data_be388 _audit_creation_date 2016-06-13 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C16 H36 B10 O4 P2 Ru' _chemical_formula_sum 'C16 H36 B10 O4 P2 Ru' _chemical_formula_weight 563.56 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 '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 'orthorhombic' _space_group_IT_number 62 _space_group_name_H-M_alt 'P n m a' _space_group_name_Hall '-P 2ac 2n' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 14.5078(6) _cell_length_b 17.5364(8) _cell_length_c 10.1577(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2584.27(19) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9837 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.02 _cell_measurement_theta_min 2.32 _shelx_estimated_absorpt_T_max 0.963 _shelx_estimated_absorpt_T_min 0.733 _exptl_absorpt_coefficient_mu 0.753 _exptl_absorpt_correction_T_max 0.2650 _exptl_absorpt_correction_T_min 0.2201 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1663 before and 0.0605 after correction. The Ratio of minimum to maximum transmission is 0.8306. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plank _exptl_crystal_F_000 1152 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0619 _diffrn_reflns_av_unetI/netI 0.0442 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 31707 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 30.075 _diffrn_reflns_theta_max 30.075 _diffrn_reflns_theta_min 2.317 _diffrn_ambient_temperature 100(2) _diffrn_detector 'Bruker PHOTON-100 area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3060 _reflns_number_total 3872 _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 'Bruker APEXII v2014.9-0 (Bruker, 2014)' _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 'XT (Sheldrick, 2015)' _refine_diff_density_max 0.497 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.091 _refine_ls_extinction_coef 0.00070(15) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 186 _refine_ls_number_reflns 3872 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0487 _refine_ls_R_factor_gt 0.0300 _refine_ls_restrained_S_all 1.037 _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^)+(0.0195P)^2^+1.9696P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.0626 _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 Ternary CH refined with riding coordinates: C11(H11), C14(H14) 2.b Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B, H16C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _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 Ru1 Ru 0.37701(2) 0.2500 0.36150(2) 0.00758(6) Uani 1 2 d S T P . . P1 P 0.37305(3) 0.12058(3) 0.39730(4) 0.00901(10) Uani 1 1 d . . . . . O1 O 0.40291(9) 0.10685(7) 0.55340(12) 0.0109(3) Uani 1 1 d . . . . . O2 O 0.20457(14) 0.2500 0.1856(2) 0.0221(5) Uani 1 2 d S T P . . O3 O 0.52602(13) 0.2500 0.14896(17) 0.0176(4) Uani 1 2 d S T P . . C1 C 0.41670(13) 0.17442(10) 0.62522(17) 0.0108(3) Uani 1 1 d . . . . . C2 C 0.26767(19) 0.2500 0.2518(2) 0.0132(6) Uani 1 2 d S T P . . C3 C 0.46813(18) 0.2500 0.2251(2) 0.0118(5) Uani 1 2 d S T P . . C11 C 0.26018(12) 0.07292(11) 0.38383(17) 0.0130(4) Uani 1 1 d . . . . . H11 H 0.2392 0.0797 0.2908 0.016 Uiso 1 1 calc R . . . . C12 C 0.18765(13) 0.11143(11) 0.47109(19) 0.0159(4) Uani 1 1 d . . . . . H12A H 0.2036 0.1037 0.5639 0.024 Uiso 1 1 calc GR . . . . H12B H 0.1270 0.0891 0.4533 0.024 Uiso 1 1 calc GR . . . . H12C H 0.1860 0.1662 0.4519 0.024 Uiso 1 1 calc GR . . . . C13 C 0.26224(14) -0.01303(11) 0.4099(2) 0.0199(4) Uani 1 1 d . . . . . H13A H 0.3032 -0.0378 0.3462 0.030 Uiso 1 1 calc GR . . . . H13B H 0.1999 -0.0339 0.4009 0.030 Uiso 1 1 calc GR . . . . H13C H 0.2849 -0.0225 0.4993 0.030 Uiso 1 1 calc GR . . . . C14 C 0.45304(12) 0.05505(11) 0.31545(17) 0.0118(4) Uani 1 1 d . . . . . H14 H 0.4437 0.0033 0.3545 0.014 Uiso 1 1 calc R . . . . C15 C 0.55346(12) 0.07778(11) 0.33869(17) 0.0144(4) Uani 1 1 d . . . . . H15A H 0.5658 0.1267 0.2955 0.022 Uiso 1 1 calc GR . . . . H15B H 0.5942 0.0386 0.3020 0.022 Uiso 1 1 calc GR . . . . H15C H 0.5647 0.0826 0.4334 0.022 Uiso 1 1 calc GR . . . . C16 C 0.43013(14) 0.04989(12) 0.16838(18) 0.0176(4) Uani 1 1 d . . . . . H16A H 0.3673 0.0304 0.1574 0.026 Uiso 1 1 calc GR . . . . H16B H 0.4737 0.0153 0.1251 0.026 Uiso 1 1 calc GR . . . . H16C H 0.4348 0.1007 0.1286 0.026 Uiso 1 1 calc GR . . . . B1 B 0.4632(2) 0.2500 0.5365(3) 0.0109(6) Uani 1 2 d S T P . . B2 B 0.3480(2) 0.2500 0.5762(3) 0.0104(6) Uani 1 2 d S T P . . B3 B 0.52726(15) 0.19944(12) 0.66019(19) 0.0124(4) Uani 1 1 d . . . . . H3 H 0.5827(16) 0.1624(13) 0.6327(19) 0.020(6) Uiso 1 1 d . . . . . B4 B 0.33158(16) 0.19999(13) 0.7305(2) 0.0130(4) Uani 1 1 d . . . . . H4 H 0.2770(13) 0.1634(11) 0.7438(18) 0.008(5) Uiso 1 1 d . . . . . B5 B 0.44498(15) 0.16833(13) 0.7830(2) 0.0142(4) Uani 1 1 d . . . . . H5 H 0.4511(14) 0.1129(12) 0.8277(19) 0.015(5) Uiso 1 1 d . . . . . B6 B 0.5143(2) 0.2500 0.8115(3) 0.0154(6) Uani 1 2 d S T P . . H6 H 0.565(2) 0.2500 0.883(3) 0.014(8) Uiso 1 2 d S T P . . B7 B 0.3932(2) 0.2500 0.8552(3) 0.0150(6) Uani 1 2 d S T P . . H7 H 0.3711(19) 0.2500 0.956(3) 0.012(7) Uiso 1 2 d S T P . . 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 Ru1 0.00745(10) 0.00794(10) 0.00735(9) 0.000 -0.00069(8) 0.000 P1 0.0085(2) 0.0084(2) 0.0102(2) -0.00075(15) -0.00050(17) -0.00023(19) O1 0.0135(6) 0.0080(6) 0.0113(6) -0.0002(5) -0.0020(5) -0.0009(5) O2 0.0154(10) 0.0291(12) 0.0219(10) 0.000 -0.0075(8) 0.000 O3 0.0168(10) 0.0228(11) 0.0131(9) 0.000 0.0029(8) 0.000 C1 0.0125(9) 0.0098(9) 0.0101(8) 0.0009(7) 0.0001(7) 0.0001(7) C2 0.0152(14) 0.0139(14) 0.0104(12) 0.000 0.0007(9) 0.000 C3 0.0151(14) 0.0100(13) 0.0102(11) 0.000 -0.0043(10) 0.000 C11 0.0103(9) 0.0132(9) 0.0155(9) -0.0007(7) -0.0018(7) -0.0019(7) C12 0.0115(9) 0.0161(10) 0.0202(9) -0.0004(7) 0.0025(7) -0.0020(8) C13 0.0146(10) 0.0125(10) 0.0324(11) -0.0018(8) 0.0006(8) -0.0042(8) C14 0.0113(9) 0.0106(9) 0.0133(8) -0.0012(7) 0.0003(7) 0.0025(7) C15 0.0113(9) 0.0155(9) 0.0163(9) 0.0000(7) 0.0012(7) 0.0033(8) C16 0.0177(10) 0.0190(10) 0.0162(9) -0.0070(8) 0.0000(7) 0.0005(8) B1 0.0118(14) 0.0095(14) 0.0115(13) 0.000 -0.0011(10) 0.000 B2 0.0090(13) 0.0117(14) 0.0104(13) 0.000 -0.0013(10) 0.000 B3 0.0129(11) 0.0127(10) 0.0118(9) 0.0011(7) -0.0026(8) 0.0011(8) B4 0.0125(11) 0.0148(11) 0.0118(9) 0.0022(8) 0.0015(8) -0.0017(9) B5 0.0155(11) 0.0161(11) 0.0110(9) 0.0022(8) -0.0024(8) 0.0011(9) B6 0.0181(16) 0.0179(16) 0.0102(13) 0.000 -0.0041(11) 0.000 B7 0.0169(16) 0.0177(15) 0.0103(13) 0.000 -0.0013(11) 0.000 _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 Ru1 P1 2.2991(5) 7_565 ? Ru1 P1 2.2992(5) . ? Ru1 C2 1.939(3) . ? Ru1 C3 1.915(3) . ? Ru1 B1 2.174(3) . ? Ru1 B2 2.221(3) . ? P1 O1 1.6612(13) . ? P1 C11 1.8436(19) . ? P1 C14 1.8327(18) . ? O1 C1 1.406(2) . ? O2 C2 1.136(3) . ? O3 C3 1.142(3) . ? C1 B1 1.739(3) . ? C1 B2 1.732(3) . ? C1 B3 1.700(3) . ? C1 B4 1.694(3) . ? C1 B5 1.658(3) . ? C11 H11 1.0000 . ? C11 C12 1.533(3) . ? C11 C13 1.531(3) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14 1.0000 . ? C14 C15 1.529(3) . ? C14 C16 1.533(2) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? B1 C1 1.739(3) 7_565 ? B1 B2 1.720(4) . ? B1 B3 1.796(3) 7_565 ? B1 B3 1.796(3) . ? B2 C1 1.732(3) 7_565 ? B2 B4 1.811(3) . ? B2 B4 1.811(3) 7_565 ? B3 B3 1.773(4) 7_565 ? B3 H3 1.07(2) . ? B3 B5 1.811(3) . ? B3 B6 1.785(3) . ? B4 B4 1.754(5) 7_565 ? B4 H4 1.028(19) . ? B4 B5 1.816(3) . ? B4 B7 1.781(3) . ? B5 H5 1.08(2) . ? B5 B6 1.774(3) . ? B5 B7 1.775(3) . ? B6 B3 1.785(3) 7_565 ? B6 B5 1.774(3) 7_565 ? B6 H6 1.03(3) . ? B6 B7 1.812(4) . ? B7 B4 1.781(3) 7_565 ? B7 B5 1.775(3) 7_565 ? B7 H7 1.07(3) . ? 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 P1 Ru1 P1 161.57(2) 7_565 . ? C2 Ru1 P1 94.043(16) . . ? C2 Ru1 P1 94.042(16) . 7_565 ? C2 Ru1 B1 160.23(11) . . ? C2 Ru1 B2 114.16(11) . . ? C3 Ru1 P1 97.566(14) . . ? C3 Ru1 P1 97.567(14) . 7_565 ? C3 Ru1 C2 98.57(11) . . ? C3 Ru1 B1 101.19(11) . . ? C3 Ru1 B2 147.26(11) . . ? B1 Ru1 P1 83.398(15) . . ? B1 Ru1 P1 83.398(15) . 7_565 ? B1 Ru1 B2 46.07(11) . . ? B2 Ru1 P1 80.791(12) . . ? B2 Ru1 P1 80.790(12) . 7_565 ? O1 P1 Ru1 106.71(5) . . ? O1 P1 C11 103.69(7) . . ? O1 P1 C14 100.19(7) . . ? C11 P1 Ru1 117.26(6) . . ? C14 P1 Ru1 122.10(6) . . ? C14 P1 C11 104.15(8) . . ? C1 O1 P1 114.22(11) . . ? O1 C1 B1 115.39(14) . . ? O1 C1 B2 114.46(14) . . ? O1 C1 B3 117.39(15) . . ? O1 C1 B4 116.55(15) . . ? O1 C1 B5 118.86(15) . . ? B2 C1 B1 59.43(14) . . ? B3 C1 B1 62.96(13) . . ? B3 C1 B2 113.94(15) . . ? B4 C1 B1 114.11(15) . . ? B4 C1 B2 63.83(14) . . ? B4 C1 B3 119.18(14) . . ? B5 C1 B1 116.99(16) . . ? B5 C1 B2 118.01(16) . . ? B5 C1 B3 65.24(12) . . ? B5 C1 B4 65.62(12) . . ? O2 C2 Ru1 178.8(2) . . ? O3 C3 Ru1 176.3(2) . . ? P1 C11 H11 106.6 . . ? C12 C11 P1 111.54(13) . . ? C12 C11 H11 106.6 . . ? C13 C11 P1 114.59(13) . . ? C13 C11 H11 106.6 . . ? C13 C11 C12 110.32(16) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? P1 C14 H14 107.7 . . ? C15 C14 P1 111.71(13) . . ? C15 C14 H14 107.7 . . ? C15 C14 C16 111.87(15) . . ? C16 C14 P1 109.98(13) . . ? C16 C14 H14 107.7 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C1 B1 Ru1 101.55(13) . . ? C1 B1 Ru1 101.55(13) 7_565 . ? C1 B1 C1 99.30(19) 7_565 . ? C1 B1 B3 57.47(11) 7_565 7_565 ? C1 B1 B3 102.39(16) . 7_565 ? C1 B1 B3 102.39(16) 7_565 . ? C1 B1 B3 57.47(11) . . ? B2 B1 Ru1 68.43(14) . . ? B2 B1 C1 60.07(12) . 7_565 ? B2 B1 C1 60.07(12) . . ? B2 B1 B3 109.79(17) . . ? B2 B1 B3 109.79(17) . 7_565 ? B3 B1 Ru1 150.39(8) 7_565 . ? B3 B1 Ru1 150.39(8) . . ? B3 B1 B3 59.16(16) 7_565 . ? C1 B2 Ru1 99.96(12) . . ? C1 B2 Ru1 99.96(12) 7_565 . ? C1 B2 C1 99.89(19) 7_565 . ? C1 B2 B4 101.40(17) . 7_565 ? C1 B2 B4 57.07(11) 7_565 7_565 ? C1 B2 B4 57.07(11) . . ? C1 B2 B4 101.40(17) 7_565 . ? B1 B2 Ru1 65.51(13) . . ? B1 B2 C1 60.51(11) . . ? B1 B2 C1 60.50(12) . 7_565 ? B1 B2 B4 109.30(17) . . ? B1 B2 B4 109.30(17) . 7_565 ? B4 B2 Ru1 150.96(9) 7_565 . ? B4 B2 Ru1 150.96(9) . . ? B4 B2 B4 57.92(17) . 7_565 ? C1 B3 B1 59.58(12) . . ? C1 B3 B3 104.95(10) . 7_565 ? C1 B3 H3 119.9(12) . . ? C1 B3 B5 56.25(11) . . ? C1 B3 B6 102.06(16) . . ? B1 B3 H3 120.4(11) . . ? B1 B3 B5 106.84(16) . . ? B3 B3 B1 60.42(8) 7_565 . ? B3 B3 H3 127.3(12) 7_565 . ? B3 B3 B5 107.53(10) 7_565 . ? B3 B3 B6 60.21(8) 7_565 . ? B5 B3 H3 119.5(12) . . ? B6 B3 B1 107.63(15) . . ? B6 B3 H3 127.2(11) . . ? B6 B3 B5 59.12(13) . . ? C1 B4 B2 59.09(12) . . ? C1 B4 B4 105.35(10) . 7_565 ? C1 B4 H4 118.7(11) . . ? C1 B4 B5 56.24(12) . . ? C1 B4 B7 102.30(16) . . ? B2 B4 H4 121.1(10) . . ? B2 B4 B5 106.45(16) . . ? B4 B4 B2 61.04(8) 7_565 . ? B4 B4 H4 128.6(11) 7_565 . ? B4 B4 B5 107.79(10) 7_565 . ? B4 B4 B7 60.51(9) 7_565 . ? B5 B4 H4 117.9(11) . . ? B7 B4 B2 108.10(16) . . ? B7 B4 H4 126.9(10) . . ? B7 B4 B5 59.12(12) . . ? C1 B5 B3 58.51(11) . . ? C1 B5 B4 58.14(12) . . ? C1 B5 H5 119.1(11) . . ? C1 B5 B6 104.25(16) . . ? C1 B5 B7 104.04(16) . . ? B3 B5 B4 107.61(15) . . ? B3 B5 H5 120.5(11) . . ? B4 B5 H5 118.4(11) . . ? B6 B5 B3 59.70(14) . . ? B6 B5 B4 108.35(16) . . ? B6 B5 H5 127.8(11) . . ? B6 B5 B7 61.39(15) . . ? B7 B5 B3 108.68(16) . . ? B7 B5 B4 59.46(14) . . ? B7 B5 H5 126.1(11) . . ? B3 B6 B3 59.59(17) . 7_565 ? B3 B6 H6 122.0(13) . . ? B3 B6 H6 122.0(13) 7_565 . ? B3 B6 B7 108.23(18) . . ? B3 B6 B7 108.23(18) 7_565 . ? B5 B6 B3 61.18(12) . . ? B5 B6 B3 108.67(18) 7_565 . ? B5 B6 B3 108.67(18) . 7_565 ? B5 B6 B3 61.18(12) 7_565 7_565 ? B5 B6 B5 107.7(2) 7_565 . ? B5 B6 H6 121.2(5) . . ? B5 B6 H6 121.2(5) 7_565 . ? B5 B6 B7 59.34(12) . . ? B5 B6 B7 59.34(12) 7_565 . ? B7 B6 H6 121.2(16) . . ? B4 B7 B4 58.98(17) 7_565 . ? B4 B7 B6 108.23(18) 7_565 . ? B4 B7 B6 108.23(18) . . ? B4 B7 H7 121.9(12) 7_565 . ? B4 B7 H7 121.9(12) . . ? B5 B7 B4 108.42(18) . 7_565 ? B5 B7 B4 108.42(18) 7_565 . ? B5 B7 B4 61.42(12) . . ? B5 B7 B4 61.42(12) 7_565 7_565 ? B5 B7 B5 107.6(2) 7_565 . ? B5 B7 B6 59.27(12) 7_565 . ? B5 B7 B6 59.27(12) . . ? B5 B7 H7 121.4(5) 7_565 . ? B5 B7 H7 121.4(5) . . ? B6 B7 H7 121.6(15) . . ? 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 Ru1 P1 O1 C1 3.91(12) . . . . ? Ru1 P1 C11 C12 -53.28(14) . . . . ? Ru1 P1 C11 C13 -179.53(11) . . . . ? Ru1 P1 C14 C15 54.83(14) . . . . ? Ru1 P1 C14 C16 -70.01(14) . . . . ? Ru1 B1 B2 C1 118.43(9) . . . . ? Ru1 B1 B2 C1 -118.43(9) . . . 7_565 ? Ru1 B1 B2 B4 -149.14(10) . . . 7_565 ? Ru1 B1 B2 B4 149.14(10) . . . . ? Ru1 B1 B3 C1 -50.1(3) . . . . ? Ru1 B1 B3 B3 177.3(4) . . . 7_565 ? Ru1 B1 B3 B5 -81.7(4) . . . . ? Ru1 B1 B3 B6 -143.9(3) . . . . ? Ru1 B2 B4 C1 42.1(3) . . . . ? Ru1 B2 B4 B4 175.3(4) . . . 7_565 ? Ru1 B2 B4 B5 73.7(4) . . . . ? Ru1 B2 B4 B7 135.9(3) . . . . ? P1 O1 C1 B1 -34.42(19) . . . . ? P1 O1 C1 B2 31.83(19) . . . . ? P1 O1 C1 B3 -105.71(14) . . . . ? P1 O1 C1 B4 103.52(15) . . . . ? P1 O1 C1 B5 178.94(13) . . . . ? O1 P1 C11 C12 64.01(14) . . . . ? O1 P1 C11 C13 -62.24(15) . . . . ? O1 P1 C14 C15 -62.41(14) . . . . ? O1 P1 C14 C16 172.75(13) . . . . ? O1 C1 B1 Ru1 48.01(17) . . . . ? O1 C1 B1 C1 151.93(11) . . . 7_565 ? O1 C1 B1 B2 104.60(17) . . . . ? O1 C1 B1 B3 -109.24(17) . . . . ? O1 C1 B1 B3 -149.53(15) . . . 7_565 ? O1 C1 B2 Ru1 -51.82(16) . . . . ? O1 C1 B2 C1 -153.88(11) . . . 7_565 ? O1 C1 B2 B1 -106.16(17) . . . . ? O1 C1 B2 B4 147.97(15) . . . 7_565 ? O1 C1 B2 B4 108.88(17) . . . . ? O1 C1 B3 B1 106.12(16) . . . . ? O1 C1 B3 B3 147.59(11) . . . 7_565 ? O1 C1 B3 B5 -111.08(17) . . . . ? O1 C1 B3 B6 -150.37(14) . . . . ? O1 C1 B4 B2 -105.68(16) . . . . ? O1 C1 B4 B4 -147.13(11) . . . 7_565 ? O1 C1 B4 B5 111.46(17) . . . . ? O1 C1 B4 B7 150.43(14) . . . . ? O1 C1 B5 B3 108.93(18) . . . . ? O1 C1 B5 B4 -108.09(18) . . . . ? O1 C1 B5 B6 148.93(17) . . . . ? O1 C1 B5 B7 -147.54(16) . . . . ? C1 B1 B2 Ru1 -118.43(9) . . . . ? C1 B1 B2 Ru1 118.43(9) 7_565 . . . ? C1 B1 B2 C1 123.14(19) . . . 7_565 ? C1 B1 B2 C1 -123.14(19) 7_565 . . . ? C1 B1 B2 B4 92.43(16) . . . 7_565 ? C1 B1 B2 B4 -30.70(12) 7_565 . . 7_565 ? C1 B1 B2 B4 30.70(12) . . . . ? C1 B1 B2 B4 -92.43(16) 7_565 . . . ? C1 B1 B3 C1 93.21(19) 7_565 . . . ? C1 B1 B3 B3 -132.64(12) . . . 7_565 ? C1 B1 B3 B3 -39.42(9) 7_565 . . 7_565 ? C1 B1 B3 B5 -31.68(13) . . . . ? C1 B1 B3 B5 61.53(17) 7_565 . . . ? C1 B1 B3 B6 -0.7(2) 7_565 . . . ? C1 B1 B3 B6 -93.88(16) . . . . ? C1 B2 B4 C1 -94.48(19) 7_565 . . . ? C1 B2 B4 B4 133.15(12) . . . 7_565 ? C1 B2 B4 B4 38.66(9) 7_565 . . 7_565 ? C1 B2 B4 B5 -62.92(17) 7_565 . . . ? C1 B2 B4 B5 31.56(13) . . . . ? C1 B2 B4 B7 93.75(16) . . . . ? C1 B2 B4 B7 -0.7(2) 7_565 . . . ? C1 B3 B5 B4 -32.45(14) . . . . ? C1 B3 B5 B6 -133.82(17) . . . . ? C1 B3 B5 B7 -95.35(17) . . . . ? C1 B3 B6 B3 -100.47(12) . . . 7_565 ? C1 B3 B6 B5 -62.51(19) . . . 7_565 ? C1 B3 B6 B5 37.84(13) . . . . ? C1 B3 B6 B7 0.40(16) . . . . ? C1 B4 B5 B3 32.59(14) . . . . ? C1 B4 B5 B6 95.69(18) . . . . ? C1 B4 B5 B7 134.29(17) . . . . ? C1 B4 B7 B4 100.83(13) . . . 7_565 ? C1 B4 B7 B5 62.88(19) . . . 7_565 ? C1 B4 B7 B5 -37.52(14) . . . . ? C1 B4 B7 B6 0.09(16) . . . . ? C1 B5 B6 B3 -39.41(14) . . . . ? C1 B5 B6 B3 -2.1(2) . . . 7_565 ? C1 B5 B6 B5 62.6(2) . . . 7_565 ? C1 B5 B6 B7 98.43(17) . . . . ? C1 B5 B7 B4 38.81(14) . . . . ? C1 B5 B7 B4 1.9(2) . . . 7_565 ? C1 B5 B7 B5 -63.0(2) . . . 7_565 ? C1 B5 B7 B6 -98.78(17) . . . . ? C11 P1 O1 C1 -120.52(13) . . . . ? C11 P1 C14 C15 -169.47(13) . . . . ? C11 P1 C14 C16 65.69(15) . . . . ? C14 P1 O1 C1 132.06(13) . . . . ? C14 P1 C11 C12 168.45(13) . . . . ? C14 P1 C11 C13 42.19(15) . . . . ? B1 C1 B2 Ru1 54.34(12) . . . . ? B1 C1 B2 C1 -47.72(16) . . . 7_565 ? B1 C1 B2 B4 -105.87(16) . . . 7_565 ? B1 C1 B2 B4 -144.96(17) . . . . ? B1 C1 B3 B3 41.47(10) . . . 7_565 ? B1 C1 B3 B5 142.80(16) . . . . ? B1 C1 B3 B6 103.51(14) . . . . ? B1 C1 B4 B2 32.79(16) . . . . ? B1 C1 B4 B4 -8.67(16) . . . 7_565 ? B1 C1 B4 B5 -110.07(18) . . . . ? B1 C1 B4 B7 -71.11(18) . . . . ? B1 C1 B5 B3 -37.18(16) . . . . ? B1 C1 B5 B4 105.81(18) . . . . ? B1 C1 B5 B6 2.8(2) . . . . ? B1 C1 B5 B7 66.3(2) . . . . ? B1 B2 B4 C1 -31.97(12) . . . . ? B1 B2 B4 B4 101.18(12) . . . 7_565 ? B1 B2 B4 B5 -0.41(17) . . . . ? B1 B2 B4 B7 61.78(17) . . . . ? B1 B3 B5 C1 33.00(13) . . . . ? B1 B3 B5 B4 0.56(19) . . . . ? B1 B3 B5 B6 -100.81(16) . . . . ? B1 B3 B5 B7 -62.34(19) . . . . ? B1 B3 B6 B3 -38.85(18) . . . 7_565 ? B1 B3 B6 B5 -0.9(2) . . . 7_565 ? B1 B3 B6 B5 99.45(16) . . . . ? B1 B3 B6 B7 62.01(16) . . . . ? B2 C1 B1 Ru1 -56.58(13) . . . . ? B2 C1 B1 C1 47.34(16) . . . 7_565 ? B2 C1 B1 B3 105.87(17) . . . 7_565 ? B2 C1 B1 B3 146.16(16) . . . . ? B2 C1 B3 B1 -31.64(16) . . . . ? B2 C1 B3 B3 9.83(15) . . . 7_565 ? B2 C1 B3 B5 111.17(18) . . . . ? B2 C1 B3 B6 71.87(18) . . . . ? B2 C1 B4 B4 -41.45(10) . . . 7_565 ? B2 C1 B4 B5 -142.86(16) . . . . ? B2 C1 B4 B7 -103.89(15) . . . . ? B2 C1 B5 B3 -105.12(18) . . . . ? B2 C1 B5 B4 37.87(16) . . . . ? B2 C1 B5 B6 -65.1(2) . . . . ? B2 C1 B5 B7 -1.6(2) . . . . ? B2 B1 B3 C1 30.85(12) . . . . ? B2 B1 B3 B3 -101.78(12) . . . 7_565 ? B2 B1 B3 B5 -0.83(17) . . . . ? B2 B1 B3 B6 -63.03(17) . . . . ? B2 B4 B5 C1 -32.70(13) . . . . ? B2 B4 B5 B3 -0.11(19) . . . . ? B2 B4 B5 B6 63.00(19) . . . . ? B2 B4 B5 B7 101.59(16) . . . . ? B2 B4 B7 B4 39.64(17) . . . 7_565 ? B2 B4 B7 B5 -98.72(16) . . . . ? B2 B4 B7 B5 1.7(2) . . . 7_565 ? B2 B4 B7 B6 -61.10(16) . . . . ? B3 C1 B1 Ru1 157.25(14) . . . . ? B3 C1 B1 C1 -98.83(16) . . . 7_565 ? B3 C1 B1 B2 -146.16(16) . . . . ? B3 C1 B1 B3 -40.29(14) . . . 7_565 ? B3 C1 B2 Ru1 87.20(14) . . . . ? B3 C1 B2 C1 -14.9(2) . . . 7_565 ? B3 C1 B2 B1 32.86(16) . . . . ? B3 C1 B2 B4 -73.00(18) . . . 7_565 ? B3 C1 B2 B4 -112.10(16) . . . . ? B3 C1 B4 B2 104.09(17) . . . . ? B3 C1 B4 B4 62.63(15) . . . 7_565 ? B3 C1 B4 B5 -38.77(16) . . . . ? B3 C1 B4 B7 0.2(2) . . . . ? B3 C1 B5 B4 142.98(15) . . . . ? B3 C1 B5 B6 40.00(15) . . . . ? B3 C1 B5 B7 103.53(17) . . . . ? B3 B1 B2 Ru1 148.36(10) 7_565 . . . ? B3 B1 B2 Ru1 -148.36(10) . . . . ? B3 B1 B2 C1 93.21(15) . . . 7_565 ? B3 B1 B2 C1 29.93(12) 7_565 . . 7_565 ? B3 B1 B2 C1 -93.21(15) 7_565 . . . ? B3 B1 B2 C1 -29.93(12) . . . . ? B3 B1 B2 B4 0.78(16) . . . . ? B3 B1 B2 B4 62.51(13) . . . 7_565 ? B3 B1 B2 B4 -62.51(13) 7_565 . . . ? B3 B1 B2 B4 -0.78(16) 7_565 . . 7_565 ? B3 B1 B3 C1 132.64(12) 7_565 . . . ? B3 B1 B3 B5 100.95(13) 7_565 . . . ? B3 B1 B3 B6 38.76(18) 7_565 . . . ? B3 B3 B5 C1 96.56(10) 7_565 . . . ? B3 B3 B5 B4 64.12(14) 7_565 . . . ? B3 B3 B5 B6 -37.25(11) 7_565 . . . ? B3 B3 B5 B7 1.22(16) 7_565 . . . ? B3 B3 B6 B5 37.96(11) 7_565 . . 7_565 ? B3 B3 B6 B5 138.31(14) 7_565 . . . ? B3 B3 B6 B7 100.87(13) 7_565 . . . ? B3 B5 B6 B3 37.26(15) . . . 7_565 ? B3 B5 B6 B5 102.02(19) . . . 7_565 ? B3 B5 B6 B7 137.83(17) . . . . ? B3 B5 B7 B4 99.87(16) . . . . ? B3 B5 B7 B4 63.0(2) . . . 7_565 ? B3 B5 B7 B5 -2.0(3) . . . 7_565 ? B3 B5 B7 B6 -37.72(16) . . . . ? B3 B6 B7 B4 -0.32(16) . . . . ? B3 B6 B7 B4 -62.76(13) . . . 7_565 ? B3 B6 B7 B4 62.76(13) 7_565 . . . ? B3 B6 B7 B4 0.32(16) 7_565 . . 7_565 ? B3 B6 B7 B5 101.34(16) 7_565 . . . ? B3 B6 B7 B5 -38.26(13) 7_565 . . 7_565 ? B3 B6 B7 B5 38.26(13) . . . . ? B3 B6 B7 B5 -101.34(16) . . . 7_565 ? B4 C1 B1 Ru1 -90.95(15) . . . . ? B4 C1 B1 C1 13.0(2) . . . 7_565 ? B4 C1 B1 B2 -34.37(17) . . . . ? B4 C1 B1 B3 71.50(19) . . . 7_565 ? B4 C1 B1 B3 111.79(16) . . . . ? B4 C1 B2 Ru1 -160.70(14) . . . . ? B4 C1 B2 C1 97.24(17) . . . 7_565 ? B4 C1 B2 B1 144.96(17) . . . . ? B4 C1 B2 B4 39.10(14) . . . 7_565 ? B4 C1 B3 B1 -103.90(17) . . . . ? B4 C1 B3 B3 -62.43(15) . . . 7_565 ? B4 C1 B3 B5 38.91(16) . . . . ? B4 C1 B3 B6 -0.4(2) . . . . ? B4 C1 B5 B3 -142.98(15) . . . . ? B4 C1 B5 B6 -102.98(17) . . . . ? B4 C1 B5 B7 -39.46(15) . . . . ? B4 B2 B4 C1 -133.15(12) 7_565 . . . ? B4 B2 B4 B5 -101.58(13) 7_565 . . . ? B4 B2 B4 B7 -39.39(17) 7_565 . . . ? B4 B4 B5 C1 -96.88(10) 7_565 . . . ? B4 B4 B5 B3 -64.29(14) 7_565 . . . ? B4 B4 B5 B6 -1.19(16) 7_565 . . . ? B4 B4 B5 B7 37.41(11) 7_565 . . . ? B4 B4 B7 B5 -138.36(13) 7_565 . . . ? B4 B4 B7 B5 -37.95(10) 7_565 . . 7_565 ? B4 B4 B7 B6 -100.74(12) 7_565 . . . ? B4 B5 B6 B3 -62.8(2) . . . 7_565 ? B4 B5 B6 B3 -100.10(16) . . . . ? B4 B5 B6 B5 1.9(3) . . . 7_565 ? B4 B5 B6 B7 37.73(16) . . . . ? B4 B5 B7 B4 -36.89(15) . . . 7_565 ? B4 B5 B7 B5 -101.8(2) . . . 7_565 ? B4 B5 B7 B6 -137.59(17) . . . . ? B5 C1 B1 Ru1 -164.71(13) . . . . ? B5 C1 B1 C1 -60.8(2) . . . 7_565 ? B5 C1 B1 B2 -108.13(18) . . . . ? B5 C1 B1 B3 38.03(16) . . . . ? B5 C1 B1 B3 -2.3(2) . . . 7_565 ? B5 C1 B2 Ru1 160.77(13) . . . . ? B5 C1 B2 C1 58.7(2) . . . 7_565 ? B5 C1 B2 B1 106.43(19) . . . . ? B5 C1 B2 B4 0.6(2) . . . 7_565 ? B5 C1 B2 B4 -38.53(16) . . . . ? B5 C1 B3 B1 -142.80(16) . . . . ? B5 C1 B3 B3 -101.33(11) . . . 7_565 ? B5 C1 B3 B6 -39.29(13) . . . . ? B5 C1 B4 B2 142.86(16) . . . . ? B5 C1 B4 B4 101.40(11) . . . 7_565 ? B5 C1 B4 B7 38.96(13) . . . . ? B5 B3 B6 B3 -138.31(14) . . . 7_565 ? B5 B3 B6 B5 -100.3(2) . . . 7_565 ? B5 B3 B6 B7 -37.44(12) . . . . ? B5 B4 B7 B4 138.36(13) . . . 7_565 ? B5 B4 B7 B5 100.4(2) . . . 7_565 ? B5 B4 B7 B6 37.62(12) . . . . ? B5 B6 B7 B4 101.02(17) 7_565 . . . ? B5 B6 B7 B4 -38.58(13) . . . . ? B5 B6 B7 B4 38.58(13) 7_565 . . 7_565 ? B5 B6 B7 B4 -101.02(17) . . . 7_565 ? B5 B6 B7 B5 -139.6(2) . . . 7_565 ? B5 B6 B7 B5 139.6(2) 7_565 . . . ? B6 B3 B5 C1 133.82(17) . . . . ? B6 B3 B5 B4 101.37(17) . . . . ? B6 B3 B5 B7 38.47(17) . . . . ? B6 B5 B7 B4 100.70(18) . . . 7_565 ? B6 B5 B7 B4 137.59(17) . . . . ? B6 B5 B7 B5 35.76(19) . . . 7_565 ? B7 B4 B5 C1 -134.29(17) . . . . ? B7 B4 B5 B3 -101.70(17) . . . . ? B7 B4 B5 B6 -38.60(17) . . . . ? B7 B5 B6 B3 -137.83(17) . . . . ? B7 B5 B6 B3 -100.57(19) . . . 7_565 ? B7 B5 B6 B5 -35.81(19) . . . 7_565 ? _shelx_res_file ; be388.res created by SHELXL-2014/7 TITL be388_a.res in Pnma REM Old TITL BE388 in Pnma #62 REM SHELXT solution in Pnma REM R1 0.063, Rweak 0.002, Alpha 0.046, Orientation as input REM Formula found by SHELXT: C17 B9 O4 P2 Ru CELL 0.71073 14.5078 17.5364 10.1577 90 90 90 ZERR 4 0.0006 0.0008 0.0004 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC C H B O P Ru UNIT 64 144 40 16 8 4 L.S. 5 PLAN 9 SIZE 0.05 0.1 0.44 TEMP -173.05 BOND $H LIST 4 fmap 2 MORE -1 CONF acta 60.15 REM REM REM WGHT 0.019500 1.969600 EXTI 0.000701 FVAR 0.30218 RU1 6 0.377007 0.250000 0.361498 10.50000 0.00745 0.00794 = 0.00735 0.00000 -0.00069 0.00000 P1 5 0.373049 0.120584 0.397300 11.00000 0.00847 0.00841 = 0.01016 -0.00075 -0.00050 -0.00023 O1 4 0.402909 0.106851 0.553396 11.00000 0.01352 0.00797 = 0.01131 -0.00022 -0.00204 -0.00093 O2 4 0.204573 0.250000 0.185589 10.50000 0.01538 0.02911 = 0.02193 0.00000 -0.00746 0.00000 O3 4 0.526023 0.250000 0.148958 10.50000 0.01676 0.02284 = 0.01310 0.00000 0.00294 0.00000 C1 1 0.416700 0.174422 0.625218 11.00000 0.01254 0.00981 = 0.01011 0.00088 0.00005 0.00007 C2 1 0.267672 0.250000 0.251777 10.50000 0.01518 0.01391 = 0.01045 0.00000 0.00069 0.00000 C3 1 0.468133 0.250000 0.225147 10.50000 0.01509 0.01002 = 0.01025 0.00000 -0.00433 0.00000 C11 1 0.260177 0.072922 0.383834 11.00000 0.01026 0.01320 = 0.01551 -0.00071 -0.00182 -0.00192 AFIX 13 H11 2 0.239248 0.079678 0.290762 11.00000 -1.20000 AFIX 0 C12 1 0.187653 0.111429 0.471093 11.00000 0.01152 0.01608 = 0.02019 -0.00038 0.00250 -0.00197 AFIX 137 H12A 2 0.203577 0.103678 0.563892 11.00000 -1.50000 H12B 2 0.127016 0.089058 0.453315 11.00000 -1.50000 H12C 2 0.185989 0.166175 0.451870 11.00000 -1.50000 AFIX 0 C13 1 0.262244 -0.013035 0.409896 11.00000 0.01459 0.01253 = 0.03244 -0.00184 0.00057 -0.00421 AFIX 137 H13A 2 0.303246 -0.037756 0.346200 11.00000 -1.50000 H13B 2 0.199897 -0.033896 0.400871 11.00000 -1.50000 H13C 2 0.284914 -0.022483 0.499304 11.00000 -1.50000 AFIX 0 C14 1 0.453040 0.055047 0.315449 11.00000 0.01132 0.01058 = 0.01335 -0.00123 0.00033 0.00251 AFIX 13 H14 2 0.443746 0.003273 0.354517 11.00000 -1.20000 AFIX 0 C15 1 0.553456 0.077778 0.338689 11.00000 0.01134 0.01552 = 0.01635 -0.00004 0.00122 0.00332 AFIX 137 H15A 2 0.565804 0.126695 0.295503 11.00000 -1.50000 H15B 2 0.594204 0.038595 0.302016 11.00000 -1.50000 H15C 2 0.564734 0.082617 0.433446 11.00000 -1.50000 AFIX 0 C16 1 0.430129 0.049895 0.168378 11.00000 0.01773 0.01901 = 0.01619 -0.00699 0.00002 0.00053 AFIX 137 H16A 2 0.367276 0.030436 0.157380 11.00000 -1.50000 H16B 2 0.473688 0.015293 0.125146 11.00000 -1.50000 H16C 2 0.434777 0.100661 0.128597 11.00000 -1.50000 AFIX 0 B1 3 0.463248 0.250000 0.536510 10.50000 0.01178 0.00947 = 0.01154 0.00000 -0.00110 0.00000 B2 3 0.347978 0.250000 0.576229 10.50000 0.00899 0.01170 = 0.01044 0.00000 -0.00134 0.00000 B3 3 0.527256 0.199437 0.660188 11.00000 0.01288 0.01266 = 0.01180 0.00112 -0.00258 0.00111 H3 2 0.582702 0.162402 0.632749 11.00000 0.01956 B4 3 0.331575 0.199990 0.730486 11.00000 0.01253 0.01477 = 0.01182 0.00222 0.00155 -0.00166 H4 2 0.276985 0.163421 0.743784 11.00000 0.00845 B5 3 0.444977 0.168335 0.783023 11.00000 0.01551 0.01607 = 0.01097 0.00219 -0.00245 0.00109 H5 2 0.451122 0.112942 0.827693 11.00000 0.01500 B6 3 0.514322 0.250000 0.811527 10.50000 0.01808 0.01793 = 0.01017 0.00000 -0.00406 0.00000 H6 2 0.564922 0.250000 0.882819 10.50000 0.01385 B7 3 0.393237 0.250000 0.855177 10.50000 0.01694 0.01768 = 0.01027 0.00000 -0.00133 0.00000 H7 2 0.371123 0.250000 0.956056 10.50000 0.01157 HKLF 4 REM be388_a.res in Pnma REM R1 = 0.0300 for 3060 Fo > 4sig(Fo) and 0.0487 for all 3872 data REM 186 parameters refined using 0 restraints END WGHT 0.0195 1.9697 REM Highest difference peak 0.497, deepest hole -0.540, 1-sigma level 0.091 Q1 1 0.4134 0.0830 0.3576 11.00000 0.05 0.50 Q2 1 0.3701 0.1773 0.3914 11.00000 0.05 0.46 Q3 1 0.3415 0.2806 0.3959 11.00000 0.05 0.43 Q4 1 0.2241 0.0889 0.4310 11.00000 0.05 0.41 Q5 1 0.3190 0.0878 0.3954 11.00000 0.05 0.40 Q6 1 0.5335 0.2500 0.7018 10.50000 0.05 0.40 Q7 1 0.2638 0.0337 0.4008 11.00000 0.05 0.37 Q8 1 0.4290 0.2500 0.3011 10.50000 0.05 0.37 Q9 1 0.3860 0.2500 0.4942 10.50000 0.05 0.36 ; _shelx_res_checksum 93041 _shelx_hkl_file ; 0 0 2 843.52 43.00 0 0 -2 844.12 43.80 0 0 2 876.01 43.10 0 0 2 883.61 43.60 0 0 -2 842.52 43.10 0 0 -2 876.61 42.90 0 0 -2 898.91 43.90 0 0 3 2.00 1.10 0 0 3 0.00 1.40 0 0 -3 0.50 1.60 0 0 -3 1.80 2.20 0 0 -3 -0.30 1.50 0 0 -3 -0.40 1.10 0 0 -4 5952.00 302.57 0 0 4 5837.02 302.57 0 0 4 6439.76 302.37 0 0 -4 6031.80 302.37 0 0 4 6278.97 303.47 0 0 -4 6343.87 304.27 0 0 -5 2.80 2.00 0 0 5 5.10 3.00 0 0 5 4.80 2.30 0 0 5 -1.10 2.10 0 0 -5 2.20 2.30 0 0 -5 4.60 3.90 0 0 -6 148.79 13.60 0 0 -6 142.89 10.10 0 0 6 147.99 12.10 0 0 6 164.28 10.00 0 0 6 166.08 9.80 0 0 -6 170.28 12.70 0 0 -7 1.20 4.10 0 0 7 2.70 2.80 0 0 7 -2.90 5.10 0 0 7 -3.80 4.10 0 0 7 2.60 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329.67 22.60 -10 0 -5 308.67 23.00 -10 0 -6 27.00 9.50 -10 0 -6 22.90 6.20 -10 0 6 29.80 8.70 10 0 6 28.50 10.00 -10 0 -6 40.30 7.50 10 0 6 14.10 7.10 -10 0 -7 628.74 41.40 -10 0 -7 602.54 36.90 10 0 7 655.03 44.70 10 0 7 680.33 38.10 -10 0 7 578.24 39.30 -10 0 -7 670.33 37.70 -10 0 -8 4.20 7.00 10 0 8 -14.10 9.00 -10 0 -8 -3.00 7.80 -10 0 8 -0.60 9.80 -10 0 -9 256.37 21.30 -10 0 -9 269.27 20.90 10 0 -9 258.47 20.80 10 0 9 293.77 25.50 10 0 9 208.68 35.80 -10 0 10 70.99 11.60 10 0 10 32.70 14.20 10 0 10 59.69 15.60 -10 0 -10 55.99 11.50 -10 0 10 35.80 14.90 10 0 11 51.79 17.10 10 0 11 82.39 17.30 -10 0 -11 44.10 12.90 -10 0 11 82.49 14.40 10 0 12 46.50 21.20 -10 0 -12 34.20 17.50 -10 0 -12 46.80 15.80 -10 0 12 25.90 18.70 10 0 12 32.40 19.40 11 0 0 3.90 6.70 -11 0 0 7.90 3.40 -11 0 0 -3.40 5.40 -11 0 0 -0.80 6.60 11 0 -1 723.53 40.40 11 0 1 714.43 46.30 -11 0 -1 797.72 38.90 -11 0 1 729.63 41.40 -11 0 -1 737.23 43.30 -11 0 -1 705.33 40.40 -11 0 1 700.53 38.70 -11 0 -2 1408.46 71.79 11 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559.64 49.90 6 12 9 548.95 36.10 6 -12 -9 426.96 39.60 6 -12 10 11.10 18.90 -6 -12 -10 11.20 15.40 -6 -12 -10 42.90 21.30 -6 12 -10 17.50 9.60 -6 -12 10 -9.10 20.90 6 -12 -10 15.00 15.40 6 12 10 16.00 25.10 6 12 10 10.00 15.20 6 -12 -10 -7.10 9.50 -6 -12 -11 136.79 26.40 6 -12 11 129.19 25.40 -6 -12 -11 107.99 20.70 6 -12 -11 129.39 19.40 6 -12 -11 90.99 21.90 -6 12 -11 131.69 18.40 -6 -12 11 103.19 28.70 6 12 11 87.79 30.80 -7 -12 0 -1.30 8.40 -7 12 0 1.10 13.00 7 -12 0 0.70 5.80 7 -12 0 8.10 15.70 -7 -12 -1 25.80 9.90 -7 12 1 30.40 11.00 -7 12 1 21.50 13.00 7 -12 1 26.40 14.20 -7 -12 -1 39.80 9.40 -7 12 -1 32.40 9.00 7 -12 -1 31.50 11.40 -7 -12 1 35.20 9.40 -7 -12 1 32.30 5.70 -7 12 -1 34.70 16.90 -7 12 2 404.56 35.40 -7 12 2 489.65 33.80 7 -12 2 445.96 37.10 -7 -12 -2 481.95 30.20 -7 12 -2 495.75 38.60 7 -12 -2 448.16 35.10 -7 -12 2 453.65 26.80 7 -12 3 23.10 27.00 -7 -12 -3 -2.30 8.30 7 -12 3 9.40 5.50 7 12 -3 -3.70 4.10 -7 12 3 -7.70 11.40 -7 12 -3 0.90 12.10 -7 -12 3 -0.40 7.00 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12 8 457.45 30.60 -7 12 -8 458.55 29.10 -7 -12 -9 9.40 15.20 7 12 -9 29.80 9.20 7 12 -9 13.60 10.10 7 -12 9 26.40 10.80 7 -12 9 18.00 19.20 -7 -12 9 35.30 21.80 7 -12 -9 23.80 10.00 7 -12 -9 21.90 14.00 7 12 9 20.00 12.90 -7 12 -9 19.80 9.10 -7 -12 9 23.80 5.90 7 12 -10 8.50 21.60 -7 -12 -10 26.70 17.70 7 -12 10 50.89 21.60 7 -12 10 39.50 12.60 7 12 -10 13.40 10.10 -7 -12 10 20.00 23.90 7 -12 -10 32.90 15.30 -7 12 -10 27.30 10.20 7 -12 -10 18.20 9.80 7 12 10 40.10 23.00 -7 -12 10 15.40 6.00 7 -12 11 252.37 36.50 7 -12 11 208.58 26.70 -7 12 -11 259.97 23.60 7 -12 -11 235.78 34.50 7 -12 -11 197.28 23.00 -7 -12 11 255.27 39.70 -8 -12 0 256.77 22.40 -8 12 0 219.88 30.60 8 -12 0 236.58 28.20 -8 12 0 214.48 25.20 8 -12 1 25.60 16.50 -8 -12 -1 16.20 7.10 -8 12 1 20.30 16.20 -8 12 1 12.40 11.20 -8 -12 -1 22.40 10.20 -8 12 -1 14.00 8.00 -8 -12 1 26.20 11.00 -8 -12 -2 50.89 9.40 -8 12 2 32.50 14.80 8 -12 2 74.39 19.50 -8 -12 -2 59.59 11.10 8 -12 3 49.00 19.30 8 12 -3 75.49 9.10 8 -12 3 65.79 10.50 -8 -12 -3 81.39 14.50 -8 12 3 75.29 16.30 8 12 -3 71.29 11.40 -8 12 -3 71.59 12.50 -8 -12 3 69.19 10.00 -8 -12 3 72.89 13.30 8 12 -4 101.29 11.10 8 -12 4 121.29 11.70 -8 -12 -4 98.29 17.70 8 -12 4 66.49 17.00 8 12 -4 112.99 10.80 -8 12 4 103.19 16.40 8 -12 4 129.09 27.00 -8 -12 4 110.99 14.00 8 -12 -4 109.89 10.30 -8 12 -4 101.99 17.80 -8 -12 -5 -0.90 12.70 8 12 -5 -2.60 5.60 8 12 -5 -6.20 5.10 8 -12 5 12.50 6.00 -8 12 5 3.80 10.70 -8 -12 5 0.40 10.80 -8 12 -5 -7.20 13.70 8 -12 -5 -12.80 6.00 8 -12 -5 4.00 14.40 -8 -12 5 5.60 12.00 8 12 -6 310.37 20.60 8 -12 6 338.07 24.20 8 12 -6 303.07 22.10 -8 12 6 302.57 29.50 -8 -12 -6 281.37 28.10 -8 -12 6 332.17 29.20 8 -12 -6 325.17 24.60 8 12 6 372.46 26.10 8 12 6 313.77 34.10 -8 12 -6 315.27 29.40 8 -12 -6 302.97 30.80 8 12 -7 -3.10 5.80 -8 -12 -7 7.00 14.60 8 12 -7 14.40 8.20 8 -12 7 1.60 9.60 -8 -12 -7 10.40 12.80 -8 12 -7 -15.20 7.40 8 12 7 13.30 12.20 8 12 7 0.50 15.50 8 -12 -7 -8.80 11.00 8 12 -8 127.19 18.20 8 -12 8 118.29 15.20 8 12 -8 108.19 12.70 -8 -12 -8 115.29 19.60 -8 12 -8 120.29 15.90 -8 -12 8 110.19 11.30 8 -12 -8 150.08 24.00 8 -12 -8 126.39 17.40 -8 -12 8 145.09 28.70 8 12 8 111.69 22.90 8 12 -9 9.50 7.40 8 -12 9 9.00 11.30 8 12 -9 24.80 11.00 -8 -12 -9 4.90 15.50 -8 12 9 14.30 20.20 8 -12 -9 -22.80 13.00 -8 -12 9 1.80 24.10 -8 12 -9 -5.50 8.60 -8 -12 9 0.80 5.30 8 12 -10 411.66 35.20 8 12 -10 421.56 26.30 8 -12 10 455.75 32.70 8 -12 -10 399.26 31.20 -8 12 -10 503.25 31.20 -8 -12 10 416.66 24.10 -8 -12 10 427.66 54.29 8 -12 -10 442.96 38.30 8 -12 11 56.99 22.30 8 -12 -11 5.20 17.30 8 -12 -11 5.10 10.40 -8 12 -11 11.60 13.40 -8 -12 11 -43.20 36.60 -8 -12 11 20.50 5.90 -9 -12 0 -8.30 10.40 -9 12 1 2.00 15.90 9 -12 1 18.10 23.10 -9 -12 -1 11.10 10.50 -9 12 -1 7.30 8.30 -9 12 -1 10.40 15.20 -9 -12 1 18.10 10.30 -9 -12 -2 42.40 11.80 9 -12 2 37.10 18.90 9 -12 2 40.60 7.70 -9 -12 -2 47.90 9.10 -9 12 2 17.40 16.90 -9 -12 2 44.30 6.90 9 -12 -2 34.60 8.30 -9 12 -2 42.00 17.20 -9 12 3 156.48 28.10 -9 -12 -3 153.78 21.70 9 -12 3 128.29 24.80 9 -12 3 155.38 18.60 9 12 -3 177.48 14.10 9 -12 3 204.38 15.20 -9 -12 -3 172.88 18.50 -9 -12 3 181.08 15.90 -9 12 -3 156.68 27.00 -9 -12 3 163.88 16.00 -9 -12 -4 25.20 11.90 9 -12 4 18.90 16.90 9 -12 4 38.20 7.20 -9 12 4 28.50 15.40 -9 12 4 42.40 11.80 9 12 -4 37.30 6.40 9 -12 4 36.60 15.80 -9 -12 4 48.90 11.50 9 12 -5 22.90 5.60 9 -12 5 9.80 6.30 9 -12 5 24.80 9.80 -9 12 5 5.10 12.40 -9 12 5 -0.90 12.40 9 12 -5 13.80 7.20 -9 -12 -5 2.40 13.30 -9 -12 5 20.90 13.00 9 -12 -5 26.80 8.10 -9 -12 5 8.40 11.50 9 12 5 10.90 13.30 9 -12 6 167.68 18.40 9 12 -6 154.88 12.60 9 12 -6 156.78 16.70 -9 -12 -6 164.28 26.70 -9 -12 6 172.68 23.80 9 -12 -6 218.58 24.90 9 12 6 151.58 26.40 -9 12 -6 142.89 20.30 -9 -12 -7 103.59 18.90 9 -12 7 126.99 18.00 9 12 -7 101.09 13.60 9 12 -7 95.69 10.10 9 -12 -7 132.69 18.90 -9 -12 7 125.39 19.10 9 12 -8 148.99 9.00 -9 -12 -8 167.58 26.80 9 12 -8 144.09 20.70 9 12 -8 144.29 11.30 9 -12 8 137.49 20.30 -9 -12 8 127.79 25.80 -9 12 -8 172.78 17.80 9 -12 -8 130.89 17.90 -9 -12 8 144.19 11.80 9 -12 -8 140.59 21.30 9 -12 9 5.30 11.30 9 12 -9 -0.90 11.90 -9 -12 -9 21.30 17.00 9 -12 -9 2.80 9.10 -9 -12 9 14.70 25.80 9 -12 -9 0.30 14.50 -9 12 -9 11.30 10.80 -9 -12 -10 130.69 23.50 9 -12 10 100.89 23.10 9 -12 10 110.79 19.20 9 -12 -10 100.39 14.80 -9 12 -10 105.69 15.50 -9 -12 10 175.68 36.10 9 -12 -10 119.29 21.70 -10 -12 0 -1.40 12.90 -10 -12 -1 151.18 17.00 -10 -12 -1 128.49 21.60 -10 -12 1 145.09 21.70 10 12 -2 16.60 5.70 -10 -12 -2 7.70 7.90 10 -12 2 21.70 10.30 -10 12 2 26.60 19.40 -10 -12 -2 25.70 11.90 10 -12 -2 25.00 10.00 -10 12 3 -14.80 17.80 -10 -12 -3 6.00 9.30 10 -12 3 -7.10 5.80 -10 -12 -3 6.30 12.60 10 12 -3 3.20 4.80 -10 -12 -3 13.00 10.40 -10 12 3 -0.90 9.80 10 -12 3 -23.60 14.40 -10 -12 3 5.40 7.40 -10 -12 3 -3.40 8.10 -10 12 4 7.30 17.40 -10 12 4 52.49 12.90 10 12 -4 35.70 5.90 10 -12 4 43.10 19.80 10 -12 4 35.40 7.40 10 -12 4 33.20 10.80 -10 -12 -4 16.60 12.90 -10 -12 4 38.60 12.20 -10 -12 4 46.60 14.50 10 12 4 28.80 15.10 10 12 -5 362.76 21.00 10 -12 5 401.36 27.20 -10 -12 -5 342.37 32.40 10 -12 5 374.46 24.00 -10 -12 -5 346.47 41.10 10 -12 -5 362.76 26.60 10 -12 -5 352.36 23.40 -10 -12 5 297.77 30.10 -10 -12 5 384.66 32.80 10 12 5 326.57 35.80 10 -12 6 24.90 11.70 10 12 -6 31.90 5.10 -10 -12 -6 51.99 18.20 -10 -12 6 24.30 14.60 10 12 6 4.70 16.70 10 -12 -6 31.70 9.60 10 -12 7 -16.00 11.70 -10 -12 7 30.00 21.20 10 -12 -7 30.80 14.00 -10 -12 7 15.00 14.60 10 12 7 10.40 19.30 10 -12 8 32.00 12.30 -10 -12 -8 -6.40 16.90 10 -12 -8 22.60 14.70 -10 -12 8 -13.70 16.10 -10 -12 8 -8.90 21.70 10 12 8 19.00 24.50 -10 12 -8 8.00 9.20 -10 -12 -9 334.07 39.30 10 -12 9 334.17 29.40 10 -12 -9 328.97 26.30 -10 -12 9 453.45 57.29 -10 12 -9 329.47 27.30 10 -12 -9 324.37 37.20 10 -12 10 -45.80 17.20 -10 -12 -10 1.80 20.80 -10 -12 10 24.10 33.20 -10 12 -10 3.20 12.60 10 -12 -10 6.70 10.40 11 -12 0 1.50 6.90 -11 -12 0 2.70 14.70 -11 -12 -1 13.50 7.20 -11 -12 -1 -4.40 13.60 11 12 -1 13.50 10.50 -11 -12 1 15.90 14.40 11 -12 -1 -0.70 6.90 -11 12 2 40.40 11.30 -11 -12 -2 56.49 10.50 11 -12 2 40.00 11.30 11 -12 2 35.90 7.90 -11 -12 -2 30.00 14.80 11 12 -2 28.10 5.90 -11 -12 2 26.40 13.20 -11 -12 2 43.60 8.00 -11 12 -2 36.00 12.20 -11 -12 -3 20.00 9.60 11 -12 3 -8.50 15.10 11 -12 3 44.50 8.60 -11 -12 -3 37.40 14.40 11 12 -3 43.10 7.40 -11 -12 -3 60.19 16.30 -11 12 3 37.40 21.40 -11 12 3 50.99 12.90 -11 -12 3 44.10 9.30 11 -12 -3 40.80 10.30 -11 -12 3 4.90 13.50 11 -12 4 50.59 11.10 11 12 -4 20.70 4.80 11 -12 4 8.60 6.80 11 -12 4 -0.50 21.00 -11 -12 4 9.40 13.80 11 12 4 23.60 16.00 11 -12 -4 -3.30 12.60 11 12 -5 7.20 3.70 11 -12 5 -1.40 10.10 11 12 5 3.40 18.20 -11 -12 5 4.00 14.60 11 -12 -5 10.00 7.80 11 12 -6 241.38 15.10 11 -12 6 227.08 23.20 -11 -12 -6 257.77 33.20 11 -12 -6 266.87 25.80 11 12 6 206.88 41.90 -11 -12 -7 191.28 30.00 11 -12 7 182.58 23.60 11 12 7 157.38 27.30 -11 -12 7 230.28 41.90 -11 -12 7 169.28 30.60 11 -12 -7 160.08 22.30 -11 -12 -8 243.08 35.80 11 -12 8 343.17 28.60 11 12 8 386.76 44.80 -11 12 -8 303.37 27.60 -11 -12 8 333.77 51.29 -11 -12 8 237.08 35.30 11 -12 9 78.99 16.80 -11 -12 -9 71.19 22.50 11 12 9 108.79 27.70 -11 -12 9 122.19 30.50 -11 12 -9 66.59 14.10 12 -12 0 117.09 14.10 -12 -12 0 97.59 20.10 12 12 -1 38.90 11.80 12 -12 1 27.30 7.80 -12 -12 1 29.40 16.90 -12 -12 1 44.20 16.50 12 12 -2 106.19 10.40 12 -12 2 75.09 13.70 12 -12 2 138.89 25.50 -12 -12 -2 118.69 19.00 -12 12 -2 125.09 17.60 12 -12 -2 126.69 15.10 -12 -12 2 107.39 20.40 12 12 -3 2.90 4.70 12 -12 3 1.70 6.80 -12 -12 -3 -11.30 14.40 12 -12 3 19.50 11.00 12 -12 -3 9.60 7.70 -12 -12 3 -21.10 13.30 12 12 -4 -0.80 3.80 12 -12 4 -3.50 7.50 12 -12 4 -21.50 10.20 -12 -12 -4 14.70 16.90 12 12 4 12.60 17.60 12 -12 -4 6.00 9.10 -12 -12 4 -3.80 14.20 12 12 -5 0.90 3.40 12 -12 5 -24.50 10.40 12 12 5 17.50 20.40 -12 -12 5 13.60 20.80 -12 -12 5 -22.50 14.90 12 -12 6 314.37 26.40 -12 -12 6 331.17 37.00 -12 -12 6 336.77 43.90 12 12 6 329.17 42.30 12 -12 -6 286.47 25.00 -12 -12 -7 -0.60 17.20 12 -12 7 -2.90 15.50 -12 -12 7 5.60 23.70 12 12 7 67.29 23.90 -12 -12 7 3.20 17.70 -12 -12 -8 28.10 19.00 12 12 8 99.79 28.50 -12 -12 8 69.39 22.40 -12 -12 8 54.89 29.40 -12 -12 -9 17.70 22.90 -12 -12 9 -15.70 31.40 12 12 9 68.69 31.00 13 -12 0 -14.40 6.90 13 12 -1 -2.30 5.40 13 -12 1 -4.10 7.50 -13 -12 1 9.20 14.90 13 -12 -1 13.50 9.60 -13 -12 1 7.30 6.30 13 -12 -1 -6.10 7.20 -13 -12 -2 -2.50 24.20 13 12 -2 5.00 4.80 -13 -12 2 5.90 15.10 13 -12 -2 6.70 8.00 -13 12 -2 -1.30 15.00 13 12 -3 9.20 4.40 13 -12 3 20.30 8.70 -13 -12 -3 34.40 16.20 13 -12 -3 17.50 9.80 -13 -12 3 2.30 15.70 -13 -12 -4 74.79 19.40 13 12 -4 70.29 7.90 13 -12 4 92.49 14.10 13 12 4 101.89 24.60 -13 -12 4 97.79 21.40 13 -12 -4 84.19 12.60 13 12 -5 31.20 5.50 13 -12 5 35.60 12.50 -13 -12 5 26.40 26.40 -13 -12 5 29.90 18.40 -13 12 -5 19.80 14.70 13 12 5 44.20 24.20 -13 -12 -6 3.00 17.00 13 -12 -6 5.20 10.90 13 12 6 -18.20 22.60 -13 -12 6 -1.50 24.70 -13 12 -6 11.40 14.40 -13 -12 6 -20.90 17.70 -13 -12 -7 162.48 27.40 -13 -12 7 200.68 29.20 13 12 7 267.37 46.80 -13 -12 7 197.98 37.20 -13 12 -7 142.79 21.90 -13 -12 -8 116.49 24.50 -13 12 -8 190.98 32.40 13 12 8 144.19 32.90 -13 -12 8 101.79 25.80 -13 -12 8 105.29 34.10 -14 -12 0 10.30 15.90 14 -12 0 34.90 11.10 14 -12 0 19.20 9.20 14 -12 1 -10.60 8.30 14 -12 -1 -2.80 7.60 14 -12 -1 4.70 10.20 -14 -12 1 -1.60 16.70 -14 -12 -2 -27.80 14.40 14 -12 2 1.60 9.10 14 -12 -2 11.50 8.50 -14 12 -2 36.60 15.10 -14 -12 2 -4.00 16.70 14 -12 -2 4.30 15.20 14 -12 3 30.30 9.50 14 12 -3 37.60 5.80 14 -12 -3 20.00 12.00 -14 12 -3 40.80 15.00 14 12 3 29.60 22.40 14 -12 -3 32.60 9.60 -14 -12 3 7.60 17.90 14 12 -4 41.60 6.90 14 -12 4 19.70 10.40 -14 -12 4 17.60 19.30 -14 12 -4 55.19 17.30 14 12 4 78.79 24.70 14 -12 5 269.77 28.20 -14 12 -5 362.66 34.00 -14 -12 5 256.07 41.00 -14 -12 5 298.87 39.40 14 12 5 282.07 47.30 -14 -12 -6 3.90 19.20 -14 -12 6 25.30 21.10 14 12 6 -20.80 27.20 -14 12 -6 -19.30 15.20 -14 -12 6 8.90 26.20 -14 -12 -7 35.10 20.40 -14 12 -7 17.90 17.40 -14 -12 7 8.20 32.80 14 12 7 98.29 30.90 -14 -12 7 -13.10 24.00 15 -12 0 27.10 10.20 -15 12 0 -9.10 15.00 -15 -12 0 -17.40 19.10 -15 12 1 22.60 16.30 15 -12 1 -7.00 9.40 15 -12 -1 -0.40 9.20 -15 -12 1 -38.20 17.60 -15 12 -1 6.60 15.20 15 -12 2 189.38 19.60 15 -12 -2 147.99 24.40 15 -12 -2 147.09 20.00 -15 12 -2 169.28 22.80 -15 -12 2 140.79 27.10 15 -12 3 120.69 19.20 -15 12 -3 170.28 29.20 -15 -12 3 173.48 27.60 15 -12 -3 196.48 24.60 15 12 3 137.69 31.60 15 -12 4 27.60 12.30 15 12 -4 68.39 8.30 -15 12 -4 60.49 17.80 -15 -12 4 63.39 22.40 15 12 4 83.09 28.30 15 -12 5 97.79 15.20 -15 12 -5 106.49 20.30 -15 -12 5 107.29 25.20 15 12 5 79.89 31.40 -15 -12 6 70.29 35.50 -15 12 -6 74.79 19.60 15 12 6 68.09 31.60 -15 -12 6 158.88 27.50 16 -12 0 32.00 11.30 -16 12 0 44.10 18.30 16 -12 1 30.00 11.80 -16 12 1 42.80 19.20 -16 12 -1 49.40 19.70 16 -12 -1 60.39 15.90 -16 12 2 38.10 19.30 16 -12 2 41.30 12.80 -16 12 -2 88.29 19.40 -16 -12 2 123.89 41.40 16 -12 -2 5.00 16.30 16 -12 3 38.20 13.30 16 -12 -3 40.70 16.00 -16 12 -3 44.20 17.90 16 -12 4 51.59 14.70 -16 12 -4 61.09 19.90 16 -12 5 4.10 15.00 16 12 5 -31.10 30.80 -16 -12 5 54.69 25.60 -16 -12 5 -5.10 33.80 -16 12 -5 -13.20 17.80 -17 12 0 10.00 18.80 17 -12 0 -16.60 16.60 17 -12 1 35.80 12.70 -17 12 1 -10.80 20.50 -17 12 -1 30.40 19.80 17 -12 -1 39.50 18.20 17 -12 2 5.90 13.60 -17 12 2 27.80 20.30 -17 12 -2 10.90 19.50 17 -12 -2 40.70 18.10 17 -12 3 100.29 17.90 -17 12 -3 135.79 24.70 17 -12 -3 113.69 21.20 0 -13 0 -1.00 8.90 0 13 0 -9.30 10.50 0 -13 0 -5.10 7.20 0 13 1 54.99 13.40 0 -13 1 89.49 12.10 0 -13 -1 93.39 15.50 0 -13 -1 81.79 14.20 0 13 -1 82.29 12.90 0 -13 1 72.59 12.20 0 -13 2 7.20 8.40 0 -13 -2 -8.90 7.80 0 -13 -2 3.90 7.30 0 -13 -2 3.50 7.80 0 13 -2 -0.20 9.20 0 -13 2 -8.30 9.30 0 13 -2 -6.60 11.70 0 13 -2 -7.60 5.40 0 -13 -3 41.80 12.80 0 13 3 39.80 12.90 0 13 -3 42.20 10.10 0 -13 3 13.70 9.70 0 -13 -3 41.80 9.80 0 -13 -3 42.90 9.30 0 -13 3 29.80 10.20 0 -13 4 -0.90 6.40 0 -13 -4 -8.50 8.30 0 -13 4 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20.30 7 -13 -8 84.29 13.80 7 13 8 82.29 24.20 7 13 8 117.09 18.40 -7 13 -8 122.89 20.90 -7 -13 8 79.19 25.00 7 13 -9 -6.60 9.70 7 13 -9 -2.40 9.00 7 -13 9 -22.00 11.70 7 13 9 24.20 13.00 -7 -13 9 -12.10 23.30 -7 13 -9 9.00 9.30 7 -13 -9 -8.20 14.50 -7 -13 9 8.80 6.30 7 -13 10 79.49 14.40 -7 -13 -10 114.19 22.50 7 13 -10 68.39 15.00 7 -13 -10 82.79 20.70 -7 13 -10 103.59 14.00 -7 -13 10 43.90 27.50 7 -13 -10 68.99 13.40 -7 -13 -11 294.97 36.10 7 -13 11 356.06 40.90 7 -13 11 248.68 29.20 -7 -13 11 299.97 54.79 7 -13 -11 247.98 26.10 7 -13 -11 212.88 36.50 -7 -13 11 270.57 18.20 -7 13 -11 247.58 25.20 8 -13 0 30.90 19.40 -8 -13 0 39.00 12.90 -8 -13 0 28.30 12.10 -8 13 0 45.00 10.60 -8 13 0 20.20 12.40 8 -13 1 276.37 36.50 -8 -13 -1 283.37 26.00 -8 13 1 286.97 34.70 -8 -13 -1 319.57 26.00 -8 -13 1 313.67 26.20 -8 -13 -2 3.30 9.10 -8 -13 -2 0.10 13.40 8 -13 2 -9.90 25.30 8 -13 2 17.00 6.20 -8 13 2 0.80 16.80 -8 13 -2 19.00 18.20 -8 -13 2 16.20 9.60 8 -13 -2 7.30 6.80 8 13 -3 -1.50 6.60 8 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18.10 10 -13 -5 4.30 7.10 -10 -13 5 18.00 15.30 10 -13 6 156.88 20.70 -10 -13 -6 140.59 22.20 10 13 -6 161.48 12.60 10 13 -6 147.49 17.70 -10 -13 6 186.58 30.70 10 13 6 178.18 33.60 -10 -13 6 171.98 29.00 10 -13 -6 182.28 19.40 -10 -13 -7 0.70 14.80 10 13 -7 -0.90 4.70 10 -13 7 -17.40 12.10 -10 13 -7 14.60 13.50 -10 -13 7 45.00 22.20 -10 -13 7 -10.50 16.50 10 -13 -7 14.70 9.10 10 13 7 3.10 19.30 -10 -13 -8 131.39 23.80 10 -13 8 135.59 26.80 -10 -13 8 124.29 12.00 10 -13 -8 162.08 22.40 -10 -13 8 172.38 33.10 -10 13 -8 166.18 19.90 -10 -13 -9 13.80 20.30 -10 13 -9 6.30 12.10 -10 -13 9 16.80 30.40 10 -13 -9 23.10 26.70 11 -13 0 -5.60 7.10 -11 -13 0 -0.30 16.10 -11 -13 -1 73.99 18.10 11 13 -1 121.39 19.80 11 -13 1 121.89 14.90 11 -13 -1 83.99 14.40 -11 -13 1 113.89 18.50 -11 13 -1 123.79 18.30 11 13 -2 39.20 7.30 11 -13 2 40.50 12.10 11 -13 2 24.60 7.80 -11 -13 -2 38.10 18.90 -11 -13 -2 43.80 10.30 -11 -13 2 54.09 9.30 11 -13 -2 39.00 9.40 11 -13 3 118.49 20.30 11 13 -3 141.59 12.50 -11 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3.90 14.70 12 13 2 -21.80 16.70 12 -13 -2 9.60 7.90 12 -13 -2 -2.00 8.10 12 -13 3 176.38 25.20 12 -13 3 137.29 16.10 12 13 -3 151.38 12.20 -12 -13 3 154.48 23.50 12 -13 -3 149.88 16.90 -12 -13 -4 85.79 19.80 12 -13 4 79.99 11.60 12 13 -4 51.39 6.90 12 13 4 41.80 21.80 -12 -13 4 103.29 21.60 12 13 -5 446.76 23.40 -12 -13 5 405.66 41.30 12 13 5 412.36 47.10 -12 -13 5 354.36 53.09 12 -13 -6 9.70 8.90 -12 -13 6 -11.40 27.20 -12 -13 6 -3.00 17.80 12 13 6 58.69 23.60 -12 -13 -7 -24.30 17.60 -12 -13 7 77.69 27.50 -12 -13 7 15.70 19.80 12 13 7 -5.80 24.10 -12 -13 -8 14.40 20.40 12 13 8 -36.10 27.30 -12 -13 8 54.29 23.30 -12 -13 8 18.60 35.60 13 -13 0 -17.60 7.50 13 -13 0 4.00 8.80 13 13 0 -3.80 27.40 13 -13 1 -9.50 7.80 13 13 1 -2.10 24.80 13 -13 -1 -0.40 9.10 13 -13 -1 -4.20 8.30 -13 -13 1 14.10 16.50 13 -13 2 269.37 20.90 -13 -13 2 218.98 34.10 13 13 2 243.88 37.40 13 -13 -2 233.58 21.30 13 -13 -2 218.88 30.90 -13 -13 -3 21.50 16.50 13 -13 3 5.30 9.50 13 13 -3 26.90 6.50 -13 -13 3 4.30 16.60 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115.69 26.50 14 -13 5 25.00 11.50 -14 13 -5 35.90 17.40 14 13 5 -5.00 26.90 -14 -13 5 9.40 23.60 -14 13 -6 51.19 18.50 14 13 6 130.69 31.20 -14 -13 6 42.20 30.80 -14 -13 6 72.29 24.10 -14 -13 -7 12.20 22.00 -14 -13 7 20.20 32.90 -14 -13 7 27.10 24.90 14 13 7 43.50 43.90 15 -13 0 -11.10 12.80 15 -13 0 1.90 10.70 15 -13 1 -14.00 10.40 15 -13 -1 -4.20 12.20 -15 -13 1 -14.50 19.50 15 -13 -1 -1.20 10.40 15 -13 2 220.38 21.30 15 -13 -2 145.99 25.80 -15 -13 2 174.78 29.90 15 -13 3 7.00 11.40 -15 13 -3 -10.50 16.50 15 -13 -3 23.70 14.20 15 -13 4 23.60 12.20 -15 13 -4 16.30 17.40 -15 -13 4 19.70 23.90 15 13 4 33.70 29.80 15 13 -5 10.40 4.70 15 -13 5 -18.40 13.20 -15 13 -5 23.30 17.70 15 13 5 9.80 31.30 -15 -13 5 -28.70 23.90 15 13 6 93.19 34.40 -15 13 -6 17.10 19.80 -15 -13 6 -20.40 25.10 -15 -13 6 -61.09 31.70 -16 13 0 26.00 18.80 16 -13 0 17.20 11.90 16 -13 1 59.99 13.00 16 -13 -1 71.49 16.70 -16 13 -1 49.00 19.70 -16 -13 2 -42.00 24.10 16 -13 -2 36.90 12.90 16 -13 -2 2.10 16.50 -16 13 -2 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38.30 1 22 -2 328.17 28.90 -1 22 2 322.87 40.00 1 22 2 328.47 30.00 1 -22 -2 320.87 38.10 -1 22 -2 363.06 37.00 -1 -22 2 411.56 39.50 -1 22 -2 331.57 31.00 1 -22 3 98.89 21.80 1 22 -3 77.59 20.30 1 22 -3 126.89 21.60 -1 -22 -3 97.09 24.20 -1 -22 3 97.09 22.60 1 -22 -3 107.39 25.50 -1 22 -3 100.79 16.70 1 22 3 112.19 17.70 -1 22 -3 84.89 20.60 -1 22 4 21.80 16.80 1 22 -4 22.30 17.00 1 -22 4 21.10 18.80 1 22 -4 17.10 13.40 -1 22 -4 7.90 16.60 1 22 4 1.10 14.10 -1 -22 4 -8.40 19.80 -1 22 -4 17.80 14.00 1 -22 5 106.19 23.20 1 22 -5 57.19 17.80 -1 22 5 81.79 20.70 1 22 -5 59.49 16.10 -1 22 -5 60.09 15.90 -1 22 -5 37.20 18.20 -1 -22 5 29.60 21.60 1 22 5 102.99 26.90 1 22 -6 253.27 31.60 -1 22 6 211.08 28.60 1 22 -6 283.37 31.30 -1 22 -6 280.17 32.30 -2 22 0 -2.80 18.60 2 22 0 31.60 11.30 2 -22 0 -15.90 16.50 -2 22 0 4.10 14.00 2 -22 0 -8.80 17.10 -2 -22 0 -2.80 16.90 2 22 -1 96.19 20.20 -2 -22 -1 173.08 30.00 -2 -22 -1 158.78 27.10 2 -22 1 169.08 25.30 -2 22 1 210.88 29.80 2 22 -1 155.18 21.20 -2 22 -1 211.48 33.30 -2 22 -1 165.48 20.70 2 22 1 120.99 20.30 2 -22 -1 181.08 26.00 2 -22 -1 124.29 27.60 -2 -22 1 166.88 25.80 -2 -22 -2 -8.50 17.00 2 22 -2 3.60 15.30 -2 -22 -2 -14.30 21.00 -2 22 2 -33.60 14.90 2 -22 2 -23.70 16.90 2 22 -2 11.70 11.00 2 22 2 -5.20 12.70 -2 22 -2 -9.60 13.20 2 -22 -2 12.90 16.60 -2 -22 2 -14.80 17.40 -2 22 -2 -1.60 16.30 2 22 -3 173.28 29.90 2 22 -3 158.48 22.50 2 -22 3 171.38 25.20 -2 -22 -3 156.28 30.70 -2 22 3 246.98 32.60 -2 22 -3 155.58 26.10 -2 -22 3 110.39 23.60 -2 22 -3 139.89 22.00 2 -22 4 0.60 18.50 -2 22 4 8.20 17.00 2 22 -4 1.60 16.00 2 22 -4 -4.50 12.60 -2 22 -4 6.80 14.00 -2 22 -4 -38.80 16.00 -2 -22 4 11.80 20.30 2 22 -5 354.16 34.40 -2 22 5 398.16 40.60 2 -22 5 321.47 40.40 2 22 -5 374.46 32.50 -2 22 -5 374.16 36.70 -2 -22 5 348.07 42.80 -2 22 -5 349.07 44.30 2 22 -6 -30.10 15.30 -2 22 6 24.70 20.90 2 22 -6 4.10 14.70 -2 -22 6 16.30 28.20 -2 22 -6 2.80 16.50 3 -22 0 -3.30 16.70 -3 22 0 4.60 14.50 -3 -22 0 -14.90 18.40 3 -22 0 2.90 16.60 3 22 -1 101.79 20.10 -3 -22 -1 102.89 25.70 -3 22 1 99.89 18.80 -3 -22 -1 203.48 37.10 3 22 -1 121.19 17.60 3 -22 1 81.19 21.10 3 -22 -1 110.69 23.10 3 -22 -1 103.69 36.20 -3 22 -1 127.19 22.70 -3 22 -1 89.49 18.70 -3 -22 1 121.59 25.80 -3 22 2 237.08 32.20 -3 -22 -2 328.87 43.30 3 22 -2 229.28 23.80 3 22 -2 212.68 32.90 3 -22 2 348.97 35.90 3 -22 -2 315.27 34.30 -3 22 -2 256.67 35.40 -3 -22 2 226.68 38.50 -3 22 -2 206.88 29.10 3 -22 3 221.78 35.30 3 22 -3 204.58 24.10 -3 22 3 226.18 32.30 3 22 -3 219.08 31.10 -3 -22 -3 188.88 30.90 -3 22 -3 204.28 32.20 -3 -22 3 240.18 38.50 3 22 -4 94.19 19.50 -3 -22 -4 74.09 25.20 3 -22 4 93.99 20.70 -3 22 4 84.59 19.90 -3 22 -4 43.40 19.50 -3 -22 4 52.29 22.60 -3 22 -4 78.59 21.40 3 22 -5 59.89 14.20 3 -22 5 37.10 19.20 -3 22 5 61.09 22.70 3 22 -5 25.70 16.90 -3 -22 5 48.60 22.80 -3 22 -5 51.89 18.80 -3 22 6 246.08 31.30 3 22 -6 230.78 29.90 3 22 -6 287.27 36.70 -3 22 -6 307.37 34.30 -3 -22 6 226.38 32.20 -4 22 0 273.97 48.40 4 -22 0 339.27 36.40 -4 -22 0 336.07 40.20 4 -22 0 328.67 38.90 -4 22 1 -16.30 15.40 4 -22 1 -15.40 16.10 -4 -22 1 26.10 18.40 4 -22 -1 7.10 19.50 4 -22 -1 22.80 20.90 4 22 -2 1.10 15.90 -4 22 2 13.70 16.40 -4 -22 -2 28.00 23.60 4 -22 2 36.20 17.00 -4 22 -2 28.60 18.70 4 -22 -2 -13.10 16.00 -4 -22 2 11.40 18.60 4 -22 3 -4.30 17.70 -4 22 3 15.40 17.60 4 22 -3 -7.70 15.30 -4 -22 -3 -7.80 23.60 4 -22 -3 4.50 23.50 -4 22 -3 -0.20 17.80 -4 -22 3 36.20 20.60 4 22 -4 316.97 35.00 -4 22 4 310.07 40.50 4 22 -4 310.37 29.90 -4 -22 -4 289.07 46.60 4 -22 4 282.97 37.30 -4 22 -4 363.76 38.30 -4 -22 4 431.96 42.00 4 22 -5 -6.00 16.20 4 -22 5 0.00 18.00 -4 22 5 39.10 21.30 4 22 -5 18.60 13.40 -4 22 -5 11.70 16.90 -4 -22 5 16.20 23.40 5 -22 0 -15.40 16.70 5 -22 0 -4.10 16.40 5 -22 1 180.78 31.10 -5 -22 1 239.48 38.40 5 -22 -1 144.89 24.20 5 22 -2 96.99 19.50 -5 -22 -2 119.99 32.00 -5 22 2 29.60 29.80 5 -22 2 106.09 21.70 5 -22 -2 105.99 20.60 5 -22 -2 60.89 18.20 -5 -22 2 208.88 37.10 -5 22 -2 154.98 23.50 -5 22 3 52.59 19.80 -5 -22 -3 43.30 25.30 5 -22 3 47.30 19.40 5 22 -3 36.90 17.10 -5 22 -3 74.19 20.30 -5 -22 3 31.70 22.20 5 -22 4 34.90 17.20 5 22 -4 27.50 17.10 -5 -22 -4 -4.20 24.80 -5 -22 4 7.80 22.40 -5 22 -4 15.20 18.10 5 -22 5 32.40 18.40 -5 -22 -5 17.10 32.60 -5 22 -5 27.10 19.10 -5 -22 5 71.89 24.10 6 -22 0 14.70 15.90 6 -22 0 20.70 17.90 6 -22 1 273.47 32.40 -6 -22 1 247.38 40.50 6 -22 -1 253.07 34.10 6 -22 2 15.70 15.90 -6 22 -2 52.09 20.20 -6 -22 2 -5.00 19.90 6 -22 -2 4.10 16.60 -6 -22 -3 127.49 32.00 6 22 -3 131.49 22.60 6 -22 3 189.98 30.20 -6 22 -3 105.79 22.70 -6 -22 3 159.78 28.00 6 -22 4 -5.70 16.80 -6 -22 -4 -17.00 28.80 -6 -22 4 4.10 22.60 -6 22 -4 38.30 19.70 7 -22 0 25.40 18.10 7 -22 0 -30.40 15.70 -7 -22 0 17.90 20.20 7 -22 1 70.89 19.70 7 -22 1 101.79 22.10 7 -22 -1 62.89 19.10 -7 -22 1 57.29 22.80 7 -22 -1 80.29 19.70 7 -22 2 298.67 33.10 -7 -22 2 324.57 44.20 -7 -22 -3 80.19 32.00 7 -22 3 81.59 18.40 7 22 -3 76.49 18.50 -7 22 -3 41.60 26.90 -7 -22 3 84.79 25.20 -7 -22 -4 40.70 32.80 7 -22 4 21.50 17.20 -7 -22 4 10.90 24.20 -7 22 -4 6.30 19.90 8 -22 0 544.35 46.60 8 -22 0 582.64 44.70 8 -22 1 5.90 15.60 8 -22 1 -15.00 18.00 8 -22 -1 -8.20 14.90 -8 -22 1 3.60 21.90 8 -22 -1 30.80 16.90 8 -22 2 8.60 16.40 -8 -22 2 32.90 22.50 8 -22 3 -27.20 16.40 -8 -22 3 -12.20 23.50 9 -22 0 -3.90 16.30 9 -22 0 -3.20 18.60 9 -22 1 111.79 20.20 9 -22 1 180.08 32.60 9 -22 -1 97.79 20.80 -9 -22 1 109.29 28.00 0 -23 0 -40.10 19.50 0 23 0 -16.50 19.40 0 23 0 8.30 17.50 0 -23 -1 321.67 45.30 0 23 -1 256.57 37.80 0 23 -1 318.87 31.20 0 -23 1 327.57 42.30 0 23 1 290.47 39.00 0 -23 -1 316.27 46.60 0 -23 2 1.00 21.10 0 23 -2 -16.30 13.00 0 -23 -2 -6.20 21.60 0 23 2 -13.40 22.30 0 23 -2 -7.30 19.40 0 23 -3 448.86 43.60 0 -23 3 453.05 47.80 0 23 -3 469.85 37.10 0 23 3 516.45 54.99 0 23 4 18.60 17.50 0 -23 4 11.00 21.50 0 23 -4 5.70 18.00 0 23 -4 -1.00 14.60 0 23 -5 281.07 31.10 0 23 -5 192.18 27.40 0 -23 5 295.47 40.40 -1 -23 0 2.90 21.50 -1 23 0 4.30 14.20 -1 23 0 0.20 19.30 1 23 0 7.80 18.30 1 23 0 27.40 13.90 1 -23 0 -8.40 19.80 -1 -23 -1 234.08 35.70 1 23 -1 283.37 28.20 1 23 -1 261.17 37.40 -1 23 1 200.98 37.60 -1 -23 -1 278.57 39.30 1 -23 1 284.27 39.60 -1 23 1 328.67 32.40 -1 23 -1 314.37 31.40 -1 -23 1 326.27 39.70 1 -23 -1 293.87 40.70 1 23 1 293.57 28.30 -1 23 -1 243.08 37.80 1 23 -2 276.17 38.70 -1 -23 -2 323.37 48.60 1 23 -2 355.46 30.70 -1 23 2 351.26 37.20 1 -23 2 402.96 42.30 -1 23 2 353.46 41.40 -1 23 -2 341.97 33.60 -1 23 -2 286.57 40.30 1 23 2 369.06 36.70 -1 -23 2 424.96 43.90 1 -23 -2 368.16 43.50 1 -23 3 103.59 24.10 -1 -23 -3 228.68 41.40 -1 23 3 114.19 21.70 1 23 -3 126.79 17.90 1 23 -3 85.49 22.10 1 23 3 148.39 25.90 -1 23 -3 126.49 19.60 -1 23 -3 115.09 23.70 -1 -23 3 140.09 26.20 -1 23 4 7.40 18.00 1 23 -4 37.60 19.00 1 23 -4 -21.60 13.90 1 -23 4 -1.10 20.20 -1 -23 4 -14.80 21.80 -1 23 -4 1.40 18.50 -1 23 -4 36.70 14.50 1 23 -5 220.18 34.30 -1 23 5 234.98 36.60 1 -23 5 228.68 30.70 1 23 -5 220.88 30.10 -1 23 -5 186.38 29.70 -1 23 -5 177.38 26.00 -1 -23 5 194.38 31.30 2 -23 0 682.93 52.89 2 23 0 725.83 45.50 2 -23 0 582.54 50.89 -2 23 0 543.25 50.19 2 23 0 549.35 49.60 -2 23 0 628.74 45.80 -2 23 1 51.39 21.30 2 23 -1 7.80 12.50 2 23 -1 51.09 19.60 -2 23 1 23.20 17.30 -2 -23 -1 74.39 21.80 -2 -23 -1 68.29 26.70 2 -23 1 23.00 19.70 -2 23 -1 37.00 15.50 -2 23 -1 38.70 21.50 -2 -23 1 36.70 20.30 2 -23 -1 35.90 20.00 2 -23 2 6.40 19.60 2 23 -2 35.40 18.00 -2 23 2 15.70 29.40 -2 23 2 -17.90 16.50 2 23 -2 22.10 12.40 -2 -23 -2 34.20 25.60 2 -23 -2 -31.10 17.70 -2 -23 2 12.60 22.50 -2 23 -2 -1.20 14.90 -2 23 -2 -13.00 19.30 -2 -23 -3 -33.10 23.40 2 -23 3 10.90 21.00 2 23 -3 -19.20 17.20 -2 23 3 -0.60 18.50 2 23 -3 14.50 13.40 -2 23 -3 30.30 19.90 -2 23 -3 -5.50 15.10 -2 -23 3 10.50 19.80 2 23 -4 380.16 35.20 2 23 -4 376.56 41.10 -2 23 4 467.05 42.60 2 -23 4 482.45 43.60 -2 23 -4 404.96 53.19 -2 23 -4 377.96 44.30 -2 -23 4 482.45 47.30 -2 23 5 -33.20 19.80 2 23 -5 50.79 18.60 2 -23 5 37.90 23.40 2 23 -5 -30.80 14.70 -2 23 -5 16.20 19.80 -2 -23 5 -24.70 23.20 -2 23 -5 -19.10 15.40 3 -23 0 -3.90 19.40 -3 23 0 2.70 16.50 3 -23 0 10.40 18.50 -3 23 0 14.50 19.30 3 -23 1 29.60 20.30 -3 23 1 99.79 20.40 -3 -23 -1 37.40 21.80 3 23 -1 59.19 19.10 -3 23 1 52.09 23.90 -3 23 -1 93.49 23.90 3 -23 -1 71.59 21.40 -3 23 -1 69.19 17.70 -3 -23 1 94.99 24.60 -3 23 2 367.66 40.40 -3 -23 -2 412.26 52.29 3 -23 2 393.26 43.10 3 23 -2 283.07 38.70 3 23 -2 331.57 29.70 -3 -23 2 424.06 46.00 -3 23 -2 436.56 37.30 3 -23 -2 413.66 44.00 -3 23 -2 333.47 42.30 3 -23 3 28.10 20.80 -3 -23 -3 29.90 26.60 3 23 -3 53.09 16.10 3 23 -3 89.89 20.00 -3 23 3 0.50 18.90 -3 -23 3 77.09 26.00 -3 23 -3 66.69 20.90 3 23 -4 12.70 17.60 3 -23 4 -8.00 19.10 -3 -23 -4 -27.70 24.40 -3 23 4 20.70 18.90 3 23 -4 -7.30 13.10 -3 23 -4 -1.50 20.20 -3 -23 4 -47.80 21.40 4 -23 0 41.00 19.40 -4 23 0 47.90 27.90 4 -23 0 34.60 21.30 -4 23 0 35.20 22.10 -4 -23 -1 168.98 32.70 4 -23 1 287.47 35.00 -4 23 1 175.58 26.00 4 23 -1 189.98 27.10 4 -23 -1 201.68 27.90 -4 23 -1 213.78 28.50 -4 -23 1 227.78 39.00 -4 -23 -2 2.40 26.50 -4 23 2 23.30 19.60 4 23 -2 -22.50 17.70 4 -23 2 -13.30 17.30 4 -23 -2 63.09 20.80 -4 23 -2 -25.60 16.50 -4 -23 2 18.10 21.30 -4 23 -2 -26.20 18.90 4 -23 3 174.18 27.50 4 23 -3 180.08 32.70 -4 -23 -3 150.78 34.10 -4 23 3 228.08 27.30 -4 -23 3 229.98 41.50 -4 23 -3 191.08 27.60 4 -23 4 0.30 20.30 4 23 -4 16.80 18.20 -4 23 4 32.10 21.00 -4 -23 -4 15.50 35.60 -4 23 -4 67.29 22.00 -4 -23 4 1.30 28.20 -5 23 0 -3.40 19.70 5 -23 0 -26.20 17.80 5 -23 0 -35.90 18.90 5 -23 1 117.09 24.60 -5 23 1 169.98 31.90 5 -23 1 118.89 24.20 5 -23 -1 114.89 22.50 5 -23 -1 143.59 24.80 5 -23 2 317.57 39.50 -5 -23 -2 395.16 56.49 5 23 -2 405.76 38.80 -5 23 -2 357.86 42.30 5 -23 -2 363.36 38.30 -5 -23 2 457.45 46.60 5 23 -3 132.49 24.30 -5 -23 -3 194.58 35.70 5 -23 3 189.78 32.80 -5 -23 3 170.68 28.70 -5 23 -3 169.08 27.70 6 -23 0 877.11 59.29 6 -23 0 725.53 55.49 6 -23 1 20.60 20.20 6 -23 1 21.00 18.00 6 -23 -1 -0.60 18.40 6 -23 -1 33.40 19.20 6 -23 2 8.80 17.90 6 23 -2 31.80 18.80 -6 -23 -2 24.40 45.50 -6 -23 2 10.10 25.70 6 23 -3 34.40 25.30 -6 23 3 -19.30 23.00 -6 -23 -3 2.40 30.20 6 -23 3 45.20 19.00 -6 23 -3 8.80 24.00 -6 -23 3 37.30 25.60 7 -23 0 -2.20 20.00 7 -23 1 190.08 44.00 7 -23 1 144.79 25.30 7 -23 -1 188.68 32.40 -7 -23 1 163.48 30.30 7 -23 -1 146.09 29.10 0 24 0 854.51 65.19 0 24 0 866.81 56.59 0 -24 0 980.70 70.49 0 24 1 -21.10 14.40 0 24 -1 18.60 15.30 0 -24 -1 43.00 24.00 0 24 1 -26.80 21.40 0 -24 1 5.80 23.60 0 24 -1 -24.50 21.10 0 -24 2 84.39 25.40 0 24 -2 46.40 17.00 0 -24 -2 109.69 24.70 0 24 2 82.29 24.20 0 24 2 72.39 18.20 0 24 -2 78.79 23.50 0 24 -3 25.90 21.10 0 -24 3 -46.90 22.00 0 24 -3 22.20 16.00 -1 24 0 0.60 22.80 1 24 0 -12.70 22.00 -1 24 0 -40.50 15.40 1 24 0 -0.40 15.00 -1 -24 0 83.59 28.50 1 -24 0 30.70 23.40 -1 -24 0 33.10 30.70 1 -24 1 131.19 25.70 1 24 -1 96.29 17.20 -1 24 1 126.89 20.30 -1 24 1 53.89 24.10 -1 -24 -1 126.29 29.10 1 24 -1 91.49 25.20 -1 24 -1 69.29 25.50 -1 -24 1 98.19 24.90 -1 24 -1 129.19 20.00 1 -24 -1 80.39 26.90 1 24 1 45.20 23.30 -1 24 2 251.27 35.00 -1 -24 -2 289.07 48.50 1 24 -2 163.28 21.30 1 -24 2 229.58 39.60 1 24 -2 145.19 25.60 -1 -24 2 153.28 28.70 -1 24 -2 169.98 29.10 -1 24 -2 190.28 30.40 1 -24 -2 211.58 30.50 1 24 -3 88.39 22.70 -1 24 3 89.09 21.90 -1 -24 -3 68.99 34.50 1 24 -3 31.10 16.00 1 -24 3 27.70 24.50 -1 24 -3 71.59 18.20 -1 -24 3 149.49 28.50 2 -24 0 38.20 22.70 -2 -24 0 12.20 22.00 -2 24 0 34.80 18.50 -2 24 0 -11.40 23.40 2 24 0 19.60 21.20 2 24 -1 183.78 27.90 -2 24 1 150.28 28.10 2 -24 1 153.88 27.50 -2 24 1 218.38 34.70 -2 -24 -1 194.88 35.90 -2 -24 1 269.37 40.40 2 -24 -1 154.98 31.30 -2 24 -1 204.78 31.50 2 -24 -1 152.18 27.60 -2 24 -1 151.18 28.10 -2 -24 -2 7.30 29.50 2 24 -2 -11.10 19.50 2 -24 2 12.20 21.60 -2 24 2 -17.30 19.20 2 -24 -2 0.70 20.50 -2 24 -2 13.80 17.20 -2 -24 2 22.70 23.40 -2 24 -2 2.00 21.50 2 -24 3 204.48 31.20 -2 24 3 219.88 28.00 2 24 -3 213.48 38.10 2 24 -3 208.98 28.20 -2 -24 3 207.48 31.90 -2 24 -3 155.48 26.30 -2 24 -3 182.88 24.60 -3 24 0 30.50 23.00 3 24 0 -8.90 23.00 -3 24 0 -5.30 17.50 -3 -24 0 52.59 24.30 3 -24 0 43.80 21.70 3 24 -1 113.39 25.50 -3 24 1 145.69 24.00 -3 -24 -1 141.89 34.80 3 -24 1 120.79 27.20 -3 -24 1 128.09 28.70 -3 24 -1 160.08 22.80 -3 24 -1 115.49 27.90 3 -24 -1 251.07 41.20 3 -24 -1 131.49 26.00 3 -24 2 283.57 42.40 3 24 -2 254.97 39.00 -3 -24 -2 441.16 56.09 -3 24 2 319.77 39.30 3 -24 -2 278.97 40.80 -3 -24 2 311.07 45.50 -3 24 -2 209.38 30.60 -3 24 -2 250.17 35.00 4 -24 0 347.47 47.50 -4 24 0 364.56 39.60 4 -24 0 365.06 43.90 -4 -24 0 260.37 36.40 4 24 -1 -3.70 20.10 -4 24 1 -5.70 19.40 4 -24 1 -39.60 18.90 4 -24 -1 -9.10 20.30 -4 -24 1 7.30 25.30 -4 24 -1 -18.30 18.40 4 -24 -1 32.30 23.10 -4 24 -1 1.40 23.