data_15 _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic '[Dy(HIA)3(H2O)2]2n.2n(HgCl4).n(HgCl5).nH3O.3nH2O' _chemical_name_common '[Dy(HIA)3(H2O)2]2n.2n(HgCl4).n(HgCl5).nH3O.3nH2O' _chemical_melting_point 'not measured' _chemical_formula_moiety '2(C18 H20 Dy N3 O9), Cl5 Hg, 2(Cl4 Hg), H2 O, H3 O' _chemical_formula_sum 'C36 H47 Cl13 Dy2 Hg3 N6 O20' _chemical_formula_weight 2271.41 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Dy' 'Dy' -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Hg' 'Hg' -2.3894 9.2266 '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 24.2350(4) _cell_length_b 20.8170(4) _cell_length_c 15.3597(2) _cell_angle_alpha 90 _cell_angle_beta 127.925(2) _cell_angle_gamma 90 _cell_volume 6112.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 10917 _cell_measurement_theta_min 3.9370 _cell_measurement_theta_max 29.1030 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 2.468 _exptl_crystal_F_000 4232 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 10.564 _shelx_estimated_absorpt_T_min 0.416 _shelx_estimated_absorpt_T_max 0.655 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.416 _exptl_absorpt_correction_T_max 0.655 _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, EosS2' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.1787 _diffrn_reflns_number 16912 _diffrn_reflns_av_unetI/netI 0.0227 _diffrn_reflns_av_R_equivalents 0.0196 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.343 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_full 25.027 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_point_group_measured_fraction_full 0.980 _reflns_number_total 5296 _reflns_number_gt 4646 _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 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics 'DIAMOND (Brandenburg & Putz, 2005)' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0458P)^2^+66.1066P] 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 5296 _refine_ls_number_parameters 375 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_gt 0.0330 _refine_ls_wR_factor_ref 0.0895 _refine_ls_wR_factor_gt 0.0848 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.051 _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 Hg2 Hg 0.21718(2) 0.52605(2) 0.42452(2) 0.04214(11) Uani 1 1 d . . . . . Hg1 Hg 0.48493(4) 0.28927(4) 1.27102(6) 0.05492(19) Uani 0.5 1 d . . P . . Dy1 Dy 0.38101(2) 0.25622(2) 0.61662(2) 0.02107(10) Uani 1 1 d . . . . . Cl7 Cl 0.09431(9) 0.48192(8) 0.33543(13) 0.0326(4) Uani 1 1 d . . . . . Cl6 Cl 0.26492(10) 0.45625(11) 0.35579(16) 0.0464(5) Uani 1 1 d . . . . . Cl5 Cl 0.27532(11) 0.52290(10) 0.62300(15) 0.0486(5) Uani 1 1 d . . . . . Cl4 Cl 0.19971(13) 0.63602(10) 0.35001(17) 0.0526(5) Uani 1 1 d . . . . . Cl3 Cl 0.39476(16) 0.34889(17) 1.1329(3) 0.0953(10) Uani 1 1 d . . . . . Cl2 Cl 0.4637(2) 0.2641(2) 1.4049(4) 0.1076(11) Uani 1 1 d . . . . . Cl1 Cl 0.500000 0.1742(2) 1.250000 0.1213(19) Uani 1 2 d S T P . . O6 O 0.5523(2) 0.3375(2) 0.8938(4) 0.0344(11) Uani 1 1 d . . . . . O5 O 0.4379(2) 0.3169(2) 0.7861(4) 0.0329(11) Uani 1 1 d . . . . . O4 O 0.2084(2) 0.2490(2) 0.3627(4) 0.0299(10) Uani 1 1 d . . . . . O3 O 0.3173(2) 0.2610(2) 0.4201(3) 0.0305(10) Uani 1 1 d . . . . . O2 O 0.5735(2) 0.1779(2) 0.7412(3) 0.0289(10) Uani 1 1 d . . . . . O1 O 0.4603(2) 0.1964(2) 