# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Shie-Ming Peng' 'Gin-Chen Huang' 'Yi-Lin Huang' 'Jau-Huei Kuo' 'Gene-Hsiang Lee' 'Isiah Po-Chun Liu' 'Chen-Yu Yeh' _publ_contact_author_name 'Shie-Ming Peng' _publ_contact_author_email SMPENG@NTU.EDU.TW _publ_section_title ; Further Investigations of Linear Trirhodium complexes: Experimental and Theoretical Studies of [Rh3(dpa)4Cl2] and [Rh3(dpa)4Cl2](BF4) [dpa = bis(2-pyridyl)amido anion] ; # Attachment 'compound 2cif.cif' data_ic8919 _database_code_depnum_ccdc_archive 'CCDC 708776' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H36 B Cl6 F4 N12 Rh3' _chemical_formula_weight 1317.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.3420(1) _cell_length_b 20.8203(2) _cell_length_c 20.3194(2) _cell_angle_alpha 90.00 _cell_angle_beta 93.6192(5) _cell_angle_gamma 90.00 _cell_volume 4788.73(8) _cell_formula_units_Z 4 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used all _cell_measurement_theta_min 1.40 _cell_measurement_theta_max 27.50 _exptl_crystal_description plate _exptl_crystal_colour 'drak green' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.827 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2600 _exptl_absorpt_coefficient_mu 1.419 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.774 _exptl_absorpt_correction_T_max 0.978 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'NONIUS KappaCCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 36859 _diffrn_reflns_av_R_equivalents 0.0529 _diffrn_reflns_av_sigmaI/netI 0.0477 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.40 _diffrn_reflns_theta_max 27.50 _reflns_number_total 10993 _reflns_number_gt 8147 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'NONIUS COLLECT' _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+8.3592P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0039(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 10993 _refine_ls_number_parameters 614 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0804 _refine_ls_R_factor_gt 0.0501 _refine_ls_wR_factor_ref 0.1484 _refine_ls_wR_factor_gt 0.1254 _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_restrained_S_all 1.110 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.21777(3) 0.301494(18) 0.373436(17) 0.02509(12) Uani 1 1 d . . . Rh2 Rh 