data_NaCl_13H2O _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Cl2 H22 Na2 O26' _chemical_formula_weight 555.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' -0.0010 0.0008 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0012 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.0211 0.0252 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_H-M_alt 'I 2/m' _space_group_name_Hall '-I 2y' _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, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.9150(8) _cell_length_b 11.8900(10) _cell_length_c 11.2752(5) _cell_angle_alpha 90 _cell_angle_beta 118.307(7) _cell_angle_gamma 90 _cell_volume 1288.30(17) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_pressure 1600000 _cell_measurement_reflns_used 1324 _cell_measurement_theta_min 1.6300 _cell_measurement_theta_max 15.6460 _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.431 _exptl_crystal_F_000 572 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.02 _exptl_absorpt_coefficient_mu 0.050 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 290 _diffrn_ambient_pressure 1600000 _diffrn_radiation_wavelength 0.2897 _diffrn_radiation_type synchrotron _diffrn_source 'DESY, Petra III synchrotron, beamline P02.2' _diffrn_measurement_device_type 'esperanto-CrysAlisPro-abstract goniometer imported esperanto images' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 2595 _diffrn_reflns_av_unetI/netI 0.0362 _diffrn_reflns_av_R_equivalents 0.0307 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.672 _diffrn_reflns_theta_max 17.591 _diffrn_reflns_theta_full 10.010 _diffrn_measured_fraction_theta_max 0.238 _diffrn_measured_fraction_theta_full 0.436 _diffrn_reflns_Laue_measured_fraction_max 0.238 _diffrn_reflns_Laue_measured_fraction_full 0.436 _diffrn_reflns_point_group_measured_fraction_max 0.238 _diffrn_reflns_point_group_measured_fraction_full 0.436 _reflns_number_total 1506 _reflns_number_gt 1356 _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 ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_molecular_graphics ? _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^)+(0.0905P)^2^+0.0537P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_extinction_coef 5.5(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1506 _refine_ls_number_parameters 97 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0518 _refine_ls_R_factor_gt 0.0490 _refine_ls_wR_factor_ref 0.1349 _refine_ls_wR_factor_gt 0.1289 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.001 _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 Cl Cl 0.90175(4) 1.000000 0.59353(3) 0.03059(17) Uani 1 2 d S T P . . Na1 Na 0.000000 0.500000 0.500000 0.0288(2) Uani 1 4 d S T P . . Na2 Na 0.500000 0.500000 0.500000 0.0299(2) Uani 1 4 d S T P . . O1 O -0.11171(13) 0.500000 0.26197(10) 0.0318(3) Uani 1 2 d S T P . . O2 O 0.14585(10) 0.35090(10) 0.49587(8) 0.0357(3) Uani 1 1 d D . . . . H2A H 0.166(3) 0.2974(14) 0.5507(17) 0.043 Uiso 1 1 d D U . . . O3 O 0.65239(10) 0.63927(10) 0.64653(8) 