#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 11 _journal_issue 3 _journal_year 2020 _journal_page_first 245 _journal_page_last 249 #=============================================================================== data_GVSU1119C _audit_creation_date 2020-06-25 _audit_creation_method ; Olex2 1.3 (compiled Sep 10 2019 10:52:38 for OlexSys, GUI svn.r5938) ; _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. ; _chemical_formula_moiety 'C17 H19 N O2 S' _chemical_formula_sum 'C17 H19 N O2 S' _chemical_formula_weight 301.412 _chemical_absolute_configuration unk loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.866900026798 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' _space_group_crystal_system 'orthorhombic' _space_group_IT_number 33 _space_group_name_H-M_alt 'P n a 21' _space_group_name_Hall ' P 2c -2n' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y+1/2,z+1/2 4 x+1/2,-y+1/2,z _symmetry_Int_Tables_number 33 _cell_length_a 18.6919(18) _cell_length_b 10.5612(10) _cell_length_c 8.1065(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1600.3(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5268 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 27.193 _cell_measurement_theta_min 2.179 _exptl_absorpt_coefficient_mu 0.206 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6729 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0662 before and 0.0575 after correction. The Ratio of minimum to maximum transmission is 0.9025. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.251 _exptl_crystal_description plate _exptl_crystal_F_000 640.766 _exptl_crystal_size_max 0.316 _exptl_crystal_size_mid 0.273 _exptl_crystal_size_min 0.152 _diffrn_reflns_av_R_equivalents 0.0439 _diffrn_reflns_av_unetI/netI 0.0429 _diffrn_reflns_Laue_measured_fraction_full 1.0000 _diffrn_reflns_Laue_measured_fraction_max 0.9944 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 14455 _diffrn_reflns_point_group_measured_fraction_full 0.9990 _diffrn_reflns_point_group_measured_fraction_max 0.9850 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.18 _diffrn_ambient_temperature 173.15 _diffrn_measured_fraction_theta_full 1.0000 _diffrn_measured_fraction_theta_max 0.9944 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _reflns_Friedel_coverage 0.974 _reflns_limit_h_max 24 _reflns_limit_h_min -23 _reflns_limit_k_max 13 _reflns_limit_k_min -13 _reflns_limit_l_max 10 _reflns_limit_l_min -10 _reflns_number_gt 2960 _reflns_number_total 3619 _reflns_threshold_expression I>=2u(I) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _refine_diff_density_max 0.3207 _refine_diff_density_min -0.2432 _refine_diff_density_rms 0.0510 _refine_ls_abs_structure_details 'Flack, H. D. (1983). Acta Cryst. A39, 876-881.' _refine_ls_abs_structure_Flack 0.02(9) _refine_ls_d_res_high 0.7701 _refine_ls_d_res_low 9.3460 _refine_ls_goodness_of_fit_ref 1.0252 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 33 _refine_ls_number_parameters 191 _refine_ls_number_reflns 3619 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0556 _refine_ls_R_factor_gt 0.0428 _refine_ls_restrained_S_all 1.0252 _refine_ls_shift/su_max 0.0992 _refine_ls_shift/su_mean 0.0049 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.3484P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0984 _refine_ls_wR_factor_ref 0.1079 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C8(H8a,H8b), C11(H11a,H11b) 2.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17) 2.c X=CH2 refined with riding coordinates: C10(H10a,H10b) 2.d Idealised Me refined as rotating group: C7(H7a,H7b,H7c) ; 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_refinement_flags_posn S1 S 0.72184(3) 0.33613(5) 0.78507(9) 0.03235(14) Uani 1.000000 . O1 O 0.73384(9) 0.21606(17) 0.8615(2) 0.0410(4) Uani 1.000000 . O2 O 0.75467(9) 0.44756(18) 0.8521(2) 0.0437(4) Uani 1.000000 . N1 N 0.74850(11) 0.32499(17) 0.5934(2) 0.0311(5) Uani 1.000000 . C1 C 0.62852(11) 0.3604(2) 0.7811(4) 0.0342(5) Uani 1.000000 . C2 C 0.60134(14) 0.4786(3) 0.7373(4) 0.0497(8) Uani 1.000000 . H2 H 0.63262(14) 0.5484(3) 0.7213(4) 0.0597(9) Uiso 1.000000 R C3 C 0.52844(15) 0.4931(3) 0.7177(4) 0.0581(9) Uani 1.000000 . H3 H 0.50991(15) 0.5736(3) 0.6875(4) 0.0697(10) Uiso 1.000000 R C4 C 0.48151(14) 0.3926(3) 0.7411(4) 0.0525(8) Uani 1.000000 . C5 C 0.50959(13) 0.2767(2) 0.7859(4) 0.0447(6) Uani 1.000000 . H5 H 0.47805(13) 0.2076(2) 0.8044(4) 0.0536(7) Uiso 1.000000 R C6 C 0.58238(12) 0.2585(2) 0.8047(3) 0.0370(5) Uani 1.000000 . H6 H 0.60068(12) 0.1775(2) 0.8333(3) 0.0444(6) Uiso 1.000000 R C7 C 0.40163(17) 0.4091(4) 0.7150(6) 0.0799(13) Uani 1.000000 . H7a H 0.3901(3) 0.395(3) 0.5985(9) 0.1199(19) Uiso 1.000000 GR H7b H 0.37561(17) 0.348(2) 0.783(3) 0.1199(19) Uiso 1.000000 GR H7c H 0.3876(3) 0.4952(10) 0.747(3) 0.1199(19) Uiso 1.000000 GR C8 C 0.72467(13) 0.2147(2) 0.4973(3) 0.0367(6) Uani 1.000000 . H8a H 0.76337(13) 0.1898(2) 0.4205(3) 0.0440(7) Uiso 1.000000 R H8b H 0.71644(13) 0.1430(2) 0.5737(3) 0.0440(7) Uiso 1.000000 R C9 C 0.65767(16) 0.2375(3) 0.4000(4) 0.0479(7) Uani 1.000000 . H9 H 0.61540(16) 0.2567(3) 0.4601(4) 0.0574(8) Uiso 1.000000 R C10 C 0.65270(17) 0.2332(3) 0.2400(3) 0.0493(7) Uani 1.000000 . H10a H 0.69372(17) 0.2143(3) 0.1753(3) 0.0592(9) Uiso 1.000000 R H10b H 0.60806(17) 0.2489(3) 0.1878(3) 0.0592(9) Uiso 1.000000 R C11 C 0.76375(13) 0.4402(2) 0.4989(3) 0.0334(5) Uani 1.000000 . H11a H 0.72285(13) 0.4596(2) 0.4256(3) 0.0401(6) Uiso 1.000000 R H11b H 0.77023(13) 0.5124(2) 0.5754(3) 0.0401(6) Uiso 1.000000 R C12 C 0.83103(13) 0.4227(2) 0.3963(3) 0.0314(5) Uani 1.000000 . C13 C 0.89694(14) 0.4158(3) 0.4738(3) 0.0417(7) Uani 1.000000 . H13 H 0.89984(14) 0.4221(3) 0.5905(3) 0.0501(8) Uiso 1.000000 R C14 C 0.95885(15) 0.3996(3) 0.3813(4) 0.0498(8) Uani 1.000000 . H14 H 1.00392(15) 0.3936(3) 0.4349(4) 0.0598(9) Uiso 1.000000 R C15 C 0.95489(17) 0.3922(3) 0.2116(4) 0.0541(8) Uani 1.000000 . H15 H 0.99726(17) 0.3814(3) 0.1484(4) 0.0649(10) Uiso 1.000000 R C16 C 0.89003(18) 0.4003(3) 0.1343(4) 0.0516(8) Uani 1.000000 . H16 H 0.88746(18) 0.3964(3) 0.0173(4) 0.0619(9) Uiso 1.000000 R C17 C 0.82771(14) 0.4143(3) 0.2268(3) 0.0390(6) Uani 1.000000 . H17 H 0.78267(14) 0.4181(3) 0.1727(3) 0.0467(7) Uiso 1.000000 R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0383(3) 0.0324(3) 0.0264(3) -0.0021(2) -0.0018(3) -0.0007(3) O1 0.0499(11) 0.0417(10) 0.0313(10) 0.0018(8) -0.0004(8) 0.0076(8) O2 0.0509(10) 0.0445(10) 0.0357(10) -0.0080(8) -0.0056(8) -0.0070(8) N1 0.0368(10) 0.0302(11) 0.0263(11) -0.0046(9) 0.0016(8) 0.0000(8) C1 0.0374(11) 0.0361(11) 0.0292(11) 0.0011(9) 0.0036(13) -0.0021(12) C2 0.0462(15) 0.0336(13) 0.069(2) 0.0021(11) 0.0066(13) -0.0035(12) C3 0.0499(17) 0.0399(15) 0.084(2) 0.0118(13) 0.0091(16) 0.0012(15) C4 0.0381(14) 0.0521(16) 0.067(2) 0.0062(13) 0.0097(13) -0.0077(14) C5 0.0433(13) 0.0489(14) 0.0418(14) -0.0090(11) 0.0091(15) -0.0046(16) C6 0.0463(13) 0.0367(12) 0.0281(12) -0.0005(10) 0.0066(12) 0.0002(12) C7 0.0431(18) 0.074(2) 0.123(4) 0.0110(16) 0.0069(19) -0.007(2) C8 0.0499(15) 0.0284(13) 0.0316(13) -0.0058(10) 0.0029(11) -0.0018(10) C9 0.0449(16) 0.0566(18) 0.0421(16) -0.0146(14) 0.0053(12) -0.0133(14) C10 0.0540(18) 0.0484(16) 0.0456(17) -0.0036(13) -0.0019(12) -0.0091(12) C11 0.0410(13) 0.0279(12) 0.0313(12) -0.0021(10) -0.0012(10) 0.0055(10) C12 0.0335(12) 0.0260(11) 0.0347(13) -0.0025(10) 0.0018(10) 0.0041(10) C13 0.0398(15) 0.0489(17) 0.0365(15) 0.0005(12) -0.0030(11) 0.0030(12) C14 0.0322(14) 0.0566(19) 0.061(2) 0.0038(13) -0.0033(14) 0.0126(17) C15 0.0446(18) 0.064(2) 0.0536(19) 0.0051(15) 0.0125(14) 0.0079(17) C16 0.0590(19) 0.0580(19) 0.0378(16) 0.0045(16) 0.0042(13) 0.0005(13) C17 0.0363(14) 0.0441(15) 0.0364(13) -0.0013(11) 0.0011(11) 0.0039(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 O1 1.4290(18) . ? S1 O2 1.4342(18) . ? S1 N1 1.636(2) . ? S1 C1 1.763(2) . ? N1 C8 1.471(3) . ? N1 C11 1.466(3) . ? C1 C2 1.394(3) . ? C1 C6 1.392(3) . ? C2 C3 1.381(4) . ? C3 C4 1.390(4) . ? C4 C5 1.380(4) . ? C4 C7 1.518(4) . ? C5 C6 1.382(3) . ? C8 C9 1.500(4) . ? C9 C10 1.302(4) . ? C11 C12 1.519(3) . ? C12 C13 1.385(4) . ? C12 C17 1.378(3) . ? C13 C14 1.390(4) . ? C14 C15 1.380(4) . ? C15 C16 1.367(4) . ? C16 C17 1.393(4) . ? 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 S1 O1 119.78(12) . . ? N1 S1 O1 107.46(10) . . ? N1 S1 O2 106.77(10) . . ? C1 S1 O1 107.00(11) . . ? C1 S1 O2 108.12(11) . . ? C1 S1 N1 107.11(13) . . ? C8 N1 S1 117.88(15) . . ? C11 N1 S1 119.73(16) . . ? C11 N1 C8 116.10(19) . . ? C2 C1 S1 119.71(18) . . ? C6 C1 S1 119.86(17) . . ? C6 C1 C2 120.1(2) . . ? C3 C2 C1 119.2(2) . . ? C4 C3 C2 121.5(3) . . ? C5 C4 C3 118.2(2) . . ? C7 C4 C3 120.9(3) . . ? C7 C4 C5 120.9(3) . . ? C6 C5 C4 121.8(2) . . ? C5 C6 C1 119.1(2) . . ? C9 C8 N1 113.8(2) . . ? C10 C9 C8 125.3(3) . . ? C12 C11 N1 110.3(2) . . ? C13 C12 C11 119.6(2) . . ? C17 C12 C11 121.1(2) . . ? C17 C12 C13 119.3(3) . . ? C14 C13 C12 120.2(2) . . ? C15 C14 C13 120.0(3) . . ? C16 C15 C14 120.1(3) . . ? C17 C16 C15 120.1(3) . . ? C16 C17 C12 120.4(3) . . ? 