0.18710(3) 0.248651(18) 0.271080(18) 0.02651(12) Uani 1 1 d . . . Rh3 Rh 0.16309(3) 0.218091(18) 0.158871(17) 0.02382(12) Uani 1 1 d . . . Cl1 Cl 0.23642(12) 0.34566(6) 0.48331(6) 0.0354(3) Uani 1 1 d . . . Cl2 Cl 0.13591(11) 0.17475(7) 0.04893(6) 0.0348(3) Uani 1 1 d . . . N1 N 0.1375(4) 0.38169(19) 0.33340(19) 0.0277(9) Uani 1 1 d . . . N2 N 0.0590(4) 0.3153(2) 0.24984(19) 0.0291(9) Uani 1 1 d . . . N3 N -0.0062(3) 0.25316(19) 0.15950(19) 0.0252(9) Uani 1 1 d . . . N4 N 0.3031(4) 0.21285(19) 0.39973(19) 0.0284(9) Uani 1 1 d . . . N5 N 0.3195(4) 0.1876(2) 0.28900(19) 0.0292(9) Uani 1 1 d . . . N6 N 0.3371(3) 0.18527(19) 0.17520(19) 0.0260(9) Uani 1 1 d . . . N7 N 0.3776(4) 0.33302(19) 0.3466(2) 0.0278(9) Uani 1 1 d . . . N8 N 0.3037(4) 0.31558(18) 0.23823(19) 0.0258(8) Uani 1 1 d . . . N9 N 0.2218(4) 0.30562(19) 0.13043(19) 0.0280(9) Uani 1 1 d . . . N10 N 0.0462(4) 0.2624(2) 0.38542(19) 0.0290(9) Uani 1 1 d . . . N11 N 0.0688(4) 0.1888(2) 0.3013(2) 0.0303(9) Uani 1 1 d . . . N12 N 0.0984(4) 0.13390(19) 0.2041(2) 0.0272(9) Uani 1 1 d . . . C1 C 0.1588(5) 0.4413(3) 0.3580(3) 0.0352(12) Uani 1 1 d . . . H1A H 0.2116 0.4456 0.3960 0.042 Uiso 1 1 calc R . . C2 C 0.1081(5) 0.4953(3) 0.3309(3) 0.0430(14) Uani 1 1 d . . . H2A H 0.1229 0.5362 0.3503 0.052 Uiso 1 1 calc R . . C3 C 0.0348(6) 0.4890(3) 0.2746(3) 0.0466(15) Uani 1 1 d . . . H3A H -0.0017 0.5260 0.2549 0.056 Uiso 1 1 calc R . . C4 C 0.0141(5) 0.4295(3) 0.2467(3) 0.0412(13) Uani 1 1 d . . . H4A H -0.0364 0.4254 0.2078 0.049 Uiso 1 1 calc R . . C5 C 0.0674(5) 0.3754(2) 0.2759(2) 0.0299(11) Uani 1 1 d . . . C6 C -0.0334(4) 0.2970(2) 0.2061(2) 0.0297(11) Uani 1 1 d . . . C7 C -0.1487(5) 0.3172(3) 0.2115(3) 0.0458(15) Uani 1 1 d . . . H7A H -0.1658 0.3486 0.2434 0.055 Uiso 1 1 calc R . . C8 C -0.2380(5) 0.2922(3) 0.1708(3) 0.0524(17) Uani 1 1 d . . . H8A H -0.3172 0.3060 0.1743 0.063 Uiso 1 1 calc R . . C9 C -0.2113(5) 0.2469(3) 0.1248(3) 0.0393(13) Uani 1 1 d . . . H9A H -0.2719 0.2287 0.0962 0.047 Uiso 1 1 calc R . . C10 C -0.0961(4) 0.2285(3) 0.1208(2) 0.0297(11) Uani 1 1 d . . . H10A H -0.0786 0.1969 0.0891 0.036 Uiso 1 1 calc R . . C11 C 0.3195(5) 0.1973(3) 0.4640(3) 0.0368(12) Uani 1 1 d . . . H11A H 0.2883 0.2252 0.4956 0.044 Uiso 1 1 calc R . . C12 C 0.3790(5) 0.1429(3) 0.4864(3) 0.0431(14) Uani 1 1 d . . . H12A