data_1-sr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H37 O4 P2 Rh' _chemical_formula_weight 806.60 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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_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 13.498(5) _cell_length_b 26.851(10) _cell_length_c 14.881(5) _cell_angle_alpha 90.00 _cell_angle_beta 101.799(7) _cell_angle_gamma 90.00 _cell_volume 5279(3) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.015 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1656 _exptl_absorpt_coefficient_mu 0.415 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13886 _diffrn_reflns_av_R_equivalents 0.0544 _diffrn_reflns_av_sigmaI/netI 0.0713 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 24.96 _reflns_number_total 4605 _reflns_number_gt 2750 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4605 _refine_ls_number_parameters 237 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0889 _refine_ls_R_factor_gt 0.0528 _refine_ls_wR_factor_ref 0.1355 _refine_ls_wR_factor_gt 0.1269 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.5000 0.618647(17) 0.2500 0.0609(2) Uani 1 2 d S . . P1 P 0.57579(8) 0.67545(4) 0.34378(7) 0.0575(3) Uani 1 1 d . . . C1 C 0.6220(3) 0.73162(16) 0.2941(2) 0.0560(10) Uani 1 1 d . . . C2 C 0.5556(3) 0.76732(15) 0.2509(2) 0.0588(11) Uani 1 1 d . . . C3 C 0.5948(4) 0.80752(17) 0.2079(3) 0.0785(14) Uani 1 1 d . . . H3A H 0.5498 0.8332 0.1794 0.094 Uiso 1 1 d R . . C4 C 0.6976(5) 0.8106(2) 0.2079(3) 0.0936(17) Uani 1 1 d . . . H4A H 0.7232 0.8372 0.1760 0.112 Uiso 1 1 d R . . C5 C 0.7642(4) 0.7749(2) 0.2527(3) 0.0879(15) Uani 1 1 d . . . H5A H 0.8354 0.7776 0.2539 0.105 Uiso 1 1 d R . . C6 C 0.7249(4) 0.73581(17) 0.2942(3) 0.0710(12) Uani 1 1 d . . . H6A H 0.7700 0.7105 0.3245 0.085 Uiso 1 1 d R . . C7 C 0.5072(3) 0.70226(15) 0.4257(2) 0.0579(11) Uani 1 1 d . . . C19 C 0.4197(4) 0.67980(18) 0.4400(3) 0.0754(13) Uani 1 1 d . . . H19A H 0.3959 0.6513 0.4069 0.091 Uiso 1 1 calc R . . C9 C 0.3666(4) 0.6990(2) 0.5027(4) 0.1019(18) Uani 1 1 d . . . H9A H 0.3052 0.6836 0.5118 0.122 Uiso 1 1 d R . . C10 C 0.4011(5) 0.7422(2) 0.5507(4) 0.1000(18) Uani 1 1 d . . . H10A H 0.3649 0.7561 0.5940 0.120 Uiso 1 1 d R . . C11 C 0.4869(5) 0.7649(2) 0.5376(3) 0.0917(16) Uani 1 1 d . . . H11A H 0.5114 0.7942 0.5719 0.110 Uiso 1 1 d R . . C12 C 0.5405(4) 0.74508(18) 0.4747(3) 0.0767(13) Uani 1 1 d . . . H12A H 0.6011 0.7611 0.4650 0.092 Uiso 1 1 d R . . C13 C 0.6891(3) 0.64932(16) 0.4161(3) 0.0649(11) Uani 1 1 d . . . C14 C 0.7260(4) 0.66175(18) 0.5074(3) 0.0789(14) Uani 1 1 d . . . H14A H 0.6897 0.6860 0.5355 0.095 Uiso 1 1 d R . . C15 C 0.8139(5) 0.6410(3) 0.5580(4) 0.1018(18) Uani 1 1 d . . . H15A H 0.8384 0.6501 0.6210 0.122 Uiso 1 1 d R . . C16 C 0.8652(5) 0.6061(3) 0.5198(5) 0.119(2) Uani 1 1 d . . . H16A H 0.9259 0.5909 0.5534 0.143 Uiso 1 1 d R . . C17 C 0.8319(5) 0.5934(2) 0.4297(5) 0.1132(19) Uani 1 1 d . . . H17A H 0.8678 0.5691 0.4015 0.136 Uiso 1 1 d R . . C18 C 0.7444(4) 0.61398(19) 0.3794(4) 0.0885(15) Uani 1 1 d . . . H18A H 0.7214 0.6036 0.3169 0.106 Uiso 1 1 d R . . C22 C 0.5000 0.5254(2) 0.2500 0.0754(19) Uani 1 2 d S . . C8 C 0.5000 0.4691(2) 0.2500 0.082(2) Uani 1 2 d S . . C21 C 0.5267(5) 0.44368(18) 0.1768(3) 0.0952(17) Uani 1 1 d . . . C20 C 0.5263(5) 0.3906(2) 0.1785(4) 0.118(2) Uani 1 1 d . . . H20A H 0.5440 0.3727 0.1307 0.141 Uiso 1 1 calc R . . C23 C 0.5000 0.3663(3) 0.2500 0.124(3) Uani 1 2 d S . . H23A H 0.5000 0.3306 0.2500 0.148 Uiso 1 2 d SR . . C24 C 0.5777(6) 0.4465(2) 0.0323(3) 0.137(3) Uani 1 1 d . . . H24A H 0.5920 0.4712 -0.0099 0.164 Uiso 1 1 d R . . H24B H 0.6367 0.4263 0.0528 0.164 Uiso 1 1 d R . . H24C H 0.5228 0.4259 0.0022 0.164 Uiso 1 1 d R . . O1 O 0.4430(3) 0.54953(10) 0.18485(17) 0.0750(9) Uani 1 1 d . . . O2 O 0.5522(3) 0.47107(13) 0.1108(2) 0.1135(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0911(4) 0.0558(3) 0.0390(3) 0.000 0.0211(2) 0.000 P1 0.0764(8) 0.0588(7) 0.0413(5) -0.0001(5) 0.0215(5) 0.0021(6) C1 0.066(3) 0.066(3) 0.041(2) -0.0086(19) 0.021(2) -0.006(2) C2 0.086(3) 0.052(3) 0.040(2) -0.0011(18) 0.018(2) 0.000(2) C3 0.113(4) 0.063(3) 0.061(3) 0.003(2) 0.024(3) -0.011(3) C4 0.125(5) 0.094(4) 0.071(3) 0.001(3) 0.041(3) -0.043(4) C5 0.092(4) 0.102(4) 0.075(3) -0.002(3) 0.032(3) -0.016(3) C6 0.090(4) 0.071(3) 0.056(3) -0.004(2) 0.023(2) -0.007(3) C7 0.084(3) 0.054(3) 0.041(2) 0.0046(18) 0.024(2) 0.005(2) C19 0.090(4) 0.079(3) 0.064(3) 0.006(2) 0.033(3) 0.004(3) C9 0.104(4) 0.131(5) 0.086(4) 0.013(4) 0.057(3) 0.014(4) C10 0.131(5) 0.115(5) 0.068(3) -0.001(3) 0.053(3) 0.037(4) C11 0.138(5) 0.092(4) 0.056(3) -0.012(3) 0.042(3) 0.021(4) C12 0.103(4) 0.079(3) 0.054(3) -0.003(2) 0.031(3) 0.003(3) C13 0.085(3) 0.059(3) 0.053(3) -0.008(2) 0.020(2) 0.001(2) C14 0.095(4) 0.074(3) 0.066(3) -0.001(2) 0.011(3) -0.009(3) C15 0.094(4) 0.121(5) 0.078(4) 0.003(4) -0.013(3) -0.008(4) C16 0.100(5) 0.136(6) 0.106(5) -0.001(4) -0.018(4) 0.026(4) C17 0.104(5) 0.105(5) 0.123(5) -0.009(4) 0.006(4) 0.034(4) C18 0.102(4) 0.086(4) 0.075(3) -0.011(3) 0.013(3) 0.012(3) C22 0.127(6) 0.055(4) 0.044(3) 0.000 0.017(4) 0.000 C8 0.145(7) 0.051(4) 0.046(3) 0.000 0.011(4) 0.000 C21 0.164(5) 0.059(3) 0.060(3) -0.009(3) 0.014(3) 0.014(3) C20 0.162(6) 0.093(5) 0.090(4) -0.022(3) 0.006(4) 0.025(4) C23 0.200(10) 0.069(6) 0.102(7) 0.000 0.029(7) 0.000 C24 0.215(7) 0.129(6) 0.072(4) -0.021(4) 0.041(4) 0.054(5) O1 0.124(3) 0.0574(19) 0.0438(15) -0.0034(14) 0.0168(16) -0.0026(17) O2 0.212(4) 0.082(2) 0.0563(19) -0.0006(18) 0.049(2) 0.041(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 O1 2.161(3) . ? Rh1 O1 2.161(3) 2_655 ? Rh1 P1 2.1763(12) . ? Rh1 P1 2.1763(12) 2_655 ? Rh1 C22 2.505(6) . ? P1 C13 1.821(5) . ? P1 C7 1.823(4) . ? P1 C1 1.844(4) . ? C1 C2 1.378(6) . ? C1 C6 1.393(6) . ? C2 C3 1.412(6) . ? C2 C2 1.496(8) 2_655 ? C3 C4 1.390(7) . ? C3 H3A 0.9599 . ? C4 C5 1.387(7) . ? C4 H4A 0.9601 . ? C5 C6 1.378(6) . ? C5 H5A 0.9599 . ? C6 H6A 0.9601 . ? C7 C19 1.382(6) . ? C7 C12 1.386(6) . ? C19 C9 1.387(6) . ? C19 H19A 0.9300 . ? C9 C10 1.394(7) . ? C9 H9A 0.9599 . ? C10 C11 1.356(7) . ? C10 H10A 0.9599 . ? C11 C12 1.400(6) . ? C11 H11A 0.9598 . ? C12 H12A 0.9602 . ? C13 C18 1.386(6) . ? C13 C14 1.389(5) . ? C14 C15 1.386(7) . ? C14 H14A 0.9602 . ? C15 C16 1.356(8) . ? C15 H15A 0.9600 . ? C16 C17 1.367(8) . ? C16 H16A 0.9600 . ? C17 C18 1.378(7) . ? C17 H17A 0.9599 . ? C18 H18A 0.9599 . ? C22 O1 1.284(4) 2_655 ? C22 O1 1.284(4) . ? C22 C8 1.512(9) . ? C8 C21 1.393(6) 2_655 ? C8 C21 1.393(6) . ? C21 O2 1.328(6) . ? C21 C20 1.425(7) . ? C20 C23 1.355(7) . ? C20 H20A 0.9300 . ? C23 C20 1.355(7) 2_655 ? C23 H23A 0.9599 . ? C24 O2 1.443(5) . ? C24 H24A 0.9602 . ? C24 H24B 0.9599 . ? C24 H24C 0.9601 . ? 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 O1 Rh1 O1 61.66(16) . 2_655 ? O1 Rh1 P1 165.23(8) . . ? O1 Rh1 P1 103.68(9) 2_655 . ? O1 Rh1 P1 103.68(9) . 2_655 ? O1 Rh1 P1 165.23(8) 2_655 2_655 ? P1 Rh1 P1 91.02(6) . 2_655 ? O1 Rh1 C22 30.83(8) . . ? O1 Rh1 C22 30.83(8) 2_655 . ? P1 Rh1 C22 134.49(3) . . ? P1 Rh1 C22 134.49(3) 2_655 . ? C13 P1 C7 103.71(18) . . ? C13 P1 C1 103.9(2) . . ? C7 P1 C1 101.82(18) . . ? C13 P1 Rh1 109.69(14) . . ? C7 P1 Rh1 117.99(15) . . ? C1 P1 Rh1 117.98(12) . . ? C2 C1 C6 119.8(4) . . ? C2 C1 P1 121.0(3) . . ? C6 C1 P1 119.0(3) . . ? C1 C2 C3 118.3(4) . . ? C1 C2 C2 124.3(3) . 2_655 ? C3 C2 C2 117.4(3) . 