data_sion1h2o_2 _audit_creation_date 2016-04-26 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C18 H20 N2 O11 Tb, C3 H7 N O' _chemical_formula_sum 'C21 H27 N3 O12 Tb' _chemical_formula_weight 672.37 _chemical_melting_point ? 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' 'Tb' 'Tb' -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4608(8) _cell_length_b 10.9006(10) _cell_length_c 12.5293(10) _cell_angle_alpha 104.610(5) _cell_angle_beta 107.840(4) _cell_angle_gamma 97.204(4) _cell_volume 1283.78(19) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9775 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 36.459 _cell_measurement_theta_min 2.918 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 2.821 _exptl_absorpt_correction_T_max 0.7474 _exptl_absorpt_correction_T_min 0.6344 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1357 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.8488. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'light yellow' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.739 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 670 _exptl_crystal_size_max 0.221 _exptl_crystal_size_mid 0.146 _exptl_crystal_size_min 0.059 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_unetI/netI 0.0244 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 38205 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 28.322 _diffrn_reflns_theta_min 2.920 _diffrn_ambient_temperature 149.72 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5942 _reflns_number_total 6365 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution ? _refine_diff_density_max 0.701 _refine_diff_density_min -1.062 _refine_diff_density_rms 0.092 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 383 _refine_ls_number_reflns 6365 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0211 _refine_ls_R_factor_gt 0.0180 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.8886P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0433 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Uiso/Uaniso restraints and constraints Uanis(O1B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02 3. Others Sof(C1B)=Sof(H1BA)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C3B)=Sof(H3BA)= Sof(H3BB)=Sof(H3BC)=1-FVAR(1) Sof(C1A)=Sof(H1AA)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)= Sof(H3AB)=Sof(H3AC)=FVAR(1) Sof(O1B)=Sof(H1B)=Sof(H12A)=1-FVAR(2) Sof(O1A)=Sof(H1A)=Sof(H14)=FVAR(2) 4.a Aromatic/amide H refined with riding coordinates: C5(H5), C8(H8), C10(H10), C12(H12A), C13(H13), C14(H14), C1A(H1AA), C1B(H1BA) 4.b Tetrahedral OH refined with riding coordinates: O1B(H1B) 4.c Idealised Me refined as rotating group: C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B, H18C), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C2B(H2BA,H2BB,H2BC), C3B(H3BA, H3BB,H3BC) 4.d Idealised tetrahedral OH refined as rotating group: O9(H9), O12(H12), O1A(H1A) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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 Tb1 Tb 0.09524(2) 0.54648(2) 0.68252(2) 0.00936(3) Uani 1 1 d . . . . . O2 O -0.03522(14) 0.33485(13) 0.58669(12) 0.0147(3) Uani 1 1 d . . . . . O3 O 0.15492(14) 0.48617(14) 0.51705(13) 0.0161(3) Uani 1 1 d . . . . . O4 O -0.08158(15) 0.27329(13) 0.39172(12) 0.0161(3) Uani 1 1 d . . . . . O5 O 0.05737(16) 0.48406(15) 0.84097(13) 0.0221(3) Uani 1 1 d . . . . . O6 O 0.12999(14) 0.42331(14) 0.32845(13) 0.0174(3) Uani 1 1 d . . . . . O7 O 0.16541(14) 0.76304(14) 0.84965(12) 0.0182(3) Uani 1 1 d . . . . . O8 O 0.32058(15) 0.68080(14) 0.78648(13) 0.0203(3) Uani 1 1 d . . . . . O9 O 0.0450(2) -0.04900(16) 0.71314(14) 0.0313(4) Uani 1 1 d . . . . . H9 H 0.0641 -0.1222 0.7096 0.047 Uiso 1 1 calc GR . . . . O11 O 0.24896(16) 0.40546(16) 0.73393(15) 0.0269(4) Uani 1 1 d . . . . . O12 O 0.66009(16) 0.6067(2) 0.73618(13) 0.0324(4) Uani 1 1 d . . . . . H12 H 0.7435 0.6077 0.7467 0.049 Uiso 1 1 calc GR . . . . N1 N -0.0129(2) 0.30860(19) 0.89185(17) 0.0248(4) Uani 1 1 d . . . . . O1A O 0.23375(17) 1.00531(17) 0.99287(16) 0.0224(5) Uani 0.890(5) 1 d . . P A 1 H1A H 0.1779 0.9373 0.9445 0.034 Uiso 0.890(5) 1 calc GR . P A 1 O1B O 0.5955(14) 0.8009(15) 0.8823(15) 0.032(5) Uani 0.110(5) 1 d . U P A 2 H1B H 0.5355 0.7334 0.8382 0.048 Uiso 0.110(5) 1 calc R . P A 2 N2 N 0.4283(2) 0.3319(2) 0.83040(18) 0.0278(4) Uani 1 1 d . . . . . C1 C -0.0262(2) 0.12082(18) 0.49287(17) 0.0132(4) Uani 1 1 d . . . . . C2 C 0.20588(19) 0.46266(18) 0.43686(18) 0.0132(4) Uani 1 1 d . . . . . C3 C 0.35746(19) 0.48144(19) 0.46797(17) 0.0135(4) Uani 1 1 d . . . . . C4 C -0.04941(19) 0.25248(18) 0.49086(17) 0.0123(4) Uani 1 1 d . . . . . C5 C 0.4421(2) 0.5356(2) 0.58566(17) 0.0172(4) Uani 1 1 d . . . . . H5 H 0.4020 0.5606 0.6441 0.021 Uiso 1 1 calc R . . . . C6 C 0.5841(2) 0.5537(2) 0.61907(17) 0.0176(4) Uani 1 1 d . . . . . C7 C 0.2880(2) 0.77184(19) 0.85071(17) 0.0139(4) Uani 1 1 d . . . . . C8 C -0.0030(2) 0.09086(19) 0.59755(18) 0.0175(4) Uani 1 1 d . . . . . H8 H -0.0052 0.1537 0.6647 0.021 Uiso 1 1 calc R . . . . C9 C 0.0234(2) -0.0282(2) 0.60684(18) 0.0173(4) Uani 1 1 d . . . . . C10 C -0.0313(2) 0.3876(2) 0.82730(19) 0.0207(4) Uani 1 1 d . . . . . H10 H -0.1179 0.3702 0.7661 0.025 Uiso 1 1 calc R . . . . N3 N 0.4760(3) 0.1523(2) 0.4537(2) 0.0402(5) Uani 1 1 d . . . . . C11 C 0.3962(2) 0.89084(19) 0.92804(16) 0.0137(4) Uani 1 1 d . . . . . C12 C 0.3636(2) 0.9983(2) 0.99486(17) 0.0155(4) Uani 1 1 d . . . . . H12A H 0.2714 0.9970 0.9913 0.019 Uiso 0.110(5) 1 calc R . P A 2 C13 C 0.3703(2) 0.4229(2) 0.7954(2) 0.0245(5) Uani 1 1 d . . . . . H13 H 0.4265 0.5076 0.8194 0.029 Uiso 1 1 calc R . . . . C14 C 0.5322(2) 0.89356(19) 0.93387(17) 0.0158(4) Uani 1 1 d . . . . . H14 H 0.5535 0.8204 0.8885 0.019 Uiso 0.890(5) 1 calc R . P A 1 C15 C -0.1210(3) 0.1983(3) 0.8714(3) 0.0401(7) Uani 1 1 d . . . . . H15A H -0.1482 0.2097 0.9408 0.060 Uiso 1 1 calc GR . . . . H15B H -0.0869 0.1182 0.8567 0.060 Uiso 1 1 calc GR . . . . H15C H -0.2008 0.1927 0.8027 0.060 Uiso 1 1 calc GR . . . . O10 O 0.6063(3) 0.2237(3) 0.6482(2) 0.0756(8) Uani 1 1 d . . . . . C16 C 0.1145(3) 0.3282(3) 0.9884(3) 0.0518(8) Uani 1 1 d . . . . . H16A H 0.1804 0.4032 0.9925 0.078 Uiso 1 1 calc GR . . . . H16B H 0.1528 0.2505 0.9755 0.078 Uiso 1 1 calc GR . . . . H16C H 0.0966 0.3444 1.0625 0.078 Uiso 1 1 calc GR . . . . C17 C 0.3528(3) 0.2008(3) 0.7969(3) 0.0472(7) Uani 1 1 d . . . . . H17A H 0.3360 0.1837 0.8652 0.071 Uiso 1 1 calc GR . . . . H17B H 0.4061 0.1407 0.7687 0.071 Uiso 1 1 calc GR . . . . H17C H 0.2646 0.1882 0.7339 0.071 Uiso 1 1 calc GR . . . . C18 C 0.5755(3) 0.3633(3) 0.9009(3) 0.0487(8) Uani 1 1 d . . . . . H18A H 0.6231 0.3096 0.8578 0.073 Uiso 1 1 calc GR . . . . H18B H 0.5880 0.3460 0.9760 0.073 Uiso 1 1 calc GR . . . . H18C H 0.6139 0.4553 0.9158 0.073 Uiso 1 1 calc GR . . . . C1A C 0.5941(6) 0.1930(5) 0.5452(5) 0.0503(14) Uani 0.649(6) 1 d . . P B 1 H1AA H 0.6765 0.1985 0.5279 0.060 Uiso 0.649(6) 1 calc R . P B 1 C2A C 0.4693(7) 0.1129(6) 0.3336(5) 0.0602(17) Uani 0.649(6) 1 d . . P B 1 H2AA H 0.5621 0.1332 0.3309 0.090 Uiso 0.649(6) 1 calc GR . P B 1 H2AB H 0.4102 0.1595 0.2892 0.090 Uiso 0.649(6) 1 calc GR . P B 1 H2AC H 0.4313 0.0192 0.2985 0.090 Uiso 0.649(6) 1 calc GR . P B 1 C3A C 0.3455(6) 0.1391(6) 0.4749(6) 0.0592(16) Uani 0.649(6) 1 d . . P B 1 H3AA H 0.3034 0.0468 0.4539 0.089 Uiso 0.649(6) 1 calc GR . P B 1 H3AB H 0.2831 0.1803 0.4266 0.089 Uiso 0.649(6) 1 calc GR . P B 1 H3AC H 0.3626 0.1816 0.5584 0.089 Uiso 0.649(6) 1 calc GR . P B 1 C1B C 0.4961(13) 0.2021(12) 0.5664(11) 0.063(3) Uani 0.351(6) 1 d . . P B 2 H1BA H 0.4193 0.2231 0.5864 0.076 Uiso 0.351(6) 1 calc R . P B 2 C2B C 0.5984(13) 0.1424(12) 0.4172(11) 0.068(3) Uani 0.351(6) 1 d . . P B 2 H2BA H 0.6815 0.1967 0.4820 0.101 Uiso 0.351(6) 1 calc GR . P B 2 H2BB H 0.5867 0.1724 0.3480 0.101 Uiso 0.351(6) 1 calc GR . P B 2 H2BC H 0.6075 0.0518 0.3976 0.101 Uiso 0.351(6) 1 calc GR . P B 2 C3B C 0.3435(13) 0.1200(12) 0.3586(12) 0.085(5) Uani 0.351(6) 1 d . . P B 2 H3BA H 0.2725 0.1419 0.3914 0.127 Uiso 0.351(6) 1 calc GR . P B 2 H3BB H 0.3201 0.0268 0.3161 0.127 Uiso 0.351(6) 1 calc GR . P B 2 H3BC H 0.3488 0.1695 0.3041 0.127 Uiso 0.351(6) 1 calc GR . P B 2 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 Tb1 0.00750(4) 0.00714(5) 0.01075(5) 0.00184(3) 0.00081(3) 0.00025(3) O2 0.0174(7) 0.0092(6) 0.0134(6) 0.0008(5) 0.0033(5) -0.0005(5) O3 0.0127(6) 0.0161(7) 0.0218(7) 0.0047(6) 0.0098(6) 0.0039(5) O4 0.0217(7) 0.0097(6) 0.0137(7) 0.0047(5) 0.0012(6) 0.0030(5) O5 0.0299(8) 0.0190(8) 0.0166(7) 0.0066(6) 0.0075(6) 0.0017(6) O6 0.0100(6) 0.0218(7) 0.0170(7) 0.0042(6) 0.0018(5) 0.0033(5) O7 0.0145(7) 0.0199(7) 0.0141(7) 0.0014(6) 0.0032(6) -0.0051(6) O8 0.0152(7) 0.0139(7) 0.0214(7) -0.0020(6) -0.0004(6) -0.0006(6) O9 0.0682(13) 0.0195(8) 0.0145(7) 0.0105(6) 0.0165(8) 