 1 1.95 1.27 0 5 1 -0.08 1.50 0 5 -1 -0.24 1.66 0 5 -2 -1.65 1.87 0 -5 2 -0.10 1.44 0 -5 -2 0.83 1.18 0 5 2 1.64 1.64 0 5 3 0.12 1.37 0 -5 3 0.80 1.31 0 5 -3 -0.09 1.85 0 -5 -3 1.97 1.24 0 -5 -4 2.40 1.14 0 5 -4 -2.25 2.28 0 5 4 -0.60 1.37 0 5 -5 -1.30 2.04 0 -5 -5 0.80 1.12 0 -5 5 0.81 1.76 0 -5 -6 1.63 1.21 0 5 6 0.88 0.62 0 -5 -7 2.07 1.14 0 5 -7 11.97 4.68 0 5 -8 -0.77 2.29 0 -5 -8 1.31 1.33 0 5 -9 0.97 2.72 0 -5 -9 4.02 1.91 0 -5 -10 -1.71 1.63 0 5 -10 1.24 2.56 0 5 -11 2.97 2.54 0 5 -12 -0.27 2.83 0 5 -13 4.75 3.11 0 5 -14 2.15 3.28 0 5 -15 -0.39 3.24 0 5 -16 2.68 3.79 0 5 -17 -2.12 3.62 0 5 -18 2.86 3.82 0 5 -19 2.57 3.86 0 -5 -20 2.23 2.49 0 5 -20 5.89 3.97 0 -5 -21 0.04 2.09 0 5 -21 3.40 3.88 0 5 -22 -1.83 3.40 0 -5 -22 -0.05 2.77 0 -5 -23 -3.55 3.11 0 5 -23 -3.49 3.85 0 5 -24 -3.01 4.21 0 -5 -24 1.49 2.30 0 5 -25 -0.74 3.90 0 5 -26 0.16 3.95 0 5 -27 4.43 3.70 0 6 0 35.33 4.10 0 -6 0 35.78 3.92 0 -6 -1 4180.28 39.16 0 6 1 4072.22 39.03 0 -6 1 4138.24 40.81 0 6 -1 4137.04 41.12 0 -6 -2 1534.96 23.23 0 6 -2 1462.15 25.17 0 -6 2 1469.08 24.86 0 6 2 1484.31 23.27 0 6 3 270.10 9.84 0 6 -3 265.29 11.15 0 -6 -3 260.30 9.51 0 -6 3 288.95 11.39 0 -6 -4 703.36 15.44 0 6 -4 692.24 18.24 0 6 4 704.46 15.62 0 6 -5 26.25 4.12 0 -6 -5 30.52 3.38 0 6 5 31.59 3.51 0 -6 -6 3.17 1.44 0 6 -6 0.59 2.49 0 -6 -7 369.85 11.42 0 6 7 332.01 6.49 0 6 -7 364.90 14.66 0 6 -8 89.31 7.42 0 -6 -8 72.11 5.22 0 6 -9 41.39 5.45 0 -6 -9 41.84 4.11 0 -6 -10 60.04 4.93 0 6 -10 60.67 6.96 0 6 -11 26.03 8.36 0 -6 -11 4.59 1.94 0 6 -12 3860.47 53.84 0 -6 -12 3853.69 41.02 0 -6 -13 -0.66 1.47 0 6 -13 4.45 4.86 0 6 -14 385.65 18.14 0 6 -15 609.69 23.43 0 6 -16 82.34 9.10 0 6 -17 99.23 10.57 0 6 -18 657.57 25.67 0 6 -19 377.15 20.38 0 6 -20 98.02 11.50 0 -6 -21 501.62 18.88 0 6 -21 519.33 24.72 0 6 -22 378.88 22.04 0 -6 -22 348.72 16.40 0 6 -23 18.23 6.22 0 6 -24 72.20 10.37 0 6 -25 193.99 16.99 0 6 -26 281.85 20.68 0 -7 0 3.33 1.83 0 7 0 1.80 1.99 0 7 1 1.67 2.30 0 -7 -1 0.95 1.56 0 7 -1 5.74 2.47 0 -7 -2 -0.76 1.32 0 7 -2 2.32 2.29 0 7 2 -0.58 1.58 0 7 -3 1.76 2.44 0 -7 -3 1.76 1.70 0 7 3 1.61 1.71 0 7 4 -2.82 2.16 0 7 -4 -0.58 2.41 0 -7 -4 1.74 1.55 0 -7 -5 0.84 1.16 0 7 -5 1.69 2.49 0 7 5 -0.33 1.50 0 -7 -6 0.55 1.18 0 7 -6 1.78 2.38 0 -7 -7 1.00 1.41 0 7 -7 2.24 2.55 0 7 -8 2.07 2.54 0 7 8 -0.16 0.57 0 -7 -8 -1.39 1.60 0 -7 -9 -1.03 1.77 0 7 -9 0.62 2.89 0 -7 -10 -1.68 2.12 0 7 -10 1.06 3.03 0 7 -11 3.35 3.85 0 -7 -11 0.64 1.76 0 7 -12 5.16 3.86 0 7 -13 -1.91 3.65 0 7 -14 3.10 3.51 0 7 -15 3.05 3.61 0 7 -16 4.62 4.26 0 7 -17 3.92 4.13 0 7 -18 -1.43 3.50 0 7 -19 2.54 4.27 0 7 -20 -2.83 4.24 0 7 -21 -1.60 3.77 0 7 -22 9.41 5.13 0 7 -23 2.11 4.26 0 7 -24 6.15 5.22 0 7 -25 -1.92 3.89 0 8 0 521.51 16.77 0 8 1 20.92 4.09 0 8 -1 20.10 3.83 0 8 2 49.31 5.28 0 8 -2 50.30 5.61 0 8 -3 2.58 2.56 0 8 3 8.29 2.44 0 8 -4 232.12 12.27 0 8 4 207.62 10.10 0 8 -5 73.69 7.34 0 8 5 74.90 6.20 0 8 -6 269.19 13.93 0 -8 -7 1344.07 24.69 0 8 -7 1317.23 31.16 0 8 -8 579.13 21.15 0 8 8 572.93 10.01 0 8 -9 221.65 13.58 0 8 -10 194.27 13.35 0 8 -11 1694.06 38.22 0 8 -12 35.24 6.28 0 8 -13 193.60 13.94 0 8 -14 235.95 15.69 0 8 -15 990.65 32.20 0 8 -16 17.61 6.32 0 8 -17 835.67 30.83 0 8 -18 86.08 11.54 0 8 -19 266.73 18.61 0 8 -20 2.59 3.59 0 8 -21 257.26 18.98 0 8 -22 12.96 5.81 0 8 -23 177.42 16.33 0 9 0 1.56 2.21 0 9 -1 -0.69 2.46 0 9 1 0.56 2.51 0 9 2 -0.48 1.92 0 9 -2 2.35 2.33 0 9 -3 0.99 2.64 0 9 3 1.77 2.55 0 9 4 0.79 1.90 0 9 -4 -4.26 3.28 0 9 5 2.09 2.54 0 9 -5 -1.61 3.37 0 9 -6 -2.25 2.95 0 9 -7 6.28 3.76 0 9 -8 0.26 3.29 0 9 -9 -3.23 3.68 0 9 -10 -5.80 3.91 0 9 -11 -3.48 3.91 0 9 -12 0.43 3.58 0 9 -13 -2.49 3.46 0 9 -14 -3.29 3.96 0 9 -15 -1.62 4.00 0 9 -16 -9.69 5.30 0 9 -17 0.99 3.48 0 9 -18 -1.78 4.47 0 9 -19 -1.04 4.26 0 9 -20 6.30 5.02 0 9 -21 -0.20 3.59 0 9 -22 -4.65 5.17 0 10 0 30.08 5.31 0 10 1 20.46 3.87 0 10 -1 20.51 4.13 0 10 -2 15.13 3.28 0 10 2 25.14 4.52 0 10 -3 -3.26 4.01 0 10 3 -1.13 2.44 0 10 4 320.65 14.36 0 10 -4 311.83 15.98 0 10 5 292.72 13.70 0 10 -5 296.13 15.68 0 10 -6 300.13 16.29 0 10 -7 102.07 9.74 0 10 -8 850.83 27.93 0 10 -9 76.82 9.05 0 10 -10 10.89 5.14 0 10 -11 426.51 21.22 0 10 -12 99.63 11.18 0 10 -13 58.73 8.53 0 10 -14 381.51 21.11 0 10 -15 11.43 5.24 0 10 -16 5.07 4.46 0 10 -17 14.32 6.16 0 10 -18 186.11 16.15 