0.0348(3) Uani 1 1 d D . . . . H3B H 0.7311(17) 0.606(2) 0.6893(17) 0.042 Uiso 1 1 d D U . . . O4 O 0.36268(13) 0.500000 0.60576(9) 0.0337(3) Uani 1 2 d S T P . . O5 O 0.00668(10) 0.25315(11) 0.75962(8) 0.0387(3) Uani 1 1 d . . . . . O6 O 0.64689(11) 0.84217(10) 0.51960(8) 0.0377(3) Uani 1 1 d D . . . . H6A H 0.7304(14) 0.863(3) 0.538(2) 0.045 Uiso 1 1 d D U . . . O7 O 0.17207(10) 0.16298(11) 0.65407(8) 0.0353(3) Uani 1 1 d D . . . . H7A H 0.118(2) 0.1174(18) 0.5933(16) 0.042 Uiso 1 1 d D U . . . H7B H 0.2578(11) 0.147(2) 0.7044(15) 0.042 Uiso 1 1 d D U . . . O8 O 0.10541(16) 0.500000 0.19318(14) 0.0408(4) Uani 1 2 d DS T P . . H8 H 0.0173(13) 0.500000 0.143(4) 0.096(17) Uiso 1 2 d DS . P . . 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 Cl 0.0273(3) 0.0343(4) 0.0274(2) 0.000 0.01076(16) 0.000 Na1 0.0294(6) 0.0276(9) 0.0281(3) 0.000 0.0126(3) 0.000 Na2 0.0277(6) 0.0295(9) 0.0338(4) 0.000 0.0158(4) 0.000 O1 0.0307(7) 0.0297(11) 0.0311(4) 0.000 0.0115(4) 0.000 O2 0.0338(6) 0.0319(9) 0.0402(4) -0.0010(3) 0.0167(3) 0.0009(3) O3 0.0339(6) 0.0355(9) 0.0347(3) -0.0024(3) 0.0160(3) -0.0021(3) O4 0.0311(8) 0.0395(13) 0.0303(4) 0.000 0.0143(5) 0.000 O5 0.0428(8) 0.0368(11) 0.0377(4) -0.0013(3) 0.0202(4) -0.0050(3) O6 0.0354(7) 0.0386(10) 0.0406(4) -0.0034(3) 0.0193(4) -0.0046(3) O7 0.0335(6) 0.0319(9) 0.0359(3) -0.0061(3) 0.0127(3) -0.0045(3) O8 0.0332(9) 0.0393(14) 0.0511(6) 0.000 0.0210(6) 0.000 _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 Na1 O1 2.3635(10) 5_566 ? Na1 O1 2.3635(10) . ? Na1 O2 2.3978(11) . ? Na1 O2 2.3978(11) 6_565 ? Na1 O2 2.3978(11) 2_556 ? Na1 O2 2.3978(11) 5_566 ? Na2 O4 2.3159(12) 5_666 ? Na2 O4 2.3159(12) . ? Na2 O3 2.3732(10) . ? Na2 O3 2.3732(10) 5_666 ? Na2 O3 2.3732(10) 2_656 ? Na2 O3 2.3732(10) 6_565 ? 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 Na1 O1 180.0 5_566 . ? O1 Na1 O2 91.85(3) 5_566 . ? O1 Na1 O2 88.15(3) . . ? O1 Na1 O2 91.85(3) 5_566 6_565 ? O1 Na1 O2 88.15(3) . 6_565 ? O2 Na1 O2 95.35(6) . 6_565 ? O1 Na1 O2 88.15(3) 5_566 2_556 ? O1 Na1 O2 91.85(3) . 2_556 ? O2 Na1 O2 84.65(6) . 2_556 ? O2 Na1 O2 180.0 6_565 2_556 ? O1 Na1 O2 88.15(3) 5_566 5_566 ? O1 Na1 O2 91.85(3) . 5_566 ? O2 Na1 O2 180.00(4) . 5_566 ? O2 Na1 O2 84.65(6) 6_565 5_566 ? O2 Na1 O2 95.35(6) 2_556 5_566 ? O4 Na2 O4 180.0 5_666 . ? O4 Na2 O3 86.98(3) 5_666 . ? O4 Na2 O3 93.02(3) . . ? O4 Na2 O3 93.02(3) 5_666 5_666 ? O4 Na2 O3 86.98(3) . 5_666 ? O3 Na2 O3 180.0 . 5_666 ? O4 Na2 O3 93.02(3) 5_666 2_656 ? O4 Na2 O3 86.98(3) . 2_656 ? O3 Na2 O3 91.51(5) . 2_656 ? O3 Na2 O3 88.49(5) 5_666 2_656 ? O4 Na2 O3 86.98(3) 5_666 6_565 ? O4 Na2 O3 93.02(3) . 6_565 ? O3 Na2 O3 88.49(5) . 