2_655 ? C4 C3 C2 120.8(5) . . ? C4 C3 H3A 120.0 . . ? C2 C3 H3A 119.2 . . ? C5 C4 C3 120.6(5) . . ? C5 C4 H4A 119.2 . . ? C3 C4 H4A 120.3 . . ? C6 C5 C4 118.0(5) . . ? C6 C5 H5A 121.7 . . ? C4 C5 H5A 120.3 . . ? C5 C6 C1 122.5(5) . . ? C5 C6 H6A 118.9 . . ? C1 C6 H6A 118.7 . . ? C19 C7 C12 118.5(4) . . ? C19 C7 P1 119.8(3) . . ? C12 C7 P1 121.7(3) . . ? C7 C19 C9 121.2(5) . . ? C7 C19 H19A 119.4 . . ? C9 C19 H19A 119.4 . . ? C19 C9 C10 119.4(5) . . ? C19 C9 H9A 121.0 . . ? C10 C9 H9A 119.6 . . ? C11 C10 C9 120.3(5) . . ? C11 C10 H10A 119.3 . . ? C9 C10 H10A 120.4 . . ? C10 C11 C12 120.0(5) . . ? C10 C11 H11A 120.2 . . ? C12 C11 H11A 119.8 . . ? C7 C12 C11 120.7(5) . . ? C7 C12 H12A 119.1 . . ? C11 C12 H12A 120.3 . . ? C18 C13 C14 115.8(4) . . ? C18 C13 P1 119.1(3) . . ? C14 C13 P1 125.1(4) . . ? C15 C14 C13 122.0(5) . . ? C15 C14 H14A 119.5 . . ? C13 C14 H14A 118.5 . . ? C16 C15 C14 120.3(5) . . ? C16 C15 H15A 118.8 . . ? C14 C15 H15A 120.9 . . ? C15 C16 C17 119.3(6) . . ? C15 C16 H16A 122.1 . . ? C17 C16 H16A 118.6 . . ? C16 C17 C18 120.4(6) . . ? C16 C17 H17A 120.3 . . ? C18 C17 H17A 119.2 . . ? C17 C18 C13 122.1(5) . . ? C17 C18 H18A 118.8 . . ? C13 C18 H18A 119.2 . . ? O1 C22 O1 119.3(6) 2_655 . ? O1 C22 C8 120.4(3) 2_655 . ? O1 C22 C8 120.4(3) . . ? O1 C22 Rh1 59.6(3) 2_655 . ? O1 C22 Rh1 59.6(3) . . ? C8 C22 Rh1 180.000(1) . . ? C21 C8 C21 121.4(6) 2_655 . ? C21 C8 C22 119.3(3) 2_655 . ? C21 C8 C22 119.3(3) . . ? O2 C21 C8 117.1(4) . . ? O2 C21 C20 124.7(5) . . ? C8 C21 C20 118.2(5) . . ? C23 C20 C21 119.9(6) . . ? C23 C20 H20A 120.1 . . ? C21 C20 H20A 120.1 . . ? C20 C23 C20 122.5(8) 2_655 . ? C20 C23 H23A 118.7 2_655 . ? C20 C23 H23A 118.7 . . ? O2 C24 H24A 109.1 . . ? O2 C24 H24B 108.6 . . ? H24A C24 H24B 109.5 . . ? O2 C24 H24C 110.7 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 O1 Rh1 89.5(3) . . ? C21 O2 C24 119.1(4) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 24.96 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.402 _refine_diff_density_min -0.678 _refine_diff_density_rms 0.093 data_1-sr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H42 N O4 P2 Rh' _chemical_formula_weight 885.70 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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.0849(9) _cell_length_b 13.2803(9) _cell_length_c 14.9486(11) _cell_angle_alpha 78.0370(10) _cell_angle_beta 70.5080(10) _cell_angle_gamma 87.3840(10) _cell_volume 2394.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 566(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 912 _exptl_absorpt_coefficient_mu 0.464 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 566(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21525 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_sigmaI/netI 0.0523 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 27.00 _reflns_number_total 10303 _reflns_number_gt 7546 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10303 _refine_ls_number_parameters 523 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0660 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.1490 _refine_ls_wR_factor_gt 0.1387 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.79364(2) 0.72674(2) 0.656644(16) 0.03578(10) Uani 1 1 d . . . P1 P 0.66372(7) 0.66352(7) 0.79239(6) 0.03540(19) Uani 1 1 d . . . P2 P 0.67724(7) 0.81758(6) 0.59389(6) 0.03353(19) Uani 1 1 d . . . N1 N 0.9165(3) 0.6542(3) 0.7105(3) 0.0642(10) Uani 1 1 d . . . C1 C 0.7062(3) 0.5484(3) 0.8624(2) 0.0436(8) Uani 1 1 d . . . C2 C 0.7569(3) 0.4706(3) 0.8147(3) 0.0546(10) Uani 1 1 d . . . H2A H 0.7624 0.4755 0.7503 0.065 Uiso 1 1 calc R . . C3 C 0.7989(4) 0.3872(4) 0.8604(4) 0.0743(13) Uani 1 1 d . . . H3A H 0.8326 0.3364 0.8269 0.089 Uiso 1 1 calc R . . C4 C 0.7915(4) 0.3783(4) 0.9555(4) 0.0819(15) Uani 1 1 d . . . H4A H 0.8208 0.3220 0.9862 0.098 Uiso 1 1 calc R . . C5 C 0.7419(4) 0.4511(4) 1.0039(3) 0.0721(13) Uani 1 1 d . . . H5A H 0.7365 0.4442 1.0685 0.086 Uiso 1 1 calc R . . C6 C 0.6977(3) 0.5377(3) 0.9591(3) 0.0556(10) Uani 1 1 d . . . H6A H 0.6632 0.5873 0.9939 0.067 Uiso 1 1 calc R . . C7 C 0.6063(3) 0.7411(3) 0.8855(2) 0.0383(7) Uani 1 1 d . . . C8 C 0.6585(3) 0.8330(3) 0.8771(3) 0.0525(9) Uani 1 1 d . . . H8A H 0.7202 0.8555 0.8241 0.063 Uiso 1 1 calc R . . C9 C 0.6186(4) 0.8909(3) 0.9476(3) 0.0703(13) Uani 1 1 d . . . H9A H 0.6534 0.9528 0.9414 0.084 Uiso 1 1 calc R . . C10 C 0.5286(4) 0.8585(4) 1.0263(3) 0.0763(14) Uani 1 1 d . . . H10A H 0.5036 0.8972 1.0742 0.092 Uiso 1 1 calc R . . C11 C 0.4750(3) 0.7683(3) 1.0345(3) 0.0603(11) Uani 1 1 d . . . H11A H 0.4128 0.7469 1.0873 0.072 Uiso 1 1 calc R . . C12 C 0.5137(3) 0.7101(3) 0.9646(3) 0.0500(9) Uani 1 1 d . . . H12A H 0.4773 0.6493 0.9705 0.060 Uiso 1 1 calc R . . C13 C 0.5416(3) 0.6188(3) 0.7763(2) 0.0387(7) Uani 1 1 d . . . C14 C 0.5228(3) 0.5134(3) 0.7836(3) 0.0470(8) Uani 1 1 d . . . H14A H 0.5687 0.4652 0.8038 0.056 Uiso 1 1 calc R . . C15 C 0.4370(3) 0.4805(3) 0.7613(3) 0.0606(11) Uani 1 1 d . . . H15A H 0.4266 0.4106 0.7656 0.073 Uiso 1 1 calc R . . C16 C 0.3675(3) 0.5498(4) 0.7329(3) 0.0604(11) Uani 1 1 d . . . H16A H 0.3109 0.5272 0.7169 0.073 Uiso 1 1 calc R . . C43 C 0.3819(3) 0.6543(3) 0.7281(3) 0.0516(9) Uani 1 1 d . . . H43A H 0.3334 0.7010 0.7105 0.062 Uiso 1 1 calc R . . C18 C 0.4686(3) 0.6900(3) 0.7494(2) 0.0407(8) Uani 1 1 d . . . C19 C 0.5602(3) 0.8691(3) 0.6808(2) 0.0378(7) Uani 1 1 d . . . C20 C 0.4755(3) 0.8039(3) 0.7461(2) 0.0407(7) Uani 1 1 d . . . C21 C 0.3902(3) 0.8445(3) 0.8107(3) 0.0517(9) Uani 1 1 d . . . H21A H 0.3336 0.8008 0.8538 0.062 Uiso 1 1 calc R . . C22 C 0.3866(4) 0.9471(3) 0.8129(3) 0.0628(11) Uani 1 1 d . . . H22A H 0.3291 0.9723 0.8580 0.075 Uiso 1 1 calc R . . C23 C 0.4693(3) 1.0132(3) 0.7478(3) 0.0592(10) Uani 1 1 d . . . H23A H 0.4669 1.0833 0.7476 0.071 Uiso 1 1 calc R . . C24 C 0.5559(3) 0.9733(3) 0.6826(3) 0.0466(8) Uani 1 1 d . . . H24A H 0.6121 1.0173 0.6394 0.056 Uiso 1 1 calc R . . C25 C 0.6053(3) 0.7593(3) 0.5301(2) 0.0366(7) Uani 1 1 d . . . C26 C 0.5132(3) 0.8022(3) 0.5122(3) 0.0457(8) Uani 1 1 d . . . H26A H 0.4876 0.8637 0.5309 0.055 Uiso 1 1 calc R . . C27 C 0.4594(3) 0.7533(3) 0.4664(3) 0.0545(10) Uani 1 1 d . . . H27A H 0.3979 0.7820 0.4544 0.065 Uiso 1 1 calc R . . C28 C 0.4973(3) 0.6626(4) 0.4392(3) 0.0637(11) Uani 1 1 d . . . H28A H 0.4609 0.6297 0.4090 0.076 Uiso 1 1 calc R . . C29 C 0.5885(4) 0.6198(4) 0.4559(3) 0.0669(12) Uani 1 1 d . . . H29A H 0.6135 0.5582 0.4370 0.080 Uiso 1 1 calc R . . C30 C 0.6434(3) 0.6681(3) 0.5009(3) 0.0504(9) Uani 1 1 d . . . H30A H 0.7055 0.6394 0.5116 0.060 Uiso 1 1 calc R . . C31 C 0.7409(3) 0.9364(3) 0.5086(2) 0.0384(7) Uani 1 1 d . . . C32 C 0.7073(4) 0.9833(3) 0.4318(3) 0.0610(11) Uani 1 1 d . . . H32A H 0.6559 0.9506 0.4164 0.073 Uiso 1 1 calc R . . C33 C 0.7504(4) 1.0790(4) 0.3777(4) 0.0774(14) Uani 1 1 d . . . H33A H 0.7274 1.1103 0.3263 0.093 Uiso 1 1 calc R . . C34 C 0.8261(4) 1.1277(3) 0.3989(3) 0.0707(13) Uani 1 1 d . . . H34A H 0.8534 1.1925 0.3627 0.085 Uiso 1 1 calc R . . C35 C 0.8620(4) 1.0820(3) 0.4730(3) 0.0628(11) Uani 1 1 d . . . H35A H 0.9145 1.1148 0.4869 0.075 Uiso 1 1 calc R . . C36 C 0.8195(3) 0.9858(3) 0.5277(3) 0.0485(9) Uani 1 1 d . . . H36A H 0.8445 0.9544 0.5778 0.058 Uiso 1 1 calc R . . C37 C 1.0665(3) 0.7706(3) 0.3829(2) 0.0422(8) Uani 1 1 d . . . C38 C 1.0937(4) 0.8643(3) 0.3190(3) 0.0727(14) Uani 1 1 d . . . C39 C 1.2013(6) 0.8897(5) 0.2631(4) 0.107(3) Uani 1 1 d . . . H39A H 1.2192 0.9536 0.2214 0.129 Uiso 1 1 calc R . . C40 C 1.2784(5) 0.8230(7) 0.2693(4) 0.111(3) Uani 1 1 d . . . H40A