0 10 -19 20.23 6.38 0 10 -20 8.14 5.29 0 11 0 -0.97 2.60 0 11 1 1.83 2.58 0 11 -1 -1.37 3.04 0 11 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155.74 7.84 4 8 -8 159.34 12.61 -4 8 -8 153.29 10.73 4 8 -9 18.86 5.15 4 8 9 29.50 3.31 -4 8 -9 24.53 4.54 4 8 -10 20.00 5.66 -4 8 -10 8.23 2.87 4 8 -11 28.48 6.57 -4 8 -11 32.54 5.71 4 8 -12 19.94 4.81 -4 8 -12 8.18 3.59 4 8 -13 18.23 5.11 -4 8 -13 22.14 5.73 4 8 -14 22.45 6.51 -4 8 -14 13.95 4.30 4 8 -15 31.99 7.09 -4 8 -15 38.01 6.88 4 8 -16 18.18 5.84 -4 8 -16 14.51 5.20 4 8 -17 114.67 12.68 -4 8 -17 130.97 12.90 4 8 -18 23.91 7.72 -4 8 -18 25.35 6.32 4 8 -19 38.51 8.22 -4 8 -19 19.79 5.88 4 8 -20 -1.27 4.25 -4 8 -20 3.51 3.47 -4 8 -21 176.37 15.99 4 8 -21 149.11 14.86 4 8 -22 8.27 5.77 -4 8 -22 3.23 3.81 -4 9 0 790.29 18.66 4 9 0 755.15 26.79 -4 9 -1 362.59 13.52 4 9 1 368.49 18.95 4 9 -1 356.79 18.78 -4 9 1 372.16 12.10 -4 9 -2 305.90 12.94 4 9 2 305.58 17.17 4 9 -2 309.01 17.43 -4 9 2 317.44 10.25 -4 9 -3 597.06 18.66 4 9 3 623.75 24.30 4 9 -3 601.58 24.24 -4 9 -4 586.57 19.23 4 9 -4 551.57 23.39 -4 9 -5 -2.07 2.57 4 9 -5 -1.41 3.86 4 9 6 208.93 10.32 -4 9 -6 211.91 12.50 4 9 -6 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19.11 5.83 8 -5 -18 98.45 11.16 -8 5 -18 95.49 12.01 8 5 -18 121.14 13.12 -8 5 -19 3.29 3.62 8 5 -19 7.37 4.29 8 5 -20 28.80 6.90 8 5 -21 12.28 5.02 8 5 -22 64.13 9.69 8 6 0 6.12 3.94 8 6 1 6.99 4.42 8 6 -1 12.35 5.45 8 6 2 654.59 25.65 8 6 -2 658.57 26.50 -8 6 -2 674.83 20.29 8 6 3 204.27 14.37 8 6 -3 198.31 15.16 -8 6 -3 204.77 11.85 8 6 4 10.45 3.93 8 6 -4 14.75 5.20 8 6 -4 15.97 5.47 -8 6 -4 9.48 3.60 8 6 5 3.48 2.83 8 6 -5 3.79 4.08 8 6 -5 5.43 4.07 -8 6 -5 1.29 2.43 8 6 6 -2.70 3.27 8 6 -6 7.00 5.53 8 6 -6 4.45 3.86 -8 6 -6 1.87 2.48 8 6 7 3.78 2.56 8 6 -7 8.13 4.52 8 6 -7 0.82 3.64 -8 6 -7 3.94 2.29 8 6 8 2.56 2.47 8 6 -8 3.51 3.99 -8 6 -8 -0.14 3.20 8 6 -8 -4.75 4.93 8 6 9 4.41 2.81 8 6 -9 4.54 4.73 -8 6 -9 2.74 2.59 8 6 -9 0.79 4.06 8 6 -10 23.14 6.50 -8 6 -10 31.04 6.20 8 6 -10 21.15 5.59 -8 6 -11 22.98 5.63 8 6 -11 29.99 6.81 -8 6 -12 69.41 9.12 8 6 -12 79.53 10.20 -8 6 -13 -5.48 4.52 8 6 -13 -7.31 4.79 8 6 -14 62.22 9.45 -8 6 -14 68.00 9.29 -8 6 -15 6.10 3.20 8 6 -15 1.66 3.31 -8 6 -16 -0.08 3.94 8 6 -16 -0.94 3.68 -8 6 -17 27.33 6.47 8 6 -17 30.74 7.24 -8 6 -18 42.01 8.26 8 6 -18 43.74 8.73 8 6 -19 8.14 4.69 8 7 0 34.99 7.75 8 7 1 268.45 17.06 8 7 -1 279.21 17.74 8 7 2 16.42 5.67 8 7 -2 21.54 6.58 8 7 3 502.70 22.43 8 7 -3 514.25 24.19 8 7 4 57.79 8.10 -8 7 -4 55.11 6.62 8 7 -4 56.95 8.79 8 7 -4 57.44 8.96 8 7 5 -2.69 3.29 -8 7 -5 1.80 2.64 8 7 -5 1.06 3.63 8 7 -5 3.55 3.84 8 7 6 3.81 2.89 -8 7 -6 2.47 2.89 8 7 -6 3.97 4.70 8 7 -6 -1.25 4.38 8 7 7 125.68 10.99 8 7 -7 142.64 13.70 8 7 -7 124.48 13.30 -8 7 -7 127.81 10.50 8 7 8 100.78 9.71 8 7 -8 103.60 11.99 8 7 -8 98.17 11.57 -8 7 -8 102.00 9.73 8 7 9 25.56 5.01 -8 7 -9 24.73 5.50 8 7 -9 11.59 4.99 8 7 -10 110.53 12.37 -8 7 -10 129.31 11.74 8 7 -11 296.41 20.05 -8 7 -11 269.73 17.11 -8 7 -12 7.76 4.35 8 7 -12 4.09 4.45 -8 7 -13 34.29 7.18 8 7 -13 43.10 7.97 -8 7 -14 18.85 6.27 8 7 -14 10.04 4.73 -8 7 -15 24.35 6.07 8 7 -15 29.90 7.43 -8 7 -16 1.67 3.28 8 7 -16 -0.86 3.49 -8 7 -17 83.97 11.18 8 7 -17 74.61 10.86 8 8 0 245.25 16.52 8 8 1 75.93 9.71 8 8 -1 67.19 9.24 8 8 2 5.42 4.56 8 8 -2 0.71 3.16 8 8 3 21.86 5.72 8 8 -3 11.35 4.59 8 8 4 10.28 4.52 8 8 -4 4.27 4.56 8 8 -4 6.66 4.31 8 8 5 77.66 9.06 8 8 -5 76.14 9.97 8 8 -5 82.89 11.27 8 8 6 49.28 7.29 8 8 -6 58.75 9.39 8 8 -6 41.26 8.17 8 8 7 110.13 10.51 8 8 -7 119.42 13.00 8 8 -7 120.42 13.10 8 8 -8 7.11 4.71 -8 8 -8 3.33 3.37 8 8 -9 3.99 5.12 -8 8 -9 0.81 2.68 8 8 -10 5.62 4.87 -8 8 -10 5.86 3.99 -8 8 -11 140.07 12.49 8 8 -11 164.22 15.69 8 8 -12 15.91 6.25 -8 8 -12 10.99 4.97 -8 8 -13 -3.15 3.37 8 8 -13 0.01 4.63 -8 8 -14 13.25 5.32 8 8 -14 3.08 5.14 -8 8 -15 184.91 15.77 -8 8 -16 8.41 4.69 8 9 0 139.67 12.70 8 9 1 97.03 10.51 8 9 -1 86.18 10.86 8 9 2 44.17 7.58 8 9 -2 46.11 7.90 8 9 3 79.42 9.71 8 9 -3 66.80 9.49 8 9 -3 59.70 9.99 8 9 4 4.63 3.40 8 9 -4 1.52 3.39 8 9 -4 3.18 4.90 8 9 5 38.81 6.84 8 9 -5 38.87 7.62 8 9 -5 29.40 7.54 8 9 -6 47.85 9.07 8 9 -6 33.46 8.03 8 9 -7 405.93 24.53 8 9 -8 121.99 13.86 8 9 -9 2.25 4.82 8 9 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56.70 8.17 9 8 -5 63.92 