6_565 ? O3 Na2 O3 91.51(5) 5_666 6_565 ? O3 Na2 O3 180.0 2_656 6_565 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2 H2A O7 0.840(10) 1.960(11) 2.7877(17) 168(2) . O3 H3B O8 0.856(10) 2.072(12) 2.9096(17) 166(3) 5_666 O6 H6A Cl 0.869(10) 2.330(18) 3.1235(11) 152(3) . O7 H7A Cl 0.852(9) 2.449(16) 3.1725(10) 143.3(19) 5_666 O7 H7B O1 0.854(9) 2.15(2) 2.8429(15) 138(2) 3_545 O8 H8 O1 0.854(10) 2.36(5) 2.822(2) 114(4) . _refine_diff_density_max 0.333 _refine_diff_density_min -0.286 _refine_diff_density_rms 0.063 _shelx_res_file ; TITL DAC_NaCl_L2_015_pos3_s in I2/m DAC_NaCl_L2_015_pos3_s.res created by SHELXL-2016/6 at 23:36:05 on 13-May-2022 REM I2/m (#12 in standard setting) CELL 0.28970 10.915006 11.889952 11.275186 90.0000 118.3068 90.0000 ZERR 2 0.000823 0.000973 0.000481 0.0000 0.0073 0.0000 LATT 2 SYMM -X, Y, -Z SFAC H O NA CL DISP $H -0.00003 0.00000 0.60566!source kissel DISP $O -0.00095 0.00082 6.64187!source kissel DISP $Na 0.00119 0.00361 13.59342!source kissel DISP $Cl 0.02105 0.02524 55.10403!source kissel UNIT 44 52 4 4 OMIT -4 2 6 OMIT -3 1 4 OMIT 4 6 0 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! OMIT 1 3 2 OMIT 12 14 2 OMIT -1 1 4 OMIT 2 2 2 omit -3 0 5 omit 3 2 3 omit 3 5 0 omit -1 2 3 omit -1 1 2 omit 3 3 0 omit 1 4 3 L.S. 20 acta HTAB EQIV $1 x-1/2, y+1/2, z-1/2 REM HTAB O1 O7_$1 HTAB O2 O7 EQIV $3 -x+1, -y+1, -z+1 HTAB O3 O8_$3 HTAB O6 Cl HTAB O7 Cl_$3 EQIV $5 x+1/2, y-1/2, z+1/2 HTAB O7 O1_$5 HTAB O8 O1 BOND LIST 6 FMAP 2 PLAN 30 WGHT 0.090500 0.053700 EXTI 5.496335 FVAR 11.91076 CL 4 0.901753 1.000000 0.593534 10.50000 0.02729 0.03432 = 0.02745 0.00000 0.01076 0.00000 NA1 3 0.000000 0.500000 0.500000 10.25000 0.02941 0.02764 = 0.02815 0.00000 0.01258 0.00000 NA2 3 0.500000 0.500000 0.500000 10.25000 0.02766 0.02954 = 0.03383 0.00000 0.01575 0.00000 rem Na1O6 octahedra O1 2 -0.111712 0.500000 0.261967 10.50000 0.03074 0.02975 = 0.03108 0.00000 0.01151 0.00000 O2 2 0.145847 0.350901 0.495874 11.00000 0.03384 0.03189 = 0.04019 -0.00099 0.01667 0.00087 H2A 1 0.165783 0.297430 0.550720 11.00000 -1.20000 DFIX 0.85 0.01 O2 H2A O3 2 0.652389 0.639268 0.646526 11.00000 0.03387 0.03552 = 0.03469 -0.00240 0.01595 -0.00213 H3B 1 0.731136 0.606248 0.689286 11.00000 -1.20000 DFIX 0.85 0.01 O3 H3B O4 2 0.362682 0.500000 0.605755 10.50000 0.03112 0.03948 = 0.03032 0.00000 0.01432 0.00000 rem H2O molecules O5 2 0.006677 0.253153 0.759619 11.00000 0.04280 0.03683 = 0.03771 -0.00134 0.02017 -0.00500 O6 2 0.646886 0.842170 0.519599 11.00000 0.03538 0.03863 = 0.04064 -0.00343 0.01932 -0.00461 H6A 1 0.730378 0.863233 0.538446 11.00000 -1.20000 DFIX 0.85 0.01 O6 H6A O7 2 0.172072 0.162983 0.654068 11.00000 0.03353 0.03191 = 0.03588 -0.00607 0.01272 -0.00449 H7A 1 0.118347 0.117428 0.593272 11.00000 -1.20000 H7B 1 0.257767 0.146993 0.704367 11.00000 -1.20000 DFIX 0.85 0.01 O7 H7A DFIX 0.85 0.01 O7 H7B DANG 1.5 0.02 H7A H7B O8 2 0.105412 0.500000 0.193181 10.50000 0.03323 0.03930 = 0.05108 0.00000 0.02104 0.00000 H8 1 0.017251 0.500000 0.142856 10.50000 0.09560 DFIX 0.85 0.01 O8 H8 HKLF 4 REM DAC_NaCl_L2_015_pos3_s in I2/m REM R1 = 0.0490 for 1356 Fo > 4sig(Fo) and 0.0518 for all 1506 data REM 97 parameters refined using 7 restraints END WGHT 0.0904 0.0536 REM Instructions for potential hydrogen bonds HTAB O2 O7 HTAB O3 O8_$3 HTAB O6 Cl EQIV $8 x-1, y-1, z HTAB O7 Cl_$8 HTAB O7 Cl_$3 HTAB O7 O1_$5 HTAB O8 O1 EQIV $9 -x+1/2, -y+3/2, -z+1/2 