Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Prof Kohtaro Osakada' _publ_contact_author_address ; Chemical Resources Laboratory Tokyo Institute of Technology 4259 Nagatsuta Midori-ku Yokohama 226-8503 JAPAN ; _publ_contact_author_phone ' +81-45-924-5224 ' _publ_contact_author_fax ' +81-45-924-5224 ' _publ_contact_author_email kosakada@res.titech.ac.jp _publ_section_title ; Cationic Rh complexes with novel spiro tetraarylpentaboate anions prepared from arylboronic acids and aryloxorhodium complexes ; loop_ _publ_author_name 'Kohtaro Osakada' 'Kyoko Nara' 'Yasuhiro Nishide' 'Yasushi Nishihara' data_form1 _database_code_depnum_ccdc_archive 'CCDC 225878' _chemical_formula_sum 'C25 H52 O P3 Rh ' _chemical_formula_moiety 'C25 H52 O P3 Rh ' _chemical_formula_weight 564.51 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21/b 21/c 21/a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,z x+1/2,-y+1/2,-z x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 x+1/2,y,-z+1/2 _cell_length_a 18.949(6) _cell_length_b 18.153(4) _cell_length_c 17.641(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6068.1(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 9.5 _cell_measurement_theta_max 10.6 _cell_measurement_temperature 23.0 _exptl_crystal_description prismatic _exptl_crystal_colour 'dark orange' _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.65 _exptl_crystal_size_min 0.60 _exptl_crystal_density_diffrn 1.236 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2400.00 _exptl_absorpt_coefficient_mu 0.733 _exptl_absorpt_correction_type none _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type ? _diffrn_reflns_number 7631 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9980 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9980 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 0 _reflns_number_total 6960 _reflns_number_gt 4256 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.0510 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4256 _refine_ls_number_parameters 323 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.3000\s^2^(Fo) + 0.0000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.29 _refine_diff_density_min -1.03 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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 0.26180(2) 0.12784(2) 0.88409(2) 0.03940(8) Uani 1.00 1 d . . . P1 P 0.17654(5) 0.12984(6) 0.96932(6) 0.0438(3) Uani 1.00 1 d . . . P2 P 0.35281(6) 0.16325(7) 0.96384(6) 0.0489(3) Uani 1.00 1 d . . . P3 P 0.19839(6) 0.11905(6) 0.77122(6) 0.0465(3) Uani 1.00 1 d . . . O1 O 0.3476(1) 0.1185(1) 0.8074(2) 0.0559(9) Uani 1.00 1 d . . . C1 C 0.3767(2) 0.0549(2) 0.7888(2) 0.050(1) Uani 1.00 1 d . . . C2 C 0.4255(2) 0.0519(3) 0.7285(2) 0.051(1) Uani 1.00 1 d . . . C3 C 0.4586(2) -0.0132(3) 0.7088(3) 0.060(1) Uani 1.00 1 d . . . C4 C 0.4445(3) -0.0784(3) 0.7457(3) 0.062(1) Uani 1.00 1 d . . . C5 C 0.3961(3) -0.0755(3) 0.8039(3) 0.072(2) Uani 1.00 1 d . . . C6 C 0.3631(3) -0.0110(3) 0.8247(3) 0.065(2) Uani 1.00 1 d . . . C7 C 0.4807(3) -0.1503(3) 0.7227(3) 0.095(2) Uani 1.00 1 d . . . C8 C 0.1911(2) 0.0669(2) 1.0497(2) 0.056(1) Uani 1.00 1 d . . . C9 C 0.1923(3) -0.0143(3) 1.0247(3) 0.081(2) Uani 1.00 1 d . . . C10 C 0.1577(3) 0.2163(3) 1.0189(3) 0.061(1) Uani 1.00 1 d . . . C11 C 0.1385(3) 0.2795(3) 0.9668(3) 0.095(2) Uani 1.00 1 d . . . C12 C 0.0869(2) 0.1025(3) 0.9411(3) 0.058(1) Uani 1.00 1 d . . . C13 C 0.0297(3) 0.0989(3) 1.0018(3) 0.079(2) Uani 1.00 1 d . . . C14 C 0.3985(2) 0.2391(3) 0.9149(3) 0.063(1) Uani 1.00 1 d . . . C15 C 0.3570(3) 0.3109(3) 0.9147(4) 0.091(2) Uani 1.00 1 d . . . C16 C 0.4241(2) 0.0963(3) 0.9754(3) 0.066(1) Uani 1.00 1 d . . . C17 C 0.4046(3) 0.0319(3) 1.0283(3) 0.097(2) Uani 1.00 1 d . . . C18 C 0.3436(3) 0.1987(3) 1.0617(3) 0.071(2) Uani 1.00 1 d . . . C19 C 0.4109(3) 0.2253(4) 1.1014(3) 0.104(2) Uani 1.00 1 d . . . C20 C 0.2085(3) 0.0319(2) 0.7197(3) 0.063(1) Uani 1.00 1 d . . . C21 C 0.1723(3) -0.0322(3) 0.7575(3) 0.096(2) Uani 1.00 1 d . . . C22 C 0.2391(3) 0.1860(3) 0.7059(3) 0.065(1) Uani 1.00 1 d . . . C23 C 0.2280(4) 0.2639(3) 0.7317(3) 0.098(2) Uani 1.00 1 d . . . C24 C 0.1033(2) 0.1388(2) 0.7573(2) 0.056(1) Uani 1.00 1 d . . . C25 C 0.0766(3) 0.1428(3) 0.6758(3) 0.080(2) Uani 1.00 1 d . . . H1 H 0.4355(2) 0.0958(3) 0.7011(2) 0.062(2) Uiso 1.00 1 c . . . H2 H 0.4920(2) -0.0134(3) 0.6687(3) 0.072(2) Uiso 1.00 1 c . . . H3 H 0.3856(3) -0.1200(3) 0.8300(3) 0.086(2) Uiso 1.00 1 c . . . H4 H 0.3303(3) -0.0112(3) 0.8654(3) 0.078(2) Uiso 1.00 1 c . . . H5 H 0.4461(3) -0.1852(3) 0.7078(3) 0.114(3) Uiso 1.00 1 c . . . H6 H 0.5120(3) -0.1414(3) 0.6816(3) 0.114(3) Uiso 1.00 1 c . . . H7 H 0.5066(3) -0.1690(3) 0.7646(3) 0.114(3) Uiso 1.00 1 c . . . H8 H 0.2354(2) 0.0776(2) 1.0724(2) 0.067(2) Uiso 1.00 1 c . . . H9 H 0.1546(2) 0.0739(2) 1.0858(2) 0.067(2) Uiso 1.00 1 c . . . H10 H 0.1481(3) -0.0255(3) 1.0020(3) 0.097(2) Uiso 1.00 1 c . . . H11 H 0.2290(3) -0.0218(3) 0.9888(3) 0.097(2) Uiso 1.00 1 c . . . H12 H 0.1996(3) -0.0457(3) 1.0671(3) 0.097(2) Uiso 1.00 1 c . . . H13 H 0.1197(3) 0.2082(3) 1.0531(3) 0.073(2) Uiso 1.00 1 c . . . H14 H 0.1985(3) 0.2306(3) 1.0465(3) 0.073(2) Uiso 1.00 1 c . . . H15 H 0.1287(3) 0.3231(3) 0.9947(3) 0.114(3) Uiso 1.00 1 c . . . H16 H 0.1765(3) 0.2884(3) 0.9329(3) 0.114(3) Uiso 1.00 1 c . . . H17 H 0.0978(3) 0.2655(3) 0.9388(3) 0.114(3) Uiso 1.00 1 c . . . H18 H 0.0710(2) 0.1366(3) 0.9040(3) 0.070(2) Uiso 1.00 1 c . . . H19 H 0.0902(2) 0.0549(3) 0.9191(3) 0.070(2) Uiso 1.00 1 c . . . H20 H 0.0252(3) 0.1461(3) 1.0244(3) 0.095(2) Uiso 1.00 1 c . . . H21 H -0.0144(3) 0.0844(3) 0.9809(3) 0.095(2) Uiso 1.00 1 c . . . H22 H 0.0439(3) 0.0641(3) 1.0391(3) 0.095(2) Uiso 1.00 1 c . . . H23 H 0.4424(2) 0.2477(3) 0.9394(3) 0.075(2) Uiso 1.00 1 c . . . H24 H 0.4067(2) 0.2247(3) 0.8639(3) 0.075(2) Uiso 1.00 1 c . . . H25 H 0.3489(3) 0.3259(3) 0.9655(4) 0.110(2) Uiso 1.00 1 c . . . H26 H 0.3823(3) 0.3483(3) 0.8886(4) 0.109(2) Uiso 1.00 1 c . . . H27 H 0.3130(3) 0.3027(3) 0.8902(4) 0.109(2) Uiso 1.00 1 c . . . H28 H 0.4345(2) 0.0758(3) 0.9271(3) 0.079(2) Uiso 1.00 1 c . . . H29 H 0.4649(2) 0.1199(3) 0.9950(3) 0.079(2) Uiso 1.00 1 c . . . H30 H 0.3937(3) 0.0521(3) 1.0766(3) 0.116(3) Uiso 1.00 1 c . . . H31 H 0.3642(3) 0.0075(3) 1.0085(3) 0.116(3) Uiso 1.00 1 c . . . H32 H 0.4422(3) -0.0024(3) 1.0332(3) 0.116(3) Uiso 1.00 1 c . . . H33 H 0.3110(3) 0.2385(3) 1.0606(3) 0.085(2) Uiso 1.00 1 c . . . H34 H 0.3251(3) 0.1601(3) 1.0920(3) 0.085(2) Uiso 1.00 1 c . . . H35 H 0.4442(3) 0.1863(4) 1.1036(3) 0.125(3) Uiso 1.00 1 c . . . H36 H 0.4299(3) 0.2648(4) 1.0725(3) 0.125(3) Uiso 1.00 1 c . . . H37 H 0.4009(3) 0.2420(4) 1.1513(3) 0.125(3) Uiso 1.00 1 c . . . H38 H 0.1889(3) 0.0375(2) 0.6704(3) 0.075(2) Uiso 1.00 1 c . . . H39 H 0.2574(3) 0.0210(2) 0.7155(3) 0.075(2) Uiso 1.00 1 c . . . H40 H 0.1232(3) -0.0222(3) 0.7611(3) 0.115(3) Uiso 1.00 1 c . . . H41 H 0.1794(3) -0.0762(3) 0.7293(3) 0.115(3) Uiso 1.00 1 c . . . H42 H 0.1913(3) -0.0381(3) 0.8070(3) 0.115(3) Uiso 1.00 1 c . . . H43 H 0.2884(3) 0.1769(3) 0.7036(3) 0.078(2) Uiso 1.00 1 c . . . H44 H 0.2192(3) 0.1799(3) 0.6569(3) 0.078(2) Uiso 1.00 1 c . . . H45 H 0.2480(4) 0.2703(3) 0.7807(3) 0.118(3) Uiso 1.00 1 c . . . H46 H 0.2495(4) 0.2972(3) 0.6972(3) 0.118(3) Uiso 1.00 1 c . . . H47 H 0.1787(4) 0.2732(3) 0.7339(3) 0.118(3) Uiso 1.00 1 c . . . H48 H 0.0770(2) 0.1016(2) 0.7825(2) 0.067(2) Uiso 1.00 1 c . . . H49 H 0.0939(2) 0.1852(2) 0.7801(2) 0.067(2) Uiso 1.00 1 c . . . H50 H 0.0274(3) 0.1530(3) 0.6750(3) 0.096(2) Uiso 1.00 1 c . . . H51 H 0.1012(3) 0.1807(3) 0.6497(3) 0.095(2) Uiso 1.00 1 c . . . H52 H 0.0852(3) 0.0969(3) 0.6516(3) 0.096(2) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.0384(2) 0.0453(2) 0.0345(2) 0.0001(1) 0.0068(1) -0.0012(1) P1 0.0414(5) 0.0551(6) 0.0348(5) -0.0004(5) 0.0057(4) -0.0027(5) P2 0.0382(5) 0.0616(7) 0.0468(6) 0.0001(5) 0.0012(5) 0.0008(5) P3 0.0535(6) 0.0523(6) 0.0336(5) -0.0074(5) 0.0051(4) -0.0009(5) O1 0.055(2) 0.058(2) 0.055(2) 0.002(1) 0.023(1) -0.001(1) C1 0.046(2) 0.060(3) 0.044(2) 0.002(2) 0.010(2) -0.003(2) C2 0.046(2) 0.063(3) 0.045(2) -0.007(2) 0.013(2) -0.006(2) C3 0.049(2) 0.080(3) 0.051(3) -0.000(2) 0.013(2) -0.014(2) C4 0.060(3) 0.065(3) 0.062(3) 0.012(2) 0.000(2) -0.014(2) C5 0.089(4) 0.059(3) 0.067(3) 0.002(3) 0.011(3) 0.002(3) C6 0.071(3) 0.067(3) 0.058(3) -0.001(2) 0.028(2) 0.003(2) C7 0.106(5) 0.091(4) 0.088(4) 0.031(4) -0.000(4) -0.027(4) C8 0.055(3) 0.067(3) 0.046(2) -0.006(2) 0.004(2) 0.010(2) C9 0.091(4) 0.073(3) 0.079(4) -0.003(3) -0.007(3) 0.020(3) C10 0.060(3) 0.070(3) 0.053(3) 0.001(2) 0.008(2) -0.014(2) C11 0.118(5) 0.078(4) 0.090(4) 0.034(4) 0.017(4) 0.002(3) C12 0.047(2) 0.076(3) 0.051(3) -0.004(2) 0.004(2) -0.006(2) C13 0.049(3) 0.108(4) 0.081(4) -0.007(3) 0.016(3) -0.001(3) C14 0.051(3) 0.067(3) 0.069(3) -0.012(2) -0.000(2) 0.006(2) C15 0.087(4) 0.064(3) 0.122(5) -0.007(3) -0.007(4) 0.013(3) C16 0.042(2) 0.082(3) 0.073(3) 0.006(2) 0.003(2) 0.016(3) C17 0.080(4) 0.105(5) 0.105(5) 0.027(4) 0.016(4) 0.045(4) C18 0.056(3) 0.103(4) 0.054(3) -0.003(3) -0.001(2) -0.015(3) C19 0.083(4) 0.153(7) 0.077(4) -0.012(4) -0.022(3) -0.029(4) C20 0.070(3) 0.064(3) 0.054(3) -0.004(2) 0.004(2) -0.016(2) C21 0.117(5) 0.059(3) 0.112(5) -0.016(3) 0.014(4) -0.012(3) C22 0.067(3) 0.084(3) 0.045(3) -0.015(3) 0.007(2) 0.011(2) C23 0.161(6) 0.073(4) 0.060(3) -0.041(4) 0.013(4) 0.008(3) C24 0.057(3) 0.065(3) 0.046(2) -0.001(2) -0.005(2) 0.004(2) C25 0.083(4) 0.099(4) 0.057(3) 0.000(3) -0.022(3) 0.007(3) _computing_data_collection Unknown _computing_cell_refinement Unknown _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.10' _computing_molecular_graphics ? loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rh1 . P1 . 2.2073(11) yes Rh1 . P2 . 2.3165(12) yes Rh1 . P3 . 2.3311(12) yes Rh1 . O1 . 2.122(3) yes P1 . C8 . 1.842(4) no P1 . C10 . 1.831(4) no P1 . C12 . 1.838(4) no P2 . C14 . 1.841(4) no P2 . C16 . 1.828(5) no P2 . C18 . 1.851(5) no P3 . C20 . 1.836(4) no P3 . C22 . 1.844(4) no P3 . C24 . 1.853(5) no O1 . C1 . 1.321(5) yes C1 . C2 . 1.411(5) no C1 . C6 . 1.377(6) no C2 . C3 . 1.382(6) no C2 . H1 . 0.95 no C3 . C4 . 1.376(6) no C3 . H2 . 0.95 no C4 . C5 . 1.378(7) no C4 . C7 . 1.530(6) no C5 . C6 . 1.378(6) no C5 . H3 . 0.95 no C6 . H4 . 0.95 no C7 . H5 . 0.95 no C7 . H6 . 0.95 no C7 . H7 . 0.95 no C8 . C9 . 1.539(6) no C8 . H8 . 0.95 no C8 . H9 . 