9.86 9 8 6 19.12 4.90 9 8 -6 17.74 6.12 9 8 -6 24.17 7.12 9 8 -7 15.34 6.41 9 8 -7 21.19 6.51 9 8 -8 12.56 5.88 9 8 -8 15.11 6.20 9 8 -9 16.23 6.55 9 8 -9 24.37 7.06 -9 8 -13 3.06 3.62 -9 8 -14 17.63 5.66 -9 8 -15 16.41 5.63 9 9 0 2.86 4.03 9 9 1 95.29 11.29 9 9 -1 78.44 10.57 9 9 2 21.93 5.98 9 9 -2 22.38 6.28 9 9 3 25.87 6.32 9 9 -3 25.09 6.92 9 9 -4 8.38 5.40 9 9 -5 10.80 5.56 9 9 -6 249.06 19.56 9 9 -7 27.76 7.70 9 10 0 6.98 4.61 9 10 1 -7.79 4.71 9 10 -1 0.97 3.44 9 10 -2 -1.39 4.25 9 10 -3 20.33 6.83 9 10 -4 40.25 8.10 9 10 -5 6.35 4.18 9 11 -2 110.16 12.84 10 0 0 237.39 17.84 10 0 1 6.87 5.92 10 0 -1 17.61 7.08 10 0 -2 112.29 12.39 10 0 -3 5.96 4.22 10 0 -4 68.24 9.72 10 0 -5 2.42 4.01 10 0 -6 7.01 4.02 10 0 -7 0.84 3.38 10 0 -8 127.44 13.71 10 0 -9 -3.16 4.95 10 0 -10 9.06 5.68 10 0 -11 -1.26 3.60 10 0 -12 76.72 11.14 10 0 -13 -5.43 4.76 10 0 -14 42.67 8.22 10 0 -15 -1.89 4.02 10 1 0 10.92 4.97 10 -1 -1 15.45 5.54 10 1 1 18.19 5.86 10 1 -1 15.74 5.24 10 1 2 3.95 5.03 10 -1 -2 1.10 3.40 10 1 -2 -6.89 4.57 10 1 3 30.97 7.49 10 -1 -3 28.40 7.36 10 1 -3 28.18 6.70 10 -1 -4 152.75 14.51 10 1 -4 171.30 15.60 10 -1 -5 36.14 7.73 10 1 -5 41.40 8.31 10 -1 -6 44.65 8.34 10 1 -6 47.68 8.72 10 -1 -7 116.84 12.95 10 1 -7 118.04 13.46 10 -1 -8 156.88 15.14 10 1 -8 186.37 16.37 10 -1 -9 32.90 7.84 10 1 -9 39.13 9.08 10 -1 -10 79.65 11.44 10 1 -10 101.64 13.09 10 -1 -11 178.49 16.16 10 1 -11 192.89 16.95 10 -1 -12 16.76 7.39 10 1 -12 13.46 5.73 10 -1 -13 31.69 7.49 10 1 -13 33.90 7.95 10 -1 -14 40.02 8.28 10 1 -14 57.00 9.88 10 -1 -15 47.44 9.35 10 2 0 -1.33 3.15 10 2 1 -0.24 3.84 10 2 -1 -1.42 4.21 10 2 2 4.68 3.17 10 2 -2 7.49 3.90 10 -2 -3 -4.74 4.71 10 2 3 0.09 3.34 10 2 -3 -2.79 4.11 10 2 4 67.69 9.52 10 -2 -4 66.21 10.26 10 2 -4 63.22 10.25 10 -2 -5 3.09 4.04 10 2 -5 1.28 4.40 10 -2 -6 23.46 6.64 10 2 -6 14.11 5.15 10 -2 -7 0.74 4.36 10 2 -7 12.44 5.41 10 -2 -8 47.48 8.56 10 2 -8 63.64 10.30 10 -2 -9 8.40 4.91 10 2 -9 10.55 4.53 10 -2 -10 107.12 12.57 10 2 -10 99.01 12.60 10 -2 -11 54.95 9.53 10 2 -11 49.18 9.16 10 -2 -12 4.19 4.16 10 2 -12 15.22 5.91 10 -2 -13 7.98 4.82 10 2 -13 -1.73 5.17 10 -2 -14 