H 0.3909 0.1346 0.5323 0.052 Uiso 1 1 calc R . . C13 C 0.4207(5) 0.1009(3) 0.4410(3) 0.0412(13) Uani 1 1 d . . . H13A H 0.4607 0.0627 0.4549 0.049 Uiso 1 1 calc R . . C14 C 0.4035(5) 0.1154(3) 0.3749(3) 0.0373(12) Uani 1 1 d . . . H14A H 0.4318 0.0868 0.3430 0.045 Uiso 1 1 calc R . . C15 C 0.3447(4) 0.1718(2) 0.3541(2) 0.0288(10) Uani 1 1 d . . . C16 C 0.3898(4) 0.1756(2) 0.2377(2) 0.0272(10) Uani 1 1 d . . . C17 C 0.5097(5) 0.1593(2) 0.2449(3) 0.0324(11) Uani 1 1 d . . . H17A H 0.5465 0.1542 0.2879 0.039 Uiso 1 1 calc R . . C18 C 0.5747(5) 0.1506(3) 0.1914(3) 0.0364(12) Uani 1 1 d . . . H18A H 0.6555 0.1384 0.1967 0.044 Uiso 1 1 calc R . . C19 C 0.5199(5) 0.1601(3) 0.1283(3) 0.0358(12) Uani 1 1 d . . . H19A H 0.5628 0.1542 0.0901 0.043 Uiso 1 1 calc R . . C20 C 0.4045(4) 0.1778(2) 0.1227(2) 0.0304(11) Uani 1 1 d . . . H20A H 0.3689 0.1854 0.0798 0.036 Uiso 1 1 calc R . . C21 C 0.4690(4) 0.3459(2) 0.3908(3) 0.0325(11) Uani 1 1 d . . . H21A H 0.4569 0.3414 0.4365 0.039 Uiso 1 1 calc R . . C22 C 0.5774(5) 0.3649(3) 0.3728(3) 0.0370(12) Uani 1 1 d . . . H22A H 0.6394 0.3736 0.4052 0.044 Uiso 1 1 calc R . . C23 C 0.5952(5) 0.3711(3) 0.3062(3) 0.0371(12) Uani 1 1 d . . . H23A H 0.6692 0.3854 0.2924 0.045 Uiso 1 1 calc R . . C24 C 0.5047(4) 0.3565(2) 0.2603(3) 0.0318(11) Uani 1 1 d . . . H24A H 0.5166 0.3600 0.2146 0.038 Uiso 1 1 calc R . . C25 C 0.3955(4) 0.3368(2) 0.2808(2) 0.0280(10) Uani 1 1 d . . . C26 C 0.2802(4) 0.3428(2) 0.1773(2) 0.0281(10) Uani 1 1 d . . . C27 C 0.3036(5) 0.4080(3) 0.1629(3) 0.0388(13) Uani 1 1 d . . . H27A H 0.3421 0.4348 0.1955 0.047 Uiso 1 1 calc R . . C28 C 0.2706(5) 0.4321(3) 0.1021(3) 0.0464(15) Uani 1 1 d . . . H28A H 0.2867 0.4758 0.0925 0.056 Uiso 1 1 calc R . . C29 C 0.2137(6) 0.3937(3) 0.0543(3) 0.0488(15) Uani 1 1 d . . . H29A H 0.1929 0.4100 0.0115 0.059 Uiso 1 1 calc R . . C30 C 0.1881(5) 0.3310(3) 0.0706(2) 0.0363(12) Uani 1 1 d . . . H30A H 0.1457 0.3048 0.0389 0.044 Uiso 1 1 calc R . . C31 C -0.0244(5) 0.2931(3) 0.4267(2) 0.0345(12) Uani 1 1 d . . . H31A H 0.0079 0.3279 0.4521 0.041 Uiso 1 1 calc R . . C32 C -0.1401(5) 0.2767(3) 0.4336(3) 0.0408(13) Uani 1 1 d . . . H32A H -0.1864 0.2998 0.4630 0.049 Uiso 1 1 calc R . . C33 C -0.1885(5) 0.2259(3) 0.3971(3) 0.0401(13) Uani 1 1 d . . . H33A H -0.2677 0.2129 0.4020 0.048 Uiso 1 1 