data_2_a _audit_creation_date 2018-04-09 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _shelx_SHELXL_version_number '2014/7' _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _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. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '2(C10 H12 S Si)' _chemical_formula_sum 'C20 H24 S2 Si2' _chemical_formula_weight 384.69 _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' 0.0000 0.0010 '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' 'S' 'S' 0.0440 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0270 0.0230 '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 7.5473(5) _cell_length_b 10.0996(6) _cell_length_c 13.5908(9) _cell_angle_alpha 83.7500(10) _cell_angle_beta 82.1740(10) _cell_angle_gamma 88.5200(10) _cell_volume 1020.14(11) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9922 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 15.79 _cell_measurement_theta_min 2.29 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.065 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type 'none' _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description ? _exptl_crystal_F_000 408 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_unetI/netI 0.0321 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 28467 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 14.357 _diffrn_reflns_theta_max 15.908 _diffrn_reflns_theta_min 1.179 _diffrn_ambient_temperature 298.15 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type ? _diffrn_radiation_wavelength 0.41328 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3995 _reflns_number_total 4881 _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 'XL (Sheldrick, 2008)' _computing_structure_solution ? _refine_diff_density_max 0.292 _refine_diff_density_min -0.256 _refine_diff_density_rms 0.046 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 223 _refine_ls_number_reflns 4881 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0346 _refine_ls_restrained_S_all 1.090 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0861P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0972 _refine_ls_wR_factor_ref 0.1017 _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 2.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C6(H6), C13(H13), C14(H14), C16(H16) 2.b Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C) ; _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 S1 S 0.88147(6) 0.94284(4) 0.64589(3) 0.04369(12) Uani 1 1 d . . . . . Si1 Si 1.04078(6) 0.58034(4) 0.18488(3) 0.04376(12) Uani 1 1 d . . . . . C1 C 0.96168(18) 0.94116(14) 0.52035(10) 0.0358(3) Uani 1 1 d . . . . . C2 C 0.96426(18) 0.84244(14) 0.45234(11) 0.0360(3) Uani 1 1 d . . . . . C3 C 0.9038(2) 0.71158(15) 0.46616(12) 0.0425(3) Uani 1 1 d . . . . . H3 H 0.8481 0.6758 0.5283 0.051 Uiso 1 1 calc R . . . . C4 C 0.9274(2) 0.63557(15) 0.38680(12) 0.0444(3) Uani 1 1 d . . . . . H4 H 0.8872 0.5482 0.3968 0.053 Uiso 1 1 calc R . . . . C5 C 1.00993(19) 0.68535(15) 0.29157(11) 0.0392(3) Uani 1 1 d . . . . . C6 C 1.06879(19) 0.81611(14) 0.27818(11) 0.0397(3) Uani 1 1 d . . . . . H6 H 1.1230 0.8519 0.2157 0.048 Uiso 1 1 calc R . . . . C7 C 1.04726(18) 0.89375(14) 0.35733(11) 0.0368(3) Uani 1 1 d . . . . . C8 C 0.8585(3) 0.6193(3) 0.10678(17) 0.0769(7) Uani 1 1 d . . . . . H8A H 0.7452 0.5989 0.1463 0.115 Uiso 1 1 calc GR . . . . H8B H 0.8748 0.5669 0.0513 0.115 Uiso 1 1 calc GR . . . . H8C H 0.8613 0.7122 0.0824 0.115 Uiso 1 1 calc GR . . . . C9 C 1.0364(3) 0.40128(18) 0.23416(16) 0.0630(5) Uani 1 1 d . . . . . H9A H 1.1311 0.3824 0.2743 0.095 Uiso 1 1 calc GR . . . . H9B H 1.0522 0.3476 0.1794 0.095 Uiso 1 1 calc GR . . . . H9C H 0.9235 0.3814 0.2742 0.095 Uiso 1 1 calc GR . . . . C10 C 1.2612(3) 0.6194(2) 0.10804(14) 0.0592(4) Uani 1 1 d . . . . . H10A H 1.2612 0.7107 0.0796 0.089 Uiso 1 1 calc GR . . . . H10B H 1.2811 0.5624 0.0554 0.089 Uiso 1 1 calc GR . . . . H10C H 1.3547 0.6053 0.1495 0.089 Uiso 1 1 calc GR . . . . S2 S 0.44698(6) 0.56103(4) 0.35508(3) 0.04496(12) Uani 1 1 d . . . . . Si2 Si 0.39750(6) 0.91981(4) 0.81641(3) 0.04283(12) Uani 1 1 d . . . . . C11 C 0.47071(18) 0.56020(13) 0.47993(10) 0.0356(3) Uani 1 1 d . . . . . C12 C 0.44315(18) 0.65922(14) 0.54836(10) 0.0360(3) Uani 1 1 d . . . . . C13 C 0.3890(2) 0.79231(15) 0.53545(12) 0.0434(3) Uani 1 1 d . . . . . H13 H 0.3613 0.8301 0.4738 0.052 Uiso 1 1 calc R . . . . C14 C 0.3772(2) 0.86729(15) 0.61501(12) 0.0445(3) Uani 1 1 d . . . . . H14 H 0.3418 0.9561 0.6055 0.053 Uiso 1 1 calc R . . . . C15 C 0.41613(19) 0.81532(15) 0.70951(11) 0.0391(3) Uani 1 1 d . . . . . C16 C 0.4698(2) 0.68221(14) 0.72217(11) 0.0401(3) Uani 1 1 d . . . . . H16 H 0.4968 0.6447 0.7840 0.048 Uiso 1 1 calc R . . . . C17 C 0.48303(19) 0.60542(14) 0.64284(11) 0.0371(3) Uani 1 1 d . . . . . C18 C 0.1703(3) 0.9013(2) 0.88915(15) 0.0648(5) Uani 1 1 d . . . . . H18A H 0.0819 0.9297 0.8465 0.097 Uiso 1 1 calc GR . . . . H18B H 0.1604 0.9550 0.9438 0.097 Uiso 1 1 calc GR . . . . H18C H 0.1513 0.8096 0.9146 0.097 Uiso 1 1 calc GR . . . . C19 C 0.5705(3) 0.8625(2) 0.89813(14) 0.0613(5) Uani 1 1 d . . . . . H19A H 0.5493 0.7713 0.9244 0.092 Uiso 1 1 calc GR . . . . H19B H 0.5640 0.9169 0.9522 0.092 Uiso 1 1 calc GR . . . . H19C H 0.6870 0.8699 0.8597 0.092 Uiso 1 1 calc GR . . . . C20 C 0.4316(3) 1.09749(17) 0.76750(15) 0.0587(5) Uani 1 1 d . . . . . H20A H 0.5452 1.1071 0.7262 0.088 Uiso 1 1 calc GR . . . . H20B H 0.4291 1.1503 0.8223 0.088 Uiso 1 1 calc GR . . . . H20C H 0.3380 1.1270 0.7287 0.088 Uiso 1 1 calc GR . . . . 