H 1.3498 0.8408 0.2307 0.133 Uiso 1 1 calc R . . C41 C 1.2567(4) 0.7316(6) 0.3288(4) 0.0892(19) Uani 1 1 d . . . H41A H 1.3127 0.6868 0.3321 0.107 Uiso 1 1 calc R . . C42 C 1.1486(3) 0.7023(4) 0.3871(3) 0.0567(10) Uani 1 1 d . . . C17 C 0.9522(3) 0.7429(3) 0.4509(3) 0.0481(9) Uani 1 1 d . . . C44 C 1.1974(7) 0.5436(6) 0.4673(4) 0.153(4) Uani 1 1 d . . . H44A H 1.1638 0.4817 0.5117 0.229 Uiso 1 1 calc R . . H44B H 1.2396 0.5767 0.4951 0.229 Uiso 1 1 calc R . . H44C H 1.2438 0.5269 0.4077 0.229 Uiso 1 1 calc R . . C45 C 1.0322(10) 1.0224(6) 0.2488(5) 0.248(8) Uani 1 1 d . . . H45A H 0.9664 1.0593 0.2538 0.373 Uiso 1 1 calc R . . H45B H 1.0640 1.0102 0.1842 0.373 Uiso 1 1 calc R . . H45C H 1.0821 1.0624 0.2629 0.373 Uiso 1 1 calc R . . C46 C 0.9304(4) 0.6736(5) 0.7907(4) 0.0867(17) Uani 1 1 d . . . H46A H 0.8917 0.7258 0.8193 0.104 Uiso 1 1 calc R . . C47 C 1.0021(5) 0.6166(7) 0.8316(5) 0.119(3) Uani 1 1 d . . . H47A H 1.0101 0.6304 0.8874 0.143 Uiso 1 1 calc R . . C48 C 1.0581(5) 0.5434(8) 0.7913(6) 0.158(4) Uani 1 1 d . . . H48A H 1.1051 0.5046 0.8187 0.189 Uiso 1 1 calc R . . C49 C 1.0463(5) 0.5250(7) 0.7083(5) 0.159(4) Uani 1 1 d . . . H49A H 1.0868 0.4744 0.6786 0.191 Uiso 1 1 calc R . . C50 C 0.9752(4) 0.5806(5) 0.6688(4) 0.098(2) Uani 1 1 d . . . H50A H 0.9676 0.5671 0.6126 0.117 Uiso 1 1 calc R . . O1 O 0.92913(19) 0.77095(19) 0.53036(17) 0.0468(6) Uani 1 1 d . . . O2 O 0.8928(3) 0.6972(5) 0.4257(3) 0.133(2) Uani 1 1 d . . . O3 O 1.1160(3) 0.6111(3) 0.4488(3) 0.0888(11) Uani 1 1 d . . . O4 O 1.0085(4) 0.9250(3) 0.3173(3) 0.135(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.03099(16) 0.04089(17) 0.03015(14) -0.00178(10) -0.00626(10) -0.00090(11) P1 0.0356(5) 0.0371(5) 0.0294(4) -0.0039(3) -0.0069(3) -0.0020(4) P2 0.0336(4) 0.0351(4) 0.0310(4) -0.0047(3) -0.0104(3) -0.0023(3) N1 0.0412(19) 0.079(3) 0.053(2) 0.0194(17) -0.0105(16) -0.0010(18) C1 0.0382(19) 0.047(2) 0.0371(17) 0.0023(15) -0.0072(15) -0.0007(16) C2 0.053(2) 0.054(2) 0.051(2) -0.0083(18) -0.0120(18) 0.0083(19) C3 0.081(3) 0.053(3) 0.078(3) -0.007(2) -0.019(3) 0.018(2) C4 0.081(4) 0.072(3) 0.071(3) 0.018(3) -0.019(3) 0.019(3) C5 0.069(3) 0.086(3) 0.043(2) 0.016(2) -0.015(2) 0.010(3) C6 0.055(2) 0.060(2) 0.042(2) 0.0005(17) -0.0094(17) 0.0024(19) C7 0.0395(18) 0.0425(18) 0.0301(15) -0.0070(13) -0.0075(14) -0.0035(15) C8 0.059(2) 0.054(2) 0.0366(18) -0.0077(16) -0.0049(17) -0.0102(19) C9 0.097(4) 0.053(2) 0.057(2) -0.019(2) -0.012(2) -0.019(2) C10 0.101(4) 0.072(3) 0.048(2) -0.027(2) -0.005(2) -0.003(3) C11 0.058(3) 0.068(3) 0.042(2) -0.0157(19) 0.0039(18) -0.004(2) C12 0.049(2) 0.052(2) 0.0450(19) -0.0123(16) -0.0070(17) -0.0086(18) C13 0.0357(18) 0.0447(19) 0.0310(15) -0.0080(13) -0.0040(13) -0.0046(15) C14 0.042(2) 0.043(2) 0.051(2) -0.0105(16) -0.0071(16) -0.0039(16) C15 0.059(3) 0.057(3) 0.061(2) -0.019(2) -0.007(2) -0.021(2) C16 0.051(2) 0.075(3) 0.060(2) -0.021(2) -0.017(2) -0.020(2) C43 0.0333(19) 0.071(3) 0.045(2) -0.0081(18) -0.0069(15) -0.0086(18) C18 0.0357(18) 0.0463(19) 0.0328(16) -0.0052(14) -0.0028(14) -0.0065(15) C19 0.0379(18) 0.0386(18) 0.0349(16) -0.0066(13) -0.0100(14) -0.0001(14) C20 0.0372(18) 0.0438(19) 0.0411(17) -0.0100(14) -0.0124(15) 0.0018(15) C21 0.040(2) 0.059(2) 0.047(2) -0.0053(17) -0.0063(16) 0.0034(18) C22 0.055(3) 0.064(3) 0.059(2) -0.018(2) -0.003(2) 0.016(2) C23 0.061(3) 0.047(2) 0.068(3) -0.021(2) -0.014(2) 0.011(2) C24 0.048(2) 0.043(2) 0.0471(19) -0.0113(16) -0.0130(16) 0.0036(16) C25 0.0359(18) 0.0399(18) 0.0311(15) -0.0029(13) -0.0088(13) -0.0074(14) C26 0.047(2) 0.046(2) 0.0465(19) -0.0068(16) -0.0213(17) 0.0003(16) C27 0.047(2) 0.069(3) 0.054(2) -0.0086(19) -0.0258(18) -0.0044(19) C28 0.055(3) 0.080(3) 0.069(3) -0.029(2) -0.028(2) -0.008(2) C29 0.061(3) 0.063(3) 0.090(3) -0.041(2) -0.028(2) 0.002(2) C30 0.043(2) 0.050(2) 0.066(2) -0.0206(18) -0.0233(18) 0.0035(17) C31 0.0378(18) 0.0368(17) 0.0361(16) -0.0032(13) -0.0084(14) -0.0022(14) C32 0.060(3) 0.064(3) 0.055(2) 0.0120(19) -0.026(2) -0.013(2) C33 0.074(3) 0.068(3) 0.072(3) 0.023(2) -0.023(3) -0.004(3) C34 0.071(3) 0.046(2) 0.072(3) 0.013(2) -0.008(2) -0.007(2) C35 0.060(3) 0.053(2) 0.067(3) -0.015(2) -0.005(2) -0.019(2) C36 0.050(2) 0.047(2) 0.0441(19) -0.0050(16) -0.0118(17) -0.0068(17) C37 0.0417(19) 0.047(2) 0.0322(16) -0.0098(14) -0.0027(14) -0.0086(16) C38 0.089(3) 0.054(3) 0.046(2) -0.0091(19) 0.016(2) -0.006(2) C39 0.131(6) 0.073(4) 0.067(3) -0.027(3) 0.047(4) -0.054(4) C40 0.088(5) 0.160(7) 0.064(3) -0.062(4) 0.034(3) -0.067(5) C41 0.045(3) 0.167(6) 0.070(3) -0.060(4) -0.018(2) 0.017(3) C42 0.042(2) 0.078(3) 0.053(2) -0.025(2) -0.0127(18) 0.007(2) C17 0.037(2) 0.062(2) 0.0416(19) -0.0031(17) -0.0121(16) -0.0016(17) C44 0.200(8) 0.166(7) 0.076(4) -0.026(4) -0.039(5) 0.135(7) C45 0.388(16) 0.121(6) 0.082(5) 0.048(4) 0.066(7) 0.131(9) C46 0.059(3) 0.106(4) 0.085(4) 0.024(3) -0.033(3) -0.020(3) C47 0.067(4) 0.165(7) 0.112(5) 0.037(5) -0.051(4) -0.004(4) C48 0.053(4) 0.237(11) 0.121(6) 0.069(6) -0.015(4) 0.035(5) C49 0.080(4) 0.217(9) 0.093(5) 0.060(5) 0.021(4) 0.086(5) C50 0.058(3) 0.128(5) 0.063(3) 0.023(3) 0.006(2) 0.043(3) O1 0.0347(13) 0.0557(15) 0.0401(13) -0.0089(11) 0.0007(10) -0.0057(11) O2 0.058(2) 0.269(6) 0.076(2) -0.071(3) 0.0035(18) -0.070(3) O3 0.094(3) 0.075(2) 0.079(2) -0.0055(19) -0.016(2) 0.037(2) O4 0.176(4) 0.091(3) 0.062(2) 0.0251(19) 0.029(2) 0.068(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 O1 2.110(2) . ? Rh1 N1 2.136(3) . ? Rh1 P1 2.1987(8) . ? Rh1 P2 2.2298(9) . ? P1 C13 1.836(3) . ? P1 C7 1.840(3) . ? P1 C1 1.841(4) . ? P2 C25 1.836(3) . ? P2 C31 1.840(3) . ? P2 C19 1.857(3) . ? N1 C50 1.342(7) . ? N1 C46 1.346(6) . ? C1 C6 1.390(5) . ? C1 C2 1.393(5) . ? C2 C3 1.370(6) . ? C3 C4 1.372(7) . ? C4 C5 1.342(7) . ? C5 C6 1.409(6) . ? C7 C12 1.387(5) . ? C7 C8 1.389(5) . ? C8 C9 1.381(5) . ? C9 C10 1.367(6) . ? C10 C11 1.378(6) . ? C11 C12 1.376(5) . ? C13 C14 1.407(5) . ? C13 C18 1.409(5) . ? C14 C15 1.386(5) . ? C15 C16 1.368(6) . ? C16 C43 1.393(6) . ? C43 C18 1.401(5) . ? C18 C20 1.509(5) . ? C19 C24 1.388(5) . ? C19 C20 1.394(5) . ? C20 C21 1.382(5) . ? C21 C22 1.369(6) . ? C22 C23 1.385(6) . ? C23 C24 1.392(5) . ? C25 C30 1.388(5) . ? C25 C26 1.392(5) . ? C26 C27 1.390(5) . ? C27 C28 1.370(6) . ? C28 C29 1.375(6) . ? C29 C30 1.386(5) . ? C31 C36 1.380(5) . ? C31 C32 1.384(5) . ? C32 C33 1.387(6) . ? C33 C34 1.361(7) . ? C34 C35 1.364(6) . ? C35 C36 1.391(5) . ? C37 C38 1.381(5) . ? C37 C42 1.384(5) . ? C37 C17 1.513(5) . ? C38 O4 1.350(6) . ? C38 C39 1.392(7) . ? C39 C40 1.325(10) . ? C40 C41 1.327(9) . ? C41 C42 1.414(7) . ? C42 O3 1.349(6) . ? C17 O2 1.204(5) . ? C17 O1 1.254(4) . ? C44 O3 1.422(6) . ? C45 O4 1.447(7) . ? C46 C47 1.398(7) . ? C47 C48 1.314(12) . ? C48 C49 1.370(12) . ? C49 C50 1.373(7) . ? 