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 10919 _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received' #===END data_be2190 _audit_creation_date 2016-02-09 _audit_creation_method ; Olex2 1.2 (compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C16 H37 B10 Cl O4 P2 Ru' _chemical_formula_sum 'C16 H37 B10 Cl O4 P2 Ru' _chemical_formula_weight 600.01 _chemical_absolute_configuration ad _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 '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 'orthorhombic' _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.9543(5) _cell_length_b 14.3559(6) _cell_length_c 16.4299(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2819.6(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9091 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.13 _cell_measurement_theta_min 2.48 _shelx_estimated_absorpt_T_max 0.871 _shelx_estimated_absorpt_T_min 0.810 _exptl_absorpt_coefficient_mu 0.786 _exptl_absorpt_correction_T_max 0.3335 _exptl_absorpt_correction_T_min 0.2983 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1067 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.8945. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 1224 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0828 _diffrn_reflns_av_unetI/netI 0.0273 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 102183 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 27.573 _diffrn_reflns_theta_max 27.573 _diffrn_reflns_theta_min 2.217 _diffrn_ambient_temperature 100(2) _diffrn_detector 'Bruker PHOTON-100 area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 QUEST' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.786 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 6048 _reflns_number_total 6532 _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 'Bruker APEXII v2014.9-0 (Bruker, 2014)' _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 'XT (Sheldrick, 2015)' _refine_diff_density_max 0.323 _refine_diff_density_min -0.348 _refine_diff_density_rms 0.057 _refine_ls_abs_structure_details ; Flack x determined using 2532 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.019(8) _refine_ls_extinction_coef 0.00084(11) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 352 _refine_ls_number_reflns 6532 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0279 _refine_ls_R_factor_gt 0.0222 _refine_ls_restrained_S_all 1.026 _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^)+(0.0145P)^2^+1.4857P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.0425 _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 Ternary CH refined with riding coordinates: C11(H11), C14(H14), C21(H21), C24(H24) 2.b Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B, H16C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A, H26B,H26C) ; _atom_sites_solution_hydrogens mixed _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 Ru1 Ru 0.27143(2) 0.14456(2) 0.31281(2) 0.00992(5) Uani 1 1 d . . . . . Cl1 Cl 0.41721(6) 0.26398(5) 0.32138(5) 0.01995(15) Uani 1 1 d . . . . . P1 P 0.37537(6) 0.05113(5) 0.22081(5) 0.01378(15) Uani 1 1 d . . . . . P2 P 0.12476(7) 0.25113(6) 0.33696(4) 0.01350(16) Uani 1 1 d . . . . . O1 O 0.31814(18) 0.05862(14) 0.12688(12) 0.0164(4) Uani 1 1 d . . . . . O2 O 0.05503(16) 0.27288(14) 0.25032(12) 0.0167(4) Uani 1 1 d . . . . . O3 O 0.10923(17) -0.01174(14) 0.32309(13) 0.0214(5) Uani 1 1 d . . . . . O4 O 0.3617(2) 0.10597(16) 0.48609(14) 0.0340(6) Uani 1 1 d . . . . . C1 C 0.2547(2) 0.1382(2) 0.11179(15) 0.0152(6) Uani 1 1 d . . . . . C2 C 0.1125(2) 0.25404(18) 0.17797(17) 0.0132(5) Uani 1 1 d . . . . . C3 C 0.1681(2) 0.04816(19) 0.31687(18) 0.0156(6) Uani 1 1 d . . . . . C4 C 0.3262(3) 0.1152(2) 0.42310(18) 0.0199(7) Uani 1 1 d . . . . . C11 C 0.3767(3) -0.0765(2) 0.22956(17) 0.0181(6) Uani 1 1 d . . . . . H11 H 0.4466 -0.0982 0.2021 0.022 Uiso 1 1 calc R . . . . C12 C 0.3855(3) -0.1074(2) 0.3186(2) 0.0246(7) Uani 1 1 d . . . . . H12A H 0.4464 -0.0734 0.3452 0.037 Uiso 1 1 calc GR . . . . H12B H 0.4008 -0.1744 0.3208 0.037 Uiso 1 1 calc GR . . . . H12C H 0.3149 -0.0942 0.3466 0.037 Uiso 1 1 calc GR . . . . C13 C 0.2798(3) -0.12573(18) 0.1870(2) 0.0259(6) Uani 1 1 d . . . . . H13A H 0.2091 -0.1073 0.2125 0.039 Uiso 1 1 calc GR . . . . H13B H 0.2893 -0.1933 0.1918 0.039 Uiso 1 1 calc GR . . . . H13C H 0.2788 -0.1082 0.1293 0.039 Uiso 1 1 calc GR . . . . C14 C 0.5223(2) 0.0827(2) 0.20222(19) 0.0207(7) Uani 1 1 d . . . . . H14 H 0.5247 0.1519 0.1951 0.025 Uiso 1 1 calc R . . . . C15 C 0.5708(3) 0.0398(2) 0.1246(2) 0.0274(8) Uani 1 1 d . . . . . H15A H 0.5737 -0.0281 0.1304 0.041 Uiso 1 1 calc GR . . . . H15B H 0.6464 0.0639 0.1156 0.041 Uiso 1 1 calc GR . . . . H15C H 0.5232 0.0560 0.0782 0.041 Uiso 1 1 calc GR . . . . C16 C 0.5927(3) 0.0598(3) 0.2770(2) 0.0317(8) Uani 1 1 d . . . . . H16A H 0.5585 0.0878 0.3253 0.048 Uiso 1 1 calc GR . . . . H16B H 0.6684 0.0847 0.2698 0.048 Uiso 1 1 calc GR . . . . H16C H 0.5966 -0.0079 0.2839 0.048 Uiso 1 1 calc GR . . . . C21 C 0.0038(3) 0.2174(2) 0.40039(19) 0.0230(7) Uani 1 1 d . . . . . H21 H -0.0321 0.2761 0.4201 0.028 Uiso 1 1 calc R . . . . C22 C 0.0415(3) 0.1626(2) 0.47590(19) 0.0304(8) Uani 1 1 d . . . . . H22A H 0.0668 0.1005 0.4594 0.046 Uiso 1 1 calc GR . . . . H22B H -0.0213 0.1566 0.5139 0.046 Uiso 1 1 calc GR . . . . H22C H 0.1031 0.1957 0.5026 0.046 Uiso 1 1 calc GR . . . . C23 C -0.0851(3) 0.1631(2) 0.3531(2) 0.0286(8) Uani 1 1 d . . . . . H23A H -0.1137 0.2017 0.3085 0.043 Uiso 1 1 calc GR . . . . H23B H -0.1468 0.1466 0.3897 0.043 Uiso 1 1 calc GR . . . . H23C H -0.0519 0.1062 0.3307 0.043 Uiso 1 1 calc GR . . . . C24 C 0.1656(2) 0.3681(2) 0.37149(18) 0.0185(6) Uani 1 1 d . . . . . H24 H 0.2346 0.3853 0.3405 0.022 Uiso 1 1 calc R . . . . C25 C 0.0784(3) 0.4431(2) 0.3531(2) 0.0256(7) Uani 1 1 d . . . . . H25A H 0.0622 0.4436 0.2947 0.038 Uiso 1 1 calc GR . . . . H25B H 0.1075 0.5041 0.3695 0.038 Uiso 1 1 calc GR . . . . H25C H 0.0097 0.4297 0.3834 0.038 Uiso 1 1 calc GR . . . . C26 C 0.1980(3) 0.3663(2) 0.46163(18) 0.0267(8) Uani 1 1 d . . . . . H26A H 0.1308 0.3568 0.4948 0.040 Uiso 1 1 calc GR . . . . H26B H 0.2330 0.4257 0.4764 0.040 Uiso 1 1 calc GR . . . . H26C H 0.2508 0.3153 0.4714 0.040 Uiso 1 1 calc GR . . . . B1 B 0.2358(3) 0.20192(19) 0.19641(18) 0.0125(6) Uani 1 1 d . . . . . B2 B 0.1220(3) 0.1399(3) 0.15078(19) 0.0159(6) Uani 1 1 d . . . . . H2 H 0.087(2) 0.0825(18) 0.1816(18) 0.008(7) Uiso 1 1 d . . . . . B3 B 0.2293(3) 0.3196(2) 0.15997(18) 0.0153(6) Uani 1 1 d . . . . . H3 H 0.248(2) 0.3751(18) 0.2004(16) 0.010(7) Uiso 1 1 d . . . . . B4 B 0.3243(3) 0.2429(2) 0.1156(2) 0.0161(7) Uani 1 1 d . . . . . H4 H 0.412(3) 0.240(2) 0.1245(18) 0.017(8) Uiso 1 1 d . . . . . B5 B 0.0438(3) 0.2168(3) 0.0909(2) 0.0187(7) Uani 1 1 d . . . . . H5 H -0.051(3) 0.207(2) 0.0897(19) 0.021(9) Uiso 1 1 d . . . . . B6 B 0.1091(3) 0.3278(2) 0.0959(2) 0.0186(7) Uani 1 1 d . . . . . H6 H 0.058(3) 0.388(3) 0.100(2) 0.037(11) Uiso 1 1 d . . . . . B7 B 0.2457(3) 0.3186(2) 0.0532(2) 0.0203(8) Uani 1 1 d . . . . . H7 H 0.284(3) 0.376(2) 0.0227(17) 0.017(8) Uiso 1 1 d . . . . . B8 B 0.2655(3) 0.1998(2) 0.02270(19) 0.0182(7) Uani 1 1 d . . . . . H8 H 0.319(3) 0.176(2) -0.023(2) 0.024(9) Uiso 1 1 d . . . . . B9 B 0.1405(3) 0.1375(3) 0.04511(19) 0.0182(7) Uani 1 1 d . . . . . H9 H 0.120(3) 0.074(2) 0.0143(19) 0.021(9) Uiso 1 1 d . . . . . B10 B 0.1330(3) 0.2541(3) 0.0109(2) 0.0193(7) Uani 1 1 d . . . . . H10 H 0.099(3) 0.270(2) -0.049(2) 0.024(9) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01125(9) 0.00918(9) 0.00935(9) 0.00023(9) -0.00133(9) 0.00019(9) Cl1 0.0178(4) 0.0163(3) 0.0258(4) -0.0013(3) -0.0044(3) -0.0025(3) P1 0.0145(4) 0.0128(4) 0.0141(3) 0.0021(3) 0.0023(3) 0.0034(3) P2 0.0133(4) 0.0161(4) 0.0111(4) -0.0005(3) 0.0010(3) 0.0026(3) O1 0.0224(11) 0.0125(10) 0.0143(10) 0.0001(8) -0.0002(8) 0.0062(9) O2 0.0146(10) 0.0228(11) 0.0126(9) -0.0005(8) 0.0005(8) 0.0058(8) O3 0.0199(11) 0.0219(11) 0.0224(12) 0.0013(10) 0.0047(9) -0.0040(9) O4 0.0564(18) 0.0267(13) 0.0189(12) 0.0031(10) -0.0178(12) 0.0000(12) C1 0.0177(17) 0.0131(12) 0.0147(12) 0.0005(11) 0.0011(10) 0.0019(12) C2 0.0136(13) 0.0140(13) 0.0120(14) -0.0010(12) 0.0006(11) 0.0028(10) C3 0.0192(14) 0.0196(14) 0.0079(12) 0.0019(13) 0.0025(13) 0.0082(12) C4 0.0273(17) 0.0124(14) 0.0198(16) -0.0008(11) -0.0042(13) 0.0012(12) C11 0.0236(16) 0.0137(14) 0.0169(15) 0.0005(11) 0.0041(12) 0.0052(12) C12 0.0313(17) 0.0182(14) 0.0243(16) 0.0069(14) 0.0023(16) 0.0062(12) C13 0.0375(17) 0.0146(14) 0.0257(14) -0.0030(13) 0.0007(17) -0.0012(13) C14 0.0156(14) 0.0156(14) 0.0307(19) 0.0025(13) 0.0020(12) 0.0027(11) C15 0.0244(18) 0.0220(17) 0.0357(19) 0.0063(15) 0.0149(15) 0.0037(14) C16 0.0196(17) 0.037(2) 0.038(2) 0.0027(17) -0.0049(15) 0.0054(15) C21 0.0219(17) 0.0258(17) 0.0212(16) -0.0012(13) 0.0104(13) 0.0038(14) C22 0.0340(19) 0.036(2) 0.0208(16) 0.0024(15) 0.0108(14) -0.0014(16) C23 0.0174(16) 0.036(2) 0.0325(18) 0.0017(15) 0.0084(14) -0.0012(14) C24 0.0197(15) 0.0147(16) 0.0211(14) -0.0022(12) -0.0005(12) 0.0039(13) C25 0.0279(18) 0.0197(16) 0.0291(18) -0.0019(14) -0.0013(14) 0.0086(14) C26 0.037(2) 0.0214(17) 0.0218(16) -0.0073(14) -0.0084(13) 0.0057(14) B1 0.0137(14) 0.0122(13) 0.0116(14) -0.0009(11) -0.0002(13) 0.0007(12) B2 0.0172(16) 0.0163(15) 0.0142(14) 0.0004(14) -0.0025(12) -0.0021(16) B3 0.0164(14) 0.0145(14) 0.0151(14) 0.0004(11) -0.0006(14) -0.0029(15) B4 0.0161(17) 0.0166(17) 0.0156(17) 0.0019(13) 0.0018(13) -0.0019(14) B5 0.0172(18) 0.0225(18) 0.0165(17) -0.0007(14) -0.0044(14) 0.0023(14) B6 0.0212(19) 0.0171(17) 0.0175(17) 0.0022(13) -0.0048(14) 0.0041(14) B7 0.028(2) 0.0151(14) 0.0180(16) 0.0040(13) 0.0012(14) 0.0002(14) B8 0.0232(17) 0.0186(16) 0.0128(14) 0.0010(12) 0.0014(15) 0.0020(15) B9 0.0255(17) 0.0159(16) 0.0132(15) -0.0001(14) -0.0047(12) -0.0037(16) B10 0.028(2) 0.0179(18) 0.0125(16) 0.0018(14) -0.0030(14) 0.0051(15) _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 Ru1 Cl1 2.4486(7) . ? Ru1 P1 2.3723(8) . ? Ru1 P2 2.3605(8) . ? Ru1 C3 1.856(3) . ? Ru1 C4 1.972(3) . ? Ru1 B1 2.125(3) . ? P1 O1 1.692(2) . ? P1 C11 1.838(3) . ? P1 C14 1.840(3) . ? P2 O2 1.679(2) . ? P2 C21 1.848(3) . ? P2 C24 1.839(3) . ? O1 C1 1.393(3) . ? O2 C2 1.399(3) . ? O3 C3 1.116(3) . ? O4 C4 1.126(4) . ? C1 B1 1.680(4) . ? C1 B2 1.711(4) . ? C1 B4 1.720(4) . ? C1 B8 1.715(4) . ? C1 B9 1.750(4) . ? C2 B1 1.681(4) . ? C2 B2 1.702(4) . ? C2 B3 1.709(4) . ? C2 B5 1.734(4) . ? C2 B6 1.715(4) . ? C11 H11 1.0000 . ? C11 C12 1.532(4) . ? C11 C13 1.527(4) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14 1.0000 . ? C14 C15 1.530(4) . ? C14 C16 1.525(4) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C21 H21 1.0000 . ? C21 C22 1.537(4) . ? C21 C23 1.530(5) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24 1.0000 . ? C24 C25 1.528(4) . ? C24 C26 1.531(4) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? B1 B2 1.791(4) . ? B1 B3 1.794(4) . ? B1 B4 1.796(5) . ? B2 H2 1.06(3) . ? B2 B5 1.749(5) . ? B2 B9 1.751(4) . ? B3 H3 1.06(3) . ? B3 B4 1.741(5) . ? B3 B6 1.785(5) . ? B3 B7 1.765(4) . ? B4 H4 1.06(3) . ? B4 B7 1.765(5) . ? B4 B8 1.791(5) . ? B5 H5 1.15(3) . ? B5 B6 1.776(5) . ? B5 B9 1.789(5) . ? B5 B10 1.776(5) . ? B6 H6 1.06(4) . ? B6 B7 1.782(5) . ? B6 B10 1.775(5) . ? B7 H7 1.07(3) . ? B7 B8 1.793(5) . ? B7 B10 1.777(5) . ? B8 H8 1.05(3) . ? B8 B9 1.780(5) . ? B8 B10 1.775(5) . ? B9 H9 1.07(3) . ? B9 B10 1.768(5) . ? B10 H10 1.09(3) . ? 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 P1 Ru1 Cl1 93.42(3) . . ? P2 Ru1 Cl1 93.74(2) . . ? P2 Ru1 P1 149.61(3) . . ? C3 Ru1 Cl1 173.48(9) . . ? C3 Ru1 P1 87.13(9) . . ? C3 Ru1 P2 89.02(8) . . ? C3 Ru1 C4 91.65(13) . . ? C3 Ru1 B1 100.84(12) . . ? C4 Ru1 Cl1 81.97(9) . . ? C4 Ru1 P1 106.90(9) . . ? C4 Ru1 P2 103.34(9) . . ? C4 Ru1 B1 167.41(12) . . ? B1 Ru1 Cl1 85.58(9) . . ? B1 Ru1 P1 75.56(8) . . ? B1 Ru1 P2 75.61(8) . . ? O1 P1 Ru1 109.48(7) . . ? O1 P1 C11 97.93(12) . . ? O1 P1 C14 102.65(13) . . ? C11 P1 Ru1 121.22(10) . . ? C11 P1 C14 104.51(14) . . ? C14 P1 Ru1 117.82(10) . . ? O2 P2 Ru1 110.29(7) . . ? O2 P2 C21 97.95(13) . . ? O2 P2 C24 102.92(12) . . ? C21 P2 Ru1 120.42(11) . . ? C24 P2 Ru1 116.51(10) . . ? C24 P2 C21 105.88(14) . . ? C1 O1 P1 115.77(17) . . ? C2 O2 P2 116.13(16) . . ? O1 C1 B1 111.9(2) . . ? O1 C1 B2 116.7(2) . . ? O1 C1 B4 116.5(2) . . ? O1 C1 B8 122.3(2) . . ? O1 C1 B9 122.1(2) . . ? B1 C1 B2 63.77(18) . . ? B1 C1 B4 63.78(18) . . ? B1 C1 B8 115.8(2) . . ? B1 C1 B9 114.6(2) . . ? B2 C1 B4 115.0(2) . . ? B2 C1 B8 112.4(2) . . ? B2 C1 B9 60.76(17) . . ? B4 C1 B9 113.9(2) . . ? B8 C1 B4 62.86(19) . . ? B8 C1 B9 61.79(19) . . ? O2 C2 B1 111.3(2) . . ? O2 C2 B2 116.2(2) . . ? O2 C2 B3 116.2(2) . . ? O2 C2 B5 121.8(2) . . ? O2 C2 B6 122.5(2) . . ? B1 C2 B2 63.93(17) . . ? B1 C2 B3 63.88(18) . . ? B1 C2 B5 115.3(2) . . ? B1 C2 B6 115.9(2) . . ? B2 C2 B3 115.5(2) . . ? B2 C2 B5 61.20(18) . . ? B2 C2 B6 112.9(2) . . ? B3 C2 B5 114.5(2) . . ? B3 C2 B6 62.85(19) . . ? B6 C2 B5 61.98(19) . . ? O3 C3 Ru1 176.0(3) . . ? O4 C4 Ru1 174.0(3) . . ? P1 C11 H11 106.4 . . ? C12 C11 P1 111.4(2) . . ? C12 C11 H11 106.4 . . ? C13 C11 P1 114.8(2) . . ? C13 C11 H11 106.4 . . ? C13 C11 C12 110.8(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? P1 C14 H14 107.0 . . ? C15 C14 P1 113.6(2) . . ? C15 C14 H14 107.0 . . ? C16 C14 P1 109.9(2) . . ? C16 C14 H14 107.0 . . ? C16 C14 C15 112.0(3) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? P2 C21 H21 107.2 . . ? C22 C21 P2 111.1(2) . . ? C22 C21 H21 107.2 . . ? C23 C21 P2 113.0(2) . . ? C23 C21 H21 107.2 . . ? C23 C21 C22 110.7(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? P2 C24 H24 106.7 . . ? C25 C24 P2 113.6(2) . . ? C25 C24 H24 106.7 . . ? C25 C24 C26 112.0(3) . . ? C26 C24 P2 110.5(2) . . ? C26 C24 H24 106.7 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C1 B1 Ru1 120.46(18) . . ? C1 B1 C2 102.2(2) . . ? C1 B1 B2 58.97(17) . . ? C1 B1 B3 104.0(2) . . ? C1 B1 B4 59.19(17) . . ? C2 B1 Ru1 120.68(19) . . ? C2 B1 B2 58.62(18) . . ? C2 B1 B3 58.84(18) . . ? C2 B1 B4 103.7(2) . . ? B2 B1 Ru1 109.64(18) . . ? B2 B1 B3 107.2(2) . . ? B2 B1 B4 107.5(2) . . ? B3 B1 Ru1 132.37(18) . . ? B3 B1 B4 58.04(18) . . ? B4 B1 Ru1 132.4(2) . . ? C1 B2 B1 57.27(17) . . ? C1 B2 H2 122.7(14) . . ? C1 B2 B5 107.1(2) . . ? C1 B2 B9 60.72(18) . . ? C2 B2 C1 100.0(2) . . ? C2 B2 B1 57.45(17) . . ? C2 B2 H2 126.8(15) . . ? C2 B2 B5 60.28(19) . . ? C2 B2 B9 106.7(2) . . ? B1 B2 H2 119.5(15) . . ? B5 B2 B1 109.1(2) . . ? B5 B2 H2 123.2(15) . . ? B5 B2 B9 61.49(19) . . ? B9 B2 B1 109.2(2) . . ? B9 B2 H2 120.7(16) . . ? C2 B3 B1 57.28(17) . . ? C2 B3 H3 118.4(14) . . ? C2 B3 B4 104.9(2) . . ? C2 B3 B6 58.73(19) . . ? C2 B3 B7 105.0(2) . . ? B1 B3 H3 119.3(14) . . ? B4 B3 B1 61.05(18) . . ? B4 B3 H3 127.0(15) . . ? B4 B3 B6 108.6(2) . . ? B4 B3 B7 60.44(19) . . ? B6 B3 B1 107.1(2) . . ? B6 B3 H3 119.2(14) . . ? B7 B3 B1 108.6(2) . . ? B7 B3 H3 127.2(14) . . ? B7 B3 B6 60.26(19) . . ? C1 B4 B1 57.03(16) . . ? C1 B4 B3 104.6(2) . . ? C1 B4 H4 116.9(17) . . ? C1 B4 B7 105.0(2) . . ? C1 B4 B8 58.46(17) . . ? B1 B4 H4 118.0(17) . . ? B3 B4 B1 60.92(18) . . ? B3 B4 H4 127.7(17) . . ? B3 B4 B7 60.45(19) . . ? B3 B4 B8 108.6(3) . . ? B7 B4 B1 108.5(2) . . ? B7 B4 H4 129.0(17) . . ? B7 B4 B8 60.54(19) . . ? B8 B4 B1 106.6(2) . . ? B8 B4 H4 119.6(17) . . ? C2 B5 B2 58.52(18) . . ? C2 B5 H5 121.6(16) . . ? C2 B5 B6 58.50(18) . . ? C2 B5 B9 103.7(2) . . ? C2 B5 B10 103.5(2) . . ? B2 B5 H5 117.3(16) . . ? B2 B5 B6 107.8(2) . . ? B2 B5 B9 59.29(18) . . ? B2 B5 B10 106.6(2) . . ? B6 B5 H5 123.5(16) . . ? B6 B5 B9 107.8(3) . . ? B9 B5 H5 123.5(16) . . ? B10 B5 H5 128.4(16) . . ? B10 B5 B6 60.0(2) . . ? B10 B5 B9 59.4(2) . . ? C2 B6 B3 58.42(17) . . ? C2 B6 B5 59.52(18) . . ? C2 B6 H6 118(2) . . ? C2 B6 B7 104.0(2) . . ? C2 B6 B10 104.3(2) . . ? B3 B6 H6 119(2) . . ? B5 B6 B3 108.8(2) . . ? B5 B6 H6 119(2) . . ? B5 B6 B7 108.6(2) . . ? B7 B6 B3 59.31(19) . . ? B7 B6 H6 128(2) . . ? B10 B6 B3 107.2(2) . . ? B10 B6 B5 60.0(2) . . ? B10 B6 H6 129(2) . . ? B10 B6 B7 59.9(2) . . ? B3 B7 B6 60.4(2) . . ? B3 B7 H7 120.4(15) . . ? B3 B7 B8 107.5(2) . . ? B3 B7 B10 108.0(2) . . ? B4 B7 B3 59.11(19) . . ? B4 B7 B6 107.7(2) . . ? B4 B7 H7 121.5(16) . . ? B4 B7 B8 60.45(19) . . ? B4 B7 B10 108.0(2) . . ? B6 B7 H7 121.1(16) . . ? B6 B7 B8 107.5(2) . . ? B8 B7 H7 123.4(15) . . ? B10 B7 B6 59.8(2) . . ? B10 B7 H7 123.0(16) . . ? B10 B7 B8 59.6(2) . . ? C1 B8 B4 58.68(17) . . ? C1 B8 B7 104.0(2) . . ? C1 B8 H8 119.6(17) . . ? C1 B8 B9 60.06(17) . . ? C1 B8 B10 104.6(2) . . ? B4 B8 B7 59.01(19) . . ? B4 B8 H8 118.8(18) . . ? B7 B8 H8 126.0(17) . . ? B9 B8 B4 109.1(2) . . ? B9 B8 B7 108.1(3) . . ? B9 B8 H8 120.3(18) . . ? B10 B8 B4 107.0(2) . . ? B10 B8 B7 59.7(2) . . ? B10 B8 H8 127.8(18) . . ? B10 B8 B9 59.6(2) . . ? C1 B9 B2 58.52(16) . . ? C1 B9 B5 103.7(2) . . ? C1 B9 B8 58.16(17) . . ? C1 B9 H9 118.6(17) . . ? C1 B9 B10 103.5(2) . . ? B2 B9 B5 59.22(19) . . ? B2 B9 B8 107.6(2) . . ? B2 B9 H9 117.0(17) . . ? B2 B9 B10 106.9(3) . . ? B5 B9 H9 126.2(17) . . ? B8 B9 B5 108.0(2) . . ? B8 B9 H9 121.6(17) . . ? B10 B9 B5 59.9(2) . . ? B10 B9 B8 60.0(2) . . ? B10 B9 H9 130.2(17) . . ? B5 B10 B7 108.9(2) . . ? B5 B10 H10 120.6(18) . . ? B6 B10 B5 60.0(2) . . ? B6 B10 B7 60.2(2) . . ? B6 B10 H10 121.9(17) . . ? B7 B10 H10 121.9(17) . . ? B8 B10 B5 108.8(2) . . ? B8 B10 B6 108.6(2) . . ? B8 B10 B7 60.6(2) . . ? B8 B10 H10 121.4(18) . . ? B9 B10 B5 60.7(2) . . ? B9 B10 B6 108.8(2) . . ? B9 B10 B7 109.3(2) . . ? B9 B10 B8 60.3(2) . . ? B9 B10 H10 120.1(17) . . ? 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 Ru1 P1 O1 C1 23.2(2) . . . . ? Ru1 P1 C11 C12 -41.5(3) . . . . ? Ru1 P1 C11 C13 85.5(2) . . . . ? Ru1 P1 C14 C15 -161.86(18) . . . . ? Ru1 P1 C14 C16 71.7(2) . . . . ? Ru1 P2 O2 C2 -21.1(2) . . . . ? Ru1 P2 C21 C22 42.2(3) . . . . ? Ru1 P2 C21 C23 -83.0(2) . . . . ? Ru1 P2 C24 C25 156.34(19) . . . . ? Ru1 P2 C24 C26 -76.8(2) . . . . ? Ru1 B1 B2 C1 -114.4(2) . . . . ? Ru1 B1 B2 C2 114.6(2) . . . . ? Ru1 B1 B2 B5 147.11(19) . . . . ? Ru1 B1 B2 B9 -147.4(2) . . . . ? Ru1 B1 B3 C2 -104.8(3) . . . . ? Ru1 B1 B3 B4 120.4(3) . . . . ? Ru1 B1 B3 B6 -137.3(2) . . . . ? Ru1 B1 B3 B7 159.0(2) . . . . ? Ru1 B1 B4 C1 104.8(3) . . . . ? Ru1 B1 B4 B3 -120.4(3) . . . . ? Ru1 B1 B4 B7 -159.0(2) . . . . ? Ru1 B1 B4 B8 137.2(2) . . . . ? P1 O1 C1 B1 -7.8(3) . . . . ? P1 O1 C1 B2 -78.4(3) . . . . ? P1 O1 C1 B4 62.8(2) . . . . ? P1 O1 C1 B8 136.1(2) . . . . ? P1 O1 C1 B9 -149.19(19) . . . . ? P2 O2 C2 B1 6.3(3) . . . . ? P2 O2 C2 B2 76.8(3) . . . . ? P2 O2 C2 B3 -64.2(3) . . . . ? P2 O2 C2 B5 147.7(2) . . . . ? P2 O2 C2 B6 -137.3(2) . . . . ? O1 P1 C11 C12 -160.0(2) . . . . ? O1 P1 C11 C13 -33.1(2) . . . . ? O1 P1 C14 C15 -41.5(2) . . . . ? O1 P1 C14 C16 -167.9(2) . . . . ? O1 C1 B1 Ru1 -14.2(3) . . . . ? O1 C1 B1 C2 -151.3(2) . . . . ? O1 C1 B1 B2 -110.0(3) . . . . ? O1 C1 B1 B3 148.1(2) . . . . ? O1 C1 B1 B4 109.8(2) . . . . ? O1 C1 B2 C2 142.8(2) . . . . ? O1 C1 B2 B1 102.5(2) . . . . ? O1 C1 B2 B5 -155.4(2) . . . . ? O1 C1 B2 B9 -113.6(3) . . . . ? O1 C1 B4 B1 -102.6(2) . . . . ? O1 C1 B4 B3 -142.4(2) . . . . ? O1 C1 B4 B7 154.8(2) . . . . ? O1 C1 B4 B8 114.5(3) . . . . ? O1 C1 B8 B4 -105.7(3) . . . . ? O1 C1 B8 B7 -145.0(3) . . . . ? O1 C1 B8 B9 112.0(3) . . . . ? O1 C1 B8 B10 153.1(2) . . . . ? O1 C1 B9 B2 104.9(3) . . . . ? O1 C1 B9 B5 144.8(2) . . . . ? O1 C1 B9 B8 -112.3(3) . . . . ? O1 C1 B9 B10 -153.4(2) . . . . ? O2 P2 C21 C22 161.4(2) . . . . ? O2 P2 C21 C23 36.3(3) . . . . ? O2 P2 C24 C25 35.5(2) . . . . ? O2 P2 C24 C26 162.4(2) . . . . ? O2 C2 B1 Ru1 14.2(3) . . . . ? O2 C2 B1 C1 151.1(2) . . . . ? O2 C2 B1 B2 109.7(2) . . . . ? O2 C2 B1 B3 -109.7(2) . . . . ? O2 C2 B1 B4 -148.0(2) . . . . ? O2 C2 B2 C1 -142.3(2) . . . . ? O2 C2 B2 B1 -102.1(2) . . . . ? O2 C2 B2 B5 113.6(3) . . . . ? O2 C2 B2 B9 155.4(2) . . . . ? O2 C2 B3 B1 102.1(2) . . . . ? O2 C2 B3 B4 142.1(2) . . . . ? O2 C2 B3 B6 -114.9(3) . . . . ? O2 C2 B3 B7 -155.1(2) . . . . ? O2 C2 B5 B2 -104.6(3) . . . . ? O2 C2 B5 B6 112.7(3) . . . . ? O2 C2 B5 B9 -144.6(2) . . . . ? O2 C2 B5 B10 154.0(2) . . . . ? O2 C2 B6 B3 105.2(3) . . . . ? O2 C2 B6 B5 -111.7(3) . . . . ? O2 C2 B6 B7 144.7(2) . . . . ? O2 C2 B6 B10 -153.2(3) . . . . ? C1 B1 B2 C2 -130.9(2) . . . . ? C1 B1 B2 B5 -98.5(2) . . . . ? C1 B1 B2 B9 -32.9(2) . . . . ? C1 B1 B3 C2 95.9(2) . . . . ? C1 B1 B3 B4 -38.9(2) . . . . ? C1 B1 B3 B6 63.4(3) . . . . ? C1 B1 B3 B7 -0.3(3) . . . . ? C1 B1 B4 B3 134.8(2) . . . . ? C1 B1 B4 B7 96.2(2) . . . . ? C1 B1 B4 B8 32.4(2) . . . . ? C1 B2 B5 C2 -91.9(2) . . . . ? C1 B2 B5 B6 -59.1(3) . . . . ? C1 B2 B5 B9 41.5(2) . . . . ? C1 B2 B5 B10 4.0(3) . . . . ? C1 B2 B9 B5 -133.5(3) . . . . ? C1 B2 B9 B8 -32.6(2) . . . . ? C1 B2 B9 B10 -95.8(3) . . . . ? C1 B4 B7 B3 98.5(2) . . . . ? C1 B4 B7 B6 61.2(3) . . . . ? C1 B4 B7 B8 -39.3(2) . . . . ? C1 B4 B7 B10 -2.0(3) . . . . ? C1 B4 B8 B7 134.1(2) . . . . ? C1 B4 B8 B9 34.1(2) . . . . ? C1 B4 B8 B10 97.1(3) . . . . ? C1 B8 B9 B2 32.7(2) . . . . ? C1 B8 B9 B5 95.2(2) . . . . ? C1 B8 B9 B10 132.5(2) . . . . ? C1 B8 B10 B5 -3.6(3) . . . . ? C1 B8 B10 B6 60.2(3) . . . . ? C1 B8 B10 B7 97.9(2) . . . . ? C1 B8 B10 B9 -41.4(2) . . . . ? C1 B9 B10 B5 -98.2(2) . . . . ? C1 B9 B10 B6 -61.1(3) . . . . ? C1 B9 B10 B7 3.1(3) . . . . ? C1 B9 B10 B8 40.1(2) . . . . ? C2 B1 B2 C1 130.9(2) . . . . ? C2 B1 B2 B5 32.5(2) . . . . ? C2 B1 B2 B9 98.0(3) . . . . ? C2 B1 B3 B4 -134.8(2) . . . . ? C2 B1 B3 B6 -32.5(2) . . . . ? C2 B1 B3 B7 -96.2(3) . . . . ? C2 B1 B4 C1 -96.1(2) . . . . ? C2 B1 B4 B3 38.7(2) . . . . ? C2 B1 B4 B7 0.1(3) . . . . ? C2 B1 B4 B8 -63.7(3) . . . . ? C2 B2 B5 B6 32.8(2) . . . . ? C2 B2 B5 B9 133.4(2) . . . . ? C2 B2 B5 B10 95.9(2) . . . . ? C2 B2 B9 C1 92.3(2) . . . . ? C2 B2 B9 B5 -41.2(2) . . . . ? C2 B2 B9 B8 59.7(3) . . . . ? C2 B2 B9 B10 -3.5(3) . . . . ? C2 B3 B4 C1 -0.2(3) . . . . ? C2 B3 B4 B1 -38.2(2) . . . . ? C2 B3 B4 B7 99.0(2) . . . . ? C2 B3 B4 B8 60.9(3) . . . . ? C2 B3 B6 B5 -33.1(2) . . . . ? C2 B3 B6 B7 -134.0(2) . . . . ? C2 B3 B6 B10 -96.5(2) . . . . ? C2 B3 B7 B4 -98.9(2) . . . . ? C2 B3 B7 B6 39.5(2) . . . . ? C2 B3 B7 B8 -61.1(3) . . . . ? C2 B3 B7 B10 1.8(3) . . . . ? C2 B5 B6 B3 32.7(2) . . . . ? C2 B5 B6 B7 95.6(2) . . . . ? C2 B5 B6 B10 132.1(2) . . . . ? C2 B5 B9 C1 0.1(3) . . . . ? C2 B5 B9 B2 39.6(2) . . . . ? C2 B5 B9 B8 -60.5(3) . . . . ? C2 B5 B9 B10 -97.7(2) . . . . ? C2 B5 B10 B6 -40.6(2) . . . . ? C2 B5 B10 B7 -3.9(3) . . . . ? C2 B5 B10 B8 60.5(3) . . . . ? C2 B5 B10 B9 98.1(2) . . . . ? C2 B6 B7 B3 -39.1(2) . . . . ? C2 B6 B7 B4 -2.4(3) . . . . ? C2 B6 B7 B8 61.4(3) . . . . ? C2 B6 B7 B10 98.6(2) . . . . ? C2 B6 B10 B5 41.3(2) . . . . ? C2 B6 B10 B7 -98.1(2) . . . . ? C2 B6 B10 B8 -60.2(3) . . . . ? C2 B6 B10 B9 3.9(3) . . . . ? C11 P1 O1 C1 150.4(2) . . . . ? C11 P1 C14 C15 60.2(2) . . . . ? C11 P1 C14 C16 -66.2(2) . . . . ? C14 P1 O1 C1 -102.7(2) . . . . ? C14 P1 C11 C12 94.6(2) . . . . ? C14 P1 C11 C13 -138.4(2) . . . . ? C21 P2 O2 C2 -147.8(2) . . . . ? C21 P2 C24 C25 -66.8(3) . . . . ? C21 P2 C24 C26 60.2(2) . . . . ? C24 P2 O2 C2 103.9(2) . . . . ? C24 P2 C21 C22 -92.7(2) . . . . ? C24 P2 C21 C23 142.2(2) . . . . ? B1 C1 B2 C2 40.29(18) . . . . ? B1 C1 B2 B5 102.1(2) . . . . ? B1 C1 B2 B9 143.9(2) . . . . ? B1 C1 B4 B3 -39.8(2) . . . . ? B1 C1 B4 B7 -102.6(2) . . . . ? B1 C1 B4 B8 -142.9(2) . . . . ? B1 C1 B8 B4 36.9(2) . . . . ? B1 C1 B8 B7 -2.4(3) . . . . ? B1 C1 B8 B9 -105.4(3) . . . . ? B1 C1 B8 B10 -64.3(3) . . . . ? B1 C1 B9 B2 -35.5(2) . . . . ? B1 C1 B9 B5 4.4(3) . . . . ? B1 C1 B9 B8 107.3(3) . . . . ? B1 C1 B9 B10 66.2(3) . . . . ? B1 C2 B2 C1 -40.19(18) . . . . ? B1 C2 B2 B5 -144.3(2) . . . . ? B1 C2 B2 B9 -102.4(2) . . . . ? B1 C2 B3 B4 40.0(2) . . . . ? B1 C2 B3 B6 143.0(2) . . . . ? B1 C2 B3 B7 102.8(2) . . . . ? B1 C2 B5 B2 35.5(2) . . . . ? B1 C2 B5 B6 -107.2(3) . . . . ? B1 C2 B5 B9 -4.6(3) . . . . ? B1 C2 B5 B10 -65.9(3) . . . . ? B1 C2 B6 B3 -36.9(2) . . . . ? B1 C2 B6 B5 106.2(3) . . . . ? B1 C2 B6 B7 2.7(3) . . . . ? B1 C2 B6 B10 64.7(3) . . . . ? B1 B2 B5 C2 -31.4(2) . . . . ? B1 B2 B5 B6 1.4(3) . . . . ? B1 B2 B5 B9 102.0(2) . . . . ? B1 B2 B5 B10 64.5(3) . . . . ? B1 B2 B9 C1 31.6(2) . . . . ? B1 B2 B9 B5 -101.9(3) . . . . ? B1 B2 B9 B8 -0.9(3) . . . . ? B1 B2 B9 B10 -64.1(3) . . . . ? B1 B3 B4 C1 37.94(19) . . . . ? B1 B3 B4 B7 137.2(2) . . . . ? B1 B3 B4 B8 99.1(3) . . . . ? B1 B3 B6 C2 32.0(2) . . . . ? B1 B3 B6 B5 -1.1(3) . . . . ? B1 B3 B6 B7 -102.1(2) . . . . ? B1 B3 B6 B10 -64.5(3) . . . . ? B1 B3 B7 B4 -38.9(2) . . . . ? B1 B3 B7 B6 99.5(3) . . . . ? B1 B3 B7 B8 -1.1(3) . . . . ? B1 B3 B7 B10 61.8(3) . . . . ? B1 B4 B7 B3 38.8(2) . . . . ? B1 B4 B7 B6 1.4(3) . . . . ? B1 B4 B7 B8 -99.0(3) . . . . ? B1 B4 B7 B10 -61.8(3) . . . . ? B1 B4 B8 C1 -31.9(2) . . . . ? B1 B4 B8 B7 102.3(3) . . . . ? B1 B4 B8 B9 2.2(3) . . . . ? B1 B4 B8 B10 65.2(3) . . . . ? B2 C1 B1 Ru1 95.8(2) . . . . ? B2 C1 B1 C2 -41.3(2) . . . . ? B2 C1 B1 B3 -101.8(2) . . . . ? B2 C1 B1 B4 -140.2(2) . . . . ? B2 C1 B4 B1 39.4(2) . . . . ? B2 C1 B4 B3 -0.5(3) . . . . ? B2 C1 B4 B7 -63.2(3) . . . . ? B2 C1 B4 B8 -103.6(2) . . . . ? B2 C1 B8 B4 107.6(3) . . . . ? B2 C1 B8 B7 68.2(3) . . . . ? B2 C1 B8 B9 -34.8(2) . . . . ? B2 C1 B8 B10 6.4(3) . . . . ? B2 C1 B9 B5 39.9(2) . . . . ? B2 C1 B9 B8 142.8(3) . . . . ? B2 C1 B9 B10 101.7(3) . . . . ? B2 C2 B1 Ru1 -95.5(2) . . . . ? B2 C2 B1 C1 41.47(19) . . . . ? B2 C2 B1 B3 140.7(2) . . . . ? B2 C2 B1 B4 102.3(2) . . . . ? B2 C2 B3 B1 -39.1(2) . . . . ? B2 C2 B3 B4 0.9(3) . . . . ? B2 C2 B3 B6 103.9(3) . . . . ? B2 C2 B3 B7 63.7(3) . . . . ? B2 C2 B5 B6 -142.7(2) . . . . ? B2 C2 B5 B9 -40.0(2) . . . . ? B2 C2 B5 B10 -101.4(3) . . . . ? B2 C2 B6 B3 -107.9(2) . . . . ? B2 C2 B6 B5 35.2(2) . . . . ? B2 C2 B6 B7 -68.4(3) . . . . ? B2 C2 B6 B10 -6.4(3) . . . . ? B2 B1 B3 C2 34.5(2) . . . . ? B2 B1 B3 B4 -100.3(2) . . . . ? B2 B1 B3 B6 2.0(3) . . . . ? B2 B1 B3 B7 -61.7(3) . . . . ? B2 B1 B4 C1 -35.2(2) . . . . ? B2 B1 B4 B3 99.7(2) . . . . ? B2 B1 B4 B7 61.1(3) . . . . ? B2 B1 B4 B8 -2.7(3) . . . . ? B2 B5 B6 C2 -32.9(2) . . . . ? B2 B5 B6 B3 -0.2(3) . . . . ? B2 B5 B6 B7 62.8(3) . . . . ? B2 B5 B6 B10 99.2(3) . . . . ? B2 B5 B9 C1 -39.6(2) . . . . ? B2 B5 B9 B8 -100.1(2) . . . . ? B2 B5 B9 B10 -137.4(3) . . . . ? B2 B5 B10 B6 -101.3(3) . . . . ? B2 B5 B10 B7 -64.7(3) . . . . ? B2 B5 B10 B8 -0.2(3) . . . . ? B2 B5 B10 B9 37.4(2) . . . . ? B2 B9 B10 B5 -37.4(2) . . . . ? B2 B9 B10 B6 -0.3(3) . . . . ? B2 B9 B10 B7 63.8(3) . . . . ? B2 B9 B10 B8 100.9(2) . . . . ? B3 C2 B1 Ru1 123.8(2) . . . . ? B3 C2 B1 C1 -99.2(2) . . . . ? B3 C2 B1 B2 -140.7(2) . . . . ? B3 C2 B1 B4 -38.3(2) . . . . ? B3 C2 B2 C1 -1.1(3) . . . . ? B3 C2 B2 B1 39.1(2) . . . . ? B3 C2 B2 B5 -105.2(3) . . . . ? B3 C2 B2 B9 -63.3(3) . . . . ? B3 C2 B5 B2 106.8(2) . . . . ? B3 C2 B5 B6 -35.9(2) . . . . ? B3 C2 B5 B9 66.8(3) . . . . ? B3 C2 B5 B10 5.4(3) . . . . ? B3 C2 B6 B5 143.1(2) . . . . ? B3 C2 B6 B7 39.6(2) . . . . ? B3 C2 B6 B10 101.6(3) . . . . ? B3 B1 B2 C1 96.3(2) . . . . ? B3 B1 B2 C2 -34.6(2) . . . . ? B3 B1 B2 B5 -2.1(3) . . . . ? B3 B1 B2 B9 63.4(3) . . . . ? B3 B1 B4 C1 -134.8(2) . . . . ? B3 B1 B4 B7 -38.6(2) . . . . ? B3 B1 B4 B8 -102.4(3) . . . . ? B3 B4 B7 B6 -37.4(2) . . . . ? B3 B4 B7 B8 -137.8(3) . . . . ? B3 B4 B7 B10 -100.6(3) . . . . ? B3 B4 B8 C1 -96.1(2) . . . . ? B3 B4 B8 B7 38.0(2) . . . . ? B3 B4 B8 B9 -62.0(3) . . . . ? B3 B4 B8 B10 1.0(3) . . . . ? B3 B6 B7 B4 36.8(2) . . . . ? B3 B6 B7 B8 100.5(2) . . . . ? B3 B6 B7 B10 137.7(2) . . . . ? B3 B6 B10 B5 102.2(3) . . . . ? B3 B6 B10 B7 -37.3(2) . . . . ? B3 B6 B10 B8 0.7(3) . . . . ? B3 B6 B10 B9 64.7(3) . . . . ? B3 B7 B8 C1 2.0(3) . . . . ? B3 B7 B8 B4 -37.2(2) . . . . ? B3 B7 B8 B9 64.7(3) . . . . ? B3 B7 B8 B10 101.0(3) . . . . ? B3 B7 B10 B5 1.4(3) . . . . ? B3 B7 B10 B6 37.9(2) . . . . ? B3 B7 B10 B8 -100.1(2) . . . . ? B3 B7 B10 B9 -63.2(3) . . . . ? B4 C1 B1 Ru1 -124.0(3) . . . . ? B4 C1 B1 C2 98.9(2) . . . . ? B4 C1 B1 B2 140.2(2) . . . . ? B4 C1 B1 B3 38.3(2) . . . . ? B4 C1 B2 C2 0.9(3) . . . . ? B4 C1 B2 B1 -39.4(2) . . . . ? B4 C1 B2 B5 62.7(3) . . . . ? B4 C1 B2 B9 104.6(2) . . . . ? B4 C1 B8 B7 -39.4(2) . . . . ? B4 C1 B8 B9 -142.4(2) . . . . ? B4 C1 B8 B10 -101.2(2) . . . . ? B4 C1 B9 B2 -106.3(3) . . . . ? B4 C1 B9 B5 -66.4(3) . . . . ? B4 C1 B9 B8 36.5(2) . . . . ? B4 C1 B9 B10 -4.6(3) . . . . ? B4 B1 B2 C1 35.2(2) . . . . ? B4 B1 B2 C2 -95.7(2) . . . . ? B4 B1 B2 B5 -63.2(3) . . . . ? B4 B1 B2 B9 2.3(3) . . . . ? B4 B1 B3 C2 134.8(2) . . . . ? B4 B1 B3 B6 102.2(2) . . . . ? B4 B1 B3 B7 38.6(2) . . . . ? B4 B3 B6 C2 96.5(2) . . . . ? B4 B3 B6 B5 63.4(3) . . . . ? B4 B3 B6 B7 -37.6(2) . . . . ? B4 B3 B6 B10 -0.1(3) . . . . ? B4 B3 B7 B6 138.4(2) . . . . ? B4 B3 B7 B8 37.8(2) . . . . ? B4 B3 B7 B10 100.7(3) . . . . ? B4 B7 B8 C1 39.2(2) . . . . ? B4 B7 B8 B9 101.8(2) . . . . ? B4 B7 B8 B10 138.1(3) . . . . ? B4 B7 B10 B5 63.9(3) . . . . ? B4 B7 B10 B6 100.4(3) . . . . ? B4 B7 B10 B8 -37.6(2) . . . . ? B4 B7 B10 B9 -0.7(3) . . . . ? B4 B8 B9 C1 -33.5(2) . . . . ? B4 B8 B9 B2 -0.8(3) . . . . ? B4 B8 B9 B5 61.7(3) . . . . ? B4 B8 B9 B10 98.9(3) . . . . ? B4 B8 B10 B5 -64.8(3) . . . . ? B4 B8 B10 B6 -1.0(3) . . . . ? B4 B8 B10 B7 36.7(2) . . . . ? B4 B8 B10 B9 -102.5(2) . . . . ? B5 C2 B1 Ru1 -130.0(2) . . . . ? B5 C2 B1 C1 7.0(3) . . . . ? B5 C2 B1 B2 -34.5(2) . . . . ? B5 C2 B1 B3 106.2(3) . . . . ? B5 C2 B1 B4 67.9(3) . . . . ? B5 C2 B2 C1 104.1(2) . . . . ? B5 C2 B2 B1 144.3(2) . . . . ? B5 C2 B2 B9 41.8(2) . . . . ? B5 C2 B3 B1 -107.4(2) . . . . ? B5 C2 B3 B4 -67.4(3) . . . . ? B5 C2 B3 B6 35.6(2) . . . . ? B5 C2 B3 B7 -4.7(3) . . . . ? B5 C2 B6 B3 -143.1(2) . . . . ? B5 C2 B6 B7 -103.6(3) . . . . ? B5 C2 B6 B10 -41.6(2) . . . . ? B5 B2 B9 C1 133.5(3) . . . . ? B5 B2 B9 B8 100.9(3) . . . . ? B5 B2 B9 B10 37.7(2) . . . . ? B5 B6 B7 B3 -101.3(2) . . . . ? B5 B6 B7 B4 -64.5(3) . . . . ? B5 B6 B7 B8 -0.7(3) . . . . ? B5 B6 B7 B10 36.5(2) . . . . ? B5 B6 B10 B7 -139.4(2) . . . . ? B5 B6 B10 B8 -101.5(3) . . . . ? B5 B6 B10 B9 -37.4(2) . . . . ? B5 B9 B10 B6 37.1(2) . . . . ? B5 B9 B10 B7 101.3(3) . . . . ? B5 B9 B10 B8 138.3(2) . . . . ? B6 C2 B1 Ru1 160.37(19) . . . . ? B6 C2 B1 C1 -62.7(3) . . . . ? B6 C2 B1 B2 -104.1(3) . . . . ? B6 C2 B1 B3 36.5(2) . . . . ? B6 C2 B1 B4 -1.8(3) . . . . ? B6 C2 B2 C1 68.6(2) . . . . ? B6 C2 B2 B1 108.8(2) . . . . ? B6 C2 B2 B5 -35.5(2) . . . . ? B6 C2 B2 B9 6.3(3) . . . . ? B6 C2 B3 B1 -143.0(2) . . . . ? B6 C2 B3 B4 -103.0(2) . . . . ? B6 C2 B3 B7 -40.2(2) . . . . ? B6 C2 B5 B2 142.7(2) . . . . ? B6 C2 B5 B9 102.7(3) . . . . ? B6 C2 B5 B10 41.3(2) . . . . ? B6 B3 B4 C1 -61.7(3) . . . . ? B6 B3 B4 B1 -99.7(2) . . . . ? B6 B3 B4 B7 37.5(2) . . . . ? B6 B3 B4 B8 -0.6(3) . . . . ? B6 B3 B7 B4 -138.4(2) . . . . ? B6 B3 B7 B8 -100.6(3) . . . . ? B6 B3 B7 B10 -37.7(2) . . . . ? B6 B5 B9 C1 61.0(3) . . . . ? B6 B5 B9 B2 100.5(3) . . . . ? B6 B5 B9 B8 0.4(3) . . . . ? B6 B5 B9 B10 -36.9(2) . . . . ? B6 B5 B10 B7 36.6(2) . . . . ? B6 B5 B10 B8 101.1(3) . . . . ? B6 B5 B10 B9 138.7(2) . . . . ? B6 B7 B8 C1 -61.7(3) . . . . ? B6 B7 B8 B4 -100.8(3) . . . . ? B6 B7 B8 B9 1.0(3) . . . . ? B6 B7 B8 B10 37.3(2) . . . . ? B6 B7 B10 B5 -36.5(2) . . . . ? B6 B7 B10 B8 -138.1(2) . . . . ? B6 B7 B10 B9 -101.1(3) . . . . ? B7 B3 B4 C1 -99.2(2) . . . . ? B7 B3 B4 B1 -137.2(2) . . . . ? B7 B3 B4 B8 -38.1(2) . . . . ? B7 B3 B6 C2 134.0(2) . . . . ? B7 B3 B6 B5 100.9(3) . . . . ? B7 B3 B6 B10 37.5(2) . . . . ? B7 B4 B8 C1 -134.1(2) . . . . ? B7 B4 B8 B9 -100.1(3) . . . . ? B7 B4 B8 B10 -37.1(2) . . . . ? B7 B6 B10 B5 139.4(2) . . . . ? B7 B6 B10 B8 37.9(2) . . . . ? B7 B6 B10 B9 102.0(3) . . . . ? B7 B8 B9 C1 -96.1(2) . . . . ? B7 B8 B9 B2 -63.4(3) . . . . ? B7 B8 B9 B5 -0.9(3) . . . . ? B7 B8 B9 B10 36.3(2) . . . . ? B7 B8 B10 B5 -101.5(3) . . . . ? B7 B8 B10 B6 -37.8(2) . . . . ? B7 B8 B10 B9 -139.3(2) . . . . ? B8 C1 B1 Ru1 -160.6(2) . . . . ? B8 C1 B1 C2 62.3(3) . . . . ? B8 C1 B1 B2 103.6(3) . . . . ? B8 C1 B1 B3 1.7(3) . . . . ? B8 C1 B1 B4 -36.6(3) . . . . ? B8 C1 B2 C2 -68.5(3) . . . . ? B8 C1 B2 B1 -108.7(2) . . . . ? B8 C1 B2 B5 -6.7(3) . . . . ? B8 C1 B2 B9 35.2(2) . . . . ? B8 C1 B4 B1 142.9(2) . . . . ? B8 C1 B4 B3 103.1(3) . . . . ? B8 C1 B4 B7 40.3(2) . . . . ? B8 C1 B9 B2 -142.8(3) . . . . ? B8 C1 B9 B5 -102.9(3) . . . . ? B8 C1 B9 B10 -41.1(2) . . . . ? B8 B4 B7 B3 137.8(3) . . . . ? B8 B4 B7 B6 100.5(3) . . . . ? B8 B4 B7 B10 37.3(2) . . . . ? B8 B7 B10 B5 101.5(3) . . . . ? B8 B7 B10 B6 138.1(2) . . . . ? B8 B7 B10 B9 36.9(2) . . . . ? B8 B9 B10 B5 -138.3(2) . . . . ? B8 B9 B10 B6 -101.2(3) . . . . ? B8 B9 B10 B7 -37.1(2) . . . . ? B9 C1 B1 Ru1 130.2(2) . . . . ? B9 C1 B1 C2 -6.9(3) . . . . ? B9 C1 B1 B2 34.4(2) . . . . ? B9 C1 B1 B3 -67.4(3) . . . . ? B9 C1 B1 B4 -105.7(3) . . . . ? B9 C1 B2 C2 -103.6(2) . . . . ? B9 C1 B2 B1 -143.9(2) . . . . ? B9 C1 B2 B5 -41.8(2) . . . . ? B9 C1 B4 B1 106.8(2) . . . . ? B9 C1 B4 B3 67.0(3) . . . . ? B9 C1 B4 B7 4.3(3) . . . . ? B9 C1 B4 B8 -36.1(2) . . . . ? B9 C1 B8 B4 142.4(2) . . . . ? B9 C1 B8 B7 103.0(3) . . . . ? B9 C1 B8 B10 41.1(2) . . . . ? B9 B2 B5 C2 -133.4(2) . . . . ? B9 B2 B5 B6 -100.5(3) . . . . ? B9 B2 B5 B10 -37.5(2) . . . . ? B9 B5 B6 C2 -95.5(2) . . . . ? B9 B5 B6 B3 -62.8(3) . . . . ? B9 B5 B6 B7 0.2(3) . . . . ? B9 B5 B6 B10 36.6(2) . . . . ? B9 B5 B10 B6 -138.7(2) . . . . ? B9 B5 B10 B7 -102.1(3) . . . . ? B9 B5 B10 B8 -37.6(2) . . . . ? B9 B8 B10 B5 37.8(2) . . . . ? B9 B8 B10 B6 101.5(3) . . . . ? B9 B8 B10 B7 139.3(2) . . . . ? B10 B5 B6 C2 -132.1(2) . . . . ? B10 B5 B6 B3 -99.4(3) . . . . ? B10 B5 B6 B7 -36.4(2) . . . . ? B10 B5 B9 C1 97.8(2) . . . . ? B10 B5 B9 B2 137.4(3) . . . . ? B10 B5 B9 B8 37.3(2) . . . . ? B10 B6 B7 B3 -137.7(2) . . . . ? B10 B6 B7 B4 -101.0(3) . . . . ? B10 B6 B7 B8 -37.2(2) . . . . ? B10 B7 B8 C1 -98.9(3) . . . . ? B10 B7 B8 B4 -138.1(3) . . . . ? B10 B7 B8 B9 -36.3(2) . . . . ? B10 B8 B9 C1 -132.5(2) . . . . ? B10 B8 B9 B2 -99.7(3) . . . . ? B10 B8 B9 B5 -37.2(2) . . . . ? _shelx_res_file ; be2190.res created by SHELXL-2014/7 TITL be2190_a.res in P2(1)2(1)2(1) REM Old TITL BE2190 in P212121 #19 REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.047, Rweak 0.027, Alpha 0.010, Orientation as input REM Flack x = -0.019 ( 0.008 ) from Parsons' quotients REM Formula found by SHELXT: C17 B9 O4 P2 Cl Ru CELL 0.71073 11.9543 14.3559 16.4299 90 90 90 ZERR 4 0.0005 0.0006 0.0007 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H B Cl O P Ru UNIT 64 148 40 4 16 8 4 L.S. 7 PLAN 9 SIZE 0.18 0.24 0.28 TEMP -173.15 BOND $H LIST 4 MORE -1 CONF fmap 2 acta 55.15 REM REM REM WGHT 0.014500 1.485700 EXTI 0.000836 FVAR 0.36914 RU1 7 0.271430 0.144561 0.312809 11.00000 0.01125 0.00918 = 0.00935 0.00023 -0.00133 0.00019 CL1 4 0.417205 0.263979 0.321377 11.00000 0.01782 0.01628 = 0.02576 -0.00134 -0.00442 -0.00251 P1 6 0.375374 0.051130 0.220814 11.00000 0.01450 0.01277 = 0.01408 0.00212 0.00232 0.00337 P2 6 0.124762 0.251127 0.336958 11.00000 0.01327 0.01611 = 0.01113 -0.00048 0.00097 0.00257 O1 5 0.318137 0.058616 0.126883 11.00000 0.02241 0.01246 = 0.01429 0.00006 -0.00020 0.00622 O2 5 0.055033 0.272878 0.250319 11.00000 0.01457 0.02282 = 0.01259 -0.00050 0.00053 0.00580 O3 5 0.109227 -0.011741 0.323088 11.00000 0.01986 0.02185 = 0.02244 0.00134 0.00469 -0.00402 O4 5 0.361704 0.105973 0.486086 11.00000 0.05643 0.02669 = 0.01892 0.00313 -0.01780 0.00003 C1 1 0.254689 0.138168 0.111787 11.00000 0.01769 0.01313 = 0.01467 0.00046 0.00115 0.00194 C2 1 0.112514 0.254037 0.177968 11.00000 0.01365 0.01402 = 0.01203 -0.00103 0.00055 0.00275 C3 1 0.168102 0.048159 0.316874 11.00000 0.01920 0.01963 = 0.00792 0.00194 0.00247 0.00822 C4 1 0.326234 0.115231 0.423100 11.00000 0.02734 0.01240 = 0.01981 -0.00084 -0.00418 0.00116 C11 1 0.376669 -0.076491 0.229556 11.00000 0.02364 0.01371 = 0.01689 0.00048 0.00406 0.00515 AFIX 13 H11 2 0.446593 -0.098234 0.202077 11.00000 -1.20000 AFIX 0 C12 1 0.385502 -0.107423 0.318588 11.00000 0.03125 0.01819 = 0.02434 0.00693 0.00231 0.00621 AFIX 137 H12A 2 0.446403 -0.073398 0.345242 11.00000 -1.50000 H12B 2 0.400849 -0.174431 0.320836 11.00000 -1.50000 H12C 2 0.314903 -0.094221 0.346625 11.00000 -1.50000 AFIX 0 C13 1 0.279761 -0.125730 0.186988 11.00000 0.03745 0.01461 = 0.02573 -0.00304 0.00066 -0.00120 AFIX 137 H13A 2 0.209052 -0.107261 0.212493 11.00000 -1.50000 H13B 2 0.289269 -0.193310 0.191808 11.00000 -1.50000 H13C 2 0.278757 -0.108228 0.129339 11.00000 -1.50000 AFIX 0 C14 1 0.522301 0.082709 0.202218 11.00000 0.01564 0.01561 = 0.03073 0.00246 0.00203 0.00266 AFIX 13 H14 2 0.524742 0.151863 0.195131 11.00000 -1.20000 AFIX 0 C15 1 0.570783 0.039776 0.124630 11.00000 0.02435 0.02203 = 0.03570 0.00633 0.01495 0.00365 AFIX 137 H15A 2 0.573732 -0.028121 0.130426 11.00000 -1.50000 H15B 2 0.646450 0.063923 0.115596 11.00000 -1.50000 H15C 2 0.523221 0.056026 0.078168 11.00000 -1.50000 AFIX 0 C16 1 0.592735 0.059789 0.276977 11.00000 0.01959 0.03724 = 0.03829 0.00268 -0.00485 0.00544 AFIX 137 H16A 2 0.558485 0.087836 0.325311 11.00000 -1.50000 H16B 2 0.668394 0.084744 0.269768 11.00000 -1.50000 H16C 2 0.596587 -0.007939 0.283890 11.00000 -1.50000 AFIX 0 C21 1 0.003761 0.217370 0.400391 11.00000 0.02191 0.02582 = 0.02116 -0.00118 0.01041 0.00383 AFIX 13 H21 2 -0.032073 0.276143 0.420075 11.00000 -1.20000 AFIX 0 C22 1 0.041511 0.162593 0.475898 11.00000 0.03404 0.03634 = 0.02083 0.00243 0.01081 -0.00142 AFIX 137 H22A 2 0.066846 0.100472 0.459413 11.00000 -1.50000 H22B 2 -0.021322 0.156636 0.513855 11.00000 -1.50000 H22C 2 0.103084 0.195735 0.502584 11.00000 -1.50000 AFIX 0 C23 1 -0.085130 0.163098 0.353066 11.00000 0.01741 0.03591 = 0.03251 0.00171 0.00838 -0.00124 AFIX 137 H23A 2 -0.113689 0.201744 0.308504 11.00000 -1.50000 H23B 2 -0.146757 0.146602 0.389665 11.00000 -1.50000 H23C 2 -0.051883 0.106183 0.330714 11.00000 -1.50000 AFIX 0 C24 1 0.165638 0.368117 0.371486 11.00000 0.01965 0.01474 = 0.02114 -0.00216 -0.00053 0.00394 AFIX 13 H24 2 0.234631 0.385337 0.340531 11.00000 -1.20000 AFIX 0 C25 1 0.078447 0.443089 0.353132 11.00000 0.02793 0.01971 = 0.02906 -0.00191 -0.00131 0.00861 AFIX 137 H25A 2 0.062216 0.443565 0.294667 11.00000 -1.50000 H25B 2 0.107517 0.504099 0.369523 11.00000 -1.50000 H25C 2 0.009698 0.429678 0.383437 11.00000 -1.50000 AFIX 0 C26 1 0.197959 0.366319 0.461632 11.00000 0.03674 0.02143 = 0.02180 -0.00730 -0.00842 0.00567 AFIX 137 H26A 2 0.130781 0.356792 0.494789 11.00000 -1.50000 H26B 2 0.232974 0.425671 0.476441 11.00000 -1.50000 H26C 2 0.250814 0.315342 0.471374 11.00000 -1.50000 AFIX 0 B1 3 0.235846 0.201919 0.196411 11.00000 0.01371 0.01218 = 0.01162 -0.00092 -0.00021 0.00070 B2 3 0.121983 0.139877 0.150777 11.00000 0.01724 0.01632 = 0.01417 0.00045 -0.00248 -0.00208 H2 2 0.086585 0.082473 0.181557 11.00000 0.00782 B3 3 0.229315 0.319581 0.159971 11.00000 0.01639 0.01450 = 0.01515 0.00045 -0.00062 -0.00294 H3 2 0.247769 0.375083 0.200405 11.00000 0.00951 B4 3 0.324315 0.242889 0.115629 11.00000 0.01607 0.01658 = 0.01563 0.00191 0.00177 -0.00192 H4 2 0.411745 0.240202 0.124467 11.00000 0.01702 B5 3 0.043787 0.216808 0.090934 11.00000 0.01722 0.02250 = 0.01650 -0.00069 -0.00435 0.00232 H5 2 -0.051244 0.206596 0.089702 11.00000 0.02083 B6 3 0.109113 0.327767 0.095866 11.00000 0.02116 0.01707 = 0.01752 0.00219 -0.00479 0.00409 H6 2 0.058006 0.387598 0.100107 11.00000 0.03746 B7 3 0.245749 0.318604 0.053193 11.00000 0.02788 0.01512 = 0.01798 0.00398 0.00122 0.00019 H7 2 0.283955 0.376464 0.022697 11.00000 0.01686 B8 3 0.265479 0.199830 0.022695 11.00000 0.02319 0.01864 = 0.01279 0.00101 0.00139 0.00199 H8 2 0.319400 0.176440 -0.023042 11.00000 0.02366 B9 3 0.140549 0.137494 0.045109 11.00000 0.02553 0.01594 = 0.01319 -0.00007 -0.00474 -0.00367 H9 2 0.119856 0.073745 0.014330 11.00000 0.02100 B10 3 0.133045 0.254064 0.010902 11.00000 0.02751 0.01788 = 0.01253 0.00178 -0.00297 0.00510 H10 2 0.099243 0.269665 -0.048946 11.00000 0.02413 HKLF 4 REM be2190_a.res in P2(1)2(1)2(1) REM R1 = 0.0222 for 6048 Fo > 4sig(Fo) and 0.0279 for all 6532 data REM 352 parameters refined using 0 restraints END WGHT 0.0145 1.4856 REM Highest difference peak 0.323, deepest hole -0.348, 1-sigma level 0.057 Q1 1 0.2675 0.2609 0.1563 11.00000 0.05 0.32 Q2 1 0.4088 0.0874 0.2567 11.00000 0.05 0.31 Q3 1 0.2231 0.1511 0.3407 11.00000 0.05 0.26 Q4 1 0.3802 0.1064 0.1468 11.00000 0.05 0.26 Q5 1 0.0763 0.2764 0.0814 11.00000 0.05 0.26 Q6 1 0.3797 0.1980 0.3249 11.00000 0.05 0.25 Q7 1 0.0438 0.4622 0.3891 11.00000 0.05 0.25 Q8 1 0.3752 -0.0865 0.2729 11.00000 0.05 0.25 Q9 1 0.3029 0.2686 0.0564 11.00000 0.05 0.24 ; _shelx_res_checksum 94121 _shelx_hkl_file ; 2 0 0 2500.95 46.50 2 0 0 2942.11 50.09 2 0 0 2973.40 51.29 -2 0 0 2965.20 50.99 2 0 0 2986.60 50.59 -2 0 0 2970.20 50.39 -2 0 0 2904.41 50.09 -3 0 0 -4.50 3.00 -3 0 0 -3.20 3.10 3 0 0 -2.70 3.30 3 0 0 -5.70 3.40 3 0 0 -2.60 3.20 -3 0 0 -7.60 2.60 3 0 0 -4.70 1.50 -4 0 0 495.95 16.70 -4 0 0 506.65 16.70 4 0 0 521.55 18.20 4 0 0 519.95 16.50 4 0 0 500.35 17.10 -4 0 0 531.75 17.70 4 0 0 508.55 10.40 5 0 0 1.00 6.20 5 0 0 -1.80 2.20 -5 0 0 7.60 6.40 -5 0 0 1.30 6.10 5 0 0 -4.30 5.90 -5 0 0 -3.30 5.30 5 0 0 -1.30 6.70 -6 0 0 3615.44 70.89 6 0 0 3521.35 69.79 -6 0 0 3575.34 72.19 -6 0 0 3560.34 70.79 -6 0 0 3590.94 71.39 6 0 0 3567.74 71.69 6 0 0 3531.25 73.79 -7 0 0 2.50 8.80 7 0 0 -6.90 10.70 -7 0 0 -10.80 8.30 -7 0 0 1.40 10.00 -7 0 0 -6.50 9.40 7 0 0 9.40 9.10 7 0 0 -9.80 8.60 8 0 0 1619.54 44.30 8 0 0 1645.14 49.50 8 0 0 1620.44 46.60 -8 0 0 1608.04 46.70 -8 0 0 1628.34 45.00 -8 0 0 1591.24 45.40 -8 0 0 1637.04 46.80 -9 0 0 -9.40 13.50 9 0 0 6.80 16.10 9 0 0 -20.40 13.30 -9 0 0 12.70 14.60 9 0 0 15.30 13.00 -9 0 0 -0.70 12.60 -9 0 0 3.80 13.90 -10 0 0 1.20 16.00 10 0 0 30.80 19.60 10 0 0 12.50 19.30 -10 0 0 7.60 16.70 10 0 0 6.60 14.40 -10 0 0 4.50 16.70 -10 0 0 -12.50 17.60 -11 0 0 -11.10 25.60 11 0 0 9.30 26.00 -11 0 0 -12.60 19.40 -11 0 0 -10.30 18.30 11 0 0 -24.30 20.20 -11 0 0 -19.30 20.60 11 0 0 24.00 19.80 12 0 0 49.40 29.50 12 0 0 36.60 24.70 -12 0 0 63.89 27.60 -12 0 0 24.70 20.30 -12 0 0 14.20 23.10 -12 0 0 6.20 28.90 -12 0 0 32.20 24.90 12 0 0 51.09 27.90 13 0 0 -9.20 35.70 13 0 0 -28.50 27.00 13 0 0 -17.90 32.20 -13 0 0 16.10 30.80 -13 0 0 28.60 31.70 -13 0 0 -9.10 33.30 -13 0 0 -26.00 25.20 -13 0 0 -63.59 26.40 -14 0 0 -32.50 38.00 14 0 0 0.20 40.70 14 0 0 63.19 35.90 -14 0 0 32.20 41.40 -14 0 0 -25.80 30.30 -14 0 0 10.80 36.50 14 0 0 -48.10 42.10 -14 0 0 -17.50 33.00 -15 0 0 58.79 42.00 15 0 0 50.59 51.19 15 0 0 52.59 43.50 -15 0 0 -9.20 36.00 -15 0 0 73.49 45.80 -15 0 0 6.50 52.59 -15 0 0 -43.60 48.00 15 0 0 3.20 55.79 1 -1 0 5801.12 94.99 1 -1 0 5761.12 92.89 -1 -1 0 5769.32 95.49 -2 1 0 1077.29 22.10 -2 -1 0 1017.30 21.50 -2 -1 0 1007.80 17.50 -2 1 0 1029.20 20.80 2 1 0 1008.10 20.10 2 1 0 1009.00 21.10 -2 -1 0 994.10 21.90 2 -1 0 1049.99 21.20 2 1 0 1000.30 17.60 2 -1 0 1065.89 18.90 -2 -1 0 1049.20 21.40 2 -1 0 1020.30 22.10 2 -1 0 1013.20 21.30 -2 1 0 991.80 21.20 -2 -1 0 986.20 20.10 2 1 0 1022.20 21.50 -3 -1 0 942.31 16.60 3 -1 0 922.21 22.00 -3 1 0 967.50 22.60 -3 -1 0 941.01 23.00 -3 -1 0 945.81 22.40 -3 -1 0 950.30 22.60 3 -1 0 969.60 18.30 3 1 0 956.60 21.20 3 1 0 992.50 22.90 3 1 0 932.51 22.50 -3 1 0 978.70 22.10 3 -1 0 986.70 22.50 3 1 0 934.31 16.50 -3 -1 0 953.80 21.30 4 1 0 649.14 19.90 4 1 0 633.34 20.10 -4 1 0 657.03 20.20 -4 1 0 647.24 18.90 -4 -1 0 673.13 20.50 4 -1 0 638.24 20.70 -4 -1 0 645.64 18.50 -4 -1 0 666.63 20.10 4 -1 0 664.23 13.90 4 -1 0 660.03 19.30 4 1 0 642.44 18.10 -4 -1 0 638.44 19.50 -4 1 0 640.04 19.50 4 -1 0 652.33 19.50 -5 1 0 265.87 15.10 5 -1 0 284.47 14.70 5 1 0 259.67 15.30 -5 1 0 270.67 15.40 5 -1 0 256.87 15.00 5 -1 0 281.17 8.20 -5 -1 0 211.18 14.40 -5 1 0 258.17 14.20 -5 -1 0 240.68 14.80 5 -1 0 275.97 17.10 -5 -1 0 233.48 15.30 5 -1 0 271.47 9.30 5 1 0 262.17 13.40 -5 -1 0 247.08 13.90 5 1 0 242.48 15.80 -6 1 0 830.92 26.50 -6 -1 0 875.61 27.10 -6 -1 0 855.11 28.10 6 1 0 876.21 26.50 6 1 0 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45.50 47.50 0 -1 -21 65.69 43.30 0 1 21 104.69 43.10 0 1 -21 113.19 43.50 0 1 21 97.19 39.10 0 -1 21 28.90 54.59 0 1 21 83.89 52.89 0 1 -21 114.09 46.90 0 1 -21 102.49 48.10 -1 1 21 4.60 42.80 -1 -1 -21 -47.20 54.39 1 -1 21 63.49 44.00 1 -1 21 25.50 50.89 -1 -1 -21 -19.10 46.00 -1 -1 -21 -8.60 44.90 1 1 -21 11.30 42.80 1 1 -21 11.70 55.59 1 1 -21 -18.90 46.30 1 1 -21 7.00 47.00 -1 1 21 62.99 42.20 -1 1 21 48.70 58.29 -1 1 21 21.80 53.79 -1 -1 -21 22.50 46.60 -1 1 21 -24.50 48.50 1 -1 21 79.19 58.29 1 -1 21 83.89 55.29 -1 -1 21 9.60 46.70 -1 1 -21 -38.90 50.29 -1 1 -21 7.70 48.10 1 1 21 25.50 49.30 -1 -1 21 49.10 41.30 1 1 21 122.79 56.29 1 1 21 48.00 41.30 1 -1 -21 -33.00 46.00 1 -1 -21 -43.80 50.79 1 -1 -21 36.70 44.00 -1 -1 21 -10.50 51.09 -1 1 -21 -14.00 42.90 1 1 21 67.69 50.39 -1 -1 21 49.30 58.29 -1 1 -21 49.70 45.70 1 -1 -21 54.69 54.89 1 1 21 121.49 59.49 -1 -1 21 59.39 53.29 2 -1 21 174.58 61.69 -2 1 21 273.67 47.10 2 1 -21 216.38 52.89 2 1 -21 218.48 49.90 2 -1 21 131.39 58.89 2 -1 21 279.27 54.59 -2 1 21 296.87 52.29 -2 1 21 303.87 52.89 -2 -1 -21 116.49 53.49 2 1 -21 167.08 53.99 -2 -1 -21 161.58 51.59 -2 1 21 308.97 62.79 -2 1 21 247.08 61.49 2 1 21 318.67 56.19 -2 -1 21 283.27 68.49 2 -1 -21 210.18 50.29 2 1 21 249.08 62.29 2 -1 -21 195.08 52.69 2 -1 -21 55.99 52.79 -2 -1 21 211.98 58.89 2 1 21 275.87 52.09 2 1 21 156.18 54.39 -2 -1 21 344.27 80.89 -2 -1 21 232.88 48.90 -2 1 -21 347.07 52.19 2 -1 -21 169.28 58.19 -2 1 -21 216.48 72.59 -2 -1 21 244.88 55.39 0 2 -21 65.49 46.60 0 -2 21 2.90 48.70 0 2 -21 53.19 55.19 0 -2 21 -89.29 63.09 0 2 21 0.60 49.50 0 -2 -21 94.59 49.90 0 -2 21 82.79 55.69 0 -2 21 -30.00 47.70 0 2 -21 59.79 49.50 0 2 21 -87.09 49.50 0 2 21 18.20 41.80 0 2 21 10.60 48.30 0 2 -21 3.30 46.50 0 -2 -21 141.39 56.79 0 -2 -21 60.29 44.80 0 2 21 7.00 56.29 0 -2 -21 5.30 46.20 0 -2 21 73.19 44.80 1 2 -21 281.27 52.79 1 -2 21 430.56 72.09 -1 -2 -21 301.97 53.89 -1 -2 -21 151.58 52.49 1 2 -21 402.26 51.79 1 2 -21 378.76 63.39 1 -2 21 380.66 57.49 -1 2 21 328.97 47.70 -1 2 21 385.26 53.59 -1 -2 -21 370.36 55.79 -1 -2 -21 353.26 74.69 -1 2 21 248.68 64.49 1 -2 21 445.16 68.79 -1 2 21 454.95 61.39 1 -2 21 342.27 59.79 -1 2 21 426.96 56.29 1 2 21 359.46 54.89 -1 -2 21 300.87 55.19 1 2 21 396.16 54.69 1 2 21 343.27 81.89 -1 -2 21 458.05 65.69 -1 2 -21 408.76 59.09 -1 2 -21 400.66 70.39 -1 -2 21 306.17 60.19 -1 -2 21 255.77 54.39 -1 -2 21 280.87 66.69 1 -2 -21 112.29 65.59 1 -2 -21 304.87 49.70 -1 2 -21 345.87 54.49 1 -2 -21 360.56 56.69 1 -2 -21 283.37 60.99 -1 2 -21 385.16 53.99 1 2 21 269.67 61.99 1 2 21 365.86 58.59 2 -2 21 153.18 56.19 2 -2 21 3.20 60.39 2 2 -21 129.39 51.09 -2 2 21 135.19 61.09 2 2 -21 175.68 46.60 2 2 -21 131.79 54.89 -2 2 21 130.89 57.79 -2 2 21 72.09 45.70 -2 2 21 5.10 43.20 -2 2 21 86.39 47.70 -2 -2 -21 5.30 56.29 -2 -2 -21 94.19 51.89 2 2 21 99.09 53.69 2 -2 -21 -13.20 52.89 2 -2 -21 116.89 47.40 -2 2 -21 91.69 55.69 2 2 21 20.00 51.09 2 2 21 97.29 46.10 2 2 21 146.29 62.39 -2 -2 21 189.98 55.39 -2 -2 21 106.69 63.89 2 -2 -21 38.60 51.69 -2 2 -21 62.89 47.20 -2 -2 21 -29.90 55.89 -2 -2 21 35.80 48.70 0 3 21 224.58 46.20 0 3 21 260.87 49.99 0 3 21 251.47 55.69 0 -3 -21 228.88 51.89 0 -3 -21 170.48 84.99 0 -3 21 211.68 54.39 0 -3 21 181.38 58.69 0 -3 21 231.28 68.59 0 -3 21 71.39 55.19 0 3 -21 205.18 51.69 0 3 -21 180.48 46.90 0 3 -21 227.78 58.29 0 -3 -21 39.80 57.49 0 -3 -21 234.58 55.59 0 3 21 271.57 67.09 -1 3 21 63.59 54.19 -1 -3 -21 62.59 49.60 -1 -3 -21 -31.30 52.19 1 3 -21 3.60 55.49 1 3 -21 58.09 49.10 1 3 -21 27.10 40.90 -1 -3 -21 15.90 50.39 1 -3 21 69.89 54.59 -1 3 21 72.69 61.89 -1 3 21 57.09 44.10 -1 3 21 76.89 51.29 -1 3 21 -42.20 44.30 -1 3 -21 115.09 48.50 -1 3 -21 2.30 47.00 1 3 21 140.29 48.50 -1 -3 21 17.90 47.60 1 3 21 28.70 43.10 -1 -3 21 -17.80 54.29 -1 -3 21 58.69 56.79 1 -3 -21 48.00 56.19 1 -3 -21 103.19 63.39 1 -3 -21 74.99 47.10 1 -3 -21 18.20 58.19 1 3 21 24.40 60.39 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 46068 _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received' #===END data_be312a _audit_creation_date 2016-03-28 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C21 H42 B10 O6 P2 Ru' _chemical_formula_sum 'C21 H42 B10 O6 P2 Ru' _chemical_formula_weight 661.65 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 '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 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.6818(8) _cell_length_b 8.9257(3) _cell_length_c 19.5607(8) _cell_angle_alpha 90 _cell_angle_beta 91.6060(14) _cell_angle_gamma 90 _cell_volume 3260.4(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9996 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 26.13 _cell_measurement_theta_min 2.18 _shelx_estimated_absorpt_T_max 0.970 _shelx_estimated_absorpt_T_min 0.867 _exptl_absorpt_coefficient_mu 0.612 _exptl_absorpt_correction_T_max 0.5623 _exptl_absorpt_correction_T_min 0.5454 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0766 before and 0.0602 after correction. The Ratio of minimum to maximum transmission is 0.9699. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.348 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 1360 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.05 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0967 _diffrn_reflns_av_unetI/netI 0.0524 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 53855 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 26.383 _diffrn_reflns_theta_max 26.383 _diffrn_reflns_theta_min 2.324 _diffrn_ambient_temperature 200(2) _diffrn_detector 'Bruker PHOTON-100 area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4973 _reflns_number_total 6658 _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 'Bruker APEXII v2014.9-0 (Bruker, 2014)' _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 'XS (Sheldrick, 2008)' _refine_diff_density_max 0.558 _refine_diff_density_min -0.492 _refine_diff_density_rms 0.079 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 430 _refine_ls_number_reflns 6658 _refine_ls_number_restraints 39 _refine_ls_R_factor_all 0.0674 _refine_ls_R_factor_gt 0.0389 _refine_ls_restrained_S_all 1.017 _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^)+(0.0275P)^2^+3.7084P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0722 _refine_ls_wR_factor_ref 0.0812 _refine_special_details ? _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. Restrained distances O5C-H9CB -2.2 with sigma of 0.02 C7C-C6 \\sim C7B-C6 \\sim C7A-C6 with sigma of 0.01 O5B-C7B \\sim O5C-C7C \\sim O5A-C7A with sigma of 0.01 O6A-C7A \\sim O6C-C7C \\sim O6B-C7B with sigma of 0.01 O6B-C8B \\sim O6C-C8C \\sim O6A-C8A with sigma of 0.01 C9C-C8C \\sim C9A-C8A \\sim C9B-C8B with sigma of 0.01 3. Restrained planarity C7A, C8A, O5A, O6A with sigma of 0.005 4. Uiso/Uaniso restraints and constraints Uanis(C7A) = Uanis(C7B) = Uanis(C7C) Uanis(O6B) = Uanis(O6A) = Uanis(O6C) Uanis(O5A) = Uanis(O5B) = Uanis(O5C) Uiso(C8B) = Uiso(C8C) = Uiso(C8A) Uiso(C9A) = Uiso(C9B) = Uiso(C9C) Uiso(H4) = Uiso(H5) 5. Same fragment restrains {C7A, C8A, C9A, O5A, O6A} sigma for 1-2: 0.02, 1-3: 0.04 as {C7B, C8B, C9B, O5B, O6B} {C7A, C8A, C9A, O5A, O6A} sigma for 1-2: 0.02, 1-3: 0.04 as {C7C, C8C, C9C, O5C, O6C} 6. Others 1*[Sof(C7A)+Sof(C8A)+Sof(H8AA)+Sof(H8AB)+Sof(C9A)+Sof(H9AA)+Sof(H9AB)+ Sof(H9AC)+Sof(O5A)+Sof(O6A)]+1*[Sof(C7B)+Sof(C8B)+Sof(H8BA)+Sof(H8BB)+Sof(C9B)+ Sof(H9BA)+Sof(H9BB)+Sof(H9BC)+Sof(O5B)+Sof(O6B)]+1*[Sof(C7C)+Sof(C8C)+ Sof(H8CA)+Sof(H8CB)+Sof(C9C)+Sof(H9CA)+Sof(H9CB)+Sof(H9CC)+Sof(O5C)+Sof(O6C)]= 1 with esd of 0.00001 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)= Sof(O5A)=Sof(O6A)=FVAR(1) Sof(C7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)= Sof(O5B)=Sof(O6B)=FVAR(2) Sof(C7C)=Sof(C8C)=Sof(H8CA)=Sof(H8CB)=Sof(C9C)=Sof(H9CA)=Sof(H9CB)=Sof(H9CC)= Sof(O5C)=Sof(O6C)=FVAR(3) 7.a Ternary CH refined with riding coordinates: C11(H11), C21(H21), C31(H31), C41(H41) 7.b Secondary CH2 refined with riding coordinates: C8A(H8AA,H8AB), C8B(H8BA,H8BB), C8C(H8CA,H8CB) 7.c Idealised Me refined as rotating group: C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C9C(H9CA,H9CB,H9CC), C12(H12A,H12B, H12C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C32(H32A, H32B,H32C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _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 Ru1 Ru 0.73564(2) 0.30734(3) 0.31798(2) 0.02132(8) Uani 1 1 d . . . . . P1 P 0.64815(4) 0.47203(9) 0.36016(4) 0.02258(18) Uani 1 1 d . . . . . P2 P 0.81414(4) 0.24435(9) 0.22982(4) 0.02548(19) Uani 1 1 d . . . . . O1 O 0.62372(11) 0.5966(2) 0.29910(10) 0.0257(5) Uani 1 1 d . . . . . O2 O 0.79548(11) 0.3461(2) 0.15910(11) 0.0313(5) Uani 1 1 d . . . . . O3 O 0.63309(13) 0.0454(3) 0.29305(14) 0.0492(7) Uani 1 1 d . . . . . O4 O 0.80990(15) 0.1601(4) 0.44464(14) 0.0706(10) Uani 1 1 d . . . . . C1 C 0.63680(16) 0.5550(3) 0.23193(14) 0.0227(7) Uani 1 1 d . . . . . C2 C 0.72984(16) 0.4195(4) 0.15627(15) 0.0247(7) Uani 1 1 d . . . . . C3 C 0.67171(17) 0.1412(4) 0.30276(17) 0.0291(7) Uani 1 1 d . . . . . C4 C 0.78245(18) 0.2145(4) 0.39916(19) 0.0396(9) Uani 1 1 d . . . . . C5 C 0.80577(16) 0.4800(4) 0.34054(15) 0.0267(7) Uani 1 1 d . . . . . C6 C 0.84839(18) 0.5704(4) 0.36165(17) 0.0345(8) Uani 1 1 d D . . . . C7A C 0.9069(7) 0.657(2) 0.3907(6) 0.044(3) Uani 0.258(3) 1 d D . P A 1 C8A C 0.9733(9) 0.745(2) 0.4895(12) 0.082(3) Uiso 0.258(3) 1 d D . P A 1 H8AA H 0.9992 0.8041 0.4554 0.099 Uiso 0.258(3) 1 calc R . P A 1 H8AB H 1.0093 0.6920 0.5188 0.099 Uiso 0.258(3) 1 calc R . P A 1 C9A C 0.9295(12) 0.851(2) 0.5340(11) 0.090(3) Uiso 0.258(3) 1 d D . P A 1 H9AA H 0.9611 0.9286 0.5536 0.135 Uiso 0.258(3) 1 calc GR . P A 1 H9AB H 0.9079 0.7940 0.5710 0.135 Uiso 0.258(3) 1 calc GR . P A 1 H9AC H 0.8917 0.8982 0.5058 0.135 Uiso 0.258(3) 1 calc GR . P A 1 O5A O 0.9282(9) 0.7740(18) 0.3657(9) 0.076(3) Uani 0.258(3) 1 d D . P A 1 O6A O 0.9272(7) 0.6328(15) 0.4536(7) 0.079(3) Uani 0.258(3) 1 d D . P A 1 C7B C 0.9011(12) 0.680(4) 0.3823(15) 0.044(3) Uani 0.429(3) 1 d D . P A 2 C8B C 0.9367(7) 0.8508(14) 0.4665(7) 0.082(3) Uiso 0.429(3) 1 d D . P A 2 H8BA H 0.9141 0.9474 0.4783 0.099 Uiso 0.429(3) 1 calc R . P A 2 H8BB H 0.9744 0.8698 0.4329 0.099 Uiso 0.429(3) 1 calc R . P A 2 C9B C 0.9686(7) 0.7751(17) 0.5306(6) 0.090(3) Uiso 0.429(3) 1 d D . P A 2 H9BA H 1.0057 0.8397 0.5513 0.135 Uiso 0.429(3) 1 calc GR . P A 2 H9BB H 0.9898 0.6788 0.5182 0.135 Uiso 0.429(3) 1 calc GR . P A 2 H9BC H 0.9308 0.7583 0.5635 0.135 Uiso 0.429(3) 1 calc GR . P A 2 O5B O 0.9533(6) 0.7188(12) 0.3504(7) 0.076(3) Uani 0.429(3) 1 d D . P A 2 O6B O 0.8827(7) 0.7454(18) 0.4382(8) 0.079(3) Uani 0.429(3) 1 d D . P A 2 C7C C 0.9022(15) 0.669(5) 0.3911(19) 0.044(3) Uani 0.313(3) 1 d D . P A 3 C8C C 0.9413(10) 0.813(2) 0.4880(11) 0.082(3) Uiso 0.313(3) 1 d D . P A 3 H8CA H 0.9228 0.8466 0.5323 0.099 Uiso 0.313(3) 1 calc R . P A 3 H8CB H 0.9504 0.9013 0.4591 0.099 Uiso 0.313(3) 1 calc R . P A 3 C9C C 1.0098(9) 0.720(2) 0.4989(10) 0.090(3) Uiso 0.313(3) 1 d D . P A 3 H9CA H 1.0402 0.7666 0.5346 0.135 Uiso 0.313(3) 1 calc GR . P A 3 H9CB H 1.0359 0.7159 0.4561 0.135 Uiso 0.313(3) 1 calc DGR . P A 3 H9CC H 0.9973 0.6180 0.5129 0.135 Uiso 0.313(3) 1 calc GR . P A 3 O5C O 0.9634(9) 0.6565(18) 0.3707(8) 0.076(3) Uani 0.313(3) 1 d D . P A 3 O6C O 0.8902(10) 0.710(3) 0.4534(10) 0.079(3) Uani 0.313(3) 1 d D . P A 3 C11 C 0.66429(18) 0.6045(4) 0.43128(15) 0.0318(8) Uani 1 1 d . . . . . H11 H 0.6168 0.6228 0.4521 0.038 Uiso 1 1 calc R . . . . C12 C 0.71239(19) 0.5351(4) 0.48751(16) 0.0402(9) Uani 1 1 d . . . . . H12A H 0.6933 0.4370 0.5002 0.060 Uiso 1 1 calc GR . . . . H12B H 0.7136 0.6009 0.5276 0.060 Uiso 1 1 calc GR . . . . H12C H 0.7610 0.5231 0.4707 0.060 Uiso 1 1 calc GR . . . . C13 C 0.6920(2) 0.7571(4) 0.40881(18) 0.0424(9) Uani 1 1 d . . . . . H13A H 0.7366 0.7439 0.3842 0.064 Uiso 1 1 calc GR . . . . H13B H 0.7012 0.8202 0.4491 0.064 Uiso 1 1 calc GR . . . . H13C H 0.6562 0.8054 0.3786 0.064 Uiso 1 1 calc GR . . . . C21 C 0.56166(16) 0.3869(4) 0.37963(15) 0.0280(7) Uani 1 1 d . . . . . H21 H 0.5511 0.3128 0.3424 0.034 Uiso 1 1 calc R . . . . C22 C 0.56730(19) 0.2969(5) 0.44611(17) 0.0453(10) Uani 1 1 d . . . . . H22A H 0.6080 0.2279 0.4442 0.068 Uiso 1 1 calc GR . . . . H22B H 0.5231 0.2396 0.4518 0.068 Uiso 1 1 calc GR . . . . H22C H 0.5744 0.3655 0.4848 0.068 Uiso 1 1 calc GR . . . . C23 C 0.49892(18) 0.4964(4) 0.3787(2) 0.0469(10) Uani 1 1 d . . . . . H23A H 0.5071 0.5729 0.4139 0.070 Uiso 1 1 calc GR . . . . H23B H 0.4546 0.4420 0.3877 0.070 Uiso 1 1 calc GR . . . . H23C H 0.4948 0.5445 0.3337 0.070 Uiso 1 1 calc GR . . . . C31 C 0.91138(16) 0.2788(4) 0.23669(18) 0.0331(8) Uani 1 1 d . . . . . H31 H 0.9343 0.2069 0.2048 0.040 Uiso 1 1 calc R . . . . C32 C 0.94180(18) 0.2440(4) 0.30794(19) 0.0443(9) Uani 1 1 d . . . . . H32A H 0.9256 0.3200 0.3402 0.066 Uiso 1 1 calc GR . . . . H32B H 0.9942 0.2445 0.3072 0.066 Uiso 1 1 calc GR . . . . H32C H 0.9252 0.1450 0.3223 0.066 Uiso 1 1 calc GR . . . . C33 C 0.93237(18) 0.4358(4) 0.2135(2) 0.0442(9) Uani 1 1 d . . . . . H33A H 0.9166 0.4506 0.1658 0.066 Uiso 1 1 calc GR . . . . H33B H 0.9845 0.4471 0.2174 0.066 Uiso 1 1 calc GR . . . . H33C H 0.9095 0.5105 0.2424 0.066 Uiso 1 1 calc GR . . . . C41 C 0.80674(18) 0.0535(4) 0.19499(19) 0.0399(9) Uani 1 1 d . . . . . H41 H 0.7545 0.0333 0.1873 0.048 Uiso 1 1 calc R . . . . C42 C 0.8340(2) -0.0611(4) 0.2475(2) 0.0617(13) Uani 1 1 d . . . . . H42A H 0.8859 -0.0502 0.2542 0.092 Uiso 1 1 calc GR . . . . H42B H 0.8229 -0.1624 0.2310 0.092 Uiso 1 1 calc GR . . . . H42C H 0.8105 -0.0443 0.2911 0.092 Uiso 1 1 calc GR . . . . C43 C 0.8419(2) 0.0328(5) 0.1258(2) 0.0643(13) Uani 1 1 d . . . . . H43A H 0.8251 0.1112 0.0942 0.096 Uiso 1 1 calc GR . . . . H43B H 0.8291 -0.0657 0.1070 0.096 Uiso 1 1 calc GR . . . . H43C H 0.8941 0.0396 0.1320 0.096 Uiso 1 1 calc GR . . . . B1 B 0.68463(18) 0.3957(4) 0.22852(17) 0.0204(7) Uani 1 1 d . . . . . B2 B 0.7226(2) 0.5734(4) 0.20691(19) 0.0260(8) Uani 1 1 d . . . . . H2 H 0.7651(15) 0.619(3) 0.2395(14) 0.024(8) Uiso 1 1 d . . . . . B3 B 0.65458(19) 0.3094(5) 0.15002(18) 0.0278(8) Uani 1 1 d . . . . . H3 H 0.6625(15) 0.193(3) 0.1431(14) 0.028(8) Uiso 1 1 d . . . . . B4 B 0.59256(19) 0.4000(4) 0.20056(18) 0.0235(8) Uani 1 1 d . . . . . H4 H 0.5535(15) 0.349(3) 0.2306(15) 0.028(6) Uiso 1 1 d . . . . . B5 B 0.7194(2) 0.5941(5) 0.11847(19) 0.0330(9) Uani 1 1 d . . . . . H5 H 0.7630(16) 0.647(3) 0.0956(15) 0.028(6) Uiso 1 1 d . . . . . B6 B 0.6776(2) 0.4319(5) 0.08259(19) 0.0339(9) Uani 1 1 d . . . . . H6 H 0.6971(17) 0.388(4) 0.0358(17) 0.046(10) Uiso 1 1 d . . . . . B7 B 0.5881(2) 0.4246(5) 0.11138(19) 0.0320(9) Uani 1 1 d . . . . . H7 H 0.5439(16) 0.378(4) 0.0803(15) 0.035(9) Uiso 1 1 d . . . . . B8 B 0.5752(2) 0.5806(4) 0.16632(18) 0.0289(8) Uani 1 1 d . . . . . H8 H 0.5261(17) 0.633(4) 0.1764(15) 0.034(9) Uiso 1 1 d . . . . . B9 B 0.6560(2) 0.6873(5) 0.17008(19) 0.0313(8) Uani 1 1 d . . . . . H9 H 0.6549(16) 0.803(4) 0.1842(15) 0.033(9) Uiso 1 1 d . . . . . B10 B 0.6280(2) 0.6006(5) 0.0924(2) 0.0361(10) Uani 1 1 d . . . . . H10 H 0.6117(17) 0.669(4) 0.0514(16) 0.039(9) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01849(13) 0.02027(12) 0.02525(13) 0.00325(11) 0.00163(9) -0.00069(11) P1 0.0244(4) 0.0250(4) 0.0183(4) -0.0005(3) 0.0021(3) -0.0007(3) P2 0.0183(4) 0.0228(4) 0.0355(5) -0.0027(4) 0.0034(4) 0.0000(3) O1 0.0348(13) 0.0233(12) 0.0191(11) -0.0013(9) 0.0047(9) 0.0073(9) O2 0.0232(12) 0.0394(14) 0.0320(12) 0.0020(10) 0.0121(10) 0.0056(10) O3 0.0421(16) 0.0300(14) 0.076(2) 0.0030(13) 0.0046(14) -0.0130(12) O4 0.0535(19) 0.103(3) 0.0551(18) 0.0425(18) -0.0041(15) 0.0190(17) C1 0.0270(17) 0.0210(16) 0.0202(16) 0.0000(12) 0.0035(13) 0.0017(13) C2 0.0204(16) 0.0314(18) 0.0226(16) -0.0008(13) 0.0057(13) 0.0000(13) C3 0.0259(18) 0.0255(17) 0.0362(19) 0.0077(15) 0.0036(14) 0.0023(14) C4 0.0255(18) 0.048(2) 0.045(2) 0.0130(18) 0.0052(16) 0.0026(16) C5 0.0227(17) 0.0326(18) 0.0249(17) 0.0004(14) 0.0036(13) -0.0013(14) C6 0.0313(19) 0.036(2) 0.036(2) -0.0013(16) 0.0047(16) -0.0055(16) C7A 0.039(3) 0.057(5) 0.037(5) 0.002(5) -0.005(3) -0.021(3) O5A 0.064(6) 0.104(10) 0.061(6) 0.000(4) 0.015(4) -0.058(6) O6A 0.058(4) 0.097(8) 0.082(6) -0.050(5) -0.005(4) -0.030(4) C7B 0.039(3) 0.057(5) 0.037(5) 0.002(5) -0.005(3) -0.021(3) O5B 0.064(6) 0.104(10) 0.061(6) 0.000(4) 0.015(4) -0.058(6) O6B 0.058(4) 0.097(8) 0.082(6) -0.050(5) -0.005(4) -0.030(4) C7C 0.039(3) 0.057(5) 0.037(5) 0.002(5) -0.005(3) -0.021(3) O5C 0.064(6) 0.104(10) 0.061(6) 0.000(4) 0.015(4) -0.058(6) O6C 0.058(4) 0.097(8) 0.082(6) -0.050(5) -0.005(4) -0.030(4) C11 0.036(2) 0.037(2) 0.0227(17) -0.0066(14) 0.0045(15) -0.0026(15) C12 0.051(2) 0.049(2) 0.0211(18) -0.0066(16) 0.0003(16) -0.0052(18) C13 0.056(2) 0.036(2) 0.036(2) -0.0126(16) 0.0013(18) -0.0077(18) C21 0.0240(17) 0.0364(19) 0.0238(17) -0.0002(14) 0.0059(13) -0.0017(14) C22 0.039(2) 0.066(3) 0.0311(19) 0.0134(19) 0.0061(16) -0.014(2) C23 0.030(2) 0.056(3) 0.055(2) -0.006(2) 0.0106(18) 0.0043(18) C31 0.0184(16) 0.035(2) 0.046(2) -0.0104(16) 0.0059(15) -0.0015(14) C32 0.0250(19) 0.045(2) 0.062(3) -0.0056(19) -0.0066(18) 0.0064(16) C33 0.0274(19) 0.044(2) 0.061(3) -0.0036(19) 0.0105(18) -0.0119(17) C41 0.0241(19) 0.0281(19) 0.068(3) -0.0168(18) 0.0006(17) -0.0039(15) C42 0.052(3) 0.021(2) 0.111(4) -0.005(2) -0.011(3) 0.0036(18) C43 0.053(3) 0.063(3) 0.077(3) -0.042(2) 0.008(2) 0.005(2) B1 0.0206(18) 0.0203(18) 0.0204(17) -0.0019(14) 0.0039(14) -0.0002(14) B2 0.029(2) 0.0202(18) 0.029(2) 0.0047(15) 0.0051(16) -0.0034(15) B3 0.0259(19) 0.032(2) 0.0260(19) -0.0052(17) 0.0036(15) -0.0013(17) B4 0.0217(19) 0.026(2) 0.0230(19) -0.0003(15) 0.0030(15) 0.0009(15) B5 0.034(2) 0.038(2) 0.027(2) 0.0098(17) 0.0062(17) -0.0012(18) B6 0.035(2) 0.046(2) 0.021(2) -0.0031(18) 0.0009(17) -0.0006(19) B7 0.027(2) 0.046(2) 0.0225(19) -0.0041(17) -0.0028(16) 0.0003(18) B8 0.027(2) 0.035(2) 0.0243(19) 0.0052(16) -0.0011(16) 0.0056(17) B9 0.040(2) 0.025(2) 0.028(2) 0.0108(17) 0.0039(17) 0.0031(18) B10 0.038(2) 0.047(3) 0.024(2) 0.0097(18) 0.0015(17) 0.0048(19) _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 Ru1 P1 2.3640(8) . ? Ru1 P2 2.3627(9) . ? Ru1 C3 1.922(3) . ? Ru1 C4 1.973(4) . ? Ru1 C5 2.062(3) . ? Ru1 B1 2.121(3) . ? P1 O1 1.685(2) . ? P1 C11 1.844(3) . ? P1 C21 1.835(3) . ? P2 O2 1.683(2) . ? P2 C31 1.844(3) . ? P2 C41 1.838(3) . ? O1 C1 1.394(3) . ? O2 C2 1.390(3) . ? O3 C3 1.132(4) . ? O4 C4 1.124(4) . ? C1 B1 1.682(4) . ? C1 B2 1.696(5) . ? C1 B4 1.716(4) . ? C1 B8 1.715(5) . ? C1 B9 1.735(5) . ? C2 B1 1.680(4) . ? C2 B2 1.701(5) . ? C2 B3 1.717(5) . ? C2 B5 1.733(5) . ? C2 B6 1.722(5) . ? C5 C6 1.199(4) . ? C6 C7A 1.442(9) . ? C6 C7B 1.436(7) . ? C6 C7C 1.442(8) . ? C7A O5A 1.225(12) . ? C7A O6A 1.296(10) . ? C8A H8AA 0.9900 . ? C8A H8AB 0.9900 . ? C8A C9A 1.539(12) . ? C8A O6A 1.482(10) . ? C9A H9AA 0.9800 . ? C9A H9AB 0.9800 . ? C9A H9AC 0.9800 . ? C7B O5B 1.223(12) . ? C7B O6B 1.296(9) . ? C8B H8BA 0.9900 . ? C8B H8BB 0.9900 . ? C8B C9B 1.532(12) . ? C8B O6B 1.475(8) . ? C9B H9BA 0.9800 . ? C9B H9BB 0.9800 . ? C9B H9BC 0.9800 . ? C7C O5C 1.227(13) . ? C7C O6C 1.297(10) . ? C8C H8CA 0.9900 . ? C8C H8CB 0.9900 . ? C8C C9C 1.534(12) . ? C8C O6C 1.476(9) . ? C9C H9CA 0.9800 . ? C9C H9CB 0.9800 . ? C9C H9CC 0.9800 . ? C11 H11 1.0000 . ? C11 C12 1.531(4) . ? C11 C13 1.527(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C21 H21 1.0000 . ? C21 C22 1.530(4) . ? C21 C23 1.526(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C31 H31 1.0000 . ? C31 C32 1.523(5) . ? C31 C33 1.528(5) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C41 H41 1.0000 . ? C41 C42 1.528(5) . ? C41 C43 1.532(5) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? B1 B2 1.792(5) . ? B1 B3 1.794(5) . ? B1 B4 1.791(5) . ? B2 H2 1.08(3) . ? B2 B5 1.739(5) . ? B2 B9 1.747(5) . ? B3 H3 1.06(3) . ? B3 B4 1.743(5) . ? B3 B6 1.775(5) . ? B3 B7 1.765(5) . ? B4 H4 1.05(3) . ? B4 B7 1.758(5) . ? B4 B8 1.772(5) . ? B5 H5 1.05(3) . ? B5 B6 1.780(6) . ? B5 B9 1.784(6) . ? B5 B10 1.768(6) . ? B6 H6 1.07(3) . ? B6 B7 1.779(5) . ? B6 B10 1.780(6) . ? B7 H7 1.09(3) . ? B7 B8 1.780(5) . ? B7 B10 1.782(6) . ? B8 H8 1.05(3) . ? B8 B9 1.785(6) . ? B8 B10 1.782(5) . ? B9 H9 1.07(3) . ? B9 B10 1.771(6) . ? B10 H10 1.05(3) . ? 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 P2 Ru1 P1 148.43(3) . . ? C3 Ru1 P1 95.80(10) . . ? C3 Ru1 P2 95.69(10) . . ? C3 Ru1 C4 93.45(14) . . ? C3 Ru1 C5 176.28(13) . . ? C3 Ru1 B1 84.04(13) . . ? C4 Ru1 P1 105.98(11) . . ? C4 Ru1 P2 102.55(10) . . ? C4 Ru1 C5 82.93(14) . . ? C4 Ru1 B1 177.00(14) . . ? C5 Ru1 P1 84.38(9) . . ? C5 Ru1 P2 86.00(9) . . ? C5 Ru1 B1 99.60(12) . . ? B1 Ru1 P1 75.97(9) . . ? B1 Ru1 P2 76.11(9) . . ? O1 P1 Ru1 109.83(8) . . ? O1 P1 C11 98.44(13) . . ? O1 P1 C21 101.40(13) . . ? C11 P1 Ru1 124.19(11) . . ? C21 P1 Ru1 115.88(11) . . ? C21 P1 C11 103.59(15) . . ? O2 P2 Ru1 110.67(8) . . ? O2 P2 C31 98.68(13) . . ? O2 P2 C41 100.58(15) . . ? C31 P2 Ru1 122.52(11) . . ? C41 P2 Ru1 116.69(12) . . ? C41 P2 C31 104.20(15) . . ? C1 O1 P1 116.17(17) . . ? C2 O2 P2 116.69(18) . . ? O1 C1 B1 111.7(2) . . ? O1 C1 B2 116.0(2) . . ? O1 C1 B4 117.2(2) . . ? O1 C1 B8 122.6(2) . . ? O1 C1 B9 121.4(2) . . ? B1 C1 B2 64.09(19) . . ? B1 C1 B4 63.59(19) . . ? B1 C1 B8 115.4(2) . . ? B1 C1 B9 115.3(2) . . ? B2 C1 B4 115.1(2) . . ? B2 C1 B8 113.0(2) . . ? B2 C1 B9 61.2(2) . . ? B4 C1 B9 114.0(2) . . ? B8 C1 B4 62.2(2) . . ? B8 C1 B9 62.3(2) . . ? O2 C2 B1 111.8(2) . . ? O2 C2 B2 116.2(2) . . ? O2 C2 B3 116.9(3) . . ? O2 C2 B5 122.0(3) . . ? O2 C2 B6 122.9(2) . . ? B1 C2 B2 64.02(19) . . ? B1 C2 B3 63.74(19) . . ? B1 C2 B5 114.8(2) . . ? B1 C2 B6 115.2(2) . . ? B2 C2 B3 115.1(2) . . ? B2 C2 B5 60.8(2) . . ? B2 C2 B6 112.5(3) . . ? B3 C2 B5 113.7(3) . . ? B3 C2 B6 62.2(2) . . ? B6 C2 B5 62.0(2) . . ? O3 C3 Ru1 178.5(3) . . ? O4 C4 Ru1 178.7(3) . . ? C6 C5 Ru1 171.3(3) . . ? C5 C6 C7A 170.1(9) . . ? C5 C6 C7B 176.1(11) . . ? C5 C6 C7C 175(3) . . ? O5A C7A C6 123.4(13) . . ? O5A C7A O6A 115.6(12) . . ? O6A C7A C6 118.9(11) . . ? H8AA C8A H8AB 107.9 . . ? C9A C8A H8AA 109.2 . . ? C9A C8A H8AB 109.2 . . ? O6A C8A H8AA 109.2 . . ? O6A C8A H8AB 109.2 . . ? O6A C8A C9A 111.9(14) . . ? C8A C9A H9AA 109.5 . . ? C8A C9A H9AB 109.5 . . ? C8A C9A H9AC 109.5 . . ? H9AA C9A H9AB 109.5 . . ? H9AA C9A H9AC 109.5 . . ? H9AB C9A H9AC 109.5 . . ? C7A O6A C8A 119.2(13) . . ? O5B C7B C6 126.9(11) . . ? O5B C7B O6B 122.3(11) . . ? O6B C7B C6 110.4(10) . . ? H8BA C8B H8BB 108.7 . . ? C9B C8B H8BA 110.6 . . ? C9B C8B H8BB 110.6 . . ? O6B C8B H8BA 110.6 . . ? O6B C8B H8BB 110.6 . . ? O6B C8B C9B 105.8(10) . . ? C8B C9B H9BA 109.5 . . ? C8B C9B H9BB 109.5 . . ? C8B C9B H9BC 109.5 . . ? H9BA C9B H9BB 109.5 . . ? H9BA C9B H9BC 109.5 . . ? H9BB C9B H9BC 109.5 . . ? C7B O6B C8B 114.2(10) . . ? O5C C7C C6 117.5(17) . . ? O5C C7C O6C 121(3) . . ? O6C C7C C6 114.2(15) . . ? H8CA C8C H8CB 108.9 . . ? C9C C8C H8CA 110.8 . . ? C9C C8C H8CB 110.8 . . ? O6C C8C H8CA 110.8 . . ? O6C C8C H8CB 110.8 . . ? O6C C8C C9C 104.7(14) . . ? C8C C9C H9CA 109.5 . . ? C8C C9C H9CB 109.5 . . ? C8C C9C H9CC 109.5 . . ? H9CA C9C H9CB 109.5 . . ? H9CA C9C H9CC 109.5 . . ? H9CB C9C H9CC 109.5 . . ? C7C O6C C8C 118.7(14) . . ? P1 C11 H11 106.5 . . ? C12 C11 P1 111.3(2) . . ? C12 C11 H11 106.5 . . ? C13 C11 P1 113.9(2) . . ? C13 C11 H11 106.5 . . ? C13 C11 C12 111.7(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? P1 C21 H21 106.2 . . ? C22 C21 P1 110.7(2) . . ? C22 C21 H21 106.2 . . ? C23 C21 P1 114.4(2) . . ? C23 C21 H21 106.2 . . ? C23 C21 C22 112.4(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? P2 C31 H31 106.6 . . ? C32 C31 P2 112.0(2) . . ? C32 C31 H31 106.6 . . ? C32 C31 C33 111.5(3) . . ? C33 C31 P2 113.1(2) . . ? C33 C31 H31 106.6 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? P2 C41 H41 106.6 . . ? C42 C41 P2 110.6(3) . . ? C42 C41 H41 106.6 . . ? C42 C41 C43 111.7(3) . . ? C43 C41 P2 114.2(3) . . ? C43 C41 H41 106.6 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C1 B1 Ru1 120.6(2) . . ? C1 B1 B2 58.35(19) . . ? C1 B1 B3 104.1(2) . . ? C1 B1 B4 59.14(18) . . ? C2 B1 Ru1 121.1(2) . . ? C2 B1 C1 101.9(2) . . ? C2 B1 B2 58.55(19) . . ? C2 B1 B3 59.12(19) . . ? C2 B1 B4 104.0(2) . . ? B2 B1 Ru1 110.6(2) . . ? B2 B1 B3 107.1(2) . . ? B3 B1 Ru1 132.0(2) . . ? B4 B1 Ru1 131.7(2) . . ? B4 B1 B2 107.0(2) . . ? B4 B1 B3 58.19(19) . . ? C1 B2 C2 100.5(2) . . ? C1 B2 B1 57.56(18) . . ? C1 B2 H2 123.3(15) . . ? C1 B2 B5 106.9(3) . . ? C1 B2 B9 60.5(2) . . ? C2 B2 B1 57.43(18) . . ? C2 B2 H2 125.3(15) . . ? C2 B2 B5 60.5(2) . . ? C2 B2 B9 107.3(3) . . ? B1 B2 H2 119.0(15) . . ? B5 B2 B1 109.0(3) . . ? B5 B2 H2 123.2(15) . . ? B5 B2 B9 61.6(2) . . ? B9 B2 B1 109.3(3) . . ? B9 B2 H2 121.5(15) . . ? C2 B3 B1 57.14(18) . . ? C2 B3 H3 117.0(16) . . ? C2 B3 B4 104.5(3) . . ? C2 B3 B6 59.1(2) . . ? C2 B3 B7 105.2(3) . . ? B1 B3 H3 119.3(16) . . ? B4 B3 B1 60.82(19) . . ? B4 B3 H3 128.7(16) . . ? B4 B3 B6 108.3(3) . . ? B4 B3 B7 60.1(2) . . ? B6 B3 B1 107.2(3) . . ? B6 B3 H3 118.1(16) . . ? B7 B3 B1 108.4(3) . . ? B7 B3 H3 128.0(16) . . ? B7 B3 B6 60.3(2) . . ? C1 B4 B1 57.27(18) . . ? C1 B4 B3 104.8(2) . . ? C1 B4 H4 119.0(16) . . ? C1 B4 B7 105.2(3) . . ? C1 B4 B8 58.88(19) . . ? B1 B4 H4 119.7(16) . . ? B3 B4 B1 61.00(19) . . ? B3 B4 H4 126.7(16) . . ? B3 B4 B7 60.6(2) . . ? B3 B4 B8 109.0(3) . . ? B7 B4 B1 108.9(2) . . ? B7 B4 H4 126.4(16) . . ? B7 B4 B8 60.6(2) . . ? B8 B4 B1 107.4(2) . . ? B8 B4 H4 118.8(16) . . ? C2 B5 B2 58.66(19) . . ? C2 B5 H5 120.3(17) . . ? C2 B5 B6 58.7(2) . . ? C2 B5 B9 104.3(2) . . ? C2 B5 B10 104.4(3) . . ? B2 B5 H5 117.7(16) . . ? B2 B5 B6 108.0(3) . . ? B2 B5 B9 59.4(2) . . ? B2 B5 B10 107.2(3) . . ? B6 B5 H5 122.2(16) . . ? B6 B5 B9 108.1(3) . . ? B9 B5 H5 124.5(17) . . ? B10 B5 H5 128.0(16) . . ? B10 B5 B6 60.2(2) . . ? B10 B5 B9 59.8(2) . . ? C2 B6 B3 58.78(19) . . ? C2 B6 B5 59.3(2) . . ? C2 B6 H6 119.6(18) . . ? C2 B6 B7 104.4(2) . . ? C2 B6 B10 104.4(3) . . ? B3 B6 B5 108.7(3) . . ? B3 B6 H6 120.3(18) . . ? B3 B6 B7 59.6(2) . . ? B3 B6 B10 107.7(3) . . ? B5 B6 H6 118.7(18) . . ? B5 B6 B10 59.6(2) . . ? B7 B6 B5 108.1(3) . . ? B7 B6 H6 127.1(18) . . ? B7 B6 B10 60.1(2) . . ? B10 B6 H6 126.4(18) . . ? B3 B7 B6 60.1(2) . . ? B3 B7 H7 122.0(17) . . ? B3 B7 B8 107.7(3) . . ? B3 B7 B10 108.0(3) . . ? B4 B7 B3 59.3(2) . . ? B4 B7 B6 107.5(3) . . ? B4 B7 H7 121.2(16) . . ? B4 B7 B8 60.1(2) . . ? B4 B7 B10 108.0(3) . . ? B6 B7 H7 122.7(16) . . ? B6 B7 B8 107.9(3) . . ? B6 B7 B10 60.0(2) . . ? B8 B7 H7 121.2(16) . . ? B8 B7 B10 60.0(2) . . ? B10 B7 H7 122.1(17) . . ? C1 B8 B4 58.92(19) . . ? C1 B8 B7 104.3(3) . . ? C1 B8 H8 119.2(17) . . ? C1 B8 B9 59.40(19) . . ? C1 B8 B10 104.1(3) . . ? B4 B8 B7 59.3(2) . . ? B4 B8 H8 119.2(17) . . ? B4 B8 B9 108.9(3) . . ? B4 B8 B10 107.3(3) . . ? B7 B8 H8 126.7(17) . . ? B7 B8 B9 108.3(3) . . ? B7 B8 B10 60.0(2) . . ? B9 B8 H8 119.5(17) . . ? B10 B8 H8 127.7(17) . . ? B10 B8 B9 59.5(2) . . ? C1 B9 B2 58.31(19) . . ? C1 B9 B5 103.3(3) . . ? C1 B9 B8 58.31(19) . . ? C1 B9 H9 118.2(16) . . ? C1 B9 B10 103.8(3) . . ? B2 B9 B5 59.0(2) . . ? B2 B9 B8 107.3(3) . . ? B2 B9 H9 118.4(16) . . ? B2 B9 B10 106.8(3) . . ? B5 B9 B8 107.6(3) . . ? B5 B9 H9 127.9(16) . . ? B8 B9 H9 120.3(16) . . ? B10 B9 B5 59.7(2) . . ? B10 B9 B8 60.2(2) . . ? B10 B9 H9 129.5(16) . . ? B5 B10 B6 60.2(2) . . ? B5 B10 B7 108.5(3) . . ? B5 B10 B8 108.4(3) . . ? B5 B10 B9 60.6(2) . . ? B5 B10 H10 119.8(18) . . ? B6 B10 B7 59.9(2) . . ? B6 B10 B8 107.7(3) . . ? B6 B10 H10 123.6(18) . . ? B7 B10 B8 59.9(2) . . ? B7 B10 H10 124.2(18) . . ? B8 B10 H10 121.5(18) . . ? B9 B10 B6 108.7(3) . . ? B9 B10 B7 108.8(3) . . ? B9 B10 B8 60.3(2) . . ? B9 B10 H10 118.1(18) . . ? 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 Ru1 P1 O1 C1 21.5(2) . . . . ? Ru1 P1 C11 C12 -38.6(3) . . . . ? Ru1 P1 C11 C13 88.7(3) . . . . ? Ru1 P1 C21 C22 75.1(3) . . . . ? Ru1 P1 C21 C23 -156.6(2) . . . . ? Ru1 P2 O2 C2 -15.2(2) . . . . ? Ru1 P2 C31 C32 40.1(3) . . . . ? Ru1 P2 C31 C33 -86.9(3) . . . . ? Ru1 P2 C41 C42 -69.9(3) . . . . ? Ru1 P2 C41 C43 163.1(2) . . . . ? Ru1 B1 B2 C1 -114.0(2) . . . . ? Ru1 B1 B2 C2 114.6(2) . . . . ? Ru1 B1 B2 B5 147.6(2) . . . . ? Ru1 B1 B2 B9 -146.7(2) . . . . ? Ru1 B1 B3 C2 -105.7(3) . . . . ? Ru1 B1 B3 B4 119.7(3) . . . . ? Ru1 B1 B3 B6 -138.5(3) . . . . ? Ru1 B1 B3 B7 157.8(2) . . . . ? Ru1 B1 B4 C1 105.1(3) . . . . ? Ru1 B1 B4 B3 -120.1(3) . . . . ? Ru1 B1 B4 B7 -158.5(2) . . . . ? Ru1 B1 B4 B8 137.4(3) . . . . ? P1 O1 C1 B1 -7.5(3) . . . . ? P1 O1 C1 B2 -78.2(3) . . . . ? P1 O1 C1 B4 63.1(3) . . . . ? P1 O1 C1 B8 135.9(2) . . . . ? P1 O1 C1 B9 -148.9(2) . . . . ? P2 O2 C2 B1 3.0(3) . . . . ? P2 O2 C2 B2 73.8(3) . . . . ? P2 O2 C2 B3 -67.6(3) . . . . ? P2 O2 C2 B5 144.4(2) . . . . ? P2 O2 C2 B6 -140.4(2) . . . . ? O1 P1 C11 C12 -159.6(2) . . . . ? O1 P1 C11 C13 -32.3(3) . . . . ? O1 P1 C21 C22 -166.1(2) . . . . ? O1 P1 C21 C23 -37.8(3) . . . . ? O1 C1 B1 Ru1 -12.6(3) . . . . ? O1 C1 B1 C2 -150.2(2) . . . . ? O1 C1 B1 B2 -109.3(3) . . . . ? O1 C1 B1 B3 149.0(2) . . . . ? O1 C1 B1 B4 110.5(3) . . . . ? O1 C1 B2 C2 142.8(2) . . . . ? O1 C1 B2 B1 102.8(3) . . . . ? O1 C1 B2 B5 -155.1(3) . . . . ? O1 C1 B2 B9 -113.2(3) . . . . ? O1 C1 B4 B1 -102.1(3) . . . . ? O1 C1 B4 B3 -142.1(3) . . . . ? O1 C1 B4 B7 155.0(2) . . . . ? O1 C1 B4 B8 114.4(3) . . . . ? O1 C1 B8 B4 -106.0(3) . . . . ? O1 C1 B8 B7 -145.8(3) . . . . ? O1 C1 B8 B9 111.3(3) . . . . ? O1 C1 B8 B10 152.1(3) . . . . ? O1 C1 B9 B2 104.5(3) . . . . ? O1 C1 B9 B5 144.3(3) . . . . ? O1 C1 B9 B8 -113.1(3) . . . . ? O1 C1 B9 B10 -154.1(3) . . . . ? O2 P2 C31 C32 161.5(2) . . . . ? O2 P2 C31 C33 34.5(3) . . . . ? O2 P2 C41 C42 170.4(2) . . . . ? O2 P2 C41 C43 43.4(3) . . . . ? O2 C2 B1 Ru1 13.1(3) . . . . ? O2 C2 B1 C1 150.3(2) . . . . ? O2 C2 B1 B2 109.6(3) . . . . ? O2 C2 B1 B3 -110.3(3) . . . . ? O2 C2 B1 B4 -148.9(2) . . . . ? O2 C2 B2 C1 -142.7(2) . . . . ? O2 C2 B2 B1 -102.7(3) . . . . ? O2 C2 B2 B5 113.6(3) . . . . ? O2 C2 B2 B9 155.1(3) . . . . ? O2 C2 B3 B1 102.3(3) . . . . ? O2 C2 B3 B4 142.2(3) . . . . ? O2 C2 B3 B6 -114.8(3) . . . . ? O2 C2 B3 B7 -155.3(2) . . . . ? O2 C2 B5 B2 -104.4(3) . . . . ? O2 C2 B5 B6 113.1(3) . . . . ? O2 C2 B5 B9 -144.1(3) . . . . ? O2 C2 B5 B10 154.0(3) . . . . ? O2 C2 B6 B3 105.6(3) . . . . ? O2 C2 B6 B5 -111.7(3) . . . . ? O2 C2 B6 B7 145.5(3) . . . . ? O2 C2 B6 B10 -152.3(3) . . . . ? C1 B1 B2 C2 -131.4(2) . . . . ? C1 B1 B2 B5 -98.4(3) . . . . ? C1 B1 B2 B9 -32.8(2) . . . . ? C1 B1 B3 C2 95.7(2) . . . . ? C1 B1 B3 B4 -39.0(2) . . . . ? C1 B1 B3 B6 62.8(3) . . . . ? C1 B1 B3 B7 -0.9(3) . . . . ? C1 B1 B4 B3 134.7(3) . . . . ? C1 B1 B4 B7 96.3(3) . . . . ? C1 B1 B4 B8 32.3(2) . . . . ? C1 B2 B5 C2 -92.6(3) . . . . ? C1 B2 B5 B6 -59.5(3) . . . . ? C1 B2 B5 B9 41.4(2) . . . . ? C1 B2 B5 B10 4.0(3) . . . . ? C1 B2 B9 B5 -133.4(3) . . . . ? C1 B2 B9 B8 -32.9(2) . . . . ? C1 B2 B9 B10 -96.1(3) . . . . ? C1 B4 B7 B3 98.7(3) . . . . ? C1 B4 B7 B6 61.3(3) . . . . ? C1 B4 B7 B8 -39.7(2) . . . . ? C1 B4 B7 B10 -2.0(3) . . . . ? C1 B4 B8 B7 133.9(3) . . . . ? C1 B4 B8 B9 33.4(2) . . . . ? C1 B4 B8 B10 96.4(3) . . . . ? C1 B8 B9 B2 32.9(2) . . . . ? C1 B8 B9 B5 95.1(3) . . . . ? C1 B8 B9 B10 132.6(3) . . . . ? C1 B8 B10 B5 -2.6(4) . . . . ? C1 B8 B10 B6 61.1(3) . . . . ? C1 B8 B10 B7 98.6(3) . . . . ? C1 B8 B10 B9 -40.8(2) . . . . ? C1 B9 B10 B5 -97.5(3) . . . . ? C1 B9 B10 B6 -60.1(3) . . . . ? C1 B9 B10 B7 3.6(3) . . . . ? C1 B9 B10 B8 40.1(2) . . . . ? C2 B1 B2 C1 131.4(2) . . . . ? C2 B1 B2 B5 33.0(2) . . . . ? C2 B1 B2 B9 98.7(3) . . . . ? C2 B1 B3 B4 -134.6(3) . . . . ? C2 B1 B3 B6 -32.8(2) . . . . ? C2 B1 B3 B7 -96.5(3) . . . . ? C2 B1 B4 C1 -95.7(2) . . . . ? C2 B1 B4 B3 39.0(2) . . . . ? C2 B1 B4 B7 0.6(3) . . . . ? C2 B1 B4 B8 -63.4(3) . . . . ? C2 B2 B5 B6 33.2(2) . . . . ? C2 B2 B5 B9 134.1(3) . . . . ? C2 B2 B5 B10 96.7(3) . . . . ? C2 B2 B9 C1 92.4(2) . . . . ? C2 B2 B9 B5 -40.9(2) . . . . ? C2 B2 B9 B8 59.5(3) . . . . ? C2 B2 B9 B10 -3.7(3) . . . . ? C2 B3 B4 C1 0.0(3) . . . . ? C2 B3 B4 B1 -38.2(2) . . . . ? C2 B3 B4 B7 99.4(3) . . . . ? C2 B3 B4 B8 61.7(3) . . . . ? C2 B3 B6 B5 -33.4(2) . . . . ? C2 B3 B6 B7 -133.9(3) . . . . ? C2 B3 B6 B10 -96.4(3) . . . . ? C2 B3 B7 B4 -98.2(3) . . . . ? C2 B3 B7 B6 39.8(2) . . . . ? C2 B3 B7 B8 -61.1(3) . . . . ? C2 B3 B7 B10 2.4(3) . . . . ? C2 B5 B6 B3 33.2(2) . . . . ? C2 B5 B6 B7 96.3(3) . . . . ? C2 B5 B6 B10 133.1(3) . . . . ? C2 B5 B9 C1 -0.2(3) . . . . ? C2 B5 B9 B2 39.3(2) . . . . ? C2 B5 B9 B8 -60.7(3) . . . . ? C2 B5 B9 B10 -98.6(3) . . . . ? C2 B5 B10 B6 -40.1(2) . . . . ? C2 B5 B10 B7 -3.2(3) . . . . ? C2 B5 B10 B8 60.3(3) . . . . ? C2 B5 B10 B9 98.4(3) . . . . ? C2 B6 B7 B3 -39.5(2) . . . . ? C2 B6 B7 B4 -2.5(4) . . . . ? C2 B6 B7 B8 61.0(3) . . . . ? C2 B6 B7 B10 98.5(3) . . . . ? C2 B6 B10 B5 40.4(2) . . . . ? C2 B6 B10 B7 -98.5(3) . . . . ? C2 B6 B10 B8 -61.1(3) . . . . ? C2 B6 B10 B9 2.8(4) . . . . ? C6 C7A O6A C8A -164.2(17) . . . . ? C6 C7B O6B C8B 175(2) . . . . ? C6 C7C O6C C8C -179(3) . . . . ? C9A C8A O6A C7A 98(2) . . . . ? O5A C7A O6A C8A 0.00(16) . . . . ? C9B C8B O6B C7B -108(3) . . . . ? O5B C7B O6B C8B -11(5) . . . . ? C9C C8C O6C C7C -69(4) . . . . ? O5C C7C O6C C8C 31(7) . . . . ? C11 P1 O1 C1 152.6(2) . . . . ? C11 P1 C21 C22 -64.4(3) . . . . ? C11 P1 C21 C23 63.9(3) . . . . ? C21 P1 O1 C1 -101.6(2) . . . . ? C21 P1 C11 C12 96.4(2) . . . . ? C21 P1 C11 C13 -136.2(3) . . . . ? C31 P2 O2 C2 -144.9(2) . . . . ? C31 P2 C41 C42 68.5(3) . . . . ? C31 P2 C41 C43 -58.5(3) . . . . ? C41 P2 O2 C2 108.8(2) . . . . ? C41 P2 C31 C32 -95.2(3) . . . . ? C41 P2 C31 C33 137.8(3) . . . . ? B1 C1 B2 C2 40.0(2) . . . . ? B1 C1 B2 B5 102.1(3) . . . . ? B1 C1 B2 B9 144.1(3) . . . . ? B1 C1 B4 B3 -40.0(2) . . . . ? B1 C1 B4 B7 -102.9(3) . . . . ? B1 C1 B4 B8 -143.5(3) . . . . ? B1 C1 B8 B4 36.2(2) . . . . ? B1 C1 B8 B7 -3.6(3) . . . . ? B1 C1 B8 B9 -106.6(3) . . . . ? B1 C1 B8 B10 -65.7(3) . . . . ? B1 C1 B9 B2 -35.7(3) . . . . ? B1 C1 B9 B5 4.1(3) . . . . ? B1 C1 B9 B8 106.7(3) . . . . ? B1 C1 B9 B10 65.7(3) . . . . ? B1 C2 B2 C1 -40.1(2) . . . . ? B1 C2 B2 B5 -143.7(3) . . . . ? B1 C2 B2 B9 -102.2(3) . . . . ? B1 C2 B3 B4 39.9(2) . . . . ? B1 C2 B3 B6 142.9(3) . . . . ? B1 C2 B3 B7 102.4(3) . . . . ? B1 C2 B5 B2 35.9(3) . . . . ? B1 C2 B5 B6 -106.6(3) . . . . ? B1 C2 B5 B9 -3.8(3) . . . . ? B1 C2 B5 B10 -65.7(3) . . . . ? B1 C2 B6 B3 -36.8(3) . . . . ? B1 C2 B6 B5 105.9(3) . . . . ? B1 C2 B6 B7 3.2(4) . . . . ? B1 C2 B6 B10 65.4(3) . . . . ? B1 B2 B5 C2 -31.9(2) . . . . ? B1 B2 B5 B6 1.3(4) . . . . ? B1 B2 B5 B9 102.2(3) . . . . ? B1 B2 B5 B10 64.8(3) . . . . ? B1 B2 B9 C1 31.6(2) . . . . ? B1 B2 B9 B5 -101.7(3) . . . . ? B1 B2 B9 B8 -1.3(3) . . . . ? B1 B2 B9 B10 -64.5(3) . . . . ? B1 B3 B4 C1 38.2(2) . . . . ? B1 B3 B4 B7 137.6(3) . . . . ? B1 B3 B4 B8 99.9(3) . . . . ? B1 B3 B6 C2 32.1(2) . . . . ? B1 B3 B6 B5 -1.3(4) . . . . ? B1 B3 B6 B7 -101.8(3) . . . . ? B1 B3 B6 B10 -64.4(3) . . . . ? B1 B3 B7 B4 -38.4(2) . . . . ? B1 B3 B7 B6 99.7(3) . . . . ? B1 B3 B7 B8 -1.2(3) . . . . ? B1 B3 B7 B10 62.2(3) . . . . ? B1 B4 B7 B3 38.6(2) . . . . ? B1 B4 B7 B6 1.2(4) . . . . ? B1 B4 B7 B8 -99.8(3) . . . . ? B1 B4 B7 B10 -62.1(3) . . . . ? B1 B4 B8 C1 -31.6(2) . . . . ? B1 B4 B8 B7 102.3(3) . . . . ? B1 B4 B8 B9 1.8(3) . . . . ? B1 B4 B8 B10 64.7(3) . . . . ? B2 C1 B1 Ru1 96.7(2) . . . . ? B2 C1 B1 C2 -40.8(2) . . . . ? B2 C1 B1 B3 -101.6(3) . . . . ? B2 C1 B1 B4 -140.1(2) . . . . ? B2 C1 B4 B1 39.5(2) . . . . ? B2 C1 B4 B3 -0.4(3) . . . . ? B2 C1 B4 B7 -63.4(3) . . . . ? B2 C1 B4 B8 -104.0(3) . . . . ? B2 C1 B8 B4 107.3(3) . . . . ? B2 C1 B8 B7 67.5(3) . . . . ? B2 C1 B8 B9 -35.5(3) . . . . ? B2 C1 B8 B10 5.4(3) . . . . ? B2 C1 B9 B5 39.8(2) . . . . ? B2 C1 B9 B8 142.4(3) . . . . ? B2 C1 B9 B10 101.4(3) . . . . ? B2 C2 B1 Ru1 -96.5(2) . . . . ? B2 C2 B1 C1 40.7(2) . . . . ? B2 C2 B1 B3 140.1(3) . . . . ? B2 C2 B1 B4 101.5(2) . . . . ? B2 C2 B3 B1 -39.6(2) . . . . ? B2 C2 B3 B4 0.4(3) . . . . ? B2 C2 B3 B6 103.3(3) . . . . ? B2 C2 B3 B7 62.8(3) . . . . ? B2 C2 B5 B6 -142.5(3) . . . . ? B2 C2 B5 B9 -39.7(2) . . . . ? B2 C2 B5 B10 -101.6(3) . . . . ? B2 C2 B6 B3 -107.5(3) . . . . ? B2 C2 B6 B5 35.2(3) . . . . ? B2 C2 B6 B7 -67.6(3) . . . . ? B2 C2 B6 B10 -5.4(3) . . . . ? B2 B1 B3 C2 34.9(2) . . . . ? B2 B1 B3 B4 -99.7(3) . . . . ? B2 B1 B3 B6 2.1(3) . . . . ? B2 B1 B3 B7 -61.6(3) . . . . ? B2 B1 B4 C1 -34.8(2) . . . . ? B2 B1 B4 B3 99.9(3) . . . . ? B2 B1 B4 B7 61.6(3) . . . . ? B2 B1 B4 B8 -2.5(3) . . . . ? B2 B5 B6 C2 -33.2(2) . . . . ? B2 B5 B6 B3 0.0(4) . . . . ? B2 B5 B6 B7 63.1(3) . . . . ? B2 B5 B6 B10 100.0(3) . . . . ? B2 B5 B9 C1 -39.5(2) . . . . ? B2 B5 B9 B8 -100.0(3) . . . . ? B2 B5 B9 B10 -137.9(3) . . . . ? B2 B5 B10 B6 -101.2(3) . . . . ? B2 B5 B10 B7 -64.4(3) . . . . ? B2 B5 B10 B8 -0.9(4) . . . . ? B2 B5 B10 B9 37.2(3) . . . . ? B2 B9 B10 B5 -36.9(2) . . . . ? B2 B9 B10 B6 0.5(4) . . . . ? B2 B9 B10 B7 64.2(3) . . . . ? B2 B9 B10 B8 100.7(3) . . . . ? B3 C2 B1 Ru1 123.4(3) . . . . ? B3 C2 B1 C1 -99.4(2) . . . . ? B3 C2 B1 B2 -140.1(3) . . . . ? B3 C2 B1 B4 -38.6(2) . . . . ? B3 C2 B2 C1 -0.6(3) . . . . ? B3 C2 B2 B1 39.4(2) . . . . ? B3 C2 B2 B5 -104.3(3) . . . . ? B3 C2 B2 B9 -62.8(3) . . . . ? B3 C2 B5 B2 106.6(3) . . . . ? B3 C2 B5 B6 -35.8(3) . . . . ? B3 C2 B5 B9 67.0(3) . . . . ? B3 C2 B5 B10 5.0(3) . . . . ? B3 C2 B6 B5 142.7(3) . . . . ? B3 C2 B6 B7 39.9(3) . . . . ? B3 C2 B6 B10 102.2(3) . . . . ? B3 B1 B2 C1 96.3(2) . . . . ? B3 B1 B2 C2 -35.2(2) . . . . ? B3 B1 B2 B5 -2.1(3) . . . . ? B3 B1 B2 B9 63.5(3) . . . . ? B3 B1 B4 C1 -134.7(3) . . . . ? B3 B1 B4 B7 -38.4(3) . . . . ? B3 B1 B4 B8 -102.5(3) . . . . ? B3 B4 B7 B6 -37.4(3) . . . . ? B3 B4 B7 B8 -138.4(3) . . . . ? B3 B4 B7 B10 -100.7(3) . . . . ? B3 B4 B8 C1 -96.2(3) . . . . ? B3 B4 B8 B7 37.7(2) . . . . ? B3 B4 B8 B9 -62.8(3) . . . . ? B3 B4 B8 B10 0.2(3) . . . . ? B3 B6 B7 B4 37.0(3) . . . . ? B3 B6 B7 B8 100.5(3) . . . . ? B3 B6 B7 B10 138.1(3) . . . . ? B3 B6 B10 B5 101.7(3) . . . . ? B3 B6 B10 B7 -37.2(2) . . . . ? B3 B6 B10 B8 0.3(4) . . . . ? B3 B6 B10 B9 64.1(3) . . . . ? B3 B7 B8 C1 2.7(3) . . . . ? B3 B7 B8 B4 -36.8(2) . . . . ? B3 B7 B8 B9 64.8(3) . . . . ? B3 B7 B8 B10 101.0(3) . . . . ? B3 B7 B10 B5 0.6(4) . . . . ? B3 B7 B10 B6 37.5(2) . . . . ? B3 B7 B10 B8 -100.4(3) . . . . ? B3 B7 B10 B9 -63.7(3) . . . . ? B4 C1 B1 Ru1 -123.2(3) . . . . ? B4 C1 B1 C2 99.3(2) . . . . ? B4 C1 B1 B2 140.1(2) . . . . ? B4 C1 B1 B3 38.5(2) . . . . ? B4 C1 B2 C2 0.6(3) . . . . ? B4 C1 B2 B1 -39.3(2) . . . . ? B4 C1 B2 B5 62.8(3) . . . . ? B4 C1 B2 B9 104.7(3) . . . . ? B4 C1 B8 B7 -39.8(2) . . . . ? B4 C1 B8 B9 -142.7(3) . . . . ? B4 C1 B8 B10 -101.9(3) . . . . ? B4 C1 B9 B2 -106.6(3) . . . . ? B4 C1 B9 B5 -66.7(3) . . . . ? B4 C1 B9 B8 35.9(3) . . . . ? B4 C1 B9 B10 -5.2(3) . . . . ? B4 B1 B2 C1 35.1(2) . . . . ? B4 B1 B2 C2 -96.3(2) . . . . ? B4 B1 B2 B5 -63.3(3) . . . . ? B4 B1 B2 B9 2.4(3) . . . . ? B4 B1 B3 C2 134.6(3) . . . . ? B4 B1 B3 B6 101.8(3) . . . . ? B4 B1 B3 B7 38.1(2) . . . . ? B4 B3 B6 C2 96.3(3) . . . . ? B4 B3 B6 B5 62.9(3) . . . . ? B4 B3 B6 B7 -37.6(2) . . . . ? B4 B3 B6 B10 -0.2(3) . . . . ? B4 B3 B7 B6 138.1(3) . . . . ? B4 B3 B7 B8 37.2(3) . . . . ? B4 B3 B7 B10 100.6(3) . . . . ? B4 B7 B8 C1 39.6(2) . . . . ? B4 B7 B8 B9 101.6(3) . . . . ? B4 B7 B8 B10 137.8(3) . . . . ? B4 B7 B10 B5 63.3(3) . . . . ? B4 B7 B10 B6 100.2(3) . . . . ? B4 B7 B10 B8 -37.7(2) . . . . ? B4 B7 B10 B9 -1.0(4) . . . . ? B4 B8 B9 C1 -33.2(2) . . . . ? B4 B8 B9 B2 -0.3(3) . . . . ? B4 B8 B9 B5 61.8(3) . . . . ? B4 B8 B9 B10 99.4(3) . . . . ? B4 B8 B10 B5 -64.0(3) . . . . ? B4 B8 B10 B6 -0.3(4) . . . . ? B4 B8 B10 B7 37.2(2) . . . . ? B4 B8 B10 B9 -102.1(3) . . . . ? B5 C2 B1 Ru1 -131.2(2) . . . . ? B5 C2 B1 C1 6.0(3) . . . . ? B5 C2 B1 B2 -34.7(3) . . . . ? B5 C2 B1 B3 105.4(3) . . . . ? B5 C2 B1 B4 66.8(3) . . . . ? B5 C2 B2 C1 103.6(3) . . . . ? B5 C2 B2 B1 143.7(3) . . . . ? B5 C2 B2 B9 41.5(2) . . . . ? B5 C2 B3 B1 -107.1(3) . . . . ? B5 C2 B3 B4 -67.1(3) . . . . ? B5 C2 B3 B6 35.8(3) . . . . ? B5 C2 B3 B7 -4.7(3) . . . . ? B5 C2 B6 B3 -142.7(3) . . . . ? B5 C2 B6 B7 -102.8(3) . . . . ? B5 C2 B6 B10 -40.5(3) . . . . ? B5 B2 B9 C1 133.4(3) . . . . ? B5 B2 B9 B8 100.5(3) . . . . ? B5 B2 B9 B10 37.2(3) . . . . ? B5 B6 B7 B3 -101.5(3) . . . . ? B5 B6 B7 B4 -64.4(3) . . . . ? B5 B6 B7 B8 -1.0(4) . . . . ? B5 B6 B7 B10 36.6(3) . . . . ? B5 B6 B10 B7 -138.9(3) . . . . ? B5 B6 B10 B8 -101.4(3) . . . . ? B5 B6 B10 B9 -37.6(3) . . . . ? B5 B9 B10 B6 37.4(3) . . . . ? B5 B9 B10 B7 101.1(3) . . . . ? B5 B9 B10 B8 137.6(3) . . . . ? B6 C2 B1 Ru1 159.5(2) . . . . ? B6 C2 B1 C1 -63.2(3) . . . . ? B6 C2 B1 B2 -104.0(3) . . . . ? B6 C2 B1 B3 36.2(3) . . . . ? B6 C2 B1 B4 -2.4(3) . . . . ? B6 C2 B2 C1 68.0(3) . . . . ? B6 C2 B2 B1 108.1(3) . . . . ? B6 C2 B2 B5 -35.6(3) . . . . ? B6 C2 B2 B9 5.8(3) . . . . ? B6 C2 B3 B1 -142.9(3) . . . . ? B6 C2 B3 B4 -102.9(3) . . . . ? B6 C2 B3 B7 -40.5(2) . . . . ? B6 C2 B5 B2 142.5(3) . . . . ? B6 C2 B5 B9 102.8(3) . . . . ? B6 C2 B5 B10 40.9(3) . . . . ? B6 B3 B4 C1 -61.7(3) . . . . ? B6 B3 B4 B1 -99.9(3) . . . . ? B6 B3 B4 B7 37.7(3) . . . . ? B6 B3 B4 B8 0.0(3) . . . . ? B6 B3 B7 B4 -138.1(3) . . . . ? B6 B3 B7 B8 -100.9(3) . . . . ? B6 B3 B7 B10 -37.5(3) . . . . ? B6 B5 B9 C1 61.1(3) . . . . ? B6 B5 B9 B2 100.6(3) . . . . ? B6 B5 B9 B8 0.5(3) . . . . ? B6 B5 B9 B10 -37.3(3) . . . . ? B6 B5 B10 B7 36.8(3) . . . . ? B6 B5 B10 B8 100.3(3) . . . . ? B6 B5 B10 B9 138.4(3) . . . . ? B6 B7 B8 C1 -60.7(3) . . . . ? B6 B7 B8 B4 -100.3(3) . . . . ? B6 B7 B8 B9 1.3(3) . . . . ? B6 B7 B8 B10 37.6(3) . . . . ? B6 B7 B10 B5 -37.0(3) . . . . ? B6 B7 B10 B8 -137.9(3) . . . . ? B6 B7 B10 B9 -101.2(3) . . . . ? B7 B3 B4 C1 -99.4(3) . . . . ? B7 B3 B4 B1 -137.6(3) . . . . ? B7 B3 B4 B8 -37.7(3) . . . . ? B7 B3 B6 C2 133.9(3) . . . . ? B7 B3 B6 B5 100.5(3) . . . . ? B7 B3 B6 B10 37.5(3) . . . . ? B7 B4 B8 C1 -133.9(3) . . . . ? B7 B4 B8 B9 -100.5(3) . . . . ? B7 B4 B8 B10 -37.5(3) . . . . ? B7 B6 B10 B5 138.9(3) . . . . ? B7 B6 B10 B8 37.5(3) . . . . ? B7 B6 B10 B9 101.3(3) . . . . ? B7 B8 B9 C1 -96.2(3) . . . . ? B7 B8 B9 B2 -63.3(3) . . . . ? B7 B8 B9 B5 -1.1(3) . . . . ? B7 B8 B9 B10 36.5(3) . . . . ? B7 B8 B10 B5 -101.2(3) . . . . ? B7 B8 B10 B6 -37.5(3) . . . . ? B7 B8 B10 B9 -139.3(3) . . . . ? B8 C1 B1 Ru1 -158.8(2) . . . . ? B8 C1 B1 C2 63.7(3) . . . . ? B8 C1 B1 B2 104.5(3) . . . . ? B8 C1 B1 B3 2.8(3) . . . . ? B8 C1 B1 B4 -35.6(2) . . . . ? B8 C1 B2 C2 -68.2(3) . . . . ? B8 C1 B2 B1 -108.2(3) . . . . ? B8 C1 B2 B5 -6.0(3) . . . . ? B8 C1 B2 B9 35.9(3) . . . . ? B8 C1 B4 B1 143.5(3) . . . . ? B8 C1 B4 B3 103.5(3) . . . . ? B8 C1 B4 B7 40.6(2) . . . . ? B8 C1 B9 B2 -142.4(3) . . . . ? B8 C1 B9 B5 -102.6(3) . . . . ? B8 C1 B9 B10 -41.1(2) . . . . ? B8 B4 B7 B3 138.4(3) . . . . ? B8 B4 B7 B6 101.0(3) . . . . ? B8 B4 B7 B10 37.7(3) . . . . ? B8 B7 B10 B5 101.0(3) . . . . ? B8 B7 B10 B6 137.9(3) . . . . ? B8 B7 B10 B9 36.7(3) . . . . ? B8 B9 B10 B5 -137.6(3) . . . . ? B8 B9 B10 B6 -100.2(3) . . . . ? B8 B9 B10 B7 -36.5(3) . . . . ? B9 C1 B1 Ru1 131.3(2) . . . . ? B9 C1 B1 C2 -6.2(3) . . . . ? B9 C1 B1 B2 34.7(3) . . . . ? B9 C1 B1 B3 -67.0(3) . . . . ? B9 C1 B1 B4 -105.5(3) . . . . ? B9 C1 B2 C2 -104.1(3) . . . . ? B9 C1 B2 B1 -144.1(3) . . . . ? B9 C1 B2 B5 -41.9(3) . . . . ? B9 C1 B4 B1 107.6(3) . . . . ? B9 C1 B4 B3 67.6(3) . . . . ? B9 C1 B4 B7 4.6(3) . . . . ? B9 C1 B4 B8 -35.9(3) . . . . ? B9 C1 B8 B4 142.7(3) . . . . ? B9 C1 B8 B7 103.0(3) . . . . ? B9 C1 B8 B10 40.8(3) . . . . ? B9 B2 B5 C2 -134.1(3) . . . . ? B9 B2 B5 B6 -100.9(3) . . . . ? B9 B2 B5 B10 -37.4(3) . . . . ? B9 B5 B6 C2 -96.0(3) . . . . ? B9 B5 B6 B3 -62.8(3) . . . . ? B9 B5 B6 B7 0.3(3) . . . . ? B9 B5 B6 B10 37.1(2) . . . . ? B9 B5 B10 B6 -138.4(3) . . . . ? B9 B5 B10 B7 -101.6(3) . . . . ? B9 B5 B10 B8 -38.1(3) . . . . ? B9 B8 B10 B5 38.2(3) . . . . ? B9 B8 B10 B6 101.9(3) . . . . ? B9 B8 B10 B7 139.3(3) . . . . ? B10 B5 B6 C2 -133.1(3) . . . . ? B10 B5 B6 B3 -99.9(3) . . . . ? B10 B5 B6 B7 -36.8(3) . . . . ? B10 B5 B9 C1 98.4(3) . . . . ? B10 B5 B9 B2 137.9(3) . . . . ? B10 B5 B9 B8 37.8(2) . . . . ? B10 B6 B7 B3 -138.1(3) . . . . ? B10 B6 B7 B4 -101.0(3) . . . . ? B10 B6 B7 B8 -37.6(3) . . . . ? B10 B7 B8 C1 -98.3(3) . . . . ? B10 B7 B8 B4 -137.8(3) . . . . ? B10 B7 B8 B9 -36.2(2) . . . . ? B10 B8 B9 C1 -132.6(3) . . . . ? B10 B8 B9 B2 -99.7(3) . . . . ? B10 B8 B9 B5 -37.6(2) . . . . ? _shelx_res_file ; be312a.res created by SHELXL-2014/7 TITL BE312a in P21/c #14 REM reset to P21/c #14 CELL 0.71073 18.6818 8.9257 19.5607 90 91.606 90 ZERR 4 0.0008 0.0003 0.0008 0 0.0014 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B O P Ru UNIT 84 168 40 24 8 4 DFIX -2.2 O5C H9Cb SADI 0.01 C7C C6 C7B C6 C7A C6 SADI 0.01 O5B C7B O5C C7C O5A C7A SADI 0.01 O6A C7A O6C C7C O6B C7B SADI 0.01 O6B C8B O6C C8C O6A C8A SADI 0.01 C9C C8C C9A C8A C9B C8B FLAT 0.005 C7A C8A O5A O6A EADP C7A C7B C7C EADP O6B O6A O6C EADP O5A O5B O5C EADP C8B C8C C8A EADP C9A C9B C9C EADP H4 H5 SUMP 1 0.00001 1 2 1 3 1 4 L.S. 7 PLAN 20 SIZE 0.05 0.18 0.24 TEMP -73(2) BOND $H MORE -1 CONF fmap 2 acta 52.77 REM REM REM WGHT 0.027500 3.708400 FVAR 0.11865 0.25796 0.42872 0.31332 RU1 6 0.735643 0.307338 0.317983 11.00000 0.01849 0.02027 = 0.02525 0.00325 0.00163 -0.00069 P1 5 0.648155 0.472027 0.360156 11.00000 0.02444 0.02505 = 0.01835 -0.00047 0.00210 -0.00074 P2 5 0.814142 0.244352 0.229820 11.00000 0.01832 0.02277 = 0.03549 -0.00269 0.00339 0.00003 O1 4 0.623721 0.596624 0.299103 11.00000 0.03483 0.02330 = 0.01915 -0.00126 0.00473 0.00733 O2 4 0.795476 0.346089 0.159097 11.00000 0.02322 0.03938 = 0.03199 0.00197 0.01208 0.00555 O3 4 0.633091 0.045381 0.293046 11.00000 0.04205 0.02996 = 0.07583 0.00298 0.00456 -0.01296 O4 4 0.809904 0.160141 0.444637 11.00000 0.05349 0.10293 = 0.05508 0.04247 -0.00412 0.01902 C1 1 0.636799 0.555014 0.231929 11.00000 0.02695 0.02104 = 0.02022 0.00002 0.00349 0.00166 C2 1 0.729844 0.419492 0.156272 11.00000 0.02043 0.03142 = 0.02261 -0.00076 0.00575 -0.00001 C3 1 0.671710 0.141217 0.302760 11.00000 0.02585 0.02552 = 0.03620 0.00768 0.00359 0.00233 C4 1 0.782449 0.214532 0.399164 11.00000 0.02553 0.04832 = 0.04533 0.01301 0.00522 0.00259 C5 1 0.805774 0.479952 0.340538 11.00000 0.02274 0.03264 = 0.02494 0.00042 0.00363 -0.00127 C6 1 0.848391 0.570366 0.361645 11.00000 0.03132 0.03630 = 0.03619 -0.00127 0.00472 -0.00551 PART 1 C7A 1 0.906864 0.656964 0.390705 21.00000 0.03855 0.05715 = 0.03708 0.00150 -0.00494 -0.02102 C8A 1 0.973284 0.744722 0.489516 21.00000 0.08248 AFIX 23 H8AA 2 0.999195 0.804114 0.455351 21.00000 -1.20000 H8AB 2 1.009293 0.691983 0.518775 21.00000 -1.20000 AFIX 0 C9A 1 0.929514 0.851035 0.534027 21.00000 0.09019 AFIX 137 H9AA 2 0.961069 0.928551 0.553619 21.00000 -1.50000 H9AB 2 0.907944 0.794027 0.570990 21.00000 -1.50000 H9AC 2 0.891650 0.898246 0.505824 21.00000 -1.50000 AFIX 0 O5A 4 0.928205 0.773998 0.365656 21.00000 0.06420 0.10397 = 0.06145 -0.00018 0.01513 -0.05773 O6A 4 0.927217 0.632799 0.453620 21.00000 0.05810 0.09660 = 0.08196 -0.04998 -0.00474 -0.03016 SAME 0.02 0.04 C7A > O6A PART 0 PART 2 C7B 1 0.901112 0.679633 0.382285 31.00000 0.03855 0.05715 = 0.03708 0.00150 -0.00494 -0.02102 C8B 1 0.936703 0.850763 0.466465 31.00000 0.08248 AFIX 23 H8BA 2 0.914116 0.947350 0.478273 31.00000 -1.20000 H8BB 2 0.974355 0.869754 0.432914 31.00000 -1.20000 AFIX 0 C9B 1 0.968613 0.775102 0.530645 31.00000 0.09019 AFIX 137 H9BA 2 1.005676 0.839734 0.551342 31.00000 -1.50000 H9BB 2 0.989812 0.678816 0.518171 31.00000 -1.50000 H9BC 2 0.930771 0.758341 0.563490 31.00000 -1.50000 AFIX 0 O5B 4 0.953271 0.718789 0.350408 31.00000 0.06420 0.10397 = 0.06145 -0.00018 0.01513 -0.05773 O6B 4 0.882725 0.745372 0.438177 31.00000 0.05810 0.09660 = 0.08196 -0.04998 -0.00474 -0.03016 SAME 0.02 0.04 C7A > O6A PART 0 PART 3 C7C 1 0.902184 0.668742 0.391063 41.00000 0.03855 0.05715 = 0.03708 0.00150 -0.00494 -0.02102 C8C 1 0.941297 0.812577 0.487985 41.00000 0.08248 AFIX 23 H8CA 2 0.922754 0.846614 0.532287 41.00000 -1.20000 H8CB 2 0.950362 0.901311 0.459121 41.00000 -1.20000 AFIX 0 C9C 1 1.009833 0.719887 0.498871 41.00000 0.09019 AFIX 137 H9CA 2 1.040161 0.766551 0.534587 41.00000 -1.50000 H9CB 2 1.035860 0.715872 0.456102 41.00000 -1.50000 H9CC 2 0.997255 0.618032 0.512878 41.00000 -1.50000 AFIX 0 O5C 4 0.963434 0.656500 0.370720 41.00000 0.06420 0.10397 = 0.06145 -0.00018 0.01513 -0.05773 O6C 4 0.890200 0.709636 0.453356 41.00000 0.05810 0.09660 = 0.08196 -0.04998 -0.00474 -0.03016 PART 0 C11 1 0.664288 0.604494 0.431283 11.00000 0.03637 0.03656 = 0.02272 -0.00657 0.00446 -0.00257 AFIX 13 H11 2 0.616785 0.622810 0.452078 11.00000 -1.20000 AFIX 0 C12 1 0.712392 0.535114 0.487512 11.00000 0.05068 0.04888 = 0.02114 -0.00662 0.00031 -0.00521 AFIX 137 H12A 2 0.693341 0.436984 0.500202 11.00000 -1.50000 H12B 2 0.713646 0.600898 0.527640 11.00000 -1.50000 H12C 2 0.760971 0.523064 0.470677 11.00000 -1.50000 AFIX 0 C13 1 0.692034 0.757142 0.408810 11.00000 0.05555 0.03572 = 0.03604 -0.01261 0.00134 -0.00768 AFIX 137 H13A 2 0.736578 0.743877 0.384216 11.00000 -1.50000 H13B 2 0.701175 0.820161 0.449142 11.00000 -1.50000 H13C 2 0.656159 0.805369 0.378649 11.00000 -1.50000 AFIX 0 C21 1 0.561664 0.386932 0.379631 11.00000 0.02400 0.03640 = 0.02382 -0.00018 0.00592 -0.00171 AFIX 13 H21 2 0.551123 0.312780 0.342371 11.00000 -1.20000 AFIX 0 C22 1 0.567296 0.296870 0.446114 11.00000 0.03927 0.06579 = 0.03109 0.01342 0.00612 -0.01354 AFIX 137 H22A 2 0.608008 0.227895 0.444245 11.00000 -1.50000 H22B 2 0.523121 0.239568 0.451843 11.00000 -1.50000 H22C 2 0.574366 0.365458 0.484839 11.00000 -1.50000 AFIX 0 C23 1 0.498922 0.496386 0.378657 11.00000 0.02996 0.05581 = 0.05531 -0.00616 0.01061 0.00433 AFIX 137 H23A 2 0.507077 0.572915 0.413946 11.00000 -1.50000 H23B 2 0.454606 0.442024 0.387706 11.00000 -1.50000 H23C 2 0.494779 0.544530 0.333693 11.00000 -1.50000 AFIX 0 C31 1 0.911380 0.278790 0.236686 11.00000 0.01843 0.03493 = 0.04632 -0.01043 0.00591 -0.00154 AFIX 13 H31 2 0.934284 0.206884 0.204760 11.00000 -1.20000 AFIX 0 C32 1 0.941805 0.243992 0.307945 11.00000 0.02501 0.04508 = 0.06232 -0.00562 -0.00663 0.00638 AFIX 137 H32A 2 0.925579 0.320017 0.340170 11.00000 -1.50000 H32B 2 0.994235 0.244520 0.307215 11.00000 -1.50000 H32C 2 0.925185 0.145040 0.322317 11.00000 -1.50000 AFIX 0 C33 1 0.932366 0.435831 0.213489 11.00000 0.02741 0.04440 = 0.06146 -0.00359 0.01050 -0.01186 AFIX 137 H33A 2 0.916572 0.450594 0.165766 11.00000 -1.50000 H33B 2 0.984499 0.447082 0.217438 11.00000 -1.50000 H33C 2 0.909488 0.510546 0.242384 11.00000 -1.50000 AFIX 0 C41 1 0.806737 0.053536 0.194988 11.00000 0.02414 0.02809 = 0.06754 -0.01676 0.00058 -0.00389 AFIX 13 H41 2 0.754484 0.033336 0.187262 11.00000 -1.20000 AFIX 0 C42 1 0.833959 -0.061126 0.247537 11.00000 0.05152 0.02146 = 0.11124 -0.00451 -0.01116 0.00358 AFIX 137 H42A 2 0.885881 -0.050249 0.254244 11.00000 -1.50000 H42B 2 0.822949 -0.162415 0.231014 11.00000 -1.50000 H42C 2 0.810510 -0.044275 0.291066 11.00000 -1.50000 AFIX 0 C43 1 0.841930 0.032781 0.125835 11.00000 0.05262 0.06337 = 0.07714 -0.04209 0.00754 0.00457 AFIX 137 H43A 2 0.825128 0.111202 0.094204 11.00000 -1.50000 H43B 2 0.829113 -0.065713 0.107042 11.00000 -1.50000 H43C 2 0.894068 0.039575 0.132014 11.00000 -1.50000 AFIX 0 B1 3 0.684632 0.395699 0.228523 11.00000 0.02058 0.02033 = 0.02038 -0.00189 0.00386 -0.00024 B2 3 0.722566 0.573359 0.206906 11.00000 0.02900 0.02019 = 0.02906 0.00474 0.00506 -0.00336 H2 2 0.765088 0.619350 0.239473 11.00000 0.02360 B3 3 0.654582 0.309436 0.150019 11.00000 0.02586 0.03159 = 0.02604 -0.00524 0.00355 -0.00133 H3 2 0.662481 0.193404 0.143061 11.00000 0.02818 B4 3 0.592564 0.400012 0.200560 11.00000 0.02168 0.02582 = 0.02305 -0.00028 0.00304 0.00090 H4 2 0.553484 0.348843 0.230570 11.00000 0.02826 B5 3 0.719392 0.594067 0.118473 11.00000 0.03433 0.03786 = 0.02700 0.00985 0.00622 -0.00125 H5 2 0.762968 0.646742 0.095623 11.00000 0.02826 B6 3 0.677550 0.431930 0.082591 11.00000 0.03499 0.04568 = 0.02094 -0.00314 0.00094 -0.00061 H6 2 0.697053 0.387930 0.035786 11.00000 0.04583 B7 3 0.588143 0.424588 0.111383 11.00000 0.02696 0.04645 = 0.02255 -0.00406 -0.00276 0.00034 H7 2 0.543912 0.378275 0.080331 11.00000 0.03486 B8 3 0.575166 0.580631 0.166318 11.00000 0.02747 0.03493 = 0.02428 0.00522 -0.00112 0.00563 H8 2 0.526113 0.633483 0.176446 11.00000 0.03392 B9 3 0.655970 0.687349 0.170085 11.00000 0.04041 0.02539 = 0.02833 0.01078 0.00394 0.00312 H9 2 0.654879 0.803346 0.184195 11.00000 0.03251 B10 3 0.628038 0.600577 0.092427 11.00000 0.03751 0.04713 = 0.02361 0.00968 0.00145 0.00482 H10 2 0.611738 0.669485 0.051430 11.00000 0.03927 HKLF 4 REM BE312a in P21/c #14 REM R1 = 0.0389 for 4973 Fo > 4sig(Fo) and 0.0674 for all 6658 data REM 430 parameters refined using 39 restraints END WGHT 0.0275 3.7084 REM Highest difference peak 0.558, deepest hole -0.492, 1-sigma level 0.079 Q1 1 0.8917 0.8206 0.3901 11.00000 0.05 0.56 Q2 1 0.9610 0.6174 0.4203 11.00000 0.05 0.51 Q3 1 0.9561 0.8040 0.4670 11.00000 0.05 0.45 Q4 1 0.9400 0.8190 0.5374 11.00000 0.05 0.42 Q5 1 1.0041 0.7170 0.4602 11.00000 0.05 0.38 Q6 1 0.9059 0.7154 