HTAB O8 O6_$9 EQIV $10 -x+1/2, y-1/2, -z+1/2 HTAB O8 O6_$10 REM Highest difference peak 0.333, deepest hole -0.286, 1-sigma level 0.063 Q1 1 0.0125 0.5000 0.2035 10.50000 0.05 0.33 Q2 1 -0.2191 0.5000 0.2099 10.50000 0.05 0.26 Q3 1 0.2837 0.1555 0.7715 11.00000 0.05 0.26 Q4 1 0.0000 0.5000 0.0000 10.25000 0.05 0.24 Q5 1 0.2046 0.1009 0.7421 11.00000 0.05 0.24 Q6 1 0.1312 0.1683 0.6929 11.00000 0.05 0.23 Q7 1 0.7536 1.0000 0.5044 10.50000 0.05 0.21 Q8 1 0.3560 0.5000 0.4903 10.50000 0.05 0.21 Q9 1 1.0005 1.0000 0.7181 10.50000 0.05 0.20 Q10 1 0.1771 0.2942 0.4997 11.00000 0.05 0.20 Q11 1 0.4255 0.5000 0.6968 10.50000 0.05 0.20 Q12 1 -0.0805 0.2525 0.7714 11.00000 0.05 0.19 Q13 1 -0.1709 0.4419 0.2412 11.00000 0.05 0.18 Q14 1 0.6758 0.7010 0.6205 11.00000 0.05 0.18 Q15 1 0.6631 0.9058 0.5845 11.00000 0.05 0.18 Q16 1 0.4745 0.5000 0.6891 10.50000 0.05 0.18 Q17 1 0.1154 0.5000 0.6203 10.50000 0.05 0.18 Q18 1 0.7795 0.8345 0.6089 11.00000 0.05 0.17 Q19 1 0.3013 0.5000 0.6909 10.50000 0.05 0.17 Q20 1 0.9216 0.9207 0.7058 11.00000 0.05 0.17 Q21 1 0.6060 0.5000 0.5984 10.50000 0.05 0.16 Q22 1 0.7781 0.6349 0.7476 11.00000 0.05 0.16 Q23 1 0.0266 0.5000 0.3204 10.50000 0.05 0.16 Q24 1 0.3620 0.5665 0.7213 11.00000 0.05 0.16 Q25 1 0.6759 0.7178 0.7302 11.00000 0.05 0.15 Q26 1 0.7365 0.6611 0.7713 11.00000 0.05 0.15 Q27 1 0.0734 0.2597 0.8424 11.00000 0.05 0.15 Q28 1 0.0553 0.1652 0.4809 11.00000 0.05 0.15 Q29 1 0.0541 0.2430 0.7025 11.00000 0.05 0.14 Q30 1 0.0808 0.0000 0.6010 10.50000 0.05 0.14 ; _shelx_res_checksum 4292 _shelx_hkl_file ; 0 0 2 80669.1 2182.15 1 0 0 -2 75761.1 2178.62 1 0 0 4 266195. 5652.33 1 0 0 -4 198856. 5593.33 1 0 0 6 153638. 4388.30 1 0 0 -6 153891. 4381.03 1 0 0 -8 385825. 8801.58 1 0 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5569.23 334.558 1 8 6 -10 94523.2 2729.15 1 8 6 -8 32485.7 967.070 1 -8 -6 2 234233. 6425.08 1 -8 -6 0 59873.3 1770.68 1 8 6 0 55623.5 1787.23 1 -8 -6 -2-24.7702 39.3965 1 8 6 2 12.8869 30.6224 1 -8 -6 -4-44.0826 52.0087 1 8 6 4 22.9381 44.7273 1 -8 -6 -6 9037.61 572.066 1 8 6 6 8613.40 576.455 1 -8 -6 -8 3214.13 345.625 1 -8 -6 -10 8892.70 686.751 1 8 7 -15 612.789 129.846 1 8 7 -13 7488.19 418.652 1 8 7 -11 4878.45 287.303 1 8 7 -9 43228.7 1307.80 1 8 7 -3 24918.4 763.109 1 -8 -7 1 8021.70 370.706 1 8 7 -1 9069.00 378.935 1 8 7 1 50616.2 1574.81 1 -8 -7 -1 46791.5 1551.06 1 -8 -7 -3 34617.0 1282.92 1 8 7 3 37799.9 1310.53 1 -8 -7 -5 28008.9 1149.15 1 8 7 5 29111.6 1169.50 1 8 7 7-15.3976 66.3767 1 -8 -7 -7-37.5048 69.6122 1 -8 -7 -9-26.0874 73.7939 1 8 7 9 117.440 125.021 1 8 8 -12 25587.5 942.055 1 8 8 -10 491.388 72.1209 1 8 8 -8 25661.6 798.415 1 8 8 -2 17763.9 610.244 1 -8 -8 0 124899. 3780.58 1 8 8 0 134443. 