data_publication_text _publ_requested_journal Inorg.Chem. _publ_contact_author_name 'Matthew T. Whited' _publ_contact_author_address ;1 N. College St. Northfield, MN 55057 ; _publ_contact_author_email mwhited@carleton.edu _publ_contact_author_phone 1(507)2224530 _publ_contact_author_fax 1(507)2224400 loop_ _publ_author_name _publ_author_address 'Whited, Matthew T.' ;1 N. College St. Northfield, MN 55057 ; 'Qiu, Lisa' ;1 N. College St. Northfield, MN 55057 ; 'Kosanovich, Alex J.' ;1 N. College St. Northfield, MN 55057 ; 'Janzen, Daron E.' ;St. Catherine University St. Paul, MN 55105 ; _publ_section_references ; Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R. (2007). J. Appl. Cryst. 40, 609-613. 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. ; data_scu1435_compound2 _audit_creation_date 2015-01-27 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992) ; _shelxl_version_number 2014-3 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C22 H49 P2 Rh S3 Si' _chemical_formula_sum 'C22 H49 P2 Rh S3 Si' _chemical_formula_weight 602.73 _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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 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 10.881(2) _cell_length_b 14.908(3) _cell_length_c 18.667(4) _cell_angle_alpha 90 _cell_angle_beta 100.277(7) _cell_angle_gamma 90 _cell_volume 2979.5(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 17214 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 26.50 _cell_measurement_theta_min 3.20 _exptl_absorpt_coefficient_mu 0.940 _exptl_absorpt_correction_T_max 0.829 _exptl_absorpt_correction_T_min 0.490 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.344 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1272 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.1557 _diffrn_reflns_av_unetI/netI 0.1163 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 24202 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 26.371 _diffrn_reflns_theta_min 3.170 _diffrn_ambient_temperature 173.15 _diffrn_detector_area_resol_mean 6.827 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _reflns_number_gt 3950 _reflns_number_total 6061 _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_data_collection 'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r13' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'SIR2008 (Burla et al., 2007)' _refine_diff_density_max 0.658 _refine_diff_density_min -0.737 _refine_diff_density_rms 0.120 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 277 _refine_ls_number_reflns 6061 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1085 _refine_ls_R_factor_gt 0.0621 _refine_ls_restrained_S_all 1.015 _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^)+(0.0434P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1150 _refine_ls_wR_factor_ref 0.1294 _refine_special_details ; ? ; _atom_sites_solution_hydrogens geom _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 Rh1 Rh 0.74972(4) 0.07718(3) 0.25762(2) 0.02162(14) Uani 1 1 d . . . . . S1 S 0.87750(16) -0.04967(11) 0.29912(8) 0.0333(4) Uani 1 1 d . . . . . S2 S 0.70790(18) 0.03818(13) 0.37532(9) 0.0450(5) Uani 1 1 d . . . . . S3 S 0.88136(18) -0.10727(12) 0.45118(9) 0.0435(5) Uani 1 1 d . . . . . P1 P 0.79706(13) 0.09423(10) 0.14674(7) 0.0213(3) Uani 1 1 d . . . . . P2 P 0.63690(14) 0.20343(10) 0.23766(8) 0.0227(3) Uani 1 1 d . . . . . Si1 Si 0.77227(18) -0.08421(13) 0.53672(9) 0.0366(4) Uani 1 1 d . . . . . C1 C 0.7013(6) 0.1863(4) 0.0992(3) 0.0292(14) Uani 1 1 d . . . . . H1A H 0.7480 0.2158 0.0648 0.035 Uiso 1 1 calc R . . . . H1B H 0.6235 0.1611 0.0707 0.035 Uiso 1 1 calc R . . . . C2 C 0.6678(6) 0.2565(4) 0.1530(3) 0.0294(14) Uani 1 1 d . . . . . H2A H 0.5928 0.2902 0.1297 0.035 Uiso 1 1 calc R . . . . H2B H 0.7375 0.2997 0.1652 0.035 Uiso 1 1 calc R . . . . C3 C 0.9645(6) 0.1281(4) 0.1414(3) 0.0308(14) Uani 1 1 d . . . . . C4 C 1.0550(6) 0.0668(5) 0.1888(3) 0.0448(17) Uani 1 1 d . . . . . H4A H 1.0319 0.0622 0.2371 0.067 Uiso 1 1 calc GR . . . . H4B H 1.1397 0.0912 0.1936 0.067 Uiso 1 1 calc GR . . . . H4C H 1.0523 0.0071 0.1665 0.067 Uiso 1 1 calc GR . . . . C5 C 0.9825(6) 0.2221(4) 0.1749(4) 0.0421(17) Uani 1 1 d . . . . . H5A H 0.9234 0.2637 0.1464 0.063 Uiso 1 1 calc GR . . . . H5B H 1.0681 0.2425 0.1746 0.063 Uiso 1 1 calc GR . . . . H5C H 0.9677 0.2203 0.2251 0.063 Uiso 1 1 calc GR . . . . C6 C 0.9943(6) 0.1319(5) 0.0647(3) 0.0392(16) Uani 1 1 d . . . . . H6A H 0.9957 0.0710 0.0453 0.059 Uiso 1 1 calc GR . . . . H6B H 1.0762 0.1601 0.0663 0.059 Uiso 1 1 calc GR . . . . H6C H 0.9303 0.1673 0.0334 0.059 Uiso 1 1 calc GR . . . . C7 C 0.7535(5) -0.0052(4) 0.0831(3) 0.0258(13) Uani 1 1 d . . . . . C8 C 0.8499(6) -0.0803(4) 0.0994(3) 0.0428(17) Uani 1 1 d . . . . . H8A H 0.9272 -0.0622 0.0833 0.064 Uiso 1 1 calc GR . . . . H8B H 0.8171 -0.1348 0.0735 0.064 Uiso 1 1 calc GR . . . . H8C H 0.8673 -0.0920 0.1519 0.064 Uiso 1 1 calc GR . . . . C9 C 0.6299(6) -0.0429(4) 0.0991(4) 0.0388(16) Uani 1 1 d . . . . . H9A H 0.6401 -0.0594 0.1506 0.058 Uiso 1 1 calc GR . . . . H9B H 0.6063 -0.0960 0.0688 0.058 Uiso 1 1 calc GR . . . . H9C H 0.5645 0.0028 0.0879 0.058 Uiso 1 1 calc GR . . . . C10 C 0.7339(6) 0.0172(4) 0.0023(3) 0.0375(16) Uani 1 1 d . . . . . H10A H 0.6712 0.0648 -0.0085 0.056 Uiso 1 1 calc GR . . . . H10B H 0.7049 -0.0364 -0.0261 0.056 Uiso 1 1 calc GR . . . . H10C H 0.8129 0.0376 -0.0104 0.056 Uiso 1 1 calc GR . . . . C11 C 0.6826(6) 0.2938(4) 0.3082(3) 0.0312(14) Uani 1 1 d . . . . . C12 C 0.8243(6) 0.2914(5) 0.3309(4) 0.0469(19) Uani 1 1 d . . . . . H12A H 0.8506 0.2307 0.3470 0.070 Uiso 1 1 calc GR . . . . H12B H 0.8500 0.3338 0.3708 0.070 Uiso 1 1 calc GR . . . . H12C H 0.8632 0.3080 0.2893 0.070 Uiso 1 1 calc GR . . . . C13 C 0.6285(6) 0.2744(5) 0.3777(3) 0.0433(18) Uani 1 1 d . . . . . H13A H 0.5376 0.2818 0.3673 0.065 Uiso 1 1 calc GR . . . . H13B H 0.6647 0.3162 0.4162 0.065 Uiso 1 1 calc GR . . . . H13C H 0.6490 0.2127 0.3938 0.065 Uiso 1 1 calc GR . . . . C14 C 0.6453(7) 0.3902(4) 0.2823(4) 0.0449(18) Uani 1 1 d . . . . . H14A H 0.6849 0.4052 0.2406 0.067 Uiso 1 1 calc GR . . . . H14B H 0.6731 0.4326 0.3220 0.067 Uiso 1 1 calc GR . . . . H14C H 0.5544 0.3939 0.2677 0.067 Uiso 1 1 calc GR . . . . C15 C 0.4610(5) 0.1911(4) 0.2227(3) 0.0287(14) Uani 1 1 d . . . . . C16 C 0.4244(6) 0.1272(5) 0.2799(4) 0.0422(17) Uani 1 1 d . . . . . H16A H 0.4722 0.0714 0.2806 0.063 Uiso 1 1 calc GR . . . . H16B H 0.3349 0.1139 0.2676 0.063 Uiso 1 1 calc GR . . . . H16C H 0.4427 0.1556 0.3280 0.063 Uiso 1 1 calc GR . . . . C17 C 0.3865(6) 0.2792(5) 0.2196(4) 0.0452(18) Uani 1 1 d . . . . . H17A H 0.3975 0.3058 0.2683 0.068 Uiso 1 1 calc GR . . . . H17B H 0.2977 0.2669 0.2022 0.068 Uiso 1 1 calc GR . . . . H17C H 0.4168 0.3211 0.1862 0.068 Uiso 1 1 calc GR . . . . C18 C 0.4216(6) 0.1439(4) 0.1485(3) 0.0376(16) Uani 1 1 d . . . . . H18A H 0.4410 0.1827 0.1096 0.056 Uiso 1 1 calc GR . . . . H18B H 0.3317 0.1318 0.1402 0.056 Uiso 1 1 calc GR . . . . H18C H 0.4673 0.0872 0.1485 0.056 Uiso 1 1 calc GR . . . . C19 C 0.8205(6) -0.0407(4) 0.3769(3) 0.0300(14) Uani 1 1 d . . . . . C20 C 0.7745(7) 0.0324(5) 0.5701(4) 0.053(2) Uani 1 1 d . . . . . H20A H 0.8611 0.0513 0.5870 0.079 Uiso 1 1 calc GR . . . . H20B H 0.7282 0.0360 0.6105 0.079 Uiso 1 1 calc GR . . . . H20C H 0.7354 0.0719 0.5306 0.079 Uiso 1 1 calc GR . . . . C21 C 0.8621(7) -0.1572(5) 0.6085(3) 0.0501(19) Uani 1 1 d . . . . . H21A H 0.8785 -0.2151 0.5873 0.075 Uiso 1 1 calc GR . . . . H21B H 0.8135 -0.1667 0.6473 0.075 Uiso 1 1 calc GR . . . . H21C H 0.9415 -0.1282 0.6288 0.075 Uiso 1 1 calc GR . . . . C22 C 0.6122(7) -0.1262(6) 0.5056(4) 0.062(2) Uani 1 1 d . . . . . H22A H 0.5763 -0.0973 0.4594 0.093 Uiso 1 1 calc GR . . . . H22B H 0.5608 -0.1124 0.5422 0.093 Uiso 1 1 calc GR . . . . H22C H 0.6145 -0.1913 0.4986 0.093 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0248(2) 0.0208(2) 0.0200(2) 0.0019(2) 0.00626(17) 0.0033(2) S1 0.0438(10) 0.0303(9) 0.0282(8) 0.0057(7) 0.0130(7) 0.0135(7) S2 0.0590(12) 0.0485(11) 0.0331(9) 0.0152(8) 0.0233(9) 0.0259(9) S3 0.0609(12) 0.0423(10) 0.0298(9) 0.0106(8) 0.0147(8) 0.0216(9) P1 0.0217(8) 0.0214(8) 0.0213(7) 0.0005(6) 0.0054(6) 0.0022(6) P2 0.0254(8) 0.0201(8) 0.0230(8) -0.0009(6) 0.0054(6) 0.0017(6) Si1 0.0478(11) 0.0364(11) 0.0259(8) 0.0003(9) 0.0077(8) -0.0004(9) C1 0.035(4) 0.028(3) 0.028(3) 0.006(3) 0.014(3) 0.003(3) C2 0.032(3) 0.026(3) 0.030(3) 0.006(3) 0.006(3) 0.000(3) C3 0.033(4) 0.030(4) 0.033(3) 0.000(3) 0.017(3) -0.008(3) C4 0.036(4) 0.055(5) 0.045(4) -0.001(4) 0.011(3) -0.001(4) C5 0.038(4) 0.035(4) 0.058(4) -0.009(3) 0.020(3) -0.013(3) C6 0.034(4) 0.049(4) 0.038(4) 0.003(3) 0.016(3) -0.004(3) C7 0.028(3) 0.021(3) 0.030(3) -0.009(3) 0.009(3) -0.003(3) C8 0.058(5) 0.032(4) 0.039(4) -0.003(3) 0.008(3) 0.008(4) C9 0.040(4) 0.032(4) 0.045(4) -0.011(3) 0.010(3) -0.009(3) C10 0.045(4) 0.041(4) 0.027(3) -0.004(3) 0.007(3) 0.000(3) C11 0.036(4) 0.022(3) 0.037(3) -0.008(3) 0.010(3) 0.001(3) C12 0.037(4) 0.046(4) 0.053(4) -0.021(4) -0.005(3) -0.003(3) C13 0.054(5) 0.045(4) 0.032(4) -0.018(3) 0.011(3) 0.000(4) C14 0.062(5) 0.022(3) 0.053(4) -0.013(3) 0.014(4) -0.002(3) C15 0.028(3) 0.031(3) 0.027(3) -0.004(3) 0.004(3) 0.006(3) C16 0.038(4) 0.048(4) 0.042(4) -0.003(3) 0.012(3) -0.009(3) C17 0.032(4) 0.053(5) 0.050(4) -0.009(4) 0.002(3) 0.012(3) C18 0.030(4) 0.049(4) 0.034(4) -0.011(3) 0.008(3) -0.004(3) C19 0.036(4) 0.029(3) 0.027(3) 0.002(3) 0.010(3) 0.005(3) C20 0.062(5) 0.053(5) 0.043(4) -0.010(4) 0.009(4) 0.013(4) C21 0.072(5) 0.053(5) 0.024(3) 0.006(3) 0.006(3) 0.001(4) C22 0.063(5) 0.087(6) 0.041(4) 0.009(4) 0.019(4) -0.022(5) _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 Rh1 S1 2.3927(16) . ? Rh1 S2 2.3935(17) . ? Rh1 P1 2.2349(15) . ? Rh1 P2 2.2416(16) . ? S1 C19 1.683(6) . ? S2 C19 1.695(6) . ? S3 Si1 2.180(2) . ? S3 C19 1.737(6) . ? P1 C1 1.852(6) . ? P1 C3 1.910(6) . ? P1 C7 1.906(6) . ? P2 C2 1.851(6) . ? P2 C11 1.888(6) . ? P2 C15 1.894(6) . ? Si1 C20 1.846(7) . ? Si1 C21 1.862(7) . ? Si1 C22 1.844(8) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.539(8) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.509(9) . ? C3 C5 1.534(8) . ? C3 C6 1.524(8) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.527(8) . ? C7 C9 1.535(8) . ? C7 C10 1.522(8) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.525(8) . ? C11 C13 1.545(8) . ? C11 C14 1.547(8) . ? 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 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.536(8) . ? C15 C17 1.539(8) . ? C15 C18 1.545(8) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Rh1 S2 72.87(6) . . ? P1 Rh1 S1 99.96(5) . . ? P1 Rh1 S2 172.20(6) . . ? P1 Rh1 P2 87.73(5) . . ? P2 Rh1 S1 170.67(6) . . ? P2 Rh1 S2 99.69(6) . . ? C19 S1 Rh1 86.2(2) . . ? C19 S2 Rh1 86.0(2) . . ? C19 S3 Si1 108.3(2) . . ? C1 P1 Rh1 108.98(18) . . ? C1 P1 C3 103.9(3) . . ? C1 P1 C7 102.8(3) . . ? C3 P1 Rh1 117.25(19) . . ? C7 P1 Rh1 114.59(18) . . ? C7 P1 C3 107.8(3) . . ? C2 P2 Rh1 108.88(19) . . ? C2 P2 C11 103.0(3) . . ? C2 P2 C15 104.4(3) . . ? C11 P2 Rh1 114.5(2) . . ? C11 P2 C15 107.8(3) . . ? C15 P2 Rh1 116.89(19) . . ? C20 Si1 S3 114.8(3) . . ? C20 Si1 C21 109.5(3) . . ? C21 Si1 S3 98.7(2) . . ? C22 Si1 S3 108.8(3) . . ? C22 Si1 C20 112.4(4) . . ? C22 Si1 C21 111.9(4) . . ? P1 C1 H1A 109.3 . . ? P1 C1 H1B 109.3 . . ? H1A C1 H1B 107.9 . . ? C2 C1 P1 111.7(4) . . ? C2 C1 H1A 109.3 . . ? C2 C1 H1B 109.3 . . ? P2 C2 H2A 109.3 . . ? P2 C2 H2B 109.3 . . ? C1 C2 P2 111.5(4) . . ? C1 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? H2A C2 H2B 108.0 . . ? C4 C3 P1 109.8(4) . . ? C4 C3 C5 107.0(5) . . ? C4 C3 C6 110.3(5) . . ? C5 C3 P1 105.9(4) . . ? C6 C3 P1 115.1(4) . . ? C6 C3 C5 108.3(5) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 P1 111.1(4) . . ? C8 C7 C9 106.7(5) . . ? C9 C7 P1 107.0(4) . . ? C10 C7 P1 115.0(4) . . ? C10 C7 C8 109.2(5) . . ? C10 C7 C9 107.4(5) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 P2 107.7(4) . . ? C12 C11 C13 106.3(5) . . ? C12 C11 C14 107.7(5) . . ? C13 C11 P2 111.1(4) . . ? C13 C11 C14 108.7(5) . . ? C14 C11 P2 115.0(4) . . ? 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 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 P2 109.8(4) . . ? C16 C15 C17 110.8(5) . . ? C16 C15 C18 106.1(5) . . ? C17 C15 P2 115.7(4) . . ? C17 C15 C18 107.2(5) . . ? C18 C15 P2 106.7(4) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? S1 C19 S2 114.6(3) . . ? S1 C19 S3 119.8(3) . . ? S2 C19 S3 125.6(3) . . ? Si1 C20 H20A 109.5 . . ? Si1 C20 H20B 109.5 . . ? Si1 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? Si1 C21 H21A 109.5 . . ? Si1 C21 H21B 109.5 . . ? Si1 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si1 C22 H22A 109.5 . . ? Si1 C22 H22B 109.5 . . ? Si1 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh1 S1 C19 S2 5.3(3) . . . . ? Rh1 S1 C19 S3 -172.8(4) . . . . ? Rh1 S2 C19 S1 -5.3(3) . . . . ? Rh1 S2 C19 S3 172.7(4) . . . . ? Rh1 P1 C1 C2 29.0(5) . . . . ? Rh1 P2 C2 C1 29.3(5) . . . . ? Rh1 P2 C11 C12 37.4(5) . . . . ? Rh1 P2 C11 C13 -78.6(4) . . . . ? Rh1 P2 C11 C14 157.4(4) . . . . ? Rh1 P2 C15 C16 45.6(5) . . . . ? Rh1 P2 C15 C17 171.9(4) . . . . ? Rh1 P2 C15 C18 -68.9(4) . . . . ? P1 C1 C2 P2 -37.1(5) . . . . ? Si1 S3 C19 S1 -175.0(3) . . . . ? Si1 S3 C19 S2 7.1(5) . . . . ? C2 P2 C11 C12 -80.7(5) . . . . ? C2 P2 C11 C13 163.3(4) . . . . ? C2 P2 C11 C14 39.4(5) . . . . ? C2 P2 C15 C16 165.9(4) . . . . ? C2 P2 C15 C17 -67.8(5) . . . . ? C2 P2 C15 C18 51.4(5) . . . . ? C3 P1 C1 C2 -96.7(4) . . . . ? C7 P1 C1 C2 151.0(4) . . . . ? C11 P2 C2 C1 151.3(4) . . . . ? C11 P2 C15 C16 -85.0(5) . . . . ? C11 P2 C15 C17 41.3(5) . . . . ? C11 P2 C15 C18 160.5(4) . . . . ? C15 P2 C2 C1 -96.2(4) . . . . ? C15 P2 C11 C12 169.3(4) . . . . ? C15 P2 C11 C13 53.3(5) . . . . ? C15 P2 C11 C14 -70.6(5) . . . . ? _shelx_res_file ; TITL shelxl CELL 0.71073 10.881 14.908 18.667 90 100.277 90 ZERR 4 0.002 0.003 0.004 0 0.007 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H P Rh S Si UNIT 88 196 8 4 12 4 L.S. 10 PLAN 40 TEMP -100 MORE -1 BOND $H CONF acta 50 fmap -2 53 REM REM REM WGHT 0.043400 FVAR 0.75048 RH1 4 0.749719 0.077185 0.257623 11.00000 0.02484 0.02085 = 0.02000 0.00189 0.00626 0.00334 S1 5 0.877500 -0.049668 0.299120 11.00000 0.04383 0.03034 = 0.02817 0.00573 0.01303 0.01351 S2 5 0.707897 0.038184 0.375319 11.00000 0.05900 0.04846 = 0.03311 0.01517 0.02328 0.02592 S3 5 0.881358 -0.107272 0.451180 11.00000 0.06087 0.04231 = 0.02985 0.01056 0.01469 0.02156 P1 3 0.797062 0.094226 0.146736 11.00000 0.02168 0.02144 = 0.02134 0.00051 0.00538 0.00217 P2 3 0.636901 0.203428 0.237661 11.00000 0.02542 0.02008 = 0.02297 -0.00089 0.00536 0.00175 SI1 6 0.772271 -0.084207 0.536716 11.00000 0.04785 0.03641 = 0.02586 0.00026 0.00771 -0.00037 C1 1 0.701274 0.186348 0.099184 11.00000 0.03495 0.02773 = 0.02789 0.00604 0.01377 0.00298 AFIX 23 H1A 2 0.747966 0.215848 0.064791 11.00000 -1.20000 H1B 2 0.623509 0.161134 0.070655 11.00000 -1.20000 AFIX 0 C2 1 0.667785 0.256521 0.153009 11.00000 0.03250 0.02594 = 0.02981 0.00569 0.00553 -0.00023 AFIX 23 H2A 2 0.592811 0.290206 0.129725 11.00000 -1.20000 H2B 2 0.737504 0.299709 0.165166 11.00000 -1.20000 AFIX 0 C3 1 0.964480 0.128057 0.141410 11.00000 0.03315 0.03048 = 0.03313 -0.00002 0.01747 -0.00829 C4 1 1.055009 0.066758 0.188810 11.00000 0.03581 0.05512 = 0.04481 -0.00131 0.01122 -0.00095 AFIX 137 H4A 2 1.031855 0.062155 0.237061 11.00000 -1.50000 H4B 2 1.139693 0.091205 0.193631 11.00000 -1.50000 H4C 2 1.052269 0.007107 0.166521 11.00000 -1.50000 AFIX 0 C5 1 0.982517 0.222118 0.174898 11.00000 0.03799 0.03502 = 0.05754 -0.00864 0.02018 -0.01289 AFIX 137 H5A 2 0.923356 0.263724 0.146369 11.00000 -1.50000 H5B 2 1.068061 0.242471 0.174590 11.00000 -1.50000 H5C 2 0.967661 0.220265 0.225135 11.00000 -1.50000 AFIX 0 C6 1 0.994313 0.131946 0.064737 11.00000 0.03359 0.04923 = 0.03848 0.00271 0.01633 -0.00409 AFIX 137 H6A 2 0.995722 0.070987 0.045250 11.00000 -1.50000 H6B 2 1.076150 0.160070 0.066278 11.00000 -1.50000 H6C 2 0.930251 0.167281 0.033381 11.00000 -1.50000 AFIX 0 C7 1 0.753537 -0.005198 0.083104 11.00000 0.02763 0.02092 = 0.03042 -0.00857 0.00919 -0.00312 C8 1 0.849919 -0.080271 0.099403 11.00000 0.05766 0.03171 = 0.03857 -0.00268 0.00756 0.00755 AFIX 137 H8A 2 0.927172 -0.062177 0.083268 11.00000 -1.50000 H8B 2 0.817148 -0.134810 0.073507 11.00000 -1.50000 H8C 2 0.867301 -0.092011 0.151894 11.00000 -1.50000 AFIX 0 C9 1 0.629930 -0.042876 0.099055 11.00000 0.03969 0.03222 = 0.04531 -0.01137 0.00987 -0.00857 AFIX 137 H9A 2 0.640087 -0.059446 0.150580 11.00000 -1.50000 H9B 2 0.606279 -0.096017 0.068829 11.00000 -1.50000 H9C 2 0.564505 0.002780 0.087940 11.00000 -1.50000 AFIX 0 C10 1 0.733882 0.017192 0.002329 11.00000 0.04484 0.04086 = 0.02720 -0.00375 0.00736 0.00040 AFIX 137 H10A 2 0.671202 0.064789 -0.008528 11.00000 -1.50000 H10B 2 0.704898 -0.036396 -0.026144 11.00000 -1.50000 H10C 2 0.812889 0.037604 -0.010359 11.00000 -1.50000 AFIX 0 C11 1 0.682572 0.293816 0.308219 11.00000 0.03582 0.02165 = 0.03736 -0.00784 0.00981 0.00142 C12 1 0.824270 0.291350 0.330862 11.00000 0.03696 0.04623 = 0.05269 -0.02101 -0.00530 -0.00307 AFIX 137 H12A 2 0.850616 0.230668 0.346986 11.00000 -1.50000 H12B 2 0.850039 0.333755 0.370836 11.00000 -1.50000 H12C 2 0.863232 0.308044 0.289317 11.00000 -1.50000 AFIX 0 C13 1 0.628522 0.274363 0.377728 11.00000 0.05389 0.04530 = 0.03218 -0.01755 0.01148 -0.00011 AFIX 137 H13A 2 0.537592 0.281787 0.367252 11.00000 -1.50000 H13B 2 0.664681 0.316244 0.416235 11.00000 -1.50000 H13C 2 0.649003 0.212717 0.393798 11.00000 -1.50000 AFIX 0 C14 1 0.645339 0.390206 0.282258 11.00000 0.06185 0.02175 = 0.05264 -0.01293 0.01446 -0.00194 AFIX 137 H14A 2 0.684941 0.405239 0.240593 11.00000 -1.50000 H14B 2 0.673120 0.432572 0.321991 11.00000 -1.50000 H14C 2 0.554372 0.393861 0.267746 11.00000 -1.50000 AFIX 0 C15 1 0.460964 0.191098 0.222659 11.00000 0.02753 0.03099 = 0.02730 -0.00396 0.00391 0.00647 C16 1 0.424366 0.127224 0.279902 11.00000 0.03820 0.04817 = 0.04199 -0.00293 0.01173 -0.00862 AFIX 137 H16A 2 0.472179 0.071419 0.280648 11.00000 -1.50000 H16B 2 0.334897 0.113854 0.267617 11.00000 -1.50000 H16C 2 0.442671 0.155644 0.327966 11.00000 -1.50000 AFIX 0 C17 1 0.386472 0.279222 0.219569 11.00000 0.03172 0.05254 = 0.04961 -0.00941 0.00246 0.01169 AFIX 137 H17A 2 0.397521 0.305770 0.268325 11.00000 -1.50000 H17B 2 0.297693 0.266864 0.202212 11.00000 -1.50000 H17C 2 0.416777 0.321135 0.186202 11.00000 -1.50000 AFIX 0 C18 1 0.421632 0.143882 0.148450 11.00000 0.03035 0.04865 = 0.03442 -0.01071 0.00768 -0.00402 AFIX 137 H18A 2 0.441014 0.182684 0.109573 11.00000 -1.50000 H18B 2 0.331678 0.131805 0.140229 11.00000 -1.50000 H18C 2 0.467252 0.087199 0.148469 11.00000 -1.50000 AFIX 0 C19 1 0.820537 -0.040715 0.376944 11.00000 0.03607 0.02853 = 0.02731 0.00234 0.01050 0.00476 C20 1 0.774518 0.032423 0.570110 11.00000 0.06181 0.05324 = 0.04339 -0.00986 0.00850 0.01261 AFIX 137 H20A 2 0.861106 0.051298 0.587025 11.00000 -1.50000 H20B 2 0.728203 0.035998 0.610486 11.00000 -1.50000 H20C 2 0.735438 0.071896 0.530550 11.00000 -1.50000 AFIX 0 C21 1 0.862063 -0.157189 0.608535 11.00000 0.07181 0.05329 = 0.02424 0.00590 0.00614 0.00119 AFIX 137 H21A 2 0.878497 -0.215106 0.587269 11.00000 -1.50000 H21B 2 0.813465 -0.166694 0.647317 11.00000 -1.50000 H21C 2 0.941478 -0.128171 0.628811 11.00000 -1.50000 AFIX 0 C22 1 0.612240 -0.126245 0.505601 11.00000 0.06263 0.08663 = 0.04134 0.00852 0.01934 -0.02225 AFIX 137 H22A 2 0.576342 -0.097348 0.459445 11.00000 -1.50000 H22B 2 0.560799 -0.112396 0.542244 11.00000 -1.50000 H22C 2 0.614541 -0.191329 0.498579 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelxl REM R1 = 0.0621 for 3950 Fo > 4sig(Fo) and 0.1085 for all 6061 data REM 277 parameters refined using 0 restraints END WGHT 0.0434 0.0000 REM Highest difference peak 0.658, deepest hole -0.737, 1-sigma level 0.120 Q1 1 0.6954 0.1217 0.3021 11.00000 0.05 -0.74 Q2 1 0.6867 0.0428 0.3010 11.00000 0.05 -0.67 Q3 1 0.7917 0.0793 0.1936 11.00000 0.05 0.62 Q4 1 0.7589 0.1376 0.2601 11.00000 0.05 -0.59 Q5 1 0.6962 0.1587 0.2612 11.00000 0.05 0.58 Q6 1 0.7583 0.0173 0.2593 11.00000 0.05 -0.58 Q7 1 0.6996 0.1442 0.1965 11.00000 0.05 -0.56 Q8 1 0.7403 0.0804 0.2164 11.00000 0.05 -0.55 Q9 1 0.7022 0.0018 0.2605 11.00000 0.05 0.51 Q10 1 0.8029 0.0432 0.2169 11.00000 0.05 -0.51 Q11 1 0.7097 0.0422 0.2198 11.00000 0.05 0.51 Q12 1 0.8174 0.1187 0.2135 11.00000 0.05 -0.51 Q13 1 0.8472 0.0741 0.2416 11.00000 0.05 0.48 Q14 1 0.7718 0.0807 0.0366 11.00000 0.05 -0.47 Q15 1 0.8772 0.1230 0.2826 11.00000 0.05 -0.46 Q16 1 0.6448 0.0782 0.2667 11.00000 0.05 0.45 Q17 1 0.6736 -0.0800 0.5248 11.00000 0.05 0.45 Q18 1 0.7214 0.0774 0.3243 11.00000 0.05 0.45 Q19 1 0.5399 0.1980 0.2344 11.00000 0.05 0.43 Q20 1 0.9088 0.3007 0.3028 11.00000 0.05 0.43 Q21 1 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417.29 230.11 -2 12 2 661.94 185.03 2 -12 -2 963.35 250.51 2 -12 -2 533.83 212.57 2 12 -2 686.82 213.36 -2 -12 2 508.29 185.16 7 -6 4 -25.49 158.16 -7 6 -4 -137.37 124.56 -7 -6 -4 30.31 117.68 -1 -9 -10 792.16 318.14 1 9 10 883.98 214.60 1 9 10 1017.89 157.30 1 -9 10 1038.41 298.44 -1 9 -10 913.32 223.02 2 3 -15 -70.15 98.60 2 3 -15 -118.56 104.50 -2 3 15 -122.98 114.61 2 -3 -15 78.20 62.96 2 -3 -15 183.96 183.94 -8 -5 -1 938.33 193.68 8 -5 1 787.74 231.49 8 -5 1 1442.57 252.85 8 -5 1 1066.17 252.07 -9 0 4 -32.69 72.41 9 0 -4 45.81 119.02 -1 12 -3 18.21 107.84 1 12 3 -155.88 158.87 -1 -12 -3 -81.93 143.98 1 -12 3 -4.69 76.96 1 -12 3 105.45 141.90 -1 -12 -3 68.53 148.88 -9 -1 3 1707.63 136.25 9 1 -3 2293.84 278.44 9 -1 -3 2139.88 368.59 9 -1 -3 2068.04 247.91 -9 1 3 2095.75 174.53 9 1 -3 1558.33 337.27 -4 -11 3 243.64 103.18 4 -11 -3 314.55 191.35 -4 -11 3 69.00 132.19 4 -11 -3 209.84 209.22 -4 11 3 44.70 113.78 1 3 -15 52.48 137.98 1 3 -15 155.33 129.06 1 -3 -15 117.41 197.30 1 -3 -15 213.02 79.51 -1 -3 15 208.38 177.64 -2 -12 -1 341.63 169.32 -2 -12 -1 -158.24 158.90 2 12 1 -61.20 169.67 2 -12 1 219.89 124.16 0 11 7 349.61 150.38 0 11 7 -110.40 102.25 0 -11 -7 -14.91 162.70 0 11 -7 159.78 163.43 0 -10 -9 2598.87 399.04 0 10 9 2356.98 264.17 0 -10 9 2402.55 351.68 0 10 9 2281.02 239.10 5 -2 -14 348.94 257.24 5 2 -14 662.35 222.63 -5 2 14 680.12 204.93 5 2 -14 146.58 136.04 9 -1 -2 1173.54 265.40 9 1 -2 642.92 210.76 9 -1 -2 898.27 228.22 -9 -1 2 512.87 83.98 -9 1 2 495.14 107.66 -9 -1 2 754.69 136.80 -8 -5 6 83.04 94.83 -8 5 6 14.33 111.87 8 5 -6 77.17 198.49 4 5 11 67.65 198.58 4 5 11 167.38 125.58 4 -5 11 300.26 212.77 -4 -5 -11 -109.97 192.61 -3 -3 -13 -20.30 155.06 -3 3 -13 -21.16 79.10 3 3 13 126.00 137.31 3 -3 13 -21.05 149.95 3 3 13 -93.17 100.85 -4 -4 14 -227.91 165.63 4 4 -14 128.77 113.04 4 4 -14 43.01 119.53 -4 4 14 -88.29 114.94 4 -4 -14 -40.43 219.64 -6 -2 13 125.90 180.06 6 2 -13 205.84 158.86 6 -2 -13 83.88 188.82 6 2 -13 130.23 117.71 3 -11 4 3152.07 468.56 3 11 4 3367.23 459.99 -3 -11 -4 3057.35 398.29 -3 11 -4 2979.31 293.82 -2 -10 9 1047.27 106.40 2 -10 -9 1774.91 298.20 -2 10 9 1087.68 142.80 -2 -10 9 1979.25 331.57 -2 10 9 1684.87 233.77 -6 -9 -1 1423.76 201.58 6 9 1 1666.15 316.89 -6 9 -1 1230.48 161.12 6 -9 1 1077.81 205.23 6 -9 1 1192.75 354.90 -6 3 -9 124.10 76.36 6 -3 9 242.63 229.15 6 -3 9 565.21 178.08 -6 -3 -9 245.54 124.70 6 3 9 73.62 180.76 6 -8 4 2358.96 262.74 -6 8 -4 3222.06 250.04 9 -1 -4 1666.36 264.33 9 1 -4 1614.19 299.92 -9 -1 4 1341.56 135.42 -9 1 4 1944.64 184.07 9 0 -1 213.25 155.98 -9 0 1 -10.48 75.43 0 -5 14 493.37 244.00 0 5 14 302.82 183.15 0 5 14 756.73 180.22 4 3 12 552.87 160.56 -4 -3 -12 700.12 223.35 4 3 12 1115.35 261.66 -4 3 -12 492.24 171.20 -4 3 -12 306.92 107.39 4 -3 12 480.65 268.62 4 -11 1 974.54 304.40 -4 -11 -1 693.67 198.15 -4 11 -1 439.72 135.19 4 11 1 531.71 227.14 -4 -11 -1 243.29 130.01 4 -11 1 449.81 142.45 5 -2 11 1690.78 286.35 -5 2 -11 1820.93 197.86 5 2 11 1510.68 227.57 5 -2 11 1954.73 307.52 5 2 11 1923.69 330.34 -5 -2 -11 1857.06 219.67 1 6 13 88.85 130.28 1 -6 13 -134.33 151.64 1 6 13 4.98 93.04 0 12 -4 1747.32 236.84 0 -12 -4 1926.93 281.80 0 -12 4 1340.43 172.86 0 12 4 1538.77 307.85 0 -12 4 1366.05 308.33 0 -12 -4 1733.27 279.65 2 5 13 202.41 178.31 -2 5 -13 29.11 155.83 2 5 13 178.74 126.78 3 -5 -14 2036.69 337.37 3 5 -14 1861.56 256.36 3 5 -14 2118.01 241.02 -5 10 5 915.47 195.88 -5 -10 5 574.50 170.88 -5 -10 5 597.66 156.49 -5 10 5 645.58 115.03 5 -10 -5 1061.68 231.71 -1 -12 4 70.39 119.36 -1 -12 4 -41.65 202.39 1 12 -4 339.84 154.60 1 -12 -4 79.78 207.01 1 -12 -4 -11.72 171.07 -1 12 4 289.12 141.53 -3 -11 6 2038.85 251.87 -3 11 6 2210.75 224.70 -3 -11 6 1830.95 181.62 3 11 -6 2501.89 348.72 3 -11 -6 2459.67 329.70 5 7 -11 3993.32 351.97 -5 -7 11 3426.68 410.06 5 -7 -11 3254.75 537.58 -6 6 -7 -92.17 134.76 6 -6 7 20.45 175.95 -6 6 -7 -49.82 47.33 6 6 7 52.07 220.24 4 0 -15 -199.42 150.20 4 0 -15 30.66 78.30 -4 0 15 4.51 138.15 9 -1 -1 3974.14 