calc R . . C34 C -0.1206(5) 0.1948(3) 0.3538(3) 0.0359(12) Uani 1 1 d . . . H34A H -0.1534 0.1605 0.3278 0.043 Uiso 1 1 calc R . . C35 C -0.0035(5) 0.2132(2) 0.3476(2) 0.0291(11) Uani 1 1 d . . . C36 C 0.0511(4) 0.1336(2) 0.2647(2) 0.0277(10) Uani 1 1 d . . . C37 C -0.0040(5) 0.0785(2) 0.2880(3) 0.0353(12) Uani 1 1 d . . . H37A H -0.0363 0.0789 0.3301 0.042 Uiso 1 1 calc R . . C38 C -0.0111(5) 0.0238(3) 0.2496(3) 0.0374(12) Uani 1 1 d . . . H38A H -0.0523 -0.0129 0.2636 0.045 Uiso 1 1 calc R . . C39 C 0.0425(5) 0.0234(3) 0.1906(3) 0.0384(13) Uani 1 1 d . . . H39A H 0.0431 -0.0148 0.1649 0.046 Uiso 1 1 calc R . . C40 C 0.0947(5) 0.0779(3) 0.1692(2) 0.0334(11) Uani 1 1 d . . . H40A H 0.1300 0.0768 0.1280 0.040 Uiso 1 1 calc R . . B1 B 0.7210(7) 0.0122(4) 0.3653(4) 0.0500(18) Uani 1 1 d . . . F1 F 0.6922(4) 0.0621(2) 0.3237(3) 0.0877(15) Uani 1 1 d . . . F2 F 0.7687(4) -0.0373(2) 0.3295(3) 0.0800(13) Uani 1 1 d . . . F3 F 0.6234(4) -0.0099(3) 0.3938(3) 0.0924(16) Uani 1 1 d . . . F4 F 0.8074(4) 0.0328(2) 0.4107(2) 0.0867(15) Uani 1 1 d . . . C41 C 0.5453(12) 0.4073(4) 0.0320(5) 0.121(5) Uani 1 1 d . . . H41A H 0.4726 0.4331 0.0352 0.145 Uiso 1 1 calc R . . H41B H 0.6066 0.4258 0.0633 0.145 Uiso 1 1 calc R . . Cl3 Cl 0.51601(15) 0.32778(9) 0.05721(9) 0.0580(4) Uani 1 1 d . . . Cl4 Cl 0.5905(2) 0.41453(10) -0.04438(10) 0.0755(6) Uani 1 1 d . . . C42 C 0.3592(8) -0.0087(4) -0.0611(4) 0.080(2) Uani 1 1 d . . . H42A H 0.4404 -0.0023 -0.0751 0.096 Uiso 1 1 calc R . . H42B H 0.3576 -0.0501 -0.0372 0.096 Uiso 1 1 calc R . . Cl5 Cl 0.3267(3) 0.05183(11) -0.00825(11) 0.0950(8) Uani 1 1 d . . . Cl6 Cl 0.2642(3) -0.01302(16) -0.12966(16) 0.1352(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0323(2) 0.0227(2) 0.0200(2) -0.00282(14) -0.00057(15) 0.00151(15) Rh2 0.0361(2) 0.0223(2) 0.0207(2) -0.00288(14) -0.00121(16) 0.00196(15) Rh3 0.0269(2) 0.0247(2) 0.01969(19) -0.00131(14) 0.00016(14) -0.00056(15) Cl1 0.0465(7) 0.0356(7) 0.0239(6) -0.0063(5) -0.0006(5) 0.0023(6) Cl2 0.0353(7) 0.0448(8) 0.0242(6) -0.0062(5) 0.0014(5) -0.0034(6) N1 0.037(2) 0.020(2) 0.027(2) -0.0011(16) 0.0025(17) 0.0034(17) N2 0.035(2) 0.028(2) 0.024(2) -0.0001(17) -0.0012(17) 0.0058(18) N3 0.028(2) 0.027(2) 0.021(2) 0.0010(16) 0.0003(16) 0.0005(16) N4 0.036(2) 0.026(2) 0.023(2) -0.0009(16) -0.0035(17) 0.0006(17) N5 