0.4606 11.00000 0.05 0.32 Q7 1 0.8214 0.1355 0.2140 11.00000 0.05 0.32 Q8 1 0.8326 -0.1615 0.1916 11.00000 0.05 0.32 Q9 1 0.9119 0.9115 0.5265 11.00000 0.05 0.32 Q10 1 0.5985 0.4387 0.3736 11.00000 0.05 0.31 Q11 1 0.6826 0.5712 0.2271 11.00000 0.05 0.31 Q12 1 0.7887 0.2822 0.2712 11.00000 0.05 0.30 Q13 1 0.6644 0.5563 0.3976 11.00000 0.05 0.30 Q14 1 0.6860 0.6364 0.1550 11.00000 0.05 0.29 Q15 1 0.9929 0.7413 0.5202 11.00000 0.05 0.28 Q16 1 0.5873 0.4382 0.1552 11.00000 0.05 0.28 Q17 1 1.0741 0.5852 0.5663 11.00000 0.05 0.28 Q18 1 0.8772 0.9069 0.5357 11.00000 0.05 0.28 Q19 1 0.7094 0.2719 0.2565 11.00000 0.05 0.27 Q20 1 0.6989 0.3312 0.4859 11.00000 0.05 0.27 ; _shelx_res_checksum 3556 _shelx_hkl_file ; 3 0 0 261.43 5.49 3 0 0 260.58 5.39 3 0 0 261.32 5.34 -3 0 0 254.90 5.46 -3 0 0 252.13 5.36 -3 0 0 259.25 5.32 3 0 0 262.60 5.09 4 0 0 0.30 0.43 4 0 0 0.76 0.34 4 0 0 1.03 0.42 -4 0 0 0.13 0.35 4 0 0 0.85 0.46 -4 0 0 0.83 0.41 -4 0 0 0.33 0.41 -5 0 0 0.03 0.54 5 0 0 0.94 0.52 5 0 0 1.10 0.53 5 0 0 1.23 0.46 -5 0 0 0.87 0.43 -5 0 0 1.12 0.47 5 0 0 0.45 0.49 6 0 0 8.48 1.19 -6 0 0 8.22 1.25 -6 0 0 8.83 1.13 -6 0 0 8.89 1.10 6 0 0 7.56 1.22 6 0 0 11.15 1.14 7 0 0 56.91 2.55 7 0 0 52.60 2.64 -7 0 0 55.62 2.63 -7 0 0 56.92 2.57 7 0 0 56.37 2.52 -7 0 0 54.88 2.41 8 0 0 15.04 1.66 8 0 0 13.07 1.59 8 0 0 13.64 1.33 -8 0 0 10.89 1.54 -8 0 0 13.09 1.51 9 0 0 169.20 4.68 -9 0 0 186.84 5.74 9 0 0 166.73 5.30 -9 0 0 174.74 5.25 9 0 0 180.94 5.51 -9 0 0 170.02 5.54 10 0 0 43.99 2.95 -10 0 0 39.95 2.95 -10 0 0 43.36 3.00 -10 0 0 44.12 2.73 10 0 0 44.93 2.31 10 0 0 40.43 2.92 10 0 0 46.58 2.87 -11 0 0 421.17 10.87 11 0 0 388.49 11.90 11 0 0 418.90 10.48 11 0 0 409.18 9.26 11 0 0 422.07 10.38 -11 0 0 393.91 9.99 12 0 0 43.44 2.57 12 0 0 42.59 3.09 12 0 0 39.44 3.34 -12 0 0 42.19 2.98 -13 0 0 389.06 9.70 13 0 0 383.71 10.53 -13 0 0 398.42 12.96 13 0 0 390.68 10.68 -13 0 0 379.12 10.20 14 0 0 1.16 1.67 -14 0 0 2.79 1.72 14 0 0 4.08 2.05 15 0 0 77.43 5.04 15 0 0 90.82 5.21 -15 0 0 93.72 4.60 -16 0 0 13.80 2.52 16 0 0 10.69 2.86 -16 0 0 14.30 3.17 16 0 0 11.23 2.84 17 0 0 46.19 4.70 17 0 0 57.43 5.72 -17 0 0 58.46 5.48 17 0 0 53.74 5.36 -17 0 0 54.40 4.51 -18 0 0 2.80 2.36 18 0 0 2.16 2.46 18 0 0 8.65 3.20 -18 0 0 1.62 3.36 18 0 0 0.69 2.01 -19 0 0 41.37 6.17 -19 0 0 42.10 5.82 19 0 0 33.32 5.57 20 0 0 0.85 2.65 20 0 0 2.45 4.12 -20 0 0 0.51 2.98 -20 0 0 -0.53 4.10 21 0 0 22.67 3.92 21 0 0 19.16 5.10 -21 0 0 16.13 4.55 22 0 0 16.84 6.24 -22 0 0 13.14 5.38 22 0 0 17.53 3.95 23 0 0 9.00 5.98 -23 0 0 7.38 5.36 23 0 0 3.76 3.87 -23 0 0 17.83 7.16 1 -1 0 727.24 12.35 -1 -1 0 703.35 12.50 -1 -1 0 696.36 12.83 1 -1 0 707.52 12.63 -1 -1 0 733.24 12.48 1 -1 0 725.40 12.38 1 -1 0 699.37 12.68 1 1 0 713.11 12.90 1 1 0 692.29 12.46 -1 1 0 662.10 12.76 2 -1 0 -0.23 0.24 -2 -1 0 -0.35 0.25 -2 -1 0 -0.29 0.12 2 -1 0 -0.27 0.24 2 -1 0 -0.45 0.19 -2 -1 0 -0.51 0.31 -2 -1 0 -0.42 0.26 2 -1 0 -0.11 0.24 -2 1 0 -0.35 0.25 -2 1 0 -0.25 0.23 2 1 0 -0.30 0.19 -2 1 0 -0.28 0.18 2 1 0 -0.43 0.27 3 -1 0 451.69 8.66 3 -1 0 468.07 8.86 -3 -1 0 459.92 8.94 3 -1 0 465.20 8.81 -3 -1 0 478.90 9.17 -3 -1 0 464.12 8.18 -3 -1 0 464.75 9.04 -3 1 0 456.30 8.80 -3 1 0 456.37 8.79 3 1 0 451.67 8.99 -3 1 0 461.47 8.71 3 1 0 472.43 9.18 3 1 0 449.20 8.16 -4 -1 0 189.69 4.51 4 -1 0 196.19 4.59 -4 -1 0 193.98 4.66 -4 -1 0 196.52 4.67 -4 -1 0 188.54 3.71 4 -1 0 181.80 4.12 4 -1 0 187.73 4.33 4 -1 0 194.40 4.46 4 1 0 188.67 3.67 4 1 0 183.68 4.61 -4 1 0 188.22 4.33 4 1 0 195.35 4.64 -4 1 0 185.96 4.17 4 1 0 197.65 4.55 -4 1 0 192.55 4.42 -5 -1 0 300.11 6.64 5 -1 0 305.19 6.58 -5 -1 0 278.88 6.71 -5 -1 0 290.83 5.64 -5 -1 0 301.77 6.76 5 -1 0 293.22 6.38 5 -1 0 292.84 6.69 -5 1 0 284.10 6.45 -5 1 0 290.64 6.35 5 1 0 292.43 6.74 5 1 0 288.63 5.59 -5 1 0 300.39 6.71 -5 1 0 286.42 6.10 5 1 0 289.02 6.57 -6 -1 0 0.69 0.51 6 -1 0 0.87 0.67 6 -1 0 0.49 0.62 -6 -1 0 0.37 0.65 -6 -1 0 -0.60 0.58 6 -1 0 -0.28 0.52 6 -1 0 0.21 0.48 6 1 0 0.32 0.56 -6 1 0 -0.65 0.43 -6 1 0 -0.37 0.51 6 1 0 -0.97 0.49 -6 1 0 -0.81 0.50 6 1 0 0.19 0.32 -6 1 0 0.18 0.45 6 1 0 0.69 0.63 -7 -1 0 4.46 1.01 -7 -1 0 3.11 0.91 7 -1 0 4.28 0.97 7 -1 0 2.82 0.78 -7 -1 0 5.16 1.22 7 -1 0 1.35 0.77 7 -1 0 2.66 1.09 -7 1 0 2.38 0.74 7 1 0 1.18 0.72 -7 1 0 2.68 0.75 -7 1 0 3.11 0.93 7 1 0 3.33 0.82 7 1 0 3.26 0.57 -7 1 0 2.95 0.91 7 1 0 2.44 0.72 8 -1 0 13.99 1.55 -8 -1 0 12.61 1.73 8 -1 0 12.42 1.61 8 -1 0 10.40 1.65 -8 -1 0 11.96 1.51 -8 1 0 12.34 1.54 -8 1 0 12.14 1.40 8 1 0 13.82 1.75 8 1 0 14.58 1.68 8 1 0 14.20 1.06 -8 1 0 14.17 1.76 8 1 0 10.47 1.56 -8 1 0 12.26 1.57 9 -1 0 9.60 1.41 -9 -1 0 10.99 1.81 9 -1 0 10.50 1.64 -9 -1 0 7.34 1.34 9 1 0 10.42 1.60 9 1 0 7.67 1.11 -9 1 0 10.25 1.62 -9 1 0 5.04 1.13 9 1 0 12.20 1.72 9 1 0 8.94 1.48 -9 1 0 6.42 1.24 10 -1 0 99.82 4.17 -10 -1 0 102.46 4.14 -10 -1 0 93.40 4.21 10 -1 0 90.36 3.83 10 -1 0 96.00 3.75 -10 -1 0 80.26 4.04 -10 1 0 96.80 4.96 -10 1 0 97.75 3.90 -10 1 0 96.43 4.18 10 1 0 104.48 4.26 -10 1 0 91.81 3.91 10 1 0 94.68 4.16 10 1 0 101.69 4.34 -11 -1 0 58.60 3.39 11 -1 0 52.64 3.33 11 -1 0 55.21 3.28 11 -1 0 56.64 3.07 -11 -1 0 53.15 3.50 -11 1 0 51.29 3.25 -11 1 0 56.62 3.20 -11 1 0 59.57 2.94 11 1 0 55.77 3.53 12 -1 0 183.37 6.39 12 -1 0 175.16 5.99 -12 -1 0 175.10 6.07 -12 1 0 180.69 5.50 12 1 0 160.78 6.25 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24.05 1.93 7 -2 0 30.14 1.90 -7 -2 0 26.87 1.96 7 2 0 27.72 2.00 -7 2 0 24.56 1.62 -7 2 0 27.12 1.76 7 2 0 27.64 1.01 -7 2 0 27.55 1.81 7 2 0 28.71 2.16 7 2 0 28.66 2.02 -8 -2 0 8.91 1.55 -8 -2 0 10.50 1.62 -8 -2 0 9.77 1.51 8 -2 0 8.88 1.49 8 -2 0 7.00 1.39 8 -2 0 9.43 1.38 -8 2 0 10.36 1.47 8 2 0 8.32 1.42 8 2 0 10.77 1.52 8 2 0 5.08 1.23 8 2 0 9.54 0.75 -8 2 0 9.09 1.34 9 -2 0 1.60 1.03 9 -2 0 1.57 1.17 9 -2 0 1.38 1.10 9 -2 0 0.72 1.16 -9 -2 0 2.11 1.15 -9 -2 0 1.95 1.24 9 2 0 3.09 1.23 9 2 0 3.23 1.36 9 2 0 2.06 1.09 -9 2 0 3.25 1.07 9 2 0 1.96 0.49 -9 2 0 2.71 1.06 -9 2 0 1.88 1.07 -10 -2 0 1.57 1.18 -10 -2 0 1.71 1.17 10 -2 0 -0.77 0.95 10 -2 0 0.26 0.95 10 -2 0 2.17 1.22 10 2 0 -1.04 1.02 10 2 0 -0.72 1.24 -10 2 0 0.30 1.02 -10 2 0 -0.38 0.85 -10 2 0 -0.98 0.86 -10 2 0 -0.64 0.95 10 2 0 0.52 0.95 10 2 0 0.32 0.50 11 -2 0 27.49 2.74 11 -2 0 24.86 2.53 -11 -2 0 28.07 3.05 11 -2 0 32.85 2.85 -11 -2 0 27.44 2.59 -11 2 0 25.54 2.66 -11 2 0 32.13 2.61 -11 2 0 28.24 2.38 11 2 0 21.69 3.16 11 2 0 24.85 3.78 11 2 0 26.41 2.97 12 -2 0 10.33 2.06 12 -2 0 10.76 2.15 -12 -2 0 10.92 2.21 12 -2 0 9.14 1.93 12 2 0 8.05 2.15 -12 2 0 8.35 1.58 -12 2 0 7.84 1.62 13 -2 0 48.67 4.34 13 -2 0 47.64 3.49 13 -2 0 52.04 3.95 -13 -2 0 47.28 4.03 -13 2 0 49.36 3.83 -13 2 0 47.92 3.19 13 2 0 53.45 4.14 14 -2 0 74.82 4.59 14 -2 0 69.39 4.52 -14 -2 0 80.39 5.22 -14 2 0 68.64 3.89 -14 2 0 71.11 4.89 14 2 0 75.23 5.04 15 -2 0 68.16 5.10 -15 -2 0 77.33 5.72 15 -2 0 73.52 4.98 -15 -2 0 71.52 4.75 -15 2 0 74.13 4.82 -15 2 0 75.13 4.24 15 2 0 71.95 5.17 -15 2 0 76.91 4.79 15 2 0 65.44 2.89 -16 -2 0 12.17 2.93 16 -2 0 17.74 3.10 16 -2 0 14.09 2.96 16 2 0 16.50 4.46 16 2 0 13.41 2.96 16 2 0 13.90 1.65 -16 2 0 12.59 2.67 -16 2 0 14.51 2.66 -17 -2 0 33.22 4.47 17 -2 0 33.73 4.95 -17 -2 0 36.38 5.40 17 2 0 28.59 2.88 -17 2 0 31.14 3.82 17 2 0 35.19 4.88 -18 -2 0 0.67 3.05 -18 -2 0 -2.94 2.55 18 -2 0 -0.16 3.19 18 -2 0 -1.68 2.79 -18 2 0 2.86 2.37 -18 2 0 1.49 2.74 18 2 0 -0.02 3.20 -18 2 0 1.48 2.71 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5.25 10 -3 0 133.75 5.28 10 -3 0 118.86 4.91 10 -3 0 134.68 4.68 10 -3 0 131.01 4.89 10 3 0 128.01 5.44 10 3 0 130.09 2.83 -10 3 0 126.17 4.39 -10 3 0 122.27 4.47 10 3 0 124.13 4.79 -10 3 0 130.37 4.63 -10 3 0 134.14 4.79 -11 -3 0 4.60 1.68 11 -3 0 2.84 1.29 11 -3 0 3.41 1.51 11 -3 0 3.42 1.79 11 -3 0 3.78 1.46 -11 3 0 4.68 1.97 -11 3 0 3.25 1.22 11 3 0 3.11 1.37 11 3 0 2.66 1.76 11 3 0 4.94 0.76 -11 3 0 5.53 1.48 -11 3 0 3.90 1.34 12 -3 0 40.65 3.37 12 -3 0 44.97 4.14 -12 -3 0 41.50 3.79 12 -3 0 41.30 3.62 12 -3 0 40.33 3.19 12 3 0 45.62 3.50 -12 3 0 42.83 3.02 12 3 0 41.08 3.75 12 3 0 41.74 1.53 13 -3 0 0.02 1.42 -13 -3 0 -1.31 1.60 13 -3 0 3.79 1.82 13 -3 0 2.54 1.69 13 3 0 1.99 0.62 13 3 0 -0.85 1.68 -13 3 0 3.14 1.59 13 3 0 1.63 2.22 -13 3 0 -0.62 1.42 14 -3 0 1.44 1.56 14 -3 0 2.56 1.95 -14 -3 0 3.34 2.11 -14 -3 0 1.86 1.66 14 -3 0 3.14 1.96 -14 -3 0 4.91 2.46 14 3 0 6.76 2.69 14 3 0 2.79 0.76 -14 3 0 5.90 1.93 14 3 0 4.98 2.62 -14 3 0 4.02 1.88 -15 -3 0 1.21 1.99 15 -3 0 -1.56 1.91 15 -3 0 0.39 2.03 15 3 0 2.36 2.99 -15 3 0 -0.78 1.88 15 3 0 2.77 1.95 -15 3 0 1.83 1.89 -15 3 0 0.69 1.82 16 -3 0 1.70 2.36 16 -3 0 4.51 2.68 -16 -3 0 2.29 2.52 -16 3 0 8.61 2.88 16 3 0 9.54 3.45 -16 3 0 7.54 2.45 16 3 0 8.11 2.73 17 -3 0 -1.83 2.57 -17 -3 0 -0.11 2.59 -17 -3 0 -4.39 2.45 17 3 0 5.04 3.08 17 3 0 -4.24 3.02 -17 3 0 1.17 4.42 -17 3 0 1.60 2.28 -17 3 0 -2.18 2.56 -18 -3 0 8.91 3.93 18 -3 0 6.76 3.40 -18 -3 0 12.71 3.54 18 3 0 8.21 3.75 18 3 0 11.22 3.55 -18 3 0 6.40 3.05 19 -3 0 7.90 4.16 -19 -3 0 1.60 3.93 19 3 0 2.92 3.81 -19 3 0 6.25 3.35 19 3 0 6.54 4.15 -20 -3 0 -5.93 3.82 20 -3 0 1.56 4.65 -20 -3 0 -1.52 3.52 20 -3 0 -0.54 4.11 20 3 0 2.13 4.33 20 3 0 5.41 4.08 -20 3 0 -1.49 3.44 20 3 0 2.94 4.98 20 3 0 1.10 1.63 21 -3 0 0.54 4.87 21 -3 0 7.69 4.52 21 3 0 2.34 5.54 21 3 0 5.99 1.52 21 3 0 6.71 5.04 21 3 0 8.41 5.48 -21 3 0 12.52 4.88 22 -3 0 3.11 5.94 22 3 0 -2.00 6.21 22 3 0 0.19 4.96 -22 3 0 -1.46 5.08 22 3 0 -0.77 5.94 -2 -4 0 6.02 0.86 3 -4 0 18.99 1.05 -3 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15.37 1.89 5 5 0 16.40 2.61 5 5 0 14.69 1.35 5 5 0 17.17 1.33 -6 -5 0 86.14 3.65 6 5 0 79.28 2.89 6 5 0 84.40 3.00 -6 5 0 80.87 2.02 6 5 0 79.92 4.30 7 -5 0 8.51 1.49 7 -5 0 9.82 1.39 -7 -5 0 8.72 1.61 7 5 0 9.95 1.57 -7 5 0 8.35 1.66 -7 5 0 8.69 1.18 -7 5 0 9.11 1.02 7 5 0 8.93 2.11 7 5 0 9.43 1.39 -7 5 0 10.46 1.81 -8 -5 0 27.55 2.80 8 -5 0 28.35 2.45 8 -5 0 25.27 2.46 8 5 0 25.69 3.37 -8 5 0 29.04 1.81 -8 5 0 23.42 2.64 -8 5 0 28.38 2.76 8 5 0 29.43 2.41 -9 -5 0 7.26 1.87 9 -5 0 3.87 1.33 9 -5 0 5.83 1.58 -9 5 0 6.30 1.15 9 5 0 4.36 2.05 -9 5 0 4.32 1.42 9 5 0 7.46 1.54 -9 5 0 5.44 1.60 -9 5 0 5.36 1.69 -10 -5 0 4.10 1.83 10 -5 0 9.84 1.73 10 -5 0 8.35 1.92 10 5 0 8.90 2.61 -10 5 0 6.82 1.39 -10 5 0 5.67 1.76 -10 5 0 8.98 1.95 10 5 0 4.84 1.61 -10 5 0 7.86 1.46 -11 -5 0 2.93 2.05 11 -5 0 1.68 1.49 -11 -5 0 1.35 1.90 11 -5 0 -1.62 2.21 11 -5 0 0.35 1.58 -11 5 0 -1.17 1.69 -11 5 0 1.14 1.20 11 5 0 1.78 2.15 11 5 0 -1.13 1.45 12 -5 0 2.65 1.69 12 -5 0 6.32 1.97 12 -5 0 4.52 2.59 -12 -5 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5.32 18 5 0 28.49 5.01 19 -5 0 7.31 4.46 -19 -5 0 5.54 4.28 19 -5 0 6.22 4.07 -19 5 0 3.77 3.63 -19 5 0 3.13 3.66 19 5 0 3.55 5.33 19 5 0 9.28 4.62 20 -5 0 8.31 5.44 -20 -5 0 3.83 5.25 20 -5 0 0.62 4.74 20 5 0 -0.80 4.92 -20 5 0 -2.16 4.13 20 5 0 0.67 5.79 -20 5 0 -2.78 4.74 0 -6 0 5.86 0.88 0 -6 0 5.73 0.81 -1 -6 0 -0.90 0.60 -1 -6 0 0.45 0.61 -2 -6 0 13.11 1.33 -2 -6 0 12.60 1.20 2 -6 0 13.26 1.92 -3 -6 0 2.16 0.81 -3 -6 0 2.35 0.86 3 -6 0 1.19 1.28 3 -6 0 1.54 0.66 3 -6 0 0.56 0.63 4 -6 0 41.21 2.85 4 -6 0 42.65 2.00 4 -6 0 42.30 1.90 -4 -6 0 40.25 2.35 5 -6 0 19.43 1.73 -5 -6 0 24.92 2.33 5 -6 0 22.74 1.78 5 -6 0 20.85 2.41 -6 -6 0 8.81 1.62 6 -6 0 8.06 1.34 6 -6 0 12.21 1.81 6 -6 0 11.11 1.80 6 6 0 10.97 1.35 6 6 0 8.88 1.35 6 6 0 12.29 2.73 7 -6 0 1.58 1.23 -7 -6 0 2.63 1.43 7 -6 0 1.34 1.32 7 6 0 0.28 2.03 7 6 0 3.36 1.02 8 -6 0 47.23 3.07 8 -6 0 39.60 3.12 -8 -6 0 45.25 3.52 8 6 0 45.75 4.54 8 6 0 51.50 2.77 8 6 0 45.30 2.81 9 -6 0 4.99 1.63 9 -6 0 3.68 1.59 -9 -6 0 2.27 1.77 9 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2.33 15 6 0 3.94 2.97 16 -6 0 6.54 3.71 -16 -6 0 11.57 4.08 16 -6 0 7.43 3.17 -16 -6 0 8.07 3.92 -16 6 0 11.33 3.00 -16 6 0 2.60 2.55 16 6 0 8.07 4.45 -16 6 0 5.14 5.03 -16 6 0 9.49 3.33 16 6 0 10.00 3.56 -17 -6 0 13.99 4.55 17 -6 0 21.83 4.30 -17 -6 0 20.62 4.75 17 -6 0 17.62 4.29 17 6 0 11.28 5.23 -17 6 0 15.73 3.50 -17 6 0 13.34 3.84 -17 6 0 16.55 3.58 17 6 0 12.43 4.02 -17 6 0 12.59 3.65 18 -6 0 -2.13 3.91 18 -6 0 4.58 4.13 -18 -6 0 -5.70 4.08 18 -6 0 2.41 4.48 18 6 0 -7.26 5.19 18 6 0 -0.63 3.84 18 6 0 7.93 3.86 19 -6 0 3.20 4.93 19 -6 0 2.85 4.36 -19 -6 0 -0.74 8.41 -19 6 0 1.15 4.33 19 6 0 2.42 6.29 19 6 0 7.89 4.20 -1 -7 0 90.22 2.54 1 -7 0 82.58 4.63 -1 -7 0 85.41 2.64 -2 -7 0 47.03 2.05 -2 -7 0 40.90 2.12 2 -7 0 45.53 3.65 -3 -7 0 37.55 2.33 3 -7 0 39.28 1.70 3 -7 0 39.16 1.73 3 -7 0 32.43 3.28 -4 -7 0 24.72 2.10 4 -7 0 25.11 1.79 4 -7 0 28.05 1.80 -4 -7 0 27.66 2.33 4 -7 0 33.02 3.19 5 -7 0 7.18 1.91 -5 -7 0 4.91 1.33 5 -7 0 8.51 1.35 5 -7 0 6.30 1.21 -5 -7 0 6.68 1.58 6 -7 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59.47 3.65 6 -8 0 56.67 3.07 6 -8 0 67.24 4.70 -6 -8 0 61.76 3.78 6 -8 0 61.60 3.28 7 -8 0 29.90 4.18 7 -8 0 27.19 4.26 7 -8 0 26.13 2.79 -7 -8 0 26.16 3.60 7 -8 0 26.80 3.02 -7 -8 0 25.11 3.27 -7 -8 0 28.61 2.95 -8 -8 0 64.54 4.31 -8 -8 0 54.77 4.45 8 -8 0 59.35 4.77 -8 -8 0 54.38 5.59 8 -8 0 57.04 3.96 -8 -8 0 58.54 3.30 8 -8 0 61.60 6.50 8 -8 0 56.75 3.57 9 -8 0 20.81 2.71 9 -8 0 20.82 3.17 9 -8 0 24.73 3.01 -9 -8 0 21.60 4.06 -9 -8 0 18.95 3.00 9 -8 0 13.95 4.20 -9 -8 0 21.57 3.08 9 -8 0 25.30 3.76 10 -8 0 32.88 4.28 -10 -8 0 39.51 5.85 10 -8 0 43.44 5.58 -10 -8 0 34.71 4.72 10 -8 0 37.02 4.63 -10 -8 0 32.06 4.56 10 -8 0 34.26 3.92 10 8 0 39.65 2.79 10 8 0 33.39 2.65 11 -8 0 29.05 4.25 11 -8 0 24.73 4.93 11 -8 0 33.65 4.69 -11 -8 0 26.19 3.75 -11 -8 0 23.58 4.67 11 -8 0 22.84 3.50 11 8 0 22.43 3.23 11 8 0 30.72 5.24 11 8 0 27.82 3.23 -12 -8 0 16.30 4.12 12 -8 0 6.98 3.18 12 -8 0 10.76 3.19 12 -8 0 12.95 4.65 12 -8 0 8.42 2.74 -12 -8 0 12.99 3.74 12 8 0 7.95 2.44 12 8 0 8.46 4.51 12 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2.08 4 -9 0 10.41 4.57 -4 -9 0 16.21 2.11 4 -9 0 17.19 3.33 5 -9 0 94.04 3.22 5 -9 0 107.21 7.84 -5 -9 0 105.21 7.01 -5 -9 0 96.51 4.51 5 -9 0 96.40 6.06 -5 -9 0 93.30 4.38 6 -9 0 68.85 7.17 6 -9 0 45.41 5.11 -6 -9 0 49.12 4.35 6 -9 0 46.33 2.97 -6 -9 0 59.85 6.37 -6 -9 0 48.96 4.00 -6 -9 0 55.26 4.03 6 -9 0 47.29 3.32 -7 -9 0 65.25 4.58 7 -9 0 59.57 3.61 -7 -9 0 54.41 4.21 7 -9 0 58.03 5.61 -7 -9 0 64.31 4.73 7 -9 0 56.53 3.91 -7 -9 0 60.19 6.70 7 -9 0 64.00 7.68 8 -9 0 32.53 3.74 -8 -9 0 29.66 4.32 -8 -9 0 30.16 5.22 -8 -9 0 33.04 4.47 8 -9 0 34.33 4.09 8 -9 0 30.90 4.07 -8 -9 0 34.48 3.67 8 -9 0 31.30 5.30 -9 -9 0 10.84 3.25 9 -9 0 20.44 5.07 9 -9 0 13.34 2.94 -9 -9 0 10.78 4.44 9 -9 0 9.18 3.35 -9 -9 0 8.96 3.04 9 -9 0 11.88 2.61 -10 -9 0 7.03 3.96 10 -9 0 -1.64 2.46 10 -9 0 3.68 3.45 10 -9 0 9.59 5.05 10 -9 0 1.65 2.59 10 -9 0 6.20 4.43 -10 -9 0 5.45 2.84 -10 -9 0 15.41 3.56 11 -9 0 4.98 3.20 -11 -9 0 3.70 3.37 -11 -9 0 5.62 3.00 11 -9 0 4.00 2.69 11 -9 0 15.10 3.90 -11 -9 0 -3.93 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4 9 163.15 6.92 9 4 -9 162.28 6.08 -8 -4 9 14.22 3.36 8 -4 -9 13.07 2.27 -8 -4 9 15.50 2.50 8 -4 -9 20.33 2.83 -8 -4 9 13.75 2.16 -8 4 9 13.98 2.56 -8 4 9 18.99 2.87 -8 4 9 11.29 2.13 8 4 -9 15.76 2.49 7 -4 -9 84.29 4.43 -7 -4 9 80.33 4.77 7 -4 -9 77.23 4.49 -7 -4 9 72.63 4.08 7 4 -9 74.38 3.99 -7 4 9 79.53 4.23 -7 4 9 84.22 4.87 7 4 -9 84.06 3.99 -7 4 9 82.02 4.00 -6 -4 9 1.73 1.71 6 -4 -9 1.48 1.34 6 -4 -9 1.92 1.20 -6 -4 9 2.41 1.38 -6 4 9 4.92 1.56 6 4 -9 2.82 1.21 -6 4 9 2.18 1.34 -6 4 9 4.18 1.95 5 -4 -9 51.65 3.44 5 -4 -9 54.39 3.67 -5 -4 9 52.77 4.06 -5 -4 9 55.64 3.32 -5 4 9 51.41 4.08 5 4 -9 51.27 3.00 -5 4 9 51.96 3.25 -5 4 9 59.32 3.41 -4 -4 9 0.39 1.09 4 -4 -9 2.68 1.43 4 -4 -9 1.28 1.66 -4 -4 9 1.70 1.66 4 -4 -9 2.35 1.27 -4 4 9 1.38 1.17 4 4 -9 2.66 1.20 -4 4 9 2.00 1.69 -4 4 9 2.27 1.14 4 4 -9 -0.47 0.90 -3 -4 9 126.89 5.46 3 -4 -9 132.95 5.16 3 -4 -9 126.88 5.07 -3 -4 9 133.04 4.71 3 -4 -9 112.41 5.36 -3 4 9 132.89 4.79 -3 4 9 136.24 5.70 -3 4 9 127.74 4.73 3 4 -9 133.52 4.48 3 4 -9 130.37 4.34 -2 -4 9 51.15 2.93 2 -4 -9 55.12 3.54 2 -4 -9 45.62 3.31 2 4 -9 49.53 2.61 -2 4 9 50.23 3.71 2 4 -9 49.17 2.89 -2 4 9 49.85 2.98 -2 4 9 52.20 3.07 2 4 -9 51.22 2.97 -1 -4 9 82.25 4.40 -1 -4 9 87.37 3.69 1 -4 -9 86.47 4.08 1 -4 -9 88.46 4.20 1 4 -9 90.50 3.39 1 4 -9 86.25 3.27 -1 4 9 93.29 3.88 -1 4 9 87.46 3.79 1 4 -9 81.37 3.81 -1 4 9 86.42 4.69 0 -4 -9 119.43 4.87 0 -4 9 109.34 4.93 0 -4 9 111.57 5.01 0 -4 -9 114.45 4.93 0 -4 9 112.93 4.15 0 -4 -9 116.42 4.63 0 4 9 111.96 4.32 0 4 -9 111.68 3.73 0 4 9 109.91 4.41 0 4 -9 119.17 3.87 0 4 9 114.93 2.96 0 4 -9 118.72 4.58 -1 -4 -9 15.21 2.29 -1 -4 -9 14.90 2.24 -1 -4 -9 17.62 2.33 1 -4 9 11.98 2.06 1 -4 9 12.56 1.94 1 4 9 16.03 1.47 -1 4 -9 9.50 1.76 -1 4 -9 12.25 1.71 1 4 9 16.85 2.16 -1 4 -9 14.41 1.63 1 4 9 14.19 2.12 -2 -4 -9 119.37 4.81 -2 -4 -9 120.98 4.61 2 -4 9 125.59 5.35 -2 -4 -9 122.28 5.04 2 -4 9 116.52 4.25 -2 4 -9 118.38 4.90 -2 4 -9 123.19 4.02 2 4 9 124.93 4.81 -2 4 -9 118.72 3.87 2 4 9 116.77 4.52 -3 -4 -9 13.26 1.98 -3 -4 -9 13.79 2.15 -3 -4 -9 12.67 2.00 3 -4 9 12.86 2.18 3 -4 9 14.12 1.99 3 -4 9 12.88 2.50 -3 4 -9 14.01 1.73 3 4 9 15.70 2.27 -3 4 -9 11.82 1.63 3 4 9 12.43 2.55 -3 4 -9 12.23 2.25 3 4 9 11.01 2.21 -4 -4 -9 109.68 4.93 4 -4 9 110.15 5.13 4 -4 9 112.07 5.37 -4 -4 -9 106.09 4.46 -4 -4 -9 108.06 4.70 4 -4 9 112.63 4.27 -4 4 -9 110.38 5.00 4 4 9 104.92 4.70 -4 4 -9 107.68 3.80 4 4 9 109.55 4.06 -5 -4 -9 31.49 3.29 -5 -4 -9 31.28 3.42 5 -4 9 23.45 3.02 5 -4 9 26.10 2.61 -5 -4 -9 28.90 3.10 -5 -4 -9 27.87 4.37 5 -4 9 27.15 2.89 -5 4 -9 32.63 3.55 -5 4 -9 29.47 2.21 5 4 9 28.09 2.51 6 -4 9 122.07 4.76 6 -4 9 114.48 5.32 -6 -4 -9 118.04 4.75 -6 -4 -9 110.39 6.75 6 -4 9 116.58 5.29 -6 -4 -9 120.56 5.49 -6 4 -9 115.38 4.18 -6 4 -9 116.30 5.65 6 4 9 105.97 4.57 7 -4 9 19.61 2.65 7 -4 9 16.02 2.57 -7 -4 -9 19.96 3.29 -7 -4 -9 17.59 3.35 -7 -4 -9 20.19 2.72 7 4 9 17.75 3.68 -7 4 -9 21.51 2.31 7 4 9 18.04 2.83 -7 4 -9 23.47 3.51 7 4 9 13.22 2.39 8 -4 9 107.17 5.30 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1.36 4.28 -2 -4 -22 4.06 4.88 2 4 22 -3.68 5.30 -2 4 -22 7.53 5.32 -2 4 -22 -3.04 4.49 -3 -4 -22 -3.24 5.06 3 -4 22 2.94 5.43 3 -4 22 -4.17 4.11 3 -4 22 0.20 2.68 -3 4 -22 -4.35 5.66 -3 4 -22 6.42 6.69 3 4 22 2.20 5.46 4 -4 22 3.07 5.46 4 -4 22 2.42 4.61 -4 -4 -22 2.39 5.28 -4 4 -22 3.36 5.78 4 4 22 -0.40 5.44 4 4 22 -1.85 3.26 5 -4 22 11.44 6.44 5 -4 22 7.18 5.46 -5 -4 -22 3.95 5.87 -5 -4 -22 0.40 5.49 5 -4 22 -2.47 4.74 5 4 22 -5.36 5.32 -8 0 23 -0.47 4.10 8 0 -23 7.96 5.49 8 0 -23 -6.09 7.29 -8 0 23 6.89 6.19 8 0 -23 -2.65 6.12 -7 0 23 -1.48 5.55 -7 0 23 9.71 3.94 7 0 -23 -8.35 4.44 7 0 -23 7.91 5.37 -6 0 23 -5.73 3.79 6 0 -23 8.84 4.81 -6 0 23 -3.93 5.48 6 0 -23 -4.32 5.31 6 0 -23 -6.20 5.04 5 0 -23 -5.21 4.82 -5 0 23 -1.17 4.98 5 0 -23 -1.60 5.09 -5 0 23 5.52 3.90 5 0 -23 -6.82 4.35 4 0 -23 11.89 7.59 4 0 -23 7.68 4.57 -4 0 23 -1.18 5.38 -4 0 23 -1.62 3.58 -3 0 23 -4.48 3.74 -3 0 23 4.35 4.82 3 0 -23 -2.58 4.19 -3 0 23 11.99 4.79 3 0 -23 -7.46 4.95 -2 0 23 -1.36 3.77 -2 0 23 5.24 4.94 -2 0 23 4.14 4.88 2 0 -23 -8.34 4.64 2 0 -23 -7.39 4.61 -1 0 23 3.97 4.72 1 0 -23 -4.34 4.64 -1 0 23 3.34 4.58 1 0 -23 2.45 4.57 0 0 23 -0.59 4.31 0 0 -23 0.86 4.78 0 0 -23 5.56 4.22 0 0 23 -8.19 4.31 -1 0 -23 -3.62 4.88 1 0 23 0.71 4.60 1 0 23 -10.02 4.04 -1 0 -23 4.82 4.35 -2 0 -23 -0.54 4.50 -2 0 -23 -10.92 4.81 2 0 23 -2.41 5.39 2 0 23 -9.58 4.03 -2 0 -23 3.56 3.34 -3 0 -23 3.52 3.24 -3 0 -23 -0.72 5.10 -3 0 -23 1.02 4.85 -4 0 -23 -0.08 5.35 -4 0 -23 -1.51 3.08 -4 0 -23 6.66 4.83 -5 0 -23 -0.67 5.35 -5 0 -23 0.28 5.34 -5 0 -23 -0.88 6.37 -5 0 -23 -0.47 3.08 -6 0 -23 12.30 5.79 -6 0 -23 -3.57 2.99 -6 0 -23 3.83 5.59 -6 0 -23 5.94 8.92 -7 0 -23 -1.88 5.48 -7 0 -23 1.65 6.07 -7 0 -23 -4.20 2.91 -8 -1 23 7.91 4.66 -8 -1 23 2.87 5.79 8 -1 -23 -6.81 7.07 8 -1 -23 0.28 5.71 -8 1 23 0.22 2.95 -8 1 23 1.12 5.28 -8 1 23 13.33 6.19 -8 1 23 0.89 3.45 8 1 -23 3.24 5.55 7 -1 -23 -1.34 4.25 -7 -1 23 7.54 5.53 7 -1 -23 -2.22 5.57 -7 1 23 0.05 5.94 7 1 -23 9.69 7.05 -7 1 23 2.02 5.57 7 1 -23 -7.19 5.15 -7 1 23 4.87 3.49 7 1 -23 -2.18 9.46 -7 1 23 1.85 3.92 6 -1 -23 -3.30 4.65 6 -1 -23 -5.06 4.86 -6 -1 23 6.88 5.73 -6 1 23 -6.66 6.05 6 1 -23 10.06 5.65 -6 1 23 -3.42 3.25 -6 1 23 -1.92 5.50 6 1 -23 0.02 4.81 5 -1 -23 4.28 5.63 -5 -1 23 1.52 4.58 -5 -1 23 2.68 5.03 5 -1 -23 -0.43 4.70 5 1 -23 5.54 4.48 -5 1 23 9.37 3.45 5 1 -23 6.74 4.78 -5 1 23 4.71 5.77 -5 1 23 0.56 4.68 -4 -1 23 11.99 4.41 -4 -1 23 9.23 5.07 4 -1 -23 5.98 4.57 4 -1 -23 6.32 5.18 -4 -1 23 3.37 4.56 -4 1 23 10.27 5.72 4 1 -23 6.91 5.64 4 1 -23 5.62 5.17 -4 1 23 13.34 5.45 4 1 -23 15.79 5.13 -4 1 23 13.30 5.82 -4 1 23 10.18 3.93 -3 -1 23 10.23 4.88 3 -1 -23 3.00 4.35 3 -1 -23 -6.61 4.53 -3 -1 23 2.17 4.75 -3 -1 23 5.57 4.41 -3 1 23 5.12 4.45 3 1 -23 -1.90 4.95 -3 1 23 4.34 4.71 3 1 -23 5.55 4.96 -3 1 23 6.49 5.79 -3 1 23 -3.26 4.04 3 1 -23 -0.64 4.51 -2 -1 23 5.55 4.65 2 -1 -23 8.39 5.11 2 -1 -23 -1.45 4.77 2 -1 -23 0.56 7.17 -2 -1 23 -3.54 4.24 -2 1 23 8.32 4.98 -2 1 23 -2.65 5.20 -2 1 23 4.36 4.13 2 1 -23 5.57 4.40 2 1 -23 5.99 4.35 1 -1 -23 5.47 5.03 -1 -1 23 5.03 4.61 1 -1 -23 7.67 6.59 -1 -1 23 9.21 4.80 1 -1 -23 16.20 4.94 -1 1 23 1.18 4.85 1 1 -23 -2.46 4.86 1 1 -23 7.19 4.48 -1 1 23 7.97 4.97 1 1 -23 3.15 4.70 -1 1 23 5.13 4.68 -1 1 23 1.89 3.92 0 -1 -23 -11.75 5.61 0 -1 -23 -10.42 4.32 0 -1 23 3.79 4.61 0 -1 -23 13.25 4.96 0 -1 23 4.36 8.01 0 1 -23 0.12 4.42 0 1 23 0.48 4.53 0 1 -23 10.92 5.08 0 1 23 1.63 4.46 0 1 23 9.45 4.43 0 1 23 -5.09 4.57 0 1 -23 6.69 5.05 -1 -1 -23 7.24 5.27 -1 -1 -23 2.50 4.64 1 -1 23 6.88 4.32 -1 -1 -23 9.09 7.59 1 -1 23 5.49 4.88 -1 -1 -23 11.61 5.18 1 1 23 12.30 4.77 -1 1 -23 -2.37 4.60 1 1 23 10.14 4.66 -1 1 -23 -0.31 4.66 1 1 23 1.32 5.64 -1 1 -23 6.69 5.07 2 -1 23 3.61 3.91 -2 -1 -23 -1.22 4.97 -2 -1 -23 0.03 3.46 -2 -1 -23 -0.59 4.99 2 -1 23 0.35 4.68 -2 1 -23 4.09 4.90 -2 1 -23 4.91 5.07 2 1 23 -4.54 6.38 2 1 23 -2.30 4.48 2 1 23 0.43 4.20 -2 1 -23 5.25 4.16 3 -1 23 1.51 3.67 -3 -1 -23 2.15 4.37 -3 -1 -23 4.28 3.69 -3 -1 -23 4.32 5.37 -3 1 -23 -2.89 4.93 3 1 23 -4.36 7.71 -3 1 -23 4.16 4.47 3 1 23 -3.52 4.53 -3 1 -23 3.40 6.68 -4 -1 -23 1.08 5.23 -4 -1 -23 0.89 5.75 4 -1 23 6.53 5.21 -4 -1 -23 1.25 4.27 4 1 23 12.10 5.65 4 1 23 1.78 5.46 -4 1 -23 3.99 5.56 -4 1 -23 7.97 4.89 -5 -1 -23 6.45 3.76 -5 -1 -23 5.63 6.01 -5 -1 -23 5.19 5.18 5 1 23 4.21 5.32 -5 1 -23 2.11 5.87 5 1 23 -1.39 4.32 -5 1 -23 -0.56 4.56 -6 -1 -23 -3.14 5.33 -6 -1 -23 1.21 3.53 -6 -1 -23 1.38 5.35 6 1 23 4.45 7.50 -6 1 -23 1.66 5.54 -6 1 -23 0.54 5.00 -7 -1 -23 -1.03 3.51 7 -2 -23 2.78 7.54 -7 -2 23 8.74 5.78 7 -2 -23 10.53 5.66 -7 -2 23 14.47 5.21 -7 2 23 8.41 4.47 -7 2 23 5.69 6.50 7 2 -23 9.10 5.38 -7 2 23 0.98 6.75 6 -2 -23 9.62 5.37 -6 -2 23 1.44 4.97 -6 -2 23 2.66 5.39 6 2 -23 10.28 6.07 -6 2 23 0.16 6.12 -6 2 23 -4.49 5.33 -6 2 23 2.87 4.95 -5 -2 23 11.30 4.92 -5 -2 23 13.21 5.33 5 -2 -23 17.90 5.35 -5 -2 23 7.59 4.94 -5 2 23 23.04 6.20 -5 2 23 17.51 7.46 -5 2 23 13.23 6.04 5 2 -23 13.88 5.03 5 2 -23 8.55 8.42 -4 -2 23 12.49 4.94 4 -2 -23 1.12 5.25 -4 -2 23 -1.49 4.60 -4 -2 23 5.16 4.91 -4 2 23 7.75 5.73 -4 2 23 6.65 4.81 4 2 -23 2.90 4.89 -4 2 23 2.81 2.82 -3 -2 23 17.90 5.08 -3 -2 23 1.03 4.74 -3 -2 23 9.81 5.00 3 -2 -23 19.30 5.47 -3 2 23 3.16 5.74 -3 2 23 4.81 3.20 -3 2 23 15.19 5.89 3 2 -23 3.59 5.05 2 -2 -23 -5.36 4.84 2 -2 -23 -4.49 4.56 -2 -2 23 -6.66 4.31 -2 -2 23 -1.74 4.37 2 2 -23 3.58 4.90 -2 2 23 -3.16 5.23 -2 2 23 -1.08 3.21 -2 2 23 -2.97 4.47 2 2 -23 8.48 4.62 -1 -2 23 14.22 5.27 1 -2 -23 11.23 5.51 1 -2 -23 15.37 4.91 -1 2 23 9.51 5.89 -1 2 23 13.28 5.29 1 2 -23 15.35 4.62 1 2 -23 7.21 5.14 0 -2 -23 11.15 4.79 0 -2 -23 13.07 5.34 0 -2 23 13.22 4.39 0 2 23 19.16 5.68 0 2 23 8.96 5.52 0 2 -23 9.59 4.76 0 2 -23 9.20 5.03 1 -2 23 3.14 3.91 -1 -2 -23 1.36 5.62 -1 -2 -23 1.72 4.32 1 -2 23 10.01 4.99 -1 2 -23 4.38 5.18 1 2 23 0.40 5.22 1 2 23 8.27 5.83 -1 2 -23 5.88 4.93 -2 -2 -23 13.37 5.51 -2 -2 -23 19.15 5.58 2 -2 23 30.06 6.57 2 -2 23 26.73 5.16 2 -2 23 20.67 4.29 -2 2 -23 21.52 6.21 -2 2 -23 17.75 5.64 2 2 23 29.71 6.36 -3 -2 -23 1.36 5.55 -3 -2 -23 8.09 5.20 -3 -2 -23 9.24 4.26 3 -2 23 2.34 4.66 3 -2 23 7.55 3.73 -3 -2 -23 10.10 5.66 3 -2 23 13.49 4.88 -3 2 -23 12.59 4.99 3 2 23 -3.62 5.22 -3 2 -23 0.19 5.37 -4 -2 -23 9.19 5.46 -4 -2 -23 -2.54 4.02 -4 -2 -23 6.76 6.43 -4 -2 -23 -1.17 5.33 -4 2 -23 1.23 4.90 -4 2 -23 1.31 5.42 4 2 23 -2.56 5.12 -5 -2 -23 7.76 5.58 -5 -2 -23 0.69 4.80 -5 -2 -23 9.34 5.78 -5 2 -23 4.69 5.28 -5 2 -23 9.49 5.64 5 2 23 -1.78 5.42 -6 -2 -23 3.55 4.40 -5 -3 23 10.84 5.43 5 -3 -23 6.10 5.26 -5 -3 23 25.11 5.15 -5 -3 23 13.51 8.60 -5 3 23 11.00 6.57 -5 3 23 20.01 6.21 5 3 -23 20.58 5.95 -4 -3 23 -1.98 4.78 -4 -3 23 5.30 4.84 -4 -3 23 1.69 5.87 4 -3 -23 10.61 5.67 -4 -3 23 2.94 5.47 -4 3 23 2.19 6.85 -4 3 23 6.95 6.00 4 3 -23 6.04 4.88 -3 -3 23 8.92 4.97 -3 -3 23 8.42 5.69 3 -3 -23 17.32 6.00 -3 -3 23 15.85 5.34 -3 -3 23 10.56 5.53 -3 3 23 12.43 6.55 -3 3 23 10.16 5.35 3 3 -23 7.83 4.74 2 -3 -23 7.75 5.14 -2 -3 23 7.52 5.46 -2 -3 23 -0.53 4.44 -2 -3 23 6.29 5.77 2 3 -23 -11.91 4.66 -2 3 23 -5.55 5.91 -2 3 23 -1.82 5.44 -2 3 23 1.26 3.98 -2 3 23 3.92 9.25 -2 3 23 2.84 2.43 1 -3 -23 1.88 5.14 -1 -3 23 3.77 5.10 -1 -3 23 0.78 4.60 -1 -3 23 -4.32 4.25 -1 3 23 7.18 6.63 -1 3 23 10.65 5.64 1 3 -23 0.37 4.76 -1 3 23 4.95 2.98 1 3 -23 4.81 5.16 -1 3 23 14.21 6.14 0 -3 23 -1.19 4.21 0 -3 23 9.03 4.91 0 -3 23 -1.05 4.40 0 -3 -23 -3.19 5.38 0 3 -23 0.91 5.38 0 3 -23 2.17 4.49 0 3 23 4.87 6.12 0 3 23 -2.68 4.77 0 3 23 2.01 5.90 1 -3 23 2.41 5.13 -1 -3 -23 1.20 5.54 1 -3 23 3.49 4.05 -1 3 -23 3.25 4.34 1 3 23 4.14 7.04 -1 3 -23 5.04 5.64 1 3 23 3.23 4.75 2 -3 23 10.24 3.93 2 -3 23 8.47 5.13 -2 -3 -23 1.74 5.25 -2 3 -23 2.68 4.45 -2 3 -23 -0.65 5.82 2 3 23 17.13 5.99 2 3 23 3.33 3.24 -3 -3 -23 12.55 5.06 3 -3 23 12.25 4.64 3 -3 23 2.09 8.75 3 -3 23 12.87 8.43 -3 -3 -23 21.15 6.12 3 -3 23 14.75 3.63 -3 3 -23 0.18 5.59 3 3 23 11.43 6.37 -3 3 -23 13.09 5.08 4 -3 23 -8.37 8.21 4 -3 23 2.82 5.17 -4 -3 -23 -5.74 5.09 -4 -3 -23 4.41 5.80 4 -3 23 8.62 4.83 5 0 -24 10.81 5.56 -4 0 24 18.77 9.42 4 0 -24 5.88 5.99 4 0 -24 5.20 5.48 -4 0 24 -6.36 5.74 4 0 -24 -7.68 5.85 -3 0 24 26.91 6.33 -3 0 24 4.89 5.21 3 0 -24 15.79 5.42 3 0 -24 31.46 6.71 3 0 -24 20.42 5.67 -2 0 24 4.04 4.54 2 0 -24 2.97 5.38 -2 0 24 12.91 8.03 -2 0 24 5.61 5.61 2 0 -24 0.81 5.76 2 0 -24 -1.26 4.83 -1 0 24 28.00 6.21 1 0 -24 27.24 6.00 1 0 -24 28.49 5.98 1 0 -24 26.04 6.73 0 0 -24 16.91 6.50 0 0 -24 23.95 6.14 0 0 -24 32.86 6.68 0 0 24 18.27 5.76 0 0 24 14.17 5.79 1 0 24 39.11 6.00 -1 0 -24 34.12 6.56 -1 0 -24 26.20 6.40 -1 0 -24 31.42 7.42 2 0 24 26.15 5.58 -2 0 -24 16.49 5.46 -2 0 -24 37.43 7.02 -2 0 -24 28.70 11.03 -3 0 -24 1.73 5.60 -3 0 -24 -2.41 5.93 4 -1 -24 16.74 5.46 -4 -1 24 5.11 5.45 -4 -1 24 -4.08 5.74 4 -1 -24 11.30 5.56 -4 1 24 6.32 5.55 -4 1 24 2.58 4.07 -4 1 24 7.68 6.05 4 1 -24 3.13 5.43 4 1 -24 2.53 5.08 -3 -1 24 14.94 5.26 3 -1 -24 6.71 5.38 -3 -1 24 3.05 5.70 3 -1 -24 1.13 5.64 -3 1 24 7.67 3.93 -3 1 24 3.59 6.39 3 1 -24 6.51 5.01 3 1 -24 6.38 5.34 -3 1 24 -1.94 6.26 3 1 -24 10.37 6.49 2 -1 -24 3.49 5.34 -2 -1 24 19.41 5.53 2 -1 -24 15.67 4.83 -2 -1 24 12.46 5.04 2 -1 -24 2.84 5.53 -2 1 24 19.05 4.46 2 1 -24 14.50 7.08 -2 1 24 14.07 6.49 -2 1 24 6.24 6.17 2 1 -24 1.93 5.66 2 1 -24 8.80 4.85 1 -1 -24 9.59 4.68 1 -1 -24 16.26 5.65 1 -1 -24 13.13 5.16 -1 -1 24 18.68 5.69 1 1 -24 13.83 5.23 -1 1 24 3.92 5.80 1 1 -24 10.31 5.60 1 1 -24 8.09 9.10 -1 1 24 10.03 6.01 0 -1 -24 11.57 5.03 0 -1 -24 14.53 5.63 0 -1 24 17.78 5.30 0 1 24 34.12 6.68 0 1 -24 4.27 5.24 0 1 -24 20.43 6.51 0 1 24 15.47 5.87 1 -1 24 24.21 5.94 -1 -1 -24 26.93 5.02 -1 -1 -24 27.20 6.11 -1 -1 -24 38.12 6.66 -1 1 -24 13.19 5.96 1 1 24 38.30 7.72 -1 1 -24 19.27 6.26 1 1 24 14.23 5.72 -2 -1 -24 10.22 5.80 -2 -1 -24 8.23 4.28 -2 -1 -24 9.85 6.15 2 -1 24 7.90 4.69 2 1 24 12.06 6.17 -2 1 -24 5.49 5.54 -2 1 -24 6.55 5.68 -3 -1 -24 17.93 4.42 -3 -1 -24 10.29 5.39 2 -2 -24 20.71 6.36 -2 -2 24 19.48 5.66 -1 -2 24 9.79 5.31 1 -2 -24 -8.62 5.39 -1 -2 24 7.07 5.45 -1 2 24 -6.17 6.04 -1 2 24 8.17 5.98 -1 2 24 -3.50 3.05 0 -2 -24 6.79 4.86 0 -2 -24 2.76 5.84 0 2 24 -4.31 5.94 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 12219 _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received' #===END data_be337_2 _audit_creation_date 2016-04-20 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C15 H36 B10 I2 O3 P2 Ru, 0.5(C6 D6)' _chemical_formula_sum 'C18 H36 B10 D3 I2 O3 P2 Ru' _chemical_formula_weight 831.42 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'D' 'D' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 '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' 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 '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 'monoclinic' _space_group_IT_number 12 _space_group_name_H-M_alt 'C 1 2/m 1' _space_group_name_Hall '-C 2y' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 15.7357(8) _cell_length_b 12.9295(7) _cell_length_c 15.8165(8) _cell_angle_alpha 90 _cell_angle_beta 103.388(2) _cell_angle_gamma 90 _cell_volume 3130.5(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9434 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 32.57 _cell_measurement_theta_min 2.61 _shelx_estimated_absorpt_T_max 0.903 _shelx_estimated_absorpt_T_min 0.575 _exptl_absorpt_coefficient_mu 2.596 _exptl_absorpt_correction_T_max 0.3834 _exptl_absorpt_correction_T_min 0.3114 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0995 before and 0.0420 after correction. The Ratio of minimum to maximum transmission is 0.8122. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.764 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 1604 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.04 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_unetI/netI 0.0130 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 95071 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 32.633 _diffrn_reflns_theta_max 32.633 _diffrn_reflns_theta_min 2.278 _diffrn_ambient_temperature 100(2) _diffrn_detector 'Bruker PHOTON-100 area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5324 _reflns_number_total 5939 _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 'Bruker APEXII v2014.9-0 (Bruker, 2014)' _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 'XT (Sheldrick, 2015)' _refine_diff_density_max 1.794 _refine_diff_density_min -1.628 _refine_diff_density_rms 0.100 _refine_ls_extinction_coef 0.00054(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 228 _refine_ls_number_reflns 5939 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.0241 _refine_ls_R_factor_gt 0.0188 _refine_ls_restrained_S_all 1.043 _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^)+(0.0208P)^2^+7.5436P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.0472 _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. Uiso/Uaniso restraints and constraints Uanis(C2S) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004 3. Rigid body (RIGU) restrains C1S, C2S, C3S, C4S, C5S, C6S with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4. Others Fixed Sof: C1S(0.25) D1S(0.25) C2S(0.25) D2S(0.25) C3S(0.25) D3S(0.25) C4S(0.25) D4S(0.25) C5S(0.25) D5S(0.25) C6S(0.25) D6S(0.25) 5.a Ternary CH refined with riding coordinates: C11(H11), C21(H21) 5.b Aromatic/amide H refined with riding coordinates: C1S(D1S), C2S(D2S), C3S(D3S), C4S(D4S), C5S(D5S), C6S(D6S) 5.c Fitted hexagon refined as free rotating group: C1S(C2S,C3S,C4S,C5S,C6S) 5.d Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B, H23C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _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 Ru1 Ru 0.30052(2) 0.5000 0.31460(2) 0.00895(4) Uani 1 2 d S T P . . I1 I 0.32873(2) 0.5000 0.49453(2) 0.02232(4) Uani 1 2 d S T P . . I2 I 0.48408(2) 0.5000 0.31585(2) 0.01150(3) Uani 1 2 d S T P . . P1 P 0.30967(2) 0.32162(3) 0.28917(2) 0.01206(7) Uani 1 1 d . . . . . O1 O 0.34806(7) 0.31080(8) 0.19752(7) 0.0149(2) Uani 1 1 d . . . . . O2 O 0.10683(12) 0.5000 0.28156(15) 0.0313(4) Uani 1 2 d S T P . . C1 C 0.34055(9) 0.39765(11) 0.14474(9) 0.0123(2) Uani 1 1 d . . . . . C2 C 0.18196(15) 0.5000 0.29522(15) 0.0171(4) Uani 1 2 d S T P . . C11 C 0.39228(11) 0.23908(12) 0.35999(10) 0.0171(3) Uani 1 1 d . . . . . H11 H 0.4442 0.2845 0.3816 0.021 Uiso 1 1 calc R . . . . C12 C 0.36242(18) 0.2044(2) 0.44070(16) 0.0444(6) Uani 1 1 d . . . . . H12A H 0.3390 0.2639 0.4663 0.067 Uiso 1 1 calc GR . . . . H12B H 0.4122 0.1755 0.4832 0.067 Uiso 1 1 calc GR . . . . H12C H 0.3169 0.1516 0.4245 0.067 Uiso 1 1 calc GR . . . . C13 C 0.42516(15) 0.14801(18) 0.31559(15) 0.0367(5) Uani 1 1 d . . . . . H13A H 0.3784 0.0967 0.2990 0.055 Uiso 1 1 calc GR . . . . H13B H 0.4754 0.1164 0.3556 0.055 Uiso 1 1 calc GR . . . . H13C H 0.4428 0.1723 0.2635 0.055 Uiso 1 1 calc GR . . . . C21 C 0.20431(10) 0.25381(13) 0.25745(10) 0.0176(3) Uani 1 1 d . . . . . H21 H 0.1669 0.2980 0.2116 0.021 Uiso 1 1 calc R . . . . C22 C 0.15691(13) 0.24980(16) 0.33220(12) 0.0278(4) Uani 1 1 d . . . . . H22A H 0.1818 0.1943 0.3725 0.042 Uiso 1 1 calc GR . . . . H22B H 0.0946 0.2365 0.3086 0.042 Uiso 1 1 calc GR . . . . H22C H 0.1641 0.3161 0.3631 0.042 Uiso 1 1 calc GR . . . . C23 C 0.20655(13) 0.14789(15) 0.21566(13) 0.0271(4) Uani 1 1 d . . . . . H23A H 0.2411 0.1519 0.1716 0.041 Uiso 1 1 calc GR . . . . H23B H 0.1469 0.1262 0.1882 0.041 Uiso 1 1 calc GR . . . . H23C H 0.2331 0.0975 0.2603 0.041 Uiso 1 1 calc GR . . . . B1 B 0.29091(14) 0.5000 0.18252(14) 0.0118(4) Uani 1 2 d S T P . . B2 B 0.40520(14) 0.5000 0.18474(14) 0.0107(4) Uani 1 2 d S T P . . B3 B 0.23863(11) 0.43220(16) 0.08619(11) 0.0174(3) Uani 1 1 d . . . . . H3 H 0.1870(14) 0.3865(19) 0.0874(14) 0.024(6) Uiso 1 1 d . . . . . B4 B 0.42601(10) 0.43091(13) 0.09672(10) 0.0129(3) Uani 1 1 d . . . . . H4 H 0.4819(14) 0.3798(17) 0.1038(14) 0.019(5) Uiso 1 1 d . . . . . B5 B 0.32219(11) 0.38820(16) 0.03431(11) 0.0175(3) Uani 1 1 d . . . . . H5 H 0.3156(15) 0.310(2) 0.0042(15) 0.029(6) Uiso 1 1 d . . . . . B6 B 0.25865(17) 0.5000 -0.00464(16) 0.0198(5) Uani 1 2 d S T P . . H6 H 0.212(2) 0.5000 -0.066(2) 0.033(9) Uiso 1 2 d S T P . . B7 B 0.37336(16) 0.5000 0.00219(15) 0.0153(4) Uani 1 2 d S T P . . H7 H 0.396(2) 0.5000 -0.056(2) 0.025(8) Uiso 1 2 d S T P . . C1S C 0.0002(6) 0.6723(3) 0.0047(5) 0.0220(10) Uani 0.25 1 d . U . A -1 D1S D -0.0017 0.7443 0.0163 0.026 Uiso 0.25 1 calc R . . A -1 C2S C 0.0167(5) 0.6386(3) -0.0734(4) 0.0180(13) Uani 0.25 1 d G U . A -1 D2S D 0.0260 0.6875 -0.1152 0.022 Uiso 0.25 1 calc R . . A -1 C3S C 0.0196(3) 0.5334(4) -0.0904(3) 0.0259(13) Uani 0.25 1 d G U . A -1 D3S D 0.0309 0.5103 -0.1438 0.031 Uiso 0.25 1 calc R . . A -1 C4S C 0.0061(5) 0.4618(3) -0.0292(4) 0.0273(15) Uani 0.25 1 d G U . A -1 D4S D 0.0081 0.3899 -0.0408 0.033 Uiso 0.25 1 calc R . . A -1 C5S C -0.0104(5) 0.4955(5) 0.0489(3) 0.0312(15) Uani 0.25 1 d G U . A -1 D5S D -0.0197 0.4466 0.0907 0.037 Uiso 0.25 1 calc R . . A -1 C6S C -0.0133(4) 0.6008(5) 0.0659(3) 0.0293(16) Uani 0.25 1 d G U . A -1 D6S D -0.0246 0.6238 0.1192 0.035 Uiso 0.25 1 calc R . . A -1 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 Ru1 0.00968(7) 0.01030(7) 0.00702(6) 0.000 0.00225(5) 0.000 I1 0.02352(8) 0.03502(9) 0.00770(6) 0.000 0.00214(5) 0.000 I2 0.00952(6) 0.01277(6) 0.01094(6) 0.000 -0.00024(4) 0.000 P1 0.01509(16) 0.01127(15) 0.01112(15) -0.00179(12) 0.00567(12) -0.00320(13) O1 0.0214(5) 0.0122(5) 0.0143(5) -0.0022(4) 0.0103(4) -0.0031(4) O2 0.0141(8) 0.0397(11) 0.0414(11) 0.000 0.0095(8) 0.000 C1 0.0120(6) 0.0157(6) 0.0101(5) -0.0026(5) 0.0044(4) -0.0033(5) C2 0.0151(9) 0.0209(10) 0.0169(9) 0.000 0.0070(7) 0.000 C11 0.0219(7) 0.0130(6) 0.0177(7) 0.0015(5) 0.0070(5) 0.0003(5) C12 0.0570(14) 0.0448(13) 0.0413(12) 0.0297(10) 0.0319(11) 0.0280(11) C13 0.0332(10) 0.0333(10) 0.0410(11) -0.0129(9) 0.0031(8) 0.0144(9) C21 0.0194(7) 0.0191(7) 0.0158(6) -0.0039(5) 0.0072(5) -0.0086(6) C22 0.0307(9) 0.0301(9) 0.0279(8) -0.0054(7) 0.0176(7) -0.0145(8) C23 0.0290(9) 0.0236(8) 0.0300(9) -0.0120(7) 0.0095(7) -0.0132(7) B1 0.0084(8) 0.0175(10) 0.0096(8) 0.000 0.0023(7) 0.000 B2 0.0095(9) 0.0113(9) 0.0112(9) 0.000 0.0023(7) 0.000 B3 0.0104(7) 0.0318(9) 0.0101(6) -0.0038(6) 0.0026(5) -0.0050(6) B4 0.0119(7) 0.0151(7) 0.0131(6) -0.0016(5) 0.0058(5) -0.0007(5) B5 0.0158(7) 0.0271(9) 0.0110(6) -0.0047(6) 0.0059(5) -0.0063(6) B6 0.0129(10) 0.0374(15) 0.0092(9) 0.000 0.0027(8) 0.000 B7 0.0141(10) 0.0225(11) 0.0105(9) 0.000 0.0056(8) 0.000 C1S 0.0067(16) 0.020(2) 0.035(3) -0.011(4) -0.0038(18) 0.005(5) C2S 0.0112(19) 0.0152(19) 0.0248(19) 0.0048(15) -0.0011(15) -0.0019(16) C3S 0.017(3) 0.029(3) 0.029(3) -0.009(2) 0.002(3) 0.002(2) C4S 0.009(3) 0.035(4) 0.036(4) -0.001(3) 0.000(3) -0.001(3) C5S 0.018(3) 0.046(4) 0.030(3) -0.001(5) 0.006(2) 0.002(6) C6S 0.006(3) 0.052(5) 0.029(3) -0.006(3) 0.001(2) 0.001(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 I1 2.7769(2) . ? Ru1 I2 2.8840(3) . ? Ru1 P1 2.3513(4) . ? Ru1 P1 2.3513(4) 6_565 ? Ru1 C2 1.819(2) . ? Ru1 B1 2.059(2) . ? I2 B2 2.156(2) . ? P1 O1 1.7003(11) . ? P1 C11 1.8464(16) . ? P1 C21 1.8396(15) . ? O1 C1 1.3877(18) . ? O2 C2 1.151(3) . ? C1 B1 1.713(2) . ? C1 B2 1.700(2) . ? C1 B3 1.715(2) . ? C1 B4 1.745(2) . ? C1 B5 1.707(2) . ? C11 H11 1.0000 . ? C11 C12 1.526(2) . ? C11 C13 1.522(2) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C21 H21 1.0000 . ? C21 C22 1.538(2) . ? C21 C23 1.525(2) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? B1 C1 1.713(2) 6_565 ? B1 B2 1.791(3) . ? B1 B3 1.785(3) . ? B1 B3 1.785(3) 6_565 ? B2 C1 1.699(2) 6_565 ? B2 B4 1.748(2) . ? B2 B4 1.748(2) 6_565 ? B3 B3 1.753(4) 6_565 ? B3 H3 1.01(2) . ? B3 B5 1.796(2) . ? B3 B6 1.772(3) . ? B4 B4 1.787(3) 6_565 ? B4 H4 1.08(2) . ? B4 B5 1.789(2) . ? B4 B7 1.774(3) . ? B5 H5 1.11(2) . ? B5 B6 1.784(3) . ? B5 B7 1.785(2) . ? B6 B3 1.772(3) 6_565 ? B6 B5 1.784(3) 6_565 ? B6 H6 1.07(4) . ? B6 B7 1.783(3) . ? B7 B4 1.774(3) 6_565 ? B7 B5 1.785(2) 6_565 ? B7 H7 1.06(3) . ? C1S D1S 0.9500 . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C2S D2S 0.9500 . ? C2S C3S 1.3900 . ? C3S D3S 0.9500 . ? C3S C4S 1.3900 . ? C4S D4S 0.9500 . ? C4S C5S 1.3900 . ? C5S D5S 0.9500 . ? C5S C6S 1.3900 . ? C6S D6S 0.9500 . ? 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 I1 Ru1 I2 94.058(6) . . ? P1 Ru1 I1 100.008(10) 6_565 . ? P1 Ru1 I1 100.008(10) . . ? P1 Ru1 I2 84.273(10) . . ? P1 Ru1 I2 84.273(10) 6_565 . ? P1 Ru1 P1 157.550(19) . 6_565 ? C2 Ru1 I1 95.00(7) . . ? C2 Ru1 I2 170.94(7) . . ? C2 Ru1 P1 94.143(16) . . ? C2 Ru1 P1 94.143(16) . 6_565 ? C2 Ru1 B1 89.85(9) . . ? B1 Ru1 I1 175.15(6) . . ? B1 Ru1 I2 81.09(6) . . ? B1 Ru1 P1 79.597(11) . . ? B1 Ru1 P1 79.597(11) . 6_565 ? B2 I2 Ru1 68.95(6) . . ? O1 P1 Ru1 105.93(4) . . ? O1 P1 C11 97.50(6) . . ? O1 P1 C21 101.77(6) . . ? C11 P1 Ru1 121.71(5) . . ? C21 P1 Ru1 115.28(6) . . ? C21 P1 C11 110.70(8) . . ? C1 O1 P1 116.65(9) . . ? O1 C1 B1 113.42(11) . . ? O1 C1 B2 116.48(12) . . ? O1 C1 B3 118.31(12) . . ? O1 C1 B4 119.63(12) . . ? O1 C1 B5 121.87(12) . . ? B1 C1 B3 62.76(11) . . ? B1 C1 B4 114.91(11) . . ? B2 C1 B1 63.30(10) . . ? B2 C1 B3 113.73(12) . . ? B2 C1 B4 60.97(10) . . ? B2 C1 B5 112.42(12) . . ? B3 C1 B4 114.80(11) . . ? B5 C1 B1 115.42(13) . . ? B5 C1 B3 63.30(10) . . ? B5 C1 B4 62.43(9) . . ? O2 C2 Ru1 178.9(2) . . ? P1 C11 H11 105.8 . . ? C12 C11 P1 111.55(12) . . ? C12 C11 H11 105.8 . . ? C13 C11 P1 115.73(13) . . ? C13 C11 H11 105.8 . . ? C13 C11 C12 111.24(17) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? P1 C21 H21 105.5 . . ? C22 C21 P1 111.92(11) . . ? C22 C21 H21 105.5 . . ? C23 C21 P1 115.88(12) . . ? C23 C21 H21 105.5 . . ? C23 C21 C22 111.53(14) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C1 B1 Ru1 114.93(9) 6_565 . ? C1 B1 Ru1 114.93(9) . . ? C1 B1 C1 101.15(15) . 6_565 ? C1 B1 B2 57.98(8) . . ? C1 B1 B2 57.98(8) 6_565 . ? C1 B1 B3 103.82(13) . 6_565 ? C1 B1 B3 58.67(9) . . ? C1 B1 B3 103.82(13) 6_565 . ? C1 B1 B3 58.67(9) 6_565 6_565 ? B2 B1 Ru1 98.20(12) . . ? B3 B1 Ru1 140.99(10) . . ? B3 B1 Ru1 140.99(10) 6_565 . ? B3 B1 B2 106.20(13) . . ? B3 B1 B2 106.19(13) 6_565 . ? B3 B1 B3 58.83(15) . 6_565 ? C1 B2 I2 121.31(9) 6_565 . ? C1 B2 I2 121.31(9) . . ? C1 B2 C1 102.28(15) 6_565 . ? C1 B2 B1 58.72(9) . . ? C1 B2 B1 58.72(9) 6_565 . ? C1 B2 B4 107.94(14) . 6_565 ? C1 B2 B4 60.79(9) . . ? C1 B2 B4 107.93(14) 6_565 . ? C1 B2 B4 60.79(9) 6_565 6_565 ? B1 B2 I2 111.76(13) . . ? B4 B2 I2 126.43(11) 6_565 . ? B4 B2 I2 126.43(11) . . ? B4 B2 B1 110.92(13) 6_565 . ? B4 B2 B1 110.92(13) . . ? B4 B2 B4 61.48(13) . 6_565 ? C1 B3 B1 58.57(9) . . ? C1 B3 B3 105.10(8) . 6_565 ? C1 B3 H3 119.6(13) . . ? C1 B3 B5 58.14(9) . . ? C1 B3 B6 104.30(13) . . ? B1 B3 H3 119.1(13) . . ? B1 B3 B5 107.71(12) . . ? B3 B3 B1 60.59(7) 6_565 . ? B3 B3 H3 125.9(14) 6_565 . ? B3 B3 B5 108.47(9) 6_565 . ? B3 B3 B6 60.35(7) 6_565 . ? B5 B3 H3 120.1(13) . . ? B6 B3 B1 108.40(13) . . ? B6 B3 H3 126.9(13) . . ? B6 B3 B5 60.00(10) . . ? C1 B4 B2 58.24(9) . . ? C1 B4 B4 104.27(7) . 6_565 ? C1 B4 H4 119.6(12) . . ? C1 B4 B5 57.77(9) . . ? C1 B4 B7 103.56(12) . . ? B2 B4 B4 59.26(7) . 6_565 ? B2 B4 H4 121.7(11) . . ? B2 B4 B5 106.36(12) . . ? B2 B4 B7 106.08(12) . . ? B4 B4 H4 127.5(12) 6_565 . ? B4 B4 B5 107.98(9) 6_565 . ? B5 B4 H4 118.9(12) . . ? B7 B4 B4 59.76(7) . 6_565 ? B7 B4 H4 127.1(11) . . ? B7 B4 B5 60.12(10) . . ? C1 B5 B3 58.55(9) . . ? C1 B5 B4 59.80(9) . . ? C1 B5 H5 118.7(12) . . ? C1 B5 B6 104.11(13) . . ? C1 B5 B7 104.63(13) . . ? B3 B5 H5 118.6(12) . . ? B4 B5 B3 108.77(11) . . ? B4 B5 H5 120.0(12) . . ? B6 B5 B3 59.34(12) . . ? B6 B5 B4 107.91(13) . . ? B6 B5 H5 126.8(12) . . ? B6 B5 B7 59.95(12) . . ? B7 B5 B3 107.44(14) . . ? B7 B5 B4 59.51(11) . . ? B7 B5 H5 128.1(12) . . ? B3 B6 B3 59.29(15) 6_565 . ? B3 B6 B5 108.14(15) 6_565 . ? B3 B6 B5 60.66(10) 6_565 6_565 ? B3 B6 B5 60.66(10) . . ? B3 B6 B5 108.14(15) . 6_565 ? B3 B6 H6 121.0(16) 6_565 . ? B3 B6 H6 121.0(16) . . ? B3 B6 B7 108.56(15) 6_565 . ? B3 B6 B7 108.56(15) . . ? B5 B6 B5 108.22(17) . 6_565 ? B5 B6 H6 121.7(6) 6_565 . ? B5 B6 H6 121.7(6) . . ? B7 B6 B5 60.04(9) . . ? B7 B6 B5 60.04(9) . 6_565 ? B7 B6 H6 122.2(19) . . ? B4 B7 B4 60.48(13) 6_565 . ? B4 B7 B5 60.37(9) 6_565 6_565 ? B4 B7 B5 108.75(14) . 6_565 ? B4 B7 B5 108.75(14) 6_565 . ? B4 B7 B5 60.37(9) . . ? B4 B7 B6 108.65(14) . . ? B4 B7 B6 108.65(14) 6_565 . ? B4 B7 H7 123.0(14) 6_565 . ? B4 B7 H7 123.0(14) . . ? B5 B7 B5 108.18(17) . 6_565 ? B5 B7 H7 120.8(6) . . ? B5 B7 H7 120.8(6) 6_565 . ? B6 B7 B5 60.01(10) . . ? B6 B7 B5 60.01(10) . 6_565 ? B6 B7 H7 119.2(18) . . ? C2S C1S D1S 120.0 . . ? C2S C1S C6S 120.0 . . ? C6S C1S D1S 120.0 . . ? C1S C2S D2S 120.0 . . ? C1S C2S C3S 120.0 . . ? C3S C2S D2S 120.0 . . ? C2S C3S D3S 120.0 . . ? C4S C3S C2S 120.0 . . ? C4S C3S D3S 120.0 . . ? C3S C4S D4S 120.0 . . ? C3S C4S C5S 120.0 . . ? C5S C4S D4S 120.0 . . ? C4S C5S D5S 120.0 . . ? C6S C5S C4S 120.0 . . ? C6S C5S D5S 120.0 . . ? C1S C6S D6S 120.0 . . ? C5S C6S C1S 120.0 . . ? C5S C6S D6S 120.0 . . ? 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 Ru1 P1 O1 C1 -18.72(11) . . . . ? Ru1 P1 C11 C12 83.39(16) . . . . ? Ru1 P1 C11 C13 -148.10(13) . . . . ? Ru1 P1 C21 C22 -67.74(14) . . . . ? Ru1 P1 C21 C23 162.85(11) . . . . ? Ru1 B1 B2 I2 0.000(0) . . . . ? Ru1 B1 B2 C1 -114.34(8) . . . 6_565 ? Ru1 B1 B2 C1 114.34(8) . . . . ? Ru1 B1 B2 B4 -146.83(8) . . . 6_565 ? Ru1 B1 B2 B4 146.83(8) . . . . ? Ru1 B1 B3 C1 -91.87(16) . . . . ? Ru1 B1 B3 B3 134.1(2) . . . 6_565 ? Ru1 B1 B3 B5 -124.26(17) . . . . ? Ru1 B1 B3 B6 172.28(14) . . . . ? I2 B2 B4 C1 109.11(10) . . . . ? I2 B2 B4 B4 -116.03(13) . . . 6_565 ? I2 B2 B4 B5 142.45(11) . . . . ? I2 B2 B4 B7 -154.67(10) . . . . ? P1 O1 C1 B1 -1.23(16) . . . . ? P1 O1 C1 B2 69.42(15) . . . . ? P1 O1 C1 B3 -71.76(14) . . . . ? P1 O1 C1 B4 139.52(10) . . . . ? P1 O1 C1 B5 -146.34(11) . . . . ? O1 P1 C11 C12 -162.61(15) . . . . ? O1 P1 C11 C13 -34.09(15) . . . . ? O1 P1 C21 C22 178.15(13) . . . . ? O1 P1 C21 C23 48.73(14) . . . . ? O1 C1 B1 Ru1 25.07(16) . . . . ? O1 C1 B1 C1 149.50(9) . . . 6_565 ? O1 C1 B1 B2 109.03(14) . . . . ? O1 C1 B1 B3 -150.31(12) . . . 6_565 ? O1 C1 B1 B3 -111.00(13) . . . . ? O1 C1 B2 I2 -6.33(19) . . . . ? O1 C1 B2 C1 -145.34(10) . . . 6_565 ? O1 C1 B2 B1 -104.27(14) . . . . ? O1 C1 B2 B4 110.81(14) . . . . ? O1 C1 B2 B4 151.70(12) . . . 6_565 ? O1 C1 B3 B1 103.32(13) . . . . ? O1 C1 B3 B3 143.77(10) . . . 6_565 ? O1 C1 B3 B5 -113.61(14) . . . . ? O1 C1 B3 B6 -153.62(11) . . . . ? O1 C1 B4 B2 -105.72(14) . . . . ? O1 C1 B4 B4 -144.67(10) . . . 6_565 ? O1 C1 B4 B5 112.85(14) . . . . ? O1 C1 B4 B7 153.57(11) . . . . ? O1 C1 B5 B3 108.21(15) . . . . ? O1 C1 B5 B4 -109.40(15) . . . . ? O1 C1 B5 B6 147.86(13) . . . . ? O1 C1 B5 B7 -150.05(13) . . . . ? C1 B1 B2 I2 -114.34(8) . . . . ? C1 B1 B2 I2 114.34(8) 6_565 . . . ? C1 B1 B2 C1 131.31(16) . . . 6_565 ? C1 B1 B2 C1 -131.31(16) 6_565 . . . ? C1 B1 B2 B4 32.48(10) . . . . ? C1 B1 B2 B4 -32.48(10) 6_565 . . 6_565 ? C1 B1 B2 B4 98.83(13) . . . 6_565 ? C1 B1 B2 B4 -98.83(13) 6_565 . . . ? C1 B1 B3 C1 94.79(15) 6_565 . . . ? C1 B1 B3 B3 -39.24(7) 6_565 . . 6_565 ? C1 B1 B3 B3 -134.03(9) . . . 6_565 ? C1 B1 B3 B5 62.40(15) 6_565 . . . ? C1 B1 B3 B5 -32.39(11) . . . . ? C1 B1 B3 B6 -1.05(16) 6_565 . . . ? C1 B1 B3 B6 -95.84(13) . . . . ? C1 B2 B4 C1 -94.31(15) 6_565 . . . ? C1 B2 B4 B4 40.56(7) 6_565 . . 6_565 ? C1 B2 B4 B4 134.86(10) . . . 6_565 ? C1 B2 B4 B5 33.34(11) . . . . ? C1 B2 B4 B5 -60.96(14) 6_565 . . . ? C1 B2 B4 B7 96.23(12) . . . . ? C1 B2 B4 B7 1.92(16) 6_565 . . . ? C1 B3 B5 B4 -33.85(12) . . . . ? C1 B3 B5 B6 -134.00(13) . . . . ? C1 B3 B5 B7 -96.79(14) . . . . ? C1 B3 B6 B3 -99.45(11) . . . 6_565 ? C1 B3 B6 B5 -62.05(16) . . . 6_565 ? C1 B3 B6 B5 39.09(11) . . . . ? C1 B3 B6 B7 1.57(14) . . . . ? C1 B4 B5 B3 33.36(12) . . . . ? C1 B4 B5 B6 96.22(14) . . . . ? C1 B4 B5 B7 132.99(13) . . . . ? C1 B4 B7 B4 98.80(10) . . . 6_565 ? C1 B4 B7 B5 -39.53(10) . . . . ? C1 B4 B7 B5 61.19(15) . . . 6_565 ? C1 B4 B7 B6 -2.55(13) . . . . ? C1 B5 B6 B3 -39.26(11) . . . . ? C1 B5 B6 B3 -2.46(17) . . . 6_565 ? C1 B5 B6 B5 61.75(18) . . . 6_565 ? C1 B5 B6 B7 98.94(14) . . . . ? C1 B5 B7 B4 3.14(17) . . . 6_565 ? C1 B5 B7 B4 40.80(11) . . . . ? C1 B5 B7 B5 -60.88(19) . . . 6_565 ? C1 B5 B7 B6 -98.05(14) . . . . ? C11 P1 O1 C1 -144.79(11) . . . . ? C11 P1 C21 C22 75.36(14) . . . . ? C11 P1 C21 C23 -54.05(14) . . . . ? C21 P1 O1 C1 102.16(11) . . . . ? C21 P1 C11 C12 -56.96(17) . . . . ? C21 P1 C11 C13 71.55(15) . . . . ? B1 C1 B2 I2 97.94(15) . . . . ? B1 C1 B2 C1 -41.07(13) . . . 6_565 ? B1 C1 B2 B4 -144.92(13) . . . . ? B1 C1 B2 B4 -104.03(13) . . . 6_565 ? B1 C1 B3 B3 40.45(8) . . . 6_565 ? B1 C1 B3 B5 143.07(13) . . . . ? B1 C1 B3 B6 103.06(13) . . . . ? B1 C1 B4 B2 34.48(13) . . . . ? B1 C1 B4 B4 -4.47(12) . . . 6_565 ? B1 C1 B4 B5 -106.95(15) . . . . ? B1 C1 B4 B7 -66.23(14) . . . . ? B1 C1 B5 B3 -36.26(13) . . . . ? B1 C1 B5 B4 106.13(13) . . . . ? B1 C1 B5 B6 3.39(16) . . . . ? B1 C1 B5 B7 65.48(16) . . . . ? B1 B2 B4 C1 -31.73(9) . . . . ? B1 B2 B4 B4 103.14(10) . . . 6_565 ? B1 B2 B4 B5 1.62(14) . . . . ? B1 B2 B4 B7 64.50(13) . . . . ? B1 B3 B5 C1 32.56(10) . . . . ? B1 B3 B5 B4 -1.30(17) . . . . ? B1 B3 B5 B6 -101.44(14) . . . . ? B1 B3 B5 B7 -64.23(16) . . . . ? B1 B3 B6 B3 -38.29(14) . . . 6_565 ? B1 B3 B6 B5 100.25(13) . . . . ? B1 B3 B6 B5 -0.89(18) . . . 6_565 ? B1 B3 B6 B7 62.73(14) . . . . ? B2 C1 B1 Ru1 -83.96(13) . . . . ? B2 C1 B1 C1 40.47(13) . . . 6_565 ? B2 C1 B1 B3 100.66(13) . . . 6_565 ? B2 C1 B1 B3 139.97(13) . . . . ? B2 C1 B3 B1 -38.88(13) . . . . ? B2 C1 B3 B3 1.57(12) . . . 6_565 ? B2 C1 B3 B5 104.19(14) . . . . ? B2 C1 B3 B6 64.18(15) . . . . ? B2 C1 B4 B4 -38.95(8) . . . 6_565 ? B2 C1 B4 B5 -141.43(13) . . . . ? B2 C1 B4 B7 -100.70(12) . . . . ? B2 C1 B5 B3 -106.25(14) . . . . ? B2 C1 B5 B4 36.14(12) . . . . ? B2 C1 B5 B6 -66.60(15) . . . . ? B2 C1 B5 B7 -4.51(17) . . . . ? B2 B1 B3 C1 34.60(9) . . . . ? B2 B1 B3 B3 -99.42(9) . . . 6_565 ? B2 B1 B3 B5 2.21(14) . . . . ? B2 B1 B3 B6 -61.24(14) . . . . ? B2 B4 B5 C1 -33.54(10) . . . . ? B2 B4 B5 B3 -0.18(16) . . . . ? B2 B4 B5 B6 62.68(15) . . . . ? B2 B4 B5 B7 99.45(12) . . . . ? B2 B4 B7 B4 38.40(13) . . . 6_565 ? B2 B4 B7 B5 -99.93(12) . . . . ? B2 B4 B7 B5 0.79(17) . . . 6_565 ? B2 B4 B7 B6 -62.95(13) . . . . ? B3 C1 B1 Ru1 136.07(13) . . . . ? B3 C1 B1 C1 -99.50(13) . . . 6_565 ? B3 C1 B1 B2 -139.97(13) . . . . ? B3 C1 B1 B3 -39.31(12) . . . 6_565 ? B3 C1 B2 I2 136.60(11) . . . . ? B3 C1 B2 C1 -2.41(19) . . . 6_565 ? B3 C1 B2 B1 38.66(13) . . . . ? B3 C1 B2 B4 -106.26(12) . . . . ? B3 C1 B2 B4 -65.38(15) . . . 6_565 ? B3 C1 B4 B2 104.52(14) . . . . ? B3 C1 B4 B4 65.57(11) . . . 6_565 ? B3 C1 B4 B5 -36.91(13) . . . . ? B3 C1 B4 B7 3.81(15) . . . . ? B3 C1 B5 B4 142.39(13) . . . . ? B3 C1 B5 B6 39.65(12) . . . . ? B3 C1 B5 B7 101.74(14) . . . . ? B3 B1 B2 I2 -149.24(8) . . . . ? B3 B1 B2 I2 149.24(8) 6_565 . . . ? B3 B1 B2 C1 96.41(13) . . . 6_565 ? B3 B1 B2 C1 -96.42(13) 6_565 . . . ? B3 B1 B2 C1 34.90(10) 6_565 . . 6_565 ? B3 B1 B2 C1 -34.90(10) . . . . ? B3 B1 B2 B4 -2.42(13) . . . . ? B3 B1 B2 B4 -63.93(11) 6_565 . . . ? B3 B1 B2 B4 63.93(11) . . . 6_565 ? B3 B1 B2 B4 2.41(13) 6_565 . . 6_565 ? B3 B1 B3 C1 134.03(9) 6_565 . . . ? B3 B1 B3 B5 101.64(12) 6_565 . . . ? B3 B1 B3 B6 38.18(14) 6_565 . . . ? B3 B3 B5 C1 96.65(8) 6_565 . . . ? B3 B3 B5 B4 62.80(12) 6_565 . . . ? B3 B3 B5 B6 -37.35(9) 6_565 . . . ? B3 B3 B5 B7 -0.14(13) 6_565 . . . ? B3 B3 B6 B5 138.54(11) 6_565 . . . ? B3 B3 B6 B5 37.39(8) 6_565 . . 6_565 ? B3 B3 B6 B7 101.01(10) 6_565 . . . ? B3 B5 B6 B3 36.80(12) . . . 6_565 ? B3 B5 B6 B5 101.01(16) . . . 6_565 ? B3 B5 B6 B7 138.20(14) . . . . ? B3 B5 B7 B4 64.25(16) . . . 6_565 ? B3 B5 B7 B4 101.91(12) . . . . ? B3 B5 B7 B5 0.2(2) . . . 6_565 ? B3 B5 B7 B6 -36.94(13) . . . . ? B3 B6 B7 B4 -63.56(11) . . . 6_565 ? B3 B6 B7 B4 0.66(13) . . . . ? B3 B6 B7 B4 -0.66(13) 6_565 . . 6_565 ? B3 B6 B7 B4 63.56(11) 6_565 . . . ? B3 B6 B7 B5 100.70(14) 6_565 . . . ? B3 B6 B7 B5 -37.80(10) 6_565 . . 6_565 ? B3 B6 B7 B5 -100.70(14) . . . 6_565 ? B3 B6 B7 B5 37.80(10) . . . . ? B4 C1 B1 Ru1 -117.61(11) . . . . ? B4 C1 B1 C1 6.83(19) . . . 6_565 ? B4 C1 B1 B2 -33.65(13) . . . . ? B4 C1 B1 B3 67.01(15) . . . 6_565 ? B4 C1 B1 B3 106.32(13) . . . . ? B4 C1 B2 I2 -117.14(13) . . . . ? B4 C1 B2 C1 103.85(14) . . . 6_565 ? B4 C1 B2 B1 144.92(13) . . . . ? B4 C1 B2 B4 40.89(11) . . . 6_565 ? B4 C1 B3 B1 -106.49(13) . . . . ? B4 C1 B3 B3 -66.05(11) . . . 6_565 ? B4 C1 B3 B5 36.58(12) . . . . ? B4 C1 B3 B6 -3.43(16) . . . . ? B4 C1 B5 B3 -142.39(13) . . . . ? B4 C1 B5 B6 -102.74(13) . . . . ? B4 C1 B5 B7 -40.65(12) . . . . ? B4 B2 B4 C1 -134.86(10) 6_565 . . . ? B4 B2 B4 B5 -101.52(11) 6_565 . . . ? B4 B2 B4 B7 -38.64(13) 6_565 . . . ? B4 B4 B5 C1 -95.84(8) 6_565 . . . ? B4 B4 B5 B3 -62.49(12) 6_565 . . . ? B4 B4 B5 B6 0.38(12) 6_565 . . . ? B4 B4 B5 B7 37.15(9) 6_565 . . . ? B4 B4 B7 B5 -37.61(9) 6_565 . . 6_565 ? B4 B4 B7 B5 -138.33(10) 6_565 . . . ? B4 B4 B7 B6 -101.35(10) 6_565 . . . ? B4 B5 B6 B3 -64.82(16) . . . 6_565 ? B4 B5 B6 B3 -101.62(12) . . . . ? B4 B5 B6 B5 -0.6(2) . . . 6_565 ? B4 B5 B6 B7 36.58(13) . . . . ? B4 B5 B7 B4 -37.66(12) . . . 6_565 ? B4 B5 B7 B5 -101.68(16) . . . 6_565 ? B4 B5 B7 B6 -138.85(14) . . . . ? B5 C1 B1 Ru1 172.53(10) . . . . ? B5 C1 B1 C1 -63.03(17) . . . 6_565 ? B5 C1 B1 B2 -103.51(14) . . . . ? B5 C1 B1 B3 -2.85(16) . . . 6_565 ? B5 C1 B1 B3 36.46(12) . . . . ? B5 C1 B2 I2 -153.86(12) . . . . ? B5 C1 B2 C1 67.13(17) . . . 6_565 ? B5 C1 B2 B1 108.20(14) . . . . ? B5 C1 B2 B4 4.17(17) . . . 6_565 ? B5 C1 B2 B4 -36.72(12) . . . . ? B5 C1 B3 B1 -143.07(13) . . . . ? B5 C1 B3 B3 -102.63(9) . . . 6_565 ? B5 C1 B3 B6 -40.01(11) . . . . ? B5 C1 B4 B2 141.43(13) . . . . ? B5 C1 B4 B4 102.48(9) . . . 6_565 ? B5 C1 B4 B7 40.72(11) . . . . ? B5 B3 B6 B3 -138.54(11) . . . 6_565 ? B5 B3 B6 B5 -101.15(18) . . . 