411.96 9 1 -1 3423.26 396.88 9 -1 -1 3952.76 409.71 -9 1 1 3450.76 223.95 5 -10 2 154.77 116.88 5 -10 2 195.99 268.79 5 10 2 88.83 239.64 -5 -10 -2 479.66 204.23 -5 10 -2 527.19 143.18 -5 -6 12 760.89 196.24 -5 6 12 879.79 193.49 5 6 -12 561.69 186.92 5 -6 -12 1440.79 362.09 5 6 -12 923.66 217.83 -6 -9 5 455.12 122.23 6 -9 -5 269.04 238.66 -6 9 5 519.85 163.23 6 9 -5 848.45 242.06 -6 -9 5 484.24 139.27 -2 12 3 520.94 184.87 -2 -12 3 595.25 174.17 2 12 -3 1021.41 240.90 2 -12 -3 549.75 201.99 2 -12 -3 654.85 232.59 -2 -12 3 436.51 187.57 9 0 -5 -159.91 170.52 9 0 -5 -108.07 140.49 -9 0 5 112.38 79.18 -2 -11 7 603.55 234.78 2 11 -7 793.38 242.88 2 -11 -7 352.72 250.47 -5 9 8 1327.20 216.21 -5 -9 8 1749.99 260.19 5 -9 -8 1569.21 408.32 -5 -9 8 1580.52 191.70 4 7 -12 447.26 156.56 -4 7 12 374.94 155.13 4 -7 -12 -52.69 258.59 4 7 -12 312.20 151.45 -4 -7 12 403.47 212.46 4 10 5 7314.04 688.49 -4 -10 -5 6266.05 527.39 4 -9 7 201.50 245.50 -4 9 -7 272.48 152.18 4 9 7 16.40 199.41 -4 -9 -7 496.21 168.67 8 -4 3 1918.16 314.98 -8 -4 -3 2087.54 268.13 -8 4 -3 2727.64 252.40 8 -4 3 2017.03 364.10 5 7 8 681.57 229.84 5 -7 8 328.91 219.86 -5 -7 -8 702.98 187.75 -1 -8 12 359.82 218.33 -1 8 12 496.83 130.32 1 -8 -12 18.43 278.47 -1 8 12 282.21 113.58 -5 -6 -9 -26.10 110.04 5 6 9 30.30 144.34 5 -6 9 14.34 133.78 7 -8 -2 144.78 200.54 -7 8 2 -78.33 70.92 7 8 -2 81.26 182.66 7 0 -12 393.54 111.83 -7 0 12 613.97 208.64 7 0 -12 985.28 273.84 -2 -12 -2 3395.53 379.03 2 -12 2 3918.00 415.43 -2 12 -2 2937.61 317.93 2 -12 2 2624.93 256.40 2 12 2 3533.69 448.90 -5 9 -5 2247.12 231.41 -5 -9 -5 2105.33 320.69 5 9 5 2463.15 451.29 7 3 7 8.64 149.00 7 -3 7 -220.19 147.37 -7 3 -7 45.59 64.23 -7 -3 -7 -33.70 114.39 7 -3 7 -55.93 113.52 4 -1 -15 5398.36 274.17 4 1 -15 6594.31 361.82 -4 -1 15 6747.43 462.74 9 -2 -3 492.76 195.35 -9 -2 3 528.92 97.55 9 2 -3 975.91 214.81 -9 2 3 374.44 126.75 -4 11 4 231.04 105.35 4 11 -4 604.59 199.42 -4 -11 4 191.64 119.03 -4 -11 4 173.06 146.96 1 0 15 43.07 149.69 -1 0 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146.76 82.79 8 -3 4 190.33 194.57 8 -3 4 197.87 154.91 8 3 4 -160.44 200.10 6 8 -8 79.98 192.14 6 -8 -8 221.05 211.96 -6 -8 8 -34.80 129.14 -6 -8 8 62.36 104.62 8 0 5 27.81 99.25 -8 0 -5 102.07 101.69 7 -8 -1 1899.04 262.88 -7 -8 1 1539.61 223.31 -7 8 1 1291.76 160.87 -2 -8 12 280.64 203.14 2 -8 -12 750.85 282.33 -2 8 12 486.93 180.89 -4 -8 11 937.16 120.30 4 -8 -11 953.09 328.31 -4 8 11 1325.76 232.47 4 8 -11 1198.15 219.46 -7 -1 12 161.18 122.05 7 1 -12 51.56 94.60 7 1 -12 11.49 222.32 -1 7 13 1639.19 243.52 -1 7 13 1415.10 198.63 1 7 -13 2287.47 255.27 1 -7 -13 1843.58 307.60 6 -7 6 132.40 174.31 -6 7 -6 30.01 47.46 -6 -7 -6 306.82 160.25 -6 7 -6 -48.94 97.04 9 0 0 563.61 195.27 -9 0 0 663.75 220.24 -9 0 0 440.30 96.39 -9 2 4 478.92 118.63 9 2 -4 413.75 171.45 9 2 -4 827.03 274.11 -9 -2 4 241.78 84.36 9 -2 -4 389.63 169.17 9 -2 -4 497.93 217.34 -2 3 -14 89.42 87.83 2 3 14 455.27 159.06 -2 3 -14 27.50 112.91 2 3 14 204.56 192.67 -2 -3 -14 93.17 148.90 -1 -1 -15 1077.17 194.62 -1 1 -15 1282.22 202.70 -1 1 -15 1260.28 198.35 -1 -1 -15 1078.40 254.28 1 1 15 887.19 252.92 0 3 -15 220.96 112.72 0 -3 -15 -100.12 164.35 0 3 -15 144.04 93.90 0 -3 -15 56.08 78.85 0 -3 15 194.95 174.23 0 3 15 322.20 159.10 2 -11 6 1838.72 379.42 -2 -11 -6 1136.33 260.07 2 11 6 1485.33 260.48 2 11 6 1099.12 140.94 4 6 -13 433.60 170.29 4 6 -13 725.89 204.31 -4 6 13 817.67 184.68 -4 -6 13 684.34 239.17 -8 -3 9 398.60 127.99 -8 3 9 385.90 189.17 8 -3 -9 579.01 208.56 8 3 -9 338.19 199.21 8 3 -9 550.97 214.36 8 -6 -1 -107.72 217.34 -8 6 1 383.44 112.88 8 6 -1 282.47 267.14 8 -6 -1 302.92 242.83 -2 -7 13 666.04 225.08 7 -5 -10 1371.19 307.83 7 5 -10 1143.95 286.33 -7 -5 10 1108.81 186.27 -7 5 10 1378.93 253.20 8 -1 5 835.65 289.07 -8 -1 -5 840.80 175.42 -8 1 -5 574.31 165.62 8 1 5 418.55 126.26 8 -1 5 435.54 159.94 -8 0 10 530.75 141.74 8 0 -10 662.47 236.25 8 0 -10 440.20 134.23 -8 -6 4 3007.59 268.65 8 6 -4 3504.79 480.21 8 -6 -4 2809.86 355.02 4 -11 2 494.74 221.04 -4 -11 -2 164.49 177.31 4 11 2 161.26 56.91 -4 11 -2 242.16 157.29 4 11 2 536.44 253.69 1 -11 7 1345.32 312.46 1 11 7 777.75 221.56 1 11 7 417.74 109.15 -1 -11 -7 874.40 224.97 -1 11 -7 792.51 193.83 -9 -1 0 545.59 87.09 9 1 0 819.56 238.45 9 -1 0 842.92 222.84 -9 1 0 850.50 132.14 -9 1 0 938.05 188.54 -9 -2 1 139.35 100.59 -9 2 1 44.06 92.25 9 -2 -1 49.83 133.80 9 2 -1 106.94 186.79 9 -2 -1 -183.98 148.73 1 12 4 199.73 190.17 -1 12 -4 376.80 189.78 -1 -12 -4 324.57 226.98 1 12 4 429.13 115.53 1 -12 4 223.51 98.63 8 -5 2 140.86 171.13 8 -5 2 57.54 210.22 8 5 2 14.60 203.53 8 -5 2 512.40 198.89 -5 8 10 33.58 162.73 -5 -8 10 139.11 148.10 5 8 -10 253.39 195.44 5 -8 -10 141.72 277.66 -3 10 -7 -33.79 129.97 3 -10 7 8.76 214.65 3 10 7 -168.03 154.77 1 -9 -11 983.57 279.33 -1 9 11 673.96 152.10 -1 9 11 1046.40 206.25 -1 -9 11 1329.22 288.39 1 9 -11 1229.32 233.08 -7 8 4 143.82 67.29 -7 -8 4 77.78 142.39 7 -8 -4 188.89 181.16 7 8 -4 153.46 246.92 6 -9 2 297.66 151.50 -6 9 -2 641.63 151.10 6 9 2 683.50 336.92 5 -3 -14 728.43 252.70 5 3 -14 705.64 222.59 5 3 -14 626.87 181.43 -5 3 14 700.56 189.69 -7 7 -3 9191.28 471.16 7 -7 3 7187.14 505.35 -5 -5 13 830.35 193.05 -5 5 13 609.00 184.50 5 -5 -13 705.38 275.94 5 5 -13 619.80 209.66 5 5 -13 533.41 198.55 -6 3 13 930.82 188.03 -6 -3 13 239.27 173.11 6 -3 -13 242.03 237.95 6 3 -13 443.29 203.08 8 -1 -10 144.78 221.77 -8 1 10 222.90 141.35 8 1 -10 158.72 233.31 8 -1 -10 147.37 90.37 8 1 -10 -59.15 130.87 -8 -5 7 6.26 93.32 8 -5 -7 75.26 180.61 8 5 -7 31.28 136.38 0 8 12 126.86 150.28 0 8 -12 378.17 198.34 0 8 12 442.10 145.22 -5 8 -7 333.41 182.61 5 8 7 879.05 251.67 5 -8 7 750.09 273.71 -5 -8 -7 523.73 174.72 6 -6 -11 840.30 286.26 6 6 -11 705.39 213.29 6 6 -11 713.08 240.02 -6 -6 11 1179.34 196.00 1 10 9 1453.01 179.47 1 10 9 1340.33 237.23 -7 -6 9 -35.76 127.27 7 -6 -9 457.19 190.68 7 6 -9 187.25 213.65 -9 0 6 981.31 149.67 9 0 -6 826.39 253.83 9 0 -6 785.25 201.83 -7 8 0 63.76 78.39 7 -8 0 -67.57 203.66 7 -8 0 41.38 126.23 7 8 0 38.93 231.85 -7 -8 0 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196.75 1 -14 -15 -105.74 333.74 -5 -17 -1 98.11 264.43 -5 17 -1 238.10 179.71 5 -17 1 -8.80 325.01 5 17 1 31.99 286.00 -2 -5 -21 668.35 411.49 -2 5 -21 702.73 268.96 2 -5 21 1061.54 387.26 2 5 21 781.23 329.92 9 9 10 857.70 433.02 -9 -9 -10 339.17 269.08 -9 9 -10 336.29 241.34 9 -9 10 453.67 360.65 -11 8 12 577.82 279.17 -11 -8 12 76.30 198.80 11 8 -12 -232.13 382.34 11 -8 -12 447.57 357.42 5 16 6 -130.17 297.19 -5 16 -6 -64.30 224.02 5 -16 6 236.61 306.01 -5 -16 -6 292.11 244.21 10 -10 -12 51.80 365.37 10 10 -12 -56.12 280.65 -10 10 12 435.64 223.26 -10 -10 12 38.59 170.72 1 -18 -5 303.66 286.22 1 18 -5 222.16 303.09 -1 -18 5 221.34 272.27 10 11 -10 -79.45 302.55 -10 11 10 148.73 224.57 10 -11 -10 205.38 330.35 -10 -11 10 355.55 186.39 0 -18 -5 541.42 347.60 0 18 -5 189.64 261.70 0 -18 5 426.71 356.52 3 -14 13 125.62 293.65 -3 14 -13 22.02 191.78 -3 -14 -13 -82.71 202.67 -12 -7 -2 -49.31 192.39 12 7 2 65.39 329.52 -12 7 -2 163.27 144.21 -9 -5 -13 867.56 321.76 -9 5 -13 866.80 234.74 9 -5 13 -37.48 325.26 9 5 13 969.26 379.84 12 0 -14 1100.20 449.09 -12 0 14 1274.32 300.64 -5 4 -19 1257.70 357.68 5 4 19 681.81 368.95 5 -4 19 1644.07 451.31 -5 -4 -19 893.14 305.21 -8 9 17 71.58 256.40 8 9 -17 -4.91 177.48 8 -9 -17 -46.17 292.32 -8 -9 17 128.72 215.93 1 -17 -9 1070.66 364.76 -1 -17 9 1321.63 461.04 1 17 -9 1006.25 313.70 -1 17 9 415.34 264.68 -9 -8 -11 -204.68 224.81 9 -8 11 352.69 313.56 -9 8 -11 447.88 195.46 9 8 11 -64.97 358.75 10 -5 -17 -21.89 282.15 10 5 -17 493.17 281.12 -10 -5 17 91.30 231.28 -10 5 17 18.72 253.02 13 0 2 -350.01 214.03 -13 0 -2 139.96 157.56 9 12 -11 355.55 309.95 -9 12 11 401.25 216.84 -9 -12 11 41.64 189.70 9 -12 -11 -127.69 312.84 3 -18 -1 -292.96 362.73 3 18 -1 -146.77 230.79 -3 -18 1 -16.42 173.31 6 14 9 -49.25 389.80 6 -14 9 159.26 353.16 -6 -14 -9 647.61 364.00 -6 14 -9 322.00 221.99 12 3 6 5.83 285.10 -12 3 -6 129.96 213.18 12 -3 6 427.54 324.80 -12 -3 -6 215.12 243.65 -9 -2 -14 87.61 228.44 9 2 14 170.02 368.80 9 -2 14 362.40 287.89 12 -5 -12 135.15 312.56 -12 5 12 180.63 280.32 -12 -5 12 491.94 225.95 -4 17 7 107.33 221.08 4 -17 -7 221.30 327.37 4 17 -7 444.79 276.10 8 -10 -16 406.89 321.16 8 10 -16 -118.98 265.12 -8 -10 16 85.34 247.59 -8 10 16 205.10 276.31 13 0 -10 439.93 338.39 10 -2 12 1057.22 379.15 -10 -2 -12 83.45 174.64 10 2 12 613.39 397.51 6 16 -7 -208.19 239.62 -6 16 7 -77.41 168.68 6 -16 -7 202.43 244.60 -3 -6 -20 246.68 333.26 -3 6 -20 1291.07 355.94 3 -6 20 1273.31 467.33 -1 0 23 94.87 275.50 6 8 16 -227.44 299.29 6 -8 16 8.37 319.22 -6 -8 -16 208.13 298.52 -6 8 -16 303.99 165.57 9 -6 -18 316.49 404.21 9 6 -18 162.33 293.25 -9 -6 18 790.59 295.08 -9 6 18 292.17 329.15 -4 14 -12 -223.63 252.03 4 -14 12 -109.26 386.56 4 14 12 165.67 271.47 -4 -14 -12 -84.89 291.06 -11 3 16 913.95 367.38 11 -3 -16 1204.03 508.53 11 3 -16 951.56 429.55 -11 -3 16 664.03 282.40 11 -10 -8 -304.40 278.28 -11 10 8 165.45 182.49 11 10 -8 -266.69 393.19 -11 -10 8 -192.73 196.55 11 5 -15 574.25 381.26 -11 5 15 646.16 332.26 11 -5 -15 494.79 374.04 -8 -8 -13 932.07 355.19 8 -8 13 875.58 423.56 -8 8 -13 828.83 254.68 8 8 13 -177.71 328.33 3 -18 0 89.93 284.85 -3 -18 0 234.46 219.81 3 18 0 84.12 271.56 -3 18 0 -36.25 168.61 -10 11 -4 4.80 191.29 10 -11 4 259.11 354.51 10 11 4 108.50 397.23 -10 -11 -4 140.53 252.41 -12 1 14 533.41 214.18 -12 -1 14 295.58 211.93 12 -1 -14 463.28 334.85 12 1 -14 625.45 336.92 -12 -8 7 532.06 269.75 12 -8 -7 332.39 310.89 -12 8 7 404.26 236.63 12 8 -7 451.06 436.65 3 18 -2 120.68 217.60 3 -18 -2 -112.32 278.73 -12 -6 11 -140.56 197.75 12 6 -11 -126.58 251.86 -12 6 11 -198.10 208.21 12 -6 -11 -29.33 289.12 -2 -2 23 166.94 328.54 -2 2 23 249.62 218.37 2 -2 -23 211.93 314.70 13 1 2 462.20 250.95 -13 1 -2 -4.13 178.98 13 -1 2 5.35 253.26 -13 -1 -2 -188.71 151.80 10 -10 6 581.25 375.09 10 10 6 494.60 367.68 -10 10 -6 442.60 231.64 -10 -10 -6 228.30 306.75 -7 15 -4 1003.74 309.22 -7 -15 -4 1006.32 441.92 7 15 4 1013.86 487.34 7 -15 4 1256.10 477.75 -2 9 -19 -198.29 247.68 2 -9 19 -145.88 354.50 -2 -9 -19 38.79 245.24 9 -4 -19 386.32 343.40 9 4 -19 160.29 312.26 -9 -4 19 433.27 235.08 -9 4 19 214.58 241.68 10 12 -7 205.73 338.83 -10 12 7 -44.10 202.58 -10 -12 7 275.66 228.39 10 -12 -7 106.70 279.74 -1 -16 -11 -36.88 324.51 -1 16 -11 -124.78 265.30 -4 -16 -8 621.51 354.64 -4 16 -8 289.78 237.72 4 16 8 53.10 395.45 4 -16 8 635.95 458.83 -3 2 23 269.79 232.28 -3 -2 23 229.64 289.95 3 -2 -23 579.70 334.82 13 1 -10 -125.79 339.59 -1 1 23 106.58 294.66 -1 -1 23 310.09 262.03 -9 -11 13 108.10 138.48 9 -11 -13 -153.55 310.58 -9 11 13 298.56 221.67 9 11 -13 -59.58 267.34 -13 -5 4 761.41 300.68 13 5 -4 522.47 442.71 13 -5 -4 1038.29 383.28 7 -4 -21 -113.73 353.42 -7 4 21 175.67 232.46 -7 -4 21 111.34 226.98 -3 -8 -19 500.36 337.41 -3 8 -19 344.13 242.57 3 -8 19 419.59 448.94 0 -17 9 367.68 304.58 0 17 9 -96.86 198.09 0 17 -9 204.92 208.78 0 -17 -9 270.03 339.38 3 -3 21 -302.08 226.43 3 3 21 -223.09 169.68 -3 3 -21 58.08 223.78 -3 -3 -21 287.72 169.65 7 3 17 -181.12 264.65 -7 -3 -17 26.43 202.04 7 -3 17 -212.81 261.44 -4 0 23 72.82 249.63 -13 3 -1 -144.40 188.18 13 -3 1 84.09 206.90 13 3 1 -37.56 271.49 -13 -3 -1 374.00 215.59 10 -12 1 587.67 334.26 10 12 1 -120.96 348.38 -10 -12 -1 304.26 220.36 -6 -9 19 495.70 343.02 6 9 -19 -80.25 285.59 -6 9 19 643.34 252.95 6 -9 -19 201.56 481.42 -7 13 -9 455.85 297.31 7 -13 9 56.18 369.67 -7 -13 -9 1117.58 417.11 7 13 9 608.66 480.56 -4 -4 -20 141.63 248.15 4 4 20 -23.99 257.03 -4 4 -20 283.12 227.34 4 -4 20 143.63 274.90 6 4 18 -335.44 275.86 -6 -4 -18 131.88 255.91 -6 4 -18 394.45 196.29 6 -4 18 547.91 361.87 -13 3 9 -163.33 167.51 13 -3 -9 321.98 328.87 -13 -3 9 -234.87 262.36 2 -17 -9 656.50 286.72 -2 -17 9 -281.46 298.37 -2 17 9 72.04 161.67 2 17 -9 -144.29 285.38 4 13 -16 -64.05 212.39 4 -13 -16 -160.17 406.66 -4 13 16 210.45 199.46 -4 -13 16 132.35 316.39 9 13 3 630.04 444.50 9 -13 3 734.38 483.72 -9 13 -3 503.41 207.28 -9 -13 -3 956.67 342.66 -13 -5 3 1309.22 388.80 13 -5 -3 1581.82 407.47 -13 -5 5 1413.02 346.88 -13 5 5 1176.08 304.73 13 5 -5 1241.27 406.92 13 -5 -5 1069.05 445.39 -10 -5 -11 933.30 302.29 -10 5 -11 1115.02 317.28 10 5 11 951.31 386.45 7 10 13 210.60 347.92 -7 -10 -13 105.75 329.39 -7 10 -13 385.86 222.45 7 -10 13 -9.07 305.58 7 14 7 624.22 373.02 -7 -14 -7 -8.70 243.55 -7 14 -7 20.57 181.77 9 10 9 132.24 431.87 9 -10 9 472.94 367.30 -9 10 -9 100.75 236.40 -9 -10 -9 508.18 275.73 1 -12 17 156.83 335.10 -1 -12 -17 503.88 283.31 -1 12 -17 218.11 287.43 -7 -8 19 -177.06 237.01 7 8 -19 92.06 223.54 -7 8 19 139.31 217.25 12 -8 0 -352.84 262.67 -12 -8 0 518.70 252.06 12 8 0 312.99 308.34 -8 -11 -10 133.51 251.03 8 -11 10 20.80 260.91 8 11 10 -57.92 356.24 -8 11 -10 231.62 208.41 -4 9 20 996.24 313.56 4 9 -20 695.68 286.28 4 -9 -20 1425.59 562.33 -4 -9 20 1341.65 459.38 -3 18 -1 167.32 221.81 -3 -18 -1 155.09 243.24 3 -18 1 75.37 382.93 3 18 1 23.22 247.39 -4 -1 23 1079.70 326.34 4 -1 -23 543.43 391.67 -4 1 23 712.29 314.48 -8 -8 18 256.31 293.25 8 -8 -18 493.23 364.65 8 8 -18 141.38 248.12 -8 8 18 221.57 305.79 -1 -15 -13 289.76 423.02 1 -15 13 510.38 389.56 -1 15 -13 670.75 278.09 3 -14 -15 -22.19 341.44 -3 14 15 421.26 218.89 -3 -14 15 160.14 299.72 3 14 -15 -71.12 275.30 8 -14 4 134.83 320.84 -8 -14 -4 285.78 266.08 -8 14 -4 372.68 223.47 8 14 4 439.53 484.14 12 4 -13 671.34 371.74 12 -4 -13 638.42 398.01 -12 4 13 801.93 254.65 -1 -11 -18 4.45 319.90 1 -11 18 334.25 345.96 -1 11 -18 537.25 251.59 -13 -4 0 26.89 158.89 -13 4 0 81.32 169.46 13 4 0 -140.60 245.99 -6 -12 16 1117.13 423.18 6 12 -16 1012.76 322.65 -6 12 16 648.17 380.16 6 -12 -16 650.88 492.52 10 -3 -18 465.21 374.28 -10 3 18 237.71 226.45 -10 -3 18 265.78 199.09 10 3 -18 -133.29 316.60 3 18 -3 142.25 296.42 3 -18 -3 63.27 303.26 0 -5 22 -346.68 319.18 0 -5 -22 80.45 307.00 0 5 22 -120.75 220.62 0 5 -22 -15.11 197.96 5 17 -5 431.88 357.04 5 -17 -5 255.06 295.09 11 4 9 -51.51 275.20 -11 -4 -9 193.41 182.42 11 9 4 951.62 440.23 -11 9 -4 879.16 279.62 11 -9 4 832.74 452.58 13 4 -8 187.08 261.45 13 -4 -8 468.33 376.52 -13 4 8 323.23 255.35 6 15 7 -156.90 344.89 -6 -15 -7 162.08 338.23 6 -15 7 246.17 362.33 -6 15 -7 599.13 264.70 -5 17 -2 223.85 223.69 -5 -17 -2 100.73 316.04 5 17 2 343.30 386.79 5 -17 2 449.22 426.12 5 -15 -12 1368.83 485.20 -5 15 12 896.47 280.64 5 15 -12 1067.45 353.29 -2 14 -14 527.56 303.13 -2 -14 -14 -130.12 274.42 2 18 -5 202.63 262.91 -2 -18 5 263.49 286.19 2 -18 -5 589.63 365.03 0 14 15 -56.14 179.66 0 14 -15 181.37 216.85 -2 0 -22 74.77 198.98 2 0 22 50.60 256.16 8 14 -9 166.80 303.03 8 -14 -9 15.70 269.80 6 -3 -22 427.41 313.63 -6 3 22 249.61 323.40 -6 -3 22 514.59 335.06 -1 18 -5 521.70 290.33 1 -18 5 277.32 320.17 -1 -18 -5 329.79 330.12 1 18 5 90.36 344.22 -9 -7 -12 33.81 181.00 -9 7 -12 141.52 189.49 9 -7 12 -39.50 192.21 9 7 12 -160.83 236.07 0 -9 -20 332.82 416.10 0 9 -20 816.62 291.23 0 -9 20 568.00 412.90 0 9 20 574.65 262.05 -4 -17 -5 173.22 234.67 4 17 5 7.62 390.58 4 -17 5 -75.19 288.08 -4 17 -5 120.47 231.45 -12 2 14 213.49 193.04 12 2 -14 435.91 331.40 12 -2 -14 -291.79 307.58 7 -9 14 722.59 449.86 -7 -9 -14 864.43 392.03 -7 9 -14 911.85 264.89 7 9 14 245.02 343.89 7 -11 12 53.68 309.91 -7 -11 -12 273.94 238.49 7 11 12 66.58 281.34 -13 2 -2 82.65 170.25 13 -2 2 191.89 222.01 13 2 2 -47.67 321.60 -13 -2 -2 89.97 174.32 7 6 16 202.28 315.59 -13 -5 2 911.68 327.45 13 5 -2 885.26 450.37 -11 0 -10 -168.40 197.35 11 0 10 -116.77 274.76 -2 6 22 199.19 262.95 2 -6 -22 60.53 387.94 2 6 -22 312.26 229.75 12 5 5 297.98 386.55 -7 -12 15 201.84 264.76 7 -12 -15 196.46 369.96 -7 12 15 -74.61 194.71 7 12 -15 56.03 221.05 8 -11 -15 583.60 439.52 -8 11 15 377.09 240.78 8 11 -15 -1.74 266.24 -13 -5 6 561.78 244.14 -13 5 6 906.95 284.61 13 -5 -6 335.14 373.66 13 5 -6 837.68 415.16 -5 15 -9 60.33 257.29 5 -15 9 -17.54 327.98 5 15 9 276.94 336.66 -5 -15 -9 155.10 257.30 -12 6 -4 110.35 168.77 12 6 4 713.70 365.21 13 2 -10 261.32 304.35 13 -2 -10 63.75 274.96 -6 13 -11 53.79 179.22 6 13 11 -49.41 293.75 6 -13 11 -146.09 342.52 -6 -13 -11 183.03 236.98 -1 -2 23 219.86 313.86 -1 2 23 334.73 232.78 1 2 -23 84.46 185.91 -8 -15 2 -158.26 209.65 8 -15 -2 -126.29 360.23 8 15 -2 187.09 286.59 8 15 -3 590.92 266.62 -8 -15 3 -135.15 179.50 -2 8 21 255.50 250.80 -2 -8 21 305.62 262.63 2 -8 -21 20.57 334.94 2 8 -21 299.22 264.75 2 1 22 125.67 215.74 -2 1 -22 134.39 158.99 -2 -1 -22 -199.75 177.39 -12 0 -7 -59.15 189.22 12 0 7 21.57 229.54 5 14 -14 -140.68 205.01 -5 14 14 65.18 221.05 -5 -14 14 143.16 253.65 5 -14 -14 -100.99 356.49 2 -17 8 115.76 288.61 -2 -17 -8 197.85 318.09 -2 17 -8 165.49 285.07 -6 -6 21 166.77 240.43 -6 6 21 165.31 190.27 6 -6 -21 -354.32 303.06 2 18 4 649.50 347.53 2 -18 4 1047.09 444.27 -2 -18 -4 669.70 382.04 -2 18 -4 687.19 330.38 10 8 -15 860.05 412.83 10 -8 -15 1685.62 543.72 5 7 -21 214.98 239.35 5 -7 -21 283.09 460.53 -5 7 21 261.53 237.84 -5 -7 21 497.55 274.75 -1 -4 -22 1.77 209.53 -1 4 -22 96.96 193.36 1 4 22 -282.84 218.58 -6 14 13 690.78 357.52 -6 -14 13 627.69 344.95 6 -14 -13 747.87 541.24 6 14 -13 1138.90 404.84 3 -6 -22 41.44 473.78 3 6 -22 752.73 256.58 12 7 -10 61.40 251.17 12 -7 -10 90.22 294.32 -12 -7 10 33.62 146.86 -12 7 10 -57.42 211.32 8 -5 15 -7.31 220.64 -8 -5 -15 118.55 164.66 8 5 15 -157.01 206.82 -8 5 -15 -10.43 135.52 11 1 10 252.42 319.37 -11 -1 -10 -33.12 171.14 -9 3 -14 357.04 137.10 9 3 14 146.79 299.25 -9 -3 -14 76.41 254.93 6 16 4 -0.94 438.67 6 -16 4 277.86 304.17 -6 16 -4 399.56 226.06 -6 -16 -4 71.80 332.71 1 -13 16 136.78 377.81 11 -10 2 46.63 299.76 -10 -3 -12 1295.86 297.50 10 3 12 2330.99 444.81 12 -1 7 -74.42 267.35 12 1 7 -307.96 286.82 -5 14 -11 170.88 255.39 -5 -14 -11 94.04 250.80 4 15 -13 138.61 254.71 4 -15 -13 95.18 355.33 -4 15 13 388.20 222.26 4 -2 -23 -66.24 270.36 -4 -2 23 -113.86 220.02 -4 2 23 273.50 250.57 -4 11 -16 259.65 190.20 -4 -11 -16 -124.40 264.65 4 11 16 233.35 265.97 -3 -18 -2 -7.59 251.47 -3 18 -2 -58.22 164.36 3 -18 2 32.78 306.96 3 18 2 -294.99 279.59 8 15 -1 -389.65 326.84 -8 -15 1 16.16 232.29 -11 -9 11 29.96 152.57 11 -9 -11 -143.88 328.78 -11 9 11 462.97 262.03 -9 12 -6 -90.99 143.38 -9 -12 -6 177.90 215.69 3 -8 -21 60.57 376.01 3 8 -21 619.65 298.90 -3 8 21 508.80 291.91 5 11 -18 503.08 268.40 5 -11 -18 1266.50 572.19 12 8 -8 1130.98 420.28 -12 -8 8 710.37 246.43 -2 -3 23 11.90 274.12 -2 3 23 -92.75 235.37 2 -3 -23 46.85 267.92 8 15 -4 138.05 305.21 -8 -15 4 161.37 166.81 9 -13 -9 1040.40 434.86 9 13 -9 499.54 327.86 8 0 -21 -283.97 262.81 -11 7 -7 475.85 263.49 11 7 7 1634.94 492.18 -11 -7 -7 414.27 316.51 10 -7 -16 -4.90 319.37 -3 -3 23 139.15 232.05 3 -3 -23 -50.03 320.35 -3 3 23 84.57 197.58 3 18 -4 -198.45 291.41 3 -18 -4 -76.97 336.85 -3 17 -7 -37.17 188.00 -3 -17 -7 -10.94 252.28 3 17 7 -4.00 325.84 -5 -7 -18 75.16 254.16 5 -7 18 472.63 317.66 1 18 -6 -153.03 235.14 1 -18 -6 -205.72 295.43 ; _shelx_hkl_checksum 90628 #===END data_UMN15007_compound3 _audit_creation_date 2015-01-15 _audit_creation_method ; Olex2 1.2 (compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959) ; _shelxl_version_number 2014-3 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C37 H80 P4 Rh2 S3, C4 H10 O' _chemical_formula_sum 'C41 H90 O P4 Rh2 S3' _chemical_formula_weight 1025.00 _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' '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' 'Rh' 'Rh' -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 '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 11.2078(19) _cell_length_b 20.257(3) _cell_length_c 22.118(4) _cell_angle_alpha 90 _cell_angle_beta 95.349(2) _cell_angle_gamma 90 _cell_volume 4999.9(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2964 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 20.58 _cell_measurement_theta_min 2.21 _shelx_estimated_absorpt_T_max 0.972 _shelx_estimated_absorpt_T_min 0.872 _exptl_absorpt_coefficient_mu 0.942 _exptl_absorpt_correction_T_max 0.9697 _exptl_absorpt_correction_T_min 0.8652 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0734 before and 0.0682 after correction. The Ratio of minimum to maximum transmission is 0.8922. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.362 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'Prism' _exptl_crystal_F_000 2168 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1119 _diffrn_reflns_av_unetI/netI 0.1037 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 50650 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 27.539 _diffrn_reflns_theta_min 1.825 _diffrn_ambient_temperature 123.15 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7183 _reflns_number_total 11463 _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 ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution ? _refine_diff_density_max 1.609 _refine_diff_density_min -0.922 _refine_diff_density_rms 0.140 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 486 _refine_ls_number_reflns 11463 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1018 _refine_ls_R_factor_gt 0.0516 _refine_ls_restrained_S_all 0.988 _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^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1034 _refine_ls_wR_factor_ref 0.1250 _refine_special_details ; ? ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.59807(4) 0.23908(2) 0.42524(2) 0.01839(10) Uani 1 1 d . . . . . Rh2 Rh 0.61437(3) 0.37877(2) 0.33886(2) 0.01733(10) Uani 1 1 d . . . . . S1 S 0.73529(11) 0.28332(6) 0.36095(6) 0.0203(3) Uani 1 1 d . . . . . S2 S 0.48345(11) 0.28619(6) 0.34051(6) 0.0196(3) Uani 1 1 d . . . . . S3 S 0.62538(15) 0.24564(9) 0.23290(7) 0.0459(4) Uani 1 1 d . . . . . P1 P 0.72807(12) 0.19450(6) 0.49788(6) 0.0222(3) Uani 1 1 d . . . . . P2 P 0.45077(12) 0.19054(6) 0.47174(6) 0.0212(3) Uani 1 1 d . . . . . P3 P 0.47866(12) 0.45846(6) 0.30885(6) 0.0194(3) Uani 1 1 d . . . . . P4 P 0.75896(12) 0.45431(6) 0.32610(6) 0.0191(3) Uani 1 1 d . . . . . C1 C 0.6477(5) 0.1374(2) 0.5453(2) 0.0284(13) Uani 1 1 d . . . . . H1A H 0.6559 0.0918 0.5301 0.034 Uiso 1 1 calc R . . . . H1B H 0.6854 0.1391 0.5875 0.034 Uiso 1 1 calc R . . . . C2 C 0.5135(4) 0.1543(3) 0.5450(2) 0.0257(12) Uani 1 1 d . . . . . H2A H 0.5027 0.1860 0.5781 0.031 Uiso 1 1 calc R . . . . H2B H 0.4685 0.1137 0.5530 0.031 Uiso 1 1 calc R . . . . C3 C 0.8500(5) 0.1379(2) 0.4731(2) 0.0262(12) Uani 1 1 d . . . . . C4 C 0.7930(5) 0.0944(3) 0.4213(3) 0.0349(14) Uani 1 1 d . . . . . H4A H 0.8557 0.0692 0.4035 0.052 Uiso 1 1 calc GR . . . . H4B H 0.7508 0.1223 0.3901 0.052 Uiso 1 1 calc GR . . . . H4C H 0.7359 0.0638 0.4374 0.052 Uiso 1 1 calc GR . . . . C5 C 0.9494(5) 0.1784(3) 0.4469(3) 0.0310(13) Uani 1 1 d . . . . . H5A H 1.0051 0.1484 0.4290 0.046 Uiso 1 1 calc GR . . . . H5B H 0.9928 0.2040 0.4795 0.046 Uiso 1 1 calc GR . . . . H5C H 0.9136 0.2085 0.4156 0.046 Uiso 1 1 calc GR . . . . C6 C 0.9082(5) 0.0917(3) 0.5222(3) 0.0350(14) Uani 1 1 d . . . . . H6A H 0.9644 0.0621 0.5042 0.052 Uiso 1 1 calc GR . . . . H6B H 0.8460 0.0655 0.5393 0.052 Uiso 1 1 calc GR . . . . H6C H 0.9515 0.1179 0.5544 0.052 Uiso 1 1 calc GR . . . . C7 C 0.8010(5) 0.2563(2) 0.5536(2) 0.0251(12) Uani 1 1 d . . . . . C8 C 0.8545(5) 0.3127(2) 0.5193(3) 0.0343(14) Uani 1 1 d . . . . . H8A H 0.8780 0.3487 0.5475 0.051 Uiso 1 1 calc GR . . . . H8B H 0.7949 0.3289 0.4875 0.051 Uiso 1 1 calc GR . . . . H8C H 0.9252 0.2968 0.5007 0.051 Uiso 1 1 calc GR . . . . C9 C 0.8954(6) 0.2294(3) 0.6016(3) 0.0400(15) Uani 1 1 d . . . . . H9A H 0.9178 0.2639 0.6316 0.060 Uiso 1 1 calc GR . . . . H9B H 0.9664 0.2157 0.5821 0.060 Uiso 1 1 calc GR . . . . H9C H 0.8626 0.1914 0.6219 0.060 Uiso 1 1 calc GR . . . . C10 C 0.6994(6) 0.2853(3) 0.5864(3) 0.0400(15) Uani 1 1 d . . . . . H10A H 0.7318 0.3182 0.6161 0.060 Uiso 1 1 calc GR . . . . H10B H 0.6601 0.2500 0.6075 0.060 Uiso 1 1 calc GR . . . . H10C H 0.6409 0.3064 0.5568 0.060 Uiso 1 1 calc GR . . . . C11 C 0.3792(5) 0.1171(2) 0.4281(2) 0.0247(12) Uani 1 1 d . . . . . C12 C 0.3390(5) 0.1366(3) 0.3632(2) 0.0356(14) Uani 1 1 d . . . . . H12A H 0.3070 0.0978 0.3407 0.053 Uiso 1 1 calc GR . . . . H12B H 0.4075 0.1541 0.3438 0.053 Uiso 1 1 calc GR . . . . H12C H 0.2766 0.1705 0.3631 0.053 Uiso 1 1 calc GR . . . . C13 C 0.2742(5) 0.0846(3) 0.4568(3) 0.0368(15) Uani 1 1 d . . . . . H13A H 0.2499 0.0445 0.4342 0.055 Uiso 1 1 calc GR . . . . H13B H 0.2066 0.1154 0.4553 0.055 Uiso 1 1 calc GR . . . . H13C H 0.2993 0.0733 0.4991 0.055 Uiso 1 1 calc GR . . . . C14 C 0.4771(5) 0.0650(2) 0.4255(3) 0.0310(13) Uani 1 1 d . . . . . H14A H 0.4441 0.0264 0.4031 0.047 Uiso 1 1 calc GR . . . . H14B H 0.5067 0.0520 0.4668 0.047 Uiso 1 1 calc GR . . . . H14C H 0.5432 0.0834 0.4048 0.047 Uiso 1 1 calc GR . . . . C15 C 0.3261(5) 0.2453(3) 0.4970(2) 0.0265(12) Uani 1 1 d . . . . . C16 C 0.2412(5) 0.2671(3) 0.4426(2) 0.0302(13) Uani 1 1 d . . . . . H16A H 0.1895 0.3026 0.4550 0.045 Uiso 1 1 calc GR . . . . H16B H 0.1917 0.2295 0.4276 0.045 Uiso 1 1 calc GR . . . . H16C H 0.2880 0.2830 0.4103 0.045 Uiso 1 1 calc GR . . . . C17 C 0.3889(5) 0.3069(3) 0.5259(3) 0.0323(14) Uani 1 1 d . . . . . H17A H 0.3289 0.3407 0.5324 0.048 Uiso 1 1 calc GR . . . . H17B H 0.4457 0.3242 0.4988 0.048 Uiso 1 1 calc GR . . . . H17C H 0.4321 0.2949 0.5649 0.048 Uiso 1 1 calc GR . . . . C18 C 0.2532(5) 0.2146(3) 0.5454(3) 0.0344(14) Uani 1 1 d . . . . . H18A H 0.1955 0.2470 0.5580 0.052 Uiso 1 1 calc GR . . . . H18B H 0.3074 0.2014 0.5806 0.052 Uiso 1 1 calc GR . . . . H18C H 0.2101 0.1757 0.5284 0.052 Uiso 1 1 calc GR . . . . C19 C 0.5589(4) 0.5304(2) 0.2807(2) 0.0226(11) Uani 1 1 d . . . . . H19A H 0.5610 0.5265 0.2362 0.027 Uiso 1 1 calc R . . . . H19B H 0.5147 0.5712 0.2889 0.027 Uiso 1 1 calc R . . . . C20 C 0.6872(4) 0.5357(2) 0.3106(2) 0.0225(11) Uani 1 1 d . . . . . H20A H 0.6863 0.5602 0.3493 0.027 Uiso 1 1 calc R . . . . H20B H 0.7358 0.5614 0.2838 0.027 Uiso 1 1 calc R . . . . C21 C 0.3662(4) 0.4393(2) 0.2415(2) 0.0216(11) Uani 1 1 d . . . . . C22 C 0.4338(5) 0.4009(3) 0.1952(2) 0.0264(12) Uani 1 1 d . . . . . H22A H 0.3791 0.3911 0.1592 0.040 Uiso 1 1 calc GR . . . . H22B H 0.4647 0.3595 0.2136 0.040 Uiso 1 1 calc GR . . . . H22C H 0.5008 0.4277 0.1835 0.040 Uiso 1 1 calc GR . . . . C23 C 0.2656(5) 0.3954(3) 0.2602(3) 0.0301(13) Uani 1 1 d . . . . . H23A H 0.2129 0.3831 0.2242 0.045 Uiso 1 1 calc GR . . . . H23B H 0.2194 0.4194 0.2886 0.045 Uiso 1 1 calc GR . . . . H23C H 0.2999 0.3555 0.2799 0.045 Uiso 1 1 calc GR . . . . C24 C 0.3134(5) 0.5011(3) 0.2084(2) 0.0309(13) Uani 1 1 d . . . . . H24A H 0.2654 0.4878 0.1711 0.046 Uiso 1 1 calc GR . . . . H24B H 0.3786 0.5300 0.1983 0.046 Uiso 1 1 calc GR . . . . H24C H 0.2624 0.5247 0.2349 0.046 Uiso 1 1 calc GR . . . . C25 C 0.3929(5) 0.4925(2) 0.3720(2) 0.0228(11) Uani 1 1 d . . . . . C26 C 0.3472(5) 0.4349(3) 0.4083(3) 0.0353(14) Uani 1 1 d . . . . . H26A H 0.3099 0.4521 0.4435 0.053 Uiso 1 1 calc GR . . . . H26B H 0.4145 0.4062 0.4223 0.053 Uiso 1 1 calc GR . . . . H26C H 0.2879 0.4097 0.3824 0.053 Uiso 1 1 calc GR . . . . C27 C 0.2887(5) 0.5393(2) 0.3514(2) 0.0288(13) Uani 1 1 d . . . . . H27A H 0.2536 0.5567 0.3871 0.043 Uiso 1 1 calc GR . . . . H27B H 0.2274 0.5150 0.3259 0.043 Uiso 1 1 calc GR . . . . H27C H 0.3187 0.5759 0.3281 0.043 Uiso 1 1 calc GR . . . . C28 C 0.4816(5) 0.5317(3) 0.4152(2) 0.0318(13) Uani 1 1 d . . . . . H28A H 0.4426 0.5449 0.4511 0.048 Uiso 1 1 calc GR . . . . H28B H 0.5077 0.5711 0.3944 0.048 Uiso 1 1 calc GR . . . . H28C H 0.5514 0.5040 0.4276 0.048 Uiso 1 1 calc GR . . . . C29 C 0.8459(4) 0.4393(2) 0.2583(2) 0.0223(11) Uani 1 1 d . . . . . C30 C 0.7566(5) 0.4415(3) 0.2014(2) 0.0283(13) Uani 1 1 d . . . . . H30A H 0.7983 0.4311 0.1655 0.042 Uiso 1 1 calc GR . . . . H30B H 0.7214 0.4857 0.1969 0.042 Uiso 1 1 calc GR . . . . H30C H 0.6929 0.4090 0.2053 0.042 Uiso 1 1 calc GR . . . . C31 C 0.9005(5) 0.3700(2) 0.2595(2) 0.0248(12) Uani 1 1 d . . . . . H31A H 0.9437 0.3637 0.2234 0.037 Uiso 1 1 calc GR . . . . H31B H 0.8366 0.3371 0.2598 0.037 Uiso 1 1 calc GR . . . . H31C H 0.9563 0.3650 0.2960 0.037 Uiso 1 1 calc GR . . . . C32 C 0.9437(5) 0.4907(3) 0.2504(3) 0.0303(13) Uani 1 1 d . . . . . H32A H 0.9733 0.4853 0.2104 0.045 Uiso 1 1 calc GR . . . . H32B H 1.0099 0.4845 0.2821 0.045 Uiso 1 1 calc GR . . . . H32C H 0.9104 0.5351 0.2537 0.045 Uiso 1 1 calc GR . . . . C33 C 0.8688(5) 0.4744(2) 0.3940(2) 0.0252(12) Uani 1 1 d . . . . . C34 C 0.9647(5) 0.4203(3) 0.4042(2) 0.0290(13) Uani 1 1 d . . . . . H34A H 1.0051 0.4243 0.4453 0.044 Uiso 1 1 calc GR . . . . H34B H 1.0236 0.4253 0.3745 0.044 Uiso 1 1 calc GR . . . . H34C H 0.9266 0.3768 0.3995 0.044 Uiso 1 1 calc GR . . . . C35 C 0.7972(5) 0.4762(3) 0.4494(2) 0.0298(13) Uani 1 1 d . . . . . H35A H 0.8523 0.4799 0.4863 0.045 Uiso 1 1 calc GR . . . . H35B H 0.7501 0.4356 0.4509 0.045 Uiso 1 1 calc GR . . . . H35C H 0.7433 0.5144 0.4465 0.045 Uiso 1 1 calc GR . . . . C36 C 0.9330(5) 0.5413(3) 0.3909(3) 0.0323(13) Uani 1 1 d . . . . . H36A H 0.9792 0.5503 0.4298 0.048 Uiso 1 1 calc GR . . . . H36B H 0.8735 0.5763 0.3822 0.048 Uiso 1 1 calc GR . . . . H36C H 0.9873 0.5400 0.3586 0.048 Uiso 1 1 calc GR . . . . C37 C 0.6151(5) 0.2713(3) 0.3039(2) 0.0288(13) Uani 1 1 d . . . . . O1 O 1.0939(3) 0.17711(17) 0.24000(18) 0.0363(10) Uani 1 1 d . . . . . C38 C 0.9065(6) 0.1397(3) 0.2714(3) 0.0504(18) Uani 1 1 d . . . . . H38A H 0.8332 0.1541 0.2885 0.076 Uiso 1 1 calc GR . . . . H38B H 0.9460 0.1055 0.2974 0.076 Uiso 1 1 calc GR . . . . H38C H 0.8861 0.1218 0.2306 0.076 Uiso 1 1 calc GR . . . . C39 C 0.9888(5) 0.1970(3) 0.2680(3) 0.0392(15) Uani 1 1 d . . . . . H39A H 0.9473 0.2328 0.2439 0.047 Uiso 1 1 calc R . . . . H39B H 1.0122 0.2141 0.3093 0.047 Uiso 1 1 calc R . . . . C40 C 1.1692(5) 0.2317(3) 0.2330(3) 0.0372(15) Uani 1 1 d . . . . . H40A H 1.1929 0.2518 0.2732 0.045 Uiso 1 1 calc R . . . . H40B H 1.1256 0.2654 0.2071 0.045 Uiso 1 1 calc R . . . . C41 C 1.2792(6) 0.2102(3) 0.2043(3) 0.0425(16) Uani 1 1 d . . . . . H41A H 1.3293 0.2488 0.1979 0.064 Uiso 1 1 calc GR . . . . H41B H 1.2555 0.1891 0.1652 0.064 Uiso 1 1 calc GR . . . . H41C H 1.3246 0.1788 0.2311 0.064 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0196(2) 0.01652(19) 0.0189(2) 0.00193(16) 0.00114(17) -0.00127(16) Rh2 0.0182(2) 0.01517(19) 0.0186(2) 0.00062(16) 0.00145(16) -0.00055(16) S1 0.0193(7) 0.0188(6) 0.0227(7) 0.0020(5) 0.0025(5) 0.0004(5) S2 0.0193(7) 0.0183(6) 0.0211(7) 0.0016(5) 0.0005(5) -0.0015(5) S3 0.0394(10) 0.0645(11) 0.0337(9) -0.0185(8) 0.0025(8) 0.0095(8) P1 0.0243(8) 0.0175(7) 0.0242(7) 0.0018(6) -0.0005(6) -0.0007(6) P2 0.0219(7) 0.0196(7) 0.0224(7) 0.0025(5) 0.0031(6) -0.0018(5) P3 0.0207(7) 0.0163(6) 0.0210(7) -0.0004(5) 0.0011(6) 0.0005(5) P4 0.0190(7) 0.0169(6) 0.0213(7) 0.0009(5) 0.0009(6) -0.0013(5) C1 0.035(3) 0.022(3) 0.027(3) 0.005(2) -0.003(3) -0.001(2) C2 0.026(3) 0.028(3) 0.024(3) 0.009(2) 0.003(2) 0.000(2) C3 0.026(3) 0.021(3) 0.031(3) 0.005(2) 0.000(2) -0.002(2) C4 0.029(3) 0.033(3) 0.043(4) -0.010(3) 0.004(3) 0.005(3) C5 0.027(3) 0.026(3) 0.040(3) 0.006(3) 0.000(3) 0.003(2) C6 0.035(4) 0.025(3) 0.044(4) 0.007(3) -0.003(3) 0.001(3) C7 0.028(3) 0.026(3) 0.021(3) 0.003(2) -0.002(2) -0.002(2) C8 0.043(4) 0.019(3) 0.039(4) -0.006(3) -0.004(3) -0.006(3) C9 0.048(4) 0.035(3) 0.032(3) 0.007(3) -0.019(3) -0.004(3) C10 0.050(4) 0.037(3) 0.033(3) -0.013(3) 0.004(3) -0.003(3) C11 0.023(3) 0.021(3) 0.030(3) 0.004(2) 0.000(2) -0.001(2) C12 0.044(4) 0.026(3) 0.036(4) 0.002(3) -0.003(3) -0.005(3) C13 0.032(3) 0.030(3) 0.048(4) 0.000(3) 0.005(3) -0.013(3) C14 0.031(3) 0.023(3) 0.039(3) -0.004(2) 0.004(3) -0.007(2) C15 0.026(3) 0.029(3) 0.025(3) 0.001(2) 0.006(2) 0.000(2) C16 0.029(3) 0.029(3) 0.032(3) 0.003(2) -0.001(3) 0.004(2) C17 0.035(3) 0.027(3) 0.036(3) -0.002(3) 0.010(3) 0.006(3) C18 0.028(3) 0.041(3) 0.036(3) 0.001(3) 0.013(3) 0.000(3) C19 0.028(3) 0.017(3) 0.023(3) 0.003(2) 0.002(2) 0.003(2) C20 0.023(3) 0.021(3) 0.024(3) 0.000(2) 0.004(2) -0.002(2) C21 0.020(3) 0.019(3) 0.025(3) -0.002(2) -0.004(2) 0.001(2) C22 0.020(3) 0.035(3) 0.023(3) -0.004(2) -0.001(2) -0.001(2) C23 0.024(3) 0.025(3) 0.039(3) 0.000(2) -0.006(3) -0.005(2) C24 0.029(3) 0.031(3) 0.031(3) 0.004(3) -0.005(3) 0.001(2) C25 0.025(3) 0.024(3) 0.020(3) -0.001(2) 0.002(2) 0.002(2) C26 0.039(4) 0.030(3) 0.039(4) 0.003(3) 0.017(3) 0.003(3) C27 0.028(3) 0.025(3) 0.035(3) 0.000(2) 0.009(3) 0.007(2) C28 0.030(3) 0.032(3) 0.033(3) -0.010(3) 0.001(3) 0.002(3) C29 0.022(3) 0.020(3) 0.025(3) 0.003(2) 0.005(2) 0.000(2) C30 0.034(3) 0.025(3) 0.026(3) 0.000(2) 0.005(3) 0.003(2) C31 0.029(3) 0.025(3) 0.021(3) -0.002(2) 0.001(2) 0.001(2) C32 0.027(3) 0.027(3) 0.038(3) 0.002(3) 0.010(3) -0.011(2) C33 0.027(3) 0.024(3) 0.024(3) 0.002(2) -0.003(2) -0.003(2) C34 0.028(3) 0.030(3) 0.027(3) 0.001(2) -0.009(2) 0.000(2) C35 0.029(3) 0.033(3) 0.025(3) -0.004(2) -0.008(2) 0.002(2) C36 0.029(3) 0.030(3) 0.036(3) -0.004(3) -0.008(3) -0.006(3) C37 0.025(3) 0.029(3) 0.032(3) -0.004(2) 0.002(3) 0.000(2) O1 0.042(3) 0.020(2) 0.048(3) -0.0031(18) 0.008(2) -0.0063(18) C38 0.046(4) 0.024(3) 0.084(5) -0.005(3) 0.014(4) 0.001(3) C39 0.045(4) 0.028(3) 0.045(4) -0.006(3) 0.008(3) 0.001(3) C40 0.043(4) 0.025(3) 0.041(4) 0.002(3) -0.008(3) -0.010(3) C41 0.054(4) 0.033(3) 0.040(4) -0.004(3) 0.002(3) -0.014(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 Rh1 S1 2.3661(13) . ? Rh1 S2 2.3717(14) . ? Rh1 P1 2.2546(15) . ? Rh1 P2 2.2510(13) . ? Rh2 S1 2.3856(13) . ? Rh2 S2 2.3836(13) . ? Rh2 P3 2.2741(14) . ? Rh2 P4 2.2655(13) . ? Rh2 C37 2.310(5) . ? S1 C37 1.774(6) . ? S2 C37 1.773(5) . ? S3 C37 1.670(6) . ? P1 C1 1.850(5) . ? P1 C3 1.903(5) . ? P1 C7 1.889(5) . ? P2 C2 1.856(5) . ? P2 C11 1.909(5) . ? P2 C15 1.908(5) . ? P3 C19 1.851(5) . ? P3 C21 1.899(5) . ? P3 C25 1.898(5) . ? P4 C20 1.852(5) . ? P4 C29 1.887(5) . ? P4 C33 1.896(5) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.542(7) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.537(7) . ? C3 C5 1.538(7) . ? C3 C6 1.534(7) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.526(7) . ? C7 C9 1.528(7) . ? C7 C10 1.524(7) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.517(7) . ? C11 C13 1.536(7) . ? C11 C14 1.527(7) . ? 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 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.529(7) . ? C15 C17 1.542(7) . ? C15 C18 1.537(7) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.529(7) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.541(7) . ? C21 C23 1.523(7) . ? C21 C24 1.540(7) . ? 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 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.531(7) . ? C25 C27 1.539(7) . ? C25 C28 1.533(7) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.535(7) . ? C29 C31 1.531(6) . ? C29 C32 1.532(6) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.538(7) . ? C33 C35 1.526(7) . ? C33 C36 1.539(7) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? O1 C39 1.438(6) . ? O1 C40 1.409(6) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C38 C39 1.489(8) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C40 C41 1.503(8) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Rh1 S2 72.97(5) . . ? P1 Rh1 S1 99.61(5) . . ? P1 Rh1 S2 172.21(5) . . ? P2 Rh1 S1 170.26(5) . . ? P2 Rh1 S2 99.82(5) . . ? P2 Rh1 P1 87.26(5) . . ? S2 Rh2 S1 72.41(5) . . ? P3 Rh2 S1 170.71(5) . . ? P3 Rh2 S2 99.62(5) . . ? P3 Rh2 C37 126.47(14) . . ? P4 Rh2 S1 100.00(5) . . ? P4 Rh2 S2 169.07(5) . . ? P4 Rh2 P3 87.19(5) . . ? P4 Rh2 C37 124.76(13) . . ? C37 Rh2 S1 44.36(14) . . ? C37 Rh2 S2 44.35(13) . . ? Rh1 S1 Rh2 92.37(5) . . ? C37 S1 Rh1 83.22(18) . . ? C37 S1 Rh2 65.56(17) . . ? Rh1 S2 Rh2 92.28(5) . . ? C37 S2 Rh1 83.08(19) . . ? C37 S2 Rh2 65.62(17) . . ? C1 P1 Rh1 109.73(18) . . ? C1 P1 C3 100.8(2) . . ? C1 P1 C7 104.4(2) . . ? C3 P1 Rh1 117.99(18) . . ? C7 P1 Rh1 114.27(17) . . ? C7 P1 C3 108.0(2) . . ? C2 P2 Rh1 109.70(17) . . ? C2 P2 C11 103.9(2) . . ? C2 P2 C15 101.7(2) . . ? C11 P2 Rh1 113.63(16) . . ? C15 P2 Rh1 117.94(16) . . ? C15 P2 C11 108.4(2) . . ? C19 P3 Rh2 108.91(16) . . ? C19 P3 C21 101.8(2) . . ? C19 P3 C25 104.9(2) . . ? C21 P3 Rh2 117.45(16) . . ? C25 P3 Rh2 114.47(16) . . ? C25 P3 C21 107.9(2) . . ? C20 P4 Rh2 108.71(16) . . ? C20 P4 C29 104.1(2) . . ? C20 P4 C33 101.2(2) . . ? C29 P4 Rh2 114.76(16) . . ? C29 P4 C33 108.6(2) . . ? C33 P4 Rh2 117.76(16) . . ? P1 C1 H1A 109.1 . . ? P1 C1 H1B 109.1 . . ? H1A C1 H1B 107.8 . . ? C2 C1 P1 112.7(3) . . ? C2 C1 H1A 109.1 . . ? C2 C1 H1B 109.1 . . ? P2 C2 H2A 109.1 . . ? P2 C2 H2B 109.1 . . ? C1 C2 P2 112.4(3) . . ? C1 C2 H2A 109.1 . . ? C1 C2 H2B 109.1 . . ? H2A C2 H2B 107.8 . . ? C4 C3 P1 107.5(4) . . ? C4 C3 C5 107.0(4) . . ? C5 C3 P1 110.6(3) . . ? C6 C3 P1 115.7(4) . . ? C6 C3 C4 107.3(4) . . ? C6 C3 C5 108.5(4) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 P1 109.7(4) . . ? C8 C7 C9 109.5(5) . . ? C9 C7 P1 116.5(4) . . ? C10 C7 P1 105.6(4) . . ? C10 C7 C8 107.1(4) . . ? C10 C7 C9 107.9(5) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 P2 110.5(3) . . ? C12 C11 C13 109.3(5) . . ? C12 C11 C14 107.2(4) . . ? C13 C11 P2 115.3(4) . . ? C14 C11 P2 106.7(4) . . ? C14 C11 C13 107.5(4) . . ? 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 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 P2 110.8(4) . . ? C16 C15 C17 108.6(4) . . ? C16 C15 C18 109.5(4) . . ? C17 C15 P2 105.9(4) . . ? C18 C15 P2 114.9(4) . . ? C18 C15 C17 106.9(4) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? P3 C19 H19A 109.2 . . ? P3 C19 H19B 109.2 . . ? H19A C19 H19B 107.9 . . ? C20 C19 P3 112.1(3) . . ? C20 C19 H19A 109.2 . . ? C20 C19 H19B 109.2 . . ? P4 C20 H20A 109.0 . . ? P4 C20 H20B 109.0 . . ? C19 C20 P4 113.1(3) . . ? C19 C20 H20A 109.0 . . ? C19 C20 H20B 109.0 . . ? H20A C20 H20B 107.8 . . ? C22 C21 P3 107.0(3) . . ? C23 C21 P3 111.1(4) . . ? C23 C21 C22 107.9(4) . . ? C23 C21 C24 110.0(4) . . ? C24 C21 P3 113.9(3) . . ? C24 C21 C22 106.6(4) . . ? 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 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 P3 109.0(3) . . ? C26 C25 C27 110.0(4) . . ? C26 C25 C28 107.3(4) . . ? C27 C25 P3 115.3(3) . . ? C28 C25 P3 107.6(3) . . ? C28 C25 C27 107.3(4) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 P4 107.6(3) . . ? C31 C29 P4 111.6(3) . . ? C31 C29 C30 105.6(4) . . ? C31 C29 C32 109.6(4) . . ? C32 C29 P4 114.2(4) . . ? C32 C29 C30 107.8(4) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 P4 110.9(3) . . ? C34 C33 C36 108.1(4) . . ? C35 C33 P4 106.9(4) . . ? C35 C33 C34 108.2(4) . . ? C35 C33 C36 107.4(4) . . ? C36 C33 P4 115.2(4) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? S1 C37 Rh2 70.08(18) . . ? S2 C37 Rh2 70.03(18) . . ? S2 C37 S1 105.2(3) . . ? S3 C37 Rh2 127.6(3) . . ? S3 C37 S1 126.7(3) . . ? S3 C37 S2 128.0(3) . . ? C40 O1 C39 110.5(4) . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C39 C38 H38A 109.5 . . ? C39 C38 H38B 109.5 . . ? C39 C38 H38C 109.5 . . ? O1 C39 C38 109.8(5) . . ? O1 C39 H39A 109.7 . . ? O1 C39 H39B 109.7 . . ? C38 C39 H39A 109.7 . . ? C38 C39 H39B 109.7 . . ? H39A C39 H39B 108.2 . . ? O1 C40 H40A 109.7 . . ? O1 C40 H40B 109.7 . . ? O1 C40 C41 110.0(5) . . ? H40A C40 H40B 108.2 . . ? C41 C40 H40A 109.7 . . ? C41 C40 H40B 109.7 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh1 S1 C37 Rh2 95.73(9) . . . . ? Rh1 S1 C37 S2 34.1(2) . . . . ? Rh1 S1 C37 S3 -141.6(4) . . . . ? Rh1 S2 C37 Rh2 -95.69(9) . . . . ? Rh1 S2 C37 S1 -34.0(2) . . . . ? Rh1 S2 C37 S3 141.6(4) . . . . ? Rh1 P1 C1 C2 -25.0(4) . . . . ? Rh1 P1 C7 C8 -51.4(4) . . . . ? Rh1 P1 C7 C9 -176.5(3) . . . . ? Rh1 P1 C7 C10 63.8(4) . . . . ? Rh1 P2 C2 C1 -25.4(4) . . . . ? Rh2 S1 C37 S2 -61.7(2) . . . . ? Rh2 S1 C37 S3 122.7(4) . . . . ? Rh2 S2 C37 S1 61.7(2) . . . . ? Rh2 S2 C37 S3 -122.7(4) . . . . ? Rh2 P3 C19 C20 -27.9(4) . . . . ? Rh2 P3 C21 C22 -39.3(4) . . . . ? Rh2 P3 C21 C23 78.3(4) . . . . ? Rh2 P3 C21 C24 -156.8(3) . . . . ? Rh2 P3 C25 C26 -47.5(4) . . . . ? Rh2 P3 C25 C27 -171.8(3) . . . . ? Rh2 P3 C25 C28 68.5(4) . . . . ? Rh2 P4 C20 C19 -27.4(4) . . . . ? Rh2 P4 C29 C30 60.6(3) . . . . ? Rh2 P4 C29 C31 -54.8(4) . . . . ? Rh2 P4 C29 C32 -179.8(3) . . . . ? Rh2 P4 C33 C34 78.3(4) . . . . ? Rh2 P4 C33 C35 -39.4(4) . . . . ? Rh2 P4 C33 C36 -158.5(3) . . . . ? P1 C1 C2 P2 32.0(5) . . . . ? P3 C19 C20 P4 35.5(4) . . . . ? C1 P1 C7 C8 -171.2(4) . . . . ? C1 P1 C7 C9 63.6(4) . . . . ? C1 P1 C7 C10 -56.1(4) . . . . ? C3 P1 C1 C2 -150.2(4) . . . . ? C3 P1 C7 C8 82.1(4) . . . . ? C3 P1 C7 C9 -43.1(5) . . . . ? C3 P1 C7 C10 -162.8(4) . . . . ? C7 P1 C1 C2 97.9(4) . . . . ? C11 P2 C2 C1 96.5(4) . . . . ? C15 P2 C2 C1 -151.0(4) . . . . ? C19 P3 C21 C22 79.5(4) . . . . ? C19 P3 C21 C23 -162.9(3) . . . . ? C19 P3 C21 C24 -38.0(4) . . . . ? C19 P3 C25 C26 -166.8(4) . . . . ? C19 P3 C25 C27 68.9(4) . . . . ? C19 P3 C25 C28 -50.8(4) . . . . ? C20 P4 C29 C30 -58.1(4) . . . . ? C20 P4 C29 C31 -173.5(4) . . . . ? C20 P4 C29 C32 61.5(4) . . . . ? C20 P4 C33 C34 -163.4(3) . . . . ? C20 P4 C33 C35 78.9(4) . . . . ? C20 P4 C33 C36 -40.3(4) . . . . ? C21 P3 C19 C20 -152.6(3) . . . . ? C21 P3 C25 C26 85.2(4) . . . . ? C21 P3 C25 C27 -39.1(4) . . . . ? C21 P3 C25 C28 -158.7(3) . . . . ? C25 P3 C19 C20 95.0(4) . . . . ? C25 P3 C21 C22 -170.4(3) . . . . ? C25 P3 C21 C23 -52.9(4) . . . . ? C25 P3 C21 C24 72.1(4) . . . . ? C29 P4 C20 C19 95.3(4) . . . . ? C29 P4 C33 C34 -54.3(4) . . . . ? C29 P4 C33 C35 -171.9(3) . . . . ? C29 P4 C33 C36 68.9(4) . . . . ? C33 P4 C20 C19 -152.0(3) . . . . ? C33 P4 C29 C30 -165.3(3) . . . . ? C33 P4 C29 C31 79.3(4) . . . . ? C33 P4 C29 C32 -45.6(4) . . . . ? C39 O1 C40 C41 179.5(5) . . . . ? C40 O1 C39 C38 176.4(5) . . . . ? _shelx_res_file ; TITL 15007b in P2(1)/c CELL 0.71073 11.2078 20.2575 22.1184 90 95.349 90 ZERR 4 0.0019 0.0034 0.0037 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O P Rh S UNIT 164 360 4 16 8 12 L.S. 10 PLAN 5 SIZE 0.03 0.05 0.15 TEMP -150 LIST 4 CONF BOND $H MORE -1 fmap 2 acta 50 OMIT 0 1 1 OMIT -3 6 6 REM REM REM WGHT 0.048500 FVAR 0.06755 RH1 5 0.598074 0.239082 0.425240 11.00000 0.01961 0.01652 = 0.01892 0.00193 0.00114 -0.00127 RH2 5 0.614374 0.378775 0.338856 11.00000 0.01820 0.01517 = 0.01856 0.00062 0.00145 -0.00055 S1 6 0.735294 0.283318 0.360948 11.00000 0.01934 0.01884 = 0.02275 0.00202 0.00254 0.00044 S2 6 0.483452 0.286194 0.340507 11.00000 0.01927 0.01829 = 0.02109 0.00155 0.00054 -0.00150 S3 6 0.625378 0.245643 0.232896 11.00000 0.03937 0.06447 = 0.03372 -0.01847 0.00248 0.00945 P1 4 0.728073 0.194496 0.497875 11.00000 0.02428 0.01754 = 0.02415 0.00183 -0.00050 -0.00072 P2 4 0.450767 0.190542 0.471741 11.00000 0.02194 0.01956 = 0.02238 0.00251 0.00311 -0.00183 P3 4 0.478664 0.458461 0.308852 11.00000 0.02066 0.01626 = 0.02099 -0.00042 0.00113 0.00050 P4 4 0.758956 0.454312 0.326095 11.00000 0.01902 0.01693 = 0.02129 0.00085 0.00085 -0.00129 C1 1 0.647695 0.137433 0.545262 11.00000 0.03497 0.02174 = 0.02725 0.00452 -0.00343 -0.00149 AFIX 23 H1A 2 0.655855 0.091813 0.530134 11.00000 -1.20000 H1B 2 0.685376 0.139084 0.587535 11.00000 -1.20000 AFIX 0 C2 1 0.513520 0.154329 0.544964 11.00000 0.02570 0.02809 = 0.02363 0.00879 0.00349 -0.00045 AFIX 23 H2A 2 0.502704 0.185998 0.578103 11.00000 -1.20000 H2B 2 0.468542 0.113689 0.552993 11.00000 -1.20000 AFIX 0 C3 1 0.850034 0.137945 0.473054 11.00000 0.02631 0.02059 = 0.03144 0.00496 0.00049 -0.00181 C4 1 0.792951 0.094396 0.421311 11.00000 0.02938 0.03290 = 0.04272 -0.01032 0.00430 0.00477 AFIX 137 H4A 2 0.855673 0.069249 0.403504 11.00000 -1.50000 H4B 2 0.750829 0.122348 0.390062 11.00000 -1.50000 H4C 2 0.735945 0.063813 0.437365 11.00000 -1.50000 AFIX 0 C5 1 0.949397 0.178368 0.446945 11.00000 0.02688 0.02568 = 0.03979 0.00614 0.00043 0.00300 AFIX 137 H5A 2 1.005094 0.148439 0.429030 11.00000 -1.50000 H5B 2 0.992845 0.203980 0.479532 11.00000 -1.50000 H5C 2 0.913581 0.208451 0.415630 11.00000 -1.50000 AFIX 0 C6 1 0.908237 0.091667 0.522185 11.00000 0.03477 0.02510 = 0.04371 0.00702 -0.00312 0.00147 AFIX 137 H6A 2 0.964406 0.062072 0.504213 11.00000 -1.50000 H6B 2 0.845991 0.065504 0.539313 11.00000 -1.50000 H6C 2 0.951497 0.117859 0.554417 11.00000 -1.50000 AFIX 0 C7 1 0.800996 0.256323 0.553639 11.00000 0.02779 0.02630 = 0.02059 0.00263 -0.00177 -0.00166 C8 1 0.854543 0.312722 0.519272 11.00000 0.04338 0.01941 = 0.03864 -0.00582 -0.00389 -0.00615 AFIX 137 H8A 2 0.877962 0.348698 0.547542 11.00000 -1.50000 H8B 2 0.794866 0.328879 0.487510 11.00000 -1.50000 H8C 2 0.925190 0.296812 0.500691 11.00000 -1.50000 AFIX 0 C9 1 0.895436 0.229424 0.601632 11.00000 0.04789 0.03527 = 0.03249 0.00713 -0.01942 -0.00419 AFIX 137 H9A 2 0.917848 0.263914 0.631629 11.00000 -1.50000 H9B 2 0.966401 0.215687 0.582116 11.00000 -1.50000 H9C 2 0.862630 0.191417 0.621935 11.00000 -1.50000 AFIX 0 C10 1 0.699360 0.285336 0.586434 11.00000 0.05019 0.03717 = 0.03269 -0.01334 0.00392 -0.00260 AFIX 137 H10A 2 0.731773 0.318206 0.616062 11.00000 -1.50000 H10B 2 0.660075 0.250024 0.607476 11.00000 -1.50000 H10C 2 0.640884 0.306433 0.556849 11.00000 -1.50000 AFIX 0 C11 1 0.379213 0.117121 0.428097 11.00000 0.02304 0.02062 = 0.02990 0.00388 -0.00004 -0.00136 C12 1 0.339019 0.136611 0.363176 11.00000 0.04376 0.02550 = 0.03623 0.00186 -0.00264 -0.00530 AFIX 137 H12A 2 0.306959 0.097802 0.340730 11.00000 -1.50000 H12B 2 0.407494 0.154108 0.343764 11.00000 -1.50000 H12C 2 0.276631 0.170516 0.363082 11.00000 -1.50000 AFIX 0 C13 1 0.274235 0.084634 0.456766 11.00000 0.03248 0.03031 = 0.04782 0.00020 0.00489 -0.01321 AFIX 137 H13A 2 0.249865 0.044468 0.434197 11.00000 -1.50000 H13B 2 0.206589 0.115430 0.455271 11.00000 -1.50000 H13C 2 0.299262 0.073273 0.499123 11.00000 -1.50000 AFIX 0 C14 1 0.477086 0.065041 0.425478 11.00000 0.03117 0.02275 = 0.03932 -0.00385 0.00387 -0.00721 AFIX 137 H14A 2 0.444136 0.026356 0.403149 11.00000 -1.50000 H14B 2 0.506711 0.051972 0.466833 11.00000 -1.50000 H14C 2 0.543225 0.083368 0.404771 11.00000 -1.50000 AFIX 0 C15 1 0.326096 0.245266 0.497022 11.00000 0.02593 0.02865 = 0.02542 0.00137 0.00573 -0.00009 C16 1 0.241214 0.267055 0.442573 11.00000 0.02891 0.02928 = 0.03171 0.00337 -0.00051 0.00374 AFIX 137 H16A 2 0.189455 0.302628 0.454953 11.00000 -1.50000 H16B 2 0.191719 0.229546 0.427608 11.00000 -1.50000 H16C 2 0.288048 0.282960 0.410251 11.00000 -1.50000 AFIX 0 C17 1 0.388903 0.306895 0.525918 11.00000 0.03475 0.02721 = 0.03614 -0.00209 0.01032 0.00618 AFIX 137 H17A 2 0.328869 0.340703 0.532411 11.00000 -1.50000 H17B 2 0.445676 0.324229 0.498755 11.00000 -1.50000 H17C 2 0.432073 0.294913 0.564948 11.00000 -1.50000 AFIX 0 C18 1 0.253199 0.214560 0.545386 11.00000 0.02843 0.04092 = 0.03558 0.00090 0.01265 0.00049 AFIX 137 H18A 2 0.195546 0.247010 0.557954 11.00000 -1.50000 H18B 2 0.307446 0.201400 0.580641 11.00000 -1.50000 H18C 2 0.210119 0.175690 0.528405 11.00000 -1.50000 AFIX 0 C19 1 0.558941 0.530379 0.280676 11.00000 0.02839 0.01661 = 0.02253 0.00315 0.00156 0.00312 AFIX 23 H19A 2 0.560968 0.526460 0.236169 11.00000 -1.20000 H19B 2 0.514681 0.571220 0.288863 11.00000 -1.20000 AFIX 0 C20 1 0.687163 0.535691 0.310625 11.00000 0.02276 0.02107 = 0.02403 -0.00007 0.00363 -0.00187 AFIX 23 H20A 2 0.686273 0.560154 0.349328 11.00000 -1.20000 H20B 2 0.735777 0.561400 0.283811 11.00000 -1.20000 AFIX 0 C21 1 0.366178 0.439327 0.241541 11.00000 0.01995 0.01933 = 0.02451 -0.00178 -0.00360 0.00093 C22 1 0.433825 0.400906 0.195244 11.00000 0.02033 0.03486 = 0.02340 -0.00378 -0.00141 -0.00124 AFIX 137 H22A 2 0.379056 0.391086 0.159210 11.00000 -1.50000 H22B 2 0.464689 0.359538 0.213590 11.00000 -1.50000 H22C 2 0.500757 0.427656 0.183486 11.00000 -1.50000 AFIX 0 C23 1 0.265624 0.395397 0.260245 11.00000 0.02396 0.02542 = 0.03920 0.00031 -0.00608 -0.00458 AFIX 137 H23A 2 0.212883 0.383058 0.224177 11.00000 -1.50000 H23B 2 0.219367 0.419392 0.288646 11.00000 -1.50000 H23C 2 0.299928 0.355477 0.279945 11.00000 -1.50000 AFIX 0 C24 1 0.313366 0.501072 0.208434 11.00000 0.02913 0.03145 = 0.03065 0.00418 -0.00510 0.00125 AFIX 137 H24A 2 0.265436 0.487754 0.171104 11.00000 -1.50000 H24B 2 0.378632 0.530019 0.198250 11.00000 -1.50000 H24C 2 0.262411 0.524746 0.234874 11.00000 -1.50000 AFIX 0 C25 1 0.392913 0.492544 0.372018 11.00000 0.02462 0.02360 = 0.02023 -0.00054 0.00192 0.00221 C26 1 0.347193 0.434941 0.408314 11.00000 0.03905 0.02995 = 0.03926 0.00347 0.01669 0.00260 AFIX 137 H26A 2 0.309945 0.452124 0.443464 11.00000 -1.50000 H26B 2 0.414467 0.406162 0.422282 11.00000 -1.50000 H26C 2 0.287911 0.409677 0.382423 11.00000 -1.50000 AFIX 0 C27 1 0.288679 0.539286 0.351406 11.00000 0.02817 0.02468 = 0.03480 -0.00037 0.00922 0.00721 AFIX 137 H27A 2 0.253606 0.556716 0.387101 11.00000 -1.50000 H27B 2 0.227425 0.514991 0.325863 11.00000 -1.50000 H27C 2 0.318652 0.575906 0.328132 11.00000 -1.50000 AFIX 0 C28 1 0.481649 0.531652 0.415178 11.00000 0.03020 0.03151 = 0.03319 -0.01049 0.00075 0.00179 AFIX 137 H28A 2 0.442582 0.544870 0.451123 11.00000 -1.50000 H28B 2 0.507704 0.571095 0.394377 11.00000 -1.50000 H28C 2 0.551376 0.503988 0.427619 11.00000 -1.50000 AFIX 0 C29 1 0.845915 0.439348 0.258302 11.00000 0.02213 0.02000 = 0.02520 0.00333 0.00494 -0.00019 C30 1 0.756573 0.441474 0.201368 11.00000 0.03405 0.02542 = 0.02593 0.00040 0.00489 0.00273 AFIX 137 H30A 2 0.798322 0.431087 0.165539 11.00000 -1.50000 H30B 2 0.721401 0.485699 0.196936 11.00000 -1.50000 H30C 2 0.692945 0.408995 0.205273 11.00000 -1.50000 AFIX 0 C31 1 0.900538 0.370026 0.259499 11.00000 0.02878 0.02484 = 0.02070 -0.00204 0.00150 0.00136 AFIX 137 H31A 2 0.943674 0.363665 0.223385 11.00000 -1.50000 H31B 2 0.836587 0.337073 0.259834 11.00000 -1.50000 H31C 2 0.956312 0.364973 0.296044 11.00000 -1.50000 AFIX 0 C32 1 0.943695 0.490673 0.250405 11.00000 0.02693 0.02732 = 0.03787 0.00155 0.00999 -0.01076 AFIX 137 H32A 2 0.973329 0.485268 0.210391 11.00000 -1.50000 H32B 2 1.009913 0.484457 0.282074 11.00000 -1.50000 H32C 2 