0.037(2) 0.027(2) 0.023(2) -0.0022(17) -0.0011(17) 0.0045(18) N6 0.029(2) 0.024(2) 0.024(2) -0.0028(16) 0.0004(16) -0.0005(17) N7 0.031(2) 0.024(2) 0.028(2) -0.0025(17) 0.0000(17) -0.0003(17) N8 0.033(2) 0.0186(19) 0.026(2) -0.0021(16) -0.0016(16) -0.0013(16) N9 0.033(2) 0.025(2) 0.026(2) 0.0064(17) 0.0005(17) -0.0013(18) N10 0.036(2) 0.028(2) 0.023(2) 0.0003(17) -0.0001(17) 0.0027(18) N11 0.042(2) 0.024(2) 0.025(2) -0.0008(17) 0.0025(18) -0.0028(18) N12 0.030(2) 0.022(2) 0.029(2) -0.0020(16) -0.0012(17) 0.0000(17) C1 0.042(3) 0.031(3) 0.034(3) -0.007(2) 0.004(2) 0.001(2) C2 0.058(4) 0.021(3) 0.050(4) -0.003(2) 0.009(3) 0.001(3) C3 0.071(4) 0.029(3) 0.039(3) 0.004(2) 0.003(3) 0.016(3) C4 0.053(3) 0.033(3) 0.037(3) 0.001(2) -0.004(3) 0.013(3) C5 0.038(3) 0.026(3) 0.026(2) -0.001(2) 0.002(2) 0.011(2) C6 0.034(3) 0.033(3) 0.022(2) 0.003(2) -0.001(2) 0.003(2) C7 0.041(3) 0.054(4) 0.042(3) -0.019(3) -0.002(3) 0.011(3) C8 0.033(3) 0.077(5) 0.047(4) -0.016(3) 0.000(3) 0.013(3) C9 0.033(3) 0.055(4) 0.030(3) -0.004(2) -0.003(2) -0.004(3) C10 0.035(3) 0.033(3) 0.021(2) -0.001(2) -0.0002(19) -0.002(2) C11 0.047(3) 0.038(3) 0.025(3) 0.005(2) -0.003(2) -0.002(2) C12 0.053(4) 0.045(3) 0.030(3) 0.010(2) -0.006(2) 0.005(3) C13 0.051(3) 0.035(3) 0.037(3) 0.010(2) -0.002(3) 0.012(3) C14 0.045(3) 0.030(3) 0.037(3) 0.004(2) 0.003(2) 0.011(2) C15 0.033(3) 0.026(3) 0.026(2) 0.001(2) -0.002(2) 0.001(2) C16 0.038(3) 0.016(2) 0.027(2) -0.0011(18) -0.002(2) -0.001(2) C17 0.038(3) 0.028(3) 0.031(3) 0.001(2) -0.001(2) -0.001(2) C18 0.031(3) 0.030(3) 0.048(3) 0.003(2) 0.006(2) 0.001(2) C19 0.034(3) 0.039(3) 0.035(3) -0.004(2) 0.010(2) -0.003(2) C20 0.033(3) 0.032(3) 0.027(2) -0.001(2) 0.004(2) -0.005(2) C21 0.035(3) 0.030(3) 0.032(3) -0.003(2) -0.006(2) 0.000(2) C22 0.035(3) 0.033(3) 0.041(3) -0.006(2) -0.009(2) 0.001(2) C23 0.030(3) 0.035(3) 0.046(3) -0.002(2) 0.002(2) -0.001(2) C24 0.029(3) 0.032(3) 0.034(3) -0.005(2) 0.002(2) 0.005(2) C25 0.037(3) 0.016(2) 0.030(3) -0.0018(19) -0.003(2) 0.006(2) C26 0.031(3) 0.025(3) 0.028(2) 0.003(2) 0.001(2) 0.003(2) C27 0.043(3) 0.027(3) 0.046(3) 0.004(2) -0.002(2) -0.002(2) C28 0.050(4) 0.035(3) 0.052(4) 0.020(3) -0.007(3) -0.006(3) C29 0.056(4) 0.048(4) 0.042(3) 0.020(3) -0.004(3) -0.003(3) C30 0.040(3) 0.043(3) 0.025(3) 0.009(2) -0.001(2) 0.000(2) C31 