data_2NaCl_17H2O _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 H8 Na2 O17' _chemical_formula_weight 396.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0096 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.0550 0.0527 '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' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 15.0132(4) _cell_length_b 6.08030(10) _cell_length_c 21.9946(18) _cell_angle_alpha 90 _cell_angle_beta 103.086(5) _cell_angle_gamma 90 _cell_volume 1955.63(18) _cell_formula_units_Z 4 _cell_measurement_temperature 243 _cell_measurement_pressure 450000 _cell_measurement_reflns_used 442 _cell_measurement_theta_min 1.7290 _cell_measurement_theta_max 17.5400 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.348 _exptl_crystal_F_000 800 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_absorpt_coefficient_mu 0.104 _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 243 _diffrn_ambient_pressure 450000 _diffrn_radiation_wavelength 0.41112 _diffrn_radiation_type synchrotron _diffrn_source 'ESRF, beamline ID15B' _diffrn_measurement_device_type 'esperanto-CrysAlisPro-abstract goniometer imported esperanto images' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 1803 _diffrn_reflns_av_unetI/netI 0.0418 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.733 _diffrn_reflns_theta_max 16.573 _diffrn_reflns_theta_full 14.281 _diffrn_measured_fraction_theta_max 0.372 _diffrn_measured_fraction_theta_full 0.454 _diffrn_reflns_Laue_measured_fraction_max 0.372 _diffrn_reflns_Laue_measured_fraction_full 0.454 _diffrn_reflns_point_group_measured_fraction_max 0.372 _diffrn_reflns_point_group_measured_fraction_full 0.454 _reflns_number_total 1024 _reflns_number_gt 911 _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 'SHELXT 2014/5 (Sheldrick, 2014)' _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^)+(0.1295P)^2^+1.1367P] 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 0.029(14) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1024 _refine_ls_number_parameters 109 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0598 _refine_ls_R_factor_gt 0.0562 _refine_ls_wR_factor_ref 0.1772 _refine_ls_wR_factor_gt 0.1670 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.013 _refine_ls_shift/su_mean 0.002 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 Na Na 0.62412(8) 0.46846(17) 0.66599(9) 0.0257(7) Uani 1 1 d . . . . . O1 O 0.57438(16) 0.8244(3) 0.62521(18) 0.0310(11) Uani 1 1 d D . . . . H1A H 0.5168(8) 0.836(7) 0.619(3) 0.037 Uiso 1 1 d D U . . . O2 O 0.77152(16) 0.6194(3) 0.66488(18) 0.0309(11) Uani 1 1 d D . . . . H2A