6_565 ? B5 B3 B6 B7 -37.53(10) . . . . ? B5 B4 B7 B4 138.33(10) . . . 6_565 ? B5 B4 B7 B5 100.72(17) . . . 6_565 ? B5 B4 B7 B6 36.98(10) . . . . ? B5 B6 B7 B4 101.36(13) 6_565 . . . ? B5 B6 B7 B4 -101.36(13) . . . 6_565 ? B5 B6 B7 B4 -37.14(10) . . . . ? B5 B6 B7 B4 37.14(10) 6_565 . . 6_565 ? B5 B6 B7 B5 -138.49(17) . . . 6_565 ? B5 B6 B7 B5 138.49(17) 6_565 . . . ? B6 B3 B5 C1 134.00(13) . . . . ? B6 B3 B5 B4 100.14(14) . . . . ? B6 B3 B5 B7 37.21(13) . . . . ? B6 B5 B7 B4 138.85(14) . . . . ? B6 B5 B7 B4 101.19(15) . . . 6_565 ? B6 B5 B7 B5 37.17(15) . . . 6_565 ? B7 B4 B5 C1 -132.99(13) . . . . ? B7 B4 B5 B3 -99.63(15) . . . . ? B7 B4 B5 B6 -36.77(13) . . . . ? B7 B5 B6 B3 -101.40(15) . . . 6_565 ? B7 B5 B6 B3 -138.20(14) . . . . ? B7 B5 B6 B5 -37.19(15) . . . 6_565 ? C1S C2S C3S C4S 0.0 . . . . ? C2S C1S C6S C5S 0.0 . . . . ? C2S C3S C4S C5S 0.0 . . . . ? C3S C4S C5S C6S 0.0 . . . . ? C4S C5S C6S C1S 0.0 . . . . ? C6S C1S C2S C3S 0.0 . . . . ? _shelx_res_file ; be337_2.res created by SHELXL-2014/7 TITL be337_2_a.res in C2/m REM Old TITL BE337_2 in C2/m #12 REM SHELXT solution in C2/m REM R1 0.081, Rweak 0.007, Alpha 0.146, Orientation as input REM Formula found by SHELXT: C20 B9 O3 P2 Ru I2 CELL 0.71073 15.7357 12.9295 15.8165 90 103.388 90 ZERR 4 0.0008 0.0007 0.0008 0 0.002 0 LATT 7 SYMM -X,+Y,-Z SFAC C D B H I O P Ru UNIT 72 12 40 144 8 12 8 4 RIGU C1S C2S C3S C4S C5S C6S ISOR 0.002 0.004 C2S L.S. 7 PLAN 9 SIZE 0.04 0.1 0.24 TEMP -173.15 BOND $H fmap 2 MORE -1 CONF acta 65.27 REM REM REM WGHT 0.020800 7.543600 EXTI 0.000544 FVAR 0.19059 RU1 8 0.300517 0.500000 0.314604 10.50000 0.00968 0.01030 = 0.00702 0.00000 0.00225 0.00000 I1 5 0.328731 0.500000 0.494535 10.50000 0.02352 0.03502 = 0.00770 0.00000 0.00214 0.00000 I2 5 0.484081 0.500000 0.315854 10.50000 0.00952 0.01277 = 0.01094 0.00000 -0.00024 0.00000 P1 7 0.309674 0.321623 0.289166 11.00000 0.01509 0.01127 = 0.01112 -0.00179 0.00567 -0.00320 O1 6 0.348059 0.310804 0.197515 11.00000 0.02141 0.01218 = 0.01426 -0.00219 0.01028 -0.00309 O2 6 0.106833 0.500000 0.281562 10.50000 0.01413 0.03972 = 0.04143 0.00000 0.00953 0.00000 C1 1 0.340548 0.397648 0.144743 11.00000 0.01203 0.01568 = 0.01007 -0.00259 0.00437 -0.00329 C2 1 0.181959 0.500000 0.295217 10.50000 0.01511 0.02089 = 0.01694 0.00000 0.00699 0.00000 C11 1 0.392279 0.239078 0.359991 11.00000 0.02191 0.01297 = 0.01772 0.00147 0.00697 0.00026 AFIX 13 H11 4 0.444239 0.284462 0.381553 11.00000 -1.20000 AFIX 0 C12 1 0.362419 0.204416 0.440695 11.00000 0.05705 0.04477 = 0.04132 0.02967 0.03187 0.02802 AFIX 137 H12A 4 0.339008 0.263897 0.466309 11.00000 -1.50000 H12B 4 0.412179 0.175495 0.483154 11.00000 -1.50000 H12C 4 0.316893 0.151594 0.424451 11.00000 -1.50000 AFIX 0 C13 1 0.425162 0.148012 0.315587 11.00000 0.03321 0.03326 = 0.04098 -0.01287 0.00308 0.01442 AFIX 137 H13A 4 0.378449 0.096674 0.299020 11.00000 -1.50000 H13B 4 0.475376 0.116446 0.355638 11.00000 -1.50000 H13C 4 0.442839 0.172270 0.263505 11.00000 -1.50000 AFIX 0 C21 1 0.204305 0.253815 0.257452 11.00000 0.01936 0.01913 = 0.01578 -0.00391 0.00717 -0.00863 AFIX 13 H21 4 0.166903 0.297975 0.211636 11.00000 -1.20000 AFIX 0 C22 1 0.156910 0.249803 0.332200 11.00000 0.03068 0.03012 = 0.02791 -0.00538 0.01760 -0.01452 AFIX 137 H22A 4 0.181802 0.194264 0.372538 11.00000 -1.50000 H22B 4 0.094614 0.236512 0.308590 11.00000 -1.50000 H22C 4 0.164112 0.316076 0.363107 11.00000 -1.50000 AFIX 0 C23 1 0.206547 0.147887 0.215661 11.00000 0.02899 0.02358 = 0.02996 -0.01203 0.00951 -0.01317 AFIX 137 H23A 4 0.241144 0.151884 0.171600 11.00000 -1.50000 H23B 4 0.146865 0.126174 0.188219 11.00000 -1.50000 H23C 4 0.233072 0.097518 0.260303 11.00000 -1.50000 AFIX 0 B1 3 0.290907 0.500000 0.182525 10.50000 0.00841 0.01748 = 0.00957 0.00000 0.00230 0.00000 B2 3 0.405200 0.500000 0.184737 10.50000 0.00950 0.01128 = 0.01120 0.00000 0.00230 0.00000 B3 3 0.238632 0.432197 0.086193 11.00000 0.01041 0.03181 = 0.01005 -0.00376 0.00258 -0.00497 H3 4 0.187008 0.386492 0.087379 11.00000 0.02412 B4 3 0.426015 0.430914 0.096721 11.00000 0.01191 0.01511 = 0.01315 -0.00163 0.00582 -0.00072 H4 4 0.481880 0.379835 0.103788 11.00000 0.01879 B5 3 0.322192 0.388199 0.034312 11.00000 0.01584 0.02709 = 0.01101 -0.00468 0.00594 -0.00631 H5 4 0.315639 0.310271 0.004227 11.00000 0.02923 B6 3 0.258652 0.500000 -0.004639 10.50000 0.01285 0.03740 = 0.00917 0.00000 0.00270 0.00000 H6 4 0.211653 0.500000 -0.065599 10.50000 0.03256 B7 3 0.373360 0.500000 0.002194 10.50000 0.01407 0.02249 = 0.01054 0.00000 0.00557 0.00000 H7 4 0.396187 0.500000 -0.056052 10.50000 0.02543 PART -1 AFIX 66 C1S 1 0.000247 0.672336 0.004724 10.25000 0.00666 0.02047 = 0.03454 -0.01133 -0.00383 0.00492 AFIX 43 D1S 2 -0.001744 0.744276 0.016331 10.25000 -1.20000 AFIX 65 C2S 1 0.016733 0.638632 -0.073390 10.25000 0.01124 0.01520 = 0.02485 0.00481 -0.00106 -0.00185 AFIX 43 D2S 2 0.026011 0.687536 -0.115172 10.25000 -1.20000 AFIX 65 C3S 1 0.019645 0.533374 -0.090372 10.25000 0.01729 0.02944 = 0.02918 -0.00887 0.00177 0.00163 AFIX 43 D3S 2 0.030913 0.510339 -0.143760 10.25000 -1.20000 AFIX 65 C4S 1 0.006071 0.461820 -0.029240 10.25000 0.00910 0.03476 = 0.03570 -0.00106 0.00015 -0.00095 AFIX 43 D4S 2 0.008061 0.389880 -0.040847 10.25000 -1.20000 AFIX 65 C5S 1 -0.010416 0.495522 0.048874 10.25000 0.01804 0.04620 = 0.02956 -0.00122 0.00621 0.00202 AFIX 43 D5S 2 -0.019693 0.446618 0.090655 10.25000 -1.20000 AFIX 65 C6S 1 -0.013328 0.600780 0.065858 10.25000 0.00612 0.05158 = 0.02884 -0.00590 0.00107 0.00083 AFIX 43 D6S 2 -0.024596 0.623815 0.119246 10.25000 -1.20000 AFIX 0 HKLF 4 REM be337_2_a.res in C2/m REM R1 = 0.0188 for 5324 Fo > 4sig(Fo) and 0.0241 for all 5939 data REM 228 parameters refined using 42 restraints END WGHT 0.0208 7.5435 REM Highest difference peak 1.794, deepest hole -1.628, 1-sigma level 0.100 Q1 1 0.0093 0.6595 -0.0475 11.00000 0.05 1.79 Q2 1 0.3508 0.4618 0.4882 11.00000 0.05 1.32 Q3 1 0.2900 0.5000 0.4903 10.50000 0.05 1.13 Q4 1 0.2275 0.5000 0.4920 10.50000 0.05 1.08 Q5 1 0.0216 0.6615 0.0096 11.00000 0.05 0.85 Q6 1 0.4558 0.5000 0.1394 10.50000 0.05 0.55 Q7 1 0.3574 0.0000 0.5087 10.50000 0.05 0.55 Q8 1 0.2804 0.5000 0.3412 10.50000 0.05 0.54 Q9 1 0.0065 0.6514 -0.0951 11.00000 0.05 0.52 ; _shelx_res_checksum 89282 _shelx_hkl_file ; -2 0 0 1736.63 45.40 -2 0 0 1816.72 45.20 2 0 0 1803.72 45.00 2 0 0 1778.72 45.20 2 0 0 1821.62 45.30 2 0 0 1735.43 45.10 2 0 0 1752.62 45.30 2 0 0 1753.92 45.40 2 0 0 1825.52 45.60 2 0 0 1764.52 45.10 -2 0 0 1732.63 45.20 -2 0 0 1788.72 45.30 4 0 0 117.89 3.80 4 0 0 118.89 3.80 4 0 0 116.89 4.10 4 0 0 118.09 4.30 4 0 0 116.59 3.80 4 0 0 115.79 3.70 -4 0 0 118.29 3.70 -4 0 0 115.59 4.00 -4 0 0 115.69 3.90 -4 0 0 121.69 3.80 -4 0 0 117.79 4.10 4 0 0 115.29 4.00 4 0 0 116.09 3.40 -4 0 0 116.99 3.70 -6 0 0 7469.85 181.88 6 0 0 7212.68 180.88 -6 0 0 7432.56 183.88 -6 0 0 7230.68 181.58 6 0 0 7250.47 181.38 6 0 0 7352.26 183.08 6 0 0 6962.00 181.58 6 0 0 6347.46 183.68 6 0 0 6631.54 184.88 6 0 0 7210.68 182.18 -6 0 0 7455.75 182.68 8 0 0 731.33 20.60 -8 0 0 725.43 20.30 -8 0 0 687.33 20.70 -8 0 0 736.23 19.30 -8 0 0 724.33 19.30 8 0 0 711.43 20.20 8 0 0 737.83 20.30 8 0 0 720.13 20.00 8 0 0 731.13 19.70 -8 0 0 729.03 20.00 8 0 0 716.43 19.60 8 0 0 723.63 19.40 8 0 0 711.73 19.70 8 0 0 710.03 18.70 -8 0 0 710.23 19.60 -8 0 0 664.13 19.90 8 0 0 740.43 18.70 -10 0 0 1488.35 42.80 10 0 0 1530.45 42.10 10 0 0 1589.94 42.50 -10 0 0 1574.94 41.40 -10 0 0 1628.54 42.40 -10 0 0 1594.84 41.00 10 0 0 1586.04 41.50 10 0 0 1562.24 41.10 10 0 0 1568.94 41.70 -10 0 0 1504.25 41.80 -10 0 0 1585.34 41.90 10 0 0 1598.84 41.50 10 0 0 1551.24 41.50 -10 0 0 1546.75 40.80 10 0 0 1529.85 42.50 10 0 0 1629.64 42.20 -12 0 0 331.57 10.70 12 0 0 344.37 12.20 12 0 0 332.17 12.80 12 0 0 346.47 11.60 12 0 0 338.87 12.90 12 0 0 334.77 12.20 12 0 0 323.97 13.40 -12 0 0 340.27 13.20 -12 0 0 328.07 10.40 12 0 0 341.97 11.40 12 0 0 339.87 10.90 12 0 0 329.37 11.40 -12 0 0 348.87 11.30 -12 0 0 335.37 12.90 -12 0 0 319.47 11.80 -12 0 0 348.37 11.80 -14 0 0 42.30 5.00 -14 0 0 34.40 7.80 -14 0 0 34.70 4.20 -14 0 0 35.80 3.60 14 0 0 31.60 5.20 14 0 0 35.50 5.70 -14 0 0 31.00 4.70 14 0 0 36.10 3.60 -14 0 0 36.10 5.90 14 0 0 34.20 4.30 14 0 0 45.80 5.30 14 0 0 28.40 4.50 -16 0 0 69.49 6.60 16 0 0 61.69 5.90 16 0 0 58.79 6.90 -16 0 0 72.29 6.70 -16 0 0 61.09 7.70 16 0 0 80.99 7.10 16 0 0 73.69 7.00 -16 0 0 72.19 8.00 -16 0 0 63.59 6.60 16 0 0 93.09 8.70 16 0 0 53.59 7.10 18 0 0 70.29 8.80 -18 0 0 90.99 8.20 18 0 0 66.99 6.80 18 0 0 65.79 9.50 -18 0 0 72.09 7.70 -18 0 0 68.49 9.40 -18 0 0 64.99 7.20 18 0 0 79.79 7.70 -20 0 0 3.20 7.00 20 0 0 3.80 7.30 -20 0 0 5.90 7.50 20 0 0 2.00 8.60 20 0 0 -9.70 10.10 -20 0 0 1.00 10.00 -22 0 0 212.38 18.70 -22 0 0 226.78 19.50 22 0 0 256.57 25.40 22 0 0 256.17 22.20 22 0 0 255.37 19.50 -3 -1 0 3021.70 76.79 3 -1 0 3040.60 76.49 3 -1 0 3039.50 76.99 3 -1 0 3190.68 76.99 3 -1 0 3038.70 76.79 3 -1 0 3053.99 76.99 -3 -1 0 3084.99 76.49 -3 -1 0 2927.61 76.89 3 -1 0 3119.59 77.29 3 -1 0 3019.50 76.79 -3 -1 0 2911.21 76.99 -3 -1 0 3061.19 77.79 3 -1 0 3049.50 76.79 3 -1 0 3051.19 77.59 -3 -1 0 2941.31 76.89 -3 -1 0 2938.01 76.79 -3 1 0 3203.38 77.49 3 1 0 3059.69 76.49 3 1 0 3000.90 76.89 -3 1 0 2949.51 76.99 3 1 0 2913.91 76.89 3 1 0 2934.41 76.79 -3 1 0 3061.49 76.89 3 1 0 2971.80 76.89 -3 1 0 3073.79 77.09 3 1 0 2902.81 76.69 3 1 0 2982.60 76.89 3 1 0 2981.30 76.69 3 1 0 2894.31 76.79 5 -1 0 6188.78 157.48 5 -1 0 6229.38 157.68 -5 -1 0 5834.82 157.18 5 -1 0 6418.26 157.68 5 -1 0 6220.18 156.88 -5 -1 0 6082.99 157.08 5 -1 0 6494.05 158.18 -5 -1 0 6403.96 158.28 -5 -1 0 6045.90 158.18 5 -1 0 6021.20 157.08 5 -1 0 5979.90 156.88 5 -1 0 6167.48 157.18 -5 -1 0 5954.60 156.88 5 -1 0 6322.57 157.78 5 -1 0 6217.98 157.28 -5 1 0 6304.97 158.48 -5 1 0 6413.36 158.28 5 1 0 5913.71 156.78 5 1 0 6151.48 157.28 5 1 0 6298.17 157.78 5 1 0 6203.98 158.78 -5 1 0 6448.15 156.88 -5 1 0 6197.98 156.88 -5 1 0 5939.21 157.28 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439.66 15.20 11 3 0 470.05 15.30 13 -3 0 20.70 5.40 13 -3 0 23.60 2.60 -13 -3 0 18.60 4.00 13 -3 0 22.00 2.80 13 -3 0 17.70 4.50 13 -3 0 22.90 2.50 13 -3 0 16.60 3.70 -13 -3 0 16.10 4.40 -13 -3 0 8.60 4.10 13 -3 0 23.40 3.70 13 -3 0 21.00 3.10 -13 -3 0 21.10 4.20 -13 -3 0 15.70 4.80 13 -3 0 20.60 2.30 13 3 0 17.20 4.60 13 3 0 11.70 4.10 -13 3 0 19.00 5.10 -13 3 0 25.40 3.10 13 3 0 17.30 4.30 -13 3 0 17.00 3.00 13 3 0 16.40 4.70 13 3 0 17.90 3.70 -13 3 0 21.20 3.90 13 3 0 31.70 5.30 15 -3 0 2.40 4.90 15 -3 0 3.30 2.80 -15 -3 0 2.50 5.40 15 -3 0 10.10 4.60 -15 -3 0 2.60 5.10 -15 -3 0 11.60 5.10 15 -3 0 0.60 2.90 -15 -3 0 4.70 4.80 15 -3 0 -3.10 3.40 15 -3 0 5.60 6.90 15 3 0 1.70 4.90 15 3 0 6.20 4.80 -15 3 0 2.90 3.20 15 3 0 -0.80 5.40 -15 3 0 0.00 3.90 15 3 0 10.30 6.30 -15 3 0 3.40 3.30 15 3 0 6.00 4.70 -15 3 0 -0.50 5.40 15 3 0 4.80 4.70 17 -3 0 13.00 6.00 -17 -3 0 9.00 5.80 -17 -3 0 0.80 7.80 17 -3 0 7.80 5.00 17 -3 0 17.10 9.80 17 -3 0 -2.80 8.10 -17 -3 0 5.70 8.50 -17 -3 0 11.30 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12 5 161.38 10.20 -4 12 5 155.68 10.10 4 12 -5 157.48 10.10 4 12 -5 148.29 10.80 4 12 -5 143.89 10.30 -4 12 5 146.99 6.30 4 12 -5 155.38 11.70 -4 12 5 140.09 8.70 -4 12 5 153.68 7.70 -2 -12 5 156.58 8.80 2 -12 -5 156.08 8.30 2 -12 -5 155.18 9.10 2 -12 -5 147.19 11.30 2 -12 -5 153.78 9.50 -2 -12 5 197.28 18.40 2 -12 -5 146.19 9.50 -2 -12 5 158.08 9.60 2 -12 -5 140.19 10.30 -2 -12 5 163.58 11.40 -2 -12 5 183.38 9.40 -2 -12 5 165.38 8.40 2 12 -5 175.38 11.00 -2 12 5 154.48 7.40 2 12 -5 181.48 9.90 2 12 -5 165.28 9.80 -2 12 5 151.88 8.80 -2 12 5 163.68 10.80 -2 12 5 141.09 10.00 -2 12 5 144.19 9.40 2 12 -5 175.48 10.70 0 -12 5 2047.70 54.29 0 -12 5 2029.40 55.09 0 -12 -5 1969.30 55.99 0 -12 -5 1964.00 55.69 0 -12 -5 2053.39 55.09 0 -12 -5 2008.70 54.99 0 -12 -5 2014.70 53.39 0 -12 5 2015.10 53.99 0 -12 5 2037.30 53.89 0 -12 5 2024.60 54.89 0 -12 5 1965.80 54.79 0 -12 -5 2066.09 55.69 0 12 5 1980.50 55.59 0 12 5 2065.49 52.79 0 12 -5 1969.70 55.69 0 12 -5 2035.00 54.49 0 12 -5 2097.59 53.59 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442.26 13.90 -3 -1 -10 439.46 15.30 3 -1 10 437.16 14.30 -3 -1 -10 456.75 15.50 -3 -1 -10 411.26 15.10 -3 -1 -10 442.86 12.60 3 -1 10 429.66 14.70 3 1 10 440.96 14.60 -3 1 -10 428.96 14.80 -3 1 -10 432.06 14.90 3 1 10 439.76 14.30 3 1 10 445.36 15.60 3 1 10 439.66 14.00 -3 1 -10 461.35 15.20 3 1 10 429.36 16.20 3 1 10 447.86 15.10 -3 1 -10 437.56 15.20 -3 1 -10 442.36 14.10 3 1 10 432.06 14.60 -3 1 -10 412.86 14.80 3 1 10 433.26 13.90 3 1 10 448.16 15.00 3 1 10 437.36 12.40 -3 1 -10 433.56 13.90 -5 -1 -10 2056.29 55.09 -5 -1 -10 2011.50 52.49 5 -1 10 2003.40 55.29 5 -1 10 1974.20 55.39 -5 -1 -10 1988.70 55.19 -5 -1 -10 2017.40 54.99 -5 -1 -10 1941.61 55.09 -5 -1 -10 2018.50 54.49 5 -1 10 2048.40 55.49 -5 -1 -10 2009.50 53.49 5 -1 10 2018.10 53.69 -5 -1 -10 2068.39 54.09 5 -1 10 2048.50 54.39 5 -1 10 2044.30 54.19 5 -1 10 2086.29 54.19 5 -1 10 2026.20 54.59 5 -1 10 1983.80 54.09 -5 1 -10 2005.00 54.89 5 1 10 2087.39 55.09 5 1 10 2033.80 54.49 -5 1 -10 1958.10 54.99 5 1 10 1962.70 54.09 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23 14.30 10.70 -10 -2 23 18.00 10.30 10 -2 -23 34.80 15.60 10 2 -23 -2.30 16.60 -10 2 23 1.20 10.00 -10 2 23 18.60 11.80 8 -2 -23 22.90 13.90 -8 -2 23 4.20 9.30 -8 -2 23 15.50 10.20 -8 2 23 -12.30 9.20 8 2 -23 -6.90 14.90 6 -2 -23 641.54 32.20 -6 -2 23 647.94 25.50 -6 -2 23 676.63 25.90 -6 2 23 601.14 25.40 6 2 -23 680.53 32.70 -4 -2 23 290.77 18.80 -4 -2 23 260.97 18.10 4 -2 -23 237.68 24.80 -4 2 23 257.17 17.90 4 2 -23 272.07 25.90 -2 -2 23 221.28 18.10 2 -2 -23 250.27 26.00 -2 -2 23 242.18 20.20 2 -2 -23 225.48 24.60 -2 2 23 194.88 17.70 2 2 -23 194.98 19.10 2 2 -23 259.07 21.60 0 -2 23 5.30 10.30 0 -2 23 -5.60 13.30 0 -2 23 13.00 9.60 0 -2 -23 -3.40 15.40 0 -2 -23 15.80 14.40 0 2 -23 29.70 14.00 0 2 -23 36.50 16.10 0 2 23 25.80 9.90 0 2 -23 25.20 16.60 -9 -3 23 205.38 19.40 -9 -3 23 186.08 18.60 9 -3 -23 170.48 27.30 9 -3 -23 155.68 17.30 -9 3 23 167.08 14.00 9 3 -23 166.98 19.40 -9 3 23 194.88 21.80 -7 -3 23 561.44 24.10 -7 -3 23 602.04 24.30 7 -3 -23 571.74 31.30 -7 3 23 548.65 24.50 7 3 -23 492.45 31.60 -5 -3 23 5.10 9.30 -5 -3 23 -3.80 9.70 5 -3 -23 19.70 14.60 5 3 -23 15.60 15.30 -5 3 23 -3.00 9.10 3 -3 -23 18.10 12.60 -3 -3 23 21.20 9.50 -3 -3 23 34.70 11.30 3 -3 -23 12.80 13.90 3 3 -23 0.90 14.70 -3 3 23 25.60 9.40 3 3 -23 32.50 12.00 1 -3 -23 520.35 28.80 1 -3 -23 539.95 30.40 -1 -3 23 516.75 24.60 -1 -3 23 470.05 27.70 -1 -3 23 570.64 23.20 1 3 -23 486.05 27.30 -1 3 23 480.85 24.20 1 3 -23 502.35 31.20 1 3 -23 498.45 32.60 -8 -4 23 -5.70 10.00 8 -4 -23 -14.50 14.40 -8 -4 23 2.00 10.40 -8 4 23 14.70 10.80 -8 4 23 6.20 11.30 8 4 -23 4.60 16.80 -6 -4 23 508.55 23.70 6 -4 -23 452.25 30.10 -6 -4 23 478.35 22.70 6 4 -23 547.05 31.40 -6 4 23 515.65 23.50 4 -4 -23 294.47 26.90 4 -4 -23 319.37 27.20 -4 -4 23 283.77 21.30 -4 -4 23 299.17 18.80 -4 4 23 282.57 19.20 4 4 -23 295.67 27.70 2 -4 -23 223.98 18.00 -2 -4 23 222.48 17.80 -2 -4 23 228.88 21.40 2 -4 -23 241.88 20.30 -2 -4 23 231.78 23.60 2 4 -23 257.37 27.70 2 4 -23 273.67 28.60 -2 4 23 222.48 22.40 -7 -5 23 347.27 20.20 7 -5 -23 339.97 31.40 -7 -5 23 353.36 22.30 -7 5 23 301.57 24.40 -5 -5 23 42.00 9.90 -5 -5 23 36.70 11.80 5 -5 -23 52.79 15.70 -5 5 23 45.90 13.60 5 5 -23 59.79 18.10 -5 5 23 65.09 16.30 5 5 -23 16.10 16.10 -3 -5 23 107.09 16.30 3 -5 -23 54.79 15.80 3 -5 -23 86.29 14.90 -3 -5 23 85.29 10.90 -3 -5 23 84.39 13.70 3 5 -23 110.89 17.60 3 5 -23 97.29 17.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 1181 _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received' #===END data_be345 _audit_creation_date 2016-05-03 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C22 H46 B10 O4 P2 Ru' _chemical_formula_sum 'C22 H46 B10 O4 P2 Ru' _chemical_formula_weight 645.70 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 '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 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.9080(6) _cell_length_b 13.3367(7) _cell_length_c 21.9824(11) _cell_angle_alpha 90 _cell_angle_beta 99.305(2) _cell_angle_gamma 90 _cell_volume 3155.8(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9730 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.19 _cell_measurement_theta_min 2.42 _shelx_estimated_absorpt_T_max 0.975 _shelx_estimated_absorpt_T_min 0.885 _exptl_absorpt_coefficient_mu 0.626 _exptl_absorpt_correction_T_max 0.6944 _exptl_absorpt_correction_T_min 0.6524 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0835 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.9395. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.359 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'plate' _exptl_crystal_F_000 1336 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.04 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0685 _diffrn_reflns_av_unetI/netI 0.0366 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 92484 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 27.678 _diffrn_reflns_theta_max 27.678 _diffrn_reflns_theta_min 2.420 _diffrn_ambient_temperature 100(2) _diffrn_detector 'Bruker PHOTON-100 area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6023 _reflns_number_total 7374 _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 'Bruker APEXII v2014.9-0 (Bruker, 2014)' _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 'XT (Sheldrick, 2015)' _refine_diff_density_max 1.025 _refine_diff_density_min -0.649 _refine_diff_density_rms 0.081 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 394 _refine_ls_number_reflns 7374 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0536 _refine_ls_R_factor_gt 0.0364 _refine_ls_restrained_S_all 1.069 _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^)+(0.0288P)^2^+3.8276P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.0775 _refine_special_details ? _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 Ternary CH refined with riding coordinates: C11(H11), C14(H14), C21(H21), C24(H24) 2.b Secondary CH2 refined with riding coordinates: C6(H6A,H6B), C9(H9A,H9B) 2.c Idealised Me refined as rotating group: C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B, H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C23(H23A, H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _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 Ru1 Ru 0.30988(2) 0.31406(2) 0.42289(2) 0.01409(6) Uani 1 1 d . . . . . P1 P 0.37510(6) 0.35123(5) 0.32881(3) 0.01459(13) Uani 1 1 d . . . . . P2 P 0.17615(6) 0.23048(5) 0.47966(3) 0.01604(13) Uani 1 1 d . . . . . O1 O 0.28432(15) 0.29226(12) 0.27049(7) 0.0162(4) Uani 1 1 d . . . . . O2 O 0.07424(15) 0.15960(12) 0.43206(7) 0.0164(4) Uani 1 1 d . . . . . O3 O 0.55340(19) 0.35486(19) 0.51225(10) 0.0439(6) Uani 1 1 d . . . . . O4 O 0.1934(2) 0.51926(15) 0.43702(11) 0.0405(5) Uani 1 1 d . . . . . C1 C 0.1697(2) 0.25945(18) 0.28326(11) 0.0145(5) Uani 1 1 d . . . . . C2 C 0.0560(2) 0.18852(18) 0.37002(10) 0.0157(5) Uani 1 1 d . . . . . C3 C 0.4626(3) 0.3377(2) 0.47993(12) 0.0247(6) Uani 1 1 d . . . . . C4 C 0.2414(2) 0.4444(2) 0.43294(12) 0.0238(6) Uani 1 1 d . . . . . C5 C 0.2687(3) -0.0802(2) 0.38660(14) 0.0324(7) Uani 1 1 d . . . . . H5A H 0.2881 -0.1475 0.3730 0.049 Uiso 1 1 calc GR . . . . H5B H 0.1784 -0.0716 0.3813 0.049 Uiso 1 1 calc GR . . . . H5C H 0.3043 -0.0716 0.4302 0.049 Uiso 1 1 calc GR . . . . C6 C 0.3240(3) -0.00177(19) 0.34794(12) 0.0229(6) Uani 1 1 d . . . . . H6A H 0.4152 -0.0111 0.3537 0.027 Uiso 1 1 calc R . . . . H6B H 0.2911 -0.0135 0.3039 0.027 Uiso 1 1 calc R . . . . C7 C 0.2964(2) 0.10624(18) 0.36396(11) 0.0168(5) Uani 1 1 d . . . . . C8 C 0.3668(2) 0.16137(18) 0.40734(11) 0.0166(5) Uani 1 1 d . . . . . C9 C 0.4791(2) 0.1142(2) 0.44792(11) 0.0219(6) Uani 1 1 d . . . . . H9A H 0.4665 0.0407 0.4479 0.026 Uiso 1 1 calc R . . . . H9B H 0.4804 0.1379 0.4907 0.026 Uiso 1 1 calc R . . . . C10 C 0.6068(2) 0.1350(2) 0.43018(13) 0.0295(6) Uani 1 1 d . . . . . H10A H 0.6088 0.1094 0.3886 0.044 Uiso 1 1 calc GR . . . . H10B H 0.6710 0.1014 0.4595 0.044 Uiso 1 1 calc GR . . . . H10C H 0.6223 0.2074 0.4312 0.044 Uiso 1 1 calc GR . . . . C11 C 0.5249(2) 0.30511(19) 0.31264(11) 0.0187(5) Uani 1 1 d . . . . . H11 H 0.5348 0.2364 0.3309 0.022 Uiso 1 1 calc R . . . . C12 C 0.6326(2) 0.3670(2) 0.34720(14) 0.0313(7) Uani 1 1 d . . . . . H12A H 0.6405 0.4297 0.3249 0.047 Uiso 1 1 calc GR . . . . H12B H 0.7099 0.3286 0.3501 0.047 Uiso 1 1 calc GR . . . . H12C H 0.6162 0.3823 0.3887 0.047 Uiso 1 1 calc GR . . . . C13 C 0.5365(2) 0.2924(2) 0.24467(12) 0.0232(6) Uani 1 1 d . . . . . H13A H 0.4678 0.2509 0.2242 0.035 Uiso 1 1 calc GR . . . . H13B H 0.6156 0.2597 0.2414 0.035 Uiso 1 1 calc GR . . . . H13C H 0.5335 0.3583 0.2248 0.035 Uiso 1 1 calc GR . . . . C14 C 0.3543(2) 0.48338(18) 0.30440(11) 0.0186(5) Uani 1 1 d . . . . . H14 H 0.2669 0.5001 0.3090 0.022 Uiso 1 1 calc R . . . . C15 C 0.4351(3) 0.5556(2) 0.34811(13) 0.0308(7) Uani 1 1 d . . . . . H15A H 0.4428 0.5306 0.3905 0.046 Uiso 1 1 calc GR . . . . H15B H 0.3963 0.6221 0.3455 0.046 Uiso 1 1 calc GR . . . . H15C H 0.5177 0.5603 0.3362 0.046 Uiso 1 1 calc GR . . . . C16 C 0.3619(3) 0.5058(2) 0.23744(12) 0.0278(6) Uani 1 1 d . . . . . H16A H 0.4484 0.5005 0.2309 0.042 Uiso 1 1 calc GR . . . . H16B H 0.3313 0.5738 0.2273 0.042 Uiso 1 1 calc GR . . . . H16C H 0.3109 0.4574 0.2109 0.042 Uiso 1 1 calc GR . . . . C21 C 0.2367(2) 0.1303(2) 0.53404(11) 0.0215(6) Uani 1 1 d . . . . . H21 H 0.2791 0.0817 0.5097 0.026 Uiso 1 1 calc R . . . . C22 C 0.3377(3) 0.1679(2) 0.58586(12) 0.0293(6) Uani 1 1 d . . . . . H22A H 0.3901 0.2172 0.5692 0.044 Uiso 1 1 calc GR . . . . H22B H 0.3889 0.1112 0.6033 0.044 Uiso 1 1 calc GR . . . . H22C H 0.2986 0.1992 0.6182 0.044 Uiso 1 1 calc GR . . . . C23 C 0.1391(3) 0.0694(2) 0.56046(13) 0.0290(6) Uani 1 1 d . . . . . H23A H 0.1063 0.1093 0.5917 0.043 Uiso 1 1 calc GR . . . . H23B H 0.1772 0.0080 0.5794 0.043 Uiso 1 1 calc GR . . . . H23C H 0.0713 0.0518 0.5273 0.043 Uiso 1 1 calc GR . . . . C24 C 0.0689(2) 0.3114(2) 0.51438(12) 0.0237(6) Uani 1 1 d . . . . . H24 H 0.0442 0.3658 0.4835 0.028 Uiso 1 1 calc R . . . . C25 C 0.1348(3) 0.3650(2) 0.57194(13) 0.0353(7) Uani 1 1 d . . . . . H25A H 0.1513 0.3171 0.6061 0.053 Uiso 1 1 calc GR . . . . H25B H 0.0818 0.4192 0.5830 0.053 Uiso 1 1 calc GR . . . . H25C H 0.2134 0.3931 0.5636 0.053 Uiso 1 1 calc GR . . . . C26 C -0.0535(3) 0.2631(2) 0.52484(14) 0.0320(7) Uani 1 1 d . . . . . H26A H -0.0898 0.2258 0.4879 0.048 Uiso 1 1 calc GR . . . . H26B H -0.1115 0.3155 0.5333 0.048 Uiso 1 1 calc GR . . . . H26C H -0.0376 0.2172 0.5600 0.048 Uiso 1 1 calc GR . . . . B1 B 0.1503(2) 0.2830(2) 0.35659(12) 0.0138(5) Uani 1 1 d . . . . . B2 B 0.1761(3) 0.1563(2) 0.33128(12) 0.0150(5) Uani 1 1 d . . . . . B3 B -0.0130(2) 0.3022(2) 0.35143(13) 0.0167(6) Uani 1 1 d . . . . . H3 H -0.047(2) 0.3461(19) 0.3856(11) 0.012(6) Uiso 1 1 d . . . . . B4 B 0.0633(3) 0.3500(2) 0.29346(13) 0.0175(6) Uani 1 1 d . . . . . H4 H 0.082(2) 0.424(2) 0.2859(12) 0.021(7) Uiso 1 1 d . . . . . B5 B 0.0283(3) 0.0996(2) 0.31223(13) 0.0192(6) Uani 1 1 d . . . . . H5 H 0.022(2) 0.024(2) 0.3250(12) 0.024(7) Uiso 1 1 d . . . . . B6 B -0.0873(3) 0.1883(2) 0.32488(13) 0.0196(6) Uani 1 1 d . . . . . H6 H -0.165(3) 0.162(2) 0.3466(12) 0.023(7) Uiso 1 1 d . . . . . B7 B -0.0821(3) 0.2904(2) 0.27334(14) 0.0203(6) Uani 1 1 d . . . . . H7 H -0.161(3) 0.335(2) 0.2541(12) 0.023(7) Uiso 1 1 d . . . . . B8 B 0.0383(3) 0.2663(2) 0.22959(13) 0.0190(6) Uani 1 1 d . . . . . H8 H 0.042(3) 0.292(2) 0.1857(13) 0.027(8) Uiso 1 1 d . . . . . B9 B 0.1059(3) 0.1479(2) 0.25307(13) 0.0180(6) Uani 1 1 d . . . . . H9 H 0.151(2) 0.104(2) 0.2223(12) 0.021(7) Uiso 1 1 d . . . . . B10 B -0.0563(3) 0.1660(2) 0.24893(13) 0.0213(6) Uani 1 1 d . . . . . H10 H -0.122(3) 0.131(2) 0.2135(13) 0.025(7) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01423(10) 0.01473(10) 0.01293(10) -0.00268(8) 0.00107(7) 0.00131(8) P1 0.0132(3) 0.0152(3) 0.0152(3) -0.0011(2) 0.0017(2) 0.0005(2) P2 0.0195(3) 0.0166(3) 0.0123(3) -0.0013(2) 0.0037(2) 0.0033(3) O1 0.0138(8) 0.0194(9) 0.0155(8) -0.0010(7) 0.0029(7) -0.0020(7) O2 0.0200(9) 0.0168(9) 0.0130(8) 0.0010(6) 0.0043(7) 0.0013(7) O3 0.0285(12) 0.0677(16) 0.0319(12) -0.0193(11) -0.0062(10) -0.0054(11) O4 0.0448(13) 0.0202(11) 0.0601(15) -0.0095(10) 0.0195(11) 0.0042(10) C1 0.0134(11) 0.0155(12) 0.0140(11) 0.0005(9) 0.0007(9) -0.0009(9) C2 0.0160(11) 0.0164(12) 0.0148(11) 0.0015(10) 0.0029(9) 0.0002(10) C3 0.0247(14) 0.0309(16) 0.0189(13) -0.0079(11) 0.0043(11) 0.0000(12) C4 0.0240(14) 0.0226(14) 0.0257(14) -0.0051(11) 0.0071(11) -0.0016(12) C5 0.0462(18) 0.0167(14) 0.0335(16) 0.0041(12) 0.0040(14) 0.0045(13) C6 0.0279(14) 0.0192(13) 0.0217(13) -0.0020(11) 0.0048(11) 0.0058(11) C7 0.0209(13) 0.0158(12) 0.0151(12) 0.0015(10) 0.0068(10) 0.0051(10) C8 0.0182(12) 0.0176(13) 0.0150(12) 0.0018(9) 0.0058(10) 0.0054(10) C9 0.0228(13) 0.0247(14) 0.0174(12) 0.0013(11) 0.0005(10) 0.0065(11) C10 0.0223(14) 0.0397(17) 0.0259(15) 0.0051(13) 0.0023(11) 0.0110(13) C11 0.0166(12) 0.0187(13) 0.0212(12) 0.0020(10) 0.0044(10) 0.0031(10) C12 0.0167(14) 0.0408(18) 0.0363(16) -0.0088(14) 0.0042(12) -0.0016(12) C13 0.0226(13) 0.0234(14) 0.0257(14) 0.0006(11) 0.0097(11) 0.0023(11) C14 0.0194(13) 0.0151(12) 0.0217(13) -0.0004(10) 0.0045(10) 0.0003(10) C15 0.0392(17) 0.0206(14) 0.0313(16) -0.0010(12) 0.0021(13) -0.0077(13) C16 0.0368(16) 0.0192(14) 0.0269(15) 0.0049(11) 0.0043(12) 0.0045(12) C21 0.0264(14) 0.0231(14) 0.0150(12) 0.0040(10) 0.0034(10) 0.0065(11) C22 0.0333(16) 0.0362(17) 0.0170(13) 0.0051(12) -0.0006(11) 0.0063(13) C23 0.0358(16) 0.0268(15) 0.0261(14) 0.0056(12) 0.0100(12) 0.0040(13) C24 0.0288(14) 0.0230(13) 0.0208(13) -0.0052(11) 0.0083(11) 0.0045(12) C25 0.0439(18) 0.0363(17) 0.0281(16) -0.0106(13) 0.0130(14) 0.0039(15) C26 0.0285(15) 0.0316(16) 0.0400(17) -0.0016(13) 0.0176(13) 0.0072(13) B1 0.0143(13) 0.0130(12) 0.0143(13) 0.0008(10) 0.0033(10) 0.0026(10) B2 0.0191(14) 0.0147(13) 0.0114(12) -0.0006(10) 0.0032(10) -0.0004(11) B3 0.0133(13) 0.0172(14) 0.0194(14) 0.0024(11) 0.0023(11) 0.0031(11) B4 0.0146(13) 0.0190(14) 0.0181(14) 0.0046(11) 0.0001(11) 0.0035(11) B5 0.0229(15) 0.0184(15) 0.0158(14) -0.0003(11) 0.0017(11) -0.0036(12) B6 0.0143(13) 0.0229(15) 0.0209(14) 0.0015(12) 0.0013(11) -0.0038(12) B7 0.0152(14) 0.0222(15) 0.0219(15) 0.0031(12) -0.0013(11) -0.0002(11) B8 0.0174(14) 0.0234(15) 0.0151(14) 0.0026(12) -0.0002(11) -0.0027(12) B9 0.0204(14) 0.0177(14) 0.0153(13) -0.0005(11) 0.0009(11) -0.0004(12) B10 0.0205(14) 0.0246(16) 0.0175(14) 0.0026(12) -0.0012(11) -0.0042(12) _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 Ru1 P1 2.3462(6) . ? Ru1 P2 2.3489(7) . ? Ru1 C3 1.942(3) . ? Ru1 C4 1.920(3) . ? Ru1 C8 2.172(2) . ? Ru1 B1 2.122(3) . ? P1 O1 1.6828(17) . ? P1 C11 1.834(2) . ? P1 C14 1.846(3) . ? P2 O2 1.6875(18) . ? P2 C21 1.843(3) . ? P2 C24 1.846(3) . ? O1 C1 1.395(3) . ? O2 C2 1.400(3) . ? O3 C3 1.145(3) . ? O4 C4 1.137(3) . ? C1 B1 1.689(3) . ? C1 B2 1.728(4) . ? C1 B4 1.714(4) . ? C1 B8 1.705(4) . ? C1 B9 1.729(4) . ? C2 B1 1.683(4) . ? C2 B2 1.728(4) . ? C2 B3 1.712(4) . ? C2 B5 1.728(4) . ? C2 B6 1.710(4) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C5 C6 1.531(4) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C6 C7 1.525(3) . ? C7 C8 1.343(3) . ? C7 B2 1.543(4) . ? C8 C9 1.529(3) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.532(4) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11 1.0000 . ? C11 C12 1.533(4) . ? C11 C13 1.529(3) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14 1.0000 . ? C14 C15 1.534(4) . ? C14 C16 1.517(4) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C21 H21 1.0000 . ? C21 C22 1.535(4) . ? C21 C23 1.526(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24 1.0000 . ? C24 C25 1.528(4) . ? C24 C26 1.533(4) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? B1 B2 1.815(4) . ? B1 B3 1.785(4) . ? B1 B4 1.789(4) . ? B2 B5 1.769(4) . ? B2 B9 1.769(4) . ? B3 H3 1.07(2) . ? B3 B4 1.750(4) . ? B3 B6 1.776(4) . ? B3 B7 1.767(4) . ? B4 H4 1.03(3) . ? B4 B7 1.765(4) . ? B4 B8 1.779(4) . ? B5 H5 1.06(3) . ? B5 B6 1.783(4) . ? B5 B9 1.783(4) . ? B5 B10 1.776(4) . ? B6 H6 1.10(3) . ? B6 B7 1.778(4) . ? B6 B10 1.781(4) . ? B7 H7 1.08(3) . ? B7 B8 1.778(4) . ? B7 B10 1.780(4) . ? B8 H8 1.03(3) . ? B8 B9 1.784(4) . ? B8 B10 1.783(4) . ? B9 H9 1.07(3) . ? B9 B10 1.773(4) . ? B10 H10 1.07(3) . ? 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 P1 Ru1 P2 150.64(2) . . ? C3 Ru1 P1 100.61(8) . . ? C3 Ru1 P2 105.99(8) . . ? C3 Ru1 C8 90.94(10) . . ? C3 Ru1 B1 176.08(10) . . ? C4 Ru1 P1 95.12(8) . . ? C4 Ru1 P2 94.70(8) . . ? C4 Ru1 C3 95.05(11) . . ? C4 Ru1 C8 173.70(10) . . ? C4 Ru1 B1 87.96(11) . . ? C8 Ru1 P1 85.66(6) . . ? C8 Ru1 P2 81.75(6) . . ? B1 Ru1 P1 76.57(7) . . ? B1 Ru1 P2 76.20(7) . . ? B1 Ru1 C8 86.14(10) . . ? O1 P1 Ru1 110.35(6) . . ? O1 P1 C11 97.39(10) . . ? O1 P1 C14 101.26(10) . . ? C11 P1 Ru1 120.44(8) . . ? C11 P1 C14 109.61(12) . . ? C14 P1 Ru1 114.67(8) . . ? O2 P2 Ru1 109.86(6) . . ? O2 P2 C21 97.31(11) . . ? O2 P2 C24 100.71(11) . . ? C21 P2 Ru1 120.04(9) . . ? C21 P2 C24 109.92(12) . . ? C24 P2 Ru1 115.59(9) . . ? C1 O1 P1 115.42(14) . . ? C2 O2 P2 115.17(14) . . ? O1 C1 B1 112.84(18) . . ? O1 C1 B2 115.05(19) . . ? O1 C1 B4 116.96(19) . . ? O1 C1 B8 121.61(19) . . ? O1 C1 B9 120.71(19) . . ? B1 C1 B2 64.15(15) . . ? B1 C1 B4 63.40(15) . . ? B1 C1 B8 115.44(19) . . ? B1 C1 B9 114.95(19) . . ? B2 C1 B9 61.55(15) . . ? B4 C1 B2 116.21(19) . . ? B4 C1 B9 114.66(19) . . ? B8 C1 B2 114.32(19) . . ? B8 C1 B4 62.71(16) . . ? B8 C1 B9 62.59(16) . . ? O2 C2 B1 112.48(19) . . ? O2 C2 B2 114.31(19) . . ? O2 C2 B3 117.65(19) . . ? O2 C2 B5 120.5(2) . . ? O2 C2 B6 122.49(19) . . ? B1 C2 B2 64.26(15) . . ? B1 C2 B3 63.43(15) . . ? B1 C2 B5 115.08(19) . . ? B1 C2 B6 115.28(19) . . ? B3 C2 B2 116.18(19) . . ? B3 C2 B5 114.47(19) . . ? B5 C2 B2 61.56(15) . . ? B6 C2 B2 114.09(18) . . ? B6 C2 B3 62.51(16) . . ? B6 C2 B5 62.45(16) . . ? O3 C3 Ru1 177.3(3) . . ? O4 C4 Ru1 175.4(2) . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? C5 C6 H6A 108.8 . . ? C5 C6 H6B 108.8 . . ? H6A C6 H6B 107.6 . . ? C7 C6 C5 114.0(2) . . ? C7 C6 H6A 108.8 . . ? C7 C6 H6B 108.8 . . ? C6 C7 B2 119.1(2) . . ? C8 C7 C6 124.7(2) . . ? C8 C7 B2 116.0(2) . . ? C7 C8 Ru1 118.69(17) . . ? C7 C8 C9 120.1(2) . . ? C9 C8 Ru1 121.08(17) . . ? C8 C9 H9A 108.1 . . ? C8 C9 H9B 108.1 . . ? C8 C9 C10 116.9(2) . . ? H9A C9 H9B 107.3 . . ? C10 C9 H9A 108.1 . . ? C10 C9 H9B 108.1 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? P1 C11 H11 105.7 . . ? C12 C11 P1 111.03(18) . . ? C12 C11 H11 105.7 . . ? C13 C11 P1 116.33(18) . . ? C13 C11 H11 105.7 . . ? C13 C11 C12 111.5(2) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? P1 C14 H14 104.9 . . ? C15 C14 P1 112.73(18) . . ? C15 C14 H14 104.9 . . ? C16 C14 P1 116.51(18) . . ? C16 C14 H14 104.9 . . ? C16 C14 C15 111.6(2) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? P2 C21 H21 105.7 . . ? C22 C21 P2 112.56(19) . . ? C22 C21 H21 105.7 . . ? C23 C21 P2 115.72(18) . . ? C23 C21 H21 105.7 . . ? C23 C21 C22 110.6(2) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? P2 C24 H24 105.2 . . ? C25 C24 P2 111.79(19) . . ? C25 C24 H24 105.2 . . ? C25 C24 C26 112.1(2) . . ? C26 C24 P2 116.24(19) . . ? C26 C24 H24 105.2 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C1 B1 Ru1 118.46(16) . . ? C1 B1 B2 58.98(14) . . ? C1 B1 B3 104.10(18) . . ? C1 B1 B4 59.00(15) . . ? C2 B1 Ru1 118.85(16) . . ? C2 B1 C1 101.68(18) . . ? C2 B1 B2 59.08(15) . . ? C2 B1 B3 59.09(15) . . ? C2 B1 B4 104.29(19) . . ? B2 B1 Ru1 103.98(15) . . ? B3 B1 Ru1 135.63(17) . . ? B3 B1 B2 108.45(19) . . ? B3 B1 B4 58.66(15) . . ? B4 B1 Ru1 135.16(18) . . ? B4 B1 B2 108.42(19) . . ? C1 B2 C2 98.30(18) . . ? C1 B2 B1 56.87(14) . . ? C1 B2 B5 104.50(19) . . ? C1 B2 B9 59.25(15) . . ? C2 B2 B1 56.66(14) . . ? C2 B2 B5 59.22(15) . . ? C2 B2 B9 104.55(19) . . ? C7 B2 C1 125.2(2) . . ? C7 B2 C2 122.3(2) . . ? C7 B2 B1 115.0(2) . . ? C7 B2 B5 126.8(2) . . ? C7 B2 B9 128.8(2) . . ? B5 B2 B1 106.88(19) . . ? B9 B2 B1 107.06(19) . . ? B9 B2 B5 60.52(16) . . ? C2 B3 B1 57.48(14) . . ? C2 B3 H3 120.6(13) . . ? C2 B3 B4 104.70(19) . . ? C2 B3 B6 58.68(15) . . ? C2 B3 B7 104.8(2) . . ? B1 B3 H3 119.5(13) . . ? B4 B3 B1 60.77(15) . . ? B4 B3 H3 125.0(13) . . ? B4 B3 B6 108.5(2) . . ? B4 B3 B7 60.22(16) . . ? B6 B3 B1 107.21(19) . . ? B6 B3 H3 120.6(13) . . ? B7 B3 B1 108.3(2) . . ? B7 B3 H3 126.2(13) . . ? B7 B3 B6 60.27(16) . . ? C1 B4 B1 57.60(14) . . ? C1 B4 B3 104.51(19) . . ? C1 B4 H4 119.7(15) . . ? C1 B4 B7 104.5(2) . . ? C1 B4 B8 58.39(15) . . ? B1 B4 H4 120.6(15) . . ? B3 B4 B1 60.58(15) . . ? B3 B4 H4 126.8(15) . . ? B3 B4 B7 60.34(16) . . ? B3 B4 B8 108.4(2) . . ? B7 B4 B1 108.2(2) . . ? B7 B4 H4 126.1(15) . . ? B7 B4 B8 60.22(17) . . ? B8 B4 B1 107.1(2) . . ? B8 B4 H4 118.9(15) . . ? C2 B5 B2 59.22(15) . . ? C2 B5 H5 118.3(15) . . ? C2 B5 B6 58.28(15) . . ? C2 B5 B9 103.97(19) . . ? C2 B5 B10 103.9(2) . . ? B2 B5 H5 116.5(15) . . ? B2 B5 B6 108.7(2) . . ? B2 B5 B9 59.74(16) . . ? B2 B5 B10 108.1(2) . . ? B6 B5 H5 120.9(15) . . ? B6 B5 B9 107.8(2) . . ? B9 B5 H5 126.9(15) . . ? B10 B5 H5 129.5(15) . . ? B10 B5 B6 60.08(17) . . ? B10 B5 B9 59.77(16) . . ? C2 B6 B3 58.81(15) . . ? C2 B6 B5 59.27(15) . . ? C2 B6 H6 116.7(14) . . ? C2 B6 B7 104.35(19) . . ? C2 B6 B10 104.47(19) . . ? B3 B6 B5 108.79(19) . . ? B3 B6 H6 118.4(14) . . ? B3 B6 B7 59.61(16) . . ? B3 B6 B10 107.8(2) . . ? B5 B6 H6 118.3(15) . . ? B7 B6 B5 108.2(2) . . ? B7 B6 H6 128.8(14) . . ? B7 B6 B10 60.02(17) . . ? B10 B6 B5 59.78(16) . . ? B10 B6 H6 129.1(14) . . ? B3 B7 B6 60.12(16) . . ? B3 B7 H7 121.5(14) . . ? B3 B7 B8 107.8(2) . . ? B3 B7 B10 108.2(2) . . ? B4 B7 B3 59.43(16) . . ? B4 B7 B6 107.8(2) . . ? B4 B7 H7 119.0(15) . . ? B4 B7 B8 60.30(16) . . ? B4 B7 B10 108.4(2) . . ? B6 B7 H7 124.4(14) . . ? B6 B7 B10 60.08(16) . . ? B8 B7 B6 108.0(2) . . ? B8 B7 H7 120.2(14) . . ? B8 B7 B10 60.13(17) . . ? B10 B7 H7 123.3(15) . . ? C1 B8 B4 58.90(15) . . ? C1 B8 B7 104.31(19) . . ? C1 B8 H8 120.9(16) . . ? C1 B8 B9 59.36(15) . . ? C1 B8 B10 104.40(19) . . ? B4 B8 H8 120.3(16) . . ? B4 B8 B9 108.9(2) . . ? B4 B8 B10 107.6(2) . . ? B7 B8 B4 59.48(16) . . ? B7 B8 H8 125.8(16) . . ? B7 B8 B9 108.1(2) . . ? B7 B8 B10 60.01(17) . . ? B9 B8 H8 119.5(16) . . ? B10 B8 H8 125.7(16) . . ? B10 B8 B9 59.63(16) . . ? C1 B9 B2 59.20(15) . . ? C1 B9 B5 103.88(19) . . ? C1 B9 B8 58.05(15) . . ? C1 B9 H9 120.8(14) . . ? C1 B9 B10 103.8(2) . . ? B2 B9 B5 59.74(16) . . ? B2 B9 B8 108.6(2) . . ? B2 B9 H9 118.4(14) . . ? B2 B9 B10 108.2(2) . . ? B5 B9 B8 107.9(2) . . ? B5 B9 H9 125.8(14) . . ? B8 B9 H9 120.7(14) . . ? B10 B9 B5 59.93(16) . . ? B10 B9 B8 60.15(16) . . ? B10 B9 H9 126.9(14) . . ? B5 B10 B6 60.14(16) . . ? B5 B10 B7 108.4(2) . . ? B5 B10 B8 108.3(2) . . ? B5 B10 H10 123.3(15) . . ? B6 B10 B8 107.6(2) . . ? B6 B10 H10 123.2(15) . . ? B7 B10 B6 59.90(17) . . ? B7 B10 B8 59.86(17) . . ? B7 B10 H10 120.5(15) . . ? B8 B10 H10 119.8(15) . . ? B9 B10 B5 60.30(16) . . ? B9 B10 B6 108.3(2) . . ? B9 B10 B7 108.4(2) . . ? B9 B10 B8 60.23(16) . . ? B9 B10 H10 121.1(15) . . ? 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 Ru1 P1 O1 C1 18.68(17) . . . . ? Ru1 P1 C11 C12 -76.5(2) . . . . ? Ru1 P1 C11 C13 154.56(16) . . . . ? Ru1 P1 C14 C15 64.9(2) . . . . ? Ru1 P1 C14 C16 -164.17(17) . . . . ? Ru1 P2 O2 C2 -21.85(16) . . . . ? Ru1 P2 C21 C22 61.2(2) . . . . ? Ru1 P2 C21 C23 -170.26(16) . . . . ? Ru1 P2 C24 C25 -76.8(2) . . . . ? Ru1 P2 C24 C26 152.72(18) . . . . ? Ru1 C8 C9 C10 -84.9(3) . . . . ? Ru1 B1 B2 C1 -115.04(17) . . . . ? Ru1 B1 B2 C2 115.49(16) . . . . ? Ru1 B1 B2 C7 2.0(2) . . . . ? Ru1 B1 B2 B5 148.39(16) . . . . ? Ru1 B1 B2 B9 -148.03(16) . . . . ? Ru1 B1 B3 C2 -101.1(2) . . . . ? Ru1 B1 B3 B4 124.4(3) . . . . ? Ru1 B1 B3 B6 -133.6(2) . . . . ? Ru1 B1 B3 B7 162.7(2) . . . . ? Ru1 B1 B4 C1 100.6(2) . . . . ? Ru1 B1 B4 B3 -125.1(3) . . . . ? Ru1 B1 B4 B7 -163.5(2) . . . . ? Ru1 B1 B4 B8 133.0(2) . . . . ? P1 O1 C1 B1 -2.2(2) . . . . ? P1 O1 C1 B2 -73.2(2) . . . . ? P1 O1 C1 B4 68.5(2) . . . . ? P1 O1 C1 B8 141.53(18) . . . . ? P1 O1 C1 B9 -143.73(17) . . . . ? P2 O2 C2 B1 4.7(2) . . . . ? P2 O2 C2 B2 75.5(2) . . . . ? P2 O2 C2 B3 -66.0(2) . . . . ? P2 O2 C2 B5 145.60(17) . . . . ? P2 O2 C2 B6 -139.54(19) . . . . ? O1 P1 C11 C12 164.59(19) . . . . ? O1 P1 C11 C13 35.7(2) . . . . ? O1 P1 C14 C15 -176.28(18) . . . . ? O1 P1 C14 C16 -45.4(2) . . . . ? O1 C1 B1 Ru1 -18.1(3) . . . . ? O1 C1 B1 C2 -150.40(19) . . . . ? O1 C1 B1 B2 -107.8(2) . . . . ? O1 C1 B1 B3 148.88(19) . . . . ? O1 C1 B1 B4 109.8(2) . . . . ? O1 C1 B2 C2 145.13(19) . . . . ? O1 C1 B2 C7 5.4(3) . . . . ? O1 C1 B2 B1 104.5(2) . . . . ? O1 C1 B2 B5 -154.63(19) . . . . ? O1 C1 B2 B9 -112.8(2) . . . . ? O1 C1 B4 B1 -103.4(2) . . . . ? O1 C1 B4 B3 -143.5(2) . . . . ? O1 C1 B4 B7 153.95(19) . . . . ? O1 C1 B4 B8 113.5(2) . . . . ? O1 C1 B8 B4 -106.3(2) . . . . ? O1 C1 B8 B7 -146.4(2) . . . . ? O1 C1 B8 B9 110.9(2) . . . . ? O1 C1 B8 B10 151.5(2) . . . . ? O1 C1 B9 B2 103.8(2) . . . . ? O1 C1 B9 B5 145.1(2) . . . . ? O1 C1 B9 B8 -112.3(2) . . . . ? O1 C1 B9 B10 -153.0(2) . . . . ? O2 P2 C21 C22 179.19(18) . . . . ? O2 P2 C21 C23 -52.2(2) . . . . ? O2 P2 C24 C25 164.9(2) . . . . ? O2 P2 C24 C26 34.4(2) . . . . ? O2 C2 B1 Ru1 17.7(3) . . . . ? O2 C2 B1 C1 149.66(18) . . . . ? O2 C2 B1 B2 107.2(2) . . . . ? O2 C2 B1 B3 -110.8(2) . . . . ? O2 C2 B1 B4 -149.68(19) . . . . ? O2 C2 B2 C1 -145.15(19) . . . . ? O2 C2 B2 C7 -3.8(3) . . . . ? O2 C2 B2 B1 -104.4(2) . . . . ? O2 C2 B2 B5 112.9(2) . . . . ? O2 C2 B2 B9 154.58(19) . . . . ? O2 C2 B3 B1 102.7(2) . . . . ? O2 C2 B3 B4 142.8(2) . . . . ? O2 C2 B3 B6 -114.3(2) . . . . ? O2 C2 B3 B7 -154.7(2) . . . . ? O2 C2 B5 B2 -103.0(2) . . . . ? O2 C2 B5 B6 113.3(2) . . . . ? O2 C2 B5 B9 -144.2(2) . . . . ? O2 C2 B5 B10 154.1(2) . . . . ? O2 C2 B6 B3 106.8(2) . . . . ? O2 C2 B6 B5 -110.3(2) . . . . ? O2 C2 B6 B7 146.9(2) . . . . ? O2 C2 B6 B10 -151.0(2) . . . . ? C1 B1 B2 C2 -129.47(19) . . . . ? C1 B1 B2 C7 117.1(2) . . . . ? C1 B1 B2 B5 -96.57(19) . . . . ? C1 B1 B2 B9 -32.99(17) . . . . ? C1 B1 B3 C2 95.33(19) . . . . ? C1 B1 B3 B4 -39.22(18) . . . . ? C1 B1 B3 B6 62.8(2) . . . . ? C1 B1 B3 B7 -0.9(2) . . . . ? C1 B1 B4 B3 134.3(2) . . . . ? C1 B1 B4 B7 95.9(2) . . . . ? C1 B1 B4 B8 32.40(18) . . . . ? C1 B2 B5 C2 -91.12(19) . . . . ? C1 B2 B5 B6 -59.0(2) . . . . ? C1 B2 B5 B9 41.16(17) . . . . ? C1 B2 B5 B10 4.7(2) . . . . ? C1 B2 B9 B5 -132.1(2) . . . . ? C1 B2 B9 B8 -31.78(18) . . . . ? C1 B2 B9 B10 -95.5(2) . . . . ? C1 B4 B7 B3 98.7(2) . . . . ? C1 B4 B7 B6 61.5(2) . . . . ? C1 B4 B7 B8 -39.50(18) . . . . ? C1 B4 B7 B10 -2.1(2) . . . . ? C1 B4 B8 B7 133.7(2) . . . . ? C1 B4 B8 B9 33.36(18) . . . . ? C1 B4 B8 B10 96.5(2) . . . . ? C1 B8 B9 B2 32.22(18) . . . . ? C1 B8 B9 B5 95.5(2) . . . . ? C1 B8 B9 B10 133.0(2) . . . . ? C1 B8 B10 B5 -2.7(3) . . . . ? C1 B8 B10 B6 60.9(2) . . . . ? C1 B8 B10 B7 98.4(2) . . . . ? C1 B8 B10 B9 -40.49(18) . . . . ? C1 B9 B10 B5 -98.2(2) . . . . ? C1 B9 B10 B6 -60.6(2) . . . . ? C1 B9 B10 B7 2.9(2) . . . . ? C1 B9 B10 B8 39.70(18) . . . . ? C2 B1 B2 C1 129.47(19) . . . . ? C2 B1 B2 C7 -113.5(2) . . . . ? C2 B1 B2 B5 32.89(17) . . . . ? C2 B1 B2 B9 96.5(2) . . . . ? C2 B1 B3 B4 -134.5(2) . . . . ? C2 B1 B3 B6 -32.57(17) . . . . ? C2 B1 B3 B7 -96.2(2) . . . . ? C2 B1 B4 C1 -95.20(19) . . . . ? C2 B1 B4 B3 39.12(18) . . . . ? C2 B1 B4 B7 0.7(2) . . . . ? C2 B1 B4 B8 -62.8(2) . . . . ? C2 B2 B5 B6 32.10(18) . . . . ? C2 B2 B5 B9 132.3(2) . . . . ? C2 B2 B5 B10 95.8(2) . . . . ? C2 B2 B9 C1 91.10(19) . . . . ? C2 B2 B9 B5 -41.05(18) . . . . ? C2 B2 B9 B8 59.3(2) . . . . ? C2 B2 B9 B10 -4.4(3) . . . . ? C2 B3 B4 C1 0.2(2) . . . . ? C2 B3 B4 B1 -38.41(17) . . . . ? C2 B3 B4 B7 98.8(2) . . . . ? C2 B3 B4 B8 61.2(2) . . . . ? C2 B3 B6 B5 -33.17(18) . . . . ? C2 B3 B6 B7 -133.7(2) . . . . ? C2 B3 B6 B10 -96.5(2) . . . . ? C2 B3 B7 B4 -98.7(2) . . . . ? C2 B3 B7 B6 39.70(18) . . . . ? C2 B3 B7 B8 -61.2(2) . . . . ? C2 B3 B7 B10 2.3(2) . . . . ? C2 B5 B6 B3 32.99(18) . . . . ? C2 B5 B6 B7 96.2(2) . . . . ? C2 B5 B6 B10 133.1(2) . . . . ? C2 B5 B9 C1 -0.1(2) . . . . ? C2 B5 B9 B2 40.92(17) . . . . ? C2 B5 B9 B8 -60.5(2) . . . . ? C2 B5 B9 B10 -98.2(2) . . . . ? C2 B5 B10 B6 -39.82(18) . . . . ? C2 B5 B10 B7 -3.0(3) . . . . ? C2 B5 B10 B8 60.5(2) . . . . ? C2 B5 B10 B9 98.2(2) . . . . ? C2 B6 B7 B3 -39.67(18) . . . . ? C2 B6 B7 B4 -2.8(3) . . . . ? C2 B6 B7 B8 60.9(2) . . . . ? C2 B6 B7 B10 98.6(2) . . . . ? C2 B6 B10 B5 40.44(19) . . . . ? C2 B6 B10 B7 -98.4(2) . . . . ? C2 B6 B10 B8 -60.9(2) . . . . ? C2 B6 B10 B9 2.7(3) . . . . ? C5 C6 C7 C8 88.4(3) . . . . ? C5 C6 C7 B2 -88.1(3) . . . . ? C6 C7 C8 Ru1 -179.82(18) . . . . ? C6 C7 C8 C9 -4.3(4) . . . . ? C6 C7 B2 C1 -116.7(3) . . . . ? C6 C7 B2 C2 112.5(3) . . . . ? C6 C7 B2 B1 177.5(2) . . . . ? C6 C7 B2 B5 38.9(3) . . . . ? C6 C7 B2 B9 -40.3(4) . . . . ? C7 C8 C9 C10 99.7(3) . . . . ? C7 B2 B5 C2 109.3(3) . . . . ? C7 B2 B5 B6 141.4(2) . . . . ? C7 B2 B5 B9 -118.4(3) . . . . ? C7 B2 B5 B10 -154.9(2) . . . . ? C7 B2 B9 C1 -112.5(3) . . . . ? C7 B2 B9 B5 115.4(3) . . . . ? C7 B2 B9 B8 -144.3(2) . . . . ? C7 B2 B9 B10 152.0(2) . . . . ? C8 C7 B2 C1 66.5(3) . . . . ? C8 C7 B2 C2 -64.4(3) . . . . ? C8 C7 B2 B1 0.6(3) . . . . ? C8 C7 B2 B5 -137.9(2) . . . . ? C8 C7 B2 B9 142.9(3) . . . . ? C11 P1 O1 C1 145.05(17) . . . . ? C11 P1 C14 C15 -74.1(2) . . . . ? C11 P1 C14 C16 56.8(2) . . . . ? C14 P1 O1 C1 -103.18(17) . . . . ? C14 P1 C11 C12 59.8(2) . . . . ? C14 P1 C11 C13 -69.1(2) . . . . ? C21 P2 O2 C2 -147.50(17) . . . . ? C21 P2 C24 C25 63.0(2) . . . . ? C21 P2 C24 C26 -67.5(2) . . . . ? C24 P2 O2 C2 100.55(17) . . . . ? C24 P2 C21 C22 -76.6(2) . . . . ? C24 P2 C21 C23 52.0(2) . . . . ? B1 C1 B2 C2 40.68(16) . . . . ? B1 C1 B2 C7 -99.1(3) . . . . ? B1 C1 B2 B5 100.9(2) . . . . ? B1 C1 B2 B9 142.7(2) . . . . ? B1 C1 B4 B3 -40.06(18) . . . . ? B1 C1 B4 B7 -102.6(2) . . . . ? B1 C1 B4 B8 -143.0(2) . . . . ? B1 C1 B8 B4 36.6(2) . . . . ? B1 C1 B8 B7 -3.5(3) . . . . ? B1 C1 B8 B9 -106.2(2) . . . . ? B1 C1 B8 B10 -65.6(3) . . . . ? B1 C1 B9 B2 -36.96(19) . . . . ? B1 C1 B9 B5 4.3(3) . . . . ? B1 C1 B9 B8 107.0(2) . . . . ? B1 C1 B9 B10 66.2(2) . . . . ? B1 C2 B2 C1 -40.80(16) . . . . ? B1 C2 B2 C7 100.6(3) . . . . ? B1 C2 B2 B5 -142.8(2) . . . . ? B1 C2 B2 B9 -101.1(2) . . . . ? B1 C2 B3 B4 40.01(18) . . . . ? B1 C2 B3 B6 143.0(2) . . . . ? B1 C2 B3 B7 102.5(2) . . . . ? B1 C2 B5 B2 36.98(19) . . . . ? B1 C2 B5 B6 -106.7(2) . . . . ? B1 C2 B5 B9 -4.2(3) . . . . ? B1 C2 B5 B10 -66.0(2) . . . . ? B1 C2 B6 B3 -36.5(2) . . . . ? B1 C2 B6 B5 106.4(2) . . . . ? B1 C2 B6 B7 3.5(3) . . . . ? B1 C2 B6 B10 65.7(3) . . . . ? B1 B2 B5 C2 -31.88(17) . . . . ? B1 B2 B5 B6 0.2(2) . . . . ? B1 B2 B5 B9 100.4(2) . . . . ? B1 B2 B5 B10 63.9(2) . . . . ? B1 B2 B9 C1 32.05(17) . . . . ? B1 B2 B9 B5 -100.1(2) . . . . ? B1 B2 B9 B8 0.3(3) . . . . ? B1 B2 B9 B10 -63.5(2) . . . . ? B1 B3 B4 C1 38.60(17) . . . . ? B1 B3 B4 B7 137.2(2) . . . . ? B1 B3 B4 B8 99.6(2) . . . . ? B1 B3 B6 C2 32.10(17) . . . . ? B1 B3 B6 B5 -1.1(3) . . . . ? B1 B3 B6 B7 -101.6(2) . . . . ? B1 B3 B6 B10 -64.4(2) . . . . ? B1 B3 B7 B4 -38.61(19) . . . . ? B1 B3 B7 B6 99.8(2) . . . . ? B1 B3 B7 B8 -1.1(3) . . . . ? B1 B3 B7 B10 62.4(2) . . . . ? B1 B4 B7 B3 38.51(18) . . . . ? B1 B4 B7 B6 1.3(3) . . . . ? B1 B4 B7 B8 -99.7(2) . . . . ? B1 B4 B7 B10 -62.2(2) . . . . ? B1 B4 B8 C1 -32.09(17) . . . . ? B1 B4 B8 B7 101.6(2) . . . . ? B1 B4 B8 B9 1.3(3) . . . . ? B1 B4 B8 B10 64.4(2) . . . . ? B2 C1 B1 Ru1 89.70(18) . . . . ? B2 C1 B1 C2 -42.55(17) . . . . ? B2 C1 B1 B3 -103.28(19) . . . . ? B2 C1 B1 B4 -142.33(19) . . . . ? B2 C1 B4 B1 37.81(19) . . . . ? B2 C1 B4 B3 -2.3(3) . . . . ? B2 C1 B4 B7 -64.8(2) . . . . ? B2 C1 B4 B8 -105.2(2) . . . . ? B2 C1 B8 B4 108.2(2) . . . . ? B2 C1 B8 B7 68.2(2) . . . . ? B2 C1 B8 B9 -34.59(19) . . . . ? B2 C1 B8 B10 6.0(3) . . . . ? B2 C1 B9 B5 41.28(18) . . . . ? B2 C1 B9 B8 144.0(2) . . . . ? B2 C1 B9 B10 103.2(2) . . . . ? B2 C2 B1 Ru1 -89.52(18) . . . . ? B2 C2 B1 C1 42.50(16) . . . . ? B2 C2 B1 B3 142.06(19) . . . . ? B2 C2 B1 B4 103.15(19) . . . . ? B2 C2 B3 B1 -38.11(19) . . . . ? B2 C2 B3 B4 1.9(3) . . . . ? B2 C2 B3 B6 104.9(2) . . . . ? B2 C2 B3 B7 64.4(2) . . . . ? B2 C2 B5 B6 -143.7(2) . . . . ? B2 C2 B5 B9 -41.19(18) . . . . ? B2 C2 B5 B10 -103.0(2) . . . . ? B2 C2 B6 B3 -108.2(2) . . . . ? B2 C2 B6 B5 34.8(2) . . . . ? B2 C2 B6 B7 -68.1(2) . . . . ? B2 C2 B6 B10 -5.9(3) . . . . ? B2 C7 C8 Ru1 -3.2(3) . . . . ? B2 C7 C8 C9 172.4(2) . . . . ? B2 B1 B3 C2 33.78(17) . . . . ? B2 B1 B3 B4 -100.8(2) . . . . ? B2 B1 B3 B6 1.2(2) . . . . ? B2 B1 B3 B7 -62.4(2) . . . . ? B2 B1 B4 C1 -33.50(17) . . . . ? B2 B1 B4 B3 100.8(2) . . . . ? B2 B1 B4 B7 62.4(2) . . . . ? B2 B1 B4 B8 -1.1(2) . . . . ? B2 B5 B6 C2 -32.47(18) . . . . ? B2 B5 B6 B3 0.5(3) . . . . ? B2 B5 B6 B7 63.7(2) . . . . ? B2 B5 B6 B10 100.6(2) . . . . ? B2 B5 B9 C1 -41.00(17) . . . . ? B2 B5 B9 B8 -101.5(2) . . . . ? B2 B5 B9 B10 -139.1(2) . . . . ? B2 B5 B10 B6 -101.6(2) . . . . ? B2 B5 B10 B7 -64.7(2) . . . . ? B2 B5 B10 B8 -1.3(3) . . . . ? B2 B5 B10 B9 36.50(19) . . . . ? B2 B9 B10 B5 -36.53(19) . . . . ? B2 B9 B10 B6 1.1(3) . . . . ? B2 B9 B10 B7 64.6(2) . . . . ? B2 B9 B10 B8 101.4(2) . . . . ? B3 C2 B1 Ru1 128.4(2) . . . . ? B3 C2 B1 C1 -99.56(19) . . . . ? B3 C2 B1 B2 -142.06(19) . . . . ? B3 C2 B1 B4 -38.91(18) . . . . ? B3 C2 B2 C1 -3.0(2) . . . . ? B3 C2 B2 C7 138.3(2) . . . . ? B3 C2 B2 B1 37.79(19) . . . . ? B3 C2 B2 B5 -105.0(2) . . . . ? B3 C2 B2 B9 -63.3(2) . . . . ? B3 C2 B5 B2 107.7(2) . . . . ? B3 C2 B5 B6 -36.0(2) . . . . ? B3 C2 B5 B9 66.6(2) . . . . ? B3 C2 B5 B10 4.8(3) . . . . ? B3 C2 B6 B5 142.9(2) . . . . ? B3 C2 B6 B7 40.07(19) . . . . ? B3 C2 B6 B10 102.3(2) . . . . ? B3 B1 B2 C1 95.7(2) . . . . ? B3 B1 B2 C2 -33.79(17) . . . . ? B3 B1 B2 C7 -147.3(2) . . . . ? B3 B1 B2 B5 -0.9(2) . . . . ? B3 B1 B2 B9 62.7(2) . . . . ? B3 B1 B4 C1 -134.3(2) . . . . ? B3 B1 B4 B7 -38.40(19) . . . . ? B3 B1 B4 B8 -101.9(2) . . . . ? B3 B4 B7 B6 -37.18(19) . . . . ? B3 B4 B7 B8 -138.2(2) . . . . ? B3 B4 B7 B10 -100.7(2) . . . . ? B3 B4 B8 C1 -96.0(2) . . . . ? B3 B4 B8 B7 37.66(19) . . . . ? B3 B4 B8 B9 -62.7(2) . . . . ? B3 B4 B8 B10 0.5(3) . . . . ? B3 B6 B7 B4 36.88(19) . . . . ? B3 B6 B7 B8 100.6(2) . . . . ? B3 B6 B7 B10 138.3(2) . . . . ? B3 B6 B10 B5 101.8(2) . . . . ? B3 B6 B10 B7 -37.05(19) . . . . ? B3 B6 B10 B8 0.5(3) . . . . ? B3 B6 B10 B9 64.1(3) . . . . ? B3 B7 B8 C1 2.6(3) . . . . ? B3 B7 B8 B4 -37.09(19) . . . . ? B3 B7 B8 B9 64.6(2) . . . . ? B3 B7 B8 B10 101.2(2) . . . . ? B3 B7 B10 B5 0.4(3) . . . . ? B3 B7 B10 B6 37.38(19) . . . . ? B3 B7 B10 B8 -100.5(2) . . . . ? B3 B7 B10 B9 -63.5(2) . . . . ? B4 C1 B1 Ru1 -128.0(2) . . . . ? B4 C1 B1 C2 99.77(19) . . . . ? B4 C1 B1 B2 142.33(19) . . . . ? B4 C1 B1 B3 39.05(18) . . . . ? B4 C1 B2 C2 3.1(2) . . . . ? B4 C1 B2 C7 -136.6(2) . . . . ? B4 C1 B2 B1 -37.53(19) . . . . ? B4 C1 B2 B5 63.4(2) . . . . ? B4 C1 B2 B9 105.2(2) . . . . ? B4 C1 B8 B7 -40.01(18) . . . . ? B4 C1 B8 B9 -142.8(2) . . . . ? B4 C1 B8 B10 -102.2(2) . . . . ? B4 C1 B9 B2 -107.7(2) . . . . ? B4 C1 B9 B5 -66.4(2) . . . . ? B4 C1 B9 B8 36.26(19) . . . . ? B4 C1 B9 B10 -4.5(3) . . . . ? B4 B1 B2 C1 33.51(17) . . . . ? B4 B1 B2 C2 -96.0(2) . . . . ? B4 B1 B2 C7 150.6(2) . . . . ? B4 B1 B2 B5 -63.1(2) . . . . ? B4 B1 B2 B9 0.5(2) . . . . ? B4 B1 B3 C2 134.5(2) . . . . ? B4 B1 B3 B6 102.0(2) . . . . ? B4 B1 B3 B7 38.36(19) . . . . ? B4 B3 B6 C2 96.3(2) . . . . ? B4 B3 B6 B5 63.1(2) . . . . ? B4 B3 B6 B7 -37.41(19) . . . . ? B4 B3 B6 B10 -0.2(3) . . . . ? B4 B3 B7 B6 138.4(2) . . . . ? B4 B3 B7 B8 37.47(19) . . . . ? B4 B3 B7 B10 101.0(2) . . . . ? B4 B7 B8 C1 39.72(18) . . . . ? B4 B7 B8 B9 101.7(2) . . . . ? B4 B7 B8 B10 138.3(2) . . . . ? B4 B7 B10 B5 63.4(3) . . . . ? B4 B7 B10 B6 100.3(2) . . . . ? B4 B7 B10 B8 -37.52(19) . . . . ? B4 B7 B10 B9 -0.5(3) . . . . ? B4 B8 B9 C1 -33.18(18) . . . . ? B4 B8 B9 B2 -1.0(3) . . . . ? B4 B8 B9 B5 62.3(2) . . . . ? B4 B8 B9 B10 99.8(2) . . . . ? B4 B8 B10 B5 -64.1(3) . . . . ? B4 B8 B10 B6 -0.6(3) . . . . ? B4 B8 B10 B7 36.96(19) . . . . ? B4 B8 B10 B9 -101.9(2) . . . . ? B5 C2 B1 Ru1 -125.48(19) . . . . ? B5 C2 B1 C1 6.5(2) . . . . ? B5 C2 B1 B2 -35.96(19) . . . . ? B5 C2 B1 B3 106.1(2) . . . . ? B5 C2 B1 B4 67.2(2) . . . . ? B5 C2 B2 C1 101.98(19) . . . . ? B5 C2 B2 C7 -116.7(3) . . . . ? B5 C2 B2 B1 142.8(2) . . . . ? B5 C2 B2 B9 41.71(18) . . . . ? B5 C2 B3 B1 -107.0(2) . . . . ? B5 C2 B3 B4 -67.0(2) . . . . ? B5 C2 B3 B6 35.9(2) . . . . ? B5 C2 B3 B7 -4.5(3) . . . . ? B5 C2 B6 B3 -142.9(2) . . . . ? B5 C2 B6 B7 -102.9(2) . . . . ? B5 C2 B6 B10 -40.70(19) . . . . ? B5 B2 B9 C1 132.1(2) . . . . ? B5 B2 B9 B8 100.4(2) . . . . ? B5 B2 B9 B10 36.6(2) . . . . ? B5 B6 B7 B3 -101.6(2) . . . . ? B5 B6 B7 B4 -64.7(3) . . . . ? B5 B6 B7 B8 -1.0(3) . . . . ? B5 B6 B7 B10 36.75(19) . . . . ? B5 B6 B10 B7 -138.9(2) . . . . ? B5 B6 B10 B8 -101.4(2) . . . . ? B5 B6 B10 B9 -37.7(2) . . . . ? B5 B9 B10 B6 37.63(19) . . . . ? B5 B9 B10 B7 101.1(2) . . . . ? B5 B9 B10 B8 137.9(2) . . . . ? B6 C2 B1 Ru1 164.62(17) . . . . ? B6 C2 B1 C1 -63.4(2) . . . . ? B6 C2 B1 B2 -105.9(2) . . . . ? B6 C2 B1 B3 36.2(2) . . . . ? B6 C2 B1 B4 -2.7(3) . . . . ? B6 C2 B2 C1 66.9(2) . . . . ? B6 C2 B2 C7 -151.8(2) . . . . ? B6 C2 B2 B1 107.7(2) . . . . ? B6 C2 B2 B5 -35.1(2) . . . . ? B6 C2 B2 B9 6.6(3) . . . . ? B6 C2 B3 B1 -143.0(2) . . . . ? B6 C2 B3 B4 -103.0(2) . . . . ? B6 C2 B3 B7 -40.48(18) . . . . ? B6 C2 B5 B2 143.7(2) . . . . ? B6 C2 B5 B9 102.5(2) . . . . ? B6 C2 B5 B10 40.73(18) . . . . ? B6 B3 B4 C1 -61.2(2) . . . . ? B6 B3 B4 B1 -99.8(2) . . . . ? B6 B3 B4 B7 37.43(19) . . . . ? B6 B3 B4 B8 -0.2(3) . . . . ? B6 B3 B7 B4 -138.4(2) . . . . ? B6 B3 B7 B8 -100.9(2) . . . . ? B6 B3 B7 B10 -37.36(19) . . . . ? B6 B5 B9 C1 60.6(2) . . . . ? B6 B5 B9 B2 101.6(2) . . . . ? B6 B5 B9 B8 0.2(3) . . . . ? B6 B5 B9 B10 -37.48(19) . . . . ? B6 B5 B10 B7 36.85(19) . . . . ? B6 B5 B10 B8 100.3(2) . . . . ? B6 B5 B10 B9 138.1(2) . . . . ? B6 B7 B8 C1 -60.9(2) . . . . ? B6 B7 B8 B4 -100.6(2) . . . . ? B6 B7 B8 B9 1.1(3) . . . . ? B6 B7 B8 B10 37.70(19) . . . . ? B6 B7 B10 B5 -36.96(19) . . . . ? B6 B7 B10 B8 -137.9(2) . . . . ? B6 B7 B10 B9 -100.9(2) . . . . ? B7 B3 B4 C1 -98.6(2) . . . . ? B7 B3 B4 B1 -137.2(2) . . . . ? B7 B3 B4 B8 -37.60(19) . . . . ? B7 B3 B6 C2 133.7(2) . . . . ? B7 B3 B6 B5 100.5(2) . . . . ? B7 B3 B6 B10 37.23(19) . . . . ? B7 B4 B8 C1 -133.7(2) . . . . ? B7 B4 B8 B9 -100.3(2) . . . . ? B7 B4 B8 B10 -37.20(19) . . . . ? B7 B6 B10 B5 138.9(2) . . . . ? B7 B6 B10 B8 37.52(19) . . . . ? B7 B6 B10 B9 101.2(2) . . . . ? B7 B8 B9 C1 -96.2(2) . . . . ? B7 B8 B9 B2 -64.0(2) . . . . ? B7 B8 B9 B5 -0.8(3) . . . . ? B7 B8 B9 B10 36.78(19) . . . . ? B7 B8 B10 B5 -101.1(2) . . . . ? B7 B8 B10 B6 -37.53(19) . . . . ? B7 B8 B10 B9 -138.9(2) . . . . ? B8 C1 B1 Ru1 -164.27(16) . . . . ? B8 C1 B1 C2 63.5(2) . . . . ? B8 C1 B1 B2 106.0(2) . . . . ? B8 C1 B1 B3 2.8(3) . . . . ? B8 C1 B1 B4 -36.3(2) . . . . ? B8 C1 B2 C2 -67.1(2) . . . . ? B8 C1 B2 C7 153.2(2) . . . . ? B8 C1 B2 B1 -107.7(2) . . . . ? B8 C1 B2 B5 -6.8(3) . . . . ? B8 C1 B2 B9 35.0(2) . . . . ? B8 C1 B4 B1 143.0(2) . . . . ? B8 C1 B4 B3 103.0(2) . . . . ? B8 C1 B4 B7 40.41(18) . . . . ? B8 C1 B9 B2 -144.0(2) . . . . ? B8 C1 B9 B5 -102.7(2) . . . . ? B8 C1 B9 B10 -40.76(18) . . . . ? B8 B4 B7 B3 138.2(2) . . . . ? B8 B4 B7 B6 101.0(2) . . . . ? B8 B4 B7 B10 37.44(19) . . . . ? B8 B7 B10 B5 100.9(2) . . . . ? B8 B7 