0.042(3) 0.038(3) 0.023(2) -0.004(2) 0.004(2) 0.010(2) C32 0.038(3) 0.057(4) 0.028(3) -0.007(3) 0.003(2) 0.009(3) C33 0.035(3) 0.048(4) 0.039(3) 0.004(3) 0.009(2) 0.000(3) C34 0.039(3) 0.033(3) 0.035(3) -0.001(2) -0.001(2) 0.000(2) C35 0.040(3) 0.026(3) 0.021(2) 0.0007(19) 0.002(2) 0.002(2) C36 0.035(3) 0.023(2) 0.024(2) -0.0025(19) -0.0018(19) 0.001(2) C37 0.045(3) 0.026(3) 0.036(3) 0.004(2) 0.008(2) -0.002(2) C38 0.048(3) 0.022(3) 0.042(3) 0.002(2) 0.004(3) -0.007(2) C39 0.047(3) 0.029(3) 0.039(3) -0.010(2) 0.005(2) -0.006(2) C40 0.036(3) 0.036(3) 0.028(3) -0.008(2) 0.003(2) -0.001(2) B1 0.049(4) 0.041(4) 0.059(5) -0.002(3) -0.004(4) -0.001(3) F1 0.085(3) 0.068(3) 0.105(4) 0.026(3) -0.027(3) 0.009(2) F2 0.080(3) 0.058(3) 0.105(4) -0.013(3) 0.025(3) -0.002(2) F3 0.075(3) 0.094(4) 0.112(4) -0.007(3) 0.035(3) -0.016(3) F4 0.090(3) 0.082(3) 0.083(3) -0.001(3) -0.036(3) -0.010(3) C41 0.196(12) 0.054(5) 0.125(9) -0.026(5) 0.098(8) -0.047(7) Cl3 0.0601(10) 0.0534(10) 0.0598(10) 0.0046(8) -0.0008(8) -0.0087(8) Cl4 0.0980(15) 0.0624(12) 0.0643(12) 0.0118(9) -0.0074(10) -0.0115(11) C42 0.098(6) 0.074(6) 0.068(5) 0.013(4) 0.012(5) 0.001(5) Cl5 0.150(2) 0.0617(13) 0.0712(14) 0.0055(11) -0.0105(14) 0.0197(14) Cl6 0.141(2) 0.134(3) 0.122(2) -0.054(2) -0.0605(19) 0.076(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 N7 2.034(4) . ? Rh1 N1 2.046(4) . ? Rh1 N4 2.136(4) . ? Rh1 N10 2.137(4) . ? Rh1 Rh2 2.3592(5) . ? Rh1 Cl1 2.4115(12) . ? Rh2 N11 1.959(4) . ? Rh2 N5 1.983(4) . ? Rh2 N2 2.035(4) . ? Rh2 N8 2.061(4) . ? Rh2 Rh3 2.3663(5) . ? Rh3 N9 2.036(4) . ? Rh3 N3 2.055(4) . ? Rh3 N6 2.095(4) . ? Rh3 N12 2.130(4) . ? Rh3 Cl2 2.4110(12) . ? N1 C1 1.353(6) . ? N1 C5 1.377(6) . ? N2 C5 1.360(6) . ? N2 C6 1.384(6) . ? N3 C10 1.349(6) . ? N3 C6 1.365(6) . ? N4 C11 1.347(6) . ? N4 C15 1.367(6) . ? N5 C15 1.375(6) . ? N5 C16 1.375(6) . ? N6 C20 1.360(6) . ? N6 C16 1.384(6) . ? N7 C21 1.355(6) . ? N7 C25 1.367(6) . ? N8 C26 1.372(6) . ? N8 C25 1.384(6) . ? N9 C30 1.358(6) . ? N9 C26 1.366(6) . ? N10 C31 1.356(6) . ? N10 C35 1.380(6) . ? N11 C36 1.376(6) . ? N11 C35 1.383(6) . ? N12 C40 1.365(6) . ? N12 C36 1.375(6) . ? C1 C2 1.364(8) . ? C2 C3 1.377(9) . ? C3 C4 1.376(8) . ? C4 C5 1.394(7) . ? C6 C7 1.384(8) . ? C7 C8 1.369(8) . ? C8 C9 1.375(8) . ? C9 C10 1.368(7) . ? C11 C12 