H 0.808(4) 0.568(6) 0.644(3) 0.037 Uiso 1 1 d D U . . . O3 O 0.69053(15) 0.1307(3) 0.70537(18) 0.0310(11) Uani 1 1 d . . . . . O4 O 0.47368(16) 0.3390(3) 0.66192(18) 0.0325(12) Uani 1 1 d . . . . . O5 O 0.61317(18) 0.3047(3) 0.5619(2) 0.0349(11) Uani 1 1 d D . . . . H5A H 0.604(3) 0.398(7) 0.5326(17) 0.042 Uiso 1 1 d D U . . . O6 O 0.61752(15) 0.6079(3) 0.76799(18) 0.0276(10) Uani 1 1 d D . . . . H6A H 0.589(3) 0.730(4) 0.764(4) 0.033 Uiso 1 1 d D U . . . O7 O 0.500000 0.9830(4) 0.750000 0.0295(14) Uani 1 2 d S T P . . O8 O 0.76557(18) 0.0187(3) 0.5873(2) 0.0358(12) Uani 1 1 d . . . . . O9 O 0.88420(17) 0.3660(3) 0.60544(19) 0.0339(12) Uani 1 1 d . . . . . Cl Cl 0.89360(6) 0.74729(11) 0.51350(6) 0.0330(6) Uani 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 Na 0.0236(6) 0.0256(7) 0.028(2) 0.0002(4) 0.0065(9) -0.0002(4) O1 0.0283(11) 0.0308(11) 0.033(4) 0.0011(9) 0.0054(16) 0.0002(8) O2 0.0262(10) 0.0356(12) 0.032(4) 0.0010(10) 0.0094(15) -0.0018(9) O3 0.0266(10) 0.0301(11) 0.036(4) 0.0028(9) 0.0056(15) 0.0027(8) O4 0.0301(11) 0.0313(12) 0.039(4) -0.0015(9) 0.0146(17) -0.0014(8) O5 0.0363(12) 0.0318(12) 0.036(4) 0.0066(11) 0.0069(17) 0.0006(10) O6 0.0281(11) 0.0321(11) 0.022(4) -0.0012(9) 0.0053(16) 0.0012(8) O7 0.0366(16) 0.0289(15) 0.025(5) 0.000 0.012(2) 0.000 O8 0.0343(12) 0.0350(12) 0.038(4) -0.0037(10) 0.0078(17) -0.0021(9) O9 0.0341(12) 0.0322(12) 0.037(4) 0.0031(9) 0.0111(18) -0.0017(8) Cl 0.0375(6) 0.0344(6) 0.0266(17) 0.0011(3) 0.0064(7) -0.0043(3) _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 Na O3 2.360(3) . ? Na O4 2.374(2) . ? Na O1 2.397(3) . ? Na O2 2.401(2) . ? Na O6 2.421(4) . ? Na O5 2.467(4) . ? O1 H1A 0.846(10) . ? O2 H2A 0.853(10) . ? O5 H5A 0.846(10) . ? O6 H6A 0.847(10) . ? 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 O3 Na O4 92.56(9) . . ? O3 Na O1 173.27(8) . . ? O4 Na O1 94.13(9) . . ? O3 Na O2 91.29(8) . . ? O4 Na O2 175.91(13) . . ? O1 Na O2 82.00(8) . . ? O3 Na O6 93.85(12) . . ? O4 Na O6 85.00(11) . . ? O1 Na O6 87.47(11) . . ? O2 Na O6 96.13(12) . . ? O3 Na O5 85.60(11) . . ? O4 Na O5 88.18(12) . . ? O1 Na O5 93.87(13) . . ? O2 Na O5 90.73(11) . . ? O6 Na O5 173.13(9) . . ? Na O1 H1A 111(3) . . ? Na O2 H2A 125(3) . . ? Na O5 H5A 114(4) . . ? Na O6 H6A 109(5) . . ? 