0.95 no C9 . H10 . 0.95 no C9 . H11 . 0.95 no C9 . H12 . 0.95 no C10 . C11 . 1.515(6) no C10 . H13 . 0.95 no C10 . H14 . 0.95 no C11 . H15 . 0.95 no C11 . H16 . 0.95 no C11 . H17 . 0.95 no C12 . C13 . 1.525(6) no C12 . H18 . 0.95 no C12 . H19 . 0.95 no C13 . H20 . 0.95 no C13 . H21 . 0.95 no C13 . H22 . 0.95 no C14 . C15 . 1.522(6) no C14 . H23 . 0.95 no C14 . H24 . 0.95 no C15 . H25 . 0.95 no C15 . H26 . 0.95 no C15 . H27 . 0.95 no C16 . C17 . 1.541(6) no C16 . H28 . 0.95 no C16 . H29 . 0.95 no C17 . H30 . 0.95 no C17 . H31 . 0.95 no C17 . H32 . 0.95 no C18 . C19 . 1.534(6) no C18 . H33 . 0.95 no C18 . H34 . 0.95 no C19 . H35 . 0.95 no C19 . H36 . 0.95 no C19 . H37 . 0.95 no C20 . C21 . 1.507(6) no C20 . H38 . 0.95 no C20 . H39 . 0.95 no C21 . H40 . 0.95 no C21 . H41 . 0.95 no C21 . H42 . 0.95 no C22 . C23 . 1.500(7) no C22 . H43 . 0.95 no C22 . H44 . 0.95 no C23 . H45 . 0.95 no C23 . H46 . 0.95 no C23 . H47 . 0.95 no C24 . C25 . 1.526(6) no C24 . H48 . 0.95 no C24 . H49 . 0.95 no C25 . H50 . 0.95 no C25 . H51 . 0.95 no C25 . H52 . 0.95 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 . Rh1 . P2 . 97.27(4) yes P1 . Rh1 . P3 . 101.87(5) yes P2 . Rh1 . P3 . 157.14(4) yes P1 . Rh1 . O1 . 175.17(8) yes P2 . Rh1 . O1 . 80.73(9) yes P3 . Rh1 . O1 . 81.07(9) yes Rh1 . P1 . C8 . 113.84(15) no Rh1 . P1 . C10 . 118.83(16) no C8 . P1 . C10 . 101.2(2) no Rh1 . P1 . C12 . 119.16(14) no C8 . P1 . C12 . 100.4(2) no C10 . P1 . C12 . 100.4(2) no Rh1 . P2 . C14 . 105.81(16) no Rh1 . P2 . C16 . 115.64(18) no C14 . P2 . C16 . 101.7(2) no Rh1 . P2 . C18 . 126.34(16) no C14 . P2 . C18 . 102.8(2) no C16 . P2 . C18 . 101.4(2) no Rh1 . P3 . C20 . 115.38(17) no Rh1 . P3 . C22 . 105.84(16) no C20 . P3 . C22 . 102.4(2) no Rh1 . P3 . C24 . 126.96(14) no C20 . P3 . C24 . 101.7(2) no C22 . P3 . C24 . 101.3(2) no Rh1 . O1 . C1 . 123.2(2) no O1 . C1 . C2 . 119.6(4) no O1 . C1 . C6 . 124.5(4) no C2 . C1 . C6 . 115.8(4) no C1 . C2 . C3 . 121.3(4) no C1 . C2 . H1 . 118.8 no C3 . C2 . H1 . 119.9 no C2 . C3 . C4 . 121.9(4) no C2 . C3 . H2 . 119.5 no C4 . C3 . H2 . 118.6 no C3 . C4 . C5 . 116.7(4) no C3 . C4 . C7 . 121.4(5) no C5 . C4 . C7 . 121.8(5) no C4 . C5 . C6 . 122.1(5) no C4 . C5 . H3 . 118.0 no C6 . C5 . H3 . 119.0 no C1 . C6 . C5 . 122.1(4) no C1 . C6 . H4 . 118.3 no C5 . C6 . H4 . 119.6 no C4 . C7 . H5 . 109.4 no C4 . C7 . H6 . 109.7 no H5 . C7 . H6 . 109.5 no C4 . C7 . H7 . 109.3 no H5 . C7 . H7 . 109.5 no H6 . C7 . H7 . 109.5 no P1 . C8 . C9 . 112.1(3) no P1 . C8 . H8 . 109.3 no C9 . C8 . H8 . 107.8 no P1 . C8 . H9 . 108.9 no C9 . C8 . H9 . 109.3 no H8 . C8 . H9 . 109.5 no C8 . C9 . H10 . 108.2 no C8 . C9 . H11 . 109.7 no H10 . C9 . H11 . 109.5 no C8 . C9 . H12 . 110.5 no H10 . C9 . H12 . 109.5 no H11 . C9 . H12 . 109.5 no P1 . C10 . C11 . 114.0(3) no P1 . C10 . H13 . 108.5 no C11 . C10 . H13 . 108.7 no P1 . C10 . H14 . 108.7 no C11 . C10 . H14 . 107.4 no H13 . C10 . H14 . 109.5 no C10 . C11 . H15 . 111.4 no C10 . C11 . H16 . 109.2 no H15 . C11 . H16 . 109.5 no C10 . C11 . H17 . 107.8 no H15 . C11 . H17 . 109.5 no H16 . C11 . H17 . 109.5 no P1 . C12 . C13 . 118.6(3) no P1 . C12 . H18 . 107.7 no C13 . C12 . H18 . 106.7 no P1 . C12 . H19 . 107.2 no C13 . C12 . H19 . 107.0 no H18 . C12 . H19 . 109.5 no C12 . C13 . H20 . 108.7 no C12 . C13 . H21 . 111.3 no H20 . C13 . H21 . 109.5 no C12 . C13 . H22 . 108.3 no H20 . C13 . H22 . 109.5 no H21 . C13 . H22 . 109.5 no P2 . C14 . C15 . 113.5(3) no P2 . C14 . H23 . 108.8 no C15 . C14 . H23 . 108.2 no P2 . C14 . H24 . 108.4 no C15 . C14 . H24 . 108.5 no H23 . C14 . H24 . 109.5 no C14 . C15 . H25 . 109.1 no C14 . C15 . H26 . 110.6 no H25 . C15 . H26 . 109.5 no C14 . C15 . H27 . 108.7 no H25 . C15 . H27 . 109.5 no H26 . C15 . H27 . 109.5 no P2 . C16 . C17 . 113.3(3) no P2 . C16 . H28 . 108.3 no C17 . C16 . H28 . 107.3 no P2 . C16 . H29 . 109.9 no C17 . C16 . H29 . 108.5 no H28 . C16 . H29 . 109.5 no C16 . C17 . H30 . 107.6 no C16 . C17 . H31 . 108.9 no H30 . C17 . H31 . 109.5 no C16 . C17 . H32 . 111.8 no H30 . C17 . H32 . 109.5 no H31 . C17 . H32 . 109.5 no P2 . C18 . C19 . 117.2(4) no P2 . C18 . H33 . 107.8 no C19 . C18 . H33 . 108.1 no P2 . C18 . H34 . 107.7 no C19 . C18 . H34 . 106.4 no H33 . C18 . H34 . 109.5 no C18 . C19 . H35 . 109.6 no C18 . C19 . H36 . 107.9 no H35 . C19 . H36 . 109.5 no C18 . C19 . H37 . 110.9 no H35 . C19 . H37 . 109.5 no H36 . C19 . H37 . 109.5 no P3 . C20 . C21 . 113.5(3) no P3 . C20 . H38 . 108.7 no C21 . C20 . H38 . 108.1 no P3 . C20 . H39 . 108.6 no C21 . C20 . H39 . 108.5 no H38 . C20 . H39 . 109.5 no C20 . C21 . H40 . 109.2 no C20 . C21 . H41 . 110.6 no H40 . C21 . H41 . 109.5 no C20 . C21 . H42 . 108.7 no H40 . C21 . H42 . 109.5 no H41 . C21 . H42 . 109.5 no P3 . C22 . C23 . 111.9(3) no P3 . C22 . H43 . 108.9 no C23 . C22 . H43 . 108.4 no P3 . C22 . H44 . 108.9 no C23 . C22 . H44 . 109.3 no H43 . C22 . H44 . 109.5 no C22 . C23 . H45 . 109.6 no C22 . C23 . H46 . 110.2 no H45 . C23 . H46 . 109.5 no C22 . C23 . H47 . 108.7 no H45 . C23 . H47 . 109.5 no H46 . C23 . H47 . 109.5 no P3 . C24 . C25 . 117.2(3) no P3 . C24 . H48 . 108.1 no C25 . C24 . H48 . 107.5 no P3 . C24 . H49 . 107.3 no C25 . C24 . H49 . 107.2 no H48 . C24 . H49 . 109.5 no C24 . C25 . H50 . 110.4 no C24 . C25 . H51 . 109.2 no H50 . C25 . H51 . 109.5 no C24 . C25 . H52 . 108.8 no H50 . C25 . H52 . 109.5 no H51 . C25 . H52 . 109.5 no data_form2 _database_code_depnum_ccdc_archive 'CCDC 225879' _chemical_formula_sum 'C56 H96 B5 O6 P4 Rh ' _chemical_formula_moiety 'C56 H96 B5 O6 P4 Rh ' _chemical_formula_weight 1146.22 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.300(3) _cell_length_b 27.509(6) _cell_length_c 16.606(5) _cell_angle_alpha 90 _cell_angle_beta 93.23(2) _cell_angle_gamma 90 _cell_volume 6521.7(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 17 _cell_measurement_theta_min 9.5 _cell_measurement_theta_max 13.0 _cell_measurement_temperature 296.1 _exptl_crystal_description prismatic _exptl_crystal_colour darkred _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.167 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2440.00 _exptl_absorpt_coefficient_mu 0.402 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 0.923 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 11072 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 0.8986 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.8986 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -48.48 _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 10329 _reflns_number_gt 4154 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.0670 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4154 _refine_ls_number_parameters 745 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 2.4000\s^2^(Fo) + 0.0000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.50 _refine_diff_density_min -0.36 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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 0.25404(5) 0.08136(3) 0.20567(4) 0.0658(2) Uani 1.00 1 d . . . P1 P 0.3595(2) 0.0458(1) 0.2997(2) 0.079(1) Uani 1.00 1 d . . . P2 P 0.1495(2) 0.01643(9) 0.2099(2) 0.0716(9) Uani 1.00 1 d . . . P3 P 0.1425(2) 0.1422(1) 0.1827(2) 0.088(1) Uani 1.00 1 d . . . P4 P 0.3645(2) 0.1189(1) 0.1300(2) 0.089(1) Uani 1.00 1 d . . . O1 O 0.3678(5) 0.1345(2) 0.7744(4) 0.088(3) Uani 1.00 1 d . . . O2 O 0.3735(5) 0.1286(3) 0.6281(4) 0.095(3) Uani 1.00 1 d . . . O3 O 0.2279(5) 0.1353(2) 0.6906(5) 0.096(3) Uani 1.00 1 d . . . O4 O 0.3210(5) 0.0616(2) 0.7059(4) 0.089(3) Uani 1.00 1 d . . . O5 O 0.4685(5) 0.1848(2) 0.7024(5) 0.090(3) Uani 1.00 1 d . . . O6 O 0.1578(4) 0.0581(3) 0.6907(4) 0.087(3) Uani 1.00 1 d . . . C1 C 0.3947(9) -0.0181(4) 0.3014(8) 0.119(5) Uani 1.00 1 d . . . C2 C 0.4564(8) -0.0327(4) 0.2329(9) 0.142(6) Uani 1.00 1 d . . . C3 C 0.3072(8) 0.0481(5) 0.3989(6) 0.108(5) Uani 1.00 1 d . . . C4 C 0.2869(9) 0.0984(5) 0.4271(7) 0.146(6) Uani 1.00 1 d . . . C5 C 0.4713(7) 0.0763(4) 0.3216(7) 0.099(4) Uani 1.00 1 d . . . C6 C 0.5335(8) 0.0584(5) 0.3942(7) 0.135(6) Uani 1.00 1 d . . . C7 C 0.1105(7) -0.0151(4) 0.3000(6) 0.091(4) Uani 1.00 1 d . . . C8 C 0.0511(8) 0.0152(4) 0.3546(6) 0.114(5) Uani 1.00 1 d . . . C9 C 0.2010(8) -0.0370(3) 0.1615(7) 0.094(4) Uani 1.00 1 d . . . C10 C 0.2230(9) -0.0305(5) 0.0761(8) 0.147(7) Uani 1.00 1 d . . . C11 C 0.0394(7) 0.0237(4) 0.1476(6) 0.094(4) Uani 1.00 1 d . . . C12 C -0.0215(8) -0.0202(4) 0.1317(7) 0.127(5) Uani 1.00 1 d . . . C13 C 0.0556(7) 0.1386(4) 0.2607(7) 0.106(5) Uani 1.00 1 d . . . C14 C -0.0092(9) 0.1813(5) 0.2727(9) 0.183(8) Uani 1.00 1 d . . . C15 C 0.075(1) 0.1570(8) 0.086(1) 0.188(8) Uani 1.00 1 d . . . C16 C -0.009(2) 0.147(1) 0.063(1) 0.34(2) Uani 1.00 1 d . . . C17 C 0.1906(9) 0.2034(4) 0.2026(8) 0.121(6) Uani 1.00 1 d . . . C18 C 0.238(1) 0.2090(5) 0.2858(9) 0.170(8) Uani 1.00 1 d . . . C19 C 0.3144(9) 0.1416(5) 0.0331(7) 0.121(5) Uani 1.00 1 d . . . C20 C 0.262(1) 0.1034(6) -0.0163(8) 0.162(7) Uani 1.00 1 d . . . C21 C 0.4462(8) 0.0733(4) 0.0958(7) 0.126(5) Uani 1.00 1 d . . . C22 C 0.5055(9) 0.0853(5) 0.0230(7) 0.164(7) Uani 1.00 1 d . . . C23 C 0.422(1) 0.1785(3) 0.154(1) 0.24(1) Uani 1.00 1 d . . . C24 C 0.514(1) 0.1760(6) 0.191(1) 0.36(2) Uani 1.00 1 d . . . C25 C 0.469(1) 0.1966(4) 0.8540(7) 0.084(4) Uani 1.00 1 d . . . C26 C 0.560(1) 0.1929(5) 0.8832(9) 0.110(6) Uani 1.00 1 d . . . C27 C 0.591(1) 0.2186(7) 0.953(1) 0.153(9) Uani 1.00 1 d . . . C28 C 0.531(2) 0.2498(7) 0.988(1) 0.16(1) Uani 1.00 1 d . . . C29 C 0.439(2) 0.2546(5) 0.960(1) 0.148(8) Uani 1.00 1 d . . . C30 C 0.410(1) 0.2275(5) 0.8915(9) 0.104(5) Uani 1.00 1 d . . . C31 C 0.6288(9) 0.1600(5) 0.8451(9) 0.154(7) Uani 1.00 1 d . . . C32 C 0.308(1) 0.2346(4) 0.8606(8) 0.141(6) Uani 1.00 1 d . . . C33 C 0.4807(9) 0.1822(4) 0.5508(7) 0.086(4) Uani 1.00 1 d . . . C34 C 0.430(1) 0.2138(5) 0.499(1) 0.120(6) Uani 1.00 1 d . . . C35 C 0.464(1) 0.2304(6) 0.428(1) 0.150(8) Uani 1.00 1 d . . . C36 C 0.552(2) 0.2162(6) 0.410(1) 0.160(9) Uani 1.00 1 d . . . C37 C 0.606(1) 0.1858(6) 0.458(1) 0.148(7) Uani 1.00 1 d . . . C38 C 0.569(1) 0.1691(5) 0.5296(8) 0.100(5) Uani 1.00 1 d . . . C39 C 0.333(1) 0.2295(5) 0.5193(9) 0.173(8) Uani 1.00 1 d . . . C40 C 0.6246(9) 0.1335(5) 0.5812(8) 0.153(7) Uani 1.00 1 d . . . C41 C 0.0482(7) 0.1301(3) 0.6800(7) 0.069(4) Uani 1.00 1 d . . . C42 C -0.0068(9) 0.1282(4) 0.6083(7) 0.080(4) Uani 1.00 1 d . . . C43 C -0.099(1) 0.1456(4) 0.6067(8) 0.107(5) Uani 1.00 1 d . . . C44 C -0.1327(9) 0.1632(4) 0.676(1) 0.113(6) Uani 1.00 1 d . . . C45 C -0.0803(9) 0.1663(4) 0.7450(8) 0.103(5) Uani 1.00 1 d . . . C46 C 0.0098(8) 0.1494(3) 0.7488(8) 0.082(4) Uani 1.00 1 d . . . C47 C 0.0333(8) 0.1094(4) 0.5335(7) 0.111(5) Uani 1.00 1 d . . . C48 C 0.0692(8) 0.1521(4) 0.8289(7) 0.114(5) Uani 1.00 1 d . . . C49 C 0.2449(7) -0.0209(4) 0.7139(8) 0.072(4) Uani 1.00 1 d . . . C50 C 0.2192(7) -0.0522(4) 0.6492(8) 0.081(4) Uani 1.00 1 d . . . C51 C 0.2177(9) -0.1020(6) 0.659(1) 0.126(7) Uani 1.00 1 d . . . C52 C 0.240(1) -0.1212(5) 0.733(1) 0.146(8) Uani 1.00 1 d . . . C53 C 0.2658(9) -0.0919(6) 0.798(1) 0.130(7) Uani 1.00 1 d . . . C54 C 0.2669(7) -0.0413(5) 0.7886(9) 0.095(5) Uani 1.00 1 d . . . C55 C 0.1969(8) -0.0318(4) 0.5658(7) 0.121(5) Uani 1.00 1 d . . . C56 C 0.2923(8) -0.0093(5) 0.8597(7) 0.123(5) Uani 1.00 1 d . . . B1 B 0.3234(9) 0.1157(5) 0.6983(9) 0.083(5) Uani 1.00 1 d . . . B2 B 0.433(1) 0.1699(4) 0.7730(8) 0.080(5) Uani 1.00 1 d . . . B3 B 0.4378(9) 0.1642(5) 0.6292(9) 0.082(5) Uani 1.00 1 d . . . B4 B 0.151(1) 0.1086(5) 0.6864(7) 0.079(5) Uani 1.00 1 d . . . B5 B 0.244(1) 0.0364(5) 0.7020(7) 0.072(4) Uani 1.00 1 d . . . H1 H 0.4289(9) -0.0245(4) 0.3510(8) 0.140(5) Uiso 1.00 1 c . . . H2 H 0.3401(9) -0.0378(4) 0.2975(8) 0.140(5) Uiso 1.00 1 c . . . H3 H 0.4730(8) -0.0661(4) 0.2358(9) 0.170(6) Uiso 1.00 1 c . . . H4 H 0.4228(8) -0.0264(4) 0.1830(9) 0.170(6) Uiso 1.00 1 c . . . H5 H 0.5115(8) -0.0134(4) 0.2367(9) 0.170(6) Uiso 1.00 1 c . . . H6 H 0.2498(8) 0.0306(5) 0.3956(6) 0.129(5) Uiso 1.00 1 c . . . H7 H 0.3493(8) 0.0333(5) 0.4378(6) 0.129(5) Uiso 1.00 1 c . . . H8 H 0.3439(9) 0.1162(5) 0.4302(7) 0.176(6) Uiso 1.00 1 c . . . H9 H 0.2439(9) 0.1133(5) 0.3891(7) 0.176(6) Uiso 1.00 1 c . . . H10 H 0.2611(9) 0.0980(5) 0.4786(7) 0.176(6) Uiso 1.00 1 c . . . H11 H 0.5071(7) 0.0726(4) 0.2755(7) 0.118(4) Uiso 1.00 1 c . . . H12 H 0.4590(7) 0.1099(4) 0.3298(7) 0.118(4) Uiso 1.00 1 c . . . H13 H 0.4993(8) 0.0618(5) 0.4412(7) 0.160(6) Uiso 1.00 1 c . . . H14 H 0.5483(8) 0.0251(5) 0.3867(7) 0.160(6) Uiso 1.00 1 c . . . H15 H 0.5898(8) 0.0767(5) 0.4002(7) 0.160(6) Uiso 1.00 1 c . . . H16 H 0.0749(7) -0.0428(4) 0.2832(6) 0.110(4) Uiso 1.00 1 c . . . H17 H 0.1647(7) -0.0252(4) 0.3313(6) 0.109(4) Uiso 1.00 1 c . . . H18 H 0.0859(8) 0.0432(4) 0.3715(6) 0.138(5) Uiso 1.00 1 c . . . H19 H -0.0040(8) 0.0249(4) 0.3242(6) 0.138(5) Uiso 1.00 1 c . . . H20 H 0.0345(8) -0.0027(4) 0.4006(6) 0.138(5) Uiso 1.00 1 c . . . H21 H 0.2578(8) -0.0450(3) 0.1909(7) 0.113(4) Uiso 1.00 1 c . . . H22 H 0.1584(8) -0.0634(3) 0.1636(7) 0.113(4) Uiso 1.00 1 c . . . H23 H 0.2498(9) -0.0591(5) 0.0553(8) 0.179(6) Uiso 1.00 1 c . . . H24 H 0.1667(9) -0.0229(5) 0.0455(8) 0.179(6) Uiso 1.00 1 c . . . H25 H 0.2658(9) -0.0042(5) 0.0729(8) 0.179(6) Uiso 1.00 1 c . . . H26 H 0.0026(7) 0.0471(4) 0.1738(6) 0.111(4) Uiso 1.00 1 c . . . H27 H 0.0548(7) 0.0359(4) 0.0965(6) 0.111(4) Uiso 1.00 1 c . . . H28 H -0.0400(8) -0.0323(4) 0.1820(7) 0.152(5) Uiso 1.00 1 c . . . H29 H -0.0756(8) -0.0124(4) 0.0984(7) 0.152(5) Uiso 1.00 1 c . . . H30 H 0.0140(8) -0.0442(4) 0.1060(7) 0.152(5) Uiso 1.00 1 c . . . H31 H 0.0159(7) 0.1118(4) 0.2468(7) 0.129(5) Uiso 1.00 1 c . . . H32 H 0.0884(7) 0.1324(4) 0.3110(7) 0.129(5) Uiso 1.00 1 c . . . H33 H 0.0289(9) 0.2087(5) 0.2866(9) 0.223(8) Uiso 1.00 1 c . . . H34 H -0.0444(9) 0.1876(5) 0.2236(9) 0.223(8) Uiso 1.00 1 c . . . H35 H -0.0506(9) 0.1753(5) 0.3144(9) 0.223(8) Uiso 1.00 1 c . . . H36 H 0.075(1) 0.1915(8) 0.085(1) 0.22(1) Uiso 1.00 1 c . . . H37 H 0.112(1) 0.1451(8) 0.044(1) 0.22(1) Uiso 1.00 1 c . . . H38 H -0.050(2) 0.160(1) 0.101(1) 0.41(2) Uiso 1.00 1 c . . . H39 H -0.027(2) 0.159(1) 0.011(1) 0.41(2) Uiso 1.00 1 c . . . H40 H -0.013(2) 0.113(1) 0.063(1) 0.41(2) Uiso 1.00 1 c . . . H41 H 0.2348(9) 0.2107(4) 0.1637(8) 0.147(5) Uiso 1.00 1 c . . . H42 H 0.1408(9) 0.2263(4) 0.1982(8) 0.147(5) Uiso 1.00 1 c . . . H43 H 0.194(1) 0.2018(5) 0.3250(9) 0.205(7) Uiso 1.00 1 c . . . H44 H 0.289(1) 0.1864(5) 0.2905(9) 0.205(7) Uiso 1.00 1 c . . . H45 H 0.262(1) 0.2410(5) 0.2944(9) 0.205(7) Uiso 1.00 1 c . . . H46 H 0.2721(9) 0.1673(5) 0.0428(7) 0.146(5) Uiso 1.00 1 c . . . H47 H 0.3640(9) 0.1536(5) 0.0030(7) 0.146(5) Uiso 1.00 1 c . . . H48 H 0.212(1) 0.0914(6) 0.0136(8) 0.194(7) Uiso 1.00 1 c . . . H49 H 0.237(1) 0.1162(6) -0.0662(8) 0.194(7) Uiso 1.00 1 c . . . H50 H 0.304(1) 0.0777(6) -0.0261(8) 0.194(7) Uiso 1.00 1 c . . . H51 H 0.4893(8) 0.0663(4) 0.1400(7) 0.154(6) Uiso 1.00 1 c . . . H52 H 0.4107(8) 0.0450(4) 0.0822(7) 0.154(6) Uiso 1.00 1 c . . . H53 H 0.5460(9) 0.0591(5) 0.0116(7) 0.199(7) Uiso 1.00 1 c . . . H54 H 0.4640(9) 0.0913(5) -0.0226(7) 0.199(7) Uiso 1.00 1 c . . . H55 H 0.5416(9) 0.1136(5) 0.0350(7) 0.199(7) Uiso 1.00 1 c . . . H61 H 0.653(1) 0.2150(7) 0.976(1) 0.182(8) Uiso 1.00 1 c . . . H62 H 0.553(2) 0.2678(7) 1.035(1) 0.19(1) Uiso 1.00 1 c . . . H63 H 0.399(2) 0.2761(5) 0.987(1) 0.180(8) Uiso 1.00 1 c . . . H64 H 0.6486(9) 0.1351(5) 0.8820(9) 0.182(7) Uiso 1.00 1 c . . . H65 H 0.5980(9) 0.1457(5) 0.7987(9) 0.182(7) Uiso 1.00 1 c . . . H66 H 0.6818(9) 0.1778(5) 0.8296(9) 0.182(7) Uiso 1.00 1 c . . . H67 H 0.278(1) 0.2574(4) 0.8931(8) 0.172(6) Uiso 1.00 1 c . . . H68 H 0.307(1) 0.2459(4) 0.8065(8) 0.172(6) Uiso 1.00 1 c . . . H69 H 0.277(1) 0.2041(4) 0.8625(8) 0.172(6) Uiso 1.00 1 c . . . H70 H 0.429(1) 0.2509(6) 0.391(1) 0.180(7) Uiso 1.00 1 c . . . H71 H 0.577(2) 0.2282(6) 0.362(1) 0.192(9) Uiso 1.00 1 c . . . H72 H 0.666(1) 0.1758(6) 0.442(1) 0.181(7) Uiso 1.00 1 c . . . H73 H 0.329(1) 0.2639(5) 0.5229(9) 0.205(7) Uiso 1.00 1 c . . . H74 H 0.288(1) 0.2181(5) 0.4791(9) 0.205(7) Uiso 1.00 1 c . . . H75 H 0.320(1) 0.2155(5) 0.5698(9) 0.205(7) Uiso 1.00 1 c . . . H76 H 0.5912(9) 0.1037(5) 0.5824(8) 0.185(7) Uiso 1.00 1 c . . . H77 H 0.6842(9) 0.1281(5) 0.5604(8) 0.185(7) Uiso 1.00 1 c . . . H78 H 0.6326(9) 0.1463(5) 0.6343(8) 0.185(7) Uiso 1.00 1 c . . . H79 H -0.137(1) 0.1450(4) 0.5579(8) 0.128(5) Uiso 1.00 1 c . . . H80 H -0.1958(9) 0.1742(4) 0.675(1) 0.135(5) Uiso 1.00 1 c . . . H81 H -0.1059(9) 0.1797(4) 0.7916(8) 0.123(5) Uiso 1.00 1 c . . . H82 H -0.0033(8) 0.0826(4) 0.5140(7) 0.133(5) Uiso 1.00 1 c . . . H83 H 0.0324(8) 0.1342(4) 0.4937(7) 0.133(5) Uiso 1.00 1 c . . . H84 H 0.0960(8) 0.0990(4) 0.5452(7) 0.133(5) Uiso 1.00 1 c . . . H85 H 0.0395(8) 0.1336(4) 0.8685(7) 0.136(5) Uiso 1.00 1 c . . . H86 H 0.1298(8) 0.1392(4) 0.8217(7) 0.136(5) Uiso 1.00 1 c . . . H87 H 0.0746(8) 0.1849(4) 0.8461(7) 0.136(5) Uiso 1.00 1 c . . . H88 H 0.2003(9) -0.1230(6) 0.615(1) 0.151(6) Uiso 1.00 1 c . . . H89 H 0.241(1) -0.1554(5) 0.740(1) 0.176(8) Uiso 1.00 1 c . . . H90 H 0.2811(9) -0.1060(6) 0.850(1) 0.156(6) Uiso 1.00 1 c . . . H91 H 0.2011(8) 0.0027(4) 0.5686(7) 0.146(5) Uiso 1.00 1 c . . . H92 H 0.2408(8) -0.0437(4) 0.5298(7) 0.146(5) Uiso 1.00 1 c . . . H93 H 0.1354(8) -0.0408(4) 0.5469(7) 0.146(5) Uiso 1.00 1 c . . . H94 H 0.3054(8) -0.0281(5) 0.9070(7) 0.147(5) Uiso 1.00 1 c . . . H95 H 0.3460(8) 0.0092(5) 0.8482(7) 0.147(5) Uiso 1.00 1 c . . . H96 H 0.2414(8) 0.0120(5) 0.8680(7) 0.147(5) Uiso 1.00 1 c . . . H56 H 0.415(1) 0.2001(3) 0.110(1) 0.29(1) Uiso 1.00 1 c . . . H57 H 0.389(1) 0.1910(3) 0.198(1) 0.29(1) Uiso 1.00 1 c . . . H58 H 0.524(1) 0.1559(6) 0.237(1) 0.43(2) Uiso 1.00 1 c . . . H59 H 0.550(1) 0.1636(6) 0.148(1) 0.43(2) Uiso 1.00 1 c . . . H60 H 0.535(1) 0.2081(6) 0.203(1) 0.43(2) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.0716(5) 0.0592(5) 0.0676(5) -0.0024(5) 0.0138(4) 0.0061(5) P1 0.074(2) 0.082(2) 0.080(2) -0.009(2) 0.003(2) 0.015(2) P2 0.073(2) 0.067(2) 0.076(2) -0.004(1) 0.010(1) 0.003(1) P3 0.089(2) 0.072(2) 0.103(2) 0.008(2) 0.017(2) 0.005(2) P4 0.092(2) 0.083(2) 0.094(2) -0.010(2) 0.023(2) 0.024(2) O1 0.086(5) 0.074(5) 0.108(6) -0.020(4) 0.023(4) -0.008(4) O2 0.083(5) 0.096(6) 0.107(6) -0.036(5) 0.008(4) -0.012(4) O3 0.063(5) 0.062(5) 0.163(7) -0.015(4) 0.008(5) 0.000(4) O4 0.055(5) 0.070(5) 0.143(7) -0.008(4) 0.008(4) -0.012(4) O5 0.096(6) 0.084(5) 0.091(6) -0.030(4) 0.003(5) -0.002(5) O6 0.050(5) 0.064(5) 0.146(7) -0.007(4) 0.006(4) -0.007(4) C1 0.10(1) 0.092(9) 0.16(1) 0.000(8) -0.034(9) 0.036(9) C2 0.10(1) 0.10(1) 0.23(2) 0.025(8) -0.01(1) 0.01(1) C3 0.095(9) 0.15(1) 0.082(8) -0.032(9) 0.000(7) 0.024(8) C4 0.15(1) 0.19(2) 0.10(1) -0.01(1) 0.018(9) -0.03(1) C5 0.070(7) 0.112(9) 0.112(9) -0.014(7) -0.007(6) 0.023(8) C6 0.088(9) 0.17(1) 0.14(1) -0.032(9) -0.019(9) 0.01(1) C7 0.092(8) 0.091(8) 0.091(8) -0.021(7) 0.014(7) 0.016(7) C8 0.11(1) 0.13(1) 0.096(9) -0.031(8) 0.028(8) -0.002(8) C9 0.099(9) 0.077(8) 0.107(9) 0.006(6) 0.003(7) -0.015(7) C10 0.16(1) 0.15(1) 0.14(1) 0.01(1) 0.05(1) -0.02(1) C11 0.078(8) 0.082(8) 0.118(9) -0.013(6) -0.018(7) -0.012(7) C12 0.098(9) 0.13(1) 0.16(1) -0.025(8) -0.014(8) -0.017(9) C13 0.094(9) 0.078(8) 0.15(1) 0.018(7) 0.037(8) -0.014(7) C14 0.15(1) 0.14(1) 0.26(2) 0.02(1) 0.08(1) -0.04(1) C15 0.09(1) 0.32(2) 0.14(1) 0.06(1) -0.02(1) 0.02(1) C16 0.23(3) 0.57(5) 0.23(3) 0.07(3) -0.01(2) 0.17(3) C17 0.14(1) 0.068(8) 0.16(1) -0.003(8) 0.03(1) 0.006(8) C18 0.17(2) 0.15(1) 0.20(2) -0.03(1) 0.02(1) -0.03(1) C19 0.12(1) 0.14(1) 0.10(1) 0.010(9) 0.021(8) 0.053(9) C20 0.16(1) 0.23(2) 0.10(1) 0.02(1) -0.01(1) 0.01(1) C21 0.101(9) 0.16(1) 0.12(1) 0.033(9) 0.062(8) 0.040(9) C22 0.14(1) 0.23(2) 0.13(1) 0.04(1) 0.07(1) 0.04(1) C23 0.16(2) 0.33(3) 0.23(2) -0.07(2) 0.04(2) 0.12(2) C24 0.45(4) 0.39(4) 0.22(3) -0.12(3) -0.04(3) 0.10(3) C25 0.11(1) 0.058(7) 0.085(9) -0.028(7) 0.013(8) 0.008(6) C26 0.12(1) 0.08(1) 0.12(1) -0.05(1) -0.03(1) 0.008(8) C27 0.15(2) 0.13(2) 0.17(2) -0.06(1) -0.04(1) 0.03(1) C28 0.22(3) 0.13(2) 0.12(1) -0.07(2) -0.01(2) 0.02(1) C29 0.26(2) 0.07(1) 0.11(1) -0.04(1) 0.07(1) -0.01(1) C30 0.14(1) 0.058(8) 0.11(1) -0.027(9) 0.04(1) -0.007(8) C31 0.09(1) 0.14(1) 0.23(2) 0.01(1) -0.04(1) 0.00(1) C32 0.15(1) 0.09(1) 0.18(1) 0.01(1) 0.06(1) -0.026(9) C33 0.085(9) 0.079(8) 0.091(9) -0.017(7) -0.003(8) 0.010(7) C34 0.12(1) 0.12(1) 0.12(1) -0.02(1) -0.01(1) 0.00(1) C35 0.19(2) 0.13(1) 0.13(2) 0.01(1) -0.00(1) 0.04(1) C36 0.24(2) 0.12(1) 0.12(1) -0.03(2) 0.02(2) 0.02(1) C37 0.16(2) 0.13(1) 0.16(2) -0.04(1) 0.07(1) 0.01(1) C38 0.10(1) 0.096(9) 0.11(1) -0.018(8) 0.025(9) 0.009(8) C39 0.15(1) 0.14(1) 0.22(2) 0.03(1) -0.03(1) 0.04(1) C40 0.12(1) 0.19(1) 0.16(1) 0.03(1) 0.03(1) 0.03(1) C41 0.066(7) 0.057(7) 0.086(8) 0.001(6) 0.011(7) 0.004(6) C42 0.084(9) 0.066(7) 0.090(9) -0.001(6) -0.004(8) 0.006(6) C43 0.10(1) 0.10(1) 0.11(1) 0.022(8) -0.011(9) -0.002(8) C44 0.068(9) 0.10(1) 0.17(1) 0.023(7) -0.01(1) -0.02(1) C45 0.09(1) 0.094(9) 0.13(1) 0.009(8) -0.001(9) -0.037(8) C46 0.076(9) 0.051(6) 0.12(1) 0.002(6) -0.011(8) 0.002(6) C47 0.11(1) 0.12(1) 0.104(9) 0.001(8) -0.001(8) 0.003(8) C48 0.10(1) 0.11(1) 0.12(1) 0.000(8) -0.006(8) -0.018(8) C49 0.059(7) 0.072(7) 0.088(8) 0.000(6) 0.025(6) -0.011(8) C50 0.065(7) 0.069(9) 0.11(1) 0.001(6) 0.015(7) -0.017(8) C51 0.11(1) 0.08(1) 0.19(2) 0.006(9) 0.00(1) -0.02(1) C52 0.15(1) 0.053(9) 0.24(2) 0.004(9) 0.02(2) 0.00(1) C53 0.12(1) 0.11(1) 0.16(2) 0.02(1) 0.02(1) 0.04(1) C54 0.087(9) 0.10(1) 0.10(1) 0.007(7) 0.015(8) 0.004(9) C55 0.11(1) 0.13(1) 0.12(1) -0.007(8) 0.011(8) -0.038(9) C56 0.11(1) 0.17(1) 0.092(9) 0.023(9) 0.003(8) 0.012(9) B1 0.07(1) 0.07(1) 0.11(1) -0.015(8) 0.008(9) -0.007(9) B2 0.09(1) 0.054(8) 0.10(1) 0.000(7) 0.002(8) -0.002(8) B3 0.061(9) 0.071(9) 0.11(1) 0.001(7) 0.004(8) -0.006(9) B4 0.10(1) 0.060(9) 0.079(9) -0.007(9) 0.003(8) -0.020(7) B5 0.062(9) 0.081(9) 0.073(8) -0.010(8) 0.002(6) -0.016(7) _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction CrystalStructure _computing_structure_solution DirectMethod _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.10' _computing_molecular_graphics ? _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rh1 . P1 . 