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 O1 Rh1 N1 81.48(11) . . ? O1 Rh1 P1 172.87(7) . . ? N1 Rh1 P1 92.32(9) . . ? O1 Rh1 P2 94.22(7) . . ? N1 Rh1 P2 173.77(10) . . ? P1 Rh1 P2 92.23(3) . . ? C13 P1 C7 102.05(15) . . ? C13 P1 C1 103.55(16) . . ? C7 P1 C1 101.58(15) . . ? C13 P1 Rh1 114.62(10) . . ? C7 P1 Rh1 120.90(11) . . ? C1 P1 Rh1 112.00(11) . . ? C25 P2 C31 104.75(15) . . ? C25 P2 C19 99.57(15) . . ? C31 P2 C19 101.48(15) . . ? C25 P2 Rh1 120.70(11) . . ? C31 P2 Rh1 111.86(11) . . ? C19 P2 Rh1 116.05(10) . . ? C50 N1 C46 118.7(4) . . ? C50 N1 Rh1 119.2(4) . . ? C46 N1 Rh1 121.8(4) . . ? C6 C1 C2 117.7(3) . . ? C6 C1 P1 123.5(3) . . ? C2 C1 P1 118.7(3) . . ? C3 C2 C1 121.7(4) . . ? C2 C3 C4 120.2(4) . . ? C5 C4 C3 119.7(4) . . ? C4 C5 C6 121.5(4) . . ? C1 C6 C5 119.3(4) . . ? C12 C7 C8 118.8(3) . . ? C12 C7 P1 122.3(3) . . ? C8 C7 P1 118.9(3) . . ? C9 C8 C7 119.8(4) . . ? C10 C9 C8 120.8(4) . . ? C9 C10 C11 119.9(4) . . ? C12 C11 C10 119.9(4) . . ? C11 C12 C7 120.8(4) . . ? C14 C13 C18 118.6(3) . . ? C14 C13 P1 120.8(3) . . ? C18 C13 P1 120.5(3) . . ? C15 C14 C13 120.8(4) . . ? C16 C15 C14 120.7(4) . . ? C15 C16 C43 119.8(4) . . ? C16 C43 C18 120.9(4) . . ? C43 C18 C13 119.2(3) . . ? C43 C18 C20 117.4(3) . . ? C13 C18 C20 123.3(3) . . ? C24 C19 C20 118.7(3) . . ? C24 C19 P2 120.5(3) . . ? C20 C19 P2 120.8(3) . . ? C21 C20 C19 119.4(3) . . ? C21 C20 C18 116.6(3) . . ? C19 C20 C18 124.0(3) . . ? C22 C21 C20 121.8(4) . . ? C21 C22 C23 119.6(4) . . ? C22 C23 C24 119.2(4) . . ? C19 C24 C23 121.3(4) . . ? C30 C25 C26 119.4(3) . . ? C30 C25 P2 118.3(3) . . ? C26 C25 P2 122.3(3) . . ? C27 C26 C25 120.2(4) . . ? C28 C27 C26 119.7(4) . . ? C27 C28 C29 120.7(4) . . ? C28 C29 C30 120.2(4) . . ? C29 C30 C25 119.8(4) . . ? C36 C31 C32 118.5(3) . . ? C36 C31 P2 118.0(3) . . ? C32 C31 P2 123.3(3) . . ? C31 C32 C33 119.9(4) . . ? C34 C33 C32 120.8(4) . . ? C33 C34 C35 120.2(4) . . ? C34 C35 C36 119.5(4) . . ? C31 C36 C35 121.1(4) . . ? C38 C37 C42 118.1(4) . . ? C38 C37 C17 122.4(4) . . ? C42 C37 C17 119.4(3) . . ? O4 C38 C37 114.3(4) . . ? O4 C38 C39 125.3(5) . . ? C37 C38 C39 120.4(5) . . ? C40 C39 C38 120.1(6) . . ? C39 C40 C41 122.0(5) . . ? C40 C41 C42 120.0(6) . . ? O3 C42 C37 115.0(3) . . ? O3 C42 C41 125.7(5) . . ? C37 C42 C41 119.3(5) . . ? O2 C17 O1 126.2(4) . . ? O2 C17 C37 119.0(3) . . ? O1 C17 C37 114.8(3) . . ? N1 C46 C47 121.0(6) . . ? C48 C47 C46 120.1(7) . . ? C47 C48 C49 119.2(7) . . ? C48 C49 C50 120.6(8) . . ? N1 C50 C49 120.4(7) . . ? C17 O1 Rh1 128.4(2) . . ? C42 O3 C44 117.7(5) . . ? C38 O4 C45 116.4(6) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.472 _refine_diff_density_min -0.596 _refine_diff_density_rms 0.127 data_1-sr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C100 H84 N2 O8 P4 Rh2' _chemical_formula_weight 1771.39 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' 'N' 'N' 0.0061 0.0033 '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' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P2(1)/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 21.6627(17) _cell_length_b 17.5320(14) _cell_length_c 25.769(2) _cell_angle_alpha 90.00 _cell_angle_beta 98.035(2) _cell_angle_gamma 90.00 _cell_volume 9690.8(13) _cell_formula_units_Z 4 _cell_measurement_temperature 536(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 1.15 _cell_measurement_theta_max 23.28 _exptl_crystal_description 'brick' _exptl_crystal_colour 'red-brown' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3648 _exptl_absorpt_coefficient_mu 0.459 _exptl_absorpt_correction_type 'numerical' _exptl_absorpt_correction_T_min 0.8355 _exptl_absorpt_correction_T_max 0.9126 _exptl_absorpt_process_details 'Sheldrick, G. M. (2008). SADABS. University of G\"ottingen, Germany.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 536(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SAMRT CCD 1K diffractometer' _diffrn_measurement_method '/w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 62598 _diffrn_reflns_av_R_equivalents 0.0528 _diffrn_reflns_av_sigmaI/netI 0.0443 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.15 _diffrn_reflns_theta_max 23.28 _reflns_number_total 13914 _reflns_number_gt 10862 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.2247P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13914 _refine_ls_number_parameters 1045 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0519 _refine_ls_R_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.1283 _refine_ls_wR_factor_gt 0.1223 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.334425(13) 0.565058(15) 0.217847(10) 0.03383(11) Uani 1 1 d . . . Rh2 Rh 0.845031(14) 0.548000(16) 0.209714(11) 0.03963(11) Uani 1 1 d . . . P1 P 0.26789(4) 0.65815(5) 0.22664(3) 0.0354(2) Uani 1 1 d . . . P2 P 0.29063(4) 0.54363(5) 0.13736(3) 0.0353(2) Uani 1 1 d . . . P3 P 0.78676(5) 0.64504(5) 0.22731(4) 0.0412(2) Uani 1 1 d . . . P4 P 0.79128(4) 0.53157(5) 0.13229(3) 0.0357(2) Uani 1 1 d . . . N1 N 0.39471(14) 0.46762(16) 0.22088(11) 0.0413(7) Uani 1 1 d . . . N2 N 0.89464(16) 0.44301(19) 0.20562(13) 0.0510(8) Uani 1 1 d . . . C1 C 0.18581(17) 0.64573(19) 0.19596(14) 0.0396(9) Uani 1 1 d . . . C2 C 0.16937(17) 0.6500(2) 0.14149(14) 0.0426(9) Uani 1 1 d . . . C3 C 0.1072(2) 0.6393(3) 0.12056(17) 0.0609(12) Uani 1 1 d . . . H3A H 0.0959 0.6420 0.0844 0.073 Uiso 1 1 calc R . . C4 C 0.0621(2) 0.6248(3) 0.15170(19) 0.0710(13) Uani 1 1 d . . . H4A H 0.0208 0.6181 0.1369 0.085 Uiso 1 1 calc R . . C5 C 0.0787(2) 0.6204(3) 0.20532(18) 0.0698(13) Uani 1 1 d . . . H5A H 0.0486 0.6102 0.2268 0.084 Uiso 1 1 calc R . . C6 C 0.13942(19) 0.6309(2) 0.22688(16) 0.0520(10) Uani 1 1 d . . . H6A H 0.1500 0.6282 0.2631 0.062 Uiso 1 1 calc R . . C7 C 0.28573(17) 0.75472(19) 0.20651(13) 0.0396(9) Uani 1 1 d . . . C8 C 0.2408(2) 0.8110(2) 0.19769(15) 0.0497(10) Uani 1 1 d . . . H8A H 0.1994 0.7994 0.1999 0.060 Uiso 1 1 calc R . . C9 C 0.2573(2) 0.8851(2) 0.18550(17) 0.0648(12) Uani 1 1 d . . . H9A H 0.2270 0.9230 0.1803 0.078 Uiso 1 1 calc R . . C10 C 0.3177(3) 0.9020(3) 0.18116(19) 0.0723(14) Uani 1 1 d . . . H10A H 0.3288 0.9514 0.1732 0.087 Uiso 1 1 calc R . . C11 C 0.3626(2) 0.8452(3) 0.18874(18) 0.0699(13) Uani 1 1 d . . . H11A H 0.4038 0.8566 0.1854 0.084 Uiso 1 1 calc R . . C12 C 0.34662(19) 0.7722(2) 0.20117(15) 0.0522(10) Uani 1 1 d . . . H12A H 0.3770 0.7344 0.2060 0.063 Uiso 1 1 calc R . . C13 C 0.25728(16) 0.6704(2) 0.29574(13) 0.0386(8) Uani 1 1 d . . . C14 C 0.25198(18) 0.7398(2) 0.31957(15) 0.0507(10) Uani 1 1 d . . . H14A H 0.2559 0.7845 0.3009 0.061 Uiso 1 1 calc R . . C15 C 0.2409(2) 0.7439(3) 0.37110(16) 0.0663(13) Uani 1 1 d . . . H15A H 0.2379 0.7912 0.3869 0.080 Uiso 1 1 calc R . . C16 C 0.2345(2) 0.6792(3) 0.39866(17) 0.0732(14) Uani 1 1 d . . . H16A H 0.2256 0.6821 0.4329 0.088 Uiso 1 1 calc R . . C17 C 0.2410(2) 0.6092(3) 0.37603(16) 0.0660(12) Uani 1 1 d . . . H17A H 0.2371 0.5648 0.3950 0.079 Uiso 1 1 calc R . . C18 C 0.25317(18) 0.6054(2) 0.32515(14) 0.0514(10) Uani 1 1 d . . . H18A H 0.2588 0.5580 0.3103 0.062 Uiso 1 1 calc R . . C19 C 0.26700(17) 0.6283(2) 0.09698(13) 0.0387(9) Uani 1 1 d . . . C20 C 0.21395(18) 0.6712(2) 0.10466(13) 0.0428(9) Uani 1 1 d . . . C21 C 0.1999(2) 0.7367(2) 0.07480(15) 0.0578(11) Uani 1 1 d . . . H21A H 0.1646 0.7647 0.0796 0.069 Uiso 1 1 calc R . . C22 C 0.2365(2) 0.7615(3) 0.03833(18) 0.0748(14) Uani 1 1 d . . . H22A H 0.2268 0.8063 0.0196 0.090 Uiso 1 1 calc R . . C23 C 0.2874(2) 0.7186(3) 0.03028(17) 0.0710(13) Uani 1 1 d . . . H23A H 0.3117 0.7335 0.0051 0.085 Uiso 1 1 calc R . . C24 C 0.3025(2) 0.6535(2) 0.05955(15) 0.0551(11) Uani 1 1 d . . . H24A H 0.3375 0.6258 0.0540 0.066 Uiso 1 1 calc R . . C25 C 0.21963(16) 0.48542(19) 0.12563(13) 0.0389(9) Uani 1 1 d . . . C26 C 0.20108(19) 0.4470(2) 0.16790(15) 0.0483(10) Uani 1 1 d . . . H26A H 0.2246 0.4511 0.2008 0.058 Uiso 1 1 calc R . . C27 C 0.1475(2) 0.4026(2) 0.16125(18) 0.0625(12) Uani 1 1 d . . . H27A H 0.1360 0.3760 0.1897 0.075 Uiso 1 1 calc R . . C28 C 0.1117(2) 0.3975(3) 0.1139(2) 0.0671(12) Uani 1 1 d . . . H28A H 0.0754 0.3686 0.1099 0.080 Uiso 1 1 calc R . . C29 C 0.1297(2) 0.4359(3) 0.07139(19) 0.0640(12) Uani 1 1 