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 O1 H1A O9 0.846(10) 1.955(11) 2.800(3) 179(6) 3_455 O2 H2A O9 0.853(10) 1.992(16) 2.819(3) 163(4) . O5 H5A Cl 0.846(10) 2.39(2) 3.179(3) 156(5) 7_666 O6 H6A O7 0.847(10) 2.020(14) 2.856(3) 169(4) . _refine_diff_density_max 0.340 _refine_diff_density_min -0.286 _refine_diff_density_rms 0.080 _shelx_res_file ; TITL WA_l1_014_s4_a.res in C2/c wa_l1_014_s4_a.res created by SHELXL-2016/6 at 23:52:56 on 31-Aug-2022 REM Old TITL WA_l1_014_s4 in C2/c REM SHELXT solution in C2/c REM R1 0.102, Rweak 0.049, Alpha 0.024, Orientation as input REM Formula found by SHELXT: O17 Na2 Cl2 CELL 0.41112 15.0132 6.0803 21.9946 90.000 103.086 90.000 ZERR 4 0.0004 0.0001 0.0018 0.000 0.005 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC O NA CL H DISP $O 0.00180 0.00183 10.15628!source kissel DISP $Na 0.00964 0.00784 27.08044!source kissel DISP $Cl 0.05496 0.05272 139.36231!source kissel DISP $H -0.00003 0.00000 0.64128!source kissel UNIT 68 8 8 32 OMIT 0 2 2 omit 0 2 1 omit 2 2 3 omit 6 0 0 L.S. 1 BOND $H EQIV $1 x-1/2, y+1/2, z HTAB O1 O9_$1 HTAB O2 O9 EQIV $2 -x+3/2, -y+3/2, -z+1 HTAB O5 Cl_$2 HTAB O6 O7 LIST 6 FMAP 2 acta PLAN 30 HTAB shel 0.72 10 rem Na(H2O)6 octahedra WGHT 0.129500 1.136700 EXTI 0.028555 FVAR 0.56950 NA 2 0.624122 0.468460 0.665990 11.00000 0.02364 0.02557 = 0.02824 0.00022 0.00652 -0.00017 O1 1 0.574378 0.824414 0.625207 11.00000 0.02831 0.03077 = 0.03307 0.00111 0.00539 0.00017 H1A 4 0.516837 0.835772 0.618643 11.00000 -1.20000 DFIX 0.85 0.01 O1 H1a O2 1 0.771519 0.619373 0.664882 11.00000 0.02618 0.03562 = 0.03210 0.00096 0.00935 -0.00182 H2A 4 0.808376 0.568247 0.644053 11.00000 -1.20000 DFIX 0.85 0.01 O2 H2a O3 1 0.690534 0.130703 0.705368 11.00000 0.02661 0.03011 = 0.03572 0.00278 0.00562 0.00266 O4 1 0.473683 0.339039 0.661920 11.00000 0.03006 0.03129 = 0.03942 -0.00151 0.01455 -0.00144 O5 1 0.613173 0.304733 0.561929 11.00000 0.03631 0.03179 = 0.03605 0.00661 0.00692 0.00063 H5A 4 0.604039 0.398068 0.532617 11.00000 -1.20000 DFIX 0.85 0.01 O5 H5a O6 1 0.617522 0.607913 0.767985 11.00000 0.02813 0.03214 = 0.02224 -0.00122 0.00530 0.00120 H6A 4 0.589314 0.729512 0.763865 11.00000 -1.20000 DFIX 0.85 0.01 O6 H6a rem isolated water molecules O7 1 0.500000 0.983034 0.750000 10.50000 0.03661 0.02890 = 0.02537 0.00000 0.01193 0.00000 O8 1 0.765568 0.018697 0.587283 11.00000 0.03429 0.03504 = 0.03794 -0.00374 0.00779 -0.00213 O9 1 0.884204 0.365977 0.605444 11.00000 0.03410 0.03224 = 0.03675 0.00309 0.01113 -0.00168 CL 3 0.893604 0.747285 0.513505 11.00000 0.03752 0.03436 = 0.02658 0.00109 0.00641 -0.00427 HKLF 4 REM WA_l1_014_s4_a.res in C2/c REM R1 = 0.0562 for 911 Fo > 4sig(Fo) and 0.0598 for all 1024 data REM 109 parameters refined using 4 restraints END WGHT 0.1292 1.1060 REM Instructions for potential hydrogen bonds HTAB O1 O9_$1 HTAB O2 O9 HTAB O5 Cl_$2 HTAB O6 O7 REM Highest difference peak 0.340, deepest hole -0.286, 1-sigma level 0.080 Q1 1 0.8577 0.7538 0.4507 11.00000 