3735.00 1 -8 -8 -2 9135.54 454.474 1 8 8 2 10123.2 493.261 1 8 8 4-68.9158 58.1825 1 -8 -8 -4-18.6677 40.0012 1 8 8 6 2560.91 284.566 1 -8 -8 -6 2641.47 282.801 1 8 8 8 13124.6 769.710 1 -8 -8 -8 13798.9 793.048 1 -8 -8 -10 1756.93 346.947 1 8 8 10 2114.43 315.981 1 8 9 -3 3548.05 185.775 1 8 9 -1 40.6679 27.4015 1 -8 -9 -1 5354.25 383.757 1 8 9 1 5423.41 321.836 1 -8 -9 -3 38504.6 1390.42 1 8 9 3 37708.2 1359.02 1 -8 -9 -5 6554.41 433.295 1 8 9 5 7234.21 462.469 1 -8 -9 -7 12978.8 756.585 1 8 9 7 13534.0 766.572 1 8 9 9 346.135 127.691 1 -8 -9 -9 485.175 147.150 1 8 10 -4 5545.10 247.913 1 8 10 -2 298.027 52.5682 1 8 10 0 8079.92 402.624 1 -8 -10 -2 333.975 99.2448 1 8 10 2 388.576 82.9439 1 -8 -10 -4 21228.5 978.004 1 8 10 4 22160.7 923.053 1 8 10 6 640.064 140.549 1 -8 -10 -6 730.387 161.016 1 -8 -10 -8 6545.71 545.359 1 8 10 8 6477.21 515.027 1 8 11 -3 9050.43 384.836 1 8 11 -1 8875.21 412.771 1 8 11 1 26361.0 977.398 1 -8 -11 -3 21201.7 1097.18 1 8 11 3 24686.2 984.311 1 8 11 5 117.106 70.6156 1 -8 -11 -5 96.4988 55.2244 1 -8 -11 -7 2048.85 296.559 1 8 11 7 1963.69 267.923 1 -8 -11 -9 513.733 161.783 1 8 11 9 403.725 140.547 1 8 12 0 25450.6 935.840 1 8 12 2 2611.99 239.781 1 8 12 4 237.497 88.2978 1 -8 -12 -4 339.918 150.712 1 -8 -12 -6 120.294 94.4812 1 8 12 6 46.2839 39.7149 1 8 12 8 2908.51 343.720 1 -8 -12 -8 2985.45 419.268 1 8 13 1 16128.1 709.156 1 8 13 3 8890.03 497.914 1 8 13 5 4773.37 384.610 1 8 13 7 82.2673 90.2603 1 -8 -13 -7 66.4792 85.7246 1 8 14 2 22.7971 25.5286 1 8 14 4 504.457 119.755 1 8 14 6 3008.23 316.282 1 8 14 8 2018.71 273.421 1 -8 -14 -8 1789.98 361.628 1 8 15 5 3742.26 365.676 1 8 15 7 2144.52 296.163 1 8 16 6 99.0262 89.5854 1 -9 0 19 1607.49 249.714 1 9 0 -19 1416.86 281.811 1 9 0 -17 17621.3 971.075 1 -9 0 17 16209.4 826.185 1 -9 0 15 17942.0 827.400 1 9 0 -15 16563.9 945.578 1 -9 0 13 6358.38 409.049 1 -9 0 11 5521.16 339.768 1 9 1 -20 754.893 180.022 1 -9 -1 20 604.825 161.774 1 -9 1 20 576.478 148.985 1 9 -1 -20 868.378 381.592 1 9 -1 -18 1176.09 251.453 1 9 1 -18 1354.78 217.995 1 -9 -1 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9 3 -12 30566.8 1187.23 1 -9 -3 12 32512.3 1094.47 1 -9 -3 10 12025.4 473.787 1 -9 -3 8 2117.21 132.984 1 9 4 -21 604.121 158.384 1 9 4 -19 78.5275 76.4026 1 -9 -4 19 47.2668 87.8819 1 -9 4 19 126.208 93.9626 1 9 4 -17 1218.43 189.499 1 -9 4 17 1290.41 238.352 1 -9 -4 17 1560.05 202.955 1 -9 -4 15 466.882 108.742 1 9 4 -15 499.010 105.820 1 9 4 -13 32000.2 1187.12 1 -9 -4 13 35797.7 1213.17 1 9 4 -11 34688.7 1231.03 1 -9 -4 11 37492.7 1179.78 1 -9 -4 9 14179.3 499.219 1 9 5 -20 116.756 97.6332 1 9 5 -16 3584.84 323.962 1 9 5 -14 326.650 90.1920 1 -9 -5 14 706.102 201.111 1 9 5 -12 5771.72 322.636 1 -9 -5 12 6083.80 349.109 1 9 5 -10 1133.57 122.230 1 -9 -5 10 1397.45 118.092 1 -9 -5 2 67622.8 1969.68 1 -9 -5 0 599.169 94.9834 1 -9 -5 -2 12988.3 605.820 1 -9 -5 -4 20951.8 910.464 1 9 6 -21 381.803 123.407 1 9 6 -19 3641.13 365.384 1 9 6 -17 4033.26 348.722 1 9 6 -15 17099.2 766.693 1 9 6 -13 6585.70 380.463 1 9 6 -11 1807.26 153.583 1 9 6 -9 10237.5 402.085 1 -9 -6 3 49189.3 1422.37 1 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1183.74 1 9 9 -2 17850.1 650.491 1 9 9 0 1871.84 172.976 1 -9 -9 0 1770.69 201.512 1 9 9 2 575.538 114.750 1 -9 -9 -2 533.641 108.949 1 -9 -9 -4 33002.3 1296.45 1 9 9 4 33161.9 