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 S1 0.0583(2) 0.03505(19) 0.0361(2) -0.00784(15) 0.00436(16) -0.00928(16) Si1 0.0481(2) 0.0422(2) 0.0445(2) -0.01764(18) -0.00871(18) 0.00103(18) C1 0.0387(7) 0.0346(7) 0.0342(7) -0.0079(5) -0.0016(5) -0.0020(5) C2 0.0369(7) 0.0355(7) 0.0364(7) -0.0079(6) -0.0037(5) -0.0019(5) C3 0.0482(8) 0.0380(7) 0.0404(8) -0.0074(6) 0.0014(6) -0.0084(6) C4 0.0512(8) 0.0357(7) 0.0471(9) -0.0103(6) -0.0029(7) -0.0084(6) C5 0.0413(7) 0.0375(7) 0.0411(8) -0.0116(6) -0.0076(6) -0.0008(6) C6 0.0451(7) 0.0392(7) 0.0349(7) -0.0076(6) -0.0023(6) -0.0010(6) C7 0.0410(7) 0.0324(7) 0.0378(7) -0.0076(6) -0.0045(6) -0.0019(6) C8 0.0720(13) 0.0989(17) 0.0719(14) -0.0430(13) -0.0303(11) 0.0199(12) C9 0.0718(12) 0.0422(9) 0.0766(13) -0.0205(9) -0.0036(10) -0.0040(8) C10 0.0637(11) 0.0657(11) 0.0484(10) -0.0150(8) -0.0004(8) -0.0044(9) S2 0.0658(3) 0.03409(19) 0.0376(2) -0.00694(15) -0.01569(17) 0.00870(17) Si2 0.0475(2) 0.0403(2) 0.0422(2) -0.01438(18) -0.00403(17) 0.00314(18) C11 0.0398(7) 0.0336(7) 0.0346(7) -0.0061(5) -0.0079(5) 0.0013(5) C12 0.0386(7) 0.0354(7) 0.0351(7) -0.0071(5) -0.0065(5) 0.0013(5) C13 0.0561(9) 0.0359(7) 0.0400(8) -0.0057(6) -0.0133(6) 0.0066(6) C14 0.0538(9) 0.0337(7) 0.0479(9) -0.0096(6) -0.0113(7) 0.0090(6) C15 0.0406(7) 0.0371(7) 0.0406(8) -0.0100(6) -0.0039(6) -0.0006(6) C16 0.0477(8) 0.0373(7) 0.0362(7) -0.0058(6) -0.0080(6) 0.0016(6) C17 0.0407(7) 0.0324(7) 0.0394(8) -0.0062(6) -0.0080(6) 0.0023(6) C18 0.0592(11) 0.0736(13) 0.0593(12) -0.0129(10) 0.0044(9) 0.0009(9) C19 0.0666(11) 0.0690(12) 0.0538(11) -0.0236(9) -0.0168(8) 0.0108(9) C20 0.0661(11) 0.0414(9) 0.0697(12) -0.0189(8) -0.0036(9) 0.0013(8) _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 S1 C1 1.7327(14) . ? S1 C7 1.7432(14) 2_776 ? Si1 C5 1.8739(15) . ? Si1 C8 1.858(2) . ? Si1 C9 1.8583(19) . ? Si1 C10 1.8669(19) . ? C1 C1 1.363(3) 2_776 ? C1 C2 1.4295(19) . ? C2 C3 1.394(2) . ? C2 C7 1.407(2) . ? C3 H3 0.9300 . ? C3 C4 1.380(2) . ? C4 H4 0.9300 . ? C4 C5 1.404(2) . ? C5 C6 1.389(2) . ? C6 H6 0.9300 . ? C6 C7 1.3884(19) . ? C7 S1 1.7432(14) 2_776 ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? S2 C11 1.7293(14) . ? S2 C17 1.7476(14) 2_666 ? Si2 C15 1.8748(15) . ? Si2 C18 1.8623(19) . ? Si2 C19 1.8678(19) . ? Si2 C20 1.8563(19) . ? C11 C11 1.366(3) 2_666 ? C11 C12 1.4309(19) . ? C12 C13 1.3943(19) . ? C12 C17 1.407(2) . ? C13 H13 0.9300 . ? C13 C14 1.378(2) . ? C14 H14 0.9300 . ? C14 C15 1.400(2) . ? C15 C16 1.393(2) . ? C16 H16 0.9300 . ? C16 C17 1.3866(19) . ? C17 S2 1.7475(14) 2_666 ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? 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 C1 S1 C7 90.71(7) . 2_776 ? C8 Si1 C5 109.11(8) . . ? C8 Si1 C9 110.25(11) . . ? C8 Si1 C10 109.49(11) . . ? C9 Si1 C5 109.55(8) . . ? C9 Si1 C10 109.47(9) . . ? C10 Si1 C5 108.96(8) . . ? C1 C1 S1 112.19(14) 2_776 . ? C1 C1 C2 114.58(16) 2_776 . ? C2 C1 S1 133.22(11) . . ? C3 C2 C1 131.36(14) . . ? C3 C2 C7 118.90(13) . . ? C7 C2 C1 109.73(13) . . ? C2 C3 H3 120.3 . . ? C4 C3 C2 119.40(14) . . ? C4 C3 H3 120.3 . . ? C3 C4 H4 118.8 . . ? C3 C4 C5 122.36(14) . . ? C5 C4 H4 118.8 . . ? C4 C5 Si1 121.65(11) . . ? C6 C5 Si1 120.43(11) . . ? C6 C5 C4 117.92(13) . . ? C5 C6 H6 119.7 . . ? C7 C6 C5 120.51(14) . . ? C7 C6 H6 119.7 . . ? C2 C7 S1 112.79(10) . 2_776 ? C6 C7 S1 126.31(11) . 2_776 ? C6 C7 C2 120.90(13) . . ? Si1 C8 H8A 109.5 . . ? Si1 C8 H8B 109.5 . . ? Si1 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si1 C9 H9A 109.5 . . ? Si1 C9 H9B 109.5 . . ? Si1 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si1 C10 H10A 109.5 . . ? Si1 C10 H10B 109.5 . . ? Si1 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C11 S2 C17 90.74(7) . 2_666 ? C18 Si2 C15 109.40(8) . . ? C18 Si2 C19 109.87(10) . . ? C19 Si2 C15 108.83(7) . . ? C20 Si2 C15 109.53(8) . . ? C20 Si2 C18 108.86(9) . . ? C20 Si2 C19 110.34(10) . . ? C11 C11 S2 112.40(14) 2_666 . ? C11 C11 C12 114.35(16) 2_666 . ? C12 C11 S2 133.25(11) . . ? C13 C12 C11 131.37(13) . . ? C13 C12 C17 118.72(13) . . ? C17 C12 C11 109.91(12) . . ? C12 C13 H13 120.4 . . ? C14 C13 C12 119.28(14) . . ? C14 C13 H13 120.4 . . ? C13 C14 H14 118.6 . . ? C13 C14 C15 122.75(13) . . ? C15 C14 H14 118.6 . . ? C14 C15 Si2 121.69(11) . . ? C16 C15 Si2 120.50(11) . . ? C16 C15 C14 117.80(13) . . ? C15 C16 H16 119.9 . . ? C17 C16 C15 120.21(13) . . ? C17 C16 H16 119.9 . . ? C12 C17 S2 112.60(10) . 2_666 ? C16 C17 S2 126.13(11) . 2_666 ? C16 C17 C12 121.25(13) . . ? Si2 C18 H18A 109.5 . . ? Si2 C18 H18B 109.5 . . ? Si2 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si2 C19 H19A 109.5 . . ? Si2 C19 H19B 109.5 . . ? Si2 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si2 C20 H20A 109.5 . . ? Si2 C20 H20B 109.5 . . ? Si2 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 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 S1 C1 C2 C3 -1.2(3) . . . . ? S1 C1 C2 C7 -179.90(12) . . . . ? Si1 C5 C6 C7 -179.51(11) . . . . ? C1 C1 C2 C3 178.42(17) 2_776 . . . ? C1 C1 C2 C7 -0.3(2) 2_776 . . . ? C1 C2 C3 C4 -178.33(15) . . . . ? C1 C2 C7 S1 0.15(15) . . . 2_776 ? C1 C2 C7 C6 179.03(13) . . . . ? C2 C3 C4 C5 -0.3(2) . . . . ? C3 C2 C7 S1 -178.74(11) . . . 2_776 ? C3 C2 C7 C6 0.1(2) . . . . ? C3 C4 C5 Si1 179.94(12) . . . . ? C3 C4 C5 C6 -0.1(2) . . . . ? C4 C5 C6 C7 0.5(2) . . . . ? C5 C6 C7 S1 178.16(12) . . . 2_776 ? C5 C6 C7 C2 -0.6(2) . . . . ? C7 S1 C1 C1 0.18(16) 2_776 . . 2_776 ? C7 S1 C1 C2 179.79(15) 2_776 . . . ? C7 C2 C3 C4 0.3(2) . . . . ? C8 Si1 C5 C4 98.05(16) . . . . ? C8 Si1 C5 C6 -81.90(16) . . . . ? C9 Si1 C5 C4 -22.74(15) . . . . ? C9 Si1 C5 C6 157.32(13) . . . . ? C10 Si1 C5 C4 -142.46(13) . . . . ? C10 Si1 C5 C6 37.59(15) . . . . ? S2 C11 C12 C13 -1.0(3) . . . . ? S2 C11 C12 C17 -179.93(12) . . . . ? Si2 C15 C16 C17 179.90(11) . . . . ? C11 C11 C12 C13 178.37(18) 2_666 . . . ? C11 C11 C12 C17 -0.6(2) 2_666 . . . ? C11 C12 C13 C14 -178.49(16) . . . . ? C11 C12 C17 S2 0.37(16) . . . 2_666 ? C11 C12 C17 C16 178.92(13) . . . . ? C12 C13 C14 C15 -0.5(2) . . . . ? C13 C12 C17 S2 -178.71(12) . . . 2_666 ? C13 C12 C17 C16 -0.2(2) . . . . ? C13 C14 C15 Si2 -179.68(13) . . . . ? C13 C14 C15 C16 0.3(2) . . . . ? C14 C15 C16 C17 -0.1(2) . . . . ? C15 C16 C17 S2 178.37(12) . . . 2_666 ? C15 C16 C17 C12 0.0(2) . . . . ? C17 S2 C11 C11 0.23(16) 2_666 . . 