0.05 0.34 Q2 1 0.8757 0.4431 0.5691 11.00000 0.05 0.31 Q3 1 0.4604 0.4080 0.7034 11.00000 0.05 0.27 Q4 1 0.7039 0.1188 0.7624 11.00000 0.05 0.27 Q5 1 0.4402 0.4254 0.6786 11.00000 0.05 0.26 Q6 1 0.4382 0.3193 0.6125 11.00000 0.05 0.26 Q7 1 0.7048 0.0865 0.5602 11.00000 0.05 0.25 Q8 1 0.5575 0.2457 0.5464 11.00000 0.05 0.23 Q9 1 0.6626 0.0314 0.6888 11.00000 0.05 0.23 Q10 1 0.6809 0.6850 0.6157 11.00000 0.05 0.22 Q11 1 0.9223 0.7500 0.5742 11.00000 0.05 0.22 Q12 1 0.5601 0.1702 0.6108 11.00000 0.05 0.22 Q13 1 0.6627 0.6230 0.7794 11.00000 0.05 0.21 Q14 1 0.6777 0.6425 0.7915 11.00000 0.05 0.21 Q15 1 0.7333 -0.0063 0.5330 11.00000 0.05 0.20 Q16 1 0.4721 0.9638 0.7499 11.00000 0.05 0.20 Q17 1 0.7323 0.6504 0.6014 11.00000 0.05 0.20 Q18 1 0.8006 0.8099 0.4333 11.00000 0.05 0.19 Q19 1 0.8705 0.5414 0.5205 11.00000 0.05 0.19 Q20 1 0.3819 0.2172 0.5991 11.00000 0.05 0.18 Q21 1 0.4605 0.6013 0.5701 11.00000 0.05 0.18 Q22 1 0.7829 0.3144 0.7386 11.00000 0.05 0.18 Q23 1 0.6174 0.5555 0.7219 11.00000 0.05 0.18 Q24 1 0.6827 0.7474 0.6699 11.00000 0.05 0.17 Q25 1 0.6280 0.6162 0.5784 11.00000 0.05 0.17 Q26 1 0.6727 0.5594 0.8285 11.00000 0.05 0.17 Q27 1 0.8253 0.0289 0.6459 11.00000 0.05 0.17 Q28 1 0.4015 0.3236 0.7144 11.00000 0.05 0.17 Q29 1 0.4043 1.0341 0.7056 11.00000 0.05 0.17 Q30 1 0.8665 0.8153 0.5565 11.00000 0.05 0.16 ; _shelx_res_checksum 61756 _shelx_hkl_file ; 0 -2 -1 48.96 3.25 0 2 1 49.74 3.59 0 2 2 3538.59 119.51 0 2 3 5006.50 167.54 0 2 4 1336.81 46.44 0 2 5 1450.24 50.69 0 -2 -5 1447.61 49.71 0 2 6 1216.78 43.31 0 2 7 135.28 6.86 0 -4 -1 264.96 12.94 0 -4 -2 2523.91 87.60 0 4 3 720.50 29.58 0 -4 -4 803.10 31.81 0 4 4 893.40 32.87 0 4 5 55.88 4.76 0 -4 -5 52.22 4.56 0 4 6 438.85 18.72 0 -4 -7 277.31 13.50 0 4 7 255.02 12.59 0 4 8 158.98 8.87 0 -4 -8 136.77 8.00 0 -4 -9 -0.07 0.49 0 4 9 0.91 0.79 0 4 10 28.91 3.48 0 -4 -10 27.27 2.93 0 4 11 0.37 0.98 0 4 12 866.51 34.71 0 4 13 235.49 13.94 0 -6 -2 324.62 16.55 0 -6 -3 164.65 10.48 0 -6 -4 926.85 36.89 0 -6 -5 14.62 2.71 0 -6 -6 162.44 10.38 0 6 7 238.49 13.87 0 -6 -7 251.20 14.03 0 6 8 175.21 11.15 0 -6 -8 175.07 11.38 0 6 9 8.59 2.19 0 -6 -9 9.40 2.13 0 -6 -10 122.59 8.82 0 6 10 139.29 9.74 0 6 11 252.13 14.22 0 6 12 0.12 0.62 0 -6 -12 1.35 0.90 0 6 13 0.68 0.92 0 -6 -13 4.47 1.51 0 6 14 54.46 6.01 0 6 15 8.04 2.05 0 6 16 1.27 1.27 0 6 17 18.53 3.70 0 -8 -4 121.27 10.24 0 -8 -5 63.71 7.12 0 -8 -6 31.51 4.84 0 -8 -7 12.03 2.92 0 -8 -8 55.89 6.71 0 -8 -9 36.67 5.36 0 -8 -10 85.57 8.46 0 8 10 96.26 9.58 0 -8 -11 30.55 4.32 0 8 11 25.50 4.90 0 -8 -12 40.61 4.61 0 8 12 49.32 6.71 0 -8 -13 40.65 4.41 0 8 13 50.55 6.58 0 -8 -14 -0.31 0.72 0 8 14 0.20 0.97 0 8 15 1.07 1.63 0 8 16 17.39 3.87 0 8 17 18.27 4.43 0 8 18 1.84 1.77 1 -1 -4 640.88 22.22 -1 1 4 626.59 22.68 1 -1 -3 1401.06 48.13 -1 1 3 1390.14 47.99 1 -1 -2 2.29 0.50 -1 1 2 1.58 0.42 1 -1 -1 655.24 23.38 -1 1 1 659.32 23.52 -1 1 0 266.98 10.22 1 -1 0 233.69 9.91 -1 3 11 1143.74 45.29 -1 3 10 1907.19 68.59 -1 3 9 2754.12 101.48 1 -3 -9 3030.50 99.79 -1 3 8 635.69 24.96 1 -3 -8 630.70 23.73 1 -3 -7 44.09 3.96 -1 3 7 57.35 4.22 1 -3 -6 547.38 22.35 -1 3 6 549.83 21.79 -1 3 5 4920.12 166.27 1 -3 -4 7253.85 243.25 -1 3 3 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1955.21 71.44 -13 1 10 1938.38 71.72 13 -1 -10 1926.93 69.19 -13 -1 9 19.72 2.89 -13 1 9 20.89 3.43 13 -1 -9 15.71 2.86 -13 1 8 163.43 10.70 13 -1 -8 148.47 10.59 -13 -1 8 162.02 9.74 -13 -1 7 -0.17 0.59 13 -1 -7 1.37 0.93 -13 1 7 0.02 0.60 13 -1 -6 312.06 17.00 -13 1 6 333.02 16.96 -13 -1 6 318.33 15.15 13 1 -6 333.90 14.21 -13 1 5 97.27 7.85 -13 -1 5 93.51 6.40 13 1 -5 86.29 5.37 13 -1 -5 94.67 7.69 -13 1 4 91.87 7.85 -13 -1 4 100.77 6.67 13 1 -4 100.60 5.70 13 -1 -4 94.23 7.76 13 -1 -3 14.41 2.75 13 1 -3 13.84 2.10 -13 1 3 14.33 2.71 -13 -1 3 14.77 2.25 13 1 -2 5.13 1.48 -13 1 2 6.07 1.92 -13 -1 2 6.71 1.45 13 -1 -2 3.43 1.44 13 1 -1 63.18 4.93 13 -1 -1 58.52 5.73 -13 1 1 52.16 6.01 -13 -1 1 55.44 5.05 13 -1 0 315.47 15.73 13 1 0 300.18 13.80 13 -1 1 403.59 18.93 13 1 1 407.35 17.28 13 1 3 295.56 13.47 13 1 4 105.89 6.55 -13 3 17 61.47 7.71 13 -3 -17 60.54 6.62 -13 3 16 13.65 3.29 13 -3 -16 15.47 2.77 13 -3 -15 1.00 1.10 -13 3 15 1.01 1.45 13 -3 -14 37.81 4.75 -13 3 14 36.61 5.63 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14 0 -2 1842.65 67.29 14 0 -1 -0.17 0.75 -14 0 1 -0.72 0.80 14 0 0 882.66 34.81 14 0 1 0.49 0.64 14 0 2 63.32 5.39 -14 2 16 79.77 8.77 -14 2 15 46.98 6.36 14 -2 -15 47.76 5.30 -14 2 14 35.73 5.12 14 -2 -14 34.48 4.31 14 -2 -13 8.46 1.95 -14 2 13 9.51 2.24 -14 2 12 99.47 8.80 14 -2 -12 81.26 6.87 -14 2 11 5.10 2.06 14 -2 -11 2.44 1.38 -14 2 10 261.57 15.84 -14 2 9 18.42 3.79 14 -2 -9 15.91 3.98 -14 -2 9 17.45 2.83 -14 -2 8 28.73 3.15 14 -2 -8 20.48 4.06 -14 2 8 21.81 3.87 -14 -2 7 36.32 3.86 14 -2 -7 39.50 5.72 -14 2 7 44.26 5.56 -14 2 6 306.11 17.95 -14 -2 6 313.96 14.19 14 -2 -6 301.71 17.90 14 -2 -5 53.90 6.57 -14 -2 5 61.09 4.57 -14 2 5 55.33 6.50 -14 2 4 717.31 32.19 -14 -2 4 737.02 27.23 -14 -2 3 61.74 4.43 -14 2 3 52.01 6.60 14 -2 -3 45.66 5.90 -14 2 2 11.60 3.39 -14 -2 2 11.16 2.16 14 -2 -2 10.11 2.42 14 -2 -1 0.61 0.70 14 2 -1 1.53 0.44 14 -2 0 291.35 16.66 14 2 0 317.76 13.02 14 2 1 30.65 3.24 14 2 2 670.54 25.72 14 2 5 1.19 0.41 14 -4 -10 