d . . . H29A H 0.1056 0.4320 0.0387 0.077 Uiso 1 1 calc R . . C30 C 0.18282(18) 0.4797(2) 0.07710(14) 0.0494(10) Uani 1 1 d . . . H30A H 0.1942 0.5055 0.0484 0.059 Uiso 1 1 calc R . . C31 C 0.34538(17) 0.4968(2) 0.09811(13) 0.0403(9) Uani 1 1 d . . . C32 C 0.3294(2) 0.4393(2) 0.06289(15) 0.0520(10) Uani 1 1 d . . . H32A H 0.2892 0.4194 0.0586 0.062 Uiso 1 1 calc R . . C33 C 0.3738(2) 0.4105(3) 0.03329(17) 0.0678(13) Uani 1 1 d . . . H33A H 0.3627 0.3718 0.0091 0.081 Uiso 1 1 calc R . . C34 C 0.4329(3) 0.4388(3) 0.03964(18) 0.0734(14) Uani 1 1 d . . . H34A H 0.4617 0.4203 0.0192 0.088 Uiso 1 1 calc R . . C35 C 0.4498(2) 0.4942(3) 0.07598(17) 0.0649(12) Uani 1 1 d . . . H35A H 0.4905 0.5123 0.0813 0.078 Uiso 1 1 calc R . . C36 C 0.40616(19) 0.5234(2) 0.10475(15) 0.0502(10) Uani 1 1 d . . . H36A H 0.4178 0.5617 0.1291 0.060 Uiso 1 1 calc R . . C38 C 0.5128(2) 0.6621(3) 0.37991(16) 0.0638(12) Uani 1 1 d . . . C39 C 0.5267(2) 0.6912(3) 0.43037(17) 0.0763(14) Uani 1 1 d . . . H39A H 0.5680 0.6951 0.4458 0.092 Uiso 1 1 calc R . . C40 C 0.4796(2) 0.7143(2) 0.45779(15) 0.0618(12) Uani 1 1 d . . . C41 C 0.4193(2) 0.7084(3) 0.43595(15) 0.0650(12) Uani 1 1 d . . . H41A H 0.3874 0.7234 0.4544 0.078 Uiso 1 1 calc R . . C42 C 0.4060(2) 0.6798(2) 0.38593(16) 0.0594(11) Uani 1 1 d . . . H42A H 0.3644 0.6753 0.3714 0.071 Uiso 1 1 calc R . . C44 C 0.6194(3) 0.6347(7) 0.3783(2) 0.216(6) Uani 1 1 d . . . H44A H 0.6465 0.6150 0.3550 0.324 Uiso 1 1 calc R . . H44B H 0.6218 0.6028 0.4088 0.324 Uiso 1 1 calc R . . H44C H 0.6319 0.6856 0.3886 0.324 Uiso 1 1 calc R . . C45 C 0.4538(3) 0.7617(4) 0.5395(2) 0.110(2) Uani 1 1 d . . . H45A H 0.4735 0.7805 0.5727 0.165 Uiso 1 1 calc R . . H45B H 0.4296 0.7172 0.5448 0.165 Uiso 1 1 calc R . . H45C H 0.4269 0.8004 0.5224 0.165 Uiso 1 1 calc R . . C46 C 0.3723(2) 0.3962(2) 0.21543(17) 0.0588(11) Uani 1 1 d . . . H46A H 0.3295 0.3891 0.2074 0.071 Uiso 1 1 calc R . . C47 C 0.4107(3) 0.3329(2) 0.2213(2) 0.0807(15) Uani 1 1 d . . . H47A H 0.3936 0.2842 0.2183 0.097 Uiso 1 1 calc R . . C48 C 0.4736(3) 0.3422(3) 0.2315(2) 0.0877(17) Uani 1 1 d . . . H48A H 0.5001 0.3002 0.2351 0.105 Uiso 1 1 calc R . . C49 C 0.4969(2) 0.4149(3) 0.23641(19) 0.0719(14) Uani 1 1 d . . . H49A H 0.5397 0.4229 0.2428 0.086 Uiso 1 1 calc R . . C50 C 0.45678(18) 0.4755(2) 0.23189(15) 0.0524(10) Uani 1 1 d . . . H50A H 0.4733 0.5244 0.2367 0.063 Uiso 1 1 calc R . . C51 C 0.70293(17) 0.63150(19) 0.20584(14) 0.0419(9) Uani 1 1 d . . . C52 C 0.67723(18) 0.6370(2) 0.15285(14) 0.0437(9) Uani 1 1 d . . . C53 C 0.6138(2) 0.6241(3) 0.13867(17) 0.0612(11) Uani 1 1 d . . . H53A H 0.5968 0.6273 0.1035 0.073 Uiso 1 1 calc R . . C54 C 0.5754(2) 0.6065(3) 0.17565(19) 0.0712(13) Uani 1 1 d . . . H54A H 0.5329 0.5987 0.1656 0.085 Uiso 1 1 calc R . . C55 C 0.6007(2) 0.6008(3) 0.22728(18) 0.0700(13) Uani 1 1 d . . . H55A H 0.5754 0.5891 0.2525 0.084 Uiso 1 1 calc R . . C56 C 0.6636(2) 0.6124(2) 0.24194(15) 0.0566(11) Uani 1 1 d . . . H56A H 0.6802 0.6073 0.2771 0.068 Uiso 1 1 calc R . . C57 C 0.7988(2) 0.7423(2) 0.20467(13) 0.0474(10) Uani 1 1 d . . . C58 C 0.7531(2) 0.7977(2) 0.20367(16) 0.0642(12) Uani 1 1 d . . . H58A H 0.7147 0.7857 0.2138 0.077 Uiso 1 1 calc R . . C59 C 0.7647(3) 0.8715(3) 0.1874(2) 0.0925(18) Uani 1 1 d . . . H59A H 0.7340 0.9087 0.1868 0.111 Uiso 1 1 calc R . . C60 C 0.8209(4) 0.8893(3) 0.1721(2) 0.104(2) Uani 1 1 d . . . H60A H 0.8287 0.9388 0.1618 0.125 Uiso 1 1 calc R . . C61 C 0.8653(3) 0.8344(3) 0.1721(2) 0.0943(18) Uani 1 1 d . . . H61A H 0.9031 0.8463 0.1608 0.113 Uiso 1 1 calc R . . C62 C 0.8551(2) 0.7611(3) 0.18878(17) 0.0665(12) Uani 1 1 d . . . H62A H 0.8862 0.7245 0.1893 0.080 Uiso 1 1 calc R . . C63 C 0.7892(2) 0.6554(2) 0.29852(14) 0.0511(10) Uani 1 1 d . . . C64 C 0.7832(2) 0.7234(2) 0.32364(16) 0.0702(14) Uani 1 1 d . . . H64A H 0.7795 0.7685 0.3045 0.084 Uiso 1 1 calc R . . C65 C 0.7826(3) 0.7254(3) 0.37700(17) 0.0897(17) Uani 1 1 d . . . H65A H 0.7790 0.7720 0.3936 0.108 Uiso 1 1 calc R . . C66 C 0.7873(3) 0.6599(3) 0.40559(18) 0.0932(18) Uani 1 1 d . . . H66A H 0.7872 0.6619 0.4416 0.112 Uiso 1 1 calc R . . C67 C 0.7923(3) 0.5911(3) 0.38163(17) 0.0829(16) Uani 1 1 d . . . H67A H 0.7949 0.5463 0.4011 0.099 Uiso 1 1 calc R . . C68 C 0.7935(2) 0.5889(2) 0.32882(15) 0.0686(13) Uani 1 1 d . . . H68A H 0.7972 0.5420 0.3126 0.082 Uiso 1 1 calc R . . C69 C 0.76347(16) 0.61727(19) 0.09525(12) 0.0367(8) Uani 1 1 d . . . C70 C 0.71424(17) 0.6598(2) 0.11016(13) 0.0404(9) Uani 1 1 d . . . C71 C 0.6954(2) 0.7267(2) 0.08295(15) 0.0529(10) Uani 1 1 d . . . H71A H 0.6628 0.7551 0.0930 0.064 Uiso 1 1 calc R . . C72 C 0.7238(2) 0.7514(2) 0.04197(16) 0.0639(12) Uani 1 1 d . . . H72A H 0.7107 0.7961 0.0245 0.077 Uiso 1 1 calc R . . C73 C 0.7719(2) 0.7099(3) 0.02660(16) 0.0632(12) Uani 1 1 d . . . H73A H 0.7915 0.7265 -0.0013 0.076 Uiso 1 1 calc R . . C74 C 0.79129(18) 0.6429(2) 0.05294(14) 0.0495(10) Uani 1 1 d . . . H74A H 0.8235 0.6146 0.0420 0.059 Uiso 1 1 calc R . . C75 C 0.71970(16) 0.4740(2) 0.12414(14) 0.0400(9) Uani 1 1 d . . . C76 C 0.69993(18) 0.4419(2) 0.16856(16) 0.0486(10) Uani 1 1 d . . . H76A H 0.7236 0.4482 0.2013 0.058 Uiso 1 1 calc R . . C77 C 0.6450(2) 0.4005(3) 0.1637(2) 0.0657(12) Uani 1 1 d . . . H77A H 0.6321 0.3794 0.1935 0.079 Uiso 1 1 calc R . . C78 C 0.6101(2) 0.3903(3) 0.1174(3) 0.0811(15) Uani 1 1 d . . . H78A H 0.5735 0.3620 0.1150 0.097 Uiso 1 1 calc R . . C79 C 0.6287(2) 0.4223(3) 0.0723(2) 0.0769(15) Uani 1 1 d . . . H79A H 0.6044 0.4156 0.0399 0.092 Uiso 1 1 calc R . . C80 C 0.68344(19) 0.4638(2) 0.07602(16) 0.0558(11) Uani 1 1 d . . . H80A H 0.6959 0.4851 0.0461 0.067 Uiso 1 1 calc R . . C81 C 0.84252(17) 0.4856(2) 0.09017(13) 0.0413(9) Uani 1 1 d . . . C82 C 0.8297(2) 0.4178(2) 0.06411(15) 0.0530(10) Uani 1 1 d . . . H82A H 0.7908 0.3951 0.0635 0.064 Uiso 1 1 calc R . . C83 C 0.8749(3) 0.3830(3) 0.03868(17) 0.0736(14) Uani 1 1 d . . . H83A H 0.8660 0.3372 0.0210 0.088 Uiso 1 1 calc R . . C84 C 0.9326(3) 0.4159(3) 0.03960(19) 0.0802(16) Uani 1 1 d . . . H84A H 0.9626 0.3920 0.0228 0.096 Uiso 1 1 calc R . . C85 C 0.9462(2) 0.4832(3) 0.06488(18) 0.0708(13) Uani 1 1 d . . . H85A H 0.9849 0.5061 0.0649 0.085 Uiso 1 1 calc R . . C86 C 0.90106(19) 0.5171(2) 0.09073(15) 0.0548(11) Uani 1 1 d . . . H86A H 0.9106 0.5624 0.1089 0.066 Uiso 1 1 calc R . . C87 C 0.9975(2) 0.5900(3) 0.33607(16) 0.0637(12) Uani 1 1 d . . . C88 C 1.0318(2) 0.6445(3) 0.36734(19) 0.0702(13) Uani 1 1 d . . . C89 C 1.0774(2) 0.6208(3) 0.4074(2) 0.0838(15) Uani 1 1 d . . . H89A H 1.0992 0.6568 0.4292 0.101 Uiso 1 1 calc R . . C90 C 1.0909(2) 0.5440(3) 0.4152(2) 0.0799(15) Uani 1 1 d . . . C91 C 1.0580(3) 0.4901(3) 0.38499(19) 0.0855(15) Uani 1 1 d . . . H91A H 1.0663 0.4384 0.3904 0.103 Uiso 1 1 calc R . . C92 C 1.0120(2) 0.5144(3) 0.34612(18) 0.0766(14) Uani 1 1 d . . . H92A H 0.9895 0.4776 0.3254 0.092 Uiso 1 1 calc R . . C93 C 0.9466(2) 0.6098(3) 0.29039(17) 0.0587(11) Uani 1 1 d . . . C94 C 1.0515(3) 0.7728(4) 0.3944(3) 0.135(3) Uani 1 1 d . . . H94A H 1.0369 0.8231 0.3845 0.203 Uiso 1 1 calc R . . H94B H 1.0952 0.7691 0.3917 0.203 Uiso 1 1 calc R . . H94C H 1.0450 0.7627 0.4298 0.203 Uiso 1 1 calc R . . C95 C 1.1521(4) 0.4480(4) 0.4671(3) 0.155(3) Uani 1 1 d . . . H95A H 1.1857 0.4436 0.4955 0.233 Uiso 1 1 calc R . . H95B H 1.1636 0.4233 0.4366 0.233 Uiso 1 1 calc R . . H95C H 1.1155 0.4241 0.4767 0.233 Uiso 1 1 calc R . . C96 C 0.8655(2) 0.3767(3) 0.20649(19) 0.0721(13) Uani 1 1 d . . . H96A H 0.8223 0.3770 0.2043 0.087 