0.6056(4) 0.0334(11) Uani 1 1 d . . . . . O4W O 0.4214(3) 0.4751(3) 0.6717(5) 0.0479(14) Uani 1 1 d . . . . . O3W O 0.2206(5) 0.3958(4) 0.6674(6) 0.083(2) Uani 1 1 d D . . . . H3WA H 0.221(6) 0.398(8) 0.723(6) 0.125 Uiso 1 1 d D U . . . H3WB H 0.227(8) 0.434(3) 0.654(11) 0.125 Uiso 1 1 d D U . . . O2W O 0.3168(2) 0.3602(2) 0.5553(4) 0.0323(10) Uani 1 1 d D . . . . H2WA H 0.275676 0.353813 0.528036 0.048 Uiso 1 1 calc R U . . . H2WB H 0.304(4) 0.380(4) 0.497(4) 0.048 Uiso 1 1 d D U . . . O1W O 0.3259(2) 0.1479(2) 0.5342(3) 0.0254(9) Uani 1 1 d . . . . . N3 N 0.4695(5) 0.4535(4) 1.0737(7) 0.075(3) Uani 1 1 d D . . . . H3A H 0.464629 0.475333 1.116053 0.090 Uiso 1 1 calc R U . . . N2 N 0.1775(3) 0.2993(3) 0.0225(5) 0.0493(18) Uani 1 1 d D . . . . H2B H 0.162112 0.308317 -0.043581 0.059 Uiso 1 1 calc R U . . . N1 N 0.5297(4) 0.0519(3) 0.4359(5) 0.0501(18) Uani 1 1 d D . . . . H1B H 0.532764 0.029343 0.392199 0.060 Uiso 1 1 calc R U . . . C18 C 0.4920(3) 0.3424(3) 0.8658(5) 0.0219(13) Uani 1 1 d . . . . . C17 C 0.5324(5) 0.4374(4) 1.1086(7) 0.067(3) Uani 1 1 d D . . . . H17A H 0.570920 0.449306 1.179268 0.081 Uiso 1 1 calc R U . . . C16 C 0.5426(4) 0.4030(4) 1.0420(5) 0.0457(19) Uani 1 1 d D . . . . H16A H 0.587386 0.393333 1.065937 0.055 Uiso 1 1 calc R U . . . C15 C 0.4840(3) 0.3834(3) 0.9385(5) 0.0284(14) Uani 1 1 d D . . . . C14 C 0.4193(4) 0.4012(4) 0.9050(7) 0.0451(19) Uani 1 1 d D . . . . H14A H 0.379113 0.389569 0.835735 0.054 Uiso 1 1 calc R U . . . C13 C 0.4148(5) 0.4370(5) 0.9768(8) 0.073(3) Uani 1 1 d D . . . . H13A H 0.370961 0.449572 0.954357 0.088 Uiso 1 1 calc R U . . . C12 C 0.2529(3) 0.2595(3) 0.3478(5) 0.0211(12) Uani 1 1 d . . . . . C11 C 0.2445(3) 0.3088(4) 0.1039(6) 0.0456(19) Uani 1 1 d D . . . . H11A H 0.273552 0.325261 0.089036 0.055 Uiso 1 1 calc R U . . . C10 C 0.2713(4) 0.2943(4) 0.2106(6) 0.0348(16) Uani 1 1 d . . . . . H10A H 0.318701 0.299119 0.268242 0.042 Uiso 1 1 calc R U . . . C9 C 0.2260(3) 0.2723(3) 0.2297(5) 0.0219(12) Uani 1 1 d . . . . . C8 C 0.1568(3) 0.2627(4) 0.1423(4) 0.0359(17) Uani 1 1 d D . . . . H8A H 0.126041 0.246501 0.154000 0.043 Uiso 1 1 calc R U . . . C7 C 0.1335(4) 0.2772(4) 0.0370(5) 0.052(2) Uani 1 1 d D . . . . H7A H 0.086726 0.271227 -0.023010 0.062 Uiso 1 1 calc R U . . . C6 C 0.5173(3) 0.1696(3) 0.6468(5) 0.0214(12) Uani 1 1 d . . . . . C5 C 0.4701(4) 0.0814(4) 0.3952(6) 0.051(2) Uani 1 1 d D . . . . H5A H 0.432426 0.077050 0.320845 0.061 Uiso 1 1 calc R U . . . C4 C 0.4638(4) 0.1183(3) 0.4625(5) 0.0359(16) Uani 1 1 d D . . . . H4A H 0.421788 0.138920 0.434414 0.043 Uiso 1 1 calc R U . . . C3 C 0.5209(3) 0.1246(3) 0.5735(5) 0.0229(13) Uani 1 1 d . . . . . C2 C 0.5824(4) 0.0925(4) 0.6134(6) 0.0339(16) Uani 1 1 d . . . . . H2A H 0.621235 0.095653 0.687263 0.041 Uiso 1 1 calc R U . . . C1 C 0.5849(4) 0.0557(4) 0.5410(6) 0.048(2) Uani 1 1 d D . . . . H1A H 0.625501 0.033490 0.566253 0.058 Uiso 1 1 calc R U . . . 