0.0225(8) O11 0.0197(7) 0.0237(8) 0.0359(9) 0.0128(7) 0.0028(7) 0.0099(6) O12 0.0109(7) 0.0653(13) 0.0115(7) 0.0013(8) 0.0009(6) 0.0039(8) N1 0.0327(10) 0.0231(10) 0.0210(9) 0.0107(8) 0.0099(8) 0.0057(8) O1A 0.0124(8) 0.0197(9) 0.0261(10) -0.0037(7) 0.0052(7) -0.0012(6) O1B 0.013(6) 0.023(8) 0.043(9) -0.016(6) 0.004(6) 0.009(5) N2 0.0257(10) 0.0334(11) 0.0287(10) 0.0165(9) 0.0061(8) 0.0163(9) C1 0.0154(9) 0.0087(8) 0.0135(9) 0.0036(7) 0.0025(7) 0.0019(7) C2 0.0080(8) 0.0126(9) 0.0188(9) 0.0047(7) 0.0043(7) 0.0032(7) C3 0.0076(8) 0.0175(9) 0.0147(9) 0.0051(7) 0.0028(7) 0.0030(7) C4 0.0100(8) 0.0087(8) 0.0151(9) 0.0029(7) 0.0018(7) -0.0003(7) C5 0.0113(9) 0.0269(11) 0.0129(9) 0.0036(8) 0.0058(7) 0.0037(8) C6 0.0108(9) 0.0278(11) 0.0115(9) 0.0039(8) 0.0022(7) 0.0026(8) C7 0.0147(9) 0.0112(9) 0.0111(9) 0.0040(7) -0.0011(7) -0.0005(7) C8 0.0276(10) 0.0110(9) 0.0123(9) 0.0023(7) 0.0053(8) 0.0059(8) C9 0.0260(10) 0.0138(9) 0.0126(9) 0.0057(8) 0.0058(8) 0.0057(8) C10 0.0269(11) 0.0229(11) 0.0159(10) 0.0082(8) 0.0099(9) 0.0071(9) N3 0.0436(13) 0.0363(13) 0.0386(13) 0.0149(11) 0.0116(11) 0.0013(11) C11 0.0136(8) 0.0121(9) 0.0105(8) 0.0020(7) 0.0005(7) -0.0019(7) C12 0.0118(8) 0.0173(10) 0.0150(9) 0.0045(8) 0.0029(7) 0.0004(7) C13 0.0223(10) 0.0251(11) 0.0271(11) 0.0110(9) 0.0069(9) 0.0077(9) C14 0.0163(9) 0.0127(9) 0.0138(9) 0.0005(7) 0.0026(8) 0.0011(7) C15 0.0479(16) 0.0359(15) 0.0486(17) 0.0244(13) 0.0261(14) 0.0052(13) O10 0.081(2) 0.094(2) 0.0407(14) 0.0200(14) 0.0036(14) 0.0262(17) C16 0.0535(19) 0.0515(19) 0.0417(17) 0.0289(15) -0.0057(15) 0.0087(15) C17 0.0530(18) 0.0323(15) 0.0519(18) 0.0209(14) 0.0040(15) 0.0146(13) C18 0.0354(15) 0.057(2) 0.0472(18) 0.0194(15) -0.0008(13) 0.0212(14) C1A 0.047(3) 0.047(3) 0.056(3) 0.019(2) 0.015(3) 0.009(2) C2A 0.088(5) 0.051(3) 0.041(3) 0.014(2) 0.025(3) 0.009(3) C3A 0.045(3) 0.062(4) 0.074(4) 0.030(3) 0.021(3) 0.004(3) C1B 0.074(8) 0.075(8) 0.074(8) 0.049(7) 0.042(7) 0.036(6) C2B 0.073(8) 0.066(7) 0.076(8) 0.020(6) 0.040(7) 0.027(6) C3B 0.068(8) 0.059(7) 0.084(9) 0.031(7) -0.023(7) -0.027(6) _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 Tb1 O2 2.3313(14) . ? Tb1 O3 2.3084(14) . ? Tb1 O4 2.3783(14) 2_566 ? Tb1 O5 2.3783(15) . ? Tb1 O6 2.3869(14) 2_566 ? Tb1 O7 2.5742(15) . ? Tb1 O8 2.3849(14) . ? Tb1 O11 2.4183(15) . ? Tb1 C2 3.0213(19) 2_566 ? Tb1 C7 2.8432(19) . ? O2 C4 1.258(2) . ? O3 C2 1.262(2) . ? O4 Tb1 2.3783(14) 2_566 ? O4 C4 1.270(2) . ? O5 C10 1.250(3) . ? O6 Tb1 2.3869(14) 2_566 ? O6 C2 1.272(2) . ? O7 C7 1.269(2) . ? O8 C7 1.264(2) . ? O9 H9 0.8400 . ? O9 C9 1.363(2) . ? O11 C13 1.228(3) . ? O12 H12 0.8400 . ? O12 C6 1.364(2) . ? N1 C10 1.316(3) . ? N1 C15 1.455(3) . ? N1 C16 1.447(3) . ? O1A H1A 0.8400 . ? O1A C12 1.363(2) . ? O1B H1B 0.8400 . ? O1B C14 1.406(13) . ? N2 C13 1.324(3) . ? N2 C17 1.433(4) . ? N2 C18 1.467(3) . ? C1 C4 1.490(3) . ? C1 C8 1.388(3) . ? C1 C9 1.405(3) 2_556 ? C2 Tb1 3.0213(18) 2_566 ? C2 C3 1.486(2) . ? C3 C5 1.392(3) . ? C3 C6 1.402(3) 2_666 ? C5 H5 0.9500 . ? C5 C6 1.387(3) . ? C6 C3 1.402(3) 2_666 ? C7 C11 1.493(3) . ? C8 H8 0.9500 . ? C8 C9 1.386(3) . ? C9 C1 1.405(3) 2_556 ? C10 H10 0.9500 . ? N3 C1A 1.332(6) . ? N3 C2A 1.434(6) . ? N3 C3A 1.466(6) . ? N3 C1B 1.317(12) . ? N3 C2B 1.493(11) . ? N3 C3B 1.456(11) . ? C11 C12 1.404(3) . ? C11 C14 1.398(3) . ? C12 H12A 0.9500 . ? C12 C14 1.387(3) 2_677 ? C13 H13 0.9500 . ? C14 C12 1.388(3) 2_677 ? C14 H14 0.9500 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? O10 C1A 1.211(6) . ? O10 C1B 1.233(13) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C1A H1AA 0.9500 . ? C2A H2AA 0.9800 . ? C2A H2AB 0.9800 . ? C2A H2AC 0.9800 . ? C3A H3AA 0.9800 . ? C3A H3AB 0.9800 . ? C3A H3AC 0.9800 . ? C1B H1BA 0.9500 . ? C2B H2BA 0.9800 . ? C2B H2BB 0.9800 . ? C2B H2BC 0.9800 . ? C3B H3BA 0.9800 . ? C3B H3BB 0.9800 . ? C3B H3BC 0.9800 . ? 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 O2 Tb1 O4 126.69(5) . 2_566 ? O2 Tb1 O5 78.25(5) . . ? O2 Tb1 O6 78.69(5) . 2_566 ? O2 Tb1 O7 151.35(5) . . ? O2 Tb1 O8 146.07(5) . . ? O2 Tb1 O11 74.04(5) . . ? O2 Tb1 C2 67.36(5) . 2_566 ? O2 Tb1 C7 163.41(5) . . ? O3 Tb1 O2 77.34(5) . . ? O3 Tb1 O4 75.84(5) . 2_566 ? O3 Tb1 O5 146.03(5) . . ? O3 Tb1 O6 122.28(5) . 2_566 ? O3 Tb1 O7 131.17(5) . . ? O3 Tb1 O8 88.77(5) . . ? O3 Tb1 O11 78.29(6) . . ? O3 Tb1 C2 98.80(5) . 2_566 ? O3 Tb1 C7 109.95(5) . . ? O4 Tb1 O5 138.11(5) 2_566 . ? O4 Tb1 O6 78.15(5) 2_566 2_566 ? O4 Tb1 O7 68.30(5) 2_566 . ? O4 Tb1 O8 77.78(5) 2_566 . ? O4 Tb1 O11 140.94(5) 2_566 . ? O4 Tb1 C2 72.38(5) 2_566 2_566 ? O4 Tb1 C7 69.90(5) 2_566 . ? O5 Tb1 O6 74.90(5) . 2_566 ? O5 Tb1 O7 76.54(5) . . ? O5 Tb1 O8 98.67(5) . . ? O5 Tb1 O11 72.51(6) . . ? O5 Tb1 C2 93.19(5) . 2_566 ? O5 Tb1 C7 88.57(5) . . ? O6 Tb1 O7 81.79(5) 2_566 . ? O6 Tb1 O11 140.88(5) 2_566 . ? O6 Tb1 C2 23.70(5) 2_566 2_566 ? O6 Tb1 C7 107.78(5) 2_566 . ? O7 Tb1 C2 100.65(5) . 2_566 ? O7 Tb1 C7 26.51(5) . . ? O8 Tb1 O6 133.70(5) . 2_566 ? O8 Tb1 O7 52.61(5) . . ? O8 Tb1 O11 72.88(5) . . ? O8 Tb1 C2 146.22(5) . 2_566 ? O8 Tb1 C7 26.16(5) . . ? O11 Tb1 O7 110.52(5) . . ? O11 Tb1 C2 140.87(5) . 2_566 ? O11 Tb1 C7 92.51(6) . . ? C7 Tb1 C2 124.09(5) . 2_566 ? C4 O2 Tb1 132.76(12) . . ? C2 O3 Tb1 171.24(13) . . ? C4 O4 Tb1 138.29(12) . 2_566 ? C10 O5 Tb1 123.76(14) . . ? C2 O6 Tb1 107.36(12) . 2_566 ? C7 O7 Tb1 88.65(11) . . ? C7 O8 Tb1 97.59(12) . . ? C9 O9 H9 109.5 . . ? C13 O11 Tb1 134.70(15) . . ? C6 O12 H12 109.5 . . ? C10 N1 C15 121.6(2) . . ? C10 N1 C16 121.9(2) . . ? C16 N1 C15 116.5(2) . . ? C12 O1A H1A 109.5 . . ? C14 O1B H1B 109.5 . . ? C13 N2 C17 121.9(2) . . ? C13 N2 C18 119.6(2) . . ? C17 N2 C18 118.4(2) . . ? C8 C1 C4 118.65(17) . . ? C8 C1 C9 119.40(18) . 2_556 ? C9 C1 C4 121.93(17) 2_556 . ? O3 C2 Tb1 73.34(10) . 2_566 ? O3 C2 O6 121.36(17) . . ? O3 C2 C3 120.09(18) . . ? O6 C2 Tb1 48.94(9) . 2_566 ? O6 C2 C3 118.55(17) . . ? C3 C2 Tb1 163.65(14) . 2_566 ? C5 C3 C2 119.03(17) . . ? C5 C3 C6 119.84(17) . 2_666 ? C6 C3 C2 121.13(17) 2_666 . ? O2 C4 O4 124.76(18) . . ? O2 C4 C1 118.14(17) . . ? O4 C4 C1 117.10(17) . . ? C3 C5 H5 119.5 . . ? C6 C5 C3 121.10(18) . . ? C6 C5 H5 119.5 . . ? O12 C6 C3 123.29(17) . 2_666 ? O12 C6 C5 117.65(18) . . ? C5 C6 C3 119.06(18) . 2_666 ? O7 C7 Tb1 64.84(10) . . ? O7 C7 C11 120.23(17) . . ? O8 C7 Tb1 56.25(10) . . ? O8 C7 O7 120.90(17) . . ? O8 C7 C11 118.87(17) . . ? C11 C7 Tb1 173.24(14) . . ? C1 C8 H8 119.1 . . ? C9 C8 C1 121.81(18) . . ? C9 C8 H8 119.1 . . ? O9 C9 C1 123.48(18) . 2_556 ? O9 C9 C8 117.72(18) . . ? C8 C9 C1 118.80(18) . 2_556 ? O5 C10 N1 124.5(2) . . ? O5 C10 H10 117.8 . . ? N1 C10 H10 117.8 . . ? C1A N3 C2A 123.1(4) . . ? C1A N3 C3A 119.4(4) . . ? C2A N3 C3A 117.4(4) . . ? C1B N3 C2B 118.6(8) . . ? C1B N3 C3B 124.9(9) . . ? C3B N3 C2B 116.0(9) . . ? C12 C11 C7 121.15(17) . . ? C14 C11 C7 118.81(17) . . ? C14 C11 C12 120.04(17) . . ? O1A C12 C11 124.08(18) . . ? O1A C12 C14 116.80(18) . 2_677 ? C11 C12 H12A 120.4 . . ? C14 C12 C11 119.11(18) 2_677 . ? C14 C12 H12A 120.4 2_677 . ? O11 C13 N2 124.5(2) . . ? O11 C13 H13 117.8 . . ? N2 C13 H13 117.8 . . ? C11 C14 O1B 132.7(6) . . ? C11 C14 H14 119.6 . . ? C12 C14 O1B 106.4(6) 2_677 . ? C12 C14 C11 120.85(18) 2_677 . ? C12 C14 H14 119.6 2_677 . ? N1 C15 H15A 109.5 . . ? N1 C15 H15B 109.5 . . ? N1 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N1 C16 H16A 109.5 . . ? N1 C16 H16B 109.5 . . ? N1 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N2 C17 H17A 109.5 . . ? N2 C17 H17B 109.5 . . ? N2 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N2 C18 H18A 109.5 . . ? N2 C18 H18B 109.5 . . ? N2 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N3 C1A H1AA 116.9 . . ? O10 C1A N3 126.2(5) . . ? O10 C1A H1AA 116.9 . . ? N3 C2A H2AA 109.5 . . ? N3 C2A H2AB 109.5 . . ? N3 C2A H2AC 109.5 . . ? H2AA C2A H2AB 109.5 . . ? H2AA C2A H2AC 109.5 . . ? H2AB C2A H2AC 109.5 . . ? N3 C3A H3AA 109.5 . . ? N3 C3A H3AB 109.5 . . ? N3 C3A H3AC 109.5 . . ? H3AA C3A H3AB 109.5 . . ? H3AA C3A H3AC 109.5 . . ? H3AB C3A H3AC 109.5 . . ? N3 C1B H1BA 117.2 . . ? O10 C1B N3 125.6(9) . . ? O10 C1B H1BA 117.2 . . ? N3 C2B H2BA 109.5 . . ? N3 C2B H2BB 109.5 . . ? N3 C2B H2BC 109.5 . . ? H2BA C2B H2BB 109.5 . . ? H2BA C2B H2BC 109.5 . . ? H2BB C2B H2BC 109.5 . . ? N3 C3B H3BA 109.5 . . ? N3 C3B H3BB 109.5 . . ? N3 C3B H3BC 109.5 . . ? H3BA C3B H3BB 109.5 . . ? H3BA C3B H3BC 109.5 . . ? H3BB C3B H3BC 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 Tb1 O2 C4 O4 -53.0(3) . . . . ? Tb1 O2 C4 C1 126.60(16) . . . . ? Tb1 O4 C4 O2 13.6(3) 2_566 . . . ? Tb1 O4 C4 C1 -165.96(13) 2_566 . . . ? Tb1 O5 C10 N1 140.54(18) . . . . ? Tb1 O6 C2 O3 12.6(2) 2_566 . . . ? Tb1 O6 C2 C3 -167.10(14) 2_566 . . . ? Tb1 O7 C7 O8 -4.85(19) . . . . ? Tb1 O7 C7 C11 174.94(16) . . . . ? Tb1 O8 C7 O7 5.3(2) . . . . ? Tb1 O8 C7 C11 -174.51(15) . . . . ? Tb1 O11 C13 N2 166.08(17) . . . . ? Tb1 C2 C3 C5 137.5(4) 2_566 . . . ? Tb1 C2 C3 C6 -42.1(6) 2_566 . . 