0.910376 0.535116 0.253698 11.00000 -1.50000 AFIX 0 C33 1 0.868791 0.474435 0.394015 11.00000 0.02738 0.02371 = 0.02361 0.00206 -0.00322 -0.00327 C34 1 0.964736 0.420292 0.404236 11.00000 0.02769 0.03027 = 0.02696 0.00113 -0.00857 -0.00022 AFIX 137 H34A 2 1.005105 0.424297 0.445320 11.00000 -1.50000 H34B 2 1.023599 0.425254 0.374450 11.00000 -1.50000 H34C 2 0.926645 0.376825 0.399451 11.00000 -1.50000 AFIX 0 C35 1 0.797215 0.476248 0.449378 11.00000 0.02906 0.03331 = 0.02510 -0.00352 -0.00751 0.00233 AFIX 137 H35A 2 0.852324 0.479853 0.486321 11.00000 -1.50000 H35B 2 0.750080 0.435637 0.450927 11.00000 -1.50000 H35C 2 0.743262 0.514417 0.446451 11.00000 -1.50000 AFIX 0 C36 1 0.933031 0.541332 0.390865 11.00000 0.02917 0.02996 = 0.03577 -0.00445 -0.00774 -0.00611 AFIX 137 H36A 2 0.979194 0.550251 0.429842 11.00000 -1.50000 H36B 2 0.873543 0.576331 0.382151 11.00000 -1.50000 H36C 2 0.987259 0.540007 0.358596 11.00000 -1.50000 AFIX 0 C37 1 0.615075 0.271312 0.303950 11.00000 0.02517 0.02923 = 0.03182 -0.00386 0.00175 -0.00003 O1 3 1.093890 0.177111 0.240004 11.00000 0.04154 0.02047 = 0.04758 -0.00311 0.00766 -0.00626 C38 1 0.906484 0.139686 0.271415 11.00000 0.04552 0.02360 = 0.08354 -0.00460 0.01449 0.00080 AFIX 137 H38A 2 0.833170 0.154064 0.288485 11.00000 -1.50000 H38B 2 0.946022 0.105476 0.297440 11.00000 -1.50000 H38C 2 0.886123 0.121791 0.230592 11.00000 -1.50000 AFIX 0 C39 1 0.988763 0.197023 0.267963 11.00000 0.04458 0.02830 = 0.04535 -0.00579 0.00759 0.00144 AFIX 23 H39A 2 0.947261 0.232848 0.243903 11.00000 -1.20000 H39B 2 1.012246 0.214063 0.309315 11.00000 -1.20000 AFIX 0 C40 1 1.169243 0.231732 0.233005 11.00000 0.04308 0.02540 = 0.04079 0.00155 -0.00836 -0.01001 AFIX 23 H40A 2 1.192866 0.251781 0.273161 11.00000 -1.20000 H40B 2 1.125644 0.265439 0.207143 11.00000 -1.20000 AFIX 0 C41 1 1.279235 0.210206 0.204329 11.00000 0.05391 0.03338 = 0.03995 -0.00362 0.00228 -0.01394 AFIX 137 H41A 2 1.329345 0.248767 0.197937 11.00000 -1.50000 H41B 2 1.255458 0.189060 0.165204 11.00000 -1.50000 H41C 2 1.324635 0.178753 0.231144 11.00000 -1.50000 AFIX 0 HKLF 4 REM 15007b in P2(1)/c REM R1 = 0.0516 for 7183 Fo > 4sig(Fo) and 0.1018 for all 11463 data REM 486 parameters refined using 0 restraints END WGHT 0.0484 0.0000 REM Highest difference peak 1.609, deepest hole -0.922, 1-sigma level 0.140 Q1 1 0.6130 0.1922 0.2634 11.00000 0.05 1.61 Q2 1 0.5202 0.1891 0.4474 11.00000 0.05 0.67 Q3 1 0.6753 0.2879 0.4502 11.00000 0.05 0.61 Q4 1 0.4694 0.2750 0.4043 11.00000 0.05 0.61 Q5 1 0.2928 0.2139 0.6401 11.00000 0.05 0.60 ; _shelx_res_checksum 8760 _shelx_hkl_file ; -1 0 0 977.90 26.80 -1 0 0 1000.00 26.71 -1 0 0 996.95 27.10 -1 0 0 962.99 26.21 -2 0 0 3.14 1.00 -2 0 0 4.26 0.92 -2 0 0 4.35 0.97 -2 0 0 2.31 0.71 -3 0 0 67.41 3.29 -3 0 0 71.86 3.49 -3 0 0 73.37 3.03 -3 0 0 67.41 3.46 -4 0 0 31.98 2.18 -4 0 0 27.37 2.89 -4 0 0 27.29 2.90 -5 0 0 37.00 3.09 -5 0 0 39.65 3.18 -5 0 0 42.11 2.67 -6 0 0 148.07 6.88 -6 0 0 149.67 7.02 -6 0 0 144.58 6.00 -7 0 0 1.74 1.59 -7 0 0 2.24 1.42 -7 0 0 1.16 1.50 -8 0 0 176.24 8.48 -8 0 0 177.37 7.44 -8 0 0 163.57 8.54 -9 0 0 183.12 9.14 -9 0 0 177.84 9.38 -10 0 0 23.99 4.17 -10 0 0 25.77 4.14 -11 0 0 -1.42 1.61 -11 0 0 2.45 2.34 -12 0 0 1.13 2.28 -13 0 0 20.23 4.65 13 0 0 21.12 4.73 14 0 0 26.02 5.81 0 1 0 -0.28 0.13 -1 -1 0 367.75 10.42 -1 -1 0 378.14 10.54 1 -1 0 378.88 10.62 -1 1 0 373.50 10.26 1 1 0 358.16 10.31 -1 1 0 374.26 10.79 -2 -1 0 58.62 2.77 -2 -1 0 60.15 2.55 -2 -1 0 59.84 2.62 -2 -1 0 61.40 2.81 -2 1 0 65.56 2.93 -2 1 0 64.14 2.95 -2 1 0 64.01 2.46 -3 -1 0 184.24 6.62 -3 -1 0 184.50 6.43 -3 -1 0 180.45 6.10 -3 -1 0 177.22 6.52 -3 1 0 186.61 6.70 -3 1 0 188.37 6.03 -3 1 0 175.32 6.62 -4 -1 0 -0.81 0.83 -4 -1 0 -0.49 1.09 -4 -1 0 0.64 1.10 -4 -1 0 1.13 1.31 -4 1 0 0.27 1.20 -4 1 0 -0.24 0.86 -4 1 0 0.88 1.40 -5 -1 0 19.47 2.60 -5 -1 0 16.52 2.11 -5 -1 0 25.65 3.21 -5 1 0 17.15 2.66 -5 1 0 20.86 2.21 -5 1 0 17.69 2.84 -6 -1 0 170.38 7.69 -6 -1 0 160.29 6.57 -6 -1 0 174.89 7.38 -6 1 0 158.21 6.45 -6 1 0 163.66 7.53 -6 1 0 167.96 7.71 -7 -1 0 273.17 10.93 -7 -1 0 273.30 11.29 -7 -1 0 278.78 10.12 -7 1 0 284.02 11.38 -7 1 0 287.15 11.56 -7 1 0 284.50 10.04 -8 -1 0 174.24 7.44 -8 -1 0 173.38 8.69 -8 -1 0 173.22 8.34 -8 1 0 164.99 7.28 -8 1 0 174.93 8.63 -8 1 0 191.09 9.18 -9 -1 0 2.47 1.92 -9 -1 0 4.06 2.06 -9 1 0 5.80 2.47 -9 1 0 9.58 2.91 -10 -1 0 14.91 3.36 -10 -1 0 13.54 3.51 -10 1 0 15.11 3.42 -10 1 0 16.26 3.47 -11 -1 0 26.97 4.97 -11 -1 0 27.78 4.53 -11 1 0 23.34 4.50 -12 -1 0 8.29 3.55 -12 -1 0 8.67 3.36 12 -1 0 5.12 2.58 -12 1 0 18.06 4.13 13 -1 0 4.73 2.79 -13 1 0 5.88 3.15 14 -1 0 -1.84 2.45 14 1 0 -1.43 2.48 0 -2 0 270.69 7.85 0 -2 0 277.98 8.01 0 2 0 275.11 7.92 -1 -2 0 86.17 3.19 1 -2 0 87.13 3.26 -1 2 0 92.06 3.34 -1 2 0 87.27 3.05 1 2 0 84.80 3.11 2 -2 0 -0.42 0.84 -2 -2 0 0.80 0.90 -2 -2 0 1.20 0.87 -2 -2 0 -0.17 0.60 -2 2 0 0.84 0.73 2 2 0 -0.54 0.68 -2 2 0 0.47 0.87 -3 -2 0 23.86 2.40 -3 -2 0 22.51 1.84 3 -2 0 24.25 2.49 -3 -2 0 30.38 2.70 -3 2 0 24.09 1.78 3 2 0 28.13 2.30 -3 2 0 23.79 2.51 -4 -2 0 73.96 4.08 -4 -2 0 72.01 3.66 -4 -2 0 72.92 3.92 -4 2 0 70.76 4.14 -4 2 0 64.25 3.92 -4 2 0 80.14 3.49 -5 -2 0 57.80 3.51 -5 -2 0 51.90 3.17 -5 -2 0 53.06 3.71 -5 -2 0 52.95 3.60 -5 2 0 61.12 4.02 -5 2 0 61.05 4.07 -5 2 0 60.98 3.20 -6 -2 0 62.38 4.23 -6 -2 0 59.21 4.11 -6 -2 0 52.93 3.34 -6 -2 0 54.63 3.71 -6 2 0 45.14 3.73 -6 2 0 49.22 3.16 -6 2 0 49.73 4.05 -7 -2 0 23.84 3.19 -7 -2 0 25.29 3.73 -7 2 0 28.77 3.03 -7 2 0 21.11 3.51 -7 2 0 24.89 3.83 -8 -2 0 17.99 3.54 -8 -2 0 10.39 2.43 -8 2 0 15.81 2.52 -8 2 0 11.98 2.80 -9 -2 0 42.31 5.50 -9 -2 0 51.44 5.31 -9 2 0 47.52 5.57 9 2 0 45.63 4.46 10 -2 0 28.76 4.78 -10 -2 0 25.30 4.09 -10 -2 0 23.12 4.30 -10 2 0 16.60 3.72 11 -2 0 1.59 1.83 -11 -2 0 -0.16 2.24 -11 -2 0 0.06 2.09 -11 2 0 -0.25 1.84 12 -2 0 2.22 2.23 -12 -2 0 -0.64 2.40 -12 2 0 5.08 3.03 -13 -2 0 3.25 2.93 13 -2 0 1.03 2.61 -13 2 0 0.31 2.43 14 -2 0 6.81 3.40 -14 2 0 5.68 3.41 0 -3 0 -0.31 0.54 0 -3 0 -0.73 0.59 0 3 0 -0.46 0.61 0 3 0 -0.11 0.46 1 -3 0 3.97 1.12 -1 -3 0 2.62 0.87 -1 -3 0 3.93 1.02 1 -3 0 5.23 0.68 -1 3 0 4.68 1.01 -1 3 0 1.42 0.82 1 3 0 3.39 0.94 2 -3 0 268.34 8.78 -2 -3 0 258.35 8.76 -2 -3 0 265.24 8.61 -2 -3 0 273.63 7.83 2 3 0 272.88 8.47 -2 3 0 272.18 8.92 -2 3 0 258.84 8.22 3 -3 0 47.73 2.99 -3 -3 0 41.90 2.72 -3 -3 0 45.48 2.32 -3 -3 0 42.56 2.92 -3 3 0 43.69 2.48 3 3 0 43.27 2.66 -3 3 0 41.37 2.90 -4 -3 0 -0.47 1.11 -4 -3 0 -1.07 0.82 -4 -3 0 -2.57 0.89 4 -3 0 -1.09 1.15 4 3 0 0.73 0.90 -4 3 0 0.80 1.27 -4 3 0 0.51 0.93 -5 -3 0 2.70 1.28 -5 -3 0 4.45 1.57 5 -3 0 1.49 1.38 -5 -3 0 3.72 1.44 5 3 0 4.05 1.39 -5 3 0 1.54 1.38 -5 3 0 1.63 1.02 -6 -3 0 0.44 1.32 6 -3 0 0.95 1.28 -6 -3 0 -0.09 1.13 -6 -3 0 0.86 1.22 6 3 0 0.71 1.06 -6 3 0 0.05 1.34 -6 3 0 -0.88 0.86 -7 -3 0 11.60 2.72 -7 -3 0 13.07 2.48 7 -3 0 16.35 3.15 -7 3 0 9.25 1.87 7 3 0 11.50 2.16 -7 3 0 9.75 2.51 -8 -3 0 33.10 4.46 -8 -3 0 42.82 4.43 8 -3 0 42.27 5.12 -8 3 0 39.90 4.83 8 3 0 38.92 3.93 -8 3 0 39.68 3.18 9 -3 0 14.01 3.20 -9 -3 0 13.79 3.05 -9 -3 0 14.08 3.39 9 3 0 17.25 2.81 -9 3 0 14.22 3.28 -10 -3 0 0.59 1.88 -10 -3 0 0.74 1.77 10 -3 0 1.22 1.84 -10 3 0 -2.25 1.53 11 -3 0 1.15 2.15 -11 -3 0 -2.57 1.88 -11 3 0 5.51 2.72 -12 -3 0 -0.45 2.40 12 -3 0 4.70 2.64 -12 3 0 3.49 2.65 13 -3 0 2.81 2.96 -13 -3 0 -0.89 2.06 -13 3 0 -0.80 2.61 14 -3 0 17.50 4.85 -14 -3 0 26.77 5.71 -14 3 0 29.26 6.11 0 -4 0 302.31 9.55 0 -4 0 316.51 9.31 0 4 0 302.92 9.49 0 4 0 313.30 9.11 1 -4 0 63.82 2.36 -1 -4 0 60.80 2.90 -1 -4 0 57.85 2.95 1 -4 0 56.77 3.02 -1 4 0 59.73 2.86 1 4 0 58.17 2.97 -1 4 0 57.75 2.82 -2 -4 0 11.19 1.83 -2 -4 0 9.89 1.84 2 -4 0 13.24 2.02 -2 4 0 6.87 1.67 -2 4 0 8.10 1.41 2 4 0 8.12 1.52 -3 -4 0 11.34 1.28 3 -4 0 7.78 1.81 -3 -4 0 9.36 1.83 -3 -4 0 6.27 1.58 -3 4 0 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-14 4 0 -2.70 2.45 0 -5 0 0.08 0.97 0 -5 0 -0.55 0.73 0 5 0 1.32 1.04 0 5 0 0.34 0.69 1 -5 0 32.37 1.78 -1 -5 0 32.17 2.33 -1 -5 0 32.55 2.33 1 -5 0 33.55 2.41 -1 5 0 33.90 2.23 1 5 0 31.55 2.33 -1 5 0 33.34 2.35 2 -5 0 11.55 1.18 -2 -5 0 12.79 2.01 2 -5 0 7.06 1.73 -2 -5 0 13.93 2.14 2 5 0 14.39 2.15 -2 5 0 9.92 1.61 -2 5 0 16.66 2.21 -3 -5 0 0.51 1.24 -3 -5 0 2.14 0.70 3 -5 0 2.60 1.39 -3 -5 0 0.86 1.16 -3 5 0 3.82 1.27 3 5 0 3.08 1.24 -3 5 0 5.21 1.69 -4 -5 0 26.01 2.96 -4 -5 0 27.86 3.29 4 -5 0 32.63 3.52 -4 -5 0 23.04 1.80 -4 5 0 33.52 3.63 4 5 0 26.26 2.81 -4 5 0 28.05 2.77 -5 -5 0 8.05 2.10 -5 -5 0 11.24 1.71 -5 -5 0 11.02 2.28 5 -5 0 12.77 2.66 -5 5 0 11.66 2.50 -5 5 0 13.70 2.04 5 5 0 8.73 1.92 -6 -5 0 16.88 2.35 6 -5 0 13.98 2.93 -6 -5 0 14.64 2.96 -6 -5 0 13.17 2.56 -6 5 0 9.66 2.46 -6 5 0 16.23 2.35 6 5 0 18.29 2.66 -7 -5 0 69.69 4.85 7 -5 0 63.78 4.90 -7 -5 0 63.41 4.91 -7 -5 0 63.31 4.04 7 5 0 64.68 4.31 -7 5 0 66.17 5.00 -7 5 0 66.95 4.04 -8 -5 0 36.14 4.04 8 -5 0 31.16 4.43 -8 -5 0 29.49 4.09 -8 5 0 38.24 5.15 8 5 0 26.11 3.41 -8 5 0 42.55 4.01 9 -5 0 13.53 3.37 -9 -5 0 10.40 2.94 9 5 0 15.35 2.91 -9 5 0 11.08 3.05 -10 -5 0 22.98 4.41 10 -5 0 12.21 3.48 -10 5 0 23.20 4.55 -11 -5 0 5.81 2.75 11 -5 0 4.42 2.82 -11 5 0 1.83 2.20 12 -5 0 -3.37 1.89 -12 -5 0 -0.19 2.17 -12 5 0 -2.66 2.04 -13 -5 0 6.07 3.43 13 -5 0 0.61 2.51 -13 5 0 -0.72 2.29 -14 -5 0 -1.67 2.93 14 -5 0 0.74 3.22 -14 5 0 -1.85 2.89 0 -6 0 233.04 8.24 0 -6 0 232.26 7.82 0 6 0 247.50 7.57 0 6 0 232.80 8.26 1 -6 0 105.51 4.85 1 -6 0 107.05 4.00 -1 -6 0 105.89 4.79 -1 -6 0 111.48 4.67 1 6 0 106.58 3.44 1 6 0 105.51 4.73 -1 6 0 102.96 4.41 -1 6 0 109.54 4.67 -2 -6 0 14.66 2.15 -2 -6 0 19.04 2.43 2 -6 0 16.32 1.35 2 -6 0 19.47 2.64 -2 6 0 20.92 2.54 2 6 0 21.59 2.60 -2 6 0 16.95 2.18 -3 -6 0 17.75 2.50 3 -6 0 18.06 2.63 -3 -6 0 26.26 3.05 -3 6 0 24.40 2.91 3 6 0 22.69 1.15 3 6 0 23.22 2.69 -3 6 0 23.28 2.53 -4 -6 0 42.30 4.10 4 -6 0 37.68 3.85 -4 -6 0 38.89 3.16 -4 -6 0 36.81 2.01 -4 6 0 36.81 2.78 -4 6 0 38.67 3.87 4 6 0 41.01 3.14 -5 -6 0 117.02 4.62 -5 -6 0 114.03 5.84 5 -6 0 110.36 6.04 -5 -6 0 107.52 5.98 -5 6 0 105.50 6.10 5 6 0 119.13 5.65 -5 6 0 116.43 5.29 -6 -6 0 25.05 3.40 6 -6 0 27.51 3.78 -6 -6 0 31.81 2.98 -6 -6 0 34.12 4.36 -6 6 0 33.88 4.13 -6 6 0 26.63 2.99 6 6 0 28.66 3.37 7 -6 0 -1.16 1.24 -7 -6 0 1.53 1.67 -7 -6 0 1.26 1.56 -7 -6 0 0.72 1.17 -7 6 0 0.89 1.50 -7 6 0 -0.48 1.07 7 6 0 -0.96 1.11 -8 -6 0 26.90 4.03 8 -6 0 17.07 3.53 -8 -6 0 17.87 3.76 -8 6 0 29.22 3.41 -8 6 0 23.13 3.88 8 6 0 26.67 3.66 9 -6 0 24.47 4.53 -9 -6 0 16.33 3.65 9 6 0 33.75 4.20 -9 6 0 22.02 4.30 10 -6 0 21.19 4.17 -10 -6 0 25.64 4.67 -10 6 0 14.96 3.84 -11 -6 0 8.67 3.46 11 -6 0 4.78 2.80 -11 6 0 6.45 2.89 12 -6 0 -1.45 2.38 -12 -6 0 6.46 3.40 -12 6 0 3.47 2.93 13 -6 0 1.47 2.82 -13 -6 0 -1.72 2.66 -13 6 0 -1.70 2.14 -14 -6 0 1.50 3.49 14 -6 0 5.01 3.46 -14 6 0 7.95 4.04 0 -7 0 -0.05 0.92 0 -7 0 -0.21 1.20 0 7 0 -0.81 1.19 0 7 0 1.99 0.92 1 -7 0 31.33 2.04 1 -7 0 31.80 3.22 -1 -7 0 37.79 2.93 -1 -7 0 31.99 2.54 -1 7 0 33.76 3.20 1 7 0 34.31 1.62 1 7 0 36.28 3.38 -1 7 0 29.52 2.37 2 -7 0 339.32 11.68 2 -7 0 340.23 10.18 -2 -7 0 327.31 11.51 -2 -7 0 354.94 11.64 2 7 0 335.49 11.50 -2 7 0 328.28 11.40 -2 7 0 331.69 11.23 -3 -7 0 638.02 20.15 -3 -7 0 653.08 20.53 3 -7 0 677.99 18.65 -3 7 0 627.66 19.64 3 7 0 674.04 20.14 -3 7 0 643.12 20.49 4 -7 0 46.72 3.75 -4 -7 0 49.00 3.71 -4 -7 0 50.65 3.63 4 7 0 49.27 2.12 -4 7 0 46.89 3.79 4 7 0 48.21 3.57 -4 7 0 51.50 3.37 -5 -7 0 15.25 2.79 -5 -7 0 11.22 2.36 -5 -7 0 11.88 1.51 5 -7 0 9.32 2.44 -5 7 0 11.73 2.17 -5 7 0 13.04 2.75 5 7 0 10.12 2.24 -6 -7 0 67.36 4.83 -6 -7 0 69.35 5.07 -6 -7 0 68.46 3.52 6 -7 0 62.44 4.80 -6 7 0 69.67 5.03 6 7 0 70.40 4.59 -6 7 0 63.08 4.06 -7 -7 0 45.88 5.19 -7 -7 0 43.78 4.86 7 -7 0 49.65 5.48 -7 7 0 36.80 4.78 7 7 0 52.20 4.95 -7 7 0 44.24 3.47 8 -7 0 1.77 1.84 -8 -7 0 3.19 2.10 -8 -7 0 3.70 2.14 -8 7 0 4.58 2.27 8 7 0 5.99 2.01 -8 7 0 3.70 1.70 -9 -7 0 11.31 3.08 9 -7 0 12.94 3.31 -9 7 0 17.05 3.80 9 7 0 16.97 3.24 10 -7 0 21.84 4.42 -10 -7 0 21.88 4.38 -10 7 0 23.29 4.59 -11 -7 0 67.17 7.51 11 -7 0 63.46 7.71 -11 7 0 74.46 8.05 -12 -7 0 28.99 5.36 12 -7 0 19.37 4.72 -12 7 0 21.79 4.79 13 -7 0 4.68 3.15 -13 -7 0 4.19 3.59 -13 7 0 9.19 3.85 0 -8 0 67.91 4.06 0 -8 0 69.77 3.60 0 8 0 63.56 3.98 0 8 0 72.34 3.23 -1 -8 0 95.70 4.75 1 -8 0 107.56 5.19 1 -8 0 104.71 4.28 -1 -8 0 103.16 5.08 -1 8 0 101.91 4.99 1 8 0 102.20 5.10 -1 8 0 107.31 4.68 1 8 0 105.52 3.69 -2 -8 0 0.60 1.30 2 -8 0 2.71 0.90 2 -8 0 0.55 1.37 -2 -8 0 1.98 1.38 2 8 0 1.89 1.32 -2 8 0 2.23 1.42 -2 8 0 2.16 1.33 -3 -8 0 91.81 5.07 3 -8 0 88.90 5.15 -3 -8 0 99.99 5.18 3 -8 0 93.12 3.64 3 8 0 87.44 4.93 -3 8 0 88.52 4.93 -3 8 0 92.19 4.80 -4 -8 0 481.70 16.95 4 -8 0 487.65 17.02 4 -8 0 521.32 14.75 -4 -8 0 490.71 16.65 -4 8 0 489.08 16.98 4 8 0 493.09 16.43 -4 8 0 511.21 16.19 -5 -8 0 257.54 10.47 5 -8 0 261.67 10.95 -5 -8 0 255.03 10.73 -5 8 0 262.36 10.93 5 8 0 265.75 8.16 5 8 0 265.30 10.28 -5 8 0 253.32 9.72 6 -8 0 25.15 4.04 -6 -8 0 31.60 4.19 -6 -8 0 36.79 4.25 -6 8 0 33.58 3.72 6 8 0 36.71 4.16 -6 8 0 24.50 3.79 -7 -8 0 8.24 2.57 -7 -8 0 2.21 1.97 7 -8 0 6.41 2.51 7 8 0 6.48 2.04 -7 8 0 13.51 2.51 -7 8 0 8.07 2.69 -8 -8 0 21.89 4.22 -8 -8 0 20.58 3.61 8 -8 0 18.32 3.84 -8 8 0 17.69 3.80 -8 8 0 14.97 2.65 8 8 0 20.67 3.42 -9 -8 0 60.21 6.50 9 -8 0 40.15 5.62 -9 -8 0 56.14 6.86 -9 8 0 45.27 5.93 9 8 0 56.19 5.58 -10 -8 0 75.99 7.73 10 -8 0 74.37 8.04 -10 8 0 76.12 8.12 11 -8 0 18.21 4.48 -11 -8 0 16.12 4.11 -11 8 0 23.59 4.91 12 -8 0 0.51 2.60 -12 -8 0 0.93 2.57 -12 8 0 2.17 2.63 -13 -8 0 11.43 4.43 13 -8 0 10.31 3.90 -13 8 0 5.96 3.41 0 -9 0 -1.23 1.22 0 -9 0 0.61 0.96 0 9 0 -1.34 1.06 0 9 0 -0.90 0.72 -1 -9 0 89.52 4.95 -1 -9 0 81.49 4.49 1 -9 0 87.21 4.07 1 -9 0 95.05 5.14 -1 9 0 93.87 4.96 -1 9 0 92.40 4.38 1 9 0 96.28 5.09 1 9 0 97.75 3.52 -2 -9 0 124.30 6.04 -2 -9 0 119.49 6.01 2 -9 0 130.86 6.33 2 -9 0 133.32 4.97 -2 9 0 135.55 5.97 2 9 0 131.91 6.30 -2 9 0 124.06 5.99 3 -9 0 187.26 6.39 3 -9 0 182.55 8.23 -3 -9 0 182.09 7.97 -3 -9 0 196.20 8.24 3 9 0 197.71 8.21 -3 9 0 180.90 7.96 -3 9 0 191.33 7.83 4 -9 0 78.35 5.10 4 -9 0 75.10 3.31 -4 -9 0 73.70 4.90 -4 -9 0 78.88 4.97 -4 9 0 76.28 5.01 -4 9 0 78.23 4.60 4 9 0 81.47 4.95 5 -9 0 3.91 1.12 -5 -9 0 1.87 1.69 5 -9 0 3.72 1.74 -5 -9 0 -0.08 1.32 -5 9 0 5.91 1.76 -5 9 0 2.56 1.84 5 9 0 4.18 1.82 6 -9 0 40.40 5.13 -6 -9 0 44.37 4.73 -6 -9 0 41.13 4.86 6 9 0 41.65 4.66 -6 9 0 41.93 4.38 -6 9 0 38.53 4.86 -7 -9 0 65.98 5.51 7 -9 0 77.57 5.96 -7 -9 0 76.13 5.58 7 9 0 80.43 5.39 -7 9 0 83.90 5.06 -7 9 0 86.92 6.25 8 -9 0 3.57 2.08 -8 -9 0 4.74 2.26 -8 -9 0 4.95 2.48 8 9 0 3.90 2.01 -8 9 0 6.64 2.06 -8 9 0 2.75 1.94 -9 -9 0 -2.01 1.66 9 -9 0 1.06 2.10 -9 -9 0 2.41 2.18 9 9 0 -0.71 1.46 -9 9 0 -0.32 1.65 10 -9 0 0.97 2.19 -10 -9 0 7.17 2.90 -10 9 0 0.60 2.40 -11 -9 0 20.16 4.79 11 -9 0 17.96 4.50 -11 9 0 16.52 3.92 12 -9 0 7.06 3.86 -12 -9 0 12.26 4.26 -12 9 0 10.90 3.84 13 -9 0 1.02 3.31 -13 -9 0 3.32 2.87 -13 9 0 3.37 3.35 0 -10 0 25.63 3.33 0 -10 0 29.29 2.92 0 10 0 24.65 2.38 0 10 0 27.49 3.47 1 -10 0 17.01 2.80 -1 -10 0 13.19 2.23 -1 -10 0 10.55 2.27 1 -10 0 18.81 2.24 -1 10 0 14.31 2.48 1 10 0 17.28 1.62 1 10 0 10.15 2.19 -1 10 0 16.82 2.26 -2 -10 0 0.52 1.20 2 -10 0 1.20 0.78 2 -10 0 1.16 1.45 -2 -10 0 1.75 1.59 2 10 0 1.68 1.33 -2 10 0 1.18 1.38 -2 10 0 0.57 1.19 -3 -10 0 2.57 1.54 3 -10 0 4.00 1.94 3 -10 0 2.56 1.05 -3 -10 0 1.26 1.39 -3 10 0 3.07 1.51 3 10 0 2.28 1.37 -3 10 0 3.64 1.64 -4 -10 0 55.25 5.34 -4 -10 0 35.57 4.18 4 -10 0 40.06 2.34 4 -10 0 41.48 4.57 4 10 0 46.76 4.61 -4 10 0 46.51 4.43 -4 10 0 30.85 3.78 -5 -10 0 18.69 3.32 5 -10 0 20.75 3.53 -5 -10 0 28.21 3.85 -5 10 0 21.65 3.50 5 10 0 24.37 3.67 -5 10 0 20.20 2.99 -6 -10 0 -0.87 1.22 -6 -10 0 0.46 1.53 6 -10 0 -1.84 1.31 -6 10 0 -0.71 1.18 -6 10 0 -0.18 1.52 6 10 0 -1.37 1.30 7 -10 0 21.47 4.06 -7 -10 0 11.50 2.88 -7 -10 0 13.98 3.26 -7 10 0 11.27 3.05 7 10 0 16.70 3.43 -7 10 0 13.87 2.78 -8 -10 0 5.19 2.48 8 -10 0 1.35 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1.93 2 -12 0 -0.17 1.38 2 -12 0 2.76 1.15 -2 12 0 2.80 1.68 -2 12 0 1.69 1.36 2 12 0 2.55 1.57 -3 -12 0 -1.74 1.09 -3 -12 0 2.62 1.56 3 -12 0 -0.09 1.25 3 -12 0 -0.46 0.71 3 12 0 0.30 1.25 -3 12 0 1.66 1.45 -3 12 0 -0.10 1.28 -4 -12 0 32.57 4.28 -4 -12 0 23.27 3.80 4 -12 0 29.41 4.14 4 12 0 35.49 4.51 -4 12 0 26.63 3.77 -4 12 0 31.28 3.79 -5 -12 0 14.91 3.02 -5 -12 0 16.33 3.17 5 -12 0 13.29 3.21 5 12 0 17.93 3.32 -5 12 0 5.28 2.13 -5 12 0 13.65 3.02 -6 -12 0 1.93 1.65 -6 -12 0 -0.22 1.57 6 -12 0 -1.94 1.53 -6 12 0 0.47 1.91 6 12 0 -0.51 1.60 -6 12 0 -0.45 1.32 -7 -12 0 4.28 2.34 7 -12 0 2.78 2.19 -7 -12 0 5.10 2.51 7 12 0 5.10 2.29 -7 12 0 4.40 2.01 -7 12 0 2.05 2.23 -8 -12 0 52.29 6.83 8 -12 0 58.69 7.13 -8 -12 0 68.69 7.16 8 12 0 60.03 6.24 -8 12 0 51.78 6.49 -9 -12 0 13.75 3.59 9 -12 0 7.26 3.23 -9 -12 0 5.25 2.66 -9 12 0 7.54 2.97 9 12 0 10.24 3.31 -10 -12 0 1.06 2.28 10 -12 0 2.97 2.54 10 12 0 1.03 2.42 -10 12 0 -0.43 2.32 -11 -12 0 8.98 3.41 11 -12 0 5.04 3.22 -11 12 0 10.40 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2.47 3 6 -26 1.57 2.54 -3 6 26 0.51 2.04 -2 -6 26 8.60 3.64 2 -6 -26 4.16 3.21 2 6 -26 3.36 2.81 -1 -6 26 16.23 4.45 1 -6 -26 20.30 4.84 1 6 -26 16.45 4.62 0 -6 26 6.64 3.42 0 -6 -26 8.03 3.54 0 6 -26 12.39 4.22 1 -6 26 0.29 2.55 -1 -6 -26 8.91 3.80 -1 6 -26 2.53 2.91 -2 -6 -26 -0.69 2.58 2 -6 26 -2.85 1.94 -2 6 -26 0.23 2.71 3 -6 26 0.81 2.48 -3 -6 -26 0.29 2.69 -3 6 -26 7.66 4.39 -6 -7 26 4.99 3.56 6 7 -26 9.53 4.26 -6 7 26 11.10 3.94 -5 -7 26 1.70 3.24 5 -7 -26 1.33 2.47 5 7 -26 -0.86 2.74 -5 7 26 0.96 2.75 4 -7 -26 2.69 2.98 -4 -7 26 -1.68 2.28 4 7 -26 2.54 3.19 4 7 -26 2.94 3.11 -4 7 26 -1.28 2.26 3 -7 -26 15.98 4.40 -3 -7 26 10.71 3.87 3 7 -26 16.88 5.05 -3 7 26 19.46 4.68 2 -7 -26 13.73 4.61 -2 -7 26 10.26 3.68 2 7 -26 20.33 5.10 -1 -7 26 18.58 4.78 1 -7 -26 28.28 5.88 1 7 -26 11.26 4.01 0 -7 26 4.03 3.36 0 -7 -26 2.43 2.69 0 7 -26 -2.00 2.24 1 -7 26 1.55 2.44 -1 -7 -26 5.60 3.38 -1 7 -26 3.22 3.15 -2 -7 -26 3.63 3.32 2 -7 26 6.56 3.96 -2 7 -26 7.93 3.87 3 -7 26 10.15 4.33 -3 7 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7.75 4.09 2 -10 -26 24.71 5.84 2 10 -26 11.03 4.27 -1 -10 26 19.21 5.16 1 -10 -26 22.98 5.41 1 10 -26 23.73 5.55 0 -10 26 -2.70 2.15 0 10 -26 5.06 3.47 -1 10 -26 -0.13 2.97 2 -11 -26 2.45 2.83 2 11 -26 2.34 3.29 1 11 -26 4.24 3.37 -6 0 27 -1.90 2.06 5 0 -27 -0.41 2.60 -5 0 27 -0.71 2.27 4 0 -27 -3.57 2.19 -4 0 27 -0.66 1.85 -3 0 27 0.02 2.92 3 0 -27 1.42 3.07 -2 0 27 0.56 2.74 2 0 -27 3.89 3.24 -1 0 27 0.37 2.66 1 0 -27 1.23 2.61 0 0 -27 -2.90 2.03 0 0 27 0.21 2.17 1 0 27 -0.64 1.77 -1 0 -27 0.08 2.43 -2 0 -27 1.51 2.75 -3 0 -27 1.31 3.02 -6 -1 27 9.26 3.85 -6 1 27 6.26 3.23 -5 -1 27 31.56 5.67 5 -1 -27 16.15 4.83 -5 1 27 35.14 6.21 5 1 -27 11.37 4.16 -4 -1 27 8.76 3.40 4 -1 -27 2.82 3.28 -4 -1 27 0.14 2.83 4 1 -27 2.95 2.69 -4 1 27 7.31 3.43 3 -1 -27 -2.34 2.56 -3 -1 27 -1.70 2.40 3 1 -27 3.52 3.06 -3 1 27 -0.15 2.56 2 -1 -27 3.21 3.16 -2 -1 27 1.56 2.58 -2 1 27 0.04 2.53 2 1 -27 7.71 3.66 1 -1 -27 1.21 2.68 -1 -1 27 0.49 2.49 -1 1 27 -0.06 2.39 1 1 -27 -0.28 2.36 0 -1 -27 3.96 3.07 0 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4 3 -27 3.15 3.11 -3 -3 27 0.80 2.63 3 -3 -27 3.09 3.38 3 3 -27 3.48 3.37 -2 -3 27 1.35 2.64 2 -3 -27 -0.69 2.45 2 3 -27 -2.45 1.96 -1 -3 27 5.98 3.59 1 -3 -27 2.31 2.95 1 3 -27 8.36 3.73 -1 3 27 1.52 2.52 0 -3 -27 24.02 5.87 0 -3 27 11.29 4.26 0 3 -27 12.37 4.48 1 -3 27 2.58 3.09 -1 -3 -27 3.58 3.20 -1 3 -27 6.24 3.83 2 -3 27 -0.78 2.66 -2 -3 -27 -3.84 2.25 -2 3 -27 1.95 3.15 -3 -3 -27 3.89 3.17 -3 3 -27 7.54 4.54 -5 -4 27 1.63 3.06 5 -4 -27 -1.20 2.84 -5 -4 27 -2.65 2.23 -5 4 27 2.36 2.37 5 4 -27 0.17 2.90 4 -4 -27 -0.31 2.59 -4 -4 27 -1.62 2.66 -4 4 27 1.44 2.59 4 4 -27 -0.65 2.35 -3 -4 27 0.67 2.36 3 -4 -27 0.20 2.74 3 4 -27 5.83 3.62 -2 -4 27 -1.64 2.20 2 -4 -27 -0.32 2.32 2 4 -27 -1.17 2.10 -1 -4 27 1.54 2.77 1 -4 -27 -0.41 2.56 1 4 -27 0.66 2.38 -1 4 27 0.75 2.44 0 -4 -27 1.56 2.63 0 -4 27 2.55 2.78 0 4 -27 5.11 3.13 1 -4 27 -1.28 2.04 -1 -4 -27 -3.51 2.29 -1 4 -27 2.71 3.10 2 -4 27 4.12 3.42 -2 -4 -27 1.81 3.10 -2 4 -27 -1.15 2.65 -3 -4 -27 5.19 3.19 -5 -5 27 1.20 2.54 -5 -5 27 -2.00 2.33 5 5 -27 1.87 2.86 -5 5 27 6.27 3.27 4 -5 -27 0.02 2.82 -4 -5 27 0.55 2.80 -4 5 27 -0.57 1.91 4 5 -27 1.21 2.62 -3 -5 27 -0.48 2.61 3 -5 -27 -4.74 2.08 3 5 -27 0.52 2.57 2 -5 -27 11.48 4.35 -2 -5 27 5.10 3.71 2 5 -27 15.29 4.62 1 -5 -27 3.51 3.10 -1 -5 27 5.29 3.23 1 5 -27 10.05 4.18 0 -5 -27 1.98 3.02 0 -5 27 0.83 2.78 0 5 -27 0.60 2.37 -1 -5 -27 7.78 3.82 1 -5 27 7.89 3.58 -1 5 -27 0.29 2.79 2 -5 27 3.77 3.32 -2 -5 -27 3.63 3.23 -2 5 -27 7.39 3.97 5 6 -27 1.33 3.22 4 -6 -27 1.93 3.11 -4 -6 27 2.91 2.99 -4 6 27 3.73 2.78 4 6 -27 4.99 3.43 3 -6 -27 11.30 4.29 -3 -6 27 24.46 5.50 3 6 -27 14.20 4.80 2 -6 -27 10.03 3.75 -2 -6 27 2.88 3.05 2 6 -27 6.84 3.58 1 -6 -27 1.84 2.80 -1 -6 27 -2.46 1.84 1 6 -27 -1.95 2.23 0 -6 -27 5.08 3.56 0 -6 27 10.80 4.46 0 6 -27 10.96 4.42 -1 -6 -27 -2.09 2.38 1 -6 27 -1.87 2.41 -1 6 -27 -1.04 2.68 -2 -6 -27 15.89 4.97 -4 -7 27 -2.08 2.75 4 -7 -27 3.82 3.08 -4 7 27 4.07 3.00 4 7 -27 5.07 3.56 3 -7 -27 -2.31 2.63 -3 -7 27 -3.65 2.50 3 7 -27 1.62 3.10 2 -7 -27 7.72 4.05 -2 -7 27 6.99 3.44 2 7 -27 6.65 3.51 1 -7 -27 5.48 3.68 -1 -7 27 4.67 3.00 1 7 -27 3.96 3.59 0 -7 -27 1.74 2.75 0 -7 27 0.22 3.05 0 7 -27 2.14 3.05 -1 -7 -27 2.41 3.35 1 -7 27 5.42 4.09 -1 7 -27 14.47 5.27 3 -8 -27 1.96 2.89 -3 -8 27 -0.78 2.90 3 8 -27 -1.47 2.72 -2 -8 27 -3.28 2.05 2 -8 -27 -3.66 2.39 2 8 -27 1.30 3.05 1 -8 -27 -0.08 2.65 -1 -8 27 -0.48 2.29 1 8 -27 3.54 3.42 0 -8 -27 4.47 3.55 0 8 -27 0.99 3.20 -1 -8 -27 0.49 2.82 1 -9 -27 13.48 4.47 3 0 -28 2.31 3.54 -3 0 28 1.36 2.73 2 0 -28 13.13 4.47 -2 0 28 18.97 5.07 -1 0 28 4.06 3.16 1 0 -28 3.39 3.21 0 0 28 -1.91 2.21 0 0 -28 3.64 3.24 1 0 28 5.45 3.17 -1 0 -28 2.69 2.65 -4 -1 28 2.37 3.24 -3 -1 28 1.09 3.01 3 -1 -28 1.75 3.18 3 1 -28 2.59 2.93 2 -1 -28 0.80 2.81 -2 -1 28 2.32 2.95 -2 1 28 -0.02 2.62 2 1 -28 1.90 3.20 1 -1 -28 1.15 3.17 -1 -1 28 2.05 2.94 1 1 -28 -0.66 2.76 -1 1 28 1.05 2.76 0 -1 -28 -1.71 2.35 0 -1 28 -4.48 2.15 0 1 28 -0.35 2.25 0 1 -28 -2.45 2.42 -1 -1 -28 3.22 3.31 1 -1 28 -3.24 2.58 1 1 28 0.56 2.38 -1 1 -28 -1.94 2.61 -4 -2 28 8.65 3.24 3 -2 -28 7.16 4.63 -3 -2 28 10.51 4.03 3 2 -28 11.48 4.49 2 -2 -28 5.67 3.63 -2 -2 28 1.62 2.65 2 2 -28 4.81 3.08 -2 2 28 2.35 3.00 1 -2 -28 -0.77 2.81 -1 -2 28 -2.34 2.33 1 2 -28 -1.07 2.34 -1 2 28 -0.11 2.62 0 -2 -28 2.07 3.20 0 -2 28 3.06 2.99 0 2 28 -1.26 2.17 0 2 -28 -1.91 2.30 1 -2 28 8.87 3.97 -1 -2 -28 12.38 4.81 -1 2 -28 7.92 4.24 -4 -3 28 -1.14 2.52 -3 -3 28 2.87 3.36 3 -3 -28 12.44 4.76 3 3 -28 6.61 3.62 2 -3 -28 13.86 4.90 -2 -3 28 11.12 4.40 2 3 -28 9.58 4.46 1 -3 -28 11.27 4.35 -1 -3 28 8.86 4.02 -1 3 28 3.97 3.04 1 3 -28 5.24 3.54 0 -3 -28 3.41 3.64 0 -3 28 0.58 2.72 0 3 -28 7.09 4.04 0 3 28 3.96 2.82 -1 -3 -28 5.26 3.49 1 -3 28 2.28 2.99 -3 -4 28 29.14 5.89 3 -4 -28 22.98 5.53 3 4 -28 16.64 5.34 -2 -4 28 1.47 2.86 2 -4 -28 -1.95 2.61 2 4 -28 -1.41 2.82 1 -4 -28 -0.85 2.58 -1 -4 28 2.70 3.56 1 4 -28 1.44 3.32 0 -4 28 12.45 4.04 0 -4 -28 21.49 5.70 0 4 -28 13.89 4.76 -1 -4 -28 17.80 5.39 3 -5 -28 14.62 5.13 -3 -5 28 7.06 3.84 -2 -5 28 23.78 5.76 2 -5 -28 22.36 5.51 2 5 -28 22.06 6.13 -1 -5 28 31.96 6.76 1 -5 -28 33.13 6.43 0 -5 28 8.40 4.18 0 -5 -28 0.48 2.74 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 56783 #===END data_scu14117_compound4 _audit_creation_date 2014-12-11 _audit_creation_method ; Olex2 1.2 (compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959) ; _shelxl_version_number 2014-3 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C26 H58 N O2 P2 Rh S2 Si2' _chemical_formula_sum 'C26 H58 N O2 P2 Rh S2 Si2' _chemical_formula_weight 701.88 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _space_group_IT_number 61 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 12.893(3) _cell_length_b 21.409(5) _cell_length_c 27.026(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 7460(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 22689 _cell_measurement_temperature 173 _cell_measurement_theta_max 25.68 _cell_measurement_theta_min 3.02 _exptl_absorpt_coefficient_mu 0.741 _exptl_absorpt_correction_T_max 0.942 _exptl_absorpt_correction_T_min 0.292 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.250 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 2976 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.080 _diffrn_reflns_av_R_equivalents 0.2007 _diffrn_reflns_av_unetI/netI 0.1183 _diffrn_reflns_Laue_measured_fraction_full 0.961 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 54860 _diffrn_reflns_point_group_measured_fraction_full 0.961 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 25.681 _diffrn_reflns_theta_min 3.015 _diffrn_ambient_temperature 173.15 _diffrn_detector_area_resol_mean 6.849 _diffrn_measured_fraction_theta_full 0.961 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Mo K\a' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _reflns_number_gt 