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 Hg2 0.04575(18) 0.0466(2) 0.03936(18) 0.00494(13) 0.02881(15) 0.00287(13) Hg1 0.0538(4) 0.0620(5) 0.0454(4) 0.0058(3) 0.0286(3) 0.0136(3) Dy1 0.01711(15) 0.02572(17) 0.01937(16) 0.00191(11) 0.01070(12) 0.00068(11) Cl7 0.0325(8) 0.0348(9) 0.0317(8) 0.0013(7) 0.0204(7) 0.0061(7) Cl6 0.0494(10) 0.0544(12) 0.0463(11) 0.0006(9) 0.0349(9) 0.0064(9) Cl5 0.0547(11) 0.0581(13) 0.0322(9) -0.0021(8) 0.0263(9) -0.0103(10) Cl4 0.0872(15) 0.0377(11) 0.0441(11) -0.0007(8) 0.0459(11) -0.0043(10) Cl3 0.0732(17) 0.087(2) 0.148(3) -0.019(2) 0.079(2) -0.0070(16) Cl2 0.115(3) 0.098(3) 0.117(3) -0.008(2) 0.076(3) -0.003(2) Cl1 0.158(5) 0.054(3) 0.154(5) 0.000 0.097(5) 0.000 O6 0.030(2) 0.032(3) 0.050(3) -0.006(2) 0.030(2) 0.003(2) O5 0.029(2) 0.037(3) 0.027(2) -0.010(2) 0.014(2) -0.007(2) O4 0.029(2) 0.039(3) 0.030(2) 0.0020(19) 0.022(2) 0.001(2) O3 0.020(2) 0.045(3) 0.019(2) 0.0077(19) 0.0080(19) 0.000(2) O2 0.034(2) 0.024(2) 0.020(2) -0.0058(17) 0.012(2) -0.0002(19) O1 0.028(2) 0.037(3) 0.041(3) -0.003(2) 0.024(2) 0.007(2) O4W 0.049(3) 0.050(3) 0.046(3) -0.001(2) 0.030(3) -0.009(3) O3W 0.134(7) 0.080(5) 0.063(4) -0.036(4) 0.074(5) -0.054(5) O2W 0.024(2) 0.029(3) 0.044(3) 0.009(2) 0.022(2) 0.0052(19) O1W 0.023(2) 0.022(2) 0.027(2) 0.0029(18) 0.0130(19) 0.0000(17) N3 0.156(10) 0.036(4) 0.099(7) -0.002(4) 0.112(8) 0.003(5) N2 0.070(5) 0.054(4) 0.022(3) 0.007(3) 0.028(4) 0.010(4) N1 0.094(6) 0.032(4) 0.050(4) -0.011(3) 0.057(5) -0.004(4) C18 0.023(3) 0.019(3) 0.025(3) 0.000(2) 0.015(3) 0.003(2) C17 0.115(9) 0.051(6) 0.044(5) -0.015(4) 0.052(6) -0.021(6) C16 0.051(5) 0.047(5) 0.037(4) -0.014(3) 0.026(4) -0.005(4) C15 0.036(3) 0.025(3) 0.032(3) 0.001(3) 0.025(3) 0.000(3) C14 0.042(4) 0.044(5) 0.064(5) 0.006(4) 0.040(4) 0.012(4) C13 0.097(8) 0.067(7) 0.103(9) 0.013(6) 0.086(8) 0.030(6) C12 0.024(3) 0.022(3) 0.022(3) -0.001(2) 0.016(3) 0.002(2) C11 0.067(5) 0.043(5) 0.042(4) 0.003(4) 0.041(5) -0.005(4) C10 0.037(4) 0.045(4) 0.029(4) 0.003(3) 0.024(3) -0.005(3) C9 0.021(3) 0.024(3) 0.018(3) -0.002(2) 0.011(3) 0.001(2) C8 0.023(3) 0.058(5) 0.019(3) -0.009(3) 0.009(3) -0.003(3) C7 0.043(4) 0.074(6) 0.020(4) -0.005(4) 0.010(3) 0.007(4) C6 0.026(3) 0.022(3) 0.022(3) 0.000(2) 0.017(3) 0.003(3) C5 0.069(6) 0.051(5) 0.031(4) -0.015(4) 0.029(4) -0.013(5) C4 0.033(4) 0.044(4) 0.023(3) -0.009(3) 0.013(3) -0.001(3) C3 0.025(3) 0.025(3) 0.021(3) -0.001(2) 0.015(3) 0.001(3) C2 0.035(4) 0.038(4) 0.035(4) 0.002(3) 0.024(3) 0.009(3) C1 0.070(6) 0.032(4) 0.074(6) 0.009(4) 0.060(5) 0.018(4) _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 Hg2 Cl5 2.4502(19) . ? Hg2 Cl6 2.4628(19) . ? Hg2 Cl4 2.477(2) . ? Hg2 Cl7 2.5641(17) . ? Hg1 Hg1 1.2373(14) 2_657 ? Hg1 Cl3 2.262(4) . ? Hg1 Cl2 2.463(4) . ? Hg1 Cl1 2.474(5) . ? Hg1 Cl3 2.633(3) 2_657 ? Dy1 O4 2.378(4) 7_556 ? Dy1 O1 2.382(4) . ? Dy1 O2 2.384(4) 2_656 ? Dy1 O3 2.404(4) . ? Dy1 O6 2.411(4) 2_656 ? Dy1 O5 2.421(4) . ? Dy1 O2W 2.489(5) . ? Dy1 O1W 2.529(4) . ? O6 C18 1.250(7) . ? O5 C18 1.236(8) . ? O4 C12 1.252(7) . ? O3 C12 1.239(7) . ? O2 C6 1.248(7) . ? O1 C6 1.244(7) . ? O3W H3WA 0.850(5) . ? O3W H3WB 0.850(5) . ? O2W H2WA 0.8200 . ? O2W H2WB 0.849(5) . ? N3 C13 1.289(5) . ? N3 C17 1.310(5) . ? N3 H3A 0.8600 . ? N2 C7 1.301(5) . ? N2 C11 1.320(5) . ? N2 H2B 0.8600 . ? N1 C5 1.320(5) . ? N1 C1 1.321(5) . ? N1 H1B 0.8600 . ? C18 C15 1.510(8) . ? C17 C16 1.390(5) . ? C17 H17A 0.9300 . ? C16 C15 1.390(5) . ? C16 H16A 0.9300 . ? C15 C14 1.368(10) . ? C14 C13 1.390(5) . ? C14 H14A 0.9300 . ? C13 H13A 0.9300 . ? C12 C9 1.527(8) . ? C11 C10 1.375(10) . ? C11 H11A 0.9300 . ? C10 C9 1.377(9) . ? C10 H10A 0.9300 . ? C9 C8 1.374(9) . ? C8 C7 1.380(5) . ? C8 H8A 0.9300 . ? C7 H7A 0.9300 . ? C6 C3 1.508(8) . ? C5 C4 1.371(5) . ? C5 H5A 0.9300 . ? C4 C3 1.393(9) . ? C4 H4A 0.9300 . ? C3 C2 1.386(9) . ? C2 C1 1.381(10) . ? C2 H2A 0.9300 . ? C1 H1A 0.9300 . ? 