2_666 ? C17 S2 C11 C12 179.61(15) 2_666 . . . ? C17 C12 C13 C14 0.4(2) . . . . ? C18 Si2 C15 C14 92.39(15) . . . . ? C18 Si2 C15 C16 -87.61(14) . . . . ? C19 Si2 C15 C14 -147.56(14) . . . . ? C19 Si2 C15 C16 32.44(15) . . . . ? C20 Si2 C15 C14 -26.86(15) . . . . ? C20 Si2 C15 C16 153.14(13) . . . . ? _shelx_res_file ; 2_a.res created by SHELXL-2014/7 TITL 2_a.res in P-1 REM Old TITL 2 in P-1 REM SHELXT solution in P-1 REM R1 0.137, Rweak 0.004, Alpha 0.018, Orientation as input REM Formula found by SHELXT: C20 Si2 S2 CELL 0.41328 7.5473 10.0996 13.5908 83.75 82.174 88.52 ZERR 2 0.0005 0.0006 0.0009 0.001 0.001 0.001 LATT 1 SFAC C H S Si DISP C -0 0.001 1.09 DISP S 0.044 0.041 95.06 DISP Si 0.027 0.023 53.26 UNIT 40 48 4 4 L.S. 10 PLAN 20 TEMP 25 BOND $H LIST 4 HTAB WPDB -2 CONF fmap 2 acta OMIT 1 0 0 REM REM REM WGHT 0.053500 0.086100 FVAR 0.74738 S1 3 0.881471 0.942838 0.645888 11.00000 0.05829 0.03505 = 0.03610 -0.00784 0.00436 -0.00928 SI1 4 1.040781 0.580336 0.184879 11.00000 0.04813 0.04221 = 0.04446 -0.01764 -0.00871 0.00103 C1 1 0.961684 0.941159 0.520347 11.00000 0.03867 0.03456 = 0.03421 -0.00793 -0.00159 -0.00205 C2 1 0.964263 0.842438 0.452339 11.00000 0.03686 0.03548 = 0.03637 -0.00795 -0.00368 -0.00186 C3 1 0.903804 0.711576 0.466155 11.00000 0.04824 0.03797 = 0.04037 -0.00736 0.00144 -0.00843 AFIX 43 H3 2 0.848086 0.675824 0.528282 11.00000 -1.20000 AFIX 0 C4 1 0.927391 0.635567 0.386798 11.00000 0.05115 0.03571 = 0.04709 -0.01035 -0.00286 -0.00842 AFIX 43 H4 2 0.887166 0.548246 0.396771 11.00000 -1.20000 AFIX 0 C5 1 1.009929 0.685351 0.291565 11.00000 0.04129 0.03754 = 0.04106 -0.01160 -0.00757 -0.00077 C6 1 1.068789 0.816106 0.278184 11.00000 0.04510 0.03919 = 0.03492 -0.00765 -0.00235 -0.00102 AFIX 43 H6 2 1.123026 0.851901 0.215731 11.00000 -1.20000 AFIX 0 C7 1 1.047263 0.893749 0.357328 11.00000 0.04095 0.03243 = 0.03780 -0.00759 -0.00452 -0.00186 C8 1 0.858493 0.619274 0.106784 11.00000 0.07199 0.09893 = 0.07186 -0.04303 -0.03033 0.01988 AFIX 137 H8A 2 0.745188 0.598881 0.146256 11.00000 -1.50000 H8B 2 0.874848 0.566894 0.051312 11.00000 -1.50000 H8C 2 0.861267 0.712164 0.082437 11.00000 -1.50000 AFIX 0 C9 1 1.036361 0.401283 0.234161 11.00000 0.07178 0.04225 = 0.07662 -0.02050 -0.00360 -0.00399 AFIX 137 H9A 2 1.131137 0.382384 0.274263 11.00000 -1.50000 H9B 2 1.052192 0.347587 0.179447 11.00000 -1.50000 H9C 2 0.923470 0.381378 0.274234 11.00000 -1.50000 AFIX 0 C10 1 1.261210 0.619427 0.108037 11.00000 0.06372 0.06569 = 0.04842 -0.01501 -0.00040 -0.00444 AFIX 137 H10A 2 1.261156 0.710710 0.079620 11.00000 -1.50000 H10B 2 1.281141 0.562357 0.055449 11.00000 -1.50000 H10C 2 1.354682 0.605315 0.149527 11.00000 -1.50000 AFIX 0 S2 3 0.446979 0.561031 0.355085 11.00000 0.06582 0.03409 = 0.03763 -0.00694 -0.01569 0.00870 SI2 4 0.397502 0.919813 0.816410 11.00000 0.04746 0.04025 = 0.04225 -0.01438 -0.00403 0.00314 C11 1 0.470714 0.560197 0.479927 11.00000 0.03984 0.03360 = 0.03464 -0.00612 -0.00785 0.00129 C12 1 0.443147 0.659218 0.548359 11.00000 0.03858 0.03543 = 0.03506 -0.00710 -0.00654 0.00133 C13 1 0.389048 0.792306 0.535453 11.00000 0.05615 0.03587 = 0.04005 -0.00573 -0.01331 0.00656 AFIX 43 H13 2 0.361285 0.830060 0.473827 11.00000 -1.20000 AFIX 0 C14 1 0.377167 0.867288 0.615007 11.00000 0.05380 0.03369 = 0.04789 -0.00964 -0.01132 0.00902 AFIX 43 H14 2 0.341782 0.956133 0.605517 11.00000 -1.20000 AFIX 0 C15 1 0.416133 0.815319 0.709514 11.00000 0.04057 0.03709 = 0.04063 -0.01000 -0.00385 -0.00062 C16 1 0.469795 0.682206 0.722170 11.00000 0.04771 0.03731 = 0.03620 -0.00581 -0.00804 0.00164 AFIX 43 H16 2 0.496821 0.644741 0.784024 11.00000 -1.20000 AFIX 0 C17 1 0.483028 0.605425 0.642836 11.00000 0.04068 0.03243 = 0.03940 -0.00618 -0.00804 0.00225 C18 1 0.170269 0.901313 0.889150 11.00000 0.05923 0.07357 = 0.05926 -0.01295 0.00444 0.00092 AFIX 137 H18A 2 0.081924 0.929748 0.846532 11.00000 -1.50000 H18B 2 0.160448 0.955033 0.943773 11.00000 -1.50000 H18C 2 0.151296 0.809621 0.914643 11.00000 -1.50000 AFIX 0 C19 1 0.570481 0.862513 0.898134 11.00000 0.06660 0.06904 = 0.05377 -0.02360 -0.01682 0.01085 AFIX 137 H19A 2 0.549298 0.771333 0.924414 11.00000 -1.50000 H19B 2 0.564000 0.916898 0.952241 11.00000 -1.50000 H19C 2 0.687048 0.869860 0.859749 11.00000 -1.50000 AFIX 0 C20 1 0.431559 1.097494 0.767495 11.00000 0.06608 0.04145 = 0.06974 -0.01887 -0.00358 0.00135 AFIX 137 H20A 2 0.545196 1.107086 0.726174 11.00000 -1.50000 H20B 2 0.429095 1.150277 0.822305 11.00000 -1.50000 H20C 2 0.338001 1.127008 0.728709 11.00000 -1.50000 AFIX 0 HKLF 4 REM 2_a.res in P-1 REM R1 = 0.0346 for 3995 Fo > 4sig(Fo) and 0.0415 for all 4881 data REM 223 parameters refined using 0 restraints END WGHT 0.0537 0.0862 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.292, deepest hole -0.256, 1-sigma level 0.046 Q1 1 0.4576 0.5692 0.4240 11.00000 0.05 0.29 Q2 1 0.4515 0.6342 0.5973 11.00000 0.05 0.27 Q3 1 1.0007 0.8641 0.4029 11.00000 0.05 0.25 Q4 1 0.9191 0.9406 0.5744 11.00000 0.05 0.25 Q5 1 0.4016 0.8617 0.7553 11.00000 0.05 0.24 Q6 1 1.0302 0.8578 0.3183 11.00000 0.05 0.23 Q7 1 0.9675 0.6637 0.3369 11.00000 0.05 0.21 Q8 1 0.9289 0.6709 0.4250 11.00000 0.05 0.20 Q9 1 1.0205 0.6368 0.2523 11.00000 0.05 0.20 Q10 1 0.2722 0.9001 0.8610 11.00000 0.05 0.20 Q11 1 0.4234 0.7505 0.7222 11.00000 0.05 0.20 Q12 1 0.3734 0.8270 0.5785 11.00000 0.05 0.20 Q13 1 1.0347 0.7470 0.2885 11.00000 0.05 0.19 Q14 1 0.4301 1.0194 0.7960 11.00000 0.05 0.19 Q15 1 1.0000 1.0000 0.5000 10.50000 0.05 0.18 Q16 1 0.4686 0.6168 0.5068 11.00000 0.05 0.17 Q17 1 0.4486 0.6438 0.6827 11.00000 0.05 0.17 Q18 1 0.8482 0.9030 0.7029 11.00000 0.05 0.17 Q19 1 0.5000 0.5000 0.5000 10.50000 0.05 0.17 Q20 1 0.9594 0.7722 0.4593 11.00000 0.05 0.17 ; _shelx_res_checksum 72110 _shelx_hkl_file ; -1 0 0 -5.70 0.70 -1 0 0 -5.40 0.80 1 0 0 -3.00 1.10 1 0 0 -6.90 0.70 1 0 0 -3.20 1.30 1 0 0 -5.40 0.90 -2 0 0 9155.38 485.15 -2 0 0 8890.31 485.05 2 0 0 9191.48 485.55 2 0 0 8718.03 485.25 -3 0 0 13.10 1.50 -3 0 0 15.10 1.60 -3 0 0 16.60 2.20 3 0 0 15.90 1.70 3 0 0 14.90 1.80 3 0 0 11.80 1.80 3 0 0 16.60 2.50 -4 0 0 59.99 4.70 -4 0 0 57.99 4.50 -4 0 0 59.49 4.00 -4 0 0 63.19 4.10 4 0 0 63.99 5.20 4 0 0 56.49 4.40 4 0 0 61.09 4.10 4 0 0 