2_666 ? O3 C2 C3 C5 -5.5(3) . . . . ? O3 C2 C3 C6 174.92(19) . . . 2_666 ? O6 C2 C3 C5 174.19(19) . . . . ? O6 C2 C3 C6 -5.4(3) . . . 2_666 ? O7 C7 C11 C12 -4.2(3) . . . . ? O7 C7 C11 C14 175.25(18) . . . . ? O8 C7 C11 C12 175.55(19) . . . . ? O8 C7 C11 C14 -5.0(3) . . . . ? C1 C8 C9 O9 180.0(2) . . . . ? C1 C8 C9 C1 -0.2(3) . . . 2_556 ? C2 C3 C5 C6 179.3(2) . . . . ? C3 C5 C6 O12 -179.6(2) . . . . ? C3 C5 C6 C3 1.1(4) . . . 2_666 ? C4 C1 C8 C9 -178.06(19) . . . . ? C6 C3 C5 C6 -1.1(4) 2_666 . . . ? C7 C11 C12 O1A -1.9(3) . . . . ? C7 C11 C12 C14 179.54(18) . . . 2_677 ? C7 C11 C14 O1B -2.6(11) . . . . ? C7 C11 C14 C12 -179.56(18) . . . 2_677 ? C8 C1 C4 O2 6.0(3) . . . . ? C8 C1 C4 O4 -174.34(18) . . . . ? C9 C1 C4 O2 -172.16(18) 2_556 . . . ? C9 C1 C4 O4 7.5(3) 2_556 . . . ? C9 C1 C8 C9 0.2(4) 2_556 . . . ? C12 C11 C14 O1B 176.9(11) . . . . ? C12 C11 C14 C12 -0.1(3) . . . 2_677 ? C14 C11 C12 O1A 178.6(2) . . . . ? C14 C11 C12 C14 0.1(3) . . . 2_677 ? C15 N1 C10 O5 179.7(2) . . . . ? C16 N1 C10 O5 1.1(4) . . . . ? C17 N2 C13 O11 1.2(4) . . . . ? C18 N2 C13 O11 178.2(2) . . . . ? C2A N3 C1A O10 -177.7(5) . . . . ? C3A N3 C1A O10 -1.3(7) . . . . ? C2B N3 C1B O10 -11.9(14) . . . . ? C3B N3 C1B O10 176.1(9) . . . . ? _shelx_res_file ; sion1h2o_2.res created by SHELXL-2014/7 TITL Sion1H2O_2_a.res in P-1 REM Old TITL Sion1H2O_2 in P1 REM SHELXT solution in P-1 REM R1 0.056, Rweak 0.011, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C22 N2 O11 Tb CELL 0.71073 10.4608 10.9006 12.5293 104.61 107.84 97.204 ZERR 2 0.0008 0.001 0.001 0.005 0.004 0.004 LATT 1 SFAC C H N O Tb UNIT 42 54 6 24 2 ISOR 0.001 0.02 O1B L.S. 40 PLAN 20 TEMP -123.43 BOND $H LIST 6 MORE -1 CONF fmap 2 acta 52 OMIT -1 0 1 OMIT 0 -1 1 OMIT -1 1 0 REM REM REM WGHT 0.018600 0.888600 FVAR 0.16276 0.64874 0.88974 TB1 5 0.095239 0.546475 0.682520 11.00000 0.00750 0.00714 = 0.01075 0.00184 0.00081 0.00025 O2 4 -0.035224 0.334850 0.586690 11.00000 0.01737 0.00922 = 0.01339 0.00076 0.00326 -0.00047 O3 4 0.154920 0.486170 0.517048 11.00000 0.01271 0.01614 = 0.02176 0.00467 0.00984 0.00388 O4 4 -0.081577 0.273291 0.391722 11.00000 0.02168 0.00974 = 0.01372 0.00472 0.00123 0.00298 O5 4 0.057370 0.484064 0.840965 11.00000 0.02989 0.01897 = 0.01663 0.00663 0.00753 0.00166 O6 4 0.129986 0.423307 0.328453 11.00000 0.01003 0.02176 = 0.01703 0.00421 0.00176 0.00326 O7 4 0.165408 0.763038 0.849651 11.00000 0.01448 0.01993 = 0.01407 0.00137 0.00320 -0.00506 O8 4 0.320576 0.680800 0.786483 11.00000 0.01523 0.01393 = 0.02143 -0.00200 -0.00035 -0.00055 O9 4 0.044973 -0.048999 0.713136 11.00000 0.06816 0.01953 = 0.01445 0.01048 0.01653 0.02248 AFIX 147 H9 2 0.064080 -0.122172 0.709555 11.00000 -1.50000 AFIX 0 O11 4 0.248956 0.405460 0.733932 11.00000 0.01968 0.02368 = 0.03594 0.01280 0.00283 0.00988 O12 4 0.660095 0.606703 0.736182 11.00000 0.01092 0.06527 = 0.01145 0.00131 0.00089 0.00392 AFIX 147 H12 2 0.743538 0.607747 0.746730 11.00000 -1.50000 AFIX 0 N1 3 -0.012892 0.308602 0.891853 11.00000 0.03273 0.02307 = 0.02100 0.01073 0.00986 0.00575 PART 1 O1A 4 0.233750 1.005309 0.992865 31.00000 0.01237 0.01971 = 0.02610 -0.00371 0.00517 -0.00123 AFIX 147 H1A 2 0.177917 0.937326 0.944490 31.00000 -1.50000 AFIX 0 PART 0 PART 2 O1B 4 0.595457 0.800868 0.882268 -31.00000 0.01266 0.02300 = 0.04269 -0.01591 0.00430 0.00862 AFIX 83 H1B 2 0.535542 0.733447 0.838187 -31.00000 -1.50000 AFIX 0 PART 0 N2 3 0.428254 0.331869 0.830404 11.00000 0.02566 0.03342 = 0.02875 0.01650 0.00614 0.01634 C1 1 -0.026208 0.120819 0.492870 11.00000 0.01545 0.00871 = 0.01345 0.00357 0.00245 0.00187 C2 1 0.205878 0.462657 0.436859 11.00000 0.00800 0.01260 = 0.01878 0.00466 0.00427 0.00320 C3 1 0.357459 0.481437 0.467971 11.00000 0.00764 0.01747 = 0.01467 0.00506 0.00281 0.00300 C4 1 -0.049411 0.252479 0.490862 11.00000 0.00999 0.00874 = 0.01512 0.00287 0.00180 -0.00026 C5 1 0.442120 0.535603 0.585657 11.00000 0.01133 0.02687 = 0.01293 0.00362 0.00577 0.00366 AFIX 43 H5 2 0.402006 0.560614 0.644082 11.00000 -1.20000 AFIX 0 C6 1 0.584092 0.553680 0.619069 11.00000 0.01077 0.02777 = 0.01146 0.00393 0.00221 0.00260 C7 1 0.287980 0.771838 0.850711 11.00000 0.01469 0.01116 = 0.01108 0.00402 -0.00108 -0.00051 C8 1 -0.002986 0.090862 0.597550 11.00000 0.02755 0.01099 = 0.01229 0.00228 0.00530 0.00590 AFIX 43 H8 2 -0.005242 0.153700 0.664665 11.00000 -1.20000 AFIX 0 C9 1 0.023393 -0.028179 0.606843 11.00000 0.02597 0.01384 = 0.01263 0.00567 0.00581 0.00573 C10 1 -0.031320 0.387627 0.827304 11.00000 0.02688 0.02293 = 0.01590 0.00821 0.00992 0.00710 AFIX 43 H10 2 -0.117947 0.370207 0.766135 11.00000 -1.20000 AFIX 0 N3 3 0.476010 0.152264 0.453727 11.00000 0.04356 0.03626 = 0.03863 0.01488 0.01159 0.00133 C11 1 0.396234 0.890844 0.928039 11.00000 0.01358 0.01207 = 0.01055 0.00201 0.00047 -0.00194 C12 1 0.363598 0.998312 0.994863 11.00000 0.01178 0.01730 = 0.01501 0.00450 0.00291 0.00042 PART 2 AFIX 43 H12A 2 0.271402 0.997029 0.991340 -31.00000 -1.20000 AFIX 0 PART 0 C13 1 0.370316 0.422945 0.795351 11.00000 0.02228 0.02512 = 0.02711 0.01101 0.00690 0.00770 AFIX 43 H13 2 0.426492 0.507572 0.819370 11.00000 -1.20000 AFIX 0 C14 1 0.532197 0.893565 0.933874 11.00000 0.01631 0.01269 = 0.01376 0.00048 0.00256 0.00114 PART 1 AFIX 43 H14 2 0.553534 0.820444 0.888463 31.00000 -1.20000 AFIX 0 PART 0 C15 1 -0.121034 0.198323 0.871366 11.00000 0.04794 0.03592 = 0.04862 0.02435 0.02610 0.00520 AFIX 137 H15A 2 -0.148236 0.209720 0.940849 11.00000 -1.50000 H15B 2 -0.086935 0.118238 0.856717 11.00000 -1.50000 H15C 2 -0.200787 0.192718 0.802730 11.00000 -1.50000 AFIX 0 O10 4 0.606318 0.223696 0.648236 11.00000 0.08076 0.09406 = 0.04065 0.02000 0.00361 0.02620 C16 1 0.114510 0.328247 0.988368 11.00000 0.05348 0.05152 = 0.04172 0.02888 -0.00572 0.00874 AFIX 137 H16A 2 0.180403 0.403172 0.992506 11.00000 -1.50000 H16B 2 0.152800 0.250504 0.975488 11.00000 -1.50000 H16C 2 0.096594 0.344368 1.062462 11.00000 -1.50000 AFIX 0 C17 1 0.352781 0.200764 0.796901 11.00000 0.05303 0.03229 = 0.05193 0.02088 0.00400 0.01459 AFIX 137 H17A 2 0.336032 0.183713 0.865155 11.00000 -1.50000 H17B 2 0.406121 0.140713 0.768702 11.00000 -1.50000 H17C 2 0.264571 0.188201 0.733932 11.00000 -1.50000 AFIX 0 C18 1 0.575543 0.363276 0.900855 11.00000 0.03544 0.05739 = 0.04716 0.01945 -0.00075 0.02115 AFIX 137 H18A 2 0.623145 0.309555 0.857788 11.00000 -1.50000 H18B 2 0.587996 0.345952 0.976026 11.00000 -1.50000 H18C 2 0.613877 0.455300 0.915814 11.00000 -1.50000 AFIX 0 PART 1 C1A 1 0.594074 0.192994 0.545185 21.00000 0.04740 0.04699 = 0.05560 0.01922 0.01464 0.00923 AFIX 43 H1AA 2 0.676525 0.198471 0.527896 21.00000 -1.20000 AFIX 0 C2A 1 0.469347 0.112943 0.333580 21.00000 0.08835 0.05143 = 0.04055 0.01428 0.02457 0.00925 AFIX 137 H2AA 2 0.562068 0.133243 0.330935 21.00000 -1.50000 H2AB 2 0.410169 0.159534 0.289228 21.00000 -1.50000 H2AC 2 0.431252 0.019188 0.298489 21.00000 -1.50000 AFIX 0 C3A 1 0.345475 0.139141 0.474919 21.00000 0.04534 0.06201 = 0.07353 0.02977 0.02146 0.00374 AFIX 137 H3AA 2 0.303363 0.046807 0.453882 21.00000 -1.50000 H3AB 2 0.283149 0.180268 0.426641 21.00000 -1.50000 H3AC 2 0.362627 0.181574 0.558404 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C1B 1 0.496147 0.202053 0.566426 -21.00000 0.07372 0.07514 = 0.07399 0.04934 0.04250 0.03601 AFIX 43 H1BA 2 0.419252 0.223075 0.586371 -21.00000 -1.20000 AFIX 0 C2B 1 0.598431 0.142444 0.417203 -21.00000 0.07251 0.06628 = 0.07613 0.01962 0.03994 0.02703 AFIX 137 H2BA 2 0.681475 0.196711 0.482001 -21.00000 -1.50000 H2BB 2 0.586699 0.172361 0.348013 -21.00000 -1.50000 H2BC 2 0.607465 0.051817 0.397625 -21.00000 -1.50000 AFIX 0 C3B 1 0.343536 0.119982 0.358550 -21.00000 0.06802 0.05914 = 0.08387 0.03096 -0.02325 -0.02686 AFIX 137 H3BA 2 0.272507 0.141933 0.391357 -21.00000 -1.50000 H3BB 2 0.320143 0.026775 0.316089 -21.00000 -1.50000 H3BC 2 0.348789 0.169509 0.304141 -21.00000 -1.50000 AFIX 0 HKLF 4 REM Sion1H2O_2_a.res in P-1 REM R1 = 0.0180 for 5942 Fo > 4sig(Fo) and 0.0211 for all 6365 data REM 383 parameters refined using 6 restraints END WGHT 0.0185 0.8933 REM Highest difference peak 0.701, deepest hole -1.062, 1-sigma level 0.092 Q1 1 0.1838 0.6589 0.7322 11.00000 0.05 0.70 Q2 1 0.0128 0.4333 0.6350 11.00000 0.05 0.69 Q3 1 0.7132 0.3587 0.9525 11.00000 0.05 0.69 Q4 1 0.2941 0.3368 0.7641 11.00000 0.05 0.51 Q5 1 0.1582 0.6788 0.7782 11.00000 0.05 0.51 Q6 1 0.1239 0.6421 0.7298 11.00000 0.05 0.50 Q7 1 0.0601 0.5944 0.6172 11.00000 0.05 0.46 Q8 1 0.0089 0.6140 0.6458 11.00000 0.05 0.44 Q9 1 0.3509 0.8256 0.9016 11.00000 0.05 0.44 Q10 1 0.2760 0.4743 0.7812 11.00000 0.05 0.43 Q11 1 0.1964 0.4799 0.7478 11.00000 0.05 0.41 Q12 1 -0.0458 0.1771 0.4882 11.00000 0.05 0.41 Q13 1 -0.0171 0.3907 0.4311 11.00000 0.05 0.40 Q14 1 0.3814 0.9288 0.9691 11.00000 0.05 0.39 Q15 1 0.2857 0.4791 