1.380(8) . ? C12 C13 1.377(8) . ? C13 C14 1.378(8) . ? C14 C15 1.403(7) . ? C16 C17 1.400(7) . ? C17 C18 1.365(7) . ? C18 C19 1.402(8) . ? C19 C20 1.358(7) . ? C21 C22 1.364(8) . ? C22 C23 1.388(8) . ? C23 C24 1.377(7) . ? C24 C25 1.393(7) . ? C26 C27 1.417(7) . ? C27 C28 1.364(8) . ? C28 C29 1.386(9) . ? C29 C30 1.382(8) . ? C31 C32 1.372(8) . ? C32 C33 1.386(8) . ? C33 C34 1.368(8) . ? C34 C35 1.396(7) . ? C36 C37 1.403(7) . ? C37 C38 1.381(7) . ? C38 C39 1.378(8) . ? C39 C40 1.364(8) . ? B1 F3 1.362(9) . ? B1 F1 1.367(9) . ? B1 F4 1.371(8) . ? B1 F2 1.392(9) . ? C41 Cl4 1.673(9) . ? C41 Cl3 1.770(9) . ? C42 Cl6 1.709(9) . ? C42 Cl5 1.710(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N7 Rh1 N1 90.68(16) . . ? N7 Rh1 N4 87.05(16) . . ? N1 Rh1 N4 171.07(15) . . ? N7 Rh1 N10 170.56(16) . . ? N1 Rh1 N10 88.28(16) . . ? N4 Rh1 N10 92.54(16) . . ? N7 Rh1 Rh2 89.91(11) . . ? N1 Rh1 Rh2 89.59(11) . . ? N4 Rh1 Rh2 81.77(11) . . ? N10 Rh1 Rh2 80.70(11) . . ? N7 Rh1 Cl1 95.60(12) . . ? N1 Rh1 Cl1 93.89(11) . . ? N4 Rh1 Cl1 94.93(11) . . ? N10 Rh1 Cl1 93.83(11) . . ? Rh2 Rh1 Cl1 173.44(4) . . ? N11 Rh2 N5 93.47(18) . . ? N11 Rh2 N2 90.35(18) . . ? N5 Rh2 N2 176.15(17) . . ? N11 Rh2 N8 176.61(16) . . ? N5 Rh2 N8 89.92(17) . . ? N2 Rh2 N8 86.26(16) . . ? N11 Rh2 Rh1 94.95(12) . . ? N5 Rh2 Rh1 93.96(11) . . ? N2 Rh2 Rh1 86.14(11) . . ? N8 Rh2 Rh1 84.74(11) . . ? N11 Rh2 Rh3 95.25(12) . . ? N5 Rh2 Rh3 92.54(11) . . ? N2 Rh2 Rh3 86.66(11) . . ? N8 Rh2 Rh3 84.66(11) . . ? Rh1 Rh2 Rh3 167.54(2) . . ? N9 Rh3 N3 90.36(16) . . ? N9 Rh3 N6 90.87(16) . . ? N3 Rh3 N6 170.43(15) . . ? N9 Rh3 N12 170.48(16) . . ? N3 Rh3 N12 86.70(15) . . ? N6 Rh3 N12 90.56(15) . . ? N9 Rh3 Rh2 90.74(11) . . ? N3 Rh3 Rh2 87.09(11) . . ? N6 Rh3 Rh2 83.41(10) . . ? N12 Rh3 Rh2 80.07(11) . . ? N9 Rh3 Cl2 95.57(12) . . ? N3 Rh3 Cl2 94.24(11) . . ? N6 Rh3 Cl2 95.09(11) . . ? N12 Rh3 Cl2 93.68(11) . . ? Rh2 Rh3 Cl2 173.54(4) . . ? C1 N1 C5 118.8(4) . . ? C1 N1 Rh1 122.4(3) . . ? C5 N1 Rh1 118.6(3) . . ? C5 N2 C6 122.4(4) . . ? C5 N2 Rh2 120.8(3) . . ? C6 N2 Rh2 116.7(3) . . ? C10 N3 C6 117.6(4) . . ? C10 N3 Rh3 122.2(3) . . ? C6 N3 Rh3 119.6(3) . . ? C11 N4 C15 118.4(4) . . ? C11 N4 Rh1 118.9(4) . . ? C15 N4 Rh1 122.7(3) . . ? C15 N5 C16 126.2(4) . . ? C15 N5 Rh2 116.0(3) . . ? C16 N5 Rh2 116.5(3) . . ? C20 N6 C16 