B10 B6 137.9(2) . . . . ? B8 B7 B10 B9 36.97(19) . . . . ? B8 B9 B10 B5 -137.9(2) . . . . ? B8 B9 B10 B6 -100.3(2) . . . . ? B8 B9 B10 B7 -36.81(19) . . . . ? B9 C1 B1 Ru1 125.67(19) . . . . ? B9 C1 B1 C2 -6.6(2) . . . . ? B9 C1 B1 B2 35.97(19) . . . . ? B9 C1 B1 B3 -67.3(2) . . . . ? B9 C1 B1 B4 -106.4(2) . . . . ? B9 C1 B2 C2 -102.05(19) . . . . ? B9 C1 B2 C7 118.2(3) . . . . ? B9 C1 B2 B1 -142.7(2) . . . . ? B9 C1 B2 B5 -41.81(18) . . . . ? B9 C1 B4 B1 106.8(2) . . . . ? B9 C1 B4 B3 66.8(2) . . . . ? B9 C1 B4 B7 4.2(3) . . . . ? B9 C1 B4 B8 -36.21(19) . . . . ? B9 C1 B8 B4 142.8(2) . . . . ? B9 C1 B8 B7 102.8(2) . . . . ? B9 C1 B8 B10 40.63(19) . . . . ? B9 B2 B5 C2 -132.3(2) . . . . ? B9 B2 B5 B6 -100.2(2) . . . . ? B9 B2 B5 B10 -36.51(19) . . . . ? B9 B5 B6 C2 -95.7(2) . . . . ? B9 B5 B6 B3 -62.7(2) . . . . ? B9 B5 B6 B7 0.5(3) . . . . ? B9 B5 B6 B10 37.35(19) . . . . ? B9 B5 B10 B6 -138.1(2) . . . . ? B9 B5 B10 B7 -101.2(2) . . . . ? B9 B5 B10 B8 -37.8(2) . . . . ? B9 B8 B10 B5 37.81(19) . . . . ? B9 B8 B10 B6 101.4(2) . . . . ? B9 B8 B10 B7 138.9(2) . . . . ? B10 B5 B6 C2 -133.1(2) . . . . ? B10 B5 B6 B3 -100.1(2) . . . . ? B10 B5 B6 B7 -36.85(19) . . . . ? B10 B5 B9 C1 98.1(2) . . . . ? B10 B5 B9 B2 139.1(2) . . . . ? B10 B5 B9 B8 37.65(19) . . . . ? B10 B6 B7 B3 -138.3(2) . . . . ? B10 B6 B7 B4 -101.4(2) . . . . ? B10 B6 B7 B8 -37.72(19) . . . . ? B10 B7 B8 C1 -98.6(2) . . . . ? B10 B7 B8 B4 -138.3(2) . . . . ? B10 B7 B8 B9 -36.62(19) . . . . ? B10 B8 B9 C1 -133.0(2) . . . . ? B10 B8 B9 B2 -100.8(2) . . . . ? B10 B8 B9 B5 -37.56(19) . . . . ? _shelx_res_file ; be345.res created by SHELXL-2014/7 TITL be345_a.res in P2(1)/c REM Old TITL BE345 in P21/c #14 REM SHELXT solution in P2(1)/c REM R1 0.086, Rweak 0.008, Alpha 0.033, Orientation as input REM Formula found by SHELXT: C24 B8 O4 P2 Ru CELL 0.71073 10.908 13.3367 21.9824 90 99.305 90 ZERR 4 0.0006 0.0007 0.0011 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B O P Ru UNIT 88 184 40 16 8 4 L.S. 7 PLAN 9 SIZE 0.04 0.14 0.2 TEMP -173.05 BOND $H CONF MORE -1 fmap 2 acta 55.36 OMIT 1 1 0 REM REM REM WGHT 0.028800 3.827600 FVAR 0.10180 RU1 6 0.309879 0.314058 0.422886 11.00000 0.01423 0.01473 = 0.01293 -0.00268 0.00107 0.00131 P1 5 0.375101 0.351229 0.328806 11.00000 0.01316 0.01520 = 0.01523 -0.00107 0.00171 0.00049 P2 5 0.176145 0.230476 0.479663 11.00000 0.01953 0.01665 = 0.01229 -0.00127 0.00367 0.00329 O1 4 0.284322 0.292261 0.270489 11.00000 0.01384 0.01937 = 0.01552 -0.00105 0.00294 -0.00201 O2 4 0.074243 0.159605 0.432063 11.00000 0.01997 0.01676 = 0.01299 0.00098 0.00432 0.00131 O3 4 0.553397 0.354862 0.512247 11.00000 0.02846 0.06765 = 0.03188 -0.01930 -0.00616 -0.00544 O4 4 0.193402 0.519263 0.437024 11.00000 0.04483 0.02017 = 0.06006 -0.00950 0.01951 0.00423 C1 1 0.169704 0.259453 0.283262 11.00000 0.01345 0.01551 = 0.01401 0.00045 0.00069 -0.00086 C2 1 0.055984 0.188524 0.370018 11.00000 0.01602 0.01635 = 0.01481 0.00154 0.00292 0.00015 C3 1 0.462592 0.337668 0.479926 11.00000 0.02465 0.03089 = 0.01893 -0.00793 0.00427 0.00004 C4 1 0.241375 0.444448 0.432936 11.00000 0.02400 0.02260 = 0.02571 -0.00506 0.00706 -0.00164 C5 1 0.268717 -0.080168 0.386595 11.00000 0.04620 0.01671 = 0.03349 0.00407 0.00401 0.00451 AFIX 137 H5A 2 0.288076 -0.147510 0.373037 11.00000 -1.50000 H5B 2 0.178393 -0.071562 0.381325 11.00000 -1.50000 H5C 2 0.304272 -0.071601 0.430158 11.00000 -1.50000 AFIX 0 C6 1 0.324049 -0.001770 0.347944 11.00000 0.02792 0.01920 = 0.02172 -0.00199 0.00479 0.00580 AFIX 23 H6A 2 0.415231 -0.011108 0.353675 11.00000 -1.20000 H6B 2 0.291074 -0.013523 0.303866 11.00000 -1.20000 AFIX 0 C7 1 0.296425 0.106245 0.363957 11.00000 0.02094 0.01584 = 0.01505 0.00147 0.00677 0.00510 C8 1 0.366792 0.161375 0.407344 11.00000 0.01815 0.01755 = 0.01504 0.00179 0.00582 0.00537 C9 1 0.479050 0.114216 0.447919 11.00000 0.02277 0.02467 = 0.01739 0.00131 0.00046 0.00645 AFIX 23 H9A 2 0.466531 0.040694 0.447923 11.00000 -1.20000 H9B 2 0.480369 0.137921 0.490697 11.00000 -1.20000 AFIX 0 C10 1 0.606819 0.134954 0.430182 11.00000 0.02235 0.03970 = 0.02593 0.00511 0.00234 0.01098 AFIX 137 H10A 2 0.608808 0.109410 0.388552 11.00000 -1.50000 H10B 2 0.671045 0.101360 0.459479 11.00000 -1.50000 H10C 2 0.622343 0.207358 0.431167 11.00000 -1.50000 AFIX 0 C11 1 0.524916 0.305115 0.312642 11.00000 0.01657 0.01873 = 0.02116 0.00205 0.00438 0.00306 AFIX 13 H11 2 0.534757 0.236366 0.330939 11.00000 -1.20000 AFIX 0 C12 1 0.632593 0.367011 0.347197 11.00000 0.01667 0.04085 = 0.03626 -0.00884 0.00417 -0.00163 AFIX 137 H12A 2 0.640492 0.429666 0.324863 11.00000 -1.50000 H12B 2 0.709928 0.328625 0.350080 11.00000 -1.50000 H12C 2 0.616204 0.382313 0.388741 11.00000 -1.50000 AFIX 0 C13 1 0.536496 0.292371 0.244674 11.00000 0.02262 0.02336 = 0.02567 0.00064 0.00965 0.00234 AFIX 137 H13A 2 0.467780 0.250947 0.224208 11.00000 -1.50000 H13B 2 0.615648 0.259686 0.241437 11.00000 -1.50000 H13C 2 0.533481 0.358314 0.224818 11.00000 -1.50000 AFIX 0 C14 1 0.354270 0.483382 0.304405 11.00000 0.01936 0.01508 = 0.02173 -0.00038 0.00452 0.00029 AFIX 13 H14 2 0.266868 0.500050 0.309026 11.00000 -1.20000 AFIX 0 C15 1 0.435076 0.555625 0.348114 11.00000 0.03922 0.02055 = 0.03133 -0.00103 0.00212 -0.00771 AFIX 137 H15A 2 0.442802 0.530573 0.390473 11.00000 -1.50000 H15B 2 0.396332 0.622115 0.345543 11.00000 -1.50000 H15C 2 0.517702 0.560327 0.336243 11.00000 -1.50000 AFIX 0 C16 1 0.361868 0.505758 0.237438 11.00000 0.03683 0.01923 = 0.02693 0.00493 0.00433 0.00450 AFIX 137 H16A 2 0.448400 0.500512 0.230896 11.00000 -1.50000 H16B 2 0.331258 0.573783 0.227269 11.00000 -1.50000 H16C 2 0.310855 0.457430 0.210900 11.00000 -1.50000 AFIX 0 C21 1 0.236692 0.130291 0.534038 11.00000 0.02635 0.02305 = 0.01498 0.00403 0.00344 0.00652 AFIX 13 H21 2 0.279072 0.081737 0.509671 11.00000 -1.20000 AFIX 0 C22 1 0.337707 0.167868 0.585860 11.00000 0.03327 0.03617 = 0.01698 0.00507 -0.00056 0.00625 AFIX 137 H22A 2 0.390075 0.217159 0.569191 11.00000 -1.50000 H22B 2 0.388916 0.111203 0.603263 11.00000 -1.50000 H22C 2 0.298610 0.199229 0.618204 11.00000 -1.50000 AFIX 0 C23 1 0.139141 0.069389 0.560457 11.00000 0.03584 0.02678 = 0.02605 0.00556 0.01004 0.00397 AFIX 137 H23A 2 0.106342 0.109267 0.591651 11.00000 -1.50000 H23B 2 0.177164 0.007983 0.579410 11.00000 -1.50000 H23C 2 0.071276 0.051810 0.527275 11.00000 -1.50000 AFIX 0 C24 1 0.068860 0.311417 0.514382 11.00000 0.02877 0.02303 = 0.02080 -0.00525 0.00828 0.00452 AFIX 13 H24 2 0.044249 0.365784 0.483489 11.00000 -1.20000 AFIX 0 C25 1 0.134762 0.365017 0.571941 11.00000 0.04390 0.03631 = 0.02812 -0.01058 0.01297 0.00388 AFIX 137 H25A 2 0.151342 0.317126 0.606095 11.00000 -1.50000 H25B 2 0.081805 0.419189 0.583016 11.00000 -1.50000 H25C 2 0.213408 0.393114 0.563631 11.00000 -1.50000 AFIX 0 C26 1 -0.053534 0.263120 0.524839 11.00000 0.02847 0.03161 = 0.04001 -0.00165 0.01755 0.00717 AFIX 137 H26A 2 -0.089756 0.225788 0.487876 11.00000 -1.50000 H26B 2 -0.111509 0.315496 0.533293 11.00000 -1.50000 H26C 2 -0.037590 0.217197 0.560033 11.00000 -1.50000 AFIX 0 B1 3 0.150333 0.283023 0.356593 11.00000 0.01430 0.01302 = 0.01426 0.00084 0.00329 0.00257 B2 3 0.176109 0.156347 0.331283 11.00000 0.01913 0.01472 = 0.01142 -0.00056 0.00320 -0.00036 B3 3 -0.012990 0.302213 0.351428 11.00000 0.01325 0.01718 = 0.01943 0.00244 0.00229 0.00307 H3 2 -0.047083 0.346136 0.385558 11.00000 0.01226 B4 3 0.063261 0.349960 0.293458 11.00000 0.01458 0.01900 = 0.01814 0.00457 0.00006 0.00354 H4 2 0.082481 0.424351 0.285867 11.00000 0.02053 B5 3 0.028301 0.099619 0.312226 11.00000 0.02286 0.01836 = 0.01582 -0.00034 0.00169 -0.00356 H5 2 0.021689 0.023749 0.324954 11.00000 0.02412 B6 3 -0.087278 0.188265 0.324885 11.00000 0.01432 0.02294 = 0.02093 0.00150 0.00128 -0.00383 H6 2 -0.165441 0.162024 0.346556 11.00000 0.02332 B7 3 -0.082084 0.290387 0.273340 11.00000 0.01519 0.02225 = 0.02189 0.00306 -0.00134 -0.00023 H7 2 -0.161400 0.334630 0.254079 11.00000 0.02260 B8 3 0.038307 0.266314 0.229589 11.00000 0.01742 0.02342 = 0.01512 0.00255 -0.00017 -0.00274 H8 2 0.041509 0.292242 0.185723 11.00000 0.02724 B9 3 0.105932 0.147867 0.253075 11.00000 0.02039 0.01773 = 0.01530 -0.00053 0.00089 -0.00042 H9 2 0.151456 0.104055 0.222323 11.00000 0.02053 B10 3 -0.056266 0.165956 0.248927 11.00000 0.02047 0.02465 = 0.01749 0.00258 -0.00120 -0.00417 H10 2 -0.121523 0.130690 0.213543 11.00000 0.02488 HKLF 4 REM be345_a.res in P2(1)/c REM R1 = 0.0364 for 6023 Fo > 4sig(Fo) and 0.0536 for all 7374 data REM 394 parameters refined using 0 restraints END WGHT 0.0288 3.8168 REM Highest difference peak 1.025, deepest hole -0.649, 1-sigma level 0.081 Q1 1 0.2442 0.3067 0.4837 11.00000 0.05 1.03 Q2 1 0.3543 0.3616 0.4213 11.00000 0.05 0.84 Q3 1 0.3776 0.4180 0.3200 11.00000 0.05 0.46 Q4 1 0.2023 0.1795 0.5084 11.00000 0.05 0.43 Q5 1 0.4203 0.1429 0.4302 11.00000 0.05 0.36 Q6 1 0.2464 0.3642 0.4116 11.00000 0.05 0.36 Q7 1 0.0366 0.1421 0.2476 11.00000 0.05 0.36 Q8 1 0.3763 0.5023 0.2725 11.00000 0.05 0.35 Q9 1 0.0396 0.1635 0.4480 11.00000 0.05 0.34 ; _shelx_res_checksum 91766 _shelx_hkl_file ; 2 0 0 33.00 1.01 2 0 0 33.33 0.90 2 0 0 31.51 1.03 2 0 0 31.98 1.14 2 0 0 32.48 1.05 2 0 0 33.71 0.95 -2 0 0 32.63 0.90 -2 0 0 31.92 1.05 -2 0 0 33.48 0.95 -2 0 0 33.46 1.04 -2 0 0 32.91 1.00 -2 0 0 33.97 1.14 -2 0 0 32.09 1.02 -2 0 0 32.24 1.02 3 0 0 231.70 5.26 -3 0 0 224.46 5.39 -3 0 0 236.65 5.18 3 0 0 228.35 5.36 3 0 0 232.35 5.17 3 0 0 216.41 5.40 3 0 0 230.40 5.58 -3 0 0 227.18 5.40 -3 0 0 233.65 5.56 -3 0 0 224.66 5.33 -3 0 0 229.32 5.45 -3 0 0 231.64 5.50 -3 0 0 234.45 5.39 4 0 0 48.50 1.72 4 0 0 48.91 1.41 4 0 0 48.08 1.63 -4 0 0 48.45 1.65 -4 0 0 48.79 1.44 -4 0 0 46.28 1.66 4 0 0 48.34 1.52 4 0 0 47.82 1.71 4 0 0 45.91 1.85 -4 0 0 47.50 1.71 -4 0 0 47.59 1.66 -4 0 0 46.77 1.60 -4 0 0 50.27 1.89 5 0 0 143.94 3.48 5 0 0 140.53 3.76 5 0 0 140.34 3.83 -5 0 0 139.55 4.07 -5 0 0 140.62 3.47 5 0 0 139.19 3.89 -5 0 0 139.95 3.83 -5 0 0 136.76 3.72 -5 0 0 139.96 3.79 6 0 0 90.38 2.65 6 0 0 89.70 2.99 6 0 0 89.46 2.46 -6 0 0 88.17 2.48 -6 0 0 88.09 3.21 -6 0 0 88.35 2.85 6 0 0 86.37 2.76 6 0 0 84.86 2.86 -6 0 0 86.83 2.75 -7 0 0 0.74 0.80 7 0 0 1.77 0.71 7 0 0 2.16 0.84 -7 0 0 -0.05 0.98 -7 0 0 2.11 1.39 7 0 0 0.76 0.90 7 0 0 3.25 1.16 -7 0 0 1.48 0.81 -7 0 0 0.89 0.71 -7 0 0 1.08 0.63 7 0 0 1.60 0.63 -7 0 0 0.90 0.83 8 0 0 127.79 4.10 -8 0 0 120.24 4.28 8 0 0 129.89 3.73 -8 0 0 124.97 3.94 -8 0 0 116.15 3.67 8 0 0 123.57 3.58 -9 0 0 23.44 2.24 -9 0 0 25.98 1.77 9 0 0 25.48 1.59 -9 0 0 23.00 2.05 -9 0 0 28.82 3.18 9 0 0 27.29 2.31 9 0 0 26.31 1.96 -10 0 0 3.66 1.72 10 0 0 6.00 1.13 -10 0 0 4.27 1.38 10 0 0 4.26 1.57 -10 0 0 5.50 1.61 -10 0 0 3.42 1.38 10 0 0 3.83 1.50 11 0 0 1.14 1.70 -11 0 0 -1.22 1.71 -11 0 0 0.81 1.29 -11 0 0 0.68 1.57 11 0 0 -3.04 1.94 11 0 0 -0.32 1.14 12 0 0 11.53 3.10 -12 0 0 7.90 2.18 12 0 0 7.47 2.49 -12 0 0 10.76 2.51 13 0 0 51.83 5.11 -13 0 0 60.31 4.51 -13 0 0 60.71 4.44 13 0 0 55.01 4.55 14 0 0 8.60 3.22 -14 0 0 17.03 4.77 1 1 0 551.76 11.99 -2 -1 0 0.49 0.17 2 -1 0 0.39 0.27 2 -1 0 0.58 0.25 -2 -1 0 0.88 0.35 -2 -1 0 0.46 0.16 2 -1 0 0.46 0.25 -2 -1 0 0.66 0.26 -2 -1 0 0.14 0.31 -2 -1 0 0.82 0.20 2 -1 0 0.67 0.31 2 -1 0 0.74 0.21 2 -1 0 0.49 0.25 -2 -1 0 0.55 0.20 2 -1 0 0.29 0.22 -2 -1 0 0.65 0.20 -2 -1 0 0.26 0.16 2 -1 0 0.59 0.29 -2 1 0 0.40 0.20 -2 1 0 0.50 0.35 -2 1 0 0.53 0.24 -2 1 0 0.58 0.34 2 1 0 0.33 0.20 2 1 0 0.50 0.19 2 1 0 0.75 0.19 -2 1 0 0.25 0.20 2 1 0 0.46 0.18 -2 1 0 0.92 0.33 2 1 0 0.50 0.17 2 1 0 0.47 0.19 -2 1 0 0.62 0.25 -2 1 0 0.58 0.27 2 1 0 0.74 0.31 -3 -1 0 59.86 1.54 -3 -1 0 55.99 1.62 3 -1 0 57.78 1.77 -3 -1 0 54.95 1.61 3 -1 0 56.79 1.89 -3 -1 0 55.27 1.87 3 -1 0 58.63 1.61 3 -1 0 58.64 1.63 3 -1 0 56.41 1.76 -3 -1 0 61.50 1.94 -3 -1 0 60.14 1.73 -3 -1 0 58.27 1.60 3 -1 0 57.85 1.80 -3 -1 0 56.56 1.57 3 -1 0 55.66 1.85 -3 1 0 59.62 1.87 -3 1 0 59.99 1.87 -3 1 0 56.43 1.76 3 1 0 59.35 1.64 -3 1 0 58.31 1.61 -3 1 0 61.76 1.79 3 1 0 57.52 1.60 3 1 0 59.17 1.53 3 1 0 56.90 1.65 -3 1 0 56.67 1.83 3 1 0 57.73 1.92 3 1 0 57.29 1.63 3 1 0 56.45 1.57 -3 1 0 58.35 1.78 -4 -1 0 189.63 4.87 4 -1 0 190.36 4.86 4 -1 0 184.53 4.93 -4 -1 0 192.38 4.60 4 -1 0 194.68 4.64 -4 -1 0 196.21 4.64 4 -1 0 189.21 5.00 -4 -1 0 188.99 4.70 -4 -1 0 198.97 5.07 -4 -1 0 200.46 4.51 4 -1 0 193.88 4.84 4 -1 0 191.88 4.86 -4 -1 0 197.16 5.04 4 -1 0 193.54 4.58 -4 1 0 192.46 4.91 -4 1 0 192.58 4.82 4 1 0 197.71 4.65 -4 1 0 196.52 4.93 4 1 0 204.15 4.52 4 1 0 196.54 4.65 4 1 0 193.57 5.06 4 1 0 193.64 4.86 -4 1 0 194.93 4.98 -4 1 0 194.52 4.88 4 1 0 180.98 4.70 4 1 0 188.66 4.67 -4 1 0 198.92 4.60 -4 1 0 192.87 4.94 4 1 0 194.05 4.62 -5 -1 0 105.25 2.89 -5 -1 0 106.28 2.93 5 -1 0 108.82 3.18 5 -1 0 106.56 3.12 -5 -1 0 108.18 2.73 5 -1 0 104.03 2.79 -5 -1 0 99.92 3.28 -5 -1 0 107.88 3.40 -5 -1 0 107.29 3.42 5 -1 0 104.78 3.14 5 1 0 105.54 2.92 -5 1 0 109.20 3.34 5 1 0 108.93 2.73 -5 1 0 108.15 3.19 -5 1 0 104.45 3.07 -5 1 0 107.23 2.83 -5 1 0 112.40 3.25 5 1 0 106.10 2.88 5 1 0 106.58 2.99 5 1 0 86.47 3.48 -5 1 0 99.64 3.29 6 -1 0 19.80 1.36 6 -1 0 18.55 1.03 -6 -1 0 16.32 1.68 6 -1 0 17.72 1.43 -6 -1 0 19.87 1.30 6 -1 0 17.89 1.17 -6 -1 0 17.17 1.24 -6 -1 0 19.56 1.82 6 -1 0 20.96 1.45 -6 -1 0 19.16 1.04 -6 1 0 19.65 1.42 -6 1 0 19.44 1.13 6 1 0 17.52 1.25 -6 1 0 19.04 1.36 -6 1 0 19.55 1.48 6 1 0 16.71 1.17 6 1 0 19.37 1.19 -6 1 0 17.34 1.65 6 1 0 17.42 1.17 6 1 0 17.70 0.96 7 -1 0 108.52 3.65 -7 -1 0 105.57 3.93 7 -1 0 103.78 3.48 -7 -1 0 106.15 3.56 7 -1 0 106.83 3.48 -7 -1 0 111.33 2.97 -7 -1 0 103.82 3.28 7 -1 0 101.18 3.35 -7 -1 0 104.26 3.92 7 -1 0 108.24 3.19 -7 -1 0 106.54 3.25 -7 1 0 106.86 3.57 -7 1 0 103.19 3.55 7 1 0 110.47 3.39 7 1 0 106.26 2.90 -7 1 0 108.28 3.45 7 1 0 104.58 3.22 -7 1 0 96.06 3.54 -7 1 0 107.08 3.56 -7 1 0 103.92 3.86 7 1 0 108.38 3.19 -7 1 0 107.08 3.59 7 1 0 108.91 3.28 -8 -1 0 19.69 1.85 8 -1 0 26.04 1.95 8 -1 0 21.34 1.97 8 -1 0 20.45 1.40 8 -1 0 22.85 1.61 8 -1 0 22.45 2.32 -8 -1 0 24.93 1.82 -8 1 0 20.84 1.94 8 1 0 24.10 1.82 8 1 0 23.49 1.73 -8 1 0 21.25 1.89 -8 1 0 20.77 1.80 -8 1 0 23.82 1.94 8 1 0 22.73 1.65 -8 1 0 23.93 1.58 9 -1 0 42.25 1.90 9 -1 0 40.72 2.60 9 -1 0 41.46 2.32 9 -1 0 38.03 3.81 9 -1 0 43.67 2.73 -9 -1 0 42.79 2.45 -9 -1 0 38.20 1.93 9 1 0 39.26 1.83 9 1 0 40.59 2.32 9 1 0 38.33 2.27 -9 1 0 38.93 2.61 -9 1 0 40.83 2.57 -9 1 0 38.93 2.49 9 1 0 39.01 2.45 -9 1 0 39.67 2.42 -9 1 0 41.77 2.16 -10 -1 0 -0.92 1.35 10 -1 0 0.77 1.00 10 -1 0 1.75 1.64 10 -1 0 0.43 1.67 10 -1 0 1.10 1.42 -10 -1 0 1.99 1.32 -10 -1 0 -0.32 1.22 10 -1 0 -0.44 1.57 -10 -1 0 2.00 1.78 -10 1 0 0.00 1.41 -10 1 0 0.09 1.68 10 1 0 3.89 1.82 10 1 0 0.01 1.52 10 1 0 1.97 1.46 -10 1 0 0.22 1.42 10 1 0 0.20 1.35 10 1 0 0.30 1.02 -10 1 0 1.02 1.35 11 -1 0 5.34 1.29 -11 -1 0 6.95 2.35 -11 -1 0 5.98 1.59 11 -1 0 4.78 2.17 11 -1 0 4.54 1.94 -11 -1 0 6.51 1.80 11 1 0 7.55 1.29 11 1 0 4.91 2.35 -11 1 0 6.68 1.73 -11 1 0 7.25 1.81 -11 1 0 5.97 1.95 11 1 0 8.45 1.93 12 -1 0 30.45 3.94 12 -1 0 22.70 3.53 -12 -1 0 23.62 2.96 -12 -1 0 22.31 3.06 -12 1 0 19.00 3.15 -12 1 0 28.06 3.26 12 1 0 19.60 3.15 12 1 0 22.53 3.28 -13 -1 0 -0.79 2.09 13 -1 0 0.25 3.08 13 -1 0 0.89 2.57 -13 -1 0 -2.11 2.12 -13 1 0 0.50 2.25 13 1 0 4.60 3.01 13 1 0 1.55 2.79 -13 1 0 0.74 2.23 14 -1 0 22.93 3.93 -14 1 0 18.42 4.17 0 -2 0 923.82 20.08 0 -2 0 927.76 20.02 0 -2 0 932.76 20.00 0 -2 0 926.57 20.10 0 2 0 942.66 20.11 -1 -2 0 94.23 2.40 -1 -2 0 98.11 2.38 1 -2 0 93.49 2.44 -1 -2 0 97.55 2.35 1 -2 0 97.99 2.40 1 -2 0 97.74 2.31 1 -2 0 97.27 2.40 -1 -2 0 93.73 2.33 1 -2 0 97.00 2.30 1 -2 0 94.63 2.46 1 -2 0 97.81 2.40 -1 -2 0 95.71 2.35 1 -2 0 94.21 2.44 -1 2 0 98.13 2.47 1 2 0 95.81 2.38 -1 2 0 94.50 2.43 -1 2 0 98.49 2.29 -1 2 0 93.68 2.39 -1 2 0 95.36 2.54 1 2 0 96.01 2.40 1 2 0 94.68 2.34 -1 2 0 95.31 2.39 -1 2 0 95.46 2.39 -1 2 0 97.04 2.30 -2 -2 0 14.91 0.81 -2 -2 0 15.48 0.64 2 -2 0 14.28 0.80 2 -2 0 15.09 0.70 -2 -2 0 14.10 0.66 -2 -2 0 14.74 0.80 2 -2 0 15.65 0.79 -2 -2 0 14.25 0.72 -2 -2 0 14.27 0.46 2 -2 0 14.36 0.73 2 -2 0 13.49 0.82 2 -2 0 14.58 0.70 2 -2 0 15.02 0.70 2 2 0 14.86 0.79 -2 2 0 14.92 0.70 2 2 0 13.78 0.79 -2 2 0 14.54 0.80 -2 2 0 16.24 0.71 -2 2 0 14.26 0.78 -2 2 0 14.30 0.71 2 2 0 15.46 0.72 -2 2 0 15.81 0.78 -2 2 0 15.05 0.76 -2 2 0 14.77 0.85 2 2 0 14.04 0.61 3 -2 0 20.36 1.08 3 -2 0 21.94 0.92 -3 -2 0 19.94 1.09 3 -2 0 19.67 1.03 -3 -2 0 21.13 0.66 3 -2 0 20.76 0.93 -3 -2 0 20.84 0.97 -3 -2 0 21.13 0.81 3 -2 0 20.03 0.96 -3 -2 0 18.82 0.72 -3 -2 0 20.33 1.08 3 -2 0 18.34 1.07 -3 -2 0 19.98 0.86 3 -2 0 19.33 1.06 -3 2 0 21.66 0.99 -3 2 0 20.23 0.91 -3 2 0 20.77 1.05 3 2 0 20.12 0.68 -3 2 0 20.51 1.12 -3 2 0 20.73 0.90 3 2 0 20.75 0.74 3 2 0 20.28 0.91 3 2 0 19.87 0.72 -3 2 0 20.34 1.09 -3 2 0 19.05 1.03 3 2 0 19.72 0.76 3 2 0 21.16 0.79 3 2 0 20.12 1.11 4 -2 0 -1.19 0.99 4 -2 0 -0.75 0.47 4 -2 0 -0.22 0.36 -4 -2 0 -0.20 0.33 4 -2 0 -0.09 0.50 -4 -2 0 -0.07 0.33 4 -2 0 -0.15 0.52 4 -2 0 -0.88 0.43 4 -2 0 -0.04 0.39 -4 -2 0 1.65 0.72 -4 -2 0 0.31 0.32 -4 -2 0 -0.07 0.58 4 2 0 0.14 0.29 4 2 0 0.18 0.34 -4 2 0 -0.08 0.60 4 2 0 -0.04 0.57 -4 2 0 -0.06 0.45 4 2 0 -0.37 0.34 -4 2 0 -0.27 0.60 -4 2 0 0.00 0.45 4 2 0 -0.27 0.36 4 2 0 -0.04 0.29 -4 2 0 0.12 0.40 5 -2 0 84.56 2.67 5 -2 0 79.93 2.38 -5 -2 0 82.20 2.25 -5 -2 0 84.26 2.90 -5 -2 0 81.63 2.26 -5 -2 0 78.90 2.85 5 -2 0 82.84 2.72 -5 -2 0 80.42 2.25 5 -2 0 82.83 2.42 5 -2 0 78.52 2.73 5 -2 0 79.25 2.73 -5 2 0 79.89 2.39 5 2 0 81.31 2.32 -5 2 0 81.17 2.81 5 2 0 80.88 2.23 -5 2 0 77.69 2.73 5 2 0 81.65 2.45 5 2 0 83.10 2.35 -5 2 0 83.12 2.81 5 2 0 82.26 2.26 -5 2 0 83.55 2.78 -6 -2 0 30.86 1.36 6 -2 0 27.99 1.77 -6 -2 0 32.09 1.29 -6 -2 0 31.01 1.40 6 -2 0 31.01 1.40 6 -2 0 28.16 1.75 -6 -2 0 29.55 2.06 -6 -2 0 27.98 1.93 6 -2 0 30.01 1.49 6 -2 0 34.60 1.76 6 -2 0 29.78 1.73 -6 2 0 29.23 1.87 6 2 0 28.84 1.31 6 2 0 29.34 1.43 6 2 0 30.37 1.94 6 2 0 30.68 1.36 -6 2 0 32.47 1.96 6 2 0 30.27 1.22 6 2 0 30.69 1.50 -6 2 0 31.00 1.80 -6 2 0 28.69 1.68 -6 2 0 26.90 1.48 -7 -2 0 5.50 1.47 7 -2 0 6.08 0.97 7 -2 0 4.57 1.14 -7 -2 0 6.02 0.85 7 -2 0 5.59 1.21 -7 -2 0 3.56 1.38 -7 -2 0 4.41 0.90 7 -2 0 4.21 0.90 -7 -2 0 5.23 0.88 7 -2 0 6.04 0.88 7 -2 0 4.63 1.31 7 2 0 4.99 0.93 -7 2 0 6.74 1.01 -7 2 0 4.95 1.15 -7 2 0 5.28 1.46 -7 2 0 5.13 1.02 7 2 0 4.95 0.74 -7 2 0 4.27 1.28 7 2 0 4.52 0.86 7 2 0 5.00 0.79 -7 2 0 7.04 1.20 8 -2 0 98.54 3.53 -8 -2 0 77.51 3.55 8 -2 0 97.09 3.17 8 -2 0 92.36 4.25 8 -2 0 95.38 2.95 8 -2 0 89.88 3.55 8 -2 0 99.38 3.67 -8 -2 0 95.19 3.09 8 2 0 93.91 3.12 -8 2 0 91.02 3.05 -8 2 0 90.89 3.56 8 2 0 93.50 4.03 -8 2 0 99.44 5.34 -8 2 0 94.42 3.67 -8 2 0 95.44 3.49 -8 2 0 97.39 3.56 8 2 0 96.39 3.22 8 2 0 97.43 3.19 9 -2 0 23.52 2.35 9 -2 0 22.64 1.95 9 -2 0 21.96 2.41 -9 -2 0 21.50 1.61 -9 -2 0 23.19 2.04 9 -2 0 22.28 1.61 9 2 0 25.49 2.03 -9 2 0 20.81 2.21 -9 2 0 24.07 2.30 9 2 0 22.72 2.11 -9 2 0 19.87 2.35 9 2 0 22.36 1.87 9 2 0 18.82 2.44 -9 2 0 21.77 1.91 9 2 0 23.52 1.72 -9 2 0 22.34 2.04 10 -2 0 10.76 1.79 -10 -2 0 11.79 1.88 10 -2 0 11.17 1.64 10 -2 0 7.08 1.83 -10 -2 0 15.11 1.96 10 -2 0 10.04 2.20 -10 2 0 10.62 1.90 -10 2 0 8.10 1.58 -10 2 0 13.10 2.05 10 2 0 13.25 2.68 10 2 0 10.30 1.66 -10 2 0 11.95 2.12 10 2 0 10.52 1.79 10 2 0 11.22 1.50 -10 2 0 11.60 1.81 10 2 0 13.12 1.93 11 -2 0 1.09 1.34 -11 -2 0 -0.55 2.14 -11 -2 0 -0.73 1.16 11 -2 0 -1.23 2.03 -11 -2 0 1.58 1.51 11 -2 0 0.84 2.02 11 2 0 0.40 1.57 -11 2 0 3.02 1.75 11 2 0 -0.08 1.16 11 2 0 0.43 2.12 -11 2 0 0.14 2.32 -11 2 0 1.36 1.73 12 -2 0 1.40 2.26 -12 -2 0 0.31 1.84 -12 -2 0 -0.83 1.54 12 -2 0 5.96 2.63 -12 2 0 1.00 2.12 12 2 0 0.22 1.98 -12 2 0 -0.55 1.90 12 2 0 -5.14 2.26 13 -2 0 29.67 4.79 -13 -2 0 26.09 3.48 13 -2 0 35.22 4.33 -13 -2 0 30.48 3.81 -13 2 0 25.56 3.77 -13 2 0 29.48 4.28 13 2 0 27.25 4.07 13 2 0 25.10 3.81 0 -3 0 -0.77 0.23 0 -3 0 -0.75 0.26 0 -3 0 -0.17 0.24 0 -3 0 -0.35 0.23 0 -3 0 -0.69 0.20 0 -3 0 -0.67 0.19 0 -3 0 -0.67 0.26 0 -3 0 -0.60 0.18 0 3 0 -0.47 0.30 0 3 0 -0.50 0.21 0 3 0 -0.39 0.32 0 3 0 -0.75 0.22 0 3 0 -0.85 0.30 0 3 0 -0.52 0.23 0 3 0 -0.58 0.24 0 3 0 -0.96 0.18 -1 -3 0 73.05 1.77 1 -3 0 72.15 2.06 1 -3 0 73.67 1.89 -1 -3 0 72.97 1.97 1 -3 0 73.68 2.09 1 -3 0 74.45 2.00 -1 -3 0 72.62 2.07 -1 -3 0 74.17 1.98 1 -3 0 73.92 1.85 1 -3 0 72.88 2.07 -1 -3 0 70.14 1.85 -1 -3 0 71.93 1.76 1 -3 0 76.13 2.06 -1 -3 0 70.40 1.91 1 -3 0 73.77 2.06 -1 3 0 73.18 1.85 1 3 0 72.78 1.71 1 3 0 73.12 1.73 -1 3 0 71.98 2.04 -1 3 0 72.92 2.06 -1 3 0 72.66 2.00 -1 3 0 73.49 1.88 1 3 0 71.47 1.74 -1 3 0 74.25 2.04 1 3 0 73.99 1.99 1 3 0 71.44 2.07 1 3 0 75.93 2.01 2 -3 0 27.80 1.21 -2 -3 0 29.42 1.06 -2 -3 0 29.57 1.16 2 -3 0 29.23 1.06 -2 -3 0 28.88 1.16 -2 -3 0 29.02 1.15 -2 -3 0 26.46 1.07 2 -3 0 29.32 1.13 2 -3 0 28.37 1.17 2 -3 0 30.53 1.29 2 -3 0 29.49 1.16 -2 -3 0 28.07 1.02 2 -3 0 27.34 1.06 -2 3 0 29.02 1.04 2 3 0 28.84 1.18 -2 3 0 28.73 1.13 -2 3 0 27.29 1.13 -2 3 0 28.45 1.06 2 3 0 27.10 1.13 -2 3 0 27.36 1.22 -2 3 0 29.50 1.22 -2 3 0 30.05 1.30 -2 3 0 27.88 1.12 -3 -3 0 46.81 1.74 3 -3 0 46.74 1.58 -3 -3 0 45.50 1.21 3 -3 0 47.19 1.71 -3 -3 0 47.27 1.76 3 -3 0 45.95 1.64 -3 -3 0 47.49 1.48 3 -3 0 48.17 1.60 -3 -3 0 46.83 1.64 3 -3 0 43.01 1.73 -3 -3 0 48.43 1.78 3 -3 0 44.77 1.77 3 -3 0 45.71 1.60 -3 3 0 44.15 1.73 -3 3 0 44.86 1.59 -3 3 0 47.57 1.92 -3 3 0 46.31 1.58 -3 3 0 45.51 1.77 3 3 0 46.31 1.18 3 3 0 46.17 1.72 3 3 0 44.05 1.73 -3 3 0 45.84 1.63 -3 3 0 47.95 1.85 3 3 0 46.10 1.44 4 -3 0 4.43 0.75 -4 -3 0 4.84 0.65 4 -3 0 10.06 1.47 4 -3 0 3.61 0.69 4 -3 0 5.58 1.00 4 -3 0 5.65 1.00 4 -3 0 5.00 0.83 -4 -3 0 5.99 1.00 4 -3 0 6.29 0.95 -4 -3 0 4.89 0.66 -4 -3 0 5.84 0.92 -4 -3 0 5.00 0.81 -4 3 0 4.32 0.74 -4 3 0 5.14 0.84 4 3 0 5.35 0.63 -4 3 0 5.75 0.71 4 3 0 4.42 0.51 -4 3 0 4.99 0.76 4 3 0 5.17 0.86 4 3 0 4.87 0.79 -4 3 0 7.08 0.97 -5 -3 0 28.53 1.25 5 -3 0 29.24 1.60 5 -3 0 29.48 1.39 5 -3 0 29.73 1.65 -5 -3 0 30.94 1.78 -5 -3 0 29.67 1.80 5 -3 0 29.89 1.40 5 -3 0 35.25 1.97 -5 3 0 30.62 1.85 5 3 0 31.71 1.22 5 3 0 30.90 1.17 -5 3 0 31.64 1.72 5 3 0 28.11 1.13 5 3 0 30.75 1.10 -5 3 0 29.08 1.67 -5 3 0 30.93 1.48 5 3 0 30.96 1.44 6 -3 0 4.64 0.98 6 -3 0 4.87 1.03 -6 -3 0 4.44 0.74 -6 -3 0 5.58 0.80 6 -3 0 2.82 0.87 -6 -3 0 5.50 1.19 -6 -3 0 4.87 0.77 6 -3 0 4.55 1.08 6 -3 0 5.29 0.90 -6 -3 0 6.85 1.43 6 -3 0 5.12 0.83 6 3 0 4.81 0.78 -6 3 0 4.09 0.83 6 3 0 5.33 0.91 6 3 0 5.03 0.65 -6 3 0 6.49 1.28 -6 3 0 3.85 1.15 6 3 0 6.30 0.81 -6 3 0 4.01 0.98 6 3 0 5.88 0.75 -6 3 0 4.51 0.94 -7 -3 0 35.96 2.63 7 -3 0 39.92 1.92 -7 -3 0 39.37 1.58 7 -3 0 41.74 2.32 7 -3 0 39.53 1.75 -7 -3 0 41.27 2.65 -7 -3 0 35.66 1.76 7 -3 0 43.94 2.32 7 -3 0 38.89 2.30 -7 -3 0 37.78 1.58 7 -3 0 36.33 2.36 -7 3 0 39.24 2.38 7 3 0 38.46 1.56 7 3 0 35.57 2.00 -7 3 0 41.90 2.32 7 3 0 41.39 1.72 7 3 0 42.94 2.47 7 3 0 39.52 1.71 -7 3 0 40.44 2.10 -7 3 0 38.50 1.93 -7 3 0 35.71 2.45 7 3 0 43.08 1.98 -7 3 0 39.91 2.46 8 -3 0 29.16 2.47 8 -3 0 31.25 2.27 8 -3 0 29.74 2.31 -8 -3 0 28.26 1.60 8 -3 0 27.42 1.86 -8 -3 0 30.34 1.88 8 -3 0 26.11 1.66 -8 -3 0 27.13 1.63 -8 3 0 28.15 1.93 -8 3 0 24.31 2.23 -8 3 0 31.18 2.29 -8 3 0 25.90 2.51 -8 3 0 28.08 2.04 8 3 0 29.37 1.91 8 3 0 29.50 1.74 8 3 0 29.09 1.74 8 3 0 26.20 1.52 8 3 0 29.10 2.34 9 -3 0 32.60 2.26 9 -3 0 37.81 2.85 9 -3 0 39.35 2.74 9 -3 0 33.57 2.00 -9 -3 0 34.22 2.09 -9 -3 0 36.15 1.97 -9 -3 0 34.06 2.25 9 3 0 34.04 2.41 9 3 0 31.16 2.81 -9 3 0 36.29 2.61 9 3 0 35.49 2.14 9 3 0 35.98 1.78 -9 3 0 34.48 2.35 9 3 0 34.92 2.49 -9 3 0 33.97 2.77 -9 3 0 36.41 2.49 10 -3 0 0.49 1.61 -10 -3 0 2.17 1.67 10 -3 0 0.00 1.96 10 -3 0 -0.62 1.50 -10 -3 0 -0.83 1.30 -10 -3 0 -0.28 1.20 10 -3 0 3.99 2.47 -10 -3 0 2.08 1.38 10 -3 0 -1.01 1.14 -10 3 0 -0.31 1.71 10 3 0 3.77 1.66 10 3 0 -0.54 1.18 -10 3 0 0.48 1.64 10 3 0 0.02 1.45 -10 3 0 0.79 1.82 -10 3 0 0.73 1.68 10 3 0 0.41 0.98 -10 3 0 0.42 1.38 10 3 0 -1.25 1.23 -11 -3 0 0.33 1.62 -11 -3 0 0.94 1.27 11 -3 0 0.63 1.42 -11 -3 0 -1.98 1.75 11 -3 0 -3.23 1.97 11 -3 0 -0.73 2.15 -11 -3 0 0.20 1.47 11 3 0 1.15 1.12 11 3 0 -3.18 2.12 -11 3 0 3.15 1.92 11 3 0 2.68 1.70 -11 3 0 -0.42 1.58 -12 -3 0 1.28 1.65 -12 -3 0 2.40 1.95 12 -3 0 0.61 2.53 12 -3 0 2.88 2.80 12 3 0 4.22 2.71 12 3 0 1.03 2.11 -12 3 0 3.70 2.06 -12 3 0 0.87 2.17 13 -3 0 -5.07 2.89 13 -3 0 -4.34 2.85 -13 -3 0 3.51 2.19 13 3 0 -2.00 2.34 -13 3 0 0.04 2.42 13 3 0 -0.36 3.06 -13 3 0 -0.87 2.63 0 -4 0 45.06 1.62 0 -4 0 45.72 1.45 0 -4 0 45.90 1.36 0 -4 0 46.53 1.42 0 -4 0 45.11 1.55 0 -4 0 46.40 1.37 0 -4 0 44.17 1.43 0 4 0 45.68 1.38 0 4 0 46.45 1.45 0 4 0 45.84 1.40 0 4 0 45.13 1.46 0 4 0 45.30 1.59 0 4 0 45.35 1.27 0 4 0 43.80 1.38 0 4 0 45.23 1.53 1 -4 0 51.28 1.48 -1 -4 0 49.41 1.72 1 -4 0 47.86 1.73 1 -4 0 52.39 1.71 -1 -4 0 47.69 1.38 -1 -4 0 49.90 1.50 1 -4 0 48.56 1.67 -1 -4 0 49.46 1.61 1 -4 0 48.81 1.66 1 -4 0 49.38 1.58 1 -4 0 50.56 1.71 -1 -4 0 51.32 1.56 -1 4 0 47.57 1.58 1 4 0 49.18 1.32 1 4 0 49.51 1.35 1 4 0 47.49 1.70 -1 4 0 51.04 1.70 1 4 0 50.30 1.62 -1 4 0 49.85 1.68 -1 4 0 49.73 1.46 1 4 0 49.05 1.38 -1 4 0 50.68 1.65 1 4 0 49.85 1.33 -1 4 0 49.90 1.39 1 4 0 49.52 1.58 2 -4 0 27.30 1.30 2 -4 0 31.73 1.18 2 -4 0 30.12 1.35 -2 -4 0 30.53 1.23 -2 -4 0 29.24 1.14 2 -4 0 33.52 1.48 2 -4 0 29.46 1.38 -2 -4 0 30.57 1.28 2 -4 0 29.54 1.28 -2 -4 0 29.59 1.24 -2 4 0 27.95 1.51 -2 4 0 29.82 1.12 -2 4 0 35.56 1.63 -2 4 0 30.38 1.13 -2 4 0 29.35 1.33 2 4 0 29.73 1.23 -2 4 0 30.51 1.44 2 4 0 28.98 1.29 -2 4 0 26.53 1.24 3 -4 0 25.27 1.36 -3 -4 0 24.50 1.06 3 -4 0 25.29 1.35 3 -4 0 25.00 1.21 -3 -4 0 22.56 1.50 3 -4 0 24.28 1.23 -3 -4 0 23.56 1.16 -3 -4 0 25.31 1.13 3 -4 0 24.82 1.31 3 -4 0 23.56 1.21 3 -4 0 23.74 1.21 -3 -4 0 25.15 1.35 -3 -4 0 24.80 1.28 -3 4 0 26.73 1.50 -3 4 0 23.19 1.27 3 4 0 24.67 1.32 -3 4 0 24.12 1.25 -3 4 0 23.06 1.24 -3 4 0 24.04 1.35 -3 4 0 23.50 1.21 -3 4 0 24.58 1.22 -3 4 0 24.71 1.34 3 4 0 24.01 1.50 -4 -4 0 12.78 1.31 -4 -4 0 9.87 0.83 4 -4 0 10.87 0.99 4 -4 0 11.19 1.20 4 -4 0 9.90 1.10 4 -4 0 10.68 1.01 -4 -4 0 10.86 1.17 4 -4 0 10.79 0.99 -4 -4 0 11.12 1.10 4 -4 0 10.22 1.23 -4 -4 0 10.11 0.92 -4 4 0 10.22 1.05 -4 4 0 10.46 1.27 -4 4 0 9.83 0.89 -4 4 0 12.28 1.11 -4 4 0 10.54 1.15 -4 4 0 10.34 1.19 4 4 0 10.99 1.12 -5 -4 0 7.69 1.27 5 -4 0 5.86 0.94 5 -4 0 8.07 1.21 5 -4 0 7.05 1.16 -5 -4 0 9.84 1.43 5 -4 0 9.68 1.56 -5 -4 0 7.38 1.05 5 -4 0 6.05 0.95 5 -4 0 5.87 0.86 -5 -4 0 7.06 1.03 -5 4 0 10.95 1.85 5 4 0 5.40 0.64 -5 4 0 7.76 1.01 -5 4 0 8.25 1.22 -5 4 0 6.48 1.17 -5 4 0 7.52 1.23 6 -4 0 33.56 1.72 -6 -4 0 31.87 1.54 -6 -4 0 32.72 2.26 -6 -4 0 36.84 2.29 6 -4 0 41.23 2.61 6 -4 0 35.90 2.18 6 -4 0 34.31 1.98 6 -4 0 35.50 2.22 -6 -4 0 34.49 1.36 -6 4 0 34.35 1.80 6 4 0 32.29 2.07 -6 4 0 35.55 2.05 -6 4 0 32.45 1.80 -6 4 0 33.85 2.27 6 4 0 35.87 1.84 6 4 0 34.68 1.49 7 -4 0 1.81 1.08 -7 -4 0 2.89 1.61 7 -4 0 6.71 1.44 -7 -4 0 3.14 1.62 -7 -4 0 3.80 0.97 -7 -4 0 4.10 0.74 7 -4 0 5.04 1.03 7 -4 0 3.44 1.29 7 -4 0 4.86 0.98 -7 4 0 2.84 1.45 7 4 0 4.45 0.81 7 4 0 4.62 0.68 -7 4 0 3.14 1.24 -7 4 0 2.94 1.03 -7 4 0 3.93 1.13 7 4 0 3.90 0.87 7 4 0 4.94 0.73 7 4 0 4.03 1.38 -7 4 0 4.25 1.42 -7 4 0 3.16 1.09 7 4 0 4.18 1.07 -7 4 0 3.54 1.33 8 -4 0 28.81 2.06 8 -4 0 21.69 2.57 8 -4 0 27.87 2.47 -8 -4 0 26.95 1.72 -8 -4 0 29.86 1.62 8 -4 0 26.16 2.34 8 -4 0 32.01 1.85 8 4 0 24.11 2.49 -8 4 0 23.93 2.76 8 4 0 30.22 1.60 -8 4 0 29.35 2.51 8 4 0 28.01 1.74 -8 4 0 31.70 2.17 -8 4 0 27.69 2.32 8 4 0 23.93 2.07 -8 4 0 28.50 2.09 8 4 0 29.30 1.58 -9 -4 0 1.46 1.18 9 -4 0 0.77 1.31 9 -4 0 0.22 1.46 9 -4 0 -0.06 1.08 9 -4 0 -0.92 1.50 -9 4 0 -0.84 1.63 9 4 0 -0.37 0.86 9 4 0 0.38 1.01 -9 4 0 1.79 1.27 -9 4 0 -0.74 1.50 9 4 0 -0.82 1.60 9 4 0 0.82 1.05 -9 4 0 0.92 1.15 9 4 0 0.91 1.38 -10 -4 0 1.52 1.35 10 -4 0 -2.10 1.60 10 -4 0 -0.38 1.32 10 -4 0 2.38 2.00 10 -4 0 2.91 1.93 -10 -4 0 -0.01 1.49 -10 4 0 1.48 1.56 10 4 0 -3.61 2.08 10 4 0 3.89 2.10 10 4 0 0.71 1.43 10 4 0 0.93 1.32 -10 4 0 0.42 2.03 -10 4 0 -0.98 1.56 11 -4 0 1.92 1.63 11 -4 0 5.09 2.39 -11 -4 0 1.74 1.70 -11 -4 0 1.14 1.41 11 4 0 2.09 1.64 11 4 0 1.54 2.34 -11 4 0 -0.66 1.70 -11 4 0 -0.32 2.19 12 -4 0 11.44 3.26 -12 -4 0 12.33 2.49 12 -4 0 8.50 2.88 -12 -4 0 10.12 1.93 -12 4 0 11.11 2.54 12 4 0 12.38 3.25 -12 4 0 11.18 2.77 12 4 0 9.91 2.17 13 -4 0 9.18 3.43 -13 -4 0 5.67 2.58 13 -4 0 6.80 3.70 13 4 0 6.60 3.51 -13 4 0 6.03 2.92 13 4 0 5.04 2.58 0 -5 0 0.26 0.35 0 -5 0 0.16 0.42 0 -5 0 0.30 0.50 0 -5 0 0.23 0.33 0 -5 0 1.00 0.49 0 -5 0 0.98 0.37 0 5 0 0.57 0.36 0 5 0 0.33 0.47 0 5 0 0.89 0.34 0 5 0 0.95 0.44 0 5 0 0.35 0.35 0 5 0 0.45 0.46 0 5 0 0.63 0.39 0 5 0 0.41 0.47 1 -5 0 74.33 2.37 -1 -5 0 73.42 2.08 1 -5 0 72.98 2.34 1 -5 0 71.01 2.26 -1 -5 0 70.94 2.36 1 -5 0 73.55 2.07 -1 -5 0 71.73 1.81 -1 -5 0 75.53 1.86 1 -5 0 71.32 2.28 1 -5 0 73.54 2.17 -1 -5 0 75.22 2.15 -1 -5 0 71.02 1.98 -1 -5 0 74.23 2.28 1 -5 0 70.42 2.28 -1 5 0 75.27 1.96 1 5 0 71.16 2.35 -1 5 0 75.21 2.27 1 5 0 73.27 1.92 -1 5 0 68.88 2.32 1 5 0 71.16 2.01 -1 5 0 73.75 2.32 1 5 0 72.39 1.93 -1 5 0 71.59 2.20 1 5 0 71.50 2.16 1 5 0 74.80 2.27 1 5 0 70.21 1.93 -1 5 0 72.26 2.05 2 -5 0 59.22 2.09 2 -5 0 62.16 1.88 2 -5 0 58.66 2.11 -2 -5 0 61.53 2.02 2 -5 0 56.14 2.11 2 -5 0 58.51 2.02 -2 -5 0 59.40 2.12 -2 -5 0 57.24 1.56 -2 -5 0 59.32 2.00 -2 -5 0 59.90 2.00 2 -5 0 60.93 2.11 -2 -5 0 60.75 1.97 2 5 0 59.56 1.55 -2 5 0 60.08 1.81 -2 5 0 58.61 2.13 -2 5 0 59.53 2.08 -2 5 0 59.36 1.83 -2 5 0 58.07 2.10 2 5 0 58.42 1.58 -2 5 0 60.82 2.11 2 5 0 59.14 2.02 -2 5 0 57.46 2.02 -2 5 0 60.66 2.21 -3 -5 0 14.31 1.19 -3 -5 0 12.80 1.28 3 -5 0 13.04 1.11 3 -5 0 11.49 1.12 3 -5 0 11.81 0.98 3 -5 0 12.44 1.03 -3 -5 0 12.54 0.90 -3 -5 0 11.56 1.16 3 -5 0 12.72 1.13 3 -5 0 15.54 1.39 3 -5 0 13.01 1.20 -3 -5 0 12.04 1.03 -3 5 0 12.74 1.08 -3 5 0 12.29 1.17 3 5 0 11.90 1.06 -3 5 0 13.03 0.88 3 5 0 13.74 1.45 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0 0.88 0.79 6 5 0 0.15 0.52 -6 5 0 0.58 1.05 -6 5 0 1.20 0.89 -6 5 0 0.19 0.95 7 -5 0 -0.14 1.22 -7 -5 0 -1.24 1.48 7 -5 0 0.67 1.06 7 -5 0 -2.35 1.87 7 -5 0 0.92 0.90 7 -5 0 -1.43 1.30 7 -5 0 0.95 1.27 -7 -5 0 -1.22 1.24 -7 -5 0 0.86 0.93 -7 5 0 1.34 1.49 7 5 0 1.04 1.19 7 5 0 0.38 0.56 -7 5 0 -0.48 1.27 -7 5 0 -0.73 0.83 7 5 0 -0.82 0.63 -7 5 0 0.36 1.04 -7 5 0 2.01 1.28 -7 5 0 -1.84 1.06 8 -5 0 12.50 1.88 -8 -5 0 13.92 1.73 8 -5 0 10.62 2.13 8 -5 0 13.67 2.31 8 -5 0 11.96 1.69 -8 -5 0 15.23 2.43 8 5 0 10.77 1.28 -8 5 0 11.28 1.75 -8 5 0 13.97 2.08 -8 5 0 12.98 2.15 8 5 0 15.41 2.26 -8 5 0 13.97 1.75 -8 5 0 13.96 2.19 8 5 0 14.33 1.26 -8 5 0 12.30 2.13 -9 -5 0 2.85 1.56 -9 -5 0 5.89 2.11 -9 -5 0 6.38 1.49 9 -5 0 4.61 1.81 9 -5 0 5.11 1.83 9 -5 0 7.80 1.72 9 -5 0 5.43 1.43 9 5 0 6.13 1.14 -9 5 0 3.54 1.76 -9 5 0 8.40 1.64 -9 5 0 6.26 2.32 -9 5 0 1.97 1.85 9 5 0 8.93 1.97 10 -5 0 1.52 1.50 10 -5 0 1.80 2.11 -10 -5 0 -0.35 1.62 10 -5 0 0.17 1.94 10 -5 0 -1.62 1.91 -10 -5 0 -1.68 1.04 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1.92 1 6 0 61.04 1.77 1 6 0 60.83 1.90 1 6 0 62.27 2.04 -1 6 0 61.80 2.25 -1 6 0 60.50 1.77 1 6 0 61.58 1.79 1 6 0 62.31 2.25 2 -6 0 3.14 0.76 2 -6 0 4.53 0.78 -2 -6 0 3.58 0.74 2 -6 0 3.93 0.78 -2 -6 0 5.93 0.92 -2 -6 0 4.72 0.93 2 -6 0 3.86 0.83 -2 -6 0 4.30 0.79 2 6 0 3.98 0.73 2 6 0 4.14 0.53 -2 6 0 4.15 0.72 -2 6 0 3.33 0.71 -2 6 0 3.89 0.90 -2 6 0 3.71 0.84 -2 6 0 5.48 0.68 3 -6 0 216.39 5.61 3 -6 0 214.57 5.37 -3 -6 0 215.10 5.48 3 -6 0 209.19 5.74 3 -6 0 216.00 5.36 3 -6 0 212.60 5.60 -3 -6 0 214.81 5.48 -3 -6 0 212.74 5.70 -3 -6 0 213.24 5.32 -3 -6 0 215.65 5.57 -3 6 0 212.18 5.31 -3 6 0 213.66 5.74 -3 6 0 215.81 5.86 -3 6 0 217.98 5.28 -3 6 0 210.76 5.78 -3 6 0 209.53 5.61 4 -6 0 31.93 1.72 4 -6 0 31.55 1.72 4 -6 0 32.82 1.88 -4 -6 0 28.77 1.88 4 -6 0 34.96 1.84 4 -6 0 31.32 1.96 -4 -6 0 30.66 1.92 4 -6 0 36.52 1.93 -4 -6 0 29.61 1.87 -4 -6 0 34.09 1.74 -4 6 0 31.27 1.48 -4 6 0 33.51 2.00 4 6 0 32.17 2.42 4 6 0 30.99 1.72 -4 6 0 34.11 2.09 -4 6 0 27.98 1.75 -4 6 0 41.89 2.42 -4 6 0 31.44 1.61 5 -6 0 70.32 2.84 5 -6 0 61.88 2.77 5 -6 0 64.84 2.54 -5 -6 0 63.25 2.39 5 -6 0 57.65 3.19 -5 -6 0 63.73 2.82 5 -6 0 61.90 2.87 5 -6 0 66.43 2.57 -5 -6 0 62.18 2.68 5 -6 0 64.62 2.57 -5 -6 0 66.30 2.81 -5 6 0 64.36 2.38 -5 6 0 63.42 2.97 -5 6 0 64.00 2.47 5 6 0 60.18 2.61 5 6 0 59.97 2.71 -5 6 0 66.16 2.69 -5 6 0 59.04 2.92 -6 -6 0 6.28 1.37 -6 -6 0 8.63 1.30 -6 -6 0 6.52 1.54 6 -6 0 5.63 1.37 6 -6 0 7.66 1.27 -6 -6 0 4.80 1.60 6 -6 0 7.05 1.34 6 -6 0 7.32 1.37 6 -6 0 7.61 1.20 6 -6 0 5.54 1.35 -6 6 0 6.19 1.48 6 6 0 6.43 1.40 -6 6 0 4.67 1.30 -6 6 0 12.47 3.13 -6 6 0 4.07 1.22 -6 6 0 7.43 1.22 -6 6 0 6.20 1.34 7 -6 0 19.51 2.62 -7 -6 0 17.83 2.37 7 -6 0 18.08 2.22 7 -6 0 15.09 1.89 7 -6 0 17.19 1.75 -7 -6 0 14.89 2.23 -7 -6 0 15.02 1.80 7 -6 0 15.80 2.14 7 -6 0 20.31 2.25 -7 6 0 12.80 1.98 7 6 0 16.54 1.04 -7 6 0 17.34 2.56 -7 6 0 19.96 2.31 -7 6 0 17.85 1.65 -7 6 0 13.59 2.02 7 6 0 15.79 1.13 -7 6 0 15.79 2.54 7 6 0 13.62 2.06 -8 -6 0 17.80 2.30 8 -6 0 18.37 2.70 -8 -6 0 16.52 1.98 8 -6 0 17.83 2.10 8 -6 0 19.58 2.02 8 -6 0 14.86 2.38 8 -6 0 18.24 2.60 -8 6 0 17.62 1.88 8 6 0 18.08 1.31 8 6 0 17.58 1.39 -8 6 0 20.42 2.66 -8 6 0 17.65 2.45 -8 6 0 20.75 3.13 -8 6 0 16.90 2.76 8 6 0 14.91 2.34 9 -6 0 6.64 2.00 -9 -6 0 6.80 1.75 9 -6 0 9.01 2.38 9 -6 0 14.29 3.16 9 -6 0 7.89 1.53 -9 -6 0 8.00 1.71 -9 6 0 4.21 1.50 9 6 0 5.60 1.38 -9 6 0 5.34 1.69 -9 6 0 5.57 2.41 -9 6 0 8.46 2.16 9 6 0 4.30 1.85 9 6 0 7.12 1.12 -10 -6 0 5.68 1.25 10 -6 0 7.71 2.32 -10 -6 0 7.94 2.47 10 -6 0 9.16 1.87 -10 -6 0 10.85 2.03 10 -6 0 8.47 2.40 -10 6 0 11.74 2.56 -10 6 0 12.83 2.61 10 6 0 8.56 2.37 -10 6 0 9.17 3.82 -10 6 0 19.20 5.71 10 6 0 9.01 1.46 10 6 0 9.66 1.53 -11 -6 0 3.27 1.39 11 -6 0 1.77 1.94 -11 -6 0 2.93 2.02 11 -6 0 3.31 2.39 11 -6 0 2.23 2.38 11 6 0 3.17 1.65 11 6 0 2.72 1.57 11 6 0 1.58 2.44 -11 6 0 1.07 2.53 -11 6 0 3.12 1.97 12 -6 0 7.41 3.21 12 -6 0 7.20 3.13 -12 -6 0 4.68 2.47 12 6 0 8.41 2.10 -12 6 0 4.12 2.49 12 6 0 0.46 2.92 -13 -6 0 29.42 4.85 13 -6 0 30.74 4.51 13 -6 0 37.51 5.79 13 6 0 22.18 3.38 -13 6 0 31.09 4.43 13 6 0 33.22 4.73 0 -7 0 0.02 0.79 0 -7 0 -0.18 0.57 0 -7 0 0.32 0.58 0 -7 0 0.70 0.52 0 7 0 -0.24 0.60 0 7 0 -0.02 0.49 0 7 0 0.27 0.54 0 7 0 -0.07 0.53 0 7 0 0.46 0.68 0 7 0 0.68 0.50 1 -7 0 74.74 2.61 1 -7 0 76.72 2.83 -1 -7 0 78.92 2.08 1 -7 0 78.43 2.41 -1 -7 0 78.75 2.16 -1 -7 0 79.82 2.48 -1 -7 0 76.50 2.86 -1 -7 0 78.72 2.40 1 -7 0 79.31 2.84 1 -7 0 80.40 2.52 1 7 0 78.21 2.51 1 7 0 76.61 2.22 1 7 0 79.88 2.71 -1 7 0 75.22 2.56 -1 7 0 74.62 2.74 1 7 0 80.86 2.28 -1 7 0 77.54 2.64 1 7 0 77.67 2.43 -1 7 0 80.11 2.39 -1 7 0 80.77 2.22 -2 -7 0 139.66 4.20 2 -7 0 138.45 4.12 2 -7 0 140.56 3.93 2 -7 0 145.12 4.14 2 -7 0 133.22 4.07 -2 -7 0 140.95 3.89 -2 -7 0 138.48 3.79 2 -7 0 141.23 4.15 -2 -7 0 141.86 4.08 2 -7 0 138.20 3.75 -2 7 0 136.62 3.68 -2 7 0 122.43 4.42 2 7 0 138.99 3.93 -2 7 0 137.39 4.08 -2 7 0 138.28 4.19 -2 7 0 138.99 4.06 -2 7 0 139.56 3.57 3 -7 0 3.29 0.83 -3 -7 0 3.78 0.97 -3 -7 0 2.51 0.93 3 -7 0 3.05 1.11 -3 -7 0 2.85 0.91 3 -7 0 3.08 0.95 3 -7 0 1.99 0.75 -3 -7 0 1.67 0.98 3 -7 0 2.55 0.73 3 -7 0 1.72 0.82 -3 7 0 2.04 0.61 3 7 0 2.15 0.78 3 7 0 2.25 0.96 -3 7 0 2.76 0.76 -3 7 0 3.87 1.19 -3 7 0 3.48 1.09 -3 7 0 2.13 0.94 4 -7 0 241.56 6.16 -4 -7 0 234.08 6.50 4 -7 0 244.80 6.69 -4 -7 0 236.42 6.24 -4 -7 0 238.96 6.40 4 -7 0 249.22 6.50 4 -7 0 243.57 6.40 -4 -7 0 239.28 6.31 4 -7 0 234.36 6.59 4 -7 0 237.20 6.44 -4 7 0 233.13 6.39 -4 7 0 241.39 6.68 -4 7 0 241.60 6.03 4 7 0 239.37 6.48 -4 7 0 235.52 6.73 -4 7 0 238.49 6.58 5 -7 0 7.13 1.52 5 -7 0 8.36 1.43 -5 -7 0 8.40 1.53 -5 -7 0 6.44 1.40 5 -7 0 7.87 1.50 5 -7 0 8.90 1.54 -5 -7 0 9.12 1.53 -5 -7 0 9.39 1.57 5 -7 0 8.15 1.24 5 -7 0 8.75 1.47 5 -7 0 10.22 1.36 -5 7 0 6.71 1.41 -5 7 0 10.20 1.32 -5 7 0 10.51 1.53 -5 7 0 7.72 1.55 5 7 0 10.18 1.45 -5 7 0 9.57 1.61 -5 7 0 9.31 1.58 5 7 0 9.16 1.38 6 -7 0 17.38 2.09 6 -7 0 13.11 1.95 6 -7 0 16.46 1.99 -6 -7 0 18.62 2.17 -6 -7 0 13.25 2.18 6 -7 0 15.77 1.92 6 -7 0 17.11 1.76 6 -7 0 17.10 2.43 -6 -7 0 17.49 1.85 -6 -7 0 17.69 2.25 -6 7 0 18.61 2.17 -6 7 0 16.89 2.42 -6 7 0 18.22 1.56 -6 7 0 15.19 2.00 6 7 0 18.07 1.93 -6 7 0 15.11 1.96 -6 7 0 17.78 2.52 -7 -7 0 8.36 1.59 7 -7 0 5.85 1.58 7 -7 0 4.43 1.67 -7 -7 0 3.88 2.03 7 -7 0 5.27 1.37 7 -7 0 11.43 3.44 7 -7 0 7.89 2.81 7 -7 0 8.39 1.52 -7 -7 0 5.07 1.75 -7 7 0 2.71 1.40 -7 7 0 6.66 1.71 -7 7 0 4.72 1.60 7 7 0 4.25 1.64 -7 7 0 8.74 2.18 -7 7 0 6.05 1.85 -7 7 0 5.06 1.32 8 -7 0 1.64 1.69 -8 -7 0 -0.58 1.50 8 -7 0 1.66 1.25 8 -7 0 -0.60 1.79 8 -7 0 3.34 2.34 -8 7 0 0.29 1.17 -8 7 0 2.37 1.81 8 7 0 -0.20 1.59 -8 7 0 -3.86 2.16 -8 7 0 0.41 1.82 8 7 0 1.70 0.87 -8 7 0 0.56 1.55 9 -7 0 23.46 3.65 9 -7 0 26.93 2.56 9 -7 0 27.46 3.29 -9 -7 0 23.72 2.52 -9 -7 0 21.55 1.62 -9 -7 0 27.15 2.96 -9 7 0 24.72 3.38 9 7 0 23.47 1.71 -9 7 0 25.39 2.53 -9 7 0 21.99 3.26 9 7 0 24.21 1.78 9 7 0 22.36 3.37 10 -7 0 7.90 2.41 -10 -7 0 9.30 1.36 10 -7 0 8.42 2.10 -10 -7 0 12.11 1.62 -10 -7 0 8.01 2.25 10 -7 0 4.40 2.47 10 7 0 4.99 2.38 10 7 0 10.55 1.47 10 7 0 7.64 1.43 -10 7 0 7.50 2.16 -10 7 0 4.92 2.47 11 -7 0 2.82 2.83 11 -7 0 -1.35 2.16 -11 -7 0 7.20 2.30 11 7 0 3.17 1.55 11 7 0 3.47 2.77 -11 7 0 1.66 1.97 11 7 0 2.76 1.69 -12 -7 0 35.39 3.91 12 -7 0 28.05 4.25 -12 7 0 23.97 3.92 12 7 0 29.72 3.11 12 7 0 29.81 4.84 0 -8 0 46.93 1.89 0 -8 0 48.85 1.90 0 -8 0 42.98 2.30 0 -8 0 44.90 1.75 0 8 0 46.81 1.88 0 8 0 46.59 2.21 0 8 0 47.59 1.67 0 8 0 45.81 1.85 0 8 0 50.51 1.94 0 8 0 52.21 2.12 1 -8 0 0.83 0.76 1 -8 0 0.74 0.86 -1 -8 0 0.65 0.74 -1 -8 0 1.61 0.99 -1 -8 0 1.19 0.76 -1 -8 0 1.55 0.59 1 -8 0 -0.46 0.85 1 -8 0 0.97 0.73 -1 -8 0 0.52 0.51 1 8 0 1.02 0.97 -1 8 0 0.15 0.78 1 8 0 0.24 0.53 -1 8 0 0.64 0.58 -1 8 0 0.68 0.55 -1 8 0 1.26 0.87 1 8 0 1.54 0.77 1 8 0 0.66 0.68 1 8 0 0.46 0.64 -1 8 0 1.14 0.76 -1 8 0 1.03 0.78 -2 -8 0 17.72 1.51 2 -8 0 16.06 1.13 -2 -8 0 14.03 1.38 2 -8 0 15.09 1.30 -2 -8 0 17.74 1.70 2 -8 0 15.40 1.53 -2 -8 0 16.64 1.88 2 -8 0 14.88 1.58 2 -8 0 15.94 1.41 2 -8 0 15.12 1.48 -2 -8 0 16.35 1.06 2 -8 0 15.20 1.74 -2 -8 0 15.57 1.11 -2 8 0 14.69 1.12 -2 8 0 18.29 1.66 -2 8 0 15.81 1.66 2 8 0 15.59 1.93 -2 8 0 15.77 1.45 -2 8 0 17.56 1.63 2 8 0 15.84 1.29 -3 -8 0 81.32 3.30 -3 -8 0 84.17 2.95 3 -8 0 82.66 2.79 3 -8 0 85.85 3.25 3 -8 0 80.40 3.12 3 -8 0 86.03 3.06 3 -8 0 83.06 2.77 -3 -8 0 82.02 3.02 3 -8 0 78.49 4.28 -3 -8 0 80.67 3.09 3 -8 0 80.35 3.09 3 -8 0 86.05 3.19 -3 8 0 82.25 3.23 3 8 0 83.37 2.39 3 8 0 80.51 2.26 -3 8 0 83.54 3.22 -3 8 0 82.50 3.16 -3 8 0 83.92 2.58 -3 8 0 84.74 3.34 3 8 0 77.08 2.93 4 -8 0 20.40 1.97 4 -8 0 20.21 1.76 4 -8 0 22.35 2.08 -4 -8 0 25.76 1.95 4 -8 0 20.96 2.10 -4 -8 0 23.85 2.03 4 -8 0 21.47 1.78 4 -8 0 19.82 1.82 -4 -8 0 23.10 1.96 -4 -8 0 21.56 2.19 -4 8 0 19.84 2.00 -4 8 0 25.62 2.23 4 8 0 23.18 1.71 -4 8 0 23.56 1.53 -4 8 0 23.03 1.57 -4 8 0 18.23 2.15 5 -8 0 170.96 5.45 5 -8 0 164.48 5.03 -5 -8 0 163.63 4.94 5 -8 0 163.98 5.35 5 -8 0 169.41 4.99 5 -8 0 159.45 5.40 -5 -8 0 163.94 4.80 5 -8 0 162.15 4.87 -5 -8 0 164.53 5.29 5 -8 0 173.44 5.25 -5 -8 0 161.29 5.19 -5 -8 0 161.19 4.71 -5 -8 0 164.41 5.13 5 -8 0 170.12 5.15 -5 8 0 170.85 5.60 -5 8 0 166.23 4.69 -5 8 0 163.26 5.37 5 8 0 161.56 5.18 -5 8 0 164.06 4.71 -5 8 0 158.90 5.12 -6 -8 0 -0.25 1.72 6 -8 0 2.05 1.45 6 -8 0 0.10 1.64 -6 -8 0 1.18 1.43 6 -8 0 2.26 1.82 -6 -8 0 1.51 1.51 6 -8 0 0.02 1.72 6 -8 0 1.25 1.07 6 -8 0 1.69 2.31 -6 8 0 2.00 1.43 6 8 0 1.32 1.32 -6 8 0 1.56 1.45 -6 8 0 -0.06 1.37 -6 8 0 1.22 0.92 6 8 0 2.71 1.29 -6 8 0 0.08 1.43 -6 8 0 0.40 1.62 7 -8 0 17.34 2.70 7 -8 0 22.54 2.23 7 -8 0 19.16 2.89 -7 -8 0 24.68 2.57 7 -8 0 26.98 2.71 7 -8 0 28.37 3.38 -7 -8 0 20.37 3.04 -7 8 0 36.00 4.24 -7 8 0 25.64 3.23 7 8 0 19.96 2.53 -7 8 0 23.28 2.01 -7 8 0 19.73 2.96 -7 8 0 22.61 3.16 8 -8 0 55.64 4.03 8 -8 0 51.00 3.69 8 -8 0 54.04 4.65 8 -8 0 55.44 3.15 -8 -8 0 53.74 3.45 -8 8 0 69.07 5.79 -8 8 0 53.17 4.52 -8 8 0 59.14 2.96 8 8 0 57.58 3.50 9 -8 0 8.26 3.05 9 -8 0 9.40 2.39 -9 -8 0 11.14 1.97 -9 -8 0 10.46 2.44 9 -8 0 8.63 2.07 9 -8 0 9.26 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9 18.42 1.66 -5 3 9 15.85 1.67 -5 3 9 17.89 1.25 5 3 -9 17.42 1.66 -4 -3 9 230.41 6.13 4 -3 -9 238.71 6.20 -4 -3 9 246.69 6.14 -4 -3 9 237.76 6.03 4 -3 -9 245.98 6.41 4 -3 -9 240.32 5.89 4 -3 -9 233.81 6.22 -4 -3 9 236.63 5.95 -4 -3 9 236.68 6.25 4 -3 -9 250.61 5.95 4 -3 -9 236.14 6.28 -4 3 9 245.00 5.73 -4 3 9 237.29 6.55 4 3 -9 235.03 6.25 -4 3 9 244.23 5.68 4 3 -9 238.62 6.15 4 3 -9 239.66 6.03 -4 3 9 236.58 6.28 4 3 -9 228.24 6.12 4 3 -9 239.93 5.73 -4 3 9 241.77 6.28 -4 3 9 284.55 7.67 -3 -3 9 104.49 3.13 -3 -3 9 99.01 2.84 3 -3 -9 97.68 3.14 3 -3 -9 99.61 3.10 3 -3 -9 105.72 2.98 3 -3 -9 100.25 3.07 -3 -3 9 98.76 2.96 -3 -3 9 102.58 3.05 -3 -3 9 94.78 3.03 3 3 -9 99.60 3.02 -3 3 9 99.46 3.14 -3 3 9 95.93 3.09 3 3 -9 96.73 3.07 -3 3 9 98.09 3.11 3 3 -9 86.73 3.02 3 3 -9 93.87 2.86 -3 3 9 99.57 3.12 3 3 -9 100.60 3.13 -3 3 9 97.37 2.51 3 3 -9 97.51 3.10 -2 -3 9 18.07 1.20 -2 -3 9 19.97 1.12 2 -3 -9 21.14 1.28 2 -3 -9 18.48 1.22 2 -3 -9 19.85 1.30 2 -3 -9 20.19 1.29 -2 -3 9 21.44 1.32 -2 -3 9 21.25 1.06 -2 -3 9 19.47 1.32 2 -3 -9 20.84 1.34 -2 -3 9 19.89 1.31 2 3 -9 20.17 1.27 -2 3 9 20.50 1.37 -2 3 9 19.66 1.33 2 3 -9 18.83 0.99 2 3 -9 19.36 1.27 -2 3 9 20.30 0.78 2 3 -9 21.53 1.42 2 3 -9 18.11 1.33 -2 3 9 20.39 1.26 2 3 -9 20.31 1.25 -2 3 9 19.58 1.35 -1 -3 9 208.13 5.44 1 -3 -9 213.35 5.43 1 -3 -9 209.13 5.28 -1 -3 9 218.37 5.46 -1 -3 9 208.50 5.45 -1 -3 9 210.96 5.26 1 -3 -9 218.67 5.37 -1 -3 9 216.85 5.04 1 -3 -9 213.40 5.40 1 -3 -9 220.40 5.50 -1 -3 9 205.81 5.51 -1 3 9 218.57 5.50 1 3 -9 215.14 5.55 1 3 -9 211.84 5.02 -1 3 9 209.64 5.30 -1 3 9 209.70 4.81 1 3 -9 213.45 5.58 1 3 -9 193.63 5.37 1 3 -9 214.74 5.41 -1 3 9 213.40 5.42 1 3 -9 208.89 5.46 -1 3 9 212.27 5.36 -1 3 9 207.85 5.36 1 3 -9 207.64 5.30 0 -3 9 0.37 0.41 0 -3 -9 -0.02 0.57 0 -3 -9 -0.12 0.39 0 -3 9 0.28 0.58 0 -3 -9 0.57 0.51 0 -3 9 0.98 0.64 0 -3 9 0.71 0.52 0 -3 -9 0.62 0.60 0 -3 -9 0.29 0.62 0 -3 9 0.63 0.72 0 3 -9 0.43 0.78 0 3 -9 0.16 0.54 0 3 9 0.22 0.36 0 3 9 0.41 0.44 0 3 -9 0.28 0.60 0 3 -9 0.16 0.50 0 3 -9 0.50 0.41 0 3 9 -0.23 0.50 0 3 9 0.34 0.41 0 3 -9 0.74 0.71 0 3 9 0.46 0.64 1 -3 9 12.14 0.82 1 -3 9 14.15 0.98 -1 -3 -9 11.81 1.08 1 -3 9 14.18 1.21 -1 -3 -9 14.31 0.92 1 -3 9 17.21 2.13 -1 -3 -9 13.50 0.97 -1 -3 -9 12.77 1.32 1 -3 9 12.39 1.08 1 -3 9 17.37 1.92 -1 3 -9 13.99 1.34 1 3 9 11.83 0.87 -1 3 -9 10.85 1.91 1 3 9 12.45 1.01 1 3 9 13.33 0.93 -1 3 -9 11.89 1.30 1 3 9 13.54 1.31 1 3 9 12.85 0.87 -1 3 -9 14.37 1.16 1 3 9 11.68 0.93 -1 3 -9 12.60 1.15 -1 3 -9 12.17 0.87 2 -3 9 107.71 3.54 -2 -3 -9 109.61 3.70 2 -3 9 101.26 3.46 -2 -3 -9 102.69 2.98 2 -3 9 105.91 3.44 2 -3 9 108.66 2.75 2 -3 9 106.33 3.38 -2 -3 -9 103.74 2.77 -2 -3 -9 105.42 3.42 2 -3 9 105.09 3.35 2 -3 9 101.82 2.79 -2 -3 -9 105.82 2.95 2 -3 9 106.01 3.37 2 3 9 101.33 3.49 2 3 9 105.82 2.94 -2 3 -9 99.69 2.98 -2 3 -9 101.57 3.41 -2 3 -9 106.92 3.20 2 3 9 107.32 2.99 -2 3 -9 105.46 3.49 2 3 9 101.58 3.01 2 3 9 106.31 2.81 -2 3 -9 100.59 3.40 2 3 9 107.78 2.99 3 -3 9 27.10 1.62 3 -3 9 28.45 1.15 -3 -3 -9 28.36 1.86 -3 -3 -9 27.96 1.13 -3 -3 -9 28.03 2.15 -3 -3 -9 27.26 1.30 3 -3 9 27.94 1.80 3 -3 9 33.42 2.08 3 -3 9 26.42 2.00 3 -3 9 28.88 1.79 -3 -3 -9 25.69 1.47 3 3 9 29.97 1.63 3 3 9 28.29 1.49 -3 3 -9 27.78 1.87 -3 3 -9 30.03 2.02 -3 3 -9 28.48 1.48 3 3 9 28.78 1.28 -3 3 -9 23.93 1.71 3 3 9 28.69 1.36 -3 3 -9 27.90 1.74 -3 3 -9 27.70 1.91 3 3 9 26.04 1.45 -4 -3 -9 48.46 2.48 -4 -3 -9 47.22 1.48 4 -3 9 48.28 1.44 4 -3 9 46.78 1.47 4 -3 9 49.64 2.33 -4 -3 -9 48.67 2.87 4 -3 9 49.27 2.39 -4 -3 -9 47.19 1.93 4 -3 9 47.59 2.42 4 3 9 48.51 2.12 4 3 9 44.95 2.17 -4 3 -9 45.46 2.62 -4 3 -9 45.27 2.33 4 3 9 47.61 1.77 -4 3 -9 45.72 2.50 -4 3 -9 49.84 2.49 4 3 9 46.05 1.85 -4 3 -9 48.93 2.37 -5 -3 -9 16.92 2.48 5 -3 9 22.76 0.93 5 -3 9 22.55 1.86 -5 -3 -9 22.49 1.55 -5 -3 -9 21.47 0.99 -5 -3 -9 22.27 1.38 -5 -3 -9 19.30 2.15 5 -3 9 22.03 1.73 -5 -3 -9 22.22 1.57 5 -3 9 19.89 2.27 5 -3 9 20.94 1.95 5 -3 9 20.28 1.98 -5 3 -9 20.76 2.19 5 3 9 23.41 1.82 5 3 9 21.56 1.49 -5 3 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3.85 9 3 9 41.90 3.61 -9 3 -9 46.17 3.90 -9 3 -9 45.96 3.84 10 -3 9 11.44 2.35 10 -3 9 12.63 2.89 10 -3 9 13.82 2.56 -10 -3 -9 10.44 2.48 -10 -3 -9 9.89 1.78 10 3 9 6.35 2.70 -10 3 -9 11.17 2.24 -10 3 -9 11.22 2.33 10 3 9 11.28 2.22 10 3 9 12.18 2.01 11 -3 9 1.16 2.96 11 -3 9 1.09 2.33 11 -3 9 5.02 2.82 -11 -3 -9 4.03 1.84 -11 -3 -9 2.61 2.24 11 3 9 -2.17 2.72 11 3 9 4.63 2.09 11 3 9 0.07 2.23 -11 3 -9 4.66 2.19 -11 3 -9 0.62 2.19 -12 -3 -9 35.78 4.42 12 -3 9 35.40 4.33 12 -3 9 32.57 5.28 12 -3 9 34.71 4.95 -12 3 -9 28.46 4.64 12 3 9 30.64 5.03 -12 3 -9 40.74 4.25 12 3 9 37.91 3.72 -13 -4 9 7.81 2.33 -13 -4 9 6.94 2.33 13 -4 -9 8.69 3.29 -13 -4 9 0.37 2.62 13 -4 -9 5.38 3.31 -13 4 9 8.83 2.94 13 4 -9 6.22 2.95 -13 4 9 6.15 3.29 13 4 -9 2.05 3.38 -13 4 9 7.62 2.55 12 -4 -9 7.37 2.90 -12 -4 9 2.29 1.90 -12 -4 9 0.05 2.14 12 -4 -9 0.89 2.66 -12 -4 9 3.99 1.70 -12 4 9 -2.27 1.95 -12 4 9 1.32 2.28 -12 4 9 0.63 2.38 12 4 -9 1.96 2.30 12 4 -9 2.81 2.81 11 -4 -9 10.47 2.56 -11 -4 9 15.08 2.60 -11 -4 9 12.02 2.10 -11 -4 9 17.75 2.44 11 -4 -9 18.17 3.00 -11 4 9 18.88 2.79 -11 4 9 19.44 3.21 11 4 -9 11.88 2.20 11 4 -9 12.04 2.81 -11 4 9 18.84 2.65 -10 -4 9 29.22 2.84 10 -4 -9 34.29 3.58 -10 -4 9 31.68 3.15 -10 -4 9 29.93 2.38 10 -4 -9 33.66 3.23 -10 -4 9 28.29 2.68 10 -4 -9 24.92 3.56 -10 4 9 27.18 2.95 -10 4 9 25.94 3.84 10 4 -9 27.68 2.48 -10 4 9 31.51 3.08 -10 4 9 30.77 3.08 10 4 -9 26.59 3.35 -10 4 9 32.15 2.63 9 -4 -9 2.82 1.07 9 -4 -9 2.11 1.79 -9 -4 9 2.05 1.68 9 -4 -9 1.94 1.61 -9 -4 9 5.52 1.67 9 -4 -9 1.05 1.67 -9 -4 9 5.17 1.59 9 -4 -9 3.89 1.13 9 4 -9 2.34 1.36 -9 4 9 3.11 1.53 9 4 -9 3.46 1.45 9 4 -9 5.30 1.75 -9 4 9 4.39 3.81 -9 4 9 -0.20 2.05 -9 4 9 2.84 1.33 -9 4 9 3.31 1.79 9 4 -9 3.67 1.80 8 -4 -9 91.27 2.95 -8 -4 9 88.77 3.91 8 -4 -9 93.96 4.02 8 -4 -9 94.11 2.91 -8 -4 9 92.26 3.35 8 -4 -9 84.83 4.09 8 -4 -9 89.87 3.89 8 -4 -9 84.26 4.32 -8 4 9 92.37 4.06 8 4 -9 89.18 3.40 8 4 -9 91.71 3.41 8 4 -9 90.66 3.77 -8 4 9 86.50 3.90 -8 4 9 85.45 3.60 -8 4 9 87.05 3.90 -8 4 9 91.67 3.29 7 -4 -9 7.55 1.40 7 -4 -9 8.68 1.24 -7 -4 9 11.36 1.80 7 -4 -9 7.83 1.33 7 -4 -9 17.50 3.02 7 -4 -9 10.31 1.59 -7 -4 9 10.15 1.37 -7 4 9 9.19 1.41 -7 4 9 8.91 1.59 7 4 -9 9.17 1.53 7 4 -9 12.45 2.01 -7 4 9 9.20 1.27 -7 4 9 11.53 1.73 7 4 -9 12.70 1.78 -7 4 9 8.40 1.47 7 4 -9 9.06 1.54 -7 4 9 8.13 1.56 6 -4 -9 35.08 2.22 6 -4 -9 34.95 1.65 -6 -4 9 36.19 1.94 -6 -4 9 35.11 1.88 6 -4 -9 32.96 1.72 6 -4 -9 32.83 2.29 -6 -4 9 35.20 2.11 -6 -4 9 36.67 2.33 6 -4 -9 34.24 2.20 -6 4 9 33.94 1.81 6 4 -9 38.02 2.10 -6 4 9 32.78 2.30 6 4 -9 35.20 1.28 6 4 -9 36.82 1.97 6 4 -9 34.42 1.86 6 4 -9 34.60 1.97 -6 4 9 36.04 1.64 6 4 -9 34.59 2.35 -6 4 9 38.52 2.37 -6 4 9 44.78 2.74 -6 4 9 35.82 2.32 5 -4 -9 151.94 4.10 -5 -4 9 143.96 4.63 5 -4 -9 153.54 4.15 -5 -4 9 153.35 4.63 5 -4 -9 148.00 4.57 -5 -4 9 154.27 4.27 5 -4 -9 142.21 4.50 -5 -4 9 154.18 4.18 -5 -4 9 160.99 4.25 5 -4 -9 150.96 4.52 5 -4 -9 136.75 5.21 -5 -4 9 147.23 4.31 5 4 -9 148.66 4.32 -5 4 9 156.21 4.70 5 4 -9 150.24 3.80 5 4 -9 147.75 4.57 5 4 -9 157.09 4.33 -5 4 9 152.67 4.58 -5 4 9 149.51 4.57 4 -4 -9 5.19 0.90 -4 -4 9 7.74 1.17 -4 -4 9 6.33 1.03 -4 -4 9 6.21 0.88 4 -4 -9 5.12 0.92 4 -4 -9 6.20 1.06 -4 -4 9 5.96 0.92 4 -4 -9 5.34 0.79 4 -4 -9 4.78 0.92 4 -4 -9 4.91 0.92 -4 -4 9 6.09 1.06 -4 4 9 7.42 1.26 -4 4 9 5.89 1.11 4 4 -9 8.00 1.21 4 4 -9 5.17 0.92 4 4 -9 6.16 1.02 -4 4 9 5.76 0.79 -4 4 9 5.46 1.04 -4 4 9 4.97 0.64 4 4 -9 4.33 0.82 -4 4 9 11.58 1.84 -3 -4 9 126.59 3.65 3 -4 -9 120.27 3.73 3 -4 -9 124.84 3.67 3 -4 -9 126.85 3.77 -3 -4 9 122.31 3.68 3 -4 -9 125.46 3.76 -3 -4 9 125.09 3.54 -3 -4 9 121.13 3.74 -3 -4 9 123.54 3.43 3 -4 -9 133.29 3.68 -3 -4 9 128.66 3.30 3 4 -9 122.41 3.70 3 4 -9 126.49 3.36 -3 4 9 124.09 2.94 3 4 -9 121.09 3.66 -3 4 9 120.92 3.72 -3 4 9 121.01 2.93 3 4 -9 124.53 3.47 3 4 -9 121.29 3.75 -3 4 9 122.54 3.76 -3 4 9 125.77 3.77 -3 4 9 129.93 3.83 -2 -4 9 84.03 2.86 -2 -4 9 87.66 2.37 -2 -4 9 88.22 2.88 -2 -4 9 91.98 2.88 2 -4 -9 84.74 2.79 2 -4 -9 89.39 2.87 2 -4 -9 88.69 2.79 -2 -4 9 82.98 2.69 2 -4 -9 86.33 2.83 2 -4 -9 84.77 2.88 2 4 -9 86.16 2.38 2 4 -9 82.69 2.86 -2 4 9 87.90 2.89 2 4 -9 90.29 2.82 -2 4 9 87.18 2.85 2 4 -9 86.23 2.86 2 4 -9 89.37 2.97 -2 4 9 87.05 2.80 -2 4 9 83.40 2.86 2 4 -9 89.48 2.79 -1 -4 9 35.86 1.70 -1 -4 9 33.51 1.71 -1 -4 9 34.31 1.59 -1 -4 9 33.23 1.48 -1 -4 9 33.09 1.20 1 -4 -9 33.40 1.63 -1 -4 9 32.99 1.69 1 -4 -9 33.72 1.56 1 -4 -9 32.03 1.60 1 -4 -9 35.29 1.76 -1 -4 9 33.23 1.71 1 -4 -9 34.61 1.54 -1 4 9 35.16 1.58 -1 4 9 33.64 1.57 1 4 -9 34.39 1.67 1 4 -9 35.10 1.72 1 4 -9 33.55 1.19 1 4 -9 33.06 1.76 -1 4 9 32.90 1.71 1 4 -9 34.36 1.86 1 4 -9 32.23 1.61 -1 4 9 35.39 1.67 0 -4 9 106.63 3.26 0 -4 9 105.08 3.11 0 -4 9 102.83 2.96 0 -4 -9 104.57 3.01 0 -4 9 104.09 3.28 0 -4 -9 103.00 2.99 0 -4 -9 103.91 3.30 0 -4 -9 104.61 3.04 0 4 -9 100.28 3.20 0 4 -9 102.12 2.64 0 4 9 104.27 2.54 0 4 9 105.09 2.97 0 4 9 99.33 3.21 0 4 9 104.23 3.06 0 4 -9 97.74 3.28 0 4 9 99.73 2.97 0 4 9 99.29 3.00 0 4 -9 104.53 3.30 0 4 -9 105.59 2.79 1 -4 9 33.45 1.77 -1 -4 -9 36.90 1.52 -1 -4 -9 35.51 1.89 1 -4 9 34.74 1.59 1 -4 9 35.02 1.81 1 -4 9 36.67 1.44 1 -4 9 35.40 1.81 -1 -4 -9 33.56 1.50 -1 -4 -9 35.32 1.51 -1 4 -9 37.08 1.76 -1 4 -9 37.90 1.53 1 4 9 34.77 1.28 -1 4 -9 34.10 1.91 1 4 9 34.47 1.51 1 4 9 34.21 1.42 1 4 9 34.14 1.89 -1 4 -9 32.40 1.85 -1 4 -9 35.45 1.30 -1 4 -9 36.73 2.04 -1 4 -9 34.25 1.82 1 4 9 35.12 1.48 1 4 9 35.05 1.51 2 -4 9 5.26 1.13 2 -4 9 7.91 1.64 -2 -4 -9 5.15 1.05 -2 -4 -9 5.44 0.78 -2 -4 -9 5.27 0.78 -2 -4 -9 5.61 0.80 -2 -4 -9 4.56 1.29 2 -4 9 5.28 1.05 2 -4 9 5.92 1.00 -2 4 -9 4.66 1.04 -2 4 -9 3.88 1.05 -2 4 -9 6.30 1.12 -2 4 -9 5.30 1.12 -2 4 -9 5.06 1.09 -2 4 -9 3.87 1.11 2 4 9 6.75 1.18 2 4 9 5.99 0.93 -2 4 -9 4.79 0.89 2 4 9 5.43 0.84 2 4 9 6.00 0.83 2 4 9 5.72 0.78 2 4 9 5.36 0.76 3 -4 9 31.55 1.89 3 -4 9 33.29 2.01 -3 -4 -9 33.43 2.36 3 -4 9 32.73 1.97 3 -4 9 33.14 1.36 -3 -4 -9 33.98 1.39 3 -4 9 28.90 2.14 3 -4 9 31.77 1.97 3 -4 9 32.72 1.43 -3 -4 -9 30.47 1.97 -3 -4 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5 -9 52.28 1.98 4 5 -9 50.86 2.15 4 5 -9 48.63 1.99 -4 5 9 50.66 2.37 -4 5 9 49.80 2.32 -4 5 9 51.64 1.57 -4 5 9 49.54 2.29 -3 -5 9 6.75 1.02 -3 -5 9 7.74 1.08 3 -5 -9 8.17 1.13 -3 -5 9 8.09 1.29 -3 -5 9 6.52 1.01 -3 -5 9 5.45 0.83 -3 -5 9 7.33 1.42 3 -5 -9 8.17 1.19 3 -5 -9 5.71 0.95 -3 -5 9 7.32 0.86 3 -5 -9 8.01 1.18 -3 5 9 7.12 1.20 3 5 -9 7.05 1.05 3 5 -9 5.71 0.84 -3 5 9 6.59 1.13 3 5 -9 7.16 1.09 3 5 -9 8.03 1.05 -3 5 9 8.03 1.16 3 5 -9 5.67 1.14 -3 5 9 5.92 0.99 3 5 -9 8.09 1.36 -3 5 9 7.23 1.11 2 -5 -9 14.84 1.21 -2 -5 9 13.50 1.51 -2 -5 9 12.62 1.26 -2 -5 9 12.74 0.80 2 -5 -9 13.51 1.40 -2 -5 9 13.51 1.37 2 -5 -9 11.21 1.29 -2 -5 9 12.48 1.16 2 -5 -9 11.19 1.23 -2 -5 9 12.86 1.30 2 -5 -9 14.28 1.39 2 5 -9 11.36 1.36 -2 5 9 12.73 1.25 2 5 -9 11.21 1.46 -2 5 9 10.23 1.32 -2 5 9 12.11 1.12 2 5 -9 12.62 0.81 2 5 -9 13.90 1.42 2 5 -9 13.65 1.50 -2 5 9 11.17 1.27 1 -5 -9 161.45 4.53 1 -5 -9 159.22 4.34 -1 -5 9 155.29 4.42 1 -5 -9 155.61 4.18 1 -5 -9 151.97 4.76 -1 -5 9 156.33 4.54 -1 -5 9 156.12 4.31 -1 -5 9 162.36 4.51 -1 -5 9 154.69 3.68 1 -5 -9 158.91 4.39 -1 -5 9 156.32 4.49 -1 5 9 152.05 4.42 1 5 -9 156.33 3.67 -1 5 9 159.88 4.27 -1 5 9 153.03 4.23 -1 5 9 151.96 4.38 1 5 -9 160.89 4.48 1 5 -9 156.37 4.55 1 5 -9 156.06 4.41 1 5 -9 149.77 4.49 0 -5 9 6.47 1.18 0 -5 9 10.28 1.34 0 -5 9 5.32 0.96 0 -5 9 6.88 1.09 0 -5 -9 7.28 1.03 0 -5 9 7.40 1.21 0 -5 -9 7.99 1.15 0 -5 -9 7.08 0.60 0 -5 -9 7.36 1.03 0 -5 -9 5.89 1.09 0 5 9 7.23 1.01 0 5 9 7.33 0.88 0 5 -9 7.38 0.58 0 5 9 6.71 1.12 0 5 9 7.00 0.97 0 5 -9 6.41 1.16 0 5 -9 10.03 1.42 0 5 -9 7.00 1.12 0 5 -9 8.59 1.38 1 -5 9 65.08 2.62 -1 -5 -9 67.79 2.67 -1 -5 -9 65.14 2.15 -1 -5 -9 68.15 2.10 -1 -5 -9 69.78 2.40 -1 -5 -9 68.21 2.19 1 -5 9 