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 S1 N1 C8 C9 93.17(19) . . . . ? S1 N1 C11 C12 138.42(19) . . . . ? S1 C1 C2 C3 173.2(2) . . . . ? S1 C1 C6 C5 -174.0(2) . . . . ? N1 C8 C9 C10 117.4(3) . . . . ? N1 C11 C12 C13 -70.0(2) . . . . ? N1 C11 C12 C17 110.4(2) . . . . ? C1 C2 C3 C4 0.3(3) . . . . ? C1 C6 C5 C4 1.3(3) . . . . ? C2 C3 C4 C5 0.4(4) . . . . ? C2 C3 C4 C7 -178.5(3) . . . . ? C3 C4 C5 C6 -1.2(4) . . . . ? C11 C12 C13 C14 179.9(3) . . . . ? C11 C12 C17 C16 179.0(3) . . . . ? C12 C13 C14 C15 0.9(4) . . . . ? C12 C17 C16 C15 1.4(4) . . . . ? C13 C14 C15 C16 -0.2(3) . . . . ? C14 C15 C16 C17 -0.9(4) . . . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 1 -0.93 0.06 0 0 -1 -1.09 0.08 0 0 -2 1000 30.97 0 0 2 975.12 31.13 0 0 2 966.04 30.95 0 0 3 0 0.09 0 0 -3 0.06 0.09 0 0 3 0.03 0.05 0 0 4 61.32 2.14 0 0 4 59.92 2.39 0 0 -4 66.58 2.46 0 0 5 -0.01 0.06 0 0 -5 -0.05 0.09 0 0 5 -0.06 0.09 0 0 6 9.45 0.75 0 0 -6 8.67 0.77 0 0 -7 0.03 0.17 0 0 7 0.05 0.15 0 0 8 11.84 1 0 0 -8 12.57 1.07 0 0 9 0.18 0.23 0 0 -9 -0.01 0.22 0 0 10 17.37 1.39 0 0 -10 15.75 1.42 0 -1 0 -0.03 0.03 0 1 0 -0.08 0.02 0 1 1 297.38 9.66 0 -1 1 299.55 9.66 0 1 1 301.85 9.66 0 1 -1 308.43 9.63 0 -1 -1 308.54 9.64 0 1 2 -0.12 0.04 0 -1 -2 -0.18 0.06 0 1 -2 -0.12 0.07 0 1 2 -0.11 0.07 0 -1 2 -0.11 0.07 0 1 -2 -0.01 0.06 0 1 -3 471.78 15.04 0 1 3 470.08 14.83 0 -1 3 463.23 15.03 0 1 3 470.82 15.04 0 1 -3 458.68 14.84 0 -1 3 466.05 14.85 0 -1 -3 474.89 15.06 0 -1 4 -0.07 0.08 0 -1 -4 0.11 0.11 0 1 -4 -0.07 0.08 0 -1 4 0 0.06 0 1 4 0.05 0.06 0 1 4 0.1 0.11 0 -1 5 107.56 3.99 0 1 5 109.89 3.61 0 1 5 108.09 3.99 0 -1 5 108.96 3.66 0 1 -5 104.51 4 0 -1 -5 109.74 4.05 0 1 -6 0.21 0.18 0 1 6 0.01 0.12 0 -1 6 0.04 0.11 0 -1 -6 0.06 0.13 0 1 7 18.31 1.22 0 -1 7 21.94 1.3 0 -1 -7 19.32 1.3 0 1 -7 19.22 1.28 0 -1 -8 -0.05 0.17 0 -1 8 0.06 0.17 0 1 -8 0.04 0.18 0 1 8 -0.13 0.17 0 -1 9 6.09 0.74 0 -1 -9 7.11 0.88 0 1 -9 6.21 0.81 0 1 9 5.28 0.72 0 -1 -10 0.53 0.34 0 -1 10 -0.05 0.25 0 1 10 0.03 0.3 0 1 -10 -0.03 0.26 0 2 0 25.88 1.02 0 -2 0 26.78 1.01 0 -2 1 -0.03 0.07 0 2 -1 -0.09 0.04 0 -2 -1 -0.04 0.05 0 -2 -1 -0.08 0.04 0 2 -1 -0.08 0.06 0 2 1 -0.07 0.06 0 2 1 0.02 0.1 0 2 -2 64.04 2.23 0 2 2 64.27 2.22 0 -2 2 64.3 2.3 0 -2 -2 61.32 2.24 0 2 2 64.43 2.3 0 2 -3 -0.06 0.05 0 2 3 0.02 0.08 0 -2 -3 -0.08 0.06 0 2 3 0 0.07 0 -2 3 -0.06 0.08 0 2 -3 0.09 0.08 0 2 -4 67.26 2.39 0 2 4 68.33 2.36 0 -2 4 66.21 2.4 0 2 -4 65.83 2.57 0 -2 4 68.39 2.6 0 -2 -4 65.85 2.6 0 2 4 67.91 2.6 0 -2 -5 0.11 0.13 0 2 5 0.02 0.07 0 -2 5 -0.03 0.11 0 2 -5 -0.05 0.06 0 2 5 0.05 0.11 0 -2 5 0.05 0.1 0 2 -5 0.11 0.16 0 2 6 20.29 1.25 0 2 -6 23.45 1.32 0 -2 -6 22.96 1.34 0 -2 6 22.4 1.31 0 2 7 -0.09 0.16 0 2 -7 -0.04 0.14 0 -2 7 0.04 0.14 0 -2 -7 0 0.16 0 2 -8 9.93 0.93 0 -2 -8 7.71 0.85 0 2 8 6.78 0.76 0 -2 8 7.92 0.81 0 -2 9 -0.1 0.19 0 2 9 0.15 0.24 0 -2 -9 -0.11 0.18 0 2 -9 0.24 0.27 0 -2 -10 4.68 0.91 0 2 -10 4.82 0.97 0 2 10 3.85 0.78 0 -2 10 4.38 0.81 0 3 0 -0.13 0.07 0 -3 0 -0.08 0.08 0 -3 -1 38.33 1.34 0 3 1 38.66 1.5 0 3 1 38.77 1.49 0 -3 -1 37.87 1.47 0 3 -1 37.5 1.29 0 3 -1 36.44 1.49 0 -3 1 39.39 1.49 0 3 2 -0.08 0.08 0 -3 -2 -0.04 0.07 0 3 -2 -0.08 0.05 0 -3 2 -0.01 0.09 0 3 -2 -0.04 0.08 0 -3 -2 -0.01 0.1 0 3 3 28.14 1.15 0 -3 3 26.82 1.26 0 -3 -3 26.94 1.2 0 3 3 25.85 1.24 0 3 -3 27.77 1.19 0 3 -4 0.08 0.08 0 -3 -4 0.04 0.1 0 3 4 -0.08 0.1 0 -3 4 0.03 0.1 0 3 -4 0.02 0.09 0 3 4 0 0.08 0 3 -5 5.14 0.52 0 -3 5 5.05 0.53 0 -3 5 5.79 0.46 0 -3 -5 5.51 0.56 0 3 5 4.58 0.51 0 3 5 5.19 0.4 0 3 -5 5.65 0.44 0 3 -6 0.23 0.18 0 -3 6 0.13 0.17 0 3 6 0.06 0.13 0 -3 -6 -0.07 0.13 0 -3 7 1.1 0.39 0 3 7 0.26 0.22 0 3 -7 0.98 0.34 0 -3 -7 0.79 0.34 0 3 8 0.17 0.2 0 -3 -8 -0.02 0.18 0 -3 8 -0.03 0.18 0 3 -8 -0.03 0.17 0 -3 -9 0.04 0.25 0 -3 9 0.04 0.24 0 3 -9 -0.13 0.24 0 3 9 -0.12 0.19 0 3 10 -0.14 0.28 0 3 -10 0.21 0.29 0 -3 10 -0.31 0.22 0 -3 -10 -0.04 0.35 0 -4 0 4.59 0.38 0 4 0 5.09 0.42 0 -4 -1 0.09 0.1 0 4 1 0.01 0.08 0 -4 1 0 0.08 0 4 -1 -0.02 0.03 0 4 -1 -0.05 0.08 0 -4 -1 -0.03 0.04 0 -4 -2 28.33 1.15 0 4 2 28.61 1.29 0 4 -2 29.48 1.1 0 4 -2 27.9 1.28 0 -4 2 28.53 1.3 0 4 2 27.35 1.25 0 -4 -2 29.54 1.29 0 -4 -3 0.01 0.09 0 4 3 -0.03 0.09 0 4 -3 0.07 0.1 0 -4 3 0.04 0.11 0 4 -3 -0.02 0.07 0 -4 -3 0.14 0.11 0 4 4 0.91 0.26 0 -4 -4 1.05 0.27 0 -4 4 1.19 0.31 0 4 -4 1.5 0.29 0 4 4 1.21 0.24 0 4 -5 0.02 0.13 0 4 -5 -0.02 0.12 0 -4 5 -0.09 0.08 0 -4 -5 0.13 0.14 0 4 5 0.04 0.1 0 4 5 0.04 0.12 0 -4 6 9.64 0.85 0 4 6 12.55 0.93 0 -4 -6 10.19 0.86 0 4 -6 12.22 0.88 0 4 7 -0.07 0.17 0 -4 7 -0.08 0.16 0 4 -7 0.03 0.15 0 -4 -7 -0.03 0.19 0 4 -8 1.4 0.45 0 4 8 2.15 0.54 0 -4 8 2 0.55 0 -4 -8 2.75 0.64 0 4 9 0.25 0.3 0 -4 9 -0.15 0.2 0 -4 -9 0.34 0.31 0 4 -9 0.1 0.23 0 -4 10 1.27 0.47 0 4 -10 1.35 0.56 0 4 10 1.36 0.46 0 -4 -10 0.45 0.46 0 -5 0 0.09 0.1 0 5 0 -0.01 0.1 0 -5 -1 34.67 1.52 0 -5 -1 35.13 1.23 0 5 1 36.11 1.57 0 5 -1 32.97 1.54 0 -5 1 34.68 1.53 0 5 2 -0.11 0.08 0 5 2 -0.01 0.1 0 -5 -2 -0.02 0.06 0 5 -2 0 0.05 0 -5 2 -0.05 0.1 0 5 -2 0.03 0.09 0 -5 -2 -0.04 0.09 0 5 -3 15.7 0.75 0 -5 -3 15.26 0.9 0 5 3 14.69 0.88 0 -5 -3 14.95 0.8 0 5 3 16.72 0.96 0 -5 3 14.61 0.93 0 5 -3 15.25 0.92 0 5 4 0.04 0.1 0 5 4 0.02 0.12 0 -5 4 0.05 0.12 0 -5 -4 0.02 0.11 0 5 -4 -0.04 0.07 0 -5 -4 -0.03 0.1 0 5 -4 0.02 0.1 0 5 5 54.99 2.18 0 5 5 50.81 2.35 0 -5 5 53.44 2.43 0 5 -5 53.82 2.25 0 -5 -5 53.34 2.3 0 -5 6 0.02 0.16 0 -5 -6 -0.13 0.15 0 5 6 0.11 0.16 0 5 -6 0.21 0.18 0 5 7 14.26 1.11 0 5 -7 12.73 1 0 -5 7 11.54 1.02 0 -5 -7 13.69 1.08 0 -5 8 0.02 0.27 0 5 -8 -0.03 0.2 0 -5 -8 -0.32 0.19 0 5 8 0.08 0.22 0 5 9 13.73 1.22 0 -5 -9 11.24 1.18 0 -5 9 12.28 1.18 0 5 -9 11.72 1.11 0 6 0 39.33 1.81 0 -6 0 40.23 1.75 0 6 1 0.11 0.14 0 -6 -1 -0.01 0.04 0 -6 1 0.12 0.11 0 -6 -1 -0.01 0.09 0 6 -1 -0.02 0.11 0 -6 -2 28.3 1.15 0 6 2 28.54 1.42 0 6 -2 28.99 1.05 0 -6 -2 27.28 1.38 0 -6 2 27.1 1.41 0 6 -2 30.14 1.46 0 -6 3 0.07 0.14 0 6 -3 0.04 0.12 0 6 3 -0.03 0.11 0 6 3 -0.11 0.08 0 6 -3 -0.02 0.07 0 -6 -3 0.05 0.11 0 -6 -3 -0.06 0.09 0 6 -4 48.6 2.17 0 6 4 47.63 2.21 0 6 -4 49.6 1.95 0 -6 -4 49.51 2.06 0 -6 -4 48.39 2.18 0 -6 4 49.06 2.24 0 -6 5 -0.08 0.13 0 6 -5 0.04 0.14 0 6 -5 0.04 0.15 0 6 5 -0.13 0.12 0 -6 -5 -0.05 0.13 0 -6 -5 -0.02 0.13 0 6 5 0 0.13 0 -6 -6 25 1.46 0 6 -6 25.45 1.63 0 -6 6 26.11 1.57 0 -6 -6 25.72 1.52 0 6 6 23.41 1.5 0 -6 -7 0.07 0.19 0 -6 7 0.02 0.2 0 6 -7 -0.04 0.19 0 6 7 0.02 0.19 0 6 8 9.79 0.98 0 -6 -8 8.06 0.91 0 -6 8 8.52 0.96 0 -6 -9 0.02 0.25 0 -6 9 -0.33 0.25 0 6 9 0.18 0.3 0 -7 0 -0.03 0.11 0 7 0 0.05 0.14 0 7 -1 72.89 3 0 7 1 73.02 2.99 0 -7 1 73.16 2.95 0 -7 -1 73.34 2.96 0 7 -2 0.14 0.14 0 7 2 -0.06 0.11 0 -7 -2 -0.11 0.09 0 -7 2 -0.01 0.11 0 -7 -3 1.23 0.35 0 -7 3 1.06 0.34 0 7 3 1.04 0.32 0 7 -3 1.87 0.43 0 7 -4 -0.03 0.11 0 7 4 0.02 0.14 0 -7 4 0.03 0.16 0 -7 -4 0.04 0.12 0 7 4 0.02 0.14 0 -7 -5 0.58 0.3 0 7 -5 1.45 0.42 0 -7 5 0.61 0.3 0 7 5 0.61 0.29 0 7 5 0.56 0.23 0 -7 -6 -0.08 0.15 0 -7 6 0.13 0.2 0 7 6 0 0.19 0 -7 7 3.4 0.74 0 7 7 3.05 0.65 0 -7 -7 2.65 0.62 0 -7 8 0.06 0.23 0 -7 -8 -0.11 0.23 0 7 8 -0.14 0.29 0 -7 9 -0.26 0.29 0 7 9 -0.07 0.35 0 -7 -9 -0.15 0.24 0 8 0 1.8 0.45 0 -8 0 2.39 0.47 0 8 -1 0.03 0.15 0 -8 -1 0.09 0.15 0 -8 1 0 0.1 0 8 1 0.18 0.17 0 -8 -2 15.17 1.05 0 -8 2 15.06 1.06 0 8 2 16.86 1.12 0 8 -2 15.46 1.11 0 8 -3 -0.07 0.12 0 -8 3 0.01 0.16 0 8 3 -0.03 0.13 0 -8 -3 0 0.12 0 -8 4 2.24 0.52 0 8 -4 2.75 0.54 0 -8 -4 2.83 0.56 0 8 4 2.82 0.45 0 8 -5 -0.03 0.22 0 -8 -5 -0.08 0.17 0 -8 5 0.01 0.17 0 8 5 0.11 0.21 0 -8 -6 1.81 0.49 0 8 6 1.56 0.49 0 -8 6 1.93 0.53 0 8 7 -0.16 0.24 0 -8 7 -0.01 0.21 0 -8 -7 0.16 0.25 0 8 8 1.03 0.47 0 -8 8 0.61 0.42 0 -8 -8 0.61 0.37 0 -9 0 0.16 0.18 0 9 0 0.05 0.17 0 -9 -1 17.19 1.15 0 9 1 16.93 1.2 0 9 -1 16.23 1.2 0 -9 1 16.28 1.16 0 9 2 0.01 0.19 0 -9 2 -0.15 0.15 0 9 -2 -0.15 0.13 0 -9 -2 -0.02 0.16 0 -9 3 2.62 0.54 0 9 3 1.15 0.38 0 9 -3 1.83 0.48 0 -9 -3 2.15 0.49 0 9 4 -0.2 0.15 0 -9 4 0.01 0.22 0 -9 -4 -0.06 0.17 0 9 -4 0.15 0.2 0 -9 5 2.98 0.67 0 9 5 3.49 0.7 0 -9 -5 3.12 0.63 0 9 -5 3.35 0.69 0 -9 6 0.15 0.25 0 9 6 -0.01 0.25 0 -9 -6 -0.09 0.21 0 -9 7 0.49 0.35 0 9 7 0.51 0.38 0 -9 -7 0.56 0.37 0 10 0 0.33 0.27 0 -10 0 0.75 0.31 0 -10 -1 0.31 0.23 0 10 1 -0.13 0.18 0 -10 1 -0.03 0.15 0 10 -1 0.1 0.23 0 -10 -2 5.68 0.71 0 -10 2 7.4 0.8 0 10 2 7.66 0.83 0 10 -2 5.9 0.78 0 -10 -3 -0.15 0.14 0 -10 3 0.02 0.17 0 10 -3 -0.19 0.16 0 10 3 0.04 0.19 0 -10 -4 11.67 1.06 0 10 -4 12.82 1.12 0 -10 4 10.9 1.06 0 10 4 12.96 1.07 0 -10 5 0.08 0.26 0 -10 -5 0.04 0.25 0 10 -5 0.13 0.3 0 -10 