Uiso 1 1 calc R . . C97 C 0.8952(4) 0.3081(3) 0.2104(3) 0.108(2) Uani 1 1 d . . . H97A H 0.8726 0.2631 0.2104 0.130 Uiso 1 1 calc R . . C98 C 0.9565(4) 0.3065(4) 0.2142(2) 0.110(2) Uani 1 1 d . . . H98A H 0.9774 0.2601 0.2183 0.132 Uiso 1 1 calc R . . C99 C 0.9893(3) 0.3727(5) 0.2121(2) 0.101(2) Uani 1 1 d . . . H99A H 1.0324 0.3726 0.2135 0.121 Uiso 1 1 calc R . . C100 C 0.9553(2) 0.4398(3) 0.2079(2) 0.0799(15) Uani 1 1 d . . . H10B H 0.9769 0.4854 0.2065 0.096 Uiso 1 1 calc R . . C101 C 0.45056(18) 0.6576(2) 0.35637(14) 0.0486(10) Uani 1 1 d . . . C107 C 0.43081(19) 0.6316(2) 0.30030(15) 0.0470(10) Uani 1 1 d . . . O1 O 0.90841(15) 0.55718(17) 0.27863(11) 0.0731(10) Uani 1 1 d . . . O2 O 0.94766(19) 0.6688(2) 0.26758(17) 0.1241(17) Uani 1 1 d . . . O3 O 1.01728(19) 0.7171(2) 0.35954(16) 0.1086(13) Uani 1 1 d . . . O4 O 1.13935(18) 0.5284(3) 0.45558(15) 0.1122(14) Uani 1 1 d . . . O5 O 0.38139(12) 0.58991(14) 0.29374(9) 0.0455(6) Uani 1 1 d . . . O6 O 0.46051(14) 0.65288(16) 0.26507(11) 0.0603(8) Uani 1 1 d . . . O7 O 0.55685(15) 0.6357(3) 0.35209(12) 0.1055(14) Uani 1 1 d . . . O8 O 0.50047(16) 0.7425(2) 0.50749(12) 0.0892(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.04090(19) 0.02883(17) 0.03118(16) -0.00210(11) 0.00300(12) -0.00084(12) Rh2 0.0439(2) 0.03634(18) 0.03639(18) -0.00068(12) -0.00220(13) -0.00264(13) P1 0.0439(6) 0.0293(5) 0.0331(5) -0.0035(4) 0.0057(4) -0.0014(4) P2 0.0434(6) 0.0313(5) 0.0311(5) -0.0013(4) 0.0049(4) -0.0015(4) P3 0.0597(7) 0.0307(5) 0.0330(5) -0.0032(4) 0.0052(4) -0.0045(5) P4 0.0398(5) 0.0344(5) 0.0328(5) -0.0024(4) 0.0047(4) 0.0008(4) N1 0.048(2) 0.0319(17) 0.0437(17) -0.0048(13) 0.0047(14) 0.0021(15) N2 0.048(2) 0.051(2) 0.053(2) 0.0058(16) 0.0053(16) 0.0103(17) C1 0.048(2) 0.0288(19) 0.043(2) -0.0020(16) 0.0106(17) 0.0018(17) C2 0.047(2) 0.037(2) 0.044(2) -0.0032(17) 0.0048(18) 0.0047(17) C3 0.056(3) 0.074(3) 0.050(2) -0.008(2) -0.003(2) 0.005(2) C4 0.043(3) 0.095(4) 0.074(3) -0.009(3) 0.004(2) -0.002(2) C5 0.056(3) 0.091(4) 0.066(3) -0.007(3) 0.020(2) -0.016(3) C6 0.055(3) 0.053(3) 0.049(2) -0.0079(19) 0.009(2) -0.005(2) C7 0.052(2) 0.0285(19) 0.038(2) -0.0039(15) 0.0044(17) 0.0010(17) C8 0.057(3) 0.033(2) 0.058(2) -0.0043(18) 0.007(2) -0.0020(19) C9 0.088(4) 0.034(2) 0.070(3) 0.004(2) 0.004(3) 0.009(2) C10 0.087(4) 0.044(3) 0.087(4) 0.011(2) 0.016(3) -0.014(3) C11 0.067(3) 0.058(3) 0.087(3) 0.015(3) 0.018(3) -0.013(3) C12 0.055(3) 0.038(2) 0.065(3) 0.0072(19) 0.014(2) -0.0040(19) C13 0.039(2) 0.039(2) 0.0379(19) -0.0057(17) 0.0065(16) -0.0008(17) C14 0.060(3) 0.044(2) 0.047(2) -0.0095(18) 0.0052(19) 0.004(2) C15 0.080(3) 0.070(3) 0.049(3) -0.026(2) 0.009(2) 0.008(3) C16 0.081(3) 0.102(4) 0.039(2) -0.018(3) 0.018(2) -0.011(3) C17 0.079(3) 0.074(3) 0.046(2) 0.003(2) 0.013(2) -0.014(3) C18 0.063(3) 0.048(2) 0.045(2) -0.0030(19) 0.0128(19) -0.008(2) C19 0.049(2) 0.035(2) 0.0307(18) 0.0024(15) 0.0007(16) -0.0013(17) C20 0.052(2) 0.037(2) 0.036(2) -0.0015(16) -0.0033(17) -0.0028(18) C21 0.069(3) 0.050(3) 0.053(3) 0.011(2) 0.007(2) 0.013(2) C22 0.098(4) 0.059(3) 0.066(3) 0.031(2) 0.008(3) 0.014(3) C23 0.087(4) 0.069(3) 0.061(3) 0.030(2) 0.023(3) 0.003(3) C24 0.064(3) 0.053(3) 0.050(2) 0.011(2) 0.015(2) 0.003(2) C25 0.044(2) 0.031(2) 0.042(2) -0.0019(16) 0.0050(17) 0.0000(16) C26 0.052(2) 0.047(2) 0.045(2) 0.0079(18) 0.0031(19) -0.0042(19) C27 0.060(3) 0.055(3) 0.073(3) 0.013(2) 0.011(2) -0.010(2) C28 0.057(3) 0.058(3) 0.085(4) -0.006(3) 0.006(3) -0.015(2) C29 0.053(3) 0.065(3) 0.069(3) -0.017(2) -0.011(2) -0.003(2) C30 0.054(3) 0.052(2) 0.041(2) -0.0031(18) 0.0014(19) -0.003(2) C31 0.048(2) 0.041(2) 0.0324(19) 0.0012(16) 0.0060(16) 0.0062(18) C32 0.066(3) 0.046(2) 0.043(2) -0.0069(18) 0.004(2) 0.007(2) C33 0.083(4) 0.067(3) 0.052(3) -0.017(2) 0.007(2) 0.022(3) C34 0.073(4) 0.093(4) 0.058(3) -0.007(3) 0.023(3) 0.027(3) C35 0.057(3) 0.078(3) 0.061(3) -0.001(3) 0.012(2) 0.009(2) C36 0.054(3) 0.052(2) 0.045(2) -0.0031(19) 0.0105(19) 0.002(2) C38 0.052(3) 0.094(4) 0.046(2) -0.003(2) 0.009(2) 0.002(2) C39 0.061(3) 0.113(4) 0.050(3) -0.010(3) -0.009(2) -0.014(3) C40 0.078(3) 0.063(3) 0.042(2) -0.010(2) 0.001(2) -0.008(2) C41 0.067(3) 0.078(3) 0.047(2) -0.016(2) -0.001(2) 0.008(2) C42 0.052(3) 0.067(3) 0.058(3) -0.018(2) 0.004(2) -0.001(2) C44 0.067(4) 0.507(18) 0.073(4) -0.006(7) 0.005(3) 0.068(7) C45 0.125(5) 0.142(6) 0.066(3) -0.046(4) 0.022(3) -0.008(4) C46 0.052(3) 0.041(3) 0.083(3) 0.004(2) 0.009(2) -0.001(2) C47 0.079(4) 0.033(3) 0.127(5) -0.004(3) 0.005(3) 0.006(2) C48 0.077(4) 0.060(3) 0.121(5) -0.013(3) -0.005(3) 0.029(3) C49 0.044(3) 0.068(3) 0.099(4) -0.004(3) -0.003(2) 0.016(2) C50 0.045(3) 0.047(2) 0.063(3) -0.002(2) 0.001(2) -0.001(2) C51 0.055(2) 0.031(2) 0.042(2) -0.0059(16) 0.0145(18) -0.0020(17) C52 0.052(2) 0.034(2) 0.046(2) -0.0039(17) 0.0106(18) 0.0049(18) C53 0.053(3) 0.071(3) 0.059(3) -0.005(2) 0.007(2) 0.002(2) C54 0.047(3) 0.091(4) 0.077(3) -0.008(3) 0.015(3) -0.008(2) C55 0.070(3) 0.082(3) 0.065(3) -0.010(3) 0.034(3) -0.017(3) C56 0.071(3) 0.058(3) 0.044(2) -0.008(2) 0.020(2) -0.012(2) C57 0.067(3) 0.040(2) 0.034(2) -0.0035(17) 0.0019(18) -0.011(2) C58 0.094(4) 0.039(2) 0.059(3) -0.004(2) 0.008(2) 0.006(2) C59 0.152(6) 0.037(3) 0.083(4) 0.002(2) -0.005(4) 0.002(3) C60 0.158(7) 0.056(4) 0.090(4) 0.026(3) -0.013(4) -0.033(4) C61 0.102(5) 0.081(4) 0.096(4) 0.031(3) 0.000(3) -0.040(4) C62 0.073(3) 0.058(3) 0.065(3) 0.008(2) -0.002(2) -0.018(2) C63 0.074(3) 0.042(2) 0.035(2) -0.0041(17) 0.0031(19) -0.007(2) C64 0.122(4) 0.047(3) 0.042(2) -0.010(2) 0.011(2) -0.008(3) C65 0.159(5) 0.063(3) 0.048(3) -0.026(2) 0.018(3) -0.011(3) C66 0.160(6) 0.086(4) 0.036(2) -0.010(3) 0.020(3) 0.000(4) C67 0.136(5) 0.071(3) 0.044(3) 0.009(2) 0.019(3) 0.002(3) C68 0.118(4) 0.044(3) 0.043(2) -0.003(2) 0.010(2) 0.001(3) C69 0.044(2) 0.037(2) 0.0289(18) -0.0017(15) 0.0019(16) 0.0009(17) C70 0.050(2) 0.040(2) 0.0300(18) -0.0025(16) 0.0007(16) 0.0008(18) C71 0.067(3) 0.044(2) 0.047(2) 0.0038(19) 0.007(2) 0.015(2) C72 0.087(3) 0.052(3) 0.053(3) 0.018(2) 0.011(2) 0.016(2) C73 0.080(3) 0.065(3) 0.046(2) 0.019(2) 0.016(2) 0.000(3) C74 0.052(2) 0.054(2) 0.045(2) 0.0031(19) 0.0122(19) 0.001(2) C75 0.041(2) 0.036(2) 0.042(2) -0.0037(16) -0.0005(17) -0.0011(17) C76 0.043(2) 0.047(2) 0.056(2) 0.0021(19) 0.0083(19) 0.0050(19) C77 0.060(3) 0.057(3) 0.085(3) 0.006(2) 0.026(3) -0.004(2) C78 0.051(3) 0.072(4) 0.119(5) -0.007(3) 0.009(3) -0.020(3) C79 0.053(3) 0.071(3) 0.099(4) -0.020(3) -0.018(3) -0.006(3) C80 0.055(3) 0.054(3) 0.055(3) -0.001(2) -0.003(2) 0.000(2) C81 0.049(2) 0.043(2) 0.0314(19) -0.0007(16) 0.0025(16) 0.0070(18) C82 0.064(3) 0.051(2) 0.044(2) -0.0064(19) 0.004(2) 0.005(2) C83 0.095(4) 0.066(3) 0.060(3) -0.023(2) 0.009(3) 0.024(3) C84 0.076(4) 0.105(4) 0.063(3) -0.007(3) 0.022(3) 0.037(3) C85 0.063(3) 0.085(4) 0.065(3) -0.008(3) 0.012(2) 0.014(3) C86 0.054(3) 0.060(3) 0.051(2) -0.010(2) 0.010(2) 0.002(2) C87 0.060(3) 0.075(3) 0.055(3) 0.002(2) 0.003(2) -0.001(2) C88 0.067(3) 0.056(3) 0.080(3) -0.006(3) -0.015(3) -0.005(2) C89 0.079(4) 0.090(4) 0.076(3) -0.002(3) -0.014(3) -0.014(3) C90 0.070(3) 0.097(4) 0.067(3) 0.007(3) -0.011(3) 0.002(3) C91 0.090(4) 0.087(4) 0.072(3) 0.001(3) -0.011(3) 0.011(3) C92 0.086(4) 0.075(4) 0.063(3) 0.000(3) -0.009(3) 0.000(3) C93 0.048(3) 0.070(3) 0.056(3) 0.005(2) 0.001(2) -0.004(2) C94 0.152(6) 0.101(5) 0.141(6) -0.033(4) -0.021(5) -0.015(5) C95 0.185(8) 0.141(7) 0.122(6) 0.066(5) -0.046(5) 0.031(6) C96 0.076(3) 0.045(3) 0.095(4) 0.007(2) 