0.4496 11.00000 0.05 0.38 Q16 1 0.0329 0.3385 0.6064 11.00000 0.05 0.37 Q17 1 0.4064 0.5116 0.5216 11.00000 0.05 0.37 Q18 1 0.1450 0.7414 0.7331 11.00000 0.05 0.37 Q19 1 0.0273 0.0342 0.6038 11.00000 0.05 0.35 Q20 1 0.4654 0.8766 0.9424 11.00000 0.05 0.35 ; _shelx_res_checksum 97325 _shelx_hkl_file ; -2 0 0 396.32 12.59 -2 0 0 404.21 12.61 -2 0 0 405.46 12.69 2 0 0 391.56 12.58 2 0 0 414.04 12.69 2 0 0 415.07 12.64 -3 0 0 39.69 1.48 -3 0 0 40.90 1.69 -3 0 0 40.91 1.55 3 0 0 41.09 1.54 3 0 0 41.37 1.67 3 0 0 40.74 1.61 3 0 0 40.53 1.49 -4 0 0 264.75 8.47 -4 0 0 264.84 8.74 -4 0 0 265.52 8.55 4 0 0 271.68 8.65 4 0 0 268.12 8.72 4 0 0 263.20 8.54 4 0 0 261.04 8.46 -5 0 0 93.84 3.41 -5 0 0 95.27 3.66 5 0 0 95.27 3.60 5 0 0 94.84 3.53 5 0 0 95.18 3.31 5 0 0 93.77 3.39 -6 0 0 135.51 4.83 -6 0 0 135.77 5.12 6 0 0 138.64 4.59 6 0 0 143.49 5.03 6 0 0 138.57 4.82 6 0 0 141.70 5.08 6 0 0 130.74 4.70 -7 0 0 33.35 1.71 -7 0 0 33.66 2.07 7 0 0 32.35 1.61 7 0 0 35.40 1.92 7 0 0 34.36 1.48 7 0 0 35.08 1.91 7 0 0 32.59 1.70 -8 0 0 3.18 0.70 -8 0 0 3.07 0.97 8 0 0 3.02 0.84 8 0 0 4.13 0.67 8 0 0 2.37 0.77 8 0 0 2.80 0.65 8 0 0 2.50 0.53 8 0 0 3.97 0.82 -9 0 0 49.23 3.02 -9 0 0 50.77 2.57 9 0 0 54.06 2.20 9 0 0 53.09 2.37 9 0 0 53.85 2.79 9 0 0 50.24 2.48 9 0 0 47.91 2.49 9 0 0 50.40 2.79 -10 0 0 50.26 3.38 -10 0 0 47.83 2.61 10 0 0 45.03 2.80 10 0 0 48.00 2.58 10 0 0 45.42 2.90 10 0 0 52.17 2.43 10 0 0 48.71 2.57 10 0 0 49.61 2.18 -11 0 0 57.44 3.11 -11 0 0 61.84 4.15 11 0 0 59.97 2.56 11 0 0 58.03 3.05 11 0 0 59.75 2.91 11 0 0 56.01 3.38 11 0 0 54.45 3.53 11 0 0 53.70 3.03 -12 0 0 21.25 2.48 -12 0 0 21.05 3.09 12 0 0 20.10 3.04 12 0 0 26.67 1.80 12 0 0 26.63 2.31 12 0 0 25.01 2.81 12 0 0 25.71 2.55 12 0 0 28.25 2.37 13 -1 0 4.51 2.29 13 -1 0 3.91 1.86 13 -1 0 5.00 1.64 -13 1 0 -0.65 2.68 12 -1 0 42.14 3.74 12 -1 0 46.81 3.06 12 -1 0 50.36 3.06 12 -1 0 44.97 3.20 12 -1 0 43.42 2.84 12 -1 0 48.34 2.15 -12 1 0 51.67 4.20 -12 1 0 46.70 3.03 11 -1 0 88.88 4.01 11 -1 0 85.05 3.84 11 -1 0 87.30 4.55 11 -1 0 88.41 4.14 11 -1 0 85.73 3.22 11 -1 0 87.61 3.77 -11 1 0 85.93 3.95 -11 1 0 82.43 4.69 10 -1 0 44.73 3.10 10 -1 0 50.31 2.77 10 -1 0 47.11 2.72 10 -1 0 47.60 2.43 10 -1 0 47.32 2.50 10 -1 0 51.52 2.06 -10 1 0 51.30 2.64 -10 1 0 48.31 3.20 9 -1 0 8.28 1.25 9 -1 0 9.11 1.27 9 -1 0 9.45 0.84 9 -1 0 13.55 1.68 9 -1 0 10.19 1.21 9 -1 0 10.24 1.12 -9 1 0 8.57 1.36 -9 1 0 10.04 1.58 8 -1 0 -0.41 0.33 8 -1 0 -0.26 0.50 8 -1 0 0.19 0.40 8 -1 0 0.31 0.44 8 -1 0 0.00 0.64 -8 1 0 -0.57 0.42 -8 1 0 0.71 0.76 7 -1 0 36.52 2.03 7 -1 0 31.91 1.58 7 -1 0 32.40 1.66 7 -1 0 34.58 1.37 7 -1 0 31.64 1.80 -7 1 0 34.29 2.01 -7 1 0 32.19 1.66 6 -1 0 139.57 4.73 6 -1 0 134.66 4.97 6 -1 0 136.73 4.80 6 -1 0 136.33 4.49 6 -1 0 145.12 5.18 -6 1 0 136.18 5.05 -6 1 0 138.48 4.98 -6 1 0 135.26 4.80 5 -1 0 139.04 4.95 5 -1 0 139.47 5.09 5 -1 0 140.67 4.53 5 -1 0 143.31 4.81 5 -1 0 146.30 4.75 -5 1 0 139.45 4.80 -5 1 0 139.91 5.01 -5 1 0 140.86 4.97 4 -1 0 97.83 3.52 4 -1 0 95.55 3.64 4 -1 0 98.81 3.18 4 -1 0 101.29 3.35 4 -1 0 96.80 3.40 -4 1 0 99.84 3.56 -4 1 0 99.85 3.40 -4 1 0 99.05 3.58 3 -1 0 20.58 0.76 3 -1 0 22.47 1.14 3 -1 0 21.80 0.94 3 -1 0 20.21 0.89 3 -1 0 22.20 1.02 -3 1 0 21.50 0.93 -3 1 0 21.98 1.04 -3 1 0 22.84 1.13 2 -1 0 184.53 5.76 2 -1 0 186.68 5.91 2 -1 0 180.09 5.70 2 -1 0 172.91 5.66 -2 1 0 171.34 5.55 -2 1 0 180.81 5.77 -2 1 0 181.11 5.88 1 -1 0 240.84 7.52 -1 -1 0 117.38 3.77 -1 -1 0 122.36 3.99 -1 -1 0 120.21 3.85 -1 -1 0 118.37 3.73 1 1 0 117.34 3.77 1 1 0 125.31 3.99 1 1 0 119.40 3.85 -2 -1 0 76.88 2.64 -2 -1 0 77.45 2.55 -2 -1 0 78.10 2.81 2 1 0 77.54 2.79 2 1 0 77.52 2.64 2 1 0 78.24 2.55 -3 -1 0 271.60 8.69 -3 -1 0 271.74 8.80 -3 -1 0 279.46 9.02 3 1 0 272.86 8.79 3 1 0 271.99 8.69 3 1 0 284.83 9.01 -4 -1 0 612.93 19.89 -4 -1 0 652.95 20.17 -4 -1 0 642.78 19.77 4 1 0 622.06 19.75 4 1 0 655.07 20.15 4 1 0 615.09 19.86 4 1 0 637.30 19.84 -5 -1 0 333.61 11.15 -5 -1 0 332.22 10.70 -5 -1 0 322.91 10.84 5 1 0 349.31 11.15 5 1 0 338.64 10.70 5 1 0 329.59 10.82 5 1 0 342.47 10.84 -6 -1 0 217.23 7.67 -6 -1 0 212.34 7.30 6 1 0 215.29 7.27 6 1 0 221.91 7.33 6 1 0 220.75 7.61 6 1 0 208.79 7.11 -7 -1 0 15.58 1.21 -7 -1 0 16.18 1.64 7 1 0 15.53 1.03 7 1 0 16.83 1.40 7 1 0 17.48 1.26 7 1 0 14.83 1.05 7 1 0 15.57 1.18 -8 -1 0 4.49 1.13 -8 -1 0 6.09 0.96 8 1 0 5.23 1.18 8 1 0 4.11 0.89 8 1 0 6.91 0.94 8 1 0 5.19 0.78 8 1 0 5.25 0.74 8 1 0 5.15 0.86 -9 -1 0 114.87 5.13 -9 -1 0 110.51 4.47 9 1 0 109.64 4.20 9 1 0 109.18 4.76 9 1 0 112.23 4.39 9 1 0 109.93 4.09 9 1 0 111.07 4.54 9 1 0 112.97 4.22 -10 -1 0 59.75 3.05 -10 -1 0 61.80 3.96 10 1 0 62.48 3.38 10 1 0 61.24 3.22 10 1 0 61.57 2.69 10 1 0 58.13 2.81 10 1 0 59.65 2.99 10 1 0 60.45 2.77 -11 -1 0 29.86 3.65 -11 -1 0 32.92 2.47 11 1 0 35.25 2.86 11 1 0 32.09 2.19 11 1 0 31.58 2.46 11 1 0 36.06 2.23 11 1 0 29.00 2.78 11 1 0 32.27 2.00 -12 -1 0 13.54 1.82 -12 -1 0 8.55 2.66 12 1 0 11.49 1.67 12 1 0 14.47 1.68 12 1 0 10.38 1.81 12 1 0 11.95 1.48 12 1 0 10.52 1.94 12 1 0 12.85 1.83 13 -2 0 25.64 4.12 13 -2 0 25.98 3.14 13 -2 0 27.60 2.91 -13 2 0 26.06 4.25 -13 2 0 26.13 2.94 12 -2 0 50.78 3.08 12 -2 0 54.51 3.29 12 -2 0 54.75 3.03 12 -2 0 49.44 4.05 12 -2 0 52.90 3.36 -12 2 0 44.52 4.11 11 -2 0 86.62 4.65 11 -2 0 84.28 4.04 11 -2 0 85.41 4.08 11 -2 0 86.59 3.75 11 -2 0 85.70 3.80 -11 2 0 84.50 4.58 10 -2 0 14.76 1.41 10 -2 0 17.89 2.25 10 -2 0 14.31 1.56 10 -2 0 12.87 1.80 10 -2 0 11.76 1.43 -10 2 0 15.36 2.16 9 -2 0 4.40 0.85 9 -2 0 4.65 0.81 9 -2 0 3.50 1.04 9 -2 0 4.26 1.07 9 -2 0 4.27 0.87 -9 2 0 4.42 1.18 -9 2 0 4.32 0.87 8 -2 0 35.84 2.34 8 -2 0 34.98 1.79 8 -2 0 31.05 1.28 8 -2 0 32.63 1.86 8 -2 0 31.64 1.66 -8 2 0 33.13 2.09 -8 2 0 31.61 1.74 -8 2 0 28.37 2.07 7 -2 0 80.99 3.62 7 -2 0 79.94 2.66 7 -2 0 75.12 2.99 7 -2 0 79.38 3.10 7 -2 0 80.71 3.26 -7 2 0 77.09 3.37 -7 2 0 82.03 3.44 -7 2 0 77.96 3.08 6 -2 0 249.84 8.43 6 -2 0 268.27 9.00 6 -2 0 259.10 8.37 6 -2 0 254.21 8.60 -6 2 0 251.61 8.67 -6 2 0 255.33 8.45 -6 2 0 258.88 8.78 5 -2 0 21.13 1.09 5 -2 0 19.65 1.13 5 -2 0 21.59 1.04 5 -2 0 19.48 1.40 -5 2 0 18.93 1.23 -5 2 0 20.22 1.39 4 -2 0 0.63 0.28 4 -2 0 0.84 0.24 4 -2 0 1.06 0.30 4 -2 0 0.27 0.42 -4 2 0 0.41 0.36 -4 2 0 0.67 0.34 3 -2 0 20.71 1.00 3 -2 0 20.19 0.88 3 -2 0 21.09 1.25 3 -2 0 21.27 0.96 -3 2 0 20.73 0.72 -3 2 0 21.59 0.97 -3 2 0 22.19 1.26 -3 2 0 21.21 1.03 2 -2 0 94.89 3.58 2 -2 0 103.91 3.34 2 -2 0 99.99 3.35 -2 2 0 102.95 3.38 -2 2 0 92.27 3.57 -2 2 0 100.53 3.37 1 -2 0 141.35 4.84 1 -2 0 159.01 4.97 1 -2 0 143.11 4.74 -1 2 0 139.70 4.75 -1 2 0 138.22 4.86 -1 2 0 153.44 4.96 0 -2 0 295.93 9.12 0 -2 0 273.53 9.20 0 -2 0 294.37 9.01 0 2 0 285.21 9.12 0 2 0 281.76 9.21 0 2 0 286.43 9.01 -1 -2 0 207.11 6.70 -1 -2 0 207.94 6.93 -1 -2 0 229.97 6.53 -1 -2 0 204.68 6.54 1 2 0 205.39 6.53 1 2 0 204.56 6.91 1 2 0 208.54 6.69 -2 -2 0 2.06 0.21 -2 -2 0 2.23 0.24 -2 -2 0 1.21 0.39 -2 -2 0 2.16 0.34 2 2 0 2.24 0.26 2 2 0 1.39 0.34 2 2 0 2.19 0.35 -3 -2 0 154.40 5.04 -3 -2 0 153.12 5.21 -3 -2 0 162.07 5.54 3 2 0 155.61 5.47 3 2 0 155.90 5.04 3 2 0 153.61 5.19 -4 -2 0 232.30 7.86 -4 -2 0 246.28 8.23 -4 -2 0 238.60 7.67 4 2 0 247.75 8.18 4 2 0 234.47 7.82 4 2 0 234.43 7.66 -5 -2 0 162.90 5.86 -5 -2 0 150.44 5.22 -5 -2 0 156.18 5.46 5 2 0 158.22 5.75 5 2 0 156.62 5.23 5 2 0 153.33 5.39 5 2 0 159.19 5.30 -6 -2 0 39.15 1.69 -6 -2 0 37.35 2.32 -6 -2 0 36.52 1.85 6 2 0 38.42 1.77 6 2 0 39.73 1.58 6 2 0 41.40 2.20 6 2 0 37.79 1.68 6 2 0 37.23 1.83 -7 -2 0 21.20 1.47 -7 -2 0 24.59 2.10 7 2 0 21.76 1.71 7 2 0 23.55 1.40 7 2 0 22.16 1.43 7 2 0 20.12 1.26 7 2 0 23.07 1.23 -8 -2 0 108.45 4.53 -8 -2 0 111.66 4.95 8 2 0 109.21 4.08 8 2 0 112.65 4.73 8 2 0 104.97 4.23 8 2 0 111.81 4.25 8 2 0 108.22 4.06 -9 -2 0 122.94 4.98 -9 -2 0 127.85 5.73 9 2 0 125.39 4.45 9 2 0 124.54 4.66 9 2 0 124.06 4.87 9 2 0 127.53 4.68 9 2 0 124.50 4.86 9 2 0 130.59 5.40 -10 -2 0 59.58 3.23 -10 -2 0 65.33 4.24 10 2 0 64.26 3.24 10 2 0 65.70 3.22 10 2 0 67.55 3.73 10 2 0 68.34 2.98 10 2 0 62.13 2.92 10 2 0 66.42 2.76 -11 -2 0 30.37 2.54 -11 -2 0 34.15 4.02 11 2 0 30.44 3.03 11 2 0 29.98 2.04 11 2 0 24.95 2.46 11 2 0 25.45 2.17 11 2 0 30.05 2.63 11 2 0 30.35 2.52 -12 -2 0 -1.92 1.26 -12 -2 0 -6.23 3.77 12 2 0 -0.29 1.21 12 2 0 1.86 1.53 12 2 0 1.99 1.75 12 2 0 -0.42 1.19 13 -3 0 47.68 3.58 13 -3 0 51.10 3.65 13 -3 0 53.65 5.01 13 -3 0 50.66 3.57 -13 3 0 44.33 4.73 -13 3 0 49.14 3.51 12 -3 0 74.42 3.66 12 -3 0 70.52 4.89 12 -3 0 73.70 4.02 12 -3 0 74.65 3.90 12 -3 0 71.67 3.70 -12 3 0 71.05 4.57 -12 3 0 78.40 3.85 11 -3 0 96.31 3.95 11 -3 0 94.99 4.01 11 -3 0 80.88 5.63 11 -3 0 94.68 4.22 11 -3 0 86.68 4.28 -11 3 0 87.35 4.62 -11 3 0 97.06 4.15 10 -3 0 25.34 1.83 10 -3 0 25.87 1.96 10 -3 0 25.67 2.25 10 -3 0 25.08 2.68 10 -3 0 27.12 1.77 -10 3 0 28.74 1.96 -10 3 0 26.31 2.43 9 -3 0 23.22 1.60 9 -3 0 25.10 2.40 9 -3 0 26.62 1.75 9 -3 0 27.02 1.71 9 -3 0 27.72 2.12 -9 3 0 