6 6.08 0.87 0 -10 -6 5.13 0.75 0 -10 -7 0.21 0.28 0 -10 7 -0.13 0.21 0 -11 0 -0.08 0.19 0 11 0 -0.17 0.18 0 -11 -1 1.96 0.53 0 11 1 1.34 0.45 0 11 -1 1.52 0.47 0 -11 1 1.92 0.51 0 11 -2 -0.15 0.22 0 -11 2 -0.04 0.22 0 -11 -2 -0.11 0.18 0 11 2 0.18 0.24 0 11 -3 3.7 0.76 0 -11 -3 3.77 0.74 0 11 3 4.21 0.66 0 -11 3 5.17 0.71 0 11 4 0.15 0.28 0 -11 4 0.17 0.31 0 11 -4 -0.02 0.24 0 -11 -4 0.02 0.2 0 11 -5 9.36 1.07 0 -11 -5 10.14 1.06 0 -11 5 8.91 1.03 0 -11 6 0.13 0.29 0 -11 -6 0.08 0.3 0 12 0 12.58 1.21 0 -12 0 9.65 1.01 0 -12 -1 -0.03 0.21 0 12 -1 -0.08 0.27 0 -12 1 0.22 0.25 0 12 1 0.13 0.25 0 -12 2 5.79 0.81 0 12 -2 6.39 0.89 0 -12 -2 5.54 0.77 0 12 2 6.11 0.82 0 -12 -3 0.23 0.26 0 12 3 0.09 0.23 0 12 -3 0 0.25 0 -12 3 -0.15 0.27 0 12 -4 1.08 0.48 0 -12 -4 0.98 0.43 0 -12 4 1.3 0.53 0 12 4 1.01 0.4 0 12 -5 -0.16 0.27 0 -13 0 0.47 0.37 0 13 0 -0.03 0.29 0 13 1 1.12 0.5 0 -13 -1 1.51 0.5 0 13 -1 0.92 0.49 0 -13 1 0.69 0.37 0 13 -2 0.15 0.37 0 -13 2 -0.17 0.24 0 13 2 -0.03 0.29 0 -13 -2 -0.28 0.23 0 13 -3 3.62 0.8 0 13 3 1.6 0.58 -1 0 1 -0.22 0.04 1 0 1 -0.22 0.05 -1 0 -1 -0.28 0.04 1 0 -1 -0.2 0.05 1 0 -2 -0.1 0.07 -1 0 2 -0.05 0.07 -1 0 2 -0.07 0.06 1 0 2 -0.07 0.08 -1 0 -2 -0.09 0.08 1 0 3 -0.03 0.08 -1 0 3 -0.04 0.07 1 0 3 -0.03 0.03 -1 0 -3 -0.05 0.07 -1 0 3 -0.13 0.04 1 0 -3 0.03 0.09 -1 0 4 -0.02 0.08 1 0 4 0.01 0.04 1 0 -4 0.09 0.12 -1 0 4 0 0.06 1 0 4 -0.05 0.09 -1 0 -4 0.07 0.12 -1 0 5 0.01 0.07 1 0 5 0.1 0.08 -1 0 5 -0.06 0.08 1 0 -5 0.03 0.1 1 0 5 -0.03 0.1 -1 0 -5 0.14 0.14 1 0 6 0.18 0.15 1 0 -6 -0.06 0.12 -1 0 6 0.08 0.11 -1 0 -6 0.06 0.16 1 0 -7 0.01 0.16 -1 0 -7 -0.14 0.14 1 0 7 -0.02 0.14 -1 0 7 -0.04 0.12 -1 0 8 -0.02 0.16 1 0 -8 0.13 0.21 1 0 8 0.1 0.19 -1 0 -8 0.28 0.24 1 0 -9 -0.18 0.22 1 0 9 0.04 0.22 -1 0 9 -0.16 0.18 -1 0 -9 -0.1 0.21 1 0 -10 -0.37 0.26 -1 0 10 0.04 0.28 1 0 10 0.07 0.29 -1 0 -10 -0.14 0.28 -1 -1 0 0.19 0.07 1 1 0 0.17 0.05 1 1 0 0.07 0.06 -1 1 0 0.24 0.08 1 -1 0 0.13 0.04 1 1 1 30.33 1.04 -1 1 -1 30.92 1.06 1 -1 -1 30.35 1.08 1 1 1 30.11 1.1 -1 -1 1 29.23 1.08 1 -1 1 29.45 1.1 -1 1 1 29.89 1.07 -1 -1 -1 30.18 1.08 1 1 2 169.6 5.4 -1 -1 2 165.31 5.5 -1 1 -2 171.55 5.43 1 1 2 168.96 5.58 1 -1 -2 165.69 5.56 -1 1 -2 170.33 5.55 -1 -1 2 172.76 5.55 -1 1 2 165.5 5.48 1 1 -2 171.46 5.55 1 -1 2 168.61 5.58 1 1 -2 171.15 5.5 -1 -1 -2 166.83 5.56 -1 1 2 171.92 5.54 -1 1 -3 109.18 3.56 1 -1 -3 110.98 3.83 -1 1 -3 106.68 3.78 -1 -1 3 112.21 3.67 1 1 3 109.13 3.53 1 1 3 110.69 3.81 -1 -1 3 104.96 3.75 -1 1 3 105.65 3.75 -1 1 3 109.97 3.64 1 -1 3 108.95 3.8 1 1 -3 108.99 3.79 1 1 -3 109.34 3.65 -1 -1 -3 110.21 3.81 -1 -1 4 39.04 1.65 1 1 4 37.76 1.33 1 -1 -4 38.84 1.68 -1 -1 4 40.1 1.49 1 1 4 38.19 1.66 -1 1 -4 36.69 1.64 -1 1 4 37.75 1.45 -1 1 4 37.87 1.62 -1 -1 -4 38.31 1.67 1 1 -4 39.06 1.68 1 -1 4 38.67 1.68 1 -1 4 38.94 1.38 -1 -1 5 20.17 0.9 1 -1 -5 19.81 1.12 -1 1 -5 20.21 1.12 1 1 5 18.72 1.08 -1 -1 5 17.79 1.04 1 -1 5 19.17 0.79 -1 1 5 19.11 0.86 -1 1 5 18.5 1.05 1 1 -5 19.32 1.1 1 -1 5 20.54 1.13 -1 -1 -5 18.31 1.1 1 1 6 2.99 0.42 -1 1 -6 2.39 0.48 -1 -1 6 1.33 0.34 1 -1 -6 1.47 0.36 1 -1 6 1.69 0.4 -1 -1 -6 1.91 0.41 1 1 -6 2.31 0.46 -1 1 6 2.06 0.41 1 -1 -7 3.23 0.51 -1 1 -7 3.9 0.55 -1 -1 7 3.32 0.47 1 1 7 3.32 0.5 1 1 -7 3.9 0.54 1 -1 7 3.35 0.49 -1 -1 -7 3.3 0.52 -1 1 7 3.89 0.52 -1 1 -8 0.59 0.32 1 1 8 0.13 0.22 -1 -1 8 0.45 0.27 1 -1 -8 0.47 0.28 1 -1 8 0.95 0.37 1 1 -8 0.46 0.3 -1 1 8 0.2 0.21 -1 -1 -8 1.37 0.43 -1 1 -9 1.06 0.42 1 -1 -9 1.32 0.49 -1 -1 9 0.57 0.33 1 1 9 0.66 0.33 -1 -1 -9 0.53 0.33 1 1 -9 0.47 0.31 -1 1 9 0.95 0.4 1 -1 9 0.84 0.37 1 -1 -10 0.24 0.32 1 1 10 0.03 0.25 -1 -1 10 -0.1 0.23 -1 1 -10 0.01 0.23 -1 1 10 0.05 0.29 1 -1 10 0.37 0.33 -1 -1 -10 -0.17 0.23 1 1 -10 -0.05 0.27 -1 2 0 623.8 19.81 1 2 0 596.7 19.74 -1 -2 0 636.69 19.78 1 -2 0 602.41 19.8 1 2 0 646.77 19.81 1 -2 0 644.74 19.78 1 -2 -1 488.53 15.68 -1 -2 1 485.09 15.7 1 2 1 490.76 15.72 -1 2 -1 491.32 15.7 -1 2 -1 495.84 15.6 1 -2 -1 494.11 15.63 1 2 -1 490.61 15.6 1 2 -1 494.79 15.72 -1 2 1 512.92 15.7 1 -2 1 491.07 15.72 -1 -2 -1 499.52 15.63 -1 -2 -1 494.26 15.71 1 2 2 47.52 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-2 -2 8.15 0.98 -21 2 -2 7.2 0.93 21 2 -2 9.93 1.07 21 -2 2 11.3 1.17 -21 2 2 9.65 1.12 -21 -2 -2 10.38 1.08 -21 -2 3 2.28 0.68 21 -2 -3 2.39 0.66 21 2 3 2.42 0.69 -21 2 -3 1.13 0.49 21 -2 3 3.24 0.76 -21 -2 -3 4.03 0.82 -21 2 3 2.99 0.77 21 2 -3 2.65 0.7 21 -2 -4 2.07 0.64 21 2 4 1.36 0.56 -21 2 -4 2.14 0.66 -21 -2 4 1.88 0.65 21 -2 4 3.84 0.84 21 2 -4 2.15 0.68 -21 2 4 2.72 0.76 -21 -2 -4 1.86 0.65 21 3 0 0.56 0.34 -21 -3 0 0.88 0.45 -21 3 0 1.24 0.54 21 -3 0 0.91 0.44 21 3 1 2.7 0.66 21 -3 -1 3.75 0.77 -21 3 -1 1.96 0.59 -21 -3 1 5.05 0.8 21 3 -1 3.13 0.69 -21 -3 -1 3.54 0.75 21 -3 1 2.94 0.69 -21 3 1 3.7 0.86 21 3 2 2.62 0.71 21 -3 -2 2.08 0.58 -21 -3 2 2.83 0.76 -21 3 -2 2.14 0.6 -21 3 2 3.84 0.85 21 3 -2 3.77 0.78 21 -3 2 2.11 0.62 -21 -3 -2 2.17 0.64 21 -3 -3 3.25 0.75 -21 -3 3 4.3 0.94 21 3 3 3.73 0.86 21 -3 3 5.13 0.81 -21 -3 -3 5.06 0.77 -21 3 3 3.51 0.85 21 3 -3 4.47 0.87 -21 -3 4 0.65 0.47 21 -3 -4 0.42 0.3 -21 3 -4 0.16 0.35 21 3 -4 0.87 0.44 21 -3 4 0.18 0.35 -21 3 4 0.5 0.42 -21 -3 -4 0.43 0.39 21 4 0 0.04 0.33 21 -4 0 -0.13 0.27 -21 4 0 0.23 0.32 -21 -4 0 -0.22 0.25 21 4 1 1.78 0.57 -21 4 -1 0.81 0.43 -21 -4 1 1.26 0.57 21 -4 -1 0.47 0.32 -21 4 1 0.87 0.49 21 -4 1 1.53 0.54 -21 -4 -1 0.83 0.42 -21 -4 -1 1.79 0.57 21 4 -1 0.53 0.36 -21 -4 2 1.57 0.58 -21 4 -2 1.89 0.54 21 4 2 1.21 0.49 21 -4 -2 1.47 0.52 -21 4 2 2.38 0.73 -21 -4 -2 1.95 0.58 21 -4 2 2.52 0.69 21 4 -2 3.78 0.78 21 -4 -3 0.87 0.43 -21 4 -3 0.46 0.39 -21 -4 3 0.45 0.46 21 4 3 0.68 0.46 21 4 -3 -0.02 0.32 21 -4 3 0.3 0.34 -21 4 3 0.03 0.35 -21 -4 -3 0.64 0.42 -21 4 -4 1.08 0.55 21 -4 -4 1.33 0.54 -21 -4 -4 0.95 0.48 21 -4 4 0.95 0.53 21 4 -4 1.13 0.51 -21 -5 0 0.25 0.39 21 5 0 0.04 0.31 21 -5 0 -0.09 0.23 -21 5 0 0.11 0.3 -21 -5 1 0.46 0.43 -21 5 -1 0.58 0.42 21 5 1 -0.13 0.28 21 -5 -1 0.18 0.29 -21 -5 -1 -0.1 0.34 21 -5 1 0.66 0.39 -21 5 1 -0.02 0.34 -21 -5 -1 0.41 0.36 21 5 -1 0.25 0.33 21 -5 -2 0.33 0.31 -21 -5 2 -0.11 0.29 -21 5 -2 0.48 0.38 21 5 2 0.28 0.33 -21 -5 -2 0.42 0.34 21 5 -2 0.4 0.35 21 -5 2 0.02 0.31 -21 5 2 0.67 0.45 -21 -5 3 0.02 0.41 21 -5 -3 0.33 0.36 21 5 3 0.11 0.36 -21 5 -3 0.86 0.39 -21 -5 -3 0.15 0.36 21 -5 3 -0.08 0.29 -21 5 3 0.54 0.47 21 5 -3 0.27 0.36 -21 6 0 3.57 0.84 21 6 0 2.99 0.73 21 -6 0 2.61 0.64 -21 -6 0 1.12 0.54 21 6 1 0.16 0.33 -21 6 -1 -0.14 0.28 -21 6 -1 -0.14 0.31 -21 -6 1 0.13 0.41 21 -6 -1 0.1 0.28 21 6 -1 0.3 0.36 -21 -6 -1 0.24 0.4 21 -6 1 0.22 0.34 -21 6 1 0.14 0.36 -21 6 -2 0.98 0.43 21 6 2 0.64 0.43 -21 -6 2 0.33 0.41 21 -6 -2 0.34 0.36 -22 0 0 0.35 0.36 22 0 0 2.27 0.66 -22 0 1 7.53 0.96 -22 0 -1 6.27 0.85 22 0 1 6.98 0.93 22 0 -1 6.73 0.9 -22 0 -2 2.69 0.67 22 0 -2 3.45 0.76 -22 0 2 4.05 0.89 22 0 2 2.96 0.74 22 0 3 5.9 0.92 -22 0 -3 5.74 0.86 22 0 -3 6.42 0.91 -22 0 3 7.56 1.01 22 0 4 2.01 0.8 -22 0 -4 5.24 1.15 -22 0 4 2.02 0.74 -22 -1 0 0.09 0.31 -22 1 0 0.7 0.43 22 1 0 0.8 0.4 22 -1 0 0.18 0.28 -22 1 -1 1.25 0.53 -22 -1 1 1.91 0.59 22 1 1 1.55 0.54 22 -1 -1 0.7 0.42 -22 1 1 1.95 0.62 -22 -1 -1 2.04 0.63 22 -1 1 2.31 0.66 22 1 -1 1.84 0.56 -22 -1 2 0.33 0.34 -22 1 -2 -0.19 0.22 22 1 2 0 0.26 22 -1 -2 0.15 0.3 -22 -1 -2 0.18 0.31 22 -1 2 0.08 0.34 -22 1 2 0.13 0.29 22 1 -2 0.59 0.41 -22 -1 3 1.55 0.58 -22 1 -3 1.73 0.6 22 1 3 3.03 0.74 22 -1 -3 2.35 0.66 -22 1 3 2.18 0.67 -22 -1 -3 2.25 0.67 22 -1 3 2.71 0.75 22 1 -3 3.38 0.83 22 1 -4 1.54 0.76 22 2 0 1.12 0.47 22 -2 0 0.89 0.44 -22 -2 0 0.33 0.36 -22 2 0 0.83 0.45 -22 2 -1 -0.05 0.28 22 2 1 0.32 0.34 22 -2 -1 -0.15 0.23 -22 -2 1 0.09 0.29 -22 -2 -1 0.04 0.26 22 2 -1 0.09 0.25 -22 2 1 0.22 0.29 22 -2 1 0.07 0.3 -22 -2 2 0.93 0.48 22 -2 -2 1.64 0.57 22 2 2 0.04 0.34 -22 2 -2 0.74 0.39 -22 -2 -2 0.89 0.49 22 -2 2 0.08 0.31 22 2 -2 0.83 0.41 -22 2 2 0.42 0.47 22 -2 -3 0.06 0.34 22 2 3 0.87 0.43 -22 -2 3 0.15 0.34 -22 2 -3 0.55 0.37 22 2 -3 -0.24 0.27 -22 2 3 0.61 0.48 22 -2 3 0.88 0.5 -22 -2 -3 0.28 0.33 22 -3 0 0.62 0.35 -22 3 0 1.1 0.5 -22 -3 0 1.15 0.52 22 3 0 1.08 0.48 -22 3 -1 1.34 0.52 -22 -3 1 2 0.65 22 3 1 1.58 0.55 22 -3 -1 2.06 0.6 22 3 -1 0.69 0.43 -22 -3 -1 2.06 0.61 -22 3 1 2.51 0.7 -22 -3 -1 1.87 0.6 22 -3 1 1.36 0.55 22 -3 -2 -0.05 0.27 -22 -3 2 -0.07 0.35 -22 3 -2 0.12 0.29 22 3 2 -0.1 0.29 -22 -3 -2 0.03 0.35 -22 3 2 0 0.36 22 3 -2 0.2 0.32 22 -3 2 0.12 0.35 22 -3 -3 -0.04 0.33 22 3 3 0.02 0.34 -22 -3 3 -0.23 0.36 -22 3 -3 0.25 0.3 -22 -3 -3 0.18 0.33 22 -3 3 0.73 0.48 -22 3 3 0.68 0.47 22 3 -3 0.13 0.35 -22 4 0 1.12 0.49 22 -4 0 0.55 0.39 -22 -4 0 0.8 0.42 22 4 0 0.74 0.46 22 4 1 1.78 0.62 -22 4 -1 2.42 0.7 22 -4 -1 1.41 0.51 -22 -4 1 3.89 0.86 -22 -4 -1 3 0.73 22 4 -1 2.49 0.68 22 -4 1 1.8 0.6 -22 -4 -1 3.15 0.76 -22 4 1 3.24 0.81 -22 -4 2 