61.89 4.60 -5 0 0 45.30 4.00 -5 0 0 47.60 4.30 -5 0 0 48.00 3.50 -5 0 0 43.60 3.40 5 0 0 45.80 3.90 5 0 0 45.80 4.00 5 0 0 46.50 3.50 -6 0 0 144.29 8.90 -6 0 0 154.38 9.60 -6 0 0 139.09 8.80 -6 0 0 147.29 9.80 6 0 0 136.49 9.40 6 0 0 142.29 9.00 6 0 0 139.99 10.40 6 0 0 145.79 9.50 -7 0 0 24.40 4.20 -7 0 0 29.80 4.20 -7 0 0 26.00 2.70 -7 0 0 26.10 3.70 7 0 0 22.90 3.30 7 0 0 23.40 3.00 7 0 0 21.60 4.00 7 0 0 31.20 4.10 -8 0 0 2.70 1.70 -8 0 0 2.60 1.90 -8 0 0 2.90 1.30 -8 0 0 2.20 1.10 8 0 0 0.90 2.40 8 0 0 3.00 1.90 8 0 0 2.50 1.40 8 0 0 -0.10 1.60 -9 0 0 2.40 1.20 -9 0 0 3.30 2.10 -9 0 0 2.00 1.30 9 0 0 4.60 1.80 9 0 0 1.00 2.60 9 0 0 2.50 1.90 9 -1 0 4.20 3.00 9 -1 0 6.40 2.40 9 -1 0 6.30 1.90 9 -1 0 10.50 2.80 -9 1 0 6.50 1.60 -9 1 0 10.70 2.60 -9 1 0 5.20 1.90 8 -1 0 3.90 2.70 8 -1 0 5.30 2.10 8 -1 0 3.80 1.50 8 -1 0 4.60 2.00 -8 1 0 3.90 1.20 -8 1 0 5.40 1.80 -8 1 0 3.70 1.30 -8 1 0 6.90 2.10 7 -1 0 3.40 1.30 7 -1 0 3.40 1.60 7 -1 0 1.80 1.40 7 -1 0 3.20 2.30 -7 1 0 3.30 1.60 -7 1 0 2.50 1.10 -7 1 0 2.20 1.00 -7 1 0 3.00 1.40 6 -1 0 116.39 7.70 6 -1 0 111.69 7.30 6 -1 0 118.39 7.70 -6 1 0 110.59 7.10 -6 1 0 109.59 7.60 -6 1 0 116.89 7.60 -6 1 0 117.29 7.10 5 -1 0 1.70 1.10 5 -1 0 2.20 0.90 5 -1 0 0.80 1.50 5 -1 0 1.70 1.10 -5 1 0 1.10 1.20 -5 1 0 2.00 1.10 -5 1 0 2.50 0.80 -5 1 0 1.20 0.70 4 -1 0 403.06 24.30 4 -1 0 431.76 23.90 4 -1 0 415.76 23.60 4 -1 0 430.46 23.80 -4 1 0 443.26 23.50 -4 1 0 426.76 23.90 -4 1 0 435.26 23.90 -4 1 0 415.66 23.50 3 -1 0 11.20 1.80 3 -1 0 9.60 1.40 -3 1 0 9.60 1.00 -3 1 0 9.90 1.00 -3 1 0 10.60 1.40 2 -1 0 428.36 22.20 2 -1 0 412.06 22.20 2 -1 0 393.36 22.40 2 -1 0 408.06 22.30 -2 1 0 438.86 22.20 -2 1 0 409.86 22.30 -2 1 0 408.06 22.20 -2 1 0 359.06 22.20 0 -1 0 -0.20 0.60 0 -1 0 -0.90 0.50 0 -1 0 -0.50 0.50 0 -1 0 -0.70 0.40 0 1 0 -1.30 0.20 0 1 0 -0.20 0.40 0 1 0 -0.80 0.50 -1 -1 0 619.54 33.20 -1 -1 0 575.94 33.00 1 1 0 646.74 33.50 1 1 0 576.44 33.20 -2 -1 0 3397.76 186.48 -2 -1 0 3470.65 186.28 -2 -1 0 3330.77 186.58 -2 -1 0 3689.93 186.98 2 1 0 3299.87 186.98 2 1 0 3442.16 186.28 2 1 0 3646.54 186.58 2 1 0 3281.07 186.58 -3 -1 0 431.56 23.30 -3 -1 0 417.96 23.70 -3 -1 0 365.46 22.80 -3 -1 0 406.66 23.10 3 1 0 440.16 23.30 3 1 0 384.56 22.90 3 1 0 428.06 23.90 3 1 0 414.46 23.20 -4 -1 0 2137.59 117.69 -4 -1 0 2028.10 118.39 -4 -1 0 2032.50 117.89 -4 -1 0 2203.88 117.49 4 1 0 2122.79 117.89 4 1 0 2197.48 117.99 4 1 0 2167.88 117.49 4 1 0 2405.16 118.99 -5 -1 0 323.67 20.20 -5 -1 0 351.96 19.90 5 1 0 348.47 20.80 5 1 0 356.76 20.00 5 1 0 304.97 19.20 5 1 0 333.67 19.80 -6 -1 0 1.20 1.10 -6 -1 0 1.50 0.90 -6 -1 0 0.90 1.50 -6 -1 0 1.10 1.60 6 1 0 2.10 1.30 6 1 0 3.20 1.60 6 1 0 2.80 1.60 6 1 0 1.60 2.10 -7 -1 0 23.10 2.70 -7 -1 0 17.50 3.30 -7 -1 0 28.70 4.00 -7 -1 0 20.10 2.60 7 1 0 14.50 2.70 7 1 0 14.90 3.70 7 1 0 14.60 2.40 7 1 0 22.00 3.40 -8 -1 0 40.90 3.60 -8 -1 0 41.40 3.80 -8 -1 0 47.30 5.30 -8 -1 0 42.10 4.80 8 1 0 23.80 4.90 8 1 0 29.50 4.10 8 1 0 39.30 3.90 8 1 0 40.10 7.70 -9 -1 0 0.50 1.90 -9 -1 0 0.00 1.00 -9 -1 0 0.20 2.00 9 1 0 0.50 1.90 9 1 0 -0.40 2.70 9 1 0 -0.60 1.50 9 1 0 0.40 1.20 9 -2 0 18.30 2.90 9 -2 0 22.30 3.70 9 -2 0 8.90 3.40 9 -2 0 19.60 2.80 -9 2 0 20.30 2.40 -9 2 0 33.00 4.10 -9 2 0 25.60 2.60 8 -2 0 9.30 2.20 8 -2 0 9.90 2.40 8 -2 0 2.90 2.40 8 -2 0 7.80 1.70 -8 2 0 6.80 1.40 -8 2 0 12.70 2.00 -8 2 0 10.70 2.20 7 -2 0 199.58 11.70 7 -2 0 195.08 12.20 -7 2 0 206.18 12.10 -7 2 0 190.08 11.50 -7 2 0 201.18 11.50 -7 2 0 190.08 11.30 6 -2 0 200.68 11.40 6 -2 0 173.18 10.90 6 -2 0 184.48 12.10 6 -2 0 186.08 11.30 -6 2 0 177.88 10.80 -6 2 0 180.88 11.20 -6 2 0 200.78 10.70 -6 2 0 188.88 10.80 5 -2 0 435.76 24.20 5 -2 0 424.36 23.60 5 -2 0 423.56 23.50 5 -2 0 421.76 23.30 -5 2 0 375.76 23.40 -5 2 0 422.06 23.10 -5 2 0 428.96 23.00 4 -2 0 48.80 3.80 4 -2 0 48.50 3.40 -4 2 0 49.50 3.10 3 -2 0 28.90 1.80 3 -2 0 25.40 1.80 3 -2 0 28.90 2.10 3 -2 0 27.70 2.00 -3 2 0 27.80 1.70 -3 2 0 24.20 1.90 1 -2 0 24.10 1.50 1 -2 0 23.00 1.60 -1 2 0 23.00 1.60 -1 2 0 23.50 1.50 0 -2 0 864.71 45.90 0 -2 0 817.42 46.10 0 -2 0 796.82 45.90 0 -2 0 820.42 45.70 0 2 0 790.42 46.10 0 2 0 903.61 45.90 0 2 0 855.91 45.90 0 2 0 838.92 45.70 -1 -2 0 36.80 3.40 -1 -2 0 35.30 2.60 -1 -2 0 33.80 2.90 -1 -2 0 36.00 3.00 1 2 0 35.80 3.40 1 2 0 37.90 2.90 1 2 0 28.80 2.50 1 2 0 30.70 2.80 -2 -2 0 410.96 23.10 -2 -2 0 435.26 23.30 -2 -2 0 397.76 23.70 -2 -2 0 393.46 22.80 2 2 0 407.16 23.20 2 2 0 377.26 22.80 2 2 0 417.96 23.80 2 2 0 442.76 23.30 -3 -2 0 97.39 6.30 -3 -2 0 101.79 7.40 -3 -2 0 107.19 6.90 -3 -2 0 94.69 6.60 3 2 0 96.49 6.80 3 2 0 106.89 6.90 3 2 0 92.99 7.30 3 2 0 110.09 6.50 -4 -2 0 12.30 2.40 4 2 0 15.50 2.60 4 2 0 9.60 1.70 -5 -2 0 400.66 23.60 -5 -2 0 442.06 24.40 -5 -2 0 417.76 25.00 -5 -2 0 375.06 23.80 5 2 0 422.86 24.30 5 2 0 434.66 24.40 5 2 0 421.86 23.70 5 2 0 411.26 25.30 -6 -2 0 130.29 8.70 -6 -2 0 117.89 9.60 -6 -2 0 146.99 9.40 6 2 0 121.59 10.50 6 2 0 129.49 10.30 6 2 0 133.79 8.60 -7 -2 0 65.59 5.30 -7 -2 0 70.49 6.60 -7 -2 0 68.49 6.00 -7 -2 0 62.59 5.00 7 2 0 61.89 5.20 7 2 0 66.19 5.90 7 2 0 67.19 6.00 7 2 0 65.49 7.00 -8 -2 0 4.80 1.40 -8 -2 0 6.10 2.40 -8 -2 0 6.00 1.90 8 2 0 8.10 2.60 8 2 0 11.40 2.50 8 2 0 3.90 3.10 8 2 0 7.40 2.60 -9 -2 0 31.30 4.70 -9 -2 0 29.90 3.50 -9 -2 0 39.80 5.70 9 2 0 38.40 5.20 9 2 0 13.90 4.40 9 2 0 25.40 3.60 9 2 0 23.90 4.00 9 -3 0 0.60 2.40 9 -3 0 1.00 1.60 9 -3 0 0.70 1.30 9 -3 0 1.10 1.30 -9 3 0 2.70 1.60 8 -3 0 3.60 2.20 8 -3 0 2.40 1.20 8 -3 0 1.40 2.10 8 -3 0 2.60 1.50 -8 3 0 1.00 0.80 -8 3 0 3.00 1.40 7 -3 0 10.10 2.60 7 -3 0 19.40 2.40 7 -3 0 14.70 2.20 7 -3 0 20.20 2.10 -7 3 0 20.00 1.80 -7 3 0 21.10 2.50 6 -3 0 5.50 1.20 6 -3 0 6.10 1.10 6 -3 0 6.50 1.40 6 -3 0 3.80 1.80 -6 3 0 5.60 1.30 -6 3 0 5.50 0.90 5 -3 0 548.55 30.70 5 -3 0 578.64 31.40 -5 3 0 552.54 30.50 4 -3 0 156.28 9.20 4 -3 0 157.18 8.90 4 -3 0 163.38 8.90 4 -3 0 160.38 8.90 -4 3 0 153.98 8.80 -4 3 0 162.68 8.90 1 -3 0 286.47 16.20 1 -3 0 276.87 16.20 1 -3 0 299.67 16.10 1 -3 0 284.87 16.40 -1 3 0 327.57 16.20 -1 3 0 273.87 16.30 0 -3 0 6.20 