2.324(3) yes Rh1 . P2 . 2.333(3) yes Rh1 . P3 . 2.328(3) yes Rh1 . P4 . 2.315(3) yes P1 . C1 . 1.827(11) no P1 . C3 . 1.85(1) no P1 . C5 . 1.825(9) no P2 . C7 . 1.843(9) no P2 . C9 . 1.848(9) no P2 . C11 . 1.845(9) no P3 . C13 . 1.85(1) no P3 . C15 . 1.868(15) no P3 . C17 . 1.843(11) no P4 . C19 . 1.834(11) no P4 . C21 . 1.83(1) no P4 . C23 . 1.870(8) no O1 . B1 . 1.475(14) yes O1 . B2 . 1.345(13) yes O2 . B1 . 1.446(14) yes O2 . B3 . 1.344(13) yes O3 . B1 . 1.466(14) yes O3 . B4 . 1.322(13) yes O4 . B1 . 1.495(13) yes O4 . B5 . 1.302(12) yes O5 . B2 . 1.370(13) yes O5 . B3 . 1.388(14) yes O6 . B4 . 1.395(12) yes O6 . B5 . 1.370(13) yes C1 . C2 . 1.532(14) yes C1 . H1 . 0.95 no C1 . H2 . 0.95 no C2 . H3 . 0.95 no C2 . H4 . 0.95 no C2 . H5 . 0.95 no C3 . C4 . 1.493(14) no C3 . H6 . 0.95 no C3 . H7 . 0.95 no C4 . H8 . 0.95 no C4 . H9 . 0.95 no C4 . H10 . 0.95 no C5 . C6 . 1.538(13) no C5 . H11 . 0.95 no C5 . H12 . 0.95 no C6 . H13 . 0.95 no C6 . H14 . 0.95 no C6 . H15 . 0.95 no C7 . C8 . 1.524(12) no C7 . H16 . 0.95 no C7 . H17 . 0.95 no C8 . H18 . 0.95 no C8 . H19 . 0.95 no C8 . H20 . 0.95 no C9 . C10 . 1.479(13) no C9 . H21 . 0.95 no C9 . H22 . 0.95 no C10 . H23 . 0.95 no C10 . H24 . 0.95 no C10 . H25 . 0.95 no C11 . C12 . 1.504(12) no C11 . H26 . 0.95 no C11 . H27 . 0.95 no C12 . H28 . 0.95 no C12 . H29 . 0.95 no C12 . H30 . 0.95 no C13 . C14 . 1.516(13) no C13 . H31 . 0.95 no C13 . H32 . 0.95 no C14 . H33 . 0.95 no C14 . H34 . 0.95 no C14 . H35 . 0.95 no C15 . C16 . 1.27(2) no C15 . H36 . 0.95 no C15 . H37 . 0.95 no C16 . H38 . 0.95 no C16 . H39 . 0.95 no C16 . H40 . 0.95 no C17 . C18 . 1.514(15) no C17 . H41 . 0.95 no C17 . H42 . 0.95 no C18 . H43 . 0.95 no C18 . H44 . 0.95 no C18 . H45 . 0.95 no C19 . C20 . 1.506(15) no C19 . H46 . 0.95 no C19 . H47 . 0.95 no C20 . H48 . 0.95 no C20 . H49 . 0.95 no C20 . H50 . 0.95 no C21 . C22 . 1.551(13) no C21 . H51 . 0.95 no C21 . H52 . 0.95 no C22 . H53 . 0.95 no C22 . H54 . 0.95 no C22 . H55 . 0.95 no C23 . C24 . 1.422(9) no C23 . H56 . 0.95 no C23 . H57 . 0.95 no C24 . H58 . 0.95 no C24 . H59 . 0.95 no C24 . H60 . 0.95 no C25 . C26 . 1.369(15) no C25 . C30 . 1.372(14) no C25 . B2 . 1.593(16) no C26 . C27 . 1.408(19) no C26 . C31 . 1.503(16) no C27 . C28 . 1.37(2) no C27 . H61 . 0.95 no C28 . C29 . 1.37(2) no C28 . H62 . 0.95 no C29 . C30 . 1.406(18) no C29 . H63 . 0.95 no C30 . C32 . 1.526(16) no C31 . H64 . 0.95 no C31 . H65 . 0.95 no C31 . H66 . 0.95 no C32 . H67 . 0.95 no C32 . H68 . 0.95 no C32 . H69 . 0.95 no C33 . C34 . 1.399(16) no C33 . C38 . 1.383(14) no C33 . B3 . 1.551(16) no C34 . C35 . 1.390(18) no C34 . C39 . 1.501(16) no C35 . C36 . 1.366(19) no C35 . H70 . 0.95 no C36 . C37 . 1.362(19) no C36 . H71 . 0.95 no C37 . C38 . 1.400(16) no C37 . H72 . 0.95 no C38 . C40 . 1.497(15) no C39 . H73 . 0.95 no C39 . H74 . 0.95 no C39 . H75 . 0.95 no C40 . H76 . 0.95 no C40 . H77 . 0.95 no C40 . H78 . 0.95 no C41 . C42 . 1.390(13) no C41 . C46 . 1.401(13) no C41 . B4 . 1.581(15) no C42 . C43 . 1.401(14) no C42 . C47 . 1.490(13) no C43 . C44 . 1.358(15) no C43 . H79 . 0.95 no C44 . C45 . 1.339(14) no C44 . H80 . 0.95 no C45 . C46 . 1.367(13) no C45 . H81 . 0.95 no C46 . C48 . 1.538(13) no C47 . H82 . 0.95 no C47 . H83 . 0.95 no C47 . H84 . 0.95 no C48 . H85 . 0.95 no C48 . H86 . 0.95 no C48 . H87 . 0.95 no C49 . C50 . 1.411(13) no C49 . C54 . 1.382(13) no C49 . B5 . 1.587(15) no C50 . C51 . 1.379(15) no C50 . C55 . 1.511(14) no C51 . C52 . 1.359(18) no C51 . H88 . 0.95 no C52 . C53 . 1.386(18) no C52 . H89 . 0.95 no C53 . C54 . 1.402(16) no C53 . H90 . 0.95 no C54 . C56 . 1.501(14) no C55 . H91 . 0.95 no C55 . H92 . 0.95 no C55 . H93 . 0.95 no C56 . H94 . 0.95 no C56 . H95 . 0.95 no C56 . H96 . 0.95 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 . Rh1 . P2 . 92.9(1) yes P1 . Rh1 . P3 . 145.58(11) yes P2 . Rh1 . P3 . 96.9(1) yes P1 . Rh1 . P4 . 96.63(11) yes P2 . Rh1 . P4 . 144.62(11) yes P3 . Rh1 . P4 . 94.18(11) yes Rh1 . P1 . C1 . 125.6(4) no Rh1 . P1 . C3 . 107.7(4) no C1 . P1 . C3 . 98.3(6) no Rh1 . P1 . C5 . 118.0(3) no C1 . P1 . C5 . 101.7(5) no C3 . P1 . C5 . 101.6(5) no Rh1 . P2 . C7 . 127.5(3) no Rh1 . P2 . C9 . 108.9(4) no C7 . P2 . C9 . 97.2(5) no Rh1 . P2 . C11 . 115.3(3) no C7 . P2 . C11 . 102.7(5) no C9 . P2 . C11 . 101.0(5) no Rh1 . P3 . C13 . 109.2(4) no Rh1 . P3 . C15 . 127.7(6) no C13 . P3 . C15 . 106.3(6) no Rh1 . P3 . C17 . 112.5(4) no C13 . P3 . C17 . 100.5(5) no C15 . P3 . C17 . 97.1(8) no Rh1 . P4 . C19 . 112.6(4) no Rh1 . P4 . C21 . 109.3(4) no C19 . P4 . C21 . 100.8(6) no Rh1 . P4 . C23 . 125.4(6) no C19 . P4 . C23 . 92.1(7) no C21 . P4 . C23 . 112.8(6) no B1 . O1 . B2 . 120.1(9) no B1 . O2 . B3 . 122.5(10) no B1 . O3 . B4 . 124.7(9) no B1 . O4 . B5 . 123.4(9) no B2 . O5 . B3 . 120.8(9) no B4 . O6 . B5 . 120.1(9) no P1 . C1 . C2 . 114.2(8) no P1 . C1 . H1 . 108.6 no C2 . C1 . H1 . 107.7 no P1 . C1 . H2 . 109.0 no C2 . C1 . H2 . 107.7 no H1 . C1 . H2 . 109.5 no C1 . C2 . H3 . 111.7 no C1 . C2 . H4 . 108.3 no H3 . C2 . H4 . 109.5 no C1 . C2 . H5 . 108.4 no H3 . C2 . H5 . 109.5 no H4 . C2 . H5 . 109.5 no P1 . C3 . C4 . 114.1(8) no P1 . C3 . H6 . 108.9 no C4 . C3 . H6 . 107.7 no P1 . C3 . H7 . 108.6 no C4 . C3 . H7 . 108.0 no H6 . C3 . H7 . 109.5 no C3 . C4 . H8 . 108.3 no C3 . C4 . H9 . 108.7 no H8 . C4 . H9 . 109.5 no C3 . C4 . H10 . 111.4 no H8 . C4 . H10 . 109.5 no H9 . C4 . H10 . 109.5 no P1 . C5 . C6 . 118.0(7) no P1 . C5 . H11 . 107.1 no C6 . C5 . H11 . 106.5 no P1 . C5 . H12 . 107.9 no C6 . C5 . H12 . 107.7 no H11 . C5 . H12 . 109.5 no C5 . C6 . H13 . 108.0 no C5 . C6 . H14 . 109.3 no H13 . C6 . H14 . 109.5 no C5 . C6 . H15 . 111.1 no H13 . C6 . H15 . 109.5 no H14 . C6 . H15 . 109.5 no P2 . C7 . C8 . 115.5(7) no P2 . C7 . H16 . 108.7 no C8 . C7 . H16 . 107.8 no P2 . C7 . H17 . 107.9 no C8 . C7 . H17 . 107.4 no H16 . C7 . H17 . 109.5 no C7 . C8 . H18 . 108.6 no C7 . C8 . H19 . 108.2 no H18 . C8 . H19 . 109.5 no C7 . C8 . H20 . 111.6 no H18 . C8 . H20 . 109.5 no H19 . C8 . H20 . 109.5 no P2 . C9 . C10 . 115.6(8) no P2 . C9 . H21 . 108.2 no C10 . C9 . H21 . 107.5 no P2 . C9 . H22 . 108.6 no C10 . C9 . H22 . 107.4 no H21 . C9 . H22 . 109.5 no C9 . C10 . H23 . 111.2 no C9 . C10 . H24 . 108.7 no H23 . C10 . H24 . 109.5 no C9 . C10 . H25 . 108.6 no H23 . C10 . H25 . 109.5 no H24 . C10 . H25 . 109.5 no P2 . C11 . C12 . 118.6(8) no P2 . C11 . H26 . 107.1 no C12 . C11 . H26 . 107.0 no P2 . C11 . H27 . 107.8 no C12 . C11 . H27 . 106.7 no H26 . C11 . H27 . 109.5 no C11 . C12 . H28 . 108.3 no C11 . C12 . H29 . 111.4 no H28 . C12 . H29 . 109.5 no C11 . C12 . H30 . 108.6 no H28 . C12 . H30 . 109.5 no H29 . C12 . H30 . 109.5 no P3 . C13 . C14 . 119.4(9) no P3 . C13 . H31 . 106.7 no C14 . C13 . H31 . 105.8 no P3 . C13 . H32 . 107.9 no C14 . C13 . H32 . 107.3 no H31 . C13 . H32 . 109.5 no C13 . C14 . H33 . 107.5 no C13 . C14 . H34 . 109.0 no H33 . C14 . H34 . 109.5 no C13 . C14 . H35 . 111.9 no H33 . C14 . H35 . 109.5 no H34 . C14 . H35 . 109.5 no P3 . C15 . C16 . 129.9(18) no P3 . C15 . H36 . 103.9 no C16 . C15 . H36 . 101.4 no P3 . C15 . H37 . 106.3 no C16 . C15 . H37 . 104.8 no H36 . C15 . H37 . 109.5 no C15 . C16 . H38 . 109.2 no C15 . C16 . H39 . 113.7 no H38 . C16 . H39 . 109.5 no C15 . C16 . H40 . 105.4 no H38 . C16 . H40 . 109.5 no H39 . C16 . H40 . 109.5 no P3 . C17 . C18 . 113.6(9) no P3 . C17 . H41 . 109.0 no C18 . C17 . H41 . 108.4 no P3 . C17 . H42 . 108.8 no C18 . C17 . H42 . 107.5 no H41 . C17 . H42 . 109.5 no C17 . C18 . H43 . 108.8 no C17 . C18 . H44 . 107.9 no H43 . C18 . H44 . 109.5 no C17 . C18 . H45 . 111.6 no H43 . C18 . H45 . 109.5 no H44 . C18 . H45 . 109.5 no P4 . C19 . C20 . 113.4(9) no P4 . C19 . H46 . 109.0 no C20 . C19 . H46 . 107.9 no P4 . C19 . H47 . 108.3 no C20 . C19 . H47 . 108.6 no H46 . C19 . H47 . 109.5 no C19 . C20 . H48 . 108.8 no C19 . C20 . H49 . 111.4 no H48 . C20 . H49 . 109.5 no C19 . C20 . H50 . 108.2 no H48 . C20 . H50 . 109.5 no H49 . C20 . H50 . 109.5 no P4 . C21 . C22 . 118.9(9) no P4 . C21 . H51 . 107.2 no C22 . C21 . H51 . 106.6 no P4 . C21 . H52 . 107.0 no C22 . C21 . H52 . 107.4 no H51 . C21 . H52 . 109.5 no C21 . C22 . H53 . 111.1 no C21 . C22 . H54 . 108.3 no H53 . C22 . H54 . 109.5 no C21 . C22 . H55 . 109.0 no H53 . C22 . H55 . 109.5 no H54 . C22 . H55 . 109.5 no P4 . C23 . C24 . 116.00(4) no P4 . C23 . H56 . 110.9 no C24 . C23 . H56 . 114.2 no P4 . C23 . H57 . 104.8 no C24 . C23 . H57 . 100.3 no H56 . C23 . H57 . 109.5 no C23 . C24 . H58 . 116.9 no C23 . C24 . H59 . 102.8 no H58 . C24 . H59 . 109.5 no C23 . C24 . H60 . 108.4 no H58 . C24 . H60 . 109.5 no H59 . C24 . H60 . 109.5 no C26 . C25 . C30 . 118.9(13) no C26 . C25 . B2 . 121.5(13) no C30 . C25 . B2 . 119.3(13) no C25 . C26 . C27 . 120.2(16) no C25 . C26 . C31 . 122.0(13) no C27 . C26 . C31 . 117.8(17) no C26 . C27 . C28 . 119.4(21) no C26 . C27 . H61 . 121.5 no C28 . C27 . H61 . 119.1 no C27 . C28 . C29 . 121.6(24) no C27 . C28 . H62 . 119.3 no C29 . C28 . H62 . 