1.3 0.55 -22 4 -2 1.33 0.52 22 4 2 1.62 0.58 22 -4 -2 0.97 0.44 -22 -4 -2 1.05 0.46 22 4 -2 0.98 0.5 22 -4 2 1.48 0.56 -22 4 2 2.43 0.75 -22 4 -3 1.89 0.56 22 4 3 1.25 0.56 22 -4 -3 0.66 0.48 22 -4 3 2.13 0.67 -22 -4 -3 0.66 0.46 22 4 -3 1.7 0.57 22 5 0 2.06 0.61 -22 -5 0 1.79 0.63 -22 5 0 2.41 0.75 22 -5 0 1.55 0.51 22 -5 -1 0.01 0.32 -22 5 -1 0.52 0.44 22 5 1 0.2 0.38 -22 -5 1 0.07 0.32 -22 5 -1 0.37 0.34 -22 -5 -1 0.6 0.4 -22 5 1 0.36 0.45 22 5 -1 0.92 0.42 22 -5 1 0.83 0.49 22 -5 -2 4.58 0.89 -22 5 -2 4.13 0.89 22 5 2 3.96 0.85 22 -5 2 5.09 0.95 22 5 -2 5.16 0.79 -22 -5 -2 4.71 0.94 -23 0 0 0.08 0.29 23 0 0 0.11 0.29 23 0 1 -0.15 0.24 23 0 -1 -0.03 0.25 -23 0 -1 0.03 0.27 -23 0 1 0.21 0.36 23 0 2 -0.05 0.32 -23 0 -2 -0.09 0.29 -23 0 2 -0.14 0.26 23 0 -2 0.01 0.24 -23 1 0 0.22 0.29 23 1 0 -0.05 0.25 23 -1 0 0.1 0.36 -23 -1 0 -0.24 0.28 -23 1 -1 0.27 0.38 23 1 1 0.14 0.31 -23 -1 1 0.09 0.32 23 -1 -1 -0.05 0.3 -23 1 1 0.01 0.31 -23 -1 -1 0.01 0.3 23 -1 1 0.33 0.39 23 1 -1 0.07 0.29 23 -1 -2 -0.07 0.27 -23 1 -2 0.28 0.28 23 1 2 0.16 0.37 -23 -1 2 0.9 0.54 23 1 -2 0.13 0.29 -23 1 2 0.34 0.39 23 -1 2 0.14 0.36 -23 -1 -2 0.28 0.35 23 2 0 0.15 0.32 23 -2 0 0.33 0.34 -23 2 0 -0.03 0.27 -23 -2 0 0.53 0.36 -23 2 -1 4.72 0.93 23 -2 -1 3.46 0.76 23 2 1 6.52 0.97 -23 -2 1 3 0.76 -23 -2 -1 4.21 0.88 -23 -2 -1 4.02 0.95 23 2 -1 2.85 0.76 -23 2 1 5.11 1 23 -2 1 4.24 0.88 -23 2 -2 0.02 0.28 23 -2 -2 0.19 0.27 -23 -2 2 0.16 0.36 23 2 2 -0.23 0.31 23 -2 2 -0.1 0.34 23 2 -2 -0.03 0.35 -23 2 2 0.49 0.41 -23 -2 -2 -0.27 0.28 -23 -3 0 2.38 0.69 -23 3 0 1.83 0.67 23 -3 0 0.71 0.39 23 3 0 1.65 0.6 -23 3 -1 1.72 0.58 -23 -3 1 0.57 0.39 23 -3 -1 0.29 0.36 23 3 1 1.45 0.58 -23 -3 -1 0.28 0.37 -23 3 1 0.64 0.47 23 -3 1 0.06 0.39 23 3 -1 0.02 0.34 -23 -3 2 2.33 0.82 23 -3 -2 2.28 0.63 23 3 2 3.18 0.79 -23 3 -2 3.1 0.79 -23 -3 -2 3.25 0.77 23 -3 2 2.54 0.77 23 3 -2 3.43 0.77 23 4 0 0.31 0.4 -23 4 0 0.6 0.44 -23 -4 0 0.26 0.38 23 -4 0 -0.07 0.29 -23 -4 1 0.53 0.42 23 4 1 -0.2 0.32 23 -4 -1 0.46 0.35 -23 4 -1 0.86 0.46 -23 4 -1 0.37 0.42 23 -4 1 0.81 0.45 23 4 -1 0.96 0.48 -23 4 1 0.86 0.51 -23 -4 -1 0.9 0.47 -24 0 0 0.4 0.42 -24 0 1 3.26 0.79 -24 1 0 0.13 0.4 -24 -1 0 0.29 0.33 -24 -1 1 0.34 0.44 -24 1 1 0.29 0.39 -24 2 0 0.13 0.29 -24 -2 0 0.4 0.36 _iucr_refine_fcf_details ; data_GVSU1119C _computing_structure_refinement 'olex2.refine 1.3 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y+1/2,z+1/2 4 x+1/2,-y+1/2,z _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_H-M_alt 'P n a 21' _space_group_name_Hall ' P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall ' P 2c -2n' _symmetry_Int_Tables_number 33 _cell_length_a 18.6919(18) _cell_length_b 10.5612(10) _cell_length_c 8.1065(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1600.3(3) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -23 -4 -1 13.405 20.461 5.691 118.165 o -23 -3 -2 75.897 89.707 10.886 28.070 o -23 -3 -1 16.093 13.473 8.750 55.148 o -23 -2 -2 2.877 -0.598 4.329 234.060 o -23 -2 -1 116.840 114.961 11.250 22.830 o -23 -1 -2 6.240 4.365 4.369 215.196 o -23 -1 -1 0.116 1.914 4.652 207.602 o -22 -5 -2 103.844 140.307 12.996 18.842 o -22 -5 -1 12.968 13.508 5.002 151.454 o -22 -4 -3 38.793 35.632 9.765 40.627 o -22 -4 -2 41.059 32.065 7.106 67.644 o -22 -4 -1 66.083 73.961 8.730 40.823 o -22 -3 -3 8.174 3.963 4.858 174.381 o -22 -3 -2 0.539 2.131 4.517 218.766 o -22 -3 -1 49.552 46.392 7.163 61.603 o -22 -2 -3 14.618 3.907 4.781 168.356 o -22 -2 -2 22.292 29.184 6.704 82.736 o -22 -2 -1 0.114 -0.599 3.771 318.987 o -22 -1 -4 54.883 45.897 22.651 8.456 o -22 -1 -3 67.089 72.169 10.074 33.258 o -22 -1 -2 7.507 3.644 4.296 219.427 o -22 -1 -1 45.484 41.752 8.302 51.080 o -22 0 -4 77.943 156.170 34.274 3.676 o -22 0 -3 157.961 181.200 18.628 9.673 o -22 0 -2 77.053 91.478 14.979 16.911 o -22 0 -1 212.674 193.573 18.417 8.877 o -21 -6 -2 17.856 18.825 9.537 46.347 o -21 -6 -1 2.021 1.598 4.220 246.095 o -21 -5 -3 8.471 11.729 5.467 135.965 o -21 -5 -2 7.357 12.033 5.100 155.087 o -21 -5 -1 10.054 7.368 4.539 189.435 o -21 -4 -4 25.817 33.309 7.716 63.750 o -21 -4 -3 8.044 13.371 5.692 126.097 o -21 -4 -2 53.312 68.205 13.107 22.709 o -21 -4 -1 24.298 24.158 5.299 119.866 o -21 -3 -4 15.106 13.343 5.352 132.914 o -21 -3 -3 108.499 130.253 13.624 17.637 o -21 -3 -2 66.747 76.255 10.742 30.031 o -21 -3 -1 91.598 93.181 10.260 28.859 o -21 -2 -4 72.395 61.300 9.791 34.702 o -21 -2 -3 57.614 75.791 13.594 20.986 o -21 -2 -2 234.732 266.627 21.337 6.649 o -21 -2 -1 42.576 42.928 7.368 61.849 o -21 -1 -4 19.208 23.118 6.371 93.270 o -21 -1 -3 35.696 24.662 6.277 85.778 o -21 -1 -2 7.412 4.216 4.198 228.106 o -21 -1 -1 3.629 0.748 3.721 307.276 o -20 -7 -1 0.367 -3.098 5.558 146.743 o -20 -6 -3 12.711 8.906 6.822 89.405 o -20 -6 -2 75.705 78.257 9.598 34.252 o -20 -6 -1 19.738 12.473 4.430 172.397 o -20 -5 -4 3.919 6.300 5.008 169.796 o -20 -5 -3 110.164 152.204 11.605 21.188 o -20 -5 -2 13.464 9.048 4.543 180.654 o -20 -5 -1 128.837 153.774 10.877 21.571 o -20 -4 -5 2.614 3.560 4.781 190.201 o -20 -4 -4 44.395 27.597 6.839 71.174 o -20 -4 -3 4.410 5.997 4.742 187.293 o -20 -4 -2 114.084 131.855 13.852 16.970 o -20 -4 -1 9.439 2.395 3.560 297.830 o -20 -3 -5 33.649 33.575 7.515 64.139 o -20 -3 -4 11.987 2.316 4.322 207.442 o -20 -3 -3 27.223 22.509 5.954 98.930 o -20 -3 -2 11.566 10.574 4.881 162.110 o -20 -3 -1 25.302 19.740 5.535 113.312 o -20 -2 -5 22.882 20.672 6.269 94.351 o -20 -2 -4 42.047 37.400 7.544 60.680 o -20 -2 -3 40.437 31.598 6.879 71.337 o -20 -2 -2 37.640 27.297 5.853 92.866 o -20 -2 -1 8.716 6.961 4.011 238.222 o -20 -1 -5 26.206 23.595 6.432 87.890 o -20 -1 -4 12.213 5.497 6.496 99.019 o -20 -1 -3 171.531 173.747 12.127 16.381 o -20 -1 -2 11.050 13.498 4.826 163.765 o -20 -1 -1 179.156 181.833 11.897 16.165 o -20 0 -5 16.616 10.580 7.376 75.758 o -20 0 -4 177.266 182.220 22.651 6.979 o -20 0 -3 7.296 2.782 5.937 121.708 o -20 0 -2 170.741 182.021 17.488 10.357 o -20 0 -1 21.440 8.396 6.101 103.621 o -19 -8 -2 32.760 41.725 16.988 14.948 o -19 -8 -1 14.625 21.455 9.380 48.070 o -19 -7 -2 2.393 -5.961 10.431 41.559 o 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672.052 665.251 20.381 2.653 o 8 0 5 1204.790 1222.760 40.775 0.817 o 8 0 6 207.460 150.805 18.180 9.458 o 8 0 7 451.914 483.710 36.360 2.283 o 8 0 8 105.318 118.618 22.055 8.216 o 8 0 9 89.092 96.861 21.756 8.654 o 8 1 0 2244.060 2367.500 34.696 0.316 o 8 1 1 2445.700 2714.270 36.123 0.261 o 8 1 2 1487.970 1524.470 24.391 0.704 o 8 1 3 612.724 661.343 12.480 3.461 o 8 1 4 789.779 810.924 16.057 2.226 o 8 1 5 4.190 3.530 2.283 685.176 o 8 1 6 93.495 85.728 8.837 35.134 o 8 1 7 87.865 71.825 11.905 24.353 o 8 1 8 61.997 52.294 19.223 11.415 o 8 1 9 4.119 10.088 6.945 90.100 o 8 2 0 60.711 50.262 2.879 126.268 o 8 2 1 3319.580 3555.000 47.259 0.148 o 8 2 2 24.783 18.326 2.268 319.155 o 8 2 3 1288.620 1363.790 22.575 0.898 o 8 2 4 24.497 18.995 2.497 296.081 o 8 2 5 126.310 118.027 7.542 33.386 o 8 2 6 113.888 113.610 15.749 14.275 o 8 2 7 90.259 92.918 13.351 19.787 o 8 2 8 5.337 8.403 10.878 37.675 o 8 2 9 22.413 7.202 6.855 84.575 o 8 3 0 1.474 2.037 1.220 2192.700 o 8 3 1 599.931 656.254 13.350 3.491 o 8 3 2 796.052 883.347 14.477 2.152 o 8 3 3 325.272 365.742 9.372 9.507 o 8 3 4 140.732 124.794 5.593 37.267 o 8 3 5 198.472 208.391 10.255 16.708 o 8 3 6 957.234 1053.680 28.669 1.303 o 8 3 7 26.404 24.493 7.426 69.189 o 8 3 8 23.592 6.546 5.871 109.594 o 8 3 9 7.787 3.874 5.901 122.263 o 8 4 0 9.924 5.216 1.525 841.302 o 8 4 1 123.507 141.567 5.541 39.310 o 8 4 2 136.105 131.624 5.030 39.461 o 8 4 3 165.436 173.824 6.558 26.932 o 8 4 4 63.321 64.111 4.823 82.640 o 8 4 5 639.245 643.941 17.926 2.993 o 8 4 6 252.007 206.794 13.895 11.119 o 8 4 7 168.496 175.282 18.695 9.506 o 8 4 8 29.496 25.201 8.533 53.817 o 8 4 9 30.441 23.843 9.420 45.240 o 8 5 0 867.251 902.262 19.110 1.815 o 8 5 1 34.231 33.964 3.126 186.028 o 8 5 2 330.408 316.407 8.588 10.354 o 8 5 3 191.486 209.549 7.657 20.661 o 8 5 4 356.843 367.927 12.354 7.748 o 8 5 5 416.173 380.644 13.495 6.394 o 8 5 6 183.108 165.248 10.331 18.712 o 8 5 7 21.819 16.642 5.489 119.326 o 8 5 8 68.541 80.541 13.790 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123.860 10.797 21.943 o 10 1 7 46.643 68.102 7.986 50.850 o 10 1 8 109.499 152.374 15.463 14.268 o 10 1 9 37.631 15.316 8.095 58.116 o 10 2 0 98.637 95.820 3.635 65.033 o 10 2 1 449.366 429.025 9.045 6.487 o 10 2 2 181.719 193.060 8.914 20.137 o 10 2 3 764.632 791.581 17.146 2.292 o 10 2 4 130.268 119.920 7.536 32.669 o 10 2 5 19.833 23.808 4.429 162.066 o 10 2 6 150.869 151.916 9.554 22.931 o 10 2 7 103.496 87.882 9.101 32.469 o 10 2 8 37.846 30.336 9.239 45.166 o 10 2 9 6.367 6.318 6.259 109.581 o 10 3 0 133.839 146.829 5.080 38.122 o 10 3 1 50.129 49.788 2.975 