1277.66 1 9 9 6 680.131 148.956 1 -9 -9 -6 826.147 174.651 1 9 9 8 18.3183 73.7823 1 -9 -9 -8 31.8738 44.9722 1 9 10 -5 14100.4 453.087 1 9 10 -3 27490.9 876.214 1 9 10 -1 30768.9 1031.60 1 -9 -10 -1 493.415 114.045 1 9 10 1 606.496 106.071 1 -9 -10 -3 17055.4 808.448 1 9 10 3 16541.8 766.706 1 9 10 5 546.685 117.596 1 -9 -10 -5 433.566 113.692 1 9 10 7 240.826 122.891 1 -9 -10 -7 146.948 82.5136 1 9 10 9 818.353 183.907 1 -9 -10 -9 492.089 140.864 1 9 11 -4 5210.43 239.867 1 9 11 -2 3747.95 228.950 1 9 11 0 2619.49 217.679 1 9 11 2 934.134 141.810 1 -9 -11 -2 595.821 147.599 1 -9 -11 -4 8766.92 615.155 1 9 11 4 10760.3 590.404 1 -9 -11 -6 2215.42 295.384 1 9 11 6 1782.57 241.998 1 9 11 8 782.578 181.939 1 -9 -11 -8 706.825 173.276 1 9 12 -3 22479.0 771.763 1 9 12 -1 9818.73 462.724 1 9 12 1 1262.47 152.221 1 -9 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-10 -1 17 8127.41 505.579 1 10 1 -17 8142.94 626.761 1 10 1 -15 6088.61 528.603 1 -10 1 15 6338.87 450.528 1 -10 -1 15 6155.24 401.682 1 -10 -1 13 149.862 59.9294 1 -10 -1 11 41544.1 1359.45 1 -10 -2 20 270.718 122.660 1 10 -2 -20 289.788 150.379 1 10 2 -20-1.97441 79.6499 1 -10 2 20 188.259 92.5535 1 -10 -2 18-0.69291 36.0839 1 10 2 -18 162.366 131.560 1 -10 2 18 40.5953 46.0802 1 -10 -2 16 1735.50 211.358 1 -10 2 16 1900.07 236.863 1 10 2 -16 1680.72 254.417 1 10 2 -14 11596.6 719.017 1 -10 -2 14 13643.7 634.416 1 -10 -2 12 5838.92 340.563 1 -10 -2 10 94193.6 2739.27 1 -10 -3 21 166.845 112.977 1 10 3 -21 124.229 79.7142 1 10 3 -19 1131.75 199.583 1 -10 -3 19 1011.35 183.957 1 -10 3 19 1109.61 206.325 1 -10 3 17 18039.9 922.070 1 10 3 -17 16668.1 854.617 1 -10 -3 17 17519.7 832.430 1 10 3 -15 17630.9 858.373 1 -10 -3 15 18329.0 793.865 1 10 3 -13 23400.4 1059.52 1 -10 -3 13 24954.0 903.554 1 -10 -3 11 11630.9 492.761 1 -10 -3 9 4026.98 215.978 1 10 4 -20 2048.42 270.657 1 -10 -4 20 1931.84 279.769 1 -10 -4 18 1674.89 82.5824 1 10 4 -18 1838.66 242.700 1 10 4 -16 89.1508 45.8083 1 -10 -4 16 214.087 70.4997 1 10 4 -14 6444.16 420.967 1 -10 -4 14 6607.65 400.038 1 10 4 -12 39791.8 1512.56 1 -10 -4 12 46177.1 1414.61 1 -10 -4 10 11481.5 435.871 1 -10 -4 8 114352. 3163.34 1 10 5 -21 267.150 100.433 1 10 5 -19 86.1460 82.6382 1 10 5 -17 4395.76 342.681 1 10 5 -15 12782.0 622.101 1 -10 -5 15 13463.3 627.220 1 10 5 -13 5038.00 323.350 1 -10 -5 13 5240.54 330.791 1 10 5 -11 31827.7 1168.48 1 -10 -5 11 35904.8 1110.65 1 -10 -5 9 5686.10 231.418 1 -10 -5 3 13689.0 492.516 1 -10 -5 1 293.386 66.7164 1 -10 -5 -1 2552.89 218.536 1 10 6 -20-70.1364 104.670 1 10 6 -18 1213.73 200.376 1 10 6 -16 1371.10 182.985 1 10 6 -14 93.4453 49.4762 1 10 6 -12 5457.51 301.025 1 -10 -6 4 8633.01 302.456 1 -10 -6 2 4806.95 242.102 1 -10 -6 0 718.391 105.895 1 -10 -6 -2 5957.36 388.974 1 -10 -6 -4 5325.94 412.375 1 10 7 -19 439.079 108.354 1 10 7 -17 4539.32 364.810 1 10 7 -15 1294.57 165.485 1 10 7 -13 164.611 39.7817 1 10 7 -11 30898.3 1000.74 1 -10 -7 3 17032.1 576.156 1 -10 -7 1 11453.2 490.116 1 -10 -7 -1 20387.0 832.410 1 -10 -7 -3 