119.1 no C28 . C29 . C30 . 117.4(20) no C28 . C29 . H63 . 119.6 no C30 . C29 . H63 . 122.9 no C25 . C30 . C29 . 122.3(15) no C25 . C30 . C32 . 121.6(13) no C29 . C30 . C32 . 116.1(16) no C26 . C31 . H64 . 109.9 no C26 . C31 . H65 . 107.8 no H64 . C31 . H65 . 109.5 no C26 . C31 . H66 . 110.7 no H64 . C31 . H66 . 109.5 no H65 . C31 . H66 . 109.5 no C30 . C32 . H67 . 110.7 no C30 . C32 . H68 . 109.4 no H67 . C32 . H68 . 109.5 no C30 . C32 . H69 . 108.2 no H67 . C32 . H69 . 109.5 no H68 . C32 . H69 . 109.5 no C34 . C33 . C38 . 117.4(12) no C34 . C33 . B3 . 119.7(13) no C38 . C33 . B3 . 122.9(12) no C33 . C34 . C35 . 121.9(15) no C33 . C34 . C39 . 119.8(15) no C35 . C34 . C39 . 118.3(16) no C34 . C35 . C36 . 118.0(18) no C34 . C35 . H70 . 122.5 no C36 . C35 . H70 . 119.5 no C35 . C36 . C37 . 122.8(20) no C35 . C36 . H71 . 118.5 no C37 . C36 . H71 . 118.7 no C36 . C37 . C38 . 118.4(17) no C36 . C37 . H72 . 119.9 no C38 . C37 . H72 . 121.7 no C33 . C38 . C37 . 121.4(14) no C33 . C38 . C40 . 119.1(12) no C37 . C38 . C40 . 119.3(14) no C34 . C39 . H73 . 111.1 no C34 . C39 . H74 . 109.8 no H73 . C39 . H74 . 109.5 no C34 . C39 . H75 . 107.6 no H73 . C39 . H75 . 109.5 no H74 . C39 . H75 . 109.5 no C38 . C40 . H76 . 109.1 no C38 . C40 . H77 . 110.5 no H76 . C40 . H77 . 109.5 no C38 . C40 . H78 . 108.8 no H76 . C40 . H78 . 109.5 no H77 . C40 . H78 . 109.5 no C42 . C41 . C46 . 119.0(10) no C42 . C41 . B4 . 121.5(10) no C46 . C41 . B4 . 119.5(10) no C41 . C42 . C43 . 119.3(11) no C41 . C42 . C47 . 120.1(11) no C43 . C42 . C47 . 120.6(12) no C42 . C43 . C44 . 119.0(12) no C42 . C43 . H79 . 120.1 no C44 . C43 . H79 . 120.8 no C43 . C44 . C45 . 122.6(13) no C43 . C44 . H80 . 118.8 no C45 . C44 . H80 . 118.7 no C44 . C45 . C46 . 120.0(12) no C44 . C45 . H81 . 120.1 no C46 . C45 . H81 . 120.0 no C41 . C46 . C45 . 120.1(11) no C41 . C46 . C48 . 120.0(11) no C45 . C46 . C48 . 119.8(12) no C42 . C47 . H82 . 108.9 no C42 . C47 . H83 . 109.9 no H82 . C47 . H83 . 109.5 no C42 . C47 . H84 . 109.6 no H82 . C47 . H84 . 109.5 no H83 . C47 . H84 . 109.5 no C46 . C48 . H85 . 109.0 no C46 . C48 . H86 . 109.7 no H85 . C48 . H86 . 109.5 no C46 . C48 . H87 . 109.7 no H85 . C48 . H87 . 109.5 no H86 . C48 . H87 . 109.5 no C50 . C49 . C54 . 118.1(11) no C50 . C49 . B5 . 120.8(11) no C54 . C49 . B5 . 121.0(11) no C49 . C50 . C51 . 121.6(12) no C49 . C50 . C55 . 120.1(11) no C51 . C50 . C55 . 118.2(13) no C50 . C51 . C52 . 119.0(15) no C50 . C51 . H88 . 121.4 no C52 . C51 . H88 . 119.6 no C51 . C52 . C53 . 121.6(15) no C51 . C52 . H89 . 119.6 no C53 . C52 . H89 . 118.7 no C52 . C53 . C54 . 119.3(15) no C52 . C53 . H90 . 120.3 no C54 . C53 . H90 . 120.4 no C49 . C54 . C53 . 120.3(13) no C49 . C54 . C56 . 120.0(12) no C53 . C54 . C56 . 119.7(14) no C50 . C55 . H91 . 108.5 no C50 . C55 . H92 . 109.5 no H91 . C55 . H92 . 109.5 no C50 . C55 . H93 . 110.4 no H91 . C55 . H93 . 109.5 no H92 . C55 . H93 . 109.5 no C54 . C56 . H94 . 111.0 no C54 . C56 . H95 . 108.6 no H94 . C56 . H95 . 109.5 no C54 . C56 . H96 . 108.8 no H94 . C56 . H96 . 109.5 no H95 . C56 . H96 . 109.5 no O1 . B1 . O2 . 113.4(9) yes O1 . B1 . O3 . 107.4(10) yes O2 . B1 . O3 . 109.9(10) yes O1 . B1 . O4 . 106.7(10) yes O2 . B1 . O4 . 109.0(10) yes O3 . B1 . O4 . 110.3(9) yes O1 . B2 . O5 . 121.6(11) no O1 . B2 . C25 . 120.6(11) no O5 . B2 . C25 . 117.7(11) no O2 . B3 . O5 . 119.5(11) no O2 . B3 . C33 . 121.6(12) no O5 . B3 . C33 . 119.0(11) no O3 . B4 . O6 . 119.6(11) no O3 . B4 . C41 . 124.3(10) no O6 . B4 . C41 . 116.0(11) no O4 . B5 . O6 . 121.7(11) no O4 . B5 . C49 . 121.4(11) no O6 . B5 . C49 . 116.9(10) no data_form3 _database_code_depnum_ccdc_archive 'CCDC 225880' _chemical_formula_sum 'C33 H34 O P Rh ' _chemical_formula_moiety 'C33 H34 O P Rh ' _chemical_formula_weight 580.51 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.918(3) _cell_length_b 12.525(2) _cell_length_c 9.851(2) _cell_angle_alpha 106.79(1) _cell_angle_beta 90.22(2) _cell_angle_gamma 79.76(2) _cell_volume 1383.6(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 9.4 _cell_measurement_theta_max 10.8 _cell_measurement_temperature 23.0 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.30 _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 600.00 _exptl_absorpt_coefficient_mu 0.697 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 0.811 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 6662 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9992 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9992 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -2.56 _reflns_number_total 6369 _reflns_number_gt 5306 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0300 _refine_ls_wR_factor_ref 0.0430 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 5306 _refine_ls_number_parameters 359 _refine_ls_goodness_of_fit_ref 0.950 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.3000\s^2^(Fo) + 0.0000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.30 _refine_diff_density_min -0.47 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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 0.23518(2) 0.20480(2) 0.08546(2) 0.03739(5) Uani 1.00 1 d . . . P1 P 0.21744(6) 0.21193(5) 0.32347(6) 0.0368(1) Uani 1.00 1 d . . . O1 O 0.2338(2) 0.3734(2) 0.1685(2) 0.0625(6) Uani 1.00 1 d . . . C1 C 0.2972(3) 0.0292(2) 0.0086(3) 0.0525(8) Uani 1.00 1 d . . . C2 C 0.1788(3) 0.0499(3) 0.0148(3) 0.0550(8) Uani 1.00 1 d . . . C3 C 0.1040(4) 0.0458(4) -0.1108(4) 0.084(1) Uani 1.00 1 d . . . C4 C 0.1372(4) 0.1108(4) -0.2064(4) 0.084(1) Uani 1.00 1 d . . . C5 C 0.1936(3) 0.2095(3) -0.1303(3) 0.0579(9) Uani 1.00 1 d . . . C6 C 0.3080(3) 0.2014(3) -0.1186(3) 0.0577(9) Uani 1.00 1 d . . . C7 C 0.3966(4) 0.0936(4) -0.1728(4) 0.083(1) Uani 1.00 1 d . . . C8 C 0.3704(4) -0.0060(3) -0.1286(4) 0.078(1) Uani 1.00 1 d . . . C9 C 0.2430(3) 0.4527(2) 0.1080(3) 0.0484(7) Uani 1.00 1 d . . . C10 C 0.3443(3) 0.4917(3) 0.1081(4) 0.065(1) Uani 1.00 1 d . . . C11 C 0.3519(4) 0.5831(3) 0.0571(5) 0.081(1) Uani 1.00 1 d . . . C12 C 0.2598(4) 0.6372(3) 0.0032(4) 0.074(1) Uani 1.00 1 d . . . C13 C 0.1601(4) 0.5976(3) -0.0004(4) 0.074(1) Uani 1.00 1 d . . . C14 C 0.1520(3) 0.5066(3) 0.0504(4) 0.066(1) Uani 1.00 1 d . . . C15 C 0.2709(6) 0.7390(4) -0.0471(6) 0.140(3) Uani 1.00 1 d . . . C16 C 0.2327(2) 0.0782(2) 0.3687(2) 0.0386(6) Uani 1.00 1 d . . . C17 C 0.3398(2) 0.0231(2) 0.3931(3) 0.0489(7) Uani 1.00 1 d . . . C18 C 0.3532(3) -0.0820(3) 0.4165(4) 0.0578(9) Uani 1.00 1 d . . . C19 C 0.2603(3) -0.1330(3) 0.4173(4) 0.0611(9) Uani 1.00 1 d . . . C20 C 0.1538(3) -0.0799(3) 0.3929(4) 0.0588(9) Uani 1.00 1 d . . . C21 C 0.1401(2) 0.0244(2) 0.3682(3) 0.0490(7) Uani 1.00 1 d . . . C22 C 0.0776(2) 0.2889(2) 0.4047(3) 0.0431(6) Uani 1.00 1 d . . . C23 C 0.0070(3) 0.3498(3) 0.3302(3) 0.0541(8) Uani 1.00 1 d . . . C24 C -0.0997(3) 0.4090(3) 0.3891(4) 0.070(1) Uani 1.00 1 d . . . C25 C -0.1365(3) 0.4087(3) 0.5205(4) 0.072(1) Uani 1.00 1 d . . . C26 C -0.0678(3) 0.3485(3) 0.5943(4) 0.070(1) Uani 1.00 1 d . . . C27 C 0.0392(3) 0.2889(3) 0.5381(3) 0.0565(8) Uani 1.00 1 d . . . C28 C 0.3264(2) 0.2810(2) 0.4274(3) 0.0425(6) Uani 1.00 1 d . . . C29 C 0.4248(3) 0.2833(3) 0.3552(3) 0.0540(8) Uani 1.00 1 d . . . C30 C 0.5123(3) 0.3303(3) 0.4297(4) 0.068(1) Uani 1.00 1 d . . . C31 C 0.5013(4) 0.3764(3) 0.5725(4) 0.074(1) Uani 1.00 1 d . . . C32 C 0.4032(4) 0.3756(3) 0.6462(4) 0.074(1) Uani 1.00 1 d . . . C33 C 0.3162(3) 0.3268(3) 0.5731(3) 0.0609(9) Uani 1.00 1 d . . . H1 H 0.3300(3) -0.0030(2) 0.0792(3) 0.062(1) Uiso 1.00 1 c . . . H2 H 0.1463(3) 0.0289(3) 0.0890(3) 0.070(1) Uiso 1.00 1 c . . . H3 H 0.1085(4) -0.0313(4) -0.1647(4) 0.112(2) Uiso 1.00 1 c . . . H4 H 0.0275(4) 0.0776(4) -0.0757(4) 0.112(2) Uiso 1.00 1 c . . . H5 H 0.1901(4) 0.0601(4) -0.2782(4) 0.110(2) Uiso 1.00 1 c . . . H6 H 0.0710(4) 0.1384(4) -0.2489(4) 0.110(2) Uiso 1.00 1 c . . . H7 H 0.1544(3) 0.2812(3) -0.1354(3) 0.074(1) Uiso 1.00 1 c . . . H8 H 0.3351(3) 0.2686(3) -0.1172(3) 0.072(1) Uiso 1.00 1 c . . . H9 H 0.4008(4) 0.0731(4) -0.2736(4) 0.096(2) Uiso 1.00 1 c . . . H10 H 0.4684(4) 0.1085(4) -0.1380(4) 0.096(2) Uiso 1.00 1 c . . . H11 H 0.4404(4) -0.0513(3) -0.1164(4) 0.088(2) Uiso 1.00 1 c . . . H12 H 0.3309(4) -0.0496(3) -0.2018(4) 0.088(2) Uiso 1.00 1 c . . . H13 H 0.4095(3) 0.4552(3) 0.1439(4) 0.079(1) Uiso 1.00 1 c . . . H14 H 0.4224(4) 0.6090(3) 0.0600(5) 0.102(2) Uiso 1.00 1 c . . . H15 H 0.0954(4) 0.6333(3) -0.0379(4) 0.093(2) Uiso 1.00 1 c . . . H16 H 0.0820(3) 0.4796(3) 0.0451(4) 0.084(2) Uiso 1.00 1 c . . . H17 H 0.2900(6) 0.7978(4) 0.0297(6) 0.179(3) Uiso 1.00 1 c . . . H18 H 0.3287(6) 0.7174(4) -0.1211(6) 0.179(3) Uiso 1.00 1 c . . . H19 H 0.2000(6) 0.7653(4) -0.0816(6) 0.179(3) Uiso 1.00 1 c . . . H20 H 0.4041(2) 0.0585(2) 0.3943(3) 0.061(1) Uiso 1.00 1 c . . . H21 H 0.4267(3) -0.1192(3) 0.4320(4) 0.071(1) Uiso 1.00 1 c . . . H22 H 0.2697(3) -0.2049(3) 0.4340(4) 0.077(1) Uiso 1.00 1 c . . . H23 H 0.0897(3) -0.1152(3) 0.3936(4) 0.075(1) Uiso 1.00 1 c . . . H24 H 0.0667(2) 0.0602(2) 0.3503(3) 0.061(1) Uiso 1.00 1 c . . . H25 H 0.0321(3) 0.3510(3) 0.2393(3) 0.065(1) Uiso 1.00 1 c . . . H26 H -0.1479(3) 0.4501(3) 0.3371(4) 0.083(1) Uiso 1.00 1 c . . . H27 H -0.2095(3) 0.4501(3) 0.5597(4) 0.083(2) Uiso 1.00 1 c . . . H28 H -0.0935(3) 0.3475(3) 0.6850(4) 0.082(1) Uiso 1.00 1 c . . . H29 H 0.0868(3) 0.2472(3) 0.5899(3) 0.068(1) Uiso 1.00 1 c . . . H30 H 0.4321(3) 0.2528(3) 0.2548(3) 0.067(1) Uiso 1.00 1 c . . . H31 H 0.5807(3) 0.3299(3) 0.3800(4) 0.086(2) Uiso 1.00 1 c . . . H32 H 0.5607(4) 0.4097(3) 0.6226(4) 0.091(2) Uiso 1.00 1 c . . . H33 H 0.3954(4) 0.4081(3) 0.7463(4) 0.087(2) Uiso 1.00 1 c . . . H34 H 0.2491(3) 0.3252(3) 0.6237(3) 0.073(1) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.0454(1) 0.0397(1) 0.0307(1) -0.00830(7) -0.00117(7) 0.01577(7) P1 0.0458(3) 0.0361(3) 0.0311(3) -0.0064(2) -0.0017(2) 0.0146(2) O1 0.104(2) 0.043(1) 0.044(1) -0.015(1) 0.001(1) 0.0174(9) C1 0.075(2) 0.040(1) 0.040(1) -0.008(1) -0.005(1) 0.010(1) C2 0.079(2) 0.056(2) 0.041(1) -0.032(1) -0.013(1) 0.020(1) C3 0.104(3) 0.112(3) 0.064(2) -0.064(3) -0.038(2) 0.043(2) C4 0.111(3) 0.110(3) 0.054(2) -0.053(3) -0.038(2) 0.040(2) C5 0.081(2) 0.068(2) 0.037(1) -0.018(2) -0.010(1) 0.030(1) C6 0.078(2) 0.066(2) 0.036(1) -0.021(2) 0.011(1) 0.020(1) C7 0.086(3) 0.090(3) 0.064(2) -0.005(2) 0.029(2) 0.015(2) C8 0.096(3) 0.066(2) 