141.124 o 10 3 2 180.278 185.775 6.544 24.577 o 10 3 3 93.140 90.211 5.855 52.520 o 10 3 4 1.182 -0.592 1.998 1065.260 o 10 3 5 103.604 101.370 8.905 32.414 o 10 3 6 175.367 162.541 10.100 19.671 o 10 3 7 83.446 65.572 9.554 34.300 o 10 3 8 95.172 75.932 19.670 10.412 o 10 3 9 8.038 0.573 5.297 151.194 o 10 4 0 65.779 57.422 3.537 103.613 o 10 4 1 52.543 35.869 3.213 142.361 o 10 4 2 26.889 24.840 2.791 245.052 o 10 4 3 96.990 88.596 5.198 56.194 o 10 4 4 15.778 12.156 3.496 255.285 o 10 4 5 637.079 650.948 20.838 2.781 o 10 4 6 0.921 -0.531 2.903 525.959 o 10 4 7 210.297 196.645 13.946 12.399 o 10 4 8 18.440 7.730 6.576 92.863 o 10 5 0 536.143 550.734 13.127 4.308 o 10 5 1 77.015 79.429 5.320 65.140 o 10 5 2 429.336 430.312 9.977 6.614 o 10 5 3 69.484 58.150 5.726 68.957 o 10 5 4 658.441 680.758 33.253 1.902 o 10 5 5 86.160 66.624 7.688 44.607 o 10 5 6 393.969 398.513 18.799 5.272 o 10 5 7 60.672 45.116 8.301 47.574 o 10 5 8 151.167 133.675 46.046 2.047 o 10 6 0 5.762 5.332 1.950 779.037 o 10 6 1 1132.570 1177.790 21.044 1.146 o 10 6 2 362.540 359.172 10.074 8.460 o 10 6 3 762.200 856.495 24.191 1.929 o 10 6 4 13.357 8.088 3.352 291.407 o 10 6 5 258.660 266.411 13.438 10.485 o 10 6 6 128.526 135.650 10.090 24.168 o 10 6 7 126.812 120.664 13.764 16.845 o 10 6 8 33.783 35.204 10.392 37.042 o 10 7 0 497.375 493.804 19.750 3.963 o 10 7 1 172.837 157.447 8.264 23.497 o 10 7 2 340.271 358.524 12.722 8.015 o 10 7 3 77.512 64.501 6.683 54.854 o 10 7 4 140.511 139.782 14.282 15.176 o 10 7 5 29.569 22.643 5.411 112.110 o 10 7 6 131.485 152.029 13.379 16.676 o 10 7 7 55.676 41.230 10.303 34.965 o 10 8 0 36.761 30.085 5.081 111.731 o 10 8 1 2.665 0.657 2.771 542.321 o 10 8 2 14.103 5.081 3.578 268.030 o 10 8 3 23.142 22.237 4.630 148.399 o 10 8 4 51.156 43.011 6.768 66.602 o 10 8 5 108.568 125.309 10.883 24.033 o 10 8 6 5.920 9.472 4.967 166.721 o 10 8 7 22.567 22.553 7.410 71.052 o 10 9 0 0.042 -1.646 2.696 624.316 o 10 9 1 21.600 27.997 5.501 114.014 o 10 9 2 14.876 15.714 4.525 172.806 o 10 9 3 3.171 2.372 3.134 418.703 o 10 9 4 16.168 16.504 5.758 115.204 o 10 9 5 14.669 14.536 5.292 135.229 o 10 9 6 28.322 23.364 9.903 41.680 o 10 10 0 21.177 11.193 4.418 171.579 o 10 10 1 45.792 37.858 8.988 45.345 o 10 10 2 5.635 0.793 3.360 357.117 o 10 10 3 63.542 82.473 8.903 39.465 o 10 10 4 3.735 3.379 4.758 189.978 o 10 10 5 98.826 93.033 12.674 20.980 o 10 11 0 55.620 59.639 8.957 42.177 o 10 11 1 10.145 4.724 4.334 207.980 o 10 11 2 136.559 174.963 15.611 13.037 o 10 11 3 5.200 4.097 4.467 209.543 o 10 11 4 18.736 9.701 5.818 113.893 o 10 12 0 3.867 -1.096 4.140 251.759 o 10 12 1 21.797 21.430 6.030 100.950 o 10 12 2 9.280 12.334 6.224 106.755 o 11 1 0 0.268 2.008 0.928 3923.100 o 11 1 1 23.390 15.988 2.282 335.813 o 11 1 2 63.657 55.745 4.245 94.480 o 11 1 3 299.258 281.028 11.018 10.633 o 11 1 4 65.443 56.890 8.948 40.890 o 11 1 5 88.027 87.468 7.490 43.284 o 11 1 6 287.701 285.040 13.143 9.716 o 11 1 7 18.018 7.504 3.907 218.312 o 11 1 8 82.797 87.120 14.256 18.224 o 11 1 9 52.336 47.986 12.028 26.968 o 11 2 0 14.458 9.597 1.589 615.283 o 11 2 1 221.619 197.953 6.738 19.915 o 11 2 2 46.128 32.932 4.031 130.182 o 11 2 3 375.395 343.310 10.447 8.238 o 11 2 4 51.671 37.172 5.225 93.097 o 11 2 5 420.541 425.822 15.767 5.551 o 11 2 6 235.431 215.800 14.153 11.242 o 11 2 7 127.004 146.590 17.766 11.238 o 11 2 8 81.977 84.853 13.693 19.532 o 11 2 9 172.572 204.252 19.275 8.828 o 11 3 0 332.143 328.582 8.753 10.061 o 11 3 1 208.280 207.963 7.436 19.709 o 11 3 2 449.850 425.286 14.817 5.436 o 11 3 3 400.450 402.222 11.664 6.915 o 11 3 4 489.198 477.089 16.679 4.520 o 11 3 5 68.888 69.612 7.487 49.687 o 11 3 6 396.703 445.517 17.167 5.391 o 11 3 7 107.678 126.179 9.961 26.797 o 11 3 8 163.992 188.450 17.492 10.420 o 11 4 0 383.509 387.397 9.508 7.894 o 11 4 1 588.035 607.844 12.155 3.808 o 11 4 2 890.384 931.858 22.133 1.656 o 11 4 3 324.452 332.140 11.691 9.013 o 11 4 4 25.598 13.260 3.761 200.008 o 11 4 5 281.753 271.661 13.083 10.055 o 11 4 6 30.233 27.138 5.469 107.944 o 11 4 7 91.076 82.094 9.481 32.706 o 11 4 8 37.825 26.011 9.798 41.125 o 11 5 0 4.285 2.748 1.769 1015.000 o 11 5 1 174.991 161.141 6.216 27.241 o 11 5 2 115.297 103.964 5.605 45.554 o 11 5 3 124.806 107.322 6.513 38.698 o 11 5 4 0.781 0.795 2.414 744.662 o 11 5 5 2.911 1.554 2.845 506.924 o 11 5 6 13.397 8.812 5.979 113.005 o 11 5 7 14.283 9.269 5.407 133.674 o 11 5 8 30.264 14.132 15.349 18.498 o 11 6 0 0.989 2.213 1.681 1369.600 o 11 6 1 390.817 415.651 13.062 6.611 o 11 6 2 70.960 73.256 6.940 53.253 o 11 6 3 277.706 260.633 15.701 8.794 o 11 6 4 71.036 56.829 13.335 21.505 o 11 6 5 26.274 22.100 5.030 128.249 o 11 6 6 49.582 54.066 7.759 53.988 o 11 6 7 12.631 1.854 5.014 159.592 o 11 6 8 0.658 1.657 7.156 88.166 o 11 7 0 659.696 702.277 39.564 1.580 o 11 7 1 106.955 99.125 6.932 41.233 o 11 7 2 241.606 237.880 20.189 7.233 o 11 7 3 59.158 58.354 7.346 54.952 o 11 7 4 305.942 297.911 15.658 7.988 o 11 7 5 15.233 8.584 4.599 174.237 o 11 7 6 89.172 98.776 10.450 28.121 o 11 7 7 14.724 5.326 5.426 134.476 o 11 8 0 0.657 0.062 2.227 888.145 o 11 8 1 470.822 489.246 16.059 4.716 o 11 8 2 136.081 111.558 8.297 29.860 o 11 8 3 285.836 296.091 14.234 9.057 o 11 8 4 111.000 116.303 10.752 24.562 o 11 8 5 121.825 139.200 11.598 20.889 o 11 8 6 8.417 -0.706 4.091 242.199 o 11 8 7 102.402 129.143 19.756 9.914 o 11 9 0 546.939 635.737 31.833 2.270 o 11 9 1 20.763 19.635 4.103 182.360 o 11 9 2 333.435 349.270 14.896 7.426 o 11 9 3 37.701 33.179 6.193 84.073 o 11 9 4 128.111 124.519 14.154 16.075 o 11 9 5 23.039 21.880 6.269 93.883 o 11 9 6 54.803 70.632 10.027 34.955 o 11 10 0 100.999 88.676 9.501 31.068 o 11 10 1 61.955 75.674 8.799 40.915 o 11 10 2 1.786 1.633 3.522 349.157 o 11 10 3 108.258 140.141 13.294 18.060 o 11 10 4 16.753 7.504 5.518 127.497 o 11 10 5 53.318 58.031 10.302 34.332 o 11 11 0 97.409 80.634 9.412 32.335 o 11 11 1 7.650 1.540 4.513 202.952 o 11 11 2 9.675 4.613 4.949 165.735 o 11 11 3 21.105 29.870 8.166 59.477 o 11 11 4 16.838 12.850 9.249 49.663 o 11 12 0 0.524 -0.476 5.418 154.213 o 11 12 1 0.805 -2.335 5.263 162.967 o 12 0 0 415.188 449.786 14.128 5.825 o 12 0 1 164.885 173.366 8.858 22.322 o 12 0 2 157.915 155.173 18.099 10.312 o 12 0 3 582.297 555.703 25.708 2.770 o 12 0 4 221.926 198.076 14.130 11.873 o 12 0 5 131.977 105.954 10.990 22.748 o 12 0 6 127.499 137.639 33.678 3.724 o 12 0 7 90.399 90.371 13.790 18.858 o 12 0 8 99.497 79.277 21.160 9.082 o 12 0 9 105.304 110.571 27.419 5.568 o 12 1 0 2539.140 2660.780 44.406 0.244 o 12 1 1 58.651 59.786 3.917 102.902 o 12 1 2 472.189 446.637 11.732 5.617 o 12 1 3 123.380 106.922 6.636 38.491 o 12 1 4 163.620 144.393 8.444 24.608 o 12 1 5 109.585 108.580 9.851 27.814 o 12 1 6 66.877 55.752 7.173 54.810 o 12 1 7 101.647 116.701 15.363 15.142 o 12 1 8 69.593 72.528 13.110 21.825 o 12 2 0 19.405 20.944 2.580 312.640 o 12 2 1 372.557 355.665 9.687 8.400 o 12 2 2 27.655 24.687 3.232 212.157 o 12 2 3 157.206 142.888 7.420 27.837 o 12 2 4 29.125 29.454 4.824 128.104 o 12 2 5 1.447 -0.810 2.401 744.545 o 12 2 6 35.250 34.361 5.805 93.190 o 12 2 7 14.129 10.057 4.861 159.679 o 12 2 8 7.339 3.755 7.302 81.830 o 12 3 0 2.786 0.571 1.381 1727.950 o 12 3 1 21.477 26.181 3.205 232.336 o 12 3 2 224.414 235.291 9.362 15.648 o 12 3 3 40.566 33.711 4.089 135.558 o 12 3 4 23.870 19.490 4.286 166.056 o 12 3 5 203.224 206.445 14.411 12.029 o 12 3 6 109.007 111.607 10.002 27.223 o 12 3 7 25.825 23.599 7.571 67.287 o 12 3 8 17.336 17.483 7.373 74.352 o 12 4 0 703.070 706.705 15.260 2.746 o 12 4 1 769.248 771.121 23.636 2.036 o 12 4 2 567.549 595.013 16.478 3.603 o 12 4 3 548.276 602.881 16.869 3.656 o 12 4 4 131.418 132.832 8.795 27.621 o 12 4 5 229.168 233.441 20.884 7.073 o 12 4 6 42.981 30.923 5.855 88.326 o 12 4 7 31.507 37.400 6.712 76.559 o 12 4 8 58.259 56.372 12.136 25.938 o 12 5 0 211.984 218.202 7.389 19.108 o 12 5 1 354.476 348.567 10.805 8.506 o 12 5 2 287.821 276.558 9.758 11.787 o 12 5 3 604.948 625.658 15.957 3.352 o 12 5 4 413.717 410.604 24.262 4.000 o 12 5 5 183.680 194.161 11.418 16.309 o 12 5 6 177.521 211.549 12.516 14.802 o 12 5 7 141.593 152.381 11.827 18.901 o 12 5 8 65.488 81.735 28.462 5.368 o 12 6 0 613.164 633.779 15.500 3.322 o 12 6 1 267.758 285.326 12.669 10.487 o 12 6 2 702.525 736.688 16.337 2.635 o 12 6 3 134.420 125.218 9.071 26.899 o 12 6 4 152.756 167.008 10.783 19.763 o 12 6 5 210.609 215.845 15.099 11.115 o 12 6 6 22.614 20.297 5.475 117.408 o 12 6 7 128.804 158.534 13.144 17.040 o 12 7 0 55.231 47.322 7.295 58.194 o 12 7 1 59.402 48.075 6.522 65.628 o 12 7 2 36.879 24.750 6.022 90.423 o 12 7 3 120.968 109.387 9.213 28.729 o 12 7 4 147.439 143.196 10.952 20.529 o 12 7 5 33.843 27.517 6.725 77.466 o 12 7 6 83.691 84.640 10.071 30.830 o 12 7 7 65.705 55.009 10.804 