66.38 2.66 1 -5 9 65.69 2.25 1 -5 9 67.02 2.82 1 -5 9 69.85 2.45 -1 5 -9 65.60 2.74 1 5 9 66.02 2.62 -1 5 -9 68.62 2.09 1 5 9 68.89 2.24 1 5 9 64.35 2.31 -1 5 -9 65.01 2.78 -1 5 -9 67.29 2.65 1 5 9 69.31 2.15 -1 5 -9 68.39 2.84 -1 5 -9 67.59 1.92 1 5 9 67.39 2.17 -2 -5 -9 14.16 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3.06 -4 -5 -9 70.08 2.31 -4 5 -9 66.58 3.11 -4 5 -9 70.40 3.48 4 5 9 68.26 2.28 -4 5 -9 68.17 2.96 -4 5 -9 67.99 2.73 -4 5 -9 68.52 2.32 4 5 9 70.50 2.62 -4 5 -9 66.92 3.22 4 5 9 68.37 2.33 -4 5 -9 74.65 3.07 4 5 9 68.55 2.83 5 -5 9 5.31 0.87 -5 -5 -9 5.47 0.83 -5 -5 -9 4.40 1.53 5 -5 9 5.62 1.45 5 -5 9 5.00 1.21 -5 -5 -9 5.10 0.99 5 -5 9 5.23 1.52 5 -5 9 6.93 1.35 -5 -5 -9 4.96 0.92 -5 -5 -9 4.22 1.67 5 -5 9 2.47 1.74 5 5 9 4.78 0.93 -5 5 -9 2.00 1.18 -5 5 -9 4.18 1.17 -5 5 -9 2.99 1.37 5 5 9 6.64 1.21 -5 5 -9 5.89 0.90 5 5 9 6.35 1.28 -5 5 -9 3.78 1.77 -5 5 -9 3.62 1.55 6 -5 9 4.96 1.66 6 -5 9 2.60 1.27 -6 -5 -9 3.12 0.79 6 -5 9 2.49 2.45 -6 -5 -9 6.03 2.22 -6 -5 -9 3.47 1.03 6 -5 9 4.13 0.89 6 5 9 2.53 0.86 -6 5 -9 0.79 1.54 -6 5 -9 1.97 1.91 -6 5 -9 1.96 0.83 -6 5 -9 1.00 1.59 6 5 9 3.69 0.99 6 5 9 1.09 1.22 -6 5 -9 1.44 1.29 -6 5 -9 3.15 1.85 -7 -5 -9 69.68 3.52 7 -5 9 75.65 2.46 -7 -5 -9 74.76 2.74 7 -5 9 77.80 3.99 7 -5 9 73.62 3.44 7 -5 9 70.66 3.90 7 5 9 75.03 3.35 -7 5 -9 74.79 3.81 -7 5 -9 74.12 3.41 -7 5 -9 72.13 4.29 7 5 9 72.90 2.81 8 -5 9 2.90 1.53 -8 -5 -9 2.24 1.41 -8 -5 -9 0.34 1.54 -8 -5 -9 1.27 1.22 8 -5 9 -1.03 3.05 8 -5 9 1.81 1.75 8 -5 9 -0.42 1.95 -8 -5 -9 -0.48 1.31 -8 5 -9 -0.98 2.32 8 5 9 1.24 1.28 8 5 9 1.27 1.14 -8 5 -9 0.11 1.58 8 5 9 1.31 1.49 -8 5 -9 2.92 1.50 -9 -5 -9 21.07 3.11 -9 -5 -9 25.69 2.87 9 -5 9 20.28 2.85 -9 -5 -9 22.57 2.06 9 -5 9 22.58 3.08 9 5 9 21.76 2.59 9 5 9 21.49 2.78 -9 5 -9 20.52 2.76 9 5 9 24.38 2.18 -9 5 -9 20.89 3.32 10 -5 9 20.92 3.57 10 -5 9 19.63 3.35 10 -5 9 17.31 3.13 -10 -5 -9 17.38 2.29 -10 -5 -9 18.50 2.79 -10 -5 -9 17.01 2.91 10 5 9 18.81 2.46 10 5 9 16.13 2.60 -10 5 -9 15.97 2.94 10 5 9 11.89 2.90 -10 5 -9 21.14 3.12 -11 -5 -9 -0.55 2.61 -11 -5 -9 1.13 1.64 -11 -5 -9 2.05 2.61 11 -5 9 -1.62 2.37 11 -5 9 1.12 2.80 11 -5 9 -5.92 3.11 11 5 9 -0.20 2.58 -11 5 -9 4.37 2.44 11 5 9 -0.36 3.07 11 5 9 1.83 2.48 -11 5 -9 -1.25 2.36 -12 -5 -9 11.35 3.11 12 -5 9 12.40 3.71 12 -5 9 18.91 3.74 12 -5 9 8.73 3.33 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-3 27 3.24 2.68 -2 3 27 9.25 2.75 -2 3 27 7.68 2.89 2 3 -27 10.52 3.06 -2 3 27 9.57 2.74 2 3 -27 12.48 2.89 1 -3 -27 8.80 3.16 1 -3 -27 10.08 2.94 -1 -3 27 7.29 2.78 1 3 -27 -0.38 2.97 1 3 -27 2.01 2.65 -1 3 27 7.60 2.72 -1 3 27 3.34 2.72 0 -3 -27 21.23 3.41 0 -3 27 29.82 4.26 0 -3 -27 13.66 3.43 0 3 -27 31.62 3.97 0 3 27 17.89 3.14 0 3 -27 21.59 3.85 0 3 27 16.57 2.95 0 3 -27 27.50 4.33 1 -3 27 -0.14 2.77 -1 -3 -27 5.80 2.52 -1 -3 -27 8.34 2.89 1 3 27 -1.13 2.68 -1 3 -27 -2.02 2.57 -1 3 -27 -1.63 3.28 1 3 27 3.60 2.67 -1 3 -27 1.73 3.33 -5 -4 27 39.42 4.06 5 -4 -27 34.12 4.71 5 -4 -27 23.86 4.37 -5 4 27 39.87 4.14 5 4 -27 28.51 4.48 5 4 -27 37.67 4.69 -5 4 27 29.98 4.32 -4 -4 27 16.56 2.83 4 -4 -27 11.33 3.36 4 -4 -27 11.38 3.18 -4 -4 27 9.95 2.85 4 4 -27 7.52 3.17 4 4 -27 16.24 3.22 -4 4 27 15.13 3.11 -4 4 27 13.16 3.19 -4 4 27 9.51 2.72 -3 -4 27 -4.27 2.41 -3 -4 27 -0.76 2.35 3 -4 -27 1.97 2.89 3 -4 -27 -5.31 2.59 3 4 -27 -1.74 2.69 -3 4 27 -3.28 2.54 -3 4 27 -6.62 2.72 3 4 -27 -3.76 2.76 -3 4 27 1.31 2.70 2 -4 -27 10.34 2.99 2 -4 -27 7.48 3.13 -2 -4 27 15.31 2.98 -2 -4 27 18.36 2.64 -2 4 27 7.97 2.71 2 4 -27 13.93 3.19 2 4 -27 18.87 3.11 -2 4 27 13.25 2.93 -2 4 27 10.01 3.00 1 -4 -27 31.35 4.40 -1 -4 27 19.32 3.30 1 -4 -27 25.91 4.34 1 4 -27 21.27 3.39 1 4 -27 23.82 3.30 -1 4 27 26.01 4.13 -1 4 27 23.95 3.90 0 -4 -27 12.90 3.41 0 -4 27 15.26 3.25 0 -4 -27 15.79 3.37 0 4 27 12.75 2.91 0 4 -27 17.01 3.19 0 4 27 10.40 2.92 0 4 -27 16.74 3.26 -1 -4 -27 17.44 3.11 -1 -4 -27 10.94 3.02 1 -4 27 11.12 3.30 -1 4 -27 24.63 4.15 1 4 27 18.01 3.67 1 4 27 15.59 2.76 -1 4 -27 16.64 3.12 -4 -5 27 -1.38 2.54 4 -5 -27 2.71 3.03 4 -5 -27 3.03 3.03 -4 -5 27 0.47 2.51 -4 5 27 2.54 2.83 4 5 -27 -3.43 3.02 -4 5 27 1.37 2.57 -4 5 27 3.05 2.71 -3 -5 27 26.19 4.03 -3 -5 27 18.39 3.05 3 -5 -27 15.36 3.33 3 -5 -27 15.49 3.52 -3 5 27 17.63 3.27 3 5 -27 17.47 3.39 -3 5 27 27.16 4.07 -3 5 27 25.89 4.32 2 -5 -27 5.97 3.05 -2 -5 27 -3.29 2.67 -2 -5 27 0.67 2.31 2 -5 -27 -0.01 2.97 -2 5 27 4.24 2.39 -2 5 27 3.13 2.63 2 5 -27 0.19 2.75 -2 5 27 -3.35 2.63 1 -5 -27 7.18 2.96 -1 -5 27 10.32 2.97 1 -5 -27 6.99 2.81 -1 5 27 -0.40 2.99 1 5 -27 12.35 3.05 -1 5 27 7.11 2.62 0 -5 -27 31.87 4.41 0 -5 -27 32.61 5.40 0 -5 27 36.53 4.69 0 5 27 47.47 4.73 0 5 -27 35.49 4.52 -5 0 28 3.94 2.75 5 0 -28 2.02 3.08 -5 0 28 3.14 3.06 4 0 -28 9.62 3.28 -4 0 28 14.57 3.01 -4 0 28 15.40 3.05 3 0 -28 44.50 5.45 -3 0 28 35.21 4.22 3 0 -28 42.80 4.64 -3 0 28 43.13 4.22 -2 0 28 1.84 2.70 2 0 -28 4.10 3.40 2 0 -28 2.66 2.88 1 0 -28 2.99 3.25 1 0 -28 0.68 2.76 -1 0 28 -0.06 2.72 0 0 -28 3.64 3.11 0 0 28 1.39 2.87 0 0 28 5.66 2.84 0 0 -28 6.94 2.57 0 0 -28 1.81 2.85 5 -1 -28 31.79 4.70 -5 -1 28 25.40 4.34 -5 1 28 41.71 4.18 5 1 -28 26.76 4.36 5 1 -28 28.71 4.06 -5 1 28 36.29 4.50 -4 -1 28 28.33 4.06 4 -1 -28 14.00 4.39 4 -1 -28 22.31 3.61 -4 -1 28 30.81 4.16 4 1 -28 26.14 4.39 4 1 -28 17.05 3.45 -4 1 28 23.36 3.25 -4 1 28 16.96 3.16 3 -1 -28 0.41 2.98 3 -1 -28 1.41 3.04 -3 -1 28 4.08 2.67 -3 -1 28 2.49 2.70 -3 1 28 0.68 2.59 -3 1 28 4.55 2.71 3 1 -28 4.41 2.72 3 1 -28 5.53 2.87 -2 -1 28 8.86 2.96 2 -1 -28 15.39 3.52 2 -1 -28 13.00 3.19 -2 1 28 11.76 2.96 2 1 -28 9.28 3.11 2 1 -28 8.24 2.71 2 1 -28 13.05 3.38 1 -1 -28 -0.89 3.14 -1 -1 28 6.16 2.77 1 -1 -28 -0.28 2.81 1 1 -28 5.36 3.02 1 1 -28 -3.25 3.29 1 1 -28 0.74 2.56 -1 1 28 1.86 2.63 -1 1 28 -3.81 2.66 0 -1 -28 -0.49 3.24 0 -1 -28 8.03 2.92 0 -1 28 2.95 2.79 0 1 -28 2.29 3.26 0 1 -28 5.21 2.71 0 1 28 5.65 2.93 0 1 28 -4.26 2.53 0 1 -28 -2.27 3.08 4 -2 -28 6.81 3.17 4 -2 -28 15.67 3.52 -4 -2 28 10.09 2.79 -4 -2 28 10.22 2.83 4 2 -28 6.07 3.15 4 2 -28 8.79 2.89 -4 2 28 7.40 2.92 -4 2 28 10.54 2.86 -3 -2 28 32.97 4.05 3 -2 -28 33.66 4.52 3 -2 -28 24.08 4.19 -3 -2 28 22.18 3.17 3 2 -28 23.40 3.68 3 2 -28 32.08 4.28 -3 2 28 25.46 4.15 -3 2 28 25.66 4.25 -2 -2 28 4.30 2.67 2 -2 -28 1.03 3.17 2 -2 -28 4.19 3.43 -2 2 28 4.25 2.74 2 2 -28 9.11 2.77 2 2 -28 0.22 2.96 -2 2 28 5.39 2.82 1 -2 -28 6.71 3.07 1 -2 -28 3.02 2.81 -1 -2 28 7.84 2.88 1 2 -28 8.20 2.80 1 2 -28 9.37 6.91 -1 2 28 5.61 2.91 1 2 -28 -0.45 2.99 -1 2 28 4.75 2.86 0 -2 -28 3.03 2.95 0 -2 28 1.06 2.87 0 -2 -28 8.16 2.88 0 2 -28 3.48 2.80 0 2 -28 0.83 3.37 0 2 28 -0.01 2.75 0 2 28 1.29 2.73 0 2 -28 -0.28 3.08 4 -3 -28 4.64 3.11 -4 -3 28 1.54 2.73 4 -3 -28 -3.59 3.44 -4 -3 28 3.05 2.73 4 3 -28 2.50 3.08 4 3 -28 4.29 3.43 -4 3 28 -2.83 2.84 -4 3 28 -0.46 2.76 3 -3 -28 13.52 3.63 -3 -3 28 4.70 2.76 3 -3 -28 7.13 3.14 -3 -3 28 4.91 2.70 -3 3 28 10.51 3.00 3 3 -28 4.60 2.95 -3 3 28 5.14 2.94 3 3 -28 1.72 3.29 -3 3 28 9.24 2.90 2 -3 -28 5.98 3.24 2 -3 -28 3.23 3.12 -2 -3 28 5.56 2.80 2 3 -28 8.65 2.96 -2 3 28 4.00 2.91 -2 3 28 8.69 3.16 2 3 -28 5.83 3.09 1 -3 -28 9.85 3.29 -1 -3 28 6.31 3.04 1 -3 -28 5.23 2.98 1 3 -28 3.23 3.20 1 3 -28 4.40 2.77 -1 3 28 6.24 3.00 -1 3 28 4.63 3.05 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 9138 _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received' #===END data_be372 _audit_creation_date 2016-06-21 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; # end Validation Reply Form _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C16 H39 B11 O4 P2 Ru' _chemical_formula_sum 'C16 H39 B11 O4 P2 Ru' _chemical_formula_weight 577.39 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 '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 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.2907(5) _cell_length_b 14.0608(7) _cell_length_c 20.6883(12) _cell_angle_alpha 90 _cell_angle_beta 94.379(2) _cell_angle_gamma 90 _cell_volume 2694.7(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9200 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 32.59 _cell_measurement_theta_min 2.45 _shelx_estimated_absorpt_T_max 0.906 _shelx_estimated_absorpt_T_min 0.834 _exptl_absorpt_coefficient_mu 0.723 _exptl_absorpt_correction_T_max 0.3605 _exptl_absorpt_correction_T_min 0.3149 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0976 before and 0.0395 after correction. The Ratio of minimum to maximum transmission is 0.8735. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.423 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description prism _exptl_crystal_F_000 1184 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_unetI/netI 0.0119 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 171375 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 32.644 _diffrn_reflns_theta_max 32.644 _diffrn_reflns_theta_min 2.340 _diffrn_ambient_temperature 100(2) _diffrn_detector 'Bruker PHOTON-100 area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 8927 _reflns_number_total 9848 _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 'Bruker APEXII v2014.9-0 (Bruker, 2014)' _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 'XT (Sheldrick, 2015)' _refine_diff_density_max 0.484 _refine_diff_density_min -0.644 _refine_diff_density_rms 0.055 _refine_ls_extinction_coef 0.00307(13) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 360 _refine_ls_number_reflns 9848 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0198 _refine_ls_R_factor_gt 0.0161 _refine_ls_restrained_S_all 1.075 _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^)+(0.0191P)^2^+0.8391P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0405 _refine_ls_wR_factor_ref 0.0415 _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 Ternary CH refined with riding coordinates: C11(H11), C14(H14), C21(H21), C24(H24) 2.b Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B, H16C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A, H26B,H26C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _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 Ru1 Ru 0.77787(2) 0.34232(2) 0.42967(2) 0.00851(2) Uani 1 1 d . . . . . P1 P 0.69014(2) 0.40467(2) 0.32864(2) 0.01030(4) Uani 1 1 d . . . . . P2 P 0.78327(2) 0.22893(2) 0.51319(2) 0.01122(4) Uani 1 1 d . . . . . O1 O 0.56801(7) 0.32947(4) 0.29408(3) 0.01218(10) Uani 1 1 d . . . . . O2 O 0.66876(7) 0.14157(4) 0.49060(3) 0.01350(11) Uani 1 1 d . . . . . O3 O 1.07943(7) 0.43664(5) 0.44852(4) 0.02416(14) Uani 1 1 d . . . . . O4 O 0.64358(8) 0.49258(6) 0.51019(4) 0.02977(18) Uani 1 1 d . . . . . C1 C 0.51052(8) 0.26281(6) 0.33523(4) 0.01093(13) Uani 1 1 d . . . . . C2 C 0.56399(9) 0.16265(6) 0.44040(4) 0.01201(13) Uani 1 1 d . . . . . C3 C 0.97089(9) 0.39931(6) 0.44070(4) 0.01390(14) Uani 1 1 d . . . . . C4 C 0.69347(9) 0.43644(6) 0.47904(4) 0.01570(15) Uani 1 1 d . . . . . C11 C 0.80564(9) 0.42544(6) 0.26049(4) 0.01426(14) Uani 1 1 d . . . . . H11 H 0.7909 0.4933 0.2471 0.017 Uiso 1 1 calc R . . . . C12 C 0.75982(12) 0.36485(8) 0.20103(4) 0.02298(19) Uani 1 1 d . . . . . H12A H 0.7719 0.2974 0.2120 0.034 Uiso 1 1 calc GR . . . . H12B H 0.8199 0.3809 0.1656 0.034 Uiso 1 1 calc GR . . . . H12C H 0.6583 0.3775 0.1874 0.034 Uiso 1 1 calc GR . . . . C13 C 0.96658(10) 0.41415(7) 0.28076(5) 0.01981(17) Uani 1 1 d . . . . . H13A H 0.9941 0.4582 0.3163 0.030 Uiso 1 1 calc GR . . . . H13B H 1.0229 0.4283 0.2438 0.030 Uiso 1 1 calc GR . . . . H13C H 0.9859 0.3487 0.2952 0.030 Uiso 1 1 calc GR . . . . C14 C 0.58589(9) 0.51537(6) 0.33274(4) 0.01525(15) Uani 1 1 d . . . . . H14 H 0.5199 0.5076 0.3683 0.018 Uiso 1 1 calc R . . . . C15 C 0.49125(10) 0.53595(7) 0.27040(5) 0.02091(17) Uani 1 1 d . . . . . H15A H 0.5523 0.5416 0.2340 0.031 Uiso 1 1 calc GR . . . . H15B H 0.4385 0.5956 0.2753 0.031 Uiso 1 1 calc GR . . . . H15C H 0.4224 0.4838 0.2620 0.031 Uiso 1 1 calc GR . . . . C16 C 0.68826(11) 0.59819(6) 0.35187(5) 0.02290(18) Uani 1 1 d . . . . . H16A H 0.7503 0.5807 0.3905 0.034 Uiso 1 1 calc GR . . . . H16B H 0.6316 0.6546 0.3613 0.034 Uiso 1 1 calc GR . . . . H16C H 0.7482 0.6121 0.3161 0.034 Uiso 1 1 calc GR . . . . C21 C 0.94816(9) 0.15806(6) 0.52816(4) 0.01583(15) Uani 1 1 d . . . . . H21 H 0.9712 0.1337 0.4847 0.019 Uiso 1 1 calc R . . . . C22 C 0.93339(12) 0.06958(7) 0.57027(6) 0.0274(2) Uani 1 1 d . . . . . H22A H 0.9210 0.0890 0.6150 0.041 Uiso 1 1 calc GR . . . . H22B H 1.0205 0.0305 0.5692 0.041 Uiso 1 1 calc GR . . . . H22C H 0.8492 0.0326 0.5535 0.041 Uiso 1 1 calc GR . . . . C23 C 1.07916(10) 0.21785(7) 0.55285(5) 0.02026(17) Uani 1 1 d . . . . . H23A H 1.0835 0.2755 0.5265 0.030 Uiso 1 1 calc GR . . . . H23B H 1.1676 0.1807 0.5497 0.030 Uiso 1 1 calc GR . . . . H23C H 1.0701 0.2355 0.5982 0.030 Uiso 1 1 calc GR . . . . C24 C 0.71251(10) 0.26978(7) 0.58935(4) 0.01702(16) Uani 1 1 d . . . . . H24 H 0.6270 0.3103 0.5759 0.020 Uiso 1 1 calc R . . . . C25 C 0.65552(14) 0.19194(8) 0.63232(5) 0.0297(2) Uani 1 1 d . . . . . H25A H 0.5939 0.1483 0.6056 0.044 Uiso 1 1 calc GR . . . . H25B H 0.5992 0.2210 0.6653 0.044 Uiso 1 1 calc GR . . . . H25C H 0.7369 0.1567 0.6536 0.044 Uiso 1 1 calc GR . . . . C26 C 0.81923(12) 0.33593(8) 0.62751(5) 0.0249(2) Uani 1 1 d . . . . . H26A H 0.8953 0.2979 0.6505 0.037 Uiso 1 1 calc GR . . . . H26B H 0.7681 0.3727 0.6589 0.037 Uiso 1 1 calc GR . . . . H26C H 0.8625 0.3795 0.5975 0.037 Uiso 1 1 calc GR . . . . B1 B 0.57195(9) 0.27538(6) 0.41348(4) 0.01075(14) Uani 1 1 d . . . . . B2 B 0.63110(10) 0.17776(6) 0.36557(4) 0.01144(15) Uani 1 1 d . . . . . B3 B 0.42567(10) 0.23785(7) 0.45822(5) 0.01439(16) Uani 1 1 d . . . . . H3 H 0.4223(14) 0.2606(9) 0.5065(6) 0.021(3) Uiso 1 1 d . . . . . B4 B 0.38955(10) 0.30508(7) 0.38742(5) 0.01386(16) Uani 1 1 d . . . . . H4 H 0.3584(14) 0.3773(9) 0.3826(6) 0.021(3) Uiso 1 1 d . . . . . B5 B 0.51971(11) 0.07932(7) 0.38170(5) 0.01481(16) Uani 1 1 d . . . . . H5 H 0.5682(14) 0.0096(9) 0.3849(6) 0.023(3) Uiso 1 1 d . . . . . B6 B 0.39479(11) 0.11529(7) 0.43894(5) 0.01648(17) Uani 1 1 d . . . . . H6 H 0.3686(14) 0.0668(10) 0.4757(6) 0.026(3) Uiso 1 1 d . . . . . B7 B 0.28025(10) 0.20522(8) 0.40201(5) 0.01675(17) Uani 1 1 d . . . . . H7 H 0.1704(15) 0.2136(10) 0.4119(7) 0.030(4) Uiso 1 1 d . . . . . B8 B 0.33601(10) 0.22546(7) 0.32250(5) 0.01477(16) Uani 1 1 d . . . . . H8 H 0.2717(13) 0.2492(9) 0.2817(6) 0.019(3) Uiso 1 1 d . . . . . B9 B 0.48363(10) 0.14739(7) 0.31004(5) 0.01363(16) Uani 1 1 d . . . . . H9 H 0.5048(13) 0.1283(9) 0.2623(6) 0.018(3) Uiso 1 1 d . . . . . B10 B 0.33857(11) 0.10770(7) 0.35463(5) 0.01661(17) Uani 1 1 d . . . . . H10 H 0.2667(14) 0.0563(9) 0.3359(6) 0.023(3) Uiso 1 1 d . . . . . B11 B 0.80837(10) 0.18648(7) 0.35567(5) 0.01317(15) Uani 1 1 d . . . . . H11A H 0.8729(14) 0.2543(9) 0.3873(6) 0.024(3) Uiso 1 1 d . . . . . H11B H 0.8336(15) 0.2028(10) 0.3063(6) 0.028(3) Uiso 1 1 d . . . . . H11C H 0.8756(15) 0.1273(10) 0.3784(7) 0.027(3) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.00794(3) 0.00910(3) 0.00848(3) -0.00141(2) 0.00056(2) -0.00150(2) P1 0.01114(9) 0.00943(8) 0.01032(8) 0.00006(6) 0.00069(7) -0.00072(6) P2 0.01135(9) 0.01379(9) 0.00830(8) 0.00022(7) -0.00074(7) -0.00379(7) O1 0.0136(3) 0.0124(2) 0.0102(2) 0.00088(19) -0.0009(2) -0.0030(2) O2 0.0143(3) 0.0141(3) 0.0115(3) 0.0020(2) -0.0034(2) -0.0052(2) O3 0.0158(3) 0.0270(4) 0.0295(4) -0.0032(3) 0.0010(3) -0.0085(3) O4 0.0140(3) 0.0378(4) 0.0370(4) -0.0249(3) -0.0011(3) 0.0034(3) C1 0.0114(3) 0.0115(3) 0.0097(3) -0.0008(2) -0.0006(2) -0.0015(2) C2 0.0125(3) 0.0133(3) 0.0099(3) 0.0003(3) -0.0010(3) -0.0038(3) C3 0.0138(3) 0.0140(3) 0.0140(3) -0.0011(3) 0.0016(3) -0.0010(3) C4 0.0092(3) 0.0194(4) 0.0182(4) -0.0066(3) -0.0014(3) -0.0018(3) C11 0.0163(4) 0.0141(3) 0.0127(3) 0.0012(3) 0.0033(3) -0.0020(3) C12 0.0297(5) 0.0275(5) 0.0124(4) -0.0032(3) 0.0053(3) -0.0087(4) C13 0.0157(4) 0.0261(4) 0.0182(4) 0.0037(3) 0.0051(3) -0.0009(3) C14 0.0166(4) 0.0120(3) 0.0173(4) 0.0006(3) 0.0016(3) 0.0017(3) C15 0.0208(4) 0.0196(4) 0.0219(4) 0.0058(3) -0.0010(3) 0.0049(3) C16 0.0275(5) 0.0111(4) 0.0298(5) -0.0017(3) 0.0004(4) -0.0009(3) C21 0.0144(4) 0.0175(4) 0.0150(4) 0.0026(3) -0.0031(3) -0.0010(3) C22 0.0231(5) 0.0221(4) 0.0354(6) 0.0130(4) -0.0077(4) -0.0042(4) C23 0.0142(4) 0.0249(4) 0.0209(4) 0.0060(3) -0.0040(3) -0.0040(3) C24 0.0184(4) 0.0225(4) 0.0103(3) -0.0019(3) 0.0025(3) -0.0068(3) C25 0.0423(6) 0.0311(5) 0.0171(4) 0.0004(4) 0.0117(4) -0.0128(5) C26 0.0255(5) 0.0342(5) 0.0153(4) -0.0097(4) 0.0029(3) -0.0110(4) B1 0.0106(3) 0.0120(3) 0.0096(3) -0.0013(3) 0.0004(3) -0.0015(3) B2 0.0139(4) 0.0103(3) 0.0098(3) -0.0012(3) -0.0005(3) -0.0011(3) B3 0.0113(4) 0.0194(4) 0.0126(4) -0.0016(3) 0.0016(3) -0.0042(3) B4 0.0106(4) 0.0170(4) 0.0139(4) -0.0023(3) 0.0007(3) -0.0007(3) B5 0.0179(4) 0.0127(4) 0.0133(4) -0.0008(3) -0.0024(3) -0.0048(3) B6 0.0152(4) 0.0196(4) 0.0143(4) 0.0011(3) -0.0009(3) -0.0079(3) B7 0.0115(4) 0.0225(4) 0.0161(4) -0.0012(3) 0.0002(3) -0.0049(3) B8 0.0123(4) 0.0172(4) 0.0142(4) -0.0009(3) -0.0024(3) -0.0033(3) B9 0.0154(4) 0.0129(4) 0.0121(4) -0.0019(3) -0.0020(3) -0.0029(3) B10 0.0164(4) 0.0174(4) 0.0154(4) -0.0002(3) -0.0028(3) -0.0067(3) B11 0.0144(4) 0.0125(4) 0.0126(4) -0.0020(3) 0.0011(3) 0.0003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 P1 2.3540(2) . ? Ru1 P2 2.3487(2) . ? Ru1 C3 1.9615(8) . ? Ru1 C4 1.8794(9) . ? Ru1 B1 2.1354(9) . ? Ru1 H11A 1.788(13) . ? P1 O1 1.6712(6) . ? P1 C11 1.8590(8) . ? P1 C14 1.8386(9) . ? P2 O2 1.6683(6) . ? P2 C21 1.8340(9) . ? P2 C24 1.8447(9) . ? O1 C1 1.3992(10) . ? O2 C2 1.3998(10) . ? O3 C3 1.1373(11) . ? O4 C4 1.1396(11) . ? C1 B1 1.6842(12) . ? C1 B2 1.7239(12) . ? C1 B4 1.7228(12) . ? C1 B8 1.7055(12) . ? C1 B9 1.7170(12) . ? C2 B1 1.6836(12) . ? C2 B2 1.7257(12) . ? C2 B3 1.7256(13) . ? C2 B5 1.7147(12) . ? C2 B6 1.7054(12) . ? C11 H11 1.0000 . ? C11 C12 1.5298(13) . ? C11 C13 1.5300(13) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14 1.0000 . ? C14 C15 1.5320(13) . ? C14 C16 1.5362(13) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C21 H21 1.0000 . ? C21 C22 1.5310(13) . ? C21 C23 1.5342(12) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24 1.0000 . ? C24 C25 1.5297(13) . ? C24 C26 1.5336(13) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? B1 B2 1.8032(12) . ? B1 B3 1.7817(13) . ? B1 B4 1.7881(13) . ? B2 B5 1.7751(13) . ? B2 B9 1.7718(13) . ? B2 B11 1.6796(13) . ? B3 H3 1.052(13) . ? B3 B4 1.7539(14) . ? B3 B6 1.7872(14) . ? B3 B7 1.7743(14) . ? B4 H4 1.059(13) . ? B4 B7 1.7722(14) . ? B4 B8 1.7898(13) . ? B5 H5 1.079(13) . ? B5 B6 1.7929(14) . ? B5 B9 1.7750(14) . ? B5 B10 1.7779(14) . ? B6 H6 1.064(13) . ? B6 B7 1.7863(15) . ? B6 B10 1.7852(14) . ? B7 H7 1.063(14) . ? B7 B8 1.7847(14) . ? B7 B10 1.7933(15) . ? B8 H8 1.050(12) . ? B8 B9 1.7906(14) . ? B8 B10 1.7837(14) . ? B9 H9 1.056(12) . ? B9 B10 1.7801(14) . ? B10 H10 1.039(13) . ? B11 H11A 1.280(13) . ? B11 H11B 1.089(13) . ? B11 H11C 1.121(14) . ? 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 P1 Ru1 H11A 88.4(4) . . ? P2 Ru1 P1 153.185(8) . . ? P2 Ru1 H11A 84.7(4) . . ? C3 Ru1 P1 101.69(3) . . ? C3 Ru1 P2 102.93(3) . . ? C3 Ru1 B1 176.79(3) . . ? C3 Ru1 H11A 81.9(4) . . ? C4 Ru1 P1 95.15(3) . . ? C4 Ru1 P2 93.70(3) . . ? C4 Ru1 C3 93.71(3) . . ? C4 Ru1 B1 89.41(3) . . ? C4 Ru1 H11A 174.8(4) . . ? B1 Ru1 P1 77.26(2) . . ? B1 Ru1 P2 77.57(2) . . ? B1 Ru1 H11A 95.1(4) . . ? O1 P1 Ru1 108.78(2) . . ? O1 P1 C11 100.79(3) . . ? O1 P1 C14 102.27(4) . . ? C11 P1 Ru1 123.45(3) . . ? C14 P1 Ru1 114.98(3) . . ? C14 P1 C11 103.80(4) . . ? O2 P2 Ru1 108.44(2) . . ? O2 P2 C21 98.85(4) . . ? O2 P2 C24 101.97(4) . . ? C21 P2 Ru1 117.63(3) . . ? C21 P2 C24 111.87(4) . . ? C24 P2 Ru1 115.34(3) . . ? C1 O1 P1 116.21(5) . . ? C2 O2 P2 116.39(5) . . ? O1 C1 B1 113.42(6) . . ? O1 C1 B2 114.74(6) . . ? O1 C1 B4 116.61(6) . . ? O1 C1 B8 120.99(7) . . ? O1 C1 B9 120.13(6) . . ? B1 C1 B2 63.88(5) . . ? B1 C1 B4 63.30(5) . . ? B1 C1 B8 115.41(6) . . ? B1 C1 B9 114.94(6) . . ? B4 C1 B2 116.62(6) . . ? B8 C1 B2 115.23(6) . . ? B8 C1 B4 62.94(5) . . ? B8 C1 B9 63.09(5) . . ? B9 C1 B2 61.98(5) . . ? B9 C1 B4 115.44(6) . . ? O2 C2 B1 113.52(6) . . ? O2 C2 B2 114.41(7) . . ? O2 C2 B3 117.27(7) . . ? O2 C2 B5 119.76(7) . . ? O2 C2 B6 121.22(7) . . ? B1 C2 B2 63.85(5) . . ? B1 C2 B3 63.00(5) . . ? B1 C2 B5 115.04(6) . . ? B1 C2 B6 115.19(7) . . ? B3 C2 B2 116.24(6) . . ? B5 C2 B2 62.12(5) . . ? B5 C2 B3 115.32(6) . . ? B6 C2 B2 115.33(6) . . ? B6 C2 B3 62.78(6) . . ? B6 C2 B5 63.23(6) . . ? O3 C3 Ru1 176.23(8) . . ? O4 C4 Ru1 178.50(9) . . ? P1 C11 H11 106.6 . . ? C12 C11 P1 112.40(6) . . ? C12 C11 H11 106.6 . . ? C12 C11 C13 111.64(8) . . ? C13 C11 P1 112.61(6) . . ? C13 C11 H11 106.6 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? P1 C14 H14 107.2 . . ? C15 C14 P1 113.05(6) . . ? C15 C14 H14 107.2 . . ? C15 C14 C16 112.21(8) . . ? C16 C14 P1 109.61(6) . . ? C16 C14 H14 107.2 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? P2 C21 H21 105.5 . . ? C22 C21 P2 115.32(7) . . ? C22 C21 H21 105.5 . . ? C22 C21 C23 111.05(7) . . ? C23 C21 P2 112.94(6) . . ? C23 C21 H21 105.5 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? P2 C24 H24 105.5 . . ? C25 C24 P2 115.80(7) . . ? C25 C24 H24 105.5 . . ? C25 C24 C26 111.94(8) . . ? C26 C24 P2 111.72(6) . . ? C26 C24 H24 105.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C1 B1 Ru1 115.52(5) . . ? C1 B1 B2 59.13(5) . . ? C1 B1 B3 104.61(6) . . ? C1 B1 B4 59.40(5) . . ? C2 B1 Ru1 115.12(5) . . ? C2 B1 C1 101.47(6) . . ? C2 B1 B2 59.21(5) . . ? C2 B1 B3 59.65(5) . . ? C2 B1 B4 104.78(6) . . ? B2 B1 Ru1 96.59(5) . . ? B3 B1 Ru1 139.36(6) . . ? B3 B1 B2 109.67(6) . . ? B3 B1 B4 58.86(5) . . ? B4 B1 Ru1 139.59(6) . . ? B4 B1 B2 109.49(6) . . ? C1 B2 C2 98.21(6) . . ? C1 B2 B1 56.99(5) . . ? C1 B2 B5 103.73(6) . . ? C1 B2 B9 58.82(5) . . ? C2 B2 B1 56.94(5) . . ? C2 B2 B5 58.64(5) . . ? C2 B2 B9 103.74(6) . . ? B5 B2 B1 106.48(6) . . ? B9 B2 B1 106.67(6) . . ? B9 B2 B5 60.06(5) . . ? B11 B2 C1 121.40(7) . . ? B11 B2 C2 122.90(7) . . ? B11 B2 B1 110.75(6) . . ? B11 B2 B5 132.15(7) . . ? B11 B2 B9 130.95(7) . . ? C2 B3 B1 57.35(5) . . ? C2 B3 H3 117.8(7) . . ? C2 B3 B4 104.48(6) . . ? C2 B3 B6 58.06(5) . . ? C2 B3 B7 104.11(7) . . ? B1 B3 H3 118.8(7) . . ? B1 B3 B6 106.59(7) . . ? B4 B3 B1 60.75(5) . . ? B4 B3 H3 127.7(7) . . ? B4 B3 B6 108.43(7) . . ? B4 B3 B7 60.30(6) . . ? B6 B3 H3 119.3(7) . . ? B7 B3 B1 108.00(7) . . ? B7 B3 H3 128.7(7) . . ? B7 B3 B6 60.21(6) . . ? C1 B4 B1 57.30(5) . . ? C1 B4 B3 104.19(6) . . ? C1 B4 H4 117.3(7) . . ? C1 B4 B7 104.07(7) . . ? C1 B4 B8 58.06(5) . . ? B1 B4 H4 119.9(7) . . ? B1 B4 B8 106.43(6) . . ? B3 B4 B1 60.39(5) . . ? B3 B4 H4 129.0(7) . . ? B3 B4 B7 60.42(6) . . ? B3 B4 B8 108.30(7) . . ? B7 B4 B1 107.81(7) . . ? B7 B4 H4 128.3(7) . . ? B7 B4 B8 60.14(5) . . ? B8 B4 H4 118.1(7) . . ? C2 B5 B2 59.24(5) . . ? C2 B5 H5 120.1(7) . . ? C2 B5 B6 58.13(5) . . ? C2 B5 B9 104.06(6) . . ? C2 B5 B10 103.88(7) . . ? B2 B5 H5 118.3(7) . . ? B2 B5 B6 108.68(7) . . ? B2 B5 B10 108.49(7) . . ? B6 B5 H5 120.3(7) . . ? B9 B5 B2 59.88(5) . . ? B9 B5 H5 126.3(7) . . ? B9 B5 B6 108.00(7) . . ? B9 B5 B10 60.13(6) . . ? B10 B5 H5 127.1(7) . . ? B10 B5 B6 59.99(6) . . ? C2 B6 B3 59.16(5) . . ? C2 B6 B5 58.64(5) . . ? C2 B6 H6 119.9(7) . . ? C2 B6 B7 104.44(7) . . ? C2 B6 B10 103.96(7) . . ? B3 B6 B5 108.57(6) . . ? B3 B6 H6 120.0(7) . . ? B5 B6 H6 119.1(7) . . ? B7 B6 B3 59.54(6) . . ? B7 B6 B5 108.16(7) . . ? B7 B6 H6 126.7(7) . . ? B10 B6 B3 107.80(7) . . ? B10 B6 B5 59.59(6) . . ? B10 B6 H6 126.5(7) . . ? B10 B6 B7 60.28(6) . . ? B3 B7 B6 60.25(6) . . ? B3 B7 H7 122.6(8) . . ? B3 B7 B8 107.62(7) . . ? B3 B7 B10 108.01(7) . . ? B4 B7 B3 59.28(5) . . ? B4 B7 B6 107.66(7) . . ? B4 B7 H7 121.1(8) . . ? B4 B7 B8 60.42(5) . . ? B4 B7 B10 108.17(7) . . ? B6 B7 H7 123.0(8) . . ? B6 B7 B10 59.83(6) . . ? B8 B7 B6 107.56(7) . . ? B8 B7 H7 120.7(8) . . ? B8 B7 B10 59.80(6) . . ? B10 B7 H7 121.7(8) . . ? C1 B8 B4 59.00(5) . . ? C1 B8 B7 104.25(6) . . ? C1 B8 H8 120.1(7) . . ? C1 B8 B9 58.77(5) . . ? C1 B8 B10 104.05(7) . . ? B4 B8 H8 120.8(7) . . ? B4 B8 B9 108.63(6) . . ? B7 B8 B4 59.44(5) . . ? B7 B8 H8 127.1(7) . . ? B7 B8 B9 108.32(7) . . ? B9 B8 H8 118.3(7) . . ? B10 B8 B4 107.82(7) . . ? B10 B8 B7 60.34(6) . . ? B10 B8 H8 125.8(7) . . ? B10 B8 B9 59.74(6) . . ? C1 B9 B2 59.20(5) . . ? C1 B9 B5 104.02(6) . . ? C1 B9 B8 58.14(5) . . ? C1 B9 H9 119.4(7) . . ? C1 B9 B10 103.73(7) . . ? B2 B9 B5 60.06(5) . . ? B2 B9 B8 108.77(6) . . ? B2 B9 H9 118.5(7) . . ? B2 B9 B10 108.55(7) . . ? B5 B9 B8 107.95(7) . . ? B5 B9 H9 127.4(7) . . ? B5 B9 B10 60.01(6) . . ? B8 B9 H9 119.3(7) . . ? B10 B9 B8 59.94(6) . . ? B10 B9 H9 127.4(7) . . ? B5 B10 B6 60.42(6) . . ? B5 B10 B7 108.52(7) . . ? B5 B10 B8 108.12(7) . . ? B5 B10 B9 59.85(5) . . ? B5 B10 H10 121.8(7) . . ? B6 B10 B7 59.89(6) . . ? B6 B10 H10 122.6(7) . . ? B7 B10 H10 121.6(7) . . ? B8 B10 B6 107.65(7) . . ? B8 B10 B7 59.86(6) . . ? B8 B10 H10 121.1(7) . . ? B9 B10 B6 108.12(7) . . ? B9 B10 B7 108.41(7) . . ? B9 B10 B8 60.32(5) . . ? B9 B10 H10 121.0(7) . . ? B2 B11 H11A 114.7(6) . . ? B2 B11 H11B 114.4(7) . . ? B2 B11 H11C 114.5(7) . . ? H11A B11 H11B 101.3(9) . . ? H11A B11 H11C 96.6(9) . . ? H11B B11 H11C 113.4(10) . . ? 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 Ru1 P1 O1 C1 17.62(6) . . . . ? Ru1 P1 C11 C12 117.21(6) . . . . ? Ru1 P1 C11 C13 -9.92(8) . . . . ? Ru1 P1 C14 C15 -161.29(5) . . . . ? Ru1 P1 C14 C16 72.71(7) . . . . ? Ru1 P2 O2 C2 -18.76(6) . . . . ? Ru1 P2 C21 C22 -165.14(6) . . . . ? Ru1 P2 C21 C23 65.69(7) . . . . ? Ru1 P2 C24 C25 155.08(7) . . . . ? Ru1 P2 C24 C26 -75.18(7) . . . . ? Ru1 B1 B2 C1 -115.86(5) . . . . ? Ru1 B1 B2 C2 115.38(5) . . . . ? Ru1 B1 B2 B5 148.22(5) . . . . ? Ru1 B1 B2 B9 -148.83(5) . . . . ? Ru1 B1 B2 B11 -1.14(7) . . . . ? Ru1 B1 B3 C2 -94.20(9) . . . . ? Ru1 B1 B3 B4 131.45(9) . . . . ? Ru1 B1 B3 B6 -126.36(8) . . . . ? Ru1 B1 B3 B7 170.28(7) . . . . ? Ru1 B1 B4 C1 94.44(9) . . . . ? Ru1 B1 B4 B3 -131.14(9) . . . . ? Ru1 B1 B4 B7 -169.98(7) . . . . ? Ru1 B1 B4 B8 126.80(8) . . . . ? P1 O1 C1 B1 2.63(8) . . . . ? P1 O1 C1 B2 -68.18(7) . . . . ? P1 O1 C1 B4 73.32(8) . . . . ? P1 O1 C1 B8 146.30(6) . . . . ? P1 O1 C1 B9 -138.88(6) . . . . ? P2 O2 C2 B1 -1.49(9) . . . . ? P2 O2 C2 B2 69.22(8) . . . . ? P2 O2 C2 B3 -72.06(8) . . . . ? P2 O2 C2 B5 139.83(6) . . . . ? P2 O2 C2 B6 -145.24(6) . . . . ? O1 P1 C11 C12 -4.04(7) . . . . ? O1 P1 C11 C13 -131.17(6) . . . . ? O1 P1 C14 C15 -43.59(7) . . . . ? O1 P1 C14 C16 -169.59(6) . . . . ? O1 C1 B1 Ru1 -25.08(8) . . . . ? O1 C1 B1 C2 -150.32(6) . . . . ? O1 C1 B1 B2 -107.19(7) . . . . ? O1 C1 B1 B3 148.36(7) . . . . ? O1 C1 B1 B4 109.18(7) . . . . ? O1 C1 B2 C2 146.48(6) . . . . ? O1 C1 B2 B1 105.15(7) . . . . ? O1 C1 B2 B5 -153.92(6) . . . . ? O1 C1 B2 B9 -112.38(7) . . . . ? O1 C1 B2 B11 9.50(10) . . . . ? O1 C1 B4 B1 -104.22(7) . . . . ? O1 C1 B4 B3 -144.05(7) . . . . ? O1 C1 B4 B7 153.44(7) . . . . ? O1 C1 B4 B8 113.00(8) . . . . ? O1 C1 B8 B4 -106.25(8) . . . . ? O1 C1 B8 B7 -146.38(7) . . . . ? O1 C1 B8 B9 110.59(8) . . . . ? O1 C1 B8 B10 151.18(7) . . . . ? O1 C1 B9 B2 103.85(8) . . . . ? O1 C1 B9 B5 145.46(7) . . . . ? O1 C1 B9 B8 -111.91(8) . . . . ? O1 C1 B9 B10 -152.53(7) . . . . ? O2 P2 C21 C22 -48.85(8) . . . . ? O2 P2 C21 C23 -178.02(6) . . . . ? O2 P2 C24 C25 37.81(8) . . . . ? O2 P2 C24 C26 167.55(7) . . . . ? O2 C2 B1 Ru1 24.34(8) . . . . ? O2 C2 B1 C1 149.84(6) . . . . ? O2 C2 B1 B2 106.76(7) . . . . ? O2 C2 B1 B3 -109.82(7) . . . . ? O2 C2 B1 B4 -149.09(7) . . . . ? O2 C2 B2 C1 -146.75(6) . . . . ? O2 C2 B2 B1 -105.39(7) . . . . ? O2 C2 B2 B5 112.12(7) . . . . ? O2 C2 B2 B9 153.46(6) . . . . ? O2 C2 B2 B11 -10.67(10) . . . . ? O2 C2 B3 B1 103.96(7) . . . . ? O2 C2 B3 B4 144.08(7) . . . . ? O2 C2 B3 B6 -112.99(8) . . . . ? O2 C2 B3 B7 -153.49(7) . . . . ? O2 C2 B5 B2 -103.65(8) . . . . ? O2 C2 B5 B6 112.35(8) . . . . ? O2 C2 B5 B9 -144.97(7) . . . . ? O2 C2 B5 B10 152.86(7) . . . . ? O2 C2 B6 B3 106.91(8) . . . . ? O2 C2 B6 B5 -110.14(8) . . . . ? O2 C2 B6 B7 147.14(7) . . . . ? O2 C2 B6 B10 -150.47(7) . . . . ? C1 B1 B2 C2 -128.76(6) . . . . ? C1 B1 B2 B5 -95.91(7) . . . . ? C1 B1 B2 B9 -32.96(6) . . . . ? C1 B1 B2 B11 114.72(7) . . . . ? C1 B1 B3 C2 94.91(6) . . . . ? C1 B1 B3 B4 -39.45(6) . . . . ? C1 B1 B3 B6 62.75(8) . . . . ? C1 B1 B3 B7 -0.61(9) . . . . ? C1 B1 B4 B3 134.42(7) . . . . ? C1 B1 B4 B7 95.58(7) . . . . ? C1 B1 B4 B8 32.35(6) . . . . ? C1 B2 B5 C2 -91.33(6) . . . . ? C1 B2 B5 B6 -59.53(8) . . . . ? C1 B2 B5 B9 40.90(6) . . . . ? C1 B2 B5 B10 4.14(8) . . . . ? C1 B2 B9 B5 -131.98(7) . . . . ? C1 B2 B9 B8 -31.61(6) . . . . ? C1 B2 B9 B10 -95.25(7) . . . . ? C1 B4 B7 B3 98.53(7) . . . . ? C1 B4 B7 B6 61.17(8) . . . . ? C1 B4 B7 B8 -39.40(6) . . . . ? C1 B4 B7 B10 -2.05(9) . . . . ? C1 B4 B8 B7 133.49(7) . . . . ? C1 B4 B8 B9 32.76(6) . . . . ? C1 B4 B8 B10 96.00(7) . . . . ? C1 B8 B9 B2 32.01(6) . . . . ? C1 B8 B9 B5 95.66(7) . . . . ? C1 B8 B9 B10 133.05(7) . . . . ? C1 B8 B10 B5 -2.73(9) . . . . ? C1 B8 B10 B6 61.11(8) . . . . ? C1 B8 B10 B7 98.60(7) . . . . ? C1 B8 B10 B9 -40.10(6) . . . . ? C1 B9 B10 B5 -98.45(7) . . . . ? C1 B9 B10 B6 -60.70(8) . . . . ? C1 B9 B10 B7 2.73(8) . . . . ? C1 B9 B10 B8 39.71(6) . . . . ? C2 B1 B2 C1 128.76(6) . . . . ? C2 B1 B2 B5 32.84(6) . . . . ? C2 B1 B2 B9 95.79(7) . . . . ? C2 B1 B2 B11 -116.52(7) . . . . ? C2 B1 B3 B4 -134.35(7) . . . . ? C2 B1 B3 B6 -32.16(6) . . . . ? C2 B1 B3 B7 -95.52(7) . . . . ? C2 B1 B4 C1 -94.76(6) . . . . ? C2 B1 B4 B3 39.65(6) . . . . ? C2 B1 B4 B7 0.81(8) . . . . ? C2 B1 B4 B8 -62.41(8) . . . . ? C2 B2 B5 B6 31.80(6) . . . . ? C2 B2 B5 B9 132.23(7) . . . . ? C2 B2 B5 B10 95.47(7) . . . . ? C2 B2 B9 C1 91.37(6) . . . . ? C2 B2 B9 B5 -40.61(6) . . . . ? C2 B2 B9 B8 59.75(8) . . . . ? C2 B2 B9 B10 -3.89(8) . . . . ? C2 B3 B4 C1 -0.13(8) . . . . ? C2 B3 B4 B1 -38.44(6) . . . . ? C2 B3 B4 B7 98.19(7) . . . . ? C2 B3 B4 B8 60.45(8) . . . . ? C2 B3 B6 B5 -32.87(6) . . . . ? C2 B3 B6 B7 -133.47(7) . . . . ? C2 B3 B6 B10 -95.93(7) . . . . ? C2 B3 B7 B4 -98.82(7) . . . . ? C2 B3 B7 B6 39.42(6) . . . . ? C2 B3 B7 B8 -61.13(8) . . . . ? C2 B3 B7 B10 2.03(8) . . . . ? C2 B5 B6 B3 33.07(6) . . . . ? C2 B5 B6 B7 96.16(7) . . . . ? C2 B5 B6 B10 133.26(7) . . . . ? C2 B5 B9 C1 -0.17(8) . . . . ? C2 B5 B9 B2 40.99(6) . . . . ? C2 B5 B9 B8 -60.76(8) . . . . ? C2 B5 B9 B10 -98.12(7) . . . . ? C2 B5 B10 B6 -39.57(6) . . . . ? C2 B5 B10 B7 -2.56(8) . . . . ? C2 B5 B10 B8 60.86(8) . . . . ? C2 B5 B10 B9 98.43(7) . . . . ? C2 B6 B7 B3 -40.05(6) . . . . ? C2 B6 B7 B4 -3.12(9) . . . . ? C2 B6 B7 B8 60.61(8) . . . . ? C2 B6 B7 B10 98.04(7) . . . . ? C2 B6 B10 B5 39.85(6) . . . . ? C2 B6 B10 B7 -98.86(7) . . . . ? C2 B6 B10 B8 -61.38(8) . . . . ? C2 B6 B10 B9 2.35(9) . . . . ? C11 P1 O1 C1 148.73(6) . . . . ? C11 P1 C14 C15 60.93(7) . . . . ? C11 P1 C14 C16 -65.07(7) . . . . ? C14 P1 O1 C1 -104.41(6) . . . . ? C14 P1 C11 C12 -109.68(7) . . . . ? C14 P1 C11 C13 123.19(7) . . . . ? C21 P2 O2 C2 -141.90(6) . . . . ? C21 P2 C24 C25 -66.94(8) . . . . ? C21 P2 C24 C26 62.80(8) . . . . ? C24 P2 O2 C2 103.37(6) . . . . ? C24 P2 C21 C22 57.92(8) . . . . ? C24 P2 C21 C23 -71.25(7) . . . . ? B1 C1 B2 C2 41.33(5) . . . . ? B1 C1 B2 B5 100.92(6) . . . . ? B1 C1 B2 B9 142.46(7) . . . . ? B1 C1 B2 B11 -95.65(8) . . . . ? B1 C1 B4 B3 -39.83(6) . . . . ? B1 C1 B4 B7 -102.34(7) . . . . ? B1 C1 B4 B8 -142.78(7) . . . . ? B1 C1 B8 B4 36.75(7) . . . . ? B1 C1 B8 B7 -3.39(9) . . . . ? B1 C1 B8 B9 -106.41(7) . . . . ? B1 C1 B8 B10 -65.82(8) . . . . ? B1 C1 B9 B2 -37.11(6) . . . . ? B1 C1 B9 B5 4.50(9) . . . . ? B1 C1 B9 B8 107.14(7) . . . . ? B1 C1 B9 B10 66.51(8) . . . . ? B1 C2 B2 C1 -41.36(5) . . . . ? B1 C2 B2 B5 -142.48(7) . . . . ? B1 C2 B2 B9 -101.14(6) . . . . ? B1 C2 B2 B11 94.73(8) . . . . ? B1 C2 B3 B4 40.12(6) . . . . ? B1 C2 B3 B6 143.05(7) . . . . ? B1 C2 B3 B7 102.55(7) . . . . ? B1 C2 B5 B2 37.11(7) . . . . ? B1 C2 B5 B6 -106.88(8) . . . . ? B1 C2 B5 B9 -4.21(9) . . . . ? B1 C2 B5 B10 -66.37(8) . . . . ? B1 C2 B6 B3 -36.29(7) . . . . ? B1 C2 B6 B5 106.66(7) . . . . ? B1 C2 B6 B7 3.95(9) . . . . ? B1 C2 B6 B10 66.33(8) . . . . ? B1 B2 B5 C2 -32.16(6) . . . . ? B1 B2 B5 B6 -0.36(8) . . . . ? B1 B2 B5 B9 100.07(7) . . . . ? B1 B2 B5 B10 63.31(8) . . . . ? B1 B2 B9 C1 32.23(6) . . . . ? B1 B2 B9 B5 -99.74(7) . . . . ? B1 B2 B9 B8 0.62(8) . . . . ? B1 B2 B9 B10 -63.02(8) . . . . ? B1 B3 B4 C1 38.31(6) . . . . ? B1 B3 B4 B7 136.64(7) . . . . ? B1 B3 B4 B8 98.90(7) . . . . ? B1 B3 B6 C2 31.88(6) . . . . ? B1 B3 B6 B5 -0.99(9) . . . . ? B1 B3 B6 B7 -101.59(7) . . . . ? B1 B3 B6 B10 -64.05(8) . . . . ? B1 B3 B7 B4 -39.04(6) . . . . ? B1 B3 B7 B6 99.20(7) . . . . ? B1 B3 B7 B8 -1.35(9) . . . . ? B1 B3 B7 B10 61.81(8) . . . . ? B1 B4 B7 B3 38.83(6) . . . . ? B1 B4 B7 B6 1.47(9) . . . . ? B1 B4 B7 B8 -99.10(7) . . . . ? B1 B4 B7 B10 -61.75(8) . . . . ? B1 B4 B8 C1 -32.05(6) . . . . ? B1 B4 B8 B7 101.44(7) . . . . ? B1 B4 B8 B9 0.71(9) . . . . ? B1 B4 B8 B10 63.95(8) . . . . ? B2 C1 B1 Ru1 82.11(6) . . . . ? B2 C1 B1 C2 -43.12(6) . . . . ? B2 C1 B1 B3 -104.45(7) . . . . ? B2 C1 B1 B4 -143.63(6) . . . . ? B2 C1 B4 B1 36.55(6) . . . . ? B2 C1 B4 B3 -3.28(9) . . . . ? B2 C1 B4 B7 -65.79(8) . . . . ? B2 C1 B4 B8 -106.23(7) . . . . ? B2 C1 B8 B4 108.39(7) . . . . ? B2 C1 B8 B7 68.25(8) . . . . ? B2 C1 B8 B9 -34.77(6) . . . . ? B2 C1 B8 B10 5.82(9) . . . . ? B2 C1 B9 B5 41.61(6) . . . . ? B2 C1 B9 B8 144.24(7) . . . . ? B2 C1 B9 B10 103.62(7) . . . . ? B2 C2 B1 Ru1 -82.42(6) . . . . ? B2 C2 B1 C1 43.08(6) . . . . ? B2 C2 B1 B3 143.42(6) . . . . ? B2 C2 B1 B4 104.16(6) . . . . ? B2 C2 B3 B1 -36.62(6) . . . . ? B2 C2 B3 B4 3.50(9) . . . . ? B2 C2 B3 B6 106.43(7) . . . . ? B2 C2 B3 B7 65.94(8) . . . . ? B2 C2 B5 B6 -144.00(7) . . . . ? B2 C2 B5 B9 -41.32(6) . . . . ? B2 C2 B5 B10 -103.48(7) . . . . ? B2 C2 B6 B3 -107.86(7) . . . . ? B2 C2 B6 B5 35.09(7) . . . . ? B2 C2 B6 B7 -67.62(8) . . . . ? B2 C2 B6 B10 -5.24(9) . . . . ? B2 B1 B3 C2 32.94(6) . . . . ? B2 B1 B3 B4 -101.42(7) . . . . ? B2 B1 B3 B6 0.78(9) . . . . ? B2 B1 B3 B7 -62.58(8) . . . . ? B2 B1 B4 C1 -32.68(6) . . . . ? B2 B1 B4 B3 101.74(7) . . . . ? B2 B1 B4 B7 62.90(8) . . . . ? B2 B1 B4 B8 -0.33(8) . . . . ? B2 B5 B6 C2 -32.22(6) . . . . ? B2 B5 B6 B3 0.85(9) . . . . ? B2 B5 B6 B7 63.94(8) . . . . ? B2 B5 B6 B10 101.03(7) . . . . ? B2 B5 B9 C1 -41.16(6) . . . . ? B2 B5 B9 B8 -101.76(7) . . . . ? B2 B5 B9 B10 -139.12(7) . . . . ? B2 B5 B10 B6 -101.36(7) . . . . ? B2 B5 B10 B7 -64.34(8) . . . . ? B2 B5 B10 B8 -0.92(9) . . . . ? B2 B5 B10 B9 36.65(6) . . . . ? B2 B9 B10 B5 -36.75(6) . . . . ? B2 B9 B10 B6 1.00(9) . . . . ? B2 B9 B10 B7 64.43(8) . . . . ? B2 B9 B10 B8 101.42(7) . . . . ? B3 C2 B1 Ru1 134.16(6) . . . . ? B3 C2 B1 C1 -100.34(6) . . . . ? B3 C2 B1 B2 -143.42(6) . . . . ? B3 C2 B1 B4 -39.26(6) . . . . ? B3 C2 B2 C1 -5.05(8) . . . . ? B3 C2 B2 B1 36.30(6) . . . . ? B3 C2 B2 B5 -106.18(7) . . . . ? B3 C2 B2 B9 -64.84(8) . . . . ? B3 C2 B2 B11 131.03(8) . . . . ? B3 C2 B5 B2 107.65(7) . . . . ? B3 C2 B5 B6 -36.35(7) . . . . ? B3 C2 B5 B9 66.33(8) . . . . ? B3 C2 B5 B10 4.16(9) . . . . ? B3 C2 B6 B5 142.95(7) . . . . ? B3 C2 B6 B7 40.24(6) . . . . ? B3 C2 B6 B10 102.62(7) . . . . ? B3 B1 B2 C1 95.65(7) . . . . ? B3 B1 B2 C2 -33.11(6) . . . . ? B3 B1 B2 B5 -0.27(8) . . . . ? B3 B1 B2 B9 62.69(8) . . . . ? B3 B1 B2 B11 -149.63(7) . . . . ? B3 B1 B4 C1 -134.42(7) . . . . ? B3 B1 B4 B7 -38.84(6) . . . . ? B3 B1 B4 B8 -102.06(7) . . . . ? B3 B4 B7 B6 -37.36(6) . . . . ? B3 B4 B7 B8 -137.92(7) . . . . ? B3 B4 B7 B10 -100.58(7) . . . . ? B3 B4 B8 C1 -95.62(7) . . . . ? B3 B4 B8 B7 37.87(6) . . . . ? B3 B4 B8 B9 -62.87(8) . . . . ? B3 B4 B8 B10 0.37(9) . . . . ? B3 B6 B7 B4 36.93(6) . . . . ? B3 B6 B7 B8 100.66(7) . . . . ? B3 B6 B7 B10 138.09(7) . . . . ? B3 B6 B10 B5 101.50(7) . . . . ? B3 B6 B10 B7 -37.21(6) . . . . ? B3 B6 B10 B8 0.26(9) . . . . ? B3 B6 B10 B9 64.00(9) . . . . ? B3 B7 B8 C1 2.72(9) . . . . ? B3 B7 B8 B4 -37.19(7) . . . . ? B3 B7 B8 B9 64.07(8) . . . . ? B3 B7 B8 B10 100.98(8) . . . . ? B3 B7 B10 B5 0.33(9) . . . . ? B3 B7 B10 B6 37.58(6) . . . . ? B3 B7 B10 B8 -100.32(7) . . . . ? B3 B7 B10 B9 -63.13(9) . . . . ? B4 C1 B1 Ru1 -134.26(6) . . . . ? B4 C1 B1 C2 100.50(6) . . . . ? B4 C1 B1 B2 143.63(6) . . . . ? B4 C1 B1 B3 39.18(6) . . . . ? B4 C1 B2 C2 4.98(8) . . . . ? B4 C1 B2 B1 -36.34(6) . . . . ? B4 C1 B2 B5 64.58(8) . . . . ? B4 C1 B2 B9 106.12(7) . . . . ? B4 C1 B2 B11 -132.00(8) . . . . ? B4 C1 B8 B7 -40.13(6) . . . . ? B4 C1 B8 B9 -143.15(7) . . . . ? B4 C1 B8 B10 -102.56(7) . . . . ? B4 C1 B9 B2 -107.99(7) . . . . ? B4 C1 B9 B5 -66.38(8) . . . . ? B4 C1 B9 B8 36.25(7) . . . . ? B4 C1 B9 B10 -4.37(9) . . . . ? B4 B1 B2 C1 32.79(6) . . . . ? B4 B1 B2 C2 -95.97(7) . . . . ? B4 B1 B2 B5 -63.13(8) . . . . ? B4 B1 B2 B9 -0.18(8) . . . . ? B4 B1 B2 B11 147.51(7) . . . . ? B4 B1 B3 C2 134.35(7) . . . . ? B4 B1 B3 B6 102.20(7) . . . . ? B4 B1 B3 B7 38.83(6) . . . . ? B4 B3 B6 C2 95.90(7) . . . . ? B4 B3 B6 B5 63.03(8) . . . . ? B4 B3 B6 B7 -37.57(6) . . . . ? B4 B3 B6 B10 -0.03(9) . . . . ? B4 B3 B7 B6 138.24(7) . . . . ? B4 B3 B7 B8 37.70(7) . . . . ? B4 B3 B7 B10 100.85(7) . . . . ? B4 B7 B8 C1 39.91(6) . . . . ? B4 B7 B8 B9 101.27(7) . . . . ? B4 B7 B8 B10 138.17(7) . . . . ? B4 B7 B10 B5 63.03(9) . . . . ? B4 B7 B10 B6 100.28(7) . . . . ? B4 B7 B10 B8 -37.62(6) . . . . ? B4 B7 B10 B9 -0.43(9) . . . . ? B4 B8 B9 C1 -32.85(6) . . . . ? B4 B8 B9 B2 -0.84(9) . . . . ? B4 B8 B9 B5 62.80(8) . . . . ? B4 B8 B9 B10 100.20(7) . . . . ? B4 B8 B10 B5 -64.23(8) . . . . ? B4 B8 B10 B6 -0.39(9) . . . . ? B4 B8 B10 B7 37.10(6) . . . . ? B4 B8 B10 B9 -101.60(7) . . . . ? B5 C2 B1 Ru1 -118.88(6) . . . . ? B5 C2 B1 C1 6.62(8) . . . . ? B5 C2 B1 B2 -36.45(7) . . . . ? B5 C2 B1 B3 106.96(7) . . . . ? B5 C2 B1 B4 67.70(8) . . . . ? B5 C2 B2 C1 101.13(6) . . . . ? B5 C2 B2 B1 142.48(7) . . . . ? B5 C2 B2 B9 41.34(6) . . . . ? B5 C2 B2 B11 -122.79(9) . . . . ? B5 C2 B3 B1 -106.53(7) . . . . ? B5 C2 B3 B4 -66.41(8) . . . . ? B5 C2 B3 B6 36.52(7) . . . . ? B5 C2 B3 B7 -3.98(9) . . . . ? B5 C2 B6 B3 -142.95(7) . . . . ? B5 C2 B6 B7 -102.71(7) . . . . ? B5 C2 B6 B10 -40.33(6) . . . . ? B5 B2 B9 C1 131.98(7) . . . . ? B5 B2 B9 B8 100.36(7) . . . . ? B5 B2 B9 B10 36.72(7) . . . . ? B5 B6 B7 B3 -101.29(7) . . . . ? B5 B6 B7 B4 -64.36(8) . . . . ? B5 B6 B7 B8 -0.63(9) . . . . ? B5 B6 B7 B10 36.80(6) . . . . ? B5 B6 B10 B7 -138.71(7) . . . . ? B5 B6 B10 B8 -101.23(7) . . . . ? B5 B6 B10 B9 -37.50(6) . . . . ? B5 B9 B10 B6 37.75(7) . . . . ? B5 B9 B10 B7 101.18(7) . . . . ? B5 B9 B10 B8 138.16(7) . . . . ? B6 C2 B1 Ru1 170.37(5) . . . . ? B6 C2 B1 C1 -64.13(8) . . . . ? B6 C2 B1 B2 -107.21(7) . . . . ? B6 C2 B1 B3 36.21(7) . . . . ? B6 C2 B1 B4 -3.06(9) . . . . ? B6 C2 B2 C1 65.63(8) . . . . ? B6 C2 B2 B1 106.98(8) . . . . ? B6 C2 B2 B5 -35.50(7) . . . . ? B6 C2 B2 B9 5.84(9) . . . . ? B6 C2 B2 B11 -158.29(7) . . . . ? B6 C2 B3 B1 -143.05(7) . . . . ? B6 C2 B3 B4 -102.93(7) . . . . ? B6 C2 B3 B7 -40.50(6) . . . . ? B6 C2 B5 B2 144.00(7) . . . . ? B6 C2 B5 B9 102.68(7) . . . . ? B6 C2 B5 B10 40.51(6) . . . . ? B6 B3 B4 C1 -60.79(8) . . . . ? B6 B3 B4 B1 -99.11(7) . . . . ? B6 B3 B4 B7 37.53(6) . . . . ? B6 B3 B4 B8 -0.21(9) . . . . ? B6 B3 B7 B4 -138.24(7) . . . . ? B6 B3 B7 B8 -100.55(8) . . . . ? B6 B3 B7 B10 -37.39(6) . . . . ? B6 B5 B9 C1 60.43(8) . . . . ? B6 B5 B9 B2 101.59(7) . . . . ? B6 B5 B9 B8 -0.17(8) . . . . ? B6 B5 B9 B10 -37.53(6) . . . . ? B6 B5 B10 B7 37.02(6) . . . . ? B6 B5 B10 B8 100.43(7) . . . . ? B6 B5 B10 B9 138.01(7) . . . . ? B6 B7 B8 C1 -60.82(8) . . . . ? B6 B7 B8 B4 -100.73(7) . . . . ? B6 B7 B8 B9 0.53(9) . . . . ? B6 B7 B8 B10 37.44(6) . . . . ? B6 B7 B10 B5 -37.25(6) . . . . ? B6 B7 B10 B8 -137.90(7) . . . . ? B6 B7 B10 B9 -100.71(7) . . . . ? B7 B3 B4 C1 -98.33(7) . . . . ? B7 B3 B4 B1 -136.64(7) . . . . ? B7 B3 B4 B8 -37.74(6) . . . . ? B7 B3 B6 C2 133.47(7) . . . . ? B7 B3 B6 B5 100.60(7) . . . . ? B7 B3 B6 B10 37.54(7) . . . . ? B7 B4 B8 C1 -133.49(7) . . . . ? B7 B4 B8 B9 -100.73(7) . . . . ? B7 B4 B8 B10 -37.49(7) . . . . ? B7 B6 B10 B5 138.71(7) . . . . ? B7 B6 B10 B8 37.48(6) . . . . ? B7 B6 B10 B9 101.21(7) . . . . ? B7 B8 B9 C1 -95.88(7) . . . . ? B7 B8 B9 B2 -63.87(8) . . . . ? B7 B8 B9 B5 -0.23(8) . . . . ? B7 B8 B9 B10 37.17(6) . . . . ? B7 B8 B10 B5 -101.33(7) . . . . ? B7 B8 B10 B6 -37.49(6) . . . . ? B7 B8 B10 B9 -138.70(7) . . . . ? B8 C1 B1 Ru1 -170.87(5) . . . . ? B8 C1 B1 C2 63.89(8) . . . . ? B8 C1 B1 B2 107.02(7) . . . . ? B8 C1 B1 B3 2.57(9) . . . . ? B8 C1 B1 B4 -36.61(7) . . . . ? B8 C1 B2 C2 -65.97(7) . . . . ? B8 C1 B2 B1 -107.29(7) . . . . ? B8 C1 B2 B5 -6.37(8) . . . . ? B8 C1 B2 B9 35.17(7) . . . . ? B8 C1 B2 B11 157.05(7) . . . . ? B8 C1 B4 B1 142.78(7) . . . . ? B8 C1 B4 B3 102.95(7) . . . . ? B8 C1 B4 B7 40.44(6) . . . . ? B8 C1 B9 B2 -144.24(7) . . . . ? B8 C1 B9 B5 -102.64(7) . . . . ? B8 C1 B9 B10 -40.62(6) . . . . ? B8 B4 B7 B3 137.92(7) . . . . ? B8 B4 B7 B6 100.56(7) . . . . ? B8 B4 B7 B10 37.35(6) . . . . ? B8 B7 B10 B5 100.65(7) . . . . ? B8 B7 B10 B6 137.90(7) . . . . ? B8 B7 B10 B9 37.19(6) . . . . ? B8 B9 B10 B5 -138.16(7) . . . . ? B8 B9 B10 B6 -100.41(8) . . . . ? B8 B9 B10 B7 -36.99(6) . . . . ? B9 C1 B1 Ru1 118.50(6) . . . . ? B9 C1 B1 C2 -6.74(8) . . . . ? B9 C1 B1 B2 36.38(6) . . . . ? B9 C1 B1 B3 -68.06(8) . . . . ? B9 C1 B1 B4 -107.24(7) . . . . ? B9 C1 B2 C2 -101.14(6) . . . . ? B9 C1 B2 B1 -142.46(7) . . . . ? B9 C1 B2 B5 -41.54(6) . . . . ? B9 C1 B2 B11 121.88(8) . . . . ? B9 C1 B4 B1 106.47(7) . . . . ? B9 C1 B4 B3 66.64(8) . . . . ? B9 C1 B4 B7 4.13(9) . . . . ? B9 C1 B4 B8 -36.31(7) . . . . ? B9 C1 B8 B4 143.15(7) . . . . ? B9 C1 B8 B7 103.02(7) . . . . ? B9 C1 B8 B10 40.59(6) . . . . ? B9 B2 B5 C2 -132.23(7) . . . . ? B9 B2 B5 B6 -100.43(7) . . . . ? B9 B2 B5 B10 -36.76(6) . . . . ? B9 B5 B6 C2 -95.66(7) . . . . ? B9 B5 B6 B3 -62.59(8) . . . . ? B9 B5 B6 B7 0.50(8) . . . . ? B9 B5 B6 B10 37.59(6) . . . . ? B9 B5 B10 B6 -138.01(7) . . . . ? B9 B5 B10 B7 -100.99(7) . . . . ? B9 B5 B10 B8 -37.57(6) . . . . ? B9 B8 B10 B5 37.37(6) . . . . ? B9 B8 B10 B6 101.21(7) . . . . ? B9 B8 B10 B7 138.70(7) . . . . ? B10 B5 B6 C2 -133.26(7) . . . . ? B10 B5 B6 B3 -100.18(7) . . . . ? B10 B5 B6 B7 -37.10(6) . . . . ? B10 B5 B9 C1 97.96(7) . . . . ? B10 B5 B9 B2 139.12(7) . . . . ? B10 B5 B9 B8 37.36(6) . . . . ? B10 B6 B7 B3 -138.09(7) . . . . ? B10 B6 B7 B4 -101.16(7) . . . . ? B10 B6 B7 B8 -37.43(6) . . . . ? B10 B7 B8 C1 -98.26(7) . . . . ? B10 B7 B8 B4 -138.17(7) . . . . ? B10 B7 B8 B9 -36.91(6) . . . . ? B10 B8 B9 C1 -133.05(7) . . . . ? B10 B8 B9 B2 -101.04(7) . . . . ? B10 B8 B9 B5 -37.39(6) . . . . ? B11 B2 B5 C2 107.84(10) . . . . ? B11 B2 B5 B6 139.65(9) . . . . ? B11 B2 B5 B9 -119.93(10) . . . . ? B11 B2 B5 B10 -156.69(8) . . . . ? B11 B2 B9 C1 -106.33(9) . . . . ? B11 B2 B9 B5 121.70(10) . . . . ? B11 B2 B9 B8 -137.94(8) . . . . ? B11 B2 B9 B10 158.42(8) . . . . ? _shelx_res_file ; be372.res created by SHELXL-2014/7 TITL be372_a.res in P2(1)/n REM Old TITL BE372 in P21/n #14 REM SHELXT solution in P2(1)/n REM R1 0.076, Rweak 0.003, Alpha 0.029, Orientation as input REM Formula found by SHELXT: C20 B8 O3 P S Ru CELL 0.71073 9.2907 14.0608 20.6883 90 94.379 90 ZERR 4 0.0005 0.0007 0.0012 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H B O P Ru UNIT 64 156 44 16 8 4 L.S. 4 PLAN 9 SIZE 0.14 0.18 0.26 TEMP -173.25 BOND $H fmap 2 MORE -1 ACTA 65.29 CONF REM REM REM WGHT 0.019100 0.839100 EXTI 0.003075 FVAR 0.35037 RU1 6 0.777867 0.342319 0.429672 11.00000 0.00794 0.00910 = 0.00848 -0.00141 0.00056 -0.00150 P1 5 0.690139 0.404668 0.328642 11.00000 0.01114 0.00943 = 0.01032 0.00006 0.00069 -0.00072 P2 5 0.783267 0.228929 0.513188 11.00000 0.01135 0.01379 = 0.00830 0.00022 -0.00074 -0.00379 O1 4 0.568012 0.329465 0.294078 11.00000 0.01362 0.01240 = 0.01023 0.00088 -0.00092 -0.00297 O2 4 0.668755 0.141573 0.490597 11.00000 0.01429 0.01405 = 0.01148 0.00204 -0.00338 -0.00518 O3 4 1.079426 0.436637 0.448515 11.00000 0.01584 0.02704 = 0.02950 -0.00316 0.00096 -0.00852 O4 4 0.643578 0.492582 0.510189 11.00000 0.01404 0.03784 = 0.03696 -0.02492 -0.00105 0.00342 C1 1 0.510521 0.262812 0.335227 11.00000 0.01139 0.01146 = 0.00971 -0.00079 -0.00060 -0.00154 C2 1 0.563987 0.162650 0.440398 11.00000 0.01245 0.01334 = 0.00994 0.00025 -0.00101 -0.00382 C3 1 0.970888 0.399309 0.440705 11.00000 0.01380 0.01397 = 0.01401 -0.00112 0.00164 -0.00099 C4 1 0.693466 0.436443 0.479044 11.00000 0.00916 0.01936 = 0.01822 -0.00660 -0.00135 -0.00184 C11 1 0.805639 0.425436 0.260491 11.00000 0.01630 0.01415 = 0.01266 0.00123 0.00331 -0.00197 AFIX 13 H11 2 0.790910 0.493297 0.247114 11.00000 -1.20000 AFIX 0 C12 1 0.759824 0.364845 0.201030 11.00000 0.02968 0.02747 = 0.01237 -0.00317 0.00531 -0.00867 AFIX 137 H12A 2 0.771943 0.297364 0.211979 11.00000 -1.50000 H12B 2 0.819881 0.380868 0.165644 11.00000 -1.50000 H12C 2 0.658300 0.377489 0.187377 11.00000 -1.50000 AFIX 0 C13 1 0.966578 0.414145 0.280760 11.00000 0.01565 0.02614 = 0.01823 0.00368 0.00510 -0.00093 AFIX 137 H13A 2 0.994073 0.458183 0.316293 11.00000 -1.50000 H13B 2 1.022859 0.428329 0.243755 11.00000 -1.50000 H13C 2 0.985885 0.348692 0.295214 11.00000 -1.50000 AFIX 0 C14 1 0.585891 0.515367 0.332737 11.00000 0.01655 0.01197 = 0.01725 0.00058 0.00155 0.00173 AFIX 13 H14 2 0.519865 0.507560 0.368344 11.00000 -1.20000 AFIX 0 C15 1 0.491246 0.535946 0.270396 11.00000 0.02076 0.01961 = 0.02195 0.00580 -0.00098 0.00487 AFIX 137 H15A 2 0.552324 0.541644 0.234008 11.00000 -1.50000 H15B 2 0.438516 0.595551 0.275322 11.00000 -1.50000 H15C 2 0.422356 0.483807 0.261982 11.00000 -1.50000 AFIX 0 C16 1 0.688261 0.598186 0.351871 11.00000 0.02751 0.01109 = 0.02982 -0.00170 0.00045 -0.00088 AFIX 137 H16A 2 0.750276 0.580662 0.390480 11.00000 -1.50000 H16B 2 0.631571 0.654617 0.361267 11.00000 -1.50000 H16C 2 0.748241 0.612114 0.316073 11.00000 -1.50000 AFIX 0 C21 1 0.948164 0.158064 0.528161 11.00000 0.01437 0.01746 = 0.01501 0.00260 -0.00308 -0.00097 AFIX 13 H21 2 0.971226 0.133718 0.484725 11.00000 -1.20000 AFIX 0 C22 1 0.933393 0.069575 0.570267 11.00000 0.02305 0.02209 = 0.03540 0.01295 -0.00768 -0.00416 AFIX 137 H22A 2 0.920982 0.088965 0.615001 11.00000 -1.50000 H22B 2 1.020529 0.030494 0.569244 11.00000 -1.50000 H22C 2 0.849214 0.032624 0.553508 11.00000 -1.50000 AFIX 0 C23 1 1.079162 0.217851 0.552847 11.00000 0.01418 0.02487 = 0.02090 0.00604 -0.00400 -0.00400 AFIX 137 H23A 2 1.083484 0.275533 0.526476 11.00000 -1.50000 H23B 2 1.167590 0.180706 0.549652 11.00000 -1.50000 H23C 2 1.070090 0.235504 0.598181 11.00000 -1.50000 AFIX 0 C24 1 0.712511 0.269780 0.589351 11.00000 0.01845 0.02251 = 0.01030 -0.00188 0.00249 -0.00675 AFIX 13 H24 2 0.626980 0.310302 0.575876 11.00000 -1.20000 AFIX 0 C25 1 0.655524 0.191944 0.632317 11.00000 0.04227 0.03106 = 0.01708 0.00039 0.01166 -0.01277 AFIX 137 H25A 2 0.593919 0.148332 0.605620 11.00000 -1.50000 H25B 2 0.599227 0.220981 0.665301 11.00000 -1.50000 H25C 2 0.736918 0.156654 0.653556 11.00000 -1.50000 AFIX 0 C26 1 0.819230 0.335927 0.627511 11.00000 0.02549 0.03421 = 0.01526 -0.00971 0.00286 -0.01097 AFIX 137 H26A 2 0.895265 0.297919 0.650549 11.00000 -1.50000 H26B 2 0.768091 0.372658 0.658869 11.00000 -1.50000 H26C 2 0.862530 0.379475 0.597500 11.00000 -1.50000 AFIX 0 B1 3 0.571953 0.275381 0.413478 11.00000 0.01058 0.01202 = 0.00959 -0.00127 0.00035 -0.00146 B2 3 0.631101 0.177763 0.365568 11.00000 0.01395 0.01035 = 0.00981 -0.00120 -0.00048 -0.00109 B3 3 0.425669 0.237851 0.458219 11.00000 0.01130 0.01941 = 0.01257 -0.00161 0.00158 -0.00422 H3 2 0.422323 0.260644 0.506510 11.00000 0.02101 B4 3 0.389551 0.305085 0.387425 11.00000 0.01063 0.01700 = 0.01390 -0.00235 0.00068 -0.00072 H4 2 0.358424 0.377317 0.382600 11.00000 0.02065 B5 3 0.519713 0.079324 0.381701 11.00000 0.01792 0.01267 = 0.01329 -0.00078 -0.00241 -0.00484 H5 2 0.568173 0.009612 0.384895 11.00000 0.02255 B6 3 0.394789 0.115286 0.438936 11.00000 0.01520 0.01964 = 0.01428 0.00110 -0.00090 -0.00789 H6 2 0.368579 0.066801 0.475738 11.00000 0.02563 B7 3 0.280253 0.205222 0.402010 11.00000 0.01151 0.02253 = 0.01607 -0.00121 0.00022 -0.00489 H7 2 0.170375 0.213573 0.411947 11.00000 0.02977 B8 3 0.336011 0.225456 0.322498 11.00000 0.01234 0.01719 = 0.01423 -0.00086 -0.00242 -0.00334 H8 2 0.271734 0.249200 0.281727 11.00000 0.01915 B9 3 0.483626 0.147390 0.310036 11.00000 0.01545 0.01285 = 0.01211 -0.00186 -0.00200 -0.00292 H9 2 0.504766 0.128346 0.262296 11.00000 0.01763 B10 3 0.338575 0.107699 0.354632 11.00000 0.01638 0.01744 = 0.01540 -0.00018 -0.00282 -0.00670 H10 2 0.266684 0.056257 0.335865 11.00000 0.02315 B11 3 0.808374 0.186479 0.355666 11.00000 0.01442 0.01253 = 0.01257 -0.00202 0.00108 0.00028 H11A 2 0.872926 0.254324 0.387298 11.00000 0.02439 H11B 2 0.833564 0.202819 0.306313 11.00000 0.02767 H11C 2 0.875594 0.127348 0.378383 11.00000 0.02750 HKLF 4 REM be372_a.res in P2(1)/n REM R1 = 0.0161 for 8927 Fo > 4sig(Fo) and 0.0198 for all 9848 data REM 360 parameters refined using 0 restraints END WGHT 0.0191 0.8390 REM Highest difference peak 0.484, deepest hole -0.644, 1-sigma level 0.055 Q1 1 0.7206 0.1836 0.3616 11.00000 0.05 0.48 Q2 1 0.8644 0.1863 0.5234 11.00000 0.05 0.38 Q3 1 0.8860 0.4198 0.2692 11.00000 0.05 0.35 Q4 1 0.7554 0.4155 0.2890 11.00000 0.05 0.35 Q5 1 0.6342 0.4626 0.3315 11.00000 0.05 0.33 Q6 1 0.7812 0.3959 0.2315 11.00000 0.05 0.33 Q7 1 0.5492 0.2630 0.3653 11.00000 0.05 0.33 Q8 1 1.0025 0.1913 0.5383 11.00000 0.05 0.31 Q9 1 0.9291 0.1175 0.5486 11.00000 0.05 0.31 ; _shelx_res_checksum 42527 _shelx_hkl_file ; -1 0 0 0.10 0.40 -1 0 0 0.30 0.20 1 0 0 0.10 0.30 1 0 0 0.40 0.20 -1 0 0 0.30 0.10 -1 0 0 1.00 0.20 1 0 0 0.40 0.20 -2 0 0 2938.51 79.19 -2 0 0 2986.50 78.89 2 0 0 2947.31 79.39 2 0 0 2974.20 79.39 -2 0 0 3074.29 79.29 2 0 0 2934.51 78.99 2 0 0 2976.00 79.19 -2 0 0 2905.01 78.99 2 0 0 2925.01 78.89 2 0 0 2867.61 79.39 -2 0 0 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16.70 9 3 0 543.35 16.80 -9 3 0 557.34 16.50 9 3 0 529.05 17.90 9 3 0 547.15 16.00 -9 3 0 534.75 15.90 9 3 0 560.84 16.50 10 -3 0 28.90 5.50 -10 -3 0 31.20 4.20 10 -3 0 27.10 3.20 10 -3 0 24.00 3.70 -10 -3 0 22.90 3.80 -10 -3 0 22.20 4.10 10 -3 0 24.50 4.40 -10 -3 0 29.80 2.50 10 -3 0 16.70 4.50 -10 3 0 24.20 3.00 -10 3 0 27.60 3.90 -10 3 0 26.10 4.90 10 3 0 17.10 4.30 -10 3 0 23.90 3.80 -10 3 0 17.30 4.30 10 3 0 23.60 3.40 10 3 0 21.30 4.00 11 -3 0 403.06 15.20 11 -3 0 401.66 13.90 11 -3 0 403.66 15.00 -11 -3 0 371.36 15.30 -11 -3 0 408.66 14.20 -11 -3 0 401.96 14.70 -11 3 0 410.86 14.30 -11 3 0 422.76 14.30 -11 3 0 386.16 12.90 -11 3 0 400.56 15.70 11 3 0 378.06 14.60 11 3 0 390.16 14.00 -12 -3 0 20.30 6.00 -12 -3 0 14.30 6.00 12 -3 0 11.30 5.90 -12 -3 0 18.90 5.60 12 -3 0 22.10 6.70 12 -3 0 15.40 5.70 -12 3 0 18.30 5.60 -12 3 0 20.70 6.00 -12 3 0 11.00 7.10 12 3 0 23.30 6.50 12 3 0 14.40 4.90 12 3 0 21.60 6.20 13 -3 0 286.57 15.40 -13 -3 0 317.37 15.10 -13 -3 0 295.87 15.70 13 -3 0 300.17 17.40 13 -3 0 299.87 16.70 -13 -3 0 276.87 16.50 -13 3 0 312.57 15.40 13 3 0 301.47 14.90 -13 3 0 344.17 19.90 13 3 0 287.27 16.50 -13 3 0 320.77 15.30 13 3 0 270.67 15.70 0 -4 0 1974.60 52.89 0 -4 0 1958.60 52.89 0 -4 0 1922.21 52.89 0 -4 0 1970.50 52.79 0 -4 0 1909.41 52.89 0 -4 0 1982.10 52.99 0 -4 0 1914.61 52.79 0 -4 0 2017.30 52.79 0 -4 0 2054.69 52.79 0 -4 0 1935.81 52.79 0 4 0 1894.51 52.89 0 4 0 1951.00 52.89 0 4 0 1924.31 52.89 0 4 0 1882.41 52.89 0 4 0 2020.00 52.99 0 4 0 2005.80 53.09 1 -4 0 236.48 6.90 1 -4 0 239.18 6.80 1 -4 0 242.08 6.70 -1 -4 0 219.98 7.00 -1 -4 0 221.48 7.00 1 -4 0 249.97 6.70 1 -4 0 243.08 6.90 -1 -4 0 237.48 6.80 -1 -4 0 222.68 6.90 1 -4 0 242.78 6.90 -1 -4 0 231.98 6.80 