0.056(2) 0.007(2) 0.014(2) 0.007(2) C9 0.070(2) 0.038(1) 0.037(1) -0.011(1) -0.002(1) 0.012(1) C10 0.068(2) 0.059(2) 0.070(2) -0.015(2) -0.019(2) 0.022(2) C11 0.091(3) 0.074(2) 0.091(3) -0.045(2) -0.005(2) 0.026(2) C12 0.119(3) 0.046(2) 0.064(2) -0.017(2) 0.001(2) 0.026(2) C13 0.091(3) 0.068(2) 0.074(2) -0.005(2) -0.016(2) 0.041(2) C14 0.063(2) 0.073(2) 0.074(2) -0.019(2) -0.015(2) 0.037(2) C15 0.249(8) 0.075(3) 0.123(4) -0.054(4) 0.008(5) 0.056(3) C16 0.048(1) 0.038(1) 0.032(1) -0.008(1) -0.0024(9) 0.0138(9) C17 0.050(1) 0.046(1) 0.057(2) -0.010(1) -0.007(1) 0.024(1) C18 0.056(2) 0.048(2) 0.075(2) -0.003(1) -0.010(1) 0.030(1) C19 0.072(2) 0.045(1) 0.076(2) -0.012(1) -0.010(2) 0.033(1) C20 0.064(2) 0.054(2) 0.071(2) -0.024(1) -0.012(1) 0.030(1) C21 0.050(1) 0.049(1) 0.055(2) -0.013(1) -0.009(1) 0.023(1) C22 0.052(1) 0.039(1) 0.040(1) -0.006(1) 0.004(1) 0.015(1) C23 0.053(2) 0.058(2) 0.052(2) 0.000(1) 0.002(1) 0.023(1) C24 0.056(2) 0.066(2) 0.085(2) 0.002(2) 0.001(2) 0.027(2) C25 0.058(2) 0.054(2) 0.095(3) -0.004(1) 0.026(2) 0.009(2) C26 0.085(2) 0.055(2) 0.065(2) -0.011(2) 0.032(2) 0.010(2) C27 0.071(2) 0.054(2) 0.046(1) -0.008(1) 0.012(1) 0.019(1) C28 0.051(1) 0.035(1) 0.044(1) -0.007(1) -0.007(1) 0.016(1) C29 0.061(2) 0.055(2) 0.052(2) -0.017(1) -0.009(1) 0.020(1) C30 0.059(2) 0.076(2) 0.080(2) -0.028(2) -0.015(2) 0.030(2) C31 0.084(3) 0.060(2) 0.083(2) -0.029(2) -0.036(2) 0.023(2) C32 0.098(3) 0.065(2) 0.054(2) -0.019(2) -0.028(2) 0.008(2) C33 0.072(2) 0.065(2) 0.046(2) -0.016(2) -0.007(1) 0.015(1) _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.10' _computing_molecular_graphics ? loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rh1 . P1 . 2.3295(8) yes Rh1 . O1 . 2.029(2) yes Rh1 . C1 . 2.102(3) yes Rh1 . C2 . 2.093(3) yes Rh1 . C5 . 2.196(3) yes Rh1 . C6 . 2.179(3) yes P1 . C16 . 1.833(2) no P1 . C22 . 1.827(3) no P1 . C28 . 1.833(3) no O1 . C9 . 1.317(3) yes C1 . C2 . 1.387(4) yes C1 . C8 . 1.520(4) no C1 . H1 . 0.950 no C2 . C3 . 1.517(4) no C2 . H2 . 0.950 no C3 . C4 . 1.505(5) no C3 . H3 . 0.95 no C3 . H4 . 0.95 no C4 . C5 . 1.517(5) no C4 . H5 . 0.95 no C4 . H6 . 0.95 no C5 . C6 . 1.356(5) yes C5 . H7 . 0.95 no C6 . C7 . 1.517(5) no C6 . H8 . 0.95 no C7 . C8 . 1.516(5) no C7 . H9 . 0.95 no C7 . H10 . 0.95 no C8 . H11 . 0.95 no C8 . H12 . 0.95 no C9 . C10 . 1.380(4) no C9 . C14 . 1.383(4) no C10 . C11 . 1.393(5) no C10 . H13 . 0.95 no C11 . C12 . 1.373(6) no C11 . H14 . 0.95 no C12 . C13 . 1.363(6) no C12 . C15 . 1.521(5) no C13 . C14 . 1.388(5) no C13 . H15 . 0.95 no C14 . H16 . 0.95 no C15 . H17 . 0.95 no C15 . H18 . 0.95 no C15 . H19 . 0.95 no C16 . C17 . 1.394(4) no C16 . C21 . 1.391(4) no C17 . C18 . 1.383(4) no C17 . H20 . 0.95 no C18 . C19 . 1.372(4) no C18 . H21 . 0.95 no C19 . C20 . 1.379(4) no C19 . H22 . 0.95 no C20 . C21 . 1.378(4) no C20 . H23 . 0.95 no C21 . H24 . 0.95 no C22 . C23 . 1.386(4) no C22 . C27 . 1.393(4) no C23 . C24 . 1.387(4) no C23 . H25 . 0.95 no C24 . C25 . 1.370(5) no C24 . H26 . 0.95 no C25 . C26 . 1.364(5) no C25 . H27 . 0.95 no C26 . C27 . 1.385(5) no C26 . H28 . 0.95 no C27 . H29 . 0.95 no C28 . C29 . 1.383(4) no C28 . C33 . 1.380(4) no C29 . C30 . 1.392(4) no C29 . H30 . 0.95 no C30 . C31 . 1.354(5) no C30 . H31 . 0.95 no C31 . C32 . 1.382(6) no C31 . H32 . 0.95 no C32 . C33 . 1.390(5) no C32 . H33 . 0.95 no C33 . H34 . 0.95 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 . Rh1 . O1 . 82.96(6) yes P1 . Rh1 . C1 . 96.22(8) no O1 . Rh1 . C1 . 160.12(12) no P1 . Rh1 . C2 . 93.10(8) no O1 . Rh1 . C2 . 161.05(12) no C1 . Rh1 . C2 . 38.60(12) no P1 . Rh1 . C5 . 162.07(9) no O1 . Rh1 . C5 . 96.5(1) no C1 . Rh1 . C5 . 90.25(12) no C2 . Rh1 . C5 . 81.56(11) no P1 . Rh1 . C6 . 161.53(9) no O1 . Rh1 . C6 . 92.45(11) no C1 . Rh1 . C6 . 82.06(12) no C2 . Rh1 . C6 . 96.73(12) no C5 . Rh1 . C6 . 36.12(12) no Rh1 . P1 . C16 . 118.62(8) no Rh1 . P1 . C22 . 111.98(9) no C16 . P1 . C22 . 103.25(12) no Rh1 . P1 . C28 . 111.54(9) no C16 . P1 . C28 . 102.63(11) no C22 . P1 . C28 . 107.86(12) no Rh1 . O1 . C9 . 131.62(17) no Rh1 . C1 . C2 . 70.32(17) no Rh1 . C1 . C8 . 113.8(2) no C2 . C1 . C8 . 123.9(3) no Rh1 . C1 . H1 . 113.6 no C2 . C1 . H1 . 114.0 no C8 . C1 . H1 . 113.8 no Rh1 . C2 . C1 . 71.07(16) no Rh1 . C2 . C3 . 111.5(2) no C1 . C2 . C3 . 125.7(3) no Rh1 . C2 . H2 . 113.2 no C1 . C2 . H2 . 113.5 no C3 . C2 . H2 . 113.8 no C2 . C3 . C4 . 113.6(3) no C2 . C3 . H3 . 108.5 no C4 . C3 . H3 . 108.8 no C2 . C3 . H4 . 108.4 no C4 . C3 . H4 . 108.0 no H3 . C3 . H4 . 109.5 no C3 . C4 . C5 . 113.6(3) no C3 . C4 . H5 . 108.0 no C5 . C4 . H5 . 107.7 no C3 . C4 . H6 . 109.0 no C5 . C4 . H6 . 109.1 no H5 . C4 . H6 . 109.5 no Rh1 . C5 . C4 . 111.14(19) no Rh1 . C5 . C6 . 71.26(16) no C4 . C5 . C6 . 123.7(3) no Rh1 . C5 . H7 . 114.2 no C4 . C5 . H7 . 114.1 no C6 . C5 . H7 . 114.7 no Rh1 . C6 . C5 . 72.62(16) no Rh1 . C6 . C7 . 108.5(2) no C5 . C6 . C7 . 125.7(3) no Rh1 . C6 . H8 . 113.8 no C5 . C6 . H8 . 114.1 no C7 . C6 . H8 . 114.0 no C6 . C7 . C8 . 114.1(3) no C6 . C7 . H9 . 108.1 no C8 . C7 . H9 . 108.2 no C6 . C7 . H10 . 108.7 no C8 . C7 . H10 . 108.2 no H9 . C7 . H10 . 109.5 no C1 . C8 . C7 . 113.3(3) no C1 . C8 . H11 . 108.6 no C7 . C8 . H11 . 108.6 no C1 . C8 . H12 . 108.3 no C7 . C8 . H12 . 108.5 no H11 . C8 . H12 . 109.5 no O1 . C9 . C10 . 120.7(3) no O1 . C9 . C14 . 122.9(3) no C10 . C9 . C14 . 116.3(3) no C9 . C10 . C11 . 121.2(3) no C9 . C10 . H13 . 118.9 no C11 . C10 . H13 . 119.9 no C10 . C11 . C12 . 121.6(3) no C10 . C11 . H14 . 119.4 no C12 . C11 . H14 . 119.0 no C11 . C12 . C13 . 117.7(3) no C11 . C12 . C15 . 119.9(4) no C13 . C12 . C15 . 122.4(4) no C12 . C13 . C14 . 121.0(3) no C12 . C13 . H15 . 119.2 no C14 . C13 . H15 . 119.9 no C9 . C14 . C13 . 122.2(3) no C9 . C14 . H16 . 118.3 no C13 . C14 . H16 . 119.4 no C12 . C15 . H17 . 109.9 no C12 . C15 . H18 . 109.7 no H17 . C15 . H18 . 109.5 no C12 . C15 . H19 . 108.8 no H17 . C15 . H19 . 109.5 no H18 . C15 . H19 . 109.5 no P1 . C16 . C17 . 120.5(2) no P1 . C16 . C21 . 121.14(19) no C17 . C16 . C21 . 118.2(2) no C16 . C17 . C18 . 120.7(3) no C16 . C17 . H20 . 119.5 no C18 . C17 . H20 . 119.8 no C17 . C18 . C19 . 120.1(3) no C17 . C18 . H21 . 120.0 no C19 . C18 . H21 . 119.9 no C18 . C19 . C20 . 120.0(3) no C18 . C19 . H22 . 119.9 no C20 . C19 . H22 . 120.1 no C19 . C20 . C21 . 120.2(3) no C19 . C20 . H23 . 119.8 no C21 . C20 . H23 . 120.0 no C16 . C21 . C20 . 120.8(3) no C16 . C21 . H24 . 119.3 no C20 . C21 . H24 . 119.9 no P1 . C22 . C23 . 118.5(2) no P1 . C22 . C27 . 122.8(2) no C23 . C22 . C27 . 118.7(3) no C22 . C23 . C24 . 119.8(3) no C22 . C23 . H25 . 119.7 no C24 . C23 . H25 . 120.5 no C23 . C24 . C25 . 121.0(3) no C23 . C24 . H26 . 119.3 no C25 . C24 . H26 . 119.6 no C24 . C25 . C26 . 119.6(3) no C24 . C25 . H27 . 120.1 no C26 . C25 . H27 . 120.3 no C25 . C26 . C27 . 120.5(3) no C25 . C26 . H28 . 119.8 no C27 . C26 . H28 . 119.7 no C22 . C27 . C26 . 120.4(3) no C22 . C27 . H29 . 119.4 no C26 . C27 . H29 . 120.2 no P1 . C28 . C29 . 117.6(2) no P1 . C28 . C33 . 123.2(2) no C29 . C28 . C33 . 119.1(3) no C28 . C29 . C30 . 120.0(3) no C28 . C29 . H30 . 119.6 no C30 . C29 . H30 . 120.4 no C29 . C30 . C31 . 120.7(4) no C29 . C30 . H31 . 119.7 no C31 . C30 . H31 . 119.6 no C30 . C31 . C32 . 120.1(3) no C30 . C31 . H32 . 120.4 no C32 . C31 . H32 . 119.5 no C31 . C32 . C33 . 119.7(3) no C31 . C32 . H33 . 120.1 no C33 . C32 . H33 . 120.2 no C28 . C33 . C32 . 120.4(3) no C28 . C33 . H34 . 119.7 no C32 . C33 . H34 . 119.8 no data_form4 _database_code_depnum_ccdc_archive 'CCDC 225881' _chemical_formula_sum 'C50 H58 B5 O12 P2 Rh ' _chemical_formula_moiety 'C50 H58 B5 O12 P2 Rh ' _chemical_formula_weight 1069.90 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 _cell_length_a 19.578(8) _cell_length_b 9.863(5) _cell_length_c 27.813(6) _cell_angle_alpha 90 _cell_angle_beta 103.15(3) _cell_angle_gamma 90 _cell_volume 5229.8(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 6.3 _cell_measurement_temperature 296.1 _exptl_crystal_description prismatic _exptl_crystal_colour orange _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.359 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2216.00 _exptl_absorpt_coefficient_mu 0.446 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 0.978 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 10086 _diffrn_reflns_av_R_equivalents 0.050 _diffrn_reflns_theta_max 25.01 _diffrn_measured_fraction_theta_max 0.9980 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.9980 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.00 _reflns_number_total 9195 _reflns_number_gt 0 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.056 _refine_ls_wR_factor_ref 0.067 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 4103 _refine_ls_number_parameters 649 _refine_ls_goodness_of_fit_ref 0.978 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 2.2000\s^2^(Fo) + 0.0000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.68 _refine_diff_density_min -0.45 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Rh Rh -1.118 0.919 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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 0.04034(4) 0.16659(8) 0.21580(3) 0.0476(2) Uani 1.00 1 d . . . P1 P 0.0416(1) 0.4021(3) 0.2156(1) 0.0484(7) Uani 1.00 1 d . . . P2 P -0.0431(1) 0.1503(3) 0.13867(9) 0.0497(7) Uani 1.00 1 d . . . O1 O 0.4524(3) 0.1363(6) -0.0314(2) 0.064(2) Uani 1.00 1 d . . . O2 O 0.4442(4) 0.1104(8) -0.1179(3) 0.083(3) Uani 1.00 1 d . . . O3 O 0.3853(3) 0.2946(7) -0.0901(2) 0.071(2) Uani 1.00 1 d . . . O4 O 0.3412(3) 0.2157(7) -0.0217(2) 0.064(2) Uani 1.00 1 d . . . O5 O 0.3473(4) 0.4061(8) 0.0314(3) 0.083(3) Uani 1.00 1 d . . . O6 O 0.4406(3) 0.3681(6) -0.0091(2) 0.065(2) Uani 1.00 1 d . . . O7 O 0.5007(5) -0.0570(8) -0.0621(3) 0.100(3) Uani 1.00 1 d . . . O8 O 0.3928(4) 0.2836(8) -0.1734(2) 0.083(3) Uani 1.00 1 d . . . O9 O 0.2581(4) 0.2403(8) 0.0260(2) 0.081(3) Uani 1.00 1 d . . . O10 O 0.4405(4) 0.5615(8) 0.0403(3) 0.099(3) Uani 1.00 1 d . . . O11 O 0.2581(5) 0.448(1) 0.4756(4) 0.127(3) Uiso 1.00 1 d . . . O12 O 0.1465(4) 0.0551(9) 0.6802(3) 0.105(3) Uiso 1.00 1 d . . . C1 C 0.0704(6) 0.148(1) 0.2964(3) 0.071(4) Uani 1.00 1 d . . . C2 C 0.1308(6) 0.168(1) 0.2805(4) 0.083(4) Uani 1.00 1 d . . . C3 C 0.1811(7) 0.057(2) 0.2756(6) 0.156(7) Uani 1.00 1 d . . . C4 C 0.1623(6) -0.044(1) 0.2402(5) 