1.50 0 -3 0 2.80 1.20 0 -3 0 3.40 1.00 0 -3 0 2.50 1.50 0 3 0 3.30 1.20 0 3 0 3.90 1.50 0 3 0 2.40 0.80 0 3 0 2.80 1.00 -1 -3 0 1218.28 61.89 -1 -3 0 1181.18 61.79 -1 -3 0 1127.69 61.39 -1 -3 0 1086.19 62.29 1 3 0 1129.89 61.79 1 3 0 1082.29 62.29 1 3 0 1114.09 61.69 1 3 0 1062.79 61.39 -2 -3 0 751.92 40.70 -2 -3 0 781.12 41.20 -2 -3 0 699.73 41.70 -2 -3 0 629.64 41.00 2 3 0 790.92 42.00 2 3 0 767.42 41.20 2 3 0 749.23 41.10 2 3 0 735.23 40.70 -3 -3 0 1.20 1.80 -3 -3 0 2.40 1.50 3 3 0 1.20 1.30 3 3 0 0.90 1.00 -4 -3 0 25.90 2.80 -4 -3 0 27.60 4.00 -4 -3 0 26.80 2.60 -4 -3 0 43.80 4.50 4 3 0 33.40 4.70 4 3 0 27.80 3.30 4 3 0 28.80 2.90 4 3 0 30.30 3.70 -5 -3 0 10.50 2.10 -5 -3 0 8.20 2.70 -5 -3 0 10.70 2.50 -5 -3 0 12.90 2.10 5 3 0 12.80 3.30 5 3 0 10.90 2.70 5 3 0 10.80 2.50 5 3 0 9.00 1.90 -6 -3 0 81.69 7.20 -6 -3 0 71.39 5.50 -6 -3 0 74.89 6.00 -6 -3 0 78.19 6.50 6 3 0 75.59 6.40 6 3 0 72.29 5.70 6 3 0 83.49 7.80 6 3 0 81.09 6.50 -7 -3 0 34.20 3.60 -7 -3 0 32.20 3.30 7 3 0 37.10 4.90 -8 -3 0 38.90 5.10 -8 -3 0 43.90 6.10 -8 -3 0 19.30 2.90 -8 -3 0 27.60 3.40 8 3 0 27.30 3.60 8 3 0 18.30 4.60 8 3 0 19.50 3.70 8 3 0 31.50 4.80 -9 -3 0 10.50 3.20 -9 -3 0 10.70 3.60 -9 -3 0 3.40 1.70 9 3 0 9.30 2.30 9 3 0 13.40 3.60 -9 4 0 17.60 2.30 8 -4 0 1.40 1.00 8 -4 0 0.50 1.20 8 -4 0 1.10 0.90 -8 4 0 1.00 0.70 -8 4 0 0.70 1.00 7 -4 0 5.30 1.10 7 -4 0 2.70 1.70 7 -4 0 6.80 1.10 7 -4 0 6.90 1.50 -7 4 0 6.30 1.20 -7 4 0 5.20 0.90 6 -4 0 17.70 1.90 6 -4 0 14.60 2.30 6 -4 0 21.00 1.60 -6 4 0 20.60 1.50 5 -4 0 21.90 1.40 5 -4 0 20.10 1.30 5 -4 0 17.80 1.90 5 -4 0 20.80 1.60 2 -4 0 44.80 2.70 2 -4 0 40.60 3.00 2 -4 0 40.30 2.70 2 -4 0 46.90 2.80 -2 4 0 42.30 2.80 -2 4 0 43.40 2.70 1 -4 0 299.67 17.10 1 -4 0 322.67 16.90 -1 4 0 298.67 17.10 -1 4 0 293.17 17.30 0 -4 0 3681.33 191.58 0 -4 0 3447.46 191.98 0 -4 0 3576.54 191.08 0 -4 0 3704.83 191.48 0 4 0 3380.86 191.38 0 4 0 3461.05 191.18 0 4 0 3468.45 191.48 -1 -4 0 314.77 18.00 -1 -4 0 267.07 17.80 -1 -4 0 317.67 18.70 -1 -4 0 329.77 17.60 1 4 0 295.67 17.90 1 4 0 322.47 18.70 1 4 0 325.07 17.60 1 4 0 296.77 18.00 -2 -4 0 1419.96 69.89 -2 -4 0 1304.97 70.59 2 4 0 1218.68 69.69 2 4 0 1123.29 69.09 -3 -4 0 791.52 46.90 -3 -4 0 795.32 47.80 -3 -4 0 847.82 46.40 -3 -4 0 846.02 46.90 3 4 0 859.61 46.50 3 4 0 793.92 47.80 3 4 0 880.11 47.10 3 4 0 878.91 47.10 -4 -4 0 88.39 6.70 -4 -4 0 89.39 7.60 -4 -4 0 82.79 5.90 -4 -4 0 82.69 6.30 4 4 0 82.99 7.40 4 4 0 83.49 6.00 4 4 0 86.79 6.70 4 4 0 86.99 6.60 -5 -4 0 180.88 11.30 -5 -4 0 173.58 12.40 -5 -4 0 167.38 12.80 -5 -4 0 175.18 12.00 5 4 0 193.88 13.50 5 4 0 193.68 12.30 5 4 0 194.28 11.50 5 4 0 182.08 12.30 -6 -4 0 77.39 5.90 -6 -4 0 77.29 6.30 6 4 0 88.59 8.20 6 4 0 80.59 6.80 -7 -4 0 0.00 1.00 -7 -4 0 2.30 1.90 -7 -4 0 -0.40 1.00 -7 -4 0 2.10 2.60 7 4 0 1.10 2.00 7 4 0 1.10 1.30 7 4 0 2.00 2.90 7 4 0 1.00 1.60 -8 -4 0 21.80 4.80 -8 -4 0 26.50 4.40 8 4 0 23.40 3.60 8 4 0 17.20 3.60 8 4 0 22.80 4.20 -9 -4 0 3.10 2.90 -9 -4 0 4.20 2.80 9 4 0 1.50 2.20 9 4 0 2.10 1.90 -9 5 0 0.50 0.70 -9 5 0 0.10 0.70 8 -5 0 11.90 2.00 8 -5 0 4.40 2.00 -8 5 0 12.00 1.10 7 -5 0 49.20 4.10 7 -5 0 39.40 2.60 7 -5 0 49.80 3.40 6 -5 0 4.40 1.20 6 -5 0 5.10 0.80 3 -5 0 25.40 1.60 3 -5 0 25.20 2.00 3 -5 0 24.90 1.60 -3 5 0 26.10 1.70 -3 5 0 24.40 1.60 2 -5 0 433.36 23.70 2 -5 0 437.36 24.00 -2 5 0 422.36 23.90 1 -5 0 61.69 4.50 1 -5 0 61.99 5.00 1 -5 0 69.69 4.30 1 -5 0 62.29 4.50 -1 5 0 67.99 4.30 -1 5 0 62.69 4.80 -1 5 0 64.99 4.40 -1 5 0 67.39 4.50 0 -5 0 5.60 1.90 0 -5 0 5.70 1.70 0 -5 0 4.70 1.10 0 -5 0 5.40 1.40 0 5 0 4.90 1.70 0 5 0 3.00 1.10 0 5 0 5.10 1.40 0 5 0 5.90 1.60 -1 -5 0 18.30 3.40 -1 -5 0 18.80 2.80 1 5 0 14.20 2.80 1 5 0 14.40 2.80 1 5 0 16.00 2.20 1 5 0 17.10 2.60 -2 -5 0 133.29 8.20 -2 -5 0 118.99 8.60 -2 -5 0 142.79 9.80 -2 -5 0 146.09 9.00 2 5 0 129.99 8.80 2 5 0 125.89 8.30 2 5 0 118.89 8.60 2 5 0 132.79 9.60 -3 -5 0 57.69 5.80 -3 -5 0 57.19 5.00 -3 -5 0 57.19 4.20 -3 -5 0 50.99 4.60 3 5 0 59.29 4.90 3 5 0 51.99 4.80 3 5 0 51.79 5.50 3 5 0 45.70 4.10 -4 -5 0 29.00 4.10 -4 -5 0 21.00 3.20 -4 -5 0 27.20 4.90 -4 -5 0 27.00 3.20 4 5 0 26.50 3.80 4 5 0 31.10 5.20 4 5 0 26.10 3.50 4 5 0 30.40 4.20 -5 -5 0 30.00 3.10 5 5 0 35.90 4.80 5 5 0 23.40 4.70 -6 -5 0 29.80 5.00 -6 -5 0 36.40 4.10 6 5 0 42.50 6.50 6 5 0 36.00 4.70 6 5 0 35.70 4.50 6 5 0 42.00 4.00 -7 -5 0 10.00 3.80 -7 -5 0 6.50 2.90 7 5 0 9.30 3.00 7 5 0 10.70 3.10 7 5 0 6.60 3.40 7 5 0 8.10 2.20 -8 -5 0 0.20 1.90 -8 -5 0 -0.20 2.10 8 5 0 0.20 1.90 8 5 0 -0.60 1.30 -9 -5 0 2.20 3.00 -9 -5 0 6.80 2.90 9 5 0 2.10 2.40 9 5 0 2.50 1.70 7 -6 0 3.70 1.10 6 -6 0 0.50 0.50 4 -6 0 9.80 1.00 4 -6 0 10.00 1.20 3 -6 0 116.49 6.70 3 -6 0 118.79 7.00 -3 6 0 114.59 6.90 2 -6 0 -0.40 0.70 2 -6 0 0.00 0.80 2 -6 0 0.00 0.60 2 -6 0 0.30 1.20 -2 6 0 0.00 0.60 -2 6 0 -0.40 0.70 -2 6 0 0.00 0.80 1 -6 0 25.60 3.20 1 -6 0 30.10 2.40 1 -6 0 27.90 2.80 -1 6 0 28.90 2.70 -1 6 0 27.40 3.10 -1 6 0 28.80 2.40 -1 6 0 28.60 2.70 0 -6 0 720.03 43.50 0 -6 0 734.23 42.70 0 -6 0 770.92 42.30 0 6 0 776.02 42.80 0 6 0 780.32 42.80 0 6 0 815.92 43.70 -1 -6 0 38.00 4.80 -1 -6 0 43.10 4.10 -1 -6 0 43.20 3.60 -1 -6 0 46.40 4.10 1 6 0 45.00 4.10 1 6 0 52.19 4.50 1 6 0 44.80 5.30 -2 -6 0 540.25 30.50 -2 -6 0 504.55 29.30 -2 -6 0 500.85 28.60 -2 -6 0 498.15 29.30 2 6 0 513.85 30.40 2 6 0 489.65 29.30 2 6 0 493.25 28.70 2 6 0 512.75 29.30 -3 -6 0 83.59 6.50 -3 -6 0 84.79 7.50 -3 -6 0 75.89 5.70 -3 -6 0 83.69 6.40 3 6 0 80.39 6.50 3 6 0 77.89 7.20 3 6 0 72.19 5.70 3 6 0 78.69 6.30 -4 -6 0 5.50 1.90 -4 -6 0 4.30 2.60 -4 -6 0 2.90 1.80 -4 -6 0 3.70 1.40 4 6 0 2.30 2.20 4 6 0 2.70 1.40 4 6 0 7.40 2.50 4 6 0 4.10 1.80 -5 -6 0 8.20 1.90 -5 -6 0 12.40 3.20 -5 -6 0 7.80 3.20 -5 -6 0 7.20 2.10 5 6 0 6.70 1.90 5 6 0 5.30 2.30 5 6 0 7.00 2.30 5 6 0 8.00 3.20 -6 -6 0 38.50 5.40 -6 -6 0 18.80 2.90 -6 -6 0 24.20 5.00 6 6 0 32.60 5.10 6 6 0 15.70 4.20 6 6 0 21.40 3.30 6 6 0 22.10 4.20 -7 -6 0 21.60 4.50 -7 -6 0 15.10 4.50 7 6 0 20.60 4.30 7 6 0 18.60 3.40 -8 -6 0 0.70 2.10 -8 -6 0 1.30 2.50 8 6 0 -0.80 1.30 8 6 0 0.40 2.00 7 -7 0 5.70 1.30 5 -7 