41.40 8.94 10 -2 -15 0.43 3.70 10 3 0 2.29 4.00 10 3 1 8.28 4.23 10 3 -1 1.78 3.61 10 3 2 3.86 3.98 10 3 -2 11.35 5.85 10 3 3 217.73 16.92 10 3 -3 232.57 17.93 10 3 4 13.34 6.36 10 3 -4 11.90 6.07 10 3 5 96.06 11.43 10 3 -5 86.35 11.20 10 -3 -6 17.95 6.38 10 3 -6 37.62 8.56 10 -3 -7 415.51 24.71 10 3 -7 440.03 25.05 10 -3 -8 44.46 9.48 10 3 -8 35.30 9.05 10 -3 -9 20.23 6.75 10 3 -9 29.76 7.72 10 -3 -10 0.20 4.29 10 3 -10 2.58 5.32 10 -3 -11 60.70 9.73 10 3 -11 77.24 11.32 10 -3 -12 2.08 3.76 10 3 -12 16.13 6.88 10 -3 -13 60.36 9.83 10 -3 -14 10.15 5.61 10 -3 -15 96.31 12.19 10 4 0 29.69 6.97 10 4 1 75.43 10.26 10 4 -1 92.80 11.47 10 4 2 0.31 3.69 10 4 -2 4.99 3.70 10 4 3 2.30 3.04 10 4 -3 0.77 3.85 10 4 4 8.19 3.99 10 4 -4 8.43 4.97 10 4 5 -1.10 3.73 10 4 -5 1.81 4.13 10 4 6 -3.10 4.63 10 4 -6 20.80 6.96 10 4 -7 137.38 14.22 10 4 -8 8.37 4.41 10 -4 -9 8.97 5.47 10 4 -9 3.40 4.79 10 -4 -10 1.06 3.44 10 4 -10 3.77 4.64 10 -4 -11 1.34 3.41 10 4 -11 8.88 5.75 10 -4 -12 15.64 5.83 10 -4 -13 78.12 11.08 10 4 -13 54.16 8.44 10 -4 -14 9.86 5.27 10 4 -14 -0.64 3.59 10 -4 -15 3.90 4.26 10 4 -15 5.72 3.69 10 5 0 115.07 12.85 10 5 1 125.49 13.16 10 5 -1 152.36 14.74 10 5 2 23.93 6.59 10 5 -2 27.18 7.05 10 5 3 29.56 6.98 10 5 -3 30.56 7.50 10 5 4 152.18 14.15 10 5 -4 140.87 14.09 10 5 5 10.79 4.87 10 5 -5 16.21 6.03 10 5 6 3.18 3.70 10 5 -6 10.17 5.47 10 5 7 4.60 4.27 10 5 -7 7.07 4.91 10 5 -8 56.66 9.87 10 5 -9 51.62 9.27 -10 5 -12 -1.54 3.76 10 5 -12 4.30 3.35 -10 5 -13 1.19 4.03 10 5 -13 -1.30 3.15 10 5 -14 60.61 9.80 -10 5 -14 72.61 10.09 10 -5 -15 6.48 4.73 10 5 -15 7.79 4.05 10 5 -16 2.52 3.98 10 6 0 89.92 11.36 10 6 1 6.97 5.18 10 6 -1 17.34 6.14 10 6 2 7.06 4.71 10 6 -2 8.35 4.51 10 6 3 7.55 3.57 10 6 -3 2.18 4.19 10 6 4 62.82 9.45 10 6 -4 63.93 9.86 10 6 5 19.40 5.66 10 6 -5 12.89 5.54 10 6 6 12.22 4.39 10 6 -6 6.65 4.95 10 6 7 2.06 3.26 10 6 -7 -0.73 3.76 10 6 -8 28.50 7.37 -10 6 -10 173.57 14.39 10 6 -11 2.47 4.45 -10 6 -11 1.89 3.11 -10 6 -12 -5.34 4.02 10 6 -12 -0.98 3.18 -10 6 -13 -2.35 3.12 -10 6 -14 0.27 3.24 10 7 0 32.66 8.61 10 7 1 219.52 17.54 10 7 -1 239.06 18.73 10 7 2 46.55 8.63 10 7 -2 34.43 