0.092(5) Uani 1.00 1 d . . . C5 C 0.0884(5) -0.035(1) 0.2077(4) 0.066(3) Uani 1.00 1 d . . . C6 C 0.0298(5) -0.059(1) 0.2249(4) 0.069(4) Uani 1.00 1 d . . . C7 C 0.0257(7) -0.091(1) 0.2760(5) 0.103(5) Uani 1.00 1 d . . . C8 C 0.0447(9) 0.015(1) 0.3123(5) 0.124(7) Uani 1.00 1 d . . . C9 C 0.0858(5) 0.494(1) 0.2722(3) 0.055(3) Uani 1.00 1 d . . . C10 C 0.0524(6) 0.521(1) 0.3093(4) 0.068(4) Uani 1.00 1 d . . . C11 C 0.0858(7) 0.588(1) 0.3508(4) 0.083(4) Uani 1.00 1 d . . . C12 C 0.1536(7) 0.630(1) 0.3558(4) 0.095(5) Uani 1.00 1 d . . . C13 C 0.1880(7) 0.603(2) 0.3200(5) 0.109(5) Uani 1.00 1 d . . . C14 C 0.1553(6) 0.537(1) 0.2782(4) 0.088(5) Uani 1.00 1 d . . . C15 C 0.0924(4) 0.4566(9) 0.1716(3) 0.049(3) Uani 1.00 1 d . . . C16 C 0.1009(5) 0.593(1) 0.1595(4) 0.079(4) Uani 1.00 1 d . . . C17 C 0.1420(6) 0.625(2) 0.1263(5) 0.108(6) Uani 1.00 1 d . . . C18 C 0.1765(6) 0.523(2) 0.1068(5) 0.098(5) Uani 1.00 1 d . . . C19 C 0.1717(6) 0.396(2) 0.1202(4) 0.086(5) Uani 1.00 1 d . . . C20 C 0.1307(5) 0.362(1) 0.1533(4) 0.071(4) Uani 1.00 1 d . . . C21 C -0.0468(4) 0.4778(9) 0.2023(3) 0.049(3) Uani 1.00 1 d . . . C22 C -0.0640(5) 0.597(1) 0.1748(4) 0.081(4) Uani 1.00 1 d . . . C23 C -0.1308(6) 0.648(1) 0.1698(6) 0.105(5) Uani 1.00 1 d . . . C24 C -0.1797(7) 0.586(2) 0.1911(6) 0.118(6) Uani 1.00 1 d . . . C25 C -0.1620(6) 0.470(1) 0.2178(5) 0.090(5) Uani 1.00 1 d . . . C26 C -0.0943(5) 0.417(1) 0.2240(4) 0.064(3) Uani 1.00 1 d . . . C27 C -0.0809(5) 0.2934(9) 0.0981(3) 0.052(3) Uani 1.00 1 d . . . C28 C -0.1467(5) 0.340(1) 0.0986(4) 0.082(4) Uani 1.00 1 d . . . C29 C -0.1771(7) 0.443(1) 0.0671(5) 0.096(5) Uani 1.00 1 d . . . C30 C -0.1422(8) 0.505(1) 0.0363(5) 0.100(5) Uani 1.00 1 d . . . C31 C -0.0766(7) 0.462(1) 0.0355(4) 0.089(5) Uani 1.00 1 d . . . C32 C -0.0451(6) 0.359(1) 0.0674(4) 0.068(4) Uani 1.00 1 d . . . C33 C -0.0076(5) 0.039(1) 0.0971(4) 0.057(3) Uani 1.00 1 d . . . C34 C 0.0528(6) 0.079(1) 0.0820(4) 0.073(4) Uani 1.00 1 d . . . C35 C 0.0850(7) -0.006(1) 0.0543(5) 0.095(5) Uani 1.00 1 d . . . C36 C 0.0581(8) -0.129(2) 0.0416(5) 0.102(6) Uani 1.00 1 d . . . C37 C 0.0010(8) -0.174(1) 0.0561(5) 0.102(5) Uani 1.00 1 d . . . C38 C -0.0315(6) -0.090(1) 0.0839(4) 0.077(4) Uani 1.00 1 d . . . C39 C -0.1236(5) 0.070(1) 0.1470(3) 0.053(3) Uani 1.00 1 d . . . C40 C -0.1351(5) 0.056(1) 0.1945(4) 0.063(3) Uani 1.00 1 d . . . C41 C -0.1961(5) -0.003(1) 0.2020(4) 0.077(4) Uani 1.00 1 d . . . C42 C -0.2445(5) -0.052(1) 0.1625(5) 0.080(4) Uani 1.00 1 d . . . C43 C -0.2356(5) -0.039(1) 0.1155(5) 0.082(4) Uani 1.00 1 d . . . C44 C -0.1753(5) 0.021(1) 0.1072(4) 0.063(3) Uani 1.00 1 d . . . C45 C 0.2118(8) 0.364(2) 0.4661(6) 0.109(5) Uiso 1.00 1 d . . . C46 C 0.191(1) 0.282(2) 0.4214(7) 0.206(8) Uiso 1.00 1 d . . . C47 C 0.1598(8) 0.360(2) 0.4962(6) 0.164(6) Uiso 1.00 1 d . . . C48 C 0.1330(7) 0.146(1) 0.6523(5) 0.100(4) Uiso 1.00 1 d . . . C49 C 0.132(1) 0.286(2) 0.6702(8) 0.228(9) Uiso 1.00 1 d . . . C50 C 0.103(1) 0.137(2) 0.6026(8) 0.25(1) Uiso 1.00 1 d . . . B1 B 0.4048(6) 0.253(1) -0.0375(4) 0.061(4) Uani 1.00 1 d . . . B2 B 0.4669(7) 0.064(2) -0.0696(5) 0.073(5) Uani 1.00 1 d . . . B3 B 0.4079(7) 0.234(2) -0.1263(5) 0.069(4) Uani 1.00 1 d . . . B4 B 0.3167(7) 0.287(1) 0.0115(4) 0.064(4) Uani 1.00 1 d . . . B5 B 0.4119(7) 0.443(1) 0.0211(5) 0.070(4) Uani 1.00 1 d . . . H1 H 0.0571(6) 0.224(1) 0.3131(3) 0.085(4) Uiso 1.00 1 c . . . H2 H 0.1521(6) 0.254(1) 0.2878(4) 0.095(4) Uiso 1.00 1 c . . . H3 H 0.2222(7) 0.099(2) 0.2699(6) 0.179(9) Uiso 1.00 1 c . . . H4 H 0.1919(7) 0.012(2) 0.3067(6) 0.179(9) Uiso 1.00 1 c . . . H5 H 0.1948(6) -0.040(1) 0.2196(5) 0.107(5) Uiso 1.00 1 c . . . H6 H 0.1666(6) -0.129(1) 0.2569(5) 0.107(5) Uiso 1.00 1 c . . . H7 H 0.0853(5) -0.061(1) 0.1745(4) 0.077(4) Uiso 1.00 1 c . . . H8 H -0.0079(5) -0.097(1) 0.2010(4) 0.080(4) Uiso 1.00 1 c . . . H9 H -0.0210(7) -0.118(1) 0.2757(5) 0.122(5) Uiso 1.00 1 c . . . H10 H 0.0565(7) -0.165(1) 0.2865(5) 0.122(5) Uiso 1.00 1 c . . . H11 H 0.0814(9) -0.019(1) 0.3378(5) 0.153(7) Uiso 1.00 1 c . . . H12 H 0.0047(9) 0.033(1) 0.3252(5) 0.153(7) Uiso 1.00 1 c . . . H13 H 0.0055(6) 0.490(1) 0.3059(4) 0.085(4) Uiso 1.00 1 c . . . H14 H 0.0616(7) 0.608(1) 0.3760(4) 0.104(5) Uiso 1.00 1 c . . . H15 H 0.1765(7) 0.677(1) 0.3847(4) 0.112(5) Uiso 1.00 1 c . . . H16 H 0.2354(7) 0.631(2) 0.3240(5) 0.130(6) Uiso 1.00 1 c . . . H17 H 0.1791(6) 0.520(1) 0.2526(4) 0.107(5) Uiso 1.00 1 c . . . H18 H 0.0780(5) 0.662(1) 0.1739(4) 0.095(4) Uiso 1.00 1 c . . . H19 H 0.1467(6) 0.717(2) 0.1172(5) 0.132(6) Uiso 1.00 1 c . . . H20 H 0.2035(6) 0.544(2) 0.0834(5) 0.119(6) Uiso 1.00 1 c . . . H21 H 0.1964(6) 0.327(2) 0.1073(4) 0.107(5) Uiso 1.00 1 c . . . H22 H 0.1289(5) 0.270(1) 0.1635(4) 0.088(4) Uiso 1.00 1 c . . . H23 H -0.0305(5) 0.640(1) 0.1601(4) 0.099(4) Uiso 1.00 1 c . . . H24 H -0.1436(6) 0.729(1) 0.1515(6) 0.126(6) Uiso 1.00 1 c . . . H25 H -0.2256(7) 0.622(2) 0.1868(6) 0.143(7) Uiso 1.00 1 c . . . H26 H -0.1957(6) 0.426(1) 0.2321(5) 0.112(5) Uiso 1.00 1 c . . . H27 H -0.0810(5) 0.338(1) 0.2435(4) 0.078(4) Uiso 1.00 1 c . . . H28 H -0.1717(5) 0.298(1) 0.1202(4) 0.098(4) Uiso 1.00 1 c . . . H29 H -0.2231(7) 0.473(1) 0.0677(5) 0.115(5) Uiso 1.00 1 c . . . H30 H -0.1637(8) 0.575(1) 0.0149(5) 0.116(5) Uiso 1.00 1 c . . . H31 H -0.0516(7) 0.503(1) 0.0138(4) 0.108(5) Uiso 1.00 1 c . . . H32 H 0.0018(6) 0.332(1) 0.0680(4) 0.083(4) Uiso 1.00 1 c . . . H33 H 0.0713(6) 0.167(1) 0.0911(4) 0.092(4) Uiso 1.00 1 c . . . H34 H 0.1258(7) 0.023(1) 0.0442(5) 0.117(5) Uiso 1.00 1 c . . . H35 H 0.0803(8) -0.187(2) 0.0223(5) 0.120(6) Uiso 1.00 1 c . . . H36 H -0.0169(8) -0.262(1) 0.0468(5) 0.122(5) Uiso 1.00 1 c . . . H37 H -0.0714(6) -0.122(1) 0.0946(4) 0.091(4) Uiso 1.00 1 c . . . H38 H -0.1000(5) 0.087(1) 0.2217(4) 0.076(4) Uiso 1.00 1 c . . . H39 H -0.2042(5) -0.008(1) 0.2344(4) 0.093(4) Uiso 1.00 1 c . . . H40 H -0.2853(5) -0.095(1) 0.1679(5) 0.093(4) Uiso 1.00 1 c . . . H41 H -0.2703(5) -0.072(1) 0.0885(5) 0.094(4) Uiso 1.00 1 c . . . H42 H -0.1686(5) 0.031(1) 0.0746(4) 0.073(3) Uiso 1.00 1 c . . . H43 H 0.4701(5) -0.1258(8) -0.0785(3) 0.119(4) Uiso 1.00 1 c . . . H44 H 0.4358(4) 0.2989(8) -0.1828(2) 0.103(3) Uiso 1.00 1 c . . . H45 H 0.2468(4) 0.3020(8) 0.0492(2) 0.099(3) Uiso 1.00 1 c . . . H46 H 0.4491(4) 0.5560(8) 0.0752(3) 0.122(4) Uiso 1.00 1 c . . . H47 H 0.152(1) 0.225(2) 0.4241(7) 0.25(1) Uiso 1.00 1 c . . . H48 H 0.177(1) 0.340(2) 0.3939(7) 0.25(1) Uiso 1.00 1 c . . . H49 H 0.229(1) 0.227(2) 0.4172(7) 0.25(1) Uiso 1.00 1 c . . . H50 H 0.1374(8) 0.446(2) 0.4944(6) 0.197(8) Uiso 1.00 1 c . . . H51 H 0.1256(8) 0.291(2) 0.4855(6) 0.197(8) Uiso 1.00 1 c . . . H52 H 0.1839(8) 0.342(2) 0.5293(6) 0.197(8) Uiso 1.00 1 c . . . H53 H 0.176(1) 0.310(2) 0.6907(8) 0.27(1) Uiso 1.00 1 c . . . H54 H 0.120(1) 0.348(2) 0.6434(8) 0.27(1) Uiso 1.00 1 c . . . H55 H 0.096(1) 0.289(2) 0.6888(8) 0.27(1) Uiso 1.00 1 c . . . H56 H 0.097(1) 0.223(2) 0.5875(8) 0.30(1) Uiso 1.00 1 c . . . H57 H 0.134(1) 0.084(2) 0.5879(8) 0.30(1) Uiso 1.00 1 c . . . H58 H 0.059(1) 0.092(2) 0.5982(8) 0.30(1) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rh1 0.0413(4) 0.0488(4) 0.0502(4) 0.0011(5) 0.0054(3) 0.0056(5) P1 0.043(1) 0.051(1) 0.051(1) -0.002(1) 0.011(1) 0.002(2) P2 0.048(1) 0.051(2) 0.048(1) -0.001(1) 0.007(1) 0.003(1) O1 0.076(5) 0.064(5) 0.056(4) 0.005(4) 0.019(3) -0.017(4) O2 0.104(6) 0.087(6) 0.062(5) 0.009(5) 0.026(4) -0.020(4) O3 0.079(5) 0.079(5) 0.058(4) 0.004(4) 0.022(4) -0.009(4) O4 0.061(4) 0.070(5) 0.063(4) -0.005(4) 0.018(3) -0.014(4) O5 0.078(5) 0.090(6) 0.087(6) 0.006(5) 0.035(4) -0.034(5) O6 0.065(4) 0.066(5) 0.064(4) 0.002(3) 0.016(3) -0.023(4) O7 0.138(7) 0.083(6) 0.076(5) 0.034(5) 0.021(5) -0.028(5) O8 0.097(6) 0.108(6) 0.053(4) -0.015(5) 0.032(4) -0.011(4) O9 0.072(5) 0.106(6) 0.071(5) 0.020(4) 0.029(4) -0.005(4) O10 0.115(7) 0.092(6) 0.097(6) -0.008(5) 0.041(5) -0.056(5) C1 0.107(9) 0.062(8) 0.044(6) 0.008(7) 0.016(6) 0.001(6) C2 0.060(7) 0.11(1) 0.068(7) -0.003(8) -0.009(6) -0.001(8) C3 0.08(1) 0.23(2) 0.14(1) 0.07(1) -0.019(9) -0.06(1) C4 0.062(8) 0.069(9) 0.14(1) 0.015(6) 0.007(8) 0.013(8) C5 0.053(6) 0.058(7) 0.083(8) 0.006(5) 0.009(6) -0.005(6) C6 0.058(7) 0.057(7) 0.085(9) -0.002(5) 0.000(6) 0.016(6) C7 0.10(1) 0.08(1) 0.12(1) -0.020(8) 0.016(9) 0.039(9) C8 0.20(2) 0.09(1) 0.09(1) -0.00(1) 0.05(1) 0.032(9) C9 0.065(6) 0.056(6) 0.043(6) -0.005(5) 0.011(5) -0.005(5) C10 0.088(8) 0.068(7) 0.057(7) -0.003(6) 0.033(6) -0.005(6) C11 0.12(1) 0.088(9) 0.054(7) 0.000(8) 0.038(7) -0.002(7) C12 0.12(1) 0.10(1) 0.052(7) -0.038(9) 0.012(7) -0.018(7) C13 0.082(9) 0.17(1) 0.076(9) -0.038(9) 0.012(7) -0.043(9) C14 0.060(7) 0.14(1) 0.072(8) -0.021(7) 0.023(6) -0.039(8) C15 0.044(5) 0.052(6) 0.050(6) -0.005(4) 0.010(4) -0.004(5) C16 0.069(7) 0.066(8) 0.104(9) 0.006(6) 0.022(7) 0.025(7) C17 0.076(9) 0.12(1) 0.13(1) 0.005(8) 0.035(8) 0.07(1) C18 0.063(8) 0.16(2) 0.071(9) -0.001(9) 0.020(6) 0.04(1) C19 0.079(8) 0.11(1) 0.077(8) -0.013(8) 0.038(7) -0.019(8) C20 0.061(6) 0.086(9) 0.074(7) -0.011(6) 0.029(6) -0.009(6) C21 0.039(5) 0.052(6) 0.058(6) 0.004(4) 0.018(4) -0.002(5) C22 0.060(7) 0.065(7) 0.12(1) 0.008(6) 0.031(7) 0.022(8) C23 0.071(8) 0.066(9) 0.18(1) 0.013(7) 0.028(9) 0.023(9) C24 0.066(9) 0.10(1) 0.19(2) 0.029(8) 0.04(1) 0.02(1) C25 0.059(7) 0.09(1) 0.13(1) -0.004(7) 0.043(7) -0.010(9) C26 0.051(6) 0.059(7) 0.085(8) 0.005(5) 0.022(6) 0.003(6) C27 0.055(5) 0.047(6) 0.048(5) 0.001(5) -0.002(4) -0.003(5) C28 0.061(6) 0.079(8) 0.105(9) 0.015(7) 0.015(6) 0.034(8) C29 0.083(9) 0.10(1) 0.11(1) 0.018(8) 0.019(8) 0.020(9) C30 0.13(1) 0.075(9) 0.09(1) 0.026(9) 0.004(9) 0.022(8) C31 0.12(1) 0.073(9) 0.074(8) 0.021(8) 0.030(8) 0.022(7) C32 0.075(7) 0.062(8) 0.069(7) 0.014(6) 0.020(6) 0.016(6) C33 0.069(7) 0.046(6) 0.054(6) 0.013(5) 0.012(5) 0.003(5) C34 0.082(8) 0.060(7) 0.087(8) 0.016(6) 0.038(7) -0.001(6) C35 0.10(1) 0.10(1) 0.09(1) 0.032(9) 0.037(8) 0.012(9) C36 0.13(1) 0.10(1) 0.075(9) 0.05(1) 0.014(8) -0.017(8) C37 0.11(1) 0.08(1) 0.11(1) 0.013(9) 0.020(9) -0.026(9) C38 0.093(9) 0.072(8) 0.063(7) 0.004(7) 0.012(6) 0.002(7) C39 0.048(6) 0.062(7) 0.045(6) -0.005(5) 0.003(4) 0.001(5) C40 0.043(6) 0.076(8) 0.070(7) -0.008(5) 0.011(5) -0.000(6) C41 0.054(7) 0.104(9) 0.074(8) -0.005(6) 0.017(6) 0.006(7) C42 0.040(6) 0.087(9) 0.11(1) -0.009(6) 0.005(6) 0.009(8) C43 0.053(7) 0.10(1) 0.081(8) -0.013(6) -0.008(6) -0.010(8) C44 0.057(6) 0.071(7) 0.055(6) -0.007(5) -0.000(5) 0.011(6) B1 0.068(8) 0.062(9) 0.056(7) -0.006(6) 0.021(6) -0.015(6) B2 0.072(9) 0.09(1) 0.062(9) 0.001(8) 0.022(7) -0.021(8) B3 0.067(8) 0.08(1) 0.057(8) -0.022(8) 0.018(7) -0.021(8) B4 0.065(8) 0.071(9) 0.052(7) 0.021(7) 0.006(6) 0.002(7) B5 0.074(9) 0.08(1) 0.055(8) 0.000(8) 0.013(7) -0.012(7) _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction CrystalStructure _computing_structure_solution 'DIRDIF99 (PATTY)' _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.10' _computing_molecular_graphics ? loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Rh1 . P1 . 