30.809 o 12 8 0 145.698 157.450 10.342 21.421 o 12 8 1 50.805 43.075 7.316 59.934 o 12 8 2 6.599 2.926 3.510 318.795 o 12 8 3 17.567 11.513 4.243 189.465 o 12 8 4 12.224 20.582 5.370 131.383 o 12 8 5 11.240 0.508 4.471 199.371 o 12 8 6 24.516 31.003 7.282 71.016 o 12 9 0 52.571 50.470 7.537 55.934 o 12 9 1 10.884 10.703 4.498 187.213 o 12 9 2 7.329 1.964 4.001 252.407 o 12 9 3 0.786 0.913 4.529 218.504 o 12 9 4 19.294 21.999 6.535 89.641 o 12 9 5 14.708 9.337 5.280 138.701 o 12 9 6 5.711 3.278 12.517 28.687 o 12 10 0 4.635 5.660 4.146 239.447 o 12 10 1 20.181 25.538 5.925 103.531 o 12 10 2 19.858 11.937 4.707 157.496 o 12 10 3 26.115 34.594 8.691 51.882 o 12 10 4 30.971 20.526 7.372 69.165 o 12 11 0 42.398 32.598 7.182 66.021 o 12 11 1 80.346 65.662 9.797 33.476 o 12 11 2 109.928 112.598 11.880 21.762 o 12 11 3 11.479 -3.353 6.441 102.615 o 13 1 0 8.264 3.872 2.624 485.379 o 13 1 1 200.383 174.475 6.422 23.277 o 13 1 2 34.617 32.995 3.714 159.920 o 13 1 3 130.513 109.023 8.220 30.996 o 13 1 4 12.849 11.758 3.229 300.146 o 13 1 5 138.452 136.210 9.206 25.578 o 13 1 6 70.021 71.744 8.239 43.580 o 13 1 7 56.670 51.648 11.830 27.336 o 13 1 8 20.418 20.568 7.901 64.432 o 13 2 0 4.348 0.468 2.366 680.018 o 13 2 1 21.074 24.135 3.643 205.412 o 13 2 2 741.453 721.919 16.450 2.514 o 13 2 3 176.793 180.582 8.797 21.176 o 13 2 4 251.191 225.959 11.088 13.086 o 13 2 5 329.363 284.926 13.368 8.691 o 13 2 6 73.492 70.511 8.388 42.051 o 13 2 7 78.488 69.463 8.605 39.921 o 13 2 8 155.643 164.488 20.266 8.647 o 13 3 0 445.576 461.014 15.826 5.110 o 13 3 1 688.505 680.263 15.306 2.861 o 13 3 2 344.784 348.954 14.728 7.310 o 13 3 3 676.529 674.991 18.733 2.721 o 13 3 4 192.505 197.208 10.504 17.005 o 13 3 5 59.895 57.670 7.422 54.116 o 13 3 6 115.368 110.385 10.065 26.489 o 13 3 7 60.695 80.970 9.463 36.704 o 13 3 8 47.906 54.766 12.201 26.375 o 13 4 0 527.493 530.025 17.766 3.912 o 13 4 1 390.222 432.780 12.151 6.718 o 13 4 2 509.617 533.300 15.897 4.254 o 13 4 3 144.420 134.914 7.101 30.928 o 13 4 4 23.961 21.631 4.850 138.270 o 13 4 5 144.321 166.354 10.484 20.914 o 13 4 6 6.753 2.622 3.285 356.925 o 13 4 7 75.429 73.093 9.275 36.290 o 13 4 8 35.978 32.976 9.784 41.016 o 13 5 0 162.572 169.803 8.505 23.382 o 13 5 1 323.166 333.628 10.752 9.420 o 13 5 2 20.325 9.103 2.599 344.697 o 13 5 3 65.815 54.445 5.918 69.121 o 13 5 4 96.966 101.703 9.209 31.970 o 13 5 5 76.006 80.280 9.039 36.983 o 13 5 6 87.167 83.715 9.725 31.988 o 13 5 7 38.181 40.778 11.744 29.299 o 13 5 8 76.899 109.677 28.611 5.240 o 13 6 0 524.682 516.869 19.831 3.720 o 13 6 1 40.530 40.940 4.985 105.850 o 13 6 2 129.743 123.788 6.685 35.531 o 13 6 3 92.386 106.172 8.050 37.596 o 13 6 4 80.764 66.638 8.241 42.032 o 13 6 5 42.782 40.185 6.994 67.148 o 13 6 6 2.117 3.407 4.529 212.217 o 13 6 7 2.788 11.724 5.252 153.171 o 13 7 0 115.606 123.992 10.667 24.139 o 13 7 1 5.000 5.437 4.479 207.419 o 13 7 2 77.206 62.547 7.594 47.706 o 13 7 3 256.337 262.018 12.402 11.307 o 13 7 4 11.573 5.816 3.719 260.958 o 13 7 5 86.233 85.835 9.879 31.310 o 13 7 6 12.901 14.677 5.421 131.653 o 13 7 7 108.541 127.891 17.799 11.707 o 13 8 0 50.150 37.343 7.834 55.200 o 13 8 1 61.692 90.569 11.349 27.429 o 13 8 2 68.076 54.416 7.558 51.172 o 13 8 3 25.214 19.621 5.953 101.320 o 13 8 4 86.728 84.052 9.880 31.348 o 13 8 5 14.696 14.234 5.303 134.898 o 13 8 6 109.303 139.172 14.712 15.581 o 13 9 0 73.989 78.436 11.049 28.077 o 13 9 1 59.906 47.434 8.849 43.250 o 13 9 2 66.949 61.636 8.196 45.469 o 13 9 3 83.895 106.524 12.836 21.000 o 13 9 4 33.413 39.353 8.869 48.376 o 13 9 5 17.149 18.501 6.145 101.840 o 13 10 0 2.644 3.577 4.861 184.144 o 13 10 1 36.432 46.110 9.269 43.935 o 13 10 2 59.346 62.125 8.978 41.242 o 13 10 3 24.903 17.498 6.445 89.920 o 13 10 4 62.347 56.685 10.467 32.633 o 13 11 0 68.596 79.115 12.407 23.750 o 13 11 1 30.070 28.338 8.099 58.331 o 13 11 2 9.452 6.533 6.692 94.890 o 14 0 0 515.132 574.904 25.815 2.967 o 14 0 1 170.004 165.426 19.521 8.963 o 14 0 2 225.785 218.012 11.530 13.821 o 14 0 3 132.063 136.160 11.443 20.692 o 14 0 4 705.349 686.477 29.491 2.000 o 14 0 5 165.112 156.211 14.044 14.379 o 14 0 6 443.743 465.002 25.898 3.470 o 14 0 7 40.421 24.425 9.090 46.488 o 14 0 8 397.176 479.240 40.533 2.049 o 14 1 0 698.339 707.515 20.849 2.462 o 14 1 1 383.261 337.997 13.748 7.115 o 14 1 2 314.961 326.358 12.193 9.077 o 14 1 3 347.668 348.085 16.990 6.523 o 14 1 4 114.187 127.425 9.072 28.953 o 14 1 5 104.748 106.331 8.702 32.773 o 14 1 6 16.436 8.538 3.842 227.004 o 14 1 7 212.842 191.664 12.363 13.985 o 14 1 8 22.455 16.675 12.964 25.793 o 14 2 0 1482.260 1525.820 35.372 0.641 o 14 2 1 108.455 107.682 9.120 30.580 o 14 2 2 534.559 582.989 14.435 4.059 o 14 2 3 403.523 386.442 19.788 5.019 o 14 2 4 195.880 190.929 10.278 17.295 o 14 2 5 103.058 87.241 8.173 36.788 o 14 2 6 4.360 4.670 3.615 309.833 o 14 2 7 65.642 59.352 8.068 46.952 o 14 2 8 27.680 32.540 9.717 42.618 o 14 3 0 1310.750 1323.010 32.142 0.813 o 14 3 1 99.487 103.665 7.935 37.179 o 14 3 2 306.589 307.915 10.279 10.419 o 14 3 3 136.922 131.323 8.171 28.935 o 14 3 4 51.741 50.959 9.507 39.662 o 14 3 5 19.093 13.481 5.076 139.986 o 14 3 6 0.890 2.439 3.485 359.698 o 14 3 7 41.687 50.489 8.044 53.488 o 14 3 8 26.675 41.795 15.796 17.287 o 14 4 0 53.051 68.884 10.539 32.591 o 14 4 1 142.582 133.120 7.775 29.297 o 14 4 2 66.649 57.596 5.497 73.319 o 14 4 3 67.379 57.425 8.419 44.157 o 14 4 4 78.310 68.939 8.474 40.794 o 14 4 5 7.499 1.844 2.955 422.299 o 14 4 6 19.803 17.359 5.657 115.146 o 14 4 7 6.571 8.294 4.639 188.380 o 14 4 8 29.023 21.791 9.122 48.272 o 14 5 0 1.898 1.374 2.538 644.825 o 14 5 1 226.409 236.391 11.931 13.077 o 14 5 2 17.187 14.157 3.211 274.329 o 14 5 3 269.095 250.526 11.522 11.705 o 14 5 4 9.374 9.673 3.797 253.524 o 14 5 5 12.638 9.892 4.517 183.193 o 14 5 6 12.973 9.715 4.350 194.284 o 14 5 7 23.221 23.611 6.339 91.613 o 14 6 0 275.324 292.957 15.290 8.752 o 14 6 1 157.369 160.929 8.953 23.306 o 14 6 2 163.427 147.060 9.841 21.534 o 14 6 3 71.589 76.762 7.577 47.496 o 14 6 4 13.174 17.069 4.868 155.496 o 14 6 5 18.647 18.634 4.962 142.321 o 14 6 6 23.696 9.560 5.223 130.810 o 14 6 7 14.294 10.386 6.453 97.618 o 14 7 0 17.105 16.816 5.664 117.459 o 14 7 1 22.520 18.351 5.989 102.632 o 14 7 2 79.754 86.466 11.241 26.601 o 14 7 3 90.376 85.096 9.153 34.103 o 14 7 4 66.383 50.262 7.384 53.722 o 14 7 5 18.231 19.017 5.966 106.087 o 14 7 6 35.932 25.643 9.632 42.635 o 14 8 0 24.790 25.393 6.663 83.274 o 14 8 1 68.027 71.787 10.713 30.241 o 14 8 2 49.397 65.169 10.098 35.486 o 14 8 3 1.333 -2.017 4.289 242.968 o 14 8 4 24.459 28.353 6.195 92.902 o 14 8 5 15.671 13.715 5.211 138.055 o 14 8 6 0.925 -3.823 4.634 209.607 o 14 9 0 74.982 65.437 10.427 31.138 o 14 9 1 35.517 31.364 8.013 57.636 o 14 9 2 12.652 8.608 5.702 123.682 o 14 9 3 8.547 10.157 6.033 114.340 o 14 9 4 14.509 11.718 6.551 94.524 o 14 9 5 41.345 46.157 9.112 44.399 o 14 10 0 147.143 164.042 15.072 13.537 o 14 10 1 6.947 -0.125 4.925 175.351 o 14 10 2 85.570 96.172 13.008 20.748 o 14 10 3 14.796 13.780 8.866 54.025 o 14 11 0 4.669 7.075 6.033 118.462 o 14 11 1 63.206 94.477 22.651 8.241 o 15 1 0 194.592 161.979 12.389 15.275 o 15 1 1 91.484 89.873 7.829 40.365 o 15 1 2 307.841 289.756 13.590 8.984 o 15 1 3 54.678 54.023 5.338 83.392 o 15 1 4 28.198 18.811 3.702 189.973 o 15 1 5 11.038 11.705 4.001 224.655 o 15 1 6 22.948 21.268 5.140 128.352 o 15 1 7 22.688 17.127 5.390 121.715 o 15 1 8 27.448 25.377 16.541 15.970 o 15 2 0 202.286 212.901 10.986 15.518 o 15 2 1 343.445 330.706 16.347 6.904 o 15 2 2 125.390 118.784 8.965 28.536 o 15 2 3 119.459 124.415 7.038 35.922 o 15 2 4 173.610 187.694 9.471 20.002 o 15 2 5 56.294 48.167 8.097 49.923 o 15 2 6 155.306 153.723 10.770 20.046 o 15 2 7 20.387 19.045 5.873 107.259 o 15 2 8 154.913 206.316 30.102 4.386 o 15 3 0 40.806 30.439 5.098 107.422 o 15 3 1 413.088 412.680 16.097 5.629 o 15 3 2 15.553 11.653 3.996 212.230 o 15 3 3 318.943 336.015 12.921 8.575 o 15 3 4 24.664 18.974 4.904 136.864 o 15 3 5 61.077 70.406 8.342 44.679 o 15 3 6 33.975 40.290 6.671 75.556 o 15 3 7 88.741 100.542 11.053 25.999 o 15 4 0 430.341 467.931 18.115 4.796 o 15 4 1 150.771 121.638 9.513 24.326 o 15 4 2 508.942 550.991 19.789 3.718 o 15 4 3 54.288 50.460 6.213 71.316 o 15 4 4 75.095 65.254 13.464 20.798 o 15 4 5 49.365 44.288 7.131 62.390 o 15 4 6 24.212 20.395 5.614 111.516 o 15 4 7 46.336 43.286 7.763 56.163 o 15 5 0 175.531 163.498 10.883 18.328 o 15 5 1 62.413 64.668 7.877 48.605 o 15 5 2 27.921 20.946 5.038 126.786 o 15 5 3 200.345 208.700 10.670 16.090 o 15 5 4 32.900 29.730 7.915 59.690 o 15 5 5 61.615 46.076 7.279 56.671 o 15 5 6 18.537 18.859 5.866 108.929 o 15 5 7 29.691 26.216 6.632 81.379 o 15 6 0 0.260 0.058 2.823 565.784 o 15 6 1 18.002 13.805 4.334 180.238 o 15 6 2 