29.25 1.81 -9 3 0 26.60 2.24 -9 3 0 26.90 2.09 8 -3 0 46.66 2.21 8 -3 0 44.77 2.12 8 -3 0 45.71 2.87 8 -3 0 46.95 2.31 -8 3 0 46.62 2.55 -8 3 0 48.52 2.71 -8 3 0 49.34 2.29 7 -3 0 149.24 6.06 7 -3 0 153.76 5.57 7 -3 0 152.75 5.41 7 -3 0 151.68 5.31 -7 3 0 160.49 5.95 -7 3 0 151.86 5.69 -7 3 0 159.63 5.48 6 -3 0 95.06 3.35 6 -3 0 88.24 4.00 6 -3 0 90.80 3.53 6 -3 0 96.08 3.45 -6 3 0 97.26 3.49 -6 3 0 90.29 3.89 -6 3 0 90.07 3.62 5 -3 0 28.27 1.33 5 -3 0 28.80 1.26 5 -3 0 25.43 1.36 5 -3 0 25.70 1.77 -5 3 0 26.29 1.73 -5 3 0 29.21 1.38 -5 3 0 25.58 1.46 4 -3 0 12.33 1.18 4 -3 0 13.86 0.89 4 -3 0 15.10 0.87 4 -3 0 15.05 0.78 -4 3 0 15.26 0.56 -4 3 0 13.72 1.23 -4 3 0 16.20 0.95 -4 3 0 14.20 0.97 3 -3 0 12.23 0.76 3 -3 0 10.81 1.00 -3 3 0 11.88 1.09 -3 3 0 11.35 0.82 -3 3 0 13.61 0.85 2 -3 0 257.98 7.93 2 -3 0 236.51 7.82 2 -3 0 244.06 8.15 -2 3 0 230.44 7.96 -2 3 0 239.89 7.86 -2 3 0 240.85 8.16 1 -3 0 17.13 1.03 1 -3 0 12.60 0.97 1 -3 0 14.51 0.78 -1 3 0 13.50 1.02 -1 3 0 13.82 0.82 -1 3 0 16.29 1.02 0 -3 0 225.78 7.27 0 -3 0 208.89 7.39 0 -3 0 227.46 7.12 0 3 0 217.27 7.42 0 3 0 226.70 7.13 0 3 0 217.47 7.28 -1 -3 0 43.23 1.69 -1 -3 0 42.64 2.02 -1 -3 0 41.76 1.46 -1 -3 0 46.31 1.52 1 3 0 42.19 1.74 1 3 0 42.71 1.52 1 3 0 41.72 1.95 1 3 0 43.79 1.69 -2 -3 0 52.04 2.38 -2 -3 0 52.96 1.79 -2 -3 0 50.06 2.00 2 3 0 53.79 1.71 2 3 0 50.79 1.99 2 3 0 48.46 2.26 -3 -3 0 392.21 12.88 -3 -3 0 421.53 13.33 -3 -3 0 397.63 12.63 -3 -3 0 407.18 12.49 3 3 0 400.68 12.85 3 3 0 394.12 12.62 3 3 0 407.64 13.24 -4 -3 0 345.92 11.62 -4 -3 0 366.43 12.09 -4 -3 0 353.55 11.15 -4 -3 0 352.14 11.35 4 3 0 358.09 11.58 4 3 0 360.71 11.35 4 3 0 373.94 12.03 -5 -3 0 169.31 6.05 -5 -3 0 173.77 6.52 -5 -3 0 173.74 5.53 -5 -3 0 172.35 5.77 5 3 0 169.13 5.97 5 3 0 175.08 5.76 5 3 0 180.27 6.45 -6 -3 0 15.82 1.78 -6 -3 0 15.83 1.25 -6 -3 0 18.33 1.06 6 3 0 17.19 1.55 6 3 0 17.92 1.09 6 3 0 17.05 1.06 6 3 0 16.13 1.21 -7 -3 0 15.85 1.37 -7 -3 0 17.82 2.00 -7 -3 0 19.08 1.15 7 3 0 15.57 0.89 7 3 0 16.44 1.14 7 3 0 15.55 1.14 7 3 0 16.08 1.46 7 3 0 16.80 1.66 -8 -3 0 57.03 3.52 -8 -3 0 55.20 2.80 8 3 0 60.02 2.57 8 3 0 57.63 3.19 8 3 0 56.63 2.71 8 3 0 55.81 2.09 8 3 0 59.88 2.63 -9 -3 0 81.06 3.68 -9 -3 0 73.74 4.39 9 3 0 77.66 3.34 9 3 0 83.06 4.11 9 3 0 77.68 3.24 9 3 0 77.16 3.34 9 3 0 77.48 3.50 -10 -3 0 42.30 1.95 -10 -3 0 35.38 3.84 -10 -3 0 45.20 2.79 10 3 0 41.15 2.45 10 3 0 44.04 3.29 10 3 0 43.02 2.70 10 3 0 43.29 2.54 10 3 0 44.33 2.40 -11 -3 0 8.56 1.29 -11 -3 0 8.00 1.55 11 3 0 8.89 1.37 11 3 0 9.66 1.89 11 3 0 10.32 1.38 11 3 0 10.44 1.73 11 3 0 8.10 1.43 -12 -3 0 13.23 3.31 12 3 0 6.79 2.52 12 3 0 8.28 1.72 12 3 0 9.17 1.81 13 -4 0 49.04 3.70 13 -4 0 53.49 3.91 13 -4 0 58.80 3.82 13 -4 0 58.72 5.39 -13 4 0 51.79 3.70 -13 4 0 48.42 4.72 12 -4 0 59.72 3.70 12 -4 0 58.32 3.32 12 -4 0 60.90 4.80 12 -4 0 60.94 3.30 12 -4 0 59.05 3.44 -12 4 0 57.16 4.11 -12 4 0 61.86 3.48 11 -4 0 37.67 2.90 11 -4 0 37.70 2.37 11 -4 0 39.79 2.56 11 -4 0 33.09 3.65 11 -4 0 39.50 2.47 -11 4 0 43.08 2.66 -11 4 0 36.04 3.03 10 -4 0 -0.61 1.00 10 -4 0 0.44 0.70 10 -4 0 1.94 1.80 10 -4 0 1.55 0.72 10 -4 0 0.32 0.65 -10 4 0 2.72 1.63 -10 4 0 1.08 0.80 -10 4 0 0.14 1.09 9 -4 0 96.53 3.93 9 -4 0 87.57 4.16 9 -4 0 92.61 3.77 9 -4 0 91.82 3.67 9 -4 0 91.65 4.70 -9 4 0 94.12 4.17 -9 4 0 91.03 4.43 -9 4 0 97.83 4.48 8 -4 0 151.63 5.39 8 -4 0 148.94 6.34 8 -4 0 149.39 5.63 8 -4 0 153.49 5.51 -8 4 0 156.30 5.62 -8 4 0 156.03 6.19 -8 4 0 154.50 5.83 7 -4 0 286.45 9.32 7 -4 0 283.56 9.44 7 -4 0 283.16 9.58 7 -4 0 284.64 10.29 -7 4 0 278.02 9.68 -7 4 0 290.50 9.55 -7 4 0 283.08 10.12 6 -4 0 245.62 9.04 6 -4 0 252.51 8.16 6 -4 0 241.83 8.39 6 -4 0 251.54 8.29 -6 4 0 246.57 8.49 -6 4 0 245.61 8.93 -6 4 0 261.27 8.43 5 -4 0 12.86 0.80 5 -4 0 12.30 1.38 5 -4 0 13.01 0.91 5 -4 0 11.10 0.90 -5 4 0 13.44 1.05 -5 4 0 12.85 0.51 -5 4 0 11.05 1.34 -5 4 0 11.51 1.05 4 -4 0 17.68 1.52 4 -4 0 20.44 1.16 4 -4 0 24.01 1.20 -4 4 0 21.15 1.31 -4 4 0 18.90 1.58 -4 4 0 22.32 1.30 3 -4 0 79.56 2.98 3 -4 0 81.55 3.41 3 -4 0 84.31 3.05 -3 4 0 72.65 3.13 -3 4 0 82.44 3.08 -3 4 0 75.55 3.39 2 -4 0 133.86 4.48 2 -4 0 129.10 4.65 2 -4 0 139.91 4.88 -2 4 0 128.17 4.85 -2 4 0 119.57 4.50 -2 4 0 121.47 4.72 1 -4 0 180.44 5.90 1 -4 0 193.68 6.26 1 -4 0 157.63 6.15 -1 4 0 173.98 5.96 -1 4 0 171.78 6.27 -1 4 0 183.43 6.26 0 -4 0 67.99 3.10 0 -4 0 78.67 2.70 0 -4 0 81.00 2.79 0 -4 0 74.53 2.94 0 4 0 72.11 2.96 0 4 0 76.99 2.80 0 4 0 73.41 3.14 -1 -4 0 79.30 2.65 -1 -4 0 75.38 3.35 -1 -4 0 83.65 2.98 -1 -4 0 85.12 2.77 1 4 0 83.72 2.98 1 4 0 80.40 3.08 1 4 0 80.61 3.36 1 4 0 78.44 2.76 -2 -4 0 242.97 8.11 -2 -4 0 240.96 7.77 -2 -4 0 239.67 8.56 -2 -4 0 267.29 7.71 2 4 0 248.67 7.73 2 4 0 245.34 8.08 2 4 0 241.90 8.10 2 4 0 241.29 8.50 -3 -4 0 229.18 7.48 -3 -4 0 235.44 8.34 -3 -4 0 235.60 7.84 3 4 0 236.62 7.79 3 4 0 235.26 8.24 -4 -4 0 126.34 4.53 -4 -4 0 122.45 4.16 -4 -4 0 120.23 5.02 4 4 0 122.09 4.44 4 4 0 123.95 4.91 -5 -4 0 45.20 2.73 -5 -4 0 43.29 1.57 -5 -4 0 45.07 1.83 -5 -4 0 44.74 2.16 5 4 0 44.97 1.83 5 4 0 43.27 2.08 5 4 0 45.06 2.51 -6 -4 0 9.87 0.62 -6 -4 0 10.01 1.56 -6 -4 0 8.20 1.06 -6 -4 0 10.18 0.82 6 4 0 9.26 0.85 6 4 0 9.45 1.44 6 4 0 8.83 1.04 -7 -4 0 49.69 2.20 -7 -4 0 51.18 3.34 -7 -4 0 49.78 1.83 7 4 0 48.80 2.93 7 4 0 50.79 2.20 7 4 0 52.81 2.52 7 4 0 49.80 2.21 -8 -4 0 72.09 2.58 -8 -4 0 73.87 3.47 -8 -4 0 70.72 4.23 8 4 0 75.89 3.02 8 4 0 67.35 3.24 8 4 0 75.10 3.93 8 4 0 80.00 3.38 -9 -4 0 71.99 2.64 -9 -4 0 71.74 3.59 -9 -4 0 80.36 4.84 9 4 0 75.62 3.18 9 4 0 76.75 3.56 9 4 0 74.43 3.40 9 4 0 75.01 4.17 9 4 0 76.61 3.21 -10 -4 0 34.22 2.66 -10 -4 0 32.22 1.49 10 4 0 31.40 2.17 10 4 0 34.80 2.66 10 4 0 33.87 3.30 10 4 0 34.61 2.43 10 4 0 34.20 2.22 -11 -4 0 3.67 2.79 -11 -4 0 4.51 1.49 11 4 0 7.07 2.28 11 4 0 1.65 1.21 11 4 0 2.36 1.54 13 -5 0 60.50 5.14 13 -5 0 67.87 4.96 13 -5 0 73.06 5.92 -13 5 0 69.43 6.20 -13 5 0 62.81 4.27 12 -5 0 60.47 3.26 12 -5 0 54.32 5.00 12 -5 0 53.10 3.81 12 -5 0 54.85 3.26 12 -5 0 55.60 3.27 -12 5 0 51.87 3.49 -12 5 0 50.77 3.99 11 -5 0 8.77 1.69 11 -5 0 12.05 1.74 11 -5 0 14.18 1.74 11 -5 0 10.09 1.42 11 -5 0 7.85 2.10 -11 5 0 13.32 2.06 -11 5 0 9.78 1.92 -11 5 0 7.01 1.90 10 -5 0 5.23 1.76 10 -5 0 5.02 0.98 10 -5 0 7.85 1.14 10 -5 0 11.23 1.74 10 -5 0 6.20 1.04 -10 5 0 8.47 1.76 -10 5 0 6.60 1.26 -10 5 0 6.54 1.45 9 -5 0 64.70 2.87 9 -5 0 70.60 4.14 9 -5 0 65.01 3.49 9 -5 0 64.28 2.97 9 -5 0 66.97 3.06 -9 5 0 63.98 3.35 -9 5 0 64.34 3.94 -9 5 0 68.75 3.23 8 -5 0 223.60 7.91 8 -5 0 227.42 7.80 8 -5 0 228.12 8.81 8 -5 0 229.00 7.66 -8 5 0 231.76 8.02 -8 5 0 213.27 8.56 -8 5 0 227.46 8.11 7 -5 0 85.47 3.14 7 -5 0 81.45 4.10 7 -5 0 82.23 3.37 7 -5 0 80.40 3.28 -7 5 0 76.36 4.00 -7 5 0 83.11 3.58 -7 5 0 84.22 3.51 6 -5 0 49.47 2.19 6 -5 0 50.99 2.04 6 -5 0 46.68 2.85 6 -5 0 49.06 2.26 -6 5 0 43.50 2.77 -6 5 0 49.52 2.41 -6 5 0 51.68 2.44 5 -5 0 7.86 1.22 5 -5 0 7.10 0.66 5 -5 0 6.19 0.78 5 -5 0 7.84 0.82 -5 5 0 7.67 1.04 -5 5 0 7.76 0.98 -5 5 0 5.48 1.00 4 -5 0 124.67 5.00 4 -5 0 118.72 4.39 4 -5 0 134.11 4.48 -4 5 0 120.42 4.51 -4 5 0 107.14 4.58 -4 5 0 120.66 4.97 3 -5 0 301.40 10.05 3 -5 0 287.27 9.47 3 -5 0 295.77 9.65 -3 5 0 264.24 9.77 -3 5 0 300.60 10.07 -3 5 0 276.20 9.56 2 -5 0 558.21 16.60 2 -5 0 549.54 17.08 2 -5 0 507.45 16.86 -2 5 0 488.59 16.97 -2 5 0 501.35 16.66 -2 5 0 515.91 17.06 1 -5 0 204.53 6.53 1 -5 0 195.83 6.86 1 -5 0 176.21 6.86 1 -5 0 207.37 6.54 -1 5 0 188.74 6.57 -1 5 0 193.21 6.90 -1 5 0 182.85 6.96 0 -5 0 5.06 0.67 0 -5 0 4.34 0.88 0 -5 0 6.29 0.66 0 -5 0 4.93 0.80 0 5 0 5.25 0.88 0 5 0 3.43 0.75 0 5 0 4.24 0.66 -1 -5 0 15.08 0.66 -1 -5 0 16.11 1.01 -1 -5 0 14.51 0.86 -1 -5 0 11.67 1.40 1 5 0 15.29 0.84 1 5 0 14.21 1.14 1 5 0 14.53 1.40 1 5 0 14.18 1.01 -2 -5 0 52.74 1.77 -2 -5 0 49.96 1.76 -2 -5 0 47.78 2.64 -2 -5 0 48.81 2.14 2 5 0 46.26 2.55 2 5 0 48.89 2.13 2 5 0 47.48 2.18 2 5 0 48.24 1.75 -3 -5 0 219.19 7.11 -3 -5 0 217.29 8.14 -3 -5 0 223.53 7.56 3 5 0 219.83 8.03 3 5 0 218.98 7.47 3 5 0 228.17 7.52 -4 -5 0 84.27 4.08 -4 -5 0 82.68 3.40 -4 -5 0 82.65 2.99 4 5 0 86.00 3.29 4 5 0 84.50 3.88 4 5 0 87.96 3.39 -5 -5 0 21.18 2.14 -5 -5 0 19.50 1.08 -5 -5 0 17.62 1.40 5 5 0 19.94 1.43 5 5 0 19.93 1.85 -6 -5 0 48.34 2.02 -6 -5 0 47.22 3.29 -6 -5 0 43.67 2.40 6 5 0 44.86 2.90 6 5 0 48.09 2.36 -7 -5 0 64.81 4.05 -7 -5 0 73.29 2.88 -7 -5 0 67.08 3.29 7 5 0 72.83 2.85 7 5 0 74.09 3.25 7 5 0 67.82 3.77 -8 -5 0 71.46 3.51 -8 -5 0 73.78 4.53 8 5 0 70.18 2.93 8 5 0 70.16 3.38 8 5 0 70.69 4.02 -9 -5 0 60.18 3.36 -9 -5 0 54.33 5.34 9 5 0 66.41 4.14 9 5 0 61.87 2.77 9 5 0 64.41 3.36 -10 -5 0 33.78 4.74 -10 -5 0 36.00 2.88 10 5 0 32.28 2.77 10 5 0 35.44 3.66 10 5 0 35.18 2.93 10 5 0 34.88 2.13 -11 -5 0 -0.73 3.12 11 5 0 0.78 1.80 11 5 0 1.40 2.23 12 -6 0 23.75 2.49 12 -6 0 31.19 3.25 12 -6 0 16.71 2.99 12 -6 0 30.15 2.64 12 -6 0 25.60 2.58 -12 6 0 32.34 3.64 -12 6 0 26.14 