4391 _reflns_number_total 7039 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_data_collection 'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r13' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'SIR2008 (Burla et al., 2007)' _refine_diff_density_max 2.022 _refine_diff_density_min -1.618 _refine_diff_density_rms 0.146 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 343 _refine_ls_number_reflns 7039 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1568 _refine_ls_R_factor_gt 0.1042 _refine_ls_restrained_S_all 1.133 _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^)+(0.0271P)^2^+124.7009P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2220 _refine_ls_wR_factor_ref 0.2420 _refine_special_details ; ? ; _atom_sites_solution_hydrogens geom _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 Rh1 Rh 0.45864(7) 0.20491(4) 0.33409(3) 0.0313(3) Uani 1 1 d . . . . . P1 P 0.5576(2) 0.28779(13) 0.30642(12) 0.0340(7) Uani 1 1 d . . . . . P2 P 0.5981(2) 0.14261(13) 0.31227(12) 0.0314(7) Uani 1 1 d . . . . . S1 S 0.3205(2) 0.27103(13) 0.34816(13) 0.0405(8) Uani 1 1 d . . . . . Si1 Si 0.0456(3) 0.27169(16) 0.42922(14) 0.0451(9) Uani 1 1 d . . . . . S2 S 0.3740(2) 0.11987(14) 0.36753(13) 0.0447(8) Uani 1 1 d . . . . . Si2 Si 0.2536(3) 0.01327(17) 0.43515(15) 0.0479(9) Uani 1 1 d . . . . . O1 O 0.1409(6) 0.2810(3) 0.3871(3) 0.041(2) Uani 1 1 d . . . . . O2 O 0.2105(7) 0.0843(4) 0.4171(4) 0.055(3) Uani 1 1 d . . . . . N1 N 0.2010(8) 0.1847(4) 0.3984(4) 0.041(2) Uani 1 1 d . . . . . C19 C 0.2183(8) 0.2402(6) 0.3799(4) 0.037(3) Uani 1 1 d . . . . . C13 C 0.4762(9) 0.0551(5) 0.2588(5) 0.048(3) Uani 1 1 d . . . . . H13A H 0.4867 0.0228 0.2830 0.073 Uiso 1 1 calc GR . . . . H13B H 0.4599 0.0365 0.2274 0.073 Uiso 1 1 calc GR . . . . H13C H 0.4199 0.0814 0.2691 0.073 Uiso 1 1 calc GR . . . . C11 C 0.5765(9) 0.0947(5) 0.2539(5) 0.037(3) Uani 1 1 d . . . . . C7 C 0.6105(10) 0.3408(5) 0.3588(5) 0.047(3) Uani 1 1 d . . . . . C18 C 0.6490(10) 0.1238(6) 0.4111(4) 0.045(3) Uani 1 1 d . . . . . H18A H 0.6804 0.1643 0.4081 0.067 Uiso 1 1 calc GR . . . . H18B H 0.6847 0.1002 0.4360 0.067 Uiso 1 1 calc GR . . . . H18C H 0.5775 0.1285 0.4203 0.067 Uiso 1 1 calc GR . . . . C3 C 0.5064(9) 0.3413(5) 0.2545(5) 0.037(3) Uani 1 1 d . . . . . C20 C 0.2589(10) 0.1333(5) 0.3944(5) 0.042(3) Uani 1 1 d . . . . . C2 C 0.7094(8) 0.1944(5) 0.2963(4) 0.035(3) Uani 1 1 d . . . . . H2A H 0.7507 0.2015 0.3258 0.043 Uiso 1 1 calc R . . . . H2B H 0.7529 0.1735 0.2722 0.043 Uiso 1 1 calc R . . . . C4 C 0.4483(11) 0.2963(6) 0.2193(5) 0.060(4) Uani 1 1 d . . . . . H4A H 0.4941 0.2631 0.2095 0.089 Uiso 1 1 calc GR . . . . H4B H 0.4256 0.3187 0.1905 0.089 Uiso 1 1 calc GR . . . . H4C H 0.3893 0.2790 0.2360 0.089 Uiso 1 1 calc GR . . . . C6 C 0.5899(9) 0.3772(5) 0.2259(5) 0.047(3) Uani 1 1 d . . . . . H6A H 0.6318 0.4005 0.2487 0.070 Uiso 1 1 calc GR . . . . H6B H 0.5574 0.4053 0.2030 0.070 Uiso 1 1 calc GR . . . . H6C H 0.6327 0.3482 0.2081 0.070 Uiso 1 1 calc GR . . . . C16 C 0.6010(10) 0.0258(5) 0.3659(5) 0.047(3) Uani 1 1 d . . . . . H16A H 0.5286 0.0322 0.3723 0.071 Uiso 1 1 calc GR . . . . H16B H 0.6311 0.0025 0.3927 0.071 Uiso 1 1 calc GR . . . . H16C H 0.6092 0.0029 0.3356 0.071 Uiso 1 1 calc GR . . . . C15 C 0.6560(10) 0.0895(5) 0.3615(5) 0.042(3) Uani 1 1 d . . . . . C23 C -0.0480(10) 0.2079(6) 0.4116(5) 0.056(3) Uani 1 1 d . . . . . H23A H -0.0616 0.2099 0.3767 0.083 Uiso 1 1 calc GR . . . . H23B H -0.1117 0.2134 0.4295 0.083 Uiso 1 1 calc GR . . . . H23C H -0.0185 0.1680 0.4197 0.083 Uiso 1 1 calc GR . . . . C1 C 0.6744(8) 0.2570(5) 0.2754(5) 0.036(3) Uani 1 1 d . . . . . H1A H 0.6601 0.2523 0.2403 0.043 Uiso 1 1 calc R . . . . H1B H 0.7304 0.2870 0.2789 0.043 Uiso 1 1 calc R . . . . C25 C 0.3702(13) 0.0208(7) 0.4753(5) 0.073(5) Uani 1 1 d . . . . . H25A H 0.4250 0.0406 0.4570 0.109 Uiso 1 1 calc GR . . . . H25B H 0.3924 -0.0199 0.4857 0.109 Uiso 1 1 calc GR . . . . H25C H 0.3535 0.0456 0.5038 0.109 Uiso 1 1 calc GR . . . . C5 C 0.4247(9) 0.3890(6) 0.2731(5) 0.050(4) Uani 1 1 d . . . . . H5A H 0.3710 0.3674 0.2907 0.075 Uiso 1 1 calc GR . . . . H5B H 0.3952 0.4106 0.2454 0.075 Uiso 1 1 calc GR . . . . H5C H 0.4575 0.4185 0.2948 0.075 Uiso 1 1 calc GR . . . . C17 C 0.7723(9) 0.0744(6) 0.3512(5) 0.050(3) Uani 1 1 d . . . . . H17A H 0.7810 0.0634 0.3171 0.074 Uiso 1 1 calc GR . . . . H17B H 0.7937 0.0401 0.3717 0.074 Uiso 1 1 calc GR . . . . H17C H 0.8139 0.1104 0.3587 0.074 Uiso 1 1 calc GR . . . . C12 C 0.5601(11) 0.1410(5) 0.2107(5) 0.053(4) Uani 1 1 d . . . . . H12A H 0.5042 0.1690 0.2186 0.080 Uiso 1 1 calc GR . . . . H12B H 0.5433 0.1183 0.1811 0.080 Uiso 1 1 calc GR . . . . H12C H 0.6225 0.1646 0.2055 0.080 Uiso 1 1 calc GR . . . . C9 C 0.6705(10) 0.3987(5) 0.3402(5) 0.050(3) Uani 1 1 d . . . . . H9A H 0.7094 0.3878 0.3111 0.075 Uiso 1 1 calc GR . . . . H9B H 0.7170 0.4128 0.3655 0.075 Uiso 1 1 calc GR . . . . H9C H 0.6223 0.4313 0.3322 0.075 Uiso 1 1 calc GR . . . . C21 C -0.0220(11) 0.3474(6) 0.4279(6) 0.067(4) Uani 1 1 d . . . . . H21A H 0.0082 0.3748 0.4521 0.100 Uiso 1 1 calc GR . . . . H21B H -0.0941 0.3412 0.4354 0.100 Uiso 1 1 calc GR . . . . H21C H -0.0154 0.3656 0.3957 0.100 Uiso 1 1 calc GR . . . . C26 C 0.2769(12) -0.0374(6) 0.3799(5) 0.064(4) Uani 1 1 d . . . . . H26A H 0.2161 -0.0375 0.3593 0.096 Uiso 1 1 calc GR . . . . H26B H 0.2918 -0.0792 0.3905 0.096 Uiso 1 1 calc GR . . . . H26C H 0.3346 -0.0214 0.3614 0.096 Uiso 1 1 calc GR . . . . C14 C 0.6681(9) 0.0525(6) 0.2383(5) 0.049(3) Uani 1 1 d . . . . . H14A H 0.7297 0.0774 0.2351 0.073 Uiso 1 1 calc GR . . . . H14B H 0.6526 0.0331 0.2072 0.073 Uiso 1 1 calc GR . . . . H14C H 0.6790 0.0209 0.2630 0.073 Uiso 1 1 calc GR . . . . C22 C 0.1016(13) 0.2588(8) 0.4905(5) 0.076(5) Uani 1 1 d . . . . . H22A H 0.1207 0.2157 0.4939 0.114 Uiso 1 1 calc GR . . . . H22B H 0.0514 0.2694 0.5154 0.114 Uiso 1 1 calc GR . . . . H22C H 0.1620 0.2846 0.4944 0.114 Uiso 1 1 calc GR . . . . C10 C 0.6868(9) 0.2997(6) 0.3880(5) 0.048(3) Uani 1 1 d . . . . . H10A H 0.6547 0.2604 0.3954 0.072 Uiso 1 1 calc GR . . . . H10B H 0.7053 0.3203 0.4183 0.072 Uiso 1 1 calc GR . . . . H10C H 0.7481 0.2928 0.3686 0.072 Uiso 1 1 calc GR . . . . C8 C 0.5224(10) 0.3604(6) 0.3934(5) 0.050(3) Uani 1 1 d . . . . . H8A H 0.4733 0.3854 0.3754 0.075 Uiso 1 1 calc GR . . . . H8B H 0.5501 0.3842 0.4204 0.075 Uiso 1 1 calc GR . . . . H8C H 0.4883 0.3238 0.4060 0.075 Uiso 1 1 calc GR . . . . C24 C 0.1412(13) -0.0157(7) 0.4726(7) 0.087(6) Uani 1 1 d . . . . . H24A H 0.1347 0.0090 0.5021 0.130 Uiso 1 1 calc GR . . . . H24B H 0.1527 -0.0586 0.4815 0.130 Uiso 1 1 calc GR . . . . H24C H 0.0788 -0.0125 0.4534 0.130 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0266(4) 0.0245(4) 0.0429(5) 0.0007(4) 0.0039(4) 0.0007(4) P1 0.0290(16) 0.0215(13) 0.0516(19) -0.0007(13) 0.0038(14) 0.0008(13) P2 0.0268(15) 0.0232(13) 0.0443(18) -0.0004(13) 0.0042(14) 0.0007(12) S1 0.0277(15) 0.0292(14) 0.065(2) 0.0051(14) 0.0077(15) 0.0024(12) Si1 0.0352(19) 0.0446(19) 0.055(2) -0.0134(16) 0.0079(18) 0.0003(16) S2 0.0353(17) 0.0306(15) 0.068(2) 0.0046(15) 0.0146(16) 0.0005(14) Si2 0.047(2) 0.0404(19) 0.056(2) 0.0061(17) 0.0042(19) -0.0042(18) O1 0.025(4) 0.028(4) 0.070(6) 0.002(4) 0.007(4) 0.003(3) O2 0.048(6) 0.035(5) 0.083(7) 0.003(5) 0.014(5) -0.002(4) N1 0.037(6) 0.038(6) 0.047(7) 0.001(5) 0.005(5) 0.003(5) C19 0.023(6) 0.049(7) 0.039(7) 0.000(6) -0.004(5) 0.010(6) C13 0.040(8) 0.038(7) 0.067(9) -0.004(6) 0.002(7) 0.002(6) C11 0.038(7) 0.026(5) 0.046(7) 0.001(5) 0.003(6) -0.002(5) C7 0.055(8) 0.029(6) 0.058(9) -0.007(6) 0.010(7) -0.005(6) C18 0.045(8) 0.042(7) 0.047(8) 0.008(6) -0.012(6) 0.008(6) C3 0.034(6) 0.025(5) 0.053(8) 0.016(5) 0.009(6) 0.010(5) C20 0.037(7) 0.033(6) 0.057(9) -0.005(6) -0.001(6) -0.003(6) C2 0.031(6) 0.031(6) 0.044(7) -0.001(5) 0.003(5) 0.006(5) C4 0.080(10) 0.033(6) 0.066(9) 0.014(6) -0.035(8) 0.016(7) C6 0.036(7) 0.033(6) 0.070(10) 0.008(6) 0.011(7) -0.001(6) C16 0.062(9) 0.022(6) 0.058(9) 0.005(5) 0.003(7) 0.012(6) C15 0.047(8) 0.023(6) 0.056(8) 0.005(5) -0.004(6) 0.003(5) C23 0.043(8) 0.054(8) 0.070(9) 0.000(7) 0.005(7) -0.014(7) C1 0.017(5) 0.028(6) 0.063(8) 0.007(5) 0.000(5) -0.006(5) C25 0.095(13) 0.079(11) 0.044(9) 0.018(8) -0.024(9) -0.020(10) C5 0.030(7) 0.041(7) 0.078(10) 0.015(7) 0.014(7) 0.000(6) C17 0.032(7) 0.044(7) 0.072(10) 0.013(7) -0.002(7) 0.001(6) C12 0.068(10) 0.035(7) 0.056(9) -0.004(6) -0.004(7) -0.008(7) C9 0.039(7) 0.034(6) 0.076(10) -0.008(6) -0.004(7) -0.008(6) C21 0.044(8) 0.057(9) 0.099(12) -0.032(8) 0.002(8) 0.011(7) C26 0.069(10) 0.050(8) 0.073(11) -0.011(8) -0.021(8) -0.002(8) C14 0.033(7) 0.048(7) 0.065(10) -0.003(7) 0.012(6) -0.004(6) C22 0.085(12) 0.095(12) 0.048(9) -0.021(9) 0.009(9) 0.004(10) C10 0.038(7) 0.042(7) 0.065(9) -0.013(7) -0.009(6) -0.008(6) C8 0.043(8) 0.043(7) 0.064(9) -0.013(6) 0.001(7) 0.008(6) C24 0.080(12) 0.051(9) 0.130(16) 0.017(10) 0.030(11) -0.021(9) _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 Rh1 P1 2.310(3) . ? Rh1 P2 2.315(3) . ? Rh1 S1 2.307(3) . ? Rh1 S2 2.307(3) . ? P1 C7 1.939(13) . ? P1 C3 1.928(11) . ? P1 C1 1.846(11) . ? P2 C11 1.902(12) . ? P2 C2 1.863(11) . ? P2 C15 1.902(12) . ? S1 C19 1.705(12) . ? Si1 O1 1.686(8) . ? Si1 C23 1.883(13) . ? Si1 C21 1.840(13) . ? Si1 C22 1.827(15) . ? S2 C20 1.677(13) . ? Si2 O2 1.691(9) . ? Si2 C25 1.862(15) . ? Si2 C26 1.870(14) . ? Si2 C24 1.873(15) . ? O1 C19 1.341(13) . ? O2 C20 1.365(14) . ? N1 C19 1.308(14) . ? N1 C20 1.335(14) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C13 C11 1.552(16) . ? C11 C12 1.548(16) . ? C11 C14 1.545(16) . ? C7 C9 1.544(16) . ? C7 C10 1.537(17) . ? C7 C8 1.530(17) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C18 C15 1.531(17) . ? C3 C4 1.548(17) . ? C3 C6 1.532(15) . ? C3 C5 1.550(15) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 C1 1.525(14) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C16 C15 1.543(15) . ? C15 C17 1.558(16) . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Rh1 P2 86.06(10) . . ? S1 Rh1 P1 90.48(10) . . ? S1 Rh1 P2 174.42(12) . . ? S1 Rh1 S2 93.12(11) . . ? S2 Rh1 P1 173.90(12) . . ? S2 Rh1 P2 90.71(11) . . ? C7 P1 Rh1 114.1(4) . . ? C3 P1 Rh1 120.2(4) . . ? C3 P1 C7 107.7(5) . . ? C1 P1 Rh1 108.9(3) . . ? C1 P1 C7 104.7(6) . . ? C1 P1 C3 99.2(5) . . ? C11 P2 Rh1 114.1(4) . . ? C2 P2 Rh1 108.3(3) . . ? C2 P2 C11 104.0(5) . . ? C2 P2 C15 102.4(5) . . ? C15 P2 Rh1 118.1(4) . . ? C15 P2 C11 108.3(5) . . ? C19 S1 Rh1 116.2(4) . . ? O1 Si1 C23 112.5(5) . . ? O1 Si1 C21 103.2(6) . . ? O1 Si1 C22 110.0(6) . . ? C21 Si1 C23 109.3(6) . . ? C22 Si1 C23 111.9(7) . . ? C22 Si1 C21 109.7(7) . . ? C20 S2 Rh1 117.0(4) . . ? O2 Si2 C25 110.8(6) . . ? O2 Si2 C26 110.1(6) . . ? O2 Si2 C24 101.6(6) . . ? C25 Si2 C26 112.7(7) . . ? C25 Si2 C24 109.8(7) . . ? C26 Si2 C24 111.3(7) . . ? C19 O1 Si1 124.3(7) . . ? C20 O2 Si2 132.1(8) . . ? C19 N1 C20 128.5(11) . . ? O1 C19 S1 113.4(8) . . ? N1 C19 S1 132.5(9) . . ? N1 C19 O1 114.1(10) . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? C13 C11 P2 110.2(8) . . ? C12 C11 P2 107.4(7) . . ? C12 C11 C13 107.5(10) . . ? C14 C11 P2 115.4(9) . . ? C14 C11 C13 110.0(9) . . ? C14 C11 C12 105.9(10) . . ? C9 C7 P1 114.1(9) . . ? C10 C7 P1 105.4(8) . . ? C10 C7 C9 107.8(11) . . ? C8 C7 P1 110.1(9) . . ? C8 C7 C9 110.6(10) . . ? C8 C7 C10 108.6(11) . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? C4 C3 P1 104.0(7) . . ? C4 C3 C5 106.4(10) . . ? C6 C3 P1 115.1(8) . . ? C6 C3 C4 110.0(11) . . ? C6 C3 C5 108.1(9) . . ? C5 C3 P1 112.8(9) . . ? O2 C20 S2 117.9(9) . . ? N1 C20 S2 132.2(10) . . ? N1 C20 O2 109.9(10) . . ? P2 C2 H2A 109.1 . . ? P2 C2 H2B 109.1 . . ? H2A C2 H2B 107.8 . . ? C1 C2 P2 112.4(7) . . ? C1 C2 H2A 109.1 . . ? C1 C2 H2B 109.1 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? C18 C15 P2 107.6(7) . . ? C18 C15 C16 109.1(10) . . ? C18 C15 C17 108.2(10) . . ? C16 C15 P2 113.8(9) . . ? C16 C15 C17 105.8(9) . . ? C17 C15 P2 112.2(9) . . ? Si1 C23 H23A 109.5 . . ? Si1 C23 H23B 109.5 . . ? Si1 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? P1 C1 H1A 109.0 . . ? P1 C1 H1B 109.0 . . ? C2 C1 P1 112.7(8) . . ? C2 C1 H1A 109.0 . . ? C2 C1 H1B 109.0 . . ? H1A C1 H1B 107.8 . . ? Si2 C25 H25A 109.5 . . ? Si2 C25 H25B 109.5 . . ? Si2 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? 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 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si1 C21 H21A 109.5 . . ? Si1 C21 H21B 109.5 . . ? Si1 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? Si2 C26 H26A 109.5 . . ? Si2 C26 H26B 109.5 . . ? Si2 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si1 C22 H22A 109.5 . . ? Si1 C22 H22B 109.5 . . ? Si1 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Si2 C24 H24A 109.5 . . ? Si2 C24 H24B 109.5 . . ? Si2 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh1 P1 C1 C2 -29.7(9) . . . . ? Rh1 P2 C2 C1 -29.7(9) . . . . ? Rh1 S1 C19 O1 179.6(7) . . . . ? Rh1 S1 C19 N1 -0.4(14) . . . . ? Rh1 S2 C20 O2 -176.0(8) . . . . ? Rh1 S2 C20 N1 4.1(15) . . . . ? P2 C2 C1 P1 38.3(11) . . . . ? Si1 O1 C19 S1 -162.9(6) . . . . ? Si1 O1 C19 N1 17.1(14) . . . . ? Si2 O2 C20 S2 15.3(16) . . . . ? Si2 O2 C20 N1 -164.8(9) . . . . ? C19 N1 C20 S2 3(2) . . . . ? C19 N1 C20 O2 -176.8(12) . . . . ? C11 P2 C2 C1 92.0(9) . . . . ? C7 P1 C1 C2 92.7(9) . . . . ? C3 P1 C1 C2 -156.1(8) . . . . ? C20 N1 C19 S1 -5(2) . . . . ? C20 N1 C19 O1 174.7(11) . . . . ? C15 P2 C2 C1 -155.2(8) . . . . ? C23 Si1 O1 C19 -71.1(10) . . . . ? C25 Si2 O2 C20 53.6(13) . . . . ? C21 Si1 O1 C19 171.3(9) . . . . ? C26 Si2 O2 C20 -71.8(13) . . . . ? C22 Si1 O1 C19 54.3(11) . . . . ? C24 Si2 O2 C20 170.2(12) . . . . ? _shelx_res_file ; TITL shelxl CELL 0.71073 12.8927 21.4094 27.0258 90 90 90 ZERR 8 0.003 0.0049 0.0062 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H N O P Rh S Si UNIT 208 464 8 16 16 8 16 16 L.S. 10 PLAN 25 fmap 2 MORE -1 BOND $H ACTA 52 CONF REM REM REM WGHT 0.027100 124.700897 FVAR 0.21657 RH1 6 0.458644 0.204913 0.334087 11.00000 0.02663 0.02449 = 0.04290 0.00066 0.00386 0.00073 P1 5 0.557575 0.287791 0.306420 11.00000 0.02897 0.02151 = 0.05163 -0.00070 0.00384 0.00076 P2 5 0.598083 0.142613 0.312274 11.00000 0.02678 0.02319 = 0.04429 -0.00041 0.00416 0.00066 S1 7 0.320507 0.271030 0.348155 11.00000 0.02774 0.02915 = 0.06452 0.00515 0.00774 0.00237 SI1 8 0.045615 0.271693 0.429218 11.00000 0.03524 0.04458 = 0.05543 -0.01343 0.00786 0.00027 S2 7 0.373993 0.119869 0.367532 11.00000 0.03527 0.03062 = 0.06833 0.00460 0.01465 0.00050 SI2 8 0.253563 0.013268 0.435153 11.00000 0.04695 0.04041 = 0.05623 0.00609 0.00420 -0.00416 O1 4 0.140890 0.280994 0.387142 11.00000 0.02525 0.02830 = 0.06998 0.00151 0.00660 0.00288 O2 4 0.210517 0.084305 0.417105 11.00000 0.04780 0.03521 = 0.08287 0.00306 0.01391 -0.00205 N1 3 0.200987 0.184723 0.398445 11.00000 0.03696 0.03832 = 0.04738 0.00115 0.00470 0.00253 C19 1 0.218316 0.240190 0.379892 11.00000 0.02296 0.04946 = 0.03901 0.00015 -0.00364 0.00970 C13 1 0.476171 0.055065 0.258810 11.00000 0.04016 0.03777 = 0.06744 -0.00449 0.00216 0.00209 AFIX 137 H13A 2 0.486679 0.022788 0.282952 11.00000 -1.50000 H13B 2 0.459867 0.036498 0.227426 11.00000 -1.50000 H13C 2 0.419911 0.081424 0.269076 11.00000 -1.50000 AFIX 0 C11 1 0.576507 0.094652 0.253917 11.00000 0.03756 0.02627 = 0.04615 0.00097 0.00300 -0.00216 C7 1 0.610548 0.340823 0.358791 11.00000 0.05507 0.02870 = 0.05830 -0.00740 0.01019 -0.00465 C18 1 0.648999 0.123816 0.411071 11.00000 0.04455 0.04204 = 0.04697 0.00759 -0.01198 0.00837 AFIX 137 H18A 2 0.680399 0.164295 0.408054 11.00000 -1.50000 H18B 2 0.684697 0.100176 0.435992 11.00000 -1.50000 H18C 2 0.577495 0.128466 0.420272 11.00000 -1.50000 AFIX 0 C3 1 0.506364 0.341312 0.254493 11.00000 0.03419 0.02450 = 0.05338 0.01597 0.00878 0.01031 C20 1 0.258896 0.133261 0.394393 11.00000 0.03696 0.03290 = 0.05732 -0.00500 -0.00085 -0.00256 C2 1 0.709360 0.194361 0.296329 11.00000 0.03134 0.03138 = 0.04364 -0.00088 0.00333 0.00638 AFIX 23 H2A 2 0.750677 0.201548 0.325779 11.00000 -1.20000 H2B 2 0.752948 0.173472 0.272204 11.00000 -1.20000 AFIX 0 C4 1 0.448329 0.296264 0.219283 11.00000 0.07961 0.03300 = 0.06627 0.01445 -0.03460 0.01644 AFIX 137 H4A 2 0.494089 0.263137 0.209458 11.00000 -1.50000 H4B 2 0.425627 0.318722 0.190509 11.00000 -1.50000 H4C 2 0.389275 0.278992 0.236044 11.00000 -1.50000 AFIX 0 C6 1 0.589855 0.377189 0.225889 11.00000 0.03635 0.03350 = 0.07033 0.00761 0.01107 -0.00106 AFIX 137 H6A 2 0.631833 0.400518 0.248675 11.00000 -1.50000 H6B 2 0.557354 0.405321 0.202982 11.00000 -1.50000 H6C 2 0.632703 0.348213 0.208083 11.00000 -1.50000 AFIX 0 C16 1 0.601018 0.025765 0.365944 11.00000 0.06212 0.02216 = 0.05759 0.00521 0.00311 0.01237 AFIX 137 H16A 2 0.528564 0.032248 0.372326 11.00000 -1.50000 H16B 2 0.631119 0.002451 0.392674 11.00000 -1.50000 H16C 2 0.609155 0.002925 0.335623 11.00000 -1.50000 AFIX 0 C15 1 0.656025 0.089540 0.361457 11.00000 0.04736 0.02275 = 0.05554 0.00473 -0.00410 0.00273 C23 1 -0.048008 0.207923 0.411622 11.00000 0.04290 0.05399 = 0.06994 0.00038 0.00507 -0.01377 AFIX 137 H23A 2 -0.061589 0.209876 0.376730 11.00000 -1.50000 H23B 2 -0.111704 0.213352 0.429509 11.00000 -1.50000 H23C 2 -0.018452 0.168036 0.419657 11.00000 -1.50000 AFIX 0 C1 1 0.674419 0.257038 0.275379 11.00000 0.01702 0.02757 = 0.06296 0.00725 0.00041 -0.00592 AFIX 23 H1A 2 0.660149 0.252287 0.240340 11.00000 -1.20000 H1B 2 0.730353 0.287013 0.278890 11.00000 -1.20000 AFIX 0 C25 1 0.370246 0.020780 0.475285 11.00000 0.09521 0.07905 = 0.04426 0.01805 -0.02412 -0.01970 AFIX 137 H25A 2 0.425007 0.040604 0.457044 11.00000 -1.50000 H25B 2 0.392424 -0.019949 0.485716 11.00000 -1.50000 H25C 2 0.353482 0.045559 0.503789 11.00000 -1.50000 AFIX 0 C5 1 0.424737 0.389009 0.273131 11.00000 0.03009 0.04082 = 0.07810 0.01522 0.01414 -0.00034 AFIX 137 H5A 2 0.370965 0.367371 0.290735 11.00000 -1.50000 H5B 2 0.395196 0.410643 0.245391 11.00000 -1.50000 H5C 2 0.457511 0.418547 0.294806 11.00000 -1.50000 AFIX 0 C17 1 0.772300 0.074401 0.351245 11.00000 0.03193 0.04438 = 0.07225 0.01335 -0.00164 0.00088 AFIX 137 H17A 2 0.780957 0.063396 0.317058 11.00000 -1.50000 H17B 2 0.793682 0.040089 0.371711 11.00000 -1.50000 H17C 2 0.813891 0.110393 0.358673 11.00000 -1.50000 AFIX 0 C12 1 0.560072 0.141027 0.210690 11.00000 0.06829 0.03526 = 0.05554 -0.00390 -0.00364 -0.00838 AFIX 137 H12A 2 0.504250 0.168956 0.218636 11.00000 -1.50000 H12B 2 0.543316 0.118282 0.181140 11.00000 -1.50000 H12C 2 0.622456 0.164609 0.205482 11.00000 -1.50000 AFIX 0 C9 1 0.670493 0.398662 0.340160 11.00000 0.03910 0.03375 = 0.07636 -0.00799 -0.00434 -0.00840 AFIX 137 H9A 2 0.709439 0.387766 0.311141 11.00000 -1.50000 H9B 2 0.717011 0.412834 0.365522 11.00000 -1.50000 H9C 2 0.622298 0.431344 0.332232 11.00000 -1.50000 AFIX 0 C21 1 -0.021984 0.347391 0.427950 11.00000 0.04368 0.05678 = 0.09906 -0.03219 0.00219 0.01140 AFIX 137 H21A 2 0.008202 0.374784 0.452106 11.00000 -1.50000 H21B 2 -0.094054 0.341224 0.435422 11.00000 -1.50000 H21C 2 -0.015359 0.365648 0.395660 11.00000 -1.50000 AFIX 0 C26 1 0.276854 -0.037371 0.379865 11.00000 0.06906 0.04988 = 0.07307 -0.01056 -0.02147 -0.00245 AFIX 137 H26A 2 0.216115 -0.037540 0.359318 11.00000 -1.50000 H26B 2 0.291773 -0.079195 0.390514 11.00000 -1.50000 H26C 2 0.334628 -0.021370 0.361386 11.00000 -1.50000 AFIX 0 C14 1 0.668111 0.052536 0.238318 11.00000 0.03270 0.04825 = 0.06532 -0.00322 0.01235 -0.00415 AFIX 137 H14A 2 0.729688 0.077414 0.235081 11.00000 -1.50000 H14B 2 0.652594 0.033068 0.207187 11.00000 -1.50000 H14C 2 0.678987 0.020950 0.262991 11.00000 -1.50000 AFIX 0 C22 1 0.101552 0.258811 0.490472 11.00000 0.08486 0.09538 = 0.04791 -0.02069 0.00919 0.00437 AFIX 137 H22A 2 0.120672 0.215688 0.493873 11.00000 -1.50000 H22B 2 0.051419 0.269419 0.515356 11.00000 -1.50000 H22C 2 0.161963 0.284557 0.494380 11.00000 -1.50000 AFIX 0 C10 1 0.686824 0.299735 0.387991 11.00000 0.03757 0.04241 = 0.06501 -0.01263 -0.00900 -0.00819 AFIX 137 H10A 2 0.654726 0.260362 0.395372 11.00000 -1.50000 H10B 2 0.705291 0.320347 0.418282 11.00000 -1.50000 H10C 2 0.748084 0.292839 0.368551 11.00000 -1.50000 AFIX 0 C8 1 0.522368 0.360381 0.393376 11.00000 0.04252 0.04279 = 0.06391 -0.01296 0.00095 0.00817 AFIX 137 H8A 2 0.473350 0.385409 0.375436 11.00000 -1.50000 H8B 2 0.550115 0.384189 0.420411 11.00000 -1.50000 H8C 2 0.488318 0.323815 0.405980 11.00000 -1.50000 AFIX 0 C24 1 0.141250 -0.015747 0.472589 11.00000 0.08018 0.05074 = 0.12954 0.01728 0.02986 -0.02138 AFIX 137 H24A 2 0.134689 0.008985 0.502053 11.00000 -1.50000 H24B 2 0.152701 -0.058611 0.481473 11.00000 -1.50000 H24C 2 0.078777 -0.012490 0.453433 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelxl REM R1 = 0.1042 for 4391 Fo > 4sig(Fo) and 0.1568 for all 7039 data REM 343 parameters refined using 0 restraints END WGHT 0.0270 124.6860 REM Highest difference peak 2.022, deepest hole -1.618, 1-sigma level 0.146 Q1 1 0.4596 0.2043 0.2913 11.00000 0.05 2.02 Q2 1 0.4594 0.2062 0.3770 11.00000 0.05 1.71 Q3 1 0.5409 0.2963 0.2307 11.00000 0.05 1.13 Q4 1 0.3849 0.2957 0.2433 11.00000 0.05 0.84 Q5 1 -0.1190 0.2949 0.4053 11.00000 0.05 0.75 Q6 1 0.3589 0.2395 0.3375 11.00000 0.05 0.72 Q7 1 0.3179 0.2742 0.3035 11.00000 0.05 0.70 Q8 1 0.4569 0.1516 0.3092 11.00000 0.05 0.69 Q9 1 0.5699 0.4159 0.3394 11.00000 0.05 0.68 Q10 1 0.4552 0.2218 0.2033 11.00000 0.05 0.60 Q11 1 0.4546 0.0215 0.3291 11.00000 0.05 0.60 Q12 1 0.0403 0.2911 0.3967 11.00000 0.05 0.60 Q13 1 0.5627 0.2426 0.3378 11.00000 0.05 0.59 Q14 1 0.4745 0.2053 0.4125 11.00000 0.05 0.59 Q15 1 0.5968 0.1417 0.3510 11.00000 0.05 0.58 Q16 1 0.6003 0.1432 0.2676 11.00000 0.05 0.55 Q17 1 0.5794 0.2856 0.2622 11.00000 0.05 0.54 Q18 1 0.3623 0.1660 0.3345 11.00000 0.05 0.54 Q19 1 0.6125 0.2052 0.2964 11.00000 0.05 0.53 Q20 1 -0.1574 0.2958 0.5172 11.00000 0.05 0.53 Q21 1 0.4593 0.1504 0.3586 11.00000 0.05 0.51 Q22 1 0.5655 0.2831 0.3484 11.00000 0.05 0.51 Q23 1 0.0486 0.2753 0.4710 11.00000 0.05 0.51 Q24 1 0.3246 0.2752 0.3874 11.00000 0.05 0.51 Q25 1 0.2418 0.3238 0.4336 11.00000 0.05 0.49 ; _shelx_res_checksum 25415 _shelx_hkl_file ; 0 0 -4 8537.80 361.50 0 0 -4 7907.37 343.24 -2 0 0 3013.20 129.83 -2 0 0 2606.74 112.16 -2 0 0 2548.28 117.19 0 1 -4 -0.87 5.66 0 -1 -4 38.60 11.48 0 1 -4 7.71 12.71 0 1 4 13.89 7.72 0 -1 4 -3.29 10.96 0 -1 -4 5.78 7.41 0 1 4 -19.43 12.95 0 1 -4 9.21 7.99 0 -3 -2 -8.28 8.16 0 -3 2 0.90 7.03 0 -3 2 29.84 14.45 0 3 2 -18.84 11.91 0 3 -2 -0.55 7.45 0 -3 -2 9.92 7.98 0 3 -2 -1.29 6.31 0 3 2 -13.00 7.94 -2 0 -1 4.84 10.71 -2 0 1 14.83 10.91 -2 0 -1 48.68 13.76 -2 0 -1 -5.46 14.22 -2 0 1 39.12 13.01 -2 0 1 29.62 11.55 2 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512.09 72.89 -2 -1 -12 429.38 67.83 -2 1 12 454.27 66.84 -2 -1 12 583.75 79.77 2 1 -12 537.86 77.53 0 10 -2 290.69 37.63 0 -10 -2 203.19 43.48 0 10 2 194.85 42.35 0 10 -2 244.95 28.04 0 -10 2 207.77 49.42 0 -10 -2 230.90 40.89 1 -7 -9 688.88 80.54 -1 -7 9 758.28 102.38 1 -7 9 638.96 83.20 1 7 9 697.05 98.96 -1 7 -9 858.98 89.77 -1 7 9 672.18 88.57 1 -7 -9 730.08 75.76 -1 -7 -9 722.30 83.55 1 7 -9 703.23 72.49 -1 7 -9 710.75 79.48 -4 -6 -6 429.00 53.73 -4 -6 6 498.75 86.94 -4 -6 -6 345.15 35.70 4 6 6 468.60 69.01 4 -6 6 583.10 57.58 -4 6 6 459.49 63.21 -4 6 -6 420.69 50.67 4 -6 -6 413.85 54.14 -4 6 -6 503.81 59.87 -1 10 0 9.53 21.97 -1 -10 0 76.62 28.86 1 10 0 -3.62 17.53 1 -10 0 17.48 21.82 -6 1 2 668.86 81.03 -6 -1 2 660.48 99.62 -6 1 2 658.75 81.91 -6 -1 -2 661.76 88.66 -6 1 -2 794.45 93.58 -6 1 -2 685.66 80.89 -6 -1 2 755.20 78.59 -6 -1 2 627.50 82.99 -6 -1 -2 753.34 81.79 -6 1 2 665.77 106.02 2 4 -11 2191.68 194.49 -2 -4 -11 2494.68 240.88 -2 4 11 2308.36 210.83 -2 -4 11 2433.50 265.21 2 4 11 2161.48 212.62 -2 4 -11 2227.38 221.47 2 -4 -11 2328.01 235.18 -2 4 11 2387.39 223.06 -4 7 -4 83.08 19.09 -4 7 4 101.24 38.25 -4 7 -4 101.59 30.98 4 7 4 97.06 32.91 -4 -7 4 37.48 46.50 4 7 -4 158.90 15.80 -4 -7 -4 58.03 21.76 4 -7 4 122.70 32.94 4 -7 -4 88.35 36.73 -4 -7 -4 130.10 38.64 4 7 -4 264.73 37.63 -6 -2 0 387.80 60.85 6 -2 0 341.25 47.23 -6 -2 0 538.36 60.14 -6 -2 0 463.10 73.91 -6 2 0 433.24 58.48 -6 2 0 414.92 47.26 1 10 1 126.17 26.94 -1 -10 -1 107.14 32.57 -1 10 -1 80.48 27.93 1 -10 -1 65.97 26.75 -1 -10 1 58.52 37.94 1 10 -1 69.21 24.83 -1 -10 -1 54.53 30.12 -1 10 1 88.83 30.78 1 -10 1 38.68 30.73 -3 4 10 1303.19 122.92 -3 4 -10 1297.22 139.11 -3 -4 10 1109.86 142.32 -3 4 -10 1246.14 124.62 3 -4 -10 1242.49 111.47 -3 4 10 1344.65 140.72 3 4 -10 1174.42 111.57 -3 -4 -10 1278.58 137.71 3 -4 10 1413.36 141.02 3 4 10 1156.93 132.67 0 9 6 -30.27 23.45 0 -9 6 10.84 24.35 0 9 -6 -7.80 14.39 0 -9 -6 12.61 16.76 0 -9 -6 10.13 18.00 0 9 -6 22.74 11.90 -5 2 7 63.05 20.60 5 2 7 49.26 30.73 -5 -2 7 58.95 13.57 -5 2 7 7.52 33.26 -5 2 -7 78.38 32.22 5 2 7 23.44 9.12 5 -2 -7 61.21 16.99 -5 -2 7 59.16 29.41 5 2 -7 26.31 24.72 -5 -2 -7 88.26 26.15 -5 2 -7 61.47 24.10 5 -2 7 55.89 17.23 -1 5 11 209.87 42.88 -1 5 11 211.38 38.26 -1 5 -11 189.23 47.71 1 -5 11 218.41 45.28 -1 -5 -11 233.54 46.48 1 5 -11 220.83 44.77 -1 -5 -11 162.92 22.41 -1 5 -11 217.40 38.56 -1 -5 11 208.20 55.74 1 5 11 243.17 48.73 1 -5 -11 217.13 42.01 -1 -5 11 167.25 21.94 -6 2 1 186.78 41.58 -6 2 -1 196.75 34.35 -6 -2 1 157.17 53.09 -6 2 -1 193.90 36.86 -6 -2 -1 194.76 44.18 -6 -2 1 206.20 42.55 -6 -2 -1 167.04 41.84 -6 2 1 187.31 35.75 6 -2 1 227.30 35.54 -6 2 1 223.39 39.37 -6 -2 1 177.90 35.44 -6 -2 -1 254.88 44.35 -4 -3 9 16.11 6.60 4 3 9 3.32 27.76 4 -3 -9 50.99 17.75 -4 3 -9 60.06 25.86 4 3 -9 26.18 20.16 -4 -3 -9 75.28 26.08 4 -3 9 78.92 25.45 -4 3 9 86.42 22.52 -4 3 -9 40.66 31.68 -4 3 9 5.13 29.30 -4 -3 9 40.68 33.30 5 -5 4 482.36 51.81 5 -5 -4 419.28 24.15 -5 -5 -4 584.15 70.54 -5 -5 4 488.25 75.58 -5 5 -4 414.72 62.29 5 5 -4 531.01 52.33 5 5 -4 332.75 29.35 5 5 4 463.23 60.57 -5 -5 -4 450.90 50.70 -5 5 4 436.91 57.37 5 -5 -4 416.69 65.67 -5 5 -4 441.14 40.44 0 8 -8 194.76 32.89 0 -8 -8 192.38 32.58 0 8 8 189.54 44.48 0 -8 -8 238.88 34.60 0 8 -8 231.91 29.91 0 -8 8 172.07 47.97 3 -8 -5 1993.25 180.85 -3 8 -5 2046.71 155.69 -3 8 -5 1876.54 121.49 3 -8 5 1886.43 171.98 3 8 5 2056.66 200.06 -3 -8 -5 2041.62 189.84 -3 -8 -5 1913.65 140.82 -3 8 5 2125.63 196.90 3 8 -5 1875.44 150.96 -3 -8 5 2168.87 224.15 3 7 -7 284.23 44.84 -3 7 -7 259.48 38.53 -3 -7 -7 288.72 43.92 -3 -7 7 261.16 68.58 3 -7 -7 258.34 49.40 3 -7 7 271.43 44.95 3 -7 -7 233.24 25.45 -3 7 -7 291.60 44.20 3 7 7 245.76 52.08 -3 -7 -7 191.80 25.89 -3 7 7 268.24 50.39 3 2 -11 222.96 40.27 3 -2 11 211.33 30.93 -3 2 11 198.94 39.25 -3 2 11 230.61 46.26 3 -2 -11 241.21 41.52 -3 -2 11 239.43 57.14 -3 -2 11 171.91 24.16 -3 2 -11 242.76 47.20 3 2 11 258.15 45.78 -3 -2 -11 227.98 49.30 -6 0 3 -0.76 18.43 -6 0 3 24.02 20.42 -6 0 -3 2.46 23.88 -6 0 -3 39.66 24.60 -6 0 3 21.24 28.43 -5 -6 0 96.35 26.03 -5 6 0 -18.29 20.68 5 6 0 16.64 15.03 -5 -6 0 -11.33 20.87 5 -6 0 23.49 19.80 -1 -10 -2 131.37 29.07 -1 10 -2 67.21 25.58 1 10 -2 69.01 22.07 1 10 2 101.78 27.23 -1 -10 2 102.82 33.64 -1 10 -2 46.52 13.50 1 -10 -2 86.75 27.23 1 -10 -2 61.00 21.92 -1 10 2 102.30 30.41 -1 -10 -2 65.27 25.66 1 -10 2 65.34 30.27 1 10 -2 31.17 22.69 2 -2 -12 2015.10 186.38 -2 -2 -12 2156.15 224.48 -2 -2 12 1814.53 135.34 2 -2 12 2229.54 186.64 -2 2 12 1812.32 162.30 -2 -2 12 2010.56 212.93 2 2 12 2161.35 205.92 -2 2 12 1793.39 184.26 2 2 -12 2119.83 196.96 2 -2 12 1956.50 163.16 -2 2 -12 2127.47 217.95 5 6 1 566.72 55.12 -5 -6 -1 441.12 59.51 5 6 -1 535.57 45.36 -5 6 1 507.58 66.07 5 -6 1 574.81 61.69 5 -6 -1 609.91 71.48 -5 -6 1 415.64 72.45 -5 -6 -1 618.58 78.72 -5 6 -1 541.06 38.21 -5 -6 1 577.48 76.58 0 -10 -3 48.77 22.95 0 -10 -3 70.71 27.15 0 10 3 51.94 31.84 0 -10 3 79.86 32.44 0 10 -3 83.64 21.10 0 10 -3 68.01 22.68 -2 -8 -7 162.77 35.77 2 8 7 177.76 41.45 -2 8 -7 156.01 29.00 2 -8 -7 129.38 22.57 -2 -8 -7 154.25 32.69 -2 8 7 222.96 43.58 2 8 -7 161.75 32.50 2 -8 -7 161.49 36.53 -2 -8 7 159.39 51.42 -2 8 -7 121.26 30.33 2 -8 7 201.31 41.25 -6 2 2 10.72 23.83 -6 2 2 62.97 22.51 6 -2 2 52.44 20.26 -6 2 2 78.78 33.39 -6 2 -2 48.27 23.06 -6 -2 2 45.66 31.16 -6 -2 -2 136.80 32.81 -6 -2 -2 120.35 30.30 -6 -2 2 62.04 31.84 -6 -2 2 62.01 21.52 -6 2 -2 96.62 34.80 -3 9 0 6.43 19.05 3 9 0 19.06 19.75 -3 9 0 21.88 20.81 -3 -9 0 38.66 26.05 -3 -9 0 14.96 25.82 3 -9 0 27.86 22.57 6 -1 3 122.28 22.04 -6 -1 -3 120.01 33.51 -6 -1 3 55.44 36.44 -6 -1 -3 132.74 34.21 -6 1 3 42.02 36.70 -6 1 -3 99.21 33.98 -6 -1 3 18.64 27.85 -6 1 3 5.35 22.68 -6 -1 -3 77.20 27.88 -6 1 -3 -12.19 29.35 -6 -1 3 51.58 29.35 0 0 -13 -26.35 27.58 0 0 13 -20.26 20.51 0 0 13 15.03 21.19 -1 9 -6 137.75 26.57 -1 -9 -6 136.58 28.53 1 -9 -6 130.47 30.34 1 9 6 153.13 37.26 1 -9 -6 149.57 29.60 1 9 -6 113.48 26.27 1 -9 6 177.75 47.76 -1 9 6 210.77 40.83 1 9 -6 112.76 19.88 -1 -9 -6 155.79 39.92 -1 -9 6 108.34 42.97 0 4 12 405.77 48.37 0 -4 12 486.83 71.45 0 -4 -12 411.81 66.21 0 4 12 338.24 64.19 0 4 -12 410.83 68.93 -3 -9 -1 85.11 38.81 -3 -9 -1 117.66 36.06 3 -9 -1 155.58 35.06 -3 9 1 135.91 35.95 -3 -9 1 227.96 45.83 3 -9 1 105.74 34.07 3 9 1 111.72 37.74 -3 9 -1 109.53 32.75 -3 -9 1 162.76 40.34 4 0 10 87.50 35.49 -4 0 -10 110.39 35.27 -4 0 10 84.81 20.29 4 0 -10 105.87 27.86 -4 0 10 124.14 39.52 -1 -8 8 116.76 44.67 -1 8 8 102.70 38.68 1 -8 -8 101.95 26.35 1 8 -8 78.24 27.44 1 8 8 171.31 33.09 -1 8 -8 99.65 25.53 -1 8 -8 108.34 27.26 1 8 -8 95.67 17.87 -1 -8 -8 88.90 27.38 -1 -8 -8 137.77 26.01 1 -8 8 134.21 36.94 1 -8 -8 97.88 23.80 0 -1 13 -20.57 22.88 0 1 13 -25.68 20.69 0 -1 13 24.68 20.80 0 -1 -13 38.06 27.89 0 1 -13 38.56 23.24 5 6 2 136.92 39.41 -5 -6 -2 331.34 54.94 -5 -6 2 267.26 53.69 -5 -6 2 357.33 48.61 -5 6 -2 239.82 42.18 -5 6 2 315.59 49.45 -5 -6 -2 153.87 37.19 5 -6 2 217.28 42.63 -5 -4 -6 -9.79 25.53 -5 4 6 13.95 26.51 5 4 -6 45.75 20.71 5 -4 6 51.05 17.11 -5 4 6 39.31 20.51 -5 4 -6 -8.93 18.12 5 4 6 -13.85 25.94 -5 -4 6 -40.93 28.38 5 -4 -6 15.17 10.16 -5 -4 6 9.43 9.83 -5 4 -6 -24.09 27.18 2 9 5 46.96 33.34 -2 -9 5 102.75 39.69 2 9 -5 58.24 15.68 2 9 -5 110.12 26.23 2 -9 5 100.83 42.61 -2 -9 -5 122.90 30.97 -2 -9 -5 120.80 27.32 2 -9 -5 92.62 27.84 -2 9 5 98.18 32.69 -2 9 -5 72.65 21.58 2 -9 -5 62.72 18.58 -2 9 -5 42.88 17.25 4 -1 -10 20.94 19.00 -4 1 10 29.96 16.20 4 1 -10 -9.81 17.74 -4 1 10 12.91 26.88 4 -1 10 43.39 23.48 -4 1 -10 -10.60 21.96 4 1 10 18.71 25.12 -4 -1 -10 26.25 25.79 -4 -1 10 6.41 11.84 4 8 0 2850.44 206.18 -4 -8 0 2656.26 248.53 -4 -8 0 2196.19 242.88 -4 8 0 2741.50 216.50 4 -8 0 2895.01 237.72 -6 -3 0 893.79 95.82 -6 3 0 692.48 81.87 -6 -3 0 750.30 82.62 6 -3 0 728.85 76.72 -3 -9 2 2075.53 206.15 -3 9 2 2015.58 174.90 -3 9 -2 1990.78 155.09 -3 9 -2 1750.41 84.83 3 9 -2 2023.21 138.48 -3 -9 2 1908.24 190.98 -3 -9 -2 2046.09 184.03 1 -10 -3 -5.35 20.55 -1 10 3 80.55 23.90 1 -10 3 -35.28 31.68 -1 10 -3 12.87 19.44 1 10 -3 10.00 14.18 1 10 -3 -4.09 18.69 1 -10 -3 0.89 14.87 -1 -10 3 -4.92 26.01 -1 10 -3 18.69 12.73 -1 -10 -3 68.01 21.02 -1 -10 -3 26.36 27.91 1 10 3 17.61 23.45 -5 -3 -7 77.22 25.03 -5 3 -7 71.58 30.24 5 3 7 29.73 7.88 -5 3 -7 56.93 25.66 5 -3 -7 50.88 14.81 5 3 -7 48.27 21.57 -5 3 7 -5.59 31.11 5 3 7 47.39 28.42 5 -3 7 67.23 19.49 -5 3 7 44.98 21.83 -5 -3 7 5.83 29.59 -5 -3 7 28.55 10.78 4 8 1 1291.76 110.84 4 -8 -1 1343.20 126.45 -4 -8 1 920.95 136.13 -4 -8 -1 1202.52 122.04 4 8 -1 1102.81 92.36 -4 8 -1 1161.93 105.00 -4 8 1 1224.17 116.12 -4 -8 -1 983.41 114.80 -4 -8 1 1255.79 144.47 -4 7 -5 1431.64 98.79 -4 7 5 1476.22 141.94 -4 -7 5 1517.19 177.02 4 7 5 1370.96 133.34 4 7 -5 1270.59 107.78 4 -7 -5 1315.22 135.95 -4 7 -5 1345.21 118.34 -4 -7 -5 1508.86 152.79 4 -7 5 1255.56 123.33 -4 -7 -5 1176.22 88.81 -1 0 13 60.57 21.80 -1 0 -13 116.15 33.10 1 0 13 84.23 23.99 -1 0 13 -2.41 27.32 1 0 13 29.64 29.92 1 0 -13 21.35 33.36 6 -3 1 420.86 52.58 -6 -3 -1 525.29 67.71 -6 3 1 364.54 56.47 -6 -3 1 390.98 74.21 6 -3 -1 378.29 57.11 -6 -3 -1 490.61 66.36 -6 -3 1 378.72 64.80 -6 3 -1 415.68 67.11 -6 -3 1 421.15 53.52 -6 3 -1 392.23 50.27 -6 -2 -3 101.52 34.10 -6 2 -3 105.61 39.54 -6 -2 -3 66.65 27.58 -6 -2 -3 147.93 39.12 -6 -2 3 91.66 31.86 -6 2 3 93.86 28.93 -6 -2 3 105.56 40.05 6 -2 -3 114.30 20.83 6 -2 3 91.40 22.35 -6 -2 3 109.32 25.29 5 0 -8 355.08 37.15 -5 0 8 401.46 66.83 -5 0 8 369.56 33.94 5 0 8 335.52 53.31 5 0 8 307.86 24.41 -5 0 -8 359.49 55.47 1 4 12 71.11 27.70 1 4 12 19.69 18.81 -1 4 12 -13.22 27.94 -1 4 -12 3.57 32.03 -1 -4 12 17.45 31.24 1 -4 -12 54.25 29.46 -1 -4 -12 26.23 32.05 1 -4 12 62.08 26.65 1 4 -12 6.18 29.60 -1 -4 12 57.82 17.24 -1 4 12 -1.15 26.84 1 -4 12 75.77 24.88 -4 5 8 107.44 43.17 4 5 8 152.35 42.20 -4 -5 -8 152.68 38.02 4 -5 8 123.10 31.40 -4 5 -8 152.61 41.04 -4 -5 8 109.34 45.14 -4 5 -8 119.47 29.71 -4 5 8 176.13 37.76 4 5 -8 166.33 30.04 4 -5 -8 105.08 27.91 -6 0 4 311.74 40.24 6 0 -4 324.77 36.72 -6 0 -4 289.24 48.80 -6 0 -4 347.08 65.20 -6 0 4 265.66 64.37 5 -5 -5 254.59 42.09 5 5 5 297.29 51.37 5 -5 5 294.00 40.34 -5 5 5 241.86 45.42 -5 -5 5 279.06 60.20 -5 -5 -5 319.24 35.33 5 5 -5 302.92 39.81 5 5 -5 217.78 20.21 -5 -5 -5 366.08 56.51 -5 5 -5 231.15 28.53 -5 5 -5 268.10 45.76 5 -5 -5 258.84 18.73 3 3 11 142.02 34.69 -3 -3 11 33.10 11.72 -3 -3 11 79.84 37.67 3 -3 -11 83.07 28.83 3 -3 11 65.47 22.25 -3 -3 -11 70.82 29.27 3 3 -11 85.05 26.38 3 -3 11 51.22 21.98 -3 3 11 22.07 28.85 -3 3 11 72.05 32.71 -3 3 -11 58.95 30.55 -2 6 -10 122.42 32.88 -2 -6 10 188.66 53.84 2 -6 -10 113.06 36.70 2 6 10 137.65 42.16 2 -6 -10 107.33 29.79 2 -6 10 139.81 38.50 -2 6 10 136.27 42.86 2 6 -10 156.24 32.69 -2 -6 -10 158.69 41.10 -2 6 -10 111.85 35.97 -1 -1 13 -23.45 20.60 1 -1 -13 1.63 29.67 -1 1 13 12.16 22.99 -1 -1 13 27.77 31.19 1 -1 13 50.54 21.28 -1 -1 -13 28.00 29.58 1 1 13 25.93 18.38 1 -1 13 71.84 28.34 -1 1 -13 40.45 26.60 1 1 -13 29.05 31.77 1 1 13 38.98 28.76 -1 1 13 53.29 22.90 0 10 4 1097.89 127.80 0 -10 4 1462.49 162.43 0 -10 -4 1233.55 114.62 0 -10 -4 1258.79 108.37 0 10 -4 1150.56 83.91 0 10 -4 1270.60 107.12 0 2 13 470.21 58.73 0 2 -13 538.67 84.38 0 -2 -13 516.38 85.43 0 2 13 482.67 72.52 0 -2 13 568.10 76.50 0 -2 13 585.02 68.58 -5 -1 8 190.79 25.73 5 -1 -8 234.15 29.08 -5 -1 8 223.84 58.01 5 1 8 272.25 52.62 -5 1 -8 198.04 42.80 -5 1 8 230.85 58.07 5 1 -8 258.80 31.87 -5 1 8 287.39 31.97 -5 1 -8 227.55 43.26 -5 -1 -8 220.19 47.88 -6 -1 -4 399.12 73.69 -6 -1 -4 400.11 63.54 6 -1 4 280.67 37.48 -6 1 4 418.83 53.91 -6 -1 -4 343.98 42.43 -6 1 4 413.13 69.74 -6 -1 4 354.67 68.31 6 -1 -4 375.49 37.55 -6 1 -4 384.99 53.76 -6 -1 4 427.46 42.74 6 1 -4 498.96 49.13 -6 1 -4 382.45 66.94 2 3 12 1239.40 83.67 -2 -3 12 1381.26 99.89 2 -3 12 1423.40 124.20 -2 3 -12 1685.73 171.78 2 3 -12 1614.15 151.00 2 3 12 1589.90 162.44 -2 -3 -12 1662.25 166.43 -2 3 12 1550.36 145.64 -2 -3 12 1471.60 157.58 2 -3 -12 1542.62 158.32 2 -3 12 1654.28 140.90 -2 3 12 1538.38 147.96 -5 -6 3 4975.49 428.14 -5 6 -3 5169.50 384.67 5 -6 3 4986.42 366.22 5 -6 -3 5625.79 443.00 -5 6 -3 4288.69 261.09 -5 6 3 5219.97 397.65 5 6 -3 4691.69 295.58 -5 -6 -3 4860.75 388.53 -5 -6 3 4585.01 437.61 5 6 3 5171.27 413.94 4 -8 2 827.75 90.95 -4 -8 2 812.31 107.12 4 8 2 874.47 87.33 4 8 -2 792.28 58.46 -4 -8 2 771.34 98.13 -4 -8 -2 886.96 100.92 -4 8 -2 778.85 71.54 -4 -8 -2 824.19 87.49 -4 8 2 815.24 92.24 6 -3 2 49.99 21.56 -6 3 2 37.56 24.95 -6 3 -2 37.30 22.54 -6 -3 -2 59.89 28.16 -6 -3 2 33.99 30.15 -6 -3 2 71.99 21.69 6 3 2 47.27 28.24 -6 -3 2 34.18 29.12 -6 -3 -2 51.65 22.49 -6 3 2 22.07 16.49 -6 3 -2 57.76 26.39 -2 7 -9 2657.80 221.89 -2 7 9 2352.89 232.28 2 7 -9 2159.10 177.87 2 -7 9 2409.29 237.40 -2 7 -9 2122.97 196.34 -2 -7 9 2386.48 275.31 2 -7 -9 2108.57 175.90 2 7 9 2091.35 217.65 2 -7 -9 2278.14 191.95 4 6 -7 227.86 34.65 -4 6 7 247.42 46.41 -4 -6 7 208.61 61.96 -4 6 -7 270.30 42.15 -4 -6 -7 155.89 21.47 4 -6 7 231.84 46.75 -4 6 -7 213.15 35.52 4 6 7 217.54 51.31 -4 -6 -7 238.13 47.32 4 -6 -7 234.38 40.53 -4 -2 10 41.82 12.43 4 2 -10 79.15 24.64 4 -2 -10 21.98 21.62 -4 2 10 68.91 33.53 4 2 10 77.04 30.54 -4 2 -10 98.87 29.67 -4 -2 -10 66.63 30.72 4 -2 10 26.61 20.83 -4 2 10 32.63 26.83 -4 -2 10 100.35 35.26 -4 4 -9 203.40 41.11 -4 -4 9 272.08 64.25 4 -4 -9 240.36 37.04 -4 -4 -9 286.52 55.06 4 -4 9 321.13 54.06 -4 4 9 202.64 53.59 4 4 9 278.57 57.29 -4 4 -9 327.07 59.29 -4 4 9 296.67 45.58 4 4 -9 238.73 39.78 2 -10 0 556.80 74.48 -2 10 0 601.35 73.88 -2 -10 0 609.31 80.57 2 10 0 597.34 61.49 -2 -10 0 636.85 83.56 3 8 -6 64.72 23.83 3 -8 6 91.08 23.30 -3 8 -6 -10.72 18.31 -3 -8 6 99.57 35.28 -3 -8 -6 14.30 29.65 -3 8 6 23.05 24.06 -3 -8 -6 32.48 17.46 3 -8 -6 25.68 9.50 3 8 -6 19.66 7.14 -3 8 -6 14.07 19.05 3 -8 -6 -0.44 25.59 3 8 6 -5.51 27.27 3 -9 -3 318.43 52.98 3 9 -3 325.36 34.44 -3 -9 -3 404.03 59.51 -3 9 3 314.24 57.34 3 9 -3 401.03 53.27 -3 9 -3 295.20 48.12 -3 -9 3 316.81 71.07 -3 9 -3 314.74 29.70 3 9 3 506.98 66.26 3 -9 3 328.78 54.21 -3 -9 -3 376.90 45.41 -3 -6 -9 876.34 97.19 3 -6 9 811.88 92.63 3 6 -9 716.25 80.59 -3 6 9 796.85 96.32 -3 -6 9 909.91 131.90 -3 6 -9 749.58 91.60 -3 6 -9 855.47 95.47 3 -6 -9 832.45 96.72 3 6 9 830.50 103.26 3 -6 -9 832.22 84.94 2 -10 1 386.74 59.63 -2 -10 1 371.56 60.88 -2 10 -1 340.59 58.35 2 -10 -1 410.01 55.44 2 10 1 381.42 54.81 -2 -10 1 469.92 65.86 2 10 -1 407.89 46.53 -2 -10 -1 367.66 62.76 -2 10 1 400.46 63.54 0 -9 -7 25.96 16.55 0 9 7 56.97 26.94 0 9 -7 5.75 16.60 0 -9 -7 1.42 20.29 0 9 -7 11.04 14.59 0 7 10 24.30 26.05 0 7 -10 -8.82 20.59 0 7 -10 -14.98 13.68 0 -7 10 -46.39 26.65 0 -7 -10 9.10 12.09 0 6 -11 4307.76 363.54 0 -6 11 4262.67 427.13 0 -6 -11 4529.52 381.60 0 -6 -11 3892.80 296.42 0 6 11 4068.87 391.43 2 -5 11 157.13 32.85 -2 5 -11 179.67 40.74 2 -5 -11 219.86 43.78 2 5 -11 169.27 33.53 -2 5 11 176.38 38.12 -2 5 11 106.43 38.92 2 5 11 155.29 44.00 -2 -5 11 115.14 16.34 -2 5 -11 164.43 36.08 -2 -5 11 148.09 53.18 -2 -5 11 126.69 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-2 -4 610.36 80.93 6 2 4 555.65 66.80 -6 2 4 542.89 94.00 6 2 -4 604.15 56.04 6 -2 4 460.80 47.59 -6 2 -4 551.84 57.67 -6 -2 4 566.40 86.35 -6 2 4 480.25 59.79 6 -2 -4 480.55 37.67 -6 2 -4 467.36 74.43 -2 10 2 1366.55 133.72 -2 10 -2 1337.77 114.63 -2 -10 -2 1284.14 120.02 2 -10 2 1181.24 110.06 2 10 2 1366.78 121.50 -2 10 -2 1249.89 66.54 2 10 -2 1394.20 105.82 2 10 -2 1259.81 99.93 -2 -10 2 1150.50 139.53 2 -10 -2 1105.85 105.56 -2 -10 -2 1319.55 133.10 4 8 3 53.50 25.64 4 -8 -3 -24.00 25.22 -4 -8 3 -22.03 34.69 -4 -8 -3 27.64 27.88 4 8 -3 4.17 15.22 -4 -8 -3 67.53 22.25 -4 8 3 114.57 28.82 -4 8 -3 54.64 21.60 4 -8 3 27.96 20.48 -6 3 -3 82.36 25.88 -6 -3 3 29.28 22.05 -6 3 -3 97.39 30.68 -6 3 3 91.47 25.58 -6 3 3 71.04 34.52 -6 -3 -3 51.38 29.13 6 -3 -3 68.36 15.82 6 3 3 23.89 33.55 6 -3 3 88.26 25.99 -6 -3 3 49.00 38.53 -6 -3 3 87.02 30.88 3 -7 -8 313.93 50.44 3 7 8 252.03 54.59 3 -7 8 360.56 61.53 3 -7 -8 220.12 33.62 -3 7 -8 264.66 48.06 -3 -7 8 290.40 58.48 -3 7 -8 257.30 42.14 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105.84 48.07 10 -16 -15 118.71 54.82 -10 -16 15 89.85 84.99 10 -16 15 -62.77 44.20 10 16 15 -41.23 52.48 -1 -23 15 -63.93 49.58 -1 23 -15 18.36 26.88 -1 23 15 -3.86 43.62 1 -23 15 44.28 50.95 -9 -17 16 -9.91 82.04 9 17 -16 39.21 45.01 9 -17 16 -20.87 49.30 -9 17 16 -61.28 49.81 9 -17 -16 -27.32 58.40 5 1 31 17.16 74.76 -5 -1 31 41.81 63.53 3 16 25 100.20 62.54 -3 -16 -25 0.58 89.77 -3 16 25 155.96 73.40 -3 -16 25 -62.35 110.32 3 -16 25 121.37 91.46 -6 -3 30 102.26 61.42 6 3 30 19.23 86.10 -6 3 30 27.69 87.47 6 -3 -30 41.28 96.01 6 -3 30 -15.86 89.60 12 5 20 5.25 83.12 -12 -5 -20 -18.69 49.92 12 5 -20 49.20 40.86 -12 5 -20 -39.90 52.03 12 -5 20 9.00 55.25 10 -6 24 12.60 74.61 -10 -6 -24 -3.21 59.57 -10 6 24 1.52 64.32 10 6 24 117.10 73.67 -11 -18 5 103.55 70.67 11 -18 -5 18.41 48.99 11 -18 5 36.14 52.55 13 -2 18 85.76 86.55 13 2 -18 41.42 54.67 -13 2 -18 108.83 66.98 13 2 18 243.14 118.60 -13 -2 -18 108.30 72.78 11 -6 22 -51.05 65.61 11 6 -22 -8.19 43.32 11 6 22 104.32 88.52 -11 -6 -22 -42.64 52.91 -11 -6 22 -9.53 50.88 11 17 9 9.88 45.16 11 -17 9 53.22 52.79 11 -17 -9 88.49 63.49 -11 17 9 75.93 53.03 -10 -11 21 48.23 95.43 -10 -11 -21 2.91 77.72 -10 11 21 219.38 58.45 10 11 21 84.42 99.07 10 -11 21 13.00 58.84 -3 -11 29 -19.15 91.99 -3 11 29 -45.82 57.60 -3 11 -29 -37.18 71.08 -7 -9 27 -5.55 77.44 -7 9 27 -43.52 50.75 7 9 27 -47.90 64.31 7 -9 -27 1.62 75.49 -7 -9 -27 -43.43 62.13 -6 22 -12 26.04 36.74 6 -22 12 -8.37 54.53 -6 22 12 57.65 51.11 -6 -22 12 40.71 76.30 6 -22 -12 -22.19 58.25 12 0 21 1.49 59.07 -12 0 -21 -56.43 68.82 -5 23 -11 -44.48 32.51 5 23 11 37.94 47.19 5 -23 11 82.73 44.24 -5 23 11 -18.11 49.18 -5 -23 11 -14.92 61.61 5 -23 -11 34.31 44.59 3 -15 26 154.85 101.39 -3 15 26 14.76 59.29 -3 -15 -26 39.73 80.48 -3 -15 26 50.06 88.77 3 15 26 58.48 55.19 -7 -23 4 6.57 58.00 -7 23 -4 -9.84 36.41 7 -23 -4 19.25 42.00 -7 -23 -4 -10.62 55.21 -9 20 -9 89.32 52.36 -9 20 9 80.36 52.44 9 20 9 44.99 42.34 9 -20 -9 -22.33 62.07 -9 -20 9 -42.39 84.49 6 -18 -20 45.61 85.05 -6 18 -20 -5.01 38.73 -6 18 20 26.09 53.87 6 -18 20 27.13 50.70 -6 -18 20 -10.34 80.36 -6 -18 -20 42.47 49.14 -9 21 4 50.56 76.84 -9 -21 4 830.51 133.74 9 -21 -4 44.80 79.07 11 8 21 89.83 97.12 11 -8 21 8.61 65.55 1 12 29 -36.71 44.37 1 -12 29 28.91 80.98 -1 -12 29 33.79 69.46 11 3 23 -27.07 66.44 -11 -3 -23 -60.75 66.35 9 -19 -12 70.67 67.36 -9 19 -12 29.61 52.75 9 -19 12 63.53 48.85 -9 -19 12 -0.10 80.59 -9 19 12 20.85 49.84 -4 -25 -3 -2.39 53.19 4 -25 3 -1.96 39.90 4 25 3 -5.79 38.68 -4 25 -3 47.32 43.97 -4 -25 3 13.99 58.08 -12 1 -21 -30.41 85.40 -12 -1 -21 -83.83 79.09 -9 15 -19 92.47 79.76 -9 15 19 98.54 80.07 -9 -15 -19 103.77 79.42 9 15 19 128.87 82.84 9 -15 -19 209.74 90.65 -10 -14 18 14.24 76.85 10 -14 18 60.32 51.23 10 -14 -18 -20.98 58.54 -15 -7 3 14.36 55.39 15 -7 -3 77.90 69.05 -15 7 3 -37.53 47.80 15 -7 3 118.07 73.29 15 7 3 20.95 54.10 -7 -17 -20 -20.42 62.48 -7 -17 20 81.18 80.46 7 -17 20 99.99 55.53 7 -17 -20 -37.06 93.69 13 -13 8 131.94 81.75 -13 13 8 145.57 67.97 -13 -13 8 36.32 72.93 13 -13 -8 241.72 91.28 -13 13 -8 173.89 73.97 -6 24 0 25.05 42.26 -6 -24 0 -14.64 62.69 15 2 9 6.09 65.12 -15 2 9 -32.94 30.74 15 -2 9 36.93 54.35 3 -17 24 -20.36 60.61 -3 -17 -24 -0.31 55.54 -3 17 24 -3.67 48.73 3 -17 -24 -16.64 48.00 12 -16 6 -11.53 60.11 12 -16 -6 40.03 72.21 -12 16 -6 29.23 53.51 -12 -16 6 335.02 70.15 -12 16 6 28.61 54.09 -13 -7 16 -7.83 46.85 -13 -7 -16 -52.97 36.50 -13 7 16 23.27 27.05 13 7 16 78.27 75.98 -10 -18 11 122.36 114.87 -10 18 -11 89.41 72.55 -10 18 11 89.55 62.20 10 -18 -11 82.45 76.01 5 24 7 2.84 49.39 -5 24 -7 64.51 42.26 -5 -24 -7 -5.12 65.13 -5 -24 7 35.25 71.15 -10 -20 0 208.13 118.21 10 -20 0 145.75 78.04 2 -19 22 44.58 79.53 -2 -19 -22 140.47 59.73 -2 19 22 9.40 67.99 0 25 9 -16.95 51.27 3 -20 20 218.96 86.61 -3 -20 -20 61.93 59.26 3 -20 -20 99.16 61.85 -6 -24 1 -2.11 69.13 -6 24 -1 52.10 44.07 -6 24 1 5.40 43.41 5 -22 -14 253.81 110.57 5 -22 14 244.66 95.56 -5 22 -14 205.40 65.39 -5 -22 14 325.45 128.02 0 26 0 54.80 69.45 0 -26 0 194.25 72.49 5 2 31 30.84 74.73 -6 -7 29 253.64 143.03 -7 7 28 -52.23 69.98 7 7 28 96.23 69.70 -7 -7 28 -0.07 69.12 -8 22 5 -66.74 44.64 -8 22 -5 -22.62 41.54 8 -22 -5 18.76 55.75 -2 -25 8 12.14 53.21 2 -25 8 12.90 41.96 15 -5 -7 35.48 68.91 8 -14 -22 -54.32 61.03 8 14 22 43.09 47.55 -7 20 -15 207.12 84.29 -7 -20 15 261.87 152.22 -7 20 15 213.52 102.73 9 -11 23 16.06 64.79 -9 11 23 38.62 53.33 -9 -11 23 4.83 77.93 9 11 23 104.99 73.19 10 -20 -1 45.12 59.26 -10 -20 1 100.57 99.95 -10 -20 -1 86.56 78.85 10 -20 1 179.03 66.88 -2 -22 17 -92.65 80.54 15 4 8 54.51 85.67 0 -26 1 88.00 65.03 0 -26 -1 26.79 66.90 0 -20 21 -9.54 60.56 3 24 11 2.13 54.14 3 -24 11 46.16 51.29 -3 -24 11 38.48 63.24 3 -23 14 29.96 60.82 -3 -23 14 102.39 76.10 -3 -7 31 60.23 81.25 -10 19 -8 27.24 46.54 -10 -19 8 95.55 92.66 -10 -3 -25 65.03 74.13 10 3 25 65.71 80.40 -14 11 5 -20.07 36.07 14 11 5 15.03 47.75 -14 11 -5 23.23 41.47 14 -11 -5 54.58 48.79 14 -11 5 -53.67 49.82 13 11 12 21.60 74.82 2 -24 12 132.88 59.01 2 24 12 56.35 70.30 -2 -24 -12 37.89 54.63 -2 -24 12 141.06 72.81 8 -13 23 21.01 51.53 -7 19 -17 8.66 37.89 -7 -19 17 76.70 81.45 7 -19 17 -1.85 46.34 7 -19 -17 38.13 68.51 13 -14 5 9.85 50.10 13 -14 -5 -19.94 50.78 6 -11 -27 -2.08 81.79 -6 11 27 36.18 53.80 -6 24 -2 37.72 45.86 -12 2 -21 64.79 84.61 8 -15 -21 49.88 74.60 -8 -15 21 71.67 97.75 8 -15 21 24.66 50.46 10 -20 -2 70.31 61.55 -10 20 2 75.17 54.45 10 -20 2 99.24 61.92 13 -3 18 -20.79 57.18 12 -10 -17 15.97 47.77 -12 10 17 1.82 34.14 0 -26 2 47.49 58.92 2 -21 -19 10.94 32.36 1 25 9 42.23 57.38 1 -25 9 23.61 52.03 12 -11 -16 -9.87 38.83 -1 -26 0 36.17 59.36 15 -6 -6 4.97 55.31 -6 23 -9 -2.41 37.55 6 -23 -9 63.92 51.38 -4 -25 4 96.02 97.61 -4 25 -4 173.43 69.01 4 25 4 111.26 80.05 4 -23 13 39.82 44.48 -4 23 -13 -6.69 28.16 -1 -26 1 130.24 72.60 -1 -26 -1 61.67 67.70 10 -10 22 -12.05 55.40 -14 7 12 -15.78 30.28 14 -7 -12 57.39 51.70 -11 16 12 -15.48 42.41 -9 21 5 23.30 47.22 -9 21 -5 52.82 44.98 9 -21 -5 30.60 56.11 -8 21 -10 -3.49 34.20 -14 8 11 -47.48 37.75 14 -8 -11 29.92 61.38 6 -20 17 59.04 57.51 -14 10 8 4.80 43.43 14 -10 8 -71.83 51.24 -1 -26 -2 50.27 54.09 -1 -26 2 22.51 58.60 0 -26 3 226.06 94.32 -11 15 14 11.84 51.50 ; _shelx_hkl_checksum 13961 #===END data_UMN15009_compound5 _audit_creation_date 2015-01-19 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987) ; _shelxl_version_number 2014-3 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C50 H90 N4 P4 Rh2' _chemical_formula_sum 'C50 H90 N4 P4 Rh2' _chemical_formula_weight 1076.95 _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' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' 0.0927 3.6045 '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 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 28.2036(17) _cell_length_b 11.4050(7) _cell_length_c 33.691(2) _cell_angle_alpha 90 _cell_angle_beta 93.663(4) _cell_angle_gamma 90 _cell_volume 10814.9(12) _cell_formula_units_Z 8 _cell_measurement_reflns_used ? _cell_measurement_temperature 123(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _shelx_estimated_absorpt_T_max 0.739 _shelx_estimated_absorpt_T_min 0.435 _exptl_absorpt_coefficient_mu 6.315 _exptl_absorpt_correction_T_max 0.7538 _exptl_absorpt_correction_T_min 0.5880 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0907 before and 0.0783 after correction. The Ratio of minimum to maximum transmission is 0.7800. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.323 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 4544 _exptl_crystal_size_max 0.158 _exptl_crystal_size_mid 0.059 _exptl_crystal_size_min 0.051 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0735 _diffrn_reflns_av_unetI/netI 0.0471 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.966 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_number 70661 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.966 _diffrn_reflns_theta_full 70.000 _diffrn_reflns_theta_max 74.647 _diffrn_reflns_theta_min 2.628 _diffrn_ambient_temperature 123.0 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _reflns_number_gt 8668 _reflns_number_total 10707 _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 ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _refine_diff_density_max 0.834 _refine_diff_density_min -1.001 _refine_diff_density_rms 0.103 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 565 _refine_ls_number_reflns 10707 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0439 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+66.5605P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0930 _refine_ls_wR_factor_ref 0.1002 _refine_special_details ; ? ; _atom_sites_solution_hydrogens geom _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 Rh1 Rh 0.66701(2) 0.24658(2) 0.12698(2) 0.01745(8) Uani 1 1 d . . . . . Rh2 Rh 0.50383(2) 0.41790(2) 0.12907(2) 0.02023(8) Uani 1 1 d . . . . . P1 P 0.67194(4) 0.10543(8) 0.08126(3) 0.0219(2) Uani 1 1 d . . . . . P2 P 0.72358(4) 0.34266(8) 0.09590(3) 0.0198(2) Uani 1 1 d . . . . . P3 P 0.47639(4) 0.59797(9) 0.12066(3) 0.0226(2) Uani 1 1 d . . . . . P4 P 0.42952(4) 0.35714(9) 0.12937(3) 0.0265(2) Uani 1 1 d . . . . . N1 N 0.61023(12) 0.1595(3) 0.15697(10) 0.0224(7) Uani 1 1 d . . . . . N2 N 0.65072(12) 0.3926(3) 0.16574(10) 0.0247(7) Uani 1 1 d . . . . . N3 N 0.53374(13) 0.2483(3) 0.13365(11) 0.0313(8) Uani 1 1 d . . . . . N4 N 0.57543(12) 0.4693(3) 0.13545(11) 0.0295(8) Uani 1 1 d . . . . . C1 C 0.70964(16) 0.1588(4) 0.04189(12) 0.0280(9) Uani 1 1 d . . . . . H1A H 0.7252 0.0911 0.0297 0.034 Uiso 1 1 calc R . . . . H1B H 0.6894 0.1981 0.0208 0.034 Uiso 1 1 calc R . . . . C2 C 0.74736(15) 0.2441(3) 0.05833(12) 0.0240(8) Uani 1 1 d . . . . . H2A H 0.7589 0.2915 0.0363 0.029 Uiso 1 1 calc R . . . . H2B H 0.7747 0.1996 0.0706 0.029 Uiso 1 1 calc R . . . . C3 C 0.70095(16) -0.0402(4) 0.09591(13) 0.0301(10) Uani 1 1 d . . . . . C4 C 0.7040(2) -0.1283(4) 0.06165(16) 0.0493(14) Uani 1 1 d . . . . . H4A H 0.6720 -0.1550 0.0530 0.074 Uiso 1 1 calc GR . . . . H4B H 0.7233 -0.1956 0.0708 0.074 Uiso 1 1 calc GR . . . . H4C H 0.7186 -0.0904 0.0394 0.074 Uiso 1 1 calc GR . . . . C5 C 0.6765(2) -0.1000(4) 0.12937(15) 0.0428(12) Uani 1 1 d . . . . . H5A H 0.6744 -0.0452 0.1516 0.064 Uiso 1 1 calc GR . . . . H5B H 0.6949 -0.1690 0.1383 0.064 Uiso 1 1 calc GR . . . . H5C H 0.6445 -0.1243 0.1197 0.064 Uiso 1 1 calc GR . . . . C6 C 0.75183(19) -0.0115(4) 0.11110(19) 0.0509(14) Uani 1 1 d . . . . . H6A H 0.7692 0.0206 0.0893 0.076 Uiso 1 1 calc GR . . . . H6B H 0.7676 -0.0830 0.1212 0.076 Uiso 1 1 calc GR . . . . H6C H 0.7513 0.0465 0.1325 0.076 Uiso 1 1 calc GR . . . . C7 C 0.61394(16) 0.0737(4) 0.05101(13) 0.0323(10) Uani 1 1 d . . . . . C8 C 0.6200(2) 0.0210(5) 0.00940(15) 0.0452(13) Uani 1 1 d . . . . . H8A H 0.6406 0.0721 -0.0054 0.068 Uiso 1 1 calc GR . . . . H8B H 0.5889 0.0145 -0.0051 0.068 Uiso 1 1 calc GR . . . . H8C H 0.6344 -0.0570 0.0123 0.068 Uiso 1 1 calc GR . . . . C9 C 0.58182(18) -0.0077(4) 0.07355(15) 0.0389(11) Uani 1 1 d . . . . . H9A H 0.5945 -0.0877 0.0734 0.058 Uiso 1 1 calc GR . . . . H9B H 0.5497 -0.0070 0.0606 0.058 Uiso 1 1 calc GR . . . . H9C H 0.5807 0.0194 0.1011 0.058 Uiso 1 1 calc GR . . . . C10 C 0.58819(17) 0.1916(4) 0.04445(14) 0.0360(11) Uani 1 1 d . . . . . H10A H 0.5879 0.2337 0.0698 0.054 Uiso 1 1 calc GR . . . . H10B H 0.5555 0.1774 0.0340 0.054 Uiso 1 1 calc GR . . . . H10C H 0.6048 0.2387 0.0254 0.054 Uiso 1 1 calc GR . . . . C11 C 0.78024(15) 0.3821(4) 0.12675(12) 0.0272(9) Uani 1 1 d . . . . . C12 C 0.78953(16) 0.2805(4) 0.15590(13) 0.0318(10) Uani 1 1 d . . . . . H12A H 0.7615 0.2685 0.1712 0.048 Uiso 1 1 calc GR . . . . H12B H 0.8170 0.2991 0.1741 0.048 Uiso 1 1 calc GR . . . . H12C H 0.7960 0.2089 0.1411 0.048 Uiso 1 1 calc GR . . . . C13 C 0.77380(16) 0.4941(4) 0.15072(13) 0.0317(10) Uani 1 1 d . . . . . H13A H 0.7703 0.5612 0.1326 0.048 Uiso 1 1 calc GR . . . . H13B H 0.8017 0.5060 0.1692 0.048 Uiso 1 1 calc GR . . . . H13C H 0.7453 0.4871 0.1658 0.048 Uiso 1 1 calc GR . . . . C14 C 0.82505(15) 0.3942(4) 0.10311(14) 0.0333(10) Uani 1 1 d . . . . . H14A H 0.8288 0.3236 0.0870 0.050 Uiso 1 1 calc GR . . . . H14B H 0.8530 0.4039 0.1216 0.050 Uiso 1 1 calc GR . . . . H14C H 0.8218 0.4628 0.0856 0.050 Uiso 1 1 calc GR . . . . C15 C 0.70496(15) 0.4772(3) 0.06528(13) 0.0270(9) Uani 1 1 d . . . . . C16 C 0.67606(17) 0.5622(4) 0.08980(15) 0.0367(11) Uani 1 1 d . . . . . H16A H 0.6470 0.5232 0.0974 0.055 Uiso 1 1 calc GR . . . . H16B H 0.6676 0.6318 0.0738 0.055 Uiso 1 1 calc GR . . . . H16C H 0.6952 0.5858 0.1138 0.055 Uiso 1 1 calc GR . . . . C17 C 0.74643(17) 0.5441(4) 0.04826(13) 0.0312(10) Uani 1 1 d . . . . . H17A H 0.7653 0.5827 0.0700 0.047 Uiso 1 1 calc GR . . . . H17B H 0.7339 0.6034 0.0293 0.047 Uiso 1 1 calc GR . . . . H17C H 0.7666 0.4891 0.0347 0.047 Uiso 1 1 calc GR . . . . C18 C 0.67201(19) 0.4368(4) 0.02986(15) 0.0409(12) Uani 1 1 d . . . . . H18A H 0.6896 0.3851 0.0128 0.061 Uiso 1 1 calc GR . . . . H18B H 0.6605 0.5054 0.0146 0.061 Uiso 1 1 calc GR . . . . H18C H 0.6449 0.3943 0.0396 0.061 Uiso 1 1 calc GR . . . . C19 C 0.56925(15) 0.2055(3) 0.14569(12) 0.0249(9) Uani 1 1 d . . . . . C20 C 0.61211(15) 0.0910(3) 0.19180(11) 0.0221(8) Uani 1 1 d . . . . . C21 C 0.65560(15) 0.0670(4) 0.21171(12) 0.0290(9) Uani 1 1 d . . . . . H21 H 0.6838 0.0994 0.2023 0.035 Uiso 1 1 calc R . . . . C22 C 0.65819(18) -0.0035(5) 0.24512(14) 0.0386(11) Uani 1 1 d . . . . . H22 H 0.6882 -0.0194 0.2584 0.046 Uiso 1 1 calc R . . . . C23 C 0.61779(18) -0.0512(4) 0.25939(13) 0.0377(11) Uani 1 1 d . . . . . H23 H 0.6198 -0.0998 0.2823 0.045 Uiso 1 1 calc R . . . . C24 C 0.57431(16) -0.0274(4) 0.23997(13) 0.0318(10) Uani 1 1 d . . . . . H24 H 0.5463 -0.0600 0.2497 0.038 Uiso 1 1 calc R . . . . C25 C 0.57101(15) 0.0436(3) 0.20648(12) 0.0246(9) Uani 1 1 d . . . . . H25 H 0.5408 0.0599 0.1935 0.030 Uiso 1 1 calc R . . . . C26 C 0.61091(15) 0.4350(3) 0.15080(12) 0.0247(9) Uani 1 1 d . . . . . C27 C 0.67018(15) 0.4412(4) 0.20131(12) 0.0267(9) Uani 1 1 d . . . . . C28 C 0.69965(16) 0.3740(4) 0.22702(13) 0.0323(10) Uani 1 1 d . . . . . H28 H 0.7059 0.2946 0.2207 0.039 Uiso 1 1 calc R . . . . C29 C 0.71996(18) 0.4225(5) 0.26196(14) 0.0455(13) Uani 1 1 d . . . . . H29 H 0.7401 0.3758 0.2793 0.055 Uiso 1 1 calc R . . . . C30 C 0.71121(19) 0.5381(5) 0.27185(16) 0.0533(15) Uani 1 1 d . . . . . H30 H 0.7249 0.5707 0.2959 0.064 Uiso 1 1 calc R . . . . C31 C 0.68221(19) 0.6053(5) 0.24615(17) 0.0517(15) Uani 1 1 d . . . . . H31 H 0.6765 0.6851 0.2524 0.062 Uiso 1 1 calc R . . . . C32 C 0.66124(18) 0.5579(4) 0.21128(15) 0.0391(11) Uani 1 1 d . . . . . H32 H 0.6409 0.6046 0.1942 0.047 Uiso 1 1 calc R . . . . C33 C 0.41135(16) 0.5994(4) 0.12677(17) 0.0408(12) Uani 1 1 d . . . . . H33A H 0.4055 0.6190 0.1547 0.049 Uiso 1 1 calc R . . . . H33B H 0.3962 0.6607 0.1094 0.049 Uiso 1 1 calc R . . . . C34 C 0.38879(16) 0.4800(4) 0.11606(16) 0.0374(11) Uani 1 1 d . . . . . H34A H 0.3800 0.4775 0.0871 0.045 Uiso 1 1 calc R . . . . H34B H 0.3593 0.4707 0.1302 0.045 Uiso 1 1 calc R . . . . C35 C 0.49981(16) 0.7124(4) 0.15767(13) 0.0304(10) Uani 1 1 d . . . . . C36 C 0.46734(19) 0.8193(4) 0.16130(18) 0.0492(14) Uani 1 1 d . . . . . H36A H 0.4624 0.8575 0.1353 0.074 Uiso 1 1 calc GR . . . . H36B H 0.4822 0.8748 0.1805 0.074 Uiso 1 1 calc GR . . . . H36C H 0.4367 0.7939 0.1704 0.074 Uiso 1 1 calc GR . . . . C37 C 0.54982(16) 0.7539(4) 0.14806(13) 0.0337(10) Uani 1 1 d . . . . . H37A H 0.5700 0.6856 0.1439 0.051 Uiso 1 1 calc GR . . . . H37B H 0.5637 0.8008 0.1703 0.051 Uiso 1 1 calc GR . . . . H37C H 0.5475 0.8018 0.1239 0.051 Uiso 1 1 calc GR . . . . C38 C 0.5047(2) 0.6518(5) 0.19815(14) 0.0485(14) Uani 1 1 d . . . . . H38A H 0.4731 0.6331 0.2068 0.073 Uiso 1 1 calc GR . . . . H38B H 0.5211 0.7040 0.2176 0.073 Uiso 1 1 calc GR . . . . H38C H 0.5230 0.5793 0.1960 0.073 Uiso 1 1 calc GR . . . . C39 C 0.48341(18) 0.6584(4) 0.06906(13) 0.0346(11) Uani 1 1 d . . . . . C40 C 0.5340(2) 0.6364(4) 0.05707(14) 0.0442(13) Uani 1 1 d . . . . . H40A H 0.5565 0.6808 0.0747 0.066 Uiso 1 1 calc GR . . . . H40B H 0.5368 0.6619 0.0295 0.066 Uiso 1 1 calc GR . . . . H40C H 0.5413 0.5526 0.0593 0.066 Uiso 1 1 calc GR . . . . C41 C 0.4503(2) 0.5882(4) 0.03999(15) 0.0494(14) Uani 1 1 d . . . . . H41A H 0.4571 0.5043 0.0431 0.074 Uiso 1 1 calc GR . . . . H41B H 0.4553 0.6123 0.0127 0.074 Uiso 1 1 calc GR . . . . H41C H 0.4172 0.6031 0.0457 0.074 Uiso 1 1 calc GR . . . . C42 C 0.4704(2) 0.7887(4) 0.06362(17) 0.0498(15) Uani 1 1 d . . . . . H42A H 0.4383 0.8021 0.0722 0.075 Uiso 1 1 calc GR . . . . H42B H 0.4714 0.8100 0.0355 0.075 Uiso 1 1 calc GR . . . . H42C H 0.4931 0.8369 0.0796 0.075 Uiso 1 1 calc GR . . . . C43 C 0.41236(18) 0.3087(4) 0.18026(16) 0.0418(12) Uani 1 1 d . . . . . C44 C 0.4115(2) 0.4181(5) 0.20666(17) 0.0559(15) Uani 1 1 d . . . . . H44A H 0.4422 0.4582 0.2067 0.084 Uiso 1 1 calc GR . . . . H44B H 0.4054 0.3949 0.2339 0.084 Uiso 1 1 calc GR . . . . H44C H 0.3863 0.4711 0.1963 0.084 Uiso 1 1 calc GR . . . . C45 C 0.4509(2) 0.2274(5) 0.19907(16) 0.0525(14) Uani 1 1 d . . . . . H45A H 0.4527 0.1561 0.1830 0.079 Uiso 1 1 calc GR . . . . H45B H 0.4430 0.2064 0.2261 0.079 Uiso 1 1 calc GR . . . . H45C H 0.4816 0.2677 0.2002 0.079 Uiso 1 1 calc GR . . . . C46 C 0.3636(2) 0.2483(5) 0.18095(19) 0.0570(16) Uani 1 1 d . . . . . H46A H 0.3392 0.2992 0.1681 0.085 Uiso 1 1 calc GR . . . . H46B H 0.3563 0.2337 0.2086 0.085 Uiso 1 1 calc GR . . . . H46C H 0.3644 0.1737 0.1666 0.085 Uiso 1 1 calc GR . . . . C47 C 0.41028(17) 0.2401(4) 0.09139(15) 0.0359(11) Uani 1 1 d . . . . . C48 C 0.42961(19) 0.1194(4) 0.10502(17) 0.0436(12) Uani 1 1 d . . . . . H48A H 0.4637 0.1257 0.1125 0.065 Uiso 1 1 calc GR . . . . H48B H 0.4246 0.0629 0.0832 0.065 Uiso 1 1 calc GR . . . . H48C H 0.4129 0.0927 0.1280 0.065 Uiso 1 1 calc GR . . . . C49 C 0.35649(19) 0.2321(5) 0.08177(18) 0.0492(14) Uani 1 1 d . . . . . H49A H 0.3407 0.2115 0.1059 0.074 Uiso 1 1 calc GR . . . . H49B H 0.3498 0.1717 0.0615 0.074 Uiso 1 1 calc GR . . . . H49C H 0.3446 0.3079 0.0718 0.074 Uiso 1 1 calc GR . . . . C50 C 0.4332(2) 0.2709(4) 0.05275(15) 0.0433(12) Uani 1 1 d . . . . . H50A H 0.4182 0.3416 0.0411 0.065 Uiso 1 1 calc GR . . . . H50B H 0.4289 0.2057 0.0339 0.065 Uiso 1 1 calc GR . . . . H50C H 0.4672 0.2853 0.0584 0.065 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01742(14) 0.01646(14) 0.01837(14) -0.00046(11) 0.00046(10) -0.00170(11) Rh2 0.01712(14) 0.02066(15) 0.02296(15) 0.00338(12) 0.00170(11) 0.00001(11) P1 0.0268(5) 0.0167(5) 0.0221(5) -0.0021(4) 0.0018(4) -0.0025(4) P2 0.0208(5) 0.0175(5) 0.0213(5) -0.0003(4) 0.0025(4) -0.0030(4) P3 0.0226(5) 0.0202(5) 0.0248(5) 0.0003(4) -0.0001(4) -0.0005(4) P4 0.0180(5) 0.0240(5) 0.0378(6) 0.0031(4) 0.0044(4) -0.0025(4) N1 0.0200(17) 0.0205(17) 0.0271(18) 0.0054(13) 0.0043(14) 0.0006(13) N2 0.0230(18) 0.0253(18) 0.0258(18) -0.0103(14) 0.0019(14) 0.0004(14) N3 0.026(2) 0.0291(19) 0.040(2) 0.0099(16) 0.0061(16) -0.0003(16) N4 0.0172(18) 0.0295(19) 0.041(2) -0.0050(16) -0.0001(16) 0.0001(15) C1 0.039(3) 0.023(2) 0.023(2) -0.0030(16) 0.0068(18) -0.0043(18) C2 0.028(2) 0.021(2) 0.024(2) 0.0006(16) 0.0079(16) -0.0048(17) C3 0.035(3) 0.020(2) 0.036(2) -0.0009(17) 0.008(2) -0.0004(18) C4 0.076(4) 0.025(2) 0.049(3) -0.002(2) 0.021(3) 0.007(2) C5 0.055(3) 0.028(2) 0.047(3) 0.010(2) 0.014(2) 0.011(2) C6 0.039(3) 0.032(3) 0.080(4) 0.013(3) -0.009(3) 0.005(2) C7 0.035(2) 0.029(2) 0.032(2) -0.0068(19) -0.0074(19) -0.010(2) C8 0.055(3) 0.044(3) 0.036(3) -0.011(2) -0.006(2) -0.010(3) C9 0.039(3) 0.033(3) 0.044(3) 0.000(2) -0.003(2) -0.011(2) C10 0.031(3) 0.040(3) 0.036(3) 0.004(2) -0.007(2) -0.006(2) C11 0.028(2) 0.026(2) 0.027(2) 0.0007(17) 0.0000(18) -0.0057(17) C12 0.027(2) 0.037(3) 0.030(2) 0.0038(19) -0.0029(18) -0.0050(19) C13 0.030(2) 0.035(2) 0.030(2) -0.0061(19) 0.0013(18) -0.0103(19) C14 0.023(2) 0.035(3) 0.042(3) -0.001(2) 0.0038(19) -0.0073(19) C15 0.028(2) 0.019(2) 0.033(2) -0.0005(17) -0.0015(18) -0.0048(17) C16 0.039(3) 0.021(2) 0.052(3) 0.009(2) 0.013(2) 0.0032(19) C17 0.040(3) 0.025(2) 0.029(2) 0.0043(17) 0.0094(19) -0.0034(19) C18 0.048(3) 0.029(2) 0.043(3) 0.012(2) -0.017(2) -0.007(2) C19 0.028(2) 0.019(2) 0.028(2) 0.0059(16) 0.0057(17) -0.0028(17) C20 0.029(2) 0.0175(19) 0.0197(19) -0.0040(15) 0.0013(16) -0.0017(16) C21 0.024(2) 0.038(2) 0.025(2) 0.0001(18) 0.0008(17) 0.0003(18) C22 0.034(3) 0.055(3) 0.027(2) 0.006(2) -0.0015(19) 0.004(2) C23 0.041(3) 0.049(3) 0.024(2) 0.012(2) 0.005(2) 0.003(2) C24 0.030(2) 0.038(3) 0.028(2) 0.0064(19) 0.0062(18) -0.0034(19) C25 0.024(2) 0.026(2) 0.023(2) 0.0006(16) -0.0019(16) -0.0008(17) C26 0.023(2) 0.023(2) 0.028(2) -0.0048(17) 0.0050(17) -0.0040(17) C27 0.022(2) 0.033(2) 0.025(2) -0.0079(17) 0.0057(17) -0.0065(17) C28 0.028(2) 0.044(3) 0.026(2) -0.0080(19) 0.0029(18) -0.007(2) C29 0.034(3) 0.075(4) 0.028(2) -0.008(2) -0.002(2) -0.005(3) C30 0.037(3) 0.081(4) 0.042(3) -0.034(3) 0.003(2) -0.012(3) C31 0.041(3) 0.055(3) 0.059(4) -0.037(3) 0.004(3) -0.006(3) C32 0.036(3) 0.036(3) 0.046(3) -0.015(2) 0.004(2) -0.005(2) C33 0.027(2) 0.030(3) 0.066(3) -0.001(2) 0.003(2) 0.005(2) C34 0.023(2) 0.027(2) 0.062(3) -0.003(2) 0.000(2) -0.0012(19) C35 0.034(2) 0.028(2) 0.030(2) -0.0082(18) 0.0064(19) -0.0019(19) C36 0.040(3) 0.039(3) 0.070(4) -0.023(3) 0.013(3) -0.002(2) C37 0.036(3) 0.033(2) 0.032(2) -0.0069(19) -0.0003(19) -0.004(2) C38 0.061(4) 0.058(3) 0.026(2) -0.008(2) 0.004(2) -0.017(3) C39 0.047(3) 0.026(2) 0.029(2) 0.0078(18) -0.010(2) -0.006(2) C40 0.064(4) 0.042(3) 0.027(2) 0.002(2) 0.008(2) -0.012(3) C41 0.075(4) 0.036(3) 0.033(3) 0.011(2) -0.024(3) -0.015(3) C42 0.065(4) 0.029(3) 0.052(3) 0.012(2) -0.026(3) -0.009(2) C43 0.036(3) 0.041(3) 0.051(3) 0.008(2) 0.018(2) -0.006(2) C44 0.061(4) 0.061(4) 0.048(3) -0.005(3) 0.027(3) -0.020(3) C45 0.059(4) 0.058(3) 0.041(3) 0.015(3) 0.011(3) -0.007(3) C46 0.051(4) 0.054(3) 0.069(4) 0.000(3) 0.033(3) -0.018(3) C47 0.030(2) 0.025(2) 0.052(3) -0.003(2) -0.001(2) -0.0071(19) C48 0.041(3) 0.031(3) 0.060(3) -0.001(2) 0.005(2) -0.005(2) C49 0.039(3) 0.038(3) 0.070(4) -0.005(3) -0.007(3) -0.010(2) C50 0.049(3) 0.041(3) 0.039(3) -0.008(2) 0.000(2) -0.013(2) _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 Rh1 P1 2.2385(10) . ? Rh1 P2 2.2487(10) . ? Rh1 N1 2.186(3) . ? Rh1 N2 2.183(3) . ? Rh2 P3 2.2065(10) . ? Rh2 P4 2.2080(11) . ? Rh2 N3 2.112(4) . ? Rh2 N4 2.101(3) . ? P1 C1 1.855(4) . ? P1 C3 1.902(4) . ? P1 C7 1.906(4) . ? P2 C2 1.851(4) . ? P2 C11 1.904(4) . ? P2 C15 1.904(4) . ? P3 C33 1.859(5) . ? P3 C35 1.895(4) . ? P3 C39 1.892(5) . ? P4 C34 1.849(5) . ? P4 C43 1.894(5) . ? P4 C47 1.904(5) . ? N1 C19 1.304(5) . ? N1 C20 1.408(5) . ? N2 C26 1.295(5) . ? N2 C27 1.400(5) . ? N3 C19 1.164(5) . ? N4 C26 1.164(5) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.520(6) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.537(6) . ? C3 C5 1.520(6) . ? C3 C6 1.528(7) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.545(6) . ? C7 C9 1.532(6) . ? C7 C10 1.537(6) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.530(6) . ? C11 C13 1.529(6) . ? C11 C14 1.543(6) . ? 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 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.540(6) . ? C15 C17 1.538(6) . ? C15 C18 1.536(6) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C20 C21 1.387(6) . ? C20 C25 1.398(6) . ? C21 H21 0.9500 . ? C21 C22 1.382(6) . ? C22 H22 0.9500 . ? C22 C23 1.376(7) . ? C23 H23 0.9500 . ? C23 C24 1.379(6) . ? C24 H24 0.9500 . ? C24 C25 1.387(6) . ? C25 H25 0.9500 . ? C27 C28 1.392(6) . ? C27 C32 1.399(6) . ? C28 H28 0.9500 . ? C28 C29 1.391(6) . ? C29 H29 0.9500 . ? C29 C30 1.386(8) . ? C30 H30 0.9500 . ? C30 C31 1.384(8) . ? C31 H31 0.9500 . ? C31 C32 1.391(7) . ? C32 H32 0.9500 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C34 1.536(6) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.534(6) . ? C35 C37 1.542(6) . ? C35 C38 1.527(7) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.529(7) . ? C39 C41 1.536(6) . ? C39 C42 1.539(6) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.534(7) . ? C43 C45 1.534(8) . ? C43 C46 1.539(7) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.540(6) . ? C47 C49 1.534(7) . ? C47 C50 1.531(7) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Rh1 P2 87.30(4) . . ? N1 Rh1 P1 94.06(9) . . ? N1 Rh1 P2 177.70(9) . . ? N2 Rh1 P1 170.01(9) . . ? N2 Rh1 P2 95.13(9) . . ? N2 Rh1 N1 83.22(12) . . ? P3 Rh2 P4 88.14(4) . . ? N3 Rh2 P3 175.56(10) . . ? N3 Rh2 P4 94.99(10) . . ? N4 Rh2 P3 94.60(10) . . ? N4 Rh2 P4 173.56(11) . . ? N4 Rh2 N3 82.61(14) . . ? C1 P1 Rh1 108.65(13) . . ? C1 P1 C3 102.4(2) . . ? C1 P1 C7 101.0(2) . . ? C3 P1 Rh1 119.60(14) . . ? C3 P1 C7 108.2(2) . . ? C7 P1 Rh1 114.56(15) . . ? C2 P2 Rh1 108.75(12) . . ? C2 P2 C11 100.87(19) . . ? C2 P2 C15 102.63(19) . . ? C11 P2 Rh1 117.17(13) . . ? C11 P2 C15 107.37(18) . . ? C15 P2 Rh1 117.75(14) . . ? C33 P3 Rh2 109.54(15) . . ? C33 P3 C35 103.1(2) . . ? C33 P3 C39 105.1(2) . . ? C35 P3 Rh2 116.88(15) . . ? C39 P3 Rh2 113.60(15) . . ? C39 P3 C35 107.5(2) . . ? C34 P4 Rh2 109.65(15) . . ? C34 P4 C43 104.5(2) . . ? C34 P4 C47 102.8(2) . . ? C43 P4 Rh2 113.17(17) . . ? C43 P4 C47 109.0(2) . . ? C47 P4 Rh2 116.54(15) . . ? C19 N1 Rh1 110.1(2) . . ? C19 N1 C20 116.8(3) . . ? C20 N1 Rh1 130.4(3) . . ? C26 N2 Rh1 105.2(3) . . ? C26 N2 C27 117.9(3) . . ? C27 N2 Rh1 136.7(3) . . ? C19 N3 Rh2 137.8(3) . . ? C26 N4 Rh2 138.1(3) . . ? P1 C1 H1A 109.3 . . ? P1 C1 H1B 109.3 . . ? H1A C1 H1B 107.9 . . ? C2 C1 P1 111.7(3) . . ? C2 C1 H1A 109.3 . . ? C2 C1 H1B 109.3 . . ? P2 C2 H2A 109.4 . . ? P2 C2 H2B 109.4 . . ? C1 C2 P2 111.2(3) . . ? C1 C2 H2A 109.4 . . ? C1 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? C4 C3 P1 114.8(3) . . ? C5 C3 P1 112.1(3) . . ? C5 C3 C4 108.2(4) . . ? C5 C3 C6 107.9(4) . . ? C6 C3 P1 106.2(3) . . ? C6 C3 C4 107.2(4) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 P1 114.7(3) . . ? C9 C7 P1 111.4(3) . . ? C9 C7 C8 108.5(4) . . ? C9 C7 C10 108.2(4) . . ? C10 C7 P1 107.0(3) . . ? C10 C7 C8 106.8(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 P2 106.0(3) . . ? C12 C11 C14 106.7(4) . . ? C13 C11 P2 111.2(3) . . ? C13 C11 C12 108.4(4) . . ? C13 C11 C14 109.1(3) . . ? C14 C11 P2 115.2(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 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 P2 110.7(3) . . ? C17 C15 P2 114.3(3) . . ? C17 C15 C16 109.2(3) . . ? C18 C15 P2 108.2(3) . . ? C18 C15 C16 106.9(4) . . ? C18 C15 C17 107.2(4) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N3 C19 N1 176.2(4) . . ? C21 C20 N1 119.8(4) . . ? C21 C20 C25 118.7(4) . . ? C25 C20 N1 121.4(4) . . ? C20 C21 H21 119.7 . . ? C22 C21 C20 120.5(4) . . ? C22 C21 H21 119.7 . . ? C21 C22 H22 119.6 . . ? C23 C22 C21 120.8(4) . . ? C23 C22 H22 119.6 . . ? C22 C23 H23 120.4 . . ? C22 C23 C24 119.2(4) . . ? C24 C23 H23 120.4 . . ? C23 C24 H24 119.6 . . ? C23 C24 C25 120.8(4) . . ? C25 C24 H24 119.6 . . ? C20 C25 H25 120.0 . . ? C24 C25 C20 120.0(4) . . ? C24 C25 H25 120.0 . . ? N4 C26 N2 176.1(4) . . ? C28 C27 N2 120.0(4) . . ? C28 C27 C32 118.9(4) . . ? C32 C27 N2 121.0(4) . . ? C27 C28 H28 119.8 . . ? C29 C28 C27 120.3(5) . . ? C29 C28 H28 119.8 . . ? C28 C29 H29 119.6 . . ? C30 C29 C28 120.8(5) . . ? C30 C29 H29 119.6 . . ? C29 C30 H30 120.5 . . ? C31 C30 C29 118.9(5) . . ? C31 C30 H30 120.5 . . ? C30 C31 H31 119.5 . . ? C30 C31 C32 121.1(5) . . ? C32 C31 H31 119.5 . . ? C27 C32 H32 120.0 . . ? C31 C32 C27 119.9(5) . . ? C31 C32 H32 120.0 . . ? P3 C33 H33A 109.4 . . ? P3 C33 H33B 109.4 . . ? H33A C33 H33B 108.0 . . ? C34 C33 P3 111.3(3) . . ? C34 C33 H33A 109.4 . . ? C34 C33 H33B 109.4 . . ? P4 C34 H34A 109.2 . . ? P4 C34 H34B 109.2 . . ? C33 C34 P4 111.9(3) . . ? C33 C34 H34A 109.2 . . ? C33 C34 H34B 109.2 . . ? H34A C34 H34B 107.9 . . ? C36 C35 P3 114.5(3) . . ? C36 C35 C37 109.4(4) . . ? C37 C35 P3 111.0(3) . . ? C38 C35 P3 106.5(3) . . ? C38 C35 C36 108.0(4) . . ? C38 C35 C37 107.2(4) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 P3 109.7(3) . . ? C40 C39 C41 106.7(4) . . ? C40 C39 C42 110.3(4) . . ? C41 C39 P3 107.5(3) . . ? C41 C39 C42 107.2(4) . . ? C42 C39 P3 115.0(4) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 P4 107.6(3) . . ? C44 C43 C45 106.8(5) . . ? C44 C43 C46 107.9(4) . . ? C45 C43 P4 109.6(3) . . ? C45 C43 C46 109.5(4) . . ? C46 C43 P4 115.1(4) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 P4 110.3(3) . . ? C49 C47 P4 114.8(3) . . ? C49 C47 C48 109.7(4) . . ? C50 C47 P4 107.0(3) . . ? C50 C47 C48 107.3(4) . . ? C50 C47 C49 107.4(4) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rh1 P1 C1 C2 30.8(3) . . . . ? Rh1 P2 C2 C1 30.6(3) . . . . ? Rh1 N1 C20 C21 -2.4(5) . . . . ? Rh1 N1 C20 C25 179.3(3) . . . . ? Rh1 N2 C27 C28 -21.5(6) . . . . ? Rh1 N2 C27 C32 157.3(3) . . . . ? Rh2 P3 C33 C34 -27.4(4) . . . . ? Rh2 P3 C35 C36 -157.2(3) . . . . ? Rh2 P3 C35 C37 78.4(3) . . . . ? Rh2 P3 C35 C38 -37.9(4) . . . . ? Rh2 P3 C39 C40 -47.8(3) . . . . ? Rh2 P3 C39 C41 67.9(4) . . . . ? Rh2 P3 C39 C42 -172.8(3) . . . . ? Rh2 P4 C34 C33 -26.5(4) . . . . ? Rh2 P4 C43 C44 68.5(4) . . . . ? Rh2 P4 C43 C45 -47.3(4) . . . . ? Rh2 P4 C43 C46 -171.2(3) . . . . ? P1 C1 C2 P2 -39.0(4) . . . . ? P3 C33 C34 P4 33.9(5) . . . . ? N1 C20 C21 C22 -177.6(4) . . . . ? N1 C20 C25 C24 177.4(4) . . . . ? N2 C27 C28 C29 178.5(4) . . . . ? N2 C27 C32 C31 -177.9(4) . . . . ? C3 P1 C1 C2 -96.7(3) . . . . ? C7 P1 C1 C2 151.6(3) . . . . ? C11 P2 C2 C1 154.4(3) . . . . ? C15 P2 C2 C1 -94.8(3) . . . . ? C19 N1 C20 C21 -161.9(4) . . . . ? C19 N1 C20 C25 19.7(5) . . . . ? C20 C21 C22 C23 -0.2(7) . . . . ? C21 C20 C25 C24 -1.0(6) . . . . ? C21 C22 C23 C24 -0.2(8) . . . . ? C22 C23 C24 C25 0.0(7) . . . . ? C23 C24 C25 C20 0.6(7) . . . . ? C25 C20 C21 C22 0.8(6) . . . . ? C26 N2 C27 C28 153.1(4) . . . . ? C26 N2 C27 C32 -28.2(6) . . . . ? C27 C28 C29 C30 0.1(7) . . . . ? C28 C27 C32 C31 0.9(7) . . . . ? C28 C29 C30 C31 -0.6(8) . . . . ? C29 C30 C31 C32 1.3(8) . . . . ? C30 C31 C32 C27 -1.4(8) . . . . ? C32 C27 C28 C29 -0.2(7) . . . . ? C33 P3 C35 C36 -37.0(4) . . . . ? C33 P3 C35 C37 -161.4(3) . . . . ? C33 P3 C35 C38 82.3(4) . . . . ? C33 P3 C39 C40 -167.5(3) . . . . ? C33 P3 C39 C41 -51.9(4) . . . . ? C33 P3 C39 C42 67.5(4) . . . . ? C34 P4 C43 C44 -50.7(4) . . . . ? C34 P4 C43 C45 -166.5(4) . . . . ? C34 P4 C43 C46 69.6(4) . . . . ? C35 P3 C33 C34 -152.5(4) . . . . ? C35 P3 C39 C40 83.1(3) . . . . ? C35 P3 C39 C41 -161.2(4) . . . . ? C35 P3 C39 C42 -41.8(4) . . . . ? C39 P3 C33 C34 95.0(4) . . . . ? C39 P3 C35 C36 73.7(4) . . . . ? C39 P3 C35 C37 -50.7(4) . . . . ? C39 P3 C35 C38 -167.0(3) . . . . ? C43 P4 C34 C33 95.0(4) . . . . ? C47 P4 C34 C33 -151.2(4) . . . . ? C47 P4 C43 C44 -160.1(4) . . . . ? C47 P4 C43 C45 84.1(4) . . . . ? C47 P4 C43 C46 -39.8(4) . . . . ? _shelx_res_file ; TITL 15009b in C2/c #15 REM reset to C2/c #15 CELL 1.54178 28.2036 11.405 33.6909 90 93.663 90 ZERR 8 0.0017 0.0007 0.0022 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N P Rh UNIT 400 720 32 32 16 L.S. 10 PLAN 20 SIZE 0.051 0.059 0.158 TEMP -150.15 BOND MORE -1 BOND $H CONF acta 140 fmap -2 REM REM REM WGHT 0.029300 66.560501 FVAR 0.02430 RH1 5 0.667010 0.246582 0.126982 11.00000 0.01742 0.01646 = 0.01837 -0.00046 0.00046 -0.00170 RH2 5 0.503827 0.417901 0.129066 11.00000 0.01712 0.02066 = 0.02296 0.00338 0.00170 0.00001 P1 4 0.671942 0.105434 0.081261 11.00000 0.02682 0.01665 = 0.02212 -0.00206 0.00179 -0.00246 P2 4 0.723577 0.342665 0.095897 11.00000 0.02081 0.01750 = 0.02128 -0.00034 0.00252 -0.00301 P3 4 0.476390 0.597968 0.120656 11.00000 0.02265 0.02024 = 0.02483 0.00030 -0.00015 -0.00050 P4 4 0.429518 0.357138 0.129369 11.00000 0.01804 0.02403 = 0.03783 0.00306 0.00443 -0.00247 N1 3 0.610232 0.159466 0.156972 11.00000 0.02000 0.02054 = 0.02707 0.00544 0.00425 0.00059 N2 3 0.650721 0.392622 0.165740 11.00000 0.02304 0.02532 = 0.02576 -0.01025 0.00193 0.00036 N3 3 0.533737 0.248301 0.133645 11.00000 0.02568 0.02912 = 0.03961 0.00991 0.00607 -0.00034 N4 3 0.575427 0.469343 0.135453 11.00000 0.01723 0.02953 = 0.04133 -0.00502 -0.00010 0.00012 C1 1 0.709639 0.158791 0.041892 11.00000 0.03907 0.02259 = 0.02303 -0.00296 0.00677 -0.00426 AFIX 23 H1A 2 0.725247 0.091117 0.029741 11.00000 -1.20000 H1B 2 0.689367 0.198098 0.020818 11.00000 -1.20000 AFIX 0 C2 1 0.747361 0.244081 0.058329 11.00000 0.02833 0.02075 = 0.02358 0.00060 0.00793 -0.00481 AFIX 23 H2A 2 0.758882 0.291483 0.036288 11.00000 -1.20000 H2B 2 0.774660 0.199615 0.070596 11.00000 -1.20000 AFIX 0 C3 1 0.700949 -0.040156 0.095905 11.00000 0.03509 0.01995 = 0.03600 -0.00095 0.00797 -0.00040 C4 1 0.703974 -0.128288 0.061647 11.00000 0.07641 0.02460 = 0.04896 -0.00231 0.02110 0.00687 AFIX 137 H4A 2 0.671954 -0.155034 0.052967 11.00000 -1.50000 H4B 2 0.723307 -0.195633 0.070776 11.00000 -1.50000 H4C 2 0.718591 -0.090391 0.039355 11.00000 -1.50000 AFIX 0 C5 1 0.676529 -0.099983 0.129368 11.00000 0.05502 0.02760 = 0.04710 0.00978 0.01374 0.01059 AFIX 137 H5A 2 0.674406 -0.045207 0.151596 11.00000 -1.50000 H5B 2 0.694929 -0.169008 0.138342 11.00000 -1.50000 H5C 2 0.644506 -0.124309 0.119742 11.00000 -1.50000 AFIX 0 C6 1 0.751829 -0.011467 0.111096 11.00000 0.03871 0.03188 = 0.08038 0.01306 -0.00876 0.00480 AFIX 137 H6A 2 0.769231 0.020574 0.089287 11.00000 -1.50000 H6B 2 0.767586 -0.083042 0.121200 11.00000 -1.50000 H6C 2 0.751306 0.046467 0.132546 11.00000 -1.50000 AFIX 0 C7 1 0.613936 0.073677 0.051010 11.00000 0.03504 0.02868 = 0.03210 -0.00678 -0.00738 -0.01014 C8 1 0.620029 0.021013 0.009401 11.00000 0.05484 0.04399 = 0.03558 -0.01134 -0.00582 -0.01002 AFIX 137 H8A 2 0.640627 0.072052 -0.005355 11.00000 -1.50000 H8B 2 0.588889 0.014550 -0.005093 11.00000 -1.50000 H8C 2 0.634435 -0.056972 0.012254 11.00000 -1.50000 AFIX 0 C9 1 0.581817 -0.007732 0.073548 11.00000 0.03913 0.03307 = 0.04385 -0.00017 -0.00272 -0.01132 AFIX 137 H9A 2 0.594519 -0.087699 0.073389 11.00000 -1.50000 H9B 2 0.549697 -0.007001 0.060605 11.00000 -1.50000 H9C 2 0.580689 0.019428 0.101068 11.00000 -1.50000 AFIX 0 C10 1 0.588194 0.191564 0.044447 11.00000 0.03102 0.04000 = 0.03583 0.00441 -0.00750 -0.00639 AFIX 137 H10A 2 0.587924 0.233686 0.069784 11.00000 -1.50000 H10B 2 0.555458 0.177444 0.034016 11.00000 -1.50000 H10C 2 0.604789 0.238713 0.025356 11.00000 -1.50000 AFIX 0 C11 1 0.780241 0.382072 0.126751 11.00000 0.02820 0.02611 = 0.02697 0.00069 -0.00005 -0.00573 C12 1 0.789525 0.280532 0.155902 11.00000 0.02675 0.03749 = 0.03046 0.00379 -0.00288 -0.00505 AFIX 137 H12A 2 0.761536 0.268515 0.171222 11.00000 -1.50000 H12B 2 0.817026 0.299112 0.174067 11.00000 -1.50000 H12C 2 0.795959 0.208937 0.141086 11.00000 -1.50000 AFIX 0 C13 1 0.773796 0.494142 0.150717 11.00000 0.02951 0.03526 = 0.03020 -0.00615 0.00129 -0.01034 AFIX 137 H13A 2 0.770281 0.561172 0.132568 11.00000 -1.50000 H13B 2 0.801655 0.506023 0.169185 11.00000 -1.50000 H13C 2 0.745320 0.487069 0.165761 11.00000 -1.50000 AFIX 0 C14 1 0.825053 0.394164 0.103109 11.00000 0.02331 0.03530 = 0.04151 -0.00123 0.00375 -0.00726 AFIX 137 H14A 2 0.828827 0.323554 0.087038 11.00000 -1.50000 H14B 2 0.853001 0.403856 0.121639 11.00000 -1.50000 H14C 2 0.821800 0.462763 0.085631 11.00000 -1.50000 AFIX 0 C15 1 0.704957 0.477182 0.065285 11.00000 0.02813 0.01913 = 0.03342 -0.00054 -0.00147 -0.00482 C16 1 0.676058 0.562206 0.089803 11.00000 0.03860 0.02127 = 0.05164 0.00883 0.01278 0.00319 AFIX 137 H16A 2 0.647033 0.523171 0.097392 11.00000 -1.50000 H16B 2 0.667604 0.631781 0.073810 11.00000 -1.50000 H16C 2 0.695151 0.585755 0.113806 11.00000 -1.50000 AFIX 0 C17 1 0.746425 0.544145 0.048261 11.00000 0.03997 0.02498 = 0.02946 0.00432 0.00941 -0.00343 AFIX 137 H17A 2 0.765267 0.582662 0.069964 11.00000 -1.50000 H17B 2 0.733865 0.603369 0.029311 11.00000 -1.50000 H17C 2 0.766564 0.489069 0.034660 11.00000 -1.50000 AFIX 0 C18 1 0.672010 0.436828 0.029859 11.00000 0.04802 0.02925 = 0.04296 0.01197 -0.01735 -0.00704 AFIX 137 H18A 2 0.689566 