28158.3 1112.16 1 -10 -7 -5 15769.0 810.304 1 -10 -7 -7 124.690 39.5312 1 10 8 -18 318.911 88.6394 1 10 8 -16 354.244 103.135 1 10 8 -14 1706.16 171.124 1 10 8 -12 16284.3 614.116 1 10 8 -10 12599.4 437.981 1 -10 -8 2 250.753 50.0082 1 -10 -8 0 50701.0 1623.25 1 -10 -8 -2 45.6840 48.9903 1 -10 -8 -4 2566.93 264.729 1 -10 -8 -6 6487.55 489.882 1 -10 -8 -8 72.0337 56.4456 1 10 9 -15 6308.49 395.303 1 10 9 -13 3816.48 254.089 1 10 9 -11 1646.36 135.609 1 10 9 -3 3536.28 201.491 1 10 9 -1 22353.1 842.376 1 -10 -9 1 22643.5 883.381 1 10 9 1 635.340 123.644 1 -10 -9 -1 676.240 113.672 1 -10 -9 -3 15002.8 732.340 1 10 9 3 14647.3 733.110 1 -10 -9 -5 2229.59 268.337 1 10 9 5 2205.63 272.843 1 -10 -9 -7 2831.06 335.145 1 10 9 7 3030.17 331.312 1 10 10 -12 4070.39 248.729 1 10 10 -10 26745.8 826.378 1 10 10 -4 263.990 45.7016 1 10 10 0 82865.7 2393.64 1 -10 -10 0 69091.5 2462.40 1 -10 -10 -2 9075.28 532.877 1 10 10 2 9369.89 519.383 1 10 10 4 2436.74 272.820 1 -10 -10 -4 2631.60 286.431 1 10 10 6 956.505 189.317 1 -10 -10 -6 1017.45 188.759 1 -10 -10 -8 608.516 188.051 1 10 10 8 469.495 141.860 1 10 11 -5 38016.6 1111.32 1 10 11 -3 1083.86 105.817 1 10 11 -1 726.514 104.790 1 -10 -11 -1 75.8198 94.3537 1 10 11 1 28.8200 29.9608 1 -10 -11 -3 3587.20 355.763 1 10 11 3 3744.73 316.824 1 -10 -11 -5 7889.85 570.499 1 10 11 5 7990.77 538.454 1 10 11 7 3758.39 394.386 1 -10 -11 -7 4019.74 418.054 1 10 12 -6 3142.24 148.501 1 10 12 -4 348.840 59.2914 1 10 12 -2 4856.26 288.380 1 10 12 0 16350.5 691.114 1 10 12 2 91.7422 56.8667 1 -10 -12 -2-52.8077 65.6182 1 -10 -12 -4 315.443 121.882 1 10 12 4 141.820 33.9078 1 10 12 6 3811.83 378.027 1 -10 -12 -6 2926.08 370.707 1 10 12 8 572.404 162.924 1 -10 -12 -8 243.654 123.915 1 10 13 -3 2975.97 213.624 1 10 13 -1 983.762 126.165 1 10 13 1 3364.70 280.743 1 10 13 3 3904.74 333.744 1 -10 -13 -5 4288.54 491.563 1 10 13 5 4515.31 403.122 1 10 13 7 115.086 67.3129 1 -10 -13 -7 139.703 101.603 1 10 14 -2 655.628 106.370 1 10 14 0 962.518 132.955 1 10 14 2 130.327 64.6475 1 10 14 4 91.7886 44.7272 1 10 14 6 1243.92 211.550 1 -10 -14 -6 1163.52 268.328 1 10 15 -1 8808.94 464.517 1 10 15 1-543.229 233.636 1 10 15 3 3906.29 343.214 1 10 15 5 88.8756 56.4968 1 10 15 7-6.13228 41.3972 1 10 16 2 407.742 96.0381 1 10 16 4 1737.25 249.346 1 10 16 6-89.3608 76.0371 1 -11 0 21 130.023 39.3888 1 11 0 -21 153.237 159.930 1 11 0 -19 2008.57 354.764 1 -11 0 19 1945.63 260.201 1 -11 0 17 3229.79 322.448 1 -11 0 15 6372.38 429.563 1 -11 0 13 51.0176 43.2140 1 11 -1 -20 933.637 232.262 1 -11 -1 20 1060.19 207.914 1 11 1 -20 1193.35 286.453 1 -11 1 20 1169.99 223.485 1 11 1 -18 250.189 158.428 1 -11 -1 18 105.285 61.5639 1 -11 1 18 90.4701 91.2679 1 -11 -1 16 3861.15 320.950 1 -11 1 16 4008.09 362.662 1 -11 -1 14 2078.43 209.735 1 -11 -1 12 23527.2 916.648 1 -11 -2 21 1222.52 237.666 1 11 2 -21 1156.14 277.295 1 11 2 -19 669.149 201.630 1 -11 -2 19 761.426 162.703 1 -11 2 19 717.791 170.191 1 -11 -2 17 33.7380 48.4133 1 -11 2 17 9.02651 64.3722 1 11 2 -17-49.4047 77.5421 1 -11 -2 15 14847.9 682.744 1 -11 -2 13 1052.93 135.618 1 -11 -2 11 1423.15 142.756 1 -11 -3 22 583.640 198.899 1 -11 -3 20 787.064 166.767 1 11 3 -20 444.180 155.500 1 -11 3 20 618.390 166.915 1 -11 -3 18 3518.96 322.829 1 11 3 -18 3590.87 380.990 1 -11 -3 16 1320.61 188.285 1 11 3 -16 1225.72 222.044 1 -11 -3 14 3244.30 248.226 1 -11 -3 12 14127.2 580.882 1 -11 -3 10 119.098 47.5891 1 11 4 -21 176.849 106.987 1 -11 -4 21 159.333 94.5926 1 -11 -4 19 3561.11 341.648 1 11 4 -19 3077.64 354.962 1 -11 -4 17 426.136 113.587 1 11 4 -17 365.573 120.966 1 -11 -4 15 11190.0 548.858 1 11 4 -15 10774.7 631.268 1 -11 -4 13 2697.95 206.998 1 -11 -4 11 11643.2 462.519 1 -11 -4 9 47211.4 1382.11 1 11 5 -22 57.0562 96.6132 1 11 5 -20 965.939 176.652 1 11 5 -18 397.716 119.701 1 -11 -5 18 434.975 120.217 1 11 5 -16 2361.40 242.427 1 -11 -5 16 2710.35 242.370 1 -11 -5 14 437.904 90.4915 1 11 5 -14 544.897 113.749 1 -11 -5 12 2571.19 183.253 1 -11 -5 10 5831.46 250.868 1 11 6 -21 794.433 177.707 1 11 6 -19 678.943 134.245 1 11 6 -17 249.276 94.5715 1 11 6 -15 11211.1 562.568 1 11 6 -13 965.886 141.162 1 -11 -6 3 22324.0 742.493 1 -11 -6 1 9222.90 435.717 1 -11 -6 -1 33203.2 1203.62 1 -11 -6 -3 931.042 154.886 1 11 7 -20 634.527 160.122 1 11 7 -18 278.973 87.1337 1 11 7 -16 2052.47 199.447 1 11 7 -14 1237.83 151.961 1 11 7 -12 23569.0 853.237 1 -11 -7 4 13502.0 455.272 1 -11 -7 2 731.484 94.7093 1 -11 -7 0 25273.0 947.272 1 -11 -7 -2 40104.2 1430.18 1 -11 -7 -4 25.5792 36.9483 1 -11 -7 -6 829.341 169.484 1 11 8 -17 1117.82 156.300 1 11 8 -15 2109.93 197.400 1 11 8 -13 2455.55 180.623 1 -11 -8 3 13084.5 508.540 1 -11 -8 1 18642.2 718.309 1 -11 -8 -1 1548.07 172.807 1 -11 -8 -3 975.613 165.022 1 -11 -8 -5 5524.62 448.699 1 -11 -8 -7 439.153 142.731 1 11 9 -16 1199.99 156.050 1 11 9 -14 2785.48 212.385 1 11 9 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45.0358 1 -15 -4 17 530.782 99.1539 1 -15 -4 15 8861.82 439.812 1 -15 -4 13 811.876 98.4120 1 -15 -5 18 868.535 132.753 1 -15 -5 16 1104.29 140.545 1 -15 -5 14 358.497 62.4095 1 -15 -5 12 4803.77 223.960 1 -15 -7 6 22.1425 18.4568 1 -15 -8 5 9779.72 393.038 1 -15 -8 3 501.677 90.9853 1 -15 -8 1 2640.71 253.331 1 -15 -9 4 75.3290 27.2380 1 -15 -9 2 273.196 72.0605 1 -15 -9 0 11.0266 35.4139 1 -15 -10 3 257.520 67.0248 1 -15 -10 1 941.407 141.912 1 -15 -10 -1 1038.92 169.018 1 -15 -11 0 6.42734 33.4551 1 -15 -11 -2 45.2264 58.8631 1 -15 -11 -4 577.257 158.668 1 -16 -2 20 183.109 81.6805 1 -16 -3 19 2138.70 231.916 1 -16 -3 17 1061.49 161.309 1 -16 -4 16 4234.75 300.909 1 -16 -4 14 3775.74 239.312 1 -16 -5 15 182.989 51.5359 1 -16 -5 13 63.5959 28.7502 1 -16 -7 7 37.6129 12.7229 1 -16 -8 6 45.1862 19.3082 1 -16 -9 3 264.810 69.1415 1 0 0 0 0.00 0.00 0 TITL DAC_NaCl_L2_015_pos3_s in I2/m REM I2/m (#12 in standard setting) CELL 0.28970 10.915006 11.889952 11.275186 90.0000 118.3068 90.0000 ZERR 6.00 0.000823 0.000973 0.000481 0.0000 0.0073 0.0000 LATT 2 SYMM -x, y,-z SFAC C H N O UNIT 66.00 60.00 6.00 6.00 TREF HKLF 4 END ; _shelx_hkl_checksum 15396