3.03 -12 6 0 20.15 2.89 11 -6 0 -1.05 2.04 11 -6 0 0.51 1.07 11 -6 0 -1.00 0.91 11 -6 0 0.33 1.01 11 -6 0 -0.46 1.15 -11 6 0 0.50 1.35 -11 6 0 1.57 1.87 -11 6 0 0.86 1.49 10 -6 0 22.43 1.85 10 -6 0 22.11 3.32 10 -6 0 21.97 2.31 10 -6 0 20.21 1.86 10 -6 0 19.63 1.69 -10 6 0 17.57 2.94 -10 6 0 20.88 2.40 -10 6 0 21.80 2.20 9 -6 0 63.21 3.61 9 -6 0 68.09 3.10 9 -6 0 65.41 3.03 9 -6 0 71.48 4.25 9 -6 0 63.22 2.88 -9 6 0 62.93 3.39 -9 6 0 68.49 4.04 -9 6 0 65.35 3.35 8 -6 0 196.31 8.02 8 -6 0 196.98 6.90 8 -6 0 194.48 6.58 8 -6 0 196.34 6.80 -8 6 0 191.74 7.12 -8 6 0 188.74 7.09 -8 6 0 165.62 7.75 7 -6 0 113.80 4.41 7 -6 0 108.66 5.21 7 -6 0 116.83 4.13 7 -6 0 115.13 4.34 -7 6 0 106.76 5.19 -7 6 0 114.58 4.62 -7 6 0 115.98 4.72 6 -6 0 8.65 0.80 6 -6 0 5.99 1.16 6 -6 0 7.79 0.96 -6 6 0 5.95 1.02 -6 6 0 7.31 1.40 -6 6 0 8.82 1.25 5 -6 0 24.17 2.04 5 -6 0 22.11 1.41 5 -6 0 23.63 1.48 -5 6 0 23.55 1.62 -5 6 0 20.69 2.05 -5 6 0 17.48 1.70 4 -6 0 184.46 6.93 4 -6 0 187.94 6.41 4 -6 0 178.19 6.26 -4 6 0 180.24 6.44 -4 6 0 180.35 6.95 -4 6 0 158.94 6.58 3 -6 0 174.72 6.40 3 -6 0 164.34 6.05 3 -6 0 170.74 5.80 -3 6 0 155.54 6.25 -3 6 0 154.10 5.91 -3 6 0 168.03 6.43 2 -6 0 131.47 5.10 2 -6 0 132.75 4.72 2 -6 0 135.65 4.63 2 -6 0 124.55 4.99 -2 6 0 123.68 4.74 -2 6 0 116.17 5.08 -2 6 0 123.04 5.11 1 -6 0 3.40 0.77 1 -6 0 4.34 0.80 1 -6 0 4.31 0.68 1 -6 0 4.62 0.75 -1 6 0 3.63 0.79 -1 6 0 3.06 0.84 -1 6 0 5.35 0.85 0 -6 0 1.00 0.69 0 -6 0 2.09 0.47 0 -6 0 1.57 0.55 0 6 0 1.18 0.69 0 6 0 1.09 0.46 0 6 0 0.32 0.54 -1 -6 0 91.37 3.21 -1 -6 0 87.60 2.97 -1 -6 0 91.24 3.48 -1 -6 0 84.78 4.04 1 6 0 91.92 4.07 1 6 0 93.01 3.52 1 6 0 88.49 3.20 1 6 0 84.51 3.67 -2 -6 0 126.00 4.03 -2 -6 0 119.97 3.97 -2 -6 0 111.75 5.09 -2 -6 0 122.99 4.51 2 6 0 117.48 5.03 2 6 0 119.46 4.60 2 6 0 121.07 4.02 2 6 0 122.25 4.48 -3 -6 0 86.89 4.35 -3 -6 0 94.72 3.20 -3 -6 0 94.41 3.72 3 6 0 94.15 3.68 3 6 0 92.31 4.22 3 6 0 91.93 3.71 -4 -6 0 67.60 2.51 -4 -6 0 71.04 3.07 -4 -6 0 64.13 3.69 4 6 0 68.07 3.54 4 6 0 67.97 2.96 4 6 0 67.34 2.93 -5 -6 0 3.51 1.27 -5 -6 0 0.84 0.63 -5 -6 0 1.38 0.37 5 6 0 0.34 0.87 5 6 0 0.48 0.67 5 6 0 0.59 0.60 -6 -6 0 51.31 2.67 -6 -6 0 50.07 2.11 -6 -6 0 39.68 3.39 6 6 0 46.80 2.35 6 6 0 48.91 3.18 6 6 0 48.69 2.55 -7 -6 0 99.10 3.76 -7 -6 0 97.46 4.37 -7 -6 0 95.83 5.32 7 6 0 102.93 4.99 7 6 0 98.06 3.88 7 6 0 99.98 4.21 -8 -6 0 86.09 5.46 -8 -6 0 93.10 4.35 8 6 0 91.65 3.63 8 6 0 98.22 4.27 8 6 0 93.91 3.73 8 6 0 96.88 5.07 -9 -6 0 57.79 3.49 -9 -6 0 54.80 5.16 9 6 0 55.12 2.55 9 6 0 56.10 2.61 9 6 0 51.11 3.31 9 6 0 56.10 4.28 -10 -6 0 -1.50 2.98 -10 -6 0 -1.14 1.30 10 6 0 -0.06 1.69 10 6 0 0.13 2.10 12 -7 0 15.28 1.95 12 -7 0 9.96 1.70 12 -7 0 11.69 2.92 12 -7 0 8.16 1.83 12 -7 0 14.23 1.91 -12 7 0 10.82 2.33 -12 7 0 8.14 2.62 -12 7 0 12.08 2.46 11 -7 0 1.28 1.57 11 -7 0 1.92 1.17 11 -7 0 0.37 2.14 11 -7 0 1.86 1.17 11 -7 0 2.85 1.14 -11 7 0 2.25 1.71 -11 7 0 0.74 2.19 -11 7 0 -0.77 1.53 10 -7 0 27.78 2.69 10 -7 0 29.15 2.20 10 -7 0 36.08 3.83 10 -7 0 26.50 2.04 10 -7 0 32.72 2.21 -10 7 0 29.59 2.86 -10 7 0 29.29 2.81 -10 7 0 21.19 3.47 9 -7 0 78.40 4.13 9 -7 0 79.54 3.53 9 -7 0 81.31 3.59 9 -7 0 82.00 3.36 9 -7 0 82.67 4.87 -9 7 0 78.08 4.11 -9 7 0 76.73 3.96 -9 7 0 73.72 4.58 8 -7 0 179.17 6.16 8 -7 0 173.53 6.98 8 -7 0 172.99 6.46 8 -7 0 182.20 7.62 8 -7 0 180.94 6.42 -8 7 0 177.29 6.77 -8 7 0 159.86 7.32 -8 7 0 172.58 6.89 7 -7 0 10.60 1.77 7 -7 0 7.48 1.18 7 -7 0 6.12 2.38 7 -7 0 9.49 1.01 7 -7 0 7.42 1.09 -7 7 0 8.65 1.46 -7 7 0 8.84 1.33 6 -7 0 1.76 0.58 6 -7 0 0.42 0.40 6 -7 0 0.19 0.55 6 -7 0 0.97 0.87 -6 7 0 0.69 0.96 -6 7 0 0.08 0.88 -6 7 0 0.55 0.78 5 -7 0 72.46 3.07 5 -7 0 74.76 3.20 5 -7 0 74.45 3.85 -5 7 0 72.17 3.33 -5 7 0 60.86 3.50 -5 7 0 73.76 3.92 4 -7 0 189.02 7.11 4 -7 0 188.51 6.35 4 -7 0 174.88 6.51 -4 7 0 182.99 7.13 -4 7 0 164.14 6.82 -4 7 0 162.81 6.47 3 -7 0 131.86 4.71 3 -7 0 128.25 5.31 3 -7 0 125.71 5.04 3 -7 0 132.01 4.91 -3 7 0 120.31 4.86 -3 7 0 113.51 5.21 -3 7 0 125.49 5.37 2 -7 0 66.53 2.73 2 -7 0 62.46 3.20 2 -7 0 64.28 3.21 2 -7 0 62.12 2.81 -2 7 0 60.69 3.26 -2 7 0 56.90 3.26 -2 7 0 62.40 2.89 1 -7 0 1.79 0.92 1 -7 0 2.27 0.53 1 -7 0 3.25 0.83 1 -7 0 2.63 0.70 -1 7 0 2.22 0.86 -1 7 0 2.06 0.94 -1 7 0 2.24 0.67 0 -7 0 37.04 1.88 0 -7 0 35.93 1.79 0 -7 0 30.76 2.43 0 7 0 37.88 2.03 0 7 0 35.26 2.27 0 7 0 37.07 2.55 -1 -7 0 81.76 4.23 -1 -7 0 92.33 3.60 -1 -7 0 89.90 3.28 -1 -7 0 87.08 2.97 1 7 0 90.67 3.64 1 7 0 88.99 4.23 1 7 0 87.61 3.25 1 7 0 86.70 3.86 -2 -7 0 101.79 5.02 -2 -7 0 110.82 3.71 -2 -7 0 111.30 4.34 -2 -7 0 113.72 3.83 2 7 0 116.15 5.04 2 7 0 115.41 4.37 2 7 0 112.38 3.81 2 7 0 105.60 4.50 -3 -7 0 64.22 3.82 -3 -7 0 65.81 3.04 -3 -7 0 66.23 2.42 -3 -7 0 69.49 2.29 3 7 0 66.98 3.01 3 7 0 67.68 3.15 3 7 0 67.70 2.34 3 7 0 64.80 3.60 -4 -7 0 26.40 1.78 -4 -7 0 24.52 2.70 -4 -7 0 23.22 1.19 4 7 0 24.95 2.39 4 7 0 23.27 1.82 4 7 0 25.07 2.03 -5 -7 0 13.46 1.49 -5 -7 0 15.71 2.28 -5 -7 0 11.50 0.92 5 7 0 14.76 2.16 5 7 0 10.84 1.47 5 7 0 12.27 1.48 -6 -7 0 116.39 4.16 -6 -7 0 96.07 6.52 -6 -7 0 115.50 4.88 6 7 0 111.10 4.50 6 7 0 122.87 5.63 6 7 0 118.49 4.75 -7 -7 0 108.47 4.80 -7 -7 0 104.07 5.94 7 7 0 96.34 6.95 7 7 0 104.42 4.24 7 7 0 111.12 4.68 -8 -7 0 51.65 5.27 -8 -7 0 59.26 3.55 8 7 0 61.48 3.56 8 7 0 60.55 2.90 8 7 0 59.78 2.71 8 7 0 65.79 4.55 -9 -7 0 0.78 1.46 -9 -7 0 -1.86 3.03 9 7 0 0.58 0.87 9 7 0 2.08 2.10 9 7 0 -0.32 0.95 9 7 0 3.52 2.06 12 -8 0 1.61 1.68 12 -8 0 0.48 1.51 12 -8 0 -0.75 1.41 12 -8 0 4.41 1.62 12 -8 0 2.71 3.08 -12 8 0 -2.06 3.02 -12 8 0 -1.44 2.22 -12 8 0 -1.00 2.35 11 -8 0 9.28 1.61 11 -8 0 10.19 2.14 11 -8 0 8.89 2.90 11 -8 0 7.41 1.33 11 -8 0 10.70 1.61 -11 8 0 9.40 2.11 -11 8 0 8.82 2.85 -11 8 0 11.07 2.32 10 -8 0 73.91 4.49 10 -8 0 74.71 3.43 10 -8 0 77.71 3.74 10 -8 0 81.88 3.74 10 -8 0 78.44 5.34 -10 8 0 66.28 4.43 -10 8 0 65.37 5.11 -10 8 0 76.44 4.32 9 -8 0 94.24 4.25 9 -8 0 103.52 4.96 9 -8 0 99.17 3.96 9 -8 0 101.53 5.67 9 -8 0 102.02 4.29 -9 8 0 100.55 4.80 -9 8 0 98.42 5.01 -9 8 0 91.23 5.45 8 -8 0 47.10 2.58 8 -8 0 51.38 3.24 8 -8 0 42.01 2.47 8 -8 0 53.33 3.83 -8 8 0 46.12 3.75 -8 8 0 41.97 3.31 -8 8 0 48.49 3.07 7 -8 0 29.55 1.96 7 -8 0 32.49 1.69 7 -8 0 32.39 2.60 7 -8 0 32.79 2.99 -7 8 0 28.63 2.73 -7 8 0 37.22 2.54 -7 8 0 29.49 3.01 6 -8 0 4.32 0.95 6 -8 0 5.14 1.63 6 -8 0 3.01 0.58 6 -8 0 2.70 0.67 6 -8 0 3.93 1.14 -6 8 0 3.54 1.03 -6 8 0 2.32 1.18 -6 8 0 1.54 1.19 5 -8 0 71.85 3.52 5 -8 0 81.92 3.34 5 -8 0 79.22 4.19 5 -8 0 78.73 3.73 -5 8 0 71.67 4.00 -5 8 0 78.04 4.22 -5 8 0 71.12 3.57 4 -8 0 150.80 5.33 4 -8 0 148.25 5.68 4 -8 0 141.85 6.09 4 -8 0 140.76 5.61 -4 8 0 133.03 5.55 -4 8 0 138.52 6.04 -4 8 0 136.77 6.11 3 -8 0 64.80 3.53 3 -8 0 66.47 3.39 3 -8 0 65.10 2.87 3 -8 0 64.46 3.10 -3 8 0 66.33 3.69 -3 8 0 61.86 3.11 -3 8 0 59.51 3.59 2 -8 0 6.85 1.34 2 -8 0 7.67 0.99 2 -8 0 6.86 1.13 2 -8 0 7.52 1.11 -2 8 0 5.85 1.26 -2 8 0 7.09 1.35 -2 8 0 7.45 1.13 1 -8 0 0.79 0.52 1 -8 0 -0.18 0.82 1 -8 0 0.03 0.80 1 -8 0 1.01 0.73 -1 8 0 0.47 0.93 -1 8 0 -0.23 0.84 -1 8 0 -0.16 0.62 0 -8 0 47.37 2.26 0 -8 0 45.69 2.33 0 -8 0 43.08 3.08 0 8 0 47.78 2.88 0 8 0 49.46 3.14 0 8 0 49.68 2.56 -1 -8 0 161.76 5.34 -1 -8 0 166.85 5.75 -1 -8 0 168.87 6.12 -1 -8 0 151.07 6.84 1 8 0 162.84 6.48 1 8 0 169.08 6.93 1 8 0 170.95 6.20 1 8 0 168.91 5.71 -2 -8 0 77.90 4.53 -2 -8 0 89.24 3.76 -2 -8 0 88.54 2.99 2 8 0 88.47 3.13 2 8 0 87.46 4.53 2 8 0 85.23 3.98 2 8 0 87.18 3.76 -3 -8 0 26.35 1.20 -3 -8 0 25.53 1.19 -3 -8 0 28.80 1.95 -3 -8 0 25.30 2.69 3 8 0 25.27 2.12 3 8 0 26.65 1.93 3 8 0 23.50 2.49 3 8 0 27.02 1.16 -4 -8 0 1.94 0.86 -4 -8 0 1.77 0.45 -4 -8 0 1.43 1.54 4 8 0 1.76 1.23 4 8 0 1.13 0.95 4 8 0 1.33 0.78 -5 -8 0 48.53 3.87 -5 -8 0 49.48 2.83 -5 -8 0 47.84 2.01 5 8 0 47.51 2.74 5 8 0 41.58 2.70 -6 -8 0 102.62 5.97 -6 -8 0 105.02 3.98 -6 -8 0 113.26 4.94 6 8 0 111.07 4.80 6 8 0 112.40 5.77 6 8 0 104.47 4.51 -7 -8 0 62.96 3.68 -7 -8 0 55.67 5.18 7 8 0 58.07 3.15 7 8 0 67.64 4.73 7 8 0 62.00 3.61 -8 -8 0 22.30 2.67 -8 -8 0 22.52 3.73 8 8 0 18.91 2.76 8 8 0 20.74 1.83 8 8 0 21.37 2.96 8 8 0 22.61 2.18 -9 -8 0 3.14 3.98 9 8 0 3.18 2.64 11 -9 0 23.09 2.79 11 -9 0 25.26 2.69 11 -9 0 26.87 2.96 11 -9 0 24.45 2.55 11 -9 0 28.61 4.87 -11 9 0 21.27 3.03 -11 9 0 33.92 3.80 -11 9 0 23.90 3.86 10 -9 0 69.40 5.56 10 -9 0 72.46 3.87 10 -9 0 80.73 3.60 10 -9 0 82.64 5.74 10 -9 0 77.99 3.97 -10 9 0 79.59 4.68 -10 9 0 71.18 5.11 -10 9 0 78.38 5.76 9 -9 0 62.49 3.32 9 -9 0 57.48 3.14 9 -9 0 57.43 4.70 9 -9 0 54.31 3.89 9 -9 0 64.77 2.88 -9 9 0 54.56 4.28 -9 9 0 57.02 3.82 -9 9 0 62.46 4.94 8 -9 0 13.00 1.94 8 -9 0 17.32 2.59 8 -9 0 16.19 1.78 8 -9 0 20.13 1.54 -8 9 0 20.11 3.41 -8 9 0 20.88 2.61 -8 9 0 24.38 3.07 7 -9 0 5.41 1.63 7 -9 0 6.36 1.22 7 -9 0 2.86 1.71 7 -9 0 3.73 0.74 7 -9 0 3.14 0.86 -7 9 0 3.96 1.62 -7 9 0 5.13 1.38 -7 9 0 4.90 1.81 6 -9 0 29.54 3.04 6 -9 0 33.12 1.64 6 -9 0 31.77 