0.012(3) 0.012(3) C97 0.128(6) 0.063(4) 0.136(6) 0.012(3) 0.024(4) 0.033(4) C98 0.123(6) 0.109(6) 0.101(5) 0.018(4) 0.027(4) 0.062(5) C99 0.061(4) 0.152(6) 0.091(4) 0.019(4) 0.017(3) 0.049(4) C100 0.054(3) 0.101(4) 0.085(4) 0.016(3) 0.008(3) 0.014(3) C101 0.051(3) 0.049(2) 0.045(2) -0.0061(18) 0.0020(19) -0.0046(19) C107 0.055(3) 0.040(2) 0.044(2) -0.0031(18) 0.001(2) 0.000(2) O1 0.080(2) 0.063(2) 0.064(2) 0.0001(15) -0.0321(17) -0.0147(17) O2 0.109(3) 0.110(3) 0.132(3) 0.065(3) -0.058(3) -0.051(3) O3 0.114(3) 0.074(3) 0.124(3) -0.013(2) -0.031(2) -0.006(2) O4 0.091(3) 0.147(4) 0.087(3) 0.031(3) -0.027(2) 0.000(3) O5 0.0489(16) 0.0507(16) 0.0356(13) -0.0069(12) 0.0014(11) -0.0053(13) O6 0.072(2) 0.0619(19) 0.0468(16) -0.0015(14) 0.0075(15) -0.0184(15) O7 0.057(2) 0.203(4) 0.057(2) -0.015(2) 0.0095(16) 0.024(2) O8 0.097(3) 0.113(3) 0.0529(19) -0.0226(19) -0.0038(18) -0.024(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 O5 2.120(2) . ? Rh1 N1 2.145(3) . ? Rh1 P2 2.1892(9) . ? Rh1 P1 2.2099(9) . ? Rh2 O1 2.094(3) . ? Rh2 N2 2.141(3) . ? Rh2 P4 2.1841(9) . ? Rh2 P3 2.2029(10) . ? P1 C7 1.828(4) . ? P1 C13 1.840(3) . ? P1 C1 1.855(4) . ? P2 C25 1.835(4) . ? P2 C19 1.844(3) . ? P2 C31 1.855(4) . ? P3 C57 1.833(4) . ? P3 C63 1.837(4) . ? P3 C51 1.838(4) . ? P4 C69 1.836(3) . ? P4 C75 1.838(4) . ? P4 C81 1.843(4) . ? N1 C50 1.342(5) . ? N1 C46 1.343(5) . ? N2 C100 1.308(6) . ? N2 C96 1.325(5) . ? C1 C6 1.391(5) . ? C1 C2 1.401(5) . ? C2 C3 1.392(5) . ? C2 C20 1.493(5) . ? C3 C4 1.372(6) . ? C3 H3A 0.9300 . ? C4 C5 1.381(6) . ? C4 H4A 0.9300 . ? C5 C6 1.367(6) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 C12 1.380(5) . ? C7 C8 1.382(5) . ? C8 C9 1.395(5) . ? C8 H8A 0.9300 . ? C9 C10 1.361(6) . ? C9 H9A 0.9300 . ? C10 C11 1.386(6) . ? C10 H10A 0.9300 . ? C11 C12 1.376(6) . ? C11 H11A 0.9300 . ? C12 H12A 0.9300 . ? C13 C14 1.375(5) . ? C13 C18 1.379(5) . ? C14 C15 1.384(5) . ? C14 H14A 0.9300 . ? C15 C16 1.356(6) . ? C15 H15A 0.9300 . ? C16 C17 1.373(6) . ? C16 H16A 0.9300 . ? C17 C18 1.375(5) . ? C17 H17A 0.9300 . ? C18 H18A 0.9300 . ? C19 C24 1.387(5) . ? C19 C20 1.410(5) . ? C20 C21 1.392(5) . ? C21 C22 1.382(6) . ? C21 H21A 0.9300 . ? C22 C23 1.374(6) . ? C22 H22A 0.9300 . ? C23 C24 1.382(6) . ? C23 H23A 0.9300 . ? C24 H24A 0.9300 . ? C25 C26 1.387(5) . ? C25 C30 1.390(5) . ? C26 C27 1.389(6) . ? C26 H26A 0.9300 . ? C27 C28 1.353(6) . ? C27 H27A 0.9300 . ? C28 C29 1.388(6) . ? C28 H28A 0.9300 . ? C29 C30 1.374(6) . ? C29 H29A 0.9300 . ? C30 H30A 0.9300 . ? C31 C32 1.368(5) . ? C31 C36 1.385(5) . ? C32 C33 1.402(6) . ? C32 H32A 0.9300 . ? C33 C34 1.361(7) . ? C33 H33A 0.9300 . ? C34 C35 1.364(6) . ? C34 H34A 0.9300 . ? C35 C36 1.378(6) . ? C35 H35A 0.9300 . ? C36 H36A 0.9300 . ? C38 O7 1.353(5) . ? C38 C39 1.389(6) . ? C38 C101 1.402(5) . ? C39 C40 1.380(6) . ? C39 H39A 0.9300 . ? C40 C41 1.353(6) . ? C40 O8 1.388(5) . ? C41 C42 1.375(5) . ? C41 H41A 0.9300 . ? C42 C101 1.367(5) . ? C42 H42A 0.9300 . ? C44 O7 1.426(7) . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 O8 1.432(6) . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 C47 1.383(6) . ? C46 H46A 0.9300 . ? C47 C48 1.360(7) . ? C47 H47A 0.9300 . ? C48 C49 1.370(6) . ? C48 H48A 0.9300 . ? C49 C50 1.367(6) . ? C49 H49A 0.9300 . ? C50 H50A 0.9300 . ? C51 C56 1.387(5) . ? C51 C52 1.404(5) . ? C52 C53 1.390(5) . ? C52 C70 1.503(5) . ? C53 C54 1.385(6) . ? C53 H53A 0.9300 . ? C54 C55 1.370(6) . ? C54 H54A 0.9300 . ? C55 C56 1.377(6) . ? C55 H55A 0.9300 . ? C56 H56A 0.9300 . ? C57 C62 1.381(6) . ? C57 C58 1.384(6) . ? C58 C59 1.394(6) . ? C58 H58A 0.9300 . ? C59 C60 1.367(8) . ? C59 H59A 0.9300 . ? C60 C61 1.363(8) . ? C60 H60A 0.9300 . ? C61 C62 1.382(6) . ? C61 H61A 0.9300 . ? C62 H62A 0.9300 . ? C63 C64 1.371(5) . ? C63 C68 1.400(5) . ? C64 C65 1.377(6) . ? C64 H64A 0.9300 . ? C65 C66 1.361(7) . ? C65 H65A 0.9300 . ? C66 C67 1.365(6) . ? C66 H66A 0.9300 . ? C67 C68 1.365(6) . ? C67 H67A 0.9300 . ? C68 H68A 0.9300 . ? C69 C74 1.392(5) . ? C69 C70 1.398(5) . ? C70 C71 1.398(5) . ? C71 C72 1.365(6) . ? C71 H71A 0.9300 . ? C72 C73 1.373(6) . ? C72 H72A 0.9300 . ? C73 C74 1.392(5) . ? C73 H73A 0.9300 . ? C74 H74A 0.9300 . ? C75 C80 1.383(5) . ? C75 C76 1.396(5) . ? C76 C77 1.385(6) . ? C76 H76A 0.9300 . ? C77 C78 1.333(7) . ? C77 H77A 0.9300 . ? C78 C79 1.400(7) . ? C78 H78A 0.9300 . ? C79 C80 1.383(6) . ? C79 H79A 0.9300 . ? C80 H80A 0.9300 . ? C81 C82 1.376(5) . ? C81 C86 1.381(5) . ? C82 C83 1.393(6) . ? C82 H82A 0.9300 . ? C83 C84 1.373(7) . ? C83 H83A 0.9300 . ? C84 C85 1.360(7) . ? C84 H84A 0.9300 . ? C85 C86 1.391(6) . ? C85 H85A 0.9300 . ? C86 H86A 0.9300 . ? C87 C92 1.380(6) . ? C87 C88 1.396(6) . ? C87 C93 1.536(6) . ? C88 O3 1.319(6) . ? C88 C89 1.388(6) . ? C89 C90 1.386(7) . ? C89 H89A 0.9300 . ? C90 C91 1.361(7) . ? C90 O4 1.399(6) . ? C91 C92 1.377(6) . ? C91 H91A 0.9300 . ? C92 H92A 0.9300 . ? C93 O2 1.192(5) . ? C93 O1 1.247(5) . ? C94 O3 1.457(6) . ? C94 H94A 0.9600 . ? C94 H94B 0.9600 . ? C94 H94C 0.9600 . ? C95 O4 1.460(7) . ? C95 H95A 0.9600 . ? C95 H95B 0.9600 . ? C95 H95C 0.9600 . ? C96 C97 1.361(7) . ? C96 H96A 0.9300 . ? C97 C98 1.317(9) . ? C97 H97A 0.9300 . ? C98 C99 1.366(9) . ? C98 H98A 0.9300 . ? C99 C100 1.385(7) . ? C99 H99A 0.9300 . ? C100 H10B 0.9300 . ? C101 C107 1.519(5) . ? C107 O6 1.241(5) . ? C107 O5 1.287(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Rh1 N1 85.35(10) . . ? O5 Rh1 P2 176.26(7) . . ? N1 Rh1 P2 94.52(8) . . ? O5 Rh1 P1 89.39(7) . . ? N1 Rh1 P1 170.71(8) . . ? P2 Rh1 P1 91.22(3) . . ? O1 Rh2 N2 80.43(12) . . ? O1 Rh2 P4 171.01(10) . . ? N2 Rh2 P4 92.80(9) . . ? O1 Rh2 P3 95.32(9) . . ? N2 Rh2 P3 168.48(9) . . ? P4 Rh2 P3 92.42(4) . . ? C7 P1 C13 103.08(16) . . ? C7 P1 C1 102.47(16) . . ? C13 P1 C1 100.62(16) . . ? C7 P1 Rh1 119.22(12) . . ? C13 P1 Rh1 110.93(12) . . ? C1 P1 Rh1 118.01(11) . . ? C25 P2 C19 101.23(16) . . ? C25 P2 C31 104.42(16) . . ? C19 P2 C31 101.36(16) . . ? C25 P2 Rh1 119.58(11) . . ? C19 P2 Rh1 116.47(11) . . ? C31 P2 Rh1 111.54(12) . . ? C57 P3 C63 103.88(16) . . ? C57 P3 C51 101.67(18) . . ? C63 P3 C51 101.71(18) . . ? C57 P3 Rh2 122.84(14) . . ? C63 P3 Rh2 110.16(13) . . ? C51 P3 Rh2 114.13(11) . . ? C69 P4 C75 100.36(16) . . ? C69 P4 C81 103.43(16) . . ? C75 P4 C81 105.11(16) . . ? C69 P4 Rh2 117.47(11) . . ? C75 P4 Rh2 120.70(12) . . ? C81 P4 Rh2 107.92(12) . . ? C50 N1 C46 117.1(3) . . ? C50 N1 Rh1 120.8(2) . . ? C46 N1 Rh1 121.9(3) . . ? C100 N2 C96 116.1(4) . . ? C100 N2 Rh2 122.9(3) . . ? C96 N2 Rh2 120.7(3) . . ? C6 C1 C2 118.7(3) . . ? C6 C1 P1 120.3(3) . . ? C2 C1 P1 121.0(3) . . ? C3 C2 C1 118.5(4) . . ? C3 C2 C20 117.7(3) . . ? C1 C2 C20 123.6(3) . . ? C4 C3 C2 121.9(4) . . ? C4 C3 H3A 119.1 . . ? C2 C3 H3A 119.1 . . ? C3 C4 C5 119.2(4) . . ? C3 C4 H4A 120.4 . . ? C5 C4 H4A 120.4 . . ? C6 C5 C4 120.0(4) . . ? C6 C5 H5A 120.0 . . ? C4 C5 H5A 120.0 . . ? C5 C6 C1 121.6(4) . . ? C5 C6 H6A 119.2 . . ? C1 C6 H6A 119.2 . . ? C12 C7 C8 119.1(3) . . ? C12 C7 P1 118.5(3) . . ? C8 C7 P1 122.4(3) . . ? C7 C8 C9 120.3(4) . . ? C7 C8 H8A 119.8 . . ? C9 C8 H8A 119.8 . . ? C10 C9 C8 120.1(4) . . ? C10 C9 H9A 120.0 . . ? C8 C9 H9A 120.0 . . ? C9 C10 C11 119.7(4) . . ? C9 C10 H10A 120.2 . . ? C11 C10 H10A 120.2 . . ? C12 C11 C10 120.5(4) . . ? C12 C11 H11A 119.8 . . ? C10 C11 H11A 119.8 . . ? C11 C12 C7 120.3(4) . . ? C11 C12 H12A 119.8 . . ? C7 C12 H12A 119.8 . . ? C14 C13 C18 118.1(3) . . ? C14 C13 P1 124.4(3) . . ? C18 C13 P1 117.5(3) . . ? C13 C14 C15 120.7(4) . . ? C13 