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 Cl5 Hg2 Cl6 117.08(7) . . ? Cl5 Hg2 Cl4 113.82(7) . . ? Cl6 Hg2 Cl4 109.83(7) . . ? Cl5 Hg2 Cl7 104.21(6) . . ? Cl6 Hg2 Cl7 104.91(6) . . ? Cl4 Hg2 Cl7 105.78(7) . . ? Hg1 Hg1 Cl3 92.91(10) 2_657 . ? Hg1 Hg1 Cl2 158.27(12) 2_657 . ? Cl3 Hg1 Cl2 108.81(13) . . ? Hg1 Hg1 Cl1 75.52(3) 2_657 . ? Cl3 Hg1 Cl1 122.95(9) . . ? Cl2 Hg1 Cl1 91.49(10) . . ? Hg1 Hg1 Cl3 59.10(10) 2_657 2_657 ? Cl3 Hg1 Cl3 111.45(15) . 2_657 ? Cl2 Hg1 Cl3 111.13(13) . 2_657 ? Cl1 Hg1 Cl3 109.15(8) . 2_657 ? O4 Dy1 O1 145.78(17) 7_556 . ? O4 Dy1 O2 78.05(16) 7_556 2_656 ? O1 Dy1 O2 76.60(16) . 2_656 ? O4 Dy1 O3 103.56(15) 7_556 . ? O1 Dy1 O3 81.75(16) . . ? O2 Dy1 O3 139.23(16) 2_656 . ? O4 Dy1 O6 138.03(16) 7_556 2_656 ? O1 Dy1 O6 76.10(16) . 2_656 ? O2 Dy1 O6 126.10(16) 2_656 2_656 ? O3 Dy1 O6 80.05(16) . 2_656 ? O4 Dy1 O5 80.99(16) 7_556 . ? O1 Dy1 O5 113.47(16) . . ? O2 Dy1 O5 74.59(16) 2_656 . ? O3 Dy1 O5 146.17(17) . . ? O6 Dy1 O5 75.16(17) 2_656 . ? O4 Dy1 O2W 71.39(15) 7_556 . ? O1 Dy1 O2W 140.56(16) . . ? O2 Dy1 O2W 140.46(16) 2_656 . ? O3 Dy1 O2W 73.66(16) . . ? O6 Dy1 O2W 69.72(15) 2_656 . ? O5 Dy1 O2W 76.34(16) . . ? O4 Dy1 O1W 77.38(15) 7_556 . ? O1 Dy1 O1W 72.50(15) . . ? O2 Dy1 O1W 69.72(14) 2_656 . ? O3 Dy1 O1W 70.99(15) . . ? O6 Dy1 O1W 139.63(15) 2_656 . ? O5 Dy1 O1W 141.24(15) . . ? O2W Dy1 O1W 124.81(15) . . ? Hg1 Cl3 Hg1 27.99(5) . 2_657 ? Hg1 Cl1 Hg1 28.96(7) 2_657 . ? C18 O6 Dy1 136.4(4) . 2_656 ? C18 O5 Dy1 147.8(4) . . ? C12 O4 Dy1 172.1(4) . 7_556 ? C12 O3 Dy1 127.4(4) . . ? C6 O2 Dy1 136.0(4) . 2_656 ? C6 O1 Dy1 153.0(4) . . ? H3WA O3W H3WB 108(10) . . ? Dy1 O2W H2WA 109.5 . . ? Dy1 O2W H2WB 123(6) . . ? H2WA O2W H2WB 90.5 . . ? C13 N3 C17 121.2(8) . . ? C13 N3 H3A 119.4 . . ? C17 N3 H3A 119.4 . . ? C7 N2 C11 123.5(6) . . ? C7 N2 H2B 118.3 . . ? C11 N2 H2B 118.3 . . ? C5 N1 C1 122.9(6) . . ? C5 N1 H1B 118.6 . . ? C1 N1 H1B 118.6 . . ? O5 C18 O6 127.6(6) . . ? O5 C18 C15 115.8(5) . . ? O6 C18 C15 116.5(5) . . ? N3 C17 C16 121.2(8) . . ? N3 C17 H17A 119.4 . . ? C16 C17 H17A 119.4 . . ? C17 C16 C15 118.3(7) . . ? C17 C16 H16A 120.8 . . ? C15 C16 H16A 120.8 . . ? C14 C15 C16 118.7(6) . . ? C14 C15 C18 120.9(5) . . ? C16 C15 C18 120.4(5) . . ? C15 C14 C13 118.5(7) . . ? C15 C14 H14A 120.7 . . ? C13 C14 H14A 120.7 . . ? N3 C13 C14 122.1(8) . . ? N3 C13 H13A 119.0 . . ? C14 C13 H13A 119.0 . . ? O3 C12 O4 126.2(6) . . ? O3 C12 C9 116.4(5) . . ? O4 C12 C9 117.4(5) . . ? N2 C11 C10 120.1(7) . . ? N2 C11 H11A 120.0 . . ? C10 C11 H11A 120.0 . . ? C11 C10 C9 118.2(6) . . ? C11 C10 H10A 120.9 . . ? C9 C10 H10A 120.9 . . ? C8 C9 C10 119.6(6) . . ? C8 C9 C12 120.6(5) . . ? C10 C9 C12 119.7(5) . . ? C9 C8 C7 119.2(6) . . ? C9 C8 H8A 120.4 . . ? C7 C8 H8A 120.4 . . ? N2 C7 C8 119.4(6) . . ? N2 C7 H7A 120.3 . . ? C8 C7 H7A 120.3 . . ? O1 C6 O2 127.3(6) . . ? O1 C6 C3 117.0(5) . . ? O2 C6 C3 115.6(5) . . ? N1 C5 C4 120.0(6) . . ? N1 C5 H5A 120.0 . . ? C4 C5 H5A 120.0 . . ? C5 C4 C3 119.2(6) . . ? C5 C4 H4A 120.4 . . ? C3 C4 H4A 120.4 . . ? C2 C3 C4 119.1(6) . . ? C2 C3 C6 120.6(6) . . ? C4 C3 C6 120.1(5) . . ? C1 C2 C3 118.6(6) . . ? C1 C2 H2A 120.7 . . ? C3 