2.58 6 -9 0 34.03 2.06 6 -9 0 28.56 2.23 -6 9 0 35.62 3.25 -6 9 0 28.29 2.52 -6 9 0 30.15 3.05 5 -9 0 98.12 3.97 5 -9 0 95.28 4.87 5 -9 0 91.15 4.36 5 -9 0 93.96 4.23 -5 9 0 94.58 5.00 -5 9 0 87.93 4.30 -5 9 0 91.16 4.87 4 -9 0 135.03 5.58 4 -9 0 129.67 5.43 4 -9 0 139.67 5.12 -4 9 0 121.14 6.17 -4 9 0 130.01 5.48 3 -9 0 78.51 3.71 3 -9 0 82.22 3.46 3 -9 0 79.31 4.19 3 -9 0 79.35 4.02 -3 9 0 79.65 3.81 -3 9 0 77.91 4.29 -3 9 0 73.43 4.30 2 -9 0 4.81 0.95 2 -9 0 3.21 1.02 2 -9 0 4.55 1.33 2 -9 0 4.50 1.27 -2 9 0 3.19 1.32 -2 9 0 4.95 1.46 1 -9 0 6.92 1.03 1 -9 0 3.97 1.67 1 -9 0 4.70 1.09 -1 9 0 2.81 1.27 -1 9 0 4.05 1.02 -1 9 0 4.30 1.39 0 -9 0 182.69 6.61 0 -9 0 159.44 7.39 0 -9 0 174.76 6.32 0 9 0 177.76 7.17 0 9 0 182.68 6.77 0 9 0 184.78 7.57 -1 -9 0 87.51 2.99 -1 -9 0 78.64 4.61 -1 -9 0 91.01 3.88 -1 -9 0 88.64 3.52 1 9 0 93.28 3.45 1 9 0 91.46 4.81 1 9 0 85.45 4.32 1 9 0 87.21 4.15 -2 -9 0 74.52 2.64 -2 -9 0 65.21 4.40 -2 -9 0 78.44 2.97 -2 -9 0 72.11 4.19 2 9 0 76.30 3.60 2 9 0 75.24 3.93 2 9 0 79.62 2.87 -3 -9 0 15.35 2.44 -3 -9 0 20.06 1.17 -3 -9 0 19.76 1.88 -3 -9 0 17.89 0.97 3 9 0 17.05 2.21 3 9 0 19.12 2.72 3 9 0 18.83 1.91 3 9 0 18.61 1.00 -4 -9 0 8.23 1.48 -4 -9 0 8.52 0.80 4 9 0 8.60 2.02 4 9 0 8.37 1.48 4 9 0 8.14 1.39 -5 -9 0 25.16 3.33 -5 -9 0 24.58 1.41 -5 -9 0 28.10 2.53 5 9 0 27.06 2.46 5 9 0 25.55 3.43 5 9 0 27.26 2.53 -6 -9 0 75.02 4.17 -6 -9 0 71.85 5.91 6 9 0 77.76 4.19 6 9 0 75.42 3.85 6 9 0 82.96 5.46 -7 -9 0 42.96 5.79 -7 -9 0 34.06 3.24 7 9 0 36.54 3.36 7 9 0 32.67 4.54 7 9 0 35.12 2.88 -8 -9 0 -5.65 3.76 8 9 0 2.85 2.92 11 -10 0 38.28 3.39 11 -10 0 47.11 3.35 11 -10 0 40.17 3.18 -11 10 0 42.28 4.61 -11 10 0 31.01 3.98 10 -10 0 64.48 3.95 10 -10 0 65.16 3.61 10 -10 0 66.36 5.68 10 -10 0 67.79 3.39 10 -10 0 71.76 4.30 -10 10 0 59.89 5.17 -10 10 0 53.79 5.97 -10 10 0 59.84 4.64 9 -10 0 30.77 4.37 9 -10 0 34.52 2.63 9 -10 0 36.24 2.86 9 -10 0 38.82 2.24 -9 10 0 35.97 3.50 -9 10 0 29.79 4.16 -9 10 0 27.20 4.67 8 -10 0 2.00 1.06 8 -10 0 1.87 0.79 8 -10 0 0.25 1.52 8 -10 0 0.56 1.74 -8 10 0 0.66 2.01 -8 10 0 -1.07 2.20 -8 10 0 0.11 1.47 7 -10 0 0.50 1.14 7 -10 0 -0.97 1.08 7 -10 0 -0.27 1.49 7 -10 0 2.42 1.01 7 -10 0 -0.45 0.64 -7 10 0 -1.10 1.71 -7 10 0 0.68 1.41 -7 10 0 -1.58 1.68 6 -10 0 46.75 2.96 6 -10 0 44.66 3.23 6 -10 0 46.47 2.63 6 -10 0 51.52 3.86 6 -10 0 44.78 2.12 -6 10 0 49.12 3.34 -6 10 0 48.43 3.90 -6 10 0 48.59 3.93 5 -10 0 122.38 5.27 5 -10 0 124.58 5.96 5 -10 0 123.26 5.36 5 -10 0 122.40 4.85 5 -10 0 115.53 4.19 -5 10 0 113.16 5.93 -5 10 0 120.09 5.38 -5 10 0 113.91 5.99 4 -10 0 55.42 2.78 4 -10 0 50.63 3.10 4 -10 0 52.73 3.75 4 -10 0 54.46 3.30 -4 10 0 48.74 3.80 -4 10 0 55.08 3.92 -4 10 0 50.46 3.18 3 -10 0 50.67 3.59 3 -10 0 48.90 3.35 3 -10 0 49.70 2.67 3 -10 0 49.38 2.91 -3 10 0 52.03 3.78 -3 10 0 51.21 4.01 -3 10 0 49.20 3.08 2 -10 0 9.32 1.51 2 -10 0 8.16 1.78 2 -10 0 8.71 1.63 2 -10 0 8.56 1.37 -2 10 0 10.67 2.13 -2 10 0 6.39 1.29 -2 10 0 5.77 1.60 1 -10 0 80.22 3.54 1 -10 0 76.90 3.55 1 -10 0 70.77 4.34 -1 10 0 69.85 5.10 -1 10 0 80.43 4.72 -1 10 0 76.19 3.85 0 -10 0 68.61 2.41 0 -10 0 71.09 3.42 0 -10 0 68.29 3.21 0 -10 0 61.39 4.26 0 10 0 71.53 3.67 0 10 0 74.38 4.53 0 10 0 73.88 3.14 0 10 0 67.60 4.08 -1 -10 0 81.01 2.81 -1 -10 0 80.65 3.83 -1 -10 0 75.83 4.71 -1 -10 0 82.46 3.48 1 10 0 85.03 4.47 1 10 0 74.83 3.94 1 10 0 86.76 5.03 1 10 0 88.29 3.35 -2 -10 0 44.85 2.15 -2 -10 0 41.22 1.66 -2 -10 0 34.61 3.77 -2 -10 0 43.89 2.77 2 10 0 45.06 1.95 2 10 0 45.19 3.94 2 10 0 42.42 2.84 2 10 0 44.83 3.32 -3 -10 0 1.00 1.11 -3 -10 0 -0.91 1.87 -3 -10 0 -0.73 0.35 3 10 0 -0.06 0.46 3 10 0 0.78 1.07 3 10 0 -0.26 1.42 3 10 0 -0.81 1.66 -4 -10 0 36.31 1.71 -4 -10 0 43.67 3.07 -4 -10 0 32.09 4.46 4 10 0 44.73 4.18 4 10 0 35.88 3.23 4 10 0 39.00 3.12 -5 -10 0 50.68 5.77 -5 -10 0 58.11 3.81 5 10 0 62.33 4.04 5 10 0 64.21 5.21 5 10 0 65.78 3.91 -6 -10 0 84.01 7.29 -6 -10 0 103.30 5.29 6 10 0 94.32 5.31 6 10 0 112.76 6.76 6 10 0 98.14 4.89 -7 -10 0 37.35 5.01 7 10 0 46.71 5.63 10 -11 0 36.92 3.26 10 -11 0 49.37 2.98 10 -11 0 38.50 3.49 -10 11 0 49.26 4.83 -10 11 0 29.59 3.99 9 -11 0 28.19 4.81 9 -11 0 37.20 3.16 9 -11 0 31.84 3.22 9 -11 0 33.20 2.77 9 -11 0 33.65 2.38 -9 11 0 32.89 5.29 -9 11 0 31.61 4.82 -9 11 0 31.05 4.08 8 -11 0 -0.71 2.01 8 -11 0 1.12 0.93 8 -11 0 1.25 1.26 8 -11 0 1.06 1.98 -8 11 0 1.21 2.77 -8 11 0 -1.09 1.89 -8 11 0 2.26 2.38 7 -11 0 20.66 2.15 7 -11 0 20.89 2.68 7 -11 0 20.39 1.59 7 -11 0 19.57 2.88 7 -11 0 14.01 2.43 -7 11 0 20.61 2.62 -7 11 0 26.15 4.10 -7 11 0 20.64 3.10 6 -11 0 87.36 5.38 6 -11 0 90.33 3.95 6 -11 0 82.36 4.39 6 -11 0 74.73 3.16 6 -11 0 78.54 4.40 -6 11 0 90.19 5.57 -6 11 0 83.69 4.73 -6 11 0 79.67 5.32 5 -11 0 70.18 3.95 5 -11 0 75.01 3.57 5 -11 0 69.34 4.76 5 -11 0 75.49 4.12 5 -11 0 69.46 2.75 -5 11 0 67.69 4.86 -5 11 0 68.76 4.85 -5 11 0 72.14 4.26 4 -11 0 41.40 2.54 4 -11 0 36.81 2.83 4 -11 0 37.65 3.23 4 -11 0 37.70 3.71 -4 11 0 36.85 3.09 -4 11 0 39.07 3.76 -4 11 0 33.23 3.98 3 -11 0 14.73 2.29 3 -11 0 13.14 1.82 3 -11 0 12.45 1.74 3 -11 0 14.66 2.24 -3 11 0 12.84 2.34 2 -11 0 28.38 3.17 2 -11 0 25.22 2.32 2 -11 0 30.47 2.26 -2 11 0 34.21 3.40 -2 11 0 26.86 2.64 -2 11 0 34.14 3.76 1 -11 0 70.40 3.43 1 -11 0 65.52 3.44 1 -11 0 67.91 4.38 -1 11 0 65.51 4.68 -1 11 0 63.55 4.35 -1 11 0 63.25 3.75 0 -11 0 72.61 3.67 0 -11 0 69.53 3.40 0 -11 0 63.32 4.62 0 -11 0 66.20 2.35 0 11 0 69.54 3.19 0 11 0 65.06 3.85 0 11 0 71.29 4.93 0 11 0 66.77 4.43 -1 -11 0 29.05 1.23 -1 -11 0 29.79 2.57 -1 -11 0 28.48 2.17 -1 -11 0 30.38 3.87 1 11 0 32.25 1.91 1 11 0 34.13 2.96 1 11 0 30.27 3.38 1 11 0 28.87 4.04 -2 -11 0 4.40 2.41 -2 -11 0 8.14 0.70 -2 -11 0 3.91 1.25 -2 -11 0 5.80 1.18 2 11 0 6.78 0.89 2 11 0 5.84 2.09 2 11 0 8.44 2.51 2 11 0 7.52 1.72 -3 -11 0 5.95 1.68 -3 -11 0 7.29 2.64 -3 -11 0 6.11 0.63 3 11 0 7.18 1.78 3 11 0 5.21 2.29 3 11 0 0.20 3.36 -4 -11 0 56.47 6.18 -4 -11 0 53.01 3.82 4 11 0 56.45 5.42 4 11 0 54.45 4.07 4 11 0 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0.48 1.42 -12 -5 9 1.29 1.05 11 5 -9 18.12 2.09 11 5 -9 20.93 2.88 -11 -5 9 20.04 1.72 -11 -5 9 17.67 2.18 10 5 -9 60.47 2.90 10 5 -9 58.75 3.58 -10 -5 9 58.93 3.05 -10 -5 9 60.23 3.55 -10 -5 9 59.46 2.67 9 5 -9 79.29 3.89 9 5 -9 74.64 3.30 -9 -5 9 76.38 3.44 -9 -5 9 78.00 3.69 8 5 -9 16.77 1.64 8 5 -9 16.45 1.56 8 5 -9 18.62 1.91 -8 -5 9 16.83 1.26 -8 -5 9 16.07 1.51 -8 -5 9 18.38 1.80 7 5 -9 0.55 0.67 7 5 -9 0.63 0.88 7 5 -9 -0.44 0.67 -7 -5 9 -0.08 0.46 -7 -5 9 0.02 0.74 -7 -5 9 0.69 0.55 6 5 -9 13.76 1.34 6 5 -9 15.24 1.36 6 5 -9 14.19 1.57 6 5 -9 14.30 1.40 -6 -5 9 15.76 1.12 -6 -5 9 15.64 1.42 -6 -5 9 15.43 1.15 -6 -5 9 14.09 1.42 5 5 -9 86.97 3.81 5 5 -9 84.48 3.80 5 5 -9 90.97 3.63 5 5 -9 88.94 3.54 -5 -5 9 97.68 3.62 -5 -5 9 86.50 3.41 -5 -5 9 93.04 3.70 -5 -5 9 89.35 3.49 4 5 -9 45.62 2.34 4 5 -9 48.48 2.48 4 5 -9 40.45 2.41 4 5 -9 47.29 2.22 -4 -5 9 46.62 2.32 -4 -5 9 50.39 2.27 -4 -5 9 46.68 2.19 -4 -5 9 50.97 2.34 3 5 -9 47.46 2.70 3 5 -9 59.10 2.55 3 5 -9 57.72 2.71 3 5 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4.40 6 -5 9 70.59 3.82 6 -5 9 74.88 4.80 6 -5 9 67.11 4.13 6 -5 9 67.89 2.65 -7 5 -9 56.27 3.61 -7 5 -9 45.05 4.34 7 -5 9 56.87 4.13 7 -5 9 49.27 2.03 7 -5 9 46.61 4.68 7 -5 9 50.69 3.56 -8 5 -9 26.49 3.20 -8 5 -9 22.81 3.37 8 -5 9 19.89 3.21 8 -5 9 16.66 2.70 8 -5 9 18.06 3.21 12 4 -9 14.89 2.41 12 4 -9 12.91 1.73 -12 -4 9 11.77 1.46 -12 -4 9 13.35 2.14 11 4 -9 61.44 3.09 11 4 -9 62.43 3.78 11 4 -9 66.88 2.80 11 4 -9 63.37 2.74 -11 -4 9 58.59 2.96 -11 -4 9 63.91 3.30 -11 -4 9 64.98 2.64 10 4 -9 98.44 4.50 10 4 -9 94.56 3.94 10 4 -9 94.09 3.64 10 4 -9 100.00 3.73 -10 -4 9 89.41 3.46 -10 -4 9 94.21 4.06 -10 -4 9 95.65 3.77 9 4 -9 118.68 4.33 9 4 -9 115.05 4.59 9 4 -9 120.03 5.02 9 4 -9 121.86 4.30 -9 -4 9 120.65 4.40 -9 -4 9 116.87 4.65 -9 -4 9 116.74 4.15 8 4 -9 14.58 1.23 8 4 -9 18.22 1.86 8 4 -9 15.14 1.52 8 4 -9 15.10 1.33 -8 -4 9 15.42 1.43 -8 -4 9 15.72 1.30 -8 -4 9 14.82 1.66 -8 -4 9 15.11 1.04 7 4 -9 1.34 0.60 7 4 -9 1.06 0.84 7 4 -9 0.99 0.63 -7 -4 9 2.20 0.62 -7 -4 9 0.40 0.76 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144.54 5.83 0 -3 9 159.51 5.66 0 -3 9 155.49 5.57 0 -3 9 160.26 5.87 -1 3 -9 99.54 3.96 -1 3 -9 98.52 4.29 -1 3 -9 96.89 3.92 1 -3 9 96.60 4.18 1 -3 9 100.42 4.00 1 -3 9 100.58 3.82 2 -3 9 30.38 2.20 2 -3 9 32.28 1.75 2 -3 9 32.20 2.01 -3 3 -9 49.11 3.14 3 -3 9 56.20 2.81 3 -3 9 53.62 2.43 3 -3 9 57.99 3.36 -4 3 -9 33.38 2.81 4 -3 9 34.68 2.61 4 -3 9 38.89 2.97 4 -3 9 29.11 3.11 -5 3 -9 96.85 5.01 5 -3 9 101.08 5.18 5 -3 9 100.07 4.57 5 -3 9 103.28 4.94 -6 3 -9 107.61 5.69 6 -3 9 110.89 5.84 6 -3 9 109.85 5.09 6 -3 9 116.01 5.56 -7 3 -9 11.11 2.69 7 -3 9 10.57 1.33 7 -3 9 6.62 1.53 7 -3 9 9.80 2.07 7 -3 9 7.30 2.28 -8 3 -9 4.84 2.71 8 -3 9 0.08 1.59 8 -3 9 3.77 2.52 8 -3 9 -0.45 1.20 8 -3 9 1.42 1.82 8 -3 9 0.66 0.86 13 2 -9 4.15 1.45 -13 -2 9 2.00 1.46 12 2 -9 46.97 2.95 -12 -2 9 44.83 2.86 -12 -2 9 45.44 2.65 11 2 -9 109.76 4.58 -11 -2 9 97.90 4.33 -11 -2 9 105.75 4.21 10 2 -9 34.71 2.31 -10 -2 9 34.14 2.36 -10 -2 9 34.34 1.97 -10 -2 9 33.08 2.10 -10 -2 9 36.76 2.12 9 2 -9 18.42 1.78 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3.94 2.51 3 10 -14 4.63 1.76 -3 -10 14 4.93 3.70 -3 -10 14 7.75 1.85 -3 -10 14 3.09 2.77 2 10 -14 32.59 5.60 2 10 -14 34.68 3.26 -2 -10 14 34.29 3.59 -2 -10 14 39.05 3.83 -2 -10 14 35.37 5.14 1 10 -14 24.30 3.44 1 10 -14 30.19 3.47 -1 -10 14 34.74 3.78 -1 -10 14 31.14 3.62 -1 -10 14 25.63 3.76 0 10 -14 24.17 3.51 0 10 -14 39.66 5.00 0 -10 14 22.47 3.70 0 -10 14 28.92 3.94 6 9 -14 74.01 4.85 6 9 -14 64.57 3.88 -6 -9 14 69.73 4.54 -6 -9 14 67.12 3.72 5 9 -14 8.33 2.35 5 9 -14 9.05 2.33 5 9 -14 6.34 1.71 -5 -9 14 8.90 2.02 -5 -9 14 11.43 1.78 -5 -9 14 4.36 3.75 4 9 -14 1.28 2.05 4 9 -14 -1.26 2.08 4 9 -14 1.07 1.44 -4 -9 14 -2.70 1.46 -4 -9 14 -1.70 2.10 -4 -9 14 -1.12 1.27 3 9 -14 28.06 3.94 3 9 -14 20.24 2.72 3 9 -14 17.54 2.67 -3 -9 14 17.81 2.96 -3 -9 14 21.72 2.68 -3 -9 14 20.78 2.97 2 9 -14 72.52 5.17 2 9 -14 82.17 5.37 2 9 -14 73.61 4.22 -2 -9 14 81.77 5.68 -2 -9 14 75.72 4.40 -2 -9 14 76.58 4.03 -2 -9 14 84.09 4.60 1 9 -14 66.18 4.09 1 9 -14 65.55 5.56 1 9 -14 58.73 5.10 -1 -9 14 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5.48 2 8 -14 106.77 5.69 -2 -8 14 107.28 4.80 -2 -8 14 109.64 6.02 -2 -8 14 97.39 5.05 -2 -8 14 112.13 5.10 1 8 -14 19.01 2.67 1 8 -14 15.48 2.56 1 8 -14 16.72 2.58 -1 -8 14 17.07 2.31 -1 -8 14 15.48 2.75 -1 -8 14 15.22 2.22 -1 -8 14 19.86 2.89 0 8 -14 7.34 1.69 0 8 -14 14.84 3.53 0 8 -14 8.97 2.47 0 -8 14 5.75 2.44 0 -8 14 7.79 1.87 0 -8 14 10.84 2.06 -1 8 -14 4.40 1.83 -1 8 -14 -1.60 1.99 -1 8 -14 7.53 3.89 1 -8 14 2.15 1.85 1 -8 14 2.92 2.88 1 -8 14 4.33 1.45 1 -8 14 1.52 1.70 -2 8 -14 37.43 5.79 -2 8 -14 37.43 4.26 2 -8 14 35.90 4.05 2 -8 14 42.09 4.01 2 -8 14 41.02 2.73 2 -8 14 32.38 5.39 8 7 -14 44.77 3.17 -8 -7 14 43.00 2.51 -8 -7 14 44.79 2.99 7 7 -14 41.07 3.03 7 7 -14 34.09 3.04 7 7 -14 35.93 3.09 -7 -7 14 31.38 3.11 -7 -7 14 31.52 2.53 -7 -7 14 32.36 3.12 -7 -7 14 33.97 2.38 6 7 -14 15.80 2.12 6 7 -14 22.35 2.68 6 7 -14 20.44 2.55 -6 -7 14 20.46 2.09 -6 -7 14 16.88 2.17 -6 -7 14 19.78 2.30 -6 -7 14 20.53 3.00 5 7 -14 6.43 1.67 5 7 -14 9.21 1.69 5 7 -14 4.65 1.66 -5 -7 14 4.44 1.42 -5 -7 14 4.32 1.85 -5 -7 14 4.25 1.25 -5 -7 14 4.02 1.35 4 7 -14 15.80 2.29 4 7 -14 11.46 1.94 -4 -7 14 17.08 2.35 -4 -7 14 14.64 2.28 -4 -7 14 13.35 2.15 -4 -7 14 12.78 2.08 3 7 -14 32.18 3.18 3 7 -14 23.91 2.61 3 7 -14 26.37 2.88 -3 -7 14 25.94 2.57 -3 -7 14 27.51 3.49 -3 -7 14 25.18 2.59 -3 -7 14 26.13 2.51 2 7 -14 66.73 3.75 2 7 -14 71.55 4.26 2 7 -14 55.85 3.91 -2 -7 14 68.31 3.69 -2 -7 14 62.19 3.80 -2 -7 14 64.01 3.49 -2 -7 14 66.55 4.67 1 7 -14 29.83 2.86 1 7 -14 32.86 3.31 1 7 -14 27.38 3.58 -1 -7 14 29.56 2.93 -1 -7 14 34.52 2.60 -1 -7 14 30.42 3.03 -1 -7 14 34.91 4.11 0 7 -14 1.49 2.03 0 7 -14 1.74 1.42 0 7 -14 -0.18 1.60 0 -7 14 0.01 1.43 0 -7 14 1.03 1.51 0 -7 14 0.97 2.28 0 -7 14 1.34 1.34 -1 7 -14 5.40 2.24 -1 7 -14 6.02 2.01 -1 7 -14 9.94 2.08 1 -7 14 5.79 1.75 1 -7 14 8.73 1.94 1 -7 14 6.65 1.50 1 -7 14 6.94 2.58 -2 7 -14 52.54 4.30 -2 7 -14 48.34 4.06 2 -7 14 57.63 3.15 2 -7 14 43.81 4.20 2 -7 14 55.39 4.08 2 -7 14 54.75 5.55 -3 7 -14 56.88 4.60 3 -7 14 47.41 3.06 3 -7 14 48.21 4.50 -9 -6 14 30.75 1.81 8 6 -14 55.00 2.83 8 6 -14 50.67 3.03 -8 -6 14 51.67 3.71 -8 -6 14 53.52 2.48 -8 -6 14 51.10 3.33 -8 -6 14 51.17 2.45 -8 -6 14 50.87 3.27 7 6 -14 29.21 2.94 7 6 -14 28.10 2.45 -7 -6 14 28.04 2.19 -7 -6 14 29.38 2.90 -7 -6 14 28.48 2.00 -7 -6 14 25.37 2.79 6 6 -14 22.91 2.40 6 6 -14 16.84 2.42 6 6 -14 18.26 2.48 -6 -6 14 24.28 1.97 -6 -6 14 18.37 2.80 -6 -6 14 22.67 2.00 -6 -6 14 20.96 2.53 5 6 -14 -0.72 1.19 5 6 -14 -0.15 1.34 5 6 -14 -0.24 1.25 -5 -6 14 0.81 1.04 -5 -6 14 -1.61 1.47 -5 -6 14 -0.29 1.27 -5 -6 14 0.64 1.00 4 6 -14 26.36 2.54 4 6 -14 19.40 2.55 4 6 -14 23.07 2.66 -4 -6 14 25.49 2.30 -4 -6 14 23.07 2.22 -4 -6 14 26.19 3.17 -4 -6 14 29.01 2.55 3 6 -14 42.48 3.16 3 6 -14 47.55 3.35 3 6 -14 45.74 3.11 -3 -6 14 43.84 2.94 -3 -6 14 42.69 2.82 -3 -6 14 47.35 2.98 -3 -6 14 41.55 3.74 2 6 -14 59.14 3.62 2 6 -14 63.00 3.90 2 6 -14 53.97 3.46 -2 -6 14 61.59 3.40 -2 -6 14 57.71 3.37 -2 -6 14 60.31 3.46 -2 -6 14 56.03 4.31 1 6 -14 18.52 2.51 1 6 -14 23.08 3.17 1 6 -14 17.69 2.13 -1 -6 14 20.27 2.87 -1 -6 14 18.02 2.21 -1 -6 14 17.88 2.35 0 6 -14 -0.23 1.28 0 6 -14 1.64 1.51 0 6 -14 0.84 1.88 0 -6 14 2.61 1.40 0 -6 14 -0.21 1.99 0 -6 14 0.16 1.46 0 -6 14 2.43 1.25 -1 6 -14 22.05 2.97 -1 6 -14 14.39 2.03 -1 6 -14 12.53 2.56 1 -6 14 13.42 2.05 1 -6 14 11.74 1.96 1 -6 14 18.30 2.26 1 -6 14 12.65 2.52 -2 6 -14 67.30 4.38 -2 6 -14 93.85 7.92 -2 6 -14 70.90 4.57 2 -6 14 78.29 4.83 2 -6 14 65.24 5.71 2 -6 14 74.55 4.49 2 -6 14 75.25 3.76 -3 6 -14 27.31 3.74 3 -6 14 28.72 3.90 3 -6 14 29.20 2.63 3 -6 14 36.33 4.54 -9 -5 14 45.68 3.74 -9 -5 14 44.02 3.63 -9 -5 14 51.61 3.30 -9 -5 14 48.49 3.11 -8 -5 14 67.98 2.68 -8 -5 14 69.77 4.07 -8 -5 14 70.67 3.82 -8 -5 14 68.68 3.62 7 5 -14 15.92 2.15 7 5 -14 20.09 1.96 7 5 -14 18.03 2.60 -7 -5 14 18.24 2.53 -7 -5 14 17.83 1.47 -7 -5 14 15.39 2.54 -7 -5 14 18.31 1.51 6 5 -14 1.82 1.36 6 5 -14 0.66 1.11 -6 -5 14 -1.04 0.81 -6 -5 14 1.78 1.45 -6 -5 14 1.19 0.93 5 5 -14 2.00 1.23 5 5 -14 4.39 1.32 5 5 -14 4.41 1.53 -5 -5 14 4.12 1.09 -5 -5 14 5.11 1.43 -5 -5 14 4.50 1.11 4 5 -14 61.73 3.48 4 5 -14 58.81 3.42 4 5 -14 55.92 3.30 -4 -5 14 64.00 3.43 -4 -5 14 58.13 3.17 -4 -5 14 60.32 3.03 3 5 -14 43.38 2.88 3 5 -14 43.12 3.13 3 5 -14 42.59 3.02 -3 -5 14 43.71 3.77 -3 -5 14 40.66 2.67 -3 -5 14 46.85 2.97 -3 -5 14 43.30 2.83 2 5 -14 48.90 3.05 2 5 -14 48.64 3.17 2 5 -14 45.97 3.44 -2 -5 14 46.76 3.13 -2 -5 14 51.84 3.13 -2 -5 14 50.15 4.01 -2 -5 14 48.69 2.94 1 5 -14 4.12 1.24 1 5 -14 4.14 1.67 1 5 -14 2.08 1.41 -1 -5 14 4.59 2.12 -1 -5 14 3.81 1.45 -1 -5 14 2.36 1.27 -1 -5 14 6.00 1.47 0 5 -14 18.80 2.44 0 5 -14 20.87 3.27 0 5 -14 16.53 2.55 0 -5 14 15.24 2.61 0 -5 14 17.44 2.29 0 -5 14 19.33 2.79 0 -5 14 17.04 2.41 -1 5 -14 37.52 4.11 -1 5 -14 30.10 3.11 -1 5 -14 31.06 3.63 1 -5 14 34.65 3.41 1 -5 14 37.18 4.46 1 -5 14 40.44 2.80 1 -5 14 38.04 3.20 -2 5 -14 36.67 4.82 -2 5 -14 40.35 3.52 -2 5 -14 36.10 3.41 2 -5 14 36.26 3.53 2 -5 14 45.13 2.96 2 -5 14 42.93 4.93 2 -5 14 41.29 3.90 -3 5 -14 22.64 3.28 3 -5 14 26.72 3.61 3 -5 14 22.71 3.16 3 -5 14 26.93 2.58 -10 -4 14 38.79 4.35 -9 -4 14 59.69 3.36 -9 -4 14 50.49 3.68 -9 -4 14 54.19 3.97 -8 -4 14 39.36 3.08 -8 -4 14 37.72 2.68 7 4 -14 -0.11 1.36 7 4 -14 0.28 1.27 7 4 -14 1.57 0.96 -7 -4 14 1.04 0.59 -7 -4 14 0.92 0.71 -7 -4 14 2.14 1.42 6 4 -14 10.50 1.73 6 4 -14 11.95 1.82 6 4 -14 11.56 1.57 -6 -4 14 12.53 1.46 -6 -4 14 14.82 1.95 5 4 -14 26.80 2.40 5 4 -14 43.45 2.57 5 4 -14 34.42 2.79 -5 -4 14 33.74 2.08 -5 -4 14 38.46 2.80 -5 -4 14 35.69 2.26 4 4 -14 72.59 4.00 4 4 -14 79.04 3.80 4 4 -14 72.79 3.61 -4 -4 14 79.01 3.94 -4 -4 14 78.08 3.58 -4 -4 14 76.09 3.40 3 4 -14 55.11 3.42 3 4 -14 59.62 3.15 3 4 -14 54.19 3.40 -3 -4 14 59.18 3.04 -3 -4 14 56.99 3.34 -3 -4 14 66.70 3.31 2 4 -14 11.03 1.46 2 4 -14 8.01 1.51 2 4 -14 6.66 1.64 -2 -4 14 8.96 1.58 -2 -4 14 8.05 1.67 -2 -4 14 11.83 1.91 1 4 -14 0.36 1.51 1 4 -14 -1.09 1.03 1 4 -14 2.42 1.25 -1 -4 14 -0.01 1.11 -1 -4 14 -1.99 1.01 -1 -4 14 -0.31 1.24 0 4 -14 23.95 3.37 0 4 -14 21.47 2.61 0 4 -14 23.83 2.43 0 -4 14 23.52 2.56 0 -4 14 25.44 2.85 0 -4 14 24.68 3.81 0 -4 14 25.68 2.39 -1 4 -14 32.23 3.17 -1 4 -14 38.09 4.17 -1 4 -14 37.29 2.97 1 -4 14 36.41 3.60 1 -4 14 38.66 2.78 1 -4 14 36.64 3.12 1 -4 14 41.61 4.39 -2 4 -14 26.69 4.32 -2 4 -14 35.26 3.37 -2 4 -14 37.67 3.26 2 -4 14 38.77 3.86 2 -4 14 40.48 4.78 2 -4 14 37.96 2.88 2 -4 14 34.43 3.35 -3 4 -14 13.82 2.31 3 -4 14 14.45 2.38 3 -4 14 11.34 1.78 3 -4 14 12.86 2.63 -10 -3 14 38.97 4.07 -10 -3 14 30.85 2.77 -9 -3 14 29.02 2.48 -9 -3 14 33.17 3.63 -9 -3 14 31.97 3.09 -8 -3 14 14.44 2.01 -8 -3 14 19.40 2.62 -7 -3 14 11.23 1.68 -7 -3 14 8.13 0.82 6 3 -14 23.44 2.39 6 3 -14 22.55 2.14 6 3 -14 21.73 2.69 -6 -3 14 24.78 1.45 -6 -3 14 24.21 2.52 5 3 -14 54.39 2.93 5 3 -14 51.27 3.48 -5 -3 14 52.51 2.73 -5 -3 14 59.53 3.36 -5 -3 14 55.68 2.61 4 3 -14 45.23 2.85 4 3 -14 42.57 2.49 4 3 -14 39.02 2.99 -4 -3 14 43.12 2.98 -4 -3 14 43.33 2.44 -4 -3 14 43.71 2.59 3 3 -14 20.52 1.87 3 3 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11.07 1.42 5 1 -16 30.46 3.39 -5 -1 16 30.40 2.66 4 1 -16 47.17 4.33 -4 -1 16 44.99 3.32 3 1 -16 26.52 4.39 -3 -1 16 29.72 3.19 -2 -1 16 10.79 2.40 6 0 -16 36.45 2.97 -6 0 16 32.59 2.37 5 0 -16 34.21 3.78 -5 0 16 38.80 2.93 4 0 -16 52.75 4.77 -4 0 16 50.28 3.55 3 0 -16 23.73 3.25 -3 0 16 18.48 2.47 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 71400 _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received'