C14 H14A 119.6 . . ? C15 C14 H14A 119.6 . . ? C16 C15 C14 120.2(4) . . ? C16 C15 H15A 119.9 . . ? C14 C15 H15A 119.9 . . ? C15 C16 C17 120.0(4) . . ? C15 C16 H16A 120.0 . . ? C17 C16 H16A 120.0 . . ? C16 C17 C18 119.6(4) . . ? C16 C17 H17A 120.2 . . ? C18 C17 H17A 120.2 . . ? C17 C18 C13 121.3(4) . . ? C17 C18 H18A 119.4 . . ? C13 C18 H18A 119.4 . . ? C24 C19 C20 118.0(3) . . ? C24 C19 P2 120.8(3) . . ? C20 C19 P2 121.2(3) . . ? C21 C20 C19 118.8(3) . . ? C21 C20 C2 116.5(3) . . ? C19 C20 C2 124.7(3) . . ? C22 C21 C20 122.2(4) . . ? C22 C21 H21A 118.9 . . ? C20 C21 H21A 118.9 . . ? C23 C22 C21 118.7(4) . . ? C23 C22 H22A 120.7 . . ? C21 C22 H22A 120.7 . . ? C22 C23 C24 120.2(4) . . ? C22 C23 H23A 119.9 . . ? C24 C23 H23A 119.9 . . ? C23 C24 C19 122.1(4) . . ? C23 C24 H24A 119.0 . . ? C19 C24 H24A 119.0 . . ? C26 C25 C30 118.6(3) . . ? C26 C25 P2 117.9(3) . . ? C30 C25 P2 123.4(3) . . ? C25 C26 C27 120.3(4) . . ? C25 C26 H26A 119.9 . . ? C27 C26 H26A 119.9 . . ? C28 C27 C26 120.7(4) . . ? C28 C27 H27A 119.6 . . ? C26 C27 H27A 119.6 . . ? C27 C28 C29 119.5(4) . . ? C27 C28 H28A 120.3 . . ? C29 C28 H28A 120.3 . . ? C30 C29 C28 120.6(4) . . ? C30 C29 H29A 119.7 . . ? C28 C29 H29A 119.7 . . ? C29 C30 C25 120.2(4) . . ? C29 C30 H30A 119.9 . . ? C25 C30 H30A 119.9 . . ? C32 C31 C36 118.6(4) . . ? C32 C31 P2 124.5(3) . . ? C36 C31 P2 116.9(3) . . ? C31 C32 C33 119.8(4) . . ? C31 C32 H32A 120.1 . . ? C33 C32 H32A 120.1 . . ? C34 C33 C32 120.6(4) . . ? C34 C33 H33A 119.7 . . ? C32 C33 H33A 119.7 . . ? C33 C34 C35 120.0(4) . . ? C33 C34 H34A 120.0 . . ? C35 C34 H34A 120.0 . . ? C34 C35 C36 119.7(4) . . ? C34 C35 H35A 120.1 . . ? C36 C35 H35A 120.1 . . ? C35 C36 C31 121.3(4) . . ? C35 C36 H36A 119.3 . . ? C31 C36 H36A 119.3 . . ? O7 C38 C39 123.1(4) . . ? O7 C38 C101 117.3(4) . . ? C39 C38 C101 119.6(4) . . ? C40 C39 C38 120.6(4) . . ? C40 C39 H39A 119.7 . . ? C38 C39 H39A 119.7 . . ? C41 C40 C39 120.3(4) . . ? C41 C40 O8 125.6(4) . . ? C39 C40 O8 114.1(4) . . ? C40 C41 C42 118.7(4) . . ? C40 C41 H41A 120.6 . . ? C42 C41 H41A 120.6 . . ? C101 C42 C41 123.7(4) . . ? C101 C42 H42A 118.2 . . ? C41 C42 H42A 118.2 . . ? O7 C44 H44A 109.5 . . ? O7 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? O7 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O8 C45 H45A 109.5 . . ? O8 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? O8 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? N1 C46 C47 122.2(4) . . ? N1 C46 H46A 118.9 . . ? C47 C46 H46A 118.9 . . ? C48 C47 C46 119.7(4) . . ? C48 C47 H47A 120.1 . . ? C46 C47 H47A 120.1 . . ? C47 C48 C49 118.4(4) . . ? C47 C48 H48A 120.8 . . ? C49 C48 H48A 120.8 . . ? C50 C49 C48 119.6(4) . . ? C50 C49 H49A 120.2 . . ? C48 C49 H49A 120.2 . . ? N1 C50 C49 122.9(4) . . ? N1 C50 H50A 118.5 . . ? C49 C50 H50A 118.5 . . ? C56 C51 C52 118.1(4) . . ? C56 C51 P3 120.2(3) . . ? C52 C51 P3 121.6(3) . . ? C53 C52 C51 119.2(4) . . ? C53 C52 C70 117.4(3) . . ? C51 C52 C70 123.4(3) . . ? C54 C53 C52 121.5(4) . . ? C54 C53 H53A 119.3 . . ? C52 C53 H53A 119.3 . . ? C55 C54 C53 119.1(4) . . ? C55 C54 H54A 120.4 . . ? C53 C54 H54A 120.4 . . ? C54 C55 C56 120.2(4) . . ? C54 C55 H55A 119.9 . . ? C56 C55 H55A 119.9 . . ? C55 C56 C51 121.9(4) . . ? C55 C56 H56A 119.1 . . ? C51 C56 H56A 119.1 . . ? C62 C57 C58 119.1(4) . . ? C62 C57 P3 119.2(3) . . ? C58 C57 P3 121.7(3) . . ? C57 C58 C59 119.8(5) . . ? C57 C58 H58A 120.1 . . ? C59 C58 H58A 120.1 . . ? C60 C59 C58 120.3(6) . . ? C60 C59 H59A 119.8 . . ? C58 C59 H59A 119.8 . . ? C61 C60 C59 119.7(5) . . ? C61 C60 H60A 120.1 . . ? C59 C60 H60A 120.1 . . ? C60 C61 C62 120.9(6) . . ? C60 C61 H61A 119.6 . . ? C62 C61 H61A 119.6 . . ? C57 C62 C61 120.1(5) . . ? C57 C62 H62A 120.0 . . ? C61 C62 H62A 120.0 . . ? C64 C63 C68 117.7(4) . . ? C64 C63 P3 124.5(3) . . ? C68 C63 P3 117.7(3) . . ? C63 C64 C65 120.6(4) . . ? C63 C64 H64A 119.7 . . ? C65 C64 H64A 119.7 . . ? C66 C65 C64 120.5(4) . . ? C66 C65 H65A 119.7 . . ? C64 C65 H65A 119.7 . . ? C65 C66 C67 120.4(4) . . ? C65 C66 H66A 119.8 . . ? C67 C66 H66A 119.8 . . ? C68 C67 C66 119.3(5) . . ? C68 C67 H67A 120.3 . . ? C66 C67 H67A 120.3 . . ? C67 C68 C63 121.5(4) . . ? C67 C68 H68A 119.2 . . ? C63 C68 H68A 119.2 . . ? C74 C69 C70 118.3(3) . . ? C74 C69 P4 121.6(3) . . ? C70 C69 P4 120.1(3) . . ? C71 C70 C69 119.3(3) . . ? C71 C70 C52 116.3(3) . . ? C69 C70 C52 124.4(3) . . ? C72 C71 C70 121.5(4) . . ? C72 C71 H71A 119.2 . . ? C70 C71 H71A 119.2 . . ? C71 C72 C73 119.8(4) . . ? C71 C72 H72A 120.1 . . ? C73 C72 H72A 120.1 . . ? C72 C73 C74 119.7(4) . . ? C72 C73 H73A 120.2 . . ? C74 C73 H73A 120.2 . . ? C69 C74 C73 121.3(4) . . ? C69 C74 H74A 119.3 . . ? C73 C74 H74A 119.3 . . ? C80 C75 C76 118.9(4) . . ? C80 C75 P4 122.5(3) . . ? C76 C75 P4 118.6(3) . . ? C77 C76 C75 119.7(4) . . ? C77 C76 H76A 120.1 . . ? C75 C76 H76A 120.2 . . ? C78 C77 C76 121.6(5) . . ? C78 C77 H77A 119.2 . . ? C76 C77 H77A 119.2 . . ? C77 C78 C79 119.7(4) . . ? C77 C78 H78A 120.1 . . ? C79 C78 H78A 120.1 . . ? C80 C79 C78 119.8(5) . . ? C80 C79 H79A 120.1 . . ? C78 C79 H79A 120.1 . . ? C79 C80 C75 120.2(4) . . ? C79 C80 H80A 119.9 . . ? C75 C80 H80A 119.9 . . ? C82 C81 C86 118.3(4) . . ? C82 C81 P4 124.6(3) . . ? C86 C81 P4 116.5(3) . . ? C81 C82 C83 120.1(4) . . ? C81 C82 H82A 120.0 . . ? C83 C82 H82A 120.0 . . ? C84 C83 C82 120.4(4) . . ? C84 C83 H83A 119.8 . . ? C82 C83 H83A 119.8 . . ? C85 C84 C83 120.6(4) . . ? C85 C84 H84A 119.7 . . ? C83 C84 H84A 119.7 . . ? C84 C85 C86 118.7(5) . . ? C84 C85 H85A 120.6 . . ? C86 C85 H85A 120.6 . . ? C81 C86 C85 122.0(4) . . ? C81 C86 H86A 119.0 . . ? C85 C86 H86A 119.0 . . ? C92 C87 C88 117.4(4) . . ? C92 C87 C93 118.8(4) . . ? C88 C87 C93 123.8(4) . . ? O3 C88 C89 122.2(4) . . ? O3 C88 C87 118.4(4) . . ? C89 C88 C87 119.3(5) . . ? C90 C89 C88 120.9(5) . . ? C90 C89 H89A 119.6 . . ? C88 C89 H89A 119.6 . . ? C91 C90 C89 120.6(5) . . ? C91 C90 O4 124.6(5) . . ? C89 C90 O4 114.8(5) . . ? C90 C91 C92 117.9(5) . . ? C90 C91 H91A 121.0 . . ? C92 C91 H91A 121.0 . . ? C91 C92 C87 123.8(5) . . ? C91 C92 H92A 118.1 . . ? C87 C92 H92A 118.1 . . ? O2 C93 O1 125.5(4) . . ? O2 C93 C87 120.8(4) . . ? O1 C93 C87 113.6(4) . . ? O3 C94 H94A 109.5 . . ? O3 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? O3 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? O4 C95 H95A 109.5 . . ? O4 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? O4 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? N2 C96 C97 123.7(5) . . ? N2 C96 H96A 118.2 . . ? C97 C96 H96A 118.2 . . ? C98 C97 C96 119.1(7) . . ? C98 C97 H97A 120.4 . . ? C96 C97 H97A 120.4 . . ? C97 C98 C99 120.2(6) . . ? C97 C98 H98A 119.9 . . ? C99 C98 H98A 119.9 . . ? C98 C99 C100 116.8(6) . . ? C98 C99 H99A 121.6 . . ? C100 C99 H99A 121.6 . . ? N2 C100 C99 124.0(6) . . ? N2 C100 H10B 118.0 . . ? C99 C100 H10B 118.0 . . ? C42 C101 C38 117.0(4) . . ? C42 C101 C107 119.3(4) . . ? C38 C101 C107 123.7(4) . . ? O6 C107 O5 125.5(3) . . ? O6 C107 C101 119.9(4) . . ? O5 C107 C101 114.5(3) . . ? C93 O1 Rh2 126.6(3) . . ? C88 O3 C94 117.5(4) . . ? C90 O4 C95 116.2(5) . . ? C107 O5 Rh1 121.4(2) . . ? C38 O7 C44 116.6(4) . . ? C40 O8 C45 116.8(4) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 23.28 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.511 _refine_diff_density_min -0.577 _refine_diff_density_rms 0.141 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.011 0.000 0.000 937 307 ' ' 2 -0.109 0.500 0.500 937 307 ' ' _platon_squeeze_details ; ;