55.765 43.838 9.937 36.909 o 15 6 3 57.394 63.735 9.464 38.294 o 15 6 4 4.502 4.624 3.795 283.486 o 15 6 5 40.636 44.622 7.861 56.401 o 15 6 6 3.508 3.021 4.424 218.898 o 15 7 0 638.829 722.680 28.596 2.159 o 15 7 1 7.841 12.056 5.432 138.020 o 15 7 2 72.470 70.198 10.075 32.773 o 15 7 3 32.919 35.295 10.015 39.611 o 15 7 4 14.568 5.235 4.311 198.599 o 15 7 5 3.409 1.679 3.753 301.270 o 15 7 6 8.796 12.472 5.753 123.446 o 15 8 0 208.175 219.837 15.800 10.565 o 15 8 1 12.766 9.373 5.458 133.054 o 15 8 2 77.437 73.955 11.029 28.056 o 15 8 3 79.514 90.436 16.401 14.458 o 15 8 4 76.411 89.547 10.474 29.644 o 15 8 5 26.459 26.340 6.625 83.020 o 15 9 0 38.125 32.593 8.406 52.594 o 15 9 1 2.048 -0.986 4.995 178.728 o 15 9 2 35.635 39.802 9.044 46.409 o 15 9 3 90.782 95.445 16.683 13.744 o 15 9 4 21.218 12.654 8.653 55.385 o 15 10 0 8.149 7.916 5.859 121.872 o 15 10 1 56.866 85.508 12.780 23.080 o 15 10 2 33.875 40.718 9.141 45.793 o 16 0 0 884.473 847.335 53.199 0.920 o 16 0 1 492.451 490.487 40.682 1.894 o 16 0 2 420.900 449.738 25.183 3.714 o 16 0 3 37.101 11.623 5.961 95.816 o 16 0 4 287.960 296.256 20.860 6.168 o 16 0 5 81.548 63.369 11.484 26.473 o 16 0 6 19.642 17.391 7.156 77.519 o 16 0 7 131.211 177.694 18.478 10.246 o 16 1 0 77.003 72.460 7.877 44.623 o 16 1 1 18.350 9.793 5.205 137.479 o 16 1 2 12.481 3.599 3.206 329.070 o 16 1 3 262.494 261.164 15.486 9.200 o 16 1 4 12.098 9.075 3.588 266.967 o 16 1 5 33.364 26.361 5.283 110.843 o 16 1 6 2.266 -0.528 3.355 385.526 o 16 1 7 116.382 142.447 10.997 22.544 o 16 2 0 42.098 39.924 7.227 64.288 o 16 2 1 59.063 56.423 7.129 57.447 o 16 2 2 170.310 153.595 10.194 20.139 o 16 2 3 62.568 53.908 7.478 53.370 o 16 2 4 42.619 31.719 5.911 87.187 o 16 2 5 46.663 42.153 6.468 72.827 o 16 2 6 23.818 21.108 7.371 71.511 o 16 2 7 1.744 4.377 3.892 282.688 o 16 3 0 518.268 522.347 18.648 3.887 o 16 3 1 31.402 29.460 6.896 75.114 o 16 3 2 102.733 89.264 11.098 25.210 o 16 3 3 93.876 108.655 10.976 25.529 o 16 3 4 128.311 131.543 10.025 24.529 o 16 3 5 31.125 29.989 5.743 98.953 o 16 3 6 86.851 103.873 10.100 29.410 o 16 3 7 15.058 22.496 6.417 94.670 o 16 4 0 1.319 -0.848 2.717 590.957 o 16 4 1 176.924 191.498 11.233 16.966 o 16 4 2 28.913 18.717 4.908 131.684 o 16 4 3 11.591 7.006 3.849 244.922 o 16 4 4 26.213 28.272 6.834 78.657 o 16 4 5 13.661 12.597 4.326 191.218 o 16 4 6 21.177 15.874 5.211 130.568 o 16 4 7 3.962 3.460 4.743 190.588 o 16 5 0 210.271 235.382 12.500 13.143 o 16 5 1 260.230 271.054 16.132 8.787 o 16 5 2 31.311 29.412 6.023 92.396 o 16 5 3 86.909 71.973 8.811 37.228 o 16 5 4 48.958 47.820 9.241 42.119 o 16 5 5 10.626 5.826 4.643 182.547 o 16 5 6 18.845 15.224 5.548 120.668 o 16 6 0 0.946 1.191 3.258 414.163 o 16 6 1 25.395 11.793 5.678 112.111 o 16 6 2 171.865 209.067 15.056 12.237 o 16 6 3 115.253 134.039 14.312 16.106 o 16 6 4 128.367 161.989 14.057 15.542 o 16 6 5 71.643 58.144 8.736 41.171 o 16 6 6 42.956 46.452 8.335 50.811 o 16 7 0 189.027 233.882 19.683 8.157 o 16 7 1 135.858 157.420 16.705 12.042 o 16 7 2 62.157 49.034 10.862 31.127 o 16 7 3 94.716 73.643 14.312 17.922 o 16 7 4 2.635 1.207 4.332 232.697 o 16 7 5 31.003 33.192 9.071 47.479 o 16 8 0 18.022 23.204 7.258 75.146 o 16 8 1 29.445 35.225 10.902 34.405 o 16 8 2 4.483 10.547 5.697 130.516 o 16 8 3 0.484 0.010 6.523 106.548 o 16 8 4 17.601 17.680 7.132 78.713 o 16 9 0 17.152 6.517 5.770 118.157 o 16 9 1 2.109 2.181 5.547 144.169 o 16 9 2 4.624 5.504 6.037 118.940 o 16 9 3 2.958 -5.874 6.371 110.082 o 16 10 0 0.604 0.990 6.033 124.028 o 16 10 1 34.310 32.894 10.371 37.241 o 17 1 0 264.634 242.094 16.132 8.971 o 17 1 1 42.553 33.145 7.098 67.042 o 17 1 2 6.851 8.287 3.973 246.126 o 17 1 3 190.651 188.187 15.062 12.009 o 17 1 4 34.877 25.731 7.141 70.488 o 17 1 5 87.144 92.284 11.479 25.050 o 17 1 6 37.040 44.457 6.905 69.762 o 17 1 7 40.030 42.141 10.745 34.025 o 17 2 0 316.485 317.042 21.165 5.709 o 17 2 1 10.391 7.159 3.751 259.440 o 17 2 2 201.349 209.707 12.293 14.155 o 17 2 3 28.511 23.953 5.320 115.280 o 17 2 4 66.356 75.993 13.135 21.828 o 17 2 5 25.769 32.785 7.640 64.906 o 17 2 6 25.710 22.793 5.564 110.797 o 17 2 7 8.916 9.137 4.867 168.258 o 17 3 0 45.437 40.203 6.496 73.365 o 17 3 1 117.760 124.996 9.462 27.439 o 17 3 2 24.481 19.149 5.157 127.213 o 17 3 3 131.056 136.465 11.314 21.028 o 17 3 4 33.287 34.104 7.900 59.202 o 17 3 5 38.668 54.457 11.329 30.662 o 17 3 6 12.697 9.081 4.506 184.619 o 17 3 7 57.948 57.113 8.900 42.407 o 17 4 0 56.539 45.154 6.690 65.179 o 17 4 1 13.629 11.970 4.351 190.227 o 17 4 2 139.406 156.343 15.056 13.894 o 17 4 3 22.916 17.851 5.269 125.459 o 17 4 4 89.279 96.560 16.121 14.579 o 17 4 5 8.651 -3.137 4.483 204.862 o 17 4 6 36.890 43.096 7.469 62.306 o 17 5 0 18.767 12.755 5.524 122.788 o 17 5 1 259.515 284.870 22.541 5.889 o 17 5 2 18.041 8.504 4.460 177.631 o 17 5 3 17.992 25.441 5.846 107.455 o 17 5 4 13.291 5.970 6.636 94.510 o 17 5 5 16.120 11.855 7.321 76.735 o 17 5 6 14.242 17.596 7.214 78.428 o 17 6 0 164.546 157.601 22.154 7.454 o 17 6 1 25.302 13.992 6.926 80.352 o 17 6 2 12.551 13.197 4.795 163.334 o 17 6 3 17.443 27.610 7.704 67.194 o 17 6 4 1.853 4.597 6.214 114.787 o 17 6 5 13.845 10.825 5.853 116.195 o 17 7 0 78.046 93.354 15.269 16.320 o 17 7 1 124.110 144.834 29.654 4.707 o 17 7 2 33.409 22.177 9.244 46.442 o 17 7 3 38.595 33.705 10.417 36.468 o 17 7 4 4.581 2.586 7.721 74.500 o 17 7 5 4.205 3.975 8.047 68.629 o 17 8 0 14.146 18.500 8.792 54.560 o 17 8 1 2.692 6.717 6.779 95.902 o 17 8 2 75.185 76.617 14.604 17.951 o 17 8 3 13.829 21.572 9.151 50.451 o 17 8 4 112.404 162.131 40.235 2.669 o 17 9 0 5.478 -1.717 4.858 182.536 o 17 9 1 48.215 64.593 10.627 32.826 o 17 9 2 13.241 16.297 9.878 44.119 o 18 0 0 389.945 409.070 50.368 1.491 o 18 0 1 27.470 24.842 7.789 63.474 o 18 0 2 96.801 73.588 16.690 13.841 o 18 0 3 10.000 3.129 5.058 160.001 o 18 0 4 102.917 94.696 15.252 15.603 o 18 0 5 7.002 16.988 11.325 34.405 o 18 0 6 58.203 86.430 21.459 9.185 o 18 0 7 13.997 17.764 10.282 40.733 o 18 1 0 35.984 28.979 5.458 102.836 o 18 1 1 2.193 3.037 3.338 378.245 o 18 1 2 11.099 8.913 4.221 209.645 o 18 1 3 256.706 266.202 14.404 9.919 o 18 1 4 13.945 5.705 4.121 214.619 o 18 1 5 30.208 31.274 9.420 44.735 o 18 1 6 10.306 16.116 8.398 60.485 o 18 1 7 74.428 107.707 19.573 10.565 o 18 2 0 38.318 39.680 6.498 76.654 o 18 2 1 182.765 176.741 11.413 16.788 o 18 2 2 57.695 62.791 8.487 44.961 o 18 2 3 55.711 58.440 8.123 48.709 o 18 2 4 25.693 26.762 6.269 90.934 o 18 2 5 8.943 4.620 6.322 106.405 o 18 2 6 4.368 4.860 6.789 95.268 o 18 3 0 0.546 -1.420 2.672 625.361 o 18 3 1 59.016 56.658 8.203 47.537 o 18 3 2 2.037 -4.139 2.965 490.523 o 18 3 3 4.213 -1.118 3.503 342.516 o 18 3 4 47.547 28.567 8.932 46.301 o 18 3 5 37.881 36.947 10.723 34.586 o 18 3 6 12.084 3.369 7.268 80.841 o 18 4 0 121.909 123.292 10.539 24.020 o 18 4 1 75.089 74.594 9.099 37.195 o 18 4 2 97.865 100.974 10.801 26.073 o 18 4 3 17.176 10.341 4.577 170.437 o 18 4 4 10.632 6.182 6.523 98.957 o 18 4 5 11.104 25.048 15.796 17.784 o 18 4 6 17.585 10.224 12.070 30.001 o 18 5 0 51.187 41.261 7.571 57.218 o 18 5 1 278.287 285.714 15.063 8.883 o 18 5 2 2.027 2.206 3.780 302.523 o 18 5 3 101.851 121.980 12.317 20.899 o 18 5 4 6.739 8.680 9.388 50.038 o 18 5 5 26.444 17.130 8.844 51.868 o 18 6 0 0.081 0.150 3.491 371.942 o 18 6 1 13.592 8.089 4.779 166.704 o 18 6 2 189.744 245.034 15.400 11.019 o 18 6 3 12.450 7.004 6.533 97.429 o 18 6 4 176.599 204.398 20.527 8.001 o 18 6 5 3.069 -3.084 9.090 54.533 o 18 7 0 17.858 19.968 8.784 53.832 o 18 7 1 133.445 156.607 18.841 10.069 o 18 7 2 3.881 -2.682 6.003 122.989 o 18 7 3 91.639 102.658 19.968 10.023 o 18 7 4 0.341 2.405 7.373 83.066 o 18 8 0 31.370 22.949 10.326 38.351 o 18 8 1 0.080 4.776 7.802 73.963 o 18 8 2 53.221 69.955 16.541 15.037 o 18 9 0 7.309 -0.255 7.268 83.276 o 18 9 1 3.371 21.756 14.902 20.149 o 19 1 0 4.740 -1.192 3.119 418.893 o 19 1 1 7.020 5.349 4.034 244.030 o 19 1 2 6.428 -0.943 3.470 334.752 o 19 1 3 36.060 38.534 7.077 68.700 o 19 1 4 20.075 12.500 9.120 50.496 o 19 1 5 32.755 47.013 13.561 22.694 o 19 1 6 7.451 4.182 6.576 99.779 o 19 2 0 45.163 44.438 7.666 57.388 o 19 2 1 39.228 32.386 6.292 81.611 o 19 2 2 167.014 188.156 12.540 15.686 o 19 2 3 8.049 3.418 4.154 231.606 o 19 2 4 88.374 95.310 11.000 26.409 o 19 2 5 11.751 9.088 7.214 81.024 o 19 2 6 70.921 92.489 15.768 15.657 o 19 3 0 10.653 13.540 4.610 177.422 o 19 3 1 273.648 309.931 15.785 8.380 o 19 3 2 1.819 -1.977 3.570 345.047 o 19 3 3 207.617 200.842 13.415 12.930 o 19 3 4 3.154 2.468 4.694 197.021 o 19 3 5 47.943 29.058 10.116 37.581 o 19 3 6 2.706 -7.380 7.039 90.584 o 19 4 0 23.220 24.591 6.033 98.871 o 19 4 1 4.273 4.165 4.135 244.119 o 19 4 2 205.219 215.085 13.630 12.571 o 19 4 3 6.466 7.876 5.979 118.728 o 19 4 4 96.120 103.897 13.683 