C2 H2A 120.7 . . ? N1 C1 C2 120.3(7) . . ? N1 C1 H1A 119.8 . . ? C2 C1 H1A 119.8 . . ? _refine_diff_density_max 3.145 _refine_diff_density_min -1.346 _refine_diff_density_rms 0.155 _shelx_res_file ; TITL 15 in C2/c [Dy(HIA)3(H2O)2]2n.2n(HgCl4).n(HgCl5).nH3O.3nH2O 15.res created by SHELXL-2018/3 at 14:30:28 on 12-Jul-2020 CELL 0.71073 24.2350 20.8170 15.3597 90.000 127.925 90.000 ZERR 4 0.0004 0.0004 0.0002 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O CL Dy HG UNIT 144 188 24 80 52 8 12 shel 8 .84 dfix 0.85 0.005 o2w h2wb dfix 0.85 0.005 o3w h3wa dfix 0.85 0.005 o3w h3wb dfix 1.29 0.005 N3 C13 dfix 1.31 0.005 N3 C17 dfix 1.30 0.005 N2 C7 dfix 1.32 0.005 N2 C11 dfix 1.32 0.005 N1 C5 dfix 1.32 0.005 N1 C1 dfix 1.39 0.005 c16 C17 dfix 1.39 0.005 c16 C15 dfix 1.39 0.005 c13 C14 dfix 1.38 0.005 c7 C8 dfix 1.37 0.005 c4 C5 omit -7 3 2 omit -11 1 1 omit -6 4 2 omit 0 2 4 omit -9 1 1 omit -9 7 5 omit -1 1 3 omit 3 7 1 omit -3 7 5 omit -6 0 2 omit -6 2 6 omit -4 2 8 omit -8 2 2 omit 2 4 5 omit -2 8 1 omit 3 1 5 omit-12 2 6 omit -3 1 3 omit 8 6 1 omit 8 2 2 omit 3 3 3 omit -4 8 3 omit 1 1 5 omit -2 8 5 omit 4 10 1 omit -6 0 4 omit -4 12 2 omit -3 3 2 omit 5 3 3 omit -3 3 5 omit-13 5 8 omit -4 4 1 omit 4 4 3 omit 1 9 3 omit -1 5 6 omit -8 4 1 omit 4 4 0 omit -3 3 3 omit 1 9 0 omit 1 3 5 omit -5 3 2 omit 9 3 1 omit 2 0 2 omit-4 0 2 omit 6 0 0 omit 2 6 3 omit-2 6 1 omit 1 3 2 omit 1 5 1 omit 1 5 4 omit 0 8 3 omit-2 2 4 omit 2 4 0 omit 4 2 1 omit 2 4 2 omit 5 1 3 omit 4 2 0 omit-3 5 4 omit 6 4 1 omit 5 3 2 omit 2 4 1 omit 3 5 2 omit 0 6 5 omit 3 7 0 omit-7 5 2 omit-2 4 1 omit-5 3 1 omit 1 5 0 omit-6 4 4 omit 7 3 0 omit-1 5 2 omit 6 8 1 omit 2 8 1 omit 6 0 2 omit-5 1 5 omit12 2 6 omit-2 4 5 omit 6 6 3 omit-7 1 1 omit-3 5 1 omit 3 3 4 omit 5 5 0 omit-3 7 2 omit-2 6 3 omit 5 3 1 omit 4 6 1 omit-6 2 1 omit-4 2 4 omit 6 4 0 omit 1 7 2 omit-3 5 2 omit 4 8 3 L.S. 134 BOND acta htab bond $h FMAP 2 PLAN 160 WGHT 0.045800 66.106598 FVAR 0.02874 HG2 7 0.217180 0.526048 0.424516 11.00000 0.04575 0.04656 = 0.03936 0.00494 0.02881 0.00287 HG1 7 0.484925 0.289269 1.271021 10.50000 0.05378 0.06198 = 0.04539 0.00583 0.02865 0.01364 DY1 6 0.381007 0.256216 0.616622 11.00000 0.01711 0.02572 = 0.01937 0.00191 0.01070 0.00068 CL7 5 0.094311 0.481916 0.335431 11.00000 0.03253 0.03478 = 0.03172 0.00128 0.02039 0.00608 CL6 5 0.264918 0.456248 0.355791 11.00000 0.04935 0.05438 = 0.04628 0.00055 0.03491 0.00636 CL5 5 0.275315 0.522902 0.622997 11.00000 0.05472 0.05806 = 0.03222 -0.00214 0.02627 -0.01032 CL4 5 0.199705 0.636023 0.350010 11.00000 0.08717 0.03765 = 0.04406 -0.00074 0.04591 -0.00426 CL3 5 0.394760 0.348890 1.132948 11.00000 0.07322 0.08742 = 0.14752 -0.01893 0.07910 -0.00702 CL2 5 0.463681 0.264062 1.404867 11.00000 0.11526 0.09827 = 0.11741 -0.00815 0.07567 -0.00306 CL1 5 0.500000 0.174211 1.250000 10.50000 0.15788 0.05434 = 0.15401 0.00000 0.09706 0.00000 O6 4 0.552344 0.337481 0.893813 11.00000 0.03032 0.03179 = 0.05044 -0.00598 0.02957 0.00333 O5 4 0.437872 0.316853 0.786113 11.00000 0.02911 0.03656 = 0.02687 -0.00959 0.01410 -0.00711 O4 4 0.208442 0.248988 0.362732 11.00000 0.02900 0.03869 = 0.03025 0.00205 0.02242 0.00052 O3 4 0.317252 0.261012 0.420070 11.00000 0.01975 0.04497 = 0.01909 0.00765 0.00803 -0.00010 O2 4 0.573502 0.177916 0.741206 11.00000 0.03413 0.02360 = 0.02028 -0.00576 0.01235 -0.00023 O1 4 0.460303 0.196360 0.605623 11.00000 0.02796 0.03651 = 0.04148 -0.00251 0.02427 0.00692 O4W 4 0.421443 0.475122 0.671739 11.00000 0.04873 0.04970 = 0.04621 -0.00065 0.02970 -0.00921 O3W 4 0.220599 0.395776 0.667446 11.00000 0.13365 0.07976 = 0.06276 -0.03626 0.07406 -0.05395 H3WA 2 0.221145 0.397527 0.723232 11.00000 -1.50000 H3WB 2 0.226615 0.433516 0.653506 11.00000 -1.50000 O2W 4 0.316772 0.360190 0.555271 11.00000 0.02421 0.02940 = 0.04419 0.00879 0.02153 0.00519 AFIX 83 H2WA 2 0.275676 0.353813 0.528036 11.00000 -1.50000 AFIX 0 H2WB 2 0.304467 0.379501 0.497094 11.00000 -1.50000 O1W 4 0.325852 0.147891 0.534202 11.00000 0.02316 0.02165 = 0.02673 0.00286 0.01300 -0.00005 N3 3 0.469506 0.453468 1.073667 11.00000 0.15644 0.03556 = 0.09857 -0.00159 0.11187 0.00343 AFIX 43 H3A 2 0.464629 0.475333 1.116053 11.00000 -1.20000 AFIX 0 N2 3 0.177472 0.299347 0.022517 11.00000 0.07046 0.05443 = 0.02218 0.00688 0.02797 0.00966 AFIX 43 H2B 2 0.162112 0.308317 -0.043581 11.00000 -1.20000 AFIX 0 N1 3 0.529710 0.051949 0.435947 11.00000 0.09363 0.03235 = 0.04971 -0.01142 0.05696 -0.00393 AFIX 43 H1B 2 0.532764 0.029343 0.392199 11.00000 -1.20000 AFIX 0 C18 1 0.491969 0.342361 0.865830 11.00000 0.02269 0.01856 = 0.02513 -0.00020 0.01505 0.00295 C17 1 0.532396 0.437439 1.108616 11.00000 0.11468 0.05056 = 0.04387 -0.01549 0.05250 -0.02055 AFIX 43 H17A 2 0.570920 0.449306 1.179268 11.00000 -1.20000 AFIX 0 C16 1 0.542552 0.403011 1.041958 11.00000 0.05108 0.04684 = 0.03687 -0.01387 0.02590 -0.00500 AFIX 43 H16A 2 0.587386 0.393333 1.065937 11.00000 -1.20000 AFIX 0 C15 1 0.483978 0.383409 0.938518 11.00000 0.03555 0.02515 = 0.03238 0.00071 0.02481 0.00011 C14 1 0.419252 0.401197 0.905025 11.00000 0.04246 0.04366 = 0.06377 0.00556 0.03998 0.01250 AFIX 43 H14A 2 0.379113 0.389569 0.835735 11.00000 -1.20000 AFIX 0 C13 1 0.414797 0.437039 0.976846 11.00000 0.09667 0.06688 = 0.10328 0.01265 0.08562 0.03025 AFIX 43 H13A 2 0.370961 0.449572 0.954357 11.00000 -1.20000 AFIX 0 C12 1 0.252936 0.259549 0.347820 11.00000 0.02419 0.02166 = 0.02193 -0.00050 0.01645 0.00202 C11 1 0.244452 0.308776 0.103886 11.00000 0.06738 0.04323 = 0.04181 0.00314 0.04144 -0.00543 AFIX 43 H11A 2 0.273552 0.325261 0.089036 11.00000 -1.20000 AFIX 0 C10 1 0.271260 0.294261 0.210559 11.00000 0.03685 0.04542 = 0.02928 0.00342 0.02397 -0.00528 AFIX 43 H10A 2 0.318701 0.299119 0.268242 11.00000 -1.20000 AFIX 0 C9 1 0.225964 0.272329 0.229706 11.00000 0.02090 0.02427 = 0.01778 -0.00176 0.01057 0.00064 C8 1 0.156789 0.262659 0.142323 11.00000 0.02290 0.05836 = 0.01937 -0.00891 0.00945 -0.00273 AFIX 43 H8A 2 0.126041 0.246501 0.154000 11.00000 -1.20000 AFIX 0 C7 1 0.133466 0.277201 0.037025 11.00000 0.04339 0.07419 = 0.02016 -0.00543 0.01049 0.00742 AFIX 43 H7A 2 0.086726 0.271227 -0.023010 11.00000 -1.20000 AFIX 0 C6 1 0.517347 0.169567 0.646847 11.00000 0.02557 0.02166 = 0.02185 -0.00014 0.01707 0.00310 C5 1 0.470118 0.081374 0.395226 11.00000 0.06887 0.05059 = 0.03053 -0.01484 0.02882 -0.01348 AFIX 43 H5A 2 0.432426 0.077050 0.320845 11.00000 -1.20000 AFIX 0 C4 1 0.463751 0.118314 0.462524 11.00000 0.03324 0.04365 = 0.02304 -0.00859 0.01339 -0.00083 AFIX 43 H4A 2 0.421788 0.138920 0.434414 11.00000 -1.20000 AFIX 0 C3 1 0.520920 0.124586 0.573507 11.00000 0.02477 0.02483 = 0.02148 -0.00132 0.01540 0.00140 C2 1 0.582438 0.092486 0.613362 11.00000 0.03452 0.03827 = 0.03495 0.00229 0.02447 0.00860 AFIX 43 H2A 2 0.621235 0.095653 0.687263 11.00000 -1.20000 AFIX 0 C1 1 0.584853 0.055712 0.540956 11.00000 0.06976 0.03223 = 0.07373 0.00924 0.05996 0.01810 AFIX 43 H1A 2 0.625501 0.033490 0.566253 11.00000 -1.20000 AFIX 0 HKLF 4 REM 15 in C2/c [Dy(HIA)3(H2O)2]2n.2n(HgCl4).n(HgCl5).nH3O.3nH2O REM wR2 = 0.0895, GooF = S = 1.053, Restrained GooF = 1.051 for all data REM R1 = 0.0330 for 4646 Fo > 4sig(Fo) and 0.0395 for all 5296 data REM 375 parameters refined using 14 restraints END WGHT 0.0456 66.5406 REM Instructions for potential hydrogen bonds EQIV $4 x, -y+1, z+1/2 HTAB O3W Cl4_$4 HTAB O3W Cl5 EQIV $2 -x+1/2, -y+1/2, -z+1 HTAB O2W O1W_$2 HTAB O2W Cl6 HTAB N3 O4W_$4 EQIV $5 x, -y+1, z-1/2 HTAB N2 Cl4_$5 EQIV $6 x+1/2, y-1/2, z HTAB N1 Cl7_$6 HTAB C13 Cl6_$4 EQIV $7 x, y, z-1 HTAB C11 Cl3_$7 HTAB C10 Cl2_$7 HTAB C8 O5_$2 EQIV $8 x-1/2, -y+1/2, z-3/2 HTAB C7 Cl2_$8 HTAB C7 Cl1_$2 EQIV $9 -x+1/2, y-1/2, -z+1/2 HTAB C5 Cl7_$9 HTAB C5 Cl4_$9 EQIV $10 x+1/2, -y+1/2, z+1/2 HTAB C2 Cl6_$10 REM Highest difference peak 3.145, deepest hole -1.346, 1-sigma level 0.155 Q1 1 0.5000 0.3261 1.2500 10.50000 0.05 3.14 Q2 1 0.4071 0.3178 1.1789 11.00000 0.05 1.49 Q3 1 0.2460 0.5431 0.4566 11.00000 0.05 1.31 Q4 1 0.5192 0.1957 1.2321 11.00000 0.05 1.09 Q5 1 0.1999 0.5392 0.4335 11.00000 0.05 1.08 Q6 1 0.5213 0.1590 1.2894 11.00000 0.05 0.80 Q7 1 0.3812 0.3330 1.0782 11.00000 0.05 0.78 Q8 1 0.1873 0.4251 0.6337 11.00000 0.05 0.66 Q9 1 0.3892 0.2989 0.6722 11.00000 0.05 0.65 Q10 1 0.3968 0.3723 1.1396 11.00000 0.05 0.61 Q11 1 0.4263 0.2907 0.6524 11.00000 0.05 0.61 Q12 1 0.3430 0.1151 0.5640 11.00000 0.05 0.60 Q13 1 0.4464 0.2407 1.2629 11.00000 0.05 0.57 Q14 1 0.4784 0.2594 1.3407 11.00000 0.05 0.55 Q15 1 0.3219 0.1306 0.4826 11.00000 0.05 0.53 Q16 1 0.2437 0.5453 0.6007 11.00000 0.05 0.50 Q17 1 0.3336 0.4077 0.7862 11.00000 0.05 0.50 Q18 1 0.4270 0.2580 0.6190 11.00000 0.05 0.50 Q19 1 0.4662 0.2686 1.4916 11.00000 0.05 0.49 Q20 1 0.3009 0.4681 0.4098 11.00000 0.05 0.49 Q21 1 0.3803 0.4800 0.6556 11.00000 0.05 0.48 Q22 1 0.3292 0.2372 0.5943 11.00000 0.05 0.46 Q23 1 0.2538 0.5007 0.6009 11.00000 0.05 0.46 Q24 1 0.2426 0.6288 0.3969 11.00000 0.05 0.45 Q25 1 0.3813 0.3008 0.5688 11.00000 0.05 0.45 Q26 1 0.5880 0.0874 0.5612 11.00000 0.05 0.44 Q27 1 0.3504 0.2132 0.5714 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9 -11 0 13.11 0.86 11 -11 0 1.29 0.40 -11 11 0 1.31 0.41 13 -11 0 9.21 0.80 -13 11 0 10.54 0.87 -15 11 0 1.94 0.53 15 -11 0 0.96 0.37 -15 -11 0 0.93 0.31 17 -11 0 7.44 0.81 -17 11 0 7.56 0.82 -17 -11 0 7.25 0.69 -17 11 0 8.63 0.92 -19 -11 0 3.33 0.54 19 -11 0 3.06 0.61 -19 11 0 4.90 0.79 21 -11 0 1.69 0.59 -21 11 0 2.38 0.69 0 -12 0 0.58 0.34 -2 -12 0 13.28 0.94 2 -12 0 14.44 1.02 2 -12 0 12.86 0.81 4 -12 0 278.10 3.74 -4 -12 0 274.07 4.03 6 -12 0 13.53 0.87 -6 12 0 14.10 0.91 8 -12 0 11.08 0.81 -8 12 0 11.88 0.87 -10 12 0 0.82 0.39 10 -12 0 0.59 0.33 12 -12 0 21.18 1.21 -12 12 0 20.13 1.18 -14 12 0 20.71 1.25 14 -12 0 19.56 1.18 16 -12 0 34.26 1.67 -16 12 0 35.66 1.72 -16 -12 0 34.60 1.44 -18 -12 0 5.61 0.65 -18 12 0 5.35 0.81 18 -12 0 5.48 0.76 20 -12 0 2.82 0.69 -20 12 0 1.74 0.61 22 -12 0 8.14 1.00 1 -13 0 33.20 1.58 -1 -13 0 