49.26 8.31 14 -4 -9 0.10 0.97 -14 4 9 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33.56 15 1 -3 849.61 33.45 15 -1 -3 892.67 35.67 15 1 -2 169.35 10.18 15 -1 -2 156.91 10.61 -15 1 2 168.31 12.15 -15 -1 2 150.16 10.19 15 1 -1 0.27 0.88 15 -1 -1 0.52 0.82 15 1 0 9.61 1.74 15 -1 0 7.34 1.98 15 -1 1 128.79 9.11 15 1 1 138.91 8.21 15 1 2 62.07 5.01 15 1 3 130.06 8.40 15 1 4 3.62 1.19 -15 3 13 194.90 14.41 15 -3 -13 179.64 13.50 -15 3 12 26.37 4.79 15 -3 -12 25.08 5.38 -15 3 11 241.06 16.66 15 -3 -11 263.18 18.63 15 -3 -10 -0.49 2.40 -15 3 10 0.04 0.86 15 -3 -9 153.39 13.58 -15 3 9 165.92 13.20 15 -3 -8 53.57 7.68 -15 3 8 46.66 6.60 -15 -3 8 36.14 4.02 -15 3 7 131.95 11.86 -15 -3 7 139.83 8.03 15 -3 -7 149.71 12.71 15 -3 -6 4.29 2.25 -15 -3 6 8.70 1.62 -15 3 6 3.38 1.83 -15 3 5 236.50 16.87 -15 -3 5 276.29 12.05 15 -3 -5 276.52 17.53 -15 -3 4 37.76 3.25 -15 3 4 35.88 6.02 15 -3 -4 46.64 6.02 -15 3 3 1.97 1.92 -15 -3 3 0.81 0.72 15 -3 -3 3.89 2.23 15 -3 -2 1.43 1.66 15 3 5 36.88 2.55 15 3 6 167.25 7.37 15 3 7 0.16 0.30 -15 -5 5 166.15 6.58 -16 0 13 0.03 0.73 -16 0 12 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5.24 21 1 -5 48.93 4.43 21 -1 -5 52.52 7.46 21 1 -4 0.15 0.43 21 -1 -4 -0.20 1.33 21 -1 -3 35.16 6.16 21 1 -3 35.66 4.12 21 -1 -2 31.18 5.49 21 1 -2 24.82 3.90 21 1 -1 26.52 4.28 21 -1 -1 23.74 4.96 21 1 0 41.77 5.44 21 1 1 -0.80 1.24 21 1 2 73.13 7.19 -21 -3 10 1.47 1.08 -21 -3 9 22.09 3.02 -22 0 12 14.71 3.97 -22 0 11 -0.66 1.51 -22 0 10 0.55 1.19 22 0 -10 0.16 0.91 22 0 -9 0.02 0.91 -22 0 9 0.58 1.64 -22 0 8 143.91 11.25 22 0 -8 109.00 8.19 22 0 -7 -0.25 0.88 -22 0 7 -1.72 1.33 -22 0 6 0.46 1.23 22 0 -6 1.47 1.05 -22 0 5 0.03 1.11 22 0 -5 1.47 1.40 22 0 -4 5.10 2.50 22 0 -3 1.70 2.23 22 0 -2 54.36 7.33 22 0 -1 0.04 1.39 22 0 0 48.05 6.74 -22 -2 12 31.06 4.50 -22 -2 11 0.07 0.72 -22 -2 10 76.75 7.06 -22 -2 9 8.30 2.07 -22 -2 8 3.33 1.23 -22 -2 7 19.84 3.14 -23 -1 14 0.34 0.98 -23 -1 13 0.27 1.34 -23 -1 12 23.98 4.33 -23 -1 11 -0.10 1.70 -23 -1 10 18.60 3.70 -23 -1 9 2.89 1.66 -23 -1 8 0.53 1.01 -23 -1 7 16.20 3.25 -23 -1 6 4.31 1.99 23 1 -6 7.59 1.77 23 1 -5 0.25 0.58 23 1 -4 1.36 0.83 23 1 -3 1.25 0.86 23 1 -2 3.49 1.32 23 1 -1 -0.30 1.17 24 0 -6 4.12 1.70 24 0 -5 -1.01 1.72 24 0 -4 0.64 1.18 24 0 -3 -0.16 1.15 24 0 -2 5.39 2.38 0 0 0 0.00 0.00 TITL WA_l1_014_s4 in C2/c REM C2/c (#15 in standard setting) CELL 0.41112 15.013228 6.080338 21.994589 90.0000 103.0861 90.0000 ZERR 12.00 0.000379 0.000143 0.001812 0.0000 0.0050 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC O Na Cl UNIT 12.00 12.00 12.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59972