0 26.80 1.90 5 -7 0 27.60 2.00 4 -7 0 474.85 26.10 4 -7 0 485.05 26.10 3 -7 0 1.30 0.60 3 -7 0 1.00 1.00 3 -7 0 1.50 0.70 3 -7 0 1.70 1.30 -3 7 0 2.10 0.90 -3 7 0 1.10 0.80 2 -7 0 420.96 24.60 2 -7 0 438.06 24.40 2 -7 0 430.26 25.20 2 -7 0 428.46 24.10 -2 7 0 428.96 24.40 -2 7 0 428.86 24.10 -2 7 0 415.76 24.40 -2 7 0 463.55 24.20 1 -7 0 2.50 1.90 1 -7 0 1.50 1.00 1 -7 0 3.30 1.40 -1 7 0 2.50 1.10 -1 7 0 2.80 1.20 -1 7 0 2.70 1.30 -1 7 0 1.90 1.50 0 -7 0 0.10 1.30 0 -7 0 0.60 1.20 0 -7 0 0.10 1.00 0 -7 0 0.70 1.80 0 7 0 0.20 1.10 0 7 0 0.40 0.90 0 7 0 0.40 0.90 -1 -7 0 28.20 3.70 -1 -7 0 24.70 3.10 -1 -7 0 26.90 2.80 -1 -7 0 33.10 5.30 1 7 0 27.50 3.70 1 7 0 18.80 3.60 1 7 0 17.90 2.40 1 7 0 28.50 3.70 -2 -7 0 -0.70 1.40 -2 -7 0 1.10 2.00 -2 -7 0 -0.10 1.50 -2 -7 0 0.30 1.20 2 7 0 0.00 1.30 2 7 0 0.10 1.10 2 7 0 0.20 1.00 -3 -7 0 24.60 3.20 -3 -7 0 25.70 5.00 -3 -7 0 20.50 3.40 -3 -7 0 18.20 3.30 3 7 0 22.90 4.40 3 7 0 18.90 3.40 3 7 0 19.60 3.40 3 7 0 20.00 2.90 -4 -7 0 38.60 4.30 -4 -7 0 52.19 7.30 -4 -7 0 48.10 5.40 -4 -7 0 44.40 4.00 4 7 0 41.20 5.10 4 7 0 52.99 7.10 4 7 0 30.80 4.70 4 7 0 36.30 3.90 -5 -7 0 12.80 2.80 -5 -7 0 21.70 4.90 -5 -7 0 18.90 3.10 -5 -7 0 20.30 3.90 5 7 0 28.30 4.40 5 7 0 22.00 4.60 5 7 0 25.30 3.60 5 7 0 19.50 3.70 -6 -7 0 2.40 2.40 -6 -7 0 1.40 2.60 6 7 0 1.00 1.50 6 7 0 1.00 2.10 -7 -7 0 1.10 3.00 -7 -7 0 -0.60 2.10 7 7 0 -1.30 1.60 7 7 0 -0.10 1.30 -8 -7 0 33.90 5.60 -8 -7 0 21.40 5.40 8 7 0 17.60 3.50 5 -8 0 2.70 0.80 4 -8 0 6.20 1.60 4 -8 0 2.90 1.10 4 -8 0 5.20 0.70 -4 8 0 8.30 1.20 3 -8 0 80.59 6.00 3 -8 0 96.99 5.70 3 -8 0 87.79 5.50 3 -8 0 90.09 6.70 -3 8 0 84.69 5.80 -3 8 0 89.89 5.60 2 -8 0 345.07 19.70 2 -8 0 341.07 20.00 2 -8 0 347.17 21.10 -2 8 0 343.17 20.20 -2 8 0 347.17 19.70 -2 8 0 367.16 19.90 -2 8 0 339.37 20.10 1 -8 0 57.29 4.40 1 -8 0 49.99 4.50 1 -8 0 57.59 5.70 1 -8 0 57.49 4.80 -1 8 0 55.79 4.30 -1 8 0 58.69 4.60 -1 8 0 54.19 5.20 0 -8 0 705.03 37.60 0 -8 0 705.23 39.50 0 -8 0 663.93 38.30 0 -8 0 703.73 38.20 0 8 0 643.74 39.10 0 8 0 698.73 38.20 0 8 0 615.84 37.50 0 8 0 640.34 38.10 -1 -8 0 34.90 4.30 -1 -8 0 23.00 3.00 -1 -8 0 19.30 3.20 -1 -8 0 26.10 4.70 1 8 0 26.10 4.70 1 8 0 22.60 3.40 1 8 0 23.30 3.10 1 8 0 19.50 3.00 -2 -8 0 174.38 11.70 -2 -8 0 183.38 11.00 -2 -8 0 161.38 11.60 -2 -8 0 159.48 12.70 2 8 0 161.08 12.60 2 8 0 171.88 11.80 2 8 0 196.98 11.30 2 8 0 172.88 11.70 -3 -8 0 8.80 2.60 -3 -8 0 11.40 2.50 -3 -8 0 8.20 2.60 -3 -8 0 9.30 3.40 3 8 0 14.10 3.10 3 8 0 11.50 5.00 3 8 0 11.90 2.50 3 8 0 11.60 3.20 -4 -8 0 60.19 6.60 -4 -8 0 45.00 5.00 -4 -8 0 47.60 4.40 -4 -8 0 46.50 7.10 4 8 0 47.30 4.60 4 8 0 46.40 5.90 4 8 0 48.40 5.40 4 8 0 54.49 5.30 -5 -8 0 3.10 3.00 -5 -8 0 1.50 1.90 5 8 0 1.90 1.50 5 8 0 1.10 1.90 -6 -8 0 3.10 2.30 -6 -8 0 8.50 4.00 6 8 0 5.50 2.80 6 8 0 5.00 2.10 -7 -8 0 3.00 3.00 -7 -8 0 1.60 2.50 7 8 0 1.80 1.90 5 -9 0 106.19 7.10 4 -9 0 17.60 2.90 4 -9 0 16.90 1.60 4 -9 0 16.40 1.70 -4 9 0 18.10 1.80 -4 9 0 21.20 2.20 3 -9 0 89.39 5.90 3 -9 0 94.69 7.40 3 -9 0 100.89 6.30 -3 9 0 92.99 6.10 -3 9 0 95.49 6.50 2 -9 0 4.90 1.70 2 -9 0 5.70 2.50 2 -9 0 4.90 1.90 -2 9 0 4.80 1.70 -2 9 0 4.60 1.40 -2 9 0 4.00 1.70 1 -9 0 97.49 6.40 1 -9 0 94.69 6.80 1 -9 0 88.39 7.80 1 -9 0 89.59 7.00 -1 9 0 89.99 6.70 -1 9 0 91.79 6.90 -1 9 0 91.19 6.40 0 -9 0 0.40 1.20 0 -9 0 0.60 1.50 0 -9 0 0.50 2.00 0 -9 0 1.80 1.70 0 9 0 0.80 1.20 0 9 0 1.10 1.30 0 9 0 0.30 1.80 0 9 0 1.00 1.50 -1 -9 0 473.45 26.50 -1 -9 0 455.65 28.60 -1 -9 0 468.85 27.20 -1 -9 0 453.25 27.30 1 9 0 426.76 28.20 1 9 0 450.65 27.20 1 9 0 511.25 26.70 1 9 0 435.26 27.10 -2 -9 0 53.79 5.30 -2 -9 0 56.69 6.70 -2 -9 0 52.49 4.70 2 9 0 45.10 5.70 2 9 0 67.99 6.00 2 9 0 48.40 5.00 -3 -9 0 116.79 9.10 -3 -9 0 123.39 8.40 -3 -9 0 115.29 10.30 -3 -9 0 116.59 9.20 3 9 0 128.09 8.60 3 9 0 100.19 9.80 3 9 0 136.39 9.60 3 9 0 120.09 9.10 -4 -9 0 43.20 6.70 -4 -9 0 35.40 5.10 4 9 0 40.60 5.70 4 9 0 41.10 4.90 -5 -9 0 1.10 2.80 -5 -9 0 -0.50 1.90 5 9 0 -1.00 1.70 5 9 0 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190.88 14.20 -4 -5 3 196.38 13.00 -4 -5 3 199.68 12.00 3 5 -3 607.44 34.50 3 5 -3 583.14 32.90 3 5 -3 518.65 32.60 3 5 -3 524.25 32.00 -3 -5 3 579.84 32.00 -3 -5 3 567.24 34.20 -3 -5 3 576.84 32.50 -3 -5 3 602.34 33.10 2 5 -3 171.78 10.70 2 5 -3 161.28 10.60 2 5 -3 167.08 10.00 2 5 -3 149.19 11.50 -2 -5 3 158.08 10.30 -2 -5 3 151.88 10.60 -2 -5 3 155.58 11.70 -2 -5 3 168.58 9.90 1 5 -3 159.08 11.60 1 5 -3 168.38 10.70 1 5 -3 157.78 10.60 1 5 -3 176.58 10.30 -1 -5 3 163.18 10.50 -1 -5 3 165.98 11.80 -1 -5 3 179.18 10.10 -1 -5 3 173.88 10.90 0 5 -3 3.70 1.60 0 5 -3 3.90 1.30 0 5 -3 2.10 1.00 0 5 -3 2.40 1.40 0 -5 3 3.00 1.40 0 -5 3 2.30 2.10 0 -5 3 2.80 1.70 -1 5 -3 95.39 6.30 -1 5 -3 99.59 6.20 -1 5 -3 90.49 6.40 -1 5 -3 94.19 5.90 1 -5 3 90.49 7.00 1 -5 3 97.99 6.30 1 -5 3 97.39 5.80 1 -5 3 92.09 6.40 -2 5 -3 36.90 2.80 -2 5 -3 35.90 2.70 -2 5 -3 29.00 2.70 -2 5 -3 36.30 2.60 2 -5 3 36.20 2.50 2 -5 3 33.10 3.30 2 -5 3 34.80 2.80 2 -5 3 35.50 3.00 -3 5 -3 137.19 7.60 -3 5 -3 151.78 7.80 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3.10 1.60 4 2 -3 3.50 2.40 4 2 -3 2.80 1.60 -4 -2 3 3.30 1.10 -4 -2 3 3.10 1.60 -4 -2 3 3.20 1.20 3 2 -3 295.07 17.80 3 2 -3 314.07 18.30 -3 -2 3 324.67 19.60 -3 -2 3 323.17 18.60 2 2 -3 -0.50 0.80 2 2 -3 -1.30 0.80 2 2 -3 -0.20 1.40 2 2 -3 -0.60 1.10 -2 -2 3 -0.40 0.70 -2 -2 3 0.10 0.60 -2 -2 3 1.30 1.50 -2 -2 3 0.20 1.80 1 2 -3 22.80 2.20 1 2 -3 17.90 1.90 1 2 -3 20.00 2.20 1 2 -3 25.60 3.20 -1 -2 3 23.00 2.10 -1 -2 3 19.90 2.50 -1 -2 3 21.80 1.90 -1 -2 3 18.80 3.10 0 2 -3 2271.07 124.39 0 2 -3 2393.26 124.59 0 2 -3 2416.76 125.09 0 2 -3 2312.67 124.49 0 -2 3 2306.67 124.59 0 -2 3 2162.48 124.49 0 -2 3 2194.78 125.09 0 -2 3 2320.97 124.39 -1 2 -3 40.60 3.00 -1 2 -3 35.30 2.50 -1 2 -3 33.60 2.60 -1 2 -3 39.00 2.50 1 -2 3 34.80 2.60 1 -2 3 36.30 2.70 1 -2 3 38.90 2.70 1 -2 3 33.60 3.00 -2 2 -3 201.48 11.60 -2 2 -3 210.18 11.40 2 -2 3 211.68 11.50 2 -2 3 186.18 11.30 -3 2 -3 1342.87 71.39 -3 2 -3 1277.17 71.39 -3 2 -3 1285.87 71.39 3 -2 3 