7.44 10 7 -3 107.57 12.78 10 7 3 94.23 11.26 10 7 4 16.28 5.55 10 7 -4 21.11 6.76 10 7 5 9.36 4.37 10 7 -5 3.53 3.74 10 7 6 19.33 5.37 10 7 -6 15.44 5.82 10 7 7 89.18 11.01 10 8 0 90.32 11.95 10 8 1 -2.98 4.53 10 8 -1 16.58 5.32 10 8 2 12.47 5.36 10 8 -2 7.14 4.91 10 8 3 -1.45 3.37 10 8 -3 -2.37 3.98 10 8 4 4.70 4.01 10 8 -4 11.19 6.23 10 8 5 7.54 4.37 10 9 0 172.16 15.90 10 9 1 50.40 9.32 10 9 -1 36.51 7.49 10 9 2 15.22 5.62 11 0 0 -2.03 4.05 11 0 -1 8.87 5.27 11 0 -2 171.26 16.29 11 0 -3 -1.94 4.20 11 0 -4 66.88 10.68 11 0 -5 6.87 5.35 11 0 -6 39.56 8.33 11 0 -7 -4.01 4.51 11 1 0 -5.46 4.75 11 1 1 4.89 3.69 11 1 -1 1.82 3.87 11 -1 -2 19.92 6.17 11 1 -2 22.85 6.79 11 -1 -3 8.58 4.67 11 1 -3 7.86 4.80 11 -1 -4 16.20 5.90 11 1 -4 0.13 3.60 11 -1 -5 17.09 6.54 11 1 -5 1.79 4.66 11 -1 -6 73.05 11.30 11 1 -6 53.07 9.80 11 -1 -7 10.42 5.36 11 1 -7 10.92 5.02 11 -1 -8 3.54 4.53 11 2 0 5.60 5.66 11 2 1 57.69 9.59 11 2 -1 66.22 11.02 11 2 -2 108.26 13.30 11 2 2 93.37 12.17 11 2 3 -5.27 4.72 11 2 -3 1.33 4.19 11 2 -4 28.56 7.23 11 -2 -5 30.69 7.77 11 2 -5 34.04 7.88 11 -2 -6 0.45 4.95 11 2 -6 5.53 4.28 11 -2 -7 4.99 4.38 11 3 0 -1.13 3.72 11 3 1 3.94 4.24 11 3 -1 2.60 3.71 11 3 2 8.28 5.24 11 3 -2 3.61 4.54 11 3 3 2.28 3.48 11 3 -3 -1.86 3.98 11 3 4 -2.32 4.67 11 3 -4 2.77 4.42 11 3 -5 77.40 11.50 11 4 0 3.72 4.77 11 4 -1 108.86 13.20 11 4 1 101.48 12.73 11 4 2 11.40 5.00 11 4 -2 29.02 7.22 11 4 3 0.33 4.71 11 4 -3 7.27 5.51 11 4 4 -5.01 4.74 11 4 -4 5.32 4.13 11 4 5 -3.81 4.85 11 5 0 -2.05 3.83 11 5 1 63.47 10.31 11 5 -1 69.94 10.94 11 5 2 167.43 16.01 11 5 -2 198.69 17.73 11 5 3 2.94 4.07 11 5 4 25.35 7.05 11 5 5 8.98 4.92 11 5 6 58.38 9.23 11 6 0 -0.98 4.14 11 6 1 73.77 11.17 11 6 2 150.04 15.32 11 6 3 9.95 5.11 11 6 4 18.91 5.61 11 6 5 3.79 4.65 11 6 6 9.86 4.24 11 7 3 8.64 4.87 11 7 4 55.69 9.55 11 7 5 48.77 8.84 0 0 0 0.00 0.00 TITL smz_f2_185 in Pbca REM Pbca (#61 in standard setting) CELL 0.71073 9.088512 11.548165 22.789784 90.0000 90.0000 90.0000 ZERR 6.00 0.000553 0.000682 0.001159 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 24.00 12.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 78525