32.23 1.52 -3 -13 0 13.85 1.01 3 -13 0 12.48 0.86 -5 -13 0 0.30 0.37 -5 13 0 -0.33 0.37 5 -13 0 0.37 0.29 -7 13 0 3.14 0.50 7 -13 0 3.83 0.52 9 -13 0 31.28 1.43 -9 13 0 29.12 1.38 -11 13 0 11.41 0.92 11 -13 0 11.30 0.92 -13 13 0 19.52 1.23 13 -13 0 18.89 1.20 -15 -13 0 -0.09 0.29 15 -13 0 -0.07 0.36 -15 13 0 0.21 0.42 -17 -13 0 0.76 0.34 -17 13 0 1.91 0.57 17 -13 0 1.48 0.54 -19 13 0 0.86 0.51 19 -13 0 1.01 0.45 -21 13 0 8.79 1.06 21 -13 0 9.48 1.07 0 -14 0 151.78 3.41 2 -14 0 40.61 1.80 -2 -14 0 39.24 1.72 2 -14 0 38.89 1.51 -4 -14 0 6.91 0.77 4 -14 0 6.19 0.66 6 -14 0 62.83 1.99 -6 14 0 64.09 2.01 -6 -14 0 63.24 2.12 8 -14 0 22.85 1.25 -8 14 0 23.28 1.26 10 -14 0 0.53 0.31 -10 14 0 0.56 0.31 -12 14 0 52.68 2.00 12 -14 0 53.12 1.98 -14 14 0 2.09 0.55 14 -14 0 1.12 0.38 -16 14 0 2.59 0.61 -16 -14 0 1.19 0.38 16 -14 0 1.93 0.52 18 -14 0 16.48 1.29 -18 14 0 16.12 1.31 -20 14 0 12.09 1.24 20 -14 0 11.43 1.15 -1 -15 0 5.33 0.72 1 -15 0 6.94 0.82 -3 -15 0 0.39 0.35 3 -15 0 0.63 0.35 -5 -15 0 57.75 2.15 5 -15 0 54.72 1.90 -7 -15 0 15.58 1.14 7 -15 0 15.87 1.07 -7 15 0 15.28 1.04 -9 15 0 6.54 0.75 9 -15 0 5.70 0.69 11 -15 0 0.26 0.37 -11 15 0 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2 -18 0 76.80 2.74 -2 -18 0 73.29 2.67 4 -18 0 4.98 0.69 -4 -18 0 3.82 0.70 6 -18 0 11.49 1.02 -6 -18 0 12.73 1.15 -8 -18 0 3.47 0.73 8 -18 0 2.50 0.57 -10 -18 0 17.43 1.36 10 -18 0 17.87 1.32 -12 18 0 36.61 1.91 12 -18 0 42.00 2.03 -12 -18 0 39.60 2.12 -14 18 0 -0.19 0.60 14 -18 0 -0.03 0.44 16 -18 0 -0.71 0.59 -16 18 0 -0.66 0.67 18 -18 0 11.60 1.23 1 -19 0 2.13 0.58 -1 -19 0 1.41 0.54 1 -19 0 2.20 0.54 -3 -19 0 3.08 0.67 3 -19 0 3.13 0.59 -5 -19 0 70.36 2.70 5 -19 0 77.26 2.57 -7 -19 0 21.89 1.56 7 -19 0 22.34 1.43 -9 -19 0 6.80 0.99 9 -19 0 6.14 0.85 11 -19 0 -0.38 0.47 -11 -19 0 0.78 0.57 13 -19 0 25.22 1.64 -13 19 0 25.93 1.69 -13 -19 0 23.59 1.72 15 -19 0 -0.43 0.46 -15 19 0 -0.53 0.63 17 -19 0 12.84 1.30 0 -20 0 0.19 0.44 -2 -20 0 13.62 1.27 2 -20 0 14.64 1.32 2 -20 0 13.55 1.11 4 -20 0 44.01 1.99 -4 -20 0 41.93 2.15 -6 -20 0 1.28 0.53 6 -20 0 0.78 0.36 8 -20 0 14.01 1.22 -8 -20 0 13.52 1.28 -10 -20 0 0.00 0.41 10 -20 0 -0.12 0.51 -12 -20 0 0.80 0.61 12 -20 0 0.16 0.44 14 -20 0 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6 4 50.27 1.47 -4 -6 4 51.60 0.85 4 6 -4 50.13 0.80 -6 6 4 132.02 2.48 -6 6 4 132.33 2.34 -6 -6 4 131.05 1.43 6 -6 -4 126.95 2.34 -6 -6 4 130.57 1.72 6 -6 -4 133.15 2.14 -6 -6 4 129.13 1.01 -8 6 4 68.87 1.74 8 -6 -4 67.77 1.64 8 -6 -4 69.72 1.58 -8 6 4 72.57 1.56 8 6 -4 74.09 1.39 -8 6 4 72.02 1.76 -8 -6 4 70.76 1.21 -10 6 4 2.78 0.38 -10 6 4 2.16 0.37 -10 -6 4 2.68 0.13 -10 -6 4 1.93 0.30 10 6 -4 2.74 0.30 10 -6 -4 3.03 0.39 10 -6 -4 2.22 0.36 12 -6 -4 0.83 0.33 -12 6 4 0.50 0.26 12 6 -4 0.77 0.19 -12 -6 4 0.97 0.13 14 -6 -4 29.07 1.20 14 6 -4 28.32 0.96 -14 6 4 29.48 1.20 -14 -6 4 29.17 0.70 -14 6 4 30.55 1.26 16 -6 -4 65.83 1.90 -16 6 4 68.97 1.94 -16 6 4 64.53 1.79 16 6 -4 62.90 1.45 -16 -6 4 64.75 1.23 -18 6 4 15.27 0.89 18 6 -4 14.48 0.74 -18 6 4 14.57 1.00 -18 -6 4 15.65 0.69 18 -6 -4 13.74 0.95 -20 6 4 37.86 1.40 -20 -6 4 38.09 1.19 -20 6 4 36.56 1.59 20 -6 -4 37.99 1.65 22 -6 -4 10.57 0.96 -22 -6 4 10.62 0.71 -22 6 4 10.67 0.96 -22 6 4 9.08 0.72 24 -6 -4 1.90 0.51 -24 6 4 2.61 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