1289.07 71.49 3 -2 3 1382.16 71.39 -4 2 -3 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36.10 3.90 -2 -6 5 37.20 3.80 -2 -6 5 40.40 3.40 -2 -6 5 40.40 4.90 -2 -6 5 42.20 6.50 1 6 -5 -1.00 0.90 1 6 -5 1.20 1.10 1 6 -5 0.10 1.30 1 6 -5 0.10 0.90 -1 -6 5 0.20 1.40 -1 -6 5 0.10 1.00 -1 -6 5 1.50 2.20 -1 -6 5 0.40 1.50 0 6 -5 474.65 27.10 0 6 -5 443.56 26.10 0 6 -5 459.15 25.70 0 6 -5 462.25 26.30 0 -6 5 442.26 26.00 0 -6 5 410.76 27.50 0 -6 5 462.55 26.60 0 -6 5 477.45 25.60 -1 6 -5 20.60 2.70 -1 6 -5 14.50 2.20 -1 6 -5 20.40 2.30 1 -6 5 14.90 2.50 1 -6 5 16.20 2.00 1 -6 5 21.00 2.80 1 -6 5 21.70 3.80 -2 6 -5 507.45 29.10 -2 6 -5 483.25 29.30 -2 6 -5 534.65 28.80 2 -6 5 564.94 29.60 2 -6 5 498.05 30.10 -3 6 -5 5.80 1.30 -3 6 -5 8.50 1.70 -3 6 -5 8.20 1.40 -3 6 -5 3.80 1.00 3 -6 5 6.60 1.40 3 -6 5 6.30 1.60 3 -6 5 8.00 2.20 3 -6 5 7.50 1.30 -4 6 -5 1.10 0.80 -4 6 -5 -0.10 0.60 4 -6 5 0.20 0.90 4 -6 5 -0.10 0.90 4 -6 5 -0.30 1.00 4 -6 5 0.40 0.70 -5 6 -5 1.40 0.90 -5 6 -5 1.80 0.70 5 -6 5 2.00 0.80 5 -6 5 1.70 0.80 5 -6 5 1.70 1.30 5 -6 5 1.10 1.00 -6 6 -5 53.09 3.50 6 -6 5 55.19 3.70 6 -6 5 52.99 4.00 6 -6 5 56.79 3.60 -7 6 -5 31.70 2.20 7 -6 5 31.80 3.30 7 -6 5 30.50 2.40 7 -6 5 30.50 2.90 8 5 -5 19.00 3.50 8 5 -5 15.00 4.50 -8 -5 5 17.60 5.20 -8 -5 5 17.40 4.10 7 5 -5 -0.10 1.50 7 5 -5 0.70 1.90 -7 -5 5 0.90 3.10 -7 -5 5 0.50 2.10 6 5 -5 52.79 5.30 6 5 -5 41.80 4.40 -6 -5 5 42.30 4.40 -6 -5 5 44.30 7.20 5 5 -5 112.69 7.90 5 5 -5 106.49 8.50 5 5 -5 104.59 8.40 5 5 -5 104.19 10.00 -5 -5 5 112.59 7.60 -5 -5 5 110.29 10.00 -5 -5 5 112.79 8.00 -5 -5 5 114.19 9.00 4 5 -5 572.14 31.50 4 5 -5 534.15 30.60 4 5 -5 543.15 33.10 4 5 -5 560.94 31.40 -4 -5 5 523.25 31.50 -4 -5 5 536.05 30.80 -4 -5 5 519.85 30.30 -4 -5 5 483.25 32.70 3 5 -5 205.98 13.00 3 5 -5 187.38 12.80 3 5 -5 186.08 12.20 3 5 -5 216.88 14.40 -3 -5 5 210.58 12.60 -3 -5 5 188.58 14.40 -3 -5 5 196.78 12.00 -3 -5 5 202.38 13.20 2 5 -5 398.46 23.30 2 5 -5 394.56 24.40 2 5 -5 405.26 22.70 2 5 -5 378.96 23.20 -2 -5 5 415.96 22.60 -2 -5 5 384.16 23.00 -2 -5 5 391.96 23.60 -2 -5 5 393.26 25.00 1 5 -5 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1.20 1 4 -5 -0.20 1.30 -1 -4 5 0.30 0.70 -1 -4 5 0.50 2.00 -1 -4 5 1.10 1.10 -1 -4 5 0.40 1.50 0 4 -5 868.41 50.09 0 -4 5 918.71 51.09 0 -4 5 890.61 51.49 0 -4 5 975.00 50.79 -1 4 -5 0.10 0.90 -1 4 -5 -0.30 0.60 -1 4 -5 0.20 0.70 -1 4 -5 0.50 0.90 1 -4 5 0.70 1.60 1 -4 5 0.10 0.80 1 -4 5 0.00 1.00 1 -4 5 0.60 0.80 -2 4 -5 27.60 2.50 -2 4 -5 28.70 2.20 -2 4 -5 26.10 2.30 2 -4 5 25.10 3.20 2 -4 5 24.80 2.50 2 -4 5 27.00 2.50 2 -4 5 30.40 2.50 -3 4 -5 34.20 2.60 -3 4 -5 32.00 2.60 -3 4 -5 32.50 3.00 -3 4 -5 34.60 2.50 3 -4 5 36.20 2.80 3 -4 5 35.50 3.20 3 -4 5 31.20 2.60 3 -4 5 33.40 2.90 -4 4 -5 209.78 12.00 -4 4 -5 208.58 11.80 -4 4 -5 198.98 11.80 4 -4 5 215.08 11.90 4 -4 5 204.28 11.90 4 -4 5 210.78 12.10 4 -4 5 200.58 12.40 -5 4 -5 52.19 3.60 -5 4 -5 51.99 3.50 5 -4 5 53.69 3.90 5 -4 5 51.99 4.30 5 -4 5 48.80 3.50 5 -4 5 49.99 3.60 -6 4 -5 28.10 2.30 -6 4 -5 27.50 2.30 6 -4 5 25.50 3.00 6 -4 5 27.50 2.50 6 -4 5 26.80 2.40 6 -4 5 25.70 2.60 7 -4 5 0.20 1.10 7 -4 5 0.50 1.20 7 -4 5 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9.40 2.40 6 4 -10 6.90 2.60 -6 -4 10 9.60 4.30 -6 -4 10 8.60 3.30 5 4 -10 17.20 3.10 5 4 -10 12.90 3.10 -5 -4 10 12.10 3.30 4 4 -10 1.70 1.40 4 4 -10 2.20 1.70 -4 -4 10 2.60 2.30 -4 -4 10 3.30 3.10 3 4 -10 16.50 3.80 3 4 -10 23.90 3.20 3 4 -10 27.10 4.00 3 4 -10 26.40 3.70 -3 -4 10 16.60 2.60 -3 -4 10 13.30 2.70 -3 -4 10 31.60 4.90 -3 -4 10 23.90 5.60 2 4 -10 4.40 1.50 2 4 -10 6.10 2.00 2 4 -10 7.20 2.70 2 4 -10 6.80 1.90 -2 -4 10 5.80 2.40 -2 -4 10 5.20 1.90 -2 -4 10 4.50 1.60 -2 -4 10 6.30 3.20 1 4 -10 26.90 2.80 1 4 -10 31.90 3.20 1 4 -10 25.40 3.20 1 4 -10 29.80 4.50 -1 -4 10 29.10 3.60 -1 -4 10 31.50 5.50 -1 -4 10 30.40 3.70 -1 -4 10 24.80 3.70 0 4 -10 238.68 15.00 0 4 -10 236.68 16.00 0 -4 10 244.08 15.50 0 -4 10 270.17 15.10 -1 4 -10 15.80 2.20 -1 4 -10 24.50 3.10 -1 4 -10 16.10 3.20 -1 4 -10 15.50 2.60 1 -4 10 26.00 4.60 1 -4 10 20.40 3.50 1 -4 10 24.80 3.00 1 -4 10 17.20 2.80 -2 4 -10 67.19 5.00 -2 4 -10 82.89 6.50 -2 4 -10 69.19 5.40 -2 4 -10 67.29 5.30 2 -4 10 65.99 6.30 2 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1.00 1.30 -5 -3 10 1.60 2.20 -5 -3 10 -1.10 2.40 4 3 -10 157.78 10.50 4 3 -10 167.48 11.20 -4 -3 10 173.38 12.00 -4 -3 10 167.18 13.70 3 3 -10 51.39 4.20 3 3 -10 52.89 5.80 3 3 -10 56.59 4.80 3 3 -10 50.99 4.70 -3 -3 10 44.50 4.20 -3 -3 10 43.00 5.30 -3 -3 10 54.99 6.60 -3 -3 10 44.60 4.70 2 3 -10 132.29 9.60 2 3 -10 115.99 7.90 2 3 -10 110.39 8.30 2 3 -10 121.79 8.40 -2 -3 10 118.09 10.10 -2 -3 10 120.49 8.20 -2 -3 10 123.39 8.80 -2 -3 10 125.99 8.80 1 3 -10 77.39 7.30 1 3 -10 96.29 6.60 -1 -3 10 86.29 6.40 -1 -3 10 86.59 9.20 -1 -3 10 94.79 7.10 0 3 -10 0.20 1.10 0 -3 10 -0.80 1.40 0 -3 10 0.50 1.10 -1 3 -10 1.10 1.00 -1 3 -10 0.80 1.00 -1 3 -10 -0.70 0.90 -1 3 -10 0.80 1.40 1 -3 10 1.00 1.10 1 -3 10 0.80 1.50 1 -3 10 0.80 1.70 1 -3 10 0.80 1.20 -2 3 -10 -0.40 1.00 -2 3 -10 -0.30 1.20 -2 3 -10 0.10 1.10 -2 3 -10 0.60 1.00 2 -3 10 0.20 1.40 2 -3 10 1.50 1.20 2 -3 10 0.50 1.50 2 -3 10 0.40 1.10 -3 3 -10 3.40 1.90 -3 3 -10 3.70 1.40 -3 3 -10 3.70 1.40 -3 3 -10 3.20 1.30 3 -3 10 5.00 2.30 3 -3 10 3.70 1.50 3 -3 10 3.30 1.50 3 -3 10 0.60 1.50 -4 3 -10 31.20 3.00 -4 3 -10 28.00 4.00 -4 3 -10 25.00 3.30 -4 3 -10 30.60 3.10 4 -3 10 33.50 3.20 4 -3 10 27.90 3.40 4 -3 10 24.60 3.10 4 -3 10 34.20 4.70 -5 3 -10 2.70 1.20 -5 3 -10 3.70 1.50 -5 3 -10 4.60 2.00 -5 3 -10 3.70 1.70 5 -3 10 5.20 1.60 5 -3 10 5.70 2.40 5 -3 10 2.80 1.60 5 -3 10 5.40 1.70 -6 3 -10 2.10 1.40 -6 3 -10 1.10 1.50 -6 3 -10 2.70 1.40 -6 3 -10 3.20 1.80 6 -3 10 1.60 1.30 6 -3 10 2.40 2.10 6 -3 10 1.50 1.40 6 -3 10 1.00 1.10 -7 3 -10 0.40 1.50 -7 3 -10 2.20 1.40 -7 3 -10 2.10 1.40 -7 3 -10 0.60 1.40 7 -3 10 0.20 1.50 7 -3 10 0.30 1.10 7 -3 10 1.90 1.40 7 -3 10 1.70 2.10 -8 3 -10 3.50 2.80 -8 3 -10 6.20 1.90 -8 3 -10 4.20 1.70 -8 3 -10 4.20 1.70 8 -3 10 0.20 1.30 8 -3 10 3.80 1.60 8 -3 10 4.30 1.80 