1 -4 0 234.48 6.80 1 -4 0 250.07 6.60 1 -4 0 254.87 6.90 1 -4 0 238.28 6.80 -1 -4 0 241.88 6.90 -1 4 0 245.78 6.90 1 4 0 245.68 6.90 1 4 0 244.78 6.80 -1 4 0 244.58 6.70 -1 4 0 248.48 6.70 -1 4 0 241.88 6.70 -1 4 0 239.78 6.90 1 4 0 238.48 6.80 1 4 0 238.48 6.90 1 4 0 246.98 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10.00 -7 4 0 283.37 10.70 7 4 0 308.17 9.50 7 4 0 311.47 10.20 7 4 0 323.27 8.50 -7 4 0 310.07 10.50 7 4 0 324.37 9.90 7 4 0 313.97 9.50 -7 4 0 307.77 9.60 7 4 0 321.07 9.40 -7 4 0 290.07 10.30 8 -4 0 21.70 2.30 -8 -4 0 28.10 3.30 8 -4 0 24.10 3.50 -8 -4 0 24.50 2.50 8 -4 0 18.50 4.10 -8 -4 0 29.00 3.00 -8 -4 0 23.10 2.60 8 -4 0 26.00 3.40 8 -4 0 24.40 2.70 8 -4 0 19.20 2.80 -8 -4 0 29.00 3.00 -8 -4 0 25.50 2.50 8 -4 0 25.70 2.80 8 4 0 28.70 3.40 8 4 0 19.30 3.00 -8 4 0 25.90 3.80 8 4 0 28.10 3.40 8 4 0 22.50 2.50 8 4 0 33.20 2.70 -8 4 0 25.60 2.70 -8 4 0 20.80 3.40 -8 4 0 30.50 3.60 8 4 0 30.20 3.20 -8 4 0 20.10 2.90 -8 4 0 21.70 2.40 -8 4 0 25.20 2.60 9 -4 0 2.40 3.50 -9 -4 0 2.70 2.80 9 -4 0 1.50 3.00 9 -4 0 -2.60 3.70 -9 -4 0 -1.20 3.60 -9 -4 0 -0.50 2.60 -9 -4 0 0.30 1.70 9 -4 0 2.40 2.60 9 -4 0 3.50 2.70 9 -4 0 1.60 2.60 -9 -4 0 -0.50 3.20 -9 -4 0 1.90 2.80 9 -4 0 5.30 6.10 -9 4 0 -3.00 2.30 -9 4 0 -1.30 3.70 9 4 0 0.90 3.80 9 4 0 1.70 3.00 -9 4 0 0.30 2.90 9 4 0 -0.30 2.20 9 4 0 1.80 3.20 -9 4 0 6.60 3.80 9 4 0 4.20 3.40 -9 4 0 -1.00 2.80 -10 -4 0 0.70 3.50 -10 -4 0 2.90 3.90 10 -4 0 5.80 4.50 10 -4 0 -3.90 3.80 10 -4 0 3.70 4.90 10 -4 0 3.20 3.10 -10 -4 0 2.00 3.40 10 -4 0 7.70 3.40 -10 4 0 4.60 2.90 -10 4 0 1.20 3.40 -10 4 0 -0.10 4.30 -10 4 0 0.10 3.80 10 4 0 1.10 4.10 10 4 0 -0.80 3.70 -10 4 0 -0.20 4.70 10 4 0 -1.20 3.00 11 -4 0 32.30 6.10 11 -4 0 24.90 5.40 -11 -4 0 33.40 5.40 11 -4 0 34.70 3.80 -11 -4 0 41.30 5.10 -11 -4 0 24.80 4.70 11 -4 0 31.50 4.80 -11 4 0 36.20 5.10 11 4 0 38.80 5.60 -11 4 0 43.50 6.60 11 4 0 33.00 4.50 11 4 0 25.50 6.50 -11 4 0 36.20 4.00 -11 4 0 23.60 4.80 12 -4 0 47.80 7.40 -12 -4 0 34.80 6.40 12 -4 0 30.50 7.20 12 -4 0 38.50 6.00 -12 -4 0 31.60 5.80 -12 -4 0 36.60 6.10 12 4 0 37.70 6.80 -12 4 0 42.50 7.90 -12 4 0 34.20 6.20 12 4 0 43.40 7.10 12 4 0 25.40 5.20 -12 4 0 42.10 6.10 -12 4 0 39.90 5.00 13 -4 0 44.10 7.80 -13 -4 0 25.20 7.50 -13 -4 0 37.20 8.30 13 -4 0 24.70 9.80 -13 -4 0 47.40 7.40 13 -4 0 42.10 8.60 13 4 0 25.70 8.20 13 4 0 21.70 6.40 -13 4 0 40.50 7.80 13 4 0 40.70 8.40 -13 4 0 26.90 7.50 -13 4 0 33.30 10.80 0 -5 0 0.50 0.80 0 -5 0 0.20 0.70 0 -5 0 0.70 0.50 0 -5 0 2.20 0.40 0 -5 0 2.90 0.50 0 -5 0 1.40 0.70 0 -5 0 0.00 0.60 0 -5 0 0.60 0.70 0 -5 0 0.20 0.80 0 5 0 0.80 0.40 0 5 0 0.50 0.60 0 5 0 0.60 0.30 0 5 0 0.30 0.70 0 5 0 2.50 0.50 1 -5 0 952.40 27.50 -1 -5 0 1051.69 27.70 1 -5 0 970.40 27.40 -1 -5 0 1047.50 27.70 1 -5 0 1039.20 27.70 -1 -5 0 1024.80 27.70 1 -5 0 1043.40 27.70 1 -5 0 991.60 27.60 1 -5 0 997.10 27.70 -1 -5 0 1030.40 27.60 -1 -5 0 1015.80 27.60 1 -5 0 980.90 27.50 -1 -5 0 1037.20 27.70 1 -5 0 1038.00 27.50 1 -5 0 1032.30 27.70 1 5 0 1048.70 27.70 -1 5 0 1025.20 27.60 -1 5 0 990.70 27.50 1 5 0 1011.40 27.60 1 5 0 1024.60 27.70 1 5 0 1024.00 27.60 -1 5 0 976.80 27.40 -1 5 0 1008.40 27.70 1 5 0 1014.40 27.60 -1 5 0 999.30 27.70 -1 5 0 968.60 27.50 -1 5 0 1042.50 27.60 -1 5 0 999.30 27.50 -1 5 0 1036.10 27.70 2 -5 0 87.89 3.20 -2 -5 0 94.19 3.40 2 -5 0 90.29 3.00 2 -5 0 90.59 2.70 2 -5 0 88.29 3.10 2 -5 0 88.29 3.10 -2 -5 0 84.09 3.00 2 -5 0 94.39 2.90 2 -5 0 88.69 3.10 -2 -5 0 86.99 3.30 -2 -5 0 86.09 3.10 -2 -5 0 91.39 3.00 2 -5 0 95.09 3.30 2 -5 0 89.89 3.20 2 -5 0 95.19 3.20 2 -5 0 90.99 3.10 -2 5 0 91.89 2.60 2 5 0 87.39 2.90 -2 5 0 91.29 3.10 2 5 0 89.39 2.50 -2 5 0 91.49 3.20 -2 5 0 90.79 3.00 2 5 0 84.19 3.00 2 5 0 87.29 2.50 -2 5 0 91.19 3.30 -2 5 0 92.39 2.90 -2 5 0 86.39 3.20 2 5 0 85.09 3.20 2 5 0 85.99 3.10 -2 5 0 88.39 3.20 3 -5 0 444.06 12.20 -3 -5 0 432.96 12.40 -3 -5 0 444.66 12.70 3 -5 0 460.35 12.50 -3 -5 0 448.76 12.50 3 -5 0 459.95 12.50 -3 -5 0 434.86 12.10 3 -5 0 447.66 12.60 -3 -5 0 455.05 12.50 3 -5 0 442.56 12.50 -3 -5 0 436.86 12.60 -3 -5 0 434.46 12.30 3 -5 0 440.26 12.60 3 -5 0 436.76 12.60 -3 -5 0 451.05 12.50 -3 -5 0 448.86 12.30 3 -5 0 445.66 12.10 3 -5 0 401.96 12.90 3 -5 0 455.85 12.50 3 -5 0 461.15 12.60 -3 5 0 440.26 12.60 -3 5 0 440.36 12.60 3 5 0 434.86 12.20 -3 5 0 441.46 12.20 3 5 0 447.76 12.60 -3 5 0 444.16 12.50 3 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737.83 20.80 6 5 0 748.33 19.70 -6 5 0 730.73 20.90 -6 5 0 724.13 20.30 -6 5 0 719.03 20.60 -6 5 0 755.82 20.50 6 5 0 686.83 20.70 -6 5 0 723.93 20.70 7 -5 0 42.50 3.70 7 -5 0 42.70 4.20 -7 -5 0 44.30 2.50 7 -5 0 48.60 5.60 -7 -5 0 38.80 3.80 7 -5 0 37.40 3.40 -7 -5 0 40.30 3.70 -7 -5 0 42.80 3.30 7 -5 0 44.20 4.30 -7 -5 0 43.10 2.70 7 -5 0 35.40 3.40 -7 -5 0 38.90 3.30 7 -5 0 46.20 3.60 7 -5 0 28.70 3.10 -7 -5 0 34.90 3.90 7 -5 0 38.40 4.80 7 5 0 41.20 1.80 7 5 0 48.50 4.30 -7 5 0 41.90 2.90 7 5 0 39.70 2.90 -7 5 0 37.90 3.90 7 5 0 36.80 4.20 -7 5 0 36.40 3.40 -7 5 0 44.90 5.30 -7 5 0 43.30 4.30 -7 5 0 42.50 3.40 -7 5 0 37.30 4.20 -7 5 0 41.40 4.70 7 5 0 46.80 3.70 -7 5 0 43.10 4.30 7 5 0 38.20 3.10 -8 -5 0 456.15 14.20 8 -5 0 471.35 14.60 8 -5 0 448.16 14.30 8 -5 0 463.25 13.40 8 -5 0 445.56 13.60 8 -5 0 460.85 14.70 -8 -5 0 434.56 13.80 -8 -5 0 457.75 13.60 -8 -5 0 450.05 13.80 8 -5 0 457.85 13.70 -8 -5 0 444.16 13.80 -8 -5 0 460.35 12.90 -8 5 0 448.46 13.30 8 5 0 440.16 14.30 -8 5 0 430.86 13.50 8 5 0 459.95 13.50 -8 5 0 459.65 14.40 -8 5 0 453.55 13.60 8 5 0 424.56 13.40 -8 5 0 452.95 14.40 -8 5 0 462.25 14.80 8 5 0 465.95 13.80 -8 5 0 448.66 14.00 8 5 0 439.26 14.10 9 -5 0 0.00 3.80 -9 -5 0 3.50 3.50 9 -5 0 4.20 2.90 9 -5 0 3.10 2.80 9 -5 0 3.30 2.90 9 -5 0 2.60 4.20 -9 -5 0 2.70 4.00 9 -5 0 3.50 3.80 -9 -5 0 5.70 2.70 -9 -5 0 6.80 3.10 -9 -5 0 1.20 2.90 -9 -5 0 5.70 1.80 9 5 0 4.70 2.60 9 5 0 5.80 2.50 -9 5 0 2.30 4.30 9 5 0 6.20 3.30 9 5 0 7.20 3.70 9 5 0 2.90 3.40 -9 5 0 6.20 2.50 -9 5 0 5.20 2.80 -9 5 0 1.10 3.50 -9 5 0 2.30 3.10 10 -5 0 572.84 18.60 10 -5 0 530.05 16.40 10 -5 0 510.65 16.50 10 -5 0 542.65 17.80 -10 -5 0 559.14 17.50 -10 -5 0 513.85 16.90 -10 -5 0 522.65 17.00 10 -5 0 483.15 22.50 10 5 0 529.15 17.50 -10 5 0 539.35 16.60 10 5 0 528.05 16.50 -10 5 0 535.25 17.80 -10 5 0 548.95 18.50 -10 5 0 523.85 16.20 -11 -5 0 -4.40 4.50 -11 -5 0 -3.70 5.00 11 -5 0 5.20 4.50 11 -5 0 -0.10 5.50 11 -5 0 6.30 6.00 11 -5 0 1.70 3.90 -11 -5 0 3.20 4.20 11 5 0 5.90 5.30 -11 5 0 -0.90 4.40 -11 5 0 3.90 3.70 11 5 0 3.30 3.80 11 5 0 1.30 5.20 -11 5 0 2.20 4.70 -11 5 0 -2.20 6.10 -11 5 0 -4.10 9.20 -12 -5 0 46.80 6.50 12 -5 0 52.79 6.30 12 -5 0 38.80 8.00 12 -5 0 37.60 7.50 -12 -5 0 33.20 5.80 -12 -5 0 51.69 6.80 12 5 0 47.20 7.00 12 5 0 44.70 6.90 -12 5 0 39.90 6.50 -12 5 0 49.99 5.50 -12 5 0 34.10 8.30 12 5 0 44.30 5.90 -12 5 0 45.70 6.30 -13 -5 0 -10.60 6.90 -13 -5 0 -4.20 7.00 13 -5 0 17.00 7.60 13 -5 0 6.50 8.70 -13 -5 0 0.20 7.70 13 5 0 9.70 7.80 13 5 0 3.40 7.90 13 5 0 5.50 6.60 -13 5 0 12.10 7.40 0 -6 0 359.76 10.10 0 -6 0 362.36 10.10 0 -6 0 356.96 10.00 0 -6 0 349.77 9.70 0 -6 0 353.56 9.80 0 -6 0 357.86 10.00 0 -6 0 357.36 10.10 0 6 0 348.47 9.70 0 6 0 352.36 9.80 0 6 0 359.56 10.00 0 6 0 351.26 9.70 0 6 0 341.17 10.10 1 -6 0 501.45 14.40 1 -6 0 526.85 14.30 1 -6 0 532.65 14.40 1 -6 0 532.35 14.60 -1 -6 0 553.34 14.60 -1 -6 0 531.55 14.50 1 -6 0 521.25 14.40 1 -6 0 513.35 14.60 -1 -6 0 537.65 14.40 1 -6 0 521.35 14.60 -1 -6 0 507.35 14.50 1 -6 0 513.25 14.40 -1 -6 0 526.65 14.60 1 -6 0 516.45 14.60 -1 -6 0 568.34 14.60 1 -6 0 526.25 14.30 -1 6 0 504.85 14.60 -1 6 0 448.76 14.50 1 6 0 520.15 14.50 -1 6 0 509.55 14.20 -1 6 0 511.25 14.40 -1 6 0 521.15 14.30 -1 6 0 504.15 14.40 -1 6 0 547.65 14.70 1 6 0 529.55 14.50 1 6 0 518.05 14.60 -1 6 0 520.35 14.60 1 6 0 533.75 14.40 -2 -6 0 598.54 16.30 2 -6 0 598.14 16.50 -2 -6 0 623.34 16.40 2 -6 0 615.04 16.60 -2 -6 0 584.14 16.40 2 -6 0 590.24 16.40 -2 -6 0 616.84 16.60 2 -6 0 593.74 16.30 2 -6 0 494.95 16.80 2 -6 0 592.14 16.20 2 -6 0 590.34 16.10 -2 -6 0 583.44 16.50 -2 -6 0 605.74 16.40 2 -6 0 599.34 16.50 -2 6 0 592.84 16.00 -2 6 0 585.54 16.50 -2 6 0 594.54 16.60 -2 6 0 541.75 16.60 2 6 0 605.64 16.30 2 6 0 605.24 16.40 2 6 0 610.54 16.50 -2 6 0 575.64 16.30 -2 6 0 593.14 16.50 2 6 0 587.54 16.60 3 -6 0 155.38 5.00 3 -6 0 154.18 5.20 -3 -6 0 145.19 5.10 -3 -6 0 142.99 4.90 -3 -6 0 142.49 4.30 -3 -6 0 148.19 4.80 3 -6 0 162.78 5.00 3 -6 0 152.38 5.00 3 -6 0 158.78 5.00 -3 -6 0 150.48 4.40 3 -6 0 151.78 4.60 3 -6 0 152.68 5.00 3 -6 0 155.98 5.20 -3 -6 0 141.89 5.00 -3 -6 0 149.19 5.40 -3 -6 0 150.88 4.70 3 -6 0 151.38 5.10 3 -6 0 155.18 5.00 -3 -6 0 139.79 5.30 3 -6 0 155.58 4.40 -3 6 0 151.68 4.90 3 6 0 150.78 4.30 3 6 0 147.59 5.00 -3 6 0 153.28 5.00 3 6 0 150.18 4.60 -3 6 0 149.09 5.00 -3 6 0 152.98 4.40 -3 6 0 143.99 4.90 -3 6 0 155.68 4.70 3 6 0 142.99 5.10 -3 6 0 152.68 5.30 -3 6 0 153.68 4.90 3 6 0 153.58 4.30 4 -6 0 48.80 3.00 -4 -6 0 53.39 2.70 -4 -6 0 49.90 2.70 4 -6 0 50.09 3.10 -4 -6 0 52.59 3.20 4 -6 0 47.50 3.00 -4 -6 0 46.20 3.50 -4 -6 0 53.99 2.80 4 -6 0 48.40 3.20 -4 -6 0 50.39 2.10 4 -6 0 43.60 3.60 -4 -6 0 54.59 2.50 4 -6 0 48.10 2.90 4 -6 0 48.70 2.10 4 -6 0 44.40 2.90 4 -6 0 52.99 2.30 -4 -6 0 52.99 2.10 -4 -6 0 50.49 3.10 4 -6 0 50.79 3.30 -4 -6 0 54.39 3.80 -4 6 0 44.50 2.80 4 6 0 53.59 2.00 4 6 0 53.79 2.00 4 6 0 51.69 3.00 -4 6 0 45.80 3.30 -4 6 0 50.99 3.10 -4 6 0 50.19 2.50 4 6 0 51.59 3.20 -4 6 0 50.79 2.10 -4 6 0 50.49 3.20 -4 6 0 43.00 2.90 -4 6 0 49.80 3.00 4 6 0 52.49 2.10 -4 6 0 47.90 2.80 -5 -6 0 121.09 4.20 5 -6 0 133.49 5.30 5 -6 0 130.39 5.30 5 -6 0 122.39 5.00 5 -6 0 128.59 5.40 -5 -6 0 116.29 4.10 5 -6 0 139.09 4.30 5 -6 0 120.79 5.10 -5 -6 0 112.19 4.80 -5 -6 0 114.39 3.70 -5 -6 0 119.99 3.90 -5 -6 0 121.99 4.20 5 -6 0 123.29 5.30 -5 -6 0 116.89 4.70 -5 -6 0 123.59 4.50 -5 -6 0 127.19 5.90 -5 -6 0 131.19 6.40 -5 -6 0 122.79 4.50 5 -6 0 125.79 5.00 5 -6 0 128.09 4.90 5 -6 0 129.09 4.70 -5 6 0 132.99 4.80 -5 6 0 132.19 5.20 -5 6 0 128.09 4.20 5 6 0 126.39 4.10 -5 6 0 131.29 5.00 -5 6 0 132.29 4.50 5 6 0 121.19 4.90 -5 6 0 130.89 5.30 5 6 0 124.39 3.90 5 6 0 116.79 4.00 -5 6 0 127.89 4.70 5 6 0 112.19 5.00 -5 6 0 127.79 5.00 6 -6 0 284.17 9.70 -6 -6 0 301.17 8.80 -6 -6 0 280.87 10.20 -6 -6 0 306.97 9.20 -6 -6 0 288.47 8.80 6 -6 0 276.77 8.80 6 -6 0 277.67 9.00 -6 -6 0 296.77 9.40 6 -6 0 286.67 9.40 -6 -6 0 298.77 8.60 -6 -6 0 295.07 8.70 -6 -6 0 293.77 8.60 -6 -6 0 290.37 8.70 6 -6 0 286.57 9.20 6 -6 0 286.37 9.80 6 -6 0 285.57 9.50 6 -6 0 291.07 9.50 6 -6 0 290.77 9.70 6 6 0 306.27 8.30 -6 6 0 295.87 9.30 -6 6 0 295.27 8.70 6 6 0 298.87 8.70 -6 6 0 275.07 9.60 6 6 0 281.27 8.60 6 6 0 292.87 9.50 -6 6 0 290.47 9.10 -6 6 0 299.87 9.70 6 6 0 298.67 8.40 -6 6 0 291.07 9.00 -6 6 0 278.07 9.40 6 6 0 294.47 9.50 -6 6 0 287.37 9.40 -7 -6 0 56.99 3.90 7 -6 0 57.89 5.20 7 -6 0 59.79 4.70 7 -6 0 60.09 4.40 7 -6 0 58.19 3.80 -7 -6 0 59.29 3.30 -7 -6 0 55.89 3.60 -7 -6 0 60.79 4.60 -7 -6 0 55.99 4.10 -7 -6 0 61.79 3.60 7 -6 0 62.19 4.30 -7 -6 0 59.99 4.00 7 -6 0 57.99 5.10 7 -6 0 56.99 6.30 7 6 0 67.59 4.80 7 6 0 58.69 4.60 -7 6 0 56.09 3.90 -7 6 0 68.19 4.70 -7 6 0 54.99 4.70 7 6 0 53.29 3.70 -7 6 0 65.09 5.30 7 6 0 54.79 3.20 -7 6 0 60.49 3.20 -7 6 0 60.19 3.90 -7 6 0 62.49 4.60 7 6 0 58.19 3.40 -7 6 0 60.09 4.70 -8 -6 0 192.38 7.10 8 -6 0 200.08 8.50 -8 -6 0 193.28 7.60 8 -6 0 191.48 8.70 -8 -6 0 199.78 6.30 8 -6 0 200.38 7.10 8 -6 0 186.18 8.20 8 -6 0 193.98 7.60 -8 -6 0 199.98 8.00 -8 -6 0 199.18 7.10 8 -6 0 175.68 9.50 -8 -6 0 186.58 7.50 -8 -6 0 192.48 7.20 -8 6 0 190.68 7.80 8 6 0 196.18 7.90 8 6 0 177.38 6.80 -8 6 0 195.48 9.80 8 6 0 200.78 7.00 -8 6 0 179.78 8.40 -8 6 0 193.88 7.20 -8 6 0 199.08 7.20 8 6 0 192.58 7.50 8 6 0 196.18 8.00 -8 6 0 203.88 8.30 -8 6 0 189.38 6.80 9 -6 0 0.90 3.10 9 -6 0 -1.50 4.00 9 -6 0 2.80 4.00 9 -6 0 -0.60 2.80 -9 -6 0 1.20 3.20 -9 -6 0 1.60 2.70 -9 -6 0 3.20 2.80 -9 -6 0 1.90 3.20 9 -6 0 -2.60 4.00 -9 6 0 1.80 2.70 9 6 0 1.00 2.20 9 6 0 3.50 3.60 -9 6 0 0.50 3.20 -9 6 0 2.70 4.00 9 6 0 -2.60 2.60 9 6 0 -2.70 3.60 9 6 0 -5.30 3.10 -9 6 0 -1.20 3.80 -9 6 0 2.40 2.80 10 -6 0 76.89 8.90 -10 -6 0 77.69 6.80 10 -6 0 97.49 8.80 -10 -6 0 86.39 6.70 -10 -6 0 83.79 7.80 10 -6 0 92.79 7.10 10 -6 0 86.09 6.80 10 -6 0 91.79 10.10 10 6 0 83.79 6.10 -10 6 0 74.29 6.80 -10 6 0 77.79 8.60 -10 6 0 89.49 6.70 -10 6 0 80.69 6.40 10 6 0 80.79 8.10 10 6 0 86.59 7.90 -10 6 0 85.29 7.60 11 -6 0 81.69 8.10 11 -6 0 88.49 10.20 11 -6 0 76.69 8.30 11 -6 0 87.59 10.40 -11 -6 0 80.29 8.30 -11 -6 0 76.99 8.20 11 -6 0 66.99 7.50 -11 -6 0 63.89 6.20 -11 6 0 78.59 7.60 -11 6 0 76.79 8.70 11 6 0 80.59 7.30 -11 6 0 72.89 8.20 11 6 0 65.39 6.40 -11 6 0 92.99 7.70 11 6 0 62.69 6.30 -11 6 0 72.29 7.70 12 -6 0 39.40 6.40 -12 -6 0 41.40 6.30 12 -6 0 50.29 8.40 -12 -6 0 45.50 6.30 -12 -6 0 42.40 7.10 -12 6 0 51.09 7.20 -12 6 0 29.50 5.80 12 6 0 43.70 5.70 12 6 0 50.99 7.40 12 6 0 35.80 6.80 -12 6 0 48.80 5.80 -13 -6 0 0.90 7.20 -13 -6 0 6.80 8.40 13 -6 0 6.00 7.80 13 -6 0 4.10 8.90 -13 -6 0 0.90 7.30 -13 6 0 9.00 7.80 13 6 0 22.80 8.50 13 6 0 3.60 6.40 13 6 0 2.10 8.10 0 -7 0 0.90 1.00 0 -7 0 1.50 1.20 0 -7 0 -0.20 1.00 0 -7 0 0.80 1.30 0 -7 0 1.40 1.10 0 -7 0 0.40 0.70 0 -7 0 0.50 0.70 0 -7 0 0.70 0.50 0 -7 0 -0.40 1.20 0 -7 0 0.10 1.00 0 7 0 0.50 0.60 0 7 0 1.70 0.60 0 7 0 0.50 1.10 0 7 0 0.60 0.60 0 7 0 0.70 0.90 1 -7 0 51.09 2.10 -1 -7 0 57.19 2.60 1 -7 0 55.39 2.80 -1 -7 0 55.49 2.90 -1 -7 0 54.59 2.80 1 -7 0 49.70 2.10 1 -7 0 53.99 2.80 -1 -7 0 51.69 2.70 1 -7 0 48.70 2.20 -1 -7 0 54.29 2.60 1 -7 0 51.59 2.00 1 -7 0 52.69 2.60 1 -7 0 52.69 2.40 -1 -7 0 55.39 2.30 1 -7 0 49.00 2.60 1 -7 0 50.29 2.20 -1 -7 0 56.29 2.60 -1 7 0 57.09 1.90 -1 7 0 50.99 2.10 -1 7 0 55.09 2.90 1 7 0 53.99 2.40 -1 7 0 51.29 2.60 -1 7 0 51.99 2.20 1 7 0 55.69 1.60 -1 7 0 48.50 2.60 1 7 0 50.69 1.70 1 7 0 50.39 2.60 -1 7 0 51.09 2.00 -1 7 0 48.90 2.00 2 -7 0 14.90 1.30 -2 -7 0 16.90 1.70 2 -7 0 19.30 1.90 2 -7 0 17.10 1.70 2 -7 0 18.60 1.80 2 -7 0 12.90 1.50 -2 -7 0 17.90 1.50 -2 -7 0 19.40 1.60 2 -7 0 10.30 1.30 2 -7 0 16.20 1.30 -2 -7 0 17.40 2.00 2 -7 0 19.50 1.80 -2 -7 0 19.60 1.70 2 -7 0 15.40 1.80 -2 -7 0 22.30 2.00 2 -7 0 11.30 1.40 -2 7 0 11.50 1.40 -2 7 0 16.20 1.00 -2 7 0 14.50 1.20 -2 7 0 14.30 1.50 -2 7 0 14.80 1.60 2 7 0 15.90 1.70 -2 7 0 15.30 1.80 -2 7 0 16.30 1.40 2 7 0 18.30 2.00 2 7 0 18.40 1.70 -2 7 0 15.20 1.40 2 7 0 16.50 1.80 -2 7 0 14.40 1.60 3 -7 0 842.62 23.80 3 -7 0 899.81 24.30 3 -7 0 865.11 24.40 3 -7 0 875.21 24.20 -3 -7 0 801.32 23.60 3 -7 0 886.21 24.30 -3 -7 0 886.61 23.60 -3 -7 0 883.81 24.10 -3 -7 0 876.31 24.30 -3 -7 0 901.01 24.00 -3 -7 0 879.31 24.40 3 -7 0 896.31 24.30 -3 -7 0 890.21 24.20 3 -7 0 891.21 24.20 -3 -7 0 865.41 24.20 3 -7 0 850.31 24.20 3 -7 0 890.31 24.10 3 -7 0 879.31 24.20 -3 -7 0 878.41 24.20 3 -7 0 870.71 23.70 -3 -7 0 877.31 24.20 -3 7 0 889.11 24.40 -3 7 0 895.31 24.10 -3 7 0 847.62 24.20 3 7 0 868.61 24.30 -3 7 0 865.11 23.60 3 7 0 885.31 24.00 3 7 0 892.51 23.60 -3 7 0 856.41 24.30 3 7 0 847.82 23.60 -3 7 0 880.61 24.30 -3 7 0 878.71 23.90 -3 7 0 863.71 24.10 3 7 0 883.71 24.20 -3 7 0 820.02 24.20 -4 -7 0 559.94 15.60 4 -7 0 572.84 16.00 4 -7 0 550.14 16.00 4 -7 0 560.54 16.00 4 -7 0 561.64 15.50 -4 -7 0 547.45 15.90 -4 -7 0 549.45 16.00 4 -7 0 568.74 15.30 -4 -7 0 563.94 16.20 4 -7 0 565.54 15.90 -4 -7 0 531.85 16.10 -4 -7 0 554.54 15.90 -4 -7 0 532.15 15.30 4 -7 0 546.35 16.10 -4 -7 0 550.24 15.80 4 -7 0 565.34 15.90 4 -7 0 567.44 16.00 -4 -7 0 546.45 15.70 -4 -7 0 554.04 15.30 4 -7 0 566.64 16.00 4 -7 0 545.25 16.00 4 7 0 544.25 16.10 -4 7 0 575.54 15.60 -4 7 0 549.95 16.00 -4 7 0 566.64 15.80 4 7 0 560.84 15.30 -4 7 0 563.54 16.10 -4 7 0 555.74 15.90 4 7 0 552.44 15.50 -4 7 0 550.34 16.00 4 7 0 563.84 15.30 -4 7 0 542.95 16.20 -4 7 0 562.34 15.90 4 7 0 564.34 15.90 -4 7 0 562.64 15.30 5 -7 0 1349.66 37.80 5 -7 0 1326.77 37.60 -5 -7 0 1369.56 37.70 -5 -7 0 1350.26 37.30 5 -7 0 1372.16 38.00 5 -7 0 1399.86 37.30 -5 -7 0 1368.36 37.50 5 -7 0 1343.67 37.70 -5 -7 0 1293.07 37.30 5 -7 0 1392.36 38.00 -5 -7 0 1336.37 37.90 5 -7 0 1373.06 37.90 5 -7 0 1481.05 38.20 5 -7 0 1419.46 37.90 -5 -7 0 1369.56 37.40 -5 -7 0 1345.37 37.70 -5 -7 0 1379.56 38.00 -5 -7 0 1405.26 37.30 -5 7 0 1372.26 38.20 -5 7 0 1357.76 37.20 5 7 0 1316.57 37.20 -5 7 0 1375.26 37.70 5 7 0 1344.97 37.90 5 7 0 1373.96 37.80 -5 7 0 1396.66 37.40 -5 7 0 1356.16 37.80 5 7 0 1359.96 37.20 -5 7 0 1393.46 37.90 -5 7 0 1348.57 37.70 -5 7 0 1367.46 38.00 5 7 0 1385.06 37.20 6 -7 0 353.96 10.60 6 -7 0 365.76 11.40 -6 -7 0 365.86 10.70 -6 -7 0 358.16 10.50 -6 -7 0 350.66 10.70 -6 -7 0 341.07 11.20 6 -7 0 360.76 11.20 6 -7 0 355.06 11.60 -6 -7 0 368.86 10.50 -6 -7 0 344.27 10.50 -6 -7 0 362.66 11.00 6 -7 0 351.46 11.60 6 -7 0 359.96 11.60 -6 7 0 348.17 11.30 -6 7 0 352.06 11.50 6 7 0 353.16 10.40 -6 7 0 374.86 10.20 6 7 0 362.86 11.30 -6 7 0 363.66 11.10 6 7 0 365.86 10.40 6 7 0 369.26 10.20 6 7 0 351.16 11.40 -6 7 0 361.96 10.40 -6 7 0 357.96 11.30 -6 7 0 351.16 11.00 -6 7 0 371.96 10.80 7 -7 0 1068.99 29.70 -7 -7 0 1062.09 30.00 -7 -7 0 1078.99 29.60 7 -7 0 1077.59 30.10 7 -7 0 1063.59 30.60 -7 -7 0 1009.10 30.30 7 -7 0 1103.29 30.50 -7 -7 0 1070.79 29.30 -7 -7 0 1056.89 29.70 -7 -7 0 1044.70 29.20 7 -7 0 1052.99 30.50 7 -7 0 1074.39 30.60 -7 -7 0 1066.29 29.50 -7 7 0 1095.39 29.40 -7 7 0 1051.09 30.20 7 7 0 1116.89 29.60 -7 7 0 1056.09 29.80 7 7 0 1054.59 30.40 -7 7 0 1053.99 30.00 7 7 0 1090.39 30.20 7 7 0 1033.00 29.60 -7 7 0 1079.99 29.50 -7 7 0 1102.39 30.70 -7 7 0 1056.19 30.40 -7 7 0 1111.09 30.20 -8 -7 0 290.57 10.70 -8 -7 0 302.57 9.60 8 -7 0 304.27 10.30 8 -7 0 303.47 11.50 -8 -7 0 295.87 8.40 -8 -7 0 300.27 10.30 -8 -7 0 292.57 9.70 -8 -7 0 299.27 9.40 8 -7 0 310.97 9.70 8 -7 0 282.17 12.00 -8 -7 0 248.78 10.00 8 -7 0 291.17 12.30 8 -7 0 288.17 11.10 -8 -7 0 293.37 9.70 -8 -7 0 296.67 10.70 -8 7 0 305.97 9.60 8 7 0 307.77 10.80 -8 7 0 305.67 9.30 -8 7 0 291.37 11.10 -8 7 0 283.27 10.50 -8 7 0 314.97 11.50 8 7 0 320.87 9.50 -8 7 0 299.57 10.00 8 7 0 317.77 10.90 8 7 0 291.67 9.50 -8 7 0 297.67 10.90 9 -7 0 626.14 19.70 9 -7 0 599.64 19.20 -9 -7 0 620.54 18.40 9 -7 0 619.24 18.40 -9 -7 0 573.54 17.90 9 -7 0 601.64 17.90 -9 -7 0 599.74 17.20 9 -7 0 593.14 19.30 -9 -7 0 586.34 18.00 -9 -7 0 574.94 18.80 -9 7 0 610.64 19.90 -9 7 0 588.64 18.00 9 7 0 600.54 18.90 9 7 0 613.14 17.70 9 7 0 583.34 17.70 -9 7 0 613.74 17.80 9 7 0 617.54 18.80 -9 7 0 610.94 19.20 -9 7 0 606.94 18.70 10 -7 0 82.69 7.40 -10 -7 0 73.79 6.60 10 -7 0 65.19 6.80 10 -7 0 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264.17 8.90 -5 -13 0 250.67 9.60 -5 -13 0 277.27 10.00 5 -13 0 255.47 10.10 -5 -13 0 275.17 9.40 5 -13 0 244.98 10.50 -5 13 0 246.18 9.90 -5 13 0 262.47 9.50 -5 13 0 239.48 9.80 -6 -13 0 11.30 2.90 -6 -13 0 6.30 3.40 -6 -13 0 11.70 4.10 -6 -13 0 12.60 1.70 -6 -13 0 9.00 3.70 6 -13 0 16.90 4.30 6 -13 0 19.20 4.50 6 -13 0 13.00 4.00 6 -13 0 13.40 2.50 -6 -13 0 13.60 1.50 6 13 0 14.10 3.50 -6 13 0 15.00 4.00 -6 13 0 12.90 3.90 6 13 0 13.10 1.30 -6 13 0 11.20 3.60 6 13 0 13.20 1.60 -7 -13 0 115.69 5.10 7 -13 0 110.39 8.60 7 -13 0 119.89 6.00 7 -13 0 110.39 8.90 -7 -13 0 115.89 7.50 -7 -13 0 123.59 7.90 -7 -13 0 114.59 4.70 -7 -13 0 136.29 8.30 -7 -13 0 119.59 6.50 7 13 0 122.49 7.90 -7 13 0 128.29 8.10 7 13 0 118.19 4.30 7 13 0 93.69 5.50 -7 13 0 122.69 8.30 8 -13 0 21.70 5.60 -8 -13 0 21.90 4.90 -8 -13 0 27.10 4.70 8 -13 0 30.80 6.20 -8 -13 0 25.20 2.70 -8 -13 0 18.40 5.20 -8 -13 0 20.70 3.00 8 -13 0 37.50 6.40 8 13 0 23.70 2.40 -8 13 0 29.50 5.60 -8 13 0 23.90 5.30 8 13 0 24.10 2.80 -8 13 0 19.80 5.40 8 13 0 30.70 5.00 -9 -13 0 174.78 8.40 9 -13 0 158.78 13.60 -9 -13 0 175.68 10.80 9 -13 0 189.28 13.40 -9 -13 0 180.48 11.80 9 -13 0 195.28 12.70 -9 13 0 181.28 12.30 9 13 0 188.18 10.70 9 13 0 185.68 7.90 9 13 0 169.58 12.30 -9 13 0 183.08 11.40 -9 13 0 200.38 11.80 10 -13 0 -2.30 8.30 -10 -13 0 1.70 4.20 10 -13 0 10.20 7.60 -10 -13 0 -6.60 6.40 -10 -13 0 -1.60 7.20 10 -13 0 -2.70 8.20 10 13 0 -9.10 7.60 -10 13 0 4.10 7.10 -10 13 0 4.00 6.90 10 13 0 -1.30 6.40 -10 13 0 -3.80 7.90 10 13 0 3.90 3.90 11 -13 0 56.09 9.70 -11 -13 0 64.69 9.40 -11 -13 0 48.80 5.90 11 -13 0 67.49 10.70 -11 -13 0 64.19 8.50 11 -13 0 56.79 11.70 -11 13 0 55.69 8.90 -11 13 0 49.20 10.10 -11 13 0 55.69 9.40 11 13 0 49.80 8.60 11 13 0 43.00 5.60 0 -14 0 92.69 5.70 0 -14 0 94.49 5.30 0 -14 0 85.19 6.10 0 -14 0 89.99 4.40 0 -14 0 80.59 3.80 0 -14 0 81.69 5.70 0 -14 0 78.99 6.40 0 -14 0 84.29 3.90 0 14 0 89.59 3.60 0 14 0 78.79 5.80 0 14 0 86.59 3.70 0 14 0 90.59 5.10 -1 -14 0 767.22 21.60 1 -14 0 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0 89.09 6.50 -4 15 0 75.79 6.80 -4 15 0 79.89 6.90 -4 15 0 72.89 7.30 -5 -15 0 15.20 4.00 -5 -15 0 18.30 4.30 5 -15 0 18.90 5.10 -5 -15 0 17.00 3.80 -5 -15 0 14.90 4.80 5 -15 0 14.00 3.80 5 -15 0 11.50 4.60 -5 -15 0 16.30 5.00 -5 -15 0 11.70 4.20 -5 15 0 14.70 3.50 -5 15 0 13.00 4.60 -5 15 0 13.60 4.50 -6 -15 0 285.37 11.80 -6 -15 0 264.17 11.00 -6 -15 0 272.77 12.60 -6 -15 0 263.37 10.40 6 -15 0 273.77 12.40 6 -15 0 273.27 12.60 6 -15 0 249.88 11.60 -6 -15 0 279.57 12.20 -6 15 0 259.77 11.20 -6 15 0 264.67 12.00 -6 15 0 261.57 11.70 -7 -15 0 9.40 4.80 7 -15 0 8.70 5.80 -7 -15 0 9.30 5.30 -7 -15 0 12.00 5.60 7 -15 0 0.70 5.20 -7 -15 0 14.20 4.30 7 -15 0 -1.20 6.00 -7 -15 0 7.30 1.80 -7 15 0 2.60 5.50 -7 15 0 -0.90 5.30 -7 15 0 8.20 5.00 -8 -15 0 185.58 11.40 8 -15 0 211.58 13.60 -8 -15 0 175.58 7.00 8 -15 0 189.88 14.00 -8 -15 0 181.88 7.40 8 -15 0 183.78 13.70 -8 -15 0 192.08 12.40 -8 15 0 204.08 12.90 -8 15 0 174.98 11.80 -8 15 0 187.88 12.40 -9 -15 0 25.00 7.00 9 -15 0 23.20 8.80 -9 -15 0 34.90 8.10 -9 -15 0 26.60 4.00 9 -15 0 22.70 8.90 9 -15 0 27.80 8.40 9 15 0 23.20 6.90 -9 15 0 25.90 8.40 -9 15 0 23.00 7.40 -9 15 0 25.20 7.70 9 15 0 27.00 2.80 9 15 0 23.30 3.40 0 -16 0 1195.48 32.50 0 -16 0 1192.28 32.80 0 -16 0 1141.09 33.90 0 -16 0 1184.48 33.20 0 -16 0 1145.49 32.70 0 -16 0 1205.88 33.70 0 16 0 1195.18 32.30 0 16 0 1201.08 33.40 0 16 0 1180.58 34.00 0 16 0 1164.88 32.50 -1 -16 0 5.40 3.90 -1 -16 0 6.40 1.60 1 -16 0 7.50 2.40 -1 -16 0 3.60 2.90 1 -16 0 3.80 3.60 -1 -16 0 6.70 2.90 -1 -16 0 7.70 3.70 1 -16 0 6.00 3.50 1 -16 0 8.40 3.00 -1 -16 0 11.40 3.70 -1 16 0 7.30 2.10 1 16 0 7.50 3.20 -1 16 0 2.90 4.40 1 16 0 7.10 1.70 -1 16 0 6.90 3.40 1 16 0 7.00 1.40 2 -16 0 474.45 14.00 2 -16 0 471.35 14.30 -2 -16 0 466.95 15.50 2 -16 0 452.85 14.40 -2 -16 0 470.55 15.20 2 -16 0 457.45 15.60 -2 -16 0 469.55 15.30 -2 -16 0 453.25 14.50 -2 -16 0 480.05 12.90 2 -16 0 477.85 15.50 -2 -16 0 452.25 13.10 -2 16 0 477.05 15.00 -2 16 0 434.96 14.10 -2 16 0 475.85 13.90 -2 16 0 463.15 15.70 -3 -16 0 107.99 8.50 3 -16 0 90.89 8.10 3 -16 0 92.09 8.10 -3 -16 0 91.19 7.20 -3 -16 0 83.39 7.20 3 -16 0 88.39 6.30 -3 -16 0 100.99 8.50 -3 -16 0 106.59 7.70 3 -16 0 94.29 5.50 -3 -16 0 97.39 6.80 -3 16 0 108.19 8.20 -3 16 0 83.99 5.90 -3 16 0 97.99 7.20 -4 -16 0 526.35 17.90 -4 -16 0 545.25 17.30 4 -16 0 548.25 18.00 -4 -16 0 555.64 17.20 4 -16 0 519.05 16.90 4 -16 0 552.04 17.90 -4 -16 0 521.85 16.90 -4 -16 0 540.05 17.10 -4 -16 0 520.55 18.00 -4 16 0 507.95 17.70 -4 16 0 512.85 16.60 -4 16 0 540.05 17.30 -5 -16 0 2.70 6.30 5 -16 0 -1.70 5.30 -5 -16 0 0.00 4.10 5 -16 0 -8.90 5.10 -5 -16 0 5.40 5.30 -5 -16 0 5.50 4.30 -5 -16 0 2.30 4.80 5 -16 0 -0.90 4.00 -5 -16 0 1.40 5.30 -5 16 0 -2.80 4.70 -5 16 0 -0.70 3.70 -5 16 0 0.50 5.00 -6 -16 0 32.30 6.30 6 -16 0 16.60 5.10 -6 -16 0 25.90 5.50 6 -16 0 20.10 6.10 -6 -16 0 23.50 5.30 -6 -16 0 25.00 6.70 -6 -16 0 25.10 4.90 6 -16 0 24.80 6.40 -6 16 0 31.40 6.10 -6 16 0 24.50 5.80 -6 16 0 20.50 4.70 7 -16 0 3.90 6.90 -7 -16 0 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3.90 -1 17 0 7.60 2.80 -2 -17 0 17.70 4.60 2 -17 0 18.50 3.30 -2 -17 0 20.30 4.60 -2 -17 0 17.60 3.90 2 -17 0 18.50 5.20 -2 -17 0 19.20 4.90 2 -17 0 23.50 4.90 -2 17 0 16.60 3.00 -2 17 0 12.40 2.30 -2 17 0 16.20 5.00 -2 17 0 14.90 4.30 -3 -17 0 -0.40 4.50 -3 -17 0 -3.80 4.40 3 -17 0 0.90 5.00 3 -17 0 -4.30 4.70 -3 -17 0 1.50 3.90 -3 -17 0 -1.40 5.90 3 -17 0 0.20 3.40 -3 -17 0 -1.60 4.30 -3 17 0 -2.90 4.30 -3 17 0 0.20 4.90 -3 17 0 1.00 3.10 -4 -17 0 289.77 11.60 -4 -17 0 274.17 12.80 -4 -17 0 296.57 13.50 4 -17 0 290.87 13.00 4 -17 0 262.27 13.00 4 -17 0 270.97 11.40 -4 -17 0 241.78 16.00 -4 -17 0 283.37 11.90 -4 17 0 281.07 11.90 -4 17 0 289.77 12.60 -4 17 0 267.07 10.90 -5 -17 0 183.18 10.70 5 -17 0 178.18 11.90 -5 -17 0 158.78 10.00 5 -17 0 146.09 11.60 -5 -17 0 152.38 10.30 5 -17 0 142.49 10.10 -5 -17 0 140.89 12.40 -5 17 0 154.78 9.30 -5 17 0 153.68 11.00 -5 17 0 162.28 10.40 6 -17 0 189.38 13.30 6 -17 0 177.98 13.10 6 -17 0 163.08 11.70 -6 -17 0 171.38 11.90 -6 -17 0 169.08 13.60 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12.10 -7 -12 4 392.26 11.60 -7 -12 4 397.86 13.60 7 -12 -4 400.26 14.20 -7 12 4 348.87 14.90 7 12 -4 395.06 11.50 -7 12 4 394.96 13.40 7 12 -4 397.56 12.70 7 12 -4 375.96 11.40 -7 12 4 401.06 13.50 7 12 -4 400.36 13.90 6 -12 -4 195.38 8.60 -6 -12 4 198.48 6.50 6 -12 -4 198.98 8.40 6 -12 -4 199.38 7.50 -6 -12 4 200.18 8.80 -6 -12 4 187.98 8.50 6 -12 -4 189.88 8.80 -6 -12 4 192.78 6.20 -6 -12 4 195.98 7.40 6 12 -4 201.28 6.30 -6 12 4 197.28 8.40 6 12 -4 198.48 6.10 -6 12 4 205.98 8.60 -6 12 4 193.18 8.20 6 12 -4 193.78 8.70 -5 -12 4 67.29 4.70 -5 -12 4 64.09 2.80 5 -12 -4 54.69 5.90 -5 -12 4 65.49 6.40 -5 -12 4 61.19 5.50 -5 -12 4 63.89 3.10 5 -12 -4 62.29 5.30 5 -12 -4 53.59 6.00 5 -12 -4 66.49 4.60 5 -12 -4 56.29 5.10 -5 12 4 61.59 4.90 -5 12 4 66.09 5.40 5 12 -4 66.39 5.70 5 12 -4 62.99 2.50 -5 12 4 54.09 4.90 -5 12 4 63.39 5.50 -5 12 4 62.99 6.90 5 12 -4 64.49 3.00 -4 -12 4 668.63 18.10 -4 -12 4 648.64 19.70 -4 -12 4 660.43 19.30 4 -12 -4 654.13 19.10 -4 -12 4 657.73 18.90 -4 -12 4 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7 12 1995.60 56.39 -1 7 -12 2130.69 56.79 1 7 12 2034.20 56.59 -1 7 -12 2056.39 56.59 -1 7 -12 2129.09 56.69 -1 7 -12 2073.49 55.69 1 7 12 2076.29 56.19 -1 7 -12 2095.79 55.99 -1 7 -12 2054.79 56.69 1 7 12 2005.60 56.39 1 7 12 2104.19 56.49 1 7 12 2146.59 56.39 -2 -7 -12 940.71 27.50 -2 -7 -12 941.71 26.00 -2 -7 -12 919.71 26.50 2 -7 12 929.81 26.90 2 -7 12 948.41 26.20 -2 -7 -12 930.91 26.10 2 -7 12 964.80 27.10 2 -7 12 955.40 26.70 -2 -7 -12 938.61 26.60 2 -7 12 944.11 27.00 2 -7 12 930.41 26.80 -2 7 -12 920.91 26.70 -2 7 -12 934.01 26.00 -2 7 -12 990.10 26.90 2 7 12 887.21 26.30 2 7 12 933.41 25.90 2 7 12 1012.60 27.20 2 7 12 930.21 26.60 2 7 12 976.70 26.00 2 7 12 908.01 26.30 -2 7 -12 903.31 26.50 2 7 12 941.21 26.40 -2 7 -12 935.71 26.50 3 -7 12 1074.49 30.30 -3 -7 -12 1059.19 29.70 -3 -7 -12 1094.89 30.60 3 -7 12 1097.89 31.10 3 -7 12 1113.89 30.60 -3 -7 -12 1067.99 30.50 -3 -7 -12 1056.49 30.60 3 -7 12 1070.69 31.00 -3 -7 -12 1064.49 30.80 3 -7 12 1048.30 30.80 -3 -7 -12 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14 28.80 3.40 7 5 14 36.10 4.60 -7 5 -14 34.70 4.40 7 5 14 27.70 4.40 -7 5 -14 28.40 5.00 -7 5 -14 27.80 4.40 -8 -5 -14 319.77 18.00 -8 -5 -14 389.86 14.80 -8 -5 -14 396.36 12.90 8 -5 14 399.46 12.80 8 -5 14 399.66 16.70 8 -5 14 393.46 14.50 8 -5 14 401.46 16.60 -8 -5 -14 326.07 16.40 -8 5 -14 400.86 12.90 8 5 14 348.37 14.30 8 5 14 393.16 14.50 -8 5 -14 389.76 14.40 8 5 14 379.16 12.70 -8 5 -14 381.46 15.70 -8 5 -14 397.66 16.80 -9 -5 -14 42.30 6.70 -9 -5 -14 41.40 6.80 9 -5 14 40.50 6.70 9 -5 14 45.90 6.20 9 -5 14 31.30 8.40 -9 -5 -14 38.80 6.60 -9 -5 -14 46.70 5.00 -9 5 -14 40.60 5.80 9 5 14 33.50 6.40 -9 5 -14 46.10 6.20 -9 5 -14 39.50 5.00 9 5 14 48.10 6.50 -9 5 -14 40.60 8.50 9 5 14 45.80 4.50 -10 -5 -14 257.27 15.30 -10 -5 -14 250.17 15.50 10 -5 14 279.07 15.20 10 -5 14 279.77 14.30 -10 -5 -14 264.67 15.00 -10 -5 -14 256.47 17.00 -10 5 -14 287.27 14.50 10 5 14 291.07 11.40 10 5 14 274.97 14.90 10 5 14 274.97 14.80 -10 5 -14 267.57 13.60 -11 -5 -14 24.00 7.30 11 -5 14 16.00 9.10 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-28 292.57 14.70 1 2 28 268.77 13.80 -1 2 -28 293.17 13.00 1 2 28 304.67 15.90 1 2 28 303.67 13.80 -2 -2 -28 7.60 6.50 2 -2 28 8.50 5.90 2 -2 28 -4.10 6.70 -2 -2 -28 17.10 7.00 -2 -2 -28 6.90 9.10 2 2 28 0.40 6.00 -2 2 -28 1.70 6.20 2 2 28 9.00 7.80 -2 2 -28 7.70 5.80 -3 -2 -28 270.17 13.90 -3 -2 -28 238.78 17.10 3 -2 28 242.58 14.20 -3 -2 -28 266.57 14.90 -3 2 -28 260.17 14.90 3 2 28 228.38 16.00 -3 2 -28 236.28 14.90 3 2 28 256.97 13.30 3 2 28 240.08 13.50 -4 -2 -28 47.80 8.10 -4 -2 -28 41.30 8.70 -4 -2 -28 47.70 9.30 4 -2 28 55.09 8.30 -4 2 -28 56.39 8.80 4 2 28 39.60 9.10 4 2 28 27.00 7.20 4 2 28 45.70 7.40 -5 -2 -28 228.68 15.90 -5 -2 -28 199.28 16.30 5 -2 28 192.98 15.50 5 2 28 203.58 14.80 5 2 28 211.18 23.10 5 2 28 191.78 14.30 -5 2 -28 180.48 16.20 7 -3 -28 288.27 17.80 -7 3 28 279.97 21.50 -6 -3 28 26.40 8.00 6 -3 -28 26.10 7.50 -6 -3 28 22.70 6.60 -6 -3 28 21.20 8.10 6 -3 -28 25.20 6.40 -6 3 28 21.80 7.40 6 3 -28 17.60 6.70 6 3 -28 19.20 7.10 6 3 -28 25.70 7.20 -6 3 28 14.80 6.10 5 -3 -28 112.99 10.50 -5 -3 28 121.39 11.10 5 -3 -28 128.59 12.80 -5 -3 28 143.19 10.80 -5 -3 28 120.89 13.30 -5 -3 28 129.49 12.40 -5 3 28 131.69 10.40 5 3 -28 118.09 10.50 5 3 -28 100.89 8.30 -5 3 28 115.69 11.70 5 3 -28 105.09 8.30 4 -3 -28 66.39 7.40 -4 -3 28 62.49 6.40 -4 -3 28 60.89 6.90 -4 -3 28 56.79 7.60 4 -3 -28 67.09 6.40 -4 -3 28 48.60 8.30 4 3 -28 56.89 7.50 -4 3 28 58.99 6.90 4 3 -28 64.39 6.90 4 3 -28 64.59 6.90 -4 3 28 55.29 6.30 -3 -3 28 45.20 5.60 3 -3 -28 40.60 7.00 -3 -3 28 58.29 7.30 -3 -3 28 42.30 6.40 -3 -3 28 30.20 11.60 3 -3 -28 43.60 6.10 3 3 -28 44.40 6.40 -3 3 28 49.60 6.00 -3 3 28 34.20 6.10 3 3 -28 46.90 6.90 3 3 -28 36.50 5.90 -2 -3 28 5.20 6.00 2 -3 -28 -4.40 6.00 2 -3 -28 -6.20 7.20 -2 -3 28 5.20 5.80 -2 -3 28 12.90 7.30 2 -3 -28 -4.50 5.40 -2 -3 28 0.00 5.00 2 3 -28 4.30 5.80 -2 3 28 1.20 5.30 2 3 -28 3.40 7.10 -2 3 28 4.10 5.50 2 3 -28 6.90 5.50 -2 3 28 3.40 6.70 1 -3 -28 2.80 5.80 -1 -3 28 4.30 7.50 -1 -3 28 0.50 5.90 -1 -3 28 -3.50 4.90 1 -3 -28 7.70 6.60 1 -3 -28 5.60 6.20 -1 -3 28 -5.70 6.00 -1 3 28 5.80 5.40 1 3 -28 2.60 5.80 1 3 -28 4.30 5.30 1 3 -28 15.80 6.90 -1 3 28 5.00 5.30 -1 3 28 12.50 6.90 0 -3 28 5.70 6.00 0 -3 -28 11.00 7.00 0 -3 -28 6.70 5.10 0 -3 28 4.90 6.00 0 -3 -28 4.40 6.00 0 -3 -28 1.20 6.20 0 -3 28 8.10 6.30 0 3 28 2.60 6.80 0 3 -28 -11.20 7.10 0 3 28 2.60 5.20 0 3 -28 2.40 6.00 0 3 28 17.20 5.60 -1 -3 -28 13.70 6.50 1 -3 28 12.60 6.60 -1 -3 -28 17.70 5.90 -1 -3 -28 14.00 6.90 1 -3 28 15.30 6.20 -1 -3 -28 2.70 10.90 -1 3 -28 17.20 5.70 -1 3 -28 11.50 6.30 1 3 28 18.50 6.00 1 3 28 17.10 7.20 2 -3 28 -0.20 6.80 -2 -3 -28 9.10 6.70 -2 -3 -28 -4.90 8.30 2 -3 28 6.90 6.00 -2 -3 -28 -5.90 6.80 2 3 28 5.50 6.00 2 3 28 -3.80 7.90 -2 3 -28 3.80 6.60 -3 -3 -28 101.09 8.70 3 -3 28 106.19 9.20 -3 -3 -28 81.89 9.70 -3 -3 -28 108.19 9.60 -3 3 -28 96.29 8.80 3 3 28 98.69 9.10 3 3 28 105.09 11.40 -4 -3 -28 -2.10 9.60 4 -3 28 0.90 7.90 -4 -3 -28 3.90 8.00 -4 -3 -28 7.90 8.10 4 3 28 3.00 8.50 -4 3 -28 -1.90 7.60 4 3 28 -3.90 6.90 4 3 28 3.60 6.90 -5 -3 -28 109.89 10.90 5 -3 28 107.89 13.70 -5 -3 -28 109.79 12.40 -5 -3 -28 145.09 14.80 -5 3 -28 134.89 15.50 5 3 28 97.89 10.70 5 3 28 94.29 9.50 5 3 28 124.09 14.30 -6 -4 28 1.40 7.70 6 -4 -28 1.00 7.50 -6 -4 28 -6.10 7.20 -6 -4 28 7.40 7.80 -6 4 28 -7.80 5.80 6 4 -28 -8.40 6.80 -6 4 28 9.40 7.20 6 4 -28 1.90 6.60 6 4 -28 5.40 7.30 5 -4 -28 85.89 8.20 -5 -4 28 78.79 7.50 -5 -4 28 86.69 8.70 -5 -4 28 85.19 8.10 -5 -4 28 95.09 8.00 5 -4 -28 85.89 10.30 5 4 -28 103.69 12.00 -5 4 28 104.99 8.30 5 4 -28 81.19 7.70 5 4 -28 108.59 11.20 -5 4 28 105.09 10.60 4 -4 -28 82.29 7.90 4 -4 -28 68.39 6.60 -4 -4 28 70.39 6.60 -4 -4 28 68.69 7.90 -4 -4 28 65.39 8.30 -4 -4 28 59.59 7.30 4 4 -28 56.89 7.00 -4 4 28 56.99 6.80 4 4 -28 65.09 7.80 -4 4 28 73.69 6.70 4 4 -28 66.09 7.00 -3 -4 28 229.38 13.40 -3 -4 28 223.18 14.90 -3 -4 28 221.28 11.70 3 -4 -28 214.58 11.80 -3 -4 28 230.28 12.60 3 -4 -28 225.48 12.80 3 4 -28 197.48 11.80 -3 4 28 198.58 11.90 3 4 -28 206.28 11.70 3 4 -28 229.88 13.40 -3 4 28 210.08 11.50 -2 -4 28 155.78 13.50 -2 -4 28 157.88 12.00 2 -4 -28 141.59 11.10 -2 -4 28 161.48 12.40 2 -4 -28 161.18 12.00 2 -4 -28 147.59 13.20 2 4 -28 153.38 12.50 -2 4 28 155.38 10.50 2 4 -28 163.18 11.20 2 4 -28 163.28 10.30 -2 4 28 148.89 10.60 -2 4 28 148.39 13.30 -1 -4 28 200.98 11.10 -1 -4 28 196.48 13.20 -1 -4 28 184.28 12.80 1 -4 -28 195.18 11.80 1 -4 -28 191.08 10.40 -1 -4 28 221.88 18.00 1 -4 -28 206.48 13.90 1 -4 -28 193.28 12.60 1 4 -28 197.48 11.70 -1 4 28 180.88 10.70 1 4 -28 150.78 16.90 -1 4 28 190.28 11.60 0 -4 -28 319.37 14.30 0 -4 28 318.67 14.80 0 -4 -28 308.77 17.10 0 -4 28 312.17 16.30 0 -4 28 315.17 15.00 0 -4 -28 310.37 14.70 0 -4 -28 306.87 13.40 0 4 -28 303.77 14.60 0 4 28 320.47 14.10 0 4 28 298.17 15.30 0 4 28 332.77 13.20 0 4 -28 308.77 18.60 0 4 -28 313.37 13.10 1 -4 28 112.19 11.50 -1 -4 -28 80.19 7.80 -1 -4 -28 79.19 7.70 1 -4 28 110.89 12.70 -1 -4 -28 78.79 8.20 -1 -4 -28 92.59 10.60 1 4 28 84.39 8.30 -1 4 -28 92.29 8.10 1 4 28 78.89 7.00 -1 4 -28 72.89 10.10 2 -4 28 189.48 13.80 -2 -4 -28 183.48 13.30 -2 -4 -28 196.98 14.00 -2 -4 -28 197.28 15.90 2 -4 28 194.28 13.00 2 4 28 187.58 14.30 -2 4 -28 168.28 13.80 2 4 28 193.08 11.80 -3 -4 -28 106.39 9.40 3 -4 28 71.59 7.90 -3 -4 -28 109.79 10.30 3 -4 28 88.99 9.40 -3 -4 -28 113.49 9.20 3 4 28 102.29 9.30 3 4 28 88.99 8.10 -3 4 -28 79.79 8.20 -4 -4 -28 188.68 15.90 -4 -4 -28 173.58 18.00 -4 -4 -28 171.18 15.00 4 -4 28 149.69 15.10 4 4 28 169.88 13.60 -4 4 -28 207.68 15.20 4 4 28 179.58 16.40 4 4 28 199.48 13.90 6 -5 -28 25.90 8.50 -6 -5 28 35.50 8.30 -6 -5 28 30.00 7.60 -6 -5 28 18.20 8.40 -6 5 28 31.90 6.70 6 5 -28 27.00 7.60 6 5 -28 27.60 6.90 6 5 -28 37.10 7.70 -6 5 28 36.50 7.70 5 -5 -28 22.00 8.20 -5 -5 28 24.50 7.10 -5 -5 28 9.70 7.50 -5 -5 28 14.20 6.80 -5 -5 28 18.10 7.80 5 -5 -28 24.20 7.70 5 5 -28 32.30 7.10 -5 5 28 15.50 6.30 5 5 -28 10.70 6.70 5 5 -28 10.10 6.80 -5 5 28 24.20 7.00 -4 -5 28 253.77 13.30 -4 -5 28 221.98 12.90 -4 -5 28 242.98 14.60 4 -5 -28 246.38 12.50 4 -5 -28 220.88 13.70 -4 -5 28 245.18 14.90 4 5 -28 261.67 12.70 -4 5 28 234.58 13.70 -4 5 28 231.38 12.40 4 5 -28 228.98 13.10 4 5 -28 250.17 14.10 3 -5 -28 20.30 6.00 -3 -5 28 20.60 8.10 -3 -5 28 19.10 7.70 3 -5 -28 25.90 7.20 -3 -5 28 21.60 6.50 -3 -5 28 24.00 6.80 3 -5 -28 24.90 9.00 -3 5 28 33.10 6.60 -3 5 28 22.40 7.00 3 5 -28 15.20 5.90 3 5 -28 22.50 6.10 3 5 -28 16.30 7.10 -3 5 28 25.10 6.00 2 -5 -28 41.50 7.80 -2 -5 28 42.20 7.10 2 -5 -28 37.20 7.20 2 -5 -28 42.20 6.50 -2 -5 28 35.50 6.50 -2 -5 28 58.19 7.70 2 -5 -28 47.10 6.40 -2 -5 28 46.30 7.20 2 5 -28 52.49 6.20 -2 5 28 50.39 6.60 2 5 -28 52.69 6.70 2 5 -28 52.09 7.60 -2 5 28 44.00 7.30 -2 5 28 53.69 6.30 -1 -5 28 42.20 7.70 -1 -5 28 55.79 7.50 1 -5 -28 62.99 7.20 -1 -5 28 52.39 7.40 1 -5 -28 61.69 8.40 1 -5 -28 62.49 7.70 -1 -5 28 56.19 6.40 -1 5 28 50.79 6.20 -1 5 28 55.09 7.60 1 5 -28 54.59 5.60 1 5 -28 60.49 7.80 -1 5 28 57.69 6.40 1 5 -28 48.00 6.50 0 -5 -28 -1.30 6.60 0 -5 28 6.00 6.70 0 -5 -28 8.60 5.90 0 -5 28 9.50 8.40 0 -5 -28 -7.00 6.40 0 -5 28 9.80 7.10 0 -5 -28 2.40 7.60 0 5 28 7.60 5.60 0 5 -28 1.90 7.20 0 5 -28 12.60 5.90 0 5 28 6.00 5.50 0 5 28 8.90 6.50 -1 -5 -28 10.50 6.90 1 -5 28 2.30 6.60 -1 -5 -28 4.80 6.20 1 -5 28 -1.70 7.80 1 -5 28 7.20 7.60 -1 -5 -28 8.10 7.10 -1 -5 -28 -1.20 7.30 1 5 28 4.20 5.80 1 5 28 4.50 7.10 -1 5 -28 3.20 6.50 -1 5 -28 4.20 5.40 1 5 28 1.10 5.80 -1 5 -28 -8.90 7.70 -2 -5 -28 13.40 7.90 2 -5 28 1.50 6.80 -2 -5 -28 6.90 7.30 2 -5 28 10.20 7.70 -2 -5 -28 -5.50 7.20 2 5 28 1.10 6.80 -2 5 -28 2.90 6.00 2 5 28 15.20 6.50 -2 5 -28 -2.40 6.90 -3 -5 -28 4.90 8.00 -3 -5 -28 -11.20 8.50 3 -5 28 1.60 8.10 3 -5 28 8.50 7.10 -3 -5 -28 -5.10 8.00 3 5 28 5.10 6.90 -3 5 -28 3.70 7.20 3 5 28 -1.30 6.70 -4 -5 -28 75.89 10.50 -4 -5 -28 80.09 9.40 -4 -5 -28 67.99 9.80 4 -5 28 78.39 9.80 4 5 28 87.59 8.90 4 5 28 75.89 8.30 -4 5 -28 54.49 8.70 4 5 28 80.79 9.60 5 -6 -28 -0.30 7.40 -5 -6 28 7.60 8.70 -5 -6 28 2.50 6.80 -5 -6 28 -2.20 7.10 -5 6 28 0.40 7.20 5 6 -28 -3.30 6.80 -5 6 28 7.60 6.20 5 6 -28 3.10 6.70 5 6 -28 -2.70 7.30 4 -6 -28 493.75 20.00 -4 -6 28 479.15 24.80 4 -6 -28 488.25 19.30 -4 -6 28 505.55 18.30 -4 -6 28 501.85 20.10 -4 -6 28 468.05 18.70 4 6 -28 498.85 19.50 -4 6 28 477.15 18.70 -4 6 28 486.85 17.90 4 6 -28 490.05 17.90 4 6 -28 474.65 18.00 -3 -6 28 9.40 7.70 3 -6 -28 -2.50 6.80 3 -6 -28 3.30 6.00 -3 -6 28 11.60 6.80 3 -6 -28 -7.00 7.00 -3 -6 28 7.40 6.40 -3 -6 28 7.40 7.60 3 6 -28 -3.30 7.00 -3 6 28 3.20 6.40 -3 6 28 1.70 7.20 -3 6 28 -2.40 5.80 3 6 -28 2.50 5.70 3 6 -28 8.60 6.00 2 -6 -28 170.58 11.80 -2 -6 28 171.18 13.50 -2 -6 28 153.28 13.60 2 -6 -28 204.38 11.90 2 -6 -28 189.68 13.80 -2 -6 28 182.18 14.50 -2 -6 28 166.18 12.10 2 -6 -28 144.09 13.30 -2 6 28 183.68 11.70 -2 6 28 179.28 13.10 2 6 -28 179.88 11.90 2 6 -28 182.68 13.60 -2 6 28 174.38 11.20 -1 -6 28 33.80 7.70 -1 -6 28 30.50 7.40 1 -6 -28 37.40 8.00 1 -6 -28 24.30 7.40 1 -6 -28 35.50 6.90 1 -6 -28 30.10 6.60 -1 -6 28 30.60 7.70 1 6 -28 25.50 7.80 -1 6 28 26.30 6.00 -1 6 28 36.40 6.20 1 6 -28 34.80 6.70 -1 6 28 26.70 7.00 0 -6 28 285.27 14.70 0 -6 28 309.97 17.50 0 -6 -28 305.27 14.30 0 -6 -28 274.77 15.00 0 -6 -28 300.37 16.30 0 -6 28 308.37 15.90 0 -6 -28 310.47 14.90 0 6 -28 291.17 14.50 0 6 28 299.17 13.30 0 6 28 310.27 15.50 0 6 -28 306.17 16.10 0 6 28 313.17 14.10 1 -6 28 28.80 7.80 -1 -6 -28 39.20 7.10 1 -6 28 21.80 7.40 1 -6 28 26.90 9.00 -1 -6 -28 26.30 8.20 -1 -6 -28 36.50 7.90 -1 -6 -28 39.50 7.50 -1 6 -28 21.10 6.60 1 6 28 31.60 6.30 -1 6 -28 21.10 6.20 1 6 28 26.10 7.70 -1 6 -28 33.40 8.20 2 -6 28 361.26 16.60 -2 -6 -28 330.17 16.40 -2 -6 -28 328.87 17.90 -2 -6 -28 376.96 16.90 2 -6 28 338.57 17.40 -2 -6 -28 338.87 17.10 -2 6 -28 326.07 15.00 2 6 28 316.17 16.70 -2 6 -28 322.37 16.10 -2 6 -28 387.16 26.60 2 6 28 325.37 15.40 3 -6 28 39.00 8.10 3 -6 28 22.10 8.50 -3 -6 -28 17.90 8.60 -3 -6 -28 26.40 9.50 -3 -6 -28 29.60 8.60 -3 6 -28 16.10 7.50 -3 6 -28 26.40 7.40 3 6 28 42.30 8.90 3 6 28 30.20 7.20 -4 -6 -28 40.40 9.40 -4 -6 -28 37.00 9.80 -4 6 -28 28.70 9.60 4 6 28 37.00 8.30 -5 -7 28 3.20 9.20 -5 -7 28 14.20 7.50 -5 -7 28 15.70 8.30 5 -7 -28 16.00 7.90 5 7 -28 15.70 7.20 5 7 -28 8.80 7.00 -5 7 28 5.40 6.80 -5 7 28 17.00 7.80 5 7 -28 7.20 7.00 -4 -7 28 57.09 9.10 4 -7 -28 51.99 8.70 -4 -7 28 69.79 8.30 4 -7 -28 65.49 10.30 -4 -7 28 68.79 8.10 -4 -7 28 50.69 7.80 4 7 -28 40.60 7.90 -4 7 28 55.89 6.80 -4 7 28 50.59 7.70 -4 7 28 67.59 7.80 4 7 -28 66.19 7.60 3 -7 -28 18.40 8.20 3 -7 -28 25.70 7.90 -3 -7 28 26.70 7.20 -3 -7 28 22.50 7.80 3 -7 -28 25.70 6.50 -3 -7 28 21.50 7.60 -3 -7 28 17.50 8.00 -3 7 28 20.90 6.80 3 7 -28 11.20 6.40 3 7 -28 18.40 6.90 -3 7 28 23.70 6.80 -3 7 28 25.90 6.40 -2 -7 28 50.29 8.00 -2 -7 28 52.19 7.70 2 -7 -28 51.19 7.20 2 -7 -28 34.90 8.10 2 -7 -28 48.80 7.10 -2 -7 28 50.59 7.40 2 -7 -28 40.70 7.40 -2 -7 28 49.40 8.30 2 7 -28 46.30 6.90 -2 7 28 39.70 6.70 2 7 -28 51.69 7.90 -2 7 28 39.60 6.90 -2 7 28 47.50 6.70 1 -7 -28 3.70 7.10 1 -7 -28 5.80 7.70 -1 -7 28 16.80 7.70 -1 -7 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7.40 -3 7 -28 22.60 8.10 -4 -8 28 0.00 8.30 4 -8 -28 8.00 8.10 4 -8 -28 12.50 7.30 -4 -8 28 15.30 8.10 -4 -8 28 7.50 8.80 -4 -8 28 10.40 8.50 -4 8 28 22.80 7.70 4 8 -28 12.50 7.40 -4 8 28 11.40 7.30 -4 8 28 23.30 6.90 4 8 -28 23.20 7.80 -3 -8 28 220.48 13.90 3 -8 -28 206.08 15.80 3 -8 -28 227.68 13.90 -3 -8 28 195.08 15.30 3 -8 -28 213.38 14.70 -3 -8 28 216.58 15.40 -3 -8 28 197.48 15.60 -3 8 28 196.98 13.80 -3 8 28 229.08 13.00 3 8 -28 203.98 14.50 3 8 -28 215.98 13.10 -3 8 28 212.58 13.40 -2 -8 28 -2.40 8.10 2 -8 -28 7.10 7.40 2 -8 -28 -2.20 7.30 -2 -8 28 3.40 8.00 -2 -8 28 2.20 6.90 2 -8 -28 -4.80 7.50 -2 -8 28 8.30 8.10 2 8 -28 1.00 6.70 -2 8 28 -8.60 6.40 -2 8 28 -4.80 6.50 2 8 -28 6.20 6.90 -2 8 28 -3.50 6.80 1 -8 -28 220.88 14.60 1 -8 -28 226.58 15.40 -1 -8 28 240.88 15.80 -1 -8 28 208.88 15.70 1 -8 -28 227.98 15.30 -1 -8 28 257.97 16.70 1 -8 -28 224.78 14.10 1 8 -28 217.28 13.70 -1 8 28 206.68 13.10 -1 8 28 231.38 14.70 1 8 -28 233.58 15.00 -1 8 28 201.58 13.10 0 -8 -28 23.60 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231.78 19.20 -3 -5 -29 264.47 16.70 3 -5 29 244.48 18.00 3 5 29 264.07 18.00 -3 5 -29 249.88 17.00 3 5 29 272.47 17.30 -4 -6 29 13.10 8.70 -4 -6 29 14.90 7.50 -4 -6 29 8.00 8.40 -4 -6 29 3.00 7.50 4 -6 -29 -3.50 8.10 4 6 -29 4.50 7.90 4 6 -29 10.60 7.10 4 6 -29 14.00 7.20 -4 6 29 8.10 6.60 -4 6 29 10.40 7.40 -3 -6 29 252.37 14.50 -3 -6 29 236.48 15.30 3 -6 -29 239.08 14.20 -3 -6 29 254.67 17.00 -3 -6 29 260.67 15.60 3 -6 -29 244.08 15.10 3 6 -29 260.47 14.10 -3 6 29 223.98 13.50 3 6 -29 252.37 15.60 -3 6 29 262.27 14.20 -2 -6 29 28.50 8.30 -2 -6 29 22.50 8.20 -2 -6 29 11.50 8.00 -2 -6 29 22.50 7.10 2 -6 -29 14.40 6.70 2 -6 -29 16.90 7.50 2 -6 -29 23.10 8.20 -2 6 29 20.00 6.50 2 6 -29 19.40 7.20 -2 6 29 20.20 6.70 2 6 -29 12.10 7.40 -2 6 29 16.60 8.10 1 -6 -29 121.79 14.60 1 -6 -29 110.79 9.80 -1 -6 29 143.99 14.30 1 -6 -29 135.29 13.80 -1 -6 29 118.19 11.90 -1 -6 29 120.79 9.80 1 -6 -29 128.09 12.50 -1 -6 29 115.09 10.90 -1 6 29 120.59 11.90 -1 6 29 113.79 8.30 1 6 -29 110.69 9.30 -1 6 29 115.99 14.10 1 6 -29 121.69 12.50 0 -6 -29 23.30 7.60 0 -6 29 3.40 8.40 0 -6 -29 7.00 8.10 0 -6 29 5.90 7.80 0 -6 29 6.80 9.30 0 -6 -29 1.60 7.70 0 -6 -29 -0.10 7.20 0 6 29 7.90 6.50 0 6 29 17.50 6.40 0 6 -29 1.50 8.70 0 6 -29 7.00 7.20 0 6 29 14.20 7.80 -1 -6 -29 21.00 9.00 1 -6 29 30.30 9.00 -1 -6 -29 12.00 7.80 -1 -6 -29 34.10 8.40 1 -6 29 29.10 8.10 -1 -6 -29 25.30 8.10 -1 6 -29 18.50 7.50 1 6 29 20.90 8.20 1 6 29 28.30 7.10 -2 -6 -29 0.50 8.40 -2 -6 -29 -0.80 8.60 -2 -6 -29 11.10 8.00 2 -6 29 12.30 8.70 -2 -6 -29 7.50 8.60 2 -6 29 0.80 8.00 2 6 29 0.90 6.80 2 6 29 2.30 8.10 -2 6 -29 -3.70 7.90 -3 -7 29 -2.60 8.30 -3 -7 29 10.10 7.70 -3 -7 29 21.20 8.90 -3 -7 29 3.30 8.00 3 -7 -29 -6.80 8.20 -3 7 29 1.60 7.20 3 7 -29 -2.70 7.40 -3 7 29 0.30 6.50 3 7 -29 8.10 7.10 -3 7 29 0.00 7.30 -2 -7 29 14.30 8.50 2 -7 -29 22.50 8.60 -2 -7 29 19.40 8.50 2 -7 -29 20.90 8.70 -2 -7 29 24.10 7.70 -2 -7 29 24.40 9.00 2 -7 -29 36.00 7.20 2 7 -29 15.50 8.20 -2 7 29 21.50 7.30 2 7 -29 9.40 6.80 -2 7 29 27.10 7.00 -2 7 29 27.80 7.00 -1 -7 29 71.69 9.00 -1 -7 29 81.19 9.90 -1 -7 29 72.99 9.50 1 -7 -29 67.19 9.10 1 -7 -29 72.79 9.00 1 -7 -29 76.89 8.30 1 -7 -29 77.39 8.60 -1 7 29 66.69 7.40 -1 7 29 76.59 9.00 -1 7 29 82.89 7.70 1 7 -29 75.79 9.20 1 7 -29 73.49 8.20 0 -7 29 145.29 14.70 0 -7 -29 117.29 13.70 0 -7 -29 124.59 15.00 0 -7 29 127.79 10.20 0 -7 -29 120.19 9.90 0 -7 -29 115.19 14.00 0 -7 29 139.29 17.10 0 7 29 134.69 11.90 0 7 -29 137.59 12.80 0 7 -29 123.69 15.50 0 7 29 137.29 14.20 1 -7 29 131.39 11.20 -1 -7 -29 153.08 14.30 -1 -7 -29 150.78 14.50 1 -7 29 117.79 11.70 -1 -7 -29 139.99 15.50 1 -7 29 154.08 15.50 -1 -7 -29 133.09 16.00 -1 7 -29 166.18 12.90 -1 7 -29 134.09 11.90 -1 7 -29 133.09 13.10 1 7 29 141.29 14.60 1 7 29 129.59 12.20 -2 -8 29 28.80 9.30 1 -8 -29 -5.00 8.40 -1 -8 29 10.40 8.80 1 -8 -29 10.50 8.70 -1 -8 29 6.70 9.00 -1 -8 29 9.70 8.70 1 -8 -29 3.30 8.20 -1 8 29 3.90 6.90 1 8 -29 2.60 8.80 -1 8 29 5.10 7.20 1 8 -29 5.90 10.50 -1 8 29 3.00 8.20 0 -8 -29 40.30 8.60 0 -8 29 30.70 9.40 0 8 29 23.00 8.50 0 8 -29 16.40 10.80 -5 0 30 12.10 8.00 5 0 -30 15.30 7.10 5 0 -30 3.10 7.70 -5 0 30 -8.00 6.70 4 0 -30 14.40 6.80 -4 0 30 26.30 6.90 4 0 -30 28.10 7.70 -4 0 30 20.10 7.70 -3 0 30 11.10 7.10 3 0 -30 -3.60 7.20 3 0 -30 2.60 6.70 -3 0 30 -0.50 6.70 2 0 -30 58.09 7.80 -2 0 30 70.39 7.80 -2 0 30 74.99 7.70 2 0 -30 71.29 7.60 -1 0 30 0.90 6.50 -1 0 30 -4.10 6.80 1 0 -30 -4.60 6.90 1 0 -30 -1.70 6.60 0 0 30 173.38 12.30 0 0 30 182.68 13.70 0 0 -30 169.08 14.00 0 0 -30 191.58 13.00 1 0 30 6.20 6.90 1 0 30 7.30 6.50 -1 0 -30 4.00 7.10 -1 0 -30 3.70 8.40 2 0 30 147.49 14.10 -2 0 -30 148.29 13.50 -2 0 -30 148.89 14.40 -3 0 -30 -2.90 8.50 -3 0 -30 0.80 7.50 5 -1 -30 42.70 7.90 -5 -1 30 57.29 7.60 -5 -1 30 61.89 8.80 5 -1 -30 44.20 7.50 5 1 -30 53.39 7.70 -5 1 30 44.30 8.30 -5 1 30 54.99 7.40 5 1 -30 39.40 8.00 4 -1 -30 -0.30 6.90 4 -1 -30 27.60 8.10 -4 -1 30 12.80 8.00 -4 -1 30 18.80 6.80 4 1 -30 18.40 6.70 -4 1 30 14.10 6.90 -4 1 30 13.60 7.50 4 1 -30 14.20 7.20 3 -1 -30 166.18 13.60 -3 -1 30 154.88 13.30 -3 -1 30 163.58 12.90 3 -1 -30 193.08 12.90 3 1 -30 166.98 12.70 -3 1 30 144.19 12.80 3 1 -30 183.98 12.80 -3 1 30 168.28 12.10 -2 -1 30 109.99 12.40 2 -1 -30 138.89 12.10 -2 -1 30 122.39 12.70 2 -1 -30 126.59 12.00 -2 1 30 146.09 12.50 -2 1 30 140.69 11.80 2 1 -30 134.99 12.50 2 1 -30 142.09 12.10 1 -1 -30 48.70 7.50 -1 -1 30 44.10 7.50 1 -1 -30 33.90 7.60 -1 -1 30 31.30 7.20 1 1 -30 38.40 7.00 -1 1 30 45.80 7.00 -1 1 30 33.10 7.00 1 1 -30 47.30 7.30 0 -1 30 141.49 13.20 0 -1 30 171.58 12.40 0 -1 -30 164.18 12.90 0 -1 -30 154.18 13.50 0 1 30 154.08 12.60 0 1 30 195.68 12.40 0 1 -30 150.98 13.60 0 1 -30 158.38 12.50 -1 -1 -30 102.09 8.80 1 -1 30 120.49 13.50 1 -1 30 116.39 11.90 -1 -1 -30 119.79 13.60 -1 1 -30 95.19 8.80 -1 1 -30 118.39 12.60 1 1 30 106.19 9.00 1 1 30 101.59 10.40 2 -1 30 93.79 8.80 -2 -1 -30 101.29 9.10 -2 -1 -30 105.19 9.70 -2 1 -30 120.19 13.70 -2 1 -30 90.49 8.10 2 1 30 104.79 9.40 -3 -1 -30 1.70 9.00 3 -1 30 10.40 11.90 -3 1 -30 10.60 10.70 -4 -2 30 18.80 7.10 -4 -2 30 18.20 7.80 4 -2 -30 6.90 7.70 4 -2 -30 6.50 6.80 -4 2 30 16.50 7.50 4 2 -30 20.40 7.20 -4 2 30 16.00 6.70 4 2 -30 16.60 7.00 -3 -2 30 35.40 7.60 3 -2 -30 22.80 7.40 -3 -2 30 22.50 7.80 3 -2 -30 31.50 7.40 3 2 -30 28.40 7.00 3 2 -30 20.60 6.90 -3 2 30 23.20 6.70 -3 2 30 23.40 7.20 2 -2 -30 12.10 7.50 2 -2 -30 5.30 6.50 -2 -2 30 4.40 7.30 -2 -2 30 -1.00 6.90 2 2 -30 -3.20 6.70 -2 2 30 -7.50 6.50 -2 2 30 -4.70 6.60 2 2 -30 1.70 6.80 -1 -2 30 402.86 17.20 1 -2 -30 395.56 17.20 -1 -2 30 382.76 16.70 1 -2 -30 371.16 16.60 -1 2 30 361.26 16.00 1 2 -30 380.66 16.60 1 2 -30 367.46 16.00 -1 2 30 381.46 16.00 0 -2 30 3.90 7.50 0 -2 -30 3.80 7.10 0 -2 -30 -2.20 7.20 0 -2 30 9.40 7.20 0 2 -30 6.20 6.70 0 2 -30 4.00 7.00 0 2 30 5.30 6.40 0 2 30 3.80 6.70 -1 -2 -30 147.39 13.90 1 -2 30 162.38 12.90 -1 -2 -30 142.39 13.60 1 -2 30 150.48 14.20 -1 2 -30 118.39 13.40 -1 2 -30 133.99 12.00 1 2 30 149.88 13.20 -2 -2 -30 14.10 7.90 2 -2 30 7.50 7.70 -2 -2 -30 11.00 8.20 -2 2 -30 3.70 8.00 2 2 30 5.20 7.30 -4 -3 30 18.30 7.40 -4 -3 30 28.10 8.20 4 -3 -30 35.10 8.20 4 -3 -30 22.30 7.10 -4 3 30 20.30 7.50 4 3 -30 7.60 7.30 -4 3 30 24.10 6.80 4 3 -30 15.00 7.80 -3 -3 30 352.46 16.40 3 -3 -30 361.06 16.30 -3 -3 30 376.56 17.30 3 -3 -30 348.57 16.60 3 3 -30 382.16 16.40 3 3 -30 344.57 15.80 -3 3 30 349.87 15.60 -3 3 30 361.16 16.30 2 -3 -30 91.29 8.10 2 -3 -30 79.79 8.80 -2 -3 30 88.49 8.70 -2 -3 30 104.49 8.70 -2 3 30 104.89 8.20 2 3 -30 115.79 11.70 -2 3 30 95.49 7.90 2 3 -30 102.79 12.10 -1 -3 30 278.17 15.30 1 -3 -30 297.67 14.90 1 -3 -30 285.77 14.90 -1 -3 30 273.17 14.70 -1 3 30 287.47 14.10 1 3 -30 268.77 14.70 1 3 -30 283.57 14.00 -1 3 30 277.17 14.70 0 -3 30 16.60 7.40 0 -3 -30 11.60 7.50 0 -3 30 14.90 7.90 0 -3 -30 18.80 7.80 0 3 30 28.20 6.50 0 3 30 18.50 7.10 0 3 -30 16.50 7.50 -1 -3 -30 44.80 8.30 1 -3 30 36.80 8.10 1 -3 30 34.40 7.80 -1 -3 -30 48.70 8.60 -1 3 -30 45.40 8.40 1 3 30 42.80 7.60 -2 -3 -30 34.50 8.40 2 -3 30 39.50 8.70 -2 -3 -30 44.40 8.90 2 3 30 29.60 7.80 -2 3 -30 37.20 8.30 4 -4 -30 -4.60 7.90 -4 -4 30 -0.30 7.40 4 -4 -30 -6.60 6.90 -4 -4 30 -7.30 7.80 -4 4 30 11.00 6.80 -4 4 30 5.00 7.50 4 4 -30 -3.00 7.30 4 4 -30 10.50 7.40 4 4 -30 -3.60 10.80 -3 -4 30 28.30 8.00 3 -4 -30 33.60 7.50 3 -4 -30 24.70 8.30 -3 -4 30 30.70 8.10 3 4 -30 22.70 7.40 -3 4 30 31.50 6.90 3 4 -30 21.30 7.30 3 4 -30 28.80 12.40 -3 4 30 34.70 7.60 -2 -4 30 216.88 14.80 -2 -4 30 229.38 14.80 2 -4 -30 238.78 14.70 2 -4 -30 245.68 14.20 -2 4 30 203.58 13.30 -2 4 30 251.77 13.80 2 4 -30 239.78 12.50 2 4 -30 233.88 14.60 -1 -4 30 75.89 8.50 1 -4 -30 63.69 8.50 -1 -4 30 75.09 8.50 1 -4 -30 71.29 8.50 -1 4 30 66.39 7.70 -1 4 30 70.49 7.70 1 4 -30 67.59 7.90 0 -4 30 173.48 14.80 0 -4 -30 178.58 14.40 0 -4 30 176.98 14.30 0 -4 -30 200.58 14.70 0 4 30 176.58 13.40 0 4 30 178.68 12.70 0 4 -30 176.58 13.30 -1 -4 -30 85.39 9.00 1 -4 30 99.69 9.70 -1 -4 -30 94.19 9.40 1 -4 30 132.39 13.30 1 4 30 50.19 13.70 -1 4 -30 96.19 9.10 1 4 30 111.39 12.30 -2 -4 -30 182.28 15.90 2 -4 30 173.18 15.60 -2 -4 -30 163.08 14.90 2 -4 30 202.78 18.30 2 4 30 154.08 15.30 2 4 30 191.88 20.60 -2 4 -30 162.98 18.50 -3 -5 30 33.80 9.70 -3 -5 30 41.10 9.00 3 -5 -30 59.69 9.00 3 -5 -30 55.39 7.90 -3 -5 30 49.50 8.20 -3 5 30 54.49 8.20 -3 5 30 56.29 7.60 3 5 -30 48.40 7.70 3 5 -30 57.69 9.20 -2 -5 30 222.48 17.70 2 -5 -30 188.08 13.50 -2 -5 30 183.98 15.00 2 -5 -30 179.98 14.90 -2 -5 30 203.48 15.00 2 5 -30 179.18 14.00 -2 5 30 211.08 13.50 -2 5 30 194.88 13.40 2 5 -30 177.48 16.20 1 -5 -30 18.60 7.90 -1 -5 30 15.30 8.50 -1 -5 30 28.10 8.20 1 -5 -30 19.40 8.30 -1 5 30 12.20 7.10 -1 5 30 20.70 7.40 1 5 -30 12.40 7.30 0 -5 30 128.89 10.60 0 -5 -30 155.28 13.90 0 -5 -30 133.79 14.70 0 -5 -30 139.49 10.50 0 -5 30 168.98 15.20 0 5 30 154.28 13.10 0 5 30 133.49 14.40 0 5 -30 116.19 13.40 0 5 30 141.79 15.80 -1 -5 -30 21.70 8.80 1 -5 30 5.30 8.50 1 -5 30 43.10 9.20 -1 -5 -30 -3.40 8.20 -1 -5 -30 18.10 8.40 1 5 30 9.40 9.30 1 5 30 17.30 7.40 -1 5 -30 4.90 7.90 -2 -6 30 36.90 8.60 2 -6 -30 22.30 8.50 2 -6 -30 32.90 7.60 -2 -6 30 35.60 8.90 2 6 -30 18.60 10.90 -2 6 30 19.70 7.60 -2 6 30 22.00 7.30 -1 -6 30 48.40 9.20 -1 -6 30 25.40 9.40 1 -6 -30 45.20 8.50 1 -6 -30 44.50 9.10 -1 -6 30 44.40 9.10 -1 6 30 35.80 7.60 -1 6 30 38.20 7.90 1 6 -30 43.10 9.40 -1 6 30 36.80 9.70 1 6 -30 39.40 9.50 0 -6 -30 331.67 17.60 0 -6 -30 320.07 18.60 0 -6 30 307.77 18.50 0 -6 -30 294.87 17.10 0 -6 30 325.57 17.80 0 6 30 299.27 18.00 -3 0 31 352.36 16.60 -3 0 31 336.87 17.30 3 0 -31 372.36 16.90 3 0 -31 336.47 16.70 2 0 -31 7.10 7.80 -2 0 31 -2.20 7.40 -2 0 31 -1.60 7.30 2 0 -31 -0.30 7.30 -1 0 31 346.37 17.40 1 0 -31 343.37 17.10 -1 0 31 392.36 17.00 1 0 -31 400.96 16.90 0 0 -31 0.00 7.80 0 0 -31 0.60 8.00 0 0 31 2.20 7.20 0 0 31 4.60 7.80 -1 0 -31 283.57 15.50 1 0 31 274.27 16.10 -1 0 -31 263.67 16.90 3 -1 -31 13.70 7.60 -3 -1 31 4.50 7.50 -3 -1 31 4.30 8.10 3 -1 -31 13.80 8.10 -3 1 31 10.90 7.30 3 1 -31 15.10 8.00 -3 1 31 -0.10 7.60 3 1 -31 15.10 7.50 2 -1 -31 5.50 7.80 2 -1 -31 -1.90 7.40 -2 -1 31 2.90 7.60 -2 -1 31 -1.80 7.70 -2 1 31 -2.90 7.10 2 1 -31 0.20 7.70 2 1 -31 0.40 7.30 -2 1 31 1.60 7.50 -1 -1 31 -5.60 7.50 1 -1 -31 -4.90 7.40 -1 -1 31 -0.10 7.50 1 -1 -31 -2.90 8.00 -1 1 31 1.40 7.30 1 1 -31 -6.80 7.50 1 1 -31 9.30 7.50 -1 1 31 8.20 7.30 0 -1 31 -0.40 7.30 0 -1 -31 8.50 8.30 0 -1 -31 9.70 7.80 0 -1 31 13.80 7.80 0 1 31 2.60 7.10 0 1 -31 5.30 7.90 0 1 -31 6.00 7.80 0 1 31 1.20 8.00 -1 -1 -31 3.90 9.20 -1 1 -31 -2.00 8.70 2 -2 -31 439.96 19.30 2 -2 -31 454.15 18.60 -2 -2 31 434.26 18.90 -2 -2 31 454.55 19.30 -2 2 31 440.86 18.40 -2 2 31 452.85 18.60 2 2 -31 469.15 18.60 2 2 -31 449.16 19.20 -1 -2 31 2.40 7.90 1 -2 -31 2.50 7.70 -1 -2 31 9.80 7.90 1 -2 -31 9.90 8.10 -1 2 31 12.80 7.50 1 2 -31 16.00 7.50 -1 2 31 7.60 7.40 1 2 -31 9.50 7.80 0 -2 -31 302.47 16.90 0 -2 -31 322.37 16.70 0 -2 31 311.47 17.70 0 -2 31 325.67 16.80 0 2 31 307.67 16.20 0 2 -31 317.67 21.60 0 2 31 331.37 15.40 0 2 -31 296.37 16.80 2 -3 -31 44.60 8.00 -2 -3 31 33.60 8.60 2 3 -31 41.60 8.20 -2 3 31 42.80 7.80 1 -3 -31 7.00 8.10 -1 -3 31 -1.00 7.80 1 -3 -31 1.80 7.90 -1 -3 31 0.40 7.90 -1 3 31 7.30 9.10 1 3 -31 1.10 7.70 -1 3 31 4.70 7.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 52033 _shelx_SHELXL_version_number '2014/7' _olex2_submission_special_instructions 'No special instructions were received' # start Validation Reply Form _vrf_PLAT430_be372 ; PROBLEM: Short Inter D...A Contact O3 .. O4 .. 2.83 Ang. RESPONSE: CO...OC distances between carbonyl group oxygen atoms. Not unusual; many such distances carbonyl-carbonyl contacts unsupported by hydrogen bonding are reported in the CSD. ; #===END