118.1(4) . . ? C20 N6 Rh3 118.9(3) . . ? C16 N6 Rh3 122.8(3) . . ? C21 N7 C25 118.8(4) . . ? C21 N7 Rh1 122.9(3) . . ? C25 N7 Rh1 118.1(3) . . ? C26 N8 C25 121.9(4) . . ? C26 N8 Rh2 118.6(3) . . ? C25 N8 Rh2 119.1(3) . . ? C30 N9 C26 120.1(4) . . ? C30 N9 Rh3 121.5(4) . . ? C26 N9 Rh3 117.5(3) . . ? C31 N10 C35 117.3(4) . . ? C31 N10 Rh1 118.0(4) . . ? C35 N10 Rh1 124.2(3) . . ? C36 N11 C35 127.0(4) . . ? C36 N11 Rh2 116.2(3) . . ? C35 N11 Rh2 115.2(3) . . ? C40 N12 C36 117.5(4) . . ? C40 N12 Rh3 118.6(3) . . ? C36 N12 Rh3 123.7(3) . . ? N1 C1 C2 123.0(5) . . ? C1 C2 C3 118.4(5) . . ? C4 C3 C2 120.3(5) . . ? C3 C4 C5 119.7(5) . . ? N2 C5 N1 116.2(4) . . ? N2 C5 C4 124.1(5) . . ? N1 C5 C4 119.7(5) . . ? N3 C6 N2 115.7(4) . . ? N3 C6 C7 120.9(5) . . ? N2 C6 C7 123.1(5) . . ? C8 C7 C6 120.2(5) . . ? C7 C8 C9 119.0(5) . . ? C10 C9 C8 119.0(5) . . ? N3 C10 C9 123.2(5) . . ? N4 C11 C12 123.5(5) . . ? C13 C12 C11 118.8(5) . . ? C12 C13 C14 118.8(5) . . ? C13 C14 C15 120.8(5) . . ? N4 C15 N5 116.3(4) . . ? N4 C15 C14 119.8(4) . . ? N5 C15 C14 123.8(5) . . ? N5 C16 N6 115.6(4) . . ? N5 C16 C17 124.8(4) . . ? N6 C16 C17 119.5(4) . . ? C18 C17 C16 121.2(5) . . ? C17 C18 C19 118.6(5) . . ? C20 C19 C18 119.0(5) . . ? C19 C20 N6 123.5(5) . . ? N7 C21 C22 123.0(5) . . ? C21 C22 C23 118.5(5) . . ? C24 C23 C22 119.5(5) . . ? C23 C24 C25 120.1(5) . . ? N7 C25 N8 116.1(4) . . ? N7 C25 C24 120.0(4) . . ? N8 C25 C24 123.7(4) . . ? N9 C26 N8 117.0(4) . . ? N9 C26 C27 119.2(4) . . ? N8 C26 C27 123.6(5) . . ? C28 C27 C26 119.7(5) . . ? C27 C28 C29 120.7(6) . . ? C30 C29 C28 118.3(5) . . ? N9 C30 C29 121.9(5) . . ? N10 C31 C32 123.5(5) . . ? C31 C32 C33 118.9(5) . . ? C34 C33 C32 119.1(5) . . ? C33 C34 C35 120.3(5) . . ? N10 C35 N11 114.4(4) . . ? N10 C35 C34 120.7(5) . . ? N11 C35 C34 124.7(5) . . ? N12 C36 N11 115.4(4) . . ? N12 C36 C37 120.9(4) . . ? N11 C36 C37 123.5(4) . . ? C38 C37 C36 119.6(5) . . ? C39 C38 C37 119.0(5) . . ? C40 C39 C38 119.7(5) . . ? C39 C40 N12 123.0(5) . . ? F3 B1 F1 110.6(6) . . ? F3 B1 F4 112.6(6) . . ? F1 B1 F4 108.2(6) . . ? F3 B1 F2 109.0(6) . . ? F1 B1 F2 109.0(6) . . ? F4 B1 F2 107.4(6) . . ? Cl4 C41 Cl3 115.2(5) . . ? Cl6 C42 Cl5 113.6(5) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.291 _refine_diff_density_min -1.428 _refine_diff_density_rms 0.348