0.385124 0.012780 11.00000 -1.50000 H18B 2 0.660521 0.505352 0.014551 11.00000 -1.50000 H18C 2 0.644916 0.394254 0.039638 11.00000 -1.50000 AFIX 0 C19 1 0.569246 0.205460 0.145689 11.00000 0.02776 0.01927 = 0.02822 0.00586 0.00569 -0.00278 C20 1 0.612110 0.091012 0.191802 11.00000 0.02917 0.01755 = 0.01967 -0.00398 0.00129 -0.00173 C21 1 0.655597 0.067043 0.211712 11.00000 0.02381 0.03761 = 0.02535 0.00005 0.00079 0.00027 AFIX 43 H21 2 0.683821 0.099402 0.202307 11.00000 -1.20000 AFIX 0 C22 1 0.658194 -0.003541 0.245124 11.00000 0.03379 0.05469 = 0.02692 0.00554 -0.00147 0.00425 AFIX 43 H22 2 0.688236 -0.019390 0.258411 11.00000 -1.20000 AFIX 0 C23 1 0.617787 -0.051154 0.259385 11.00000 0.04091 0.04883 = 0.02372 0.01231 0.00518 0.00290 AFIX 43 H23 2 0.619819 -0.099805 0.282319 11.00000 -1.20000 AFIX 0 C24 1 0.574306 -0.027368 0.239971 11.00000 0.02994 0.03810 = 0.02786 0.00643 0.00620 -0.00340 AFIX 43 H24 2 0.546283 -0.059975 0.249661 11.00000 -1.20000 AFIX 0 C25 1 0.571010 0.043580 0.206476 11.00000 0.02399 0.02639 = 0.02305 0.00062 -0.00185 -0.00083 AFIX 43 H25 2 0.540833 0.059935 0.193511 11.00000 -1.20000 AFIX 0 C26 1 0.610906 0.435004 0.150797 11.00000 0.02348 0.02283 = 0.02811 -0.00475 0.00497 -0.00399 C27 1 0.670175 0.441192 0.201307 11.00000 0.02220 0.03322 = 0.02525 -0.00792 0.00567 -0.00652 C28 1 0.699645 0.373995 0.227019 11.00000 0.02798 0.04353 = 0.02559 -0.00797 0.00290 -0.00693 AFIX 43 H28 2 0.705920 0.294569 0.220669 11.00000 -1.20000 AFIX 0 C29 1 0.719959 0.422506 0.261963 11.00000 0.03365 0.07497 = 0.02751 -0.00806 -0.00201 -0.00484 AFIX 43 H29 2 0.740068 0.375838 0.279265 11.00000 -1.20000 AFIX 0 C30 1 0.711214 0.538135 0.271847 11.00000 0.03666 0.08115 = 0.04204 -0.03376 0.00310 -0.01212 AFIX 43 H30 2 0.724906 0.570741 0.295869 11.00000 -1.20000 AFIX 0 C31 1 0.682215 0.605293 0.246149 11.00000 0.04104 0.05529 = 0.05890 -0.03735 0.00390 -0.00641 AFIX 43 H31 2 0.676546 0.685072 0.252427 11.00000 -1.20000 AFIX 0 C32 1 0.661236 0.557869 0.211280 11.00000 0.03603 0.03573 = 0.04582 -0.01537 0.00385 -0.00455 AFIX 43 H32 2 0.640851 0.604650 0.194243 11.00000 -1.20000 AFIX 0 C33 1 0.411346 0.599400 0.126765 11.00000 0.02675 0.02960 = 0.06619 -0.00138 0.00338 0.00525 AFIX 23 H33A 2 0.405525 0.618999 0.154664 11.00000 -1.20000 H33B 2 0.396229 0.660735 0.109438 11.00000 -1.20000 AFIX 0 C34 1 0.388793 0.479969 0.116060 11.00000 0.02266 0.02693 = 0.06220 -0.00271 -0.00023 -0.00124 AFIX 23 H34A 2 0.380045 0.477529 0.087142 11.00000 -1.20000 H34B 2 0.359338 0.470667 0.130233 11.00000 -1.20000 AFIX 0 C35 1 0.499807 0.712433 0.157673 11.00000 0.03422 0.02753 = 0.02995 -0.00819 0.00640 -0.00191 C36 1 0.467344 0.819314 0.161301 11.00000 0.04010 0.03884 = 0.06977 -0.02313 0.01266 -0.00231 AFIX 137 H36A 2 0.462393 0.857472 0.135304 11.00000 -1.50000 H36B 2 0.482223 0.874829 0.180493 11.00000 -1.50000 H36C 2 0.436677 0.793919 0.170423 11.00000 -1.50000 AFIX 0 C37 1 0.549822 0.753947 0.148057 11.00000 0.03593 0.03265 = 0.03210 -0.00690 -0.00030 -0.00381 AFIX 137 H37A 2 0.570015 0.685646 0.143948 11.00000 -1.50000 H37B 2 0.563708 0.800762 0.170256 11.00000 -1.50000 H37C 2 0.547531 0.801820 0.123855 11.00000 -1.50000 AFIX 0 C38 1 0.504695 0.651776 0.198150 11.00000 0.06139 0.05822 = 0.02605 -0.00779 0.00355 -0.01681 AFIX 137 H38A 2 0.473065 0.633096 0.206844 11.00000 -1.50000 H38B 2 0.521140 0.704014 0.217595 11.00000 -1.50000 H38C 2 0.523017 0.579302 0.195980 11.00000 -1.50000 AFIX 0 C39 1 0.483414 0.658364 0.069063 11.00000 0.04712 0.02590 = 0.02921 0.00776 -0.00971 -0.00570 C40 1 0.534031 0.636428 0.057067 11.00000 0.06406 0.04247 = 0.02678 0.00197 0.00836 -0.01152 AFIX 137 H40A 2 0.556472 0.680762 0.074681 11.00000 -1.50000 H40B 2 0.536776 0.661896 0.029528 11.00000 -1.50000 H40C 2 0.541288 0.552566 0.059305 11.00000 -1.50000 AFIX 0 C41 1 0.450251 0.588185 0.039989 11.00000 0.07528 0.03642 = 0.03293 0.01096 -0.02425 -0.01530 AFIX 137 H41A 2 0.457115 0.504322 0.043055 11.00000 -1.50000 H41B 2 0.455321 0.612313 0.012666 11.00000 -1.50000 H41C 2 0.417150 0.603131 0.045692 11.00000 -1.50000 AFIX 0 C42 1 0.470380 0.788686 0.063624 11.00000 0.06486 0.02872 = 0.05193 0.01236 -0.02575 -0.00887 AFIX 137 H42A 2 0.438292 0.802087 0.072249 11.00000 -1.50000 H42B 2 0.471434 0.810050 0.035519 11.00000 -1.50000 H42C 2 0.493114 0.836896 0.079640 11.00000 -1.50000 AFIX 0 C43 1 0.412356 0.308658 0.180259 11.00000 0.03595 0.04100 = 0.05056 0.00835 0.01820 -0.00555 C44 1 0.411502 0.418094 0.206662 11.00000 0.06131 0.06122 = 0.04826 -0.00534 0.02695 -0.02027 AFIX 137 H44A 2 0.442233 0.458199 0.206671 11.00000 -1.50000 H44B 2 0.405419 0.394911 0.233881 11.00000 -1.50000 H44C 2 0.386308 0.471098 0.196304 11.00000 -1.50000 AFIX 0 C45 1 0.450886 0.227374 0.199071 11.00000 0.05882 0.05847 = 0.04121 0.01549 0.01119 -0.00663 AFIX 137 H45A 2 0.452686 0.156086 0.182997 11.00000 -1.50000 H45B 2 0.442960 0.206404 0.226068 11.00000 -1.50000 H45C 2 0.481622 0.267714 0.200165 11.00000 -1.50000 AFIX 0 C46 1 0.363619 0.248345 0.180946 11.00000 0.05128 0.05405 = 0.06938 0.00047 0.03290 -0.01835 AFIX 137 H46A 2 0.339156 0.299197 0.168144 11.00000 -1.50000 H46B 2 0.356290 0.233697 0.208554 11.00000 -1.50000 H46C 2 0.364369 0.173724 0.166577 11.00000 -1.50000 AFIX 0 C47 1 0.410276 0.240095 0.091395 11.00000 0.02997 0.02503 = 0.05217 -0.00309 -0.00056 -0.00710 C48 1 0.429614 0.119384 0.105021 11.00000 0.04078 0.03060 = 0.05970 -0.00124 0.00471 -0.00531 AFIX 137 H48A 2 0.463665 0.125736 0.112519 11.00000 -1.50000 H48B 2 0.424616 0.062884 0.083239 11.00000 -1.50000 H48C 2 0.412865 0.092715 0.127975 11.00000 -1.50000 AFIX 0 C49 1 0.356489 0.232094 0.081766 11.00000 0.03860 0.03765 = 0.06994 -0.00531 -0.00692 -0.00992 AFIX 137 H49A 2 0.340739 0.211513 0.105913 11.00000 -1.50000 H49B 2 0.349790 0.171728 0.061478 11.00000 -1.50000 H49C 2 0.344565 0.307929 0.071754 11.00000 -1.50000 AFIX 0 C50 1 0.433211 0.270929 0.052751 11.00000 0.04921 0.04086 = 0.03938 -0.00786 -0.00027 -0.01272 AFIX 137 H50A 2 0.418199 0.341564 0.041128 11.00000 -1.50000 H50B 2 0.428888 0.205663 0.033947 11.00000 -1.50000 H50C 2 0.467225 0.285294 0.058445 11.00000 -1.50000 AFIX 0 HKLF 4 REM 15009b in C2/c #15 REM R1 = 0.0439 for 8668 Fo > 4sig(Fo) and 0.0600 for all 10707 data REM 565 parameters refined using 0 restraints END WGHT 0.0293 66.5576 REM Highest difference peak 0.834, deepest hole -1.001, 1-sigma level 0.103 Q1 1 0.6973 0.2477 0.1240 11.00000 0.05 -1.00 Q2 1 0.5329 0.4213 0.1265 11.00000 0.05 -0.86 Q3 1 0.6523 0.2522 0.1051 11.00000 0.05 0.83 Q4 1 0.6380 0.2394 0.1279 11.00000 0.05 -0.81 Q5 1 0.5117 0.3553 0.1420 11.00000 0.05 -0.77 Q6 1 0.4733 0.4134 0.1330 11.00000 0.05 -0.76 Q7 1 0.5041 0.4236 0.1017 11.00000 0.05 0.75 Q8 1 0.6704 0.3082 0.1412 11.00000 0.05 -0.73 Q9 1 0.4947 0.3542 0.1174 11.00000 0.05 -0.72 Q10 1 0.6604 0.3117 0.1167 11.00000 0.05 -0.67 Q11 1 0.5086 0.5252 0.1087 11.00000 0.05 0.67 Q12 1 0.6737 0.1335 0.1079 11.00000 0.05 0.65 Q13 1 0.5001 0.4236 0.1558 11.00000 0.05 0.63 Q14 1 0.6572 0.1828 0.1164 11.00000 0.05 -0.62 Q15 1 0.5106 0.3062 0.1453 11.00000 0.05 0.62 Q16 1 0.6626 0.1371 0.1471 11.00000 0.05 0.59 Q17 1 0.6665 0.3407 0.1549 11.00000 0.05 0.56 Q18 1 0.6697 0.1859 0.1376 11.00000 0.05 -0.54 Q19 1 0.7185 0.2572 0.0966 11.00000 0.05 -0.54 Q20 1 0.6598 0.4095 0.1015 11.00000 0.05 -0.54 ; _shelx_res_checksum 76289 _shelx_hkl_file ; 2 0 0 16.97 0.99 2 0 0 15.88 0.99 -2 0 0 16.19 0.99 -2 0 0 17.90 0.99 -4 0 0 14.33 0.95 -4 0 0 16.86 0.96 4 0 0 16.17 0.96 4 0 0 14.69 0.96 -6 0 0 127.13 7.91 6 0 0 144.89 7.91 -6 0 0 147.17 7.92 6 0 0 126.96 7.91 8 0 0 20.09 1.24 8 0 0 16.36 1.28 -8 0 0 20.50 1.25 10 0 0 13.94 1.00 -10 0 0 14.34 1.02 -12 0 0 288.27 16.97 12 0 0 298.86 16.96 14 0 0 11.88 1.02 14 0 0 11.58 1.26 -14 0 0 10.42 0.99 -16 0 0 0.10 0.45 16 0 0 0.42 0.42 -18 0 0 131.66 7.90 18 0 0 130.18 7.85 20 0 0 12.48 1.41 20 0 0 15.05 1.71 -20 0 0 14.68 1.65 -22 0 0 3.90 1.30 22 0 0 2.03 0.74 22 0 0 1.72 1.25 -22 0 0 2.22 0.91 -24 0 0 54.97 3.63 24 0 0 55.62 3.59 26 0 0 0.86 0.62 -26 0 0 1.90 0.74 28 0 0 15.24 1.33 -28 0 0 15.69 1.42 30 0 0 24.19 1.86 -30 0 0 26.33 1.99 32 0 0 0.10 0.47 32 0 0 -0.38 0.51 -32 0 0 -0.06 0.46 -32 0 0 0.26 0.62 34 0 0 0.90 0.57 -34 0 0 0.10 0.55 1 -1 0 94.88 5.94 1 -1 0 111.33 5.97 -1 -1 0 103.99 5.96 1 -1 0 96.55 5.94 -1 1 0 106.75 5.96 1 1 0 109.66 5.96 -3 -1 0 149.48 8.47 3 -1 0 137.66 8.48 3 -1 0 148.95 8.48 3 -1 0 168.64 8.49 -3 -1 0 124.87 8.46 3 1 0 162.96 8.47 -3 1 0 152.63 8.48 3 1 0 146.98 8.47 3 1 0 142.98 8.46 -3 1 0 142.78 8.47 -5 -1 0 113.57 7.43 5 -1 0 134.25 7.45 -5 -1 0 135.76 7.45 5 -1 0 141.87 7.44 5 -1 0 120.52 7.45 -5 1 0 137.23 7.45 -5 1 0 120.12 7.44 5 1 0 130.39 7.43 5 1 0 127.33 7.44 7 -1 0 40.12 2.29 7 -1 0 39.88 2.32 -7 -1 0 39.63 2.31 -7 1 0 39.68 2.31 -7 1 0 34.17 2.32 7 1 0 40.56 2.30 7 1 0 34.40 2.31 9 -1 0 62.62 3.64 -9 -1 0 61.63 3.64 9 -1 0 62.95 3.61 9 1 0 64.28 3.62 9 1 0 53.16 3.67 -9 1 0 60.99 3.64 11 -1 0 32.51 2.11 -11 -1 0 32.53 2.11 11 -1 0 33.04 2.11 11 1 0 33.28 2.06 -11 1 0 34.56 2.12 11 1 0 34.40 2.10 -13 -1 0 50.95 3.04 13 -1 0 49.30 3.02 13 -1 0 44.18 3.02 -13 1 0 47.72 3.02 13 1 0 48.82 2.99 13 1 0 49.17 2.93 -15 -1 0 17.93 1.39 15 -1 0 17.34 1.36 -15 1 0 17.88 1.36 15 1 0 17.17 1.35 -17 -1 0 4.40 0.76 17 -1 0 4.19 1.08 -17 1 0 3.91 0.83 17 1 0 5.56 0.92 -19 -1 0 8.91 1.31 19 -1 0 9.62 1.30 19 -1 0 10.31 1.57 -19 1 0 8.81 1.20 -19 1 0 8.86 1.39 19 1 0 9.82 1.24 19 1 0 9.41 1.18 -21 -1 0 12.36 1.96 -21 -1 0 11.23 2.03 21 -1 0 9.66 1.70 21 -1 0 8.18 1.44 21 1 0 12.75 1.86 21 1 0 11.04 1.23 -21 1 0 12.12 1.02 -21 1 0 11.97 1.62 -21 1 0 9.78 1.38 -23 -1 0 3.69 1.06 23 1 0 3.13 0.72 -23 1 0 4.20 0.74 25 -1 0 2.17 0.74 -25 1 0 1.94 0.67 25 1 0 1.68 0.63 27 -1 0 6.01 0.96 27 1 0 4.60 0.90 -27 1 0 6.82 0.95 -29 -1 0 7.61 1.34 29 1 0 5.78 0.95 -31 -1 0 4.95 0.91 31 1 0 3.05 0.66 31 1 0 5.46 0.80 -33 -1 0 2.74 0.83 33 -1 0 2.42 0.52 33 -1 0 1.85 0.65 -33 1 0 1.01 0.51 -33 1 0 1.89 0.48 -33 1 0 2.04 0.52 -33 1 0 0.57 0.52 35 -1 0 1.46 0.40 35 1 0 0.99 0.31 -35 1 0 0.29 0.40 0 -2 0 4.19 0.37 0 2 0 4.40 0.35 -2 -2 0 4.28 0.30 2 -2 0 4.73 0.42 -2 -2 0 5.67 0.40 2 -2 0 4.68 0.33 -2 -2 0 4.62 0.30 2 -2 0 4.66 0.33 2 2 0 5.17 0.38 -2 2 0 4.97 0.39 4 -2 0 3.30 0.29 4 -2 0 3.00 0.36 -4 -2 0 2.50 0.27 -4 -2 0 2.95 0.27 4 -2 0 2.86 0.31 4 2 0 3.39 0.29 -4 2 0 2.71 0.27 4 2 0 3.01 0.22 4 2 0 3.58 0.26 -4 2 0 2.70 0.26 6 -2 0 12.63 0.85 -6 -2 0 11.88 0.76 6 -2 0 11.67 0.78 6 -2 0 9.85 0.84 -6 -2 0 9.84 0.78 -6 2 0 11.83 0.76 6 2 0 11.56 0.73 6 2 0 10.92 0.75 -6 2 0 10.85 0.77 6 2 0 12.21 0.75 8 -2 0 54.30 3.15 8 -2 0 55.24 3.18 -8 -2 0 55.63 3.15 -8 2 0 54.82 3.14 -8 2 0 45.05 3.15 8 2 0 54.17 3.12 8 2 0 46.81 3.13 8 2 0 55.17 3.10 -10 -2 0 77.32 4.37 10 -2 0 75.84 4.37 10 2 0 74.93 4.28 10 2 0 61.28 4.37 -10 2 0 73.38 4.35 10 2 0 76.24 4.32 12 -2 0 -0.06 0.30 -12 -2 0 0.55 0.34 12 2 0 0.55 0.30 12 2 0 0.21 0.24 -12 2 0 0.36 0.33 12 2 0 0.68 0.36 -14 -2 0 13.55 1.16 14 -2 0 11.91 1.09 14 2 0 14.49 0.99 14 2 0 13.49 1.07 14 2 0 12.72 0.94 -14 2 0 12.36 1.09 -16 -2 0 31.10 2.29 16 -2 0 33.36 2.30 16 2 0 34.79 2.24 -16 2 0 32.97 2.26 -18 -2 0 0.55 0.69 18 -2 0 1.08 0.72 18 2 0 1.07 0.61 -18 2 0 1.18 0.75 18 2 0 0.79 0.75 -18 2 0 2.13 0.77 -18 2 0 1.53 0.48 20 -2 0 6.55 1.35 20 -2 0 8.85 1.35 -20 -2 0 7.68 1.36 -20 2 0 7.54 0.79 -20 2 0 8.52 1.17 -20 2 0 7.72 1.31 20 2 0 5.11 1.01 20 2 0 9.47 1.59 22 -2 0 1.71 0.98 -22 2 0 1.68 0.66 22 2 0 0.49 0.63 22 2 0 1.21 1.57 -22 2 0 1.92 0.62 24 -2 0 3.54 0.91 -24 2 0 1.51 0.73 24 2 0 2.53 0.68 -24 2 0 2.08 0.74 26 -2 0 18.43 1.67 26 2 0 13.71 1.24 -26 2 0 15.01 1.36 26 2 0 14.70 1.32 26 2 0 14.12 1.31 28 2 0 5.90 0.82 28 2 0 4.32 1.09 -28 2 0 6.75 0.90 30 -2 0 8.01 1.18 -30 2 0 5.21 0.78 30 2 0 4.97 0.82 -30 2 0 7.33 0.99 32 -2 0 1.24 0.63 -32 2 0 2.25 0.56 32 2 0 0.98 0.46 -32 2 0 2.28 0.52 32 2 0 0.64 0.61 -32 2 0 0.98 0.50 -32 2 0 4.25 0.77 -34 2 0 1.82 0.49 34 2 0 2.46 0.45 1 -3 0 3.54 0.47 -1 -3 0 3.43 0.44 -1 3 0 2.87 0.37 1 3 0 3.39 0.36 -3 -3 0 17.93 1.22 3 -3 0 19.40 1.14 -3 -3 0 18.25 1.11 3 -3 0 16.66 1.14 3 -3 0 20.19 1.28 -3 -3 0 16.26 1.11 3 3 0 20.85 1.21 -5 -3 0 0.44 0.15 5 -3 0 0.19 0.15 -5 -3 0 0.14 0.18 5 -3 0 0.39 0.26 -5 3 0 0.32 0.11 5 3 0 0.45 0.21 -5 3 0 0.29 0.12 7 -3 0 1.60 0.30 -7 -3 0 1.57 0.26 -7 3 0 1.60 0.30 7 3 0 1.72 0.17 7 3 0 2.08 0.35 -7 3 0 1.74 0.29 -9 -3 0 4.12 0.53 9 -3 0 4.26 0.51 -9 3 0 4.15 0.47 -9 3 0 4.11 0.60 9 3 0 3.94 0.53 -9 3 0 3.70 0.54 9 3 0 4.58 0.48 9 3 0 4.29 0.41 -11 -3 0 0.45 0.30 11 -3 0 0.55 0.32 11 3 0 -0.06 0.53 -11 3 0 0.34 0.36 11 3 0 1.05 0.36 11 3 0 0.71 0.45 11 3 0 0.58 0.26 11 3 0 1.06 0.35 11 3 0 1.08 0.39 -11 3 0 0.65 0.31 -11 3 0 0.77 0.37 13 -3 0 22.39 1.59 -13 -3 0 21.94 1.55 -13 3 0 19.50 1.45 13 3 0 21.72 1.47 -13 3 0 21.66 1.42 13 3 0 22.57 1.44 -13 3 0 21.32 1.52 -15 -3 0 3.52 0.67 15 -3 0 4.17 0.70 -15 3 0 3.99 0.68 -15 3 0 3.62 0.57 15 3 0 3.96 0.60 15 3 0 4.86 0.78 -17 -3 0 -1.23 0.68 17 -3 0 0.71 0.70 -17 3 0 -0.19 0.69 -17 3 0 1.21 0.68 -17 3 0 0.17 0.43 17 3 0 1.15 0.64 17 3 0 -0.23 0.65 -19 -3 0 4.56 1.16 19 -3 0 1.90 0.99 19 3 0 4.81 0.81 -19 3 0 4.98 0.81 19 3 0 4.81 0.70 -19 3 0 4.10 0.71 -19 3 0 3.12 1.00 19 3 0 2.99 1.04 -21 -3 0 1.33 1.34 21 -3 0 3.27 1.35 -21 3 0 0.45 1.37 -21 3 0 0.06 0.51 21 3 0 0.98 0.60 21 3 0 0.17 0.53 21 3 0 -0.35 0.53 23 -3 0 2.77 1.06 -23 3 0 1.48 0.61 23 3 0 2.22 0.61 -23 3 0 1.18 0.63 23 3 0 1.31 0.62 23 3 0 2.38 0.61 25 -3 0 -0.75 0.99 -25 3 0 1.96 0.79 25 3 0 0.70 0.58 25 3 0 -0.10 0.59 -25 3 0 0.65 0.60 25 3 0 1.27 0.70 27 -3 0 4.68 0.97 27 3 0 3.61 0.68 29 -3 0 4.52 1.06 -29 3 0 3.15 0.63 29 3 0 3.68 0.68 31 -3 0 2.98 0.90 31 3 0 1.79 0.65 -31 3 0 1.74 0.57 -31 3 0 4.16 0.75 -31 3 0 3.00 0.56 31 3 0 5.10 0.69 -31 3 0 4.59 0.71 33 -3 0 -1.29 0.69 33 3 0 0.80 0.33 -33 3 0 -0.12 0.33 0 4 0 0.48 0.25 2 -4 0 35.55 2.15 -2 -4 0 35.74 2.10 2 -4 0 37.77 2.14 -2 4 0 36.35 2.26 2 4 0 37.22 2.25 -4 -4 0 47.30 3.04 4 -4 0 47.50 3.09 -4 -4 0 55.16 3.04 4 -4 0 53.33 3.07 4 4 0 53.37 3.14 -4 4 0 56.06 3.16 6 -4 0 3.53 0.43 -6 -4 0 5.19 0.59 -6 -4 0 3.44 0.40 -6 4 0 4.24 0.42 -6 4 0 3.87 0.53 -6 4 0 2.83 0.42 6 4 0 3.61 0.47 -6 4 0 2.80 0.47 -8 -4 0 11.16 0.84 8 -4 0 11.83 0.89 8 4 0 10.85 0.83 8 4 0 10.83 0.83 8 4 0 10.13 1.01 -8 4 0 10.17 0.85 8 4 0 10.85 0.81 -8 4 0 10.94 0.72 8 4 0 13.03 0.91 -8 4 0 11.15 0.79 -8 4 0 9.88 0.78 -8 4 0 10.83 0.82 10 -4 0 77.69 4.52 -10 -4 0 80.58 4.51 -10 4 0 72.35 4.45 10 4 0 76.45 4.47 10 4 0 78.28 4.44 10 4 0 67.60 4.45 10 4 0 75.67 4.42 10 4 0 75.53 4.44 -10 4 0 77.58 4.42 10 4 0 70.21 4.42 -10 4 0 74.09 4.41 -12 -4 0 4.55 0.77 12 -4 0 5.43 0.74 12 4 0 6.11 0.66 -12 4 0 4.31 0.68 -12 4 0 5.43 0.61 12 4 0 5.34 0.59 12 4 0 5.45 0.72 12 4 0 5.54 0.74 12 4 0 5.43 0.59 12 4 0 5.24 0.61 -12 4 0 4.94 0.58 14 -4 0 19.03 1.58 -14 -4 0 19.56 1.59 -14 4 0 20.05 1.34 14 4 0 18.33 1.47 -14 4 0 17.98 1.35 14 4 0 19.59 1.32 14 4 0 20.36 1.39 -14 4 0 21.60 1.51 16 -4 0 7.81 1.31 -16 -4 0 8.01 1.30 16 4 0 8.43 0.78 16 4 0 8.37 1.17 16 4 0 8.16 0.75 16 4 0 8.20 0.79 -16 4 0 7.44 0.76 -16 4 0 5.29 1.06 16 4 0 5.41 1.01 -16 4 0 8.14 1.19 -18 -4 0 -0.32 1.08 18 -4 0 0.09 0.95 -18 4 0 0.48 0.49 18 4 0 0.82 0.51 18 4 0 1.45 0.47 -18 4 0 -0.21 0.98 -18 4 0 -0.12 0.63 18 4 0 0.22 0.60 18 4 0 -0.32 0.82 18 4 0 0.43 1.06 20 -4 0 -1.29 1.31 -20 -4 0 2.13 1.48 20 4 0 0.11 0.52 20 4 0 0.13 0.90 -20 4 0 0.21 0.55 -20 4 0 0.47 0.52 20 4 0 -0.25 0.52 20 4 0 -0.58 0.53 -22 4 0 11.17 1.15 22 4 0 14.57 1.55 -22 4 0 13.28 1.13 22 4 0 8.99 1.14 22 4 0 10.76 1.09 22 4 0 11.54 1.10 -24 4 0 16.50 1.48 24 4 0 16.37 1.40 24 4 0 17.61 1.42 24 4 0 18.73 1.47 -24 4 0 19.06 1.51 -26 4 0 6.71 0.94 26 4 0 6.63 0.89 26 4 0 5.98 0.88 -26 4 0 4.89 0.73 -26 4 0 4.90 0.84 -26 4 0 7.93 1.14 -28 4 0 7.22 0.81 -28 4 0 9.38 0.91 -28 4 0 8.88 0.93 28 4 0 7.04 0.91 -30 4 0 2.16 0.54 30 4 0 1.89 0.65 30 4 0 1.97 0.48 -30 4 0 2.40 0.61 -30 4 0 1.34 0.48 -32 4 0 2.19 0.53 32 4 0 3.75 0.61 -32 4 0 2.46 0.61 -32 4 0 2.16 0.44 -32 4 0 2.01 0.49 1 -5 0 100.39 6.01 1 -5 0 103.43 6.00 -1 5 0 107.42 6.09 -1 5 0 108.09 6.18 1 5 0 105.69 6.07 -1 5 0 99.62 6.11 1 5 0 104.93 6.17 1 5 0 100.96 6.17 1 5 0 110.38 6.08 1 5 0 97.37 6.11 -1 5 0 105.74 6.07 -1 5 0 109.71 6.08 -3 -5 0 56.48 3.32 3 -5 0 57.21 3.36 3 -5 0 51.75 3.40 -3 -5 0 53.45 3.32 -3 5 0 66.36 3.50 3 5 0 61.13 3.50 -3 5 0 59.64 3.39 -3 5 0 51.86 3.43 3 5 0 53.91 3.44 -3 5 0 60.51 3.39 -3 5 0 54.52 3.45 3 5 0 60.01 3.41 -3 5 0 57.00 3.40 3 5 0 60.50 3.40 3 5 0 57.57 3.39 -3 5 0 56.88 3.50 5 -5 0 23.92 1.41 -5 -5 0 22.10 1.37 -5 -5 0 17.87 1.43 5 5 0 23.36 1.49 5 5 0 20.85 1.45 -5 5 0 19.09 1.43 -5 5 0 23.87 1.41 5 5 0 22.53 1.39 5 5 0 23.06 1.39 5 5 0 21.25 1.50 5 5 0 22.13 1.41 -5 5 0 22.55 1.39 -5 5 0 19.90 1.43 -5 5 0 23.51 1.46 -5 5 0 19.83 1.47 -5 5 0 22.47 1.39 7 -5 0 13.48 1.00 -7 -5 0 12.77 0.94 7 5 0 13.02 0.96 7 5 0 13.53 0.91 7 5 0 12.39 1.02 7 5 0 14.32 0.99 -7 5 0 13.39 0.92 -7 5 0 13.54 0.98 7 5 0 10.88 0.99 -7 5 0 12.57 1.00 -7 5 0 13.43 0.89 -7 5 0 11.04 0.95 7 5 0 11.87 0.94 -7 5 0 14.21 0.91 -7 5 0 11.08 0.96 7 5 0 12.97 0.93 7 5 0 10.81 0.99 -9 -5 0 9.59 0.90 9 -5 0 8.96 0.91 9 5 0 10.06 0.85 -9 5 0 9.16 0.72 -9 5 0 10.35 0.73 9 5 0 8.49 0.82 9 5 0 9.13 0.90 9 5 0 10.73 0.93 -9 5 0 9.37 0.88 9 5 0 9.40 0.78 -9 5 0 9.08 0.80 -9 5 0 9.01 0.82 9 5 0 9.46 0.78 9 5 0 8.83 0.83 -9 5 0 9.46 0.76 9 5 0 8.70 0.86 11 -5 0 8.73 1.01 -11 -5 0 8.91 0.99 -11 5 0 7.37 0.79 11 5 0 9.48 0.76 11 5 0 8.80 0.73 -11 5 0 7.79 0.76 11 5 0 8.14 0.94 -11 5 0 7.78 0.68 11 5 0 8.84 0.76 11 5 0 8.24 0.83 -11 5 0 8.76 0.80 11 5 0 7.84 0.79 -13 -5 0 16.11 1.53 13 -5 0 18.79 1.57 13 5 0 18.14 1.25 -13 5 0 17.00 1.26 13 5 0 16.30 1.51 -13 5 0 19.08 1.29 13 5 0 14.06 1.59 13 5 0 15.64 1.65 -13 5 0 16.79 1.29 13 5 0 18.25 1.22 13 5 0 17.63 1.25 13 5 0 17.38 1.26 -13 5 0 18.07 1.19 15 -5 0 9.42 1.27 -15 -5 0 11.53 1.68 15 5 0 10.71 1.34 -15 5 0 10.53 1.24 -15 5 0 11.37 1.00 15 5 0 11.40 0.91 -15 5 0 10.60 0.93 -15 5 0 10.49 0.92 15 5 0 11.82 0.93 15 5 0 11.82 0.95 17 -5 0 2.29 1.11 -17 -5 0 -0.68 1.21 17 5 0 -0.67 0.66 17 5 0 1.45 0.62 -17 5 0 0.39 0.54 -17 5 0 0.61 0.50 17 5 0 0.82 0.47 17 5 0 -0.10 0.46 -17 5 0 0.83 0.51 17 5 0 -0.50 0.81 -19 -5 0 3.59 1.87 19 -5 0 1.76 1.72 19 5 0 1.29 0.61 19 5 0 1.33 0.92 -19 5 0 2.18 0.56 -19 5 0 1.83 0.50 19 5 0 2.55 0.61 19 5 0 2.57 0.60 19 5 0 1.24 0.81 21 5 0 6.62 0.97 21 5 0 7.03 0.86 -21 5 0 9.26 0.88 21 5 0 6.44 0.88 21 5 0 7.41 1.08 -21 5 0 7.91 1.36 21 5 0 6.49 1.02 -21 5 0 6.38 0.90 -21 5 0 7.19 0.90 -23 5 0 1.47 0.57 23 5 0 2.16 0.65 -23 5 0 1.47 0.54 -23 5 0 0.76 0.58 23 5 0 2.14 0.81 -23 5 0 2.62 0.72 23 5 0 0.95 0.68 23 5 0 0.88 0.55 -25 5 0 5.79 0.85 -25 5 0 4.47 0.77 25 5 0 7.08 0.86 -25 5 0 5.43 0.74 -25 5 0 5.97 0.99 25 5 0 6.13 0.84 -27 5 0 1.96 0.61 -27 5 0 1.48 0.54 27 5 0 2.11 0.57 -27 5 0 1.34 0.55 27 5 0 2.48 0.61 -29 5 0 0.12 0.51 -29 5 0 0.29 0.44 -29 5 0 0.65 0.51 29 5 0 -0.35 0.60 -29 5 0 1.76 0.48 29 5 0 0.56 0.43 -31 5 0 1.98 0.55 -31 5 0 4.47 0.74 -31 5 0 3.01 0.61 0 6 0 206.40 12.54 0 6 0 225.03 12.40 0 6 0 210.94 12.41 0 6 0 204.72 12.44 0 6 0 222.98 12.41 0 6 0 230.12 12.41 0 6 0 204.55 12.43 2 -6 0 10.49 0.81 -2 6 0 11.53 0.92 -2 6 0 12.33 0.84 2 6 0 11.81 0.93 2 6 0 11.56 0.93 -2 6 0 12.86 0.85 2 6 0 12.08 1.05 -2 6 0 11.97 0.86 2 6 0 10.81 0.87 2 6 0 10.93 1.02 -2 6 0 11.95 0.97 -2 6 0 10.23 1.08 2 6 0 11.91 0.84 -2 6 0 12.02 1.02 -2 6 0 11.31 1.01 2 6 0 12.79 0.86 4 -6 0 -0.29 0.31 4 6 0 0.04 0.48 -4 6 0 0.72 0.53 4 6 0 0.33 0.32 -4 6 0 0.24 0.27 4 6 0 0.58 0.45 4 6 0 0.50 0.29 4 6 0 0.43 0.42 4 6 0 0.58 0.41 -4 6 0 -0.17 0.28 -4 6 0 0.49 0.38 -4 6 0 0.03 0.43 -4 6 0 -0.23 0.32 -4 6 0 0.01 0.47 4 6 0 0.77 0.33 6 6 0 259.08 13.76 -6 6 0 244.98 13.78 6 6 0 232.07 13.81 6 6 0 241.70 13.75 -6 6 0 246.19 13.76 6 6 0 245.85 13.78 -6 6 0 222.92 13.78 -6 6 0 232.26 13.82 6 6 0 232.07 13.76 -6 6 0 249.55 13.77 6 6 0 219.27 13.79 6 6 0 233.14 13.76 -6 6 0 235.84 13.79 6 6 0 247.32 13.91 8 -6 0 3.28 0.64 8 6 0 3.45 0.55 8 6 0 3.59 0.58 8 6 0 3.46 0.54 8 6 0 3.15 0.63 -8 6 0 3.92 0.60 -8 6 0 3.44 0.54 -8 6 0 2.96 0.46 -8 6 0 3.22 0.57 8 6 0 3.94 0.51 -8 6 0 3.57 0.58 8 6 0 3.28 0.61 -8 6 0 2.75 0.45 8 6 0 2.63 0.53 8 6 0 3.32 0.60 10 -6 0 -0.34 0.67 10 6 0 0.70 0.37 10 6 0 -0.38 0.48 10 6 0 0.86 0.68 -10 6 0 0.36 0.46 -10 6 0 1.21 0.50 10 6 0 0.60 0.39 -10 6 0 0.66 0.37 10 6 0 0.58 0.66 10 6 0 -0.98 0.44 -10 6 0 0.22 0.32 10 6 0 0.20 0.56 -10 6 0 0.95 0.34 10 6 0 0.93 0.49 -10 6 0 0.30 0.32 -10 6 0 0.20 0.41 12 -6 0 105.58 6.45 12 6 0 110.68 6.21 12 6 0 100.76 6.22 12 6 0 107.32 6.18 12 6 0 109.35 6.21 12 6 0 99.00 6.37 -12 6 0 106.81 6.24 12 6 0 91.68 6.32 -12 6 0 109.66 6.25 -12 6 0 108.13 6.18 -12 6 0 109.91 6.28 -12 6 0 106.51 6.25 12 6 0 100.46 6.34 14 -6 0 5.63 1.33 14 6 0 8.08 0.84 14 6 0 5.24 0.92 -14 6 0 6.95 0.88 -14 6 0 6.45 0.76 14 6 0 7.62 0.74 -14 6 0 6.23 0.76 -14 6 0 5.75 0.65 14 6 0 5.97 0.78 14 6 0 7.16 0.74 -14 6 0 6.37 1.04 14 6 0 6.89 1.15 -14 6 0 5.51 0.80 14 6 0 6.22 1.12 16 -6 0 0.16 1.48 16 6 0 2.71 0.70 -16 6 0 3.77 0.63 -16 6 0 2.02 0.55 16 6 0 3.12 0.79 16 6 0 3.20 0.73 16 6 0 3.14 0.55 -16 6 0 2.05 0.56 -16 6 0 2.14 0.59 16 6 0 2.69 0.59 -16 6 0 2.57 0.66 -18 6 0 53.25 3.23 -18 6 0 53.97 3.25 -18 6 0 52.29 3.23 18 6 0 52.22 3.19 -18 6 0 50.71 3.26 -18 6 0 47.98 3.23 18 6 0 46.75 3.28 18 6 0 49.56 3.13 -20 6 0 2.44 0.73 20 6 0 1.63 0.73 -20 6 0 3.24 1.00 -20 6 0 2.09 0.63 20 6 0 2.12 0.67 -20 6 0 3.72 0.73 -20 6 0 3.06 0.68 20 6 0 2.93 0.69 20 6 0 2.41 0.84 20 6 0 2.24 0.64 22 6 0 2.13 0.71 22 6 0 3.08 0.67 22 6 0 1.78 0.87 22 6 0 2.46 0.65 -22 6 0 2.67 0.63 -22 6 0 3.05 0.66 22 6 0 2.44 0.73 -22 6 0 2.42 0.62 -22 6 0 2.33 0.70 -22 6 0 2.67 0.67 24 6 0 40.94 2.69 -24 6 0 41.42 2.63 -24 6 0 34.82 2.55 24 6 0 35.91 2.55 -24 6 0 41.95 2.61 -24 6 0 38.84 2.61 24 6 0 39.75 2.62 -24 6 0 41.45 2.65 -26 6 0 2.20 0.59 -26 6 0 1.31 1.56 -26 6 0 1.67 0.53 26 6 0 1.13 0.62 26 6 0 2.49 0.98 -26 6 0 1.51 0.54 -26 6 0 1.33 0.61 26 6 0 1.75 0.53 -28 6 0 0.81 0.57 28 6 0 -0.58 0.64 -28 6 0 1.12 0.43 -28 6 0 0.46 0.46 -28 6 0 -0.22 0.54 -30 6 0 14.98 1.06 -30 6 0 11.03 1.05 -30 6 0 12.04 1.48 -1 7 0 7.77 0.88 -1 7 0 8.02 0.70 1 7 0 7.57 0.90 1 7 0 6.73 0.75 1 7 0 8.59 0.80 -1 7 0 7.80 0.77 1 7 0 9.59 0.71 -1 7 0 7.72 0.68 -1 7 0 7.37 0.85 1 7 0 7.83 0.80 -1 7 0 8.70 0.71 1 7 0 8.80 0.68 -3 7 0 18.96 1.42 -3 7 0 20.12 1.32 3 7 0 20.52 1.32 3 7 0 19.96 1.33 3 7 0 21.13 1.41 3 7 0 20.52 1.45 -3 7 0 19.91 1.39 3 7 0 15.12 1.67 3 7 0 20.49 1.35 -3 7 0 21.17 1.34 -3 7 0 19.87 1.35 3 7 0 18.77 1.45 -3 7 0 19.53 1.59 -3 7 0 20.00 1.38 5 7 0 22.25 1.69 -5 7 0 21.58 1.81 5 7 0 24.01 1.68 5 7 0 25.87 1.61 5 7 0 23.91 2.01 5 7 0 24.42 1.64 -5 7 0 25.41 1.58 5 7 0 26.73 1.61 -5 7 0 24.57 1.59 -5 7 0 23.86 1.74 -5 7 0 24.27 1.64 -5 7 0 24.20 1.57 -5 7 0 23.60 1.71 5 7 0 23.66 1.57 7 7 0 32.12 2.00 7 7 0 31.25 2.09 7 7 0 32.73 2.00 -7 7 0 32.21 2.08 7 7 0 34.04 2.04 -7 7 0 33.15 2.01 -7 7 0 33.52 2.01 7 7 0 29.21 2.25 -7 7 0 32.57 2.03 7 7 0 29.04 2.26 -7 7 0 33.01 2.12 7 7 0 31.62 2.05 7 7 0 31.56 2.42 -7 7 0 31.59 2.08 7 7 0 26.24 2.40 9 7 0 20.18 1.97 -9 7 0 21.42 1.41 -9 7 0 20.44 1.48 9 7 0 18.40 1.70 9 7 0 21.13 1.55 -9 7 0 20.12 1.52 -9 7 0 21.64 1.43 -9 7 0 21.14 1.49 9 7 0 18.33 1.67 9 7 0 20.28 1.51 9 7 0 22.58 1.47 -9 7 0 22.59 1.41 9 7 0 20.81 1.40 9 7 0 20.43 1.52 -9 7 0 21.25 1.55 9 7 0 20.75 1.44 -11 7 0 26.17 1.87 11 7 0 24.72 2.02 11 7 0 25.46 2.49 11 7 0 26.45 1.89 11 7 0 28.70 1.85 11 7 0 29.77 1.81 -11 7 0 26.93 1.86 11 7 0 27.81 1.83 -11 7 0 27.61 1.78 -11 7 0 28.99 2.06 11 7 0 28.14 1.85 11 7 0 25.57 2.02 -11 7 0 28.11 1.90 13 7 0 8.80 0.83 13 7 0 7.78 0.88 13 7 0 7.80 1.07 13 7 0 8.16 0.82 13 7 0 8.15 1.07 -13 7 0 9.96 0.91 13 7 0 9.76 1.16 -13 7 0 7.51 0.93 13 7 0 6.55 0.97 -13 7 0 9.64 0.93 -13 7 0 8.85 1.21 -13 7 0 9.38 0.78 -13 7 0 8.53 1.02 15 7 0 7.80 0.81 15 7 0 7.36 1.02 -15 7 0 6.08 0.69 15 7 0 7.21 0.79 -15 7 0 6.65 0.84 -15 7 0 5.24 0.89 -15 7 0 5.82 0.86 -15 7 0 5.68 0.81 -15 7 0 6.00 1.02 -17 7 0 6.70 0.94 -17 7 0 7.68 0.91 -17 7 0 6.66 1.00 17 7 0 5.66 0.85 17 7 0 6.61 0.97 17 7 0 7.72 1.01 -17 7 0 6.56 1.10 -17 7 0 4.97 0.99 17 7 0 8.78 0.89 -19 7 0 9.72 1.10 19 7 0 8.40 1.05 -19 7 0 11.88 1.09 -19 7 0 9.70 1.08 -19 7 0 11.59 1.15 19 7 0 11.62 1.12 -19 7 0 10.22 1.19 19 7 0 11.24 1.26 -21 7 0 15.66 1.34 21 7 0 12.16 1.30 21 7 0 14.29 1.35 -21 7 0 14.98 1.32 -21 7 0 17.31 1.32 21 7 0 12.98 1.29 -21 7 0 14.19 1.24 21 7 0 12.47 1.24 -21 7 0 14.08 1.36 -23 7 0 10.06 1.05 -23 7 0 7.26 1.07 -23 7 0 7.11 1.01 -23 7 0 8.53 1.01 -23 7 0 7.69 0.91 23 7 0 5.62 0.88 25 7 0 5.05 0.94 -25 7 0 3.83 0.68 25 7 0 1.63 0.90 -25 7 0 3.12 0.80 -25 7 0 6.09 0.93 -25 7 0 4.39 0.77 -25 7 0 3.68 0.78 -27 7 0 0.71 0.45 -27 7 0 0.50 0.58 -27 7 0 0.70 0.57 -27 7 0 1.20 0.55 0 8 0 22.11 1.48 0 8 0 18.51 1.90 0 8 0 22.77 1.49 0 8 0 20.87 1.62 0 8 0 22.42 1.59 0 8 0 23.20 1.50 0 8 0 24.02 1.60 -2 8 0 23.37 1.69 2 8 0 25.04 1.78 2 8 0 25.25 1.65 2 8 0 19.98 1.88 -2 8 0 19.06 2.14 2 8 0 24.92 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