2.323(3) yes Rh1 . P2 . 2.388(3) yes Rh1 . C1 . 2.193(9) yes Rh1 . C2 . 2.219(9) yes Rh1 . C5 . 2.230(9) yes Rh1 . C6 . 2.26(1) yes P1 . C9 . 1.853(9) no P1 . C15 . 1.825(9) no P1 . C21 . 1.844(8) no P2 . C27 . 1.854(9) no P2 . C33 . 1.84(1) no P2 . C39 . 1.826(9) no O1 . B1 . 1.466(13) yes O1 . B2 . 1.360(13) yes O2 . B2 . 1.391(15) yes O2 . B3 . 1.406(16) yes O3 . B1 . 1.484(12) yes O3 . B3 . 1.329(13) yes O4 . B1 . 1.458(12) yes O4 . B4 . 1.336(13) yes O5 . B4 . 1.375(14) yes O5 . B5 . 1.407(14) yes O6 . B1 . 1.467(12) yes O6 . B5 . 1.334(13) yes O7 . B2 . 1.359(15) no O7 . H43 . 0.95 no O8 . B3 . 1.364(14) no O8 . H44 . 0.95 no O9 . B4 . 1.378(14) no O9 . H45 . 0.95 no O10 . B5 . 1.351(14) no O10 . H46 . 0.95 no O11 . C45 . 1.211(14) no O12 . C48 . 1.173(13) no C1 . C2 . 1.369(13) no C1 . C8 . 1.501(15) no C1 . H1 . 0.95 no C2 . C3 . 1.495(16) no C2 . H2 . 0.95 no C3 . C4 . 1.391(16) no C3 . H3 . 0.95 no C3 . H4 . 0.95 no C4 . C5 . 1.524(13) no C4 . H5 . 0.95 no C4 . H6 . 0.95 no C5 . C6 . 1.362(13) no C5 . H7 . 0.95 no C6 . C7 . 1.475(14) no C6 . H8 . 0.95 no C7 . C8 . 1.445(16) no C7 . H9 . 0.95 no C7 . H10 . 0.95 no C8 . H11 . 0.95 no C8 . H12 . 0.95 no C9 . C10 . 1.367(12) no C9 . C14 . 1.396(13) no C10 . C11 . 1.365(14) no C10 . H13 . 0.95 no C11 . C12 . 1.366(15) no C11 . H14 . 0.95 no C12 . C13 . 1.349(15) no C12 . H15 . 0.95 no C13 . C14 . 1.362(14) no C13 . H16 . 0.95 no C14 . H17 . 0.95 no C15 . C16 . 1.404(13) no C15 . C20 . 1.367(12) no C16 . C17 . 1.393(14) no C16 . H18 . 0.95 no C17 . C18 . 1.391(17) no C17 . H19 . 0.95 no C18 . C19 . 1.314(16) no C18 . H20 . 0.95 no C19 . C20 . 1.393(13) no C19 . H21 . 0.95 no C20 . H22 . 0.95 no C21 . C22 . 1.397(13) no C21 . C26 . 1.360(12) no C22 . C23 . 1.379(13) no C22 . H23 . 0.95 no C23 . C24 . 1.378(16) no C23 . H24 . 0.95 no C24 . C25 . 1.362(16) no C24 . H25 . 0.95 no C25 . C26 . 1.399(13) no C25 . H26 . 0.95 no C26 . H27 . 0.95 no C27 . C28 . 1.370(12) no C27 . C32 . 1.383(12) no C28 . C29 . 1.390(14) no C28 . H28 . 0.95 no C29 . C30 . 1.354(16) no C29 . H29 . 0.95 no C30 . C31 . 1.355(15) no C30 . H30 . 0.95 no C31 . C32 . 1.399(13) no C31 . H31 . 0.95 no C32 . H32 . 0.95 no C33 . C34 . 1.398(13) no C33 . C38 . 1.377(13) no C34 . C35 . 1.383(14) no C34 . H33 . 0.95 no C35 . C36 . 1.338(16) no C35 . H34 . 0.95 no C36 . C37 . 1.348(17) no C36 . H35 . 0.95 no C37 . C38 . 1.383(15) no C37 . H36 . 0.95 no C38 . H37 . 0.95 no C39 . C40 . 1.396(12) no C39 . C44 . 1.404(12) no C40 . C41 . 1.387(12) no C40 . H38 . 0.95 no C41 . C42 . 1.367(13) no C41 . H39 . 0.95 no C42 . C43 . 1.363(14) no C42 . H40 . 0.95 no C43 . C44 . 1.386(13) no C43 . H41 . 0.95 no C44 . H42 . 0.95 no C45 . C46 . 1.461(19) no C45 . C47 . 1.460(17) no C46 . H47 . 0.95 no C46 . H48 . 0.95 no C46 . H49 . 0.95 no C47 . H50 . 0.95 no C47 . H51 . 0.95 no C47 . H52 . 0.95 no C48 . C49 . 1.48(2) no C48 . C50 . 1.37(2) no C49 . H53 . 0.95 no C49 . H54 . 0.95 no C49 . H55 . 0.95 no C50 . H56 . 0.95 no C50 . H57 . 0.95 no C50 . H58 . 0.95 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 . Rh1 . P2 . 94.0(1) yes P1 . Rh1 . C1 . 95.0(3) no P2 . Rh1 . C1 . 151.9(3) no P1 . Rh1 . C2 . 89.4(4) no P2 . Rh1 . C2 . 170.2(3) no C1 . Rh1 . C2 . 36.2(4) no P1 . Rh1 . C5 . 152.2(3) no P2 . Rh1 . C5 . 93.9(3) no C1 . Rh1 . C5 . 90.4(4) no C2 . Rh1 . C5 . 78.9(4) no P1 . Rh1 . C6 . 171.3(3) no P2 . Rh1 . C6 . 88.5(3) no C1 . Rh1 . C6 . 79.2(4) no C2 . Rh1 . C6 . 89.4(4) no C5 . Rh1 . C6 . 35.3(3) no Rh1 . P1 . C9 . 119.4(3) no Rh1 . P1 . C15 . 107.7(3) no C9 . P1 . C15 . 101.9(4) no Rh1 . P1 . C21 . 113.3(3) no C9 . P1 . C21 . 102.0(4) no C15 . P1 . C21 . 112.1(4) no Rh1 . P2 . C27 . 126.4(3) no Rh1 . P2 . C33 . 109.0(3) no C27 . P2 . C33 . 103.2(4) no Rh1 . P2 . C39 . 110.4(3) no C27 . P2 . C39 . 99.9(4) no C33 . P2 . C39 . 106.2(5) no B1 . O1 . B2 . 124.1(9) no B2 . O2 . B3 . 118.9(10) no B1 . O3 . B3 . 124.5(10) no B1 . O4 . B4 . 122.8(9) no B4 . O5 . B5 . 118.0(9) no B1 . O6 . B5 . 123.4(9) no B2 . O7 . H43 . 108.9 no B3 . O8 . H44 . 108.1 no B4 . O9 . H45 . 108.8 no B5 . O10 . H46 . 108.4 no Rh1 . C1 . C2 . 72.9(6) no Rh1 . C1 . C8 . 110.1(8) no C2 . C1 . C8 . 126.2(12) no Rh1 . C1 . H1 . 113.1 no C2 . C1 . H1 . 113.4 no C8 . C1 . H1 . 113.5 no Rh1 . C2 . C1 . 70.9(6) no Rh1 . C2 . C3 . 110.1(8) no C1 . C2 . C3 . 124.1(14) no Rh1 . C2 . H2 . 114.1 no C1 . C2 . H2 . 115.3 no C3 . C2 . H2 . 114.0 no C2 . C3 . C4 . 120.8(11) no C2 . C3 . H3 . 107.3 no C4 . C3 . H3 . 107.0 no C2 . C3 . H4 . 105.8 no C4 . C3 . H4 . 106.1 no H3 . C3 . H4 . 109.5 no C3 . C4 . C5 . 116.1(10) no C3 . C4 . H5 . 106.9 no C5 . C4 . H5 . 108.4 no C3 . C4 . H6 . 107.8 no C5 . C4 . H6 . 108.0 no H5 . C4 . H6 . 109.5 no Rh1 . C5 . C4 . 111.0(7) no Rh1 . C5 . C6 . 73.5(6) no C4 . C5 . C6 . 122.9(11) no Rh1 . C5 . H7 . 114.1 no C4 . C5 . H7 . 113.8 no C6 . C5 . H7 . 114.7 no Rh1 . C6 . C5 . 71.2(6) no Rh1 . C6 . C7 . 110.1(8) no C5 . C6 . C7 . 127.6(11) no Rh1 . C6 . H8 . 112.8 no C5 . C6 . H8 . 114.0 no C7 . C6 . H8 . 112.8 no C6 . C7 . C8 . 117.2(11) no C6 . C7 . H9 . 108.2 no C8 . C7 . H9 . 107.5 no C6 . C7 . H10 . 106.9 no C8 . C7 . H10 . 107.5 no H9 . C7 . H10 . 109.5 no C1 . C8 . C7 . 118.5(11) no C1 . C8 . H11 . 106.4 no C7 . C8 . H11 . 107.1 no C1 . C8 . H12 . 108.1 no C7 . C8 . H12 . 107.0 no H11 . C8 . H12 . 109.5 no P1 . C9 . C10 . 121.6(8) no P1 . C9 . C14 . 120.1(8) no C10 . C9 . C14 . 118.3(9) no C9 . C10 . C11 . 120.8(11) no C9 . C10 . H13 . 118.8 no C11 . C10 . H13 . 120.3 no C10 . C11 . C12 . 120.0(11) no C10 . C11 . H14 . 120.0 no C12 . C11 . H14 . 120.0 no C11 . C12 . C13 . 120.3(11) no C11 . C12 . H15 . 119.6 no C13 . C12 . H15 . 120.1 no C12 . C13 . C14 . 120.5(12) no C12 . C13 . H16 . 119.7 no C14 . C13 . H16 . 119.8 no C9 . C14 . C13 . 120.1(11) no C9 . C14 . H17 . 119.3 no C13 . C14 . H17 . 120.6 no P1 . C15 . C16 . 123.7(8) no P1 . C15 . C20 . 118.4(8) no C16 . C15 . C20 . 117.5(9) no C15 . C16 . C17 . 119.6(12) no C15 . C16 . H18 . 119.3 no C17 . C16 . H18 . 121.0 no C16 . C17 . C18 . 119.9(12) no C16 . C17 . H19 . 119.9 no C18 . C17 . H19 . 120.2 no C17 . C18 . C19 . 120.4(13) no C17 . C18 . H20 . 119.9 no C19 . C18 . H20 . 119.7 no C18 . C19 . C20 . 120.5(13) no C18 . C19 . H21 . 119.7 no C20 . C19 . H21 . 119.7 no C15 . C20 . C19 . 121.8(11) no C15 . C20 . H22 . 118.6 no C19 . C20 . H22 . 119.6 no P1 . C21 . C22 . 123.2(7) no P1 . C21 . C26 . 116.0(7) no C22 . C21 . C26 . 120.7(9) no C21 . C22 . C23 . 117.8(10) no C21 . C22 . H23 . 120.7 no C23 . C22 . H23 . 121.6 no C22 . C23 . C24 . 122.1(12) no C22 . C23 . H24 . 119.3 no C24 . C23 . H24 . 118.6 no C23 . C24 . C25 . 119.3(12) no C23 . C24 . H25 . 120.5 no C25 . C24 . H25 . 120.2 no C24 . C25 . C26 . 119.9(11) no C24 . C25 . H26 . 119.7 no C26 . C25 . H26 . 120.4 no C21 . C26 . C25 . 120.2(10) no C21 . C26 . H27 . 119.3 no C25 . C26 . H27 . 120.5 no P2 . C27 . C28 . 119.5(8) no P2 . C27 . C32 . 122.9(7) no C28 . C27 . C32 . 117.6(9) no C27 . C28 . C29 . 120.4(11) no C27 . C28 . H28 . 118.9 no C29 . C28 . H28 . 120.7 no C28 . C29 . C30 . 121.4(12) no C28 . C29 . H29 . 119.1 no C30 . C29 . H29 . 119.4 no C29 . C30 . C31 . 119.4(12) no C29 . C30 . H30 . 120.4 no C31 . C30 . H30 . 120.2 no C30 . C31 . C32 . 119.8(12) no C30 . C31 . H31 . 120.4 no C32 . C31 . H31 . 119.8 no C27 . C32 . C31 . 121.2(10) no C27 . C32 . H32 . 118.9 no C31 . C32 . H32 . 119.8 no P2 . C33 . C34 . 119.0(8) no P2 . C33 . C38 . 124.4(9) no C34 . C33 . C38 . 116.2(10) no C33 . C34 . C35 . 121.3(11) no C33 . C34 . H33 . 118.4 no C35 . C34 . H33 . 120.3 no C34 . C35 . C36 . 119.6(13) no C34 . C35 . H34 . 120.0 no C36 . C35 . H34 . 120.4 no C35 . C36 . C37 . 121.6(14) no C35 . C36 . H35 . 119.1 no C37 . C36 . H35 . 119.2 no C36 . C37 . C38 . 119.1(14) no C36 . C37 . H36 . 120.0 no C38 . C37 . H36 . 120.9 no C33 . C38 . C37 . 122.1(12) no C33 . C38 . H37 . 118.4 no C37 . C38 . H37 . 119.5 no P2 . C39 . C40 . 119.4(7) no P2 . C39 . C44 . 122.5(7) no C40 . C39 . C44 . 118.1(9) no C39 . C40 . C41 . 120.8(10) no C39 . C40 . H38 . 118.7 no C41 . C40 . H38 . 120.4 no C40 . C41 . C42 . 119.4(11) no C40 . C41 . H39 . 120.1 no C42 . C41 . H39 . 120.5 no C41 . C42 . C43 . 121.4(10) no C41 . C42 . H40 . 119.0 no C43 . C42 . H40 . 119.5 no C42 . C43 . C44 . 120.0(10) no C42 . C43 . H41 . 119.9 no C44 . C43 . H41 . 120.1 no C39 . C44 . C43 . 120.2(10) no C39 . C44 . H42 . 119.2 no C43 . C44 . H42 . 120.6(1) no O11 . C45 . C46 . 128.3(16) no O11 . C45 . C47 . 118.5(15) no C46 . C45 . C47 . 111.8(15) no C45 . C46 . H47 . 109.9 no C45 . C46 . H48 . 108.8 no H47 . C46 . H48 . 109.5 no C45 . C46 . H49 . 109.7 no H47 . C46 . H49 . 109.5 no H48 . C46 . H49 . 109.5 no C45 . C47 . H50 . 108.6 no C45 . C47 . H51 . 112.0 no H50 . C47 . H51 . 109.5 no C45 . C47 . H52 . 107.8 no H50 . C47 . H52 . 109.5 no H51 . C47 . H52 . 109.5 no O12 . C48 . C49 . 120.7(15) no O12 . C48 . C50 . 126.5(17) no C49 . C48 . C50 . 111.3(16) no C48 . C49 . H53 . 110.7 no C48 . C49 . H54 . 111.2 no H53 . C49 . H54 . 109.5 no C48 . C49 . H55 . 106.5 no H53 . C49 . H55 . 109.5 no H54 . C49 . H55 . 109.5 no C48 . C50 . H56 . 111.7 no C48 . C50 . H57 . 107.7 no H56 . C50 . H57 . 109.5 no C48 . C50 . H58 . 109.0 no H56 . C50 . H58 . 109.5 no H57 . C50 . H58 . 109.5 no O1 . B1 . O3 . 110.2(8) yes O1 . B1 . O4 . 109.4(9) yes O3 . B1 . O4 . 108.6(9) yes O1 . B1 . O6 . 109.5(8) yes O3 . B1 . O6 . 107.5(9) yes O4 . B1 . O6 . 111.7(8) yes O1 . B2 . O2 . 120.3(12) no O1 . B2 . O7 . 121.3(12) no O2 . B2 . O7 . 118.4(11) no O2 . B3 . O3 . 120.4(11) no O2 . B3 . O8 . 117.4(11) no O3 . B3 . O8 . 122.0(13) no O4 . B4 . O5 . 122.4(11) no O4 . B4 . O9 . 118.6(11) no O5 . B4 . O9 . 119.0(10) no O5 . B5 . O6 . 120.7(11) no O5 . B5 . O10 . 117.0(11) no O6 . B5 . O10 . 122.1(11) no #===End of CIF