7 2 -10 28.10 4.50 7 2 -10 25.70 3.70 -7 -2 10 36.00 5.80 -7 -2 10 25.90 6.00 6 2 -10 -0.20 1.30 6 2 -10 0.30 1.30 -6 -2 10 -1.00 1.90 -6 -2 10 0.20 3.10 5 2 -10 22.30 3.10 5 2 -10 27.90 4.20 -5 -2 10 30.00 6.30 -5 -2 10 17.60 3.60 4 2 -10 2.30 2.40 4 2 -10 0.40 1.50 4 2 -10 1.50 1.40 4 2 -10 2.40 1.40 -4 -2 10 -0.20 1.20 -4 -2 10 1.50 2.70 -4 -2 10 2.10 2.00 -4 -2 10 1.50 1.30 3 2 -10 22.60 3.40 3 2 -10 26.00 3.20 3 2 -10 25.30 4.40 3 2 -10 23.80 3.50 -3 -2 10 26.40 3.30 -3 -2 10 23.60 3.60 -3 -2 10 28.10 5.10 -3 -2 10 28.40 4.00 2 2 -10 198.38 11.80 2 2 -10 194.98 13.00 2 2 -10 173.98 11.20 2 2 -10 185.68 11.80 -2 -2 10 188.58 11.70 -2 -2 10 181.88 13.50 -2 -2 10 183.28 12.10 -2 -2 10 168.48 11.90 1 2 -10 20.20 3.60 1 2 -10 26.20 3.30 -1 -2 10 20.50 2.70 -1 -2 10 28.70 3.90 0 2 -10 375.06 21.90 0 2 -10 380.86 21.90 0 2 -10 376.86 23.10 0 2 -10 345.07 21.40 0 -2 10 432.16 23.50 0 -2 10 347.57 21.90 0 -2 10 359.56 21.60 0 -2 10 392.76 22.30 -1 2 -10 4.60 1.40 -1 2 -10 4.40 1.50 -1 2 -10 5.20 2.10 1 -2 10 2.90 1.50 1 -2 10 5.60 1.70 1 -2 10 3.90 1.40 1 -2 10 5.80 2.30 -2 2 -10 52.59 4.10 -2 2 -10 47.50 4.10 -2 2 -10 52.39 4.50 -2 2 -10 51.29 5.00 2 -2 10 53.69 4.30 2 -2 10 50.29 5.00 2 -2 10 49.70 4.60 2 -2 10 45.30 4.10 -3 2 -10 15.80 3.20 -3 2 -10 20.20 3.10 -3 2 -10 13.90 2.40 -3 2 -10 16.00 2.40 3 -2 10 16.80 3.30 3 -2 10 14.90 2.30 3 -2 10 21.30 3.30 3 -2 10 14.00 2.30 -4 2 -10 146.99 10.00 -4 2 -10 169.68 10.30 -4 2 -10 156.28 9.70 -4 2 -10 144.89 10.60 4 -2 10 155.78 10.40 4 -2 10 147.59 9.90 4 -2 10 159.48 9.90 -5 2 -10 4.70 1.60 -5 2 -10 5.60 1.90 -5 2 -10 3.70 1.40 -5 2 -10 4.90 2.10 5 -2 10 10.00 3.00 5 -2 10 5.40 1.70 5 -2 10 5.90 1.70 5 -2 10 3.00 1.60 -6 2 -10 74.69 5.50 -6 2 -10 73.09 5.60 -6 2 -10 70.29 6.10 -6 2 -10 68.99 5.60 6 -2 10 72.69 5.60 6 -2 10 76.39 6.70 6 -2 10 78.59 6.20 6 -2 10 66.59 5.50 -7 2 -10 -0.80 1.20 -7 2 -10 -0.40 1.20 -7 2 -10 1.00 1.40 7 -2 10 -0.60 1.20 7 -2 10 -0.60 1.20 7 -2 10 0.40 1.70 7 -2 10 0.70 1.20 -8 2 -10 -0.30 1.30 -8 2 -10 1.50 1.50 -8 2 -10 0.90 1.70 8 -2 10 0.80 1.40 8 -2 10 0.10 1.80 7 1 -10 10.40 2.90 7 1 -10 8.00 2.20 -7 -1 10 10.90 3.70 -7 -1 10 9.90 4.10 6 1 -10 15.60 2.70 6 1 -10 13.00 2.90 -6 -1 10 15.10 5.00 -6 -1 10 11.80 3.50 5 1 -10 6.30 2.10 5 1 -10 3.80 1.80 5 1 -10 3.90 1.60 -5 -1 10 4.80 2.30 -5 -1 10 2.30 1.30 -5 -1 10 1.90 1.60 -5 -1 10 6.00 3.50 4 1 -10 20.50 3.20 4 1 -10 29.20 3.40 4 1 -10 20.20 3.10 4 1 -10 25.00 4.70 -4 -1 10 29.40 5.50 -4 -1 10 21.10 3.50 -4 -1 10 13.80 2.60 -4 -1 10 14.50 2.40 3 1 -10 25.00 3.10 3 1 -10 18.90 2.70 3 1 -10 24.30 4.30 3 1 -10 24.10 3.20 -3 -1 10 30.30 4.00 -3 -1 10 26.50 3.30 -3 -1 10 34.70 5.50 2 1 -10 1.30 1.80 2 1 -10 2.70 1.40 -2 -1 10 0.40 1.00 -2 -1 10 1.00 1.40 1 1 -10 5.80 2.20 1 1 -10 10.10 1.90 1 1 -10 11.80 2.20 1 1 -10 10.20 2.10 -1 -1 10 7.70 1.90 -1 -1 10 10.70 3.10 -1 -1 10 14.10 2.60 -1 -1 10 14.50 2.30 0 1 -10 1.00 1.40 0 1 -10 1.50 1.50 0 1 -10 -0.50 0.80 0 1 -10 0.90 1.10 0 -1 10 0.40 1.50 0 -1 10 0.60 1.20 0 -1 10 0.40 1.10 0 -1 10 0.00 0.90 -1 1 -10 230.88 14.00 -1 1 -10 233.38 14.30 -1 1 -10 230.58 14.90 -1 1 -10 206.58 13.70 1 -1 10 258.27 14.00 1 -1 10 218.18 14.80 1 -1 10 229.98 13.80 1 -1 10 225.08 14.30 -2 1 -10 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5 -11 -0.30 0.90 0 5 -11 0.30 1.50 0 5 -11 -0.20 0.90 0 -5 11 1.00 1.60 0 -5 11 -0.60 1.20 0 -5 11 -0.40 1.40 0 -5 11 -0.60 2.20 -1 5 -11 2.00 1.90 -1 5 -11 1.80 1.10 -1 5 -11 0.80 1.20 -1 5 -11 2.30 1.30 1 -5 11 2.30 1.40 1 -5 11 3.10 2.40 1 -5 11 0.40 1.60 -2 5 -11 46.30 5.10 -2 5 -11 49.20 3.90 -2 5 -11 43.60 4.10 2 -5 11 42.50 4.50 2 -5 11 46.90 4.00 2 -5 11 36.30 5.10 2 -5 11 45.40 5.30 -3 5 -11 0.90 1.90 -3 5 -11 0.90 1.30 3 -5 11 1.40 1.20 3 -5 11 1.40 1.60 -4 5 -11 40.10 4.80 -4 5 -11 38.00 3.70 -4 5 -11 40.90 3.90 -4 5 -11 36.20 3.40 4 -5 11 37.10 3.80 4 -5 11 34.50 3.70 4 -5 11 34.50 4.10 -5 5 -11 14.30 2.40 -5 5 -11 11.40 2.10 -5 5 -11 6.40 2.00 5 -5 11 9.90 2.10 5 -5 11 6.30 2.10 5 -5 11 6.60 2.50 5 -5 11 7.90 1.90 -6 5 -11 3.90 2.00 -6 5 -11 2.70 1.80 -6 5 -11 5.20 1.60 -6 5 -11 4.70 1.60 6 -5 11 6.20 1.90 6 -5 11 3.00 1.50 6 -5 11 1.90 1.70 6 -5 11 5.20 2.60 -7 5 -11 1.70 1.20 -7 5 -11 1.50 1.50 -7 5 -11 0.20 1.40 7 -5 11 0.60 1.50 7 -5 11 1.50 1.30 7 -5 11 1.40 1.30 6 4 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4.70 -4 -1 -17 52.89 4.80 -4 -1 -17 40.80 5.00 4 1 17 45.20 5.20 4 1 17 29.20 5.40 1 -2 -17 0.50 1.50 1 -2 -17 -1.00 1.90 -1 2 17 0.30 1.60 0 -2 -17 5.70 2.20 0 -2 -17 4.00 2.20 0 2 17 7.80 3.30 0 2 17 3.30 2.00 -1 -2 -17 3.40 2.00 -1 -2 -17 2.40 1.70 1 2 17 1.80 2.30 1 2 17 5.80 2.30 -2 -2 -17 32.00 4.20 -2 -2 -17 19.70 3.80 2 2 17 23.50 5.00 2 2 17 29.00 4.20 -3 -2 -17 33.40 4.80 -3 -2 -17 37.00 4.50 3 2 17 44.30 5.20 3 2 17 31.50 6.00 -4 -2 -17 8.60 2.50 -4 -2 -17 10.70 3.00 4 2 17 7.00 3.30 4 2 17 11.30 2.90 1 -3 -17 21.70 3.90 1 -3 -17 19.60 3.30 -1 3 17 21.70 4.80 0 -3 -17 1.30 1.80 0 -3 -17 0.90 1.50 0 3 17 -0.10 2.00 0 3 17 0.80 1.70 -1 -3 -17 35.00 4.40 -1 -3 -17 33.00 4.20 1 3 17 35.10 4.60 1 3 17 24.50 5.10 -2 -3 -17 7.80 2.30 -2 -3 -17 11.30 3.10 2 3 17 14.30 3.00 2 3 17 10.10 3.70 -3 -3 -17 6.80 2.30 -3 -3 -17 5.70 2.60 3 3 17 8.50 2.60 3 3 17 4.70 3.00 -4 -3 -17 0.30 1.80 4 3 17 0.40 1.70 1 -4 -17 14.60 3.20 1 -4 -17 12.10 3.40 -1 4 17 11.90 2.90 -1 4 17 19.20 4.60 0 -4 -17 12.00 3.20 0 -4 -17 22.00 3.40 0 4 17 17.60 4.50 0 4 17 18.20 3.60 -1 -4 -17 9.20 2.90 -1 -4 -17 12.60 2.80 1 4 17 9.80 3.80 1 4 17 9.10 2.70 -2 -4 -17 2.10 2.20 -2 -4 -17 2.00 1.80 2 4 17 2.00 2.40 2 4 17 4.50 2.20 -3 -4 -17 43.00 5.10 -3 -4 -17 29.80 4.90 3 4 17 39.30 6.20 3 4 17 50.49 5.70 0 -5 -17 -0.40 1.80 0 -5 -17 -1.20 1.30 0 5 17 0.50 2.20 0 5 17 0.60 1.70 -1 -5 -17 1.90 2.20 -1 -5 -17 2.40 1.80 1 5 17 2.60 2.10 -2 -5 -17 8.20 3.00 -2 -5 -17 8.70 2.60 2 5 17 12.70 4.10 2 5 17 10.30 3.00 -3 -5 -17 0.70 1.70 3 5 17 -0.70 1.60 1 1 18 -0.30 1.50 1 2 18 0.80 1.80 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 51563 _olex2_submission_special_instructions 'No special instructions were received'