18.573 o 19 4 5 0.511 -2.653 6.404 110.501 o 19 5 0 38.935 35.126 6.721 73.721 o 19 5 1 25.083 31.337 6.574 83.506 o 19 5 2 4.093 2.731 4.484 212.346 o 19 5 3 27.037 31.270 7.021 74.366 o 19 5 4 0.171 1.107 6.636 102.829 o 19 5 5 19.695 14.741 27.419 5.990 o 19 6 0 6.299 2.160 4.063 248.679 o 19 6 1 22.536 16.185 5.636 114.027 o 19 6 2 7.754 4.547 4.345 213.226 o 19 6 3 33.928 37.337 20.266 10.674 o 19 6 4 4.685 6.216 7.367 80.957 o 19 7 0 11.309 11.303 9.537 47.747 o 19 7 1 45.646 42.425 20.266 10.547 o 19 7 2 2.422 -0.231 6.523 105.423 o 19 7 3 40.857 66.607 18.180 12.857 o 19 8 0 29.831 35.936 11.484 31.263 o 19 8 1 14.446 26.975 10.531 38.453 o 20 0 0 44.020 34.777 23.098 8.238 o 20 0 1 20.194 13.907 7.461 72.432 o 20 0 2 172.421 181.915 18.109 9.833 o 20 0 3 7.076 10.206 10.878 37.466 o 20 0 4 175.812 180.386 46.195 2.002 o 20 0 5 16.896 9.537 11.325 33.974 o 20 1 0 10.001 2.457 3.683 278.711 o 20 1 1 180.231 204.678 12.981 14.279 o 20 1 2 11.489 4.708 4.861 168.059 o 20 1 3 171.863 174.034 12.447 15.909 o 20 1 4 11.621 6.422 4.861 166.477 o 20 1 5 25.404 15.396 8.274 58.795 o 20 2 0 33.571 18.819 5.451 109.152 o 20 2 1 8.568 5.415 4.181 224.621 o 20 2 2 38.916 32.089 6.935 70.977 o 20 2 3 39.796 49.225 8.385 50.708 o 20 2 4 42.032 38.918 7.501 60.978 o 20 2 5 22.780 6.529 11.474 32.837 o 20 3 0 0.054 0.817 3.716 326.538 o 20 3 1 25.256 22.874 6.062 97.350 o 20 3 2 11.718 13.133 5.244 141.611 o 20 3 3 27.066 37.590 7.395 67.288 o 20 3 4 12.025 0.000 5.678 129.172 o 20 3 5 33.765 49.643 12.623 25.741 o 20 4 0 27.079 25.339 6.135 93.654 o 20 4 1 9.712 3.392 4.339 210.305 o 20 4 2 113.978 119.566 12.478 19.946 o 20 4 3 4.671 6.355 5.208 156.684 o 20 4 4 44.049 34.328 9.249 43.830 o 20 5 0 1.220 -6.797 3.290 409.128 o 20 5 1 129.769 160.104 17.551 11.273 o 20 5 2 13.474 12.664 5.402 132.942 o 20 5 3 109.371 123.982 13.129 18.696 o 20 5 4 4.336 1.751 7.508 78.901 o 20 6 0 67.751 87.428 13.335 20.963 o 20 6 1 20.355 15.321 5.822 110.250 o 20 6 2 76.288 80.861 10.796 28.764 o 20 6 3 12.757 8.442 11.325 34.303 o 20 7 0 18.062 13.152 7.250 77.138 o 20 7 1 0.570 4.164 7.578 78.304 o 20 7 2 7.910 8.345 11.921 31.331 o 21 1 0 37.215 53.600 8.126 53.331 o 21 1 1 3.448 4.407 4.170 242.638 o 21 1 2 7.819 7.206 4.712 181.851 o 21 1 3 34.420 18.158 6.214 89.638 o 21 1 4 18.912 21.501 6.828 83.505 o 21 2 0 85.112 90.138 13.723 19.226 o 21 2 1 42.337 53.022 11.666 28.937 o 21 2 2 234.932 287.897 16.358 8.966 o 21 2 3 58.518 81.908 10.754 30.469 o 21 2 4 70.777 73.561 14.282 18.849 o 21 3 0 33.398 25.565 6.328 85.737 o 21 3 1 93.341 109.991 13.379 19.208 o 21 3 2 66.731 84.806 10.740 29.659 o 21 3 3 107.295 127.861 12.835 19.308 o 21 3 4 15.044 12.494 6.956 84.480 o 21 4 0 5.214 -1.122 4.272 233.198 o 21 4 1 25.179 40.159 8.037 58.824 o 21 4 2 53.799 55.910 9.120 41.622 o 21 4 3 7.435 10.059 5.815 123.260 o 21 4 4 25.575 28.313 15.796 17.455 o 21 5 0 0.460 1.649 4.348 236.728 o 21 5 1 10.778 5.852 5.463 136.794 o 21 5 2 7.226 5.054 4.939 169.882 o 21 5 3 8.482 3.389 5.434 142.044 o 21 6 0 62.111 76.088 12.665 23.402 o 21 6 1 1.966 4.896 5.310 155.421 o 21 6 2 17.853 14.345 8.844 53.676 o 22 0 0 43.694 32.447 28.611 5.435 o 22 0 1 211.198 216.275 19.908 7.864 o 22 0 2 78.319 104.010 16.958 13.537 o 22 0 3 158.577 201.335 24.737 6.118 o 22 0 4 76.650 60.060 16.190 15.207 o 22 1 0 19.923 11.696 5.291 131.058 o 22 1 1 46.067 57.376 8.906 44.316 o 22 1 2 7.152 3.741 4.494 203.138 o 22 1 3 68.038 70.818 10.044 33.373 o 22 2 0 11.055 22.722 6.305 99.933 o 22 2 1 0.184 5.077 4.517 216.043 o 22 2 2 22.565 9.209 5.640 116.852 o 22 2 3 14.035 17.516 6.297 99.905 o 22 3 0 21.368 28.356 6.631 84.871 o 22 3 1 49.491 55.058 8.978 43.392 o 22 3 2 0.511 -0.504 4.972 183.000 o 22 3 3 8.122 7.166 6.969 88.384 o 22 4 0 29.589 23.457 6.483 85.080 o 22 4 1 66.189 80.431 15.271 16.843 o 22 4 2 41.371 49.755 8.888 45.911 o 22 4 3 38.703 49.573 13.114 23.803 o 22 5 0 47.845 57.296 9.057 42.898 o 22 5 1 13.657 9.634 5.868 116.290 o 22 5 2 103.491 135.101 18.879 10.645 o 23 1 0 0.008 -0.045 4.286 247.457 o 23 1 1 0.178 3.955 4.890 186.181 o 23 1 2 6.808 10.118 5.958 118.371 o 23 2 0 2.537 6.652 4.721 191.887 o 23 2 1 117.340 144.484 18.885 10.364 o 23 2 2 3.040 1.580 5.210 162.042 o 23 3 0 43.155 45.444 9.035 44.775 o 23 3 1 16.978 18.178 6.559 91.296 o 23 3 2 75.650 81.399 13.637 20.000 o 23 4 0 11.918 7.089 5.420 136.805 o 23 4 1 13.954 12.683 6.663 91.746 o 24 0 0 0.111 11.921 12.517 28.744 o 24 0 1 90.362 97.159 23.545 7.489 o 24 1 0 11.044 6.487 7.587 74.406 o 24 1 1 13.804 9.343 8.698 56.597 o 24 2 0 0.187 7.465 6.731 98.322 o ; _iucr_refine_instructions_details ; TITL GVSU1119C in Pna21 #33 REM reset to Pna21 #33 CELL 0.71073 18.6919 10.5612 8.1065 90 90 90 ZERR 4 0.0018 0.001 0.0008 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5-X,0.5+Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SFAC C H N O S UNIT 68 76 4 8 4 L.S. 18 PLAN 10 TEMP -100 CONF BOND fmap 2 acta MORE -1 BOND $H WGHT 0.048708 0.348406 FVAR 0.183175 REM REM REM S1 5 0.72184 0.33613 0.78507 11.00000 0.03826 0.03241 0.02636 = -0.00066 -0.00180 -0.00207 O1 4 0.73384 0.21606 0.86148 11.00000 0.04993 0.04174 0.03126 = 0.00755 -0.00040 0.00178 O2 4 0.75467 0.44756 0.85210 11.00000 0.05090 0.04452 0.03573 = -0.00703 -0.00558 -0.00803 N1 3 0.74850 0.32499 0.59342 11.00000 0.03681 0.03019 0.02627 = 0.00002 0.00161 -0.00459 C1 1 0.62852 0.36040 0.78105 11.00000 0.03735 0.03606 0.02917 = -0.00212 0.00357 0.00108 C2 1 0.60134 0.47861 0.73735 11.00000 0.04620 0.03358 0.06937 = -0.00353 0.00662 0.00212 AFIX 43 H2 2 0.63262 0.54842 0.72127 11.00000 -1.20000 AFIX 0 C3 1 0.52844 0.49307 0.71769 11.00000 0.04994 0.03986 0.08450 = 0.00115 0.00912 0.01180 AFIX 43 H3 2 0.50991 0.57356 0.68745 11.00000 -1.20000 AFIX 0 C4 1 0.48151 0.39255 0.74114 11.00000 0.03808 0.05208 0.06736 = -0.00772 0.00971 0.00623 C5 1 0.50959 0.27670 0.78593 11.00000 0.04331 0.04890 0.04180 = -0.00462 0.00907 -0.00901 AFIX 43 H5 2 0.47805 0.20759 0.80438 11.00000 -1.20000 AFIX 0 C6 1 0.58238 0.25850 0.80467 11.00000 0.04631 0.03672 0.02808 = 0.00019 0.00657 -0.00055 AFIX 43 H6 2 0.60068 0.17751 0.83330 11.00000 -1.20000 AFIX 0 C7 1 0.40163 0.40913 0.71503 11.00000 0.04309 0.07385 0.12282 = -0.00654 0.00694 0.01098 AFIX 137 H7a 2 0.39009 0.39509 0.59853 11.00000 -1.50000 H7b 2 0.37561 0.34781 0.78309 11.00000 -1.50000 H7c 2 0.38762 0.49520 0.74661 11.00000 -1.50000 AFIX 0 C8 1 0.72467 0.21466 0.49734 11.00000 0.04994 0.02844 0.03161 = -0.00182 0.00291 -0.00583 AFIX 23 H8a 2 0.76337 0.18977 0.42053 11.00000 -1.20000 H8b 2 0.71644 0.14295 0.57368 11.00000 -1.20000 AFIX 0 C9 1 0.65767 0.23752 0.40004 11.00000 0.04490 0.05658 0.04211 = -0.01325 0.00525 -0.01460 AFIX 43 H9 2 0.61540 0.25673 0.46012 11.00000 -1.20000 AFIX 0 C10 1 0.65270 0.23318 0.23997 11.00000 0.05396 0.04837 0.04557 = -0.00910 -0.00186 -0.00363 AFIX 93 H10a 2 0.69372 0.21429 0.17529 11.00000 -1.20000 H10b 2 0.60806 0.24891 0.18783 11.00000 -1.20000 AFIX 0 C11 1 0.76375 0.44021 0.49892 11.00000 0.04102 0.02794 0.03131 = 0.00549 -0.00115 -0.00211 AFIX 23 H11a 2 0.72285 0.45962 0.42557 11.00000 -1.20000 H11b 2 0.77023 0.51238 0.57541 11.00000 -1.20000 AFIX 0 C12 1 0.83103 0.42273 0.39627 11.00000 0.03352 0.02599 0.03469 = 0.00412 0.00181 -0.00250 C13 1 0.89694 0.41579 0.47377 11.00000 0.03983 0.04891 0.03648 = 0.00302 -0.00302 0.00047 AFIX 43 H13 2 0.89984 0.42212 0.59048 11.00000 -1.20000 AFIX 0 C14 1 0.95885 0.39959 0.38125 11.00000 0.03218 0.05656 0.06076 = 0.01261 -0.00332 0.00383 AFIX 43 H14 2 1.00392 0.39361 0.43485 11.00000 -1.20000 AFIX 0 C15 1 0.95489 0.39220 0.21159 11.00000 0.04459 0.06405 0.05361 = 0.00788 0.01253 0.00505 AFIX 43 H15 2 0.99726 0.38145 0.14840 11.00000 -1.20000 AFIX 0 C16 1 0.89003 0.40032 0.13427 11.00000 0.05901 0.05800 0.03782 = 0.00045 0.00418 0.00454 AFIX 43 H16 2 0.88746 0.39641 0.01734 11.00000 -1.20000 AFIX 0 C17 1 0.82771 0.41431 0.22676 11.00000 0.03634 0.04408 0.03644 = 0.00394 0.00108 -0.00131 AFIX 43 H17 2 0.78267 0.41807 0.17269 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.328125 0.166667 0.777778 11 0.05 0.32 Q2 1 0.78125 0.5 0.277778 11 0.05 0.29 Q3 1 0.734375 0.333333 0.685185 11 0.05 0.25 Q4 1 0.734375 0.138889 0.777778 11 0.05 0.24 REM The information below was added by Olex2. REM REM R1 = 0.0428 for 2960 Fo > 4sig(Fo) and 0.0556 for all 3619 data REM 191 parameters refined using 1 restraints REM Highest difference peak 0.3207, deepest hole -0.2432 REM Mean Shift 0.0049, Max Shift 0.0992. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0556 REM R1_gt = 0.0428 REM wR_ref = 0.1079 REM GOOF = 1.0252 REM Shift_max = 0.0992 REM Shift_mean = 0.0049 REM Reflections_